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 3ijo_1_H DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLSE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.623 176.600 0.039 0.000 0.988 4 K CA 0.000 56.299 56.287 0.020 0.000 0.838 4 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 5 T N 2.058 116.633 114.554 0.036 0.000 2.752 5 T HA 0.399 4.748 4.350 -0.000 0.000 0.295 5 T C 0.248 174.969 174.700 0.034 0.000 0.923 5 T CA -0.244 61.891 62.100 0.057 0.000 1.112 5 T CB 0.394 69.284 68.868 0.037 0.000 0.884 5 T HN 0.528 nan 8.240 nan 0.000 0.525 6 V N 5.358 125.298 119.914 0.044 0.000 2.521 6 V HA 0.073 4.193 4.120 -0.000 0.000 0.286 6 V C 0.555 176.656 176.094 0.012 0.000 1.034 6 V CA -0.387 61.871 62.300 -0.071 0.000 1.045 6 V CB 0.988 32.600 31.823 -0.351 0.000 0.974 6 V HN 0.629 nan 8.190 nan 0.000 0.480 7 V N 6.906 126.803 119.914 -0.028 0.000 2.389 7 V HA 0.171 4.291 4.120 -0.000 0.000 0.264 7 V C 0.173 176.261 176.094 -0.010 0.000 1.049 7 V CA -0.220 62.080 62.300 0.000 0.000 0.932 7 V CB 1.295 33.109 31.823 -0.015 0.000 1.011 7 V HN 0.610 nan 8.190 nan 0.000 0.475 8 V N 4.649 124.587 119.914 0.040 0.000 2.383 8 V HA 0.299 4.419 4.120 -0.000 0.000 0.275 8 V C 0.542 176.624 176.094 -0.020 0.000 1.036 8 V CA -0.154 62.154 62.300 0.014 0.000 0.889 8 V CB 1.593 33.464 31.823 0.079 0.000 0.985 8 V HN 0.898 nan 8.190 nan 0.000 0.459 9 T N 3.985 118.509 114.554 -0.050 0.000 2.837 9 T HA 0.597 4.947 4.350 -0.000 0.000 0.285 9 T C -0.182 174.463 174.700 -0.091 0.000 0.984 9 T CA 0.111 62.170 62.100 -0.068 0.000 1.049 9 T CB 1.255 70.084 68.868 -0.065 0.000 0.947 9 T HN 0.930 nan 8.240 nan 0.000 0.472 10 T N 3.454 117.933 114.554 -0.125 0.000 2.645 10 T HA 0.690 5.040 4.350 -0.000 0.000 0.300 10 T C -1.774 172.809 174.700 -0.194 0.000 1.210 10 T CA -0.644 61.363 62.100 -0.154 0.000 1.034 10 T CB 1.101 69.875 68.868 -0.158 0.000 1.537 10 T HN 0.686 nan 8.240 nan 0.000 0.492 11 I N 1.146 121.588 120.570 -0.214 0.000 2.802 11 I HA 0.533 4.703 4.170 -0.000 0.000 0.298 11 I C -1.296 174.725 176.117 -0.161 0.000 1.176 11 I CA -1.255 59.907 61.300 -0.230 0.000 1.025 11 I CB 1.820 39.581 38.000 -0.399 0.000 1.243 11 I HN 0.567 nan 8.210 nan 0.000 0.424 12 L N 5.761 126.918 121.223 -0.110 0.000 2.342 12 L HA 0.359 4.699 4.340 -0.000 0.000 0.285 12 L C -0.712 176.155 176.870 -0.004 0.000 1.095 12 L CA 0.286 55.098 54.840 -0.045 0.000 0.843 12 L CB 0.097 42.155 42.059 -0.002 0.000 1.201 12 L HN 0.478 nan 8.230 nan 0.000 0.445 13 E N 2.165 122.376 120.200 0.019 0.000 2.349 13 E HA 0.256 4.606 4.350 -0.000 0.000 0.290 13 E C -1.199 175.435 176.600 0.058 0.000 0.901 13 E CA -0.344 56.112 56.400 0.093 0.000 0.800 13 E CB 1.428 31.226 29.700 0.164 0.000 1.303 13 E HN 0.386 nan 8.360 nan 0.000 0.397 14 S N 5.557 121.224 115.700 -0.054 0.000 2.565 14 S HA 0.298 4.768 4.470 -0.000 0.000 0.276 14 S C -1.882 172.275 174.600 -0.739 0.000 1.326 14 S CA -0.877 57.115 58.200 -0.347 0.000 1.045 14 S CB 0.977 64.041 63.200 -0.226 0.000 0.918 14 S HN 0.515 nan 8.310 nan 0.000 0.505 15 P HA 0.198 nan 4.420 nan 0.000 0.259 15 P C -0.089 176.656 177.300 -0.926 0.000 1.530 15 P CA -0.073 62.338 63.100 -1.148 0.000 1.022 15 P CB -0.068 30.788 31.700 -1.407 0.000 1.514 16 Y N 0.211 120.249 120.300 -0.436 0.000 2.109 16 Y HA -0.023 4.527 4.550 -0.000 0.000 0.285 16 Y C 1.443 177.166 175.900 -0.296 0.000 1.131 16 Y CA 1.130 59.078 58.100 -0.252 0.000 1.121 16 Y CB -0.422 37.970 38.460 -0.114 0.000 0.987 16 Y HN -0.244 nan 8.280 nan 0.000 0.495 17 V N 1.163 121.024 119.914 -0.089 0.000 2.569 17 V HA 0.362 4.482 4.120 -0.000 0.000 0.301 17 V C -0.655 175.389 176.094 -0.083 0.000 1.044 17 V CA -0.902 61.321 62.300 -0.129 0.000 0.874 17 V CB 1.679 33.414 31.823 -0.146 0.000 1.002 17 V HN 0.099 nan 8.190 nan 0.000 0.424 18 M N 4.505 124.079 119.600 -0.044 0.000 2.518 18 M HA 0.591 5.071 4.480 -0.000 0.000 0.300 18 M C -0.677 175.702 176.300 0.132 0.000 1.175 18 M CA -0.690 54.624 55.300 0.022 0.000 0.890 18 M CB 2.399 34.972 32.600 -0.045 0.000 1.710 18 M HN 0.391 nan 8.290 nan 0.000 0.453 19 M N 2.678 122.353 119.600 0.126 0.000 2.227 19 M HA 0.203 4.683 4.480 -0.000 0.000 0.349 19 M C -0.341 175.953 176.300 -0.009 0.000 1.443 19 M CA 0.320 55.649 55.300 0.049 0.000 1.110 19 M CB 0.144 32.776 32.600 0.054 0.000 1.773 19 M HN 0.565 nan 8.290 nan 0.000 0.463 20 K N 2.844 123.171 120.400 -0.122 0.000 2.436 20 K HA -0.016 4.304 4.320 -0.000 0.000 0.275 20 K C 0.016 176.681 176.600 0.108 0.000 0.999 20 K CA 0.083 56.282 56.287 -0.147 0.000 0.980 20 K CB 0.442 32.507 32.500 -0.725 0.000 0.919 20 K HN 0.367 nan 8.250 nan 0.000 0.484 21 K N 2.503 122.991 120.400 0.146 0.000 2.441 21 K HA -0.216 4.104 4.320 -0.000 0.000 0.273 21 K C -0.403 176.344 176.600 0.244 0.000 1.090 21 K CA 1.170 57.556 56.287 0.166 0.000 1.158 21 K CB -0.477 32.096 32.500 0.122 0.000 0.847 21 K HN 0.696 nan 8.250 nan 0.000 0.483 22 N N 2.081 120.850 118.700 0.114 0.000 2.782 22 N HA -0.217 4.523 4.740 -0.000 0.000 0.251 22 N C -0.713 174.733 175.510 -0.108 0.000 1.101 22 N CA 0.555 53.603 53.050 -0.003 0.000 0.764 22 N CB -0.919 37.532 38.487 -0.061 0.000 1.122 22 N HN 0.641 nan 8.380 nan 0.000 0.561 23 H N -0.657 118.382 119.070 -0.052 0.000 2.594 23 H HA 0.198 4.754 4.556 -0.000 0.000 0.279 23 H C 1.158 176.425 175.328 -0.101 0.000 1.042 23 H CA -0.004 55.995 56.048 -0.082 0.000 1.177 23 H CB 0.482 30.174 29.762 -0.115 0.000 1.524 23 H HN 0.230 nan 8.280 nan 0.000 0.537 24 E N 0.382 120.589 120.200 0.012 0.000 2.160 24 E HA -0.152 4.197 4.350 -0.000 0.000 0.195 24 E C 1.106 177.693 176.600 -0.022 0.000 0.991 24 E CA 1.309 57.702 56.400 -0.011 0.000 0.810 24 E CB -0.024 29.675 29.700 -0.000 0.000 0.742 24 E HN 0.521 nan 8.360 nan 0.000 0.466 25 M N -0.261 119.322 119.600 -0.029 0.000 2.428 25 M HA 0.133 4.612 4.480 -0.000 0.000 0.239 25 M C -0.173 176.107 176.300 -0.033 0.000 1.121 25 M CA -0.316 54.967 55.300 -0.029 0.000 1.019 25 M CB 0.432 33.013 32.600 -0.032 0.000 1.485 25 M HN -0.010 nan 8.290 nan 0.000 0.484 26 L N 0.887 122.088 121.223 -0.036 0.000 2.543 26 L HA 0.189 4.529 4.340 -0.000 0.000 0.231 26 L C 0.694 177.549 176.870 -0.025 0.000 1.194 26 L CA 0.149 54.973 54.840 -0.027 0.000 0.823 26 L CB 0.363 42.423 42.059 0.000 0.000 1.374 26 L HN 0.200 nan 8.230 nan 0.000 0.507 27 E N -0.647 119.543 120.200 -0.017 0.000 2.238 27 E HA 0.641 4.990 4.350 -0.000 0.000 0.267 27 E C -0.071 176.523 176.600 -0.010 0.000 0.887 27 E CA -0.564 55.829 56.400 -0.012 0.000 0.769 27 E CB 1.635 31.331 29.700 -0.007 0.000 1.187 27 E HN 0.742 nan 8.360 nan 0.000 0.416 28 G N 2.746 111.550 108.800 0.007 0.000 2.698 28 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.233 28 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.233 28 G C 0.264 175.191 174.900 0.046 0.000 1.352 28 G CA 0.057 45.168 45.100 0.019 0.000 0.879 28 G HN 0.609 nan 8.290 nan 0.000 0.567 29 N N 0.491 119.216 118.700 0.041 0.000 2.348 29 N HA -0.079 4.661 4.740 -0.000 0.000 0.185 29 N C 1.923 177.488 175.510 0.093 0.000 1.019 29 N CA 1.267 54.383 53.050 0.109 0.000 0.880 29 N CB -0.209 38.275 38.487 -0.006 0.000 0.965 29 N HN 0.630 nan 8.380 nan 0.000 0.437 30 E N 1.464 121.673 120.200 0.015 0.000 2.265 30 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 30 E C 1.374 177.914 176.600 -0.099 0.000 0.996 30 E CA 0.521 56.915 56.400 -0.009 0.000 0.832 30 E CB 0.089 29.797 29.700 0.014 0.000 0.756 30 E HN 0.365 nan 8.360 nan 0.000 0.491 31 R N -0.939 119.438 120.500 -0.204 0.000 2.152 31 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 31 R C 0.289 176.250 176.300 -0.565 0.000 1.117 31 R CA 0.837 56.671 56.100 -0.443 0.000 0.981 31 R CB -0.019 29.841 30.300 -0.733 0.000 0.870 31 R HN 0.076 nan 8.270 nan 0.000 0.451 32 Y N 0.399 120.654 120.300 -0.075 0.000 2.420 32 Y HA 0.265 4.815 4.550 -0.000 0.000 0.334 32 Y C 0.144 175.998 175.900 -0.077 0.000 1.094 32 Y CA -1.346 56.709 58.100 -0.074 0.000 1.126 32 Y CB 1.342 39.776 38.460 -0.042 0.000 1.217 32 Y HN 0.016 nan 8.280 nan 0.000 0.462 33 E N 0.353 120.594 120.200 0.068 0.000 2.416 33 E HA 0.882 5.232 4.350 -0.000 0.000 0.273 33 E C -0.643 175.777 176.600 -0.300 0.000 0.935 33 E CA -1.309 55.092 56.400 0.002 0.000 0.784 33 E CB 2.769 32.547 29.700 0.131 0.000 1.301 33 E HN 0.848 nan 8.360 nan 0.000 0.454 34 G N -0.180 108.191 108.800 -0.715 0.000 2.351 34 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.353 34 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.353 34 G C -0.535 173.583 174.900 -1.304 0.000 1.358 34 G CA -0.338 43.767 45.100 -1.657 0.000 0.995 34 G HN 0.647 nan 8.290 nan 0.000 0.611 35 Y N -0.178 119.221 120.300 -1.502 0.000 2.102 35 Y HA -0.215 4.335 4.550 -0.000 0.000 0.280 35 Y C 2.985 178.790 175.900 -0.158 0.000 1.178 35 Y CA 3.266 61.069 58.100 -0.495 0.000 1.146 35 Y CB -0.293 38.130 38.460 -0.062 0.000 0.968 35 Y HN 0.549 nan 8.280 nan 0.000 0.504 36 C N -1.070 118.282 119.300 0.086 0.000 2.468 36 C HA -0.034 4.426 4.460 -0.000 0.000 0.277 36 C C 2.676 177.609 174.990 -0.096 0.000 1.400 36 C CA 0.661 59.699 59.018 0.034 0.000 1.770 36 C CB -1.043 26.762 27.740 0.109 0.000 1.905 36 C HN 0.518 nan 8.230 nan 0.000 0.519 37 V N 1.112 120.962 119.914 -0.107 0.000 2.379 37 V HA -0.158 3.962 4.120 -0.000 0.000 0.245 37 V C 2.085 178.168 176.094 -0.017 0.000 1.044 37 V CA 2.066 64.344 62.300 -0.037 0.000 1.036 37 V CB -0.596 31.224 31.823 -0.006 0.000 0.664 37 V HN 0.439 nan 8.190 nan 0.000 0.453 38 D N 0.017 120.397 120.400 -0.033 0.000 2.117 38 D HA -0.128 4.511 4.640 -0.000 0.000 0.198 38 D C 1.961 178.190 176.300 -0.118 0.000 0.982 38 D CA 1.022 55.018 54.000 -0.006 0.000 0.828 38 D CB -0.276 40.581 40.800 0.096 0.000 0.967 38 D HN 0.329 nan 8.370 nan 0.000 0.464 39 L N 0.967 122.040 121.223 -0.249 0.000 2.046 39 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 39 L C 2.100 178.833 176.870 -0.229 0.000 1.077 39 L CA 1.731 56.392 54.840 -0.298 0.000 0.747 39 L CB -0.722 41.069 42.059 -0.446 0.000 0.896 39 L HN -0.027 nan 8.230 nan 0.000 0.432 40 A N -0.512 122.178 122.820 -0.217 0.000 1.902 40 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 40 A C 2.463 179.812 177.584 -0.391 0.000 1.181 40 A CA 1.775 53.627 52.037 -0.308 0.000 0.623 40 A CB -1.167 17.652 19.000 -0.302 0.000 0.818 40 A HN 0.579 nan 8.150 nan 0.000 0.443 41 A N -0.474 122.241 122.820 -0.175 0.000 1.908 41 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 41 A C 2.011 179.536 177.584 -0.099 0.000 1.181 41 A CA 1.712 53.715 52.037 -0.056 0.000 0.627 41 A CB -0.425 18.614 19.000 0.065 0.000 0.818 41 A HN 0.503 nan 8.150 nan 0.000 0.445 42 E N -0.234 119.921 120.200 -0.076 0.000 2.047 42 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 42 E C 2.109 178.723 176.600 0.023 0.000 0.987 42 E CA 0.868 57.277 56.400 0.015 0.000 0.799 42 E CB -0.319 29.397 29.700 0.027 0.000 0.752 42 E HN 0.538 nan 8.360 nan 0.000 0.449 43 I N 1.301 121.804 120.570 -0.111 0.000 2.118 43 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 43 I C 2.499 178.430 176.117 -0.309 0.000 1.070 43 I CA 1.303 62.526 61.300 -0.128 0.000 1.327 43 I CB -1.455 36.481 38.000 -0.107 0.000 1.034 43 I HN -0.034 nan 8.210 nan 0.000 0.405 44 A N 0.869 123.331 122.820 -0.597 0.000 1.933 44 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 44 A C 2.655 179.853 177.584 -0.644 0.000 1.175 44 A CA 2.687 54.007 52.037 -1.196 0.000 0.628 44 A CB -0.870 17.541 19.000 -0.981 0.000 0.814 44 A HN 0.447 nan 8.150 nan 0.000 0.444 45 K N -0.624 119.586 120.400 -0.317 0.000 2.009 45 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 45 K C 1.937 178.395 176.600 -0.237 0.000 1.049 45 K CA 1.792 57.940 56.287 -0.232 0.000 0.929 45 K CB -1.367 31.011 32.500 -0.203 0.000 0.714 45 K HN 0.800 nan 8.250 nan 0.000 0.440 46 H N -1.054 117.919 119.070 -0.161 0.000 2.457 46 H HA -0.007 4.549 4.556 -0.000 0.000 0.294 46 H C 2.007 177.285 175.328 -0.083 0.000 1.064 46 H CA 1.494 57.484 56.048 -0.098 0.000 1.330 46 H CB -0.048 29.671 29.762 -0.071 0.000 1.395 46 H HN 0.547 nan 8.280 nan 0.000 0.541 47 C N -0.487 118.795 119.300 -0.029 0.000 2.780 47 C HA 0.271 4.731 4.460 -0.000 0.000 0.267 47 C C 1.643 176.648 174.990 0.024 0.000 1.266 47 C CA 0.527 59.566 59.018 0.034 0.000 1.709 47 C CB -0.225 27.614 27.740 0.166 0.000 1.975 47 C HN 0.784 nan 8.230 nan 0.000 0.582 48 G N 1.786 110.517 108.800 -0.114 0.000 2.256 48 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.272 48 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.272 48 G C -0.298 174.634 174.900 0.052 0.000 1.076 48 G CA 0.460 45.531 45.100 -0.048 0.000 0.882 48 G HN 0.713 nan 8.290 nan 0.000 0.497 49 F N -2.128 117.852 119.950 0.049 0.000 2.579 49 F HA 0.965 5.492 4.527 -0.000 0.000 0.324 49 F C -0.040 175.844 175.800 0.141 0.000 1.058 49 F CA -1.581 56.462 58.000 0.071 0.000 0.944 49 F CB 0.879 39.914 39.000 0.058 0.000 1.245 49 F HN 0.371 nan 8.300 nan 0.000 0.477 50 K N 1.218 121.862 120.400 0.406 0.000 2.098 50 K HA 0.744 5.064 4.320 -0.000 0.000 0.258 50 K C -1.687 175.209 176.600 0.493 0.000 0.973 50 K CA -0.132 56.352 56.287 0.327 0.000 0.898 50 K CB 0.802 33.381 32.500 0.131 0.000 1.057 50 K HN 1.050 nan 8.250 nan 0.000 0.447 51 Y N -1.855 118.570 120.300 0.209 0.000 2.625 51 Y HA 0.687 5.237 4.550 -0.000 0.000 0.338 51 Y C -0.561 175.399 175.900 0.100 0.000 1.123 51 Y CA -1.617 56.596 58.100 0.189 0.000 1.046 51 Y CB 1.775 40.420 38.460 0.310 0.000 1.299 51 Y HN 0.577 nan 8.280 nan 0.000 0.464 52 K N 3.043 123.515 120.400 0.121 0.000 2.450 52 K HA 0.534 4.854 4.320 -0.000 0.000 0.257 52 K C -1.662 175.013 176.600 0.125 0.000 0.953 52 K CA -0.581 55.727 56.287 0.034 0.000 0.844 52 K CB 1.065 33.580 32.500 0.024 0.000 1.103 52 K HN 0.900 nan 8.250 nan 0.000 0.429 53 L N 4.086 125.385 121.223 0.127 0.000 2.410 53 L HA 0.218 4.558 4.340 -0.000 0.000 0.273 53 L C 0.356 177.233 176.870 0.012 0.000 1.144 53 L CA -0.074 54.817 54.840 0.086 0.000 0.863 53 L CB 0.849 42.946 42.059 0.063 0.000 1.140 53 L HN 0.764 nan 8.230 nan 0.000 0.463 54 T N 1.052 115.582 114.554 -0.040 0.000 2.886 54 T HA 0.542 4.892 4.350 -0.000 0.000 0.292 54 T C -0.369 174.267 174.700 -0.107 0.000 1.012 54 T CA -0.895 61.178 62.100 -0.045 0.000 0.982 54 T CB 1.701 70.563 68.868 -0.011 0.000 1.018 54 T HN 0.149 nan 8.240 nan 0.000 0.451 55 I N 3.410 123.916 120.570 -0.106 0.000 2.441 55 I HA 0.193 4.363 4.170 -0.000 0.000 0.287 55 I C 1.126 177.199 176.117 -0.073 0.000 1.049 55 I CA -1.010 60.219 61.300 -0.120 0.000 1.381 55 I CB 1.072 39.020 38.000 -0.086 0.000 1.409 55 I HN 0.671 nan 8.210 nan 0.000 0.523 56 V N 7.696 127.555 119.914 -0.092 0.000 2.584 56 V HA 0.017 4.137 4.120 -0.000 0.000 0.303 56 V C 1.631 177.700 176.094 -0.041 0.000 1.035 56 V CA 0.898 63.157 62.300 -0.068 0.000 1.172 56 V CB 0.890 32.655 31.823 -0.098 0.000 0.896 56 V HN 1.042 nan 8.190 nan 0.000 0.486 57 G N 5.018 113.807 108.800 -0.017 0.000 2.442 57 G HA2 -0.240 3.719 3.960 -0.000 0.000 0.219 57 G HA3 -0.240 3.719 3.960 -0.000 0.000 0.219 57 G C 0.899 175.798 174.900 -0.001 0.000 1.141 57 G CA 0.934 46.032 45.100 -0.004 0.000 0.763 57 G HN 1.005 nan 8.290 nan 0.000 0.554 58 D N -0.942 119.459 120.400 0.001 0.000 2.349 58 D HA 0.226 4.866 4.640 -0.000 0.000 0.214 58 D C 1.635 177.936 176.300 0.002 0.000 1.063 58 D CA 0.425 54.431 54.000 0.010 0.000 0.847 58 D CB -0.604 40.211 40.800 0.026 0.000 0.933 58 D HN 0.478 nan 8.370 nan 0.000 0.513 59 G N 0.334 109.119 108.800 -0.025 0.000 2.198 59 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 59 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 59 G C 0.001 174.864 174.900 -0.061 0.000 1.025 59 G CA 0.523 45.595 45.100 -0.047 0.000 0.769 59 G HN 0.506 nan 8.290 nan 0.000 0.507 60 K N -1.824 118.539 120.400 -0.061 0.000 2.340 60 K HA 0.611 4.931 4.320 -0.000 0.000 0.244 60 K C 0.558 177.107 176.600 -0.085 0.000 0.973 60 K CA -1.119 55.164 56.287 -0.006 0.000 0.828 60 K CB 1.246 33.794 32.500 0.080 0.000 1.226 60 K HN -0.018 nan 8.250 nan 0.000 0.437 61 Y N 0.485 120.826 120.300 0.067 0.000 2.176 61 Y HA 0.092 4.642 4.550 -0.000 0.000 0.291 61 Y C 1.123 177.085 175.900 0.102 0.000 1.122 61 Y CA 1.113 59.252 58.100 0.066 0.000 1.128 61 Y CB 0.510 39.009 38.460 0.065 0.000 1.005 61 Y HN 0.778 nan 8.280 nan 0.000 0.509 62 G N -0.739 108.244 108.800 0.305 0.000 2.177 62 G HA2 0.484 4.444 3.960 -0.000 0.000 0.202 62 G HA3 0.484 4.444 3.960 -0.000 0.000 0.202 62 G C -1.742 173.402 174.900 0.405 0.000 1.581 62 G CA -0.458 44.839 45.100 0.328 0.000 0.983 62 G HN 0.423 nan 8.290 nan 0.000 0.689 63 A N 2.540 125.572 122.820 0.353 0.000 2.539 63 A HA 0.929 5.249 4.320 -0.000 0.000 0.296 63 A C -0.224 177.271 177.584 -0.149 0.000 1.073 63 A CA -0.826 51.306 52.037 0.158 0.000 0.700 63 A CB 1.827 20.865 19.000 0.065 0.000 1.296 63 A HN 1.036 nan 8.150 nan 0.000 0.405 64 R N 1.721 121.820 120.500 -0.668 0.000 2.207 64 R HA 0.174 4.514 4.340 -0.000 0.000 0.334 64 R C -0.951 175.098 176.300 -0.419 0.000 1.013 64 R CA -0.452 55.091 56.100 -0.928 0.000 0.858 64 R CB 0.615 30.024 30.300 -1.486 0.000 1.094 64 R HN 0.858 nan 8.270 nan 0.000 0.457 65 D N 3.758 124.000 120.400 -0.264 0.000 2.472 65 D HA -0.021 4.619 4.640 -0.000 0.000 0.248 65 D C -0.643 175.568 176.300 -0.149 0.000 1.174 65 D CA 0.205 54.115 54.000 -0.149 0.000 0.883 65 D CB 0.845 41.592 40.800 -0.088 0.000 1.149 65 D HN 0.600 nan 8.370 nan 0.000 0.488 66 A N 3.372 126.124 122.820 -0.114 0.000 2.488 66 A HA 0.461 4.781 4.320 -0.000 0.000 0.249 66 A C 1.186 178.733 177.584 -0.062 0.000 1.083 66 A CA 1.037 53.022 52.037 -0.087 0.000 0.768 66 A CB -0.097 18.867 19.000 -0.059 0.000 1.017 66 A HN 0.961 nan 8.150 nan 0.000 0.496 67 D N 0.469 120.836 120.400 -0.055 0.000 3.169 67 D HA -0.252 4.388 4.640 -0.000 0.000 0.230 67 D C 1.505 177.783 176.300 -0.038 0.000 0.992 67 D CA 1.858 55.835 54.000 -0.037 0.000 2.072 67 D CB -1.876 nan 40.800 nan 0.000 1.268 67 D HN 1.107 nan 8.370 nan 0.000 0.574 68 T N -0.534 113.993 114.554 -0.046 0.000 3.043 68 T HA 0.151 4.501 4.350 -0.000 0.000 0.263 68 T C 1.087 175.760 174.700 -0.045 0.000 1.094 68 T CA 2.081 64.158 62.100 -0.039 0.000 1.127 68 T CB -0.282 68.563 68.868 -0.038 0.000 0.905 68 T HN 0.720 nan 8.240 nan 0.000 0.490 69 K N 0.381 120.731 120.400 -0.084 0.000 3.341 69 K HA -0.136 4.184 4.320 -0.000 0.000 0.305 69 K C -0.171 176.362 176.600 -0.112 0.000 1.270 69 K CA 0.466 56.681 56.287 -0.120 0.000 0.897 69 K CB -2.448 30.020 32.500 -0.052 0.000 1.264 69 K HN 0.492 nan 8.250 nan 0.000 0.468 70 I N 0.642 121.171 120.570 -0.068 0.000 2.365 70 I HA 0.133 4.303 4.170 -0.000 0.000 0.291 70 I C 0.662 176.815 176.117 0.060 0.000 1.004 70 I CA -0.618 60.719 61.300 0.063 0.000 1.311 70 I CB 0.430 38.441 38.000 0.018 0.000 1.401 70 I HN -0.032 nan 8.210 nan 0.000 0.491 71 W N 6.551 128.023 121.300 0.287 0.000 2.287 71 W HA 0.149 4.809 4.660 -0.000 0.000 0.313 71 W C 0.562 177.213 176.519 0.219 0.000 1.267 71 W CA -0.188 57.278 57.345 0.201 0.000 1.201 71 W CB 0.504 30.027 29.460 0.105 0.000 1.196 71 W HN 0.532 nan 8.180 nan 0.000 0.536 72 N N 1.923 120.840 118.700 0.362 0.000 2.725 72 N HA 0.778 5.518 4.740 -0.000 0.000 0.312 72 N C 0.614 176.262 175.510 0.231 0.000 1.295 72 N CA 0.089 53.285 53.050 0.244 0.000 0.914 72 N CB -0.056 38.516 38.487 0.142 0.000 1.177 72 N HN 0.678 nan 8.380 nan 0.000 0.601 73 G N -0.796 108.089 108.800 0.141 0.000 2.601 73 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.252 73 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.252 73 G C 0.614 175.550 174.900 0.059 0.000 1.294 73 G CA 0.490 45.642 45.100 0.088 0.000 0.912 73 G HN 0.663 nan 8.290 nan 0.000 0.574 74 M N -0.463 119.141 119.600 0.008 0.000 2.229 74 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 74 M C 2.749 179.027 176.300 -0.037 0.000 1.063 74 M CA 1.791 57.073 55.300 -0.029 0.000 1.114 74 M CB -0.435 32.128 32.600 -0.060 0.000 1.387 74 M HN 0.373 nan 8.290 nan 0.000 0.420 75 V N 0.211 120.118 119.914 -0.011 0.000 2.295 75 V HA -0.195 3.924 4.120 -0.000 0.000 0.246 75 V C 2.588 178.584 176.094 -0.163 0.000 1.049 75 V CA 2.214 64.427 62.300 -0.145 0.000 1.024 75 V CB -1.650 30.068 31.823 -0.174 0.000 0.648 75 V HN 0.614 nan 8.190 nan 0.000 0.447 76 G N -0.671 108.166 108.800 0.062 0.000 2.440 76 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.218 76 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.218 76 G C 1.466 176.439 174.900 0.122 0.000 1.154 76 G CA 0.867 46.077 45.100 0.182 0.000 0.767 76 G HN 0.570 nan 8.290 nan 0.000 0.552 77 E N -0.129 120.111 120.200 0.066 0.000 2.153 77 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 77 E C 2.548 179.125 176.600 -0.040 0.000 0.988 77 E CA 0.449 56.872 56.400 0.038 0.000 0.811 77 E CB -0.128 29.576 29.700 0.007 0.000 0.746 77 E HN 0.426 nan 8.360 nan 0.000 0.466 78 L N 0.143 121.292 121.223 -0.124 0.000 2.044 78 L HA -0.137 4.203 4.340 -0.000 0.000 0.205 78 L C 2.464 179.188 176.870 -0.243 0.000 1.075 78 L CA 0.601 55.331 54.840 -0.184 0.000 0.747 78 L CB -0.346 41.566 42.059 -0.244 0.000 0.903 78 L HN 0.028 nan 8.230 nan 0.000 0.435 79 V N -1.014 118.670 119.914 -0.384 0.000 2.407 79 V HA -0.285 3.834 4.120 -0.000 0.000 0.248 79 V C 1.692 177.460 176.094 -0.543 0.000 1.055 79 V CA 1.704 63.659 62.300 -0.575 0.000 1.049 79 V CB -0.592 30.696 31.823 -0.890 0.000 0.662 79 V HN 0.375 nan 8.190 nan 0.000 0.455 80 Y N 0.157 120.438 120.300 -0.031 0.000 2.493 80 Y HA 0.481 5.031 4.550 -0.000 0.000 0.275 80 Y C 1.769 177.656 175.900 -0.022 0.000 1.183 80 Y CA 0.024 58.119 58.100 -0.008 0.000 1.258 80 Y CB -0.238 38.232 38.460 0.016 0.000 1.108 80 Y HN 0.286 nan 8.280 nan 0.000 0.521 81 G N 0.265 109.079 108.800 0.024 0.000 2.147 81 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.244 81 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.244 81 G C 1.248 176.155 174.900 0.012 0.000 1.005 81 G CA 0.419 45.520 45.100 0.003 0.000 0.713 81 G HN 0.297 nan 8.290 nan 0.000 0.515 82 K N -0.453 119.962 120.400 0.025 0.000 2.314 82 K HA 0.496 4.816 4.320 -0.000 0.000 0.198 82 K C 1.147 177.741 176.600 -0.010 0.000 1.045 82 K CA 1.188 57.486 56.287 0.018 0.000 0.988 82 K CB 0.505 33.028 32.500 0.040 0.000 0.783 82 K HN 1.082 nan 8.250 nan 0.000 0.484 83 A N 0.821 123.621 122.820 -0.033 0.000 2.498 83 A HA 0.400 4.720 4.320 -0.000 0.000 0.298 83 A C -0.390 177.146 177.584 -0.080 0.000 1.075 83 A CA -0.669 51.337 52.037 -0.051 0.000 0.714 83 A CB 1.285 20.254 19.000 -0.053 0.000 1.299 83 A HN -0.083 nan 8.150 nan 0.000 0.407 84 D N -0.015 120.328 120.400 -0.094 0.000 2.271 84 D HA 0.176 4.815 4.640 -0.000 0.000 0.206 84 D C 0.099 176.307 176.300 -0.152 0.000 0.967 84 D CA 1.324 55.246 54.000 -0.130 0.000 0.867 84 D CB 0.662 41.367 40.800 -0.158 0.000 0.960 84 D HN 0.474 nan 8.370 nan 0.000 0.509 85 I N -0.364 120.125 120.570 -0.136 0.000 2.828 85 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 85 I C -2.047 174.011 176.117 -0.098 0.000 1.459 85 I CA -0.753 60.468 61.300 -0.132 0.000 1.015 85 I CB 2.086 39.995 38.000 -0.152 0.000 1.345 85 I HN -0.205 nan 8.210 nan 0.000 0.449 86 A N 7.822 130.588 122.820 -0.089 0.000 2.303 86 A HA 0.830 5.150 4.320 -0.000 0.000 0.320 86 A C -1.085 176.486 177.584 -0.021 0.000 1.192 86 A CA -0.414 51.587 52.037 -0.060 0.000 0.821 86 A CB 0.739 19.701 19.000 -0.063 0.000 1.188 86 A HN 0.559 nan 8.150 nan 0.000 0.492 87 I N 2.364 122.913 120.570 -0.034 0.000 2.466 87 I HA 0.617 4.787 4.170 -0.000 0.000 0.279 87 I C 0.149 176.245 176.117 -0.035 0.000 1.033 87 I CA 0.065 61.342 61.300 -0.038 0.000 1.123 87 I CB 1.347 39.290 38.000 -0.094 0.000 1.237 87 I HN 0.821 nan 8.210 nan 0.000 0.460 88 A N 7.274 130.111 122.820 0.028 0.000 2.540 88 A HA 0.701 5.020 4.320 -0.000 0.000 0.291 88 A C -2.849 174.679 177.584 -0.092 0.000 1.083 88 A CA -0.926 51.086 52.037 -0.040 0.000 0.650 88 A CB 1.300 20.255 19.000 -0.075 0.000 1.292 88 A HN 0.333 nan 8.150 nan 0.000 0.435 89 P HA 0.283 nan 4.420 nan 0.000 0.230 89 P C -0.802 176.085 177.300 -0.688 0.000 1.791 89 P CA 0.192 62.508 63.100 -1.307 0.000 1.020 89 P CB -0.392 30.202 31.700 -1.843 0.000 1.977 90 L N 2.185 123.329 121.223 -0.130 0.000 2.255 90 L HA 0.304 4.644 4.340 -0.000 0.000 0.289 90 L C 0.131 177.144 176.870 0.238 0.000 1.046 90 L CA 0.105 55.058 54.840 0.189 0.000 0.816 90 L CB 0.714 42.953 42.059 0.301 0.000 1.197 90 L HN -0.031 nan 8.230 nan 0.000 0.427 91 T N 6.239 120.893 114.554 0.167 0.000 2.870 91 T HA 0.295 4.645 4.350 -0.000 0.000 0.300 91 T C 0.551 175.079 174.700 -0.287 0.000 0.989 91 T CA 0.031 62.129 62.100 -0.004 0.000 1.139 91 T CB -0.006 68.831 68.868 -0.051 0.000 0.920 91 T HN 0.392 nan 8.240 nan 0.000 0.537 92 I N 4.408 124.626 120.570 -0.587 0.000 2.517 92 I HA 0.190 4.360 4.170 -0.000 0.000 0.285 92 I C 1.154 176.994 176.117 -0.462 0.000 1.106 92 I CA 0.192 60.882 61.300 -1.017 0.000 1.402 92 I CB 0.134 37.633 38.000 -0.836 0.000 1.399 92 I HN 0.736 nan 8.210 nan 0.000 0.535 93 T N 2.902 117.283 114.554 -0.288 0.000 2.883 93 T HA 0.332 4.681 4.350 -0.000 0.000 0.296 93 T C 0.445 175.150 174.700 0.009 0.000 1.117 93 T CA -0.904 61.147 62.100 -0.083 0.000 1.006 93 T CB 1.634 70.505 68.868 0.004 0.000 1.191 93 T HN 0.343 nan 8.240 nan 0.000 0.508 94 L N 2.460 123.694 121.223 0.019 0.000 1.994 94 L HA -0.005 4.335 4.340 -0.000 0.000 0.208 94 L C 2.704 179.631 176.870 0.093 0.000 1.071 94 L CA 2.625 57.492 54.840 0.045 0.000 0.745 94 L CB -1.053 41.021 42.059 0.024 0.000 0.892 94 L HN 0.799 nan 8.230 nan 0.000 0.431 95 V N -2.393 117.596 119.914 0.124 0.000 2.490 95 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 95 V C 2.578 178.818 176.094 0.243 0.000 1.061 95 V CA 1.824 64.247 62.300 0.205 0.000 1.064 95 V CB -1.067 30.904 31.823 0.247 0.000 0.670 95 V HN 0.467 nan 8.190 nan 0.000 0.461 96 R N 0.531 121.153 120.500 0.203 0.000 2.075 96 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 96 R C 2.433 178.772 176.300 0.065 0.000 1.126 96 R CA 1.704 57.851 56.100 0.078 0.000 0.963 96 R CB -0.377 30.079 30.300 0.261 0.000 0.858 96 R HN 0.637 nan 8.270 nan 0.000 0.435 97 E N 1.144 121.470 120.200 0.209 0.000 2.268 97 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 97 E C 1.218 177.846 176.600 0.047 0.000 0.995 97 E CA 1.119 57.628 56.400 0.183 0.000 0.836 97 E CB 0.153 29.977 29.700 0.206 0.000 0.763 97 E HN 0.329 nan 8.360 nan 0.000 0.491 98 E N -0.754 119.471 120.200 0.042 0.000 2.274 98 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 98 E C 1.797 178.379 176.600 -0.031 0.000 0.996 98 E CA 1.227 57.641 56.400 0.025 0.000 0.840 98 E CB 0.350 30.091 29.700 0.069 0.000 0.772 98 E HN 0.389 nan 8.360 nan 0.000 0.491 99 V N -1.598 118.245 119.914 -0.118 0.000 3.572 99 V HA 0.263 4.382 4.120 -0.000 0.000 0.260 99 V C 0.763 176.666 176.094 -0.318 0.000 1.324 99 V CA -0.273 61.887 62.300 -0.232 0.000 1.068 99 V CB -0.169 31.430 31.823 -0.373 0.000 0.837 99 V HN 0.113 nan 8.190 nan 0.000 0.450 100 I N -2.334 118.033 120.570 -0.338 0.000 3.145 100 I HA 0.737 4.907 4.170 -0.000 0.000 0.313 100 I C -1.478 174.437 176.117 -0.337 0.000 1.122 100 I CA -0.831 60.238 61.300 -0.385 0.000 0.987 100 I CB 2.143 39.816 38.000 -0.544 0.000 1.236 100 I HN -0.168 nan 8.210 nan 0.000 0.453 101 D N 1.918 122.116 120.400 -0.337 0.000 2.163 101 D HA 0.545 5.185 4.640 -0.000 0.000 0.248 101 D C -1.285 174.810 176.300 -0.342 0.000 1.035 101 D CA 0.270 54.136 54.000 -0.224 0.000 0.872 101 D CB 1.833 42.556 40.800 -0.128 0.000 1.183 101 D HN 0.282 nan 8.370 nan 0.000 0.445 102 F N 0.542 120.476 119.950 -0.028 0.000 2.508 102 F HA 0.234 4.760 4.527 -0.000 0.000 0.325 102 F C 1.148 176.957 175.800 0.014 0.000 1.090 102 F CA -0.841 57.158 58.000 -0.001 0.000 0.945 102 F CB 1.483 40.480 39.000 -0.004 0.000 1.156 102 F HN 0.148 nan 8.300 nan 0.000 0.463 103 S N 2.529 118.380 115.700 0.252 0.000 2.606 103 S HA 0.294 4.763 4.470 -0.000 0.000 0.257 103 S C 0.083 174.782 174.600 0.165 0.000 1.327 103 S CA -0.958 57.349 58.200 0.178 0.000 0.984 103 S CB 0.454 63.764 63.200 0.183 0.000 0.941 103 S HN 0.430 nan 8.310 nan 0.000 0.576 104 K N 1.753 122.218 120.400 0.110 0.000 2.380 104 K HA 0.245 4.565 4.320 -0.000 0.000 0.267 104 K C -2.283 174.365 176.600 0.079 0.000 0.990 104 K CA -1.558 54.769 56.287 0.066 0.000 0.946 104 K CB -0.396 32.133 32.500 0.048 0.000 0.937 104 K HN 0.553 nan 8.250 nan 0.000 0.491 105 P HA 0.008 nan 4.420 nan 0.000 0.271 105 P C 0.067 177.372 177.300 0.010 0.000 1.216 105 P CA 0.046 63.093 63.100 -0.087 0.000 0.776 105 P CB 0.168 31.753 31.700 -0.192 0.000 0.881 106 F N 0.514 120.516 119.950 0.087 0.000 2.721 106 F HA 0.520 5.047 4.527 -0.000 0.000 0.301 106 F C 0.519 176.393 175.800 0.124 0.000 1.096 106 F CA -0.442 57.633 58.000 0.124 0.000 1.308 106 F CB 0.249 39.364 39.000 0.193 0.000 1.086 106 F HN 0.117 nan 8.300 nan 0.000 0.587 107 M N 0.487 119.896 119.600 -0.318 0.000 2.414 107 M HA 0.464 4.944 4.480 -0.000 0.000 0.287 107 M C -1.573 174.481 176.300 -0.409 0.000 1.181 107 M CA -0.326 54.833 55.300 -0.236 0.000 0.933 107 M CB 2.132 34.660 32.600 -0.120 0.000 1.732 107 M HN -0.105 nan 8.290 nan 0.000 0.486 108 S N 4.890 120.396 115.700 -0.323 0.000 2.578 108 S HA 0.888 5.358 4.470 -0.000 0.000 0.283 108 S C -0.982 173.378 174.600 -0.400 0.000 1.195 108 S CA -0.821 57.169 58.200 -0.351 0.000 1.050 108 S CB 1.458 64.521 63.200 -0.227 0.000 1.012 108 S HN 0.587 nan 8.310 nan 0.000 0.511 109 L N -0.769 120.197 121.223 -0.429 0.000 2.720 109 L HA 1.008 5.348 4.340 -0.000 0.000 0.261 109 L C -0.568 176.121 176.870 -0.301 0.000 1.046 109 L CA -0.690 53.937 54.840 -0.355 0.000 0.886 109 L CB 1.102 42.898 42.059 -0.438 0.000 1.493 109 L HN 0.779 nan 8.230 nan 0.000 0.407 110 G N 0.324 108.979 108.800 -0.241 0.000 2.659 110 G HA2 0.628 4.588 3.960 -0.000 0.000 0.296 110 G HA3 0.628 4.588 3.960 -0.000 0.000 0.296 110 G C -0.943 173.803 174.900 -0.256 0.000 1.369 110 G CA -0.868 44.076 45.100 -0.259 0.000 0.937 110 G HN 0.665 nan 8.290 nan 0.000 0.485 111 I N 1.663 122.016 120.570 -0.361 0.000 2.775 111 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 111 I C 0.962 176.942 176.117 -0.227 0.000 1.203 111 I CA 0.650 61.749 61.300 -0.335 0.000 1.433 111 I CB 0.714 38.380 38.000 -0.556 0.000 1.354 111 I HN 0.578 nan 8.210 nan 0.000 0.579 112 S N 6.087 121.703 115.700 -0.141 0.000 2.697 112 S HA 0.737 5.207 4.470 -0.000 0.000 0.289 112 S C -0.743 173.822 174.600 -0.059 0.000 1.149 112 S CA -1.007 57.145 58.200 -0.081 0.000 0.850 112 S CB 1.714 64.887 63.200 -0.044 0.000 1.151 112 S HN 0.390 nan 8.310 nan 0.000 0.491 113 I N 1.496 122.048 120.570 -0.030 0.000 2.378 113 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 113 I C -0.311 175.810 176.117 0.007 0.000 0.992 113 I CA -0.492 60.793 61.300 -0.024 0.000 1.154 113 I CB 1.708 39.691 38.000 -0.028 0.000 1.315 113 I HN 0.653 nan 8.210 nan 0.000 0.448 114 M N 8.618 128.236 119.600 0.031 0.000 2.205 114 M HA 0.632 5.112 4.480 -0.000 0.000 0.344 114 M C -1.104 175.243 176.300 0.079 0.000 1.085 114 M CA -0.481 54.868 55.300 0.081 0.000 1.001 114 M CB 1.223 33.917 32.600 0.157 0.000 1.626 114 M HN 0.634 nan 8.290 nan 0.000 0.442 115 I N 1.052 121.662 120.570 0.066 0.000 2.957 115 I HA 0.645 4.815 4.170 -0.000 0.000 0.310 115 I C -0.992 175.166 176.117 0.069 0.000 1.063 115 I CA -1.221 60.115 61.300 0.059 0.000 1.033 115 I CB 1.797 39.816 38.000 0.032 0.000 1.230 115 I HN 0.638 nan 8.210 nan 0.000 0.447 116 K N 3.015 123.457 120.400 0.071 0.000 2.368 116 K HA 0.230 4.550 4.320 -0.000 0.000 0.282 116 K C -0.449 176.179 176.600 0.046 0.000 1.035 116 K CA -0.079 56.245 56.287 0.062 0.000 0.973 116 K CB 0.645 33.185 32.500 0.066 0.000 0.957 116 K HN 0.558 nan 8.250 nan 0.000 0.474 117 K N 2.300 122.724 120.400 0.040 0.000 2.524 117 K HA 0.013 4.332 4.320 -0.000 0.000 0.279 117 K C 0.874 177.490 176.600 0.027 0.000 0.993 117 K CA 1.260 57.565 56.287 0.031 0.000 1.030 117 K CB 0.171 32.687 32.500 0.027 0.000 0.891 117 K HN 0.923 nan 8.250 nan 0.000 0.488 118 G N 1.912 110.725 108.800 0.023 0.000 2.241 118 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.244 118 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.244 118 G C 0.241 175.152 174.900 0.019 0.000 0.998 118 G CA 0.126 45.238 45.100 0.019 0.000 0.621 118 G HN 0.592 nan 8.290 nan 0.000 0.519 119 T N 3.630 118.197 114.554 0.022 0.000 2.867 119 T HA 0.433 4.783 4.350 -0.000 0.000 0.297 119 T C -1.956 172.751 174.700 0.010 0.000 0.989 119 T CA 0.247 62.359 62.100 0.020 0.000 1.159 119 T CB 1.348 70.231 68.868 0.025 0.000 0.928 119 T HN 0.152 nan 8.240 nan 0.000 0.538 120 P HA 0.354 nan 4.420 nan 0.000 0.230 120 P C -0.837 176.458 177.300 -0.008 0.000 1.791 120 P CA -0.084 63.017 63.100 0.001 0.000 1.020 120 P CB -0.219 31.482 31.700 0.001 0.000 1.977 121 I N 1.000 121.563 120.570 -0.011 0.000 2.656 121 I HA 0.310 4.480 4.170 -0.000 0.000 0.292 121 I C 0.925 177.031 176.117 -0.018 0.000 1.144 121 I CA -0.676 60.609 61.300 -0.025 0.000 1.038 121 I CB 2.050 40.026 38.000 -0.040 0.000 1.244 121 I HN 0.081 nan 8.210 nan 0.000 0.420 122 E N 3.184 123.372 120.200 -0.020 0.000 2.606 122 E HA 0.402 4.752 4.350 -0.000 0.000 0.224 122 E C 0.322 176.916 176.600 -0.010 0.000 0.930 122 E CA 0.623 57.016 56.400 -0.011 0.000 1.125 122 E CB 0.824 30.520 29.700 -0.006 0.000 1.123 122 E HN 0.721 nan 8.360 nan 0.000 0.522 123 S N -3.029 112.660 115.700 -0.019 0.000 2.587 123 S HA 0.680 5.150 4.470 -0.000 0.000 0.269 123 S C 1.285 175.877 174.600 -0.014 0.000 1.154 123 S CA 0.079 58.277 58.200 -0.003 0.000 0.824 123 S CB 1.059 64.263 63.200 0.006 0.000 1.118 123 S HN 0.912 nan 8.310 nan 0.000 0.462 124 A N 1.036 123.882 122.820 0.043 0.000 1.902 124 A HA 0.151 4.471 4.320 -0.000 0.000 0.217 124 A C 2.313 179.913 177.584 0.026 0.000 1.181 124 A CA 2.529 54.609 52.037 0.073 0.000 0.623 124 A CB -2.065 17.131 19.000 0.327 0.000 0.818 124 A HN 1.485 nan 8.150 nan 0.000 0.443 125 E N 0.498 120.718 120.200 0.033 0.000 2.065 125 E HA -0.345 4.005 4.350 -0.000 0.000 0.201 125 E C 1.630 178.213 176.600 -0.029 0.000 1.016 125 E CA 1.947 58.345 56.400 -0.003 0.000 0.818 125 E CB -1.199 28.494 29.700 -0.011 0.000 0.749 125 E HN 0.677 nan 8.360 nan 0.000 0.453 126 D N 0.409 120.786 120.400 -0.038 0.000 2.103 126 D HA -0.148 4.492 4.640 -0.000 0.000 0.190 126 D C 2.171 178.415 176.300 -0.093 0.000 0.997 126 D CA 1.427 55.395 54.000 -0.053 0.000 0.833 126 D CB -0.550 40.221 40.800 -0.048 0.000 0.961 126 D HN 0.437 nan 8.370 nan 0.000 0.447 127 L N 0.979 122.102 121.223 -0.168 0.000 2.013 127 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 127 L C 2.569 179.295 176.870 -0.239 0.000 1.073 127 L CA 1.742 56.384 54.840 -0.330 0.000 0.753 127 L CB -0.675 40.950 42.059 -0.723 0.000 0.890 127 L HN 0.119 nan 8.230 nan 0.000 0.432 128 S N -0.888 114.726 115.700 -0.144 0.000 2.474 128 S HA -0.157 4.313 4.470 -0.000 0.000 0.235 128 S C 1.660 176.260 174.600 -0.001 0.000 0.997 128 S CA 0.777 58.973 58.200 -0.007 0.000 0.949 128 S CB -0.220 63.012 63.200 0.053 0.000 0.766 128 S HN 0.405 nan 8.310 nan 0.000 0.517 129 K N 0.793 121.177 120.400 -0.026 0.000 2.387 129 K HA 0.173 4.493 4.320 -0.000 0.000 0.198 129 K C 0.155 176.741 176.600 -0.022 0.000 1.022 129 K CA -0.058 56.219 56.287 -0.017 0.000 1.128 129 K CB 0.302 32.792 32.500 -0.018 0.000 0.853 129 K HN 0.690 nan 8.250 nan 0.000 0.523 130 Q N -1.827 117.953 119.800 -0.034 0.000 2.553 130 Q HA 0.269 4.609 4.340 -0.000 0.000 0.293 130 Q C 0.257 176.222 176.000 -0.058 0.000 1.038 130 Q CA -0.865 54.917 55.803 -0.035 0.000 0.777 130 Q CB 1.176 29.897 28.738 -0.028 0.000 1.487 130 Q HN -0.032 nan 8.270 nan 0.000 0.426 131 T N -5.699 108.824 114.554 -0.052 0.000 2.986 131 T HA 0.279 4.629 4.350 -0.000 0.000 0.264 131 T C 1.460 176.139 174.700 -0.036 0.000 0.964 131 T CA 0.595 62.648 62.100 -0.079 0.000 0.895 131 T CB -0.216 68.624 68.868 -0.045 0.000 1.163 131 T HN 0.628 nan 8.240 nan 0.000 0.517 132 E N 1.965 122.158 120.200 -0.011 0.000 2.085 132 E HA 0.165 4.515 4.350 -0.000 0.000 0.194 132 E C 0.905 177.522 176.600 0.027 0.000 0.994 132 E CA 1.009 57.415 56.400 0.009 0.000 0.801 132 E CB -0.727 28.979 29.700 0.009 0.000 0.743 132 E HN 0.817 nan 8.360 nan 0.000 0.453 133 I N 0.697 121.285 120.570 0.030 0.000 2.315 133 I HA 0.535 4.705 4.170 -0.000 0.000 0.291 133 I C 0.480 176.660 176.117 0.105 0.000 1.006 133 I CA -0.830 60.510 61.300 0.066 0.000 1.265 133 I CB 1.704 39.733 38.000 0.049 0.000 1.387 133 I HN 0.357 nan 8.210 nan 0.000 0.475 134 A N 6.773 129.673 122.820 0.133 0.000 2.287 134 A HA 0.751 5.070 4.320 -0.000 0.000 0.273 134 A C -0.963 176.694 177.584 0.122 0.000 1.091 134 A CA -0.045 52.079 52.037 0.144 0.000 0.817 134 A CB 0.511 19.654 19.000 0.239 0.000 1.069 134 A HN 0.709 nan 8.150 nan 0.000 0.492 135 Y N -2.740 117.558 120.300 -0.004 0.000 2.592 135 Y HA 0.727 5.277 4.550 -0.000 0.000 0.334 135 Y C -0.053 175.773 175.900 -0.123 0.000 1.136 135 Y CA -0.568 57.361 58.100 -0.286 0.000 1.042 135 Y CB 0.644 38.981 38.460 -0.204 0.000 1.325 135 Y HN 1.142 nan 8.280 nan 0.000 0.457 136 G N -0.001 108.777 108.800 -0.037 0.000 2.706 136 G HA2 0.668 4.628 3.960 -0.000 0.000 0.307 136 G HA3 0.668 4.628 3.960 -0.000 0.000 0.307 136 G C -1.252 173.810 174.900 0.271 0.000 1.307 136 G CA -0.385 44.734 45.100 0.031 0.000 0.790 136 G HN 1.259 nan 8.290 nan 0.000 0.503 137 T N -2.625 112.180 114.554 0.418 0.000 2.804 137 T HA 0.656 5.006 4.350 -0.000 0.000 0.290 137 T C -0.719 174.377 174.700 0.660 0.000 1.099 137 T CA -0.594 61.785 62.100 0.465 0.000 1.011 137 T CB 1.472 70.573 68.868 0.388 0.000 1.291 137 T HN 0.948 nan 8.240 nan 0.000 0.523 138 L N 1.541 123.064 121.223 0.500 0.000 2.467 138 L HA 0.411 4.751 4.340 -0.000 0.000 0.270 138 L C -0.096 176.970 176.870 0.327 0.000 1.205 138 L CA 0.270 55.364 54.840 0.424 0.000 0.828 138 L CB -0.001 42.243 42.059 0.309 0.000 1.101 138 L HN 0.666 nan 8.230 nan 0.000 0.479 139 D N 1.692 122.249 120.400 0.261 0.000 2.339 139 D HA 0.201 4.841 4.640 -0.000 0.000 0.245 139 D C 0.473 176.856 176.300 0.139 0.000 1.115 139 D CA 0.591 54.676 54.000 0.142 0.000 0.917 139 D CB 1.160 42.032 40.800 0.120 0.000 1.192 139 D HN 0.670 nan 8.370 nan 0.000 0.428 140 S N -0.568 115.184 115.700 0.087 0.000 3.521 140 S HA -0.103 4.367 4.470 -0.000 0.000 0.328 140 S C 0.420 175.118 174.600 0.163 0.000 1.165 140 S CA 0.786 59.054 58.200 0.114 0.000 0.941 140 S CB -1.300 61.979 63.200 0.132 0.000 0.951 140 S HN 0.748 nan 8.310 nan 0.000 0.539 141 G N 0.408 109.283 108.800 0.124 0.000 3.015 141 G HA2 0.641 4.601 3.960 -0.000 0.000 0.281 141 G HA3 0.641 4.601 3.960 -0.000 0.000 0.281 141 G C 0.583 175.516 174.900 0.055 0.000 1.386 141 G CA 0.101 45.252 45.100 0.086 0.000 0.959 141 G HN 0.639 nan 8.290 nan 0.000 0.522 142 S N -1.341 114.362 115.700 0.005 0.000 2.436 142 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 142 S C 2.019 176.635 174.600 0.026 0.000 1.014 142 S CA 1.895 60.101 58.200 0.011 0.000 0.950 142 S CB -0.387 62.797 63.200 -0.027 0.000 0.784 142 S HN 0.451 nan 8.310 nan 0.000 0.504 143 T N 2.406 116.975 114.554 0.024 0.000 2.708 143 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 143 T C 1.747 176.622 174.700 0.292 0.000 1.037 143 T CA 1.625 63.782 62.100 0.095 0.000 1.146 143 T CB -0.302 68.610 68.868 0.074 0.000 0.865 143 T HN 0.523 nan 8.240 nan 0.000 0.435 144 K N 0.673 121.216 120.400 0.239 0.000 2.057 144 K HA -0.144 4.176 4.320 -0.000 0.000 0.207 144 K C 2.289 178.918 176.600 0.048 0.000 1.049 144 K CA 1.178 57.617 56.287 0.253 0.000 0.931 144 K CB 0.034 32.617 32.500 0.139 0.000 0.714 144 K HN 0.126 nan 8.250 nan 0.000 0.440 145 E N 0.264 120.463 120.200 -0.001 0.000 2.110 145 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 145 E C 1.722 178.243 176.600 -0.131 0.000 0.988 145 E CA 0.933 57.271 56.400 -0.103 0.000 0.804 145 E CB -0.404 29.273 29.700 -0.038 0.000 0.745 145 E HN 0.363 nan 8.360 nan 0.000 0.458 146 F N 0.506 120.338 119.950 -0.196 0.000 2.120 146 F HA -0.258 4.269 4.527 -0.000 0.000 0.300 146 F C 1.988 177.554 175.800 -0.390 0.000 1.095 146 F CA 1.465 59.275 58.000 -0.315 0.000 1.249 146 F CB -0.297 38.446 39.000 -0.428 0.000 0.995 146 F HN -0.076 nan 8.300 nan 0.000 0.480 147 F N 0.145 120.016 119.950 -0.132 0.000 2.234 147 F HA 0.017 4.544 4.527 -0.000 0.000 0.296 147 F C 2.678 178.035 175.800 -0.739 0.000 1.089 147 F CA 1.389 59.272 58.000 -0.195 0.000 1.343 147 F CB -0.778 38.370 39.000 0.247 0.000 1.040 147 F HN -0.172 nan 8.300 nan 0.000 0.498 148 R N 0.914 120.731 120.500 -1.138 0.000 2.091 148 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 148 R C 2.407 178.266 176.300 -0.735 0.000 1.136 148 R CA 1.869 56.974 56.100 -1.658 0.000 0.959 148 R CB -0.234 29.373 30.300 -1.155 0.000 0.856 148 R HN 0.235 nan 8.270 nan 0.000 0.437 149 R N 0.429 120.636 120.500 -0.487 0.000 2.317 149 R HA 0.099 4.439 4.340 -0.000 0.000 0.208 149 R C 0.903 177.030 176.300 -0.288 0.000 0.914 149 R CA 0.677 56.592 56.100 -0.309 0.000 1.060 149 R CB -0.481 29.677 30.300 -0.237 0.000 1.015 149 R HN 0.254 nan 8.270 nan 0.000 0.498 150 S N 0.661 116.141 115.700 -0.368 0.000 2.564 150 S HA 0.235 4.705 4.470 -0.000 0.000 0.278 150 S C 0.285 174.812 174.600 -0.122 0.000 1.333 150 S CA -0.414 57.593 58.200 -0.322 0.000 1.048 150 S CB 0.790 63.730 63.200 -0.433 0.000 0.900 150 S HN 0.370 nan 8.310 nan 0.000 0.505 151 K N 3.087 123.431 120.400 -0.094 0.000 2.358 151 K HA 0.293 4.613 4.320 -0.000 0.000 0.200 151 K C -0.054 176.525 176.600 -0.034 0.000 1.030 151 K CA -0.053 56.209 56.287 -0.042 0.000 1.097 151 K CB 0.052 32.526 32.500 -0.043 0.000 0.862 151 K HN 0.549 nan 8.250 nan 0.000 0.534 152 I N 1.311 121.855 120.570 -0.043 0.000 2.496 152 I HA 0.044 4.213 4.170 -0.000 0.000 0.285 152 I C 1.751 177.795 176.117 -0.121 0.000 1.080 152 I CA -0.142 61.092 61.300 -0.110 0.000 1.404 152 I CB 0.608 38.493 38.000 -0.192 0.000 1.403 152 I HN -0.025 nan 8.210 nan 0.000 0.539 153 A N 6.686 129.431 122.820 -0.126 0.000 1.892 153 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 153 A C 2.186 179.737 177.584 -0.054 0.000 1.188 153 A CA 1.926 53.923 52.037 -0.067 0.000 0.631 153 A CB -0.657 18.306 19.000 -0.063 0.000 0.822 153 A HN 0.600 nan 8.150 nan 0.000 0.447 154 V N -1.009 118.795 119.914 -0.183 0.000 2.427 154 V HA -0.203 3.916 4.120 -0.000 0.000 0.248 154 V C 2.313 178.498 176.094 0.151 0.000 1.051 154 V CA 1.907 64.150 62.300 -0.096 0.000 1.048 154 V CB -0.950 30.748 31.823 -0.208 0.000 0.666 154 V HN 0.556 nan 8.190 nan 0.000 0.456 155 F N 0.544 120.609 119.950 0.193 0.000 2.234 155 F HA -0.015 4.512 4.527 -0.000 0.000 0.296 155 F C 2.188 178.200 175.800 0.354 0.000 1.089 155 F CA 0.977 59.167 58.000 0.317 0.000 1.343 155 F CB -1.139 37.910 39.000 0.082 0.000 1.040 155 F HN 0.289 nan 8.300 nan 0.000 0.498 156 D N 0.584 121.196 120.400 0.354 0.000 2.123 156 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 156 D C 2.342 178.852 176.300 0.351 0.000 0.992 156 D CA 2.266 56.457 54.000 0.318 0.000 0.833 156 D CB 0.049 40.955 40.800 0.176 0.000 0.954 156 D HN 0.168 nan 8.370 nan 0.000 0.455 157 K N 0.206 120.773 120.400 0.279 0.000 2.057 157 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 157 K C 2.180 178.983 176.600 0.338 0.000 1.050 157 K CA 1.588 58.024 56.287 0.247 0.000 0.935 157 K CB -1.045 31.557 32.500 0.169 0.000 0.715 157 K HN 0.291 nan 8.250 nan 0.000 0.439 158 M N -1.116 118.753 119.600 0.447 0.000 2.159 158 M HA -0.082 4.397 4.480 -0.000 0.000 0.263 158 M C 2.330 178.945 176.300 0.525 0.000 1.063 158 M CA 1.674 57.312 55.300 0.563 0.000 1.110 158 M CB -0.176 32.792 32.600 0.615 0.000 1.374 158 M HN 0.686 nan 8.290 nan 0.000 0.411 159 W N 0.804 122.318 121.300 0.357 0.000 2.418 159 W HA -0.136 4.524 4.660 -0.000 0.000 0.292 159 W C 1.555 178.184 176.519 0.184 0.000 1.213 159 W CA 1.434 58.943 57.345 0.274 0.000 1.283 159 W CB -0.179 29.465 29.460 0.307 0.000 1.119 159 W HN 0.136 nan 8.180 nan 0.000 0.542 160 T N 0.486 115.117 114.554 0.127 0.000 2.821 160 T HA -0.288 4.062 4.350 -0.000 0.000 0.267 160 T C 1.335 175.973 174.700 -0.104 0.000 1.046 160 T CA 1.933 64.009 62.100 -0.040 0.000 1.139 160 T CB -0.787 68.138 68.868 0.094 0.000 0.871 160 T HN 0.365 nan 8.240 nan 0.000 0.454 161 Y N 1.564 121.804 120.300 -0.100 0.000 2.133 161 Y HA -0.046 4.504 4.550 -0.000 0.000 0.287 161 Y C 2.222 177.945 175.900 -0.295 0.000 1.134 161 Y CA 1.306 59.307 58.100 -0.164 0.000 1.133 161 Y CB -0.447 37.940 38.460 -0.122 0.000 0.987 161 Y HN 0.097 nan 8.280 nan 0.000 0.502 162 M N 0.821 120.013 119.600 -0.679 0.000 2.175 162 M HA -0.157 4.323 4.480 -0.000 0.000 0.264 162 M C 2.277 178.170 176.300 -0.679 0.000 1.063 162 M CA 2.018 56.796 55.300 -0.871 0.000 1.119 162 M CB -0.351 32.000 32.600 -0.414 0.000 1.377 162 M HN 0.372 nan 8.290 nan 0.000 0.415 163 R N -0.604 119.440 120.500 -0.760 0.000 2.189 163 R HA -0.009 4.331 4.340 -0.000 0.000 0.223 163 R C 1.096 177.188 176.300 -0.347 0.000 1.092 163 R CA 1.585 57.287 56.100 -0.663 0.000 0.989 163 R CB -0.391 29.273 30.300 -1.060 0.000 0.876 163 R HN 0.154 nan 8.270 nan 0.000 0.457 164 S N -0.013 115.461 115.700 -0.375 0.000 2.603 164 S HA 0.339 4.809 4.470 -0.000 0.000 0.232 164 S C 0.357 174.795 174.600 -0.270 0.000 1.016 164 S CA -0.136 57.913 58.200 -0.251 0.000 0.976 164 S CB 1.159 64.244 63.200 -0.190 0.000 0.921 164 S HN 0.491 nan 8.310 nan 0.000 0.516 165 A N 2.766 125.318 122.820 -0.446 0.000 2.511 165 A HA 0.367 4.686 4.320 -0.000 0.000 0.242 165 A C 0.233 177.667 177.584 -0.251 0.000 1.069 165 A CA 0.260 52.040 52.037 -0.428 0.000 0.763 165 A CB 0.202 18.736 19.000 -0.777 0.000 1.001 165 A HN 0.311 nan 8.150 nan 0.000 0.498 166 E N 2.545 122.650 120.200 -0.158 0.000 2.272 166 E HA 0.478 4.828 4.350 -0.000 0.000 0.269 166 E C -2.477 174.081 176.600 -0.070 0.000 0.877 166 E CA -1.589 54.751 56.400 -0.100 0.000 0.755 166 E CB 0.582 30.240 29.700 -0.069 0.000 1.192 166 E HN 0.587 nan 8.360 nan 0.000 0.422 167 P HA 0.036 nan 4.420 nan 0.000 0.272 167 P C -0.185 177.052 177.300 -0.105 0.000 1.254 167 P CA -0.446 62.611 63.100 -0.071 0.000 0.795 167 P CB 0.402 32.066 31.700 -0.061 0.000 1.022 168 S N -0.216 115.439 115.700 -0.076 0.000 2.575 168 S HA 0.011 4.481 4.470 -0.000 0.000 0.295 168 S C 1.173 175.672 174.600 -0.168 0.000 1.267 168 S CA -0.280 57.870 58.200 -0.082 0.000 1.074 168 S CB -0.192 63.040 63.200 0.055 0.000 0.829 168 S HN 0.318 nan 8.310 nan 0.000 0.497 169 V N 3.978 123.657 119.914 -0.391 0.000 3.461 169 V HA 0.295 4.415 4.120 -0.000 0.000 0.267 169 V C 0.365 176.288 176.094 -0.285 0.000 1.186 169 V CA 0.213 62.312 62.300 -0.335 0.000 1.154 169 V CB -1.308 30.220 31.823 -0.491 0.000 0.802 169 V HN 0.631 nan 8.190 nan 0.000 0.474 170 F N 1.493 121.497 119.950 0.089 0.000 2.371 170 F HA 0.677 5.204 4.527 -0.000 0.000 0.329 170 F C 0.340 176.199 175.800 0.098 0.000 1.107 170 F CA -0.755 57.328 58.000 0.139 0.000 1.137 170 F CB 1.288 40.358 39.000 0.118 0.000 1.214 170 F HN 0.021 nan 8.300 nan 0.000 0.536 171 V N -0.938 119.167 119.914 0.317 0.000 3.046 171 V HA 0.838 4.958 4.120 -0.000 0.000 0.316 171 V C 0.457 176.656 176.094 0.175 0.000 1.104 171 V CA -0.763 61.630 62.300 0.154 0.000 1.006 171 V CB 1.112 32.948 31.823 0.021 0.000 1.058 171 V HN 0.818 nan 8.190 nan 0.000 0.440 172 R N 0.666 121.232 120.500 0.111 0.000 2.127 172 R HA 0.408 4.748 4.340 -0.000 0.000 0.217 172 R C 1.142 177.523 176.300 0.135 0.000 1.074 172 R CA 1.498 57.667 56.100 0.114 0.000 0.991 172 R CB -0.957 29.387 30.300 0.074 0.000 0.895 172 R HN 1.339 nan 8.270 nan 0.000 0.450 173 T N -5.911 108.717 114.554 0.123 0.000 2.864 173 T HA 0.330 4.680 4.350 -0.000 0.000 0.299 173 T C 0.853 175.650 174.700 0.161 0.000 1.166 173 T CA 0.211 62.402 62.100 0.152 0.000 1.007 173 T CB 1.598 70.530 68.868 0.107 0.000 1.219 173 T HN -0.003 nan 8.240 nan 0.000 0.506 174 T N 1.199 115.888 114.554 0.226 0.000 2.720 174 T HA -0.058 4.292 4.350 -0.000 0.000 0.268 174 T C 2.352 177.136 174.700 0.141 0.000 1.037 174 T CA 1.787 64.052 62.100 0.275 0.000 1.144 174 T CB -0.827 68.224 68.868 0.304 0.000 0.864 174 T HN 0.860 nan 8.240 nan 0.000 0.444 175 A N 1.201 124.085 122.820 0.105 0.000 1.972 175 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 175 A C 2.220 179.802 177.584 -0.004 0.000 1.169 175 A CA 1.774 53.848 52.037 0.062 0.000 0.635 175 A CB -0.552 18.486 19.000 0.064 0.000 0.810 175 A HN 0.619 nan 8.150 nan 0.000 0.446 176 E N -0.376 119.809 120.200 -0.026 0.000 2.077 176 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 176 E C 2.071 178.552 176.600 -0.198 0.000 0.989 176 E CA 1.011 57.362 56.400 -0.081 0.000 0.800 176 E CB -0.403 29.266 29.700 -0.052 0.000 0.746 176 E HN 0.510 nan 8.360 nan 0.000 0.452 177 G N 0.651 109.238 108.800 -0.356 0.000 2.421 177 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 177 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 177 G C 1.654 176.309 174.900 -0.408 0.000 1.171 177 G CA 1.010 45.621 45.100 -0.815 0.000 0.775 177 G HN 0.230 nan 8.290 nan 0.000 0.543 178 V N 1.612 121.425 119.914 -0.169 0.000 2.295 178 V HA -0.117 4.003 4.120 -0.000 0.000 0.246 178 V C 3.345 179.446 176.094 0.011 0.000 1.049 178 V CA 1.983 64.299 62.300 0.027 0.000 1.024 178 V CB -0.954 30.926 31.823 0.095 0.000 0.648 178 V HN 0.475 nan 8.190 nan 0.000 0.447 179 A N 0.025 122.830 122.820 -0.025 0.000 1.908 179 A HA -0.296 4.024 4.320 -0.000 0.000 0.218 179 A C 2.403 179.959 177.584 -0.046 0.000 1.181 179 A CA 2.269 54.291 52.037 -0.026 0.000 0.627 179 A CB -0.611 18.368 19.000 -0.035 0.000 0.818 179 A HN 0.498 nan 8.150 nan 0.000 0.445 180 R N -0.553 119.880 120.500 -0.111 0.000 2.096 180 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 180 R C 1.935 178.229 176.300 -0.010 0.000 1.127 180 R CA 1.672 57.662 56.100 -0.184 0.000 0.968 180 R CB -0.377 29.628 30.300 -0.492 0.000 0.861 180 R HN 0.323 nan 8.270 nan 0.000 0.440 181 V N 0.847 120.849 119.914 0.147 0.000 2.295 181 V HA -0.236 3.884 4.120 -0.000 0.000 0.246 181 V C 2.352 178.520 176.094 0.124 0.000 1.049 181 V CA 1.994 64.437 62.300 0.238 0.000 1.024 181 V CB -0.494 31.470 31.823 0.235 0.000 0.648 181 V HN 0.380 nan 8.190 nan 0.000 0.447 182 R N 0.487 121.034 120.500 0.077 0.000 2.096 182 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 182 R C 2.348 178.670 176.300 0.037 0.000 1.127 182 R CA 1.850 57.981 56.100 0.052 0.000 0.968 182 R CB -0.373 29.950 30.300 0.037 0.000 0.861 182 R HN 0.570 nan 8.270 nan 0.000 0.440 183 K N 0.114 120.527 120.400 0.022 0.000 2.393 183 K HA 0.126 4.446 4.320 -0.000 0.000 0.193 183 K C 1.497 178.106 176.600 0.015 0.000 1.026 183 K CA 0.691 56.983 56.287 0.008 0.000 1.064 183 K CB 0.272 32.764 32.500 -0.015 0.000 0.833 183 K HN 0.059 nan 8.250 nan 0.000 0.521 184 S N 0.696 116.420 115.700 0.039 0.000 2.575 184 S HA 0.130 4.600 4.470 -0.000 0.000 0.215 184 S C 0.071 174.707 174.600 0.060 0.000 0.966 184 S CA 0.032 58.264 58.200 0.054 0.000 0.911 184 S CB -0.063 63.202 63.200 0.108 0.000 0.780 184 S HN 0.635 nan 8.310 nan 0.000 0.514 185 K N 0.464 120.894 120.400 0.051 0.000 3.071 185 K HA -0.211 4.109 4.320 -0.000 0.000 0.265 185 K C 0.763 177.394 176.600 0.051 0.000 1.060 185 K CA 0.326 56.639 56.287 0.043 0.000 0.767 185 K CB -2.094 30.425 32.500 0.032 0.000 1.241 185 K HN 0.569 nan 8.250 nan 0.000 0.486 186 G N -0.394 108.447 108.800 0.068 0.000 2.157 186 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.248 186 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.248 186 G C 0.575 175.522 174.900 0.078 0.000 0.979 186 G CA 0.425 45.566 45.100 0.067 0.000 0.650 186 G HN 0.189 nan 8.290 nan 0.000 0.529 187 K N -0.815 119.645 120.400 0.100 0.000 2.404 187 K HA 0.279 4.599 4.320 -0.000 0.000 0.194 187 K C -0.038 176.677 176.600 0.191 0.000 1.023 187 K CA -0.108 56.246 56.287 0.113 0.000 1.094 187 K CB 0.359 32.913 32.500 0.090 0.000 0.841 187 K HN 0.576 nan 8.250 nan 0.000 0.523 188 Y N 0.268 120.604 120.300 0.060 0.000 2.386 188 Y HA 0.499 5.049 4.550 -0.000 0.000 0.334 188 Y C -1.347 174.620 175.900 0.112 0.000 1.002 188 Y CA -1.282 56.868 58.100 0.084 0.000 1.068 188 Y CB 1.558 40.049 38.460 0.053 0.000 1.203 188 Y HN -0.029 nan 8.280 nan 0.000 0.443 189 A N 4.965 127.579 122.820 -0.344 0.000 2.355 189 A HA 0.661 4.981 4.320 -0.000 0.000 0.324 189 A C -2.415 174.938 177.584 -0.386 0.000 1.117 189 A CA -0.576 51.335 52.037 -0.210 0.000 0.785 189 A CB 0.943 19.885 19.000 -0.097 0.000 1.254 189 A HN 0.697 nan 8.150 nan 0.000 0.453 190 Y N 1.553 121.720 120.300 -0.222 0.000 2.364 190 Y HA 0.620 5.170 4.550 -0.000 0.000 0.340 190 Y C -1.150 174.751 175.900 0.001 0.000 0.975 190 Y CA -1.348 56.695 58.100 -0.096 0.000 1.089 190 Y CB 1.423 39.962 38.460 0.132 0.000 1.192 190 Y HN 0.555 nan 8.280 nan 0.000 0.454 191 L N 8.041 129.090 121.223 -0.290 0.000 2.257 191 L HA 0.573 4.913 4.340 -0.000 0.000 0.290 191 L C -0.580 175.980 176.870 -0.516 0.000 1.044 191 L CA -0.380 54.304 54.840 -0.259 0.000 0.810 191 L CB 0.548 42.582 42.059 -0.042 0.000 1.193 191 L HN 0.674 nan 8.230 nan 0.000 0.425 192 L N -0.182 120.818 121.223 -0.373 0.000 2.491 192 L HA 0.630 4.970 4.340 -0.000 0.000 0.254 192 L C -0.848 175.943 176.870 -0.131 0.000 1.048 192 L CA -1.116 53.541 54.840 -0.305 0.000 0.855 192 L CB 1.841 43.701 42.059 -0.332 0.000 1.466 192 L HN 0.342 nan 8.230 nan 0.000 0.409 193 E N 0.698 120.856 120.200 -0.069 0.000 2.384 193 E HA 0.055 4.405 4.350 -0.000 0.000 0.266 193 E C 0.893 177.513 176.600 0.033 0.000 1.012 193 E CA 0.483 56.861 56.400 -0.038 0.000 0.901 193 E CB 1.228 30.937 29.700 0.014 0.000 0.967 193 E HN 0.749 nan 8.360 nan 0.000 0.435 194 S N 1.663 117.359 115.700 -0.007 0.000 2.419 194 S HA -0.237 4.233 4.470 -0.000 0.000 0.235 194 S C 1.891 176.578 174.600 0.146 0.000 1.019 194 S CA 1.700 59.925 58.200 0.041 0.000 0.982 194 S CB -0.705 62.485 63.200 -0.016 0.000 0.789 194 S HN 0.704 nan 8.310 nan 0.000 0.490 195 T N 0.369 115.030 114.554 0.179 0.000 2.746 195 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 195 T C 1.802 176.868 174.700 0.610 0.000 1.039 195 T CA 1.484 63.810 62.100 0.377 0.000 1.142 195 T CB -0.550 68.595 68.868 0.462 0.000 0.866 195 T HN 0.339 nan 8.240 nan 0.000 0.444 196 M N 1.354 121.225 119.600 0.452 0.000 2.156 196 M HA 0.045 4.525 4.480 -0.000 0.000 0.264 196 M C 2.513 179.011 176.300 0.330 0.000 1.067 196 M CA 1.095 56.629 55.300 0.390 0.000 1.131 196 M CB -0.431 32.361 32.600 0.321 0.000 1.368 196 M HN 0.177 nan 8.290 nan 0.000 0.416 197 N N 0.604 119.456 118.700 0.253 0.000 2.036 197 N HA -0.205 4.535 4.740 -0.000 0.000 0.195 197 N C 1.436 177.071 175.510 0.209 0.000 1.037 197 N CA 1.892 55.060 53.050 0.195 0.000 0.855 197 N CB -0.109 38.454 38.487 0.127 0.000 1.033 197 N HN 0.399 nan 8.380 nan 0.000 0.423 198 E N -1.286 119.073 120.200 0.265 0.000 2.110 198 E HA -0.201 4.148 4.350 -0.000 0.000 0.193 198 E C 1.744 178.511 176.600 0.278 0.000 0.988 198 E CA 0.938 57.512 56.400 0.290 0.000 0.804 198 E CB -0.247 29.667 29.700 0.356 0.000 0.745 198 E HN 0.480 nan 8.360 nan 0.000 0.458 199 Y N 1.216 121.623 120.300 0.178 0.000 2.114 199 Y HA -0.232 4.318 4.550 -0.000 0.000 0.284 199 Y C 1.920 177.777 175.900 -0.073 0.000 1.143 199 Y CA 1.354 59.364 58.100 -0.150 0.000 1.135 199 Y CB -0.065 38.111 38.460 -0.474 0.000 0.980 199 Y HN -0.025 nan 8.280 nan 0.000 0.499 200 I N 0.861 121.417 120.570 -0.024 0.000 2.286 200 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 200 I C 2.372 178.434 176.117 -0.092 0.000 1.115 200 I CA 1.707 62.959 61.300 -0.080 0.000 1.392 200 I CB -1.423 36.637 38.000 0.099 0.000 1.065 200 I HN 0.425 nan 8.210 nan 0.000 0.418 201 E N 0.587 120.779 120.200 -0.013 0.000 2.219 201 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 201 E C 1.192 177.773 176.600 -0.032 0.000 0.998 201 E CA 1.000 57.406 56.400 0.011 0.000 0.818 201 E CB 0.246 29.988 29.700 0.070 0.000 0.741 201 E HN 0.425 nan 8.360 nan 0.000 0.477 202 Q N 0.286 120.019 119.800 -0.112 0.000 2.189 202 Q HA 0.147 4.487 4.340 -0.000 0.000 0.221 202 Q C -0.509 175.370 176.000 -0.202 0.000 0.848 202 Q CA 0.104 55.837 55.803 -0.116 0.000 1.007 202 Q CB 0.805 29.493 28.738 -0.083 0.000 1.116 202 Q HN 0.052 nan 8.270 nan 0.000 0.481 203 R N 0.650 121.015 120.500 -0.224 0.000 2.670 203 R HA 0.410 4.750 4.340 -0.000 0.000 0.289 203 R C -0.014 176.228 176.300 -0.097 0.000 0.965 203 R CA -0.720 55.257 56.100 -0.205 0.000 0.899 203 R CB 1.567 31.685 30.300 -0.304 0.000 1.173 203 R HN -0.022 nan 8.270 nan 0.000 0.456 204 K N 2.295 122.658 120.400 -0.063 0.000 2.527 204 K HA -0.008 4.312 4.320 -0.000 0.000 0.278 204 K C -1.509 175.079 176.600 -0.020 0.000 0.981 204 K CA -0.651 55.618 56.287 -0.029 0.000 1.009 204 K CB 0.262 32.752 32.500 -0.017 0.000 0.895 204 K HN 0.249 nan 8.250 nan 0.000 0.493 205 P HA 0.145 nan 4.420 nan 0.000 0.255 205 P C -0.817 176.482 177.300 -0.001 0.000 1.357 205 P CA -0.149 62.950 63.100 -0.001 0.000 0.839 205 P CB -0.098 31.605 31.700 0.006 0.000 1.356 206 c N 0.565 119.160 118.600 -0.008 0.000 4.235 206 c HA -0.117 4.453 4.570 -0.000 0.000 0.301 206 c C 1.097 175.193 174.090 0.011 0.000 1.409 206 c CA 0.948 57.276 56.329 -0.003 0.000 2.024 206 c CB -2.870 39.639 42.510 -0.002 0.000 1.286 206 c HN 0.518 nan 8.230 nan 0.000 0.746 207 D N -0.484 119.926 120.400 0.017 0.000 2.431 207 D HA 0.177 4.817 4.640 -0.000 0.000 0.213 207 D C 0.551 176.873 176.300 0.036 0.000 1.130 207 D CA 0.796 54.811 54.000 0.025 0.000 0.834 207 D CB 0.055 40.870 40.800 0.025 0.000 0.985 207 D HN 0.699 nan 8.370 nan 0.000 0.504 208 T N -1.728 112.850 114.554 0.040 0.000 2.930 208 T HA 0.739 5.089 4.350 -0.000 0.000 0.290 208 T C 0.005 174.736 174.700 0.052 0.000 1.052 208 T CA -0.951 61.182 62.100 0.055 0.000 1.017 208 T CB 2.301 71.213 68.868 0.074 0.000 1.137 208 T HN 0.231 nan 8.240 nan 0.000 0.511 209 M N -0.288 119.347 119.600 0.058 0.000 2.578 209 M HA 0.584 5.064 4.480 -0.000 0.000 0.276 209 M C -1.345 174.990 176.300 0.058 0.000 1.245 209 M CA -1.130 54.203 55.300 0.056 0.000 0.871 209 M CB 2.344 34.971 32.600 0.044 0.000 1.722 209 M HN 0.703 nan 8.290 nan 0.000 0.473 210 K N 2.241 122.678 120.400 0.060 0.000 2.276 210 K HA 0.617 4.936 4.320 -0.000 0.000 0.283 210 K C -1.081 175.540 176.600 0.035 0.000 1.044 210 K CA -0.559 55.759 56.287 0.051 0.000 0.944 210 K CB 1.060 33.597 32.500 0.062 0.000 1.012 210 K HN 0.689 nan 8.250 nan 0.000 0.472 211 V N 0.466 120.394 119.914 0.022 0.000 2.914 211 V HA 0.859 4.979 4.120 -0.000 0.000 0.314 211 V C 0.172 176.270 176.094 0.007 0.000 1.084 211 V CA -0.044 62.264 62.300 0.014 0.000 0.963 211 V CB 0.775 32.603 31.823 0.009 0.000 1.025 211 V HN 1.105 nan 8.190 nan 0.000 0.432 212 G N 1.694 110.498 108.800 0.007 0.000 2.860 212 G HA2 0.321 4.280 3.960 -0.000 0.000 0.553 212 G HA3 0.321 4.280 3.960 -0.000 0.000 0.553 212 G C 0.235 175.137 174.900 0.003 0.000 1.439 212 G CA -0.059 45.045 45.100 0.006 0.000 0.879 212 G HN 2.082 nan 8.290 nan 0.000 0.545 213 G N -0.376 108.426 108.800 0.004 0.000 2.580 213 G HA2 0.517 4.476 3.960 -0.000 0.000 0.278 213 G HA3 0.517 4.476 3.960 -0.000 0.000 0.278 213 G C 0.188 175.077 174.900 -0.018 0.000 1.212 213 G CA -0.115 44.981 45.100 -0.006 0.000 0.939 213 G HN 0.861 nan 8.290 nan 0.000 0.513 214 N N -0.890 117.785 118.700 -0.042 0.000 2.482 214 N HA 0.138 4.878 4.740 -0.000 0.000 0.260 214 N C 1.041 176.498 175.510 -0.088 0.000 1.236 214 N CA -0.627 52.371 53.050 -0.086 0.000 0.938 214 N CB 1.461 39.879 38.487 -0.115 0.000 1.128 214 N HN 0.121 nan 8.380 nan 0.000 0.448 215 L N 0.320 121.436 121.223 -0.178 0.000 2.341 215 L HA 0.102 4.442 4.340 -0.000 0.000 0.214 215 L C 0.539 177.277 176.870 -0.219 0.000 1.115 215 L CA 1.087 55.814 54.840 -0.188 0.000 0.820 215 L CB -0.784 40.972 42.059 -0.505 0.000 0.944 215 L HN 0.673 nan 8.230 nan 0.000 0.452 216 D N -3.651 116.564 120.400 -0.307 0.000 2.677 216 D HA 0.398 5.038 4.640 -0.000 0.000 0.298 216 D C -0.898 175.279 176.300 -0.204 0.000 1.250 216 D CA -0.683 53.178 54.000 -0.232 0.000 0.888 216 D CB 1.126 41.717 40.800 -0.348 0.000 1.397 216 D HN -0.246 nan 8.370 nan 0.000 0.461 217 S N -0.827 114.774 115.700 -0.165 0.000 2.672 217 S HA 0.679 5.149 4.470 -0.000 0.000 0.291 217 S C -0.499 173.989 174.600 -0.186 0.000 1.145 217 S CA -0.914 57.185 58.200 -0.168 0.000 1.013 217 S CB 1.386 64.513 63.200 -0.121 0.000 1.017 217 S HN 0.678 nan 8.310 nan 0.000 0.487 218 K N 1.105 121.361 120.400 -0.241 0.000 2.210 218 K HA 0.855 5.174 4.320 -0.000 0.000 0.256 218 K C -0.573 175.816 176.600 -0.352 0.000 0.854 218 K CA -1.215 54.912 56.287 -0.267 0.000 0.706 218 K CB 0.711 33.050 32.500 -0.267 0.000 1.474 218 K HN 0.673 nan 8.250 nan 0.000 0.371 219 G N -0.276 108.273 108.800 -0.418 0.000 2.646 219 G HA2 0.518 4.478 3.960 -0.000 0.000 0.291 219 G HA3 0.518 4.478 3.960 -0.000 0.000 0.291 219 G C -2.109 172.456 174.900 -0.557 0.000 1.445 219 G CA -0.696 44.090 45.100 -0.524 0.000 0.814 219 G HN 0.281 nan 8.290 nan 0.000 0.495 220 Y N -0.081 119.893 120.300 -0.543 0.000 2.308 220 Y HA 0.657 5.207 4.550 -0.000 0.000 0.329 220 Y C 0.981 176.510 175.900 -0.617 0.000 1.111 220 Y CA -0.530 57.198 58.100 -0.619 0.000 1.179 220 Y CB 1.974 39.925 38.460 -0.849 0.000 1.201 220 Y HN 0.702 nan 8.280 nan 0.000 0.483 221 G N 2.400 111.215 108.800 0.025 0.000 2.519 221 G HA2 0.616 4.576 3.960 -0.000 0.000 0.307 221 G HA3 0.616 4.576 3.960 -0.000 0.000 0.307 221 G C -1.153 174.122 174.900 0.625 0.000 1.266 221 G CA -0.968 44.330 45.100 0.331 0.000 0.970 221 G HN 0.591 nan 8.290 nan 0.000 0.481 222 I N 1.411 122.306 120.570 0.541 0.000 2.471 222 I HA 0.366 4.535 4.170 -0.000 0.000 0.286 222 I C 0.793 177.010 176.117 0.168 0.000 1.079 222 I CA -0.106 61.380 61.300 0.310 0.000 1.398 222 I CB 1.311 39.416 38.000 0.176 0.000 1.403 222 I HN 0.486 nan 8.210 nan 0.000 0.530 223 A N 5.270 128.094 122.820 0.005 0.000 2.324 223 A HA 0.819 5.139 4.320 -0.000 0.000 0.330 223 A C -0.101 177.348 177.584 -0.224 0.000 1.165 223 A CA -0.415 51.457 52.037 -0.276 0.000 0.813 223 A CB 1.123 19.798 19.000 -0.542 0.000 1.197 223 A HN 0.723 nan 8.150 nan 0.000 0.484 224 T N -0.044 114.356 114.554 -0.256 0.000 2.906 224 T HA 0.753 5.103 4.350 -0.000 0.000 0.295 224 T C -3.149 171.414 174.700 -0.228 0.000 1.075 224 T CA -2.135 59.845 62.100 -0.200 0.000 1.005 224 T CB 1.474 70.255 68.868 -0.144 0.000 1.136 224 T HN 0.311 nan 8.240 nan 0.000 0.498 225 P HA 0.283 nan 4.420 nan 0.000 0.269 225 P C -0.436 176.762 177.300 -0.170 0.000 1.215 225 P CA -0.524 62.459 63.100 -0.196 0.000 0.780 225 P CB 0.334 31.939 31.700 -0.157 0.000 0.898 226 K N 1.926 122.222 120.400 -0.174 0.000 2.491 226 K HA 0.225 4.545 4.320 -0.000 0.000 0.279 226 K C 1.398 177.940 176.600 -0.097 0.000 1.026 226 K CA 1.686 57.892 56.287 -0.134 0.000 1.070 226 K CB -1.115 31.309 32.500 -0.126 0.000 0.887 226 K HN 0.724 nan 8.250 nan 0.000 0.481 227 G N 2.243 110.996 108.800 -0.078 0.000 2.168 227 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.263 227 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.263 227 G C 0.193 175.058 174.900 -0.058 0.000 0.977 227 G CA 0.609 45.675 45.100 -0.057 0.000 0.659 227 G HN 0.801 nan 8.290 nan 0.000 0.533 228 S N 0.183 115.838 115.700 -0.075 0.000 2.558 228 S HA 0.431 4.901 4.470 -0.000 0.000 0.288 228 S C 2.025 176.591 174.600 -0.057 0.000 1.318 228 S CA 0.934 59.089 58.200 -0.074 0.000 1.056 228 S CB 0.880 64.022 63.200 -0.098 0.000 0.853 228 S HN 1.541 nan 8.310 nan 0.000 0.505 229 S N 5.325 120.996 115.700 -0.049 0.000 2.383 229 S HA -0.064 4.406 4.470 -0.000 0.000 0.227 229 S C 1.934 176.517 174.600 -0.027 0.000 1.026 229 S CA 0.792 58.973 58.200 -0.031 0.000 0.981 229 S CB -0.766 62.420 63.200 -0.023 0.000 0.818 229 S HN 0.749 nan 8.310 nan 0.000 0.472 230 L N 1.633 122.826 121.223 -0.049 0.000 2.197 230 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 230 L C 2.827 179.686 176.870 -0.018 0.000 1.095 230 L CA 1.224 56.036 54.840 -0.046 0.000 0.764 230 L CB -1.324 40.659 42.059 -0.125 0.000 0.897 230 L HN 0.588 nan 8.230 nan 0.000 0.436 231 G N 0.080 108.862 108.800 -0.031 0.000 2.491 231 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.218 231 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.218 231 G C 1.296 176.201 174.900 0.009 0.000 1.180 231 G CA 1.287 46.377 45.100 -0.018 0.000 0.774 231 G HN 0.436 nan 8.290 nan 0.000 0.562 232 N N 1.145 119.851 118.700 0.010 0.000 2.058 232 N HA -0.004 4.736 4.740 -0.000 0.000 0.191 232 N C 2.408 177.937 175.510 0.032 0.000 1.037 232 N CA 2.019 55.081 53.050 0.020 0.000 0.848 232 N CB -0.512 37.984 38.487 0.015 0.000 1.021 232 N HN 0.262 nan 8.380 nan 0.000 0.422 233 A N 0.017 122.863 122.820 0.042 0.000 1.902 233 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 233 A C 2.481 180.105 177.584 0.067 0.000 1.181 233 A CA 1.665 53.739 52.037 0.061 0.000 0.623 233 A CB -0.992 18.060 19.000 0.087 0.000 0.818 233 A HN 0.206 nan 8.150 nan 0.000 0.443 234 V N 0.749 120.707 119.914 0.074 0.000 2.295 234 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 234 V C 2.464 178.591 176.094 0.056 0.000 1.049 234 V CA 2.402 64.748 62.300 0.077 0.000 1.024 234 V CB -1.060 30.807 31.823 0.073 0.000 0.648 234 V HN 0.769 nan 8.190 nan 0.000 0.447 235 N N 0.267 118.999 118.700 0.053 0.000 2.069 235 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 235 N C 1.671 177.202 175.510 0.036 0.000 1.031 235 N CA 1.826 54.908 53.050 0.053 0.000 0.852 235 N CB -0.342 38.173 38.487 0.047 0.000 1.018 235 N HN 0.441 nan 8.380 nan 0.000 0.423 236 L N -0.309 120.930 121.223 0.027 0.000 2.083 236 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 236 L C 2.458 179.320 176.870 -0.013 0.000 1.083 236 L CA 1.215 56.062 54.840 0.012 0.000 0.752 236 L CB -0.664 41.406 42.059 0.018 0.000 0.899 236 L HN 0.252 nan 8.230 nan 0.000 0.433 237 A N -0.209 122.601 122.820 -0.017 0.000 1.902 237 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 237 A C 2.353 179.874 177.584 -0.105 0.000 1.181 237 A CA 1.813 53.797 52.037 -0.088 0.000 0.623 237 A CB -0.841 18.132 19.000 -0.044 0.000 0.818 237 A HN 0.188 nan 8.150 nan 0.000 0.443 238 V N 0.306 120.206 119.914 -0.023 0.000 2.332 238 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 238 V C 2.559 178.658 176.094 0.008 0.000 1.055 238 V CA 2.040 64.351 62.300 0.017 0.000 1.038 238 V CB -0.781 31.102 31.823 0.099 0.000 0.651 238 V HN 0.580 nan 8.190 nan 0.000 0.450 239 L N -0.417 120.808 121.223 0.002 0.000 2.093 239 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 239 L C 2.538 179.394 176.870 -0.024 0.000 1.085 239 L CA 1.728 56.568 54.840 0.001 0.000 0.755 239 L CB -0.611 41.451 42.059 0.005 0.000 0.904 239 L HN 0.293 nan 8.230 nan 0.000 0.435 240 K N 0.444 120.805 120.400 -0.064 0.000 2.025 240 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 240 K C 2.009 178.543 176.600 -0.110 0.000 1.049 240 K CA 1.161 57.392 56.287 -0.094 0.000 0.933 240 K CB -0.135 32.270 32.500 -0.158 0.000 0.714 240 K HN -0.041 nan 8.250 nan 0.000 0.438 241 L N 0.873 122.001 121.223 -0.159 0.000 2.042 241 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 241 L C 2.476 179.333 176.870 -0.021 0.000 1.076 241 L CA 1.875 56.650 54.840 -0.109 0.000 0.749 241 L CB -1.362 40.631 42.059 -0.110 0.000 0.893 241 L HN 0.292 nan 8.230 nan 0.000 0.432 242 S N -0.756 114.947 115.700 0.005 0.000 2.353 242 S HA -0.215 4.254 4.470 -0.000 0.000 0.222 242 S C 1.895 176.507 174.600 0.020 0.000 1.035 242 S CA 1.570 59.790 58.200 0.034 0.000 1.025 242 S CB -0.118 63.107 63.200 0.041 0.000 0.902 242 S HN 0.540 nan 8.310 nan 0.000 0.440 243 E N 0.283 120.487 120.200 0.006 0.000 2.204 243 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 243 E C 2.004 178.609 176.600 0.009 0.000 0.990 243 E CA 0.855 57.259 56.400 0.006 0.000 0.821 243 E CB -0.079 29.622 29.700 0.002 0.000 0.750 243 E HN 0.655 nan 8.360 nan 0.000 0.477 244 Q N -0.583 119.220 119.800 0.006 0.000 2.415 244 Q HA 0.065 4.405 4.340 -0.000 0.000 0.206 244 Q C 0.943 176.957 176.000 0.023 0.000 0.946 244 Q CA 0.395 56.207 55.803 0.015 0.000 0.951 244 Q CB 0.754 29.502 28.738 0.017 0.000 1.026 244 Q HN 0.388 nan 8.270 nan 0.000 0.510 245 G N 1.444 110.260 108.800 0.026 0.000 2.168 245 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.263 245 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.263 245 G C 0.597 175.526 174.900 0.048 0.000 0.977 245 G CA 0.570 45.692 45.100 0.038 0.000 0.659 245 G HN 0.424 nan 8.290 nan 0.000 0.533 246 L N 0.133 121.381 121.223 0.040 0.000 2.056 246 L HA 0.208 4.548 4.340 -0.000 0.000 0.207 246 L C 2.731 179.640 176.870 0.064 0.000 1.078 246 L CA 2.395 57.260 54.840 0.041 0.000 0.749 246 L CB -0.314 41.756 42.059 0.019 0.000 0.901 246 L HN 0.385 nan 8.230 nan 0.000 0.433 247 L N -0.182 121.093 121.223 0.087 0.000 2.046 247 L HA -0.174 4.165 4.340 -0.000 0.000 0.208 247 L C 2.789 179.788 176.870 0.216 0.000 1.077 247 L CA 1.634 56.577 54.840 0.172 0.000 0.747 247 L CB -1.846 40.339 42.059 0.210 0.000 0.896 247 L HN 0.491 nan 8.230 nan 0.000 0.432 248 D N 0.463 120.951 120.400 0.146 0.000 2.123 248 D HA -0.269 4.371 4.640 -0.000 0.000 0.196 248 D C 2.189 178.583 176.300 0.156 0.000 0.992 248 D CA 1.817 55.898 54.000 0.134 0.000 0.833 248 D CB -0.374 40.476 40.800 0.084 0.000 0.954 248 D HN 0.360 nan 8.370 nan 0.000 0.455 249 K N -0.908 119.568 120.400 0.127 0.000 2.032 249 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 249 K C 2.209 178.908 176.600 0.165 0.000 1.048 249 K CA 1.153 57.509 56.287 0.115 0.000 0.927 249 K CB -0.202 32.343 32.500 0.075 0.000 0.712 249 K HN 0.250 nan 8.250 nan 0.000 0.441 250 L N 1.442 122.786 121.223 0.202 0.000 2.046 250 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 250 L C 2.325 179.559 176.870 0.607 0.000 1.077 250 L CA 1.687 56.717 54.840 0.316 0.000 0.747 250 L CB -0.794 41.297 42.059 0.054 0.000 0.896 250 L HN 0.138 nan 8.230 nan 0.000 0.432 251 K N -0.125 120.612 120.400 0.562 0.000 2.032 251 K HA -0.152 4.168 4.320 -0.000 0.000 0.209 251 K C 1.919 178.807 176.600 0.480 0.000 1.048 251 K CA 1.442 58.004 56.287 0.458 0.000 0.927 251 K CB -0.173 32.431 32.500 0.174 0.000 0.712 251 K HN 0.246 nan 8.250 nan 0.000 0.441 252 N N 0.650 119.571 118.700 0.367 0.000 2.188 252 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 252 N C 1.495 177.162 175.510 0.262 0.000 1.018 252 N CA 1.124 54.390 53.050 0.360 0.000 0.858 252 N CB -0.207 38.419 38.487 0.233 0.000 0.989 252 N HN 0.311 nan 8.380 nan 0.000 0.426 253 K N -0.102 120.392 120.400 0.157 0.000 2.009 253 K HA -0.150 4.170 4.320 -0.000 0.000 0.210 253 K C 1.440 177.935 176.600 -0.176 0.000 1.049 253 K CA 1.454 57.682 56.287 -0.097 0.000 0.929 253 K CB -0.182 32.158 32.500 -0.267 0.000 0.714 253 K HN 0.201 nan 8.250 nan 0.000 0.440 254 W N -1.168 120.302 121.300 0.283 0.000 3.003 254 W HA 0.083 4.743 4.660 -0.000 0.000 0.257 254 W C 1.801 178.343 176.519 0.038 0.000 1.308 254 W CA -0.670 56.766 57.345 0.152 0.000 1.529 254 W CB 0.181 29.721 29.460 0.134 0.000 1.115 254 W HN 0.214 nan 8.180 nan 0.000 0.659 255 W N -2.275 119.065 121.300 0.066 0.000 3.008 255 W HA -0.003 4.657 4.660 -0.000 0.000 0.259 255 W C 1.473 177.776 176.519 -0.360 0.000 1.045 255 W CA 0.699 57.889 57.345 -0.259 0.000 1.814 255 W CB -0.776 28.197 29.460 -0.812 0.000 1.089 255 W HN -0.168 nan 8.180 nan 0.000 0.606 256 Y N 0.512 121.022 120.300 0.350 0.000 2.441 256 Y HA -0.001 4.548 4.550 -0.000 0.000 0.288 256 Y C 2.014 177.978 175.900 0.108 0.000 1.118 256 Y CA 0.429 58.647 58.100 0.197 0.000 1.215 256 Y CB -0.947 37.615 38.460 0.171 0.000 1.118 256 Y HN -0.209 nan 8.280 nan 0.000 0.547 257 D N 0.877 121.398 120.400 0.203 0.000 2.149 257 D HA -0.176 4.463 4.640 -0.000 0.000 0.198 257 D C 2.298 178.623 176.300 0.042 0.000 0.990 257 D CA 2.057 56.109 54.000 0.086 0.000 0.839 257 D CB -0.164 40.647 40.800 0.017 0.000 0.948 257 D HN 0.409 nan 8.370 nan 0.000 0.460 258 K N 1.267 121.688 120.400 0.035 0.000 2.057 258 K HA 0.013 4.333 4.320 -0.000 0.000 0.207 258 K C 1.550 178.153 176.600 0.004 0.000 1.049 258 K CA 1.156 57.450 56.287 0.012 0.000 0.931 258 K CB -1.572 nan 32.500 nan 0.000 0.714 258 K HN 0.338 nan 8.250 nan 0.000 0.440 259 G N 1.033 109.845 108.800 0.020 0.000 2.938 259 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.324 259 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.324 259 G C 0.338 175.235 174.900 -0.005 0.000 0.220 259 G CA 0.677 45.788 45.100 0.018 0.000 1.222 259 G HN 0.701 nan 8.290 nan 0.000 0.274 260 E N 0.838 121.018 120.200 -0.034 0.000 2.490 260 E HA 0.085 4.435 4.350 -0.000 0.000 0.209 260 E C 0.944 177.536 176.600 -0.015 0.000 0.971 260 E CA -0.106 56.277 56.400 -0.027 0.000 0.988 260 E CB 0.449 30.120 29.700 -0.048 0.000 1.029 260 E HN 0.588 nan 8.360 nan 0.000 0.496 261 c N 0.000 118.594 118.600 -0.010 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.330 56.329 0.001 0.000 1.963 261 c CB 0.000 42.510 42.510 -0.001 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568