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 3cfb_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSTSNGI TYLYWYLQKP GQSPQLLIYQ DATA SEQUENCE MSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGVYYcAQ NLELPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.291 176.300 -0.015 0.000 2.045 1 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 2 I N 1.202 121.755 120.570 -0.028 0.000 2.308 2 I HA 0.172 4.343 4.170 0.001 0.000 0.293 2 I C 0.099 176.198 176.117 -0.030 0.000 1.078 2 I CA -0.561 60.725 61.300 -0.024 0.000 1.292 2 I CB 0.582 38.563 38.000 -0.031 0.000 1.423 2 I HN -0.016 nan 8.210 nan 0.000 0.493 3 V N 7.670 127.578 119.914 -0.011 0.000 2.488 3 V HA 0.226 4.347 4.120 0.001 0.000 0.277 3 V C 0.514 176.606 176.094 -0.004 0.000 1.046 3 V CA -0.276 62.021 62.300 -0.004 0.000 0.986 3 V CB 1.061 32.889 31.823 0.008 0.000 0.989 3 V HN 0.567 nan 8.190 nan 0.000 0.475 4 M N 4.118 123.711 119.600 -0.012 0.000 2.205 4 M HA 0.414 4.894 4.480 0.001 0.000 0.344 4 M C -0.152 176.151 176.300 0.006 0.000 1.085 4 M CA -0.084 55.205 55.300 -0.018 0.000 1.001 4 M CB 1.133 33.692 32.600 -0.069 0.000 1.626 4 M HN 0.539 nan 8.290 nan 0.000 0.442 5 T N 4.148 118.711 114.554 0.016 0.000 2.807 5 T HA 0.625 4.975 4.350 0.001 0.000 0.279 5 T C -0.269 174.449 174.700 0.030 0.000 0.993 5 T CA -0.607 61.507 62.100 0.024 0.000 0.970 5 T CB 1.805 70.689 68.868 0.026 0.000 0.950 5 T HN 0.533 nan 8.240 nan 0.000 0.441 6 Q N 0.922 120.736 119.800 0.024 0.000 2.421 6 Q HA 0.712 5.052 4.340 0.001 0.000 0.280 6 Q C -0.791 175.217 176.000 0.014 0.000 1.085 6 Q CA -1.142 54.680 55.803 0.032 0.000 0.807 6 Q CB 2.468 31.215 28.738 0.015 0.000 1.405 6 Q HN 0.782 nan 8.270 nan 0.000 0.419 7 A N 0.647 123.482 122.820 0.024 0.000 2.445 7 A HA 0.471 4.792 4.320 0.001 0.000 0.242 7 A C 0.881 178.437 177.584 -0.045 0.000 1.075 7 A CA 0.575 52.622 52.037 0.016 0.000 0.777 7 A CB 0.347 19.376 19.000 0.048 0.000 1.013 7 A HN 0.914 nan 8.150 nan 0.000 0.493 8 A N 1.471 124.247 122.820 -0.074 0.000 1.969 8 A HA 0.337 4.657 4.320 0.001 0.000 0.218 8 A C 0.276 177.500 177.584 -0.600 0.000 1.169 8 A CA 0.958 52.800 52.037 -0.325 0.000 0.635 8 A CB -0.242 18.575 19.000 -0.305 0.000 0.810 8 A HN 0.697 nan 8.150 nan 0.000 0.445 9 F N -0.924 119.033 119.950 0.011 0.000 2.578 9 F HA 0.439 4.967 4.527 0.001 0.000 0.311 9 F C 0.674 176.487 175.800 0.020 0.000 1.094 9 F CA -0.574 57.438 58.000 0.020 0.000 0.923 9 F CB 1.702 40.712 39.000 0.016 0.000 1.230 9 F HN 0.056 nan 8.300 nan 0.000 0.450 10 S N 1.368 117.189 115.700 0.202 0.000 2.600 10 S HA 0.318 4.789 4.470 0.001 0.000 0.265 10 S C -0.185 174.496 174.600 0.134 0.000 1.325 10 S CA -0.757 57.518 58.200 0.126 0.000 1.002 10 S CB 0.321 63.566 63.200 0.074 0.000 0.921 10 S HN 0.687 nan 8.310 nan 0.000 0.554 11 N N 1.592 120.339 118.700 0.079 0.000 2.482 11 N HA 0.306 5.046 4.740 0.001 0.000 0.260 11 N C -2.765 172.788 175.510 0.072 0.000 1.236 11 N CA -1.232 51.855 53.050 0.061 0.000 0.938 11 N CB 0.084 38.593 38.487 0.037 0.000 1.128 11 N HN 0.485 nan 8.380 nan 0.000 0.448 12 P HA -0.017 nan 4.420 nan 0.000 0.263 12 P C -0.931 176.409 177.300 0.066 0.000 1.195 12 P CA 0.191 63.356 63.100 0.108 0.000 0.762 12 P CB 0.512 32.305 31.700 0.154 0.000 0.799 13 V N 4.577 124.521 119.914 0.051 0.000 2.427 13 V HA 0.200 4.321 4.120 0.001 0.000 0.286 13 V C 0.627 176.722 176.094 0.002 0.000 1.034 13 V CA -0.275 62.033 62.300 0.012 0.000 0.893 13 V CB 1.477 33.292 31.823 -0.012 0.000 0.982 13 V HN 0.465 nan 8.190 nan 0.000 0.452 14 T N 6.306 120.854 114.554 -0.010 0.000 2.870 14 T HA 0.333 4.684 4.350 0.001 0.000 0.300 14 T C 0.241 174.921 174.700 -0.033 0.000 0.989 14 T CA -0.160 61.928 62.100 -0.020 0.000 1.139 14 T CB 0.189 69.046 68.868 -0.019 0.000 0.920 14 T HN 0.360 nan 8.240 nan 0.000 0.537 15 L N 2.820 124.020 121.223 -0.038 0.000 2.525 15 L HA 0.256 4.597 4.340 0.001 0.000 0.278 15 L C 1.668 178.512 176.870 -0.043 0.000 1.218 15 L CA 0.574 55.389 54.840 -0.042 0.000 0.878 15 L CB -0.074 41.960 42.059 -0.043 0.000 1.127 15 L HN 1.065 nan 8.230 nan 0.000 0.492 16 G N 1.246 110.017 108.800 -0.049 0.000 2.176 16 G HA2 -0.283 3.678 3.960 0.001 0.000 0.253 16 G HA3 -0.283 3.678 3.960 0.001 0.000 0.253 16 G C 0.302 175.168 174.900 -0.057 0.000 0.979 16 G CA 0.347 45.416 45.100 -0.051 0.000 0.641 16 G HN 0.801 nan 8.290 nan 0.000 0.530 17 T N -1.780 112.738 114.554 -0.059 0.000 2.910 17 T HA 0.747 5.098 4.350 0.001 0.000 0.279 17 T C 0.330 174.979 174.700 -0.085 0.000 0.989 17 T CA 0.370 62.433 62.100 -0.062 0.000 0.968 17 T CB 1.919 70.758 68.868 -0.048 0.000 1.135 17 T HN 0.486 nan 8.240 nan 0.000 0.562 18 S N 0.396 116.044 115.700 -0.088 0.000 2.541 18 S HA 0.699 5.170 4.470 0.001 0.000 0.283 18 S C 0.010 174.542 174.600 -0.113 0.000 1.196 18 S CA -0.794 57.336 58.200 -0.116 0.000 1.062 18 S CB 0.938 64.072 63.200 -0.111 0.000 1.009 18 S HN 1.055 nan 8.310 nan 0.000 0.502 19 A N 2.223 124.952 122.820 -0.152 0.000 2.312 19 A HA 0.767 5.088 4.320 0.001 0.000 0.328 19 A C -0.220 177.264 177.584 -0.167 0.000 1.158 19 A CA -0.642 51.306 52.037 -0.150 0.000 0.821 19 A CB 0.746 19.631 19.000 -0.192 0.000 1.170 19 A HN 0.661 nan 8.150 nan 0.000 0.490 20 S N 0.677 116.299 115.700 -0.130 0.000 2.502 20 S HA 0.653 5.123 4.470 0.001 0.000 0.304 20 S C -0.746 173.787 174.600 -0.111 0.000 1.097 20 S CA -0.215 57.912 58.200 -0.122 0.000 1.045 20 S CB 0.888 64.047 63.200 -0.068 0.000 1.019 20 S HN 0.517 nan 8.310 nan 0.000 0.481 21 I N 2.289 122.773 120.570 -0.143 0.000 2.439 21 I HA 0.303 4.473 4.170 0.001 0.000 0.285 21 I C -0.105 176.060 176.117 0.080 0.000 1.021 21 I CA -0.285 60.980 61.300 -0.058 0.000 1.091 21 I CB 1.961 39.886 38.000 -0.125 0.000 1.242 21 I HN 0.468 nan 8.210 nan 0.000 0.439 22 S N 4.295 120.083 115.700 0.147 0.000 2.610 22 S HA 0.484 4.955 4.470 0.001 0.000 0.273 22 S C -0.640 174.147 174.600 0.312 0.000 1.274 22 S CA -0.507 57.823 58.200 0.217 0.000 1.023 22 S CB 1.627 64.898 63.200 0.117 0.000 0.962 22 S HN 0.736 nan 8.310 nan 0.000 0.523 23 c N 3.070 121.872 118.600 0.337 0.000 2.783 23 c HA 0.710 5.281 4.570 0.001 0.000 0.312 23 c C -1.215 173.003 174.090 0.213 0.000 1.182 23 c CA -0.649 55.819 56.329 0.232 0.000 1.432 23 c CB 0.785 43.365 42.510 0.116 0.000 1.933 23 c HN 1.013 nan 8.230 nan 0.000 0.473 24 R N 2.677 123.254 120.500 0.128 0.000 2.744 24 R HA 0.723 5.064 4.340 0.001 0.000 0.279 24 R C -1.141 175.221 176.300 0.103 0.000 0.977 24 R CA -0.399 55.759 56.100 0.095 0.000 0.906 24 R CB 2.182 32.501 30.300 0.031 0.000 1.197 24 R HN 0.723 nan 8.270 nan 0.000 0.463 25 S N -0.375 115.399 115.700 0.123 0.000 2.513 25 S HA 0.170 4.641 4.470 0.001 0.000 0.299 25 S C 0.894 175.527 174.600 0.055 0.000 1.087 25 S CA -0.627 57.633 58.200 0.100 0.000 1.012 25 S CB 1.532 64.838 63.200 0.177 0.000 1.044 25 S HN 0.694 nan 8.310 nan 0.000 0.485 26 T N 0.649 115.223 114.554 0.033 0.000 3.163 26 T HA 0.052 4.402 4.350 0.001 0.000 0.260 26 T C 1.154 175.868 174.700 0.023 0.000 1.156 26 T CA 1.045 63.158 62.100 0.021 0.000 1.072 26 T CB -0.382 68.494 68.868 0.013 0.000 0.937 26 T HN 0.737 nan 8.240 nan 0.000 0.528 27 S N 0.698 116.451 115.700 0.088 0.000 2.612 27 S HA 0.051 4.521 4.470 0.001 0.000 0.278 27 S C 1.387 176.027 174.600 0.066 0.000 1.082 27 S CA 0.030 58.268 58.200 0.064 0.000 1.185 27 S CB -0.612 62.615 63.200 0.045 0.000 1.077 27 S HN 0.505 nan 8.310 nan 0.000 0.585 28 N N 2.468 121.222 118.700 0.091 0.000 2.521 28 N HA 0.236 4.977 4.740 0.001 0.000 0.188 28 N C 1.386 176.937 175.510 0.068 0.000 1.146 28 N CA 1.216 54.317 53.050 0.084 0.000 0.893 28 N CB -0.544 38.008 38.487 0.110 0.000 0.975 28 N HN 0.902 nan 8.380 nan 0.000 0.451 29 G N -0.350 108.489 108.800 0.064 0.000 2.175 29 G HA2 -0.240 3.720 3.960 0.001 0.000 0.244 29 G HA3 -0.240 3.720 3.960 0.001 0.000 0.244 29 G C -0.148 174.755 174.900 0.004 0.000 0.982 29 G CA 0.185 45.306 45.100 0.036 0.000 0.641 29 G HN 0.384 nan 8.290 nan 0.000 0.527 30 I N 1.714 122.275 120.570 -0.014 0.000 2.428 30 I HA 0.410 4.580 4.170 0.001 0.000 0.296 30 I C 0.225 176.205 176.117 -0.228 0.000 0.985 30 I CA -0.407 60.782 61.300 -0.186 0.000 1.260 30 I CB 1.711 39.511 38.000 -0.334 0.000 1.389 30 I HN -0.013 nan 8.210 nan 0.000 0.484 31 T N 5.539 119.940 114.554 -0.254 0.000 2.743 31 T HA 0.299 4.650 4.350 0.001 0.000 0.292 31 T C -0.369 174.170 174.700 -0.268 0.000 0.972 31 T CA -0.168 61.851 62.100 -0.135 0.000 0.967 31 T CB 0.059 68.925 68.868 -0.003 0.000 0.926 31 T HN 0.209 nan 8.240 nan 0.000 0.459 32 Y N 3.541 123.838 120.300 -0.005 0.000 2.826 32 Y HA 0.417 4.968 4.550 0.001 0.000 0.371 32 Y C 0.041 175.914 175.900 -0.045 0.000 1.252 32 Y CA -0.821 57.285 58.100 0.009 0.000 1.813 32 Y CB -0.140 38.335 38.460 0.025 0.000 1.913 32 Y HN 0.422 nan 8.280 nan 0.000 0.447 33 L N 2.557 123.728 121.223 -0.086 0.000 2.329 33 L HA 0.578 4.918 4.340 0.001 0.000 0.279 33 L C -0.983 175.846 176.870 -0.068 0.000 1.014 33 L CA -1.061 53.616 54.840 -0.271 0.000 0.814 33 L CB 0.671 42.317 42.059 -0.689 0.000 1.257 33 L HN 0.261 nan 8.230 nan 0.000 0.424 34 Y N 1.629 121.808 120.300 -0.202 0.000 2.576 34 Y HA 0.810 5.360 4.550 0.001 0.000 0.346 34 Y C -1.825 173.999 175.900 -0.126 0.000 1.018 34 Y CA -1.868 56.219 58.100 -0.021 0.000 1.050 34 Y CB 0.919 39.469 38.460 0.150 0.000 1.280 34 Y HN 0.572 nan 8.280 nan 0.000 0.474 35 W N 2.624 124.067 121.300 0.238 0.000 2.702 35 W HA 0.633 5.294 4.660 0.001 0.000 0.331 35 W C -1.335 175.381 176.519 0.328 0.000 1.049 35 W CA -0.714 56.727 57.345 0.158 0.000 1.230 35 W CB 1.791 31.324 29.460 0.122 0.000 1.408 35 W HN 0.633 nan 8.180 nan 0.000 0.492 36 Y N 0.903 121.460 120.300 0.428 0.000 2.644 36 Y HA 0.867 5.418 4.550 0.001 0.000 0.338 36 Y C -1.837 174.205 175.900 0.235 0.000 1.119 36 Y CA -2.068 56.204 58.100 0.287 0.000 1.060 36 Y CB 0.985 39.590 38.460 0.240 0.000 1.294 36 Y HN 0.305 nan 8.280 nan 0.000 0.472 37 L N 2.065 123.413 121.223 0.209 0.000 2.365 37 L HA 0.602 4.943 4.340 0.001 0.000 0.273 37 L C -1.236 175.672 176.870 0.064 0.000 1.000 37 L CA -0.664 54.123 54.840 -0.089 0.000 0.819 37 L CB 2.277 44.163 42.059 -0.287 0.000 1.284 37 L HN 0.884 nan 8.230 nan 0.000 0.418 38 Q N 3.654 123.484 119.800 0.051 0.000 2.309 38 Q HA 0.463 4.804 4.340 0.001 0.000 0.270 38 Q C -1.294 174.714 176.000 0.014 0.000 1.023 38 Q CA -0.627 55.227 55.803 0.084 0.000 0.758 38 Q CB 1.412 30.255 28.738 0.175 0.000 1.247 38 Q HN 0.655 nan 8.270 nan 0.000 0.455 39 K N 3.735 124.136 120.400 0.002 0.000 2.098 39 K HA 0.450 4.771 4.320 0.001 0.000 0.261 39 K C -2.454 174.162 176.600 0.026 0.000 0.987 39 K CA -1.992 54.300 56.287 0.008 0.000 0.916 39 K CB 0.876 33.379 32.500 0.005 0.000 1.039 39 K HN 0.403 nan 8.250 nan 0.000 0.455 40 P HA -0.029 nan 4.420 nan 0.000 0.263 40 P C 0.517 177.832 177.300 0.026 0.000 1.195 40 P CA 0.762 63.885 63.100 0.038 0.000 0.762 40 P CB 0.478 32.204 31.700 0.045 0.000 0.799 41 G N 2.097 110.911 108.800 0.023 0.000 2.217 41 G HA2 -0.221 3.739 3.960 0.001 0.000 0.246 41 G HA3 -0.221 3.739 3.960 0.001 0.000 0.246 41 G C 0.020 174.925 174.900 0.008 0.000 0.990 41 G CA -0.260 44.848 45.100 0.014 0.000 0.627 41 G HN 0.575 nan 8.290 nan 0.000 0.522 42 Q N 0.397 120.203 119.800 0.009 0.000 2.297 42 Q HA 0.666 5.007 4.340 0.001 0.000 0.268 42 Q C -0.169 175.831 176.000 0.000 0.000 1.045 42 Q CA -0.472 55.334 55.803 0.004 0.000 0.861 42 Q CB 1.722 30.464 28.738 0.007 0.000 1.344 42 Q HN 0.251 nan 8.270 nan 0.000 0.452 43 S N 1.919 117.614 115.700 -0.008 0.000 2.592 43 S HA 0.275 4.746 4.470 0.001 0.000 0.271 43 S C -2.243 172.351 174.600 -0.010 0.000 1.326 43 S CA -0.992 57.196 58.200 -0.021 0.000 1.024 43 S CB 0.008 63.189 63.200 -0.032 0.000 0.921 43 S HN 0.373 nan 8.310 nan 0.000 0.527 44 P HA 0.116 nan 4.420 nan 0.000 0.268 44 P C -0.795 176.519 177.300 0.022 0.000 1.205 44 P CA -0.119 62.996 63.100 0.025 0.000 0.771 44 P CB 0.287 31.938 31.700 -0.081 0.000 0.858 45 Q N 2.679 122.533 119.800 0.089 0.000 2.330 45 Q HA 0.395 4.736 4.340 0.001 0.000 0.269 45 Q C -1.260 174.820 176.000 0.134 0.000 1.022 45 Q CA -1.078 54.763 55.803 0.063 0.000 0.796 45 Q CB 1.139 29.893 28.738 0.026 0.000 1.271 45 Q HN 0.260 nan 8.270 nan 0.000 0.450 46 L N 4.853 126.140 121.223 0.108 0.000 2.410 46 L HA 0.106 4.447 4.340 0.001 0.000 0.273 46 L C -0.202 176.751 176.870 0.139 0.000 1.152 46 L CA 0.736 55.685 54.840 0.182 0.000 0.855 46 L CB 0.551 42.677 42.059 0.112 0.000 1.129 46 L HN 0.942 nan 8.230 nan 0.000 0.463 47 L N 4.991 126.331 121.223 0.195 0.000 2.356 47 L HA 0.337 4.677 4.340 0.001 0.000 0.193 47 L C 0.195 177.160 176.870 0.158 0.000 1.087 47 L CA 0.266 55.142 54.840 0.059 0.000 0.817 47 L CB 0.086 42.114 42.059 -0.053 0.000 1.035 47 L HN 0.454 nan 8.230 nan 0.000 0.482 48 I N -0.973 119.784 120.570 0.312 0.000 2.722 48 I HA 0.275 4.445 4.170 0.001 0.000 0.295 48 I C -1.400 174.966 176.117 0.416 0.000 1.161 48 I CA -0.875 60.608 61.300 0.306 0.000 1.032 48 I CB 2.519 40.693 38.000 0.291 0.000 1.244 48 I HN -0.026 nan 8.210 nan 0.000 0.421 49 Y N 1.809 122.221 120.300 0.187 0.000 2.605 49 Y HA 0.517 5.067 4.550 0.001 0.000 0.343 49 Y C -0.080 175.868 175.900 0.079 0.000 1.036 49 Y CA -1.507 56.689 58.100 0.160 0.000 1.065 49 Y CB 0.909 39.419 38.460 0.083 0.000 1.288 49 Y HN 0.645 nan 8.280 nan 0.000 0.481 50 Q N 2.951 122.774 119.800 0.040 0.000 2.434 50 Q HA -0.365 3.975 4.340 0.001 0.000 0.299 50 Q C 0.736 176.625 176.000 -0.187 0.000 1.286 50 Q CA 1.091 56.790 55.803 -0.174 0.000 0.872 50 Q CB -1.049 27.557 28.738 -0.221 0.000 1.193 50 Q HN 1.027 nan 8.270 nan 0.000 0.466 51 M N -2.546 117.000 119.600 -0.090 0.000 2.863 51 M HA -0.398 4.083 4.480 0.001 0.000 0.167 51 M C 0.581 176.914 176.300 0.055 0.000 0.668 51 M CA 2.448 57.733 55.300 -0.024 0.000 0.639 51 M CB -1.406 31.173 32.600 -0.036 0.000 2.320 51 M HN 0.627 nan 8.290 nan 0.000 0.268 52 S N -1.296 114.381 115.700 -0.039 0.000 2.817 52 S HA 0.341 4.812 4.470 0.001 0.000 0.262 52 S C -0.052 174.491 174.600 -0.096 0.000 1.051 52 S CA -0.486 57.700 58.200 -0.022 0.000 1.185 52 S CB 0.076 63.270 63.200 -0.011 0.000 1.152 52 S HN 0.594 nan 8.310 nan 0.000 0.653 53 N N 2.591 121.129 118.700 -0.271 0.000 2.422 53 N HA 0.337 5.077 4.740 0.001 0.000 0.264 53 N C -0.688 174.676 175.510 -0.244 0.000 1.063 53 N CA -0.140 52.684 53.050 -0.376 0.000 0.959 53 N CB 1.209 39.160 38.487 -0.893 0.000 1.087 53 N HN 0.371 nan 8.380 nan 0.000 0.483 54 L N 1.965 123.168 121.223 -0.035 0.000 2.453 54 L HA 0.120 4.461 4.340 0.001 0.000 0.272 54 L C 1.189 178.182 176.870 0.205 0.000 1.182 54 L CA -0.245 54.646 54.840 0.085 0.000 0.858 54 L CB 0.382 42.494 42.059 0.089 0.000 1.120 54 L HN 0.491 nan 8.230 nan 0.000 0.474 55 A N 2.582 125.550 122.820 0.247 0.000 2.296 55 A HA 0.433 4.754 4.320 0.001 0.000 0.264 55 A C 0.352 178.011 177.584 0.125 0.000 1.097 55 A CA -0.418 51.760 52.037 0.236 0.000 0.811 55 A CB 0.337 19.443 19.000 0.177 0.000 1.072 55 A HN 0.774 nan 8.150 nan 0.000 0.495 56 S N -0.535 115.213 115.700 0.080 0.000 2.552 56 S HA 0.402 4.872 4.470 0.001 0.000 0.289 56 S C 1.196 175.820 174.600 0.040 0.000 1.304 56 S CA 0.179 58.408 58.200 0.049 0.000 1.063 56 S CB 0.371 63.584 63.200 0.022 0.000 0.848 56 S HN 2.542 nan 8.310 nan 0.000 0.499 57 G N 1.023 109.848 108.800 0.042 0.000 2.205 57 G HA2 -0.248 3.712 3.960 0.001 0.000 0.261 57 G HA3 -0.248 3.712 3.960 0.001 0.000 0.261 57 G C 0.032 174.962 174.900 0.051 0.000 0.980 57 G CA 0.014 45.138 45.100 0.039 0.000 0.632 57 G HN 1.216 nan 8.290 nan 0.000 0.533 58 V N 3.522 123.470 119.914 0.057 0.000 2.383 58 V HA 0.490 4.610 4.120 0.001 0.000 0.275 58 V C -1.020 175.155 176.094 0.135 0.000 1.036 58 V CA -1.363 60.974 62.300 0.062 0.000 0.889 58 V CB 1.354 33.181 31.823 0.008 0.000 0.985 58 V HN 0.268 nan 8.190 nan 0.000 0.459 59 P HA 0.163 nan 4.420 nan 0.000 0.272 59 P C -0.061 177.377 177.300 0.229 0.000 1.230 59 P CA -0.257 62.963 63.100 0.200 0.000 0.788 59 P CB 0.752 32.574 31.700 0.205 0.000 0.949 60 D N 0.795 121.269 120.400 0.122 0.000 2.352 60 D HA -0.073 4.568 4.640 0.001 0.000 0.232 60 D C 1.195 177.514 176.300 0.031 0.000 1.055 60 D CA 0.387 54.440 54.000 0.088 0.000 0.891 60 D CB -0.371 40.459 40.800 0.050 0.000 0.897 60 D HN 0.276 nan 8.370 nan 0.000 0.529 61 R N -0.637 119.854 120.500 -0.014 0.000 2.193 61 R HA 0.014 4.354 4.340 0.001 0.000 0.229 61 R C 0.012 176.109 176.300 -0.338 0.000 1.110 61 R CA 0.466 56.449 56.100 -0.195 0.000 0.988 61 R CB -0.239 29.873 30.300 -0.312 0.000 0.871 61 R HN 0.202 nan 8.270 nan 0.000 0.458 62 F N 0.634 120.560 119.950 -0.039 0.000 2.404 62 F HA 0.185 4.712 4.527 0.001 0.000 0.345 62 F C 0.646 176.401 175.800 -0.074 0.000 1.110 62 F CA -0.402 57.556 58.000 -0.070 0.000 1.130 62 F CB 1.488 40.469 39.000 -0.031 0.000 1.129 62 F HN -0.121 nan 8.300 nan 0.000 0.500 63 S N 1.086 116.804 115.700 0.030 0.000 2.607 63 S HA 0.804 5.274 4.470 0.001 0.000 0.273 63 S C -0.983 173.582 174.600 -0.059 0.000 1.148 63 S CA -0.871 57.327 58.200 -0.002 0.000 0.833 63 S CB 1.889 65.076 63.200 -0.022 0.000 1.130 63 S HN 0.594 nan 8.310 nan 0.000 0.470 64 S N 0.526 116.219 115.700 -0.012 0.000 2.548 64 S HA 0.841 5.311 4.470 0.001 0.000 0.276 64 S C -0.917 173.744 174.600 0.101 0.000 1.129 64 S CA -0.083 58.133 58.200 0.026 0.000 0.931 64 S CB 1.220 64.489 63.200 0.115 0.000 1.068 64 S HN 1.733 nan 8.310 nan 0.000 0.480 65 S N 2.503 118.293 115.700 0.151 0.000 2.661 65 S HA 1.047 5.518 4.470 0.001 0.000 0.285 65 S C 0.115 174.874 174.600 0.265 0.000 1.138 65 S CA -0.198 58.097 58.200 0.157 0.000 0.855 65 S CB 1.115 64.364 63.200 0.081 0.000 1.136 65 S HN 2.032 nan 8.310 nan 0.000 0.484 66 G N -0.016 108.914 108.800 0.216 0.000 2.362 66 G HA2 0.493 4.453 3.960 0.001 0.000 0.288 66 G HA3 0.493 4.453 3.960 0.001 0.000 0.288 66 G C -1.001 173.963 174.900 0.108 0.000 1.305 66 G CA -0.060 45.129 45.100 0.149 0.000 0.910 66 G HN 2.200 nan 8.290 nan 0.000 0.518 67 S N -1.501 114.138 115.700 -0.102 0.000 2.548 67 S HA 0.805 5.275 4.470 0.001 0.000 0.278 67 S C 0.858 175.362 174.600 -0.159 0.000 1.150 67 S CA 0.784 58.980 58.200 -0.006 0.000 0.907 67 S CB 1.344 64.545 63.200 0.001 0.000 1.108 67 S HN 2.990 nan 8.310 nan 0.000 0.459 68 G N 2.729 111.563 108.800 0.057 0.000 4.026 68 G HA2 -0.376 3.584 3.960 0.001 0.000 0.309 68 G HA3 -0.376 3.584 3.960 0.001 0.000 0.309 68 G C 0.924 175.852 174.900 0.046 0.000 1.411 68 G CA 1.394 46.523 45.100 0.049 0.000 1.037 68 G HN 2.251 nan 8.290 nan 0.000 0.687 69 T N -2.238 112.176 114.554 -0.232 0.000 3.040 69 T HA 0.443 4.794 4.350 0.001 0.000 0.266 69 T C 0.043 174.420 174.700 -0.539 0.000 1.005 69 T CA 0.957 62.929 62.100 -0.213 0.000 0.906 69 T CB 0.733 69.552 68.868 -0.082 0.000 1.082 69 T HN 0.513 nan 8.240 nan 0.000 0.531 70 D N 0.829 120.644 120.400 -0.975 0.000 2.593 70 D HA 0.539 5.179 4.640 0.001 0.000 0.251 70 D C -1.457 174.291 176.300 -0.921 0.000 1.140 70 D CA -0.281 53.303 54.000 -0.693 0.000 0.855 70 D CB 1.878 42.491 40.800 -0.311 0.000 1.267 70 D HN 0.196 nan 8.370 nan 0.000 0.532 71 F N -0.041 119.972 119.950 0.105 0.000 2.613 71 F HA 0.492 5.020 4.527 0.001 0.000 0.314 71 F C 0.241 176.197 175.800 0.258 0.000 1.075 71 F CA -0.650 57.462 58.000 0.187 0.000 0.945 71 F CB 2.300 41.443 39.000 0.237 0.000 1.310 71 F HN -0.076 nan 8.300 nan 0.000 0.467 72 T N 2.417 117.235 114.554 0.439 0.000 2.971 72 T HA 0.478 4.828 4.350 0.001 0.000 0.304 72 T C -1.571 173.127 174.700 -0.003 0.000 1.038 72 T CA -0.441 61.791 62.100 0.221 0.000 1.007 72 T CB 1.791 70.707 68.868 0.081 0.000 1.055 72 T HN 0.493 nan 8.240 nan 0.000 0.451 73 L N 3.575 124.535 121.223 -0.438 0.000 2.292 73 L HA 0.641 4.982 4.340 0.001 0.000 0.284 73 L C -0.322 176.297 176.870 -0.418 0.000 1.065 73 L CA -0.106 54.247 54.840 -0.811 0.000 0.806 73 L CB 0.400 41.514 42.059 -1.576 0.000 1.175 73 L HN 0.442 nan 8.230 nan 0.000 0.431 74 R N 6.074 126.395 120.500 -0.299 0.000 2.562 74 R HA 0.585 4.926 4.340 0.001 0.000 0.298 74 R C -1.232 174.901 176.300 -0.277 0.000 0.961 74 R CA -0.585 55.374 56.100 -0.235 0.000 0.881 74 R CB 1.700 31.906 30.300 -0.156 0.000 1.159 74 R HN 0.672 nan 8.270 nan 0.000 0.450 75 I N 1.111 121.482 120.570 -0.332 0.000 2.411 75 I HA 0.162 4.333 4.170 0.001 0.000 0.284 75 I C 0.469 176.372 176.117 -0.357 0.000 1.012 75 I CA -0.549 60.458 61.300 -0.489 0.000 1.119 75 I CB 1.929 39.603 38.000 -0.543 0.000 1.261 75 I HN 0.384 nan 8.210 nan 0.000 0.448 76 S N 6.109 121.605 115.700 -0.340 0.000 2.584 76 S HA 0.371 4.842 4.470 0.001 0.000 0.273 76 S C 0.700 175.175 174.600 -0.209 0.000 1.311 76 S CA -0.266 57.801 58.200 -0.222 0.000 1.034 76 S CB 0.434 63.532 63.200 -0.171 0.000 0.939 76 S HN 0.717 nan 8.310 nan 0.000 0.513 77 R N 0.990 121.404 120.500 -0.142 0.000 3.264 77 R HA -0.114 4.226 4.340 0.001 0.000 0.251 77 R C -0.412 175.819 176.300 -0.116 0.000 0.971 77 R CA 0.312 56.346 56.100 -0.110 0.000 0.658 77 R CB -2.634 27.611 30.300 -0.091 0.000 1.095 77 R HN 0.501 nan 8.270 nan 0.000 0.443 78 V N 1.334 121.176 119.914 -0.120 0.000 2.720 78 V HA -0.101 4.019 4.120 0.001 0.000 0.307 78 V C 1.239 177.295 176.094 -0.063 0.000 1.071 78 V CA 1.045 63.282 62.300 -0.106 0.000 1.199 78 V CB 0.709 32.474 31.823 -0.097 0.000 0.900 78 V HN 0.284 nan 8.190 nan 0.000 0.494 79 E N 2.475 122.652 120.200 -0.039 0.000 2.263 79 E HA 0.595 4.945 4.350 0.001 0.000 0.264 79 E C 0.877 177.478 176.600 0.001 0.000 0.923 79 E CA -0.307 56.084 56.400 -0.016 0.000 0.802 79 E CB 1.717 31.417 29.700 -0.001 0.000 1.228 79 E HN 0.630 nan 8.360 nan 0.000 0.417 80 A N 1.558 124.374 122.820 -0.007 0.000 1.978 80 A HA -0.217 4.104 4.320 0.001 0.000 0.220 80 A C 1.610 179.203 177.584 0.015 0.000 1.170 80 A CA 1.470 53.502 52.037 -0.008 0.000 0.636 80 A CB -0.320 18.664 19.000 -0.026 0.000 0.810 80 A HN 0.599 nan 8.150 nan 0.000 0.448 81 E N 0.069 120.285 120.200 0.028 0.000 2.418 81 E HA -0.117 4.234 4.350 0.001 0.000 0.197 81 E C 0.561 177.217 176.600 0.093 0.000 1.026 81 E CA 0.636 57.065 56.400 0.048 0.000 0.862 81 E CB -0.220 29.507 29.700 0.045 0.000 0.799 81 E HN 0.554 nan 8.360 nan 0.000 0.518 82 D N 0.814 121.285 120.400 0.118 0.000 2.378 82 D HA -0.072 4.569 4.640 0.001 0.000 0.222 82 D C 0.876 177.330 176.300 0.255 0.000 0.980 82 D CA 0.232 54.362 54.000 0.216 0.000 0.907 82 D CB -0.128 40.775 40.800 0.171 0.000 0.899 82 D HN 0.065 nan 8.370 nan 0.000 0.527 83 V N -1.411 118.596 119.914 0.154 0.000 2.694 83 V HA 0.546 4.666 4.120 0.001 0.000 0.306 83 V C 0.778 176.952 176.094 0.133 0.000 1.054 83 V CA 0.254 62.644 62.300 0.150 0.000 1.161 83 V CB 0.650 32.519 31.823 0.077 0.000 0.916 83 V HN 0.225 nan 8.190 nan 0.000 0.490 84 G N 2.698 111.584 108.800 0.143 0.000 2.333 84 G HA2 0.440 4.400 3.960 0.001 0.000 0.288 84 G HA3 0.440 4.400 3.960 0.001 0.000 0.288 84 G C -1.418 173.473 174.900 -0.015 0.000 1.286 84 G CA -0.216 44.890 45.100 0.010 0.000 0.865 84 G HN 1.267 nan 8.290 nan 0.000 0.506 85 V N 0.560 120.383 119.914 -0.151 0.000 2.417 85 V HA 0.564 4.684 4.120 0.001 0.000 0.291 85 V C -1.177 174.693 176.094 -0.374 0.000 1.024 85 V CA -0.636 61.548 62.300 -0.194 0.000 0.861 85 V CB 1.115 32.819 31.823 -0.198 0.000 0.985 85 V HN 0.572 nan 8.190 nan 0.000 0.436 86 Y N 4.183 124.359 120.300 -0.206 0.000 2.335 86 Y HA 0.586 5.136 4.550 0.001 0.000 0.339 86 Y C -0.375 175.394 175.900 -0.218 0.000 0.987 86 Y CA -0.468 57.585 58.100 -0.077 0.000 1.140 86 Y CB 1.145 39.616 38.460 0.018 0.000 1.173 86 Y HN 0.537 nan 8.280 nan 0.000 0.486 87 Y N 2.260 122.483 120.300 -0.128 0.000 2.377 87 Y HA 0.489 5.039 4.550 0.001 0.000 0.339 87 Y C 0.362 176.057 175.900 -0.342 0.000 1.011 87 Y CA -1.261 56.613 58.100 -0.376 0.000 1.093 87 Y CB 1.132 38.960 38.460 -1.055 0.000 1.201 87 Y HN 0.703 nan 8.280 nan 0.000 0.455 88 c N 1.042 119.452 118.600 -0.318 0.000 2.351 88 c HA 1.023 5.593 4.570 0.001 0.000 0.359 88 c C 0.079 173.860 174.090 -0.514 0.000 1.193 88 c CA -0.587 55.236 56.329 -0.842 0.000 2.270 88 c CB 0.336 42.100 42.510 -1.243 0.000 2.369 88 c HN 1.051 nan 8.230 nan 0.000 0.553 89 A N 1.831 124.208 122.820 -0.738 0.000 2.586 89 A HA 0.789 5.110 4.320 0.001 0.000 0.290 89 A C -1.441 175.744 177.584 -0.664 0.000 1.086 89 A CA -0.577 51.071 52.037 -0.648 0.000 0.665 89 A CB 1.280 19.901 19.000 -0.632 0.000 1.279 89 A HN 1.238 nan 8.150 nan 0.000 0.423 90 Q N 0.222 119.805 119.800 -0.362 0.000 2.365 90 Q HA 0.649 4.989 4.340 0.001 0.000 0.269 90 Q C -0.695 175.356 176.000 0.085 0.000 1.061 90 Q CA -0.503 55.229 55.803 -0.119 0.000 0.816 90 Q CB 1.395 30.064 28.738 -0.116 0.000 1.325 90 Q HN 0.616 nan 8.270 nan 0.000 0.446 91 N N 2.635 121.458 118.700 0.204 0.000 2.497 91 N HA 0.087 4.828 4.740 0.001 0.000 0.284 91 N C -0.507 175.011 175.510 0.013 0.000 1.459 91 N CA -0.305 52.823 53.050 0.131 0.000 0.899 91 N CB 0.336 38.906 38.487 0.137 0.000 1.316 91 N HN 0.630 nan 8.380 nan 0.000 0.500 92 L N 0.309 121.535 121.223 0.004 0.000 2.127 92 L HA 0.341 4.682 4.340 0.001 0.000 0.203 92 L C -0.055 176.739 176.870 -0.127 0.000 1.080 92 L CA 1.599 56.386 54.840 -0.089 0.000 0.768 92 L CB 0.092 42.163 42.059 0.021 0.000 0.924 92 L HN 0.172 nan 8.230 nan 0.000 0.444 93 E N -0.841 119.311 120.200 -0.080 0.000 2.383 93 E HA 0.381 4.731 4.350 0.001 0.000 0.275 93 E C -1.364 175.194 176.600 -0.069 0.000 0.918 93 E CA -0.777 55.579 56.400 -0.073 0.000 0.764 93 E CB 1.956 31.625 29.700 -0.051 0.000 1.252 93 E HN -0.004 nan 8.360 nan 0.000 0.449 94 L N 2.734 123.921 121.223 -0.060 0.000 2.417 94 L HA 0.333 4.674 4.340 0.001 0.000 0.268 94 L C -1.760 175.085 176.870 -0.043 0.000 1.158 94 L CA -1.666 53.144 54.840 -0.050 0.000 0.819 94 L CB -0.133 41.903 42.059 -0.039 0.000 1.112 94 L HN 0.325 nan 8.230 nan 0.000 0.458 95 P HA 0.221 nan 4.420 nan 0.000 0.275 95 P C -2.645 174.605 177.300 -0.084 0.000 1.228 95 P CA -1.468 61.608 63.100 -0.040 0.000 0.786 95 P CB -0.100 31.588 31.700 -0.019 0.000 0.927 96 P HA 0.090 nan 4.420 nan 0.000 0.268 96 P C -0.156 176.883 177.300 -0.436 0.000 1.204 96 P CA 0.405 63.355 63.100 -0.249 0.000 0.768 96 P CB 0.144 31.745 31.700 -0.165 0.000 0.842 97 T N -0.132 114.037 114.554 -0.641 0.000 2.906 97 T HA 0.806 5.156 4.350 0.001 0.000 0.295 97 T C -0.972 173.212 174.700 -0.861 0.000 1.075 97 T CA -0.669 61.072 62.100 -0.598 0.000 1.005 97 T CB 1.007 69.744 68.868 -0.218 0.000 1.136 97 T HN 0.111 nan 8.240 nan 0.000 0.498 98 F N -0.309 119.645 119.950 0.005 0.000 2.591 98 F HA 0.676 5.204 4.527 0.001 0.000 0.309 98 F C 0.897 176.708 175.800 0.019 0.000 1.098 98 F CA -1.009 56.998 58.000 0.011 0.000 0.937 98 F CB 1.835 40.879 39.000 0.072 0.000 1.250 98 F HN 1.036 nan 8.300 nan 0.000 0.447 99 G N 0.230 109.123 108.800 0.154 0.000 2.667 99 G HA2 0.371 4.332 3.960 0.001 0.000 0.250 99 G HA3 0.371 4.332 3.960 0.001 0.000 0.250 99 G C 0.939 175.972 174.900 0.221 0.000 1.212 99 G CA -0.138 45.029 45.100 0.113 0.000 0.874 99 G HN 1.011 nan 8.290 nan 0.000 0.561 100 G N -1.142 107.725 108.800 0.113 0.000 2.744 100 G HA2 0.481 4.442 3.960 0.001 0.000 0.211 100 G HA3 0.481 4.442 3.960 0.001 0.000 0.211 100 G C 0.978 175.870 174.900 -0.015 0.000 1.143 100 G CA 0.882 46.046 45.100 0.106 0.000 0.788 100 G HN 1.982 nan 8.290 nan 0.000 0.534 101 G N -1.453 107.194 108.800 -0.255 0.000 2.785 101 G HA2 0.101 4.062 3.960 0.001 0.000 0.686 101 G HA3 0.101 4.062 3.960 0.001 0.000 0.686 101 G C -0.525 174.124 174.900 -0.418 0.000 1.155 101 G CA -0.369 44.230 45.100 -0.835 0.000 0.760 101 G HN 0.577 nan 8.290 nan 0.000 0.624 102 T N 2.365 116.730 114.554 -0.316 0.000 2.786 102 T HA 0.494 4.845 4.350 0.001 0.000 0.283 102 T C 0.382 175.024 174.700 -0.096 0.000 0.992 102 T CA -0.579 61.425 62.100 -0.161 0.000 0.954 102 T CB 1.570 70.429 68.868 -0.016 0.000 0.934 102 T HN 0.705 nan 8.240 nan 0.000 0.440 103 K N 3.310 123.615 120.400 -0.158 0.000 2.349 103 K HA 0.322 4.642 4.320 0.001 0.000 0.288 103 K C -0.291 176.395 176.600 0.143 0.000 1.058 103 K CA -0.741 55.540 56.287 -0.010 0.000 0.953 103 K CB 0.332 32.797 32.500 -0.060 0.000 0.997 103 K HN 0.357 nan 8.250 nan 0.000 0.477 104 L N 4.954 126.308 121.223 0.219 0.000 2.361 104 L HA 0.140 4.480 4.340 0.001 0.000 0.278 104 L C -0.701 176.286 176.870 0.194 0.000 1.113 104 L CA 0.626 55.576 54.840 0.185 0.000 0.849 104 L CB 0.579 42.763 42.059 0.209 0.000 1.155 104 L HN 0.629 nan 8.230 nan 0.000 0.452 105 E N 5.938 126.250 120.200 0.186 0.000 2.191 105 E HA 0.390 4.740 4.350 0.001 0.000 0.278 105 E C -0.865 175.829 176.600 0.156 0.000 0.972 105 E CA -0.818 55.708 56.400 0.211 0.000 0.804 105 E CB 1.875 31.712 29.700 0.230 0.000 1.110 105 E HN 0.410 nan 8.360 nan 0.000 0.394 106 I N 2.674 123.338 120.570 0.156 0.000 2.359 106 I HA 0.195 4.365 4.170 0.001 0.000 0.294 106 I C 0.296 176.477 176.117 0.107 0.000 0.987 106 I CA -0.741 60.611 61.300 0.088 0.000 1.225 106 I CB 1.156 39.173 38.000 0.029 0.000 1.366 106 I HN 0.435 nan 8.210 nan 0.000 0.466 107 K N 7.208 127.640 120.400 0.054 0.000 2.322 107 K HA 0.435 4.756 4.320 0.001 0.000 0.283 107 K C -0.191 176.303 176.600 -0.177 0.000 1.042 107 K CA -0.239 56.060 56.287 0.020 0.000 0.958 107 K CB 0.932 33.456 32.500 0.040 0.000 0.984 107 K HN 0.795 nan 8.250 nan 0.000 0.473 108 R N 1.787 122.007 120.500 -0.467 0.000 2.810 108 R HA 0.627 4.968 4.340 0.001 0.000 0.266 108 R C -1.397 174.656 176.300 -0.412 0.000 1.061 108 R CA -1.098 54.719 56.100 -0.472 0.000 0.943 108 R CB 0.581 30.556 30.300 -0.541 0.000 1.237 108 R HN 0.457 nan 8.270 nan 0.000 0.459 109 A N 0.888 123.578 122.820 -0.215 0.000 2.407 109 A HA 0.252 4.573 4.320 0.001 0.000 0.248 109 A C -0.638 176.987 177.584 0.069 0.000 1.082 109 A CA -0.285 51.726 52.037 -0.043 0.000 0.785 109 A CB -0.089 18.902 19.000 -0.014 0.000 1.020 109 A HN 0.650 nan 8.150 nan 0.000 0.489 110 D N 0.404 120.932 120.400 0.213 0.000 2.443 110 D HA 0.440 5.081 4.640 0.001 0.000 0.239 110 D C 0.098 176.558 176.300 0.266 0.000 1.136 110 D CA 1.509 55.711 54.000 0.338 0.000 0.879 110 D CB 0.892 41.834 40.800 0.236 0.000 1.195 110 D HN 0.764 nan 8.370 nan 0.000 0.443 111 A N 1.051 124.081 122.820 0.351 0.000 2.459 111 A HA 0.677 4.998 4.320 0.001 0.000 0.296 111 A C -0.474 177.265 177.584 0.259 0.000 1.039 111 A CA -0.680 51.507 52.037 0.251 0.000 0.698 111 A CB 1.413 20.537 19.000 0.206 0.000 1.261 111 A HN 0.548 nan 8.150 nan 0.000 0.405 112 A N 3.694 126.616 122.820 0.170 0.000 2.407 112 A HA 0.719 5.040 4.320 0.001 0.000 0.248 112 A C -2.193 175.419 177.584 0.048 0.000 1.082 112 A CA -1.246 50.843 52.037 0.088 0.000 0.785 112 A CB -0.354 18.698 19.000 0.087 0.000 1.020 112 A HN 0.607 nan 8.150 nan 0.000 0.489 113 P HA 0.163 nan 4.420 nan 0.000 0.271 113 P C -0.445 176.896 177.300 0.068 0.000 1.218 113 P CA 0.084 63.225 63.100 0.070 0.000 0.780 113 P CB 0.456 32.109 31.700 -0.078 0.000 0.901 114 T N 1.936 116.556 114.554 0.109 0.000 2.749 114 T HA 0.283 4.634 4.350 0.001 0.000 0.295 114 T C 0.161 174.923 174.700 0.103 0.000 0.936 114 T CA -0.240 61.913 62.100 0.088 0.000 1.060 114 T CB 0.185 69.106 68.868 0.089 0.000 0.904 114 T HN 0.096 nan 8.240 nan 0.000 0.500 115 V N 3.783 123.734 119.914 0.062 0.000 2.398 115 V HA 0.540 4.660 4.120 0.001 0.000 0.286 115 V C 0.009 176.128 176.094 0.042 0.000 1.026 115 V CA -0.675 61.657 62.300 0.054 0.000 0.868 115 V CB 1.709 33.524 31.823 -0.013 0.000 0.982 115 V HN 0.932 nan 8.190 nan 0.000 0.443 116 S N 5.316 121.065 115.700 0.081 0.000 2.532 116 S HA 0.680 5.151 4.470 0.001 0.000 0.299 116 S C -0.607 173.912 174.600 -0.135 0.000 1.105 116 S CA -0.410 57.768 58.200 -0.036 0.000 1.018 116 S CB 1.902 65.167 63.200 0.108 0.000 1.021 116 S HN 0.673 nan 8.310 nan 0.000 0.483 117 I N 2.858 123.237 120.570 -0.319 0.000 2.493 117 I HA 0.657 4.827 4.170 0.001 0.000 0.298 117 I C -1.838 173.961 176.117 -0.531 0.000 0.998 117 I CA -1.102 60.085 61.300 -0.188 0.000 1.137 117 I CB 1.011 39.051 38.000 0.068 0.000 1.310 117 I HN 0.551 nan 8.210 nan 0.000 0.445 118 F N 7.034 126.976 119.950 -0.013 0.000 2.547 118 F HA 0.540 5.067 4.527 0.001 0.000 0.316 118 F C -2.229 173.440 175.800 -0.218 0.000 1.121 118 F CA -2.107 55.810 58.000 -0.138 0.000 0.911 118 F CB 1.444 40.368 39.000 -0.127 0.000 1.179 118 F HN 0.250 nan 8.300 nan 0.000 0.443 119 P HA 0.267 nan 4.420 nan 0.000 0.276 119 P C -2.692 174.479 177.300 -0.215 0.000 1.261 119 P CA -1.665 61.176 63.100 -0.432 0.000 0.800 119 P CB 0.026 31.297 31.700 -0.716 0.000 1.066 120 P HA -0.003 nan 4.420 nan 0.000 0.265 120 P C 0.179 177.367 177.300 -0.186 0.000 1.187 120 P CA 0.368 63.288 63.100 -0.300 0.000 0.766 120 P CB -0.036 31.345 31.700 -0.531 0.000 0.820 121 S N 0.729 116.346 115.700 -0.137 0.000 2.576 121 S HA 0.084 4.555 4.470 0.001 0.000 0.276 121 S C 1.471 176.022 174.600 -0.081 0.000 1.339 121 S CA 0.118 58.264 58.200 -0.089 0.000 1.039 121 S CB 0.399 63.554 63.200 -0.075 0.000 0.902 121 S HN 0.498 nan 8.310 nan 0.000 0.516 122 S N 1.816 117.486 115.700 -0.050 0.000 2.383 122 S HA -0.229 4.241 4.470 0.001 0.000 0.229 122 S C 1.360 175.938 174.600 -0.036 0.000 1.030 122 S CA 1.384 59.564 58.200 -0.033 0.000 1.002 122 S CB -0.825 62.366 63.200 -0.015 0.000 0.829 122 S HN 0.827 nan 8.310 nan 0.000 0.467 123 E N 1.333 121.510 120.200 -0.039 0.000 2.085 123 E HA -0.173 4.178 4.350 0.001 0.000 0.194 123 E C 2.307 178.880 176.600 -0.045 0.000 0.994 123 E CA 1.507 57.885 56.400 -0.037 0.000 0.801 123 E CB -0.293 29.386 29.700 -0.036 0.000 0.743 123 E HN 0.747 nan 8.360 nan 0.000 0.453 124 Q N 0.188 119.950 119.800 -0.063 0.000 2.123 124 Q HA -0.098 4.242 4.340 0.001 0.000 0.199 124 Q C 2.134 178.090 176.000 -0.072 0.000 0.966 124 Q CA 0.771 56.529 55.803 -0.074 0.000 0.845 124 Q CB 0.019 28.696 28.738 -0.102 0.000 0.907 124 Q HN 0.301 nan 8.270 nan 0.000 0.439 125 L N 0.628 121.804 121.223 -0.078 0.000 2.079 125 L HA -0.194 4.146 4.340 0.001 0.000 0.210 125 L C 2.699 179.554 176.870 -0.026 0.000 1.081 125 L CA 1.703 56.508 54.840 -0.057 0.000 0.752 125 L CB -0.866 41.167 42.059 -0.043 0.000 0.896 125 L HN 0.446 nan 8.230 nan 0.000 0.433 126 T N -3.620 110.920 114.554 -0.023 0.000 2.833 126 T HA -0.169 4.182 4.350 0.001 0.000 0.269 126 T C 1.812 176.504 174.700 -0.015 0.000 1.054 126 T CA 1.310 63.402 62.100 -0.014 0.000 1.135 126 T CB -0.454 68.406 68.868 -0.014 0.000 0.869 126 T HN 0.436 nan 8.240 nan 0.000 0.466 127 S N 0.258 115.944 115.700 -0.023 0.000 2.593 127 S HA 0.454 4.924 4.470 0.001 0.000 0.217 127 S C 1.843 176.431 174.600 -0.021 0.000 0.966 127 S CA 0.366 58.553 58.200 -0.022 0.000 0.914 127 S CB -0.626 62.558 63.200 -0.027 0.000 0.776 127 S HN 1.293 nan 8.310 nan 0.000 0.523 128 G N 0.007 108.795 108.800 -0.020 0.000 2.179 128 G HA2 -0.117 3.843 3.960 0.001 0.000 0.260 128 G HA3 -0.117 3.843 3.960 0.001 0.000 0.260 128 G C 0.381 175.267 174.900 -0.024 0.000 0.977 128 G CA -0.165 44.927 45.100 -0.013 0.000 0.641 128 G HN 1.122 nan 8.290 nan 0.000 0.533 129 G N -0.797 107.975 108.800 -0.047 0.000 2.437 129 G HA2 0.794 4.754 3.960 0.001 0.000 0.319 129 G HA3 0.794 4.754 3.960 0.001 0.000 0.319 129 G C -0.115 174.714 174.900 -0.119 0.000 1.158 129 G CA 0.017 45.075 45.100 -0.069 0.000 0.899 129 G HN 1.664 nan 8.290 nan 0.000 0.502 130 A N 0.816 123.544 122.820 -0.153 0.000 2.768 130 A HA 0.633 4.953 4.320 0.001 0.000 0.299 130 A C -0.157 177.261 177.584 -0.276 0.000 1.171 130 A CA -0.460 51.400 52.037 -0.294 0.000 0.759 130 A CB 0.746 19.538 19.000 -0.346 0.000 1.267 130 A HN 0.630 nan 8.150 nan 0.000 0.421 131 S N 0.878 116.427 115.700 -0.253 0.000 2.457 131 S HA 0.528 4.999 4.470 0.001 0.000 0.289 131 S C 0.019 174.486 174.600 -0.223 0.000 1.163 131 S CA -0.444 57.626 58.200 -0.217 0.000 1.078 131 S CB 1.357 64.461 63.200 -0.161 0.000 0.987 131 S HN 0.566 nan 8.310 nan 0.000 0.482 132 V N 4.392 124.173 119.914 -0.222 0.000 2.370 132 V HA 0.433 4.553 4.120 0.001 0.000 0.283 132 V C -0.207 175.894 176.094 0.012 0.000 1.023 132 V CA -0.615 61.635 62.300 -0.085 0.000 0.857 132 V CB 1.390 33.152 31.823 -0.102 0.000 0.985 132 V HN 0.660 nan 8.190 nan 0.000 0.443 133 V N 4.059 124.051 119.914 0.131 0.000 2.495 133 V HA 0.447 4.567 4.120 0.001 0.000 0.298 133 V C -0.276 175.915 176.094 0.161 0.000 1.031 133 V CA -0.481 61.851 62.300 0.055 0.000 0.871 133 V CB 1.830 33.520 31.823 -0.221 0.000 0.988 133 V HN 0.985 nan 8.190 nan 0.000 0.432 134 c N 6.463 125.124 118.600 0.103 0.000 2.346 134 c HA 0.715 5.285 4.570 0.001 0.000 0.326 134 c C -0.691 173.368 174.090 -0.051 0.000 1.224 134 c CA -0.713 55.635 56.329 0.032 0.000 1.408 134 c CB -0.339 42.153 42.510 -0.029 0.000 2.089 134 c HN 0.668 nan 8.230 nan 0.000 0.456 135 F N 5.792 125.875 119.950 0.221 0.000 2.408 135 F HA 0.635 5.162 4.527 0.001 0.000 0.344 135 F C 0.071 175.944 175.800 0.122 0.000 1.112 135 F CA -0.888 57.212 58.000 0.167 0.000 1.096 135 F CB 1.084 40.205 39.000 0.201 0.000 1.129 135 F HN 0.287 nan 8.300 nan 0.000 0.486 136 L N 4.740 126.165 121.223 0.337 0.000 2.337 136 L HA 0.420 4.760 4.340 0.001 0.000 0.269 136 L C -0.603 176.519 176.870 0.420 0.000 1.018 136 L CA -0.260 54.736 54.840 0.261 0.000 0.876 136 L CB 0.420 42.550 42.059 0.119 0.000 1.236 136 L HN 0.432 nan 8.230 nan 0.000 0.436 137 N N 1.787 120.680 118.700 0.322 0.000 2.370 137 N HA 0.390 5.130 4.740 0.001 0.000 0.303 137 N C -0.246 175.383 175.510 0.200 0.000 1.103 137 N CA -0.859 52.329 53.050 0.231 0.000 0.848 137 N CB 1.372 39.928 38.487 0.115 0.000 1.235 137 N HN 0.401 nan 8.380 nan 0.000 0.496 138 N N -0.385 118.346 118.700 0.052 0.000 2.727 138 N HA -0.207 4.534 4.740 0.001 0.000 0.251 138 N C -1.254 174.311 175.510 0.092 0.000 1.040 138 N CA 0.570 53.624 53.050 0.007 0.000 0.712 138 N CB -1.580 36.924 38.487 0.028 0.000 0.912 138 N HN 0.472 nan 8.380 nan 0.000 0.545 139 F N -1.787 118.227 119.950 0.107 0.000 2.497 139 F HA 0.833 5.360 4.527 0.001 0.000 0.331 139 F C -0.178 175.807 175.800 0.307 0.000 1.060 139 F CA -1.428 56.609 58.000 0.062 0.000 0.989 139 F CB 1.136 39.993 39.000 -0.238 0.000 1.245 139 F HN 0.023 nan 8.300 nan 0.000 0.486 140 Y N 2.280 122.849 120.300 0.448 0.000 2.436 140 Y HA 0.462 5.013 4.550 0.001 0.000 0.327 140 Y C -2.927 173.265 175.900 0.487 0.000 1.138 140 Y CA -2.193 56.176 58.100 0.449 0.000 1.042 140 Y CB 2.296 40.915 38.460 0.265 0.000 1.302 140 Y HN 0.525 nan 8.280 nan 0.000 0.439 141 P HA 0.153 nan 4.420 nan 0.000 0.289 141 P C -0.314 176.900 177.300 -0.144 0.000 1.299 141 P CA -0.142 62.513 63.100 -0.741 0.000 0.766 141 P CB 1.016 32.348 31.700 -0.614 0.000 1.226 142 K N -1.073 119.028 120.400 -0.497 0.000 2.288 142 K HA 0.006 4.327 4.320 0.001 0.000 0.201 142 K C -0.100 176.456 176.600 -0.074 0.000 1.048 142 K CA 0.787 56.729 56.287 -0.575 0.000 0.956 142 K CB -0.474 31.328 32.500 -1.164 0.000 0.746 142 K HN 0.215 nan 8.250 nan 0.000 0.461 143 D N 1.567 121.898 120.400 -0.114 0.000 2.390 143 D HA 0.259 4.899 4.640 0.001 0.000 0.249 143 D C -0.519 175.795 176.300 0.024 0.000 1.144 143 D CA 0.248 54.200 54.000 -0.081 0.000 0.880 143 D CB 1.291 42.002 40.800 -0.149 0.000 1.182 143 D HN 0.235 nan 8.370 nan 0.000 0.451 144 I N 1.664 122.244 120.570 0.017 0.000 2.842 144 I HA 0.215 4.386 4.170 0.001 0.000 0.297 144 I C -1.575 174.554 176.117 0.020 0.000 1.380 144 I CA -0.643 60.645 61.300 -0.020 0.000 1.018 144 I CB 2.008 39.837 38.000 -0.286 0.000 1.311 144 I HN 0.123 nan 8.210 nan 0.000 0.439 145 N N 4.329 123.026 118.700 -0.005 0.000 2.284 145 N HA 0.676 5.416 4.740 0.001 0.000 0.300 145 N C -1.726 173.780 175.510 -0.005 0.000 1.047 145 N CA -0.467 52.598 53.050 0.025 0.000 0.821 145 N CB 2.851 41.343 38.487 0.008 0.000 1.337 145 N HN 0.262 nan 8.380 nan 0.000 0.482 146 V N 2.092 122.020 119.914 0.024 0.000 2.540 146 V HA 0.516 4.636 4.120 0.001 0.000 0.302 146 V C -1.175 174.899 176.094 -0.032 0.000 1.035 146 V CA -0.398 61.873 62.300 -0.049 0.000 0.873 146 V CB 1.163 32.955 31.823 -0.053 0.000 0.992 146 V HN 0.556 nan 8.190 nan 0.000 0.428 147 K N 5.174 125.506 120.400 -0.113 0.000 2.316 147 K HA 0.498 4.818 4.320 0.001 0.000 0.251 147 K C -1.803 174.708 176.600 -0.149 0.000 0.934 147 K CA -0.448 55.813 56.287 -0.043 0.000 0.802 147 K CB 2.454 34.940 32.500 -0.023 0.000 1.171 147 K HN 0.639 nan 8.250 nan 0.000 0.426 148 W N 2.122 123.424 121.300 0.004 0.000 2.573 148 W HA 0.387 5.047 4.660 0.001 0.000 0.326 148 W C -0.163 176.344 176.519 -0.020 0.000 1.049 148 W CA -0.537 56.810 57.345 0.004 0.000 1.220 148 W CB 1.455 30.929 29.460 0.024 0.000 1.373 148 W HN 0.145 nan 8.180 nan 0.000 0.507 149 K N 4.153 124.674 120.400 0.203 0.000 2.378 149 K HA 0.609 4.930 4.320 0.001 0.000 0.252 149 K C -1.050 175.557 176.600 0.012 0.000 0.931 149 K CA -0.975 55.351 56.287 0.065 0.000 0.794 149 K CB 2.447 34.938 32.500 -0.015 0.000 1.181 149 K HN 0.375 nan 8.250 nan 0.000 0.425 150 I N 2.636 123.131 120.570 -0.125 0.000 2.382 150 I HA 0.086 4.256 4.170 0.001 0.000 0.285 150 I C -0.624 175.269 176.117 -0.374 0.000 1.007 150 I CA -0.434 60.644 61.300 -0.370 0.000 1.142 150 I CB 1.315 39.024 38.000 -0.485 0.000 1.289 150 I HN 0.647 nan 8.210 nan 0.000 0.453 151 D N 5.610 125.796 120.400 -0.356 0.000 2.689 151 D HA -0.189 4.451 4.640 0.001 0.000 0.237 151 D C 1.136 177.342 176.300 -0.157 0.000 1.148 151 D CA 1.662 55.521 54.000 -0.234 0.000 0.656 151 D CB -0.868 39.809 40.800 -0.206 0.000 1.050 151 D HN 1.128 nan 8.370 nan 0.000 0.426 152 G N -1.549 107.170 108.800 -0.134 0.000 2.267 152 G HA2 -0.320 3.640 3.960 0.001 0.000 0.257 152 G HA3 -0.320 3.640 3.960 0.001 0.000 0.257 152 G C 0.441 175.297 174.900 -0.074 0.000 0.998 152 G CA 0.516 45.563 45.100 -0.089 0.000 0.620 152 G HN 0.641 nan 8.290 nan 0.000 0.529 153 S N 1.420 117.065 115.700 -0.090 0.000 2.480 153 S HA 0.506 4.976 4.470 0.001 0.000 0.286 153 S C 0.113 174.685 174.600 -0.046 0.000 1.180 153 S CA -0.655 57.505 58.200 -0.066 0.000 1.075 153 S CB 1.705 64.858 63.200 -0.079 0.000 0.996 153 S HN 0.446 nan 8.310 nan 0.000 0.487 154 E N 1.529 121.720 120.200 -0.015 0.000 2.452 154 E HA 0.023 4.374 4.350 0.001 0.000 0.261 154 E C 0.117 176.732 176.600 0.026 0.000 0.987 154 E CA 0.281 56.693 56.400 0.020 0.000 0.926 154 E CB 0.370 30.084 29.700 0.024 0.000 0.934 154 E HN 0.259 nan 8.360 nan 0.000 0.452 155 R N 2.586 123.130 120.500 0.075 0.000 2.422 155 R HA 0.058 4.399 4.340 0.001 0.000 0.307 155 R C 0.152 176.505 176.300 0.089 0.000 1.004 155 R CA -0.101 56.035 56.100 0.060 0.000 0.882 155 R CB 0.738 31.068 30.300 0.050 0.000 1.164 155 R HN 0.588 nan 8.270 nan 0.000 0.489 156 Q N 2.896 122.730 119.800 0.057 0.000 2.200 156 Q HA 0.109 4.450 4.340 0.001 0.000 0.197 156 Q C -0.034 175.985 176.000 0.031 0.000 0.953 156 Q CA 0.216 56.057 55.803 0.063 0.000 0.851 156 Q CB 0.156 28.925 28.738 0.053 0.000 0.938 156 Q HN 0.570 nan 8.270 nan 0.000 0.488 157 N N 0.133 118.841 118.700 0.013 0.000 2.356 157 N HA -0.007 4.733 4.740 0.001 0.000 0.252 157 N C 0.283 175.773 175.510 -0.034 0.000 1.241 157 N CA 1.821 54.870 53.050 -0.002 0.000 0.861 157 N CB 0.466 38.954 38.487 0.002 0.000 1.075 157 N HN 0.532 nan 8.380 nan 0.000 0.461 158 G N 1.241 110.019 108.800 -0.037 0.000 2.153 158 G HA2 -0.228 3.733 3.960 0.001 0.000 0.252 158 G HA3 -0.228 3.733 3.960 0.001 0.000 0.252 158 G C 0.038 174.862 174.900 -0.127 0.000 0.994 158 G CA 0.480 45.537 45.100 -0.072 0.000 0.698 158 G HN 0.698 nan 8.290 nan 0.000 0.521 159 V N 0.523 120.379 119.914 -0.096 0.000 2.509 159 V HA 0.777 4.897 4.120 0.001 0.000 0.284 159 V C 0.281 176.358 176.094 -0.028 0.000 1.047 159 V CA -0.624 61.616 62.300 -0.101 0.000 0.952 159 V CB 1.412 33.247 31.823 0.020 0.000 0.988 159 V HN 0.317 nan 8.190 nan 0.000 0.469 160 L N 6.371 127.573 121.223 -0.036 0.000 2.410 160 L HA 0.622 4.963 4.340 0.001 0.000 0.270 160 L C -0.793 176.039 176.870 -0.064 0.000 0.983 160 L CA -0.630 54.195 54.840 -0.026 0.000 0.822 160 L CB 2.256 44.294 42.059 -0.035 0.000 1.285 160 L HN 0.573 nan 8.230 nan 0.000 0.409 161 N N 1.322 119.930 118.700 -0.153 0.000 2.314 161 N HA 0.521 5.262 4.740 0.001 0.000 0.304 161 N C -1.185 173.877 175.510 -0.747 0.000 1.073 161 N CA -0.412 52.345 53.050 -0.488 0.000 0.822 161 N CB 2.376 40.484 38.487 -0.632 0.000 1.280 161 N HN 0.403 nan 8.380 nan 0.000 0.489 162 S N 1.349 116.600 115.700 -0.748 0.000 2.571 162 S HA 0.617 5.088 4.470 0.001 0.000 0.284 162 S C -1.667 172.711 174.600 -0.369 0.000 1.128 162 S CA -0.726 57.225 58.200 -0.415 0.000 0.970 162 S CB 0.656 63.799 63.200 -0.096 0.000 1.039 162 S HN 0.392 nan 8.310 nan 0.000 0.485 163 W N 3.360 124.753 121.300 0.154 0.000 2.632 163 W HA 0.333 4.994 4.660 0.001 0.000 0.328 163 W C 0.504 177.113 176.519 0.150 0.000 1.044 163 W CA -0.779 56.672 57.345 0.176 0.000 1.225 163 W CB 1.572 31.138 29.460 0.178 0.000 1.396 163 W HN 0.760 nan 8.180 nan 0.000 0.499 164 T N -0.916 113.834 114.554 0.326 0.000 2.868 164 T HA 0.159 4.510 4.350 0.001 0.000 0.292 164 T C 0.195 175.053 174.700 0.263 0.000 1.028 164 T CA -0.533 61.697 62.100 0.218 0.000 1.059 164 T CB 1.509 70.442 68.868 0.107 0.000 0.991 164 T HN 0.226 nan 8.240 nan 0.000 0.531 165 D N 0.837 121.345 120.400 0.180 0.000 2.371 165 D HA 0.088 4.729 4.640 0.001 0.000 0.242 165 D C 0.380 176.686 176.300 0.010 0.000 1.218 165 D CA -0.246 53.855 54.000 0.167 0.000 0.945 165 D CB 0.518 41.390 40.800 0.120 0.000 1.137 165 D HN 0.711 nan 8.370 nan 0.000 0.464 166 Q N 0.885 120.629 119.800 -0.095 0.000 2.300 166 Q HA -0.051 4.290 4.340 0.001 0.000 0.280 166 Q C -0.204 175.649 176.000 -0.245 0.000 1.033 166 Q CA -0.001 55.511 55.803 -0.484 0.000 0.903 166 Q CB 0.600 29.112 28.738 -0.375 0.000 1.195 166 Q HN 0.293 nan 8.270 nan 0.000 0.386 167 D N 2.393 122.627 120.400 -0.276 0.000 2.458 167 D HA -0.037 4.604 4.640 0.001 0.000 0.243 167 D C -0.023 176.216 176.300 -0.102 0.000 1.146 167 D CA 0.203 54.113 54.000 -0.149 0.000 0.877 167 D CB 1.105 41.819 40.800 -0.142 0.000 1.176 167 D HN 0.614 nan 8.370 nan 0.000 0.461 168 S N 2.949 118.615 115.700 -0.057 0.000 2.474 168 S HA -0.081 4.389 4.470 0.001 0.000 0.235 168 S C 1.463 176.044 174.600 -0.031 0.000 0.997 168 S CA 0.649 58.832 58.200 -0.028 0.000 0.949 168 S CB 0.295 63.490 63.200 -0.008 0.000 0.766 168 S HN 0.466 nan 8.310 nan 0.000 0.517 169 K N 1.157 121.531 120.400 -0.044 0.000 2.273 169 K HA 0.105 4.426 4.320 0.001 0.000 0.206 169 K C 1.136 177.705 176.600 -0.050 0.000 1.072 169 K CA 1.062 57.326 56.287 -0.039 0.000 0.953 169 K CB -0.445 32.035 32.500 -0.034 0.000 1.043 169 K HN 0.408 nan 8.250 nan 0.000 0.477 170 D N -0.313 120.047 120.400 -0.066 0.000 2.398 170 D HA 0.070 4.710 4.640 0.001 0.000 0.210 170 D C -0.198 176.039 176.300 -0.106 0.000 1.094 170 D CA 0.063 54.019 54.000 -0.074 0.000 0.839 170 D CB 0.413 41.179 40.800 -0.058 0.000 0.963 170 D HN -0.073 nan 8.370 nan 0.000 0.506 171 S N -0.840 114.785 115.700 -0.125 0.000 3.380 171 S HA -0.194 4.276 4.470 0.001 0.000 0.300 171 S C 0.666 175.157 174.600 -0.183 0.000 1.255 171 S CA 1.129 59.234 58.200 -0.159 0.000 0.963 171 S CB -2.675 60.435 63.200 -0.149 0.000 1.106 171 S HN 0.860 nan 8.310 nan 0.000 0.629 172 T N -1.331 113.116 114.554 -0.178 0.000 2.849 172 T HA 0.716 5.067 4.350 0.001 0.000 0.276 172 T C -0.237 174.197 174.700 -0.443 0.000 0.971 172 T CA -0.539 61.477 62.100 -0.141 0.000 0.949 172 T CB 0.832 69.660 68.868 -0.066 0.000 1.093 172 T HN 0.184 nan 8.240 nan 0.000 0.545 173 Y N -0.785 119.327 120.300 -0.312 0.000 2.509 173 Y HA 0.653 5.203 4.550 0.001 0.000 0.341 173 Y C 0.461 175.854 175.900 -0.844 0.000 1.038 173 Y CA -0.819 56.969 58.100 -0.520 0.000 1.089 173 Y CB 2.626 40.711 38.460 -0.624 0.000 1.241 173 Y HN 0.795 nan 8.280 nan 0.000 0.468 174 S N 2.574 118.132 115.700 -0.237 0.000 2.627 174 S HA 0.728 5.199 4.470 0.001 0.000 0.283 174 S C -1.345 173.427 174.600 0.287 0.000 1.127 174 S CA -0.938 57.264 58.200 0.005 0.000 0.863 174 S CB 2.161 65.376 63.200 0.026 0.000 1.121 174 S HN 0.656 nan 8.310 nan 0.000 0.479 175 M N 2.298 122.136 119.600 0.396 0.000 2.470 175 M HA 0.501 4.981 4.480 0.001 0.000 0.285 175 M C -1.493 174.925 176.300 0.196 0.000 1.213 175 M CA -0.417 55.020 55.300 0.228 0.000 0.901 175 M CB 2.035 34.795 32.600 0.267 0.000 1.718 175 M HN 0.800 nan 8.290 nan 0.000 0.469 176 S N 2.033 117.778 115.700 0.075 0.000 2.537 176 S HA 0.766 5.236 4.470 0.001 0.000 0.301 176 S C -0.861 173.725 174.600 -0.025 0.000 1.092 176 S CA -0.610 57.682 58.200 0.152 0.000 1.048 176 S CB 1.915 65.251 63.200 0.226 0.000 1.053 176 S HN 0.675 nan 8.310 nan 0.000 0.501 177 S N 1.388 117.124 115.700 0.059 0.000 2.594 177 S HA 0.679 5.149 4.470 0.001 0.000 0.296 177 S C -1.160 173.594 174.600 0.257 0.000 1.124 177 S CA -0.463 57.831 58.200 0.157 0.000 1.011 177 S CB 1.156 64.525 63.200 0.282 0.000 1.016 177 S HN 0.838 nan 8.310 nan 0.000 0.485 178 T N 4.865 119.475 114.554 0.095 0.000 2.812 178 T HA 0.431 4.781 4.350 0.001 0.000 0.282 178 T C -0.965 173.567 174.700 -0.280 0.000 0.990 178 T CA -0.442 61.623 62.100 -0.058 0.000 0.960 178 T CB 1.171 69.987 68.868 -0.086 0.000 0.948 178 T HN 0.530 nan 8.240 nan 0.000 0.438 179 L N 4.074 124.923 121.223 -0.624 0.000 2.255 179 L HA 0.515 4.856 4.340 0.001 0.000 0.289 179 L C -0.214 176.420 176.870 -0.393 0.000 1.046 179 L CA 0.268 54.671 54.840 -0.727 0.000 0.816 179 L CB 0.552 41.833 42.059 -1.297 0.000 1.197 179 L HN 0.588 nan 8.230 nan 0.000 0.427 180 T N 6.809 121.213 114.554 -0.251 0.000 2.756 180 T HA 0.618 4.969 4.350 0.001 0.000 0.290 180 T C -0.127 174.505 174.700 -0.113 0.000 0.985 180 T CA -0.257 61.743 62.100 -0.166 0.000 0.955 180 T CB 0.520 69.316 68.868 -0.120 0.000 0.930 180 T HN 0.441 nan 8.240 nan 0.000 0.451 181 L N 2.033 123.202 121.223 -0.090 0.000 2.256 181 L HA 0.669 5.010 4.340 0.001 0.000 0.261 181 L C 0.919 177.781 176.870 -0.012 0.000 1.022 181 L CA -1.380 53.449 54.840 -0.017 0.000 0.828 181 L CB 1.639 43.734 42.059 0.060 0.000 1.374 181 L HN 0.573 nan 8.230 nan 0.000 0.436 182 T N -3.239 111.330 114.554 0.024 0.000 2.899 182 T HA 0.137 4.488 4.350 0.001 0.000 0.295 182 T C 0.815 175.554 174.700 0.064 0.000 1.033 182 T CA -0.590 61.525 62.100 0.025 0.000 1.084 182 T CB 1.441 70.326 68.868 0.028 0.000 0.979 182 T HN 0.701 nan 8.240 nan 0.000 0.532 183 K N 1.112 121.539 120.400 0.045 0.000 2.074 183 K HA -0.234 4.087 4.320 0.001 0.000 0.209 183 K C 1.342 178.024 176.600 0.137 0.000 1.048 183 K CA 2.412 58.758 56.287 0.098 0.000 0.926 183 K CB -0.527 32.005 32.500 0.054 0.000 0.713 183 K HN 0.773 nan 8.250 nan 0.000 0.444 184 D N 0.226 120.672 120.400 0.078 0.000 2.149 184 D HA -0.197 4.444 4.640 0.001 0.000 0.198 184 D C 1.824 178.157 176.300 0.055 0.000 0.990 184 D CA 1.365 55.398 54.000 0.055 0.000 0.839 184 D CB -0.103 40.716 40.800 0.031 0.000 0.948 184 D HN 0.350 nan 8.370 nan 0.000 0.460 185 E N -0.546 119.706 120.200 0.085 0.000 2.076 185 E HA -0.161 4.189 4.350 0.001 0.000 0.190 185 E C 1.813 178.517 176.600 0.173 0.000 0.979 185 E CA 0.562 57.023 56.400 0.101 0.000 0.807 185 E CB -0.431 29.343 29.700 0.124 0.000 0.761 185 E HN 0.412 nan 8.360 nan 0.000 0.454 186 Y N 1.700 122.061 120.300 0.101 0.000 2.165 186 Y HA -0.177 4.374 4.550 0.001 0.000 0.286 186 Y C 1.608 177.621 175.900 0.188 0.000 1.155 186 Y CA 2.237 60.438 58.100 0.167 0.000 1.164 186 Y CB -0.066 38.418 38.460 0.040 0.000 0.978 186 Y HN 0.125 nan 8.280 nan 0.000 0.513 187 E N -0.281 119.944 120.200 0.043 0.000 2.418 187 E HA -0.130 4.220 4.350 0.001 0.000 0.197 187 E C 1.792 178.316 176.600 -0.126 0.000 1.026 187 E CA 0.384 56.744 56.400 -0.066 0.000 0.862 187 E CB -0.074 29.641 29.700 0.025 0.000 0.799 187 E HN 0.521 nan 8.360 nan 0.000 0.518 188 R N -0.229 120.154 120.500 -0.195 0.000 2.310 188 R HA 0.103 4.444 4.340 0.001 0.000 0.202 188 R C -0.002 175.928 176.300 -0.616 0.000 0.933 188 R CA 0.352 56.219 56.100 -0.389 0.000 1.054 188 R CB 0.225 30.239 30.300 -0.477 0.000 0.985 188 R HN 0.200 nan 8.270 nan 0.000 0.489 189 H N -2.747 116.263 119.070 -0.101 0.000 2.946 189 H HA 0.207 4.763 4.556 0.001 0.000 0.365 189 H C -0.004 175.178 175.328 -0.244 0.000 1.197 189 H CA -0.865 55.061 56.048 -0.203 0.000 1.131 189 H CB 1.766 31.337 29.762 -0.318 0.000 1.849 189 H HN -0.206 nan 8.280 nan 0.000 0.555 190 N N -0.477 118.132 118.700 -0.151 0.000 2.591 190 N HA 0.074 4.815 4.740 0.001 0.000 0.200 190 N C -0.475 174.892 175.510 -0.238 0.000 1.040 190 N CA 0.292 53.264 53.050 -0.131 0.000 0.911 190 N CB 0.769 39.211 38.487 -0.075 0.000 1.259 190 N HN 0.387 nan 8.380 nan 0.000 0.438 191 S N 0.180 115.664 115.700 -0.360 0.000 2.489 191 S HA 0.351 4.821 4.470 0.001 0.000 0.277 191 S C -1.341 172.866 174.600 -0.655 0.000 1.230 191 S CA -0.237 57.739 58.200 -0.374 0.000 1.053 191 S CB 0.403 63.462 63.200 -0.235 0.000 0.955 191 S HN 0.235 nan 8.310 nan 0.000 0.488 192 Y N 0.972 121.009 120.300 -0.439 0.000 2.361 192 Y HA 0.481 5.031 4.550 0.001 0.000 0.337 192 Y C 0.420 176.186 175.900 -0.224 0.000 0.965 192 Y CA -0.640 57.260 58.100 -0.334 0.000 1.091 192 Y CB 2.156 40.301 38.460 -0.525 0.000 1.182 192 Y HN 0.469 nan 8.280 nan 0.000 0.450 193 T N 2.418 117.034 114.554 0.104 0.000 2.921 193 T HA 0.337 4.687 4.350 0.001 0.000 0.297 193 T C -1.456 173.139 174.700 -0.175 0.000 1.013 193 T CA -0.585 61.498 62.100 -0.028 0.000 0.990 193 T CB 1.168 69.995 68.868 -0.068 0.000 1.023 193 T HN 0.736 nan 8.240 nan 0.000 0.447 194 c N 5.105 123.448 118.600 -0.429 0.000 2.322 194 c HA 0.754 5.325 4.570 0.001 0.000 0.324 194 c C -0.439 173.389 174.090 -0.438 0.000 1.284 194 c CA -0.445 55.381 56.329 -0.838 0.000 1.606 194 c CB -0.626 41.250 42.510 -1.057 0.000 2.251 194 c HN 0.998 nan 8.230 nan 0.000 0.502 195 E N 4.742 124.714 120.200 -0.380 0.000 2.266 195 E HA 0.714 5.065 4.350 0.001 0.000 0.268 195 E C -1.118 175.365 176.600 -0.194 0.000 0.879 195 E CA -0.685 55.583 56.400 -0.221 0.000 0.762 195 E CB 1.951 31.563 29.700 -0.147 0.000 1.199 195 E HN 0.780 nan 8.360 nan 0.000 0.422 196 A N 2.341 125.073 122.820 -0.147 0.000 2.318 196 A HA 0.579 4.900 4.320 0.001 0.000 0.324 196 A C -0.554 176.982 177.584 -0.080 0.000 1.170 196 A CA -0.624 51.336 52.037 -0.128 0.000 0.810 196 A CB 1.505 20.415 19.000 -0.150 0.000 1.198 196 A HN 0.555 nan 8.150 nan 0.000 0.484 197 T N 2.877 117.395 114.554 -0.060 0.000 2.792 197 T HA 0.536 4.886 4.350 0.001 0.000 0.280 197 T C -0.689 174.019 174.700 0.012 0.000 0.990 197 T CA -0.123 61.962 62.100 -0.025 0.000 0.960 197 T CB 0.359 69.209 68.868 -0.031 0.000 0.939 197 T HN 0.723 nan 8.240 nan 0.000 0.439 198 H N 1.844 120.854 119.070 -0.101 0.000 2.980 198 H HA 0.293 4.850 4.556 0.001 0.000 0.367 198 H C 0.681 175.975 175.328 -0.056 0.000 1.206 198 H CA -0.796 55.190 56.048 -0.105 0.000 1.126 198 H CB 1.949 31.635 29.762 -0.127 0.000 1.838 198 H HN 0.632 nan 8.280 nan 0.000 0.552 199 K N 0.083 120.155 120.400 -0.547 0.000 2.442 199 K HA -0.067 4.253 4.320 0.001 0.000 0.198 199 K C 1.030 177.549 176.600 -0.135 0.000 1.042 199 K CA 1.745 57.857 56.287 -0.292 0.000 0.958 199 K CB -0.085 32.235 32.500 -0.300 0.000 0.766 199 K HN 0.469 nan 8.250 nan 0.000 0.474 200 T N -2.419 112.117 114.554 -0.031 0.000 3.113 200 T HA 0.024 4.375 4.350 0.001 0.000 0.263 200 T C 0.584 175.328 174.700 0.074 0.000 1.143 200 T CA 0.084 62.249 62.100 0.108 0.000 1.090 200 T CB 0.077 69.113 68.868 0.281 0.000 0.922 200 T HN 0.168 nan 8.240 nan 0.000 0.521 201 S N 0.019 115.746 115.700 0.045 0.000 2.543 201 S HA 0.425 4.895 4.470 0.001 0.000 0.274 201 S C 0.738 175.339 174.600 0.002 0.000 1.149 201 S CA -0.133 58.081 58.200 0.022 0.000 0.866 201 S CB 1.424 64.641 63.200 0.028 0.000 1.111 201 S HN 0.361 nan 8.310 nan 0.000 0.457 202 T N 0.329 114.880 114.554 -0.005 0.000 3.160 202 T HA 0.234 4.585 4.350 0.001 0.000 0.257 202 T C 0.406 175.099 174.700 -0.011 0.000 1.147 202 T CA 0.125 62.218 62.100 -0.012 0.000 1.064 202 T CB -0.260 68.601 68.868 -0.012 0.000 0.949 202 T HN 0.358 nan 8.240 nan 0.000 0.526 203 S N 3.421 119.117 115.700 -0.006 0.000 2.454 203 S HA 0.565 5.036 4.470 0.001 0.000 0.306 203 S C -2.619 171.975 174.600 -0.011 0.000 1.100 203 S CA -1.303 56.892 58.200 -0.009 0.000 1.087 203 S CB 1.541 64.737 63.200 -0.007 0.000 1.019 203 S HN 0.281 nan 8.310 nan 0.000 0.480 204 P HA 0.307 nan 4.420 nan 0.000 0.271 204 P C -0.937 176.342 177.300 -0.034 0.000 1.218 204 P CA -0.486 62.596 63.100 -0.031 0.000 0.780 204 P CB 0.321 31.995 31.700 -0.043 0.000 0.901 205 I N 1.876 122.420 120.570 -0.043 0.000 2.352 205 I HA 0.136 4.306 4.170 0.001 0.000 0.290 205 I C 0.238 176.314 176.117 -0.069 0.000 1.036 205 I CA -0.304 60.968 61.300 -0.046 0.000 1.336 205 I CB 0.790 38.763 38.000 -0.045 0.000 1.407 205 I HN 0.009 nan 8.210 nan 0.000 0.497 206 V N 7.012 126.890 119.914 -0.060 0.000 2.384 206 V HA 0.496 4.617 4.120 0.001 0.000 0.287 206 V C 0.068 176.123 176.094 -0.065 0.000 1.020 206 V CA -0.737 61.519 62.300 -0.074 0.000 0.850 206 V CB 1.350 33.138 31.823 -0.059 0.000 0.987 206 V HN 0.499 nan 8.190 nan 0.000 0.436 207 K N 3.263 123.611 120.400 -0.087 0.000 2.324 207 K HA 0.814 5.135 4.320 0.001 0.000 0.253 207 K C -0.410 176.169 176.600 -0.035 0.000 0.932 207 K CA -0.299 55.955 56.287 -0.055 0.000 0.799 207 K CB 2.256 34.717 32.500 -0.066 0.000 1.154 207 K HN 0.913 nan 8.250 nan 0.000 0.425 208 S N 1.021 116.739 115.700 0.030 0.000 2.656 208 S HA 0.834 5.304 4.470 0.001 0.000 0.273 208 S C -0.983 173.735 174.600 0.197 0.000 1.168 208 S CA -0.931 57.303 58.200 0.055 0.000 0.817 208 S CB 1.274 64.458 63.200 -0.027 0.000 1.146 208 S HN 0.462 nan 8.310 nan 0.000 0.475 209 F N -1.100 118.912 119.950 0.104 0.000 2.662 209 F HA 0.748 5.276 4.527 0.001 0.000 0.312 209 F C -1.413 174.467 175.800 0.134 0.000 1.113 209 F CA -1.058 57.002 58.000 0.100 0.000 0.951 209 F CB 0.990 40.052 39.000 0.103 0.000 1.344 209 F HN 0.512 nan 8.300 nan 0.000 0.462 210 N N 1.564 120.423 118.700 0.265 0.000 2.392 210 N HA 0.295 5.035 4.740 0.001 0.000 0.283 210 N C 0.463 176.174 175.510 0.336 0.000 1.003 210 N CA -0.643 52.504 53.050 0.162 0.000 0.892 210 N CB 2.454 40.992 38.487 0.084 0.000 1.193 210 N HN 0.847 nan 8.380 nan 0.000 0.487 211 R N 2.052 122.730 120.500 0.297 0.000 2.120 211 R HA -0.013 4.327 4.340 0.001 0.000 0.234 211 R C -0.247 176.174 176.300 0.202 0.000 1.123 211 R CA 1.373 57.679 56.100 0.344 0.000 0.975 211 R CB 0.142 30.533 30.300 0.152 0.000 0.866 211 R HN 0.433 nan 8.270 nan 0.000 0.446 212 N N 0.891 119.667 118.700 0.126 0.000 2.455 212 N HA 0.054 4.794 4.740 0.001 0.000 0.258 212 N C -0.824 174.736 175.510 0.083 0.000 1.158 212 N CA -0.088 53.013 53.050 0.084 0.000 0.893 212 N CB 0.711 39.226 38.487 0.047 0.000 1.173 212 N HN 0.251 nan 8.380 nan 0.000 0.503 213 E N 0.000 120.267 120.200 0.112 0.000 2.725 213 E HA 0.000 4.350 4.350 0.001 0.000 0.291 213 E CA 0.000 56.456 56.400 0.094 0.000 0.976 213 E CB 0.000 29.772 29.700 0.120 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440