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 1nfw_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKT 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.090 176.117 -0.045 0.000 1.063 16 I CA 0.000 61.284 61.300 -0.026 0.000 1.566 16 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 17 V N 5.611 125.512 119.914 -0.021 0.000 2.406 17 V HA 0.750 4.861 4.120 -0.016 0.000 0.272 17 V C 1.047 177.138 176.094 -0.006 0.000 1.043 17 V CA 1.093 63.380 62.300 -0.021 0.000 0.915 17 V CB 0.572 32.413 31.823 0.031 0.000 0.988 17 V HN 1.173 nan 8.190 nan 0.000 0.466 18 G N 4.197 112.986 108.800 -0.018 0.000 2.525 18 G HA2 0.310 4.260 3.960 -0.016 0.000 0.248 18 G HA3 0.310 4.260 3.960 -0.016 0.000 0.248 18 G C 0.582 175.473 174.900 -0.015 0.000 1.238 18 G CA -0.321 44.779 45.100 -0.000 0.000 0.926 18 G HN 2.332 nan 8.290 nan 0.000 0.574 19 G N -1.764 107.033 108.800 -0.006 0.000 2.697 19 G HA2 0.307 4.258 3.960 -0.016 0.000 0.240 19 G HA3 0.307 4.258 3.960 -0.016 0.000 0.240 19 G C -0.141 174.747 174.900 -0.021 0.000 1.346 19 G CA 1.176 46.268 45.100 -0.013 0.000 0.887 19 G HN 1.777 nan 8.290 nan 0.000 0.569 20 Q N -0.110 119.672 119.800 -0.030 0.000 2.528 20 Q HA 0.505 4.835 4.340 -0.016 0.000 0.289 20 Q C -0.242 175.724 176.000 -0.056 0.000 1.091 20 Q CA -0.693 55.089 55.803 -0.035 0.000 0.797 20 Q CB 1.819 30.542 28.738 -0.025 0.000 1.466 20 Q HN 0.894 nan 8.270 nan 0.000 0.436 21 E N -0.215 119.950 120.200 -0.059 0.000 2.343 21 E HA 0.334 4.674 4.350 -0.016 0.000 0.269 21 E C -0.607 175.939 176.600 -0.090 0.000 1.047 21 E CA -0.600 55.749 56.400 -0.084 0.000 0.874 21 E CB 0.641 30.299 29.700 -0.070 0.000 1.033 21 E HN 0.355 nan 8.360 nan 0.000 0.409 22 c N 3.625 122.150 118.600 -0.127 0.000 2.651 22 c HA 0.107 4.668 4.570 -0.016 0.000 0.410 22 c C 0.632 174.655 174.090 -0.113 0.000 1.372 22 c CA -0.507 55.741 56.329 -0.134 0.000 1.707 22 c CB -0.967 41.431 42.510 -0.187 0.000 2.501 22 c HN 0.558 nan 8.230 nan 0.000 0.598 23 K N 1.889 122.231 120.400 -0.097 0.000 2.102 23 K HA 0.169 4.480 4.320 -0.016 0.000 0.244 23 K C 0.085 176.626 176.600 -0.098 0.000 1.021 23 K CA -0.501 55.738 56.287 -0.079 0.000 0.913 23 K CB 0.262 32.727 32.500 -0.059 0.000 1.062 23 K HN 0.601 nan 8.250 nan 0.000 0.485 24 D N 0.201 120.554 120.400 -0.078 0.000 2.581 24 D HA 0.067 4.698 4.640 -0.016 0.000 0.238 24 D C 0.953 177.186 176.300 -0.112 0.000 1.145 24 D CA 1.922 55.871 54.000 -0.084 0.000 0.866 24 D CB -0.041 40.724 40.800 -0.058 0.000 1.151 24 D HN 0.645 nan 8.370 nan 0.000 0.500 25 G N 3.411 112.121 108.800 -0.150 0.000 2.168 25 G HA2 -0.359 3.592 3.960 -0.016 0.000 0.263 25 G HA3 -0.359 3.592 3.960 -0.016 0.000 0.263 25 G C 0.979 175.708 174.900 -0.285 0.000 0.977 25 G CA 0.560 45.541 45.100 -0.198 0.000 0.659 25 G HN 0.604 nan 8.290 nan 0.000 0.533 26 E N -1.221 118.809 120.200 -0.283 0.000 2.318 26 E HA 0.126 4.467 4.350 -0.016 0.000 0.193 26 E C 0.767 177.047 176.600 -0.533 0.000 0.998 26 E CA 0.987 57.192 56.400 -0.325 0.000 0.859 26 E CB 0.123 29.705 29.700 -0.195 0.000 0.812 26 E HN 0.525 nan 8.360 nan 0.000 0.492 27 c N 1.497 119.729 118.600 -0.613 0.000 3.290 27 c HA 0.232 4.793 4.570 -0.016 0.000 0.206 27 c C -1.651 171.846 174.090 -0.989 0.000 1.639 27 c CA -1.057 54.765 56.329 -0.845 0.000 1.408 27 c CB 0.173 42.447 42.510 -0.394 0.000 2.197 27 c HN 0.275 nan 8.230 nan 0.000 0.508 28 P HA -0.076 nan 4.420 nan 0.000 0.226 28 P C 0.774 177.767 177.300 -0.512 0.000 1.153 28 P CA 1.191 63.852 63.100 -0.731 0.000 0.777 28 P CB -0.012 31.325 31.700 -0.605 0.000 0.794 29 W N -0.448 120.791 121.300 -0.101 0.000 3.256 29 W HA 0.372 5.022 4.660 -0.016 0.000 0.269 29 W C 0.661 177.167 176.519 -0.022 0.000 1.310 29 W CA -0.645 56.659 57.345 -0.069 0.000 1.673 29 W CB -1.543 27.874 29.460 -0.072 0.000 1.115 29 W HN -0.107 nan 8.180 nan 0.000 0.686 30 Q N 2.471 122.278 119.800 0.010 0.000 2.297 30 Q HA 0.475 4.806 4.340 -0.016 0.000 0.267 30 Q C -0.333 175.726 176.000 0.097 0.000 1.006 30 Q CA 0.238 56.093 55.803 0.086 0.000 0.896 30 Q CB 0.932 29.668 28.738 -0.004 0.000 1.186 30 Q HN 0.237 nan 8.270 nan 0.000 0.392 31 A N 3.883 126.776 122.820 0.121 0.000 2.386 31 A HA 0.813 5.124 4.320 -0.016 0.000 0.308 31 A C -1.776 175.864 177.584 0.092 0.000 1.128 31 A CA -0.770 51.327 52.037 0.100 0.000 0.789 31 A CB 1.377 20.430 19.000 0.089 0.000 1.325 31 A HN 0.708 nan 8.150 nan 0.000 0.437 32 L N 1.171 122.420 121.223 0.043 0.000 2.439 32 L HA 0.535 4.866 4.340 -0.016 0.000 0.270 32 L C -1.309 175.484 176.870 -0.129 0.000 0.972 32 L CA -0.229 54.589 54.840 -0.036 0.000 0.836 32 L CB 1.478 43.490 42.059 -0.077 0.000 1.255 32 L HN 0.630 nan 8.230 nan 0.000 0.404 33 L N 6.364 127.401 121.223 -0.310 0.000 2.319 33 L HA 0.451 4.782 4.340 -0.016 0.000 0.280 33 L C -0.084 176.454 176.870 -0.552 0.000 1.099 33 L CA -0.365 54.193 54.840 -0.470 0.000 0.828 33 L CB 0.657 42.127 42.059 -0.983 0.000 1.150 33 L HN 0.631 nan 8.230 nan 0.000 0.442 34 I N 0.288 120.803 120.570 -0.091 0.000 2.569 34 I HA 0.492 4.652 4.170 -0.016 0.000 0.296 34 I C -0.295 176.071 176.117 0.415 0.000 1.028 34 I CA -0.995 60.367 61.300 0.104 0.000 1.082 34 I CB 1.826 39.859 38.000 0.056 0.000 1.264 34 I HN 0.521 nan 8.210 nan 0.000 0.429 35 N N 3.832 122.817 118.700 0.475 0.000 2.366 35 N HA 0.140 4.871 4.740 -0.016 0.000 0.277 35 N C 0.563 176.186 175.510 0.189 0.000 1.275 35 N CA -0.446 52.814 53.050 0.350 0.000 0.964 35 N CB 0.201 38.796 38.487 0.180 0.000 1.167 35 N HN 0.656 nan 8.380 nan 0.000 0.568 36 E N -0.485 119.788 120.200 0.123 0.000 2.171 36 E HA -0.191 4.149 4.350 -0.016 0.000 0.197 36 E C 0.120 176.755 176.600 0.059 0.000 0.997 36 E CA 1.146 57.591 56.400 0.076 0.000 0.810 36 E CB -0.171 29.558 29.700 0.048 0.000 0.738 36 E HN 0.614 nan 8.360 nan 0.000 0.467 37 E N 0.551 120.788 120.200 0.061 0.000 2.403 37 E HA 0.054 4.395 4.350 -0.016 0.000 0.188 37 E C 0.074 176.701 176.600 0.045 0.000 1.056 37 E CA -0.271 56.155 56.400 0.044 0.000 0.892 37 E CB -0.171 29.551 29.700 0.037 0.000 1.049 37 E HN 0.209 nan 8.360 nan 0.000 0.465 38 N N 1.436 120.171 118.700 0.059 0.000 2.782 38 N HA -0.193 4.538 4.740 -0.016 0.000 0.251 38 N C -0.299 175.228 175.510 0.030 0.000 1.101 38 N CA 0.730 53.805 53.050 0.041 0.000 0.764 38 N CB -0.543 37.951 38.487 0.013 0.000 1.122 38 N HN 0.374 nan 8.380 nan 0.000 0.561 39 E N 0.191 120.432 120.200 0.069 0.000 2.175 39 E HA 0.441 4.782 4.350 -0.016 0.000 0.278 39 E C 0.515 177.174 176.600 0.098 0.000 0.969 39 E CA -0.416 56.020 56.400 0.061 0.000 0.796 39 E CB 0.882 30.629 29.700 0.078 0.000 1.104 39 E HN 0.283 nan 8.360 nan 0.000 0.395 40 G N 2.737 111.537 108.800 0.000 0.000 2.442 40 G HA2 0.228 4.179 3.960 -0.016 0.000 0.249 40 G HA3 0.228 4.179 3.960 -0.016 0.000 0.249 40 G C -0.068 174.867 174.900 0.058 0.000 1.263 40 G CA -0.253 44.808 45.100 -0.065 0.000 0.846 40 G HN 0.617 nan 8.290 nan 0.000 0.555 41 F N -1.131 118.812 119.950 -0.013 0.000 2.856 41 F HA 0.589 5.108 4.527 -0.014 0.000 0.338 41 F C 0.137 175.926 175.800 -0.019 0.000 1.100 41 F CA -1.439 56.556 58.000 -0.007 0.000 1.150 41 F CB -0.064 38.926 39.000 -0.018 0.000 1.101 41 F HN 0.530 nan 8.300 nan 0.000 0.548 42 c N 0.137 118.472 118.600 -0.441 0.000 3.306 42 c HA 0.789 5.349 4.570 -0.016 0.000 0.335 42 c C 0.514 174.458 174.090 -0.243 0.000 1.382 42 c CA -0.434 55.724 56.329 -0.284 0.000 1.254 42 c CB 1.252 43.550 42.510 -0.354 0.000 1.555 42 c HN 0.702 nan 8.230 nan 0.000 0.463 43 G N -0.313 108.419 108.800 -0.113 0.000 2.820 43 G HA2 0.855 4.806 3.960 -0.016 0.000 0.291 43 G HA3 0.855 4.806 3.960 -0.016 0.000 0.291 43 G C -0.476 174.405 174.900 -0.033 0.000 1.323 43 G CA 0.101 45.183 45.100 -0.030 0.000 1.055 43 G HN 1.468 nan 8.290 nan 0.000 0.520 44 G N -2.042 106.780 108.800 0.038 0.000 2.576 44 G HA2 0.553 4.503 3.960 -0.016 0.000 0.290 44 G HA3 0.553 4.503 3.960 -0.016 0.000 0.290 44 G C -1.366 173.607 174.900 0.122 0.000 1.442 44 G CA -0.376 44.763 45.100 0.065 0.000 0.792 44 G HN 0.685 nan 8.290 nan 0.000 0.491 45 T N 0.933 115.573 114.554 0.144 0.000 2.824 45 T HA 0.488 4.828 4.350 -0.016 0.000 0.282 45 T C 0.160 174.968 174.700 0.180 0.000 0.993 45 T CA -0.254 61.955 62.100 0.182 0.000 0.967 45 T CB 1.383 70.349 68.868 0.163 0.000 0.960 45 T HN 0.436 nan 8.240 nan 0.000 0.441 46 I N 3.823 124.514 120.570 0.202 0.000 2.452 46 I HA 0.118 4.279 4.170 -0.016 0.000 0.287 46 I C 1.026 177.249 176.117 0.176 0.000 1.079 46 I CA 0.009 61.417 61.300 0.180 0.000 1.387 46 I CB 0.627 38.723 38.000 0.160 0.000 1.404 46 I HN 0.589 nan 8.210 nan 0.000 0.522 47 L N 5.080 126.421 121.223 0.197 0.000 2.470 47 L HA 0.157 4.488 4.340 -0.016 0.000 0.219 47 L C 0.782 177.781 176.870 0.215 0.000 1.071 47 L CA 0.319 55.271 54.840 0.187 0.000 0.850 47 L CB 0.014 42.196 42.059 0.206 0.000 1.040 47 L HN 0.809 nan 8.230 nan 0.000 0.475 48 S N -2.168 113.704 115.700 0.287 0.000 2.683 48 S HA 0.063 4.523 4.470 -0.016 0.000 0.269 48 S C 0.391 175.197 174.600 0.343 0.000 1.165 48 S CA -0.322 58.092 58.200 0.357 0.000 0.840 48 S CB 1.071 64.480 63.200 0.349 0.000 1.169 48 S HN 0.250 nan 8.310 nan 0.000 0.490 49 E N 0.062 120.385 120.200 0.205 0.000 2.204 49 E HA -0.104 4.237 4.350 -0.016 0.000 0.195 49 E C 0.528 176.888 176.600 -0.400 0.000 0.990 49 E CA 1.301 57.546 56.400 -0.259 0.000 0.821 49 E CB -0.406 28.947 29.700 -0.580 0.000 0.750 49 E HN 0.571 nan 8.360 nan 0.000 0.477 50 F N -0.737 119.174 119.950 -0.064 0.000 2.724 50 F HA 0.294 4.811 4.527 -0.016 0.000 0.306 50 F C -0.040 175.494 175.800 -0.443 0.000 1.100 50 F CA -0.193 57.642 58.000 -0.275 0.000 1.255 50 F CB 0.607 39.378 39.000 -0.382 0.000 1.072 50 F HN -0.133 nan 8.300 nan 0.000 0.589 51 Y N 0.556 120.979 120.300 0.204 0.000 2.409 51 Y HA 0.554 5.094 4.550 -0.016 0.000 0.343 51 Y C -0.169 175.810 175.900 0.131 0.000 0.973 51 Y CA -1.548 56.646 58.100 0.156 0.000 1.064 51 Y CB 1.408 39.953 38.460 0.142 0.000 1.207 51 Y HN -0.348 nan 8.280 nan 0.000 0.452 52 I N 4.415 125.163 120.570 0.296 0.000 2.474 52 I HA 0.290 4.450 4.170 -0.016 0.000 0.294 52 I C -0.877 175.377 176.117 0.228 0.000 1.005 52 I CA -0.948 60.483 61.300 0.218 0.000 1.113 52 I CB 1.666 39.766 38.000 0.166 0.000 1.289 52 I HN 0.435 nan 8.210 nan 0.000 0.436 53 L N 5.844 127.183 121.223 0.193 0.000 2.295 53 L HA 0.680 5.011 4.340 -0.016 0.000 0.285 53 L C -0.031 176.918 176.870 0.132 0.000 1.035 53 L CA 0.688 55.637 54.840 0.182 0.000 0.806 53 L CB 1.532 43.701 42.059 0.184 0.000 1.214 53 L HN 0.768 nan 8.230 nan 0.000 0.426 54 T N 3.019 117.632 114.554 0.100 0.000 2.654 54 T HA 0.812 5.153 4.350 -0.016 0.000 0.289 54 T C -1.315 173.370 174.700 -0.026 0.000 1.062 54 T CA -0.113 62.001 62.100 0.024 0.000 1.041 54 T CB 1.318 70.169 68.868 -0.029 0.000 1.417 54 T HN 0.824 nan 8.240 nan 0.000 0.510 55 A N 0.708 123.465 122.820 -0.106 0.000 2.301 55 A HA 0.702 5.012 4.320 -0.016 0.000 0.298 55 A C 1.410 178.807 177.584 -0.312 0.000 1.185 55 A CA 0.220 52.161 52.037 -0.159 0.000 0.830 55 A CB 0.310 19.219 19.000 -0.152 0.000 1.112 55 A HN 1.107 nan 8.150 nan 0.000 0.508 56 A N 1.686 124.262 122.820 -0.406 0.000 1.940 56 A HA -0.206 4.104 4.320 -0.016 0.000 0.219 56 A C 1.847 178.935 177.584 -0.828 0.000 1.176 56 A CA 1.920 53.552 52.037 -0.675 0.000 0.631 56 A CB -1.034 17.358 19.000 -1.013 0.000 0.814 56 A HN 1.126 nan 8.150 nan 0.000 0.446 57 H N -1.698 116.914 119.070 -0.763 0.000 2.518 57 H HA -0.090 4.456 4.556 -0.016 0.000 0.289 57 H C 1.787 177.057 175.328 -0.096 0.000 1.051 57 H CA 1.432 57.274 56.048 -0.344 0.000 1.280 57 H CB -0.641 29.040 29.762 -0.135 0.000 1.380 57 H HN 0.429 nan 8.280 nan 0.000 0.566 58 c N 1.067 119.315 118.600 -0.586 0.000 2.446 58 c HA 0.044 4.604 4.570 -0.016 0.000 0.279 58 c C 3.011 177.033 174.090 -0.113 0.000 1.366 58 c CA 0.143 56.277 56.329 -0.326 0.000 1.763 58 c CB -0.834 41.476 42.510 -0.333 0.000 1.929 58 c HN 0.524 nan 8.230 nan 0.000 0.509 59 L N -1.303 119.812 121.223 -0.180 0.000 2.201 59 L HA -0.116 4.215 4.340 -0.016 0.000 0.212 59 L C 1.098 177.986 176.870 0.030 0.000 1.105 59 L CA 1.240 56.028 54.840 -0.086 0.000 0.775 59 L CB -0.643 41.339 42.059 -0.129 0.000 0.913 59 L HN 0.437 nan 8.230 nan 0.000 0.440 60 Y N 1.534 121.827 120.300 -0.012 0.000 2.971 60 Y HA 0.299 4.844 4.550 -0.007 0.000 0.384 60 Y C 1.246 177.132 175.900 -0.022 0.000 1.166 60 Y CA -1.249 56.863 58.100 0.019 0.000 1.973 60 Y CB -0.244 38.260 38.460 0.074 0.000 2.082 60 Y HN 0.116 nan 8.280 nan 0.000 0.420 61 A N 1.583 124.240 122.820 -0.273 0.000 2.603 61 A HA -0.108 4.203 4.320 -0.016 0.000 0.235 61 A C 1.473 179.078 177.584 0.036 0.000 1.035 61 A CA 0.235 52.117 52.037 -0.259 0.000 0.755 61 A CB 0.389 18.990 19.000 -0.665 0.000 0.954 61 A HN 0.725 nan 8.150 nan 0.000 0.511 62 K N 0.532 120.958 120.400 0.043 0.000 1.965 62 K HA -0.102 4.208 4.320 -0.016 0.000 0.214 62 K C 0.837 177.517 176.600 0.133 0.000 1.046 62 K CA 1.485 57.824 56.287 0.087 0.000 0.944 62 K CB -0.037 32.490 32.500 0.045 0.000 0.726 62 K HN 0.703 nan 8.250 nan 0.000 0.441 63 R N -0.147 120.421 120.500 0.114 0.000 2.562 63 R HA 0.292 4.623 4.340 -0.016 0.000 0.298 63 R C -1.209 175.213 176.300 0.203 0.000 0.961 63 R CA -0.503 55.641 56.100 0.073 0.000 0.881 63 R CB 0.783 31.094 30.300 0.017 0.000 1.159 63 R HN 0.099 nan 8.270 nan 0.000 0.450 64 F N -0.492 119.529 119.950 0.120 0.000 2.686 64 F HA 0.673 5.190 4.527 -0.017 0.000 0.311 64 F C -1.266 174.607 175.800 0.122 0.000 1.128 64 F CA -1.075 57.037 58.000 0.186 0.000 0.946 64 F CB 1.516 40.744 39.000 0.380 0.000 1.336 64 F HN 0.296 nan 8.300 nan 0.000 0.457 65 K N 0.786 121.372 120.400 0.309 0.000 2.409 65 K HA 0.816 5.127 4.320 -0.016 0.000 0.252 65 K C -1.819 174.946 176.600 0.274 0.000 1.036 65 K CA -1.289 55.097 56.287 0.165 0.000 0.871 65 K CB 2.828 35.381 32.500 0.088 0.000 1.374 65 K HN 0.513 nan 8.250 nan 0.000 0.459 66 V N 1.461 121.491 119.914 0.194 0.000 2.495 66 V HA 0.446 4.556 4.120 -0.016 0.000 0.298 66 V C -0.582 175.587 176.094 0.125 0.000 1.031 66 V CA -0.776 61.620 62.300 0.160 0.000 0.871 66 V CB 1.511 33.431 31.823 0.162 0.000 0.988 66 V HN 0.603 nan 8.190 nan 0.000 0.432 67 R N 3.190 123.732 120.500 0.070 0.000 2.514 67 R HA 0.826 5.157 4.340 -0.016 0.000 0.301 67 R C -0.938 175.401 176.300 0.065 0.000 0.962 67 R CA -0.410 55.727 56.100 0.060 0.000 0.882 67 R CB 1.902 32.198 30.300 -0.008 0.000 1.143 67 R HN 0.698 nan 8.270 nan 0.000 0.452 68 V N 0.671 120.637 119.914 0.087 0.000 3.074 68 V HA 0.821 4.932 4.120 -0.016 0.000 0.314 68 V C 0.596 176.728 176.094 0.062 0.000 1.117 68 V CA -0.066 62.279 62.300 0.075 0.000 1.014 68 V CB 1.547 33.412 31.823 0.071 0.000 1.057 68 V HN 0.938 nan 8.190 nan 0.000 0.438 69 G N 0.769 109.594 108.800 0.042 0.000 2.155 69 G HA2 -0.215 3.735 3.960 -0.016 0.000 0.257 69 G HA3 -0.215 3.735 3.960 -0.016 0.000 0.257 69 G C -0.130 174.792 174.900 0.036 0.000 0.983 69 G CA 0.629 45.743 45.100 0.023 0.000 0.676 69 G HN 1.174 nan 8.290 nan 0.000 0.528 70 D N -0.859 119.587 120.400 0.077 0.000 2.175 70 D HA 0.673 5.304 4.640 -0.016 0.000 0.248 70 D C 1.381 177.846 176.300 0.275 0.000 1.047 70 D CA -0.720 53.348 54.000 0.113 0.000 0.883 70 D CB 0.662 41.471 40.800 0.015 0.000 1.180 70 D HN 0.197 nan 8.370 nan 0.000 0.438 71 R N 1.799 122.439 120.500 0.234 0.000 2.635 71 R HA 0.170 4.500 4.340 -0.016 0.000 0.241 71 R C -0.027 176.431 176.300 0.263 0.000 0.941 71 R CA -0.135 56.096 56.100 0.219 0.000 1.014 71 R CB 0.560 30.889 30.300 0.048 0.000 1.517 71 R HN 0.409 nan 8.270 nan 0.000 0.594 72 N N 1.118 119.933 118.700 0.192 0.000 2.648 72 N HA 0.002 4.732 4.740 -0.016 0.000 0.261 72 N C 0.454 176.001 175.510 0.062 0.000 1.138 72 N CA 0.054 53.187 53.050 0.137 0.000 0.804 72 N CB 1.225 39.753 38.487 0.068 0.000 1.237 72 N HN -0.046 nan 8.380 nan 0.000 0.532 73 T N -0.624 113.944 114.554 0.023 0.000 3.118 73 T HA -0.104 4.237 4.350 -0.016 0.000 0.269 73 T C 0.606 175.283 174.700 -0.039 0.000 1.166 73 T CA 1.053 63.097 62.100 -0.093 0.000 1.073 73 T CB -0.113 68.642 68.868 -0.187 0.000 0.884 73 T HN 0.541 nan 8.240 nan 0.000 0.550 74 E N 1.053 121.252 120.200 -0.001 0.000 2.815 74 E HA 0.208 4.549 4.350 -0.016 0.000 0.211 74 E C -0.130 176.472 176.600 0.003 0.000 1.004 74 E CA -0.309 56.092 56.400 0.001 0.000 1.173 74 E CB 0.258 29.965 29.700 0.012 0.000 1.163 74 E HN 0.642 nan 8.360 nan 0.000 0.449 75 Q N 0.936 120.736 119.800 -0.001 0.000 2.913 75 Q HA 0.011 4.341 4.340 -0.016 0.000 0.208 75 Q C -1.608 174.391 176.000 -0.002 0.000 0.848 75 Q CA -0.374 55.430 55.803 0.001 0.000 1.227 75 Q CB 0.737 29.479 28.738 0.007 0.000 1.647 75 Q HN 0.077 nan 8.270 nan 0.000 0.591 76 E N 2.670 122.866 120.200 -0.006 0.000 2.059 76 E HA -0.045 4.296 4.350 -0.016 0.000 0.262 76 E C 0.669 177.266 176.600 -0.004 0.000 1.230 76 E CA 0.446 56.841 56.400 -0.008 0.000 0.951 76 E CB 0.721 30.415 29.700 -0.010 0.000 1.038 76 E HN 0.634 nan 8.360 nan 0.000 0.425 77 E N 3.403 123.603 120.200 -0.001 0.000 2.274 77 E HA -0.044 4.296 4.350 -0.016 0.000 0.194 77 E C 1.234 177.833 176.600 -0.003 0.000 0.996 77 E CA 1.215 57.615 56.400 -0.001 0.000 0.840 77 E CB 0.053 29.755 29.700 0.002 0.000 0.772 77 E HN 0.821 nan 8.360 nan 0.000 0.491 78 G N -1.354 107.444 108.800 -0.003 0.000 2.278 78 G HA2 -0.222 3.729 3.960 -0.016 0.000 0.210 78 G HA3 -0.222 3.729 3.960 -0.016 0.000 0.210 78 G C 0.982 175.882 174.900 -0.001 0.000 1.000 78 G CA 0.097 45.195 45.100 -0.004 0.000 0.635 78 G HN 0.459 nan 8.290 nan 0.000 0.495 79 G N 0.331 109.131 108.800 0.001 0.000 2.880 79 G HA2 0.426 4.377 3.960 -0.016 0.000 0.209 79 G HA3 0.426 4.377 3.960 -0.016 0.000 0.209 79 G C 0.457 175.366 174.900 0.016 0.000 1.157 79 G CA 0.753 45.856 45.100 0.006 0.000 0.779 79 G HN 0.547 nan 8.290 nan 0.000 0.539 80 E N 0.284 120.492 120.200 0.012 0.000 2.392 80 E HA 0.521 4.861 4.350 -0.016 0.000 0.264 80 E C 0.050 176.663 176.600 0.023 0.000 1.024 80 E CA 0.367 56.778 56.400 0.018 0.000 0.903 80 E CB 1.253 30.953 29.700 0.002 0.000 0.963 80 E HN 0.210 nan 8.360 nan 0.000 0.432 81 A N 2.265 125.115 122.820 0.051 0.000 2.437 81 A HA 0.483 4.794 4.320 -0.016 0.000 0.293 81 A C -1.116 176.526 177.584 0.097 0.000 1.038 81 A CA -0.742 51.329 52.037 0.056 0.000 0.708 81 A CB 1.146 20.225 19.000 0.132 0.000 1.251 81 A HN 0.357 nan 8.150 nan 0.000 0.409 82 V N 3.971 123.879 119.914 -0.010 0.000 2.481 82 V HA 0.445 4.556 4.120 -0.016 0.000 0.286 82 V C -0.210 175.828 176.094 -0.092 0.000 1.042 82 V CA -0.267 62.039 62.300 0.010 0.000 0.928 82 V CB 1.283 33.096 31.823 -0.018 0.000 0.986 82 V HN 0.887 nan 8.190 nan 0.000 0.462 83 H N 2.812 121.885 119.070 0.004 0.000 2.679 83 H HA 0.432 4.978 4.556 -0.016 0.000 0.360 83 H C -0.671 174.656 175.328 -0.002 0.000 1.105 83 H CA -0.627 55.420 56.048 -0.002 0.000 1.196 83 H CB 2.331 32.093 29.762 0.000 0.000 1.636 83 H HN 0.667 nan 8.280 nan 0.000 0.531 84 E N 1.479 121.720 120.200 0.068 0.000 2.343 84 E HA 0.236 4.577 4.350 -0.016 0.000 0.269 84 E C -0.448 176.159 176.600 0.011 0.000 1.047 84 E CA -0.665 55.740 56.400 0.009 0.000 0.874 84 E CB 1.634 31.321 29.700 -0.021 0.000 1.033 84 E HN 0.168 nan 8.360 nan 0.000 0.409 85 V N 3.041 122.911 119.914 -0.073 0.000 2.406 85 V HA 0.005 4.116 4.120 -0.016 0.000 0.272 85 V C 1.140 177.192 176.094 -0.071 0.000 1.043 85 V CA 0.112 62.364 62.300 -0.079 0.000 0.915 85 V CB 1.179 32.876 31.823 -0.211 0.000 0.988 85 V HN 0.821 nan 8.190 nan 0.000 0.466 86 E N 4.525 124.706 120.200 -0.032 0.000 2.033 86 E HA 0.003 4.343 4.350 -0.016 0.000 0.189 86 E C 0.444 177.024 176.600 -0.032 0.000 0.979 86 E CA 0.941 57.321 56.400 -0.034 0.000 0.802 86 E CB 0.709 30.387 29.700 -0.036 0.000 0.763 86 E HN 0.498 nan 8.360 nan 0.000 0.449 87 V N 0.795 120.701 119.914 -0.012 0.000 2.888 87 V HA 0.441 4.552 4.120 -0.016 0.000 0.309 87 V C -1.225 174.903 176.094 0.056 0.000 1.114 87 V CA -0.877 61.430 62.300 0.012 0.000 0.940 87 V CB 2.111 33.943 31.823 0.015 0.000 1.021 87 V HN -0.014 nan 8.190 nan 0.000 0.426 88 V N 7.142 127.096 119.914 0.067 0.000 2.472 88 V HA 0.562 4.673 4.120 -0.016 0.000 0.290 88 V C -0.088 176.070 176.094 0.107 0.000 1.037 88 V CA -0.361 62.010 62.300 0.117 0.000 0.908 88 V CB 1.610 33.513 31.823 0.132 0.000 0.985 88 V HN 0.735 nan 8.190 nan 0.000 0.454 89 I N 4.446 125.100 120.570 0.139 0.000 2.502 89 I HA 0.397 4.558 4.170 -0.016 0.000 0.276 89 I C 0.015 176.288 176.117 0.261 0.000 1.057 89 I CA -0.383 60.999 61.300 0.136 0.000 1.163 89 I CB 1.057 39.078 38.000 0.037 0.000 1.288 89 I HN 0.519 nan 8.210 nan 0.000 0.479 90 K N 4.110 124.630 120.400 0.200 0.000 2.174 90 K HA 0.239 4.549 4.320 -0.016 0.000 0.275 90 K C 0.178 176.959 176.600 0.301 0.000 1.015 90 K CA -0.580 55.812 56.287 0.174 0.000 0.933 90 K CB 0.764 33.286 32.500 0.036 0.000 1.025 90 K HN 0.424 nan 8.250 nan 0.000 0.463 91 H N 2.986 122.120 119.070 0.107 0.000 2.886 91 H HA -0.022 4.524 4.556 -0.017 0.000 0.329 91 H C 0.228 175.613 175.328 0.094 0.000 1.044 91 H CA 0.579 56.640 56.048 0.021 0.000 1.456 91 H CB 0.847 30.346 29.762 -0.438 0.000 1.464 91 H HN 0.688 nan 8.280 nan 0.000 0.573 92 N N 4.012 122.714 118.700 0.004 0.000 2.205 92 N HA -0.160 4.571 4.740 -0.016 0.000 0.186 92 N C 1.041 176.599 175.510 0.079 0.000 1.015 92 N CA 1.287 54.371 53.050 0.057 0.000 0.862 92 N CB 0.008 38.496 38.487 0.002 0.000 0.986 92 N HN 0.566 nan 8.380 nan 0.000 0.429 93 R N -0.416 120.177 120.500 0.154 0.000 2.388 93 R HA 0.149 4.480 4.340 -0.016 0.000 0.247 93 R C -0.334 175.862 176.300 -0.174 0.000 0.931 93 R CA -0.456 55.488 56.100 -0.259 0.000 1.082 93 R CB -0.243 29.421 30.300 -1.059 0.000 1.135 93 R HN 0.154 nan 8.270 nan 0.000 0.525 94 F N 2.661 122.605 119.950 -0.011 0.000 2.572 94 F HA 0.007 4.527 4.527 -0.011 0.000 0.370 94 F C 0.428 176.256 175.800 0.047 0.000 1.103 94 F CA -0.097 57.935 58.000 0.053 0.000 1.286 94 F CB 0.745 39.763 39.000 0.029 0.000 1.105 94 F HN -0.119 nan 8.300 nan 0.000 0.583 95 T N 4.187 118.222 114.554 -0.866 0.000 2.864 95 T HA 0.276 4.617 4.350 -0.016 0.000 0.299 95 T C 0.606 174.700 174.700 -1.010 0.000 1.011 95 T CA -0.527 61.128 62.100 -0.742 0.000 0.975 95 T CB 1.166 69.872 68.868 -0.270 0.000 0.962 95 T HN 0.840 nan 8.240 nan 0.000 0.448 96 K N 2.706 122.548 120.400 -0.931 0.000 2.113 96 K HA -0.219 4.091 4.320 -0.016 0.000 0.208 96 K C 1.681 178.046 176.600 -0.392 0.000 1.047 96 K CA 1.542 57.495 56.287 -0.557 0.000 0.928 96 K CB -0.150 32.224 32.500 -0.210 0.000 0.716 96 K HN 0.707 nan 8.250 nan 0.000 0.446 97 E N 1.163 121.192 120.200 -0.285 0.000 2.085 97 E HA -0.177 4.163 4.350 -0.016 0.000 0.194 97 E C 1.295 177.796 176.600 -0.165 0.000 0.994 97 E CA 2.024 58.312 56.400 -0.188 0.000 0.801 97 E CB 0.074 29.698 29.700 -0.126 0.000 0.743 97 E HN 0.629 nan 8.360 nan 0.000 0.453 98 T N -4.046 110.421 114.554 -0.145 0.000 3.044 98 T HA 0.067 4.408 4.350 -0.016 0.000 0.260 98 T C 0.179 174.888 174.700 0.016 0.000 1.019 98 T CA -0.088 61.962 62.100 -0.084 0.000 0.921 98 T CB -0.062 68.795 68.868 -0.018 0.000 1.053 98 T HN 0.293 nan 8.240 nan 0.000 0.533 99 Y N 0.551 120.731 120.300 -0.201 0.000 4.798 99 Y HA -0.181 4.360 4.550 -0.014 0.000 0.237 99 Y C 0.459 176.467 175.900 0.181 0.000 1.017 99 Y CA 0.359 58.463 58.100 0.006 0.000 2.010 99 Y CB -2.206 36.102 38.460 -0.253 0.000 1.582 99 Y HN 0.421 nan 8.280 nan 0.000 0.621 100 D N -0.361 120.177 120.400 0.230 0.000 2.372 100 D HA 0.270 4.901 4.640 -0.016 0.000 0.243 100 D C 0.385 176.923 176.300 0.397 0.000 1.121 100 D CA 0.355 54.507 54.000 0.253 0.000 0.898 100 D CB 0.103 41.047 40.800 0.242 0.000 1.202 100 D HN 0.083 nan 8.370 nan 0.000 0.428 101 F N 0.618 120.638 119.950 0.116 0.000 3.074 101 F HA -0.232 4.285 4.527 -0.016 0.000 0.287 101 F C 0.413 176.174 175.800 -0.066 0.000 0.932 101 F CA 0.343 58.261 58.000 -0.137 0.000 0.995 101 F CB -1.156 37.696 39.000 -0.248 0.000 0.966 101 F HN 0.352 nan 8.300 nan 0.000 0.721 102 D N 2.166 122.657 120.400 0.152 0.000 2.608 102 D HA 0.422 5.053 4.640 -0.016 0.000 0.224 102 D C -0.030 176.188 176.300 -0.138 0.000 1.123 102 D CA 0.349 54.404 54.000 0.092 0.000 1.030 102 D CB 0.004 40.998 40.800 0.322 0.000 1.093 102 D HN 0.443 nan 8.370 nan 0.000 0.497 103 I N 0.468 120.845 120.570 -0.323 0.000 2.752 103 I HA 0.679 4.840 4.170 -0.016 0.000 0.295 103 I C -1.927 174.039 176.117 -0.252 0.000 1.219 103 I CA -0.608 60.487 61.300 -0.341 0.000 1.030 103 I CB 1.738 39.339 38.000 -0.665 0.000 1.259 103 I HN 0.191 nan 8.210 nan 0.000 0.423 104 A N 6.052 128.859 122.820 -0.022 0.000 2.574 104 A HA 0.789 5.100 4.320 -0.016 0.000 0.297 104 A C -2.035 175.714 177.584 0.274 0.000 1.062 104 A CA -0.500 51.639 52.037 0.169 0.000 0.686 104 A CB 2.007 21.022 19.000 0.025 0.000 1.285 104 A HN 0.467 nan 8.150 nan 0.000 0.403 105 V N 2.181 122.301 119.914 0.344 0.000 2.555 105 V HA 0.588 4.698 4.120 -0.016 0.000 0.302 105 V C -0.749 175.506 176.094 0.269 0.000 1.038 105 V CA -0.428 62.037 62.300 0.274 0.000 0.887 105 V CB 1.614 33.530 31.823 0.154 0.000 0.991 105 V HN 0.739 nan 8.190 nan 0.000 0.434 106 L N 5.214 126.622 121.223 0.308 0.000 2.341 106 L HA 0.660 4.991 4.340 -0.016 0.000 0.278 106 L C -0.083 176.923 176.870 0.227 0.000 1.005 106 L CA -0.590 54.406 54.840 0.261 0.000 0.818 106 L CB 1.746 43.951 42.059 0.243 0.000 1.259 106 L HN 0.483 nan 8.230 nan 0.000 0.418 107 R N 3.532 124.087 120.500 0.092 0.000 2.255 107 R HA 0.587 4.917 4.340 -0.016 0.000 0.326 107 R C -1.005 175.250 176.300 -0.075 0.000 0.986 107 R CA -0.645 55.327 56.100 -0.212 0.000 0.847 107 R CB 1.028 31.183 30.300 -0.242 0.000 1.111 107 R HN 0.601 nan 8.270 nan 0.000 0.452 108 L N 4.571 125.777 121.223 -0.029 0.000 2.395 108 L HA 0.250 4.580 4.340 -0.016 0.000 0.269 108 L C 1.576 178.532 176.870 0.143 0.000 1.133 108 L CA -0.396 54.488 54.840 0.073 0.000 0.812 108 L CB 1.024 43.124 42.059 0.069 0.000 1.125 108 L HN 0.575 nan 8.230 nan 0.000 0.452 109 K N 0.231 120.698 120.400 0.110 0.000 2.057 109 K HA -0.070 4.240 4.320 -0.016 0.000 0.207 109 K C 0.655 177.371 176.600 0.192 0.000 1.049 109 K CA 1.485 57.832 56.287 0.101 0.000 0.931 109 K CB -0.127 32.400 32.500 0.045 0.000 0.714 109 K HN 0.837 nan 8.250 nan 0.000 0.440 110 T N -0.208 114.468 114.554 0.204 0.000 2.912 110 T HA 0.363 4.703 4.350 -0.016 0.000 0.288 110 T C -2.856 171.876 174.700 0.053 0.000 1.030 110 T CA -2.503 59.697 62.100 0.167 0.000 1.020 110 T CB 2.239 71.146 68.868 0.065 0.000 1.056 110 T HN -0.172 nan 8.240 nan 0.000 0.480 111 P HA 0.348 nan 4.420 nan 0.000 0.275 111 P C -0.434 176.663 177.300 -0.339 0.000 1.227 111 P CA -0.553 62.106 63.100 -0.735 0.000 0.781 111 P CB 0.650 31.802 31.700 -0.915 0.000 0.906 112 I N 2.116 122.378 120.570 -0.514 0.000 2.496 112 I HA 0.073 4.233 4.170 -0.016 0.000 0.285 112 I C 0.762 176.621 176.117 -0.430 0.000 1.080 112 I CA 0.311 61.370 61.300 -0.402 0.000 1.404 112 I CB 0.359 38.158 38.000 -0.334 0.000 1.403 112 I HN 0.211 nan 8.210 nan 0.000 0.539 113 T N 7.064 121.502 114.554 -0.193 0.000 2.727 113 T HA 0.339 4.679 4.350 -0.016 0.000 0.298 113 T C -0.101 174.565 174.700 -0.056 0.000 0.942 113 T CA -0.414 61.556 62.100 -0.217 0.000 0.997 113 T CB -0.123 68.691 68.868 -0.090 0.000 0.917 113 T HN 0.060 nan 8.240 nan 0.000 0.487 114 F N 4.510 124.439 119.950 -0.036 0.000 2.518 114 F HA 0.491 5.009 4.527 -0.016 0.000 0.359 114 F C 1.314 177.100 175.800 -0.023 0.000 1.118 114 F CA -0.905 57.079 58.000 -0.028 0.000 1.287 114 F CB 0.169 39.158 39.000 -0.019 0.000 1.132 114 F HN 0.620 nan 8.300 nan 0.000 0.587 115 R N 0.941 121.546 120.500 0.175 0.000 3.061 115 R HA 0.550 4.881 4.340 -0.016 0.000 0.265 115 R C -1.275 175.038 176.300 0.022 0.000 1.003 115 R CA -1.285 54.860 56.100 0.075 0.000 0.871 115 R CB 0.582 30.912 30.300 0.050 0.000 1.458 115 R HN 0.319 nan 8.270 nan 0.000 0.431 116 M N 2.613 122.211 119.600 -0.003 0.000 2.260 116 M HA 0.150 4.620 4.480 -0.016 0.000 0.348 116 M C -0.276 175.992 176.300 -0.054 0.000 1.342 116 M CA 0.940 56.218 55.300 -0.036 0.000 1.040 116 M CB -0.439 32.142 32.600 -0.031 0.000 1.810 116 M HN 0.700 nan 8.290 nan 0.000 0.453 117 N N 1.943 120.579 118.700 -0.108 0.000 2.828 117 N HA -0.143 4.587 4.740 -0.016 0.000 0.248 117 N C -1.373 174.064 175.510 -0.121 0.000 1.044 117 N CA 1.022 53.987 53.050 -0.141 0.000 0.851 117 N CB -1.307 37.125 38.487 -0.092 0.000 1.136 117 N HN 0.482 nan 8.380 nan 0.000 0.572 118 V N -0.242 119.621 119.914 -0.085 0.000 2.501 118 V HA 0.811 4.922 4.120 -0.016 0.000 0.277 118 V C -0.185 175.878 176.094 -0.052 0.000 1.004 118 V CA -0.239 62.051 62.300 -0.016 0.000 0.862 118 V CB 1.591 33.470 31.823 0.093 0.000 1.035 118 V HN 0.372 nan 8.190 nan 0.000 0.448 119 A N 6.491 129.186 122.820 -0.208 0.000 2.604 119 A HA 1.040 5.351 4.320 -0.016 0.000 0.295 119 A C -3.276 174.131 177.584 -0.294 0.000 1.067 119 A CA -1.400 50.358 52.037 -0.465 0.000 0.683 119 A CB 2.626 21.447 19.000 -0.299 0.000 1.281 119 A HN 0.436 nan 8.150 nan 0.000 0.407 120 P HA 0.555 nan 4.420 nan 0.000 0.278 120 P C -0.374 176.989 177.300 0.105 0.000 1.258 120 P CA -0.124 62.925 63.100 -0.086 0.000 0.811 120 P CB 1.606 33.211 31.700 -0.158 0.000 1.063 121 A N 1.123 123.976 122.820 0.054 0.000 2.295 121 A HA 0.483 4.793 4.320 -0.016 0.000 0.318 121 A C 0.030 177.513 177.584 -0.168 0.000 1.134 121 A CA -0.462 51.425 52.037 -0.250 0.000 0.827 121 A CB 0.061 18.772 19.000 -0.482 0.000 1.136 121 A HN 0.617 nan 8.150 nan 0.000 0.493 122 C N 1.528 120.659 119.300 -0.281 0.000 2.536 122 C HA 0.462 4.913 4.460 -0.016 0.000 0.396 122 C C 0.909 175.936 174.990 0.062 0.000 1.279 122 C CA -0.336 58.585 59.018 -0.162 0.000 2.148 122 C CB -0.826 26.652 27.740 -0.436 0.000 2.584 122 C HN 0.749 nan 8.230 nan 0.000 0.579 123 L N 1.375 122.690 121.223 0.152 0.000 2.472 123 L HA 0.449 4.780 4.340 -0.016 0.000 0.256 123 L C 0.377 177.434 176.870 0.313 0.000 1.111 123 L CA -0.317 54.648 54.840 0.209 0.000 0.800 123 L CB 0.516 42.667 42.059 0.153 0.000 1.286 123 L HN 0.660 nan 8.230 nan 0.000 0.479 124 E N -0.095 120.186 120.200 0.136 0.000 2.187 124 E HA 0.184 4.525 4.350 -0.016 0.000 0.268 124 E C 0.185 176.843 176.600 0.096 0.000 0.896 124 E CA -0.577 55.875 56.400 0.088 0.000 0.766 124 E CB 2.015 31.734 29.700 0.031 0.000 1.142 124 E HN 0.352 nan 8.360 nan 0.000 0.408 125 R N 3.032 123.562 120.500 0.049 0.000 2.122 125 R HA -0.241 4.090 4.340 -0.016 0.000 0.236 125 R C 0.612 176.893 176.300 -0.031 0.000 1.129 125 R CA 2.343 58.444 56.100 0.002 0.000 0.925 125 R CB -0.214 30.082 30.300 -0.006 0.000 0.850 125 R HN 0.615 nan 8.270 nan 0.000 0.431 126 D N -0.541 119.853 120.400 -0.010 0.000 2.092 126 D HA -0.206 4.425 4.640 -0.016 0.000 0.193 126 D C 1.517 177.795 176.300 -0.036 0.000 0.994 126 D CA 1.498 55.480 54.000 -0.030 0.000 0.828 126 D CB -0.756 40.039 40.800 -0.008 0.000 0.963 126 D HN 0.451 nan 8.370 nan 0.000 0.450 127 W N 1.861 123.049 121.300 -0.186 0.000 2.358 127 W HA -0.141 4.509 4.660 -0.016 0.000 0.303 127 W C 2.327 178.655 176.519 -0.317 0.000 1.208 127 W CA 2.397 59.591 57.345 -0.251 0.000 1.274 127 W CB -0.341 28.954 29.460 -0.275 0.000 1.138 127 W HN -0.024 nan 8.180 nan 0.000 0.515 128 A N 0.344 122.982 122.820 -0.304 0.000 1.902 128 A HA -0.219 4.091 4.320 -0.016 0.000 0.217 128 A C 1.858 179.127 177.584 -0.526 0.000 1.181 128 A CA 1.913 53.616 52.037 -0.557 0.000 0.623 128 A CB -0.878 17.981 19.000 -0.234 0.000 0.818 128 A HN 0.486 nan 8.150 nan 0.000 0.443 129 E N 0.509 120.492 120.200 -0.361 0.000 2.106 129 E HA -0.095 4.245 4.350 -0.016 0.000 0.192 129 E C 1.311 177.683 176.600 -0.380 0.000 0.984 129 E CA 1.242 57.431 56.400 -0.351 0.000 0.806 129 E CB -0.171 29.383 29.700 -0.243 0.000 0.750 129 E HN 0.665 nan 8.360 nan 0.000 0.458 130 S N 0.779 116.261 115.700 -0.362 0.000 2.767 130 S HA 0.144 4.605 4.470 -0.016 0.000 0.253 130 S C 0.902 175.244 174.600 -0.430 0.000 1.082 130 S CA -0.066 57.935 58.200 -0.332 0.000 1.148 130 S CB -0.292 62.767 63.200 -0.236 0.000 0.808 130 S HN 0.234 nan 8.310 nan 0.000 0.466 131 M N -0.106 119.089 119.600 -0.675 0.000 2.785 131 M HA -0.248 4.223 4.480 -0.016 0.000 0.151 131 M C 1.104 176.776 176.300 -1.047 0.000 0.687 131 M CA 1.752 56.382 55.300 -1.115 0.000 0.550 131 M CB -2.726 29.326 32.600 -0.914 0.000 2.023 131 M HN 0.741 nan 8.290 nan 0.000 0.337 132 T N -3.547 110.646 114.554 -0.602 0.000 3.085 132 T HA 0.237 4.578 4.350 -0.016 0.000 0.264 132 T C 0.687 175.258 174.700 -0.214 0.000 1.019 132 T CA -0.288 61.582 62.100 -0.384 0.000 0.910 132 T CB 0.515 69.203 68.868 -0.300 0.000 1.059 132 T HN 0.326 nan 8.240 nan 0.000 0.542 133 Q N 1.449 121.152 119.800 -0.161 0.000 2.443 133 Q HA 0.283 4.614 4.340 -0.016 0.000 0.232 133 Q C 1.199 177.270 176.000 0.119 0.000 1.026 133 Q CA -0.119 55.690 55.803 0.009 0.000 0.924 133 Q CB 1.294 30.078 28.738 0.076 0.000 1.256 133 Q HN 0.288 nan 8.270 nan 0.000 0.519 134 K N -0.017 120.436 120.400 0.088 0.000 2.002 134 K HA -0.122 4.188 4.320 -0.016 0.000 0.209 134 K C 0.784 177.457 176.600 0.121 0.000 1.048 134 K CA 1.689 58.029 56.287 0.088 0.000 0.930 134 K CB 0.184 32.710 32.500 0.043 0.000 0.714 134 K HN 0.820 nan 8.250 nan 0.000 0.438 135 T N -3.658 110.943 114.554 0.078 0.000 2.804 135 T HA 0.689 5.029 4.350 -0.016 0.000 0.290 135 T C -0.105 174.522 174.700 -0.122 0.000 1.099 135 T CA -0.748 61.322 62.100 -0.051 0.000 1.011 135 T CB 2.049 70.887 68.868 -0.051 0.000 1.291 135 T HN 0.163 nan 8.240 nan 0.000 0.523 136 G N -0.574 108.040 108.800 -0.311 0.000 2.733 136 G HA2 0.718 4.668 3.960 -0.016 0.000 0.288 136 G HA3 0.718 4.668 3.960 -0.016 0.000 0.288 136 G C -1.682 172.995 174.900 -0.372 0.000 1.373 136 G CA -1.061 43.800 45.100 -0.398 0.000 0.895 136 G HN 0.846 nan 8.290 nan 0.000 0.479 137 I N 0.052 120.386 120.570 -0.394 0.000 2.465 137 I HA 0.513 4.674 4.170 -0.016 0.000 0.291 137 I C -0.406 175.572 176.117 -0.231 0.000 1.014 137 I CA -1.010 60.173 61.300 -0.195 0.000 1.093 137 I CB 2.157 40.164 38.000 0.013 0.000 1.267 137 I HN 0.305 nan 8.210 nan 0.000 0.431 138 V N 5.771 125.625 119.914 -0.099 0.000 2.715 138 V HA 0.879 4.990 4.120 -0.016 0.000 0.310 138 V C -0.482 175.635 176.094 0.038 0.000 1.054 138 V CA 0.030 62.344 62.300 0.024 0.000 0.928 138 V CB 2.144 34.066 31.823 0.165 0.000 1.007 138 V HN 0.922 nan 8.190 nan 0.000 0.437 139 S N 3.456 119.191 115.700 0.057 0.000 2.625 139 S HA 1.029 5.489 4.470 -0.016 0.000 0.271 139 S C -0.423 174.161 174.600 -0.026 0.000 1.161 139 S CA -0.121 58.074 58.200 -0.008 0.000 0.820 139 S CB 1.593 64.779 63.200 -0.023 0.000 1.137 139 S HN 2.177 nan 8.310 nan 0.000 0.470 140 G N -0.352 108.364 108.800 -0.141 0.000 2.341 140 G HA2 0.406 4.357 3.960 -0.016 0.000 0.293 140 G HA3 0.406 4.357 3.960 -0.016 0.000 0.293 140 G C -1.319 173.404 174.900 -0.294 0.000 1.298 140 G CA -0.782 44.229 45.100 -0.148 0.000 0.868 140 G HN 0.651 nan 8.290 nan 0.000 0.540 141 F N 1.742 121.686 119.950 -0.010 0.000 2.647 141 F HA 0.433 4.951 4.527 -0.016 0.000 0.300 141 F C 1.753 177.550 175.800 -0.005 0.000 1.106 141 F CA 0.186 58.179 58.000 -0.013 0.000 1.313 141 F CB 0.764 39.754 39.000 -0.018 0.000 1.007 141 F HN 0.653 nan 8.300 nan 0.000 0.536 142 G N 0.460 109.329 108.800 0.113 0.000 2.651 142 G HA2 0.234 4.185 3.960 -0.016 0.000 0.260 142 G HA3 0.234 4.185 3.960 -0.016 0.000 0.260 142 G C 0.110 175.042 174.900 0.053 0.000 1.216 142 G CA -0.787 44.364 45.100 0.086 0.000 0.913 142 G HN 0.192 nan 8.290 nan 0.000 0.535 143 R N -0.869 119.661 120.500 0.050 0.000 2.619 143 R HA 0.037 4.368 4.340 -0.016 0.000 0.268 143 R C 1.387 177.671 176.300 -0.027 0.000 0.990 143 R CA 0.851 56.966 56.100 0.026 0.000 1.092 143 R CB 0.009 30.338 30.300 0.048 0.000 0.935 143 R HN 0.644 nan 8.270 nan 0.000 0.415 144 T N -1.653 112.840 114.554 -0.103 0.000 3.065 144 T HA 0.073 4.413 4.350 -0.016 0.000 0.252 144 T C 0.283 174.721 174.700 -0.437 0.000 1.099 144 T CA 0.378 62.313 62.100 -0.274 0.000 1.063 144 T CB -0.061 68.580 68.868 -0.379 0.000 0.948 144 T HN 0.690 nan 8.240 nan 0.000 0.506 148 K N 0.722 121.179 120.400 0.096 0.000 2.387 148 K HA 0.323 4.634 4.320 -0.016 0.000 0.203 148 K C 0.635 177.291 176.600 0.092 0.000 1.030 148 K CA 0.216 56.548 56.287 0.076 0.000 1.099 148 K CB 1.863 34.393 32.500 0.050 0.000 0.863 148 K HN 0.030 nan 8.250 nan 0.000 0.529 149 G N 1.087 109.970 108.800 0.138 0.000 2.563 149 G HA2 0.205 4.156 3.960 -0.016 0.000 0.283 149 G HA3 0.205 4.156 3.960 -0.016 0.000 0.283 149 G C -0.186 174.767 174.900 0.090 0.000 1.309 149 G CA -0.526 44.661 45.100 0.145 0.000 1.022 149 G HN -0.011 nan 8.290 nan 0.000 0.501 150 R N -0.587 119.958 120.500 0.076 0.000 2.577 150 R HA 0.223 4.554 4.340 -0.016 0.000 0.269 150 R C 0.333 176.663 176.300 0.050 0.000 1.084 150 R CA -0.481 55.654 56.100 0.059 0.000 1.163 150 R CB 0.996 31.328 30.300 0.053 0.000 1.100 150 R HN 0.615 nan 8.270 nan 0.000 0.547 151 Q N 0.100 119.936 119.800 0.059 0.000 2.474 151 Q HA -0.005 4.326 4.340 -0.016 0.000 0.256 151 Q C -0.362 175.681 176.000 0.072 0.000 1.048 151 Q CA 0.668 56.513 55.803 0.071 0.000 0.922 151 Q CB 0.641 29.430 28.738 0.084 0.000 1.288 151 Q HN 0.472 nan 8.270 nan 0.000 0.484 152 S N 0.401 116.158 115.700 0.095 0.000 2.584 152 S HA 0.156 4.616 4.470 -0.016 0.000 0.273 152 S C 0.616 175.330 174.600 0.191 0.000 1.311 152 S CA -0.281 57.979 58.200 0.100 0.000 1.034 152 S CB 0.954 64.189 63.200 0.057 0.000 0.939 152 S HN 0.743 nan 8.310 nan 0.000 0.513 153 T N 3.627 118.268 114.554 0.145 0.000 3.051 153 T HA 0.207 4.548 4.350 -0.016 0.000 0.255 153 T C 0.353 175.203 174.700 0.249 0.000 1.085 153 T CA 0.460 62.654 62.100 0.157 0.000 1.109 153 T CB 0.026 68.942 68.868 0.079 0.000 0.921 153 T HN 0.405 nan 8.240 nan 0.000 0.488 154 R N 1.520 122.129 120.500 0.182 0.000 2.514 154 R HA 0.404 4.735 4.340 -0.016 0.000 0.301 154 R C -0.851 175.374 176.300 -0.125 0.000 0.962 154 R CA -0.962 55.201 56.100 0.106 0.000 0.882 154 R CB 1.397 31.708 30.300 0.018 0.000 1.143 154 R HN 0.146 nan 8.270 nan 0.000 0.452 155 L N 2.779 123.772 121.223 -0.385 0.000 2.462 155 L HA 0.133 4.464 4.340 -0.016 0.000 0.272 155 L C -0.240 176.373 176.870 -0.429 0.000 1.166 155 L CA 0.953 55.237 54.840 -0.928 0.000 0.880 155 L CB 0.123 41.689 42.059 -0.822 0.000 1.142 155 L HN 0.435 nan 8.230 nan 0.000 0.473 156 K N 5.876 126.051 120.400 -0.375 0.000 2.295 156 K HA 0.754 5.065 4.320 -0.016 0.000 0.239 156 K C -0.858 175.647 176.600 -0.159 0.000 0.991 156 K CA -0.844 55.322 56.287 -0.202 0.000 0.845 156 K CB 2.080 34.494 32.500 -0.142 0.000 1.197 156 K HN 0.745 nan 8.250 nan 0.000 0.441 157 M N 0.425 119.965 119.600 -0.099 0.000 2.550 157 M HA 0.621 5.092 4.480 -0.016 0.000 0.292 157 M C -1.586 174.694 176.300 -0.034 0.000 1.221 157 M CA -0.978 54.287 55.300 -0.060 0.000 0.873 157 M CB 2.142 34.710 32.600 -0.054 0.000 1.727 157 M HN 0.482 nan 8.290 nan 0.000 0.459 158 L N 1.212 122.425 121.223 -0.016 0.000 2.482 158 L HA 0.524 4.855 4.340 -0.016 0.000 0.263 158 L C -1.438 175.423 176.870 -0.014 0.000 0.957 158 L CA -0.287 54.548 54.840 -0.007 0.000 0.836 158 L CB 2.683 44.745 42.059 0.006 0.000 1.324 158 L HN 0.987 nan 8.230 nan 0.000 0.406 159 E N 3.074 123.267 120.200 -0.012 0.000 2.152 159 E HA 0.383 4.724 4.350 -0.016 0.000 0.285 159 E C -0.934 175.648 176.600 -0.030 0.000 1.043 159 E CA -0.438 55.946 56.400 -0.028 0.000 0.839 159 E CB 1.349 31.044 29.700 -0.009 0.000 1.069 159 E HN 0.394 nan 8.360 nan 0.000 0.399 160 V N 2.968 122.840 119.914 -0.070 0.000 2.378 160 V HA 0.522 4.633 4.120 -0.016 0.000 0.288 160 V C -2.393 173.637 176.094 -0.107 0.000 1.016 160 V CA -2.653 59.619 62.300 -0.047 0.000 0.840 160 V CB 1.043 32.863 31.823 -0.006 0.000 0.994 160 V HN 0.517 nan 8.190 nan 0.000 0.431 161 P HA 0.184 nan 4.420 nan 0.000 0.271 161 P C -0.877 176.391 177.300 -0.054 0.000 1.218 161 P CA 0.086 63.163 63.100 -0.038 0.000 0.780 161 P CB 0.476 32.190 31.700 0.023 0.000 0.901 162 Y N 0.420 120.724 120.300 0.007 0.000 2.411 162 Y HA 0.141 4.681 4.550 -0.016 0.000 0.333 162 Y C 0.930 176.794 175.900 -0.060 0.000 1.186 162 Y CA 0.372 58.464 58.100 -0.013 0.000 1.381 162 Y CB 0.468 38.885 38.460 -0.072 0.000 1.273 162 Y HN 0.051 nan 8.280 nan 0.000 0.546 163 V N 3.349 123.303 119.914 0.065 0.000 2.483 163 V HA 0.090 4.201 4.120 -0.016 0.000 0.295 163 V C -0.353 175.666 176.094 -0.123 0.000 1.035 163 V CA -1.330 60.877 62.300 -0.156 0.000 0.896 163 V CB 1.633 33.144 31.823 -0.521 0.000 0.986 163 V HN 0.742 nan 8.190 nan 0.000 0.447 164 D N 3.041 123.360 120.400 -0.134 0.000 2.586 164 D HA -0.059 4.572 4.640 -0.016 0.000 0.234 164 D C 1.367 177.610 176.300 -0.094 0.000 1.132 164 D CA 0.467 54.411 54.000 -0.094 0.000 0.860 164 D CB 0.613 41.368 40.800 -0.075 0.000 1.159 164 D HN 0.528 nan 8.370 nan 0.000 0.490 165 R N 3.390 123.855 120.500 -0.059 0.000 2.112 165 R HA -0.299 4.031 4.340 -0.016 0.000 0.242 165 R C 1.650 177.935 176.300 -0.025 0.000 1.137 165 R CA 2.249 58.329 56.100 -0.033 0.000 0.944 165 R CB -0.278 30.005 30.300 -0.028 0.000 0.857 165 R HN 0.612 nan 8.270 nan 0.000 0.435 166 N N -0.626 118.060 118.700 -0.024 0.000 2.188 166 N HA -0.085 4.646 4.740 -0.016 0.000 0.184 166 N C 1.392 176.903 175.510 0.003 0.000 1.018 166 N CA 1.739 54.785 53.050 -0.006 0.000 0.858 166 N CB 0.060 38.543 38.487 -0.007 0.000 0.989 166 N HN 0.151 nan 8.380 nan 0.000 0.426 167 S N -0.930 114.761 115.700 -0.015 0.000 2.399 167 S HA -0.139 4.322 4.470 -0.016 0.000 0.231 167 S C 2.207 176.832 174.600 0.042 0.000 1.022 167 S CA 0.922 59.129 58.200 0.011 0.000 0.983 167 S CB -0.602 62.586 63.200 -0.020 0.000 0.803 167 S HN 0.610 nan 8.310 nan 0.000 0.480 168 c N 2.103 120.679 118.600 -0.039 0.000 2.486 168 c HA 0.106 4.667 4.570 -0.016 0.000 0.279 168 c C 2.474 176.620 174.090 0.093 0.000 1.302 168 c CA 0.546 56.881 56.329 0.010 0.000 1.720 168 c CB -0.997 41.457 42.510 -0.093 0.000 2.030 168 c HN 0.507 nan 8.230 nan 0.000 0.490 169 K N 0.355 120.791 120.400 0.059 0.000 2.103 169 K HA -0.130 4.181 4.320 -0.016 0.000 0.207 169 K C 1.865 178.513 176.600 0.080 0.000 1.048 169 K CA 1.462 57.794 56.287 0.075 0.000 0.930 169 K CB -0.290 32.241 32.500 0.053 0.000 0.716 169 K HN 0.529 nan 8.250 nan 0.000 0.444 170 L N 0.825 122.090 121.223 0.071 0.000 2.093 170 L HA -0.177 4.153 4.340 -0.016 0.000 0.208 170 L C 2.590 179.506 176.870 0.078 0.000 1.085 170 L CA 1.376 56.255 54.840 0.064 0.000 0.755 170 L CB -0.455 41.638 42.059 0.056 0.000 0.904 170 L HN 0.261 nan 8.230 nan 0.000 0.435 171 S N -1.784 113.993 115.700 0.127 0.000 2.453 171 S HA -0.074 4.387 4.470 -0.016 0.000 0.231 171 S C 1.203 175.863 174.600 0.099 0.000 1.005 171 S CA 0.403 58.680 58.200 0.129 0.000 0.949 171 S CB -0.264 63.090 63.200 0.255 0.000 0.774 171 S HN 0.315 nan 8.310 nan 0.000 0.510 172 S N 0.440 116.216 115.700 0.128 0.000 2.554 172 S HA 0.443 4.904 4.470 -0.016 0.000 0.278 172 S C 0.759 175.393 174.600 0.058 0.000 1.242 172 S CA -0.520 57.773 58.200 0.154 0.000 1.051 172 S CB 1.296 64.658 63.200 0.270 0.000 0.986 172 S HN 0.329 nan 8.310 nan 0.000 0.502 173 S N 3.076 118.747 115.700 -0.049 0.000 2.527 173 S HA 0.255 4.716 4.470 -0.016 0.000 0.222 173 S C -0.363 173.895 174.600 -0.570 0.000 0.985 173 S CA 0.211 58.191 58.200 -0.368 0.000 0.921 173 S CB -0.299 62.538 63.200 -0.606 0.000 0.772 173 S HN 0.661 nan 8.310 nan 0.000 0.529 174 F N 0.244 120.242 119.950 0.080 0.000 2.598 174 F HA 0.517 5.033 4.527 -0.018 0.000 0.327 174 F C 0.143 176.000 175.800 0.095 0.000 1.057 174 F CA -1.622 56.386 58.000 0.014 0.000 0.957 174 F CB 0.634 39.526 39.000 -0.180 0.000 1.278 174 F HN -0.103 nan 8.300 nan 0.000 0.484 175 I N 3.205 123.925 120.570 0.249 0.000 2.710 175 I HA 0.084 4.244 4.170 -0.016 0.000 0.286 175 I C -0.704 175.574 176.117 0.268 0.000 1.181 175 I CA -0.001 61.417 61.300 0.196 0.000 1.430 175 I CB 0.293 38.371 38.000 0.132 0.000 1.367 175 I HN 0.271 nan 8.210 nan 0.000 0.577 176 I N 7.599 128.302 120.570 0.222 0.000 2.412 176 I HA 0.119 4.280 4.170 -0.016 0.000 0.279 176 I C 0.810 177.011 176.117 0.140 0.000 1.063 176 I CA -0.299 61.134 61.300 0.221 0.000 1.193 176 I CB 0.203 38.298 38.000 0.158 0.000 1.370 176 I HN 0.586 nan 8.210 nan 0.000 0.479 177 T N 2.591 117.228 114.554 0.138 0.000 2.701 177 T HA 0.029 4.369 4.350 -0.016 0.000 0.303 177 T C 1.287 176.006 174.700 0.031 0.000 1.030 177 T CA -0.269 61.875 62.100 0.073 0.000 1.010 177 T CB 0.816 69.717 68.868 0.056 0.000 1.007 177 T HN 0.621 nan 8.240 nan 0.000 0.532 178 Q N 0.751 120.539 119.800 -0.020 0.000 2.515 178 Q HA -0.072 4.259 4.340 -0.016 0.000 0.212 178 Q C 0.356 176.294 176.000 -0.103 0.000 0.970 178 Q CA 0.970 56.740 55.803 -0.054 0.000 0.941 178 Q CB -0.374 28.322 28.738 -0.070 0.000 0.998 178 Q HN 0.701 nan 8.270 nan 0.000 0.518 179 N N 0.351 118.980 118.700 -0.117 0.000 2.251 179 N HA 0.263 4.993 4.740 -0.016 0.000 0.217 179 N C -0.169 175.384 175.510 0.071 0.000 1.124 179 N CA 0.223 53.210 53.050 -0.105 0.000 0.843 179 N CB 0.466 38.822 38.487 -0.218 0.000 1.024 179 N HN 0.335 nan 8.380 nan 0.000 0.501 180 M N 0.138 119.786 119.600 0.080 0.000 2.658 180 M HA 0.533 5.004 4.480 -0.016 0.000 0.295 180 M C -1.136 175.255 176.300 0.151 0.000 1.248 180 M CA -1.060 54.292 55.300 0.086 0.000 0.843 180 M CB 2.575 35.218 32.600 0.071 0.000 1.749 180 M HN -0.059 nan 8.290 nan 0.000 0.464 181 F N -0.963 118.982 119.950 -0.008 0.000 2.711 181 F HA 0.892 5.410 4.527 -0.015 0.000 0.313 181 F C -1.775 174.021 175.800 -0.007 0.000 1.141 181 F CA -1.261 56.725 58.000 -0.023 0.000 0.941 181 F CB 0.927 39.908 39.000 -0.031 0.000 1.349 181 F HN 0.652 nan 8.300 nan 0.000 0.464 182 c N 1.582 120.283 118.600 0.168 0.000 2.614 182 c HA 1.045 5.605 4.570 -0.016 0.000 0.320 182 c C -0.077 174.101 174.090 0.148 0.000 1.200 182 c CA -0.316 56.030 56.329 0.028 0.000 1.700 182 c CB 0.747 43.215 42.510 -0.070 0.000 2.275 182 c HN 1.219 nan 8.230 nan 0.000 0.492 183 A N 0.852 123.751 122.820 0.131 0.000 2.606 183 A HA 1.008 5.319 4.320 -0.016 0.000 0.293 183 A C -0.154 177.542 177.584 0.188 0.000 1.082 183 A CA 0.381 52.475 52.037 0.095 0.000 0.685 183 A CB 1.161 20.121 19.000 -0.067 0.000 1.284 183 A HN 2.616 nan 8.150 nan 0.000 0.408 184 G N -0.457 108.430 108.800 0.147 0.000 2.250 184 G HA2 0.328 4.278 3.960 -0.016 0.000 0.196 184 G HA3 0.328 4.278 3.960 -0.016 0.000 0.196 184 G C 1.020 176.059 174.900 0.231 0.000 1.308 184 G CA 0.749 45.965 45.100 0.193 0.000 1.207 184 G HN 2.173 nan 8.290 nan 0.000 0.505 185 T N -0.432 114.099 114.554 -0.039 0.000 2.812 185 T HA -0.266 4.075 4.350 -0.016 0.000 0.261 185 T C 1.309 176.002 174.700 -0.012 0.000 1.031 185 T CA 2.320 64.400 62.100 -0.034 0.000 1.158 185 T CB -0.430 68.428 68.868 -0.017 0.000 0.836 185 T HN 0.744 nan 8.240 nan 0.000 0.488 186 K N 1.721 122.125 120.400 0.007 0.000 2.530 186 K HA -0.068 4.242 4.320 -0.016 0.000 0.280 186 K C 0.229 176.839 176.600 0.016 0.000 1.004 186 K CA 0.063 56.360 56.287 0.016 0.000 1.071 186 K CB 0.283 32.800 32.500 0.028 0.000 0.876 186 K HN 0.201 nan 8.250 nan 0.000 0.487 187 Q N 3.930 123.743 119.800 0.021 0.000 3.151 187 Q HA 0.022 4.353 4.340 -0.016 0.000 0.277 187 Q C -0.887 175.136 176.000 0.038 0.000 1.343 187 Q CA 0.794 56.615 55.803 0.030 0.000 0.925 187 Q CB -0.193 28.568 28.738 0.039 0.000 1.771 187 Q HN 0.470 nan 8.270 nan 0.000 0.514 188 E N 0.734 120.954 120.200 0.033 0.000 2.290 188 E HA 0.490 4.830 4.350 -0.016 0.000 0.274 188 E C -1.241 175.383 176.600 0.040 0.000 0.889 188 E CA -0.507 55.914 56.400 0.034 0.000 0.760 188 E CB 1.936 31.655 29.700 0.032 0.000 1.206 188 E HN 0.075 nan 8.360 nan 0.000 0.419 189 D N 0.506 120.930 120.400 0.040 0.000 2.926 189 D HA 0.376 5.007 4.640 -0.016 0.000 0.272 189 D C -1.389 174.935 176.300 0.041 0.000 1.172 189 D CA -0.298 53.731 54.000 0.050 0.000 0.731 189 D CB 1.197 42.016 40.800 0.031 0.000 1.282 189 D HN 0.454 nan 8.370 nan 0.000 0.430 190 A N 0.051 122.900 122.820 0.048 0.000 2.251 190 A HA 0.760 5.071 4.320 -0.016 0.000 0.278 190 A C 0.232 177.820 177.584 0.006 0.000 1.206 190 A CA 0.234 52.290 52.037 0.031 0.000 0.822 190 A CB 0.397 19.411 19.000 0.022 0.000 1.187 190 A HN 0.900 nan 8.150 nan 0.000 0.504 191 c N -2.791 115.816 118.600 0.011 0.000 3.253 191 c HA 0.423 4.984 4.570 -0.016 0.000 0.362 191 c C -0.614 173.505 174.090 0.048 0.000 1.487 191 c CA -0.548 55.795 56.329 0.024 0.000 1.179 191 c CB 0.394 42.922 42.510 0.031 0.000 1.660 191 c HN 1.018 nan 8.230 nan 0.000 0.438 192 Q N 0.407 120.247 119.800 0.066 0.000 2.286 192 Q HA 0.383 4.714 4.340 -0.016 0.000 0.290 192 Q C 1.115 177.173 176.000 0.097 0.000 1.049 192 Q CA 1.959 57.820 55.803 0.096 0.000 0.923 192 Q CB 0.320 29.116 28.738 0.098 0.000 1.183 192 Q HN 1.587 nan 8.270 nan 0.000 0.383 193 G N 3.650 112.519 108.800 0.115 0.000 2.313 193 G HA2 -0.209 3.741 3.960 -0.016 0.000 0.215 193 G HA3 -0.209 3.741 3.960 -0.016 0.000 0.215 193 G C 0.449 175.401 174.900 0.088 0.000 1.023 193 G CA 0.190 45.355 45.100 0.107 0.000 0.626 193 G HN 0.721 nan 8.290 nan 0.000 0.503 194 D N 1.520 121.966 120.400 0.078 0.000 2.323 194 D HA 0.162 4.793 4.640 -0.016 0.000 0.209 194 D C 1.379 177.718 176.300 0.064 0.000 0.973 194 D CA 0.924 54.963 54.000 0.065 0.000 0.874 194 D CB 0.008 40.839 40.800 0.051 0.000 0.930 194 D HN 0.456 nan 8.370 nan 0.000 0.521 195 S N -0.194 115.555 115.700 0.082 0.000 2.573 195 S HA 0.270 4.730 4.470 -0.016 0.000 0.297 195 S C 1.622 176.235 174.600 0.023 0.000 1.280 195 S CA 0.549 58.814 58.200 0.108 0.000 1.061 195 S CB 0.896 64.242 63.200 0.243 0.000 0.812 195 S HN 0.456 nan 8.310 nan 0.000 0.500 196 G N 1.972 110.789 108.800 0.028 0.000 2.225 196 G HA2 -0.191 3.760 3.960 -0.016 0.000 0.254 196 G HA3 -0.191 3.760 3.960 -0.016 0.000 0.254 196 G C 0.483 175.409 174.900 0.042 0.000 0.988 196 G CA 0.026 45.117 45.100 -0.016 0.000 0.625 196 G HN 1.191 nan 8.290 nan 0.000 0.527 197 G N 0.732 109.574 108.800 0.070 0.000 2.683 197 G HA2 0.540 4.491 3.960 -0.016 0.000 0.260 197 G HA3 0.540 4.491 3.960 -0.016 0.000 0.260 197 G C -1.962 173.036 174.900 0.164 0.000 1.238 197 G CA -0.100 45.065 45.100 0.108 0.000 0.934 197 G HN 0.364 nan 8.290 nan 0.000 0.534 198 P HA 0.162 nan 4.420 nan 0.000 0.284 198 P C -0.960 176.465 177.300 0.208 0.000 1.253 198 P CA -0.098 63.118 63.100 0.194 0.000 0.800 198 P CB 1.183 33.007 31.700 0.206 0.000 0.961 199 H N 3.194 122.341 119.070 0.129 0.000 2.727 199 H HA 0.469 5.016 4.556 -0.015 0.000 0.330 199 H C -1.251 174.101 175.328 0.040 0.000 0.986 199 H CA -0.684 55.400 56.048 0.059 0.000 1.251 199 H CB 1.308 31.074 29.762 0.007 0.000 1.493 199 H HN 0.236 nan 8.280 nan 0.000 0.515 200 V N 2.548 122.304 119.914 -0.265 0.000 3.074 200 V HA 0.718 4.828 4.120 -0.016 0.000 0.314 200 V C -0.452 175.582 176.094 -0.099 0.000 1.117 200 V CA -0.760 61.480 62.300 -0.100 0.000 1.014 200 V CB 1.969 33.679 31.823 -0.188 0.000 1.057 200 V HN 0.717 nan 8.190 nan 0.000 0.438 201 T N 2.413 117.002 114.554 0.059 0.000 2.848 201 T HA 0.527 4.868 4.350 -0.016 0.000 0.285 201 T C -0.459 174.276 174.700 0.059 0.000 0.995 201 T CA -0.473 61.669 62.100 0.071 0.000 0.970 201 T CB 1.439 70.389 68.868 0.137 0.000 0.976 201 T HN 0.976 nan 8.240 nan 0.000 0.441 202 R N 2.709 123.152 120.500 -0.095 0.000 2.308 202 R HA 0.529 4.860 4.340 -0.016 0.000 0.305 202 R C -1.523 174.775 176.300 -0.004 0.000 1.053 202 R CA -0.424 55.451 56.100 -0.375 0.000 0.957 202 R CB 0.395 30.280 30.300 -0.690 0.000 1.022 202 R HN 0.566 nan 8.270 nan 0.000 0.461 203 F N 4.793 124.712 119.950 -0.051 0.000 2.612 203 F HA 0.267 4.785 4.527 -0.016 0.000 0.332 203 F C -0.590 175.270 175.800 0.099 0.000 1.167 203 F CA -0.692 57.353 58.000 0.076 0.000 0.970 203 F CB 0.998 40.128 39.000 0.218 0.000 1.234 203 F HN 0.754 nan 8.300 nan 0.000 0.453 204 K N 5.232 125.344 120.400 -0.479 0.000 3.148 204 K HA -0.240 4.071 4.320 -0.016 0.000 0.267 204 K C -0.387 176.143 176.600 -0.117 0.000 0.996 204 K CA 1.149 57.237 56.287 -0.332 0.000 0.737 204 K CB -1.008 31.262 32.500 -0.383 0.000 1.308 204 K HN 0.881 nan 8.250 nan 0.000 0.470 205 D N -1.866 118.462 120.400 -0.121 0.000 3.041 205 D HA -0.127 4.504 4.640 -0.016 0.000 0.220 205 D C -0.591 175.711 176.300 0.004 0.000 1.157 205 D CA 1.921 55.892 54.000 -0.048 0.000 0.876 205 D CB -1.009 39.799 40.800 0.013 0.000 1.107 205 D HN 0.432 nan 8.370 nan 0.000 0.422 206 T N 0.535 115.056 114.554 -0.054 0.000 2.879 206 T HA 0.446 4.787 4.350 -0.016 0.000 0.290 206 T C -0.449 174.128 174.700 -0.205 0.000 0.993 206 T CA -0.498 61.581 62.100 -0.035 0.000 0.975 206 T CB 1.147 70.027 68.868 0.019 0.000 0.981 206 T HN -0.117 nan 8.240 nan 0.000 0.439 207 Y N 2.260 122.388 120.300 -0.287 0.000 2.326 207 Y HA 0.590 5.130 4.550 -0.016 0.000 0.337 207 Y C -0.207 175.312 175.900 -0.635 0.000 1.023 207 Y CA -1.182 56.692 58.100 -0.376 0.000 1.143 207 Y CB 0.547 38.644 38.460 -0.604 0.000 1.183 207 Y HN 0.539 nan 8.280 nan 0.000 0.485 208 F N 1.778 121.698 119.950 -0.050 0.000 2.480 208 F HA 0.461 4.978 4.527 -0.016 0.000 0.329 208 F C 0.010 175.777 175.800 -0.056 0.000 1.091 208 F CA -1.343 56.641 58.000 -0.026 0.000 0.972 208 F CB 1.397 40.453 39.000 0.093 0.000 1.150 208 F HN 0.207 nan 8.300 nan 0.000 0.467 209 V N 2.887 122.862 119.914 0.102 0.000 2.572 209 V HA 0.250 4.361 4.120 -0.016 0.000 0.291 209 V C 0.467 176.682 176.094 0.200 0.000 1.039 209 V CA 0.730 63.090 62.300 0.100 0.000 1.055 209 V CB 0.818 32.694 31.823 0.088 0.000 0.969 209 V HN 1.011 nan 8.190 nan 0.000 0.482 210 T N 2.610 117.326 114.554 0.270 0.000 2.986 210 T HA 0.535 4.875 4.350 -0.016 0.000 0.264 210 T C 0.559 175.459 174.700 0.333 0.000 0.964 210 T CA 0.344 62.600 62.100 0.259 0.000 0.895 210 T CB 0.430 69.462 68.868 0.274 0.000 1.163 210 T HN 1.284 nan 8.240 nan 0.000 0.517 211 G N 0.528 109.588 108.800 0.433 0.000 2.649 211 G HA2 0.663 4.613 3.960 -0.016 0.000 0.290 211 G HA3 0.663 4.613 3.960 -0.016 0.000 0.290 211 G C -2.142 172.984 174.900 0.377 0.000 1.426 211 G CA -0.932 44.433 45.100 0.441 0.000 0.794 211 G HN 0.293 nan 8.290 nan 0.000 0.483 212 I N 0.812 121.575 120.570 0.322 0.000 2.447 212 I HA 0.261 4.421 4.170 -0.016 0.000 0.287 212 I C 0.112 176.356 176.117 0.212 0.000 1.023 212 I CA -1.008 60.440 61.300 0.247 0.000 1.083 212 I CB 2.243 40.337 38.000 0.157 0.000 1.245 212 I HN 0.189 nan 8.210 nan 0.000 0.434 213 V N 5.421 125.456 119.914 0.202 0.000 2.506 213 V HA -0.085 4.025 4.120 -0.016 0.000 0.296 213 V C 0.955 177.018 176.094 -0.053 0.000 1.004 213 V CA 0.900 63.164 62.300 -0.059 0.000 1.150 213 V CB 0.741 32.575 31.823 0.017 0.000 0.911 213 V HN 0.965 nan 8.190 nan 0.000 0.476 214 S N 5.250 120.812 115.700 -0.229 0.000 2.877 214 S HA 0.352 4.813 4.470 -0.016 0.000 0.230 214 S C 0.073 174.730 174.600 0.095 0.000 0.999 214 S CA 0.252 58.488 58.200 0.060 0.000 0.866 214 S CB 0.436 63.665 63.200 0.049 0.000 0.819 214 S HN 0.901 nan 8.310 nan 0.000 0.607 215 W N -0.709 120.371 121.300 -0.367 0.000 2.799 215 W HA 0.579 5.234 4.660 -0.008 0.000 0.416 215 W C -0.559 175.736 176.519 -0.374 0.000 1.108 215 W CA -0.438 56.630 57.345 -0.461 0.000 1.169 215 W CB 0.220 29.092 29.460 -0.980 0.000 1.471 215 W HN 0.515 nan 8.180 nan 0.000 0.586 216 G N 0.005 108.873 108.800 0.112 0.000 2.441 216 G HA2 0.412 4.363 3.960 -0.016 0.000 0.294 216 G HA3 0.412 4.363 3.960 -0.016 0.000 0.294 216 G C -2.164 172.896 174.900 0.267 0.000 1.393 216 G CA -0.949 44.167 45.100 0.026 0.000 0.796 216 G HN 0.408 nan 8.290 nan 0.000 0.494 217 E N 0.582 120.913 120.200 0.220 0.000 2.028 217 E HA 0.485 4.826 4.350 -0.016 0.000 0.266 217 E C 0.647 177.312 176.600 0.107 0.000 0.962 217 E CA 0.424 56.954 56.400 0.218 0.000 0.784 217 E CB 1.048 30.909 29.700 0.268 0.000 1.114 217 E HN 1.471 nan 8.360 nan 0.000 0.414 221 A N 1.907 124.729 122.820 0.003 0.000 2.860 221 A HA -0.228 4.082 4.320 -0.016 0.000 0.267 221 A C 1.166 178.738 177.584 -0.020 0.000 1.421 221 A CA 1.956 53.992 52.037 -0.001 0.000 0.831 221 A CB -1.368 17.648 19.000 0.026 0.000 1.041 221 A HN 0.922 nan 8.150 nan 0.000 0.623 222 R N -0.903 119.576 120.500 -0.035 0.000 0.606 222 R HA 0.332 4.662 4.340 -0.016 0.000 0.045 222 R C 2.020 178.266 176.300 -0.090 0.000 0.455 222 R CA 0.413 56.486 56.100 -0.045 0.000 2.173 222 R CB -0.675 29.606 30.300 -0.031 0.000 0.492 222 R HN 1.372 nan 8.270 nan 0.000 0.806 223 G N 1.492 110.167 108.800 -0.209 0.000 2.374 223 G HA2 -0.306 3.645 3.960 -0.016 0.000 0.322 223 G HA3 -0.306 3.645 3.960 -0.016 0.000 0.322 223 G C -0.108 174.594 174.900 -0.329 0.000 0.986 223 G CA 1.296 46.259 45.100 -0.229 0.000 0.712 223 G HN 0.171 nan 8.290 nan 0.000 0.525 224 K N -0.948 119.201 120.400 -0.420 0.000 2.316 224 K HA 0.624 4.934 4.320 -0.016 0.000 0.251 224 K C -0.823 175.454 176.600 -0.539 0.000 0.934 224 K CA -0.748 55.332 56.287 -0.345 0.000 0.802 224 K CB 1.772 34.195 32.500 -0.129 0.000 1.171 224 K HN 0.137 nan 8.250 nan 0.000 0.426 225 Y N -0.992 119.284 120.300 -0.040 0.000 2.675 225 Y HA 0.544 5.084 4.550 -0.016 0.000 0.328 225 Y C 1.092 176.904 175.900 -0.147 0.000 1.092 225 Y CA -0.959 57.104 58.100 -0.061 0.000 1.190 225 Y CB 1.215 39.648 38.460 -0.046 0.000 1.350 225 Y HN 0.661 nan 8.280 nan 0.000 0.525 226 G N 1.356 110.201 108.800 0.075 0.000 2.338 226 G HA2 0.550 4.500 3.960 -0.016 0.000 0.298 226 G HA3 0.550 4.500 3.960 -0.016 0.000 0.298 226 G C -1.037 173.653 174.900 -0.350 0.000 1.140 226 G CA -0.449 44.554 45.100 -0.161 0.000 0.860 226 G HN 0.330 nan 8.290 nan 0.000 0.470 227 I N 1.993 122.065 120.570 -0.831 0.000 2.354 227 I HA 0.370 4.531 4.170 -0.016 0.000 0.292 227 I C -0.925 174.539 176.117 -1.089 0.000 0.989 227 I CA -1.042 59.663 61.300 -0.991 0.000 1.188 227 I CB 0.988 37.957 38.000 -1.719 0.000 1.342 227 I HN 0.346 nan 8.210 nan 0.000 0.457 228 Y N 2.614 122.413 120.300 -0.835 0.000 2.509 228 Y HA 0.392 4.933 4.550 -0.014 0.000 0.341 228 Y C 0.885 176.467 175.900 -0.529 0.000 1.038 228 Y CA -0.976 56.682 58.100 -0.737 0.000 1.089 228 Y CB 1.436 39.202 38.460 -1.156 0.000 1.241 228 Y HN 0.412 nan 8.280 nan 0.000 0.468 229 T N 2.090 116.626 114.554 -0.030 0.000 2.834 229 T HA 0.068 4.408 4.350 -0.016 0.000 0.298 229 T C 0.079 174.949 174.700 0.284 0.000 0.966 229 T CA -0.553 61.622 62.100 0.126 0.000 1.141 229 T CB 0.084 69.036 68.868 0.139 0.000 0.905 229 T HN 0.395 nan 8.240 nan 0.000 0.535 230 K N 4.061 124.677 120.400 0.360 0.000 2.110 230 K HA 0.160 4.471 4.320 -0.016 0.000 0.260 230 K C 1.114 177.905 176.600 0.318 0.000 1.126 230 K CA -0.278 56.270 56.287 0.433 0.000 1.005 230 K CB -0.314 32.334 32.500 0.247 0.000 1.336 230 K HN 0.388 nan 8.250 nan 0.000 0.369 231 V N 2.746 122.865 119.914 0.343 0.000 2.380 231 V HA -0.303 3.808 4.120 -0.016 0.000 0.251 231 V C 2.229 178.449 176.094 0.210 0.000 1.063 231 V CA 2.462 64.951 62.300 0.314 0.000 1.055 231 V CB -0.725 31.261 31.823 0.272 0.000 0.657 231 V HN 0.966 nan 8.190 nan 0.000 0.455 232 T N -1.380 113.225 114.554 0.086 0.000 2.946 232 T HA -0.119 4.221 4.350 -0.016 0.000 0.271 232 T C 1.612 176.286 174.700 -0.043 0.000 1.104 232 T CA 1.306 63.412 62.100 0.010 0.000 1.114 232 T CB -0.374 68.446 68.868 -0.080 0.000 0.867 232 T HN 0.506 nan 8.240 nan 0.000 0.513 233 A N -0.087 122.651 122.820 -0.136 0.000 2.218 233 A HA 0.490 4.800 4.320 -0.016 0.000 0.209 233 A C 0.987 178.234 177.584 -0.562 0.000 1.168 233 A CA -0.074 51.723 52.037 -0.399 0.000 0.804 233 A CB -0.390 18.234 19.000 -0.626 0.000 0.834 233 A HN 0.536 nan 8.150 nan 0.000 0.482 234 F N -1.310 118.699 119.950 0.099 0.000 2.814 234 F HA 0.294 4.812 4.527 -0.016 0.000 0.326 234 F C 1.032 176.995 175.800 0.271 0.000 1.159 234 F CA -0.530 57.587 58.000 0.195 0.000 1.234 234 F CB 0.532 39.611 39.000 0.132 0.000 1.016 234 F HN -0.008 nan 8.300 nan 0.000 0.510 235 L N 0.401 121.798 121.223 0.291 0.000 2.093 235 L HA -0.096 4.235 4.340 -0.016 0.000 0.208 235 L C 2.262 179.269 176.870 0.228 0.000 1.085 235 L CA 1.632 56.614 54.840 0.238 0.000 0.755 235 L CB -0.801 41.347 42.059 0.148 0.000 0.904 235 L HN 0.126 nan 8.230 nan 0.000 0.435 236 K N -2.219 118.315 120.400 0.224 0.000 2.148 236 K HA -0.226 4.084 4.320 -0.016 0.000 0.204 236 K C 2.079 178.819 176.600 0.234 0.000 1.050 236 K CA 1.286 57.684 56.287 0.185 0.000 0.942 236 K CB -0.249 32.348 32.500 0.161 0.000 0.724 236 K HN 0.304 nan 8.250 nan 0.000 0.446 237 W N 1.457 122.864 121.300 0.178 0.000 2.379 237 W HA -0.107 4.544 4.660 -0.015 0.000 0.307 237 W C 1.499 178.082 176.519 0.107 0.000 1.200 237 W CA 1.209 58.664 57.345 0.184 0.000 1.297 237 W CB -0.121 29.562 29.460 0.372 0.000 1.140 237 W HN -0.097 nan 8.180 nan 0.000 0.507 238 I N 0.521 121.335 120.570 0.408 0.000 2.226 238 I HA -0.323 3.837 4.170 -0.016 0.000 0.245 238 I C 1.972 178.038 176.117 -0.086 0.000 1.100 238 I CA 2.007 63.403 61.300 0.160 0.000 1.374 238 I CB -0.647 37.515 38.000 0.270 0.000 1.057 238 I HN -0.083 nan 8.210 nan 0.000 0.413 239 D N 0.474 120.869 120.400 -0.008 0.000 2.123 239 D HA -0.170 4.460 4.640 -0.016 0.000 0.196 239 D C 2.388 178.604 176.300 -0.140 0.000 0.992 239 D CA 1.257 55.225 54.000 -0.054 0.000 0.833 239 D CB 0.049 40.854 40.800 0.009 0.000 0.954 239 D HN 0.160 nan 8.370 nan 0.000 0.455 240 R N -0.143 120.254 120.500 -0.171 0.000 2.066 240 R HA -0.026 4.305 4.340 -0.016 0.000 0.232 240 R C 2.389 178.490 176.300 -0.332 0.000 1.131 240 R CA 1.298 57.266 56.100 -0.221 0.000 0.955 240 R CB -0.282 29.883 30.300 -0.224 0.000 0.851 240 R HN 0.083 nan 8.270 nan 0.000 0.432 241 S N 1.121 116.503 115.700 -0.530 0.000 2.400 241 S HA -0.100 4.361 4.470 -0.016 0.000 0.232 241 S C 1.609 175.880 174.600 -0.548 0.000 1.025 241 S CA 1.183 59.038 58.200 -0.575 0.000 0.993 241 S CB -0.061 62.628 63.200 -0.850 0.000 0.808 241 S HN 0.279 nan 8.310 nan 0.000 0.478 242 M N 0.710 119.922 119.600 -0.646 0.000 2.654 242 M HA 0.164 4.634 4.480 -0.016 0.000 0.217 242 M C 0.949 177.056 176.300 -0.321 0.000 1.183 242 M CA 0.528 55.236 55.300 -0.986 0.000 0.991 242 M CB 0.106 32.280 32.600 -0.709 0.000 1.749 242 M HN -0.069 nan 8.290 nan 0.000 0.475 243 K N 0.495 120.790 120.400 -0.174 0.000 2.684 243 K HA 0.186 4.497 4.320 -0.016 0.000 0.189 243 K C -0.643 175.934 176.600 -0.037 0.000 1.154 243 K CA 0.278 56.538 56.287 -0.045 0.000 1.109 243 K CB 0.837 33.303 32.500 -0.058 0.000 0.826 243 K HN 0.288 nan 8.250 nan 0.000 0.501 244 T N 0.000 114.539 114.554 -0.025 0.000 3.816 244 T HA 0.000 4.341 4.350 -0.016 0.000 0.228 244 T CA 0.000 62.084 62.100 -0.028 0.000 1.349 244 T CB 0.000 68.819 68.868 -0.081 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658