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 2bqw_1_B 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 GEXGcARGKY 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 0.000 176.077 176.117 -0.067 0.000 1.063 16 I CA 0.000 61.278 61.300 -0.037 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 17 V N 5.927 125.806 119.914 -0.059 0.000 2.353 17 V HA 0.798 4.916 4.120 -0.004 0.000 0.264 17 V C 0.993 177.046 176.094 -0.068 0.000 1.049 17 V CA 0.925 63.168 62.300 -0.095 0.000 0.896 17 V CB 0.372 32.163 31.823 -0.053 0.000 1.025 17 V HN 1.161 nan 8.190 nan 0.000 0.475 18 G N 4.043 112.789 108.800 -0.089 0.000 2.475 18 G HA2 0.378 4.336 3.960 -0.004 0.000 0.223 18 G HA3 0.378 4.336 3.960 -0.004 0.000 0.223 18 G C 0.475 175.347 174.900 -0.046 0.000 1.201 18 G CA -0.313 44.757 45.100 -0.051 0.000 0.962 18 G HN 2.127 nan 8.290 nan 0.000 0.586 19 G N -1.554 107.228 108.800 -0.030 0.000 2.641 19 G HA2 0.305 4.263 3.960 -0.004 0.000 0.254 19 G HA3 0.305 4.263 3.960 -0.004 0.000 0.254 19 G C -0.163 174.715 174.900 -0.036 0.000 1.315 19 G CA 1.257 46.338 45.100 -0.032 0.000 0.907 19 G HN 1.718 nan 8.290 nan 0.000 0.572 20 Q N 0.123 119.898 119.800 -0.043 0.000 2.528 20 Q HA 0.504 4.842 4.340 -0.004 0.000 0.289 20 Q C 0.201 176.163 176.000 -0.064 0.000 1.091 20 Q CA -0.414 55.362 55.803 -0.044 0.000 0.797 20 Q CB 1.451 30.167 28.738 -0.037 0.000 1.466 20 Q HN 0.984 nan 8.270 nan 0.000 0.436 21 E N -0.644 119.518 120.200 -0.063 0.000 2.343 21 E HA 0.334 4.682 4.350 -0.004 0.000 0.269 21 E C -0.677 175.863 176.600 -0.100 0.000 1.047 21 E CA -0.539 55.811 56.400 -0.084 0.000 0.874 21 E CB 0.784 30.447 29.700 -0.061 0.000 1.033 21 E HN 0.362 nan 8.360 nan 0.000 0.409 22 c N 3.915 122.431 118.600 -0.140 0.000 2.624 22 c HA 0.148 4.715 4.570 -0.004 0.000 0.397 22 c C 0.445 174.456 174.090 -0.132 0.000 1.331 22 c CA -0.549 55.684 56.329 -0.161 0.000 1.716 22 c CB -0.942 41.432 42.510 -0.227 0.000 2.452 22 c HN 0.548 nan 8.230 nan 0.000 0.586 23 K N 2.116 122.445 120.400 -0.118 0.000 2.202 23 K HA 0.113 4.431 4.320 -0.004 0.000 0.264 23 K C 0.077 176.610 176.600 -0.112 0.000 1.010 23 K CA -0.294 55.937 56.287 -0.094 0.000 0.940 23 K CB 0.380 32.836 32.500 -0.073 0.000 0.983 23 K HN 0.683 nan 8.250 nan 0.000 0.475 24 D N 0.490 120.839 120.400 -0.085 0.000 2.660 24 D HA -0.017 4.621 4.640 -0.004 0.000 0.253 24 D C 1.043 177.277 176.300 -0.111 0.000 1.256 24 D CA 2.101 56.049 54.000 -0.086 0.000 0.914 24 D CB -0.295 40.470 40.800 -0.057 0.000 1.137 24 D HN 0.687 nan 8.370 nan 0.000 0.542 25 G N 3.569 112.277 108.800 -0.154 0.000 2.279 25 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.223 25 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.223 25 G C 1.142 175.864 174.900 -0.295 0.000 1.015 25 G CA 0.337 45.322 45.100 -0.192 0.000 0.621 25 G HN 0.542 nan 8.290 nan 0.000 0.506 26 E N -0.437 119.592 120.200 -0.285 0.000 2.118 26 E HA -0.051 4.297 4.350 -0.004 0.000 0.195 26 E C 0.717 176.938 176.600 -0.632 0.000 0.992 26 E CA 1.392 57.573 56.400 -0.365 0.000 0.804 26 E CB -0.099 29.455 29.700 -0.242 0.000 0.741 26 E HN 0.587 nan 8.360 nan 0.000 0.458 27 c N 1.471 119.688 118.600 -0.639 0.000 3.273 27 c HA 0.234 4.802 4.570 -0.004 0.000 0.227 27 c C -1.424 172.137 174.090 -0.882 0.000 1.409 27 c CA -1.236 54.532 56.329 -0.934 0.000 1.516 27 c CB 0.129 42.306 42.510 -0.556 0.000 1.853 27 c HN 0.312 nan 8.230 nan 0.000 0.472 28 P HA -0.067 nan 4.420 nan 0.000 0.229 28 P C 0.808 177.907 177.300 -0.336 0.000 1.160 28 P CA 1.180 63.965 63.100 -0.526 0.000 0.777 28 P CB 0.044 31.494 31.700 -0.417 0.000 0.814 29 W N -0.195 121.038 121.300 -0.111 0.000 3.256 29 W HA 0.408 5.065 4.660 -0.004 0.000 0.269 29 W C 0.699 177.197 176.519 -0.036 0.000 1.310 29 W CA -0.745 56.553 57.345 -0.077 0.000 1.673 29 W CB -1.558 27.855 29.460 -0.079 0.000 1.115 29 W HN -0.117 nan 8.180 nan 0.000 0.686 30 Q N 2.507 122.288 119.800 -0.033 0.000 2.421 30 Q HA 0.481 4.819 4.340 -0.004 0.000 0.255 30 Q C -0.524 175.523 176.000 0.078 0.000 1.013 30 Q CA 0.500 56.325 55.803 0.036 0.000 0.895 30 Q CB 1.078 29.764 28.738 -0.086 0.000 1.271 30 Q HN 0.253 nan 8.270 nan 0.000 0.460 31 A N 3.132 126.014 122.820 0.103 0.000 2.515 31 A HA 0.665 4.983 4.320 -0.004 0.000 0.298 31 A C -2.080 175.561 177.584 0.095 0.000 1.059 31 A CA -0.674 51.419 52.037 0.095 0.000 0.698 31 A CB 1.447 20.495 19.000 0.079 0.000 1.289 31 A HN 0.621 nan 8.150 nan 0.000 0.404 32 L N 2.132 123.401 121.223 0.076 0.000 2.356 32 L HA 0.630 4.968 4.340 -0.004 0.000 0.277 32 L C -1.111 175.709 176.870 -0.082 0.000 0.996 32 L CA -0.498 54.349 54.840 0.011 0.000 0.822 32 L CB 1.346 43.398 42.059 -0.011 0.000 1.256 32 L HN 0.630 nan 8.230 nan 0.000 0.413 33 L N 6.670 127.731 121.223 -0.270 0.000 2.257 33 L HA 0.500 4.838 4.340 -0.004 0.000 0.290 33 L C -0.043 176.605 176.870 -0.370 0.000 1.044 33 L CA -0.468 54.129 54.840 -0.404 0.000 0.810 33 L CB 0.830 42.310 42.059 -0.965 0.000 1.193 33 L HN 0.607 nan 8.230 nan 0.000 0.425 34 I N 0.201 120.838 120.570 0.113 0.000 2.648 34 I HA 0.544 4.712 4.170 -0.004 0.000 0.304 34 I C -0.273 176.166 176.117 0.535 0.000 1.009 34 I CA -0.901 60.581 61.300 0.304 0.000 1.114 34 I CB 1.838 39.924 38.000 0.143 0.000 1.293 34 I HN 0.510 nan 8.210 nan 0.000 0.449 35 N N 2.762 121.714 118.700 0.420 0.000 2.531 35 N HA 0.177 4.915 4.740 -0.004 0.000 0.301 35 N C 0.377 175.969 175.510 0.137 0.000 1.310 35 N CA -0.372 52.807 53.050 0.215 0.000 0.949 35 N CB 0.074 38.558 38.487 -0.005 0.000 1.111 35 N HN 0.624 nan 8.380 nan 0.000 0.565 36 E N -0.724 119.519 120.200 0.071 0.000 2.268 36 E HA -0.103 4.245 4.350 -0.004 0.000 0.195 36 E C 0.225 176.850 176.600 0.042 0.000 0.995 36 E CA 1.160 57.589 56.400 0.048 0.000 0.836 36 E CB -0.310 29.404 29.700 0.024 0.000 0.763 36 E HN 0.676 nan 8.360 nan 0.000 0.491 37 E N 0.503 120.729 120.200 0.043 0.000 2.394 37 E HA 0.165 4.512 4.350 -0.004 0.000 0.191 37 E C -0.550 176.075 176.600 0.042 0.000 1.044 37 E CA -0.240 56.181 56.400 0.035 0.000 0.939 37 E CB -0.404 29.311 29.700 0.026 0.000 1.089 37 E HN 0.281 nan 8.360 nan 0.000 0.456 38 N N 1.881 120.616 118.700 0.059 0.000 2.708 38 N HA -0.208 4.530 4.740 -0.004 0.000 0.249 38 N C -1.007 174.529 175.510 0.043 0.000 1.097 38 N CA 0.396 53.477 53.050 0.051 0.000 0.710 38 N CB -0.638 37.863 38.487 0.022 0.000 1.032 38 N HN 0.354 nan 8.380 nan 0.000 0.551 39 E N 0.472 120.721 120.200 0.081 0.000 2.134 39 E HA 0.358 4.706 4.350 -0.004 0.000 0.278 39 E C 0.636 177.321 176.600 0.142 0.000 0.959 39 E CA -0.566 55.882 56.400 0.079 0.000 0.783 39 E CB 1.225 30.976 29.700 0.084 0.000 1.095 39 E HN 0.278 nan 8.360 nan 0.000 0.399 40 G N 2.251 111.076 108.800 0.042 0.000 2.343 40 G HA2 0.182 4.140 3.960 -0.004 0.000 0.254 40 G HA3 0.182 4.140 3.960 -0.004 0.000 0.254 40 G C 0.080 175.045 174.900 0.108 0.000 1.277 40 G CA -0.195 44.907 45.100 0.003 0.000 0.909 40 G HN 0.630 nan 8.290 nan 0.000 0.502 41 F N -0.300 119.641 119.950 -0.014 0.000 2.752 41 F HA 0.561 5.086 4.527 -0.003 0.000 0.310 41 F C 0.448 176.233 175.800 -0.025 0.000 1.097 41 F CA -1.435 56.559 58.000 -0.011 0.000 1.238 41 F CB 0.040 39.028 39.000 -0.020 0.000 1.061 41 F HN 0.446 nan 8.300 nan 0.000 0.591 42 c N 0.558 118.748 118.600 -0.682 0.000 3.288 42 c HA 0.806 5.374 4.570 -0.004 0.000 0.318 42 c C 0.669 174.563 174.090 -0.327 0.000 1.356 42 c CA -0.586 55.459 56.329 -0.473 0.000 1.359 42 c CB 1.218 43.347 42.510 -0.634 0.000 1.688 42 c HN 0.667 nan 8.230 nan 0.000 0.467 43 G N -0.064 108.637 108.800 -0.165 0.000 2.511 43 G HA2 0.770 4.728 3.960 -0.004 0.000 0.316 43 G HA3 0.770 4.728 3.960 -0.004 0.000 0.316 43 G C -0.386 174.473 174.900 -0.068 0.000 1.210 43 G CA 0.129 45.194 45.100 -0.059 0.000 0.969 43 G HN 1.316 nan 8.290 nan 0.000 0.492 44 G N -1.791 107.015 108.800 0.011 0.000 2.677 44 G HA2 0.571 4.528 3.960 -0.004 0.000 0.291 44 G HA3 0.571 4.528 3.960 -0.004 0.000 0.291 44 G C -1.276 173.686 174.900 0.102 0.000 1.435 44 G CA -0.407 44.716 45.100 0.038 0.000 0.826 44 G HN 0.672 nan 8.290 nan 0.000 0.491 45 T N 1.158 115.788 114.554 0.125 0.000 2.841 45 T HA 0.458 4.806 4.350 -0.004 0.000 0.285 45 T C 0.175 174.973 174.700 0.163 0.000 0.991 45 T CA -0.263 61.938 62.100 0.167 0.000 0.966 45 T CB 1.315 70.275 68.868 0.153 0.000 0.962 45 T HN 0.422 nan 8.240 nan 0.000 0.438 46 I N 3.938 124.618 120.570 0.183 0.000 2.471 46 I HA 0.127 4.295 4.170 -0.004 0.000 0.286 46 I C 0.895 177.108 176.117 0.160 0.000 1.079 46 I CA -0.017 61.383 61.300 0.167 0.000 1.398 46 I CB 0.789 38.884 38.000 0.158 0.000 1.403 46 I HN 0.614 nan 8.210 nan 0.000 0.530 47 L N 4.999 126.335 121.223 0.188 0.000 2.467 47 L HA 0.151 4.488 4.340 -0.004 0.000 0.213 47 L C 0.701 177.701 176.870 0.217 0.000 1.053 47 L CA 0.345 55.294 54.840 0.182 0.000 0.847 47 L CB 0.080 42.266 42.059 0.211 0.000 1.075 47 L HN 0.762 nan 8.230 nan 0.000 0.479 48 S N -2.107 113.766 115.700 0.288 0.000 2.672 48 S HA 0.116 4.584 4.470 -0.004 0.000 0.271 48 S C 0.331 175.103 174.600 0.287 0.000 1.171 48 S CA -0.565 57.840 58.200 0.341 0.000 0.817 48 S CB 1.281 64.701 63.200 0.365 0.000 1.150 48 S HN 0.278 nan 8.310 nan 0.000 0.478 49 E N -0.155 120.133 120.200 0.146 0.000 2.331 49 E HA -0.121 4.227 4.350 -0.004 0.000 0.199 49 E C 0.259 176.606 176.600 -0.422 0.000 1.008 49 E CA 1.318 57.551 56.400 -0.278 0.000 0.843 49 E CB -0.456 28.858 29.700 -0.644 0.000 0.761 49 E HN 0.576 nan 8.360 nan 0.000 0.507 50 F N -0.775 119.129 119.950 -0.077 0.000 2.740 50 F HA 0.272 4.797 4.527 -0.004 0.000 0.304 50 F C 0.040 175.543 175.800 -0.494 0.000 1.098 50 F CA -0.303 57.506 58.000 -0.319 0.000 1.258 50 F CB 0.585 39.287 39.000 -0.498 0.000 1.061 50 F HN -0.146 nan 8.300 nan 0.000 0.598 51 Y N 1.196 121.635 120.300 0.232 0.000 2.352 51 Y HA 0.535 5.082 4.550 -0.004 0.000 0.339 51 Y C -0.065 175.920 175.900 0.140 0.000 0.992 51 Y CA -1.436 56.766 58.100 0.171 0.000 1.100 51 Y CB 1.081 39.631 38.460 0.150 0.000 1.192 51 Y HN -0.315 nan 8.280 nan 0.000 0.458 52 I N 4.512 125.249 120.570 0.279 0.000 2.493 52 I HA 0.314 4.481 4.170 -0.004 0.000 0.298 52 I C -0.755 175.489 176.117 0.212 0.000 0.998 52 I CA -1.065 60.358 61.300 0.205 0.000 1.137 52 I CB 1.688 39.780 38.000 0.153 0.000 1.310 52 I HN 0.428 nan 8.210 nan 0.000 0.445 53 L N 4.991 126.319 121.223 0.175 0.000 2.317 53 L HA 0.761 5.099 4.340 -0.004 0.000 0.281 53 L C -0.138 176.794 176.870 0.103 0.000 1.024 53 L CA 0.470 55.407 54.840 0.162 0.000 0.810 53 L CB 1.653 43.812 42.059 0.167 0.000 1.240 53 L HN 0.814 nan 8.230 nan 0.000 0.427 54 T N 3.022 117.615 114.554 0.065 0.000 2.769 54 T HA 0.750 5.097 4.350 -0.004 0.000 0.306 54 T C -1.133 173.516 174.700 -0.086 0.000 1.400 54 T CA -0.098 61.991 62.100 -0.019 0.000 1.007 54 T CB 0.966 69.790 68.868 -0.074 0.000 1.392 54 T HN 0.969 nan 8.240 nan 0.000 0.500 55 A N 1.285 124.009 122.820 -0.160 0.000 2.462 55 A HA 0.628 4.946 4.320 -0.004 0.000 0.243 55 A C 1.676 179.013 177.584 -0.413 0.000 1.076 55 A CA 0.462 52.356 52.037 -0.238 0.000 0.773 55 A CB -0.272 18.589 19.000 -0.232 0.000 1.010 55 A HN 1.399 nan 8.150 nan 0.000 0.493 56 A N 1.513 124.019 122.820 -0.523 0.000 1.902 56 A HA -0.158 4.160 4.320 -0.004 0.000 0.217 56 A C 1.849 178.762 177.584 -1.117 0.000 1.181 56 A CA 1.778 53.331 52.037 -0.806 0.000 0.623 56 A CB -0.970 17.359 19.000 -1.118 0.000 0.818 56 A HN 1.136 nan 8.150 nan 0.000 0.443 57 H N -1.523 116.799 119.070 -1.246 0.000 2.521 57 H HA -0.072 4.482 4.556 -0.005 0.000 0.286 57 H C 1.834 176.845 175.328 -0.528 0.000 1.034 57 H CA 1.394 56.831 56.048 -1.017 0.000 1.278 57 H CB -0.975 28.240 29.762 -0.912 0.000 1.386 57 H HN 0.397 nan 8.280 nan 0.000 0.567 58 c N 1.148 119.179 118.600 -0.949 0.000 2.432 58 c HA 0.019 4.587 4.570 -0.004 0.000 0.282 58 c C 2.966 176.943 174.090 -0.189 0.000 1.388 58 c CA 0.212 56.218 56.329 -0.537 0.000 1.777 58 c CB -1.078 41.125 42.510 -0.512 0.000 1.882 58 c HN 0.515 nan 8.230 nan 0.000 0.520 59 L N -1.015 120.085 121.223 -0.205 0.000 2.362 59 L HA -0.107 4.230 4.340 -0.004 0.000 0.219 59 L C 0.834 177.935 176.870 0.384 0.000 1.134 59 L CA 1.050 55.956 54.840 0.110 0.000 0.807 59 L CB -0.522 41.636 42.059 0.165 0.000 0.927 59 L HN 0.512 nan 8.230 nan 0.000 0.447 60 Y N 0.925 121.244 120.300 0.032 0.000 2.832 60 Y HA 0.409 4.957 4.550 -0.004 0.000 0.372 60 Y C 1.195 177.102 175.900 0.013 0.000 1.238 60 Y CA -1.295 56.839 58.100 0.057 0.000 1.713 60 Y CB -0.247 38.273 38.460 0.100 0.000 1.809 60 Y HN 0.073 nan 8.280 nan 0.000 0.472 61 A N 1.126 123.774 122.820 -0.286 0.000 2.609 61 A HA -0.115 4.203 4.320 -0.004 0.000 0.232 61 A C 1.354 178.951 177.584 0.021 0.000 1.041 61 A CA 0.070 51.939 52.037 -0.280 0.000 0.753 61 A CB 0.442 19.026 19.000 -0.693 0.000 0.966 61 A HN 0.661 nan 8.150 nan 0.000 0.510 62 K N 0.172 120.582 120.400 0.018 0.000 2.062 62 K HA -0.009 4.309 4.320 -0.004 0.000 0.205 62 K C 1.033 177.679 176.600 0.078 0.000 1.051 62 K CA 1.633 57.953 56.287 0.054 0.000 0.941 62 K CB 0.034 32.541 32.500 0.012 0.000 0.719 62 K HN 0.703 nan 8.250 nan 0.000 0.440 63 R N -0.277 120.266 120.500 0.071 0.000 2.538 63 R HA 0.326 4.664 4.340 -0.004 0.000 0.292 63 R C -1.542 174.829 176.300 0.119 0.000 1.008 63 R CA -0.672 55.435 56.100 0.011 0.000 0.896 63 R CB 0.760 31.047 30.300 -0.022 0.000 1.187 63 R HN 0.013 nan 8.270 nan 0.000 0.440 64 F N 0.644 120.660 119.950 0.110 0.000 2.626 64 F HA 0.655 5.179 4.527 -0.005 0.000 0.311 64 F C -1.153 174.737 175.800 0.151 0.000 1.088 64 F CA -1.104 57.010 58.000 0.189 0.000 0.949 64 F CB 1.457 40.701 39.000 0.407 0.000 1.322 64 F HN 0.228 nan 8.300 nan 0.000 0.461 65 K N 0.771 121.391 120.400 0.366 0.000 2.316 65 K HA 0.848 5.166 4.320 -0.004 0.000 0.234 65 K C -1.655 175.135 176.600 0.316 0.000 1.054 65 K CA -1.342 55.086 56.287 0.235 0.000 0.879 65 K CB 2.575 35.160 32.500 0.142 0.000 1.252 65 K HN 0.497 nan 8.250 nan 0.000 0.471 66 V N 1.276 121.325 119.914 0.225 0.000 2.487 66 V HA 0.420 4.538 4.120 -0.004 0.000 0.298 66 V C -0.546 175.636 176.094 0.146 0.000 1.028 66 V CA -0.912 61.493 62.300 0.175 0.000 0.860 66 V CB 1.413 33.330 31.823 0.157 0.000 0.991 66 V HN 0.628 nan 8.190 nan 0.000 0.427 67 R N 3.521 124.078 120.500 0.096 0.000 2.460 67 R HA 0.852 5.190 4.340 -0.004 0.000 0.303 67 R C -1.024 175.324 176.300 0.079 0.000 0.968 67 R CA -0.373 55.780 56.100 0.088 0.000 0.889 67 R CB 1.960 32.278 30.300 0.031 0.000 1.123 67 R HN 0.730 nan 8.270 nan 0.000 0.455 68 V N 0.291 120.259 119.914 0.090 0.000 3.040 68 V HA 0.795 4.913 4.120 -0.004 0.000 0.312 68 V C 0.396 176.533 176.094 0.072 0.000 1.115 68 V CA -0.010 62.333 62.300 0.071 0.000 0.998 68 V CB 1.614 33.458 31.823 0.035 0.000 1.042 68 V HN 0.967 nan 8.190 nan 0.000 0.433 69 G N 1.022 109.854 108.800 0.054 0.000 2.176 69 G HA2 -0.173 3.785 3.960 -0.004 0.000 0.252 69 G HA3 -0.173 3.785 3.960 -0.004 0.000 0.252 69 G C -0.359 174.570 174.900 0.049 0.000 1.024 69 G CA 0.565 45.687 45.100 0.037 0.000 0.755 69 G HN 1.319 nan 8.290 nan 0.000 0.507 70 D N -1.208 119.248 120.400 0.093 0.000 2.498 70 D HA 0.643 5.281 4.640 -0.004 0.000 0.247 70 D C 1.252 177.722 176.300 0.284 0.000 1.070 70 D CA -0.961 53.116 54.000 0.128 0.000 0.842 70 D CB 0.904 41.741 40.800 0.062 0.000 1.361 70 D HN 0.155 nan 8.370 nan 0.000 0.484 71 R N 2.046 122.677 120.500 0.219 0.000 2.513 71 R HA 0.233 4.571 4.340 -0.004 0.000 0.245 71 R C 0.208 176.682 176.300 0.290 0.000 0.908 71 R CA -0.206 56.031 56.100 0.229 0.000 1.023 71 R CB 0.672 31.000 30.300 0.046 0.000 1.338 71 R HN 0.332 nan 8.270 nan 0.000 0.575 72 N N 1.177 119.988 118.700 0.186 0.000 2.576 72 N HA 0.016 4.753 4.740 -0.004 0.000 0.269 72 N C 0.513 176.044 175.510 0.035 0.000 1.058 72 N CA -0.001 53.121 53.050 0.120 0.000 0.860 72 N CB 1.370 39.895 38.487 0.063 0.000 1.249 72 N HN -0.036 nan 8.380 nan 0.000 0.525 73 T N 0.066 114.605 114.554 -0.026 0.000 3.025 73 T HA -0.159 4.189 4.350 -0.004 0.000 0.270 73 T C 0.484 175.148 174.700 -0.060 0.000 1.126 73 T CA 0.905 62.927 62.100 -0.130 0.000 1.105 73 T CB -0.232 68.506 68.868 -0.217 0.000 0.884 73 T HN 0.722 nan 8.240 nan 0.000 0.522 74 E N 0.647 120.835 120.200 -0.019 0.000 3.898 74 E HA 0.418 4.766 4.350 -0.004 0.000 0.219 74 E C -0.406 176.194 176.600 -0.000 0.000 1.207 74 E CA -0.828 55.567 56.400 -0.009 0.000 1.240 74 E CB 0.242 29.942 29.700 -0.001 0.000 1.239 74 E HN 0.506 nan 8.360 nan 0.000 0.422 75 Q N 1.442 121.241 119.800 -0.002 0.000 3.395 75 Q HA -0.001 4.337 4.340 -0.004 0.000 0.166 75 Q C -1.555 174.447 176.000 0.003 0.000 0.897 75 Q CA -0.041 55.764 55.803 0.003 0.000 1.364 75 Q CB 0.613 29.356 28.738 0.008 0.000 1.435 75 Q HN 0.412 nan 8.270 nan 0.000 0.657 76 E N 2.447 122.646 120.200 -0.000 0.000 2.606 76 E HA -0.127 4.221 4.350 -0.004 0.000 0.248 76 E C 0.257 176.860 176.600 0.004 0.000 1.005 76 E CA 0.390 56.791 56.400 0.001 0.000 0.946 76 E CB 0.705 30.404 29.700 -0.001 0.000 0.928 76 E HN 0.480 nan 8.360 nan 0.000 0.494 77 E N 2.946 123.151 120.200 0.008 0.000 2.445 77 E HA -0.015 4.333 4.350 -0.004 0.000 0.189 77 E C 1.064 177.667 176.600 0.006 0.000 1.069 77 E CA 0.447 56.851 56.400 0.007 0.000 0.871 77 E CB -0.258 29.448 29.700 0.010 0.000 0.991 77 E HN 0.911 nan 8.360 nan 0.000 0.481 78 G N 0.276 109.079 108.800 0.006 0.000 2.216 78 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.269 78 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.269 78 G C 0.762 175.667 174.900 0.009 0.000 0.981 78 G CA 0.442 45.545 45.100 0.005 0.000 0.658 78 G HN 0.517 nan 8.290 nan 0.000 0.539 79 G N -0.698 108.110 108.800 0.013 0.000 3.192 79 G HA2 0.509 4.467 3.960 -0.004 0.000 0.239 79 G HA3 0.509 4.467 3.960 -0.004 0.000 0.239 79 G C 0.432 175.351 174.900 0.032 0.000 1.084 79 G CA 0.549 45.661 45.100 0.019 0.000 0.784 79 G HN 0.513 nan 8.290 nan 0.000 0.540 80 E N 0.268 120.486 120.200 0.030 0.000 2.397 80 E HA 0.652 5.000 4.350 -0.004 0.000 0.254 80 E C 0.161 176.794 176.600 0.055 0.000 1.231 80 E CA 0.360 56.784 56.400 0.041 0.000 0.954 80 E CB 0.952 30.667 29.700 0.024 0.000 1.024 80 E HN 0.323 nan 8.360 nan 0.000 0.481 81 A N -0.131 122.738 122.820 0.081 0.000 2.562 81 A HA 0.415 4.733 4.320 -0.004 0.000 0.305 81 A C -1.400 176.291 177.584 0.179 0.000 1.059 81 A CA -0.778 51.322 52.037 0.105 0.000 0.835 81 A CB 0.525 19.626 19.000 0.169 0.000 1.299 81 A HN 0.246 nan 8.150 nan 0.000 0.392 82 V N 3.872 123.836 119.914 0.083 0.000 2.539 82 V HA 0.558 4.676 4.120 -0.004 0.000 0.292 82 V C -0.007 176.111 176.094 0.039 0.000 1.045 82 V CA -0.279 62.088 62.300 0.111 0.000 0.945 82 V CB 1.475 33.324 31.823 0.043 0.000 0.993 82 V HN 0.884 nan 8.190 nan 0.000 0.464 83 H N 2.249 121.338 119.070 0.031 0.000 2.679 83 H HA 0.416 4.969 4.556 -0.004 0.000 0.360 83 H C -0.876 174.470 175.328 0.031 0.000 1.105 83 H CA -0.718 55.345 56.048 0.025 0.000 1.196 83 H CB 2.394 32.172 29.762 0.026 0.000 1.636 83 H HN 0.664 nan 8.280 nan 0.000 0.531 84 E N 1.830 122.090 120.200 0.100 0.000 2.331 84 E HA 0.205 4.552 4.350 -0.004 0.000 0.272 84 E C -0.297 176.333 176.600 0.050 0.000 1.036 84 E CA -0.668 55.761 56.400 0.048 0.000 0.864 84 E CB 2.029 31.733 29.700 0.006 0.000 1.035 84 E HN 0.157 nan 8.360 nan 0.000 0.408 85 V N 3.018 122.925 119.914 -0.011 0.000 2.530 85 V HA -0.033 4.084 4.120 -0.004 0.000 0.282 85 V C 1.268 177.337 176.094 -0.041 0.000 1.048 85 V CA 0.409 62.695 62.300 -0.024 0.000 0.997 85 V CB 1.113 32.853 31.823 -0.139 0.000 0.987 85 V HN 0.840 nan 8.190 nan 0.000 0.477 86 E N 4.159 124.353 120.200 -0.010 0.000 2.162 86 E HA 0.109 4.457 4.350 -0.004 0.000 0.193 86 E C -0.102 176.488 176.600 -0.017 0.000 0.953 86 E CA 0.485 56.873 56.400 -0.020 0.000 0.849 86 E CB 0.871 30.558 29.700 -0.021 0.000 0.810 86 E HN 0.516 nan 8.360 nan 0.000 0.470 87 V N 1.618 121.536 119.914 0.006 0.000 2.709 87 V HA 0.359 4.477 4.120 -0.004 0.000 0.308 87 V C -0.778 175.362 176.094 0.077 0.000 1.062 87 V CA -0.949 61.371 62.300 0.033 0.000 0.901 87 V CB 2.010 33.857 31.823 0.041 0.000 1.003 87 V HN -0.022 nan 8.190 nan 0.000 0.425 88 V N 5.482 125.449 119.914 0.088 0.000 2.378 88 V HA 0.505 4.623 4.120 -0.004 0.000 0.288 88 V C -0.310 175.871 176.094 0.144 0.000 1.016 88 V CA -0.284 62.102 62.300 0.143 0.000 0.840 88 V CB 1.620 33.539 31.823 0.161 0.000 0.994 88 V HN 0.704 nan 8.190 nan 0.000 0.431 89 I N 5.076 125.747 120.570 0.169 0.000 2.347 89 I HA 0.400 4.568 4.170 -0.004 0.000 0.283 89 I C 0.165 176.455 176.117 0.288 0.000 1.058 89 I CA -0.340 61.061 61.300 0.168 0.000 1.202 89 I CB 0.992 39.031 38.000 0.065 0.000 1.386 89 I HN 0.526 nan 8.210 nan 0.000 0.475 90 K N 5.178 125.734 120.400 0.260 0.000 2.172 90 K HA 0.229 4.547 4.320 -0.004 0.000 0.276 90 K C 0.084 176.890 176.600 0.344 0.000 1.013 90 K CA -0.600 55.839 56.287 0.254 0.000 0.913 90 K CB 0.862 33.474 32.500 0.187 0.000 1.055 90 K HN 0.438 nan 8.250 nan 0.000 0.461 91 H N 4.067 123.236 119.070 0.164 0.000 2.886 91 H HA -0.041 4.513 4.556 -0.005 0.000 0.329 91 H C 0.687 176.079 175.328 0.107 0.000 1.044 91 H CA 0.602 56.700 56.048 0.083 0.000 1.456 91 H CB 0.891 30.423 29.762 -0.384 0.000 1.464 91 H HN 0.800 nan 8.280 nan 0.000 0.573 92 N N 4.965 123.772 118.700 0.179 0.000 2.453 92 N HA -0.130 4.608 4.740 -0.004 0.000 0.183 92 N C 0.759 176.343 175.510 0.123 0.000 1.041 92 N CA 0.636 53.778 53.050 0.153 0.000 0.900 92 N CB -0.049 38.484 38.487 0.077 0.000 0.961 92 N HN 0.544 nan 8.380 nan 0.000 0.443 93 R N -0.496 120.096 120.500 0.153 0.000 2.335 93 R HA 0.133 4.471 4.340 -0.004 0.000 0.223 93 R C -0.109 176.044 176.300 -0.245 0.000 0.940 93 R CA -0.462 55.458 56.100 -0.301 0.000 1.086 93 R CB -0.256 29.395 30.300 -1.082 0.000 1.073 93 R HN 0.141 nan 8.270 nan 0.000 0.504 94 F N 1.291 121.190 119.950 -0.084 0.000 2.506 94 F HA 0.118 4.646 4.527 0.002 0.000 0.351 94 F C 0.188 175.987 175.800 -0.002 0.000 1.136 94 F CA 0.288 58.275 58.000 -0.021 0.000 1.298 94 F CB 1.114 40.092 39.000 -0.037 0.000 1.145 94 F HN -0.261 nan 8.300 nan 0.000 0.593 95 T N 5.338 119.180 114.554 -1.188 0.000 3.143 95 T HA 0.180 4.528 4.350 -0.004 0.000 0.312 95 T C 0.253 174.364 174.700 -0.981 0.000 0.986 95 T CA -0.776 60.772 62.100 -0.920 0.000 1.024 95 T CB 0.946 69.605 68.868 -0.348 0.000 1.030 95 T HN 0.805 nan 8.240 nan 0.000 0.448 96 K N 2.913 122.840 120.400 -0.789 0.000 2.585 96 K HA 0.009 4.326 4.320 -0.004 0.000 0.194 96 K C 1.558 178.101 176.600 -0.096 0.000 1.037 96 K CA 1.352 57.515 56.287 -0.207 0.000 0.964 96 K CB 0.136 32.679 32.500 0.073 0.000 0.787 96 K HN 0.541 nan 8.250 nan 0.000 0.488 97 E N -0.950 119.134 120.200 -0.193 0.000 2.112 97 E HA -0.044 4.303 4.350 -0.004 0.000 0.190 97 E C 1.362 177.804 176.600 -0.264 0.000 0.979 97 E CA 1.715 58.004 56.400 -0.186 0.000 0.814 97 E CB 0.197 29.814 29.700 -0.139 0.000 0.762 97 E HN 0.573 nan 8.360 nan 0.000 0.460 98 T N -4.265 110.152 114.554 -0.228 0.000 3.016 98 T HA 0.075 4.423 4.350 -0.004 0.000 0.271 98 T C 0.184 174.758 174.700 -0.210 0.000 0.968 98 T CA -0.427 61.508 62.100 -0.274 0.000 0.891 98 T CB 0.093 68.885 68.868 -0.126 0.000 1.149 98 T HN -0.044 nan 8.240 nan 0.000 0.524 99 Y N 1.322 121.417 120.300 -0.341 0.000 4.490 99 Y HA -0.128 4.418 4.550 -0.007 0.000 0.233 99 Y C 0.302 176.245 175.900 0.071 0.000 1.101 99 Y CA 0.054 58.074 58.100 -0.134 0.000 2.010 99 Y CB -2.263 35.938 38.460 -0.432 0.000 1.622 99 Y HN 0.471 nan 8.280 nan 0.000 0.675 100 D N -0.398 120.101 120.400 0.164 0.000 2.341 100 D HA 0.298 4.935 4.640 -0.004 0.000 0.245 100 D C 0.625 177.140 176.300 0.358 0.000 1.106 100 D CA 0.298 54.421 54.000 0.204 0.000 0.905 100 D CB 0.112 41.051 40.800 0.232 0.000 1.202 100 D HN 0.056 nan 8.370 nan 0.000 0.426 101 F N 0.201 120.157 119.950 0.011 0.000 3.080 101 F HA -0.236 4.289 4.527 -0.004 0.000 0.292 101 F C 0.493 176.142 175.800 -0.252 0.000 0.891 101 F CA 0.407 58.235 58.000 -0.287 0.000 1.086 101 F CB -1.586 37.157 39.000 -0.427 0.000 1.095 101 F HN 0.341 nan 8.300 nan 0.000 0.633 102 D N 2.182 122.567 120.400 -0.024 0.000 2.545 102 D HA 0.414 5.051 4.640 -0.004 0.000 0.227 102 D C 0.066 176.189 176.300 -0.297 0.000 1.150 102 D CA 0.498 54.395 54.000 -0.171 0.000 1.046 102 D CB -0.045 40.744 40.800 -0.018 0.000 1.098 102 D HN 0.461 nan 8.370 nan 0.000 0.502 103 I N 0.676 120.993 120.570 -0.421 0.000 2.775 103 I HA 0.662 4.830 4.170 -0.004 0.000 0.295 103 I C -2.020 173.933 176.117 -0.273 0.000 1.287 103 I CA -0.564 60.497 61.300 -0.397 0.000 1.029 103 I CB 1.699 39.275 38.000 -0.707 0.000 1.282 103 I HN 0.242 nan 8.210 nan 0.000 0.426 104 A N 5.852 128.643 122.820 -0.048 0.000 2.589 104 A HA 0.740 5.058 4.320 -0.004 0.000 0.296 104 A C -2.042 175.707 177.584 0.274 0.000 1.062 104 A CA -0.480 51.664 52.037 0.178 0.000 0.686 104 A CB 1.761 20.794 19.000 0.056 0.000 1.282 104 A HN 0.440 nan 8.150 nan 0.000 0.404 105 V N 1.874 122.004 119.914 0.359 0.000 2.667 105 V HA 0.608 4.725 4.120 -0.004 0.000 0.308 105 V C -0.429 175.825 176.094 0.267 0.000 1.048 105 V CA -0.481 61.989 62.300 0.285 0.000 0.928 105 V CB 1.614 33.561 31.823 0.208 0.000 1.004 105 V HN 0.731 nan 8.190 nan 0.000 0.444 106 L N 3.797 125.192 121.223 0.287 0.000 2.341 106 L HA 0.683 5.020 4.340 -0.004 0.000 0.278 106 L C -0.320 176.686 176.870 0.227 0.000 1.005 106 L CA -0.766 54.223 54.840 0.249 0.000 0.818 106 L CB 1.906 44.109 42.059 0.240 0.000 1.259 106 L HN 0.566 nan 8.230 nan 0.000 0.418 107 R N 3.188 123.763 120.500 0.125 0.000 2.294 107 R HA 0.617 4.955 4.340 -0.004 0.000 0.319 107 R C -1.310 174.966 176.300 -0.040 0.000 0.984 107 R CA -0.219 55.820 56.100 -0.101 0.000 0.861 107 R CB 0.781 31.049 30.300 -0.053 0.000 1.104 107 R HN 0.572 nan 8.270 nan 0.000 0.451 108 L N 5.357 126.572 121.223 -0.013 0.000 2.334 108 L HA 0.343 4.680 4.340 -0.004 0.000 0.277 108 L C 1.206 178.177 176.870 0.169 0.000 1.075 108 L CA -0.603 54.303 54.840 0.110 0.000 0.804 108 L CB 1.484 43.620 42.059 0.128 0.000 1.174 108 L HN 0.748 nan 8.230 nan 0.000 0.438 109 K N 0.473 120.947 120.400 0.124 0.000 2.026 109 K HA -0.076 4.241 4.320 -0.004 0.000 0.208 109 K C 0.635 177.353 176.600 0.196 0.000 1.048 109 K CA 1.447 57.795 56.287 0.101 0.000 0.929 109 K CB -0.136 32.395 32.500 0.051 0.000 0.713 109 K HN 0.790 nan 8.250 nan 0.000 0.439 110 T N 0.086 114.764 114.554 0.207 0.000 2.888 110 T HA 0.349 4.697 4.350 -0.004 0.000 0.284 110 T C -2.670 172.106 174.700 0.126 0.000 1.017 110 T CA -2.456 59.751 62.100 0.179 0.000 1.022 110 T CB 2.123 71.013 68.868 0.036 0.000 1.013 110 T HN -0.141 nan 8.240 nan 0.000 0.465 111 P HA 0.307 nan 4.420 nan 0.000 0.272 111 P C -0.467 176.673 177.300 -0.267 0.000 1.240 111 P CA -0.563 62.121 63.100 -0.693 0.000 0.791 111 P CB 0.782 31.987 31.700 -0.826 0.000 0.978 112 I N 0.916 121.237 120.570 -0.415 0.000 2.365 112 I HA 0.119 4.287 4.170 -0.004 0.000 0.291 112 I C 0.712 176.611 176.117 -0.364 0.000 1.004 112 I CA -0.165 60.968 61.300 -0.279 0.000 1.311 112 I CB 0.869 38.727 38.000 -0.236 0.000 1.401 112 I HN 0.164 nan 8.210 nan 0.000 0.491 113 T N 7.140 121.615 114.554 -0.131 0.000 2.997 113 T HA 0.298 4.645 4.350 -0.004 0.000 0.311 113 T C -0.009 174.702 174.700 0.017 0.000 1.079 113 T CA -0.417 61.599 62.100 -0.140 0.000 0.982 113 T CB -0.550 68.291 68.868 -0.045 0.000 1.032 113 T HN 0.083 nan 8.240 nan 0.000 0.581 114 F N 4.646 124.582 119.950 -0.023 0.000 2.629 114 F HA 0.244 4.768 4.527 -0.004 0.000 0.377 114 F C 1.394 177.188 175.800 -0.010 0.000 1.101 114 F CA -0.423 57.568 58.000 -0.015 0.000 1.301 114 F CB 0.016 39.010 39.000 -0.009 0.000 1.062 114 F HN 0.554 nan 8.300 nan 0.000 0.583 115 R N 2.177 122.788 120.500 0.185 0.000 3.217 115 R HA 0.427 4.764 4.340 -0.004 0.000 0.261 115 R C 0.724 177.042 176.300 0.030 0.000 1.028 115 R CA -0.796 55.356 56.100 0.086 0.000 0.895 115 R CB 0.368 30.707 30.300 0.064 0.000 1.487 115 R HN 0.366 nan 8.270 nan 0.000 0.419 116 M N 1.229 120.832 119.600 0.006 0.000 2.204 116 M HA -0.119 4.359 4.480 -0.004 0.000 0.255 116 M C 0.331 176.593 176.300 -0.063 0.000 1.073 116 M CA 2.276 57.560 55.300 -0.027 0.000 1.084 116 M CB -0.730 31.856 32.600 -0.024 0.000 1.289 116 M HN 0.586 nan 8.290 nan 0.000 0.419 117 N N -0.302 118.364 118.700 -0.056 0.000 2.401 117 N HA 0.244 4.982 4.740 -0.004 0.000 0.264 117 N C -1.350 174.109 175.510 -0.085 0.000 1.238 117 N CA 0.071 53.059 53.050 -0.103 0.000 0.889 117 N CB 1.063 39.497 38.487 -0.088 0.000 1.196 117 N HN 0.155 nan 8.380 nan 0.000 0.511 118 V N 0.620 120.508 119.914 -0.044 0.000 2.501 118 V HA 0.729 4.847 4.120 -0.004 0.000 0.277 118 V C -0.518 175.560 176.094 -0.026 0.000 1.004 118 V CA -0.860 61.447 62.300 0.012 0.000 0.862 118 V CB 1.247 33.134 31.823 0.106 0.000 1.035 118 V HN 0.207 nan 8.190 nan 0.000 0.448 119 A N 6.434 129.167 122.820 -0.146 0.000 2.594 119 A HA 1.021 5.339 4.320 -0.004 0.000 0.295 119 A C -3.211 174.246 177.584 -0.212 0.000 1.071 119 A CA -1.502 50.296 52.037 -0.398 0.000 0.685 119 A CB 2.548 21.401 19.000 -0.245 0.000 1.285 119 A HN 0.446 nan 8.150 nan 0.000 0.405 120 P HA 0.478 nan 4.420 nan 0.000 0.276 120 P C -0.388 176.912 177.300 0.001 0.000 1.244 120 P CA 0.018 63.061 63.100 -0.096 0.000 0.801 120 P CB 1.495 33.108 31.700 -0.145 0.000 1.006 121 A N 1.945 124.736 122.820 -0.049 0.000 2.305 121 A HA 0.445 4.763 4.320 -0.004 0.000 0.322 121 A C 0.262 177.717 177.584 -0.215 0.000 1.187 121 A CA -0.514 51.313 52.037 -0.350 0.000 0.825 121 A CB -0.002 18.628 19.000 -0.617 0.000 1.164 121 A HN 0.627 nan 8.150 nan 0.000 0.498 122 C N 1.781 120.911 119.300 -0.285 0.000 2.689 122 C HA 0.380 4.838 4.460 -0.004 0.000 0.409 122 C C 0.854 175.880 174.990 0.061 0.000 1.293 122 C CA -0.147 58.786 59.018 -0.141 0.000 2.136 122 C CB -0.947 26.595 27.740 -0.331 0.000 2.719 122 C HN 0.741 nan 8.230 nan 0.000 0.644 123 L N 1.311 122.623 121.223 0.148 0.000 2.376 123 L HA 0.504 4.842 4.340 -0.004 0.000 0.267 123 L C 0.155 177.191 176.870 0.277 0.000 1.035 123 L CA -0.294 54.663 54.840 0.196 0.000 0.800 123 L CB 0.789 42.931 42.059 0.138 0.000 1.290 123 L HN 0.666 nan 8.230 nan 0.000 0.462 124 E N 0.248 120.507 120.200 0.097 0.000 2.187 124 E HA 0.281 4.629 4.350 -0.004 0.000 0.268 124 E C -0.081 176.550 176.600 0.052 0.000 0.896 124 E CA -0.661 55.775 56.400 0.059 0.000 0.766 124 E CB 2.623 32.337 29.700 0.023 0.000 1.142 124 E HN 0.413 nan 8.360 nan 0.000 0.408 125 R N 2.307 122.819 120.500 0.019 0.000 2.196 125 R HA -0.291 4.047 4.340 -0.004 0.000 0.234 125 R C 0.877 177.147 176.300 -0.049 0.000 1.113 125 R CA 2.641 58.727 56.100 -0.024 0.000 0.899 125 R CB -0.166 30.118 30.300 -0.027 0.000 0.863 125 R HN 0.562 nan 8.270 nan 0.000 0.430 126 D N -0.954 119.429 120.400 -0.028 0.000 2.149 126 D HA -0.217 4.421 4.640 -0.004 0.000 0.194 126 D C 1.372 177.648 176.300 -0.041 0.000 1.001 126 D CA 1.477 55.452 54.000 -0.041 0.000 0.849 126 D CB -0.469 40.321 40.800 -0.017 0.000 0.939 126 D HN 0.454 nan 8.370 nan 0.000 0.449 127 W N 1.622 122.805 121.300 -0.195 0.000 2.379 127 W HA -0.050 4.607 4.660 -0.004 0.000 0.307 127 W C 2.398 178.727 176.519 -0.317 0.000 1.200 127 W CA 2.116 59.304 57.345 -0.262 0.000 1.297 127 W CB -0.614 28.666 29.460 -0.301 0.000 1.140 127 W HN -0.032 nan 8.180 nan 0.000 0.507 128 A N 0.219 122.866 122.820 -0.289 0.000 1.917 128 A HA -0.274 4.044 4.320 -0.004 0.000 0.219 128 A C 1.866 179.152 177.584 -0.497 0.000 1.182 128 A CA 2.164 53.910 52.037 -0.487 0.000 0.633 128 A CB -0.923 17.940 19.000 -0.227 0.000 0.819 128 A HN 0.500 nan 8.150 nan 0.000 0.448 129 E N -0.011 119.974 120.200 -0.358 0.000 2.072 129 E HA -0.094 4.254 4.350 -0.004 0.000 0.191 129 E C 1.472 177.850 176.600 -0.370 0.000 0.985 129 E CA 1.181 57.375 56.400 -0.343 0.000 0.801 129 E CB -0.092 29.463 29.700 -0.242 0.000 0.750 129 E HN 0.703 nan 8.360 nan 0.000 0.452 130 S N 0.061 115.548 115.700 -0.355 0.000 2.699 130 S HA 0.149 4.617 4.470 -0.004 0.000 0.251 130 S C 0.885 175.244 174.600 -0.400 0.000 1.179 130 S CA -0.201 57.807 58.200 -0.318 0.000 1.200 130 S CB -0.280 62.788 63.200 -0.220 0.000 0.848 130 S HN 0.253 nan 8.310 nan 0.000 0.472 131 M N 0.165 119.387 119.600 -0.630 0.000 2.757 131 M HA -0.254 4.224 4.480 -0.004 0.000 0.145 131 M C 1.275 176.997 176.300 -0.964 0.000 0.694 131 M CA 1.797 56.498 55.300 -0.999 0.000 0.517 131 M CB -2.195 29.905 32.600 -0.834 0.000 1.912 131 M HN 0.800 nan 8.290 nan 0.000 0.355 132 T N -3.104 111.104 114.554 -0.576 0.000 3.105 132 T HA 0.205 4.553 4.350 -0.004 0.000 0.253 132 T C 0.741 175.301 174.700 -0.233 0.000 1.047 132 T CA -0.338 61.531 62.100 -0.384 0.000 0.944 132 T CB 0.368 69.060 68.868 -0.294 0.000 1.016 132 T HN 0.305 nan 8.240 nan 0.000 0.544 133 Q N 1.417 121.103 119.800 -0.189 0.000 2.544 133 Q HA 0.264 4.602 4.340 -0.004 0.000 0.194 133 Q C 1.340 177.403 176.000 0.105 0.000 1.104 133 Q CA -0.109 55.694 55.803 0.000 0.000 1.131 133 Q CB 0.886 29.676 28.738 0.086 0.000 1.210 133 Q HN 0.331 nan 8.270 nan 0.000 0.639 134 K N -0.234 120.233 120.400 0.112 0.000 2.099 134 K HA -0.026 4.292 4.320 -0.004 0.000 0.203 134 K C 0.516 177.203 176.600 0.144 0.000 1.047 134 K CA 1.193 57.548 56.287 0.113 0.000 0.963 134 K CB 0.333 32.862 32.500 0.048 0.000 0.759 134 K HN 0.730 nan 8.250 nan 0.000 0.451 135 T N -2.312 112.293 114.554 0.085 0.000 2.901 135 T HA 0.696 5.044 4.350 -0.004 0.000 0.293 135 T C -0.112 174.509 174.700 -0.131 0.000 1.084 135 T CA -0.826 61.239 62.100 -0.059 0.000 1.008 135 T CB 2.036 70.870 68.868 -0.057 0.000 1.170 135 T HN 0.154 nan 8.240 nan 0.000 0.509 136 G N 0.099 108.693 108.800 -0.343 0.000 2.630 136 G HA2 0.734 4.692 3.960 -0.004 0.000 0.296 136 G HA3 0.734 4.692 3.960 -0.004 0.000 0.296 136 G C -1.324 173.343 174.900 -0.388 0.000 1.285 136 G CA -1.134 43.724 45.100 -0.403 0.000 0.958 136 G HN 0.909 nan 8.290 nan 0.000 0.479 137 I N 0.177 120.524 120.570 -0.371 0.000 2.474 137 I HA 0.517 4.685 4.170 -0.004 0.000 0.294 137 I C -0.654 175.307 176.117 -0.260 0.000 1.005 137 I CA -1.082 60.103 61.300 -0.192 0.000 1.113 137 I CB 2.089 40.121 38.000 0.053 0.000 1.289 137 I HN 0.252 nan 8.210 nan 0.000 0.436 138 V N 5.468 125.304 119.914 -0.130 0.000 2.735 138 V HA 0.795 4.913 4.120 -0.004 0.000 0.310 138 V C -0.626 175.481 176.094 0.022 0.000 1.061 138 V CA -0.035 62.259 62.300 -0.010 0.000 0.913 138 V CB 2.269 34.163 31.823 0.118 0.000 1.005 138 V HN 0.912 nan 8.190 nan 0.000 0.428 139 S N 3.722 119.448 115.700 0.043 0.000 2.550 139 S HA 1.010 5.478 4.470 -0.004 0.000 0.270 139 S C -0.493 174.070 174.600 -0.062 0.000 1.145 139 S CA -0.064 58.115 58.200 -0.035 0.000 0.852 139 S CB 1.717 64.873 63.200 -0.073 0.000 1.119 139 S HN 1.920 nan 8.310 nan 0.000 0.465 140 G N 0.057 108.757 108.800 -0.166 0.000 2.342 140 G HA2 0.505 4.463 3.960 -0.004 0.000 0.297 140 G HA3 0.505 4.463 3.960 -0.004 0.000 0.297 140 G C -1.386 173.325 174.900 -0.315 0.000 1.313 140 G CA -0.750 44.235 45.100 -0.191 0.000 0.830 140 G HN 0.553 nan 8.290 nan 0.000 0.506 141 F N 1.664 121.604 119.950 -0.017 0.000 2.647 141 F HA 0.405 4.930 4.527 -0.004 0.000 0.300 141 F C 1.763 177.560 175.800 -0.005 0.000 1.106 141 F CA 0.030 58.021 58.000 -0.015 0.000 1.313 141 F CB 0.649 39.639 39.000 -0.018 0.000 1.007 141 F HN 0.620 nan 8.300 nan 0.000 0.536 142 G N 0.475 109.343 108.800 0.114 0.000 2.631 142 G HA2 0.174 4.132 3.960 -0.004 0.000 0.271 142 G HA3 0.174 4.132 3.960 -0.004 0.000 0.271 142 G C 0.238 175.176 174.900 0.063 0.000 1.302 142 G CA -0.735 44.416 45.100 0.085 0.000 1.002 142 G HN 0.168 nan 8.290 nan 0.000 0.519 143 R N -1.197 119.336 120.500 0.056 0.000 2.679 143 R HA 0.149 4.487 4.340 -0.004 0.000 0.268 143 R C 1.534 177.827 176.300 -0.012 0.000 1.044 143 R CA 0.709 56.834 56.100 0.042 0.000 1.105 143 R CB 0.281 30.617 30.300 0.060 0.000 0.989 143 R HN 0.658 nan 8.270 nan 0.000 0.447 144 T N -2.155 112.363 114.554 -0.060 0.000 3.065 144 T HA 0.090 4.438 4.350 -0.004 0.000 0.252 144 T C 0.276 174.694 174.700 -0.470 0.000 1.099 144 T CA 0.312 62.270 62.100 -0.237 0.000 1.063 144 T CB 0.010 68.714 68.868 -0.272 0.000 0.948 144 T HN 0.667 nan 8.240 nan 0.000 0.506 148 K N 1.284 121.735 120.400 0.086 0.000 2.404 148 K HA 0.241 4.559 4.320 -0.004 0.000 0.194 148 K C 0.724 177.370 176.600 0.077 0.000 1.023 148 K CA 0.594 56.919 56.287 0.064 0.000 1.094 148 K CB 0.776 33.298 32.500 0.037 0.000 0.841 148 K HN 0.194 nan 8.250 nan 0.000 0.523 149 G N 1.869 110.742 108.800 0.122 0.000 2.570 149 G HA2 0.115 4.073 3.960 -0.004 0.000 0.276 149 G HA3 0.115 4.073 3.960 -0.004 0.000 0.276 149 G C 0.104 175.064 174.900 0.099 0.000 1.346 149 G CA -0.428 44.753 45.100 0.135 0.000 1.034 149 G HN 0.216 nan 8.290 nan 0.000 0.512 150 R N -0.942 119.614 120.500 0.094 0.000 2.856 150 R HA 0.483 4.821 4.340 -0.004 0.000 0.258 150 R C -0.405 175.941 176.300 0.076 0.000 1.066 150 R CA -0.750 55.396 56.100 0.077 0.000 1.045 150 R CB 0.630 30.969 30.300 0.066 0.000 1.178 150 R HN 0.374 nan 8.270 nan 0.000 0.499 151 Q N 0.802 120.648 119.800 0.076 0.000 2.414 151 Q HA 0.008 4.346 4.340 -0.004 0.000 0.288 151 Q C -0.601 175.452 176.000 0.088 0.000 1.086 151 Q CA 0.695 56.549 55.803 0.086 0.000 0.943 151 Q CB 0.674 29.462 28.738 0.084 0.000 1.282 151 Q HN 0.609 nan 8.270 nan 0.000 0.438 152 S N 0.068 115.838 115.700 0.116 0.000 2.554 152 S HA 0.330 4.798 4.470 -0.004 0.000 0.278 152 S C 0.553 175.267 174.600 0.189 0.000 1.242 152 S CA -0.074 58.201 58.200 0.126 0.000 1.051 152 S CB 0.758 64.020 63.200 0.104 0.000 0.986 152 S HN 0.762 nan 8.310 nan 0.000 0.502 153 T N 1.845 116.487 114.554 0.146 0.000 3.081 153 T HA 0.320 4.667 4.350 -0.004 0.000 0.250 153 T C 0.501 175.342 174.700 0.235 0.000 1.100 153 T CA -0.082 62.101 62.100 0.139 0.000 1.038 153 T CB 0.005 68.913 68.868 0.067 0.000 0.962 153 T HN 0.376 nan 8.240 nan 0.000 0.516 154 R N 1.400 122.034 120.500 0.223 0.000 2.387 154 R HA 0.483 4.821 4.340 -0.004 0.000 0.314 154 R C -0.724 175.597 176.300 0.036 0.000 0.958 154 R CA -1.074 55.125 56.100 0.165 0.000 0.846 154 R CB 1.738 32.071 30.300 0.055 0.000 1.147 154 R HN 0.243 nan 8.270 nan 0.000 0.447 155 L N 2.906 124.033 121.223 -0.160 0.000 2.525 155 L HA 0.073 4.411 4.340 -0.004 0.000 0.278 155 L C -0.246 176.393 176.870 -0.386 0.000 1.218 155 L CA 1.154 55.531 54.840 -0.771 0.000 0.878 155 L CB 0.221 41.832 42.059 -0.746 0.000 1.127 155 L HN 0.453 nan 8.230 nan 0.000 0.492 156 K N 5.665 125.843 120.400 -0.371 0.000 2.395 156 K HA 0.715 5.032 4.320 -0.004 0.000 0.247 156 K C -1.113 175.384 176.600 -0.171 0.000 0.973 156 K CA -0.867 55.296 56.287 -0.206 0.000 0.828 156 K CB 2.247 34.664 32.500 -0.138 0.000 1.272 156 K HN 0.743 nan 8.250 nan 0.000 0.439 157 M N 0.631 120.162 119.600 -0.116 0.000 2.446 157 M HA 0.592 5.070 4.480 -0.004 0.000 0.294 157 M C -1.820 174.450 176.300 -0.051 0.000 1.158 157 M CA -1.080 54.172 55.300 -0.079 0.000 0.899 157 M CB 1.886 34.438 32.600 -0.081 0.000 1.687 157 M HN 0.431 nan 8.290 nan 0.000 0.455 158 L N 1.720 122.923 121.223 -0.033 0.000 2.408 158 L HA 0.579 4.917 4.340 -0.004 0.000 0.268 158 L C -1.121 175.729 176.870 -0.032 0.000 0.986 158 L CA -0.105 54.720 54.840 -0.024 0.000 0.820 158 L CB 2.371 44.425 42.059 -0.010 0.000 1.303 158 L HN 0.971 nan 8.230 nan 0.000 0.411 159 E N 3.733 123.916 120.200 -0.028 0.000 2.052 159 E HA 0.489 4.837 4.350 -0.004 0.000 0.283 159 E C -1.095 175.476 176.600 -0.048 0.000 1.071 159 E CA -0.545 55.829 56.400 -0.043 0.000 0.851 159 E CB 0.777 30.463 29.700 -0.022 0.000 1.066 159 E HN 0.549 nan 8.360 nan 0.000 0.396 160 V N 2.717 122.575 119.914 -0.093 0.000 2.417 160 V HA 0.630 4.748 4.120 -0.004 0.000 0.291 160 V C -2.610 173.404 176.094 -0.132 0.000 1.024 160 V CA -2.697 59.561 62.300 -0.070 0.000 0.861 160 V CB 1.238 33.045 31.823 -0.027 0.000 0.985 160 V HN 0.547 nan 8.190 nan 0.000 0.436 161 P HA 0.336 nan 4.420 nan 0.000 0.274 161 P C -1.156 176.089 177.300 -0.092 0.000 1.237 161 P CA -0.111 62.951 63.100 -0.064 0.000 0.793 161 P CB 0.257 31.960 31.700 0.005 0.000 0.977 162 Y N -0.128 120.179 120.300 0.012 0.000 2.359 162 Y HA 0.222 4.770 4.550 -0.004 0.000 0.330 162 Y C 0.589 176.456 175.900 -0.054 0.000 1.143 162 Y CA 0.208 58.315 58.100 0.012 0.000 1.318 162 Y CB 0.403 38.840 38.460 -0.038 0.000 1.234 162 Y HN 0.007 nan 8.280 nan 0.000 0.522 163 V N 3.747 123.699 119.914 0.064 0.000 2.427 163 V HA 0.086 4.204 4.120 -0.004 0.000 0.286 163 V C -0.170 175.866 176.094 -0.097 0.000 1.034 163 V CA -1.163 61.031 62.300 -0.177 0.000 0.893 163 V CB 1.498 32.968 31.823 -0.588 0.000 0.982 163 V HN 0.715 nan 8.190 nan 0.000 0.452 164 D N 3.039 123.376 120.400 -0.104 0.000 2.525 164 D HA -0.050 4.588 4.640 -0.004 0.000 0.235 164 D C 1.321 177.591 176.300 -0.051 0.000 1.137 164 D CA 0.493 54.457 54.000 -0.059 0.000 0.868 164 D CB 0.632 41.407 40.800 -0.042 0.000 1.180 164 D HN 0.506 nan 8.370 nan 0.000 0.465 165 R N 3.124 123.608 120.500 -0.026 0.000 2.120 165 R HA -0.183 4.155 4.340 -0.004 0.000 0.234 165 R C 1.860 178.164 176.300 0.007 0.000 1.123 165 R CA 1.587 57.685 56.100 -0.004 0.000 0.975 165 R CB -0.137 30.157 30.300 -0.010 0.000 0.866 165 R HN 0.679 nan 8.270 nan 0.000 0.446 166 N N -0.703 117.998 118.700 0.002 0.000 2.062 166 N HA -0.133 4.605 4.740 -0.004 0.000 0.191 166 N C 1.439 176.970 175.510 0.034 0.000 1.042 166 N CA 1.591 54.651 53.050 0.016 0.000 0.845 166 N CB 0.004 38.497 38.487 0.010 0.000 1.024 166 N HN 0.078 nan 8.380 nan 0.000 0.424 167 S N 0.683 116.402 115.700 0.032 0.000 2.365 167 S HA -0.237 4.230 4.470 -0.004 0.000 0.225 167 S C 2.276 176.948 174.600 0.120 0.000 1.039 167 S CA 1.180 59.427 58.200 0.078 0.000 1.033 167 S CB -0.933 62.309 63.200 0.071 0.000 0.887 167 S HN 0.595 nan 8.310 nan 0.000 0.447 168 c N 2.407 121.031 118.600 0.041 0.000 2.318 168 c HA -0.255 4.312 4.570 -0.004 0.000 0.272 168 c C 2.540 176.705 174.090 0.125 0.000 1.156 168 c CA 1.754 58.122 56.329 0.065 0.000 1.783 168 c CB -1.274 41.243 42.510 0.011 0.000 2.023 168 c HN 0.609 nan 8.230 nan 0.000 0.437 169 K N 0.036 120.490 120.400 0.091 0.000 2.097 169 K HA -0.080 4.238 4.320 -0.004 0.000 0.206 169 K C 1.929 178.581 176.600 0.087 0.000 1.049 169 K CA 1.414 57.758 56.287 0.094 0.000 0.933 169 K CB -0.351 32.193 32.500 0.073 0.000 0.717 169 K HN 0.567 nan 8.250 nan 0.000 0.442 170 L N 1.207 122.477 121.223 0.079 0.000 2.191 170 L HA -0.162 4.175 4.340 -0.004 0.000 0.212 170 L C 2.439 179.347 176.870 0.064 0.000 1.103 170 L CA 1.261 56.139 54.840 0.063 0.000 0.769 170 L CB -0.410 41.684 42.059 0.059 0.000 0.908 170 L HN 0.285 nan 8.230 nan 0.000 0.438 171 S N -2.795 112.965 115.700 0.100 0.000 2.501 171 S HA 0.002 4.469 4.470 -0.004 0.000 0.220 171 S C 1.095 175.723 174.600 0.046 0.000 0.997 171 S CA -0.219 58.021 58.200 0.068 0.000 0.919 171 S CB 0.081 63.344 63.200 0.105 0.000 0.778 171 S HN 0.196 nan 8.310 nan 0.000 0.523 172 S N 1.361 117.114 115.700 0.087 0.000 2.465 172 S HA 0.401 4.868 4.470 -0.004 0.000 0.279 172 S C 0.916 175.538 174.600 0.037 0.000 1.201 172 S CA -0.608 57.658 58.200 0.109 0.000 1.053 172 S CB 0.673 64.003 63.200 0.216 0.000 0.953 172 S HN 0.420 nan 8.310 nan 0.000 0.488 173 S N 4.459 120.106 115.700 -0.088 0.000 2.453 173 S HA 0.097 4.565 4.470 -0.004 0.000 0.231 173 S C 0.190 174.608 174.600 -0.304 0.000 1.005 173 S CA 0.713 58.760 58.200 -0.255 0.000 0.949 173 S CB -0.199 62.733 63.200 -0.447 0.000 0.774 173 S HN 0.678 nan 8.310 nan 0.000 0.510 174 F N 0.682 120.694 119.950 0.103 0.000 2.408 174 F HA 0.485 5.009 4.527 -0.004 0.000 0.325 174 F C 0.385 176.250 175.800 0.109 0.000 1.082 174 F CA -2.247 55.782 58.000 0.049 0.000 1.032 174 F CB 0.350 39.300 39.000 -0.083 0.000 1.259 174 F HN -0.048 nan 8.300 nan 0.000 0.503 175 I N 3.125 123.867 120.570 0.287 0.000 2.575 175 I HA 0.172 4.339 4.170 -0.004 0.000 0.285 175 I C -0.754 175.515 176.117 0.254 0.000 1.085 175 I CA -0.235 61.185 61.300 0.199 0.000 1.403 175 I CB 0.324 38.398 38.000 0.123 0.000 1.409 175 I HN 0.206 nan 8.210 nan 0.000 0.557 176 I N 7.630 128.331 120.570 0.217 0.000 2.361 176 I HA 0.133 4.301 4.170 -0.004 0.000 0.282 176 I C 0.837 177.040 176.117 0.143 0.000 1.075 176 I CA -0.273 61.161 61.300 0.223 0.000 1.205 176 I CB 0.248 38.354 38.000 0.177 0.000 1.406 176 I HN 0.623 nan 8.210 nan 0.000 0.481 177 T N 2.253 116.887 114.554 0.133 0.000 2.667 177 T HA 0.091 4.439 4.350 -0.004 0.000 0.305 177 T C 0.947 175.670 174.700 0.039 0.000 1.022 177 T CA -0.130 62.013 62.100 0.071 0.000 0.995 177 T CB 0.898 69.794 68.868 0.047 0.000 1.026 177 T HN 0.550 nan 8.240 nan 0.000 0.527 178 Q N 0.155 119.947 119.800 -0.013 0.000 2.515 178 Q HA 0.038 4.376 4.340 -0.004 0.000 0.212 178 Q C 1.029 176.974 176.000 -0.092 0.000 0.970 178 Q CA 0.344 56.118 55.803 -0.047 0.000 0.941 178 Q CB -0.046 28.651 28.738 -0.069 0.000 0.998 178 Q HN 0.535 nan 8.270 nan 0.000 0.518 179 N N -0.162 118.478 118.700 -0.100 0.000 2.235 179 N HA 0.154 4.891 4.740 -0.004 0.000 0.209 179 N C -0.184 175.388 175.510 0.104 0.000 1.122 179 N CA 0.403 53.408 53.050 -0.076 0.000 0.845 179 N CB 0.565 38.967 38.487 -0.142 0.000 1.004 179 N HN 0.230 nan 8.380 nan 0.000 0.499 180 M N 0.113 119.783 119.600 0.117 0.000 2.658 180 M HA 0.546 5.024 4.480 -0.004 0.000 0.295 180 M C -1.243 175.180 176.300 0.206 0.000 1.248 180 M CA -1.127 54.262 55.300 0.148 0.000 0.843 180 M CB 2.568 35.262 32.600 0.157 0.000 1.749 180 M HN -0.048 nan 8.290 nan 0.000 0.464 181 F N -1.377 118.596 119.950 0.040 0.000 2.650 181 F HA 0.727 5.252 4.527 -0.003 0.000 0.310 181 F C -1.534 174.293 175.800 0.045 0.000 1.112 181 F CA -1.301 56.712 58.000 0.021 0.000 0.986 181 F CB 0.512 39.512 39.000 0.001 0.000 1.285 181 F HN 0.573 nan 8.300 nan 0.000 0.440 182 c N 2.800 121.439 118.600 0.065 0.000 2.534 182 c HA 0.947 5.515 4.570 -0.004 0.000 0.385 182 c C 0.478 174.615 174.090 0.079 0.000 1.264 182 c CA 0.549 56.856 56.329 -0.037 0.000 2.342 182 c CB 0.304 42.749 42.510 -0.109 0.000 2.564 182 c HN 1.163 nan 8.230 nan 0.000 0.603 183 A N 1.363 124.228 122.820 0.075 0.000 2.605 183 A HA 0.871 5.189 4.320 -0.004 0.000 0.294 183 A C -0.181 177.512 177.584 0.181 0.000 1.062 183 A CA 0.390 52.499 52.037 0.120 0.000 0.682 183 A CB 0.747 19.810 19.000 0.106 0.000 1.278 183 A HN 2.389 nan 8.150 nan 0.000 0.410 184 G N -0.176 108.700 108.800 0.126 0.000 2.395 184 G HA2 0.266 4.224 3.960 -0.004 0.000 0.201 184 G HA3 0.266 4.224 3.960 -0.004 0.000 0.201 184 G C 1.157 176.185 174.900 0.213 0.000 1.206 184 G CA 0.856 46.059 45.100 0.171 0.000 1.210 184 G HN 2.312 nan 8.290 nan 0.000 0.557 185 T N -0.457 114.080 114.554 -0.028 0.000 2.774 185 T HA -0.256 4.092 4.350 -0.004 0.000 0.264 185 T C 1.305 176.001 174.700 -0.007 0.000 1.037 185 T CA 2.368 64.451 62.100 -0.029 0.000 1.152 185 T CB -0.408 68.450 68.868 -0.017 0.000 0.842 185 T HN 0.760 nan 8.240 nan 0.000 0.483 186 K N 1.774 122.182 120.400 0.013 0.000 2.530 186 K HA -0.058 4.260 4.320 -0.004 0.000 0.280 186 K C 0.319 176.928 176.600 0.015 0.000 1.004 186 K CA 0.054 56.352 56.287 0.018 0.000 1.071 186 K CB 0.291 32.808 32.500 0.028 0.000 0.876 186 K HN 0.239 nan 8.250 nan 0.000 0.487 187 Q N 3.673 123.484 119.800 0.017 0.000 3.141 187 Q HA 0.023 4.361 4.340 -0.004 0.000 0.304 187 Q C -0.860 175.150 176.000 0.017 0.000 1.305 187 Q CA 0.737 56.553 55.803 0.021 0.000 0.929 187 Q CB -0.141 28.618 28.738 0.035 0.000 1.701 187 Q HN 0.479 nan 8.270 nan 0.000 0.483 188 E N 0.967 121.177 120.200 0.017 0.000 2.246 188 E HA 0.436 4.784 4.350 -0.004 0.000 0.266 188 E C -1.259 175.356 176.600 0.025 0.000 0.880 188 E CA -0.427 55.981 56.400 0.014 0.000 0.762 188 E CB 1.640 31.349 29.700 0.015 0.000 1.180 188 E HN 0.114 nan 8.360 nan 0.000 0.416 189 D N 1.042 121.453 120.400 0.019 0.000 2.798 189 D HA 0.345 4.983 4.640 -0.004 0.000 0.265 189 D C -1.462 174.850 176.300 0.020 0.000 1.223 189 D CA -0.377 53.643 54.000 0.033 0.000 0.743 189 D CB 0.954 41.767 40.800 0.021 0.000 1.276 189 D HN 0.438 nan 8.370 nan 0.000 0.421 190 A N 0.243 123.079 122.820 0.027 0.000 2.292 190 A HA 0.716 5.033 4.320 -0.004 0.000 0.265 190 A C 0.187 177.765 177.584 -0.009 0.000 1.133 190 A CA 0.097 52.141 52.037 0.012 0.000 0.807 190 A CB 0.447 19.453 19.000 0.009 0.000 1.102 190 A HN 0.845 nan 8.150 nan 0.000 0.502 191 c N -2.382 116.220 118.600 0.003 0.000 3.293 191 c HA 0.538 5.106 4.570 -0.004 0.000 0.362 191 c C -0.644 173.474 174.090 0.047 0.000 1.539 191 c CA -0.498 55.843 56.329 0.020 0.000 1.201 191 c CB 0.971 43.495 42.510 0.023 0.000 1.770 191 c HN 1.086 nan 8.230 nan 0.000 0.440 192 Q N 0.709 120.550 119.800 0.068 0.000 2.304 192 Q HA 0.407 4.745 4.340 -0.004 0.000 0.315 192 Q C 0.961 177.018 176.000 0.095 0.000 1.075 192 Q CA 2.402 58.263 55.803 0.097 0.000 0.988 192 Q CB 0.055 28.853 28.738 0.100 0.000 1.146 192 Q HN 1.871 nan 8.270 nan 0.000 0.383 193 G N 3.911 112.775 108.800 0.106 0.000 2.254 193 G HA2 -0.219 3.739 3.960 -0.004 0.000 0.225 193 G HA3 -0.219 3.739 3.960 -0.004 0.000 0.225 193 G C 0.544 175.483 174.900 0.065 0.000 1.003 193 G CA 0.221 45.376 45.100 0.092 0.000 0.622 193 G HN 0.658 nan 8.290 nan 0.000 0.507 194 D N 1.163 121.600 120.400 0.062 0.000 2.333 194 D HA 0.184 4.821 4.640 -0.004 0.000 0.208 194 D C 1.388 177.714 176.300 0.044 0.000 0.984 194 D CA 0.776 54.804 54.000 0.047 0.000 0.873 194 D CB 0.069 40.892 40.800 0.038 0.000 0.935 194 D HN 0.381 nan 8.370 nan 0.000 0.521 195 S N -0.399 115.339 115.700 0.064 0.000 2.561 195 S HA 0.265 4.733 4.470 -0.004 0.000 0.294 195 S C 1.555 176.144 174.600 -0.018 0.000 1.294 195 S CA 0.787 59.040 58.200 0.089 0.000 1.055 195 S CB 0.835 64.182 63.200 0.245 0.000 0.819 195 S HN 0.465 nan 8.310 nan 0.000 0.503 196 G N 1.912 110.706 108.800 -0.009 0.000 2.184 196 G HA2 -0.198 3.760 3.960 -0.004 0.000 0.264 196 G HA3 -0.198 3.760 3.960 -0.004 0.000 0.264 196 G C 0.416 175.319 174.900 0.006 0.000 0.975 196 G CA 0.014 45.075 45.100 -0.064 0.000 0.642 196 G HN 1.129 nan 8.290 nan 0.000 0.536 197 G N 0.030 108.860 108.800 0.051 0.000 2.616 197 G HA2 0.607 4.564 3.960 -0.004 0.000 0.268 197 G HA3 0.607 4.564 3.960 -0.004 0.000 0.268 197 G C -2.287 172.711 174.900 0.163 0.000 1.213 197 G CA -0.699 44.456 45.100 0.092 0.000 0.926 197 G HN 0.255 nan 8.290 nan 0.000 0.523 198 P HA 0.188 nan 4.420 nan 0.000 0.278 198 P C -0.758 176.692 177.300 0.250 0.000 1.238 198 P CA -0.094 63.139 63.100 0.221 0.000 0.794 198 P CB 0.949 32.810 31.700 0.267 0.000 0.955 199 H N 2.457 121.609 119.070 0.136 0.000 3.078 199 H HA 0.432 4.986 4.556 -0.003 0.000 0.319 199 H C -1.552 173.806 175.328 0.050 0.000 0.995 199 H CA -0.688 55.392 56.048 0.053 0.000 1.417 199 H CB 0.821 30.556 29.762 -0.046 0.000 1.598 199 H HN 0.157 nan 8.280 nan 0.000 0.515 200 V N 2.677 122.574 119.914 -0.028 0.000 2.769 200 V HA 0.664 4.782 4.120 -0.004 0.000 0.312 200 V C -0.018 176.101 176.094 0.043 0.000 1.061 200 V CA -0.762 61.571 62.300 0.055 0.000 0.931 200 V CB 1.730 33.533 31.823 -0.033 0.000 1.010 200 V HN 0.668 nan 8.190 nan 0.000 0.433 201 T N 3.810 118.438 114.554 0.122 0.000 2.859 201 T HA 0.548 4.896 4.350 -0.004 0.000 0.281 201 T C -0.182 174.549 174.700 0.052 0.000 1.005 201 T CA -0.491 61.670 62.100 0.102 0.000 1.025 201 T CB 1.343 70.306 68.868 0.158 0.000 0.977 201 T HN 0.964 nan 8.240 nan 0.000 0.458 202 R N 2.307 122.751 120.500 -0.093 0.000 2.368 202 R HA 0.583 4.921 4.340 -0.004 0.000 0.302 202 R C -1.683 174.619 176.300 0.004 0.000 1.002 202 R CA -0.535 55.349 56.100 -0.360 0.000 0.929 202 R CB 0.578 30.458 30.300 -0.699 0.000 1.073 202 R HN 0.591 nan 8.270 nan 0.000 0.464 203 F N 4.123 124.046 119.950 -0.045 0.000 2.617 203 F HA 0.272 4.796 4.527 -0.004 0.000 0.325 203 F C -0.638 175.234 175.800 0.121 0.000 1.179 203 F CA -0.608 57.451 58.000 0.098 0.000 0.965 203 F CB 1.233 40.394 39.000 0.268 0.000 1.232 203 F HN 0.760 nan 8.300 nan 0.000 0.461 204 K N 5.042 125.190 120.400 -0.421 0.000 3.278 204 K HA -0.264 4.054 4.320 -0.004 0.000 0.270 204 K C -0.321 176.250 176.600 -0.049 0.000 0.955 204 K CA 1.270 57.414 56.287 -0.239 0.000 0.723 204 K CB -1.066 31.326 32.500 -0.180 0.000 1.382 204 K HN 0.915 nan 8.250 nan 0.000 0.461 205 D N -1.767 118.591 120.400 -0.069 0.000 3.059 205 D HA -0.142 4.496 4.640 -0.004 0.000 0.220 205 D C -0.645 175.698 176.300 0.071 0.000 1.169 205 D CA 2.130 56.136 54.000 0.011 0.000 0.902 205 D CB -0.564 40.260 40.800 0.041 0.000 1.116 205 D HN 0.444 nan 8.370 nan 0.000 0.417 206 T N 0.075 114.643 114.554 0.024 0.000 2.841 206 T HA 0.456 4.804 4.350 -0.004 0.000 0.285 206 T C -0.529 174.087 174.700 -0.141 0.000 0.991 206 T CA -0.533 61.573 62.100 0.010 0.000 0.966 206 T CB 0.896 69.769 68.868 0.009 0.000 0.962 206 T HN -0.097 nan 8.240 nan 0.000 0.438 207 Y N 2.185 122.327 120.300 -0.265 0.000 2.313 207 Y HA 0.592 5.139 4.550 -0.004 0.000 0.332 207 Y C -0.233 175.293 175.900 -0.623 0.000 1.071 207 Y CA -1.040 56.855 58.100 -0.341 0.000 1.169 207 Y CB 0.649 38.811 38.460 -0.497 0.000 1.192 207 Y HN 0.532 nan 8.280 nan 0.000 0.487 208 F N 1.281 121.204 119.950 -0.046 0.000 2.495 208 F HA 0.495 5.019 4.527 -0.004 0.000 0.327 208 F C -0.350 175.411 175.800 -0.065 0.000 1.103 208 F CA -1.308 56.671 58.000 -0.036 0.000 0.949 208 F CB 1.280 40.322 39.000 0.070 0.000 1.142 208 F HN 0.059 nan 8.300 nan 0.000 0.457 209 V N 2.191 122.161 119.914 0.093 0.000 2.585 209 V HA 0.145 4.263 4.120 -0.004 0.000 0.296 209 V C 0.635 176.825 176.094 0.160 0.000 1.035 209 V CA 0.795 63.142 62.300 0.079 0.000 1.084 209 V CB 0.685 32.551 31.823 0.072 0.000 0.953 209 V HN 1.034 nan 8.190 nan 0.000 0.483 210 T N -0.068 114.608 114.554 0.204 0.000 3.080 210 T HA 0.492 4.840 4.350 -0.004 0.000 0.280 210 T C 0.414 175.210 174.700 0.160 0.000 0.926 210 T CA 0.356 62.551 62.100 0.158 0.000 0.883 210 T CB 0.660 69.631 68.868 0.170 0.000 1.194 210 T HN 1.173 nan 8.240 nan 0.000 0.541 211 G N 0.799 109.754 108.800 0.258 0.000 2.519 211 G HA2 0.564 4.522 3.960 -0.004 0.000 0.292 211 G HA3 0.564 4.522 3.960 -0.004 0.000 0.292 211 G C -1.940 173.152 174.900 0.321 0.000 1.507 211 G CA -0.994 44.288 45.100 0.304 0.000 0.806 211 G HN 0.323 nan 8.290 nan 0.000 0.523 212 I N 0.797 121.542 120.570 0.291 0.000 2.412 212 I HA 0.327 4.495 4.170 -0.004 0.000 0.296 212 I C 0.346 176.612 176.117 0.248 0.000 0.987 212 I CA -1.194 60.248 61.300 0.236 0.000 1.180 212 I CB 2.114 40.192 38.000 0.130 0.000 1.340 212 I HN 0.156 nan 8.210 nan 0.000 0.455 213 V N 5.495 125.543 119.914 0.223 0.000 2.434 213 V HA -0.046 4.072 4.120 -0.004 0.000 0.281 213 V C 0.946 177.040 176.094 -0.001 0.000 1.005 213 V CA 0.713 63.024 62.300 0.019 0.000 1.089 213 V CB 0.624 32.477 31.823 0.051 0.000 0.978 213 V HN 0.957 nan 8.190 nan 0.000 0.474 214 S N 5.498 121.126 115.700 -0.120 0.000 2.431 214 S HA 0.314 4.782 4.470 -0.004 0.000 0.210 214 S C 0.205 174.955 174.600 0.249 0.000 1.013 214 S CA 0.334 58.610 58.200 0.127 0.000 0.920 214 S CB 0.354 63.663 63.200 0.181 0.000 0.882 214 S HN 0.884 nan 8.310 nan 0.000 0.567 215 W N -0.841 120.393 121.300 -0.111 0.000 2.803 215 W HA 0.588 5.251 4.660 0.004 0.000 0.424 215 W C -0.661 175.782 176.519 -0.128 0.000 1.092 215 W CA -0.408 56.875 57.345 -0.104 0.000 1.184 215 W CB 0.272 29.652 29.460 -0.134 0.000 1.470 215 W HN 0.583 nan 8.180 nan 0.000 0.598 216 G N 0.369 109.254 108.800 0.142 0.000 2.404 216 G HA2 0.352 4.309 3.960 -0.004 0.000 0.298 216 G HA3 0.352 4.309 3.960 -0.004 0.000 0.298 216 G C -1.513 173.518 174.900 0.219 0.000 1.577 216 G CA -0.921 44.138 45.100 -0.069 0.000 0.847 216 G HN 0.485 nan 8.290 nan 0.000 0.598 220 c N -0.225 118.387 118.600 0.021 0.000 2.727 220 c HA 0.714 5.282 4.570 -0.004 0.000 0.369 220 c C 1.031 175.126 174.090 0.008 0.000 1.067 220 c CA 0.430 56.766 56.329 0.012 0.000 1.273 220 c CB 0.146 42.672 42.510 0.027 0.000 1.778 220 c HN 2.529 nan 8.230 nan 0.000 0.467 221 A N 2.561 125.376 122.820 -0.008 0.000 3.396 221 A HA -0.222 4.096 4.320 -0.004 0.000 0.267 221 A C 1.375 178.941 177.584 -0.029 0.000 1.139 221 A CA 1.812 53.844 52.037 -0.010 0.000 1.115 221 A CB -1.587 17.420 19.000 0.011 0.000 1.133 221 A HN 0.896 nan 8.150 nan 0.000 0.920 222 R N -1.164 119.316 120.500 -0.035 0.000 0.852 222 R HA 0.206 4.543 4.340 -0.004 0.000 0.046 222 R C 1.983 178.229 176.300 -0.090 0.000 0.421 222 R CA 0.800 56.871 56.100 -0.047 0.000 2.156 222 R CB -0.745 29.531 30.300 -0.041 0.000 0.468 222 R HN 1.526 nan 8.270 nan 0.000 0.802 223 G N 0.787 109.450 108.800 -0.228 0.000 2.340 223 G HA2 -0.316 3.642 3.960 -0.004 0.000 0.302 223 G HA3 -0.316 3.642 3.960 -0.004 0.000 0.302 223 G C -0.158 174.505 174.900 -0.394 0.000 1.027 223 G CA 1.311 46.245 45.100 -0.276 0.000 0.695 223 G HN 0.199 nan 8.290 nan 0.000 0.541 224 K N -0.602 119.550 120.400 -0.414 0.000 2.270 224 K HA 0.605 4.923 4.320 -0.004 0.000 0.255 224 K C -0.792 175.550 176.600 -0.430 0.000 0.936 224 K CA -0.769 55.312 56.287 -0.345 0.000 0.809 224 K CB 1.643 34.050 32.500 -0.155 0.000 1.131 224 K HN 0.150 nan 8.250 nan 0.000 0.427 225 Y N -0.782 119.475 120.300 -0.072 0.000 2.631 225 Y HA 0.522 5.070 4.550 -0.004 0.000 0.328 225 Y C 1.213 177.007 175.900 -0.177 0.000 1.118 225 Y CA -0.854 57.196 58.100 -0.084 0.000 1.206 225 Y CB 1.175 39.599 38.460 -0.058 0.000 1.337 225 Y HN 0.670 nan 8.280 nan 0.000 0.515 226 G N 1.339 110.159 108.800 0.032 0.000 2.372 226 G HA2 0.518 4.476 3.960 -0.004 0.000 0.283 226 G HA3 0.518 4.476 3.960 -0.004 0.000 0.283 226 G C -1.006 173.636 174.900 -0.431 0.000 1.177 226 G CA -0.431 44.530 45.100 -0.232 0.000 0.842 226 G HN 0.331 nan 8.290 nan 0.000 0.503 227 I N 1.909 121.990 120.570 -0.814 0.000 2.339 227 I HA 0.336 4.503 4.170 -0.004 0.000 0.290 227 I C -0.912 174.670 176.117 -0.891 0.000 0.994 227 I CA -1.275 59.496 61.300 -0.882 0.000 1.191 227 I CB 0.754 37.889 38.000 -1.441 0.000 1.343 227 I HN 0.339 nan 8.210 nan 0.000 0.458 228 Y N 2.893 122.747 120.300 -0.742 0.000 2.446 228 Y HA 0.396 4.944 4.550 -0.003 0.000 0.338 228 Y C 1.011 176.677 175.900 -0.389 0.000 1.055 228 Y CA -0.924 56.803 58.100 -0.621 0.000 1.101 228 Y CB 1.352 39.249 38.460 -0.939 0.000 1.221 228 Y HN 0.408 nan 8.280 nan 0.000 0.460 229 T N 2.543 117.143 114.554 0.077 0.000 2.888 229 T HA 0.037 4.384 4.350 -0.004 0.000 0.301 229 T C 0.139 175.051 174.700 0.354 0.000 1.001 229 T CA -0.473 61.741 62.100 0.190 0.000 1.147 229 T CB 0.065 69.016 68.868 0.139 0.000 0.931 229 T HN 0.397 nan 8.240 nan 0.000 0.541 230 K N 4.114 124.748 120.400 0.391 0.000 2.166 230 K HA 0.129 4.447 4.320 -0.004 0.000 0.273 230 K C 1.143 177.883 176.600 0.234 0.000 1.095 230 K CA -0.293 56.197 56.287 0.338 0.000 0.985 230 K CB -0.261 32.327 32.500 0.147 0.000 1.172 230 K HN 0.390 nan 8.250 nan 0.000 0.401 231 V N 2.791 122.858 119.914 0.255 0.000 2.380 231 V HA -0.293 3.825 4.120 -0.004 0.000 0.251 231 V C 2.264 178.436 176.094 0.131 0.000 1.063 231 V CA 2.450 64.901 62.300 0.251 0.000 1.055 231 V CB -0.697 31.251 31.823 0.209 0.000 0.657 231 V HN 0.960 nan 8.190 nan 0.000 0.455 232 T N -1.626 112.929 114.554 0.002 0.000 3.025 232 T HA -0.059 4.289 4.350 -0.004 0.000 0.270 232 T C 1.522 176.146 174.700 -0.127 0.000 1.126 232 T CA 1.210 63.275 62.100 -0.058 0.000 1.105 232 T CB -0.293 68.499 68.868 -0.128 0.000 0.884 232 T HN 0.488 nan 8.240 nan 0.000 0.522 233 A N -0.153 122.505 122.820 -0.270 0.000 2.275 233 A HA 0.527 4.845 4.320 -0.004 0.000 0.212 233 A C 0.972 178.063 177.584 -0.822 0.000 1.201 233 A CA -0.168 51.516 52.037 -0.589 0.000 0.843 233 A CB -0.325 18.164 19.000 -0.853 0.000 0.873 233 A HN 0.546 nan 8.150 nan 0.000 0.492 234 F N -1.411 118.583 119.950 0.073 0.000 2.817 234 F HA 0.332 4.856 4.527 -0.004 0.000 0.319 234 F C 1.183 177.144 175.800 0.268 0.000 1.136 234 F CA -0.554 57.548 58.000 0.170 0.000 1.177 234 F CB -0.192 38.852 39.000 0.073 0.000 1.088 234 F HN 0.025 nan 8.300 nan 0.000 0.520 235 L N 0.068 121.448 121.223 0.262 0.000 2.012 235 L HA -0.202 4.136 4.340 -0.004 0.000 0.210 235 L C 2.838 179.838 176.870 0.216 0.000 1.073 235 L CA 1.303 56.275 54.840 0.219 0.000 0.748 235 L CB -0.359 41.774 42.059 0.124 0.000 0.891 235 L HN 0.034 nan 8.230 nan 0.000 0.431 236 K N -0.290 120.228 120.400 0.198 0.000 2.097 236 K HA -0.252 4.066 4.320 -0.004 0.000 0.206 236 K C 1.988 178.720 176.600 0.221 0.000 1.049 236 K CA 1.616 58.003 56.287 0.167 0.000 0.933 236 K CB -0.418 32.168 32.500 0.143 0.000 0.717 236 K HN 0.408 nan 8.250 nan 0.000 0.442 237 W N 1.007 122.393 121.300 0.144 0.000 2.436 237 W HA -0.019 4.639 4.660 -0.003 0.000 0.284 237 W C 1.618 178.200 176.519 0.104 0.000 1.225 237 W CA 0.842 58.279 57.345 0.155 0.000 1.271 237 W CB -0.005 29.640 29.460 0.307 0.000 1.114 237 W HN -0.064 nan 8.180 nan 0.000 0.559 238 I N 0.337 121.163 120.570 0.427 0.000 2.546 238 I HA -0.221 3.947 4.170 -0.004 0.000 0.255 238 I C 1.787 177.865 176.117 -0.064 0.000 1.163 238 I CA 1.190 62.614 61.300 0.207 0.000 1.457 238 I CB -0.441 37.757 38.000 0.330 0.000 1.092 238 I HN -0.075 nan 8.210 nan 0.000 0.434 239 D N 0.814 121.199 120.400 -0.025 0.000 2.162 239 D HA -0.074 4.564 4.640 -0.004 0.000 0.203 239 D C 2.293 178.496 176.300 -0.161 0.000 0.967 239 D CA 0.874 54.826 54.000 -0.079 0.000 0.840 239 D CB 0.036 40.828 40.800 -0.014 0.000 0.972 239 D HN 0.227 nan 8.370 nan 0.000 0.482 240 R N 0.894 121.288 120.500 -0.176 0.000 2.073 240 R HA -0.112 4.225 4.340 -0.004 0.000 0.234 240 R C 2.578 178.682 176.300 -0.327 0.000 1.134 240 R CA 1.703 57.671 56.100 -0.220 0.000 0.952 240 R CB -0.222 29.949 30.300 -0.215 0.000 0.850 240 R HN 0.143 nan 8.270 nan 0.000 0.433 241 S N 0.282 115.673 115.700 -0.515 0.000 2.383 241 S HA -0.192 4.276 4.470 -0.004 0.000 0.229 241 S C 2.012 176.332 174.600 -0.466 0.000 1.030 241 S CA 1.336 59.209 58.200 -0.546 0.000 1.002 241 S CB -0.240 62.472 63.200 -0.814 0.000 0.829 241 S HN 0.222 nan 8.310 nan 0.000 0.467 242 M N 0.652 119.904 119.600 -0.580 0.000 2.156 242 M HA 0.087 4.565 4.480 -0.004 0.000 0.264 242 M C 2.406 178.477 176.300 -0.381 0.000 1.067 242 M CA 1.250 55.998 55.300 -0.920 0.000 1.131 242 M CB -0.268 31.844 32.600 -0.813 0.000 1.368 242 M HN 0.161 nan 8.290 nan 0.000 0.416 243 K N 0.724 120.985 120.400 -0.230 0.000 2.160 243 K HA -0.077 4.241 4.320 -0.004 0.000 0.206 243 K C 0.663 177.219 176.600 -0.073 0.000 1.047 243 K CA 1.402 57.624 56.287 -0.108 0.000 0.930 243 K CB -0.198 32.244 32.500 -0.096 0.000 0.720 243 K HN 0.556 nan 8.250 nan 0.000 0.450 244 T N 0.000 114.494 114.554 -0.100 0.000 3.816 244 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 244 T CA 0.000 62.065 62.100 -0.058 0.000 1.349 244 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658