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 1rli_1_C DATA FIRST_RESID 2 DATA SEQUENCE KIAVINGGTR SGGNTDVLAE KAVQGFDAEH IYLQKYPXXX XXXXXXAQGG DATA SEQUENCE FRPVQDDYDS IIERILQCHI LIFATPIYWF GMSGTLKLFI DRWSQTLRDP DATA SEQUENCE RFPDFKQQMS VKQAYVIAVG GDNPKIKGLP LIQQFEHIFH FMGMSFKGYV DATA SEQUENCE LGEGNRPGDI LRDHQALSAA SRLL 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.611 176.600 0.018 0.000 0.988 2 K CA 0.000 56.314 56.287 0.044 0.000 0.838 2 K CB 0.000 32.542 32.500 0.070 0.000 1.064 3 I N 1.956 122.513 120.570 -0.022 0.000 2.493 3 I HA 0.547 4.717 4.170 -0.000 0.000 0.298 3 I C -0.826 175.209 176.117 -0.136 0.000 0.998 3 I CA -1.032 60.203 61.300 -0.108 0.000 1.137 3 I CB 1.982 39.859 38.000 -0.205 0.000 1.310 3 I HN 0.238 nan 8.210 nan 0.000 0.445 4 A N 5.667 128.372 122.820 -0.191 0.000 2.371 4 A HA 0.780 5.100 4.320 -0.000 0.000 0.311 4 A C -1.142 176.230 177.584 -0.353 0.000 1.068 4 A CA -0.492 51.401 52.037 -0.239 0.000 0.744 4 A CB 1.663 20.545 19.000 -0.196 0.000 1.239 4 A HN 0.397 nan 8.150 nan 0.000 0.435 5 V N 3.574 123.223 119.914 -0.443 0.000 2.378 5 V HA 0.334 4.454 4.120 -0.000 0.000 0.288 5 V C -0.484 175.299 176.094 -0.519 0.000 1.016 5 V CA -0.077 61.919 62.300 -0.507 0.000 0.840 5 V CB 1.049 32.489 31.823 -0.638 0.000 0.994 5 V HN 0.712 nan 8.190 nan 0.000 0.431 6 I N 4.960 125.229 120.570 -0.501 0.000 2.291 6 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 6 I C 0.286 176.199 176.117 -0.341 0.000 1.050 6 I CA 0.003 61.025 61.300 -0.463 0.000 1.245 6 I CB 0.689 38.374 38.000 -0.524 0.000 1.405 6 I HN 0.477 nan 8.210 nan 0.000 0.478 7 N N 5.199 123.683 118.700 -0.361 0.000 2.439 7 N HA 0.260 5.000 4.740 -0.000 0.000 0.249 7 N C 0.586 176.031 175.510 -0.108 0.000 1.003 7 N CA -0.187 52.733 53.050 -0.216 0.000 0.942 7 N CB 1.891 40.235 38.487 -0.239 0.000 1.115 7 N HN 0.738 nan 8.380 nan 0.000 0.505 8 G N 1.385 110.148 108.800 -0.061 0.000 3.434 8 G HA2 0.245 4.205 3.960 -0.000 0.000 0.258 8 G HA3 0.245 4.205 3.960 -0.000 0.000 0.258 8 G C 0.637 175.509 174.900 -0.046 0.000 1.128 8 G CA -0.051 45.026 45.100 -0.037 0.000 0.792 8 G HN 0.592 nan 8.290 nan 0.000 0.539 9 G N -0.580 108.197 108.800 -0.037 0.000 2.849 9 G HA2 0.489 4.449 3.960 -0.000 0.000 0.174 9 G HA3 0.489 4.449 3.960 -0.000 0.000 0.174 9 G C -0.656 174.230 174.900 -0.024 0.000 1.370 9 G CA -0.234 44.841 45.100 -0.041 0.000 1.040 9 G HN 0.073 nan 8.290 nan 0.000 0.582 10 T N 0.480 115.027 114.554 -0.011 0.000 2.794 10 T HA 0.531 4.881 4.350 -0.000 0.000 0.280 10 T C 0.316 175.011 174.700 -0.009 0.000 0.987 10 T CA -0.315 61.761 62.100 -0.039 0.000 0.993 10 T CB 1.128 69.984 68.868 -0.019 0.000 0.939 10 T HN 0.354 nan 8.240 nan 0.000 0.449 11 R N 1.560 122.039 120.500 -0.034 0.000 2.652 11 R HA 0.502 4.842 4.340 -0.000 0.000 0.272 11 R C 0.277 176.560 176.300 -0.028 0.000 1.162 11 R CA -0.361 55.722 56.100 -0.028 0.000 1.199 11 R CB 0.267 30.472 30.300 -0.159 0.000 1.166 11 R HN 0.733 nan 8.270 nan 0.000 0.597 12 S N 0.079 115.766 115.700 -0.022 0.000 4.049 12 S HA -0.126 4.344 4.470 -0.000 0.000 0.368 12 S C 0.958 175.556 174.600 -0.002 0.000 0.773 12 S CA 0.856 59.047 58.200 -0.015 0.000 1.294 12 S CB -1.096 62.080 63.200 -0.039 0.000 1.880 12 S HN 1.051 nan 8.310 nan 0.000 0.482 13 G N 1.801 110.606 108.800 0.008 0.000 2.268 13 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.240 13 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.240 13 G C 0.501 175.408 174.900 0.011 0.000 1.010 13 G CA 0.149 45.254 45.100 0.008 0.000 0.618 13 G HN 1.741 nan 8.290 nan 0.000 0.516 14 G N 0.053 108.862 108.800 0.015 0.000 2.491 14 G HA2 0.400 4.360 3.960 -0.000 0.000 0.242 14 G HA3 0.400 4.360 3.960 -0.000 0.000 0.242 14 G C 0.883 175.791 174.900 0.014 0.000 1.266 14 G CA 0.475 45.586 45.100 0.017 0.000 0.844 14 G HN 0.199 nan 8.290 nan 0.000 0.571 15 N N 0.963 119.669 118.700 0.009 0.000 2.205 15 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 15 N C 2.353 177.863 175.510 -0.000 0.000 1.015 15 N CA 1.687 54.737 53.050 0.001 0.000 0.862 15 N CB -0.168 38.318 38.487 -0.003 0.000 0.986 15 N HN 0.505 nan 8.380 nan 0.000 0.429 16 T N 1.149 115.703 114.554 -0.001 0.000 2.777 16 T HA -0.084 4.266 4.350 -0.000 0.000 0.266 16 T C 1.219 175.922 174.700 0.006 0.000 1.040 16 T CA 1.220 63.317 62.100 -0.006 0.000 1.141 16 T CB -0.306 68.550 68.868 -0.019 0.000 0.868 16 T HN 0.196 nan 8.240 nan 0.000 0.444 17 D N 0.708 121.125 120.400 0.029 0.000 2.117 17 D HA -0.069 4.570 4.640 -0.000 0.000 0.197 17 D C 2.171 178.498 176.300 0.044 0.000 0.987 17 D CA 0.638 54.674 54.000 0.060 0.000 0.829 17 D CB -0.422 40.427 40.800 0.082 0.000 0.961 17 D HN 0.140 nan 8.370 nan 0.000 0.460 18 V N 0.544 120.474 119.914 0.026 0.000 2.261 18 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 18 V C 2.485 178.584 176.094 0.008 0.000 1.047 18 V CA 1.264 63.574 62.300 0.018 0.000 1.015 18 V CB -0.480 31.346 31.823 0.005 0.000 0.642 18 V HN 0.269 nan 8.190 nan 0.000 0.446 19 L N -0.158 121.064 121.223 -0.002 0.000 2.046 19 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 19 L C 2.730 179.587 176.870 -0.022 0.000 1.077 19 L CA 1.681 56.515 54.840 -0.010 0.000 0.747 19 L CB -0.776 41.279 42.059 -0.008 0.000 0.896 19 L HN 0.395 nan 8.230 nan 0.000 0.432 20 A N -0.196 122.606 122.820 -0.029 0.000 1.902 20 A HA -0.268 4.051 4.320 -0.000 0.000 0.217 20 A C 2.123 179.679 177.584 -0.047 0.000 1.181 20 A CA 1.863 53.860 52.037 -0.067 0.000 0.623 20 A CB -0.481 18.463 19.000 -0.093 0.000 0.818 20 A HN 0.401 nan 8.150 nan 0.000 0.443 21 E N 0.374 120.582 120.200 0.012 0.000 2.070 21 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 21 E C 1.976 178.600 176.600 0.040 0.000 1.004 21 E CA 2.030 58.467 56.400 0.060 0.000 0.805 21 E CB -0.176 29.566 29.700 0.070 0.000 0.744 21 E HN 0.621 nan 8.360 nan 0.000 0.451 22 K N -0.295 120.116 120.400 0.018 0.000 2.057 22 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 22 K C 2.209 178.812 176.600 0.005 0.000 1.049 22 K CA 1.023 57.321 56.287 0.018 0.000 0.931 22 K CB -0.230 32.274 32.500 0.008 0.000 0.714 22 K HN 0.200 nan 8.250 nan 0.000 0.440 23 A N 1.373 124.166 122.820 -0.046 0.000 1.940 23 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 23 A C 2.086 179.575 177.584 -0.159 0.000 1.176 23 A CA 1.929 53.896 52.037 -0.117 0.000 0.631 23 A CB -0.443 18.451 19.000 -0.176 0.000 0.814 23 A HN 0.232 nan 8.150 nan 0.000 0.446 24 V N -2.589 117.256 119.914 -0.115 0.000 3.214 24 V HA 0.247 4.367 4.120 -0.000 0.000 0.330 24 V C 0.447 176.694 176.094 0.255 0.000 1.403 24 V CA -0.179 62.058 62.300 -0.105 0.000 1.143 24 V CB -0.884 30.825 31.823 -0.190 0.000 1.098 24 V HN 0.515 nan 8.190 nan 0.000 0.463 25 Q N 1.034 120.960 119.800 0.209 0.000 2.286 25 Q HA 0.378 4.718 4.340 -0.000 0.000 0.290 25 Q C 1.464 177.598 176.000 0.222 0.000 1.049 25 Q CA 1.564 57.475 55.803 0.180 0.000 0.923 25 Q CB 0.562 29.362 28.738 0.103 0.000 1.183 25 Q HN 0.948 nan 8.270 nan 0.000 0.383 26 G N 3.117 111.985 108.800 0.114 0.000 2.299 26 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.237 26 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.237 26 G C -0.275 174.584 174.900 -0.068 0.000 1.027 26 G CA 0.078 45.158 45.100 -0.032 0.000 0.619 26 G HN 0.565 nan 8.290 nan 0.000 0.513 27 F N 1.445 121.393 119.950 -0.003 0.000 2.380 27 F HA 0.570 5.097 4.527 -0.000 0.000 0.325 27 F C 0.727 176.539 175.800 0.019 0.000 1.136 27 F CA -0.581 57.418 58.000 -0.002 0.000 1.171 27 F CB 0.761 39.750 39.000 -0.019 0.000 1.230 27 F HN 0.004 nan 8.300 nan 0.000 0.554 28 D N 1.391 121.920 120.400 0.215 0.000 2.639 28 D HA 0.398 5.037 4.640 -0.000 0.000 0.233 28 D C -0.559 175.827 176.300 0.144 0.000 1.161 28 D CA -0.176 53.906 54.000 0.138 0.000 1.003 28 D CB -0.207 40.642 40.800 0.082 0.000 1.034 28 D HN 0.598 nan 8.370 nan 0.000 0.514 29 A N 2.524 125.450 122.820 0.177 0.000 2.327 29 A HA 0.357 4.677 4.320 -0.000 0.000 0.283 29 A C 0.416 178.095 177.584 0.158 0.000 1.127 29 A CA -0.609 51.485 52.037 0.095 0.000 0.810 29 A CB 0.540 19.518 19.000 -0.036 0.000 1.066 29 A HN 0.377 nan 8.150 nan 0.000 0.492 30 E N 1.967 122.187 120.200 0.032 0.000 2.220 30 E HA 0.079 4.429 4.350 -0.000 0.000 0.272 30 E C -0.898 175.679 176.600 -0.039 0.000 1.099 30 E CA 0.336 56.755 56.400 0.033 0.000 0.907 30 E CB 0.087 29.773 29.700 -0.024 0.000 1.022 30 E HN 0.537 nan 8.360 nan 0.000 0.428 31 H N 2.468 121.468 119.070 -0.116 0.000 2.652 31 H HA 0.316 4.872 4.556 -0.000 0.000 0.298 31 H C 0.013 175.151 175.328 -0.316 0.000 1.076 31 H CA -0.168 55.725 56.048 -0.258 0.000 1.360 31 H CB 0.234 29.916 29.762 -0.133 0.000 1.421 31 H HN 0.317 nan 8.280 nan 0.000 0.464 32 I N 4.378 124.696 120.570 -0.420 0.000 2.378 32 I HA 0.225 4.394 4.170 -0.000 0.000 0.291 32 I C -0.773 175.038 176.117 -0.510 0.000 0.992 32 I CA -0.707 60.402 61.300 -0.318 0.000 1.154 32 I CB 0.914 38.745 38.000 -0.282 0.000 1.315 32 I HN 0.483 nan 8.210 nan 0.000 0.448 33 Y N 5.920 126.171 120.300 -0.082 0.000 2.341 33 Y HA 0.484 5.034 4.550 -0.000 0.000 0.338 33 Y C -0.190 175.646 175.900 -0.106 0.000 0.965 33 Y CA -0.800 57.246 58.100 -0.091 0.000 1.108 33 Y CB 1.518 39.944 38.460 -0.058 0.000 1.180 33 Y HN 0.304 nan 8.280 nan 0.000 0.458 34 L N 3.818 125.035 121.223 -0.009 0.000 2.319 34 L HA 0.271 4.611 4.340 -0.000 0.000 0.280 34 L C 0.242 177.099 176.870 -0.022 0.000 1.099 34 L CA -0.277 54.545 54.840 -0.031 0.000 0.828 34 L CB 0.700 42.721 42.059 -0.063 0.000 1.150 34 L HN 0.598 nan 8.230 nan 0.000 0.442 35 Q N 4.170 123.966 119.800 -0.008 0.000 2.373 35 Q HA 0.317 4.657 4.340 -0.000 0.000 0.255 35 Q C -0.731 175.180 176.000 -0.148 0.000 0.980 35 Q CA -0.014 55.730 55.803 -0.098 0.000 0.882 35 Q CB 1.003 29.741 28.738 -0.001 0.000 1.249 35 Q HN 0.583 nan 8.270 nan 0.000 0.438 36 K N 0.817 120.988 120.400 -0.383 0.000 2.572 36 K HA 0.392 4.712 4.320 -0.000 0.000 0.263 36 K C -1.911 174.422 176.600 -0.446 0.000 0.932 36 K CA -0.795 55.335 56.287 -0.262 0.000 0.838 36 K CB 0.983 33.359 32.500 -0.206 0.000 1.366 36 K HN 0.354 nan 8.250 nan 0.000 0.425 37 Y N 0.683 121.155 120.300 0.287 0.000 2.576 37 Y HA 0.485 5.034 4.550 -0.000 0.000 0.346 37 Y C -2.341 173.802 175.900 0.405 0.000 1.018 37 Y CA -2.176 56.142 58.100 0.363 0.000 1.050 37 Y CB 1.847 40.412 38.460 0.176 0.000 1.280 37 Y HN 0.532 nan 8.280 nan 0.000 0.474 49 Q N 0.174 120.002 119.800 0.047 0.000 2.269 49 Q HA 0.350 4.690 4.340 -0.000 0.000 0.300 49 Q C 1.196 177.165 176.000 -0.051 0.000 1.070 49 Q CA 1.191 56.950 55.803 -0.075 0.000 0.957 49 Q CB 0.157 28.719 28.738 -0.294 0.000 1.131 49 Q HN 1.535 nan 8.270 nan 0.000 0.377 50 G N 2.141 110.935 108.800 -0.010 0.000 2.176 50 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.253 50 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.253 50 G C 0.581 175.481 174.900 0.001 0.000 0.979 50 G CA -0.049 45.057 45.100 0.010 0.000 0.641 50 G HN 0.811 nan 8.290 nan 0.000 0.530 51 G N -0.758 108.015 108.800 -0.046 0.000 3.189 51 G HA2 0.531 4.491 3.960 -0.000 0.000 0.225 51 G HA3 0.531 4.491 3.960 -0.000 0.000 0.225 51 G C 0.266 174.928 174.900 -0.397 0.000 1.159 51 G CA -0.010 44.940 45.100 -0.250 0.000 0.763 51 G HN 0.401 nan 8.290 nan 0.000 0.549 52 F N -0.992 118.967 119.950 0.016 0.000 2.631 52 F HA 0.715 5.242 4.527 0.000 0.000 0.350 52 F C 0.402 176.227 175.800 0.041 0.000 1.080 52 F CA -1.373 56.649 58.000 0.035 0.000 1.026 52 F CB 1.682 40.696 39.000 0.024 0.000 1.347 52 F HN -0.218 nan 8.300 nan 0.000 0.501 53 R N 2.025 122.700 120.500 0.293 0.000 2.514 53 R HA 0.427 4.767 4.340 -0.000 0.000 0.296 53 R C -3.099 173.308 176.300 0.179 0.000 1.012 53 R CA -1.933 54.277 56.100 0.184 0.000 0.897 53 R CB 1.970 32.356 30.300 0.143 0.000 1.184 53 R HN 0.252 nan 8.270 nan 0.000 0.440 54 P HA 0.053 nan 4.420 nan 0.000 0.272 54 P C -0.795 176.586 177.300 0.134 0.000 1.223 54 P CA -0.252 62.913 63.100 0.109 0.000 0.784 54 P CB 1.209 32.968 31.700 0.098 0.000 0.923 55 V N 3.419 123.421 119.914 0.147 0.000 2.604 55 V HA 0.245 4.365 4.120 -0.000 0.000 0.305 55 V C 0.710 176.909 176.094 0.174 0.000 1.043 55 V CA -0.218 62.191 62.300 0.182 0.000 0.888 55 V CB 1.577 33.570 31.823 0.282 0.000 0.995 55 V HN 0.489 nan 8.190 nan 0.000 0.429 56 Q N 1.335 121.235 119.800 0.167 0.000 2.155 56 Q HA 0.179 4.518 4.340 -0.000 0.000 0.273 56 Q C 0.185 176.315 176.000 0.218 0.000 0.857 56 Q CA -0.366 55.565 55.803 0.213 0.000 1.116 56 Q CB 0.728 29.571 28.738 0.174 0.000 1.209 56 Q HN 0.719 nan 8.270 nan 0.000 0.460 57 D N 1.975 122.484 120.400 0.182 0.000 2.182 57 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 57 D C 1.029 177.441 176.300 0.186 0.000 0.986 57 D CA 1.387 55.484 54.000 0.161 0.000 0.847 57 D CB 0.162 41.041 40.800 0.133 0.000 0.942 57 D HN 0.469 nan 8.370 nan 0.000 0.467 58 D N -0.827 119.695 120.400 0.203 0.000 2.358 58 D HA -0.106 4.534 4.640 -0.000 0.000 0.224 58 D C 1.606 178.050 176.300 0.240 0.000 1.123 58 D CA -0.425 53.690 54.000 0.192 0.000 0.833 58 D CB -0.736 40.155 40.800 0.152 0.000 0.946 58 D HN 0.175 nan 8.370 nan 0.000 0.505 59 Y N 2.015 122.423 120.300 0.179 0.000 2.114 59 Y HA -0.268 4.282 4.550 -0.000 0.000 0.282 59 Y C 1.453 177.483 175.900 0.217 0.000 1.165 59 Y CA 2.164 60.401 58.100 0.228 0.000 1.148 59 Y CB -0.095 38.481 38.460 0.193 0.000 0.972 59 Y HN -0.109 nan 8.280 nan 0.000 0.504 60 D N -0.722 119.837 120.400 0.265 0.000 2.144 60 D HA -0.171 4.469 4.640 -0.000 0.000 0.199 60 D C 2.424 178.836 176.300 0.185 0.000 0.984 60 D CA 1.742 55.899 54.000 0.263 0.000 0.834 60 D CB -0.491 40.525 40.800 0.359 0.000 0.955 60 D HN 0.533 nan 8.370 nan 0.000 0.465 61 S N 0.106 115.892 115.700 0.143 0.000 2.428 61 S HA -0.045 4.425 4.470 -0.000 0.000 0.230 61 S C 2.217 176.855 174.600 0.062 0.000 1.014 61 S CA 0.271 58.537 58.200 0.111 0.000 0.957 61 S CB -0.413 62.849 63.200 0.102 0.000 0.784 61 S HN 0.226 nan 8.310 nan 0.000 0.499 62 I N 1.116 121.706 120.570 0.033 0.000 2.286 62 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 62 I C 2.207 178.312 176.117 -0.019 0.000 1.104 62 I CA 0.806 62.114 61.300 0.014 0.000 1.397 62 I CB -0.285 37.747 38.000 0.052 0.000 1.072 62 I HN 0.258 nan 8.210 nan 0.000 0.417 63 I N 0.999 121.471 120.570 -0.164 0.000 2.179 63 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 63 I C 2.470 178.491 176.117 -0.160 0.000 1.088 63 I CA 1.712 62.834 61.300 -0.296 0.000 1.357 63 I CB -1.304 36.186 38.000 -0.850 0.000 1.051 63 I HN 0.335 nan 8.210 nan 0.000 0.409 64 E N 0.385 120.568 120.200 -0.028 0.000 2.130 64 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 64 E C 2.322 178.954 176.600 0.053 0.000 0.998 64 E CA 1.263 57.727 56.400 0.106 0.000 0.806 64 E CB -0.162 29.647 29.700 0.183 0.000 0.738 64 E HN 0.522 nan 8.360 nan 0.000 0.459 65 R N 0.494 121.011 120.500 0.028 0.000 2.075 65 R HA -0.038 4.302 4.340 -0.000 0.000 0.226 65 R C 2.748 179.046 176.300 -0.002 0.000 1.114 65 R CA 1.276 57.386 56.100 0.016 0.000 0.972 65 R CB -0.474 29.831 30.300 0.009 0.000 0.869 65 R HN 0.317 nan 8.270 nan 0.000 0.437 66 I N -1.284 119.281 120.570 -0.007 0.000 2.394 66 I HA -0.162 4.008 4.170 -0.000 0.000 0.251 66 I C 1.743 177.849 176.117 -0.018 0.000 1.136 66 I CA 1.425 62.716 61.300 -0.016 0.000 1.425 66 I CB -0.390 37.629 38.000 0.032 0.000 1.079 66 I HN 0.050 nan 8.210 nan 0.000 0.425 67 L N 0.781 121.997 121.223 -0.012 0.000 2.353 67 L HA -0.119 4.221 4.340 -0.000 0.000 0.220 67 L C 2.238 179.109 176.870 0.002 0.000 1.133 67 L CA 0.851 55.684 54.840 -0.012 0.000 0.798 67 L CB -0.457 41.614 42.059 0.021 0.000 0.922 67 L HN 0.439 nan 8.230 nan 0.000 0.445 68 Q N -1.282 118.523 119.800 0.008 0.000 2.319 68 Q HA 0.129 4.469 4.340 -0.000 0.000 0.202 68 Q C 0.241 176.248 176.000 0.011 0.000 0.896 68 Q CA 0.178 55.988 55.803 0.012 0.000 0.942 68 Q CB 0.433 29.183 28.738 0.019 0.000 1.083 68 Q HN 0.419 nan 8.270 nan 0.000 0.510 69 C N 0.120 119.424 119.300 0.006 0.000 2.355 69 C HA 0.302 4.762 4.460 -0.000 0.000 0.332 69 C C 1.747 176.774 174.990 0.062 0.000 1.255 69 C CA -0.766 58.262 59.018 0.017 0.000 1.792 69 C CB 0.674 28.397 27.740 -0.027 0.000 2.300 69 C HN 0.527 nan 8.230 nan 0.000 0.515 70 H N 1.148 120.195 119.070 -0.039 0.000 2.436 70 H HA 0.238 4.794 4.556 -0.000 0.000 0.294 70 H C 0.142 175.450 175.328 -0.033 0.000 1.048 70 H CA 0.847 56.873 56.048 -0.035 0.000 1.353 70 H CB 0.317 30.068 29.762 -0.019 0.000 1.414 70 H HN 0.570 nan 8.280 nan 0.000 0.536 71 I N 2.333 122.878 120.570 -0.042 0.000 2.404 71 I HA 0.208 4.378 4.170 -0.000 0.000 0.293 71 I C -0.887 175.171 176.117 -0.099 0.000 0.992 71 I CA -0.489 60.754 61.300 -0.094 0.000 1.149 71 I CB 2.241 40.187 38.000 -0.090 0.000 1.315 71 I HN 0.069 nan 8.210 nan 0.000 0.446 72 L N 7.286 128.460 121.223 -0.082 0.000 2.356 72 L HA 0.585 4.925 4.340 -0.000 0.000 0.277 72 L C -0.658 176.107 176.870 -0.175 0.000 0.996 72 L CA -0.544 54.179 54.840 -0.194 0.000 0.822 72 L CB 2.044 44.000 42.059 -0.172 0.000 1.256 72 L HN 0.474 nan 8.230 nan 0.000 0.413 73 I N 2.989 123.371 120.570 -0.313 0.000 2.362 73 I HA 0.335 4.505 4.170 -0.000 0.000 0.289 73 I C -0.857 175.044 176.117 -0.361 0.000 0.994 73 I CA -0.278 60.906 61.300 -0.193 0.000 1.158 73 I CB 1.418 39.282 38.000 -0.226 0.000 1.315 73 I HN 0.358 nan 8.210 nan 0.000 0.451 74 F N 5.333 125.252 119.950 -0.051 0.000 2.385 74 F HA 0.588 5.114 4.527 -0.000 0.000 0.360 74 F C 0.549 176.295 175.800 -0.090 0.000 1.122 74 F CA -0.511 57.456 58.000 -0.055 0.000 1.090 74 F CB 1.391 40.366 39.000 -0.040 0.000 1.150 74 F HN 0.417 nan 8.300 nan 0.000 0.472 75 A N 2.854 125.685 122.820 0.018 0.000 2.303 75 A HA 0.751 5.070 4.320 -0.000 0.000 0.320 75 A C -0.322 177.269 177.584 0.011 0.000 1.192 75 A CA -0.485 51.549 52.037 -0.006 0.000 0.821 75 A CB 1.320 20.278 19.000 -0.070 0.000 1.188 75 A HN 0.626 nan 8.150 nan 0.000 0.492 76 T N 3.567 118.131 114.554 0.017 0.000 2.932 76 T HA 0.671 5.021 4.350 -0.000 0.000 0.318 76 T C -3.232 171.409 174.700 -0.098 0.000 1.265 76 T CA -1.306 60.777 62.100 -0.028 0.000 1.036 76 T CB 1.924 70.821 68.868 0.048 0.000 1.209 76 T HN 0.422 nan 8.240 nan 0.000 0.484 77 P HA 0.431 nan 4.420 nan 0.000 0.276 77 P C -0.626 176.448 177.300 -0.377 0.000 1.244 77 P CA -0.477 62.435 63.100 -0.314 0.000 0.801 77 P CB 0.819 32.230 31.700 -0.482 0.000 1.006 78 I N 2.339 122.775 120.570 -0.224 0.000 2.291 78 I HA 0.169 4.339 4.170 -0.000 0.000 0.290 78 I C -0.248 175.811 176.117 -0.097 0.000 1.050 78 I CA -0.516 60.696 61.300 -0.147 0.000 1.245 78 I CB -0.052 37.901 38.000 -0.078 0.000 1.405 78 I HN 0.200 nan 8.210 nan 0.000 0.478 79 Y N 4.657 124.915 120.300 -0.069 0.000 2.331 79 Y HA 0.203 4.753 4.550 0.000 0.000 0.338 79 Y C -0.337 175.562 175.900 -0.001 0.000 0.976 79 Y CA -1.947 56.112 58.100 -0.068 0.000 1.137 79 Y CB 0.764 39.290 38.460 0.110 0.000 1.172 79 Y HN 0.540 nan 8.280 nan 0.000 0.478 80 W N 4.543 125.770 121.300 -0.122 0.000 5.963 80 W HA -0.275 4.385 4.660 -0.001 0.000 0.400 80 W C 0.008 176.504 176.519 -0.037 0.000 1.530 80 W CA 0.420 57.672 57.345 -0.155 0.000 1.004 80 W CB -2.428 27.052 29.460 0.034 0.000 2.706 80 W HN 0.654 nan 8.180 nan 0.000 1.495 81 F N -2.422 117.603 119.950 0.125 0.000 3.006 81 F HA -0.240 4.286 4.527 -0.000 0.000 0.289 81 F C 1.346 177.183 175.800 0.062 0.000 0.772 81 F CA 1.129 59.174 58.000 0.076 0.000 1.162 81 F CB -1.625 37.418 39.000 0.073 0.000 1.382 81 F HN 0.306 nan 8.300 nan 0.000 0.406 82 G N -0.832 108.053 108.800 0.142 0.000 3.176 82 G HA2 0.748 4.707 3.960 -0.000 0.000 0.272 82 G HA3 0.748 4.707 3.960 -0.000 0.000 0.272 82 G C -0.147 174.763 174.900 0.017 0.000 1.349 82 G CA -0.683 44.457 45.100 0.066 0.000 0.953 82 G HN 0.250 nan 8.290 nan 0.000 0.559 83 M N -0.130 119.446 119.600 -0.040 0.000 2.012 83 M HA 0.590 5.070 4.480 -0.000 0.000 0.248 83 M C 0.780 177.063 176.300 -0.028 0.000 1.238 83 M CA -0.514 54.766 55.300 -0.034 0.000 0.980 83 M CB 0.679 33.256 32.600 -0.039 0.000 1.346 83 M HN 0.572 nan 8.290 nan 0.000 0.511 84 S N -0.198 115.451 115.700 -0.085 0.000 2.600 84 S HA 0.341 4.811 4.470 -0.000 0.000 0.265 84 S C 1.074 175.753 174.600 0.131 0.000 1.325 84 S CA -0.365 57.825 58.200 -0.017 0.000 1.002 84 S CB 0.678 63.810 63.200 -0.114 0.000 0.921 84 S HN 0.872 nan 8.310 nan 0.000 0.554 85 G N 0.665 109.606 108.800 0.236 0.000 2.422 85 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.218 85 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.218 85 G C 1.530 176.494 174.900 0.107 0.000 1.146 85 G CA 1.235 46.425 45.100 0.151 0.000 0.769 85 G HN 0.998 nan 8.290 nan 0.000 0.547 86 T N -0.187 114.432 114.554 0.108 0.000 2.746 86 T HA -0.087 4.263 4.350 -0.000 0.000 0.267 86 T C 2.308 177.079 174.700 0.119 0.000 1.039 86 T CA 1.308 63.464 62.100 0.093 0.000 1.142 86 T CB -0.327 68.570 68.868 0.049 0.000 0.866 86 T HN 0.075 nan 8.240 nan 0.000 0.444 87 L N 1.243 122.526 121.223 0.099 0.000 2.093 87 L HA 0.194 4.534 4.340 -0.000 0.000 0.208 87 L C 2.498 179.434 176.870 0.109 0.000 1.085 87 L CA 1.788 56.718 54.840 0.149 0.000 0.755 87 L CB -0.868 41.281 42.059 0.148 0.000 0.904 87 L HN 0.193 nan 8.230 nan 0.000 0.435 88 K N -0.416 120.002 120.400 0.030 0.000 2.032 88 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 88 K C 1.906 178.473 176.600 -0.054 0.000 1.048 88 K CA 1.856 58.110 56.287 -0.055 0.000 0.927 88 K CB -0.620 31.855 32.500 -0.043 0.000 0.712 88 K HN 0.265 nan 8.250 nan 0.000 0.441 89 L N 0.078 121.310 121.223 0.015 0.000 2.141 89 L HA 0.013 4.353 4.340 -0.000 0.000 0.209 89 L C 2.096 178.974 176.870 0.014 0.000 1.094 89 L CA 1.263 56.104 54.840 0.001 0.000 0.763 89 L CB -0.698 41.384 42.059 0.038 0.000 0.908 89 L HN 0.214 nan 8.230 nan 0.000 0.437 90 F N 0.067 119.997 119.950 -0.034 0.000 2.084 90 F HA -0.192 4.334 4.527 -0.000 0.000 0.296 90 F C 2.315 178.020 175.800 -0.159 0.000 1.111 90 F CA 1.562 59.597 58.000 0.058 0.000 1.224 90 F CB -0.230 38.851 39.000 0.136 0.000 0.991 90 F HN -0.042 nan 8.300 nan 0.000 0.471 91 I N 0.168 120.474 120.570 -0.440 0.000 2.226 91 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 91 I C 1.953 177.611 176.117 -0.765 0.000 1.100 91 I CA 1.449 62.064 61.300 -1.142 0.000 1.374 91 I CB -0.624 36.847 38.000 -0.882 0.000 1.057 91 I HN 0.088 nan 8.210 nan 0.000 0.413 92 D N 0.619 120.779 120.400 -0.400 0.000 2.158 92 D HA -0.221 4.419 4.640 -0.000 0.000 0.197 92 D C 2.191 178.375 176.300 -0.193 0.000 0.995 92 D CA 1.083 54.932 54.000 -0.252 0.000 0.846 92 D CB -0.281 40.413 40.800 -0.177 0.000 0.941 92 D HN 0.201 nan 8.370 nan 0.000 0.456 93 R N -0.468 119.888 120.500 -0.239 0.000 2.237 93 R HA -0.111 4.229 4.340 -0.000 0.000 0.219 93 R C 1.608 177.916 176.300 0.013 0.000 1.080 93 R CA 0.477 56.445 56.100 -0.221 0.000 0.995 93 R CB -0.131 29.837 30.300 -0.554 0.000 0.875 93 R HN 0.176 nan 8.270 nan 0.000 0.462 94 W N 0.238 121.475 121.300 -0.105 0.000 2.364 94 W HA -0.077 4.582 4.660 -0.000 0.000 0.281 94 W C 2.135 178.664 176.519 0.017 0.000 1.219 94 W CA 0.728 58.066 57.345 -0.011 0.000 1.220 94 W CB -0.894 28.658 29.460 0.153 0.000 1.127 94 W HN 0.076 nan 8.180 nan 0.000 0.556 95 S N -0.481 115.335 115.700 0.192 0.000 2.368 95 S HA -0.257 4.213 4.470 -0.000 0.000 0.225 95 S C 1.786 176.436 174.600 0.083 0.000 1.030 95 S CA 1.706 59.978 58.200 0.120 0.000 0.999 95 S CB -0.381 62.836 63.200 0.029 0.000 0.844 95 S HN 0.458 nan 8.310 nan 0.000 0.459 96 Q N 0.594 120.414 119.800 0.034 0.000 2.083 96 Q HA -0.099 4.240 4.340 -0.000 0.000 0.198 96 Q C 1.804 177.819 176.000 0.025 0.000 0.969 96 Q CA 1.540 57.351 55.803 0.014 0.000 0.838 96 Q CB -0.271 28.446 28.738 -0.036 0.000 0.900 96 Q HN 0.446 nan 8.270 nan 0.000 0.436 97 T N 1.481 116.022 114.554 -0.021 0.000 2.833 97 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 97 T C 1.652 176.272 174.700 -0.132 0.000 1.054 97 T CA 0.889 62.878 62.100 -0.186 0.000 1.135 97 T CB -0.114 68.326 68.868 -0.713 0.000 0.869 97 T HN 0.264 nan 8.240 nan 0.000 0.466 98 L N 1.118 122.372 121.223 0.052 0.000 2.450 98 L HA -0.016 4.324 4.340 -0.000 0.000 0.224 98 L C 2.213 179.180 176.870 0.161 0.000 1.149 98 L CA 1.014 55.995 54.840 0.236 0.000 0.816 98 L CB -0.232 42.011 42.059 0.307 0.000 0.932 98 L HN 0.371 nan 8.230 nan 0.000 0.449 99 R N -2.368 118.197 120.500 0.108 0.000 2.572 99 R HA 0.190 4.530 4.340 -0.000 0.000 0.370 99 R C -0.152 176.193 176.300 0.075 0.000 1.005 99 R CA -0.412 55.742 56.100 0.088 0.000 1.146 99 R CB -0.020 30.323 30.300 0.072 0.000 1.390 99 R HN -0.084 nan 8.270 nan 0.000 0.553 100 D N 2.517 122.971 120.400 0.090 0.000 2.325 100 D HA 0.164 4.804 4.640 -0.000 0.000 0.251 100 D C -1.573 174.767 176.300 0.068 0.000 1.196 100 D CA -2.419 51.635 54.000 0.090 0.000 0.866 100 D CB 1.897 42.795 40.800 0.164 0.000 1.101 100 D HN -0.088 nan 8.370 nan 0.000 0.476 101 P HA -0.110 nan 4.420 nan 0.000 0.219 101 P C 1.288 178.551 177.300 -0.061 0.000 1.146 101 P CA 0.771 63.868 63.100 -0.004 0.000 0.808 101 P CB 0.208 31.899 31.700 -0.014 0.000 0.779 102 R N -0.986 119.424 120.500 -0.150 0.000 2.152 102 R HA -0.050 4.289 4.340 -0.000 0.000 0.232 102 R C 0.016 175.974 176.300 -0.569 0.000 1.117 102 R CA 1.017 56.873 56.100 -0.407 0.000 0.981 102 R CB -0.198 29.741 30.300 -0.602 0.000 0.870 102 R HN 0.135 nan 8.270 nan 0.000 0.451 103 F N -0.176 119.784 119.950 0.016 0.000 2.523 103 F HA 0.379 4.906 4.527 -0.000 0.000 0.322 103 F C -1.875 173.969 175.800 0.073 0.000 1.361 103 F CA -2.606 55.419 58.000 0.041 0.000 1.151 103 F CB 1.672 40.678 39.000 0.009 0.000 1.391 103 F HN -0.099 nan 8.300 nan 0.000 0.566 104 P HA -0.178 nan 4.420 nan 0.000 0.217 104 P C 0.253 177.636 177.300 0.137 0.000 1.148 104 P CA 1.657 64.830 63.100 0.121 0.000 0.834 104 P CB 0.211 31.951 31.700 0.067 0.000 0.783 105 D N -3.287 117.209 120.400 0.160 0.000 2.402 105 D HA 0.081 4.721 4.640 -0.000 0.000 0.216 105 D C 1.056 177.432 176.300 0.128 0.000 1.128 105 D CA -0.362 53.707 54.000 0.115 0.000 0.833 105 D CB -0.703 40.140 40.800 0.072 0.000 0.971 105 D HN -0.028 nan 8.370 nan 0.000 0.503 106 F N 2.349 122.320 119.950 0.035 0.000 2.045 106 F HA -0.361 4.166 4.527 -0.000 0.000 0.297 106 F C 2.227 177.980 175.800 -0.078 0.000 1.114 106 F CA 1.703 59.677 58.000 -0.044 0.000 1.207 106 F CB -0.073 38.901 39.000 -0.044 0.000 0.964 106 F HN -0.191 nan 8.300 nan 0.000 0.486 107 K N 0.379 120.750 120.400 -0.049 0.000 2.015 107 K HA -0.271 4.049 4.320 -0.000 0.000 0.216 107 K C 2.283 178.763 176.600 -0.200 0.000 1.052 107 K CA 2.143 58.333 56.287 -0.161 0.000 0.937 107 K CB -0.973 31.512 32.500 -0.024 0.000 0.719 107 K HN 0.429 nan 8.250 nan 0.000 0.446 108 Q N 0.646 120.379 119.800 -0.112 0.000 2.084 108 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 108 Q C 2.075 178.000 176.000 -0.125 0.000 0.978 108 Q CA 1.933 57.676 55.803 -0.099 0.000 0.844 108 Q CB -0.143 28.565 28.738 -0.051 0.000 0.898 108 Q HN 0.591 nan 8.270 nan 0.000 0.426 109 Q N -0.726 118.993 119.800 -0.134 0.000 2.061 109 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 109 Q C 2.173 178.049 176.000 -0.207 0.000 0.984 109 Q CA 1.571 57.292 55.803 -0.136 0.000 0.846 109 Q CB -0.084 28.593 28.738 -0.101 0.000 0.902 109 Q HN 0.359 nan 8.270 nan 0.000 0.421 110 M N 0.454 119.826 119.600 -0.380 0.000 2.229 110 M HA -0.094 4.386 4.480 -0.000 0.000 0.264 110 M C 2.367 178.520 176.300 -0.244 0.000 1.063 110 M CA 1.419 56.469 55.300 -0.417 0.000 1.114 110 M CB -1.014 31.127 32.600 -0.765 0.000 1.387 110 M HN 0.231 nan 8.290 nan 0.000 0.420 111 S N 0.581 116.157 115.700 -0.207 0.000 2.500 111 S HA -0.047 4.423 4.470 -0.000 0.000 0.239 111 S C 1.501 176.054 174.600 -0.079 0.000 0.989 111 S CA 1.135 59.254 58.200 -0.135 0.000 0.951 111 S CB -1.002 62.121 63.200 -0.128 0.000 0.759 111 S HN 0.422 nan 8.310 nan 0.000 0.523 112 V N -2.698 117.184 119.914 -0.054 0.000 3.578 112 V HA 0.404 4.524 4.120 -0.000 0.000 0.290 112 V C 0.349 176.506 176.094 0.104 0.000 1.376 112 V CA -0.683 61.632 62.300 0.024 0.000 1.083 112 V CB -0.722 31.116 31.823 0.024 0.000 0.911 112 V HN 0.225 nan 8.190 nan 0.000 0.433 113 K N 1.234 121.641 120.400 0.012 0.000 2.126 113 K HA 0.508 4.828 4.320 -0.000 0.000 0.257 113 K C -0.438 176.056 176.600 -0.176 0.000 1.007 113 K CA -0.333 55.930 56.287 -0.040 0.000 0.928 113 K CB 0.958 33.426 32.500 -0.053 0.000 1.013 113 K HN 0.377 nan 8.250 nan 0.000 0.473 114 Q N 0.416 120.040 119.800 -0.294 0.000 2.256 114 Q HA 0.476 4.816 4.340 -0.000 0.000 0.257 114 Q C -1.101 174.745 176.000 -0.258 0.000 0.936 114 Q CA -0.702 54.928 55.803 -0.288 0.000 0.903 114 Q CB 2.004 30.572 28.738 -0.284 0.000 1.263 114 Q HN 0.642 nan 8.270 nan 0.000 0.440 115 A N 2.798 125.366 122.820 -0.420 0.000 2.355 115 A HA 0.780 5.100 4.320 -0.000 0.000 0.324 115 A C -1.663 175.639 177.584 -0.471 0.000 1.117 115 A CA -0.387 51.369 52.037 -0.469 0.000 0.785 115 A CB 0.819 19.105 19.000 -1.191 0.000 1.254 115 A HN 0.697 nan 8.150 nan 0.000 0.453 116 Y N -0.170 120.106 120.300 -0.041 0.000 2.581 116 Y HA 0.613 5.162 4.550 -0.000 0.000 0.345 116 Y C -0.224 175.779 175.900 0.172 0.000 1.036 116 Y CA -0.880 57.304 58.100 0.141 0.000 1.042 116 Y CB 2.569 41.044 38.460 0.025 0.000 1.289 116 Y HN 0.452 nan 8.280 nan 0.000 0.471 117 V N 3.642 123.806 119.914 0.416 0.000 2.709 117 V HA 0.487 4.607 4.120 -0.000 0.000 0.308 117 V C -0.770 175.445 176.094 0.201 0.000 1.062 117 V CA -0.827 61.579 62.300 0.176 0.000 0.901 117 V CB 2.079 33.879 31.823 -0.038 0.000 1.003 117 V HN 0.553 nan 8.190 nan 0.000 0.425 118 I N 3.860 124.492 120.570 0.103 0.000 2.410 118 I HA 0.777 4.947 4.170 -0.000 0.000 0.286 118 I C -0.064 176.097 176.117 0.073 0.000 1.009 118 I CA -0.502 60.851 61.300 0.089 0.000 1.111 118 I CB 1.843 39.861 38.000 0.031 0.000 1.262 118 I HN 0.702 nan 8.210 nan 0.000 0.443 119 A N 6.345 129.222 122.820 0.095 0.000 2.374 119 A HA 0.845 5.165 4.320 -0.000 0.000 0.305 119 A C -1.144 176.469 177.584 0.049 0.000 1.053 119 A CA -0.506 51.576 52.037 0.074 0.000 0.726 119 A CB 1.797 20.869 19.000 0.120 0.000 1.229 119 A HN 0.395 nan 8.150 nan 0.000 0.431 120 V N 1.631 121.549 119.914 0.006 0.000 2.487 120 V HA 0.833 4.953 4.120 -0.000 0.000 0.298 120 V C 0.561 176.640 176.094 -0.025 0.000 1.028 120 V CA 0.154 62.453 62.300 -0.002 0.000 0.860 120 V CB 1.755 33.572 31.823 -0.009 0.000 0.991 120 V HN 1.340 nan 8.190 nan 0.000 0.427 121 G N 2.063 110.854 108.800 -0.015 0.000 2.672 121 G HA2 0.568 4.528 3.960 -0.000 0.000 0.292 121 G HA3 0.568 4.528 3.960 -0.000 0.000 0.292 121 G C 0.328 175.208 174.900 -0.032 0.000 1.375 121 G CA 0.001 45.076 45.100 -0.040 0.000 0.890 121 G HN 0.913 nan 8.290 nan 0.000 0.476 122 G N -0.984 107.782 108.800 -0.057 0.000 3.233 122 G HA2 0.276 4.236 3.960 -0.000 0.000 0.234 122 G HA3 0.276 4.236 3.960 -0.000 0.000 0.234 122 G C -0.165 174.713 174.900 -0.037 0.000 1.137 122 G CA 0.122 45.197 45.100 -0.042 0.000 0.763 122 G HN 0.476 nan 8.290 nan 0.000 0.549 123 D N 0.877 121.256 120.400 -0.035 0.000 2.432 123 D HA 0.118 4.758 4.640 -0.000 0.000 0.265 123 D C 0.402 176.746 176.300 0.074 0.000 1.160 123 D CA -0.771 53.240 54.000 0.018 0.000 0.911 123 D CB -0.185 40.628 40.800 0.021 0.000 1.052 123 D HN -0.024 nan 8.370 nan 0.000 0.508 124 N N 3.451 122.184 118.700 0.055 0.000 2.700 124 N HA -0.179 4.561 4.740 -0.000 0.000 0.265 124 N C -1.538 174.019 175.510 0.078 0.000 0.975 124 N CA 0.524 53.611 53.050 0.061 0.000 0.800 124 N CB 0.025 38.548 38.487 0.061 0.000 0.908 124 N HN 0.336 nan 8.380 nan 0.000 0.551 125 P HA -0.251 nan 4.420 nan 0.000 0.218 125 P C 1.098 178.448 177.300 0.083 0.000 1.148 125 P CA 1.656 64.803 63.100 0.079 0.000 0.822 125 P CB -0.026 31.709 31.700 0.057 0.000 0.784 126 K N -1.104 119.342 120.400 0.076 0.000 2.281 126 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 126 K C 1.686 178.329 176.600 0.072 0.000 1.046 126 K CA 1.317 57.653 56.287 0.082 0.000 0.938 126 K CB -0.351 32.192 32.500 0.071 0.000 0.737 126 K HN 0.101 nan 8.250 nan 0.000 0.458 127 I N 1.016 121.624 120.570 0.065 0.000 3.366 127 I HA 0.014 4.184 4.170 -0.000 0.000 0.267 127 I C 1.693 177.845 176.117 0.058 0.000 1.149 127 I CA 0.606 61.937 61.300 0.051 0.000 1.436 127 I CB -0.463 37.561 38.000 0.039 0.000 1.379 127 I HN 0.098 nan 8.210 nan 0.000 0.460 128 K N 0.922 121.378 120.400 0.093 0.000 2.439 128 K HA 0.039 4.359 4.320 -0.000 0.000 0.197 128 K C 1.661 178.378 176.600 0.195 0.000 1.041 128 K CA 0.852 57.224 56.287 0.142 0.000 0.970 128 K CB -0.080 32.582 32.500 0.270 0.000 0.773 128 K HN 0.338 nan 8.250 nan 0.000 0.479 129 G N 0.387 109.269 108.800 0.137 0.000 3.088 129 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.217 129 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.217 129 G C 1.215 176.152 174.900 0.061 0.000 1.159 129 G CA -0.242 44.928 45.100 0.117 0.000 0.760 129 G HN 0.054 nan 8.290 nan 0.000 0.550 130 L N 0.466 121.711 121.223 0.037 0.000 2.083 130 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 130 L C -0.067 176.794 176.870 -0.016 0.000 1.083 130 L CA 1.063 55.897 54.840 -0.010 0.000 0.752 130 L CB -1.100 40.956 42.059 -0.006 0.000 0.899 130 L HN 0.100 nan 8.230 nan 0.000 0.433 131 P HA -0.201 nan 4.420 nan 0.000 0.216 131 P C 1.766 179.050 177.300 -0.026 0.000 1.150 131 P CA 1.107 64.201 63.100 -0.011 0.000 0.837 131 P CB 0.058 31.759 31.700 0.002 0.000 0.786 132 L N -0.827 120.396 121.223 -0.001 0.000 2.046 132 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 132 L C 1.974 178.855 176.870 0.019 0.000 1.077 132 L CA 1.971 56.789 54.840 -0.037 0.000 0.747 132 L CB -1.255 40.824 42.059 0.034 0.000 0.896 132 L HN -0.129 nan 8.230 nan 0.000 0.432 133 I N -0.381 120.228 120.570 0.066 0.000 2.286 133 I HA -0.275 3.894 4.170 -0.000 0.000 0.248 133 I C 2.523 178.703 176.117 0.106 0.000 1.115 133 I CA 1.312 62.677 61.300 0.110 0.000 1.392 133 I CB -1.339 36.517 38.000 -0.240 0.000 1.065 133 I HN 0.496 nan 8.210 nan 0.000 0.418 134 Q N -0.111 119.674 119.800 -0.025 0.000 2.172 134 Q HA -0.217 4.123 4.340 -0.000 0.000 0.200 134 Q C 2.188 178.074 176.000 -0.190 0.000 0.964 134 Q CA 1.031 56.768 55.803 -0.110 0.000 0.855 134 Q CB -0.129 28.534 28.738 -0.124 0.000 0.918 134 Q HN 0.559 nan 8.270 nan 0.000 0.444 135 Q N 0.056 119.767 119.800 -0.148 0.000 2.046 135 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 135 Q C 1.573 177.391 176.000 -0.304 0.000 0.975 135 Q CA 1.150 56.834 55.803 -0.198 0.000 0.836 135 Q CB 0.024 28.588 28.738 -0.290 0.000 0.896 135 Q HN 0.278 nan 8.270 nan 0.000 0.428 136 F N 1.436 121.181 119.950 -0.342 0.000 2.126 136 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 136 F C 2.342 177.714 175.800 -0.714 0.000 1.096 136 F CA 1.700 59.258 58.000 -0.735 0.000 1.255 136 F CB -0.471 38.117 39.000 -0.688 0.000 0.997 136 F HN 0.288 nan 8.300 nan 0.000 0.479 137 E N -0.730 119.471 120.200 0.003 0.000 2.058 137 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 137 E C 2.205 178.872 176.600 0.111 0.000 0.997 137 E CA 1.624 58.157 56.400 0.221 0.000 0.801 137 E CB -0.160 29.643 29.700 0.171 0.000 0.746 137 E HN 0.424 nan 8.360 nan 0.000 0.450 138 H N 0.271 119.366 119.070 0.041 0.000 2.357 138 H HA -0.068 4.488 4.556 -0.000 0.000 0.301 138 H C 2.351 177.722 175.328 0.071 0.000 1.082 138 H CA 1.325 57.414 56.048 0.068 0.000 1.342 138 H CB -0.288 29.472 29.762 -0.002 0.000 1.389 138 H HN 0.272 nan 8.280 nan 0.000 0.511 139 I N 0.200 120.761 120.570 -0.014 0.000 2.127 139 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 139 I C 2.106 178.295 176.117 0.121 0.000 1.075 139 I CA 1.277 62.524 61.300 -0.088 0.000 1.334 139 I CB -0.335 37.402 38.000 -0.439 0.000 1.040 139 I HN 0.034 nan 8.210 nan 0.000 0.405 140 F N 0.056 120.084 119.950 0.130 0.000 2.134 140 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 140 F C 2.630 178.527 175.800 0.162 0.000 1.097 140 F CA 1.717 59.778 58.000 0.103 0.000 1.264 140 F CB -1.482 37.490 39.000 -0.047 0.000 1.001 140 F HN 0.159 nan 8.300 nan 0.000 0.479 141 H N -0.807 118.453 119.070 0.316 0.000 2.387 141 H HA -0.229 4.327 4.556 -0.000 0.000 0.299 141 H C 2.127 177.580 175.328 0.207 0.000 1.090 141 H CA 1.759 57.950 56.048 0.239 0.000 1.332 141 H CB -0.578 29.326 29.762 0.237 0.000 1.386 141 H HN 0.175 nan 8.280 nan 0.000 0.516 142 F N -0.007 120.020 119.950 0.127 0.000 2.171 142 F HA -0.174 4.353 4.527 -0.000 0.000 0.300 142 F C 1.693 177.496 175.800 0.004 0.000 1.090 142 F CA 1.159 59.191 58.000 0.053 0.000 1.293 142 F CB -0.026 39.033 39.000 0.097 0.000 1.013 142 F HN 0.193 nan 8.300 nan 0.000 0.486 143 M N -0.105 119.601 119.600 0.177 0.000 2.556 143 M HA 0.252 4.731 4.480 -0.000 0.000 0.245 143 M C 1.893 178.136 176.300 -0.095 0.000 1.128 143 M CA 0.977 56.300 55.300 0.039 0.000 1.069 143 M CB -1.411 31.270 32.600 0.135 0.000 1.469 143 M HN 0.381 nan 8.290 nan 0.000 0.494 144 G N 1.261 109.990 108.800 -0.117 0.000 2.162 144 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 144 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 144 G C 0.203 175.068 174.900 -0.059 0.000 0.976 144 G CA 0.172 45.189 45.100 -0.138 0.000 0.655 144 G HN 0.443 nan 8.290 nan 0.000 0.533 145 M N 1.608 121.208 119.600 -0.001 0.000 2.211 145 M HA 0.414 4.894 4.480 -0.000 0.000 0.356 145 M C 0.529 176.828 176.300 -0.001 0.000 1.216 145 M CA -0.027 55.259 55.300 -0.023 0.000 1.134 145 M CB 1.221 33.804 32.600 -0.029 0.000 1.564 145 M HN 0.087 nan 8.290 nan 0.000 0.463 146 S N 3.114 118.779 115.700 -0.059 0.000 2.481 146 S HA 0.250 4.719 4.470 -0.000 0.000 0.276 146 S C -0.569 173.992 174.600 -0.066 0.000 1.247 146 S CA -0.507 57.676 58.200 -0.028 0.000 1.053 146 S CB 0.140 63.301 63.200 -0.065 0.000 0.925 146 S HN 0.429 nan 8.310 nan 0.000 0.491 147 F N 4.649 124.519 119.950 -0.134 0.000 2.423 147 F HA 0.334 4.861 4.527 -0.000 0.000 0.356 147 F C 0.969 176.635 175.800 -0.223 0.000 1.170 147 F CA -1.514 56.382 58.000 -0.174 0.000 1.163 147 F CB 0.184 39.271 39.000 0.145 0.000 1.318 147 F HN 0.483 nan 8.300 nan 0.000 0.569 148 K N 3.006 123.254 120.400 -0.252 0.000 2.228 148 K HA 0.248 4.568 4.320 -0.000 0.000 0.202 148 K C 0.990 177.371 176.600 -0.366 0.000 1.051 148 K CA 0.740 56.751 56.287 -0.459 0.000 0.960 148 K CB -0.121 31.869 32.500 -0.850 0.000 0.743 148 K HN 0.728 nan 8.250 nan 0.000 0.458 149 G N -0.072 108.540 108.800 -0.314 0.000 2.328 149 G HA2 0.396 4.355 3.960 -0.000 0.000 0.295 149 G HA3 0.396 4.355 3.960 -0.000 0.000 0.295 149 G C -1.952 173.025 174.900 0.127 0.000 1.413 149 G CA -0.804 44.208 45.100 -0.147 0.000 0.817 149 G HN 0.077 nan 8.290 nan 0.000 0.546 150 Y N -2.757 117.569 120.300 0.043 0.000 2.689 150 Y HA 0.815 5.365 4.550 -0.000 0.000 0.333 150 Y C -1.241 174.702 175.900 0.073 0.000 1.208 150 Y CA -1.635 56.541 58.100 0.126 0.000 1.055 150 Y CB 1.381 39.936 38.460 0.158 0.000 1.304 150 Y HN 0.731 nan 8.280 nan 0.000 0.455 151 V N 2.525 122.595 119.914 0.261 0.000 2.623 151 V HA 0.439 4.559 4.120 -0.000 0.000 0.304 151 V C -0.876 175.360 176.094 0.236 0.000 1.054 151 V CA -0.791 61.602 62.300 0.155 0.000 0.882 151 V CB 1.810 33.671 31.823 0.064 0.000 1.002 151 V HN 0.741 nan 8.190 nan 0.000 0.424 152 L N 4.354 125.710 121.223 0.222 0.000 2.294 152 L HA 0.760 5.100 4.340 -0.000 0.000 0.283 152 L C 0.705 177.634 176.870 0.098 0.000 1.015 152 L CA -0.138 54.803 54.840 0.169 0.000 0.831 152 L CB 1.516 43.686 42.059 0.184 0.000 1.217 152 L HN 0.807 nan 8.230 nan 0.000 0.420 153 G N 1.994 110.835 108.800 0.067 0.000 2.417 153 G HA2 0.447 4.407 3.960 -0.000 0.000 0.334 153 G HA3 0.447 4.407 3.960 -0.000 0.000 0.334 153 G C -1.161 173.754 174.900 0.025 0.000 1.150 153 G CA -0.330 44.792 45.100 0.037 0.000 0.923 153 G HN 0.544 nan 8.290 nan 0.000 0.485 154 E N -0.027 120.182 120.200 0.015 0.000 2.156 154 E HA 0.597 4.947 4.350 -0.000 0.000 0.279 154 E C -0.009 176.589 176.600 -0.003 0.000 0.965 154 E CA -0.525 55.880 56.400 0.009 0.000 0.789 154 E CB 1.255 30.963 29.700 0.013 0.000 1.098 154 E HN 0.785 nan 8.360 nan 0.000 0.397 155 G N 2.668 111.465 108.800 -0.006 0.000 2.442 155 G HA2 0.082 4.042 3.960 -0.000 0.000 0.296 155 G HA3 0.082 4.042 3.960 -0.000 0.000 0.296 155 G C -0.504 174.391 174.900 -0.009 0.000 1.564 155 G CA -0.474 44.621 45.100 -0.009 0.000 0.828 155 G HN 0.577 nan 8.290 nan 0.000 0.571 156 N N -0.812 117.884 118.700 -0.007 0.000 2.218 156 N HA 0.114 4.854 4.740 -0.000 0.000 0.224 156 N C 0.031 175.544 175.510 0.005 0.000 1.248 156 N CA -0.078 52.969 53.050 -0.006 0.000 0.875 156 N CB 1.084 39.559 38.487 -0.018 0.000 1.165 156 N HN 0.352 nan 8.380 nan 0.000 0.485 157 R N 1.053 121.556 120.500 0.004 0.000 2.750 157 R HA 0.542 4.882 4.340 -0.000 0.000 0.281 157 R C -2.806 173.499 176.300 0.008 0.000 0.972 157 R CA -2.053 54.053 56.100 0.009 0.000 0.912 157 R CB 1.236 31.540 30.300 0.006 0.000 1.187 157 R HN -0.008 nan 8.270 nan 0.000 0.464 158 P HA -0.016 nan 4.420 nan 0.000 0.261 158 P C 0.724 178.026 177.300 0.003 0.000 1.173 158 P CA 1.363 64.469 63.100 0.010 0.000 0.760 158 P CB 0.414 32.123 31.700 0.014 0.000 0.783 159 G N 3.193 111.992 108.800 -0.002 0.000 2.241 159 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 159 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 159 G C 1.064 175.953 174.900 -0.018 0.000 0.998 159 G CA 0.349 45.444 45.100 -0.008 0.000 0.621 159 G HN 0.434 nan 8.290 nan 0.000 0.519 160 D N 0.207 120.598 120.400 -0.015 0.000 2.182 160 D HA -0.016 4.623 4.640 -0.000 0.000 0.201 160 D C 2.186 178.463 176.300 -0.038 0.000 0.986 160 D CA 1.103 55.091 54.000 -0.021 0.000 0.847 160 D CB -0.147 40.646 40.800 -0.012 0.000 0.942 160 D HN 0.452 nan 8.370 nan 0.000 0.467 161 I N 0.497 121.045 120.570 -0.037 0.000 3.241 161 I HA -0.101 4.068 4.170 -0.000 0.000 0.280 161 I C 1.627 177.686 176.117 -0.097 0.000 1.320 161 I CA 0.571 61.839 61.300 -0.053 0.000 1.413 161 I CB -0.096 37.883 38.000 -0.034 0.000 1.060 161 I HN -0.014 nan 8.210 nan 0.000 0.500 162 L N -0.442 120.719 121.223 -0.103 0.000 2.395 162 L HA -0.007 4.333 4.340 -0.000 0.000 0.218 162 L C 2.403 179.089 176.870 -0.307 0.000 1.130 162 L CA 0.465 55.208 54.840 -0.160 0.000 0.826 162 L CB -0.509 41.498 42.059 -0.086 0.000 0.941 162 L HN 0.208 nan 8.230 nan 0.000 0.451 163 R N -0.047 120.328 120.500 -0.210 0.000 2.210 163 R HA -0.067 4.273 4.340 -0.000 0.000 0.203 163 R C 0.495 176.669 176.300 -0.210 0.000 1.010 163 R CA 0.443 56.429 56.100 -0.189 0.000 1.008 163 R CB 0.231 30.499 30.300 -0.054 0.000 0.923 163 R HN 0.086 nan 8.270 nan 0.000 0.469 164 D N 0.935 121.221 120.400 -0.190 0.000 2.631 164 D HA -0.001 4.639 4.640 -0.000 0.000 0.227 164 D C 0.525 176.755 176.300 -0.117 0.000 1.146 164 D CA -0.099 53.843 54.000 -0.095 0.000 1.009 164 D CB 0.041 40.813 40.800 -0.045 0.000 1.057 164 D HN 0.291 nan 8.370 nan 0.000 0.509 165 H N 0.899 119.973 119.070 0.008 0.000 2.422 165 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 165 H C 1.378 176.708 175.328 0.004 0.000 1.098 165 H CA 1.071 57.122 56.048 0.005 0.000 1.315 165 H CB 0.455 30.219 29.762 0.004 0.000 1.382 165 H HN 0.554 nan 8.280 nan 0.000 0.523 166 Q N -0.012 119.852 119.800 0.106 0.000 2.167 166 Q HA -0.034 4.306 4.340 -0.000 0.000 0.202 166 Q C 2.514 178.534 176.000 0.032 0.000 0.970 166 Q CA 1.006 56.845 55.803 0.060 0.000 0.855 166 Q CB 0.076 28.843 28.738 0.048 0.000 0.911 166 Q HN 0.407 nan 8.270 nan 0.000 0.438 167 A N 0.791 123.622 122.820 0.019 0.000 1.874 167 A HA -0.081 4.238 4.320 -0.000 0.000 0.214 167 A C 2.057 179.641 177.584 0.001 0.000 1.189 167 A CA 0.724 52.766 52.037 0.008 0.000 0.615 167 A CB -0.531 18.470 19.000 0.002 0.000 0.830 167 A HN 0.246 nan 8.150 nan 0.000 0.443 168 L N -0.110 121.110 121.223 -0.005 0.000 2.042 168 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 168 L C 2.844 179.722 176.870 0.014 0.000 1.076 168 L CA 1.485 56.325 54.840 -0.001 0.000 0.749 168 L CB -0.639 41.417 42.059 -0.006 0.000 0.893 168 L HN 0.316 nan 8.230 nan 0.000 0.432 169 S N 0.231 115.947 115.700 0.028 0.000 2.351 169 S HA -0.218 4.252 4.470 -0.000 0.000 0.220 169 S C 2.274 176.875 174.600 0.002 0.000 1.035 169 S CA 1.318 59.532 58.200 0.023 0.000 1.031 169 S CB -0.503 62.715 63.200 0.029 0.000 0.928 169 S HN 0.499 nan 8.310 nan 0.000 0.433 170 A N 1.884 124.701 122.820 -0.005 0.000 1.892 170 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 170 A C 2.409 179.975 177.584 -0.031 0.000 1.188 170 A CA 2.076 54.097 52.037 -0.025 0.000 0.631 170 A CB -1.346 17.636 19.000 -0.030 0.000 0.822 170 A HN 0.558 nan 8.150 nan 0.000 0.447 171 A N -0.591 122.216 122.820 -0.022 0.000 1.908 171 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 171 A C 2.447 180.007 177.584 -0.040 0.000 1.181 171 A CA 2.291 54.308 52.037 -0.033 0.000 0.627 171 A CB -0.896 18.090 19.000 -0.022 0.000 0.818 171 A HN 0.507 nan 8.150 nan 0.000 0.445 172 S N -0.317 115.373 115.700 -0.018 0.000 2.355 172 S HA -0.117 4.353 4.470 -0.000 0.000 0.222 172 S C 1.744 176.336 174.600 -0.013 0.000 1.031 172 S CA 1.353 59.550 58.200 -0.005 0.000 0.993 172 S CB -0.255 62.950 63.200 0.009 0.000 0.859 172 S HN 0.652 nan 8.310 nan 0.000 0.453 173 R N 0.616 121.104 120.500 -0.020 0.000 2.335 173 R HA 0.252 4.592 4.340 -0.000 0.000 0.223 173 R C 1.577 177.852 176.300 -0.042 0.000 0.940 173 R CA -0.133 55.953 56.100 -0.023 0.000 1.086 173 R CB -0.205 30.084 30.300 -0.019 0.000 1.073 173 R HN 0.220 nan 8.270 nan 0.000 0.504 174 L N 0.526 121.706 121.223 -0.071 0.000 2.005 174 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 174 L C 0.745 177.518 176.870 -0.161 0.000 1.072 174 L CA 1.733 56.513 54.840 -0.099 0.000 0.744 174 L CB -0.014 41.961 42.059 -0.140 0.000 0.895 174 L HN 0.055 nan 8.230 nan 0.000 0.433 175 L N 0.000 121.067 121.223 -0.259 0.000 2.949 175 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 175 L CA 0.000 54.657 54.840 -0.305 0.000 0.813 175 L CB 0.000 41.790 42.059 -0.448 0.000 0.961 175 L HN 0.000 nan 8.230 nan 0.000 0.502