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 2bmg_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 0.000 176.069 176.117 -0.080 0.000 1.063 16 I CA 0.000 61.273 61.300 -0.045 0.000 1.566 16 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 17 V N 5.995 125.859 119.914 -0.084 0.000 2.408 17 V HA 0.719 4.839 4.120 0.001 0.000 0.267 17 V C 1.090 177.124 176.094 -0.101 0.000 1.047 17 V CA 1.231 63.449 62.300 -0.137 0.000 0.937 17 V CB 0.432 32.188 31.823 -0.111 0.000 0.999 17 V HN 1.166 nan 8.190 nan 0.000 0.472 18 G N 4.321 113.050 108.800 -0.118 0.000 2.488 18 G HA2 0.306 4.266 3.960 0.001 0.000 0.237 18 G HA3 0.306 4.266 3.960 0.001 0.000 0.237 18 G C 0.575 175.444 174.900 -0.052 0.000 1.209 18 G CA -0.348 44.711 45.100 -0.067 0.000 0.929 18 G HN 2.257 nan 8.290 nan 0.000 0.578 19 G N -1.771 107.008 108.800 -0.033 0.000 2.740 19 G HA2 0.277 4.238 3.960 0.001 0.000 0.250 19 G HA3 0.277 4.238 3.960 0.001 0.000 0.250 19 G C -0.160 174.720 174.900 -0.032 0.000 1.358 19 G CA 1.147 46.229 45.100 -0.030 0.000 0.897 19 G HN 1.526 nan 8.290 nan 0.000 0.567 20 Q N -0.039 119.741 119.800 -0.034 0.000 2.495 20 Q HA 0.514 4.855 4.340 0.001 0.000 0.283 20 Q C 0.412 176.380 176.000 -0.053 0.000 1.097 20 Q CA -0.380 55.402 55.803 -0.035 0.000 0.836 20 Q CB 1.569 30.292 28.738 -0.026 0.000 1.426 20 Q HN 0.948 nan 8.270 nan 0.000 0.459 21 E N -0.667 119.501 120.200 -0.054 0.000 2.301 21 E HA 0.304 4.655 4.350 0.001 0.000 0.275 21 E C -0.785 175.763 176.600 -0.087 0.000 1.030 21 E CA -0.533 55.821 56.400 -0.076 0.000 0.852 21 E CB 0.870 30.536 29.700 -0.057 0.000 1.060 21 E HN 0.372 nan 8.360 nan 0.000 0.401 22 c N 4.768 123.293 118.600 -0.124 0.000 2.657 22 c HA 0.151 4.722 4.570 0.001 0.000 0.404 22 c C 0.560 174.581 174.090 -0.114 0.000 1.369 22 c CA -0.504 55.742 56.329 -0.138 0.000 1.665 22 c CB -1.023 41.371 42.510 -0.194 0.000 2.453 22 c HN 0.609 nan 8.230 nan 0.000 0.599 23 K N 1.841 122.181 120.400 -0.099 0.000 2.117 23 K HA 0.152 4.473 4.320 0.001 0.000 0.240 23 K C 0.042 176.585 176.600 -0.096 0.000 1.031 23 K CA -0.434 55.806 56.287 -0.079 0.000 0.909 23 K CB 0.283 32.747 32.500 -0.060 0.000 1.097 23 K HN 0.617 nan 8.250 nan 0.000 0.492 24 D N 0.096 120.452 120.400 -0.074 0.000 2.554 24 D HA 0.072 4.712 4.640 0.001 0.000 0.251 24 D C 0.802 177.037 176.300 -0.109 0.000 1.213 24 D CA 1.892 55.845 54.000 -0.078 0.000 0.900 24 D CB -0.261 40.508 40.800 -0.053 0.000 1.135 24 D HN 0.651 nan 8.370 nan 0.000 0.522 25 G N 3.370 112.081 108.800 -0.148 0.000 2.153 25 G HA2 -0.337 3.624 3.960 0.001 0.000 0.252 25 G HA3 -0.337 3.624 3.960 0.001 0.000 0.252 25 G C 0.878 175.604 174.900 -0.290 0.000 0.994 25 G CA 0.476 45.454 45.100 -0.203 0.000 0.698 25 G HN 0.621 nan 8.290 nan 0.000 0.521 26 E N -1.280 118.744 120.200 -0.293 0.000 2.340 26 E HA 0.142 4.493 4.350 0.001 0.000 0.194 26 E C 0.809 177.078 176.600 -0.551 0.000 0.996 26 E CA 0.931 57.132 56.400 -0.333 0.000 0.869 26 E CB 0.271 29.850 29.700 -0.201 0.000 0.835 26 E HN 0.526 nan 8.360 nan 0.000 0.493 27 c N 1.705 119.928 118.600 -0.630 0.000 3.359 27 c HA 0.213 4.784 4.570 0.001 0.000 0.194 27 c C -1.504 171.997 174.090 -0.982 0.000 1.659 27 c CA -1.062 54.737 56.329 -0.884 0.000 1.338 27 c CB 0.122 42.371 42.510 -0.434 0.000 2.109 27 c HN 0.259 nan 8.230 nan 0.000 0.518 28 P HA -0.112 nan 4.420 nan 0.000 0.225 28 P C 0.683 177.736 177.300 -0.412 0.000 1.148 28 P CA 1.396 64.103 63.100 -0.654 0.000 0.779 28 P CB 0.001 31.378 31.700 -0.539 0.000 0.780 29 W N -0.689 120.581 121.300 -0.051 0.000 3.290 29 W HA 0.439 5.100 4.660 0.001 0.000 0.287 29 W C 0.600 177.132 176.519 0.022 0.000 1.288 29 W CA -0.784 56.553 57.345 -0.013 0.000 1.725 29 W CB -1.440 28.006 29.460 -0.023 0.000 1.103 29 W HN -0.141 nan 8.180 nan 0.000 0.670 30 Q N 2.688 122.513 119.800 0.041 0.000 2.332 30 Q HA 0.491 4.832 4.340 0.001 0.000 0.263 30 Q C -0.524 175.550 176.000 0.123 0.000 0.979 30 Q CA 0.287 56.148 55.803 0.097 0.000 0.885 30 Q CB 1.078 29.814 28.738 -0.004 0.000 1.218 30 Q HN 0.251 nan 8.270 nan 0.000 0.405 31 A N 3.859 126.764 122.820 0.142 0.000 2.435 31 A HA 0.736 5.057 4.320 0.001 0.000 0.304 31 A C -1.930 175.717 177.584 0.105 0.000 1.064 31 A CA -0.710 51.402 52.037 0.125 0.000 0.727 31 A CB 1.390 20.462 19.000 0.120 0.000 1.284 31 A HN 0.665 nan 8.150 nan 0.000 0.415 32 L N 1.741 123.007 121.223 0.072 0.000 2.365 32 L HA 0.640 4.980 4.340 0.001 0.000 0.273 32 L C -1.124 175.699 176.870 -0.078 0.000 1.000 32 L CA -0.390 54.447 54.840 -0.005 0.000 0.819 32 L CB 1.570 43.607 42.059 -0.037 0.000 1.284 32 L HN 0.643 nan 8.230 nan 0.000 0.418 33 L N 6.311 127.371 121.223 -0.271 0.000 2.275 33 L HA 0.530 4.871 4.340 0.001 0.000 0.288 33 L C -0.256 176.383 176.870 -0.386 0.000 1.046 33 L CA -0.563 54.041 54.840 -0.394 0.000 0.805 33 L CB 1.102 42.566 42.059 -0.991 0.000 1.193 33 L HN 0.606 nan 8.230 nan 0.000 0.426 34 I N 0.304 120.919 120.570 0.075 0.000 2.509 34 I HA 0.500 4.671 4.170 0.001 0.000 0.293 34 I C -0.396 176.007 176.117 0.476 0.000 1.020 34 I CA -0.898 60.543 61.300 0.236 0.000 1.088 34 I CB 1.879 39.947 38.000 0.113 0.000 1.267 34 I HN 0.534 nan 8.210 nan 0.000 0.430 35 N N 3.272 122.246 118.700 0.456 0.000 2.366 35 N HA 0.146 4.887 4.740 0.001 0.000 0.277 35 N C 0.302 175.911 175.510 0.165 0.000 1.275 35 N CA -0.490 52.730 53.050 0.283 0.000 0.964 35 N CB 0.228 38.764 38.487 0.082 0.000 1.167 35 N HN 0.684 nan 8.380 nan 0.000 0.568 36 E N -1.584 118.677 120.200 0.103 0.000 2.401 36 E HA -0.204 4.147 4.350 0.001 0.000 0.199 36 E C 0.456 177.085 176.600 0.048 0.000 1.023 36 E CA 0.875 57.314 56.400 0.064 0.000 0.859 36 E CB -0.043 29.681 29.700 0.040 0.000 0.780 36 E HN 0.658 nan 8.360 nan 0.000 0.523 37 E N 0.469 120.700 120.200 0.052 0.000 2.479 37 E HA 0.013 4.364 4.350 0.001 0.000 0.193 37 E C 0.069 176.694 176.600 0.042 0.000 1.049 37 E CA 0.145 56.568 56.400 0.038 0.000 0.870 37 E CB -0.013 29.707 29.700 0.033 0.000 0.944 37 E HN 0.181 nan 8.360 nan 0.000 0.492 38 N N 0.263 118.999 118.700 0.060 0.000 2.925 38 N HA -0.182 4.558 4.740 0.001 0.000 0.244 38 N C -1.174 174.361 175.510 0.042 0.000 1.000 38 N CA 0.764 53.842 53.050 0.048 0.000 0.895 38 N CB -0.548 37.950 38.487 0.018 0.000 1.119 38 N HN 0.435 nan 8.380 nan 0.000 0.569 39 E N 0.264 120.507 120.200 0.073 0.000 2.242 39 E HA 0.537 4.888 4.350 0.001 0.000 0.275 39 E C 0.478 177.150 176.600 0.120 0.000 1.002 39 E CA -0.653 55.786 56.400 0.065 0.000 0.841 39 E CB 1.257 30.999 29.700 0.070 0.000 1.109 39 E HN 0.189 nan 8.360 nan 0.000 0.394 40 G N 1.621 110.441 108.800 0.034 0.000 2.339 40 G HA2 0.328 4.289 3.960 0.001 0.000 0.287 40 G HA3 0.328 4.289 3.960 0.001 0.000 0.287 40 G C -0.181 174.777 174.900 0.097 0.000 1.163 40 G CA -0.691 44.405 45.100 -0.008 0.000 0.872 40 G HN 0.643 nan 8.290 nan 0.000 0.464 41 F N -0.317 119.631 119.950 -0.003 0.000 2.740 41 F HA 0.550 5.078 4.527 0.002 0.000 0.304 41 F C 0.477 176.273 175.800 -0.007 0.000 1.098 41 F CA -1.367 56.632 58.000 -0.001 0.000 1.258 41 F CB 0.123 39.113 39.000 -0.017 0.000 1.061 41 F HN 0.438 nan 8.300 nan 0.000 0.598 42 c N 0.714 118.967 118.600 -0.579 0.000 3.173 42 c HA 0.805 5.375 4.570 0.001 0.000 0.310 42 c C 0.705 174.621 174.090 -0.290 0.000 1.306 42 c CA -0.584 55.523 56.329 -0.371 0.000 1.426 42 c CB 1.173 43.410 42.510 -0.457 0.000 1.800 42 c HN 0.682 nan 8.230 nan 0.000 0.470 43 G N 0.089 108.818 108.800 -0.119 0.000 2.531 43 G HA2 0.798 4.759 3.960 0.001 0.000 0.313 43 G HA3 0.798 4.759 3.960 0.001 0.000 0.313 43 G C -0.338 174.543 174.900 -0.031 0.000 1.238 43 G CA 0.138 45.224 45.100 -0.024 0.000 0.994 43 G HN 1.344 nan 8.290 nan 0.000 0.493 44 G N -2.090 106.736 108.800 0.044 0.000 2.623 44 G HA2 0.550 4.511 3.960 0.001 0.000 0.290 44 G HA3 0.550 4.511 3.960 0.001 0.000 0.290 44 G C -1.303 173.677 174.900 0.133 0.000 1.437 44 G CA -0.405 44.738 45.100 0.071 0.000 0.798 44 G HN 0.680 nan 8.290 nan 0.000 0.488 45 T N 1.051 115.698 114.554 0.155 0.000 2.824 45 T HA 0.485 4.836 4.350 0.001 0.000 0.282 45 T C 0.217 175.037 174.700 0.199 0.000 0.993 45 T CA -0.261 61.956 62.100 0.196 0.000 0.967 45 T CB 1.351 70.327 68.868 0.180 0.000 0.960 45 T HN 0.429 nan 8.240 nan 0.000 0.441 46 I N 3.896 124.604 120.570 0.229 0.000 2.452 46 I HA 0.120 4.290 4.170 0.001 0.000 0.287 46 I C 0.968 177.207 176.117 0.205 0.000 1.079 46 I CA -0.017 61.416 61.300 0.222 0.000 1.387 46 I CB 0.674 38.819 38.000 0.242 0.000 1.404 46 I HN 0.599 nan 8.210 nan 0.000 0.522 47 L N 5.169 126.522 121.223 0.218 0.000 2.470 47 L HA 0.157 4.497 4.340 0.001 0.000 0.219 47 L C 0.681 177.681 176.870 0.215 0.000 1.071 47 L CA 0.291 55.248 54.840 0.194 0.000 0.850 47 L CB 0.020 42.206 42.059 0.211 0.000 1.040 47 L HN 0.809 nan 8.230 nan 0.000 0.475 48 S N -2.289 113.589 115.700 0.296 0.000 2.656 48 S HA 0.065 4.535 4.470 0.001 0.000 0.265 48 S C 0.397 175.214 174.600 0.362 0.000 1.132 48 S CA -0.347 58.070 58.200 0.362 0.000 0.819 48 S CB 1.078 64.497 63.200 0.365 0.000 1.119 48 S HN 0.254 nan 8.310 nan 0.000 0.476 49 E N 0.249 120.629 120.200 0.300 0.000 2.171 49 E HA -0.161 4.189 4.350 0.001 0.000 0.197 49 E C 0.676 177.068 176.600 -0.347 0.000 0.997 49 E CA 1.530 57.829 56.400 -0.169 0.000 0.810 49 E CB -0.477 28.979 29.700 -0.405 0.000 0.738 49 E HN 0.558 nan 8.360 nan 0.000 0.467 50 F N -0.723 119.179 119.950 -0.079 0.000 2.704 50 F HA 0.281 4.809 4.527 0.001 0.000 0.304 50 F C 0.001 175.474 175.800 -0.544 0.000 1.094 50 F CA -0.168 57.641 58.000 -0.319 0.000 1.275 50 F CB 0.553 39.313 39.000 -0.399 0.000 1.073 50 F HN -0.127 nan 8.300 nan 0.000 0.586 51 Y N 0.486 120.900 120.300 0.191 0.000 2.393 51 Y HA 0.561 5.111 4.550 0.000 0.000 0.341 51 Y C -0.143 175.837 175.900 0.133 0.000 0.988 51 Y CA -1.476 56.716 58.100 0.153 0.000 1.078 51 Y CB 1.373 39.919 38.460 0.143 0.000 1.203 51 Y HN -0.346 nan 8.280 nan 0.000 0.453 52 I N 4.416 125.151 120.570 0.275 0.000 2.498 52 I HA 0.259 4.430 4.170 0.001 0.000 0.290 52 I C -1.029 175.226 176.117 0.231 0.000 1.032 52 I CA -0.937 60.493 61.300 0.217 0.000 1.073 52 I CB 1.682 39.782 38.000 0.166 0.000 1.251 52 I HN 0.411 nan 8.210 nan 0.000 0.426 53 L N 6.019 127.363 121.223 0.201 0.000 2.289 53 L HA 0.709 5.050 4.340 0.001 0.000 0.285 53 L C 0.028 176.977 176.870 0.131 0.000 1.049 53 L CA 0.777 55.728 54.840 0.186 0.000 0.804 53 L CB 1.454 43.624 42.059 0.185 0.000 1.195 53 L HN 0.803 nan 8.230 nan 0.000 0.428 54 T N 3.051 117.662 114.554 0.094 0.000 2.618 54 T HA 0.837 5.188 4.350 0.001 0.000 0.293 54 T C -1.413 173.254 174.700 -0.054 0.000 1.093 54 T CA -0.060 62.047 62.100 0.012 0.000 1.061 54 T CB 1.187 70.034 68.868 -0.035 0.000 1.498 54 T HN 0.840 nan 8.240 nan 0.000 0.494 55 A N 0.494 123.220 122.820 -0.157 0.000 2.292 55 A HA 0.750 5.071 4.320 0.001 0.000 0.319 55 A C 1.340 178.669 177.584 -0.425 0.000 1.206 55 A CA 0.181 52.072 52.037 -0.244 0.000 0.835 55 A CB 0.605 19.461 19.000 -0.239 0.000 1.164 55 A HN 1.132 nan 8.150 nan 0.000 0.505 56 A N 1.657 124.154 122.820 -0.538 0.000 1.908 56 A HA -0.198 4.123 4.320 0.001 0.000 0.218 56 A C 1.859 178.806 177.584 -1.062 0.000 1.181 56 A CA 1.966 53.526 52.037 -0.796 0.000 0.627 56 A CB -1.095 17.213 19.000 -1.153 0.000 0.818 56 A HN 1.135 nan 8.150 nan 0.000 0.445 57 H N -1.425 116.925 119.070 -1.200 0.000 2.489 57 H HA -0.113 4.443 4.556 0.000 0.000 0.293 57 H C 1.841 176.892 175.328 -0.461 0.000 1.066 57 H CA 1.529 57.046 56.048 -0.886 0.000 1.305 57 H CB -0.946 28.512 29.762 -0.506 0.000 1.386 57 H HN 0.419 nan 8.280 nan 0.000 0.551 58 c N 1.190 119.289 118.600 -0.835 0.000 2.456 58 c HA 0.057 4.627 4.570 0.001 0.000 0.279 58 c C 2.823 176.814 174.090 -0.165 0.000 1.427 58 c CA 0.128 56.193 56.329 -0.440 0.000 1.778 58 c CB -1.017 41.235 42.510 -0.429 0.000 1.842 58 c HN 0.510 nan 8.230 nan 0.000 0.531 59 L N -1.068 120.045 121.223 -0.184 0.000 2.610 59 L HA 0.003 4.344 4.340 0.001 0.000 0.232 59 L C 0.514 177.593 176.870 0.348 0.000 1.149 59 L CA 0.749 55.624 54.840 0.059 0.000 0.872 59 L CB -0.473 41.668 42.059 0.136 0.000 0.992 59 L HN 0.511 nan 8.230 nan 0.000 0.447 60 Y N 0.929 121.202 120.300 -0.044 0.000 2.793 60 Y HA 0.458 5.008 4.550 -0.001 0.000 0.374 60 Y C 1.225 177.089 175.900 -0.060 0.000 1.135 60 Y CA -1.267 56.826 58.100 -0.012 0.000 1.451 60 Y CB 0.012 38.496 38.460 0.040 0.000 1.541 60 Y HN 0.093 nan 8.280 nan 0.000 0.546 61 A N 1.672 124.322 122.820 -0.283 0.000 2.592 61 A HA -0.236 4.085 4.320 0.001 0.000 0.234 61 A C 1.485 179.077 177.584 0.013 0.000 1.049 61 A CA 0.979 52.878 52.037 -0.229 0.000 0.874 61 A CB 0.319 19.045 19.000 -0.456 0.000 0.896 61 A HN 0.957 nan 8.150 nan 0.000 0.466 62 K N 1.722 122.142 120.400 0.032 0.000 2.044 62 K HA 0.036 4.356 4.320 0.001 0.000 0.204 62 K C 0.737 177.417 176.600 0.133 0.000 1.049 62 K CA 0.759 57.088 56.287 0.069 0.000 0.945 62 K CB 0.156 32.674 32.500 0.029 0.000 0.724 62 K HN 0.550 nan 8.250 nan 0.000 0.440 63 R N 0.418 121.001 120.500 0.139 0.000 2.686 63 R HA 0.403 4.743 4.340 0.001 0.000 0.283 63 R C -1.439 175.009 176.300 0.246 0.000 0.978 63 R CA -0.737 55.434 56.100 0.117 0.000 0.897 63 R CB 1.860 32.182 30.300 0.035 0.000 1.192 63 R HN 0.303 nan 8.270 nan 0.000 0.457 64 F N -1.078 118.938 119.950 0.109 0.000 2.678 64 F HA 0.589 5.117 4.527 0.001 0.000 0.308 64 F C -1.080 174.796 175.800 0.128 0.000 1.118 64 F CA -1.117 56.988 58.000 0.174 0.000 0.959 64 F CB 1.269 40.482 39.000 0.355 0.000 1.305 64 F HN 0.193 nan 8.300 nan 0.000 0.443 65 K N 1.110 121.623 120.400 0.188 0.000 2.303 65 K HA 0.877 5.198 4.320 0.001 0.000 0.233 65 K C -1.625 175.104 176.600 0.214 0.000 1.046 65 K CA -1.362 54.972 56.287 0.078 0.000 0.895 65 K CB 2.543 35.073 32.500 0.049 0.000 1.220 65 K HN 0.511 nan 8.250 nan 0.000 0.470 66 V N 1.344 121.350 119.914 0.153 0.000 2.531 66 V HA 0.408 4.529 4.120 0.001 0.000 0.301 66 V C -0.641 175.532 176.094 0.131 0.000 1.034 66 V CA -0.853 61.543 62.300 0.160 0.000 0.865 66 V CB 1.555 33.480 31.823 0.170 0.000 0.995 66 V HN 0.608 nan 8.190 nan 0.000 0.424 67 R N 3.316 123.870 120.500 0.090 0.000 2.460 67 R HA 0.847 5.188 4.340 0.001 0.000 0.303 67 R C -1.046 175.310 176.300 0.093 0.000 0.968 67 R CA -0.386 55.759 56.100 0.074 0.000 0.889 67 R CB 1.953 32.261 30.300 0.013 0.000 1.123 67 R HN 0.682 nan 8.270 nan 0.000 0.455 68 V N 0.226 120.207 119.914 0.111 0.000 3.001 68 V HA 0.771 4.892 4.120 0.001 0.000 0.314 68 V C 0.532 176.674 176.094 0.081 0.000 1.099 68 V CA -0.144 62.221 62.300 0.108 0.000 0.989 68 V CB 1.589 33.489 31.823 0.128 0.000 1.040 68 V HN 0.955 nan 8.190 nan 0.000 0.434 69 G N 1.002 109.842 108.800 0.066 0.000 2.221 69 G HA2 -0.195 3.765 3.960 0.001 0.000 0.265 69 G HA3 -0.195 3.765 3.960 0.001 0.000 0.265 69 G C -0.340 174.587 174.900 0.045 0.000 1.041 69 G CA 0.632 45.757 45.100 0.041 0.000 0.807 69 G HN 1.291 nan 8.290 nan 0.000 0.502 70 D N -1.264 119.186 120.400 0.083 0.000 2.362 70 D HA 0.646 5.286 4.640 0.001 0.000 0.247 70 D C 1.268 177.713 176.300 0.242 0.000 1.050 70 D CA -1.004 53.059 54.000 0.105 0.000 0.839 70 D CB 0.812 41.635 40.800 0.039 0.000 1.283 70 D HN 0.135 nan 8.370 nan 0.000 0.477 71 R N 2.132 122.756 120.500 0.206 0.000 2.517 71 R HA 0.236 4.577 4.340 0.001 0.000 0.265 71 R C 0.043 176.521 176.300 0.295 0.000 0.921 71 R CA -0.209 56.030 56.100 0.231 0.000 1.054 71 R CB 0.582 30.918 30.300 0.060 0.000 1.340 71 R HN 0.374 nan 8.270 nan 0.000 0.551 72 N N 0.835 119.653 118.700 0.198 0.000 2.549 72 N HA 0.022 4.762 4.740 0.001 0.000 0.281 72 N C 0.201 175.728 175.510 0.030 0.000 1.084 72 N CA -0.056 53.076 53.050 0.137 0.000 0.862 72 N CB 1.433 39.965 38.487 0.075 0.000 1.333 72 N HN -0.068 nan 8.380 nan 0.000 0.523 73 T N 0.051 114.581 114.554 -0.039 0.000 3.228 73 T HA -0.083 4.267 4.350 0.001 0.000 0.261 73 T C 0.465 175.127 174.700 -0.064 0.000 1.171 73 T CA 0.539 62.555 62.100 -0.139 0.000 1.056 73 T CB -0.404 68.318 68.868 -0.244 0.000 0.938 73 T HN 0.738 nan 8.240 nan 0.000 0.539 74 E N -0.212 119.975 120.200 -0.021 0.000 3.575 74 E HA 0.505 4.855 4.350 0.001 0.000 0.201 74 E C -0.257 176.339 176.600 -0.005 0.000 0.999 74 E CA -0.785 55.608 56.400 -0.012 0.000 1.315 74 E CB 0.345 30.045 29.700 0.001 0.000 1.146 74 E HN 0.440 nan 8.360 nan 0.000 0.453 75 Q N 0.167 119.961 119.800 -0.010 0.000 2.907 75 Q HA 0.207 4.547 4.340 0.001 0.000 0.310 75 Q C -1.586 174.409 176.000 -0.009 0.000 0.861 75 Q CA -0.850 54.950 55.803 -0.005 0.000 0.769 75 Q CB 1.535 30.275 28.738 0.003 0.000 1.465 75 Q HN 0.126 nan 8.270 nan 0.000 0.449 76 E N 1.659 121.855 120.200 -0.006 0.000 2.437 76 E HA 0.091 4.442 4.350 0.001 0.000 0.238 76 E C -0.798 175.800 176.600 -0.005 0.000 0.969 76 E CA -0.116 56.279 56.400 -0.008 0.000 0.759 76 E CB 1.332 31.026 29.700 -0.011 0.000 1.283 76 E HN 0.646 nan 8.360 nan 0.000 0.416 77 E N 1.413 121.612 120.200 -0.001 0.000 2.505 77 E HA -0.026 4.324 4.350 0.001 0.000 0.197 77 E C 1.088 177.686 176.600 -0.003 0.000 1.111 77 E CA 0.621 57.021 56.400 -0.000 0.000 0.887 77 E CB -0.258 29.444 29.700 0.004 0.000 0.913 77 E HN 0.785 nan 8.360 nan 0.000 0.517 78 G N -0.114 108.683 108.800 -0.006 0.000 2.270 78 G HA2 -0.390 3.571 3.960 0.001 0.000 0.268 78 G HA3 -0.390 3.571 3.960 0.001 0.000 0.268 78 G C 0.931 175.827 174.900 -0.006 0.000 0.982 78 G CA 0.525 45.621 45.100 -0.008 0.000 0.628 78 G HN 0.528 nan 8.290 nan 0.000 0.544 79 G N 0.148 108.947 108.800 -0.002 0.000 2.494 79 G HA2 0.349 4.310 3.960 0.001 0.000 0.216 79 G HA3 0.349 4.310 3.960 0.001 0.000 0.216 79 G C 0.648 175.554 174.900 0.009 0.000 1.140 79 G CA 0.900 46.003 45.100 0.004 0.000 0.801 79 G HN 0.606 nan 8.290 nan 0.000 0.536 80 E N 0.077 120.280 120.200 0.005 0.000 2.458 80 E HA 0.439 4.790 4.350 0.001 0.000 0.264 80 E C 0.129 176.726 176.600 -0.004 0.000 1.097 80 E CA 0.954 57.357 56.400 0.005 0.000 0.973 80 E CB 0.534 30.229 29.700 -0.008 0.000 0.963 80 E HN 0.392 nan 8.360 nan 0.000 0.451 81 A N 0.818 123.637 122.820 -0.001 0.000 2.530 81 A HA 0.463 4.784 4.320 0.001 0.000 0.297 81 A C -1.385 176.169 177.584 -0.050 0.000 1.059 81 A CA -0.776 51.234 52.037 -0.045 0.000 0.782 81 A CB 1.010 20.005 19.000 -0.008 0.000 1.301 81 A HN 0.267 nan 8.150 nan 0.000 0.394 82 V N 4.014 123.839 119.914 -0.149 0.000 2.472 82 V HA 0.548 4.669 4.120 0.001 0.000 0.290 82 V C -0.321 175.609 176.094 -0.273 0.000 1.037 82 V CA -0.390 61.844 62.300 -0.109 0.000 0.908 82 V CB 1.510 33.289 31.823 -0.072 0.000 0.985 82 V HN 0.886 nan 8.190 nan 0.000 0.454 83 H N 2.654 121.714 119.070 -0.017 0.000 2.679 83 H HA 0.445 5.001 4.556 0.001 0.000 0.360 83 H C -0.722 174.586 175.328 -0.033 0.000 1.105 83 H CA -0.621 55.410 56.048 -0.029 0.000 1.196 83 H CB 2.288 32.029 29.762 -0.034 0.000 1.636 83 H HN 0.673 nan 8.280 nan 0.000 0.531 84 E N 1.743 121.981 120.200 0.062 0.000 2.301 84 E HA 0.222 4.573 4.350 0.001 0.000 0.275 84 E C -0.249 176.335 176.600 -0.027 0.000 1.030 84 E CA -0.783 55.607 56.400 -0.016 0.000 0.852 84 E CB 2.068 31.747 29.700 -0.034 0.000 1.060 84 E HN 0.161 nan 8.360 nan 0.000 0.401 85 V N 3.251 123.087 119.914 -0.130 0.000 2.470 85 V HA -0.050 4.071 4.120 0.001 0.000 0.276 85 V C 1.292 177.331 176.094 -0.092 0.000 1.040 85 V CA 0.474 62.696 62.300 -0.130 0.000 1.008 85 V CB 0.911 32.547 31.823 -0.311 0.000 0.990 85 V HN 0.819 nan 8.190 nan 0.000 0.477 86 E N 4.770 124.945 120.200 -0.042 0.000 2.024 86 E HA 0.019 4.369 4.350 0.001 0.000 0.190 86 E C 0.156 176.739 176.600 -0.028 0.000 0.974 86 E CA 0.628 57.007 56.400 -0.035 0.000 0.810 86 E CB 0.499 30.180 29.700 -0.032 0.000 0.775 86 E HN 0.508 nan 8.360 nan 0.000 0.453 87 V N 1.458 121.366 119.914 -0.010 0.000 2.715 87 V HA 0.338 4.458 4.120 0.001 0.000 0.310 87 V C -0.573 175.563 176.094 0.071 0.000 1.054 87 V CA -0.880 61.434 62.300 0.023 0.000 0.928 87 V CB 1.905 33.744 31.823 0.026 0.000 1.007 87 V HN 0.077 nan 8.190 nan 0.000 0.437 88 V N 5.477 125.450 119.914 0.099 0.000 2.304 88 V HA 0.430 4.551 4.120 0.001 0.000 0.278 88 V C -0.165 176.027 176.094 0.163 0.000 1.018 88 V CA -0.206 62.193 62.300 0.165 0.000 0.814 88 V CB 1.146 33.091 31.823 0.203 0.000 1.021 88 V HN 0.664 nan 8.190 nan 0.000 0.440 89 I N 5.137 125.815 120.570 0.180 0.000 2.281 89 I HA 0.378 4.549 4.170 0.001 0.000 0.293 89 I C 0.307 176.612 176.117 0.313 0.000 1.085 89 I CA -0.057 61.353 61.300 0.183 0.000 1.257 89 I CB 0.611 38.660 38.000 0.081 0.000 1.430 89 I HN 0.477 nan 8.210 nan 0.000 0.489 90 K N 5.213 125.787 120.400 0.291 0.000 2.156 90 K HA 0.269 4.590 4.320 0.001 0.000 0.254 90 K C -0.175 176.645 176.600 0.367 0.000 0.950 90 K CA -0.740 55.721 56.287 0.291 0.000 0.849 90 K CB 1.097 33.720 32.500 0.205 0.000 1.100 90 K HN 0.458 nan 8.250 nan 0.000 0.434 91 H N 3.477 122.643 119.070 0.160 0.000 2.955 91 H HA -0.018 4.538 4.556 -0.000 0.000 0.290 91 H C 0.503 175.891 175.328 0.100 0.000 1.047 91 H CA 0.458 56.540 56.048 0.058 0.000 1.484 91 H CB 0.698 30.214 29.762 -0.411 0.000 1.501 91 H HN 0.728 nan 8.280 nan 0.000 0.521 92 N N 4.151 122.930 118.700 0.132 0.000 2.272 92 N HA -0.180 4.561 4.740 0.001 0.000 0.185 92 N C 1.033 176.624 175.510 0.136 0.000 1.014 92 N CA 1.162 54.292 53.050 0.133 0.000 0.870 92 N CB -0.117 38.400 38.487 0.051 0.000 0.975 92 N HN 0.500 nan 8.380 nan 0.000 0.433 93 R N -1.109 119.503 120.500 0.187 0.000 2.320 93 R HA 0.130 4.471 4.340 0.001 0.000 0.211 93 R C -0.392 175.835 176.300 -0.122 0.000 0.931 93 R CA -0.361 55.625 56.100 -0.190 0.000 1.071 93 R CB -0.321 29.469 30.300 -0.849 0.000 1.025 93 R HN 0.226 nan 8.270 nan 0.000 0.495 94 F N 1.470 121.418 119.950 -0.003 0.000 2.495 94 F HA 0.107 4.638 4.527 0.006 0.000 0.365 94 F C -0.214 175.601 175.800 0.024 0.000 1.090 94 F CA 0.362 58.379 58.000 0.029 0.000 1.235 94 F CB 0.859 39.849 39.000 -0.017 0.000 1.119 94 F HN -0.227 nan 8.300 nan 0.000 0.562 95 T N 6.425 120.366 114.554 -1.022 0.000 2.886 95 T HA 0.207 4.557 4.350 0.001 0.000 0.292 95 T C 0.536 174.592 174.700 -1.074 0.000 1.012 95 T CA -0.782 60.849 62.100 -0.782 0.000 0.982 95 T CB 2.029 70.709 68.868 -0.312 0.000 1.018 95 T HN 0.585 nan 8.240 nan 0.000 0.451 96 K N 1.381 121.375 120.400 -0.676 0.000 2.097 96 K HA -0.040 4.280 4.320 0.001 0.000 0.205 96 K C 1.985 178.467 176.600 -0.197 0.000 1.050 96 K CA 1.247 57.272 56.287 -0.437 0.000 0.938 96 K CB 0.071 32.509 32.500 -0.103 0.000 0.718 96 K HN 0.461 nan 8.250 nan 0.000 0.442 97 E N -0.674 119.423 120.200 -0.171 0.000 2.171 97 E HA -0.202 4.148 4.350 0.001 0.000 0.197 97 E C 1.696 178.218 176.600 -0.130 0.000 0.997 97 E CA 1.730 58.063 56.400 -0.110 0.000 0.810 97 E CB -0.329 29.323 29.700 -0.081 0.000 0.738 97 E HN 0.375 nan 8.360 nan 0.000 0.467 98 T N -2.639 111.820 114.554 -0.158 0.000 2.958 98 T HA 0.027 4.377 4.350 0.001 0.000 0.256 98 T C -0.200 174.435 174.700 -0.110 0.000 0.983 98 T CA -0.145 61.873 62.100 -0.136 0.000 0.924 98 T CB 0.034 68.864 68.868 -0.063 0.000 1.136 98 T HN 0.088 nan 8.240 nan 0.000 0.506 99 Y N 1.477 121.536 120.300 -0.401 0.000 4.604 99 Y HA -0.151 4.398 4.550 -0.002 0.000 0.230 99 Y C 0.176 176.078 175.900 0.003 0.000 1.066 99 Y CA 0.515 58.466 58.100 -0.249 0.000 1.990 99 Y CB -1.905 36.272 38.460 -0.472 0.000 1.619 99 Y HN 0.352 nan 8.280 nan 0.000 0.649 100 D N -0.388 120.037 120.400 0.042 0.000 2.304 100 D HA 0.350 4.991 4.640 0.001 0.000 0.247 100 D C 0.441 176.869 176.300 0.215 0.000 1.089 100 D CA 0.255 54.280 54.000 0.043 0.000 0.910 100 D CB 0.128 40.919 40.800 -0.016 0.000 1.199 100 D HN 0.063 nan 8.370 nan 0.000 0.426 101 F N 0.080 120.061 119.950 0.052 0.000 3.058 101 F HA -0.224 4.302 4.527 -0.000 0.000 0.295 101 F C 0.392 176.076 175.800 -0.194 0.000 0.875 101 F CA 0.167 58.027 58.000 -0.233 0.000 1.150 101 F CB -1.559 37.164 39.000 -0.461 0.000 1.175 101 F HN 0.325 nan 8.300 nan 0.000 0.599 102 D N 2.341 122.778 120.400 0.063 0.000 2.498 102 D HA 0.467 5.108 4.640 0.001 0.000 0.229 102 D C 0.025 176.163 176.300 -0.271 0.000 1.188 102 D CA 0.552 54.513 54.000 -0.065 0.000 1.028 102 D CB 0.064 40.959 40.800 0.159 0.000 1.087 102 D HN 0.468 nan 8.370 nan 0.000 0.510 103 I N 0.957 121.273 120.570 -0.423 0.000 2.842 103 I HA 0.639 4.810 4.170 0.001 0.000 0.297 103 I C -1.963 173.992 176.117 -0.270 0.000 1.380 103 I CA -0.563 60.498 61.300 -0.398 0.000 1.018 103 I CB 1.735 39.303 38.000 -0.720 0.000 1.311 103 I HN 0.285 nan 8.210 nan 0.000 0.439 104 A N 5.668 128.467 122.820 -0.034 0.000 2.604 104 A HA 0.783 5.104 4.320 0.001 0.000 0.295 104 A C -2.044 175.717 177.584 0.295 0.000 1.067 104 A CA -0.482 51.672 52.037 0.195 0.000 0.683 104 A CB 1.834 20.878 19.000 0.074 0.000 1.281 104 A HN 0.411 nan 8.150 nan 0.000 0.407 105 V N 1.373 121.512 119.914 0.375 0.000 2.715 105 V HA 0.642 4.763 4.120 0.001 0.000 0.310 105 V C -0.555 175.707 176.094 0.281 0.000 1.054 105 V CA -0.504 61.982 62.300 0.311 0.000 0.928 105 V CB 1.678 33.655 31.823 0.256 0.000 1.007 105 V HN 0.741 nan 8.190 nan 0.000 0.437 106 L N 3.455 124.851 121.223 0.288 0.000 2.362 106 L HA 0.680 5.021 4.340 0.001 0.000 0.275 106 L C -0.388 176.558 176.870 0.126 0.000 0.998 106 L CA -0.726 54.247 54.840 0.220 0.000 0.820 106 L CB 2.037 44.230 42.059 0.223 0.000 1.270 106 L HN 0.585 nan 8.230 nan 0.000 0.415 107 R N 3.305 123.818 120.500 0.021 0.000 2.255 107 R HA 0.632 4.973 4.340 0.001 0.000 0.326 107 R C -1.257 174.989 176.300 -0.090 0.000 0.986 107 R CA -0.222 55.750 56.100 -0.212 0.000 0.847 107 R CB 0.730 30.942 30.300 -0.146 0.000 1.111 107 R HN 0.564 nan 8.270 nan 0.000 0.452 108 L N 4.960 126.153 121.223 -0.050 0.000 2.357 108 L HA 0.364 4.705 4.340 0.001 0.000 0.273 108 L C 1.164 178.125 176.870 0.151 0.000 1.080 108 L CA -0.654 54.211 54.840 0.040 0.000 0.803 108 L CB 1.424 43.461 42.059 -0.036 0.000 1.174 108 L HN 0.719 nan 8.230 nan 0.000 0.443 109 K N 0.143 120.609 120.400 0.109 0.000 2.148 109 K HA -0.045 4.276 4.320 0.001 0.000 0.204 109 K C 0.468 177.205 176.600 0.228 0.000 1.050 109 K CA 1.130 57.491 56.287 0.124 0.000 0.942 109 K CB -0.039 32.496 32.500 0.059 0.000 0.724 109 K HN 0.800 nan 8.250 nan 0.000 0.446 110 T N -0.105 114.567 114.554 0.196 0.000 2.863 110 T HA 0.345 4.695 4.350 0.001 0.000 0.285 110 T C -2.885 171.683 174.700 -0.220 0.000 1.009 110 T CA -2.492 59.675 62.100 0.113 0.000 0.989 110 T CB 2.342 71.292 68.868 0.137 0.000 1.004 110 T HN -0.184 nan 8.240 nan 0.000 0.455 111 P HA 0.319 nan 4.420 nan 0.000 0.275 111 P C -0.167 176.758 177.300 -0.625 0.000 1.227 111 P CA -0.544 61.911 63.100 -1.075 0.000 0.781 111 P CB 0.768 31.762 31.700 -1.176 0.000 0.906 112 I N 2.031 122.161 120.570 -0.735 0.000 2.634 112 I HA 0.044 4.214 4.170 0.001 0.000 0.284 112 I C 0.869 176.636 176.117 -0.584 0.000 1.124 112 I CA 0.562 61.518 61.300 -0.574 0.000 1.417 112 I CB 0.206 37.954 38.000 -0.419 0.000 1.396 112 I HN 0.240 nan 8.210 nan 0.000 0.571 113 T N 6.824 121.199 114.554 -0.298 0.000 2.781 113 T HA 0.357 4.707 4.350 0.001 0.000 0.305 113 T C -0.168 174.443 174.700 -0.149 0.000 1.001 113 T CA -0.421 61.511 62.100 -0.280 0.000 0.950 113 T CB -0.185 68.618 68.868 -0.109 0.000 0.955 113 T HN 0.074 nan 8.240 nan 0.000 0.471 114 F N 4.501 124.440 119.950 -0.018 0.000 2.518 114 F HA 0.465 4.992 4.527 0.001 0.000 0.359 114 F C 1.407 177.203 175.800 -0.007 0.000 1.118 114 F CA -0.673 57.322 58.000 -0.008 0.000 1.287 114 F CB 0.273 39.273 39.000 0.000 0.000 1.132 114 F HN 0.599 nan 8.300 nan 0.000 0.587 115 R N 1.134 121.754 120.500 0.200 0.000 3.574 115 R HA 0.496 4.837 4.340 0.001 0.000 0.259 115 R C -1.328 175.000 176.300 0.046 0.000 0.963 115 R CA -1.160 54.996 56.100 0.093 0.000 0.804 115 R CB 0.567 30.903 30.300 0.059 0.000 1.680 115 R HN 0.358 nan 8.270 nan 0.000 0.407 116 M N 2.662 122.272 119.600 0.015 0.000 2.269 116 M HA 0.179 4.659 4.480 0.001 0.000 0.350 116 M C -0.132 176.149 176.300 -0.032 0.000 1.429 116 M CA 0.987 56.276 55.300 -0.018 0.000 1.063 116 M CB -0.361 32.228 32.600 -0.017 0.000 1.841 116 M HN 0.710 nan 8.290 nan 0.000 0.455 117 N N 1.701 120.353 118.700 -0.080 0.000 2.936 117 N HA -0.145 4.595 4.740 0.001 0.000 0.236 117 N C -1.168 174.290 175.510 -0.086 0.000 0.930 117 N CA 1.043 54.025 53.050 -0.114 0.000 0.966 117 N CB -1.244 37.199 38.487 -0.074 0.000 1.090 117 N HN 0.476 nan 8.380 nan 0.000 0.592 118 V N 0.133 120.036 119.914 -0.019 0.000 2.439 118 V HA 0.837 4.958 4.120 0.001 0.000 0.277 118 V C 0.054 176.223 176.094 0.125 0.000 1.008 118 V CA -0.147 62.196 62.300 0.071 0.000 0.846 118 V CB 1.534 33.441 31.823 0.140 0.000 1.031 118 V HN 0.393 nan 8.190 nan 0.000 0.441 119 A N 6.747 129.574 122.820 0.012 0.000 2.602 119 A HA 1.074 5.395 4.320 0.001 0.000 0.290 119 A C -3.254 174.301 177.584 -0.048 0.000 1.114 119 A CA -1.440 50.474 52.037 -0.205 0.000 0.683 119 A CB 2.574 21.471 19.000 -0.171 0.000 1.281 119 A HN 0.463 nan 8.150 nan 0.000 0.416 120 P HA 0.594 nan 4.420 nan 0.000 0.285 120 P C -0.653 176.696 177.300 0.082 0.000 1.280 120 P CA -0.269 62.851 63.100 0.032 0.000 0.862 120 P CB 1.939 33.602 31.700 -0.062 0.000 1.153 121 A N 1.153 123.968 122.820 -0.009 0.000 2.310 121 A HA 0.463 4.784 4.320 0.001 0.000 0.299 121 A C 0.271 177.737 177.584 -0.198 0.000 1.147 121 A CA -0.402 51.423 52.037 -0.354 0.000 0.818 121 A CB -0.168 18.515 19.000 -0.528 0.000 1.096 121 A HN 0.622 nan 8.150 nan 0.000 0.495 122 C N 1.600 120.730 119.300 -0.284 0.000 2.604 122 C HA 0.465 4.925 4.460 0.001 0.000 0.396 122 C C 0.909 175.946 174.990 0.077 0.000 1.282 122 C CA -0.300 58.630 59.018 -0.146 0.000 2.292 122 C CB -0.681 26.841 27.740 -0.364 0.000 2.633 122 C HN 0.772 nan 8.230 nan 0.000 0.620 123 L N 0.812 122.124 121.223 0.148 0.000 2.397 123 L HA 0.512 4.853 4.340 0.001 0.000 0.266 123 L C 0.072 177.106 176.870 0.273 0.000 1.040 123 L CA -0.392 54.566 54.840 0.197 0.000 0.800 123 L CB 0.783 42.922 42.059 0.133 0.000 1.324 123 L HN 0.627 nan 8.230 nan 0.000 0.469 124 E N -0.583 119.676 120.200 0.099 0.000 2.191 124 E HA 0.237 4.587 4.350 0.001 0.000 0.274 124 E C 0.361 177.007 176.600 0.076 0.000 0.948 124 E CA -0.375 56.063 56.400 0.063 0.000 0.802 124 E CB 1.709 31.423 29.700 0.022 0.000 1.137 124 E HN 0.304 nan 8.360 nan 0.000 0.397 125 R N 2.554 123.078 120.500 0.040 0.000 2.082 125 R HA -0.198 4.142 4.340 0.001 0.000 0.234 125 R C 0.667 176.954 176.300 -0.022 0.000 1.136 125 R CA 2.230 58.333 56.100 0.005 0.000 0.935 125 R CB -0.103 30.195 30.300 -0.003 0.000 0.842 125 R HN 0.622 nan 8.270 nan 0.000 0.430 126 D N -0.534 119.863 120.400 -0.005 0.000 2.104 126 D HA -0.205 4.436 4.640 0.001 0.000 0.194 126 D C 1.447 177.730 176.300 -0.029 0.000 0.994 126 D CA 1.267 55.252 54.000 -0.025 0.000 0.830 126 D CB -0.567 40.229 40.800 -0.007 0.000 0.959 126 D HN 0.387 nan 8.370 nan 0.000 0.452 127 W N 1.927 123.118 121.300 -0.181 0.000 2.355 127 W HA -0.159 4.501 4.660 0.001 0.000 0.309 127 W C 2.418 178.750 176.519 -0.310 0.000 1.206 127 W CA 2.491 59.688 57.345 -0.248 0.000 1.284 127 W CB -0.514 28.782 29.460 -0.272 0.000 1.145 127 W HN -0.021 nan 8.180 nan 0.000 0.502 128 A N 0.369 123.082 122.820 -0.177 0.000 1.873 128 A HA -0.309 4.012 4.320 0.001 0.000 0.218 128 A C 1.854 179.160 177.584 -0.463 0.000 1.193 128 A CA 2.235 54.032 52.037 -0.399 0.000 0.629 128 A CB -1.173 17.734 19.000 -0.155 0.000 0.826 128 A HN 0.487 nan 8.150 nan 0.000 0.447 129 E N 0.054 120.065 120.200 -0.314 0.000 2.160 129 E HA -0.123 4.228 4.350 0.001 0.000 0.195 129 E C 1.386 177.772 176.600 -0.356 0.000 0.991 129 E CA 1.243 57.456 56.400 -0.312 0.000 0.810 129 E CB -0.144 29.428 29.700 -0.213 0.000 0.742 129 E HN 0.723 nan 8.360 nan 0.000 0.466 130 S N -0.052 115.423 115.700 -0.375 0.000 2.582 130 S HA 0.169 4.640 4.470 0.001 0.000 0.249 130 S C 0.886 175.201 174.600 -0.475 0.000 1.072 130 S CA -0.257 57.728 58.200 -0.358 0.000 1.115 130 S CB -0.275 62.773 63.200 -0.253 0.000 0.790 130 S HN 0.228 nan 8.310 nan 0.000 0.459 131 M N 0.128 119.335 119.600 -0.655 0.000 2.757 131 M HA -0.262 4.218 4.480 0.001 0.000 0.145 131 M C 1.440 177.135 176.300 -1.007 0.000 0.694 131 M CA 1.762 56.411 55.300 -1.086 0.000 0.517 131 M CB -2.557 29.520 32.600 -0.870 0.000 1.912 131 M HN 0.790 nan 8.290 nan 0.000 0.355 132 T N -3.190 110.997 114.554 -0.611 0.000 3.086 132 T HA 0.159 4.510 4.350 0.001 0.000 0.250 132 T C 0.762 175.289 174.700 -0.287 0.000 1.074 132 T CA -0.158 61.695 62.100 -0.412 0.000 0.988 132 T CB 0.320 68.999 68.868 -0.316 0.000 0.988 132 T HN 0.397 nan 8.240 nan 0.000 0.530 133 Q N 1.072 120.704 119.800 -0.280 0.000 2.443 133 Q HA 0.291 4.632 4.340 0.001 0.000 0.232 133 Q C 0.894 176.922 176.000 0.047 0.000 1.026 133 Q CA -0.168 55.591 55.803 -0.074 0.000 0.924 133 Q CB 1.025 29.767 28.738 0.006 0.000 1.256 133 Q HN 0.102 nan 8.270 nan 0.000 0.519 134 K N 0.310 120.755 120.400 0.074 0.000 2.001 134 K HA -0.079 4.242 4.320 0.001 0.000 0.208 134 K C 1.021 177.727 176.600 0.177 0.000 1.048 134 K CA 1.542 57.888 56.287 0.098 0.000 0.932 134 K CB -0.075 32.455 32.500 0.050 0.000 0.715 134 K HN 0.865 nan 8.250 nan 0.000 0.437 135 T N -4.091 110.553 114.554 0.150 0.000 2.831 135 T HA 0.787 5.138 4.350 0.001 0.000 0.287 135 T C 0.123 174.843 174.700 0.032 0.000 1.070 135 T CA -0.626 61.512 62.100 0.064 0.000 1.010 135 T CB 1.927 70.800 68.868 0.008 0.000 1.264 135 T HN 0.148 nan 8.240 nan 0.000 0.532 136 G N -0.666 108.041 108.800 -0.154 0.000 2.727 136 G HA2 0.683 4.644 3.960 0.001 0.000 0.289 136 G HA3 0.683 4.644 3.960 0.001 0.000 0.289 136 G C -1.803 172.918 174.900 -0.298 0.000 1.418 136 G CA -1.058 43.893 45.100 -0.248 0.000 0.818 136 G HN 0.898 nan 8.290 nan 0.000 0.486 137 I N 0.368 120.731 120.570 -0.345 0.000 2.466 137 I HA 0.492 4.662 4.170 0.001 0.000 0.289 137 I C -0.537 175.445 176.117 -0.226 0.000 1.026 137 I CA -1.121 60.072 61.300 -0.179 0.000 1.078 137 I CB 2.064 40.091 38.000 0.046 0.000 1.249 137 I HN 0.318 nan 8.210 nan 0.000 0.429 138 V N 5.964 125.810 119.914 -0.114 0.000 2.581 138 V HA 0.810 4.930 4.120 0.001 0.000 0.303 138 V C -0.258 175.861 176.094 0.042 0.000 1.041 138 V CA 0.046 62.361 62.300 0.025 0.000 0.907 138 V CB 2.054 33.976 31.823 0.166 0.000 0.994 138 V HN 0.906 nan 8.190 nan 0.000 0.442 139 S N 3.997 119.735 115.700 0.064 0.000 2.588 139 S HA 1.036 5.507 4.470 0.001 0.000 0.275 139 S C -0.395 174.189 174.600 -0.026 0.000 1.130 139 S CA -0.104 58.093 58.200 -0.005 0.000 0.855 139 S CB 1.822 65.016 63.200 -0.010 0.000 1.116 139 S HN 2.048 nan 8.310 nan 0.000 0.472 140 G N -0.177 108.540 108.800 -0.137 0.000 2.313 140 G HA2 0.436 4.397 3.960 0.001 0.000 0.296 140 G HA3 0.436 4.397 3.960 0.001 0.000 0.296 140 G C -1.282 173.452 174.900 -0.277 0.000 1.356 140 G CA -0.793 44.224 45.100 -0.140 0.000 0.833 140 G HN 0.569 nan 8.290 nan 0.000 0.552 141 F N 1.674 121.625 119.950 0.001 0.000 2.647 141 F HA 0.403 4.930 4.527 0.001 0.000 0.300 141 F C 1.877 177.682 175.800 0.009 0.000 1.106 141 F CA 0.182 58.183 58.000 0.001 0.000 1.313 141 F CB 0.656 39.654 39.000 -0.002 0.000 1.007 141 F HN 0.678 nan 8.300 nan 0.000 0.536 142 G N 0.553 109.429 108.800 0.127 0.000 2.593 142 G HA2 0.106 4.066 3.960 0.001 0.000 0.279 142 G HA3 0.106 4.066 3.960 0.001 0.000 0.279 142 G C 0.270 175.215 174.900 0.075 0.000 1.329 142 G CA -0.677 44.480 45.100 0.096 0.000 1.036 142 G HN 0.162 nan 8.290 nan 0.000 0.555 143 R N -1.276 119.261 120.500 0.061 0.000 2.694 143 R HA 0.201 4.542 4.340 0.001 0.000 0.268 143 R C 1.626 177.929 176.300 0.004 0.000 1.061 143 R CA 0.606 56.739 56.100 0.054 0.000 1.133 143 R CB 0.451 30.790 30.300 0.064 0.000 1.020 143 R HN 0.657 nan 8.270 nan 0.000 0.475 144 T N -2.127 112.420 114.554 -0.013 0.000 3.057 144 T HA 0.077 4.428 4.350 0.001 0.000 0.254 144 T C 0.263 174.671 174.700 -0.488 0.000 1.094 144 T CA 0.437 62.425 62.100 -0.186 0.000 1.088 144 T CB 0.002 68.786 68.868 -0.141 0.000 0.934 144 T HN 0.619 nan 8.240 nan 0.000 0.497 148 K N 0.658 121.113 120.400 0.092 0.000 2.360 148 K HA 0.272 4.592 4.320 0.001 0.000 0.196 148 K C 0.785 177.425 176.600 0.066 0.000 1.049 148 K CA 0.676 57.001 56.287 0.064 0.000 1.049 148 K CB 0.866 33.389 32.500 0.039 0.000 0.881 148 K HN 0.169 nan 8.250 nan 0.000 0.542 149 G N 0.674 109.536 108.800 0.104 0.000 2.479 149 G HA2 0.061 4.022 3.960 0.001 0.000 0.275 149 G HA3 0.061 4.022 3.960 0.001 0.000 0.275 149 G C -0.424 174.529 174.900 0.087 0.000 1.421 149 G CA -0.321 44.837 45.100 0.097 0.000 1.059 149 G HN 0.380 nan 8.290 nan 0.000 0.535 150 R N -1.644 118.908 120.500 0.087 0.000 2.875 150 R HA 0.585 4.925 4.340 0.001 0.000 0.251 150 R C -0.137 176.214 176.300 0.085 0.000 1.123 150 R CA -0.772 55.374 56.100 0.075 0.000 1.064 150 R CB 0.547 30.883 30.300 0.060 0.000 1.205 150 R HN 0.355 nan 8.270 nan 0.000 0.503 151 Q N 0.772 120.621 119.800 0.081 0.000 2.354 151 Q HA -0.006 4.335 4.340 0.001 0.000 0.310 151 Q C -0.731 175.331 176.000 0.102 0.000 1.104 151 Q CA 0.789 56.648 55.803 0.093 0.000 0.968 151 Q CB 0.692 29.482 28.738 0.086 0.000 1.251 151 Q HN 0.579 nan 8.270 nan 0.000 0.411 152 S N 0.638 116.418 115.700 0.133 0.000 2.508 152 S HA 0.322 4.793 4.470 0.001 0.000 0.284 152 S C 0.611 175.345 174.600 0.223 0.000 1.192 152 S CA -0.079 58.209 58.200 0.147 0.000 1.070 152 S CB 0.828 64.100 63.200 0.120 0.000 1.004 152 S HN 0.769 nan 8.310 nan 0.000 0.493 153 T N 2.045 116.704 114.554 0.175 0.000 3.107 153 T HA 0.320 4.671 4.350 0.001 0.000 0.249 153 T C 0.451 175.327 174.700 0.294 0.000 1.096 153 T CA -0.140 62.067 62.100 0.179 0.000 1.012 153 T CB -0.031 68.889 68.868 0.087 0.000 0.977 153 T HN 0.405 nan 8.240 nan 0.000 0.527 154 R N 1.234 121.897 120.500 0.272 0.000 2.494 154 R HA 0.490 4.831 4.340 0.001 0.000 0.305 154 R C -0.887 175.370 176.300 -0.072 0.000 0.959 154 R CA -1.139 55.069 56.100 0.179 0.000 0.864 154 R CB 1.763 32.098 30.300 0.059 0.000 1.159 154 R HN 0.246 nan 8.270 nan 0.000 0.446 155 L N 2.952 123.954 121.223 -0.369 0.000 2.455 155 L HA 0.160 4.501 4.340 0.001 0.000 0.272 155 L C -0.296 176.318 176.870 -0.426 0.000 1.174 155 L CA 0.940 55.208 54.840 -0.954 0.000 0.869 155 L CB 0.168 41.745 42.059 -0.803 0.000 1.130 155 L HN 0.445 nan 8.230 nan 0.000 0.474 156 K N 5.977 126.153 120.400 -0.374 0.000 2.350 156 K HA 0.745 5.065 4.320 0.001 0.000 0.241 156 K C -0.905 175.600 176.600 -0.157 0.000 0.994 156 K CA -0.860 55.308 56.287 -0.199 0.000 0.839 156 K CB 2.118 34.535 32.500 -0.138 0.000 1.244 156 K HN 0.759 nan 8.250 nan 0.000 0.443 157 M N 0.315 119.855 119.600 -0.099 0.000 2.501 157 M HA 0.659 5.140 4.480 0.001 0.000 0.293 157 M C -1.740 174.538 176.300 -0.036 0.000 1.192 157 M CA -1.171 54.093 55.300 -0.060 0.000 0.886 157 M CB 1.986 34.555 32.600 -0.052 0.000 1.710 157 M HN 0.454 nan 8.290 nan 0.000 0.457 158 L N 1.533 122.744 121.223 -0.020 0.000 2.505 158 L HA 0.504 4.844 4.340 0.001 0.000 0.266 158 L C -1.180 175.676 176.870 -0.022 0.000 0.954 158 L CA 0.004 54.835 54.840 -0.015 0.000 0.852 158 L CB 2.391 44.446 42.059 -0.006 0.000 1.282 158 L HN 0.965 nan 8.230 nan 0.000 0.403 159 E N 3.560 123.750 120.200 -0.017 0.000 2.217 159 E HA 0.478 4.829 4.350 0.001 0.000 0.279 159 E C -1.046 175.532 176.600 -0.037 0.000 1.068 159 E CA -0.434 55.949 56.400 -0.029 0.000 0.882 159 E CB 0.761 30.458 29.700 -0.005 0.000 1.039 159 E HN 0.503 nan 8.360 nan 0.000 0.418 160 V N 3.184 123.047 119.914 -0.085 0.000 2.350 160 V HA 0.484 4.605 4.120 0.001 0.000 0.285 160 V C -2.464 173.564 176.094 -0.110 0.000 1.014 160 V CA -2.819 59.440 62.300 -0.069 0.000 0.831 160 V CB 0.973 32.761 31.823 -0.060 0.000 1.000 160 V HN 0.615 nan 8.190 nan 0.000 0.433 161 P HA 0.132 nan 4.420 nan 0.000 0.266 161 P C -0.791 176.486 177.300 -0.039 0.000 1.195 161 P CA 0.305 63.398 63.100 -0.012 0.000 0.768 161 P CB 0.129 31.850 31.700 0.035 0.000 0.838 162 Y N 1.389 121.698 120.300 0.016 0.000 2.425 162 Y HA 0.162 4.712 4.550 0.001 0.000 0.331 162 Y C 0.795 176.669 175.900 -0.045 0.000 1.157 162 Y CA 0.487 58.592 58.100 0.007 0.000 1.372 162 Y CB 0.401 38.837 38.460 -0.040 0.000 1.253 162 Y HN 0.074 nan 8.280 nan 0.000 0.536 163 V N 3.701 123.670 119.914 0.091 0.000 2.547 163 V HA 0.096 4.217 4.120 0.001 0.000 0.299 163 V C -0.332 175.724 176.094 -0.063 0.000 1.040 163 V CA -1.254 60.983 62.300 -0.105 0.000 0.913 163 V CB 1.726 33.286 31.823 -0.439 0.000 0.992 163 V HN 0.726 nan 8.190 nan 0.000 0.449 164 D N 2.722 123.072 120.400 -0.084 0.000 2.493 164 D HA -0.022 4.619 4.640 0.001 0.000 0.240 164 D C 1.323 177.588 176.300 -0.059 0.000 1.142 164 D CA 0.368 54.333 54.000 -0.058 0.000 0.872 164 D CB 0.632 41.405 40.800 -0.045 0.000 1.173 164 D HN 0.507 nan 8.370 nan 0.000 0.467 165 R N 3.072 123.551 120.500 -0.036 0.000 2.105 165 R HA -0.239 4.101 4.340 0.001 0.000 0.239 165 R C 1.574 177.867 176.300 -0.012 0.000 1.135 165 R CA 1.440 57.529 56.100 -0.018 0.000 0.967 165 R CB -0.125 30.165 30.300 -0.017 0.000 0.861 165 R HN 0.529 nan 8.270 nan 0.000 0.442 166 N N -0.102 118.590 118.700 -0.014 0.000 2.062 166 N HA -0.104 4.637 4.740 0.001 0.000 0.191 166 N C 1.492 177.007 175.510 0.008 0.000 1.042 166 N CA 2.132 55.181 53.050 -0.001 0.000 0.845 166 N CB -0.340 38.145 38.487 -0.003 0.000 1.024 166 N HN 0.071 nan 8.380 nan 0.000 0.424 167 S N -0.227 115.472 115.700 -0.001 0.000 2.374 167 S HA -0.210 4.261 4.470 0.001 0.000 0.227 167 S C 2.318 176.943 174.600 0.043 0.000 1.037 167 S CA 1.229 59.443 58.200 0.024 0.000 1.024 167 S CB -0.996 62.206 63.200 0.002 0.000 0.861 167 S HN 0.624 nan 8.310 nan 0.000 0.456 168 c N 2.339 120.919 118.600 -0.033 0.000 2.388 168 c HA -0.149 4.422 4.570 0.001 0.000 0.277 168 c C 2.538 176.675 174.090 0.078 0.000 1.210 168 c CA 1.263 57.583 56.329 -0.016 0.000 1.743 168 c CB -1.193 41.283 42.510 -0.057 0.000 2.047 168 c HN 0.571 nan 8.230 nan 0.000 0.458 169 K N 0.221 120.658 120.400 0.062 0.000 2.063 169 K HA -0.141 4.180 4.320 0.001 0.000 0.208 169 K C 1.907 178.555 176.600 0.080 0.000 1.048 169 K CA 1.609 57.943 56.287 0.079 0.000 0.928 169 K CB -0.380 32.156 32.500 0.058 0.000 0.713 169 K HN 0.568 nan 8.250 nan 0.000 0.442 170 L N 1.135 122.399 121.223 0.070 0.000 2.042 170 L HA -0.220 4.121 4.340 0.001 0.000 0.210 170 L C 2.609 179.523 176.870 0.072 0.000 1.076 170 L CA 1.659 56.536 54.840 0.062 0.000 0.749 170 L CB -0.726 41.368 42.059 0.058 0.000 0.893 170 L HN 0.281 nan 8.230 nan 0.000 0.432 171 S N -2.101 113.669 115.700 0.116 0.000 2.481 171 S HA -0.052 4.419 4.470 0.001 0.000 0.231 171 S C 1.178 175.838 174.600 0.099 0.000 0.996 171 S CA 0.152 58.420 58.200 0.114 0.000 0.942 171 S CB -0.192 63.130 63.200 0.203 0.000 0.768 171 S HN 0.269 nan 8.310 nan 0.000 0.520 172 S N 1.036 116.812 115.700 0.128 0.000 2.489 172 S HA 0.377 4.848 4.470 0.001 0.000 0.277 172 S C 0.822 175.459 174.600 0.061 0.000 1.230 172 S CA -0.649 57.653 58.200 0.169 0.000 1.053 172 S CB 0.768 64.133 63.200 0.276 0.000 0.955 172 S HN 0.360 nan 8.310 nan 0.000 0.488 173 S N 4.004 119.673 115.700 -0.052 0.000 2.561 173 S HA 0.197 4.668 4.470 0.001 0.000 0.225 173 S C -0.310 173.916 174.600 -0.623 0.000 0.977 173 S CA 0.477 58.452 58.200 -0.376 0.000 0.926 173 S CB -0.232 62.618 63.200 -0.584 0.000 0.769 173 S HN 0.661 nan 8.310 nan 0.000 0.533 174 F N 0.225 120.218 119.950 0.073 0.000 2.579 174 F HA 0.482 5.008 4.527 -0.002 0.000 0.324 174 F C 0.099 175.952 175.800 0.089 0.000 1.058 174 F CA -1.657 56.348 58.000 0.007 0.000 0.944 174 F CB 0.598 39.483 39.000 -0.193 0.000 1.245 174 F HN -0.110 nan 8.300 nan 0.000 0.477 175 I N 4.409 125.124 120.570 0.242 0.000 2.517 175 I HA 0.113 4.284 4.170 0.001 0.000 0.285 175 I C -0.579 175.673 176.117 0.226 0.000 1.106 175 I CA -0.116 61.289 61.300 0.175 0.000 1.402 175 I CB -0.044 38.021 38.000 0.110 0.000 1.399 175 I HN 0.263 nan 8.210 nan 0.000 0.535 176 I N 8.175 128.874 120.570 0.215 0.000 2.322 176 I HA 0.065 4.236 4.170 0.001 0.000 0.292 176 I C 1.162 177.358 176.117 0.132 0.000 1.060 176 I CA -0.137 61.296 61.300 0.220 0.000 1.309 176 I CB 0.376 38.475 38.000 0.164 0.000 1.415 176 I HN 0.575 nan 8.210 nan 0.000 0.492 177 T N 2.596 117.221 114.554 0.118 0.000 2.754 177 T HA 0.111 4.462 4.350 0.001 0.000 0.286 177 T C 0.889 175.601 174.700 0.019 0.000 0.997 177 T CA -0.275 61.848 62.100 0.040 0.000 0.982 177 T CB 1.131 69.984 68.868 -0.025 0.000 1.027 177 T HN 0.601 nan 8.240 nan 0.000 0.529 178 Q N -0.150 119.634 119.800 -0.028 0.000 2.437 178 Q HA -0.004 4.337 4.340 0.001 0.000 0.210 178 Q C 1.131 177.096 176.000 -0.059 0.000 0.972 178 Q CA 0.657 56.436 55.803 -0.039 0.000 0.903 178 Q CB -0.061 28.641 28.738 -0.059 0.000 0.967 178 Q HN 0.563 nan 8.270 nan 0.000 0.486 179 N N -0.407 118.245 118.700 -0.080 0.000 2.322 179 N HA 0.091 4.831 4.740 0.001 0.000 0.194 179 N C -0.091 175.501 175.510 0.137 0.000 1.126 179 N CA 0.431 53.464 53.050 -0.029 0.000 0.845 179 N CB 0.387 38.818 38.487 -0.093 0.000 0.976 179 N HN 0.310 nan 8.380 nan 0.000 0.475 180 M N -0.373 119.308 119.600 0.134 0.000 2.788 180 M HA 0.631 5.111 4.480 0.001 0.000 0.291 180 M C -1.109 175.352 176.300 0.267 0.000 1.213 180 M CA -1.151 54.255 55.300 0.176 0.000 0.768 180 M CB 2.226 34.897 32.600 0.118 0.000 1.766 180 M HN -0.089 nan 8.290 nan 0.000 0.460 181 F N -1.779 118.170 119.950 -0.002 0.000 2.725 181 F HA 0.645 5.173 4.527 0.002 0.000 0.311 181 F C -2.025 173.766 175.800 -0.015 0.000 1.121 181 F CA -1.405 56.585 58.000 -0.017 0.000 0.978 181 F CB 0.513 39.508 39.000 -0.009 0.000 1.274 181 F HN 0.659 nan 8.300 nan 0.000 0.440 182 c N 2.901 121.502 118.600 0.002 0.000 2.401 182 c HA 0.959 5.530 4.570 0.001 0.000 0.365 182 c C 0.364 174.434 174.090 -0.033 0.000 1.250 182 c CA 0.356 56.616 56.329 -0.114 0.000 2.131 182 c CB 0.242 42.624 42.510 -0.213 0.000 2.445 182 c HN 1.083 nan 8.230 nan 0.000 0.550 183 A N 2.305 125.118 122.820 -0.012 0.000 2.520 183 A HA 0.960 5.280 4.320 0.001 0.000 0.298 183 A C -0.087 177.584 177.584 0.145 0.000 1.051 183 A CA 0.400 52.427 52.037 -0.016 0.000 0.690 183 A CB 1.233 20.070 19.000 -0.271 0.000 1.281 183 A HN 2.086 nan 8.150 nan 0.000 0.402 184 G N -0.033 108.840 108.800 0.123 0.000 2.225 184 G HA2 0.340 4.301 3.960 0.001 0.000 0.203 184 G HA3 0.340 4.301 3.960 0.001 0.000 0.203 184 G C 1.021 176.070 174.900 0.249 0.000 1.335 184 G CA 0.711 45.927 45.100 0.193 0.000 1.183 184 G HN 2.172 nan 8.290 nan 0.000 0.488 185 T N -0.674 113.841 114.554 -0.065 0.000 2.873 185 T HA -0.312 4.038 4.350 0.001 0.000 0.258 185 T C 1.251 175.934 174.700 -0.028 0.000 1.024 185 T CA 2.466 64.537 62.100 -0.048 0.000 1.165 185 T CB -0.489 68.364 68.868 -0.025 0.000 0.827 185 T HN 0.755 nan 8.240 nan 0.000 0.495 186 K N 1.705 122.099 120.400 -0.010 0.000 2.484 186 K HA -0.025 4.295 4.320 0.001 0.000 0.280 186 K C 0.307 176.902 176.600 -0.008 0.000 1.013 186 K CA -0.086 56.201 56.287 -0.001 0.000 1.029 186 K CB 0.321 32.828 32.500 0.012 0.000 0.902 186 K HN 0.220 nan 8.250 nan 0.000 0.481 187 Q N 3.785 123.581 119.800 -0.005 0.000 3.141 187 Q HA 0.041 4.381 4.340 0.001 0.000 0.304 187 Q C -0.926 175.065 176.000 -0.015 0.000 1.305 187 Q CA 0.699 56.497 55.803 -0.008 0.000 0.929 187 Q CB -0.171 28.569 28.738 0.003 0.000 1.701 187 Q HN 0.496 nan 8.270 nan 0.000 0.483 188 E N 0.718 120.911 120.200 -0.011 0.000 2.275 188 E HA 0.492 4.843 4.350 0.001 0.000 0.270 188 E C -1.255 175.346 176.600 0.001 0.000 0.882 188 E CA -0.479 55.914 56.400 -0.011 0.000 0.758 188 E CB 1.817 31.516 29.700 -0.002 0.000 1.195 188 E HN 0.100 nan 8.360 nan 0.000 0.419 189 D N 0.491 120.890 120.400 -0.001 0.000 2.913 189 D HA 0.382 5.023 4.640 0.001 0.000 0.293 189 D C -1.665 174.639 176.300 0.006 0.000 1.238 189 D CA -0.330 53.680 54.000 0.017 0.000 0.738 189 D CB 0.831 41.630 40.800 -0.001 0.000 1.254 189 D HN 0.446 nan 8.370 nan 0.000 0.429 190 A N -0.173 122.652 122.820 0.009 0.000 2.246 190 A HA 0.743 5.064 4.320 0.001 0.000 0.291 190 A C -0.063 177.508 177.584 -0.022 0.000 1.103 190 A CA -0.147 51.886 52.037 -0.006 0.000 0.844 190 A CB 0.772 19.760 19.000 -0.020 0.000 1.136 190 A HN 0.690 nan 8.150 nan 0.000 0.500 191 c N -1.263 117.332 118.600 -0.008 0.000 3.318 191 c HA 0.603 5.174 4.570 0.001 0.000 0.329 191 c C -0.397 173.711 174.090 0.029 0.000 1.449 191 c CA -0.507 55.825 56.329 0.005 0.000 1.397 191 c CB 1.509 44.023 42.510 0.007 0.000 1.810 191 c HN 1.093 nan 8.230 nan 0.000 0.449 192 Q N 1.022 120.850 119.800 0.047 0.000 2.300 192 Q HA 0.434 4.774 4.340 0.001 0.000 0.280 192 Q C 0.679 176.732 176.000 0.089 0.000 1.033 192 Q CA 1.061 56.910 55.803 0.076 0.000 0.903 192 Q CB 0.436 29.223 28.738 0.082 0.000 1.195 192 Q HN 1.714 nan 8.270 nan 0.000 0.386 193 G N 3.101 111.965 108.800 0.106 0.000 2.211 193 G HA2 -0.180 3.781 3.960 0.001 0.000 0.201 193 G HA3 -0.180 3.781 3.960 0.001 0.000 0.201 193 G C 0.196 175.150 174.900 0.090 0.000 0.997 193 G CA 0.142 45.307 45.100 0.108 0.000 0.652 193 G HN 0.701 nan 8.290 nan 0.000 0.500 194 D N 0.918 121.362 120.400 0.075 0.000 2.389 194 D HA 0.211 4.851 4.640 0.001 0.000 0.206 194 D C 1.239 177.572 176.300 0.054 0.000 1.055 194 D CA 0.519 54.554 54.000 0.058 0.000 0.856 194 D CB 0.304 41.127 40.800 0.038 0.000 0.957 194 D HN 0.315 nan 8.370 nan 0.000 0.509 195 S N -0.156 115.592 115.700 0.080 0.000 2.573 195 S HA 0.248 4.718 4.470 0.001 0.000 0.297 195 S C 1.572 176.177 174.600 0.009 0.000 1.280 195 S CA 0.896 59.167 58.200 0.119 0.000 1.061 195 S CB 0.709 64.079 63.200 0.284 0.000 0.812 195 S HN 0.481 nan 8.310 nan 0.000 0.500 196 G N 2.110 110.921 108.800 0.017 0.000 2.184 196 G HA2 -0.212 3.749 3.960 0.001 0.000 0.264 196 G HA3 -0.212 3.749 3.960 0.001 0.000 0.264 196 G C 0.447 175.365 174.900 0.030 0.000 0.975 196 G CA 0.099 45.179 45.100 -0.033 0.000 0.642 196 G HN 1.131 nan 8.290 nan 0.000 0.536 197 G N -0.014 108.825 108.800 0.064 0.000 2.616 197 G HA2 0.581 4.542 3.960 0.001 0.000 0.268 197 G HA3 0.581 4.542 3.960 0.001 0.000 0.268 197 G C -2.311 172.690 174.900 0.169 0.000 1.213 197 G CA -0.716 44.447 45.100 0.105 0.000 0.926 197 G HN 0.243 nan 8.290 nan 0.000 0.523 198 P HA 0.161 nan 4.420 nan 0.000 0.275 198 P C -0.697 176.756 177.300 0.255 0.000 1.227 198 P CA 0.072 63.310 63.100 0.231 0.000 0.781 198 P CB 0.811 32.678 31.700 0.277 0.000 0.906 199 H N 3.370 122.543 119.070 0.172 0.000 2.991 199 H HA 0.407 4.964 4.556 0.001 0.000 0.304 199 H C -1.314 174.070 175.328 0.093 0.000 1.040 199 H CA -0.665 55.454 56.048 0.118 0.000 1.410 199 H CB 0.700 30.522 29.762 0.099 0.000 1.529 199 H HN 0.139 nan 8.280 nan 0.000 0.509 200 V N 2.692 122.575 119.914 -0.053 0.000 2.815 200 V HA 0.691 4.812 4.120 0.001 0.000 0.314 200 V C -0.045 176.076 176.094 0.047 0.000 1.064 200 V CA -0.748 61.583 62.300 0.051 0.000 0.952 200 V CB 1.819 33.625 31.823 -0.029 0.000 1.020 200 V HN 0.659 nan 8.190 nan 0.000 0.439 201 T N 3.143 117.787 114.554 0.151 0.000 2.807 201 T HA 0.556 4.906 4.350 0.001 0.000 0.279 201 T C -0.269 174.483 174.700 0.088 0.000 0.993 201 T CA -0.449 61.733 62.100 0.136 0.000 0.970 201 T CB 1.374 70.353 68.868 0.185 0.000 0.950 201 T HN 0.963 nan 8.240 nan 0.000 0.441 202 R N 2.417 122.878 120.500 -0.066 0.000 2.357 202 R HA 0.592 4.932 4.340 0.001 0.000 0.296 202 R C -1.491 174.829 176.300 0.034 0.000 1.052 202 R CA -0.446 55.472 56.100 -0.304 0.000 0.988 202 R CB 0.461 30.409 30.300 -0.586 0.000 1.025 202 R HN 0.557 nan 8.270 nan 0.000 0.469 203 F N 4.043 123.967 119.950 -0.044 0.000 2.653 203 F HA 0.271 4.799 4.527 0.001 0.000 0.327 203 F C -0.675 175.188 175.800 0.105 0.000 1.195 203 F CA -0.735 57.317 58.000 0.087 0.000 0.993 203 F CB 1.321 40.469 39.000 0.248 0.000 1.259 203 F HN 0.743 nan 8.300 nan 0.000 0.478 204 K N 5.485 125.588 120.400 -0.496 0.000 3.156 204 K HA -0.258 4.063 4.320 0.001 0.000 0.266 204 K C -0.325 176.225 176.600 -0.084 0.000 0.966 204 K CA 1.241 57.345 56.287 -0.304 0.000 0.719 204 K CB -0.988 31.333 32.500 -0.298 0.000 1.333 204 K HN 0.883 nan 8.250 nan 0.000 0.468 205 D N -1.894 118.454 120.400 -0.087 0.000 3.076 205 D HA -0.134 4.507 4.640 0.001 0.000 0.218 205 D C -0.488 175.847 176.300 0.058 0.000 1.156 205 D CA 1.852 55.852 54.000 -0.000 0.000 0.921 205 D CB -0.858 39.968 40.800 0.043 0.000 1.113 205 D HN 0.433 nan 8.370 nan 0.000 0.418 206 T N 0.321 114.863 114.554 -0.019 0.000 2.861 206 T HA 0.489 4.839 4.350 0.001 0.000 0.287 206 T C -0.514 174.065 174.700 -0.202 0.000 1.003 206 T CA -0.463 61.627 62.100 -0.017 0.000 0.977 206 T CB 1.348 70.199 68.868 -0.028 0.000 0.996 206 T HN -0.117 nan 8.240 nan 0.000 0.448 207 Y N 1.981 122.096 120.300 -0.309 0.000 2.331 207 Y HA 0.616 5.166 4.550 0.001 0.000 0.338 207 Y C -0.344 175.195 175.900 -0.602 0.000 0.992 207 Y CA -1.364 56.516 58.100 -0.367 0.000 1.121 207 Y CB 0.688 38.811 38.460 -0.562 0.000 1.184 207 Y HN 0.532 nan 8.280 nan 0.000 0.469 208 F N 1.298 121.219 119.950 -0.049 0.000 2.480 208 F HA 0.529 5.057 4.527 0.001 0.000 0.329 208 F C -0.224 175.553 175.800 -0.039 0.000 1.091 208 F CA -1.451 56.532 58.000 -0.028 0.000 0.972 208 F CB 1.259 40.308 39.000 0.082 0.000 1.150 208 F HN 0.047 nan 8.300 nan 0.000 0.467 209 V N 1.972 121.967 119.914 0.136 0.000 2.446 209 V HA 0.073 4.193 4.120 0.001 0.000 0.276 209 V C 0.684 176.901 176.094 0.204 0.000 1.030 209 V CA 0.561 62.937 62.300 0.126 0.000 1.033 209 V CB 0.267 32.159 31.823 0.114 0.000 0.993 209 V HN 1.053 nan 8.190 nan 0.000 0.477 210 T N 0.725 115.436 114.554 0.262 0.000 2.959 210 T HA 0.462 4.813 4.350 0.001 0.000 0.254 210 T C 0.664 175.492 174.700 0.214 0.000 1.003 210 T CA 0.421 62.655 62.100 0.223 0.000 0.950 210 T CB 0.804 69.829 68.868 0.262 0.000 1.090 210 T HN 0.946 nan 8.240 nan 0.000 0.503 211 G N 0.478 109.474 108.800 0.326 0.000 2.660 211 G HA2 0.650 4.610 3.960 0.001 0.000 0.290 211 G HA3 0.650 4.610 3.960 0.001 0.000 0.290 211 G C -2.042 173.078 174.900 0.367 0.000 1.432 211 G CA -0.992 44.319 45.100 0.352 0.000 0.807 211 G HN 0.313 nan 8.290 nan 0.000 0.485 212 I N 0.910 121.672 120.570 0.321 0.000 2.418 212 I HA 0.250 4.421 4.170 0.001 0.000 0.287 212 I C 0.066 176.294 176.117 0.185 0.000 1.008 212 I CA -1.034 60.408 61.300 0.237 0.000 1.104 212 I CB 2.216 40.297 38.000 0.135 0.000 1.264 212 I HN 0.144 nan 8.210 nan 0.000 0.438 213 V N 5.645 125.654 119.914 0.158 0.000 2.441 213 V HA -0.076 4.044 4.120 0.001 0.000 0.279 213 V C 1.014 177.078 176.094 -0.051 0.000 0.990 213 V CA 0.805 63.039 62.300 -0.110 0.000 1.116 213 V CB 0.541 32.346 31.823 -0.030 0.000 0.977 213 V HN 0.961 nan 8.190 nan 0.000 0.470 214 S N 5.722 121.317 115.700 -0.175 0.000 2.559 214 S HA 0.304 4.775 4.470 0.001 0.000 0.212 214 S C 0.179 174.838 174.600 0.098 0.000 0.994 214 S CA 0.173 58.413 58.200 0.067 0.000 0.903 214 S CB 0.396 63.657 63.200 0.101 0.000 0.861 214 S HN 0.873 nan 8.310 nan 0.000 0.601 215 W N -0.506 120.658 121.300 -0.227 0.000 2.959 215 W HA 0.639 5.304 4.660 0.009 0.000 0.358 215 W C -0.632 175.733 176.519 -0.256 0.000 1.228 215 W CA -0.611 56.564 57.345 -0.284 0.000 1.183 215 W CB 0.391 29.573 29.460 -0.462 0.000 1.467 215 W HN 0.512 nan 8.180 nan 0.000 0.578 216 G N 0.291 109.164 108.800 0.122 0.000 2.601 216 G HA2 0.447 4.408 3.960 0.001 0.000 0.291 216 G HA3 0.447 4.408 3.960 0.001 0.000 0.291 216 G C -1.870 173.152 174.900 0.202 0.000 1.456 216 G CA -0.850 44.259 45.100 0.015 0.000 0.804 216 G HN 0.484 nan 8.290 nan 0.000 0.499 220 c N 0.283 118.886 118.600 0.005 0.000 2.346 220 c HA 0.720 5.290 4.570 0.001 0.000 0.326 220 c C 1.217 175.298 174.090 -0.015 0.000 1.224 220 c CA 0.709 57.034 56.329 -0.007 0.000 1.408 220 c CB -0.033 42.479 42.510 0.002 0.000 2.089 220 c HN 2.413 nan 8.230 nan 0.000 0.456 221 A N 2.823 125.625 122.820 -0.030 0.000 2.910 221 A HA -0.245 4.076 4.320 0.001 0.000 0.267 221 A C 1.466 179.019 177.584 -0.052 0.000 1.310 221 A CA 1.784 53.797 52.037 -0.039 0.000 0.934 221 A CB -1.552 17.433 19.000 -0.026 0.000 1.057 221 A HN 0.942 nan 8.150 nan 0.000 0.742 222 R N -1.088 119.382 120.500 -0.050 0.000 0.678 222 R HA 0.201 4.541 4.340 0.001 0.000 0.047 222 R C 2.042 178.285 176.300 -0.094 0.000 0.422 222 R CA 0.947 57.015 56.100 -0.053 0.000 2.161 222 R CB -0.743 29.535 30.300 -0.037 0.000 0.470 222 R HN 1.491 nan 8.270 nan 0.000 0.807 223 G N 1.005 109.686 108.800 -0.199 0.000 2.332 223 G HA2 -0.315 3.646 3.960 0.001 0.000 0.302 223 G HA3 -0.315 3.646 3.960 0.001 0.000 0.302 223 G C -0.092 174.627 174.900 -0.303 0.000 1.005 223 G CA 1.337 46.311 45.100 -0.210 0.000 0.713 223 G HN 0.184 nan 8.290 nan 0.000 0.526 224 K N -1.285 118.878 120.400 -0.394 0.000 2.340 224 K HA 0.724 5.045 4.320 0.001 0.000 0.244 224 K C -0.863 175.401 176.600 -0.561 0.000 0.973 224 K CA -0.793 55.289 56.287 -0.343 0.000 0.828 224 K CB 1.662 34.084 32.500 -0.131 0.000 1.226 224 K HN 0.120 nan 8.250 nan 0.000 0.437 225 Y N -1.398 118.867 120.300 -0.057 0.000 2.665 225 Y HA 0.498 5.049 4.550 0.000 0.000 0.336 225 Y C 0.827 176.626 175.900 -0.169 0.000 1.085 225 Y CA -1.031 57.020 58.100 -0.080 0.000 1.096 225 Y CB 1.625 40.044 38.460 -0.067 0.000 1.301 225 Y HN 0.680 nan 8.280 nan 0.000 0.493 226 G N 1.420 110.244 108.800 0.041 0.000 2.395 226 G HA2 0.515 4.475 3.960 0.001 0.000 0.283 226 G HA3 0.515 4.475 3.960 0.001 0.000 0.283 226 G C -1.006 173.646 174.900 -0.413 0.000 1.178 226 G CA -0.415 44.557 45.100 -0.214 0.000 0.837 226 G HN 0.335 nan 8.290 nan 0.000 0.518 227 I N 2.143 122.219 120.570 -0.823 0.000 2.328 227 I HA 0.301 4.471 4.170 0.001 0.000 0.287 227 I C -0.793 174.765 176.117 -0.931 0.000 1.012 227 I CA -1.229 59.474 61.300 -0.996 0.000 1.195 227 I CB 0.420 37.237 38.000 -1.970 0.000 1.350 227 I HN 0.321 nan 8.210 nan 0.000 0.464 228 Y N 3.291 123.114 120.300 -0.795 0.000 2.496 228 Y HA 0.421 4.972 4.550 0.002 0.000 0.331 228 Y C 1.112 176.795 175.900 -0.361 0.000 1.140 228 Y CA -0.802 56.907 58.100 -0.652 0.000 1.166 228 Y CB 1.137 38.956 38.460 -1.067 0.000 1.249 228 Y HN 0.390 nan 8.280 nan 0.000 0.479 229 T N 2.124 116.724 114.554 0.076 0.000 2.832 229 T HA 0.125 4.475 4.350 0.001 0.000 0.296 229 T C -0.132 174.801 174.700 0.389 0.000 0.968 229 T CA -0.776 61.442 62.100 0.196 0.000 1.107 229 T CB 0.217 69.162 68.868 0.128 0.000 0.916 229 T HN 0.367 nan 8.240 nan 0.000 0.517 230 K N 3.648 124.312 120.400 0.441 0.000 2.315 230 K HA 0.176 4.497 4.320 0.001 0.000 0.291 230 K C 0.972 177.772 176.600 0.333 0.000 1.074 230 K CA -0.305 56.213 56.287 0.385 0.000 0.936 230 K CB 0.095 32.726 32.500 0.218 0.000 1.049 230 K HN 0.362 nan 8.250 nan 0.000 0.471 231 V N 3.231 123.311 119.914 0.277 0.000 2.358 231 V HA -0.252 3.868 4.120 0.001 0.000 0.246 231 V C 2.309 178.528 176.094 0.210 0.000 1.047 231 V CA 2.351 64.824 62.300 0.288 0.000 1.035 231 V CB -0.636 31.324 31.823 0.228 0.000 0.658 231 V HN 1.005 nan 8.190 nan 0.000 0.452 232 T N -0.924 113.673 114.554 0.072 0.000 2.897 232 T HA -0.137 4.213 4.350 0.001 0.000 0.271 232 T C 1.605 176.281 174.700 -0.041 0.000 1.084 232 T CA 1.349 63.455 62.100 0.009 0.000 1.123 232 T CB -0.412 68.412 68.868 -0.072 0.000 0.865 232 T HN 0.476 nan 8.240 nan 0.000 0.496 233 A N -0.232 122.509 122.820 -0.131 0.000 2.238 233 A HA 0.494 4.815 4.320 0.001 0.000 0.208 233 A C 0.945 178.088 177.584 -0.734 0.000 1.177 233 A CA -0.025 51.745 52.037 -0.446 0.000 0.804 233 A CB -0.532 18.083 19.000 -0.642 0.000 0.823 233 A HN 0.578 nan 8.150 nan 0.000 0.482 234 F N -1.904 118.123 119.950 0.129 0.000 2.901 234 F HA 0.292 4.820 4.527 0.001 0.000 0.329 234 F C 1.109 177.079 175.800 0.283 0.000 1.185 234 F CA -0.502 57.636 58.000 0.230 0.000 1.114 234 F CB -0.205 38.905 39.000 0.184 0.000 1.199 234 F HN 0.021 nan 8.300 nan 0.000 0.513 235 L N 1.010 122.407 121.223 0.291 0.000 2.012 235 L HA -0.243 4.098 4.340 0.001 0.000 0.210 235 L C 2.844 179.844 176.870 0.216 0.000 1.073 235 L CA 1.449 56.426 54.840 0.229 0.000 0.748 235 L CB -0.489 41.653 42.059 0.139 0.000 0.891 235 L HN 0.117 nan 8.230 nan 0.000 0.431 236 K N -0.186 120.333 120.400 0.199 0.000 2.097 236 K HA -0.264 4.056 4.320 0.001 0.000 0.206 236 K C 1.899 178.624 176.600 0.209 0.000 1.049 236 K CA 1.651 58.035 56.287 0.161 0.000 0.933 236 K CB -1.306 31.276 32.500 0.136 0.000 0.717 236 K HN 0.438 nan 8.250 nan 0.000 0.442 237 W N 2.010 123.408 121.300 0.162 0.000 2.388 237 W HA 0.022 4.683 4.660 0.002 0.000 0.294 237 W C 1.910 178.503 176.519 0.124 0.000 1.212 237 W CA 1.373 58.828 57.345 0.183 0.000 1.271 237 W CB -0.039 29.641 29.460 0.367 0.000 1.126 237 W HN -0.039 nan 8.180 nan 0.000 0.535 238 I N 0.257 121.042 120.570 0.358 0.000 2.202 238 I HA -0.305 3.866 4.170 0.001 0.000 0.242 238 I C 2.180 178.248 176.117 -0.081 0.000 1.091 238 I CA 1.660 63.050 61.300 0.149 0.000 1.368 238 I CB -0.740 37.410 38.000 0.250 0.000 1.058 238 I HN -0.100 nan 8.210 nan 0.000 0.410 239 D N 0.961 121.347 120.400 -0.025 0.000 2.092 239 D HA -0.189 4.452 4.640 0.001 0.000 0.193 239 D C 2.305 178.512 176.300 -0.156 0.000 0.994 239 D CA 1.376 55.328 54.000 -0.080 0.000 0.828 239 D CB -0.307 40.480 40.800 -0.022 0.000 0.963 239 D HN 0.274 nan 8.370 nan 0.000 0.450 240 R N 0.526 120.930 120.500 -0.159 0.000 2.103 240 R HA -0.084 4.257 4.340 0.001 0.000 0.242 240 R C 2.508 178.621 176.300 -0.312 0.000 1.142 240 R CA 1.286 57.260 56.100 -0.210 0.000 0.960 240 R CB -0.229 29.945 30.300 -0.210 0.000 0.858 240 R HN 0.046 nan 8.270 nan 0.000 0.439 241 S N 0.464 115.880 115.700 -0.473 0.000 2.419 241 S HA -0.109 4.362 4.470 0.001 0.000 0.233 241 S C 1.813 176.180 174.600 -0.388 0.000 1.016 241 S CA 1.251 59.148 58.200 -0.505 0.000 0.974 241 S CB -0.009 62.757 63.200 -0.723 0.000 0.786 241 S HN 0.276 nan 8.310 nan 0.000 0.492 242 M N 0.237 119.540 119.600 -0.496 0.000 2.325 242 M HA 0.111 4.592 4.480 0.001 0.000 0.265 242 M C 1.978 178.088 176.300 -0.317 0.000 1.094 242 M CA 0.809 55.629 55.300 -0.800 0.000 1.161 242 M CB -0.195 31.891 32.600 -0.857 0.000 1.358 242 M HN -0.069 nan 8.290 nan 0.000 0.446 243 K N 0.925 121.201 120.400 -0.206 0.000 2.218 243 K HA -0.071 4.250 4.320 0.001 0.000 0.205 243 K C 0.666 177.226 176.600 -0.067 0.000 1.046 243 K CA 1.311 57.536 56.287 -0.103 0.000 0.933 243 K CB -0.321 32.124 32.500 -0.091 0.000 0.728 243 K HN 0.568 nan 8.250 nan 0.000 0.454 244 T N 0.000 114.508 114.554 -0.077 0.000 3.816 244 T HA 0.000 4.351 4.350 0.001 0.000 0.228 244 T CA 0.000 62.076 62.100 -0.040 0.000 1.349 244 T CB 0.000 68.834 68.868 -0.056 0.000 0.612 244 T HN 0.000 nan 8.240 nan 0.000 0.658