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 1iqk_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEKGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR 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 0.000 176.140 176.117 0.038 0.000 1.063 16 I CA 0.000 61.320 61.300 0.033 0.000 1.566 16 I CB 0.000 38.005 38.000 0.009 0.000 1.214 17 V N 5.586 125.526 119.914 0.044 0.000 2.572 17 V HA 0.620 4.733 4.120 -0.012 0.000 0.291 17 V C 1.325 177.444 176.094 0.043 0.000 1.039 17 V CA 1.355 63.686 62.300 0.052 0.000 1.055 17 V CB 0.534 32.388 31.823 0.052 0.000 0.969 17 V HN 1.130 nan 8.190 nan 0.000 0.482 18 G N 3.956 112.780 108.800 0.040 0.000 2.547 18 G HA2 0.248 4.201 3.960 -0.012 0.000 0.271 18 G HA3 0.248 4.201 3.960 -0.012 0.000 0.271 18 G C 0.664 175.575 174.900 0.019 0.000 1.209 18 G CA -0.238 44.880 45.100 0.028 0.000 0.959 18 G HN 2.484 nan 8.290 nan 0.000 0.563 19 G N -2.478 106.331 108.800 0.016 0.000 2.796 19 G HA2 0.274 4.227 3.960 -0.012 0.000 0.226 19 G HA3 0.274 4.227 3.960 -0.012 0.000 0.226 19 G C 0.020 174.918 174.900 -0.003 0.000 1.381 19 G CA 1.065 46.169 45.100 0.007 0.000 0.867 19 G HN 1.470 nan 8.290 nan 0.000 0.552 20 Q N -0.180 119.613 119.800 -0.012 0.000 2.838 20 Q HA 0.677 5.010 4.340 -0.012 0.000 0.189 20 Q C 0.195 176.174 176.000 -0.035 0.000 1.029 20 Q CA -0.406 55.386 55.803 -0.018 0.000 0.919 20 Q CB 0.535 29.264 28.738 -0.016 0.000 2.121 20 Q HN 0.799 nan 8.270 nan 0.000 0.455 21 E N -0.184 119.991 120.200 -0.042 0.000 2.234 21 E HA 0.331 4.674 4.350 -0.012 0.000 0.266 21 E C -1.231 175.324 176.600 -0.075 0.000 0.877 21 E CA -0.460 55.904 56.400 -0.060 0.000 0.758 21 E CB 1.408 31.083 29.700 -0.042 0.000 1.170 21 E HN 0.505 nan 8.360 nan 0.000 0.415 22 c N 5.104 123.638 118.600 -0.112 0.000 2.629 22 c HA 0.264 4.827 4.570 -0.012 0.000 0.410 22 c C 0.348 174.375 174.090 -0.106 0.000 1.339 22 c CA -0.554 55.697 56.329 -0.129 0.000 1.810 22 c CB -0.555 41.841 42.510 -0.189 0.000 2.549 22 c HN 0.545 nan 8.230 nan 0.000 0.589 23 K N 1.653 121.996 120.400 -0.096 0.000 2.177 23 K HA 0.274 4.587 4.320 -0.012 0.000 0.238 23 K C -0.230 176.315 176.600 -0.092 0.000 1.015 23 K CA -0.656 55.586 56.287 -0.075 0.000 0.922 23 K CB 0.435 32.902 32.500 -0.054 0.000 1.127 23 K HN 0.565 nan 8.250 nan 0.000 0.469 24 D N 0.280 120.638 120.400 -0.070 0.000 2.658 24 D HA 0.030 4.663 4.640 -0.012 0.000 0.230 24 D C 1.174 177.412 176.300 -0.104 0.000 1.118 24 D CA 2.083 56.038 54.000 -0.075 0.000 0.848 24 D CB 0.064 40.834 40.800 -0.050 0.000 1.160 24 D HN 0.700 nan 8.370 nan 0.000 0.497 25 G N 2.943 111.661 108.800 -0.138 0.000 2.228 25 G HA2 -0.410 3.543 3.960 -0.012 0.000 0.270 25 G HA3 -0.410 3.543 3.960 -0.012 0.000 0.270 25 G C 1.135 175.869 174.900 -0.276 0.000 0.976 25 G CA 0.718 45.707 45.100 -0.185 0.000 0.636 25 G HN 0.610 nan 8.290 nan 0.000 0.542 26 E N -0.753 119.293 120.200 -0.257 0.000 2.072 26 E HA -0.062 4.281 4.350 -0.012 0.000 0.191 26 E C 1.062 177.328 176.600 -0.557 0.000 0.985 26 E CA 1.431 57.652 56.400 -0.299 0.000 0.801 26 E CB -0.073 29.516 29.700 -0.186 0.000 0.750 26 E HN 0.602 nan 8.360 nan 0.000 0.452 27 c N 1.942 120.178 118.600 -0.606 0.000 2.987 27 c HA 0.227 4.790 4.570 -0.012 0.000 0.262 27 c C -1.390 172.108 174.090 -0.986 0.000 1.531 27 c CA -1.115 54.671 56.329 -0.904 0.000 1.571 27 c CB -0.103 42.120 42.510 -0.478 0.000 2.381 27 c HN 0.289 nan 8.230 nan 0.000 0.519 28 P HA -0.086 nan 4.420 nan 0.000 0.234 28 P C 0.613 177.645 177.300 -0.446 0.000 1.167 28 P CA 1.190 63.904 63.100 -0.644 0.000 0.763 28 P CB -0.006 31.392 31.700 -0.503 0.000 0.835 29 W N -0.793 120.453 121.300 -0.091 0.000 3.278 29 W HA 0.447 5.099 4.660 -0.012 0.000 0.308 29 W C 0.789 177.303 176.519 -0.009 0.000 1.253 29 W CA -0.731 56.581 57.345 -0.055 0.000 1.759 29 W CB -1.419 27.998 29.460 -0.071 0.000 1.093 29 W HN -0.142 nan 8.180 nan 0.000 0.648 30 Q N 2.470 122.251 119.800 -0.032 0.000 2.492 30 Q HA 0.480 4.813 4.340 -0.012 0.000 0.238 30 Q C -0.465 175.595 176.000 0.100 0.000 1.045 30 Q CA 0.705 56.547 55.803 0.066 0.000 0.934 30 Q CB 0.980 29.703 28.738 -0.026 0.000 1.276 30 Q HN 0.252 nan 8.270 nan 0.000 0.521 31 A N 2.401 125.298 122.820 0.128 0.000 2.566 31 A HA 0.599 4.912 4.320 -0.012 0.000 0.297 31 A C -2.186 175.457 177.584 0.099 0.000 1.059 31 A CA -0.659 51.445 52.037 0.113 0.000 0.691 31 A CB 1.201 20.266 19.000 0.109 0.000 1.282 31 A HN 0.624 nan 8.150 nan 0.000 0.401 32 L N 1.757 123.012 121.223 0.053 0.000 2.346 32 L HA 0.756 5.089 4.340 -0.012 0.000 0.274 32 L C -1.237 175.546 176.870 -0.146 0.000 1.007 32 L CA -0.536 54.283 54.840 -0.034 0.000 0.818 32 L CB 1.557 43.569 42.059 -0.079 0.000 1.284 32 L HN 0.608 nan 8.230 nan 0.000 0.424 33 L N 6.596 127.606 121.223 -0.355 0.000 2.264 33 L HA 0.481 4.814 4.340 -0.012 0.000 0.287 33 L C -0.166 176.153 176.870 -0.917 0.000 1.039 33 L CA -0.451 54.006 54.840 -0.638 0.000 0.829 33 L CB 0.572 41.989 42.059 -1.070 0.000 1.211 33 L HN 0.576 nan 8.230 nan 0.000 0.427 34 I N 0.115 120.465 120.570 -0.367 0.000 2.498 34 I HA 0.513 4.676 4.170 -0.012 0.000 0.301 34 I C -0.043 176.169 176.117 0.157 0.000 0.984 34 I CA -0.816 60.389 61.300 -0.160 0.000 1.204 34 I CB 1.508 39.469 38.000 -0.065 0.000 1.362 34 I HN 0.513 nan 8.210 nan 0.000 0.471 35 N N 3.355 122.247 118.700 0.321 0.000 2.431 35 N HA 0.125 4.858 4.740 -0.012 0.000 0.289 35 N C 0.721 176.350 175.510 0.198 0.000 1.277 35 N CA -0.472 52.807 53.050 0.383 0.000 0.972 35 N CB 0.243 38.933 38.487 0.339 0.000 1.143 35 N HN 0.725 nan 8.380 nan 0.000 0.578 36 E N -0.667 119.624 120.200 0.153 0.000 2.153 36 E HA -0.218 4.125 4.350 -0.012 0.000 0.194 36 E C 0.418 177.057 176.600 0.065 0.000 0.988 36 E CA 1.343 57.796 56.400 0.089 0.000 0.811 36 E CB -0.473 29.267 29.700 0.067 0.000 0.746 36 E HN 0.680 nan 8.360 nan 0.000 0.466 37 E N 1.146 121.388 120.200 0.071 0.000 2.512 37 E HA -0.028 4.315 4.350 -0.012 0.000 0.195 37 E C 0.240 176.866 176.600 0.042 0.000 1.083 37 E CA 0.028 56.458 56.400 0.050 0.000 0.873 37 E CB -0.287 29.443 29.700 0.050 0.000 0.897 37 E HN 0.194 nan 8.360 nan 0.000 0.514 38 N N 1.162 119.893 118.700 0.051 0.000 2.714 38 N HA -0.216 4.517 4.740 -0.012 0.000 0.250 38 N C -1.245 174.269 175.510 0.007 0.000 1.117 38 N CA 0.786 53.850 53.050 0.025 0.000 0.719 38 N CB -0.724 37.765 38.487 0.003 0.000 1.081 38 N HN 0.401 nan 8.380 nan 0.000 0.557 39 E N -0.445 119.778 120.200 0.039 0.000 2.242 39 E HA 0.521 4.864 4.350 -0.012 0.000 0.275 39 E C 0.761 177.369 176.600 0.014 0.000 1.002 39 E CA -0.467 55.948 56.400 0.025 0.000 0.841 39 E CB 0.843 30.581 29.700 0.063 0.000 1.109 39 E HN 0.307 nan 8.360 nan 0.000 0.394 40 G N 1.383 110.152 108.800 -0.052 0.000 2.355 40 G HA2 0.280 4.233 3.960 -0.012 0.000 0.276 40 G HA3 0.280 4.233 3.960 -0.012 0.000 0.276 40 G C -0.061 174.834 174.900 -0.007 0.000 1.198 40 G CA -0.407 44.618 45.100 -0.125 0.000 0.876 40 G HN 0.586 nan 8.290 nan 0.000 0.478 41 F N 0.099 120.031 119.950 -0.030 0.000 2.694 41 F HA 0.548 5.070 4.527 -0.009 0.000 0.292 41 F C 0.593 176.372 175.800 -0.034 0.000 1.121 41 F CA -1.391 56.591 58.000 -0.030 0.000 1.352 41 F CB -0.110 38.858 39.000 -0.053 0.000 1.107 41 F HN 0.444 nan 8.300 nan 0.000 0.597 42 c N 0.021 118.489 118.600 -0.222 0.000 3.340 42 c HA 0.867 5.430 4.570 -0.012 0.000 0.333 42 c C 0.635 174.655 174.090 -0.117 0.000 1.464 42 c CA -0.315 55.968 56.329 -0.076 0.000 1.337 42 c CB 1.283 43.791 42.510 -0.004 0.000 1.740 42 c HN 0.660 nan 8.230 nan 0.000 0.450 43 G N -0.784 108.007 108.800 -0.015 0.000 2.932 43 G HA2 0.847 4.800 3.960 -0.012 0.000 0.283 43 G HA3 0.847 4.800 3.960 -0.012 0.000 0.283 43 G C -0.682 174.243 174.900 0.043 0.000 1.336 43 G CA 0.016 45.141 45.100 0.040 0.000 1.056 43 G HN 1.459 nan 8.290 nan 0.000 0.522 44 G N -2.024 106.831 108.800 0.091 0.000 2.489 44 G HA2 0.539 4.492 3.960 -0.012 0.000 0.291 44 G HA3 0.539 4.492 3.960 -0.012 0.000 0.291 44 G C -1.264 173.728 174.900 0.154 0.000 1.487 44 G CA -0.375 44.792 45.100 0.113 0.000 0.795 44 G HN 0.691 nan 8.290 nan 0.000 0.513 45 T N 0.718 115.376 114.554 0.173 0.000 2.856 45 T HA 0.573 4.916 4.350 -0.012 0.000 0.283 45 T C 0.117 174.936 174.700 0.199 0.000 1.008 45 T CA -0.282 61.942 62.100 0.206 0.000 0.997 45 T CB 1.465 70.449 68.868 0.193 0.000 0.992 45 T HN 0.420 nan 8.240 nan 0.000 0.454 46 I N 3.626 124.327 120.570 0.219 0.000 2.337 46 I HA 0.197 4.360 4.170 -0.012 0.000 0.291 46 I C 0.926 177.160 176.117 0.195 0.000 1.046 46 I CA -0.236 61.187 61.300 0.204 0.000 1.324 46 I CB 0.893 39.013 38.000 0.201 0.000 1.409 46 I HN 0.568 nan 8.210 nan 0.000 0.494 47 L N 4.776 126.127 121.223 0.214 0.000 2.200 47 L HA 0.129 4.462 4.340 -0.012 0.000 0.200 47 L C 0.930 177.933 176.870 0.221 0.000 1.072 47 L CA 0.448 55.407 54.840 0.199 0.000 0.787 47 L CB -0.316 41.874 42.059 0.219 0.000 0.957 47 L HN 0.719 nan 8.230 nan 0.000 0.459 48 S N -1.772 114.110 115.700 0.303 0.000 2.776 48 S HA 0.154 4.617 4.470 -0.012 0.000 0.292 48 S C 0.487 175.301 174.600 0.356 0.000 1.187 48 S CA -0.436 57.985 58.200 0.369 0.000 0.834 48 S CB 1.430 64.844 63.200 0.357 0.000 1.199 48 S HN 0.312 nan 8.310 nan 0.000 0.514 49 E N 0.007 120.349 120.200 0.236 0.000 2.209 49 E HA -0.157 4.186 4.350 -0.012 0.000 0.196 49 E C 0.606 176.926 176.600 -0.466 0.000 0.993 49 E CA 1.449 57.661 56.400 -0.314 0.000 0.819 49 E CB -0.507 28.848 29.700 -0.576 0.000 0.745 49 E HN 0.579 nan 8.360 nan 0.000 0.477 50 F N -0.764 119.119 119.950 -0.112 0.000 2.717 50 F HA 0.273 4.792 4.527 -0.012 0.000 0.297 50 F C 0.029 175.553 175.800 -0.460 0.000 1.113 50 F CA -0.158 57.647 58.000 -0.325 0.000 1.319 50 F CB 0.595 39.313 39.000 -0.469 0.000 1.097 50 F HN -0.136 nan 8.300 nan 0.000 0.595 51 Y N 0.767 121.184 120.300 0.194 0.000 2.376 51 Y HA 0.535 5.078 4.550 -0.012 0.000 0.340 51 Y C -0.195 175.785 175.900 0.133 0.000 0.965 51 Y CA -1.656 56.536 58.100 0.153 0.000 1.078 51 Y CB 1.251 39.797 38.460 0.143 0.000 1.193 51 Y HN -0.334 nan 8.280 nan 0.000 0.452 52 I N 4.538 125.283 120.570 0.291 0.000 2.433 52 I HA 0.281 4.444 4.170 -0.012 0.000 0.292 52 I C -0.480 175.776 176.117 0.232 0.000 1.001 52 I CA -1.009 60.424 61.300 0.221 0.000 1.119 52 I CB 1.427 39.528 38.000 0.168 0.000 1.289 52 I HN 0.445 nan 8.210 nan 0.000 0.438 53 L N 5.074 126.421 121.223 0.208 0.000 2.399 53 L HA 0.771 5.104 4.340 -0.012 0.000 0.265 53 L C 0.152 177.121 176.870 0.165 0.000 1.089 53 L CA 0.643 55.603 54.840 0.199 0.000 0.802 53 L CB 1.619 43.795 42.059 0.195 0.000 1.180 53 L HN 0.864 nan 8.230 nan 0.000 0.454 54 T N 2.088 116.729 114.554 0.146 0.000 2.770 54 T HA 0.639 4.982 4.350 -0.012 0.000 0.323 54 T C -1.523 173.214 174.700 0.062 0.000 1.683 54 T CA -0.183 61.977 62.100 0.099 0.000 1.024 54 T CB 0.426 69.338 68.868 0.073 0.000 1.557 54 T HN 0.998 nan 8.240 nan 0.000 0.494 55 A N 1.709 124.553 122.820 0.041 0.000 2.409 55 A HA 0.689 5.002 4.320 -0.012 0.000 0.262 55 A C 1.662 179.203 177.584 -0.071 0.000 1.113 55 A CA 0.391 52.453 52.037 0.041 0.000 0.790 55 A CB -0.032 19.050 19.000 0.138 0.000 1.046 55 A HN 1.506 nan 8.150 nan 0.000 0.496 56 A N 2.032 124.759 122.820 -0.155 0.000 1.908 56 A HA -0.184 4.129 4.320 -0.012 0.000 0.218 56 A C 1.844 179.184 177.584 -0.406 0.000 1.181 56 A CA 1.836 53.640 52.037 -0.388 0.000 0.627 56 A CB -0.981 17.557 19.000 -0.770 0.000 0.818 56 A HN 1.140 nan 8.150 nan 0.000 0.445 57 H N -1.503 117.321 119.070 -0.409 0.000 2.543 57 H HA -0.061 4.488 4.556 -0.013 0.000 0.286 57 H C 1.729 177.186 175.328 0.215 0.000 1.037 57 H CA 1.298 57.347 56.048 0.003 0.000 1.250 57 H CB -1.111 28.707 29.762 0.093 0.000 1.373 57 H HN 0.394 nan 8.280 nan 0.000 0.580 58 c N 1.218 119.566 118.600 -0.420 0.000 2.472 58 c HA 0.076 4.639 4.570 -0.012 0.000 0.278 58 c C 1.875 175.854 174.090 -0.185 0.000 1.447 58 c CA -0.014 56.141 56.329 -0.290 0.000 1.773 58 c CB -1.026 41.371 42.510 -0.189 0.000 1.793 58 c HN 0.440 nan 8.230 nan 0.000 0.544 59 L N -0.049 121.048 121.223 -0.210 0.000 2.796 59 L HA 0.193 4.526 4.340 -0.012 0.000 0.235 59 L C -0.661 175.748 176.870 -0.768 0.000 1.344 59 L CA 0.362 54.976 54.840 -0.378 0.000 1.245 59 L CB -0.756 41.115 42.059 -0.313 0.000 1.556 59 L HN 0.328 nan 8.230 nan 0.000 0.423 60 Y N 0.017 120.210 120.300 -0.178 0.000 2.885 60 Y HA 0.384 4.928 4.550 -0.009 0.000 0.258 60 Y C 0.880 176.661 175.900 -0.199 0.000 0.926 60 Y CA -0.971 57.054 58.100 -0.124 0.000 1.121 60 Y CB 0.477 38.906 38.460 -0.051 0.000 1.213 60 Y HN 0.316 nan 8.280 nan 0.000 0.648 61 A N 1.148 123.719 122.820 -0.414 0.000 1.998 61 A HA -0.281 4.032 4.320 -0.012 0.000 0.332 61 A C 1.742 179.294 177.584 -0.052 0.000 0.793 61 A CA 1.482 53.358 52.037 -0.268 0.000 1.480 61 A CB 0.010 18.738 19.000 -0.453 0.000 0.628 61 A HN 0.799 nan 8.150 nan 0.000 0.225 62 K N 1.730 122.132 120.400 0.005 0.000 1.971 62 K HA -0.180 4.133 4.320 -0.012 0.000 0.221 62 K C 1.165 177.825 176.600 0.100 0.000 1.050 62 K CA 1.654 57.964 56.287 0.038 0.000 0.967 62 K CB -0.048 32.467 32.500 0.024 0.000 0.733 62 K HN 0.748 nan 8.250 nan 0.000 0.445 63 R N 0.264 120.828 120.500 0.107 0.000 2.532 63 R HA 0.263 4.596 4.340 -0.012 0.000 0.295 63 R C -1.063 175.375 176.300 0.231 0.000 0.968 63 R CA -0.419 55.730 56.100 0.081 0.000 0.916 63 R CB 0.844 31.154 30.300 0.017 0.000 1.124 63 R HN 0.254 nan 8.270 nan 0.000 0.463 64 F N -0.154 119.859 119.950 0.106 0.000 2.745 64 F HA 0.650 5.170 4.527 -0.013 0.000 0.316 64 F C -1.446 174.406 175.800 0.087 0.000 1.155 64 F CA -1.084 57.011 58.000 0.159 0.000 0.937 64 F CB 1.373 40.591 39.000 0.363 0.000 1.361 64 F HN 0.303 nan 8.300 nan 0.000 0.472 65 K N 1.018 121.615 120.400 0.328 0.000 2.508 65 K HA 0.645 4.958 4.320 -0.012 0.000 0.260 65 K C -1.920 174.816 176.600 0.227 0.000 0.949 65 K CA -1.290 55.096 56.287 0.165 0.000 0.834 65 K CB 3.062 35.602 32.500 0.067 0.000 1.365 65 K HN 0.639 nan 8.250 nan 0.000 0.437 66 V N 1.943 121.966 119.914 0.183 0.000 2.481 66 V HA 0.440 4.553 4.120 -0.012 0.000 0.286 66 V C -0.774 175.389 176.094 0.115 0.000 1.042 66 V CA -0.311 62.075 62.300 0.142 0.000 0.928 66 V CB 1.156 33.072 31.823 0.156 0.000 0.986 66 V HN 0.704 nan 8.190 nan 0.000 0.462 67 R N 5.187 125.723 120.500 0.060 0.000 2.480 67 R HA 0.757 5.090 4.340 -0.012 0.000 0.306 67 R C -1.017 175.325 176.300 0.070 0.000 0.958 67 R CA -0.414 55.720 56.100 0.055 0.000 0.861 67 R CB 1.902 32.189 30.300 -0.021 0.000 1.171 67 R HN 0.763 nan 8.270 nan 0.000 0.445 68 V N 0.952 120.929 119.914 0.105 0.000 3.158 68 V HA 0.812 4.925 4.120 -0.012 0.000 0.315 68 V C 0.690 176.828 176.094 0.074 0.000 1.148 68 V CA -0.148 62.209 62.300 0.095 0.000 1.042 68 V CB 1.488 33.373 31.823 0.104 0.000 1.101 68 V HN 0.941 nan 8.190 nan 0.000 0.448 69 G N 0.750 109.585 108.800 0.058 0.000 2.283 69 G HA2 -0.213 3.740 3.960 -0.012 0.000 0.280 69 G HA3 -0.213 3.740 3.960 -0.012 0.000 0.280 69 G C -0.191 174.731 174.900 0.037 0.000 1.029 69 G CA 0.833 45.954 45.100 0.035 0.000 0.840 69 G HN 1.324 nan 8.290 nan 0.000 0.505 70 D N -1.204 119.238 120.400 0.069 0.000 2.505 70 D HA 0.563 5.196 4.640 -0.012 0.000 0.249 70 D C 1.160 177.597 176.300 0.229 0.000 1.082 70 D CA -0.983 53.065 54.000 0.080 0.000 0.839 70 D CB 0.812 41.609 40.800 -0.005 0.000 1.317 70 D HN 0.151 nan 8.370 nan 0.000 0.497 71 R N 2.229 122.843 120.500 0.190 0.000 2.531 71 R HA 0.181 4.514 4.340 -0.012 0.000 0.316 71 R C 0.073 176.531 176.300 0.265 0.000 0.955 71 R CA -0.282 55.964 56.100 0.244 0.000 1.120 71 R CB 0.637 30.975 30.300 0.063 0.000 1.361 71 R HN 0.218 nan 8.270 nan 0.000 0.534 72 N N 1.403 120.210 118.700 0.180 0.000 2.653 72 N HA -0.007 4.726 4.740 -0.012 0.000 0.261 72 N C -0.920 174.615 175.510 0.041 0.000 1.216 72 N CA -0.065 53.060 53.050 0.125 0.000 0.784 72 N CB 1.525 40.050 38.487 0.064 0.000 1.327 72 N HN -0.018 nan 8.380 nan 0.000 0.539 73 T N 0.639 115.190 114.554 -0.005 0.000 4.280 73 T HA 0.197 4.539 4.350 -0.012 0.000 0.245 73 T C 0.526 175.199 174.700 -0.043 0.000 1.100 73 T CA 0.127 62.165 62.100 -0.103 0.000 1.137 73 T CB -0.538 68.192 68.868 -0.231 0.000 1.296 73 T HN 0.715 nan 8.240 nan 0.000 0.998 74 E N -0.074 120.111 120.200 -0.025 0.000 1.624 74 E HA -0.028 4.315 4.350 -0.012 0.000 0.181 74 E C -0.037 176.559 176.600 -0.007 0.000 0.783 74 E CA -0.459 55.934 56.400 -0.013 0.000 1.147 74 E CB -0.436 29.264 29.700 0.000 0.000 3.415 74 E HN 0.589 nan 8.360 nan 0.000 0.588 75 Q N 0.252 120.048 119.800 -0.006 0.000 3.155 75 Q HA 0.562 4.895 4.340 -0.012 0.000 0.274 75 Q C -0.974 175.021 176.000 -0.009 0.000 1.049 75 Q CA -0.795 55.006 55.803 -0.004 0.000 0.634 75 Q CB 0.984 29.724 28.738 0.003 0.000 3.817 75 Q HN 0.002 nan 8.270 nan 0.000 0.313 76 E N 0.382 120.578 120.200 -0.006 0.000 2.683 76 E HA 0.120 4.463 4.350 -0.012 0.000 0.389 76 E C -1.388 175.209 176.600 -0.006 0.000 1.040 76 E CA 0.159 56.553 56.400 -0.009 0.000 0.739 76 E CB 0.333 30.026 29.700 -0.012 0.000 1.597 76 E HN 0.460 nan 8.360 nan 0.000 0.381 77 E N 1.340 121.538 120.200 -0.002 0.000 2.515 77 E HA 0.127 4.469 4.350 -0.012 0.000 0.201 77 E C 1.624 178.221 176.600 -0.005 0.000 1.071 77 E CA 0.915 57.313 56.400 -0.002 0.000 0.880 77 E CB -0.062 29.639 29.700 0.002 0.000 0.828 77 E HN 0.754 nan 8.360 nan 0.000 0.540 78 G N -0.045 108.750 108.800 -0.008 0.000 2.302 78 G HA2 -0.329 3.624 3.960 -0.012 0.000 0.263 78 G HA3 -0.329 3.624 3.960 -0.012 0.000 0.263 78 G C 1.006 175.901 174.900 -0.008 0.000 0.995 78 G CA 0.306 45.400 45.100 -0.010 0.000 0.622 78 G HN 0.561 nan 8.290 nan 0.000 0.538 79 G N 0.126 108.923 108.800 -0.004 0.000 3.518 79 G HA2 0.531 4.484 3.960 -0.012 0.000 0.273 79 G HA3 0.531 4.484 3.960 -0.012 0.000 0.273 79 G C 0.423 175.328 174.900 0.008 0.000 1.199 79 G CA 0.612 45.713 45.100 0.001 0.000 0.899 79 G HN 0.517 nan 8.290 nan 0.000 0.533 80 E N 0.113 120.313 120.200 0.001 0.000 2.622 80 E HA 0.734 5.077 4.350 -0.012 0.000 0.255 80 E C 0.205 176.807 176.600 0.003 0.000 1.313 80 E CA 0.148 56.550 56.400 0.003 0.000 1.011 80 E CB 0.999 30.689 29.700 -0.015 0.000 1.173 80 E HN 0.288 nan 8.360 nan 0.000 0.601 81 A N -0.391 122.432 122.820 0.004 0.000 2.562 81 A HA 0.416 4.729 4.320 -0.012 0.000 0.305 81 A C -1.701 175.867 177.584 -0.027 0.000 1.059 81 A CA -0.712 51.309 52.037 -0.028 0.000 0.835 81 A CB 0.667 19.707 19.000 0.067 0.000 1.299 81 A HN 0.217 nan 8.150 nan 0.000 0.392 82 V N 5.129 124.959 119.914 -0.140 0.000 2.328 82 V HA 0.432 4.544 4.120 -0.012 0.000 0.278 82 V C -0.097 175.869 176.094 -0.212 0.000 1.021 82 V CA -0.380 61.866 62.300 -0.090 0.000 0.838 82 V CB 0.972 32.755 31.823 -0.068 0.000 0.999 82 V HN 0.888 nan 8.190 nan 0.000 0.447 83 H N 3.003 122.063 119.070 -0.015 0.000 2.525 83 H HA 0.556 5.104 4.556 -0.012 0.000 0.340 83 H C -0.501 174.818 175.328 -0.015 0.000 1.168 83 H CA -0.607 55.429 56.048 -0.020 0.000 1.247 83 H CB 2.309 32.058 29.762 -0.023 0.000 1.568 83 H HN 0.618 nan 8.280 nan 0.000 0.536 84 E N 0.991 121.241 120.200 0.083 0.000 2.212 84 E HA 0.307 4.650 4.350 -0.012 0.000 0.270 84 E C -0.602 176.005 176.600 0.011 0.000 0.956 84 E CA -0.980 55.427 56.400 0.013 0.000 0.825 84 E CB 2.568 32.255 29.700 -0.022 0.000 1.167 84 E HN 0.155 nan 8.360 nan 0.000 0.400 85 V N 2.305 122.177 119.914 -0.070 0.000 2.461 85 V HA 0.004 4.117 4.120 -0.012 0.000 0.275 85 V C 1.211 177.266 176.094 -0.065 0.000 1.047 85 V CA 0.265 62.523 62.300 -0.070 0.000 0.955 85 V CB 1.164 32.879 31.823 -0.180 0.000 0.988 85 V HN 0.811 nan 8.190 nan 0.000 0.471 86 E N 3.695 123.879 120.200 -0.026 0.000 2.102 86 E HA 0.058 4.401 4.350 -0.012 0.000 0.190 86 E C 0.203 176.786 176.600 -0.028 0.000 0.971 86 E CA 0.808 57.190 56.400 -0.029 0.000 0.821 86 E CB 0.807 30.491 29.700 -0.027 0.000 0.777 86 E HN 0.675 nan 8.360 nan 0.000 0.460 87 V N -1.010 118.900 119.914 -0.005 0.000 2.969 87 V HA 0.485 4.598 4.120 -0.012 0.000 0.304 87 V C -0.626 175.501 176.094 0.055 0.000 1.192 87 V CA -1.083 61.225 62.300 0.014 0.000 0.962 87 V CB 1.475 33.312 31.823 0.023 0.000 1.045 87 V HN -0.039 nan 8.190 nan 0.000 0.428 88 V N 2.191 122.143 119.914 0.063 0.000 2.334 88 V HA 0.677 4.790 4.120 -0.012 0.000 0.281 88 V C -0.178 175.988 176.094 0.121 0.000 1.016 88 V CA -0.433 61.938 62.300 0.119 0.000 0.832 88 V CB 0.952 32.862 31.823 0.146 0.000 0.999 88 V HN 0.810 nan 8.190 nan 0.000 0.439 89 I N 4.939 125.597 120.570 0.146 0.000 2.301 89 I HA 0.430 4.593 4.170 -0.012 0.000 0.292 89 I C 0.308 176.582 176.117 0.263 0.000 1.046 89 I CA -0.111 61.275 61.300 0.143 0.000 1.282 89 I CB 1.023 39.048 38.000 0.042 0.000 1.409 89 I HN 0.708 nan 8.210 nan 0.000 0.484 90 K N 5.169 125.721 120.400 0.253 0.000 2.123 90 K HA 0.257 4.569 4.320 -0.012 0.000 0.259 90 K C -0.038 176.815 176.600 0.422 0.000 0.960 90 K CA -0.645 55.809 56.287 0.278 0.000 0.872 90 K CB 0.874 33.473 32.500 0.166 0.000 1.079 90 K HN 0.416 nan 8.250 nan 0.000 0.440 91 H N 3.495 122.711 119.070 0.243 0.000 2.955 91 H HA -0.010 4.538 4.556 -0.013 0.000 0.290 91 H C 0.399 175.832 175.328 0.175 0.000 1.047 91 H CA 0.289 56.430 56.048 0.154 0.000 1.484 91 H CB 0.580 30.114 29.762 -0.381 0.000 1.501 91 H HN 0.816 nan 8.280 nan 0.000 0.521 92 N N 4.873 123.704 118.700 0.219 0.000 2.069 92 N HA -0.245 4.488 4.740 -0.012 0.000 0.196 92 N C 1.068 176.713 175.510 0.225 0.000 1.024 92 N CA 1.452 54.618 53.050 0.194 0.000 0.869 92 N CB -0.227 38.315 38.487 0.092 0.000 1.035 92 N HN 0.489 nan 8.380 nan 0.000 0.434 93 R N -0.723 119.958 120.500 0.303 0.000 2.340 93 R HA 0.071 4.404 4.340 -0.012 0.000 0.215 93 R C -0.223 176.093 176.300 0.026 0.000 1.017 93 R CA -0.375 55.708 56.100 -0.029 0.000 1.111 93 R CB -0.837 29.104 30.300 -0.599 0.000 1.049 93 R HN 0.258 nan 8.270 nan 0.000 0.490 94 F N 1.968 121.955 119.950 0.061 0.000 2.545 94 F HA -0.054 4.468 4.527 -0.008 0.000 0.348 94 F C 0.546 176.347 175.800 0.002 0.000 1.163 94 F CA 0.175 58.201 58.000 0.043 0.000 1.331 94 F CB 0.779 39.830 39.000 0.085 0.000 1.138 94 F HN -0.064 nan 8.300 nan 0.000 0.602 95 T N 4.287 118.177 114.554 -1.108 0.000 3.160 95 T HA 0.221 4.564 4.350 -0.012 0.000 0.344 95 T C 0.529 174.534 174.700 -1.159 0.000 0.981 95 T CA -0.806 60.789 62.100 -0.843 0.000 1.170 95 T CB 0.878 69.523 68.868 -0.372 0.000 1.016 95 T HN 0.667 nan 8.240 nan 0.000 0.492 96 K N 2.908 122.555 120.400 -1.254 0.000 2.032 96 K HA -0.277 4.036 4.320 -0.012 0.000 0.218 96 K C 1.691 177.867 176.600 -0.705 0.000 1.054 96 K CA 2.268 57.982 56.287 -0.956 0.000 0.941 96 K CB -0.818 31.309 32.500 -0.621 0.000 0.720 96 K HN 0.736 nan 8.250 nan 0.000 0.449 97 E N 1.099 121.017 120.200 -0.471 0.000 2.208 97 E HA -0.216 4.127 4.350 -0.012 0.000 0.202 97 E C 1.696 178.129 176.600 -0.279 0.000 1.014 97 E CA 2.333 58.547 56.400 -0.309 0.000 0.819 97 E CB -0.814 28.757 29.700 -0.215 0.000 0.735 97 E HN 0.719 nan 8.360 nan 0.000 0.469 98 T N -5.130 109.234 114.554 -0.317 0.000 2.959 98 T HA 0.134 4.477 4.350 -0.012 0.000 0.254 98 T C 0.294 174.865 174.700 -0.215 0.000 1.003 98 T CA 0.032 61.990 62.100 -0.237 0.000 0.950 98 T CB -0.270 68.507 68.868 -0.152 0.000 1.090 98 T HN 0.134 nan 8.240 nan 0.000 0.503 99 Y N 1.069 121.097 120.300 -0.453 0.000 4.366 99 Y HA -0.136 4.409 4.550 -0.009 0.000 0.236 99 Y C 0.131 175.965 175.900 -0.111 0.000 1.142 99 Y CA 0.311 58.222 58.100 -0.316 0.000 2.024 99 Y CB -2.093 36.004 38.460 -0.605 0.000 1.621 99 Y HN 0.446 nan 8.280 nan 0.000 0.694 100 D N -0.672 119.733 120.400 0.007 0.000 2.193 100 D HA 0.448 5.081 4.640 -0.012 0.000 0.249 100 D C 0.252 176.718 176.300 0.276 0.000 1.034 100 D CA -0.128 53.947 54.000 0.125 0.000 0.902 100 D CB 0.295 41.180 40.800 0.141 0.000 1.182 100 D HN 0.043 nan 8.370 nan 0.000 0.436 101 F N 0.535 120.499 119.950 0.024 0.000 3.091 101 F HA -0.228 4.292 4.527 -0.012 0.000 0.288 101 F C 0.391 176.071 175.800 -0.199 0.000 0.907 101 F CA 0.620 58.468 58.000 -0.253 0.000 1.028 101 F CB -1.078 37.650 39.000 -0.455 0.000 1.022 101 F HN 0.435 nan 8.300 nan 0.000 0.665 102 D N 2.375 122.841 120.400 0.110 0.000 2.470 102 D HA 0.409 5.042 4.640 -0.012 0.000 0.226 102 D C 0.037 176.239 176.300 -0.165 0.000 1.196 102 D CA 0.435 54.515 54.000 0.133 0.000 0.979 102 D CB 0.087 41.104 40.800 0.361 0.000 1.059 102 D HN 0.473 nan 8.370 nan 0.000 0.515 103 I N 1.359 121.750 120.570 -0.298 0.000 2.771 103 I HA 0.529 4.692 4.170 -0.012 0.000 0.291 103 I C -2.145 173.881 176.117 -0.152 0.000 1.527 103 I CA -0.431 60.694 61.300 -0.292 0.000 1.024 103 I CB 1.775 39.430 38.000 -0.575 0.000 1.388 103 I HN 0.342 nan 8.210 nan 0.000 0.447 104 A N 5.788 128.644 122.820 0.059 0.000 2.606 104 A HA 0.855 5.168 4.320 -0.012 0.000 0.293 104 A C -2.035 175.736 177.584 0.312 0.000 1.082 104 A CA -0.517 51.678 52.037 0.263 0.000 0.685 104 A CB 2.068 21.153 19.000 0.142 0.000 1.284 104 A HN 0.420 nan 8.150 nan 0.000 0.408 105 V N 1.346 121.462 119.914 0.336 0.000 2.656 105 V HA 0.537 4.650 4.120 -0.012 0.000 0.307 105 V C -0.634 175.618 176.094 0.264 0.000 1.051 105 V CA -0.390 62.070 62.300 0.267 0.000 0.893 105 V CB 1.557 33.479 31.823 0.165 0.000 0.999 105 V HN 0.745 nan 8.190 nan 0.000 0.426 106 L N 3.851 125.250 121.223 0.293 0.000 2.317 106 L HA 0.695 5.028 4.340 -0.012 0.000 0.281 106 L C -0.103 176.922 176.870 0.259 0.000 1.024 106 L CA -0.701 54.293 54.840 0.257 0.000 0.810 106 L CB 1.626 43.828 42.059 0.239 0.000 1.240 106 L HN 0.580 nan 8.230 nan 0.000 0.427 107 R N 3.134 123.724 120.500 0.151 0.000 2.255 107 R HA 0.525 4.858 4.340 -0.012 0.000 0.326 107 R C -1.136 175.152 176.300 -0.019 0.000 0.986 107 R CA -0.266 55.811 56.100 -0.039 0.000 0.847 107 R CB 0.612 30.898 30.300 -0.022 0.000 1.111 107 R HN 0.582 nan 8.270 nan 0.000 0.452 108 L N 5.404 126.626 121.223 -0.001 0.000 2.349 108 L HA 0.217 4.550 4.340 -0.012 0.000 0.275 108 L C 1.466 178.452 176.870 0.194 0.000 1.115 108 L CA -0.200 54.693 54.840 0.088 0.000 0.820 108 L CB 1.303 43.360 42.059 -0.003 0.000 1.135 108 L HN 0.804 nan 8.230 nan 0.000 0.445 109 K N 1.330 121.807 120.400 0.129 0.000 2.057 109 K HA -0.036 4.277 4.320 -0.012 0.000 0.206 109 K C 0.254 176.983 176.600 0.215 0.000 1.050 109 K CA 0.933 57.292 56.287 0.120 0.000 0.935 109 K CB 0.270 32.802 32.500 0.054 0.000 0.715 109 K HN 0.603 nan 8.250 nan 0.000 0.439 110 T N 4.158 118.824 114.554 0.187 0.000 2.758 110 T HA 0.275 4.618 4.350 -0.012 0.000 0.285 110 T C -2.689 171.998 174.700 -0.023 0.000 0.981 110 T CA -1.622 60.560 62.100 0.137 0.000 0.965 110 T CB 1.737 70.668 68.868 0.105 0.000 0.927 110 T HN 0.156 nan 8.240 nan 0.000 0.448 111 P HA 0.130 nan 4.420 nan 0.000 0.267 111 P C -0.247 176.711 177.300 -0.569 0.000 1.200 111 P CA -0.231 62.253 63.100 -1.026 0.000 0.772 111 P CB 0.730 31.793 31.700 -1.062 0.000 0.855 112 I N 2.320 122.455 120.570 -0.725 0.000 2.588 112 I HA 0.041 4.204 4.170 -0.012 0.000 0.283 112 I C 0.767 176.527 176.117 -0.595 0.000 1.119 112 I CA 0.389 61.336 61.300 -0.588 0.000 1.419 112 I CB 0.286 37.988 38.000 -0.497 0.000 1.394 112 I HN 0.276 nan 8.210 nan 0.000 0.562 113 T N 5.870 120.247 114.554 -0.296 0.000 2.832 113 T HA 0.355 4.698 4.350 -0.012 0.000 0.313 113 T C -0.201 174.433 174.700 -0.110 0.000 1.035 113 T CA -0.578 61.366 62.100 -0.261 0.000 0.950 113 T CB -0.347 68.458 68.868 -0.104 0.000 0.984 113 T HN 0.071 nan 8.240 nan 0.000 0.486 114 F N 5.057 124.987 119.950 -0.032 0.000 2.557 114 F HA 0.303 4.823 4.527 -0.012 0.000 0.384 114 F C 1.324 177.115 175.800 -0.015 0.000 1.057 114 F CA -0.673 57.315 58.000 -0.020 0.000 1.169 114 F CB -0.057 38.937 39.000 -0.011 0.000 1.070 114 F HN 0.514 nan 8.300 nan 0.000 0.554 115 R N 3.473 124.077 120.500 0.173 0.000 2.962 115 R HA 0.618 4.951 4.340 -0.012 0.000 0.256 115 R C -0.746 175.581 176.300 0.045 0.000 1.199 115 R CA -1.222 54.928 56.100 0.084 0.000 1.012 115 R CB 0.591 30.921 30.300 0.050 0.000 1.289 115 R HN 0.459 nan 8.270 nan 0.000 0.462 116 M N 1.671 121.279 119.600 0.015 0.000 2.245 116 M HA 0.045 4.518 4.480 -0.012 0.000 0.335 116 M C -0.358 175.924 176.300 -0.031 0.000 1.155 116 M CA 1.739 57.029 55.300 -0.017 0.000 1.055 116 M CB -0.734 31.855 32.600 -0.018 0.000 1.670 116 M HN 0.813 nan 8.290 nan 0.000 0.447 117 N N 0.904 119.558 118.700 -0.076 0.000 2.741 117 N HA -0.131 4.602 4.740 -0.012 0.000 0.250 117 N C -1.496 173.967 175.510 -0.077 0.000 1.115 117 N CA 0.700 53.687 53.050 -0.104 0.000 0.724 117 N CB -0.891 37.555 38.487 -0.068 0.000 1.090 117 N HN 0.431 nan 8.380 nan 0.000 0.558 118 V N -0.262 119.622 119.914 -0.049 0.000 2.757 118 V HA 0.705 4.818 4.120 -0.012 0.000 0.262 118 V C -0.740 175.378 176.094 0.040 0.000 0.971 118 V CA -0.203 62.115 62.300 0.030 0.000 0.906 118 V CB 1.382 33.272 31.823 0.112 0.000 1.056 118 V HN 0.267 nan 8.190 nan 0.000 0.489 119 A N 6.260 129.026 122.820 -0.089 0.000 2.520 119 A HA 1.030 5.343 4.320 -0.012 0.000 0.298 119 A C -3.180 174.260 177.584 -0.241 0.000 1.051 119 A CA -1.505 50.344 52.037 -0.313 0.000 0.690 119 A CB 2.637 21.518 19.000 -0.198 0.000 1.281 119 A HN 0.404 nan 8.150 nan 0.000 0.402 120 P HA 0.448 nan 4.420 nan 0.000 0.274 120 P C -0.329 176.985 177.300 0.024 0.000 1.246 120 P CA 0.034 63.039 63.100 -0.159 0.000 0.795 120 P CB 1.263 32.817 31.700 -0.244 0.000 1.006 121 A N 1.460 124.313 122.820 0.054 0.000 2.317 121 A HA 0.456 4.769 4.320 -0.012 0.000 0.327 121 A C 0.182 177.693 177.584 -0.122 0.000 1.178 121 A CA -0.531 51.421 52.037 -0.141 0.000 0.817 121 A CB 0.104 18.897 19.000 -0.344 0.000 1.189 121 A HN 0.615 nan 8.150 nan 0.000 0.489 122 C N 1.782 120.955 119.300 -0.212 0.000 2.689 122 C HA 0.400 4.853 4.460 -0.012 0.000 0.409 122 C C 0.794 175.852 174.990 0.114 0.000 1.293 122 C CA -0.077 58.894 59.018 -0.079 0.000 2.136 122 C CB -0.814 26.799 27.740 -0.211 0.000 2.719 122 C HN 0.748 nan 8.230 nan 0.000 0.644 123 L N 1.688 123.036 121.223 0.209 0.000 2.492 123 L HA 0.563 4.896 4.340 -0.012 0.000 0.263 123 L C 0.307 177.366 176.870 0.316 0.000 1.062 123 L CA 0.135 55.122 54.840 0.246 0.000 0.817 123 L CB 0.308 42.467 42.059 0.167 0.000 1.441 123 L HN 0.605 nan 8.230 nan 0.000 0.493 124 E N 0.368 120.619 120.200 0.085 0.000 2.220 124 E HA 0.208 4.551 4.350 -0.012 0.000 0.256 124 E C 0.555 177.213 176.600 0.096 0.000 0.881 124 E CA -0.462 55.978 56.400 0.067 0.000 0.766 124 E CB 1.411 31.114 29.700 0.005 0.000 1.187 124 E HN 0.518 nan 8.360 nan 0.000 0.419 125 R N 3.644 124.179 120.500 0.059 0.000 2.224 125 R HA -0.282 4.051 4.340 -0.012 0.000 0.251 125 R C 0.871 177.166 176.300 -0.009 0.000 1.123 125 R CA 2.939 59.053 56.100 0.023 0.000 0.944 125 R CB -0.001 30.310 30.300 0.018 0.000 0.910 125 R HN 0.478 nan 8.270 nan 0.000 0.440 126 D N -1.053 119.352 120.400 0.009 0.000 2.084 126 D HA -0.192 4.440 4.640 -0.012 0.000 0.194 126 D C 1.444 177.729 176.300 -0.026 0.000 0.990 126 D CA 1.444 55.435 54.000 -0.014 0.000 0.826 126 D CB -0.645 40.159 40.800 0.006 0.000 0.971 126 D HN 0.437 nan 8.370 nan 0.000 0.453 127 W N 2.035 123.240 121.300 -0.158 0.000 2.325 127 W HA -0.211 4.442 4.660 -0.012 0.000 0.299 127 W C 2.263 178.619 176.519 -0.271 0.000 1.215 127 W CA 2.501 59.716 57.345 -0.217 0.000 1.244 127 W CB -0.337 28.976 29.460 -0.245 0.000 1.140 127 W HN -0.017 nan 8.180 nan 0.000 0.523 128 A N 0.590 123.292 122.820 -0.196 0.000 1.835 128 A HA -0.253 4.060 4.320 -0.012 0.000 0.215 128 A C 1.802 179.137 177.584 -0.415 0.000 1.199 128 A CA 1.987 53.804 52.037 -0.367 0.000 0.615 128 A CB -1.135 17.793 19.000 -0.121 0.000 0.838 128 A HN 0.468 nan 8.150 nan 0.000 0.444 129 E N 0.413 120.441 120.200 -0.286 0.000 2.267 129 E HA -0.098 4.245 4.350 -0.012 0.000 0.197 129 E C 1.265 177.665 176.600 -0.334 0.000 0.998 129 E CA 1.109 57.332 56.400 -0.296 0.000 0.830 129 E CB -0.236 29.338 29.700 -0.209 0.000 0.751 129 E HN 0.443 nan 8.360 nan 0.000 0.491 130 S N 0.565 116.052 115.700 -0.355 0.000 2.743 130 S HA 0.104 4.566 4.470 -0.012 0.000 0.230 130 S C 0.759 175.097 174.600 -0.437 0.000 0.950 130 S CA -0.024 57.970 58.200 -0.344 0.000 0.976 130 S CB -0.146 62.881 63.200 -0.288 0.000 0.779 130 S HN 0.288 nan 8.310 nan 0.000 0.487 131 M N -0.099 119.239 119.600 -0.437 0.000 2.778 131 M HA -0.255 4.218 4.480 -0.012 0.000 0.158 131 M C 1.057 176.863 176.300 -0.823 0.000 0.672 131 M CA 1.637 56.469 55.300 -0.779 0.000 0.559 131 M CB -2.534 29.629 32.600 -0.728 0.000 2.047 131 M HN 0.564 nan 8.290 nan 0.000 0.390 132 T N -4.501 109.801 114.554 -0.420 0.000 3.084 132 T HA 0.341 4.684 4.350 -0.012 0.000 0.270 132 T C 0.320 174.972 174.700 -0.080 0.000 1.008 132 T CA -0.207 61.732 62.100 -0.270 0.000 0.900 132 T CB 0.572 69.299 68.868 -0.235 0.000 1.084 132 T HN 0.288 nan 8.240 nan 0.000 0.538 133 Q N 1.398 121.224 119.800 0.044 0.000 2.443 133 Q HA 0.331 4.664 4.340 -0.012 0.000 0.232 133 Q C 1.442 177.553 176.000 0.185 0.000 1.026 133 Q CA -0.181 55.693 55.803 0.117 0.000 0.924 133 Q CB 0.792 29.619 28.738 0.149 0.000 1.256 133 Q HN -0.040 nan 8.270 nan 0.000 0.519 134 K N -0.111 120.337 120.400 0.079 0.000 2.025 134 K HA -0.021 4.292 4.320 -0.012 0.000 0.207 134 K C 0.813 177.407 176.600 -0.010 0.000 1.049 134 K CA 1.550 57.868 56.287 0.052 0.000 0.933 134 K CB -0.365 32.142 32.500 0.013 0.000 0.714 134 K HN 0.878 nan 8.250 nan 0.000 0.438 135 T N -2.566 111.926 114.554 -0.102 0.000 2.807 135 T HA 0.711 5.054 4.350 -0.012 0.000 0.277 135 T C 0.076 174.495 174.700 -0.467 0.000 1.006 135 T CA -0.833 61.112 62.100 -0.259 0.000 1.006 135 T CB 2.260 71.043 68.868 -0.141 0.000 1.274 135 T HN 0.151 nan 8.240 nan 0.000 0.569 136 G N 0.062 108.572 108.800 -0.483 0.000 2.719 136 G HA2 0.569 4.522 3.960 -0.012 0.000 0.298 136 G HA3 0.569 4.522 3.960 -0.012 0.000 0.298 136 G C -1.216 173.401 174.900 -0.472 0.000 1.411 136 G CA -0.885 43.872 45.100 -0.572 0.000 0.991 136 G HN 0.753 nan 8.290 nan 0.000 0.509 137 I N 2.085 122.423 120.570 -0.386 0.000 2.312 137 I HA 0.361 4.524 4.170 -0.012 0.000 0.291 137 I C 0.067 176.030 176.117 -0.256 0.000 1.031 137 I CA -0.707 60.475 61.300 -0.195 0.000 1.293 137 I CB 0.885 38.910 38.000 0.042 0.000 1.403 137 I HN 0.174 nan 8.210 nan 0.000 0.484 138 V N 7.075 126.909 119.914 -0.132 0.000 2.628 138 V HA 0.802 4.915 4.120 -0.012 0.000 0.306 138 V C -0.080 176.042 176.094 0.046 0.000 1.045 138 V CA -0.025 62.281 62.300 0.010 0.000 0.905 138 V CB 2.083 34.005 31.823 0.165 0.000 0.997 138 V HN 1.004 nan 8.190 nan 0.000 0.436 139 S N 3.783 119.526 115.700 0.072 0.000 2.625 139 S HA 1.039 5.502 4.470 -0.012 0.000 0.271 139 S C -0.366 174.233 174.600 -0.002 0.000 1.161 139 S CA -0.186 58.018 58.200 0.006 0.000 0.820 139 S CB 1.632 64.812 63.200 -0.032 0.000 1.137 139 S HN 2.072 nan 8.310 nan 0.000 0.470 140 G N -0.516 108.218 108.800 -0.110 0.000 2.324 140 G HA2 0.432 4.385 3.960 -0.012 0.000 0.293 140 G HA3 0.432 4.385 3.960 -0.012 0.000 0.293 140 G C -1.588 173.167 174.900 -0.242 0.000 1.297 140 G CA -0.821 44.217 45.100 -0.104 0.000 0.853 140 G HN 0.608 nan 8.290 nan 0.000 0.535 141 F N 1.622 121.582 119.950 0.018 0.000 2.837 141 F HA 0.484 5.003 4.527 -0.012 0.000 0.298 141 F C 1.419 177.233 175.800 0.024 0.000 1.161 141 F CA 0.123 58.130 58.000 0.013 0.000 1.353 141 F CB 1.057 40.056 39.000 -0.001 0.000 0.951 141 F HN 0.635 nan 8.300 nan 0.000 0.508 142 G N -0.061 108.824 108.800 0.141 0.000 2.477 142 G HA2 0.443 4.396 3.960 -0.012 0.000 0.304 142 G HA3 0.443 4.396 3.960 -0.012 0.000 0.304 142 G C -0.279 174.674 174.900 0.089 0.000 1.175 142 G CA -0.828 44.341 45.100 0.115 0.000 0.907 142 G HN 0.144 nan 8.290 nan 0.000 0.509 143 R N -0.660 119.889 120.500 0.082 0.000 2.466 143 R HA -0.056 4.277 4.340 -0.012 0.000 0.280 143 R C 1.731 178.073 176.300 0.070 0.000 0.926 143 R CA 1.139 57.283 56.100 0.072 0.000 1.127 143 R CB 0.295 30.626 30.300 0.051 0.000 0.871 143 R HN 0.700 nan 8.270 nan 0.000 0.421 144 T N -1.199 113.407 114.554 0.088 0.000 3.057 144 T HA 0.017 4.360 4.350 -0.012 0.000 0.254 144 T C 0.425 175.210 174.700 0.142 0.000 1.094 144 T CA 0.378 62.533 62.100 0.091 0.000 1.088 144 T CB -0.086 68.831 68.868 0.080 0.000 0.934 144 T HN 0.706 nan 8.240 nan 0.000 0.497 148 K N 0.700 120.758 120.400 -0.570 0.000 2.373 148 K HA 0.282 4.595 4.320 -0.012 0.000 0.202 148 K C 0.445 177.091 176.600 0.076 0.000 1.025 148 K CA 0.350 56.562 56.287 -0.126 0.000 1.115 148 K CB 1.524 34.014 32.500 -0.017 0.000 0.858 148 K HN 0.106 nan 8.250 nan 0.000 0.525 149 G N 1.229 110.117 108.800 0.146 0.000 2.535 149 G HA2 0.187 4.140 3.960 -0.012 0.000 0.282 149 G HA3 0.187 4.140 3.960 -0.012 0.000 0.282 149 G C -0.149 174.811 174.900 0.101 0.000 1.350 149 G CA -0.669 44.547 45.100 0.193 0.000 1.039 149 G HN 0.251 nan 8.290 nan 0.000 0.509 150 R N -1.263 119.292 120.500 0.092 0.000 2.584 150 R HA 0.495 4.828 4.340 -0.012 0.000 0.253 150 R C 0.193 176.539 176.300 0.077 0.000 1.251 150 R CA -0.627 55.516 56.100 0.072 0.000 1.129 150 R CB 0.213 30.550 30.300 0.063 0.000 1.239 150 R HN 0.451 nan 8.270 nan 0.000 0.595 151 Q N 0.312 120.157 119.800 0.075 0.000 2.221 151 Q HA 0.207 4.539 4.340 -0.012 0.000 0.242 151 Q C -0.594 175.466 176.000 0.100 0.000 0.940 151 Q CA -0.543 55.313 55.803 0.089 0.000 0.896 151 Q CB 1.685 30.477 28.738 0.089 0.000 1.226 151 Q HN 0.611 nan 8.270 nan 0.000 0.463 152 S N 0.574 116.349 115.700 0.126 0.000 2.579 152 S HA 0.062 4.525 4.470 -0.012 0.000 0.275 152 S C 0.500 175.217 174.600 0.195 0.000 1.345 152 S CA 0.196 58.481 58.200 0.142 0.000 1.031 152 S CB 0.835 64.113 63.200 0.130 0.000 0.892 152 S HN 0.763 nan 8.310 nan 0.000 0.529 153 T N 2.589 117.247 114.554 0.174 0.000 2.975 153 T HA 0.314 4.657 4.350 -0.012 0.000 0.257 153 T C -0.060 174.794 174.700 0.256 0.000 1.003 153 T CA -0.119 62.084 62.100 0.172 0.000 0.932 153 T CB -0.023 68.898 68.868 0.089 0.000 1.087 153 T HN 0.408 nan 8.240 nan 0.000 0.512 154 R N 1.331 121.965 120.500 0.223 0.000 2.711 154 R HA 0.482 4.815 4.340 -0.012 0.000 0.284 154 R C -1.011 175.247 176.300 -0.070 0.000 0.968 154 R CA -1.214 54.978 56.100 0.155 0.000 0.924 154 R CB 0.931 31.259 30.300 0.047 0.000 1.162 154 R HN 0.133 nan 8.270 nan 0.000 0.465 155 L N 2.709 123.751 121.223 -0.302 0.000 2.456 155 L HA 0.200 4.533 4.340 -0.012 0.000 0.277 155 L C -0.063 176.553 176.870 -0.423 0.000 1.124 155 L CA 0.656 54.974 54.840 -0.871 0.000 0.880 155 L CB -0.145 41.463 42.059 -0.752 0.000 1.192 155 L HN 0.375 nan 8.230 nan 0.000 0.463 156 K N 5.239 125.416 120.400 -0.371 0.000 2.090 156 K HA 0.717 5.030 4.320 -0.012 0.000 0.249 156 K C -0.647 175.863 176.600 -0.150 0.000 0.995 156 K CA -0.698 55.476 56.287 -0.188 0.000 0.914 156 K CB 1.457 33.889 32.500 -0.113 0.000 1.057 156 K HN 0.689 nan 8.250 nan 0.000 0.462 157 M N 1.071 120.619 119.600 -0.087 0.000 2.234 157 M HA 0.374 4.847 4.480 -0.012 0.000 0.267 157 M C -1.753 174.532 176.300 -0.024 0.000 1.022 157 M CA -0.505 54.763 55.300 -0.053 0.000 0.993 157 M CB 1.068 33.632 32.600 -0.059 0.000 1.836 157 M HN 0.515 nan 8.290 nan 0.000 0.479 158 L N 1.538 122.757 121.223 -0.007 0.000 2.397 158 L HA 0.700 5.032 4.340 -0.012 0.000 0.266 158 L C -0.493 176.372 176.870 -0.009 0.000 1.040 158 L CA -0.412 54.431 54.840 0.004 0.000 0.800 158 L CB 1.741 43.817 42.059 0.027 0.000 1.324 158 L HN 0.985 nan 8.230 nan 0.000 0.469 159 E N 1.427 121.621 120.200 -0.010 0.000 2.675 159 E HA 0.249 4.592 4.350 -0.012 0.000 0.236 159 E C -1.360 175.216 176.600 -0.041 0.000 1.059 159 E CA -0.605 55.773 56.400 -0.038 0.000 0.775 159 E CB 1.244 30.930 29.700 -0.023 0.000 1.356 159 E HN 0.432 nan 8.360 nan 0.000 0.403 160 V N 2.688 122.565 119.914 -0.063 0.000 2.405 160 V HA 0.450 4.563 4.120 -0.012 0.000 0.264 160 V C -2.122 173.914 176.094 -0.097 0.000 1.048 160 V CA -1.752 60.538 62.300 -0.017 0.000 0.966 160 V CB 0.159 32.033 31.823 0.086 0.000 1.015 160 V HN 0.449 nan 8.190 nan 0.000 0.477 161 P HA 0.171 nan 4.420 nan 0.000 0.272 161 P C -0.904 176.375 177.300 -0.035 0.000 1.223 161 P CA -0.120 62.938 63.100 -0.070 0.000 0.784 161 P CB 0.532 32.233 31.700 0.002 0.000 0.923 162 Y N 0.504 120.796 120.300 -0.013 0.000 2.442 162 Y HA 0.088 4.631 4.550 -0.012 0.000 0.330 162 Y C 1.102 176.953 175.900 -0.082 0.000 1.129 162 Y CA 0.201 58.271 58.100 -0.050 0.000 1.365 162 Y CB 0.166 38.551 38.460 -0.124 0.000 1.233 162 Y HN 0.072 nan 8.280 nan 0.000 0.529 163 V N 3.010 122.966 119.914 0.070 0.000 2.863 163 V HA 0.069 4.182 4.120 -0.012 0.000 0.307 163 V C -0.152 175.866 176.094 -0.127 0.000 1.061 163 V CA -1.020 61.184 62.300 -0.160 0.000 1.024 163 V CB 1.619 33.150 31.823 -0.487 0.000 1.049 163 V HN 0.691 nan 8.190 nan 0.000 0.471 164 D N 1.306 121.612 120.400 -0.156 0.000 2.343 164 D HA 0.139 4.772 4.640 -0.012 0.000 0.255 164 D C 1.196 177.437 176.300 -0.098 0.000 1.187 164 D CA -0.250 53.688 54.000 -0.104 0.000 0.875 164 D CB 0.801 41.557 40.800 -0.072 0.000 1.136 164 D HN 0.448 nan 8.370 nan 0.000 0.469 165 R N 3.414 123.866 120.500 -0.080 0.000 2.198 165 R HA -0.232 4.100 4.340 -0.012 0.000 0.258 165 R C 1.012 177.295 176.300 -0.027 0.000 1.173 165 R CA 1.909 57.979 56.100 -0.049 0.000 0.991 165 R CB -0.215 30.052 30.300 -0.055 0.000 0.879 165 R HN 0.551 nan 8.270 nan 0.000 0.460 166 N N -1.002 117.681 118.700 -0.028 0.000 2.258 166 N HA -0.020 4.713 4.740 -0.012 0.000 0.183 166 N C 1.654 177.172 175.510 0.012 0.000 1.029 166 N CA 1.390 54.437 53.050 -0.005 0.000 0.857 166 N CB -0.243 38.240 38.487 -0.007 0.000 1.008 166 N HN 0.132 nan 8.380 nan 0.000 0.433 167 S N 1.474 117.176 115.700 0.003 0.000 2.372 167 S HA -0.231 4.232 4.470 -0.012 0.000 0.227 167 S C 2.340 176.993 174.600 0.088 0.000 1.044 167 S CA 1.325 59.554 58.200 0.049 0.000 1.050 167 S CB -0.897 62.322 63.200 0.032 0.000 0.901 167 S HN 0.532 nan 8.310 nan 0.000 0.447 168 c N 2.562 121.156 118.600 -0.010 0.000 2.363 168 c HA -0.222 4.341 4.570 -0.012 0.000 0.274 168 c C 2.499 176.652 174.090 0.106 0.000 1.183 168 c CA 1.583 57.922 56.329 0.016 0.000 1.771 168 c CB -1.288 41.187 42.510 -0.058 0.000 2.059 168 c HN 0.574 nan 8.230 nan 0.000 0.455 169 K N -0.188 120.256 120.400 0.073 0.000 2.147 169 K HA -0.075 4.238 4.320 -0.012 0.000 0.205 169 K C 2.001 178.653 176.600 0.086 0.000 1.049 169 K CA 1.343 57.680 56.287 0.083 0.000 0.936 169 K CB -0.267 32.267 32.500 0.058 0.000 0.722 169 K HN 0.582 nan 8.250 nan 0.000 0.446 170 L N 0.786 122.059 121.223 0.083 0.000 2.095 170 L HA -0.134 4.199 4.340 -0.012 0.000 0.204 170 L C 2.574 179.494 176.870 0.084 0.000 1.080 170 L CA 1.068 55.951 54.840 0.071 0.000 0.759 170 L CB -0.311 41.785 42.059 0.062 0.000 0.914 170 L HN 0.227 nan 8.230 nan 0.000 0.439 171 S N -1.491 114.290 115.700 0.134 0.000 2.423 171 S HA -0.108 4.355 4.470 -0.012 0.000 0.231 171 S C 1.449 176.107 174.600 0.097 0.000 1.014 171 S CA 0.629 58.898 58.200 0.116 0.000 0.965 171 S CB -0.348 62.974 63.200 0.203 0.000 0.785 171 S HN 0.335 nan 8.310 nan 0.000 0.495 172 S N 0.368 116.149 115.700 0.135 0.000 2.687 172 S HA 0.248 4.711 4.470 -0.012 0.000 0.248 172 S C 0.738 175.401 174.600 0.105 0.000 1.390 172 S CA 0.293 58.594 58.200 0.167 0.000 0.963 172 S CB 0.349 63.680 63.200 0.218 0.000 0.957 172 S HN 0.525 nan 8.310 nan 0.000 0.584 173 S N -0.707 115.068 115.700 0.125 0.000 2.800 173 S HA 0.370 4.833 4.470 -0.012 0.000 0.266 173 S C -0.953 173.290 174.600 -0.596 0.000 1.029 173 S CA -0.375 57.717 58.200 -0.180 0.000 1.302 173 S CB 0.192 63.310 63.200 -0.136 0.000 1.212 173 S HN 0.533 nan 8.310 nan 0.000 0.683 174 F N 0.606 120.624 119.950 0.113 0.000 2.664 174 F HA 0.565 5.083 4.527 -0.015 0.000 0.317 174 F C -0.600 175.267 175.800 0.111 0.000 1.108 174 F CA -1.206 56.823 58.000 0.048 0.000 0.957 174 F CB 0.854 39.794 39.000 -0.100 0.000 1.365 174 F HN -0.152 nan 8.300 nan 0.000 0.475 175 I N 3.080 123.794 120.570 0.239 0.000 2.322 175 I HA 0.154 4.317 4.170 -0.012 0.000 0.292 175 I C -0.613 175.645 176.117 0.236 0.000 1.060 175 I CA -0.350 61.059 61.300 0.182 0.000 1.309 175 I CB 0.492 38.552 38.000 0.101 0.000 1.415 175 I HN 0.267 nan 8.210 nan 0.000 0.492 176 I N 6.964 127.686 120.570 0.252 0.000 2.278 176 I HA -0.009 4.154 4.170 -0.012 0.000 0.300 176 I C 1.300 177.506 176.117 0.148 0.000 1.174 176 I CA 0.201 61.654 61.300 0.255 0.000 1.347 176 I CB -0.240 37.871 38.000 0.184 0.000 1.473 176 I HN 0.599 nan 8.210 nan 0.000 0.595 177 T N 1.918 116.552 114.554 0.133 0.000 2.680 177 T HA 0.021 4.364 4.350 -0.012 0.000 0.314 177 T C 1.290 176.004 174.700 0.022 0.000 1.045 177 T CA -0.216 61.922 62.100 0.063 0.000 1.025 177 T CB 0.356 69.249 68.868 0.042 0.000 1.000 177 T HN 0.636 nan 8.240 nan 0.000 0.535 178 Q N 0.849 120.634 119.800 -0.026 0.000 2.217 178 Q HA -0.151 4.182 4.340 -0.012 0.000 0.209 178 Q C 0.956 176.884 176.000 -0.120 0.000 0.988 178 Q CA 1.582 57.341 55.803 -0.073 0.000 0.878 178 Q CB -0.511 28.167 28.738 -0.099 0.000 0.909 178 Q HN 0.591 nan 8.270 nan 0.000 0.424 179 N N 1.232 119.841 118.700 -0.150 0.000 2.575 179 N HA 0.224 4.957 4.740 -0.012 0.000 0.275 179 N C -0.418 175.132 175.510 0.067 0.000 1.202 179 N CA 0.281 53.267 53.050 -0.107 0.000 0.945 179 N CB 0.190 38.578 38.487 -0.166 0.000 1.247 179 N HN 0.478 nan 8.380 nan 0.000 0.510 180 M N -1.602 118.040 119.600 0.070 0.000 2.569 180 M HA 0.450 4.923 4.480 -0.012 0.000 0.287 180 M C -1.858 174.495 176.300 0.089 0.000 1.130 180 M CA -1.111 54.221 55.300 0.052 0.000 0.885 180 M CB 1.536 34.197 32.600 0.102 0.000 1.759 180 M HN -0.124 nan 8.290 nan 0.000 0.515 181 F N -0.429 119.530 119.950 0.015 0.000 2.620 181 F HA 0.959 5.480 4.527 -0.010 0.000 0.320 181 F C -1.453 174.351 175.800 0.006 0.000 1.069 181 F CA -1.227 56.767 58.000 -0.010 0.000 0.953 181 F CB 1.131 40.111 39.000 -0.034 0.000 1.322 181 F HN 0.780 nan 8.300 nan 0.000 0.479 182 c N 2.162 120.962 118.600 0.334 0.000 2.370 182 c HA 0.964 5.527 4.570 -0.012 0.000 0.354 182 c C 0.029 174.350 174.090 0.384 0.000 1.218 182 c CA 0.163 56.606 56.329 0.189 0.000 2.154 182 c CB 0.221 42.707 42.510 -0.040 0.000 2.391 182 c HN 1.098 nan 8.230 nan 0.000 0.540 183 A N 2.253 125.292 122.820 0.365 0.000 2.555 183 A HA 0.873 5.186 4.320 -0.012 0.000 0.297 183 A C -0.223 177.576 177.584 0.357 0.000 1.060 183 A CA 0.416 52.688 52.037 0.392 0.000 0.710 183 A CB 0.826 20.150 19.000 0.541 0.000 1.282 183 A HN 2.103 nan 8.150 nan 0.000 0.399 184 G N 0.217 109.165 108.800 0.248 0.000 2.217 184 G HA2 0.388 4.340 3.960 -0.012 0.000 0.126 184 G HA3 0.388 4.340 3.960 -0.012 0.000 0.126 184 G C 1.125 176.176 174.900 0.252 0.000 1.293 184 G CA 0.857 46.102 45.100 0.242 0.000 1.219 184 G HN 2.179 nan 8.290 nan 0.000 0.477 185 T N -0.386 114.153 114.554 -0.025 0.000 2.812 185 T HA -0.286 4.057 4.350 -0.012 0.000 0.261 185 T C 1.247 175.947 174.700 -0.001 0.000 1.031 185 T CA 2.387 64.474 62.100 -0.022 0.000 1.158 185 T CB -0.506 68.357 68.868 -0.008 0.000 0.836 185 T HN 0.712 nan 8.240 nan 0.000 0.488 186 K N 1.764 122.175 120.400 0.018 0.000 2.511 186 K HA -0.051 4.261 4.320 -0.012 0.000 0.280 186 K C 0.313 176.927 176.600 0.024 0.000 1.008 186 K CA 0.043 56.345 56.287 0.025 0.000 1.050 186 K CB 0.275 32.796 32.500 0.036 0.000 0.889 186 K HN 0.274 nan 8.250 nan 0.000 0.484 187 Q N 3.960 123.775 119.800 0.025 0.000 3.107 187 Q HA 0.005 4.338 4.340 -0.012 0.000 0.268 187 Q C -0.945 175.077 176.000 0.036 0.000 1.382 187 Q CA 0.816 56.637 55.803 0.031 0.000 0.927 187 Q CB -0.140 28.619 28.738 0.036 0.000 1.755 187 Q HN 0.482 nan 8.270 nan 0.000 0.545 188 E N 0.879 121.102 120.200 0.039 0.000 2.294 188 E HA 0.358 4.701 4.350 -0.012 0.000 0.272 188 E C -1.139 175.495 176.600 0.056 0.000 0.896 188 E CA -0.366 56.061 56.400 0.045 0.000 0.802 188 E CB 1.695 31.421 29.700 0.044 0.000 1.267 188 E HN 0.116 nan 8.360 nan 0.000 0.406 189 D N 0.542 120.974 120.400 0.053 0.000 2.779 189 D HA 0.566 5.199 4.640 -0.012 0.000 0.331 189 D C -1.128 175.204 176.300 0.053 0.000 1.331 189 D CA -0.313 53.720 54.000 0.056 0.000 0.866 189 D CB 1.849 42.661 40.800 0.020 0.000 1.409 189 D HN 0.411 nan 8.370 nan 0.000 0.486 190 A N -0.462 122.381 122.820 0.039 0.000 2.450 190 A HA 0.830 5.143 4.320 -0.012 0.000 0.281 190 A C -0.133 177.459 177.584 0.013 0.000 1.372 190 A CA -0.025 52.036 52.037 0.040 0.000 0.886 190 A CB 0.659 19.680 19.000 0.035 0.000 1.462 190 A HN 0.686 nan 8.150 nan 0.000 0.514 191 c N -3.016 115.598 118.600 0.023 0.000 3.167 191 c HA 0.384 4.947 4.570 -0.012 0.000 0.348 191 c C -0.672 173.448 174.090 0.049 0.000 1.394 191 c CA -0.523 55.818 56.329 0.020 0.000 1.204 191 c CB 0.297 42.818 42.510 0.018 0.000 1.467 191 c HN 1.142 nan 8.230 nan 0.000 0.446 192 Q N 0.772 120.603 119.800 0.052 0.000 2.431 192 Q HA 0.307 4.640 4.340 -0.012 0.000 0.349 192 Q C 1.224 177.283 176.000 0.098 0.000 1.119 192 Q CA 2.209 58.060 55.803 0.080 0.000 1.065 192 Q CB 0.072 28.851 28.738 0.067 0.000 1.149 192 Q HN 2.135 nan 8.270 nan 0.000 0.403 193 G N 3.711 112.584 108.800 0.122 0.000 2.225 193 G HA2 -0.240 3.713 3.960 -0.012 0.000 0.254 193 G HA3 -0.240 3.713 3.960 -0.012 0.000 0.254 193 G C 0.305 175.278 174.900 0.122 0.000 0.988 193 G CA 0.316 45.493 45.100 0.129 0.000 0.625 193 G HN 0.768 nan 8.290 nan 0.000 0.527 194 D N 0.924 121.392 120.400 0.113 0.000 2.360 194 D HA 0.221 4.854 4.640 -0.012 0.000 0.210 194 D C 1.371 177.742 176.300 0.118 0.000 1.047 194 D CA 0.654 54.719 54.000 0.108 0.000 0.854 194 D CB 0.199 41.053 40.800 0.091 0.000 0.936 194 D HN 0.400 nan 8.370 nan 0.000 0.514 195 S N -0.451 115.329 115.700 0.132 0.000 2.558 195 S HA 0.293 4.756 4.470 -0.012 0.000 0.287 195 S C 1.688 176.352 174.600 0.108 0.000 1.321 195 S CA 0.649 58.945 58.200 0.161 0.000 1.048 195 S CB 0.989 64.305 63.200 0.192 0.000 0.844 195 S HN 0.442 nan 8.310 nan 0.000 0.512 196 G N 1.739 110.615 108.800 0.127 0.000 2.377 196 G HA2 -0.253 3.699 3.960 -0.012 0.000 0.250 196 G HA3 -0.253 3.699 3.960 -0.012 0.000 0.250 196 G C 0.567 175.546 174.900 0.131 0.000 1.039 196 G CA 0.231 45.391 45.100 0.100 0.000 0.625 196 G HN 1.271 nan 8.290 nan 0.000 0.526 197 G N 1.929 110.813 108.800 0.140 0.000 2.568 197 G HA2 0.387 4.340 3.960 -0.012 0.000 0.231 197 G HA3 0.387 4.340 3.960 -0.012 0.000 0.231 197 G C -1.343 173.679 174.900 0.203 0.000 1.261 197 G CA 0.417 45.612 45.100 0.158 0.000 0.855 197 G HN 0.519 nan 8.290 nan 0.000 0.576 198 P HA 0.064 nan 4.420 nan 0.000 0.276 198 P C -0.723 176.716 177.300 0.232 0.000 1.230 198 P CA 0.119 63.357 63.100 0.229 0.000 0.776 198 P CB 0.994 32.865 31.700 0.286 0.000 0.888 199 H N 3.656 122.791 119.070 0.108 0.000 2.866 199 H HA 0.339 4.889 4.556 -0.011 0.000 0.287 199 H C -0.933 174.418 175.328 0.039 0.000 1.106 199 H CA -0.596 55.470 56.048 0.031 0.000 1.396 199 H CB 0.697 30.410 29.762 -0.082 0.000 1.469 199 H HN 0.135 nan 8.280 nan 0.000 0.500 200 V N 2.657 122.557 119.914 -0.024 0.000 2.834 200 V HA 0.677 4.790 4.120 -0.012 0.000 0.313 200 V C 0.173 176.282 176.094 0.025 0.000 1.060 200 V CA -0.696 61.603 62.300 -0.002 0.000 0.989 200 V CB 1.715 33.420 31.823 -0.196 0.000 1.041 200 V HN 0.630 nan 8.190 nan 0.000 0.459 201 T N 2.732 117.364 114.554 0.129 0.000 2.824 201 T HA 0.483 4.826 4.350 -0.012 0.000 0.282 201 T C -0.323 174.444 174.700 0.112 0.000 0.993 201 T CA -0.471 61.697 62.100 0.113 0.000 0.967 201 T CB 1.373 70.346 68.868 0.175 0.000 0.960 201 T HN 0.894 nan 8.240 nan 0.000 0.441 202 R N 2.534 123.000 120.500 -0.057 0.000 2.410 202 R HA 0.577 4.910 4.340 -0.012 0.000 0.288 202 R C -1.540 174.781 176.300 0.035 0.000 1.051 202 R CA -0.436 55.467 56.100 -0.329 0.000 1.021 202 R CB 0.488 30.413 30.300 -0.625 0.000 1.032 202 R HN 0.592 nan 8.270 nan 0.000 0.481 203 F N 4.182 124.090 119.950 -0.071 0.000 2.915 203 F HA 0.223 4.743 4.527 -0.012 0.000 0.350 203 F C -0.633 175.221 175.800 0.089 0.000 1.248 203 F CA -0.582 57.470 58.000 0.086 0.000 1.084 203 F CB 0.929 40.105 39.000 0.293 0.000 1.391 203 F HN 0.762 nan 8.300 nan 0.000 0.548 204 K N 4.863 124.954 120.400 -0.515 0.000 3.071 204 K HA -0.234 4.079 4.320 -0.012 0.000 0.265 204 K C -0.352 176.165 176.600 -0.138 0.000 1.060 204 K CA 1.223 57.296 56.287 -0.357 0.000 0.767 204 K CB -0.938 31.343 32.500 -0.364 0.000 1.241 204 K HN 0.911 nan 8.250 nan 0.000 0.486 205 D N -1.812 118.499 120.400 -0.148 0.000 3.091 205 D HA -0.117 4.516 4.640 -0.012 0.000 0.216 205 D C -0.640 175.633 176.300 -0.045 0.000 1.129 205 D CA 1.809 55.754 54.000 -0.090 0.000 0.913 205 D CB -0.902 39.886 40.800 -0.021 0.000 1.101 205 D HN 0.384 nan 8.370 nan 0.000 0.426 206 T N 0.430 114.922 114.554 -0.104 0.000 2.921 206 T HA 0.468 4.811 4.350 -0.012 0.000 0.297 206 T C -0.580 173.952 174.700 -0.281 0.000 1.013 206 T CA -0.503 61.543 62.100 -0.090 0.000 0.990 206 T CB 1.348 70.176 68.868 -0.067 0.000 1.023 206 T HN -0.113 nan 8.240 nan 0.000 0.447 207 Y N 1.842 121.880 120.300 -0.437 0.000 2.334 207 Y HA 0.692 5.235 4.550 -0.012 0.000 0.328 207 Y C -0.275 175.122 175.900 -0.840 0.000 1.130 207 Y CA -1.334 56.447 58.100 -0.532 0.000 1.163 207 Y CB 0.757 38.797 38.460 -0.700 0.000 1.207 207 Y HN 0.516 nan 8.280 nan 0.000 0.471 208 F N 0.500 120.436 119.950 -0.022 0.000 2.532 208 F HA 0.536 5.056 4.527 -0.012 0.000 0.321 208 F C -0.500 175.292 175.800 -0.014 0.000 1.089 208 F CA -1.457 56.539 58.000 -0.006 0.000 0.926 208 F CB 1.361 40.427 39.000 0.111 0.000 1.168 208 F HN 0.062 nan 8.300 nan 0.000 0.459 209 V N 1.683 121.690 119.914 0.156 0.000 2.529 209 V HA 0.193 4.306 4.120 -0.012 0.000 0.292 209 V C 0.610 176.843 176.094 0.233 0.000 1.028 209 V CA 0.583 62.972 62.300 0.148 0.000 1.074 209 V CB 0.419 32.327 31.823 0.142 0.000 0.958 209 V HN 1.034 nan 8.190 nan 0.000 0.481 210 T N 0.014 114.736 114.554 0.280 0.000 3.130 210 T HA 0.471 4.814 4.350 -0.012 0.000 0.288 210 T C 0.423 175.333 174.700 0.349 0.000 0.936 210 T CA 0.376 62.648 62.100 0.288 0.000 0.897 210 T CB 0.546 69.574 68.868 0.268 0.000 1.178 210 T HN 1.160 nan 8.240 nan 0.000 0.543 211 G N 0.818 109.798 108.800 0.300 0.000 2.733 211 G HA2 0.579 4.532 3.960 -0.012 0.000 0.297 211 G HA3 0.579 4.532 3.960 -0.012 0.000 0.297 211 G C -1.775 173.244 174.900 0.199 0.000 1.452 211 G CA -0.890 44.303 45.100 0.155 0.000 0.940 211 G HN 0.339 nan 8.290 nan 0.000 0.547 212 I N 1.936 122.607 120.570 0.168 0.000 2.354 212 I HA 0.197 4.360 4.170 -0.012 0.000 0.286 212 I C 0.544 176.794 176.117 0.221 0.000 1.007 212 I CA -0.996 60.423 61.300 0.199 0.000 1.167 212 I CB 1.917 39.999 38.000 0.138 0.000 1.320 212 I HN 0.180 nan 8.210 nan 0.000 0.458 213 V N 6.047 126.145 119.914 0.307 0.000 2.725 213 V HA -0.159 3.954 4.120 -0.012 0.000 0.283 213 V C 1.106 177.239 176.094 0.066 0.000 0.977 213 V CA 0.910 63.301 62.300 0.152 0.000 1.184 213 V CB -0.055 31.870 31.823 0.169 0.000 0.863 213 V HN 0.957 nan 8.190 nan 0.000 0.459 214 S N 6.032 121.673 115.700 -0.098 0.000 2.566 214 S HA 0.347 4.810 4.470 -0.012 0.000 0.166 214 S C 0.192 174.790 174.600 -0.004 0.000 0.811 214 S CA 0.148 58.382 58.200 0.057 0.000 0.940 214 S CB 0.406 63.654 63.200 0.079 0.000 0.768 214 S HN 0.860 nan 8.310 nan 0.000 0.534 215 W N 0.069 121.124 121.300 -0.409 0.000 3.060 215 W HA 0.737 5.394 4.660 -0.004 0.000 0.346 215 W C -0.403 175.873 176.519 -0.405 0.000 1.194 215 W CA -0.729 56.295 57.345 -0.534 0.000 1.105 215 W CB 0.403 29.248 29.460 -1.024 0.000 1.487 215 W HN 0.673 nan 8.180 nan 0.000 0.592 216 G N 0.134 108.840 108.800 -0.156 0.000 2.579 216 G HA2 0.369 4.322 3.960 -0.012 0.000 0.292 216 G HA3 0.369 4.322 3.960 -0.012 0.000 0.292 216 G C -2.116 172.780 174.900 -0.006 0.000 1.484 216 G CA -0.941 44.031 45.100 -0.214 0.000 0.813 216 G HN 0.412 nan 8.290 nan 0.000 0.515 217 E N 0.657 120.868 120.200 0.018 0.000 2.014 217 E HA 0.492 4.835 4.350 -0.012 0.000 0.275 217 E C 0.747 177.352 176.600 0.009 0.000 0.997 217 E CA 0.455 56.895 56.400 0.066 0.000 0.804 217 E CB 1.236 31.021 29.700 0.142 0.000 1.090 217 E HN 1.461 nan 8.360 nan 0.000 0.401 221 A N 2.182 124.985 122.820 -0.029 0.000 3.031 221 A HA -0.190 4.123 4.320 -0.012 0.000 0.244 221 A C 1.183 178.749 177.584 -0.031 0.000 1.341 221 A CA 1.567 53.594 52.037 -0.017 0.000 0.943 221 A CB -1.485 17.521 19.000 0.010 0.000 1.122 221 A HN 0.867 nan 8.150 nan 0.000 0.760 222 R N -0.611 119.861 120.500 -0.048 0.000 0.604 222 R HA 0.264 4.596 4.340 -0.012 0.000 0.044 222 R C 2.015 178.266 176.300 -0.083 0.000 0.427 222 R CA 0.744 56.813 56.100 -0.051 0.000 2.173 222 R CB -0.630 29.642 30.300 -0.047 0.000 0.474 222 R HN 1.532 nan 8.270 nan 0.000 0.809 223 G N 0.881 109.569 108.800 -0.187 0.000 2.374 223 G HA2 -0.329 3.624 3.960 -0.012 0.000 0.322 223 G HA3 -0.329 3.624 3.960 -0.012 0.000 0.322 223 G C -0.024 174.676 174.900 -0.332 0.000 0.986 223 G CA 1.403 46.366 45.100 -0.228 0.000 0.712 223 G HN 0.183 nan 8.290 nan 0.000 0.525 224 K N -1.202 118.969 120.400 -0.381 0.000 2.318 224 K HA 0.719 5.032 4.320 -0.012 0.000 0.249 224 K C -0.546 175.776 176.600 -0.464 0.000 0.942 224 K CA -0.857 55.229 56.287 -0.336 0.000 0.808 224 K CB 1.104 33.519 32.500 -0.141 0.000 1.189 224 K HN 0.085 nan 8.250 nan 0.000 0.428 225 Y N -0.853 119.415 120.300 -0.054 0.000 2.699 225 Y HA 0.676 5.218 4.550 -0.012 0.000 0.326 225 Y C 0.860 176.659 175.900 -0.168 0.000 1.141 225 Y CA -1.069 56.989 58.100 -0.070 0.000 1.246 225 Y CB 1.398 39.833 38.460 -0.042 0.000 1.426 225 Y HN 0.597 nan 8.280 nan 0.000 0.559 226 G N 1.211 110.043 108.800 0.054 0.000 2.417 226 G HA2 0.575 4.528 3.960 -0.012 0.000 0.320 226 G HA3 0.575 4.528 3.960 -0.012 0.000 0.320 226 G C -1.299 173.330 174.900 -0.450 0.000 1.204 226 G CA -0.456 44.498 45.100 -0.245 0.000 0.923 226 G HN 0.288 nan 8.290 nan 0.000 0.466 227 I N 2.494 122.553 120.570 -0.852 0.000 2.321 227 I HA 0.372 4.535 4.170 -0.012 0.000 0.291 227 I C -0.657 174.878 176.117 -0.970 0.000 0.998 227 I CA -1.217 59.512 61.300 -0.952 0.000 1.227 227 I CB 0.440 37.427 38.000 -1.688 0.000 1.368 227 I HN 0.354 nan 8.210 nan 0.000 0.466 228 Y N 3.058 122.906 120.300 -0.752 0.000 2.602 228 Y HA 0.431 4.975 4.550 -0.011 0.000 0.330 228 Y C 0.975 176.501 175.900 -0.623 0.000 1.114 228 Y CA -0.975 56.706 58.100 -0.699 0.000 1.182 228 Y CB 1.012 38.888 38.460 -0.973 0.000 1.305 228 Y HN 0.364 nan 8.280 nan 0.000 0.502 229 T N 1.776 116.244 114.554 -0.142 0.000 2.794 229 T HA 0.099 4.442 4.350 -0.012 0.000 0.296 229 T C 0.048 174.786 174.700 0.064 0.000 0.949 229 T CA -0.737 61.360 62.100 -0.005 0.000 1.101 229 T CB 0.126 69.021 68.868 0.045 0.000 0.905 229 T HN 0.356 nan 8.240 nan 0.000 0.516 230 K N 4.453 124.969 120.400 0.193 0.000 2.021 230 K HA 0.089 4.402 4.320 -0.012 0.000 0.238 230 K C 1.179 177.978 176.600 0.332 0.000 1.149 230 K CA -0.266 56.225 56.287 0.340 0.000 1.105 230 K CB -0.369 32.273 32.500 0.235 0.000 1.246 230 K HN 0.404 nan 8.250 nan 0.000 0.307 231 V N 2.516 122.630 119.914 0.334 0.000 2.324 231 V HA -0.350 3.763 4.120 -0.012 0.000 0.250 231 V C 2.271 178.515 176.094 0.250 0.000 1.060 231 V CA 2.491 64.988 62.300 0.328 0.000 1.042 231 V CB -0.968 31.017 31.823 0.269 0.000 0.650 231 V HN 0.891 nan 8.190 nan 0.000 0.450 232 T N -0.448 114.199 114.554 0.156 0.000 2.760 232 T HA -0.295 4.048 4.350 -0.012 0.000 0.269 232 T C 1.869 176.577 174.700 0.013 0.000 1.047 232 T CA 1.754 63.895 62.100 0.069 0.000 1.139 232 T CB -0.629 68.236 68.868 -0.006 0.000 0.855 232 T HN 0.578 nan 8.240 nan 0.000 0.471 233 A N 1.398 124.170 122.820 -0.080 0.000 1.872 233 A HA 0.235 4.548 4.320 -0.012 0.000 0.214 233 A C 1.628 179.030 177.584 -0.303 0.000 1.187 233 A CA 0.783 52.636 52.037 -0.307 0.000 0.614 233 A CB -0.847 17.770 19.000 -0.638 0.000 0.826 233 A HN 0.549 nan 8.150 nan 0.000 0.442 234 F N -0.153 119.856 119.950 0.099 0.000 2.676 234 F HA 0.213 4.732 4.527 -0.012 0.000 0.300 234 F C 1.311 177.281 175.800 0.282 0.000 1.160 234 F CA -0.342 57.773 58.000 0.192 0.000 1.401 234 F CB -0.350 38.717 39.000 0.110 0.000 1.037 234 F HN 0.052 nan 8.300 nan 0.000 0.522 235 L N 0.401 121.802 121.223 0.296 0.000 2.093 235 L HA -0.157 4.176 4.340 -0.012 0.000 0.208 235 L C 2.254 179.261 176.870 0.228 0.000 1.085 235 L CA 1.689 56.675 54.840 0.243 0.000 0.755 235 L CB -0.636 41.514 42.059 0.152 0.000 0.904 235 L HN 0.089 nan 8.230 nan 0.000 0.435 236 K N -2.295 118.237 120.400 0.220 0.000 2.155 236 K HA -0.220 4.092 4.320 -0.012 0.000 0.203 236 K C 2.018 178.755 176.600 0.228 0.000 1.052 236 K CA 1.366 57.760 56.287 0.179 0.000 0.948 236 K CB -0.284 32.309 32.500 0.154 0.000 0.728 236 K HN 0.319 nan 8.250 nan 0.000 0.448 237 W N 1.556 122.947 121.300 0.151 0.000 2.381 237 W HA -0.082 4.571 4.660 -0.012 0.000 0.301 237 W C 1.437 178.018 176.519 0.103 0.000 1.205 237 W CA 1.153 58.593 57.345 0.158 0.000 1.285 237 W CB -0.022 29.625 29.460 0.311 0.000 1.133 237 W HN -0.109 nan 8.180 nan 0.000 0.521 238 I N 0.502 121.328 120.570 0.427 0.000 2.614 238 I HA -0.249 3.914 4.170 -0.012 0.000 0.258 238 I C 1.662 177.753 176.117 -0.044 0.000 1.189 238 I CA 1.490 62.911 61.300 0.203 0.000 1.462 238 I CB -0.544 37.639 38.000 0.304 0.000 1.092 238 I HN -0.038 nan 8.210 nan 0.000 0.442 239 D N 1.190 121.583 120.400 -0.011 0.000 2.087 239 D HA -0.141 4.492 4.640 -0.012 0.000 0.201 239 D C 2.118 178.327 176.300 -0.151 0.000 0.980 239 D CA 1.052 55.017 54.000 -0.059 0.000 0.849 239 D CB -0.060 40.740 40.800 -0.000 0.000 1.001 239 D HN 0.251 nan 8.370 nan 0.000 0.452 240 R N 0.263 120.668 120.500 -0.158 0.000 2.357 240 R HA 0.088 4.421 4.340 -0.012 0.000 0.202 240 R C 1.467 177.570 176.300 -0.327 0.000 1.047 240 R CA 0.630 56.612 56.100 -0.196 0.000 1.034 240 R CB -0.169 30.042 30.300 -0.149 0.000 0.875 240 R HN -0.013 nan 8.270 nan 0.000 0.473 241 S N 0.107 115.532 115.700 -0.458 0.000 2.502 241 S HA 0.222 4.685 4.470 -0.012 0.000 0.215 241 S C 1.300 175.571 174.600 -0.547 0.000 1.009 241 S CA -0.361 57.482 58.200 -0.594 0.000 0.908 241 S CB 0.183 62.808 63.200 -0.958 0.000 0.801 241 S HN 0.319 nan 8.310 nan 0.000 0.505 242 M N 1.309 120.562 119.600 -0.579 0.000 2.631 242 M HA 0.257 4.730 4.480 -0.012 0.000 0.241 242 M C -0.025 176.092 176.300 -0.305 0.000 1.255 242 M CA 0.354 55.075 55.300 -0.966 0.000 0.983 242 M CB -0.037 32.146 32.600 -0.695 0.000 1.580 242 M HN 0.156 nan 8.290 nan 0.000 0.464 243 K N -0.542 119.762 120.400 -0.159 0.000 2.614 243 K HA 0.185 4.498 4.320 -0.012 0.000 0.190 243 K C -0.512 176.067 176.600 -0.035 0.000 1.255 243 K CA -0.128 56.144 56.287 -0.025 0.000 1.099 243 K CB 0.946 33.413 32.500 -0.055 0.000 1.023 243 K HN 0.085 nan 8.250 nan 0.000 0.576 244 T N 2.007 116.527 114.554 -0.057 0.000 0.546 244 T HA -0.210 4.133 4.350 -0.012 0.000 0.773 244 T C -0.549 174.082 174.700 -0.114 0.000 0.992 244 T CA 0.948 63.012 62.100 -0.060 0.000 4.073 244 T CB -0.234 68.638 68.868 0.006 0.000 2.301 244 T HN 0.622 nan 8.240 nan 0.000 0.397 245 R N 0.000 120.401 120.500 -0.165 0.000 2.786 245 R HA 0.000 4.333 4.340 -0.012 0.000 0.208 245 R CA 0.000 56.004 56.100 -0.160 0.000 0.921 245 R CB 0.000 30.184 30.300 -0.193 0.000 0.687 245 R HN 0.000 nan 8.270 nan 0.000 0.535