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 3dks_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PHCYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEE 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.254 177.584 -0.550 0.000 1.274 1 A CA 0.000 51.817 52.037 -0.367 0.000 0.836 1 A CB 0.000 18.679 19.000 -0.535 0.000 0.831 2 Q N 0.476 119.985 119.800 -0.484 0.000 2.296 2 Q HA 0.577 4.918 4.340 0.003 0.000 0.262 2 Q C -1.889 173.747 176.000 -0.607 0.000 0.981 2 Q CA 0.757 56.323 55.803 -0.394 0.000 0.905 2 Q CB 0.049 28.655 28.738 -0.219 0.000 1.186 2 Q HN 0.481 nan 8.270 nan 0.000 0.399 3 Y N 1.887 122.023 120.300 -0.273 0.000 2.328 3 Y HA 0.576 5.127 4.550 0.001 0.000 0.337 3 Y C 0.354 176.191 175.900 -0.104 0.000 0.966 3 Y CA -0.259 57.677 58.100 -0.274 0.000 1.136 3 Y CB 1.445 39.461 38.460 -0.740 0.000 1.170 3 Y HN 0.641 nan 8.280 nan 0.000 0.470 4 E N 1.529 121.748 120.200 0.032 0.000 2.187 4 E HA 0.367 4.718 4.350 0.003 0.000 0.268 4 E C -1.303 175.083 176.600 -0.357 0.000 0.896 4 E CA -1.191 55.167 56.400 -0.071 0.000 0.766 4 E CB 1.349 30.995 29.700 -0.089 0.000 1.142 4 E HN 0.642 nan 8.360 nan 0.000 0.408 5 D N 0.935 121.088 120.400 -0.410 0.000 2.434 5 D HA 0.389 5.030 4.640 0.003 0.000 0.252 5 D C 1.379 177.445 176.300 -0.390 0.000 1.185 5 D CA 2.162 55.738 54.000 -0.705 0.000 0.886 5 D CB 0.363 41.050 40.800 -0.187 0.000 1.148 5 D HN 1.000 nan 8.370 nan 0.000 0.483 6 G N 2.073 110.628 108.800 -0.409 0.000 2.279 6 G HA2 -0.299 3.662 3.960 0.003 0.000 0.223 6 G HA3 -0.299 3.662 3.960 0.003 0.000 0.223 6 G C 1.105 175.911 174.900 -0.157 0.000 1.015 6 G CA 0.946 45.932 45.100 -0.190 0.000 0.621 6 G HN 0.876 nan 8.290 nan 0.000 0.506 7 K N -0.282 119.996 120.400 -0.204 0.000 2.165 7 K HA 0.443 4.765 4.320 0.003 0.000 0.213 7 K C 2.115 178.674 176.600 -0.068 0.000 1.036 7 K CA 1.769 57.990 56.287 -0.109 0.000 0.981 7 K CB -1.028 31.416 32.500 -0.092 0.000 1.059 7 K HN 0.397 nan 8.250 nan 0.000 0.457 8 Q N -0.530 119.251 119.800 -0.032 0.000 2.369 8 Q HA 0.127 4.468 4.340 0.003 0.000 0.206 8 Q C 0.019 176.099 176.000 0.133 0.000 0.963 8 Q CA 1.221 57.075 55.803 0.084 0.000 0.894 8 Q CB -0.160 28.703 28.738 0.209 0.000 0.965 8 Q HN 0.780 nan 8.270 nan 0.000 0.475 9 Y N -3.795 116.508 120.300 0.004 0.000 2.670 9 Y HA 0.695 5.248 4.550 0.005 0.000 0.334 9 Y C -0.735 175.193 175.900 0.046 0.000 1.185 9 Y CA -1.456 56.644 58.100 -0.000 0.000 1.053 9 Y CB 0.765 39.203 38.460 -0.037 0.000 1.298 9 Y HN -0.157 nan 8.280 nan 0.000 0.459 10 T N -1.446 113.235 114.554 0.213 0.000 2.916 10 T HA 0.693 5.044 4.350 0.003 0.000 0.292 10 T C -0.969 173.972 174.700 0.403 0.000 1.055 10 T CA -0.885 61.316 62.100 0.168 0.000 1.009 10 T CB 1.615 70.548 68.868 0.108 0.000 1.118 10 T HN 0.739 nan 8.240 nan 0.000 0.497 11 T N 3.026 117.781 114.554 0.334 0.000 2.756 11 T HA 0.445 4.797 4.350 0.003 0.000 0.290 11 T C 0.343 175.157 174.700 0.190 0.000 0.985 11 T CA -0.723 61.596 62.100 0.364 0.000 0.955 11 T CB 0.316 69.409 68.868 0.374 0.000 0.930 11 T HN 0.516 nan 8.240 nan 0.000 0.451 12 L N 3.557 124.868 121.223 0.146 0.000 2.540 12 L HA 0.077 4.418 4.340 0.003 0.000 0.276 12 L C 1.720 178.629 176.870 0.065 0.000 1.212 12 L CA -0.151 54.757 54.840 0.113 0.000 0.893 12 L CB 0.445 42.568 42.059 0.107 0.000 1.138 12 L HN 0.706 nan 8.230 nan 0.000 0.491 13 E N 2.408 122.646 120.200 0.064 0.000 2.208 13 E HA -0.059 4.292 4.350 0.003 0.000 0.193 13 E C 0.125 176.741 176.600 0.027 0.000 0.988 13 E CA 1.076 57.502 56.400 0.043 0.000 0.828 13 E CB 0.157 29.882 29.700 0.041 0.000 0.763 13 E HN 0.511 nan 8.360 nan 0.000 0.478 14 K N 2.024 122.441 120.400 0.028 0.000 2.499 14 K HA 0.242 4.564 4.320 0.003 0.000 0.215 14 K C -2.458 174.146 176.600 0.006 0.000 1.041 14 K CA -1.553 54.742 56.287 0.014 0.000 1.031 14 K CB 1.465 33.972 32.500 0.013 0.000 1.479 14 K HN -0.033 nan 8.250 nan 0.000 0.518 15 P HA 0.022 nan 4.420 nan 0.000 0.270 15 P C -0.337 176.950 177.300 -0.022 0.000 1.223 15 P CA -0.339 62.745 63.100 -0.027 0.000 0.785 15 P CB 0.889 32.554 31.700 -0.058 0.000 0.923 16 V N 1.018 120.918 119.914 -0.024 0.000 2.417 16 V HA 0.524 4.646 4.120 0.003 0.000 0.291 16 V C 0.501 176.586 176.094 -0.015 0.000 1.024 16 V CA -0.859 61.431 62.300 -0.018 0.000 0.861 16 V CB 1.184 32.995 31.823 -0.020 0.000 0.985 16 V HN 0.766 nan 8.190 nan 0.000 0.436 17 A N 3.287 126.101 122.820 -0.010 0.000 2.327 17 A HA 0.674 4.995 4.320 0.003 0.000 0.283 17 A C 1.261 178.847 177.584 0.003 0.000 1.127 17 A CA 0.376 52.409 52.037 -0.007 0.000 0.810 17 A CB 0.417 19.413 19.000 -0.007 0.000 1.066 17 A HN 2.142 nan 8.150 nan 0.000 0.492 18 G N 0.204 109.006 108.800 0.004 0.000 2.159 18 G HA2 0.144 4.106 3.960 0.003 0.000 0.256 18 G HA3 0.144 4.106 3.960 0.003 0.000 0.256 18 G C 0.585 175.500 174.900 0.024 0.000 0.977 18 G CA 0.464 45.572 45.100 0.013 0.000 0.652 18 G HN 2.091 nan 8.290 nan 0.000 0.531 19 A N 0.350 123.182 122.820 0.021 0.000 2.386 19 A HA 0.688 5.010 4.320 0.003 0.000 0.248 19 A C -1.008 176.588 177.584 0.019 0.000 1.082 19 A CA -0.583 51.472 52.037 0.030 0.000 0.789 19 A CB 0.070 19.083 19.000 0.022 0.000 1.025 19 A HN 0.231 nan 8.150 nan 0.000 0.490 20 P HA 0.064 nan 4.420 nan 0.000 0.266 20 P C 0.481 177.774 177.300 -0.011 0.000 1.193 20 P CA 0.029 63.116 63.100 -0.022 0.000 0.770 20 P CB 0.396 32.036 31.700 -0.100 0.000 0.836 21 Q N 0.207 120.000 119.800 -0.012 0.000 2.077 21 Q HA -0.086 4.256 4.340 0.003 0.000 0.206 21 Q C 0.016 176.020 176.000 0.007 0.000 0.989 21 Q CA 1.142 56.943 55.803 -0.004 0.000 0.853 21 Q CB -0.093 28.638 28.738 -0.012 0.000 0.907 21 Q HN 0.237 nan 8.270 nan 0.000 0.418 22 V N 1.156 121.066 119.914 -0.006 0.000 2.447 22 V HA 0.282 4.404 4.120 0.003 0.000 0.292 22 V C -1.345 174.733 176.094 -0.026 0.000 1.021 22 V CA -0.662 61.644 62.300 0.010 0.000 0.850 22 V CB 1.686 33.512 31.823 0.005 0.000 1.005 22 V HN 0.103 nan 8.190 nan 0.000 0.426 23 L N 4.604 125.833 121.223 0.010 0.000 2.319 23 L HA 0.666 5.007 4.340 0.003 0.000 0.281 23 L C -0.302 176.543 176.870 -0.041 0.000 1.005 23 L CA 0.066 54.831 54.840 -0.124 0.000 0.828 23 L CB 1.590 43.560 42.059 -0.148 0.000 1.227 23 L HN 0.789 nan 8.230 nan 0.000 0.415 24 E N 3.921 124.025 120.200 -0.161 0.000 2.179 24 E HA 0.495 4.846 4.350 0.003 0.000 0.275 24 E C -1.639 174.893 176.600 -0.114 0.000 0.945 24 E CA -0.585 55.817 56.400 0.004 0.000 0.792 24 E CB 1.046 30.780 29.700 0.058 0.000 1.125 24 E HN 0.512 nan 8.360 nan 0.000 0.397 25 F N 4.312 124.433 119.950 0.285 0.000 2.508 25 F HA 0.538 5.068 4.527 0.004 0.000 0.325 25 F C -0.341 175.597 175.800 0.229 0.000 1.090 25 F CA -0.668 57.486 58.000 0.258 0.000 0.945 25 F CB 1.219 40.369 39.000 0.250 0.000 1.156 25 F HN 0.430 nan 8.300 nan 0.000 0.463 26 F N -0.104 119.853 119.950 0.012 0.000 2.685 26 F HA 0.807 5.336 4.527 0.002 0.000 0.315 26 F C -1.162 174.364 175.800 -0.456 0.000 1.126 26 F CA -1.437 56.459 58.000 -0.174 0.000 0.950 26 F CB 1.492 40.362 39.000 -0.217 0.000 1.360 26 F HN 0.333 nan 8.300 nan 0.000 0.469 27 S N 0.596 115.978 115.700 -0.531 0.000 2.536 27 S HA 0.539 5.011 4.470 0.003 0.000 0.287 27 S C -0.274 174.194 174.600 -0.219 0.000 1.101 27 S CA -0.523 57.219 58.200 -0.762 0.000 0.950 27 S CB 0.758 63.753 63.200 -0.341 0.000 1.056 27 S HN 0.591 nan 8.310 nan 0.000 0.481 28 F N 2.491 122.399 119.950 -0.069 0.000 2.451 28 F HA 0.184 4.713 4.527 0.004 0.000 0.299 28 F C 1.178 176.944 175.800 -0.057 0.000 1.101 28 F CA 0.590 58.423 58.000 -0.278 0.000 1.436 28 F CB -0.264 38.464 39.000 -0.453 0.000 1.074 28 F HN 0.604 nan 8.300 nan 0.000 0.553 29 F N -1.330 118.791 119.950 0.284 0.000 2.512 29 F HA 0.068 4.597 4.527 0.002 0.000 0.296 29 F C 1.571 177.504 175.800 0.222 0.000 1.110 29 F CA -0.418 57.717 58.000 0.225 0.000 1.446 29 F CB -0.728 38.356 39.000 0.139 0.000 1.092 29 F HN -0.195 nan 8.300 nan 0.000 0.554 30 C N 4.519 124.060 119.300 0.402 0.000 2.482 30 C HA 0.210 4.672 4.460 0.003 0.000 0.378 30 C C -0.488 174.685 174.990 0.304 0.000 1.284 30 C CA -1.749 57.447 59.018 0.297 0.000 1.826 30 C CB 0.321 28.191 27.740 0.216 0.000 2.473 30 C HN 0.138 nan 8.230 nan 0.000 0.562 31 P HA -0.156 nan 4.420 nan 0.000 0.219 31 P C 1.248 178.664 177.300 0.192 0.000 1.150 31 P CA 1.625 64.824 63.100 0.165 0.000 0.814 31 P CB -0.192 31.564 31.700 0.092 0.000 0.787 32 H N -0.827 118.262 119.070 0.033 0.000 2.436 32 H HA -0.017 4.540 4.556 0.003 0.000 0.294 32 H C 1.690 176.942 175.328 -0.127 0.000 1.048 32 H CA 0.734 56.749 56.048 -0.055 0.000 1.353 32 H CB 0.139 29.820 29.762 -0.134 0.000 1.414 32 H HN 0.077 nan 8.280 nan 0.000 0.536 33 C N 0.585 119.851 119.300 -0.057 0.000 2.413 33 C HA -0.184 4.277 4.460 0.003 0.000 0.276 33 C C 2.557 177.431 174.990 -0.193 0.000 1.248 33 C CA 1.096 60.095 59.018 -0.031 0.000 1.742 33 C CB -1.462 26.441 27.740 0.272 0.000 2.017 33 C HN 0.658 nan 8.230 nan 0.000 0.481 34 Y N 1.786 121.867 120.300 -0.365 0.000 2.128 34 Y HA -0.283 4.268 4.550 0.002 0.000 0.284 34 Y C 2.671 178.293 175.900 -0.463 0.000 1.154 34 Y CA 2.402 60.038 58.100 -0.774 0.000 1.149 34 Y CB -0.652 37.612 38.460 -0.326 0.000 0.976 34 Y HN 0.330 nan 8.280 nan 0.000 0.505 35 Q N -0.338 119.459 119.800 -0.005 0.000 2.050 35 Q HA -0.187 4.155 4.340 0.003 0.000 0.202 35 Q C 1.986 177.933 176.000 -0.089 0.000 0.980 35 Q CA 2.232 58.033 55.803 -0.004 0.000 0.840 35 Q CB -0.804 27.997 28.738 0.104 0.000 0.898 35 Q HN 0.464 nan 8.270 nan 0.000 0.424 36 F N 0.477 120.193 119.950 -0.390 0.000 2.091 36 F HA -0.159 4.369 4.527 0.002 0.000 0.299 36 F C 2.359 177.932 175.800 -0.379 0.000 1.103 36 F CA 1.805 59.583 58.000 -0.369 0.000 1.228 36 F CB -0.716 38.079 39.000 -0.342 0.000 0.984 36 F HN 0.292 nan 8.300 nan 0.000 0.477 37 E N -0.131 119.903 120.200 -0.276 0.000 2.057 37 E HA -0.079 4.272 4.350 0.003 0.000 0.190 37 E C 1.981 178.294 176.600 -0.479 0.000 0.969 37 E CA 1.200 57.396 56.400 -0.340 0.000 0.812 37 E CB -0.182 29.324 29.700 -0.325 0.000 0.777 37 E HN 0.176 nan 8.360 nan 0.000 0.455 38 E N -0.247 119.530 120.200 -0.706 0.000 2.299 38 E HA 0.003 4.355 4.350 0.003 0.000 0.193 38 E C 1.882 178.097 176.600 -0.641 0.000 0.998 38 E CA 0.642 56.637 56.400 -0.675 0.000 0.851 38 E CB 0.593 29.654 29.700 -1.066 0.000 0.795 38 E HN 0.210 nan 8.360 nan 0.000 0.492 39 V N 0.396 119.951 119.914 -0.599 0.000 2.743 39 V HA 0.017 4.139 4.120 0.003 0.000 0.237 39 V C 2.185 177.989 176.094 -0.482 0.000 1.113 39 V CA 0.440 62.495 62.300 -0.409 0.000 1.141 39 V CB -0.129 31.601 31.823 -0.155 0.000 0.873 39 V HN 0.082 nan 8.190 nan 0.000 0.486 40 L N -0.846 120.134 121.223 -0.405 0.000 2.375 40 L HA 0.201 4.543 4.340 0.003 0.000 0.215 40 L C 0.632 177.364 176.870 -0.231 0.000 1.108 40 L CA 0.408 55.094 54.840 -0.258 0.000 0.830 40 L CB -0.373 41.562 42.059 -0.206 0.000 0.959 40 L HN 0.482 nan 8.230 nan 0.000 0.457 41 H N -0.733 118.235 119.070 -0.171 0.000 2.756 41 H HA -0.154 4.403 4.556 0.003 0.000 0.315 41 H C 1.400 176.608 175.328 -0.199 0.000 1.210 41 H CA 0.386 56.339 56.048 -0.159 0.000 1.150 41 H CB -1.407 28.288 29.762 -0.111 0.000 1.463 41 H HN 0.231 nan 8.280 nan 0.000 0.427 42 I N 0.053 120.472 120.570 -0.252 0.000 2.127 42 I HA -0.244 3.928 4.170 0.003 0.000 0.241 42 I C 2.295 178.287 176.117 -0.208 0.000 1.075 42 I CA 1.603 62.663 61.300 -0.400 0.000 1.334 42 I CB -0.805 36.677 38.000 -0.864 0.000 1.040 42 I HN 0.242 nan 8.210 nan 0.000 0.405 43 S N 0.814 116.438 115.700 -0.126 0.000 2.353 43 S HA -0.203 4.269 4.470 0.003 0.000 0.222 43 S C 1.598 176.180 174.600 -0.030 0.000 1.035 43 S CA 1.604 59.773 58.200 -0.052 0.000 1.025 43 S CB -0.358 62.820 63.200 -0.035 0.000 0.902 43 S HN 0.442 nan 8.310 nan 0.000 0.440 44 D N 1.482 121.869 120.400 -0.021 0.000 2.123 44 D HA -0.066 4.575 4.640 0.003 0.000 0.196 44 D C 1.767 178.051 176.300 -0.028 0.000 0.992 44 D CA 0.831 54.819 54.000 -0.020 0.000 0.833 44 D CB -0.572 40.211 40.800 -0.028 0.000 0.954 44 D HN 0.329 nan 8.370 nan 0.000 0.455 45 N N 0.332 119.011 118.700 -0.035 0.000 2.244 45 N HA -0.083 4.659 4.740 0.003 0.000 0.183 45 N C 1.969 177.463 175.510 -0.027 0.000 1.016 45 N CA 0.381 53.408 53.050 -0.037 0.000 0.866 45 N CB 0.190 38.646 38.487 -0.053 0.000 0.980 45 N HN 0.077 nan 8.380 nan 0.000 0.430 46 V N 1.706 121.607 119.914 -0.022 0.000 2.358 46 V HA -0.186 3.935 4.120 0.003 0.000 0.246 46 V C 2.496 178.588 176.094 -0.003 0.000 1.047 46 V CA 1.390 63.695 62.300 0.008 0.000 1.035 46 V CB -0.401 31.448 31.823 0.043 0.000 0.658 46 V HN 0.275 nan 8.190 nan 0.000 0.452 47 K N 0.253 120.648 120.400 -0.008 0.000 2.063 47 K HA -0.242 4.079 4.320 0.003 0.000 0.208 47 K C 2.218 178.811 176.600 -0.013 0.000 1.048 47 K CA 1.671 57.952 56.287 -0.009 0.000 0.928 47 K CB -0.134 32.360 32.500 -0.009 0.000 0.713 47 K HN 0.373 nan 8.250 nan 0.000 0.442 48 K N 0.317 120.708 120.400 -0.016 0.000 2.152 48 K HA -0.140 4.181 4.320 0.003 0.000 0.206 48 K C 1.693 178.285 176.600 -0.013 0.000 1.048 48 K CA 1.496 57.773 56.287 -0.016 0.000 0.933 48 K CB 0.068 32.556 32.500 -0.019 0.000 0.721 48 K HN 0.127 nan 8.250 nan 0.000 0.447 49 K N 0.164 120.556 120.400 -0.012 0.000 2.374 49 K HA 0.148 4.469 4.320 0.003 0.000 0.196 49 K C 0.091 176.682 176.600 -0.016 0.000 1.023 49 K CA -0.005 56.276 56.287 -0.011 0.000 1.103 49 K CB 0.356 32.852 32.500 -0.007 0.000 0.848 49 K HN 0.044 nan 8.250 nan 0.000 0.528 50 L N 2.749 123.962 121.223 -0.017 0.000 2.343 50 L HA 0.301 4.642 4.340 0.003 0.000 0.275 50 L C -2.080 174.779 176.870 -0.019 0.000 1.056 50 L CA -2.366 52.461 54.840 -0.022 0.000 0.804 50 L CB 0.533 42.579 42.059 -0.021 0.000 1.203 50 L HN -0.099 nan 8.230 nan 0.000 0.440 51 P HA -0.033 nan 4.420 nan 0.000 0.267 51 P C 0.151 177.441 177.300 -0.016 0.000 1.200 51 P CA -0.198 62.891 63.100 -0.018 0.000 0.772 51 P CB 0.509 32.197 31.700 -0.020 0.000 0.855 52 E N 2.163 122.355 120.200 -0.013 0.000 2.409 52 E HA -0.097 4.255 4.350 0.003 0.000 0.198 52 E C 1.552 178.145 176.600 -0.011 0.000 1.024 52 E CA 1.414 57.807 56.400 -0.011 0.000 0.861 52 E CB -1.111 28.584 29.700 -0.010 0.000 0.788 52 E HN 0.609 nan 8.360 nan 0.000 0.521 53 G N 1.065 109.857 108.800 -0.013 0.000 2.598 53 G HA2 -0.025 3.936 3.960 0.003 0.000 0.215 53 G HA3 -0.025 3.936 3.960 0.003 0.000 0.215 53 G C 0.626 175.518 174.900 -0.014 0.000 1.131 53 G CA 0.198 45.291 45.100 -0.012 0.000 0.785 53 G HN 0.156 nan 8.290 nan 0.000 0.539 54 V N 1.389 121.293 119.914 -0.017 0.000 2.334 54 V HA 0.545 4.666 4.120 0.003 0.000 0.267 54 V C 0.669 176.754 176.094 -0.016 0.000 1.040 54 V CA -0.565 61.724 62.300 -0.019 0.000 0.866 54 V CB 0.302 32.110 31.823 -0.025 0.000 1.019 54 V HN 0.441 nan 8.190 nan 0.000 0.468 55 K N 5.712 126.103 120.400 -0.014 0.000 2.270 55 K HA 0.699 5.021 4.320 0.003 0.000 0.276 55 K C -0.344 176.245 176.600 -0.019 0.000 1.023 55 K CA -0.300 55.979 56.287 -0.014 0.000 0.955 55 K CB 0.638 33.130 32.500 -0.012 0.000 0.975 55 K HN 0.721 nan 8.250 nan 0.000 0.471 56 M N 2.121 121.710 119.600 -0.017 0.000 2.268 56 M HA 0.351 4.833 4.480 0.003 0.000 0.344 56 M C -0.604 175.673 176.300 -0.038 0.000 1.106 56 M CA -0.635 54.651 55.300 -0.023 0.000 1.010 56 M CB 2.248 34.844 32.600 -0.007 0.000 1.649 56 M HN 0.696 nan 8.290 nan 0.000 0.443 57 T N 2.725 117.223 114.554 -0.093 0.000 2.863 57 T HA 0.488 4.840 4.350 0.003 0.000 0.285 57 T C -0.860 173.712 174.700 -0.214 0.000 1.009 57 T CA -0.851 61.145 62.100 -0.172 0.000 0.989 57 T CB 1.964 70.639 68.868 -0.321 0.000 1.004 57 T HN 0.538 nan 8.240 nan 0.000 0.455 58 K N 2.406 122.771 120.400 -0.058 0.000 2.471 58 K HA 0.528 4.850 4.320 0.003 0.000 0.252 58 K C -1.813 175.096 176.600 0.516 0.000 0.938 58 K CA -0.681 55.675 56.287 0.115 0.000 0.796 58 K CB 1.137 33.774 32.500 0.229 0.000 1.161 58 K HN 0.454 nan 8.250 nan 0.000 0.425 59 Y N 1.633 122.093 120.300 0.266 0.000 2.446 59 Y HA 0.291 4.842 4.550 0.002 0.000 0.345 59 Y C 0.271 176.257 175.900 0.144 0.000 0.984 59 Y CA -1.179 57.109 58.100 0.313 0.000 1.058 59 Y CB 1.221 39.736 38.460 0.092 0.000 1.220 59 Y HN 0.543 nan 8.280 nan 0.000 0.455 60 H N 2.176 121.253 119.070 0.012 0.000 2.505 60 H HA 0.567 5.125 4.556 0.004 0.000 0.351 60 H C -0.794 174.393 175.328 -0.235 0.000 1.151 60 H CA -0.370 55.306 56.048 -0.620 0.000 1.339 60 H CB 1.729 31.115 29.762 -0.626 0.000 1.483 60 H HN 0.565 nan 8.280 nan 0.000 0.558 61 V N 2.292 121.737 119.914 -0.782 0.000 2.732 61 V HA 0.253 4.374 4.120 0.003 0.000 0.310 61 V C 0.392 176.177 176.094 -0.514 0.000 1.053 61 V CA -0.758 61.172 62.300 -0.617 0.000 0.957 61 V CB 1.716 32.903 31.823 -1.058 0.000 1.018 61 V HN 0.915 nan 8.190 nan 0.000 0.452 62 N N 1.521 120.024 118.700 -0.329 0.000 2.205 62 N HA 0.089 4.831 4.740 0.003 0.000 0.201 62 N C 0.550 176.033 175.510 -0.045 0.000 1.128 62 N CA 0.199 53.197 53.050 -0.086 0.000 0.867 62 N CB -0.288 38.219 38.487 0.034 0.000 0.996 62 N HN 0.786 nan 8.380 nan 0.000 0.503 63 F N -0.936 119.017 119.950 0.005 0.000 2.697 63 F HA 0.520 5.051 4.527 0.006 0.000 0.297 63 F C 0.107 175.900 175.800 -0.012 0.000 1.203 63 F CA -0.985 57.010 58.000 -0.008 0.000 1.421 63 F CB -0.464 38.518 39.000 -0.029 0.000 1.033 63 F HN -0.086 nan 8.300 nan 0.000 0.512 64 M N 0.650 120.301 119.600 0.085 0.000 2.271 64 M HA 0.523 5.005 4.480 0.003 0.000 0.285 64 M C 0.529 176.774 176.300 -0.092 0.000 1.059 64 M CA -0.080 55.244 55.300 0.040 0.000 0.940 64 M CB 2.079 34.738 32.600 0.098 0.000 1.636 64 M HN 0.299 nan 8.290 nan 0.000 0.460 65 G N 2.531 111.091 108.800 -0.399 0.000 2.136 65 G HA2 -0.072 3.889 3.960 0.003 0.000 0.242 65 G HA3 -0.072 3.889 3.960 0.003 0.000 0.242 65 G C 0.568 175.379 174.900 -0.149 0.000 0.989 65 G CA 0.365 45.070 45.100 -0.658 0.000 0.682 65 G HN 1.626 nan 8.290 nan 0.000 0.522 66 G N 0.225 108.996 108.800 -0.048 0.000 2.614 66 G HA2 -0.341 3.620 3.960 0.003 0.000 0.303 66 G HA3 -0.341 3.620 3.960 0.003 0.000 0.303 66 G C 0.844 175.791 174.900 0.077 0.000 1.270 66 G CA 1.109 46.222 45.100 0.021 0.000 0.988 66 G HN 0.722 nan 8.290 nan 0.000 0.551 67 D N 0.052 120.498 120.400 0.078 0.000 2.182 67 D HA -0.038 4.603 4.640 0.003 0.000 0.201 67 D C 2.472 178.862 176.300 0.151 0.000 0.986 67 D CA 1.021 55.083 54.000 0.102 0.000 0.847 67 D CB -0.162 40.689 40.800 0.085 0.000 0.942 67 D HN 0.309 nan 8.370 nan 0.000 0.467 68 L N 0.363 121.694 121.223 0.181 0.000 2.141 68 L HA -0.065 4.277 4.340 0.003 0.000 0.209 68 L C 2.184 179.261 176.870 0.346 0.000 1.094 68 L CA 1.323 56.320 54.840 0.261 0.000 0.763 68 L CB -0.460 41.800 42.059 0.334 0.000 0.908 68 L HN 0.080 nan 8.230 nan 0.000 0.437 69 G N -0.349 108.695 108.800 0.408 0.000 2.422 69 G HA2 -0.252 3.710 3.960 0.003 0.000 0.218 69 G HA3 -0.252 3.710 3.960 0.003 0.000 0.218 69 G C 1.648 176.709 174.900 0.269 0.000 1.146 69 G CA 0.438 45.812 45.100 0.456 0.000 0.769 69 G HN 0.304 nan 8.290 nan 0.000 0.547 70 K N 0.242 120.753 120.400 0.185 0.000 2.057 70 K HA -0.068 4.253 4.320 0.003 0.000 0.207 70 K C 2.093 178.766 176.600 0.121 0.000 1.049 70 K CA 1.253 57.614 56.287 0.124 0.000 0.931 70 K CB -0.099 32.456 32.500 0.092 0.000 0.714 70 K HN 0.129 nan 8.250 nan 0.000 0.440 71 D N 1.072 121.584 120.400 0.187 0.000 2.144 71 D HA -0.123 4.519 4.640 0.003 0.000 0.199 71 D C 1.934 178.385 176.300 0.253 0.000 0.984 71 D CA 0.941 55.120 54.000 0.298 0.000 0.834 71 D CB -0.101 40.899 40.800 0.333 0.000 0.955 71 D HN 0.111 nan 8.370 nan 0.000 0.465 72 L N 0.528 121.825 121.223 0.123 0.000 2.093 72 L HA -0.140 4.202 4.340 0.003 0.000 0.208 72 L C 2.480 179.246 176.870 -0.174 0.000 1.085 72 L CA 1.049 55.854 54.840 -0.058 0.000 0.755 72 L CB -0.449 41.474 42.059 -0.227 0.000 0.904 72 L HN 0.003 nan 8.230 nan 0.000 0.435 73 T N -1.324 113.191 114.554 -0.065 0.000 2.746 73 T HA -0.282 4.070 4.350 0.003 0.000 0.267 73 T C 1.829 176.563 174.700 0.056 0.000 1.039 73 T CA 1.424 63.572 62.100 0.079 0.000 1.142 73 T CB -0.124 68.834 68.868 0.150 0.000 0.866 73 T HN 0.338 nan 8.240 nan 0.000 0.444 74 Q N 0.445 120.208 119.800 -0.062 0.000 2.079 74 Q HA -0.042 4.300 4.340 0.003 0.000 0.200 74 Q C 2.484 178.376 176.000 -0.179 0.000 0.974 74 Q CA 1.339 56.957 55.803 -0.307 0.000 0.840 74 Q CB -0.280 27.983 28.738 -0.792 0.000 0.898 74 Q HN 0.542 nan 8.270 nan 0.000 0.430 75 A N 0.544 123.449 122.820 0.143 0.000 1.933 75 A HA -0.211 4.111 4.320 0.003 0.000 0.218 75 A C 1.826 179.648 177.584 0.397 0.000 1.175 75 A CA 1.175 53.399 52.037 0.312 0.000 0.628 75 A CB -1.328 17.937 19.000 0.443 0.000 0.814 75 A HN 0.812 nan 8.150 nan 0.000 0.444 76 W N 0.536 121.948 121.300 0.187 0.000 2.402 76 W HA -0.136 4.526 4.660 0.003 0.000 0.286 76 W C 2.270 178.906 176.519 0.196 0.000 1.221 76 W CA 1.351 58.862 57.345 0.276 0.000 1.257 76 W CB -0.035 29.584 29.460 0.265 0.000 1.120 76 W HN 0.448 nan 8.180 nan 0.000 0.551 77 A N 0.178 123.057 122.820 0.098 0.000 1.902 77 A HA -0.172 4.149 4.320 0.003 0.000 0.217 77 A C 2.009 179.528 177.584 -0.109 0.000 1.181 77 A CA 2.019 54.019 52.037 -0.062 0.000 0.623 77 A CB -1.135 17.802 19.000 -0.106 0.000 0.818 77 A HN 0.107 nan 8.150 nan 0.000 0.443 78 V N 0.041 119.894 119.914 -0.102 0.000 2.287 78 V HA -0.297 3.825 4.120 0.003 0.000 0.248 78 V C 3.079 179.196 176.094 0.038 0.000 1.053 78 V CA 2.062 64.294 62.300 -0.112 0.000 1.027 78 V CB -1.385 30.250 31.823 -0.314 0.000 0.646 78 V HN 0.623 nan 8.190 nan 0.000 0.447 79 A N -0.656 122.267 122.820 0.172 0.000 1.917 79 A HA -0.286 4.036 4.320 0.003 0.000 0.219 79 A C 2.258 179.733 177.584 -0.183 0.000 1.182 79 A CA 2.532 54.623 52.037 0.090 0.000 0.633 79 A CB -0.504 18.458 19.000 -0.063 0.000 0.819 79 A HN 0.516 nan 8.150 nan 0.000 0.448 80 M N -0.927 118.477 119.600 -0.326 0.000 2.099 80 M HA -0.103 4.379 4.480 0.003 0.000 0.262 80 M C 2.592 178.823 176.300 -0.115 0.000 1.067 80 M CA 1.348 56.491 55.300 -0.262 0.000 1.124 80 M CB -0.429 32.023 32.600 -0.246 0.000 1.353 80 M HN 0.482 nan 8.290 nan 0.000 0.410 81 A N 0.354 123.121 122.820 -0.088 0.000 1.940 81 A HA -0.121 4.201 4.320 0.003 0.000 0.219 81 A C 1.958 179.526 177.584 -0.027 0.000 1.176 81 A CA 1.449 53.455 52.037 -0.052 0.000 0.631 81 A CB -0.792 18.170 19.000 -0.063 0.000 0.814 81 A HN 0.503 nan 8.150 nan 0.000 0.446 82 L N -1.574 119.644 121.223 -0.009 0.000 2.567 82 L HA 0.238 4.580 4.340 0.003 0.000 0.225 82 L C 1.498 178.376 176.870 0.014 0.000 1.119 82 L CA 0.414 55.267 54.840 0.023 0.000 0.871 82 L CB -0.167 41.939 42.059 0.079 0.000 1.036 82 L HN 0.563 nan 8.230 nan 0.000 0.459 83 G N 1.219 110.008 108.800 -0.018 0.000 2.198 83 G HA2 -0.251 3.711 3.960 0.003 0.000 0.257 83 G HA3 -0.251 3.711 3.960 0.003 0.000 0.257 83 G C 0.525 175.412 174.900 -0.022 0.000 1.042 83 G CA 0.397 45.480 45.100 -0.029 0.000 0.791 83 G HN 0.349 nan 8.290 nan 0.000 0.502 84 V N -3.414 116.486 119.914 -0.022 0.000 3.085 84 V HA 0.501 4.622 4.120 0.003 0.000 0.345 84 V C 1.585 177.645 176.094 -0.057 0.000 1.397 84 V CA 0.894 63.183 62.300 -0.019 0.000 1.165 84 V CB 0.347 32.185 31.823 0.025 0.000 1.153 84 V HN 0.243 nan 8.190 nan 0.000 0.495 85 E N 1.098 121.240 120.200 -0.096 0.000 2.097 85 E HA -0.205 4.147 4.350 0.003 0.000 0.196 85 E C 1.461 178.125 176.600 0.108 0.000 1.000 85 E CA 2.055 58.420 56.400 -0.058 0.000 0.804 85 E CB -0.209 29.421 29.700 -0.117 0.000 0.740 85 E HN 0.608 nan 8.360 nan 0.000 0.454 86 D N -0.099 120.334 120.400 0.056 0.000 2.348 86 D HA -0.054 4.588 4.640 0.003 0.000 0.216 86 D C 1.218 177.538 176.300 0.033 0.000 0.970 86 D CA 0.722 54.758 54.000 0.061 0.000 0.889 86 D CB 0.076 40.896 40.800 0.033 0.000 0.912 86 D HN 0.189 nan 8.370 nan 0.000 0.524 87 K N -0.115 120.283 120.400 -0.004 0.000 2.284 87 K HA 0.030 4.352 4.320 0.003 0.000 0.198 87 K C 1.851 178.401 176.600 -0.084 0.000 1.048 87 K CA 0.398 56.659 56.287 -0.043 0.000 0.987 87 K CB 0.849 33.310 32.500 -0.065 0.000 0.800 87 K HN 0.088 nan 8.250 nan 0.000 0.486 88 V N -3.029 116.823 119.914 -0.103 0.000 3.621 88 V HA 0.085 4.206 4.120 0.003 0.000 0.263 88 V C 1.680 177.771 176.094 -0.005 0.000 1.272 88 V CA 0.368 62.541 62.300 -0.211 0.000 1.080 88 V CB 0.264 31.709 31.823 -0.630 0.000 0.816 88 V HN -0.026 nan 8.190 nan 0.000 0.451 89 T N 1.704 116.382 114.554 0.207 0.000 2.674 89 T HA -0.140 4.211 4.350 0.003 0.000 0.265 89 T C 1.964 176.869 174.700 0.342 0.000 1.039 89 T CA 2.246 64.583 62.100 0.395 0.000 1.150 89 T CB -0.240 68.864 68.868 0.394 0.000 0.864 89 T HN 0.360 nan 8.240 nan 0.000 0.427 90 V N 2.765 122.808 119.914 0.216 0.000 2.237 90 V HA -0.111 4.011 4.120 0.003 0.000 0.245 90 V C -0.373 175.808 176.094 0.145 0.000 1.046 90 V CA 1.750 64.162 62.300 0.187 0.000 1.007 90 V CB -1.596 30.290 31.823 0.103 0.000 0.638 90 V HN 0.403 nan 8.190 nan 0.000 0.445 91 P HA -0.127 nan 4.420 nan 0.000 0.220 91 P C 1.867 179.139 177.300 -0.048 0.000 1.148 91 P CA 1.422 64.523 63.100 0.003 0.000 0.803 91 P CB 0.002 31.672 31.700 -0.050 0.000 0.782 92 L N -2.257 118.869 121.223 -0.162 0.000 2.044 92 L HA -0.112 4.230 4.340 0.003 0.000 0.205 92 L C 2.659 179.383 176.870 -0.243 0.000 1.075 92 L CA 1.295 55.865 54.840 -0.449 0.000 0.747 92 L CB -0.958 40.396 42.059 -1.174 0.000 0.903 92 L HN -0.153 nan 8.230 nan 0.000 0.435 93 F N 0.598 120.608 119.950 0.101 0.000 2.095 93 F HA -0.215 4.313 4.527 0.002 0.000 0.298 93 F C 2.738 178.718 175.800 0.299 0.000 1.104 93 F CA 1.325 59.538 58.000 0.356 0.000 1.232 93 F CB -0.378 38.838 39.000 0.360 0.000 0.987 93 F HN 0.054 nan 8.300 nan 0.000 0.475 94 E N -0.145 120.303 120.200 0.413 0.000 2.077 94 E HA -0.149 4.203 4.350 0.003 0.000 0.193 94 E C 2.608 179.307 176.600 0.165 0.000 0.989 94 E CA 1.228 57.804 56.400 0.292 0.000 0.800 94 E CB -1.121 28.694 29.700 0.193 0.000 0.746 94 E HN 0.430 nan 8.360 nan 0.000 0.452 95 G N 0.780 109.633 108.800 0.089 0.000 2.418 95 G HA2 -0.188 3.774 3.960 0.003 0.000 0.217 95 G HA3 -0.188 3.774 3.960 0.003 0.000 0.217 95 G C 1.844 176.762 174.900 0.031 0.000 1.158 95 G CA 0.914 46.031 45.100 0.028 0.000 0.771 95 G HN 0.186 nan 8.290 nan 0.000 0.545 96 V N -0.035 119.896 119.914 0.029 0.000 2.323 96 V HA -0.114 4.008 4.120 0.003 0.000 0.244 96 V C 2.682 178.845 176.094 0.115 0.000 1.041 96 V CA 2.030 64.347 62.300 0.028 0.000 1.025 96 V CB -0.244 31.520 31.823 -0.097 0.000 0.656 96 V HN 0.387 nan 8.190 nan 0.000 0.451 97 Q N -1.572 118.319 119.800 0.152 0.000 2.402 97 Q HA 0.077 4.418 4.340 0.003 0.000 0.231 97 Q C 2.004 178.015 176.000 0.018 0.000 0.888 97 Q CA 0.289 56.154 55.803 0.102 0.000 0.938 97 Q CB 0.413 29.206 28.738 0.091 0.000 1.086 97 Q HN 0.405 nan 8.270 nan 0.000 0.543 98 K N -0.046 120.382 120.400 0.046 0.000 2.214 98 K HA 0.056 4.378 4.320 0.003 0.000 0.210 98 K C 2.151 178.773 176.600 0.038 0.000 1.036 98 K CA 1.679 57.980 56.287 0.022 0.000 0.958 98 K CB -0.384 32.156 32.500 0.067 0.000 0.973 98 K HN 0.180 nan 8.250 nan 0.000 0.466 99 T N -0.664 113.923 114.554 0.054 0.000 3.067 99 T HA -0.005 4.346 4.350 0.003 0.000 0.261 99 T C 0.484 175.207 174.700 0.037 0.000 1.110 99 T CA 0.134 62.258 62.100 0.041 0.000 1.113 99 T CB -0.073 68.819 68.868 0.040 0.000 0.917 99 T HN 0.252 nan 8.240 nan 0.000 0.499 100 Q N 1.208 121.036 119.800 0.047 0.000 2.451 100 Q HA -0.170 4.172 4.340 0.003 0.000 0.305 100 Q C 0.634 176.656 176.000 0.038 0.000 1.345 100 Q CA 0.851 56.684 55.803 0.050 0.000 0.854 100 Q CB -2.261 26.509 28.738 0.052 0.000 1.162 100 Q HN 0.885 nan 8.270 nan 0.000 0.440 101 T N -3.703 110.867 114.554 0.028 0.000 3.040 101 T HA 0.328 4.679 4.350 0.003 0.000 0.250 101 T C 0.642 175.345 174.700 0.005 0.000 1.058 101 T CA -0.164 61.944 62.100 0.014 0.000 0.988 101 T CB 0.375 69.247 68.868 0.006 0.000 0.993 101 T HN 0.321 nan 8.240 nan 0.000 0.519 102 I N 2.549 123.123 120.570 0.007 0.000 2.307 102 I HA 0.413 4.584 4.170 0.003 0.000 0.287 102 I C 0.942 177.078 176.117 0.032 0.000 1.054 102 I CA -0.720 60.576 61.300 -0.007 0.000 1.218 102 I CB 0.952 38.919 38.000 -0.054 0.000 1.398 102 I HN 0.002 nan 8.210 nan 0.000 0.475 103 R N 3.301 123.823 120.500 0.035 0.000 2.487 103 R HA 0.253 4.595 4.340 0.003 0.000 0.272 103 R C 0.127 176.467 176.300 0.067 0.000 0.928 103 R CA 0.118 56.257 56.100 0.065 0.000 1.077 103 R CB 0.876 31.204 30.300 0.047 0.000 1.265 103 R HN 0.698 nan 8.270 nan 0.000 0.537 104 S N -2.065 113.659 115.700 0.039 0.000 2.636 104 S HA 0.468 4.940 4.470 0.003 0.000 0.268 104 S C 0.530 175.129 174.600 -0.002 0.000 1.159 104 S CA -0.247 57.972 58.200 0.032 0.000 0.815 104 S CB 1.269 64.476 63.200 0.012 0.000 1.130 104 S HN -0.045 nan 8.310 nan 0.000 0.471 105 A N 1.617 124.428 122.820 -0.013 0.000 1.940 105 A HA -0.015 4.307 4.320 0.003 0.000 0.219 105 A C 2.343 179.825 177.584 -0.170 0.000 1.176 105 A CA 2.515 54.502 52.037 -0.084 0.000 0.631 105 A CB -1.684 17.240 19.000 -0.128 0.000 0.814 105 A HN 1.694 nan 8.150 nan 0.000 0.446 106 S N 0.341 115.954 115.700 -0.146 0.000 2.399 106 S HA -0.195 4.276 4.470 0.003 0.000 0.231 106 S C 1.352 175.867 174.600 -0.142 0.000 1.022 106 S CA 1.415 59.519 58.200 -0.160 0.000 0.983 106 S CB -0.516 62.614 63.200 -0.116 0.000 0.803 106 S HN 0.574 nan 8.310 nan 0.000 0.480 107 D N 1.800 122.143 120.400 -0.095 0.000 2.178 107 D HA 0.060 4.701 4.640 0.003 0.000 0.202 107 D C 1.952 178.199 176.300 -0.087 0.000 0.974 107 D CA 0.982 54.936 54.000 -0.078 0.000 0.841 107 D CB -0.322 40.450 40.800 -0.046 0.000 0.953 107 D HN 0.472 nan 8.370 nan 0.000 0.478 108 I N 0.848 121.367 120.570 -0.085 0.000 2.179 108 I HA -0.243 3.929 4.170 0.003 0.000 0.242 108 I C 2.691 178.757 176.117 -0.086 0.000 1.088 108 I CA 0.846 62.127 61.300 -0.032 0.000 1.357 108 I CB -0.244 37.773 38.000 0.029 0.000 1.051 108 I HN -0.104 nan 8.210 nan 0.000 0.409 109 R N 1.076 121.364 120.500 -0.354 0.000 2.103 109 R HA -0.287 4.055 4.340 0.003 0.000 0.242 109 R C 1.947 178.005 176.300 -0.403 0.000 1.142 109 R CA 2.517 58.162 56.100 -0.759 0.000 0.960 109 R CB -0.370 29.544 30.300 -0.643 0.000 0.858 109 R HN 0.323 nan 8.270 nan 0.000 0.439 110 D N -0.791 119.480 120.400 -0.216 0.000 2.178 110 D HA -0.116 4.525 4.640 0.003 0.000 0.201 110 D C 1.789 178.041 176.300 -0.080 0.000 0.980 110 D CA 1.031 54.954 54.000 -0.128 0.000 0.842 110 D CB 0.200 40.944 40.800 -0.093 0.000 0.948 110 D HN 0.106 nan 8.370 nan 0.000 0.472 111 V N -0.112 119.768 119.914 -0.057 0.000 2.343 111 V HA -0.219 3.903 4.120 0.003 0.000 0.247 111 V C 1.965 178.018 176.094 -0.068 0.000 1.051 111 V CA 1.379 63.643 62.300 -0.060 0.000 1.036 111 V CB -0.603 31.171 31.823 -0.082 0.000 0.654 111 V HN 0.226 nan 8.190 nan 0.000 0.451 112 F N -0.291 119.550 119.950 -0.183 0.000 2.134 112 F HA -0.114 4.414 4.527 0.002 0.000 0.299 112 F C 2.142 177.883 175.800 -0.100 0.000 1.097 112 F CA 1.569 59.496 58.000 -0.122 0.000 1.264 112 F CB -0.538 38.361 39.000 -0.169 0.000 1.001 112 F HN 0.071 nan 8.300 nan 0.000 0.479 113 I N -0.014 120.574 120.570 0.031 0.000 2.226 113 I HA -0.329 3.843 4.170 0.003 0.000 0.245 113 I C 1.916 178.031 176.117 -0.003 0.000 1.100 113 I CA 1.234 62.535 61.300 0.002 0.000 1.374 113 I CB -0.496 37.477 38.000 -0.045 0.000 1.057 113 I HN 0.120 nan 8.210 nan 0.000 0.413 114 N N 0.960 119.647 118.700 -0.023 0.000 2.396 114 N HA -0.048 4.694 4.740 0.003 0.000 0.180 114 N C 1.651 177.144 175.510 -0.028 0.000 1.028 114 N CA 1.234 54.268 53.050 -0.026 0.000 0.893 114 N CB -0.158 38.308 38.487 -0.034 0.000 0.967 114 N HN 0.336 nan 8.380 nan 0.000 0.440 115 A N -0.304 122.491 122.820 -0.041 0.000 2.208 115 A HA 0.403 4.725 4.320 0.003 0.000 0.209 115 A C 1.505 179.080 177.584 -0.014 0.000 1.161 115 A CA 0.973 52.979 52.037 -0.052 0.000 0.782 115 A CB -0.087 18.836 19.000 -0.129 0.000 0.816 115 A HN 0.311 nan 8.150 nan 0.000 0.477 116 G N -1.607 107.200 108.800 0.011 0.000 2.192 116 G HA2 -0.131 3.830 3.960 0.003 0.000 0.193 116 G HA3 -0.131 3.830 3.960 0.003 0.000 0.193 116 G C -0.143 174.791 174.900 0.058 0.000 0.999 116 G CA -0.071 45.045 45.100 0.027 0.000 0.659 116 G HN 0.304 nan 8.290 nan 0.000 0.503 117 I N 2.904 123.533 120.570 0.099 0.000 2.291 117 I HA 0.339 4.510 4.170 0.003 0.000 0.290 117 I C 0.652 176.846 176.117 0.130 0.000 1.050 117 I CA -0.941 60.453 61.300 0.157 0.000 1.245 117 I CB 1.035 39.223 38.000 0.314 0.000 1.405 117 I HN -0.102 nan 8.210 nan 0.000 0.478 118 K N 4.257 124.713 120.400 0.093 0.000 2.518 118 K HA 0.044 4.365 4.320 0.003 0.000 0.276 118 K C 1.433 178.083 176.600 0.083 0.000 0.974 118 K CA 0.444 56.771 56.287 0.066 0.000 0.986 118 K CB 0.327 32.856 32.500 0.049 0.000 0.901 118 K HN 0.797 nan 8.250 nan 0.000 0.497 119 G N 2.149 110.976 108.800 0.045 0.000 2.476 119 G HA2 -0.396 3.566 3.960 0.003 0.000 0.218 119 G HA3 -0.396 3.566 3.960 0.003 0.000 0.218 119 G C 1.682 176.627 174.900 0.075 0.000 1.164 119 G CA 1.526 46.651 45.100 0.041 0.000 0.768 119 G HN 0.748 nan 8.290 nan 0.000 0.560 120 E N 0.525 120.755 120.200 0.051 0.000 2.150 120 E HA -0.074 4.277 4.350 0.003 0.000 0.193 120 E C 2.148 178.780 176.600 0.053 0.000 0.985 120 E CA 1.590 58.015 56.400 0.042 0.000 0.814 120 E CB -0.593 29.122 29.700 0.025 0.000 0.752 120 E HN 0.743 nan 8.360 nan 0.000 0.466 121 E N -1.551 118.691 120.200 0.070 0.000 2.072 121 E HA -0.152 4.200 4.350 0.003 0.000 0.190 121 E C 2.024 178.675 176.600 0.085 0.000 0.982 121 E CA 1.024 57.466 56.400 0.070 0.000 0.803 121 E CB -0.307 29.441 29.700 0.079 0.000 0.755 121 E HN 0.665 nan 8.360 nan 0.000 0.453 122 Y N 1.944 122.242 120.300 -0.004 0.000 2.128 122 Y HA -0.242 4.310 4.550 0.002 0.000 0.284 122 Y C 1.805 177.691 175.900 -0.023 0.000 1.154 122 Y CA 2.274 60.348 58.100 -0.044 0.000 1.149 122 Y CB -0.092 38.310 38.460 -0.096 0.000 0.976 122 Y HN 0.105 nan 8.280 nan 0.000 0.505 123 D N 0.048 120.496 120.400 0.081 0.000 2.117 123 D HA -0.158 4.484 4.640 0.003 0.000 0.198 123 D C 2.312 178.611 176.300 -0.002 0.000 0.982 123 D CA 1.340 55.352 54.000 0.019 0.000 0.828 123 D CB -0.720 40.097 40.800 0.029 0.000 0.967 123 D HN 0.477 nan 8.370 nan 0.000 0.464 124 A N 1.470 124.284 122.820 -0.010 0.000 1.859 124 A HA -0.160 4.162 4.320 0.003 0.000 0.217 124 A C 2.373 179.922 177.584 -0.059 0.000 1.198 124 A CA 2.818 54.840 52.037 -0.026 0.000 0.629 124 A CB -1.014 17.978 19.000 -0.012 0.000 0.830 124 A HN 0.250 nan 8.150 nan 0.000 0.446 125 A N -1.438 121.329 122.820 -0.088 0.000 1.865 125 A HA -0.232 4.090 4.320 0.003 0.000 0.217 125 A C 2.131 179.609 177.584 -0.177 0.000 1.191 125 A CA 1.588 53.544 52.037 -0.135 0.000 0.623 125 A CB -1.138 17.768 19.000 -0.156 0.000 0.826 125 A HN 0.867 nan 8.150 nan 0.000 0.444 126 W N 1.212 122.241 121.300 -0.452 0.000 2.305 126 W HA -0.201 4.461 4.660 0.003 0.000 0.308 126 W C 0.895 177.256 176.519 -0.263 0.000 1.226 126 W CA 2.134 59.223 57.345 -0.427 0.000 1.253 126 W CB -0.301 28.866 29.460 -0.489 0.000 1.146 126 W HN 0.413 nan 8.180 nan 0.000 0.507 127 N N 0.715 119.396 118.700 -0.032 0.000 2.336 127 N HA -0.058 4.684 4.740 0.003 0.000 0.189 127 N C 0.480 175.843 175.510 -0.246 0.000 1.113 127 N CA 0.723 53.702 53.050 -0.119 0.000 0.858 127 N CB 0.133 38.600 38.487 -0.033 0.000 0.970 127 N HN -0.026 nan 8.380 nan 0.000 0.471 128 S N -0.451 115.116 115.700 -0.221 0.000 2.592 128 S HA 0.224 4.695 4.470 0.003 0.000 0.271 128 S C 1.200 175.662 174.600 -0.230 0.000 1.326 128 S CA -0.620 57.451 58.200 -0.215 0.000 1.024 128 S CB 0.437 63.574 63.200 -0.104 0.000 0.921 128 S HN 0.072 nan 8.310 nan 0.000 0.527 129 F N 1.162 121.069 119.950 -0.072 0.000 2.161 129 F HA -0.101 4.427 4.527 0.002 0.000 0.300 129 F C 2.553 178.306 175.800 -0.078 0.000 1.089 129 F CA 1.074 59.032 58.000 -0.070 0.000 1.282 129 F CB -0.465 38.506 39.000 -0.049 0.000 1.010 129 F HN 0.429 nan 8.300 nan 0.000 0.485 130 V N -0.606 119.371 119.914 0.106 0.000 2.332 130 V HA -0.275 3.846 4.120 0.003 0.000 0.248 130 V C 2.182 178.256 176.094 -0.033 0.000 1.055 130 V CA 1.562 63.879 62.300 0.029 0.000 1.038 130 V CB -0.482 31.348 31.823 0.011 0.000 0.651 130 V HN 0.168 nan 8.190 nan 0.000 0.450 131 V N -0.039 119.822 119.914 -0.088 0.000 2.453 131 V HA -0.195 3.927 4.120 0.003 0.000 0.247 131 V C 2.885 178.877 176.094 -0.170 0.000 1.048 131 V CA 2.254 64.459 62.300 -0.158 0.000 1.049 131 V CB -0.861 30.813 31.823 -0.248 0.000 0.672 131 V HN 0.677 nan 8.190 nan 0.000 0.457 132 K N -0.439 119.873 120.400 -0.147 0.000 2.063 132 K HA -0.249 4.072 4.320 0.003 0.000 0.208 132 K C 2.408 178.971 176.600 -0.061 0.000 1.048 132 K CA 2.101 58.320 56.287 -0.114 0.000 0.928 132 K CB -1.253 31.211 32.500 -0.059 0.000 0.713 132 K HN 0.480 nan 8.250 nan 0.000 0.442 133 S N -0.072 115.614 115.700 -0.024 0.000 2.355 133 S HA -0.083 4.389 4.470 0.003 0.000 0.222 133 S C 2.024 176.590 174.600 -0.057 0.000 1.031 133 S CA 1.202 59.388 58.200 -0.023 0.000 0.993 133 S CB -0.234 62.965 63.200 -0.002 0.000 0.859 133 S HN 0.366 nan 8.310 nan 0.000 0.453 134 L N 1.726 122.906 121.223 -0.072 0.000 2.083 134 L HA -0.012 4.329 4.340 0.003 0.000 0.209 134 L C 2.538 179.330 176.870 -0.131 0.000 1.083 134 L CA 1.265 56.046 54.840 -0.098 0.000 0.752 134 L CB -1.429 40.580 42.059 -0.082 0.000 0.899 134 L HN 0.206 nan 8.230 nan 0.000 0.433 135 V N -0.177 119.665 119.914 -0.120 0.000 2.255 135 V HA -0.329 3.792 4.120 0.003 0.000 0.247 135 V C 2.736 178.773 176.094 -0.096 0.000 1.051 135 V CA 1.777 64.012 62.300 -0.110 0.000 1.018 135 V CB -1.173 30.569 31.823 -0.134 0.000 0.641 135 V HN 0.511 nan 8.190 nan 0.000 0.445 136 A N -1.010 121.762 122.820 -0.081 0.000 1.940 136 A HA -0.327 3.994 4.320 0.003 0.000 0.219 136 A C 2.243 179.784 177.584 -0.072 0.000 1.176 136 A CA 2.239 54.241 52.037 -0.058 0.000 0.631 136 A CB -0.588 18.390 19.000 -0.038 0.000 0.814 136 A HN 0.638 nan 8.150 nan 0.000 0.446 137 Q N -0.618 119.116 119.800 -0.110 0.000 2.050 137 Q HA -0.266 4.076 4.340 0.003 0.000 0.202 137 Q C 2.241 178.069 176.000 -0.286 0.000 0.980 137 Q CA 1.982 57.695 55.803 -0.151 0.000 0.840 137 Q CB -0.179 28.465 28.738 -0.156 0.000 0.898 137 Q HN 0.803 nan 8.270 nan 0.000 0.424 138 Q N -0.023 119.522 119.800 -0.424 0.000 2.084 138 Q HA -0.201 4.141 4.340 0.003 0.000 0.202 138 Q C 1.961 177.945 176.000 -0.027 0.000 0.978 138 Q CA 1.679 57.225 55.803 -0.429 0.000 0.844 138 Q CB 0.005 28.593 28.738 -0.250 0.000 0.898 138 Q HN 0.472 nan 8.270 nan 0.000 0.426 139 E N 0.814 120.998 120.200 -0.027 0.000 2.051 139 E HA -0.192 4.159 4.350 0.003 0.000 0.192 139 E C 1.944 178.567 176.600 0.038 0.000 0.991 139 E CA 0.889 57.301 56.400 0.020 0.000 0.799 139 E CB -0.026 29.675 29.700 0.002 0.000 0.748 139 E HN 0.165 nan 8.360 nan 0.000 0.449 140 K N 0.651 121.064 120.400 0.022 0.000 2.026 140 K HA -0.150 4.171 4.320 0.003 0.000 0.208 140 K C 2.187 178.834 176.600 0.080 0.000 1.048 140 K CA 1.133 57.441 56.287 0.035 0.000 0.929 140 K CB -0.116 32.397 32.500 0.022 0.000 0.713 140 K HN 0.089 nan 8.250 nan 0.000 0.439 141 A N 1.167 124.083 122.820 0.160 0.000 1.883 141 A HA -0.158 4.164 4.320 0.003 0.000 0.217 141 A C 2.333 180.083 177.584 0.276 0.000 1.186 141 A CA 2.060 54.285 52.037 0.314 0.000 0.624 141 A CB -0.863 18.500 19.000 0.605 0.000 0.822 141 A HN 0.486 nan 8.150 nan 0.000 0.444 142 A N -0.179 122.754 122.820 0.189 0.000 1.883 142 A HA 0.104 4.425 4.320 0.003 0.000 0.217 142 A C 2.525 180.031 177.584 -0.131 0.000 1.186 142 A CA 2.362 54.259 52.037 -0.233 0.000 0.624 142 A CB -1.089 17.814 19.000 -0.163 0.000 0.822 142 A HN 1.143 nan 8.150 nan 0.000 0.444 143 A N -0.251 122.552 122.820 -0.029 0.000 1.933 143 A HA -0.156 4.166 4.320 0.003 0.000 0.218 143 A C 1.692 179.253 177.584 -0.038 0.000 1.175 143 A CA 1.802 53.823 52.037 -0.026 0.000 0.628 143 A CB -0.544 18.455 19.000 -0.001 0.000 0.814 143 A HN 0.454 nan 8.150 nan 0.000 0.444 144 D N -0.448 119.936 120.400 -0.027 0.000 2.264 144 D HA -0.083 4.559 4.640 0.003 0.000 0.208 144 D C 1.682 177.935 176.300 -0.079 0.000 0.966 144 D CA 1.672 55.652 54.000 -0.033 0.000 0.864 144 D CB -0.055 40.742 40.800 -0.005 0.000 0.933 144 D HN 0.495 nan 8.370 nan 0.000 0.499 145 V N -2.442 117.380 119.914 -0.153 0.000 3.376 145 V HA 0.199 4.321 4.120 0.003 0.000 0.313 145 V C -0.194 175.839 176.094 -0.102 0.000 1.393 145 V CA -0.393 61.775 62.300 -0.220 0.000 1.125 145 V CB -0.414 30.992 31.823 -0.695 0.000 1.037 145 V HN -0.107 nan 8.190 nan 0.000 0.440 146 Q N -0.316 119.437 119.800 -0.079 0.000 2.451 146 Q HA -0.202 4.140 4.340 0.003 0.000 0.305 146 Q C -0.294 175.672 176.000 -0.056 0.000 1.345 146 Q CA 1.159 56.932 55.803 -0.051 0.000 0.854 146 Q CB -2.143 26.583 28.738 -0.020 0.000 1.162 146 Q HN 0.706 nan 8.270 nan 0.000 0.440 147 L N 0.259 121.423 121.223 -0.098 0.000 2.410 147 L HA 0.112 4.453 4.340 0.003 0.000 0.273 147 L C 1.036 177.791 176.870 -0.192 0.000 1.152 147 L CA 0.864 55.654 54.840 -0.082 0.000 0.855 147 L CB 0.540 42.486 42.059 -0.188 0.000 1.129 147 L HN 0.262 nan 8.230 nan 0.000 0.463 148 R N 3.326 123.695 120.500 -0.218 0.000 2.453 148 R HA 0.420 4.761 4.340 0.003 0.000 0.233 148 R C 0.216 176.230 176.300 -0.476 0.000 0.895 148 R CA 0.400 56.232 56.100 -0.447 0.000 1.028 148 R CB 1.051 31.214 30.300 -0.228 0.000 1.255 148 R HN 0.781 nan 8.270 nan 0.000 0.571 149 G N 0.480 109.230 108.800 -0.083 0.000 2.623 149 G HA2 0.471 4.432 3.960 0.003 0.000 0.290 149 G HA3 0.471 4.432 3.960 0.003 0.000 0.290 149 G C -1.243 173.831 174.900 0.291 0.000 1.437 149 G CA -0.378 44.815 45.100 0.155 0.000 0.798 149 G HN -0.034 nan 8.290 nan 0.000 0.488 150 V N -2.430 117.637 119.914 0.256 0.000 3.102 150 V HA 0.912 5.033 4.120 0.003 0.000 0.312 150 V C -2.494 173.655 176.094 0.093 0.000 1.135 150 V CA -2.271 60.140 62.300 0.186 0.000 1.022 150 V CB 1.678 33.588 31.823 0.144 0.000 1.056 150 V HN 0.729 nan 8.190 nan 0.000 0.436 151 P HA 0.633 nan 4.420 nan 0.000 0.272 151 P C -0.630 176.749 177.300 0.132 0.000 1.223 151 P CA 0.073 63.168 63.100 -0.007 0.000 0.784 151 P CB 1.250 32.692 31.700 -0.429 0.000 0.923 152 A N 2.134 125.121 122.820 0.277 0.000 2.549 152 A HA 0.765 5.086 4.320 0.003 0.000 0.297 152 A C -1.190 176.585 177.584 0.318 0.000 1.061 152 A CA -0.693 51.505 52.037 0.269 0.000 0.690 152 A CB 1.744 20.941 19.000 0.329 0.000 1.287 152 A HN 0.601 nan 8.150 nan 0.000 0.402 153 M N 1.705 121.358 119.600 0.089 0.000 2.326 153 M HA 0.739 5.220 4.480 0.003 0.000 0.292 153 M C -2.241 173.969 176.300 -0.149 0.000 1.081 153 M CA -0.363 55.013 55.300 0.128 0.000 0.919 153 M CB 1.314 34.058 32.600 0.240 0.000 1.634 153 M HN 0.621 nan 8.290 nan 0.000 0.451 154 F N 3.277 123.335 119.950 0.179 0.000 2.532 154 F HA 0.723 5.250 4.527 0.000 0.000 0.321 154 F C -0.511 175.343 175.800 0.090 0.000 1.089 154 F CA -0.842 57.251 58.000 0.155 0.000 0.926 154 F CB 2.041 41.154 39.000 0.188 0.000 1.168 154 F HN 0.170 nan 8.300 nan 0.000 0.459 155 V N 2.909 122.975 119.914 0.254 0.000 2.448 155 V HA 0.304 4.425 4.120 0.003 0.000 0.295 155 V C -0.149 176.022 176.094 0.129 0.000 1.025 155 V CA -1.136 61.257 62.300 0.154 0.000 0.859 155 V CB 1.403 33.292 31.823 0.109 0.000 0.988 155 V HN 0.859 nan 8.190 nan 0.000 0.431 156 N N 3.572 122.313 118.700 0.068 0.000 2.714 156 N HA -0.215 4.526 4.740 0.003 0.000 0.250 156 N C 1.260 176.766 175.510 -0.006 0.000 1.117 156 N CA 1.453 54.513 53.050 0.017 0.000 0.719 156 N CB -1.029 37.457 38.487 -0.002 0.000 1.081 156 N HN 1.551 nan 8.380 nan 0.000 0.557 157 G N -0.813 108.010 108.800 0.040 0.000 2.212 157 G HA2 -0.383 3.578 3.960 0.003 0.000 0.267 157 G HA3 -0.383 3.578 3.960 0.003 0.000 0.267 157 G C 0.993 175.881 174.900 -0.019 0.000 1.002 157 G CA 1.291 46.406 45.100 0.025 0.000 0.729 157 G HN 0.506 nan 8.290 nan 0.000 0.517 158 K N -1.867 118.476 120.400 -0.095 0.000 2.462 158 K HA 0.214 4.536 4.320 0.003 0.000 0.201 158 K C 0.048 176.407 176.600 -0.401 0.000 1.268 158 K CA 0.546 56.615 56.287 -0.364 0.000 0.933 158 K CB 0.881 32.942 32.500 -0.731 0.000 1.162 158 K HN 0.396 nan 8.250 nan 0.000 0.527 159 Y N 0.891 121.273 120.300 0.136 0.000 2.499 159 Y HA 0.417 4.968 4.550 0.001 0.000 0.347 159 Y C -0.179 175.807 175.900 0.144 0.000 0.987 159 Y CA -1.064 57.116 58.100 0.133 0.000 1.044 159 Y CB 1.743 40.197 38.460 -0.011 0.000 1.245 159 Y HN -0.159 nan 8.280 nan 0.000 0.461 160 Q N 2.624 122.578 119.800 0.257 0.000 2.333 160 Q HA 0.439 4.781 4.340 0.003 0.000 0.267 160 Q C -1.375 174.628 176.000 0.005 0.000 1.012 160 Q CA -0.842 54.919 55.803 -0.071 0.000 0.824 160 Q CB 1.350 29.951 28.738 -0.229 0.000 1.290 160 Q HN 0.633 nan 8.270 nan 0.000 0.449 161 L N 3.224 124.393 121.223 -0.089 0.000 2.485 161 L HA 0.090 4.432 4.340 0.003 0.000 0.275 161 L C 0.022 176.899 176.870 0.012 0.000 1.207 161 L CA 0.617 55.414 54.840 -0.073 0.000 0.855 161 L CB 0.240 42.162 42.059 -0.228 0.000 1.114 161 L HN 0.740 nan 8.230 nan 0.000 0.485 162 N N 4.154 122.881 118.700 0.044 0.000 2.841 162 N HA 0.277 5.018 4.740 0.003 0.000 0.257 162 N C -1.711 173.900 175.510 0.168 0.000 1.396 162 N CA -1.437 51.673 53.050 0.099 0.000 0.823 162 N CB 1.041 39.565 38.487 0.062 0.000 1.162 162 N HN 0.218 nan 8.380 nan 0.000 0.503 163 P HA -0.228 nan 4.420 nan 0.000 0.219 163 P C 0.973 178.519 177.300 0.411 0.000 1.146 163 P CA 1.181 64.607 63.100 0.543 0.000 0.808 163 P CB 0.263 32.470 31.700 0.845 0.000 0.779 164 Q N -0.053 119.896 119.800 0.249 0.000 2.291 164 Q HA -0.054 4.288 4.340 0.003 0.000 0.206 164 Q C 1.873 177.947 176.000 0.123 0.000 0.976 164 Q CA 1.832 57.726 55.803 0.151 0.000 0.875 164 Q CB -1.319 27.475 28.738 0.094 0.000 0.927 164 Q HN 0.159 nan 8.270 nan 0.000 0.450 165 G N 0.348 109.221 108.800 0.120 0.000 3.233 165 G HA2 0.283 4.245 3.960 0.003 0.000 0.227 165 G HA3 0.283 4.245 3.960 0.003 0.000 0.227 165 G C 0.108 175.064 174.900 0.093 0.000 1.175 165 G CA -0.386 44.759 45.100 0.075 0.000 0.781 165 G HN 0.150 nan 8.290 nan 0.000 0.542 166 M N -0.175 119.528 119.600 0.172 0.000 2.762 166 M HA 0.413 4.895 4.480 0.003 0.000 0.306 166 M C 0.016 176.448 176.300 0.220 0.000 1.223 166 M CA -0.545 54.875 55.300 0.199 0.000 0.896 166 M CB 1.498 34.266 32.600 0.280 0.000 1.684 166 M HN 0.057 nan 8.290 nan 0.000 0.491 167 D N 0.409 120.927 120.400 0.197 0.000 2.338 167 D HA 0.324 4.966 4.640 0.003 0.000 0.255 167 D C 0.799 177.233 176.300 0.224 0.000 1.237 167 D CA -0.296 53.799 54.000 0.158 0.000 0.883 167 D CB -0.085 40.775 40.800 0.101 0.000 1.087 167 D HN 0.785 nan 8.370 nan 0.000 0.485 168 T N -2.068 112.558 114.554 0.120 0.000 3.176 168 T HA 0.223 4.575 4.350 0.003 0.000 0.263 168 T C 1.566 176.259 174.700 -0.012 0.000 1.021 168 T CA 0.362 62.466 62.100 0.007 0.000 0.905 168 T CB 0.451 69.257 68.868 -0.102 0.000 1.057 168 T HN 0.217 nan 8.240 nan 0.000 0.558 169 S N 1.988 117.705 115.700 0.028 0.000 2.388 169 S HA 0.116 4.588 4.470 0.003 0.000 0.223 169 S C 0.882 175.497 174.600 0.024 0.000 1.034 169 S CA 0.114 58.324 58.200 0.016 0.000 0.963 169 S CB -0.179 63.033 63.200 0.020 0.000 0.827 169 S HN 0.618 nan 8.310 nan 0.000 0.481 170 N N 0.871 119.601 118.700 0.050 0.000 2.417 170 N HA 0.237 4.979 4.740 0.003 0.000 0.274 170 N C 0.427 175.995 175.510 0.097 0.000 0.987 170 N CA -0.217 52.867 53.050 0.057 0.000 0.912 170 N CB 1.064 39.583 38.487 0.052 0.000 1.177 170 N HN -0.018 nan 8.380 nan 0.000 0.490 171 M N 1.747 121.394 119.600 0.078 0.000 2.200 171 M HA -0.062 4.420 4.480 0.003 0.000 0.265 171 M C 0.715 177.101 176.300 0.142 0.000 1.066 171 M CA 1.063 56.431 55.300 0.114 0.000 1.127 171 M CB -0.673 31.960 32.600 0.055 0.000 1.379 171 M HN 0.484 nan 8.290 nan 0.000 0.420 172 D N 0.162 120.614 120.400 0.086 0.000 2.117 172 D HA -0.106 4.536 4.640 0.003 0.000 0.197 172 D C 2.208 178.548 176.300 0.067 0.000 0.987 172 D CA 1.014 55.052 54.000 0.063 0.000 0.829 172 D CB -0.082 40.743 40.800 0.041 0.000 0.961 172 D HN 0.106 nan 8.370 nan 0.000 0.460 173 V N 0.611 120.575 119.914 0.084 0.000 2.358 173 V HA -0.204 3.918 4.120 0.003 0.000 0.246 173 V C 2.096 178.256 176.094 0.111 0.000 1.047 173 V CA 1.188 63.535 62.300 0.079 0.000 1.035 173 V CB -0.559 31.308 31.823 0.073 0.000 0.658 173 V HN 0.129 nan 8.190 nan 0.000 0.452 174 F N 0.908 120.873 119.950 0.024 0.000 2.095 174 F HA -0.208 4.320 4.527 0.001 0.000 0.298 174 F C 2.225 178.051 175.800 0.043 0.000 1.104 174 F CA 2.014 60.040 58.000 0.043 0.000 1.232 174 F CB -0.473 38.550 39.000 0.038 0.000 0.987 174 F HN -0.033 nan 8.300 nan 0.000 0.475 175 V N 0.636 120.516 119.914 -0.056 0.000 2.343 175 V HA -0.302 3.820 4.120 0.003 0.000 0.247 175 V C 2.505 178.521 176.094 -0.130 0.000 1.051 175 V CA 2.031 64.221 62.300 -0.184 0.000 1.036 175 V CB -0.769 31.014 31.823 -0.066 0.000 0.654 175 V HN 0.379 nan 8.190 nan 0.000 0.451 176 Q N -0.325 119.443 119.800 -0.055 0.000 2.084 176 Q HA -0.263 4.079 4.340 0.003 0.000 0.202 176 Q C 2.237 178.223 176.000 -0.024 0.000 0.978 176 Q CA 1.940 57.727 55.803 -0.026 0.000 0.844 176 Q CB -0.416 28.320 28.738 -0.003 0.000 0.898 176 Q HN 0.755 nan 8.270 nan 0.000 0.426 177 Q N -0.600 119.174 119.800 -0.044 0.000 2.124 177 Q HA -0.192 4.150 4.340 0.003 0.000 0.202 177 Q C 1.869 177.837 176.000 -0.053 0.000 0.977 177 Q CA 1.119 56.905 55.803 -0.029 0.000 0.850 177 Q CB -0.106 28.617 28.738 -0.025 0.000 0.901 177 Q HN 0.349 nan 8.270 nan 0.000 0.429 178 Y N 0.046 120.149 120.300 -0.328 0.000 2.133 178 Y HA -0.190 4.362 4.550 0.003 0.000 0.287 178 Y C 2.125 177.913 175.900 -0.186 0.000 1.134 178 Y CA 1.745 59.635 58.100 -0.350 0.000 1.133 178 Y CB -0.506 37.562 38.460 -0.654 0.000 0.987 178 Y HN 0.221 nan 8.280 nan 0.000 0.502 179 A N -0.118 122.747 122.820 0.075 0.000 1.902 179 A HA -0.195 4.127 4.320 0.003 0.000 0.217 179 A C 1.966 179.548 177.584 -0.003 0.000 1.181 179 A CA 1.989 54.051 52.037 0.042 0.000 0.623 179 A CB -0.842 18.165 19.000 0.011 0.000 0.818 179 A HN 0.529 nan 8.150 nan 0.000 0.443 180 D N -0.540 119.869 120.400 0.015 0.000 2.144 180 D HA -0.092 4.549 4.640 0.003 0.000 0.199 180 D C 1.973 178.267 176.300 -0.010 0.000 0.984 180 D CA 1.791 55.822 54.000 0.051 0.000 0.834 180 D CB -0.475 40.410 40.800 0.142 0.000 0.955 180 D HN 0.426 nan 8.370 nan 0.000 0.465 181 T N 0.538 115.079 114.554 -0.021 0.000 2.777 181 T HA -0.083 4.269 4.350 0.003 0.000 0.266 181 T C 2.301 176.865 174.700 -0.225 0.000 1.040 181 T CA 0.697 62.707 62.100 -0.150 0.000 1.141 181 T CB -0.262 68.559 68.868 -0.078 0.000 0.868 181 T HN -0.016 nan 8.240 nan 0.000 0.444 182 V N 1.648 121.450 119.914 -0.186 0.000 2.295 182 V HA -0.194 3.928 4.120 0.003 0.000 0.246 182 V C 2.513 178.519 176.094 -0.146 0.000 1.049 182 V CA 1.668 63.876 62.300 -0.153 0.000 1.024 182 V CB -0.603 31.175 31.823 -0.074 0.000 0.648 182 V HN 0.435 nan 8.190 nan 0.000 0.447 183 K N -0.477 119.855 120.400 -0.114 0.000 2.020 183 K HA -0.288 4.034 4.320 0.003 0.000 0.212 183 K C 2.307 178.811 176.600 -0.160 0.000 1.050 183 K CA 2.436 58.662 56.287 -0.102 0.000 0.929 183 K CB -0.465 32.003 32.500 -0.054 0.000 0.714 183 K HN 0.551 nan 8.250 nan 0.000 0.443 184 Y N 1.358 121.436 120.300 -0.369 0.000 2.165 184 Y HA -0.189 4.362 4.550 0.001 0.000 0.286 184 Y C 1.675 177.314 175.900 -0.436 0.000 1.155 184 Y CA 1.605 59.414 58.100 -0.484 0.000 1.164 184 Y CB -0.191 37.673 38.460 -0.995 0.000 0.978 184 Y HN 0.048 nan 8.280 nan 0.000 0.513 185 L N -0.075 120.764 121.223 -0.641 0.000 2.156 185 L HA -0.138 4.204 4.340 0.003 0.000 0.208 185 L C 2.691 179.334 176.870 -0.378 0.000 1.095 185 L CA 1.321 55.745 54.840 -0.694 0.000 0.770 185 L CB -0.730 40.998 42.059 -0.551 0.000 0.914 185 L HN 0.399 nan 8.230 nan 0.000 0.439 186 S N -0.763 114.780 115.700 -0.261 0.000 2.406 186 S HA -0.130 4.342 4.470 0.003 0.000 0.224 186 S C 1.608 176.114 174.600 -0.157 0.000 1.030 186 S CA 0.406 58.515 58.200 -0.151 0.000 0.958 186 S CB -0.293 62.846 63.200 -0.101 0.000 0.811 186 S HN 0.395 nan 8.310 nan 0.000 0.489 187 E N 1.808 121.891 120.200 -0.195 0.000 2.510 187 E HA -0.006 4.345 4.350 0.003 0.000 0.202 187 E C 0.947 177.448 176.600 -0.165 0.000 1.072 187 E CA 0.128 56.437 56.400 -0.153 0.000 0.883 187 E CB -0.062 29.561 29.700 -0.129 0.000 0.818 187 E HN 0.748 nan 8.360 nan 0.000 0.548 188 E N 0.000 120.071 120.200 -0.215 0.000 2.725 188 E HA 0.000 4.352 4.350 0.003 0.000 0.291 188 E CA 0.000 56.298 56.400 -0.170 0.000 0.976 188 E CB 0.000 29.602 29.700 -0.164 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440