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 3m4f_1_D DATA FIRST_RESID 25 DATA SEQUENCE NPGGIDYVQN YNGDVADFQY NEGAGTYTCG WDGSTDFVVG LGWSTGAARD DATA SEQUENCE ITYSATYNAG GSGSYLAVYG WVNSPQAEYY IVESYGDYNP cSNAEGLGTL DATA SEQUENCE ESDGSTYTVc TDTRTNEPSI TGTSTFTQYW SVRQSERTSG TVTVGNHFNY DATA SEQUENCE WAQHGFGDSY NFQVMAVEAF SGSGSASVSV S 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 25 N HA 0.000 nan 4.740 nan 0.000 0.220 25 N C 0.000 175.561 175.510 0.085 0.000 1.280 25 N CA 0.000 53.086 53.050 0.061 0.000 0.885 25 N CB 0.000 38.509 38.487 0.037 0.000 1.341 26 P HA 0.144 nan 4.420 nan 0.000 0.262 26 P C 0.828 178.239 177.300 0.186 0.000 1.182 26 P CA 0.877 64.047 63.100 0.117 0.000 0.761 26 P CB 0.142 31.905 31.700 0.104 0.000 0.795 27 G N 2.976 111.918 108.800 0.236 0.000 2.244 27 G HA2 -0.170 3.790 3.960 0.000 0.000 0.274 27 G HA3 -0.170 3.790 3.960 0.000 0.000 0.274 27 G C 0.917 176.133 174.900 0.526 0.000 1.002 27 G CA 0.733 46.058 45.100 0.375 0.000 0.740 27 G HN 1.121 nan 8.290 nan 0.000 0.516 28 G N -1.318 107.690 108.800 0.346 0.000 2.143 28 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 28 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 28 G C 0.469 175.530 174.900 0.269 0.000 0.991 28 G CA 0.238 45.544 45.100 0.343 0.000 0.689 28 G HN 1.356 nan 8.290 nan 0.000 0.522 29 I N 1.306 121.876 120.570 0.001 0.000 2.826 29 I HA 0.189 4.359 4.170 0.000 0.000 0.295 29 I C 1.023 177.032 176.117 -0.181 0.000 1.213 29 I CA 1.406 62.429 61.300 -0.462 0.000 1.436 29 I CB 0.629 38.391 38.000 -0.397 0.000 1.348 29 I HN 0.385 nan 8.210 nan 0.000 0.570 30 D N 4.618 124.919 120.400 -0.165 0.000 2.602 30 D HA 0.054 4.694 4.640 0.000 0.000 0.265 30 D C -0.668 175.677 176.300 0.075 0.000 1.454 30 D CA -0.251 53.754 54.000 0.009 0.000 0.795 30 D CB -0.138 40.719 40.800 0.096 0.000 1.140 30 D HN 0.322 nan 8.370 nan 0.000 0.486 31 Y N 0.408 120.613 120.300 -0.159 0.000 2.470 31 Y HA 0.566 5.116 4.550 0.000 0.000 0.341 31 Y C -1.686 174.093 175.900 -0.201 0.000 1.021 31 Y CA -1.059 56.957 58.100 -0.139 0.000 1.025 31 Y CB 2.279 40.696 38.460 -0.072 0.000 1.266 31 Y HN -0.161 nan 8.280 nan 0.000 0.448 32 V N 5.597 125.073 119.914 -0.731 0.000 2.378 32 V HA 0.317 4.437 4.120 0.000 0.000 0.288 32 V C -0.721 174.905 176.094 -0.779 0.000 1.016 32 V CA -0.779 61.138 62.300 -0.637 0.000 0.840 32 V CB 1.331 32.703 31.823 -0.752 0.000 0.994 32 V HN 0.685 nan 8.190 nan 0.000 0.431 33 Q N 4.301 123.827 119.800 -0.456 0.000 2.296 33 Q HA 0.373 4.713 4.340 0.000 0.000 0.257 33 Q C -0.506 175.258 176.000 -0.393 0.000 0.942 33 Q CA 0.322 55.899 55.803 -0.378 0.000 0.939 33 Q CB 0.827 29.469 28.738 -0.159 0.000 1.198 33 Q HN 0.710 nan 8.270 nan 0.000 0.429 34 N N 4.305 122.835 118.700 -0.283 0.000 2.707 34 N HA 0.097 4.837 4.740 0.000 0.000 0.249 34 N C -2.321 173.157 175.510 -0.053 0.000 1.299 34 N CA -0.408 52.529 53.050 -0.189 0.000 0.769 34 N CB 0.169 38.623 38.487 -0.055 0.000 1.236 34 N HN 0.583 nan 8.380 nan 0.000 0.524 35 Y N 3.278 123.494 120.300 -0.139 0.000 2.434 35 Y HA 0.371 4.921 4.550 0.000 0.000 0.341 35 Y C 0.330 176.241 175.900 0.019 0.000 0.965 35 Y CA -0.379 57.696 58.100 -0.043 0.000 1.205 35 Y CB 0.282 38.736 38.460 -0.010 0.000 1.121 35 Y HN 0.429 nan 8.280 nan 0.000 0.507 36 N N 3.020 121.432 118.700 -0.480 0.000 2.725 36 N HA -0.191 4.549 4.740 0.000 0.000 0.249 36 N C 1.192 176.600 175.510 -0.170 0.000 1.103 36 N CA 1.073 53.898 53.050 -0.376 0.000 0.707 36 N CB -1.054 37.111 38.487 -0.535 0.000 1.043 36 N HN 0.987 nan 8.380 nan 0.000 0.553 37 G N 0.816 109.546 108.800 -0.115 0.000 2.470 37 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 37 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 37 G C 1.270 176.140 174.900 -0.049 0.000 1.121 37 G CA 1.154 46.209 45.100 -0.076 0.000 0.766 37 G HN 0.645 nan 8.290 nan 0.000 0.553 38 D N 0.613 120.985 120.400 -0.046 0.000 2.218 38 D HA -0.093 4.547 4.640 0.000 0.000 0.204 38 D C 2.147 178.409 176.300 -0.064 0.000 0.976 38 D CA 0.622 54.602 54.000 -0.032 0.000 0.853 38 D CB -0.569 40.214 40.800 -0.027 0.000 0.939 38 D HN 0.230 nan 8.370 nan 0.000 0.481 39 V N 0.377 120.223 119.914 -0.112 0.000 3.306 39 V HA 0.111 4.231 4.120 0.000 0.000 0.264 39 V C 1.925 177.887 176.094 -0.219 0.000 1.149 39 V CA 1.206 63.441 62.300 -0.109 0.000 1.143 39 V CB -0.092 31.700 31.823 -0.052 0.000 0.767 39 V HN 0.425 nan 8.190 nan 0.000 0.476 40 A N -0.848 121.743 122.820 -0.382 0.000 2.594 40 A HA 0.310 4.630 4.320 0.000 0.000 0.287 40 A C 0.743 178.269 177.584 -0.097 0.000 1.227 40 A CA 0.389 52.135 52.037 -0.485 0.000 0.952 40 A CB -0.146 17.981 19.000 -1.456 0.000 1.161 40 A HN 0.439 nan 8.150 nan 0.000 0.524 41 D N -1.060 119.327 120.400 -0.021 0.000 2.702 41 D HA -0.237 4.404 4.640 0.000 0.000 0.233 41 D C -0.392 175.987 176.300 0.131 0.000 1.164 41 D CA 0.593 54.621 54.000 0.046 0.000 0.638 41 D CB -1.758 39.067 40.800 0.042 0.000 1.041 41 D HN 0.422 nan 8.370 nan 0.000 0.422 42 F N 1.474 121.414 119.950 -0.017 0.000 2.506 42 F HA 0.367 4.894 4.527 0.000 0.000 0.371 42 F C -0.012 175.857 175.800 0.116 0.000 1.078 42 F CA -0.067 57.968 58.000 0.058 0.000 1.195 42 F CB 0.481 39.482 39.000 0.003 0.000 1.099 42 F HN -0.038 nan 8.300 nan 0.000 0.548 43 Q N 7.264 126.904 119.800 -0.267 0.000 2.375 43 Q HA 0.380 4.720 4.340 0.000 0.000 0.271 43 Q C -1.386 174.413 176.000 -0.334 0.000 1.074 43 Q CA -0.651 54.944 55.803 -0.346 0.000 0.808 43 Q CB 2.604 31.250 28.738 -0.153 0.000 1.327 43 Q HN 0.792 nan 8.270 nan 0.000 0.441 44 Y N -1.267 118.788 120.300 -0.408 0.000 2.625 44 Y HA 0.715 5.265 4.550 0.000 0.000 0.338 44 Y C -1.068 174.765 175.900 -0.111 0.000 1.123 44 Y CA -1.167 56.797 58.100 -0.226 0.000 1.046 44 Y CB 1.713 39.963 38.460 -0.349 0.000 1.299 44 Y HN 0.483 nan 8.280 nan 0.000 0.464 45 N N 1.633 120.393 118.700 0.101 0.000 2.607 45 N HA 0.138 4.878 4.740 0.000 0.000 0.271 45 N C -0.097 175.507 175.510 0.157 0.000 1.142 45 N CA -0.276 52.801 53.050 0.045 0.000 0.810 45 N CB 1.484 39.972 38.487 0.002 0.000 1.306 45 N HN 1.044 nan 8.380 nan 0.000 0.536 46 E N 2.105 122.432 120.200 0.212 0.000 2.085 46 E HA -0.131 4.219 4.350 0.000 0.000 0.194 46 E C 1.472 178.117 176.600 0.074 0.000 0.994 46 E CA 1.696 58.177 56.400 0.135 0.000 0.801 46 E CB 0.032 29.803 29.700 0.117 0.000 0.743 46 E HN 0.750 nan 8.360 nan 0.000 0.453 47 G N 0.042 108.878 108.800 0.061 0.000 2.422 47 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 47 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 47 G C 1.429 176.358 174.900 0.048 0.000 1.140 47 G CA 0.696 45.823 45.100 0.046 0.000 0.775 47 G HN 0.361 nan 8.290 nan 0.000 0.545 48 A N -0.340 122.511 122.820 0.052 0.000 2.238 48 A HA 0.485 4.805 4.320 0.000 0.000 0.210 48 A C 1.934 179.561 177.584 0.072 0.000 1.179 48 A CA 1.188 53.257 52.037 0.053 0.000 0.827 48 A CB -0.339 18.686 19.000 0.041 0.000 0.856 48 A HN 1.525 nan 8.150 nan 0.000 0.488 49 G N 0.484 109.336 108.800 0.087 0.000 2.273 49 G HA2 -0.198 3.762 3.960 0.000 0.000 0.280 49 G HA3 -0.198 3.762 3.960 0.000 0.000 0.280 49 G C 0.310 175.300 174.900 0.149 0.000 1.047 49 G CA 0.892 46.057 45.100 0.107 0.000 0.869 49 G HN 1.510 nan 8.290 nan 0.000 0.502 50 T N -2.085 112.567 114.554 0.163 0.000 2.908 50 T HA 0.837 5.187 4.350 0.000 0.000 0.290 50 T C -0.483 174.391 174.700 0.290 0.000 1.034 50 T CA -0.321 61.869 62.100 0.150 0.000 1.010 50 T CB 2.743 71.657 68.868 0.076 0.000 1.068 50 T HN 1.587 nan 8.240 nan 0.000 0.481 51 Y N -1.443 118.955 120.300 0.164 0.000 2.638 51 Y HA 0.783 5.333 4.550 0.000 0.000 0.335 51 Y C -0.767 175.257 175.900 0.207 0.000 1.155 51 Y CA -1.140 57.077 58.100 0.195 0.000 1.046 51 Y CB 1.109 39.793 38.460 0.374 0.000 1.303 51 Y HN 1.009 nan 8.280 nan 0.000 0.460 52 T N -0.467 114.318 114.554 0.385 0.000 2.906 52 T HA 0.818 5.168 4.350 0.000 0.000 0.295 52 T C -0.683 174.303 174.700 0.477 0.000 1.075 52 T CA -0.412 61.875 62.100 0.312 0.000 1.005 52 T CB 1.188 70.150 68.868 0.156 0.000 1.136 52 T HN 1.677 nan 8.240 nan 0.000 0.498 53 C N -0.818 118.749 119.300 0.444 0.000 3.239 53 C HA 1.044 5.504 4.460 0.000 0.000 0.317 53 C C -0.015 175.212 174.990 0.395 0.000 1.310 53 C CA -0.432 58.848 59.018 0.436 0.000 1.371 53 C CB 1.042 29.088 27.740 0.509 0.000 1.714 53 C HN 1.524 nan 8.230 nan 0.000 0.473 54 G N 0.452 109.443 108.800 0.318 0.000 2.753 54 G HA2 0.760 4.720 3.960 0.000 0.000 0.295 54 G HA3 0.760 4.720 3.960 0.000 0.000 0.295 54 G C -1.455 173.578 174.900 0.223 0.000 1.437 54 G CA -0.396 44.804 45.100 0.168 0.000 1.094 54 G HN 1.702 nan 8.290 nan 0.000 0.540 55 W N 1.092 122.395 121.300 0.004 0.000 3.031 55 W HA 0.837 5.497 4.660 0.000 0.000 0.337 55 W C -1.582 174.953 176.519 0.027 0.000 1.187 55 W CA -1.355 55.990 57.345 0.000 0.000 1.166 55 W CB 2.312 31.847 29.460 0.125 0.000 1.437 55 W HN 0.462 nan 8.180 nan 0.000 0.551 56 D N 0.963 121.483 120.400 0.200 0.000 2.362 56 D HA 0.435 5.076 4.640 0.000 0.000 0.228 56 D C -0.457 175.929 176.300 0.144 0.000 1.326 56 D CA 0.339 54.395 54.000 0.092 0.000 0.927 56 D CB 0.687 41.479 40.800 -0.014 0.000 1.501 56 D HN 1.020 nan 8.370 nan 0.000 0.519 57 G N -0.019 108.906 108.800 0.208 0.000 2.322 57 G HA2 0.353 4.313 3.960 0.000 0.000 0.295 57 G HA3 0.353 4.313 3.960 0.000 0.000 0.295 57 G C -0.471 174.533 174.900 0.173 0.000 1.369 57 G CA -0.542 44.657 45.100 0.164 0.000 0.821 57 G HN 0.013 nan 8.290 nan 0.000 0.536 58 S N -0.177 115.604 115.700 0.135 0.000 2.664 58 S HA 0.376 4.846 4.470 0.000 0.000 0.245 58 S C 0.298 174.981 174.600 0.138 0.000 1.019 58 S CA -0.041 58.235 58.200 0.127 0.000 0.996 58 S CB 0.663 63.920 63.200 0.095 0.000 0.878 58 S HN 0.641 nan 8.310 nan 0.000 0.493 59 T N 2.491 117.139 114.554 0.157 0.000 2.824 59 T HA 0.298 4.648 4.350 0.000 0.000 0.280 59 T C -0.513 174.304 174.700 0.196 0.000 0.995 59 T CA -0.542 61.648 62.100 0.150 0.000 1.009 59 T CB 1.428 70.365 68.868 0.115 0.000 0.955 59 T HN 0.161 nan 8.240 nan 0.000 0.452 60 D N 1.977 122.490 120.400 0.187 0.000 2.389 60 D HA 0.416 5.056 4.640 0.000 0.000 0.247 60 D C -0.650 175.763 176.300 0.189 0.000 1.128 60 D CA -0.104 54.010 54.000 0.190 0.000 0.884 60 D CB 0.272 41.225 40.800 0.255 0.000 1.194 60 D HN 0.385 nan 8.370 nan 0.000 0.441 61 F N 1.161 121.137 119.950 0.043 0.000 2.599 61 F HA 0.706 5.233 4.527 0.000 0.000 0.311 61 F C -1.750 174.061 175.800 0.018 0.000 1.076 61 F CA -1.182 56.794 58.000 -0.040 0.000 0.937 61 F CB 1.180 40.086 39.000 -0.156 0.000 1.282 61 F HN 0.050 nan 8.300 nan 0.000 0.460 62 V N 3.375 123.411 119.914 0.204 0.000 2.569 62 V HA 0.709 4.829 4.120 0.000 0.000 0.301 62 V C -0.764 175.275 176.094 -0.092 0.000 1.044 62 V CA -0.591 61.682 62.300 -0.045 0.000 0.874 62 V CB 1.494 33.185 31.823 -0.220 0.000 1.002 62 V HN 1.031 nan 8.190 nan 0.000 0.424 63 V N 1.734 121.507 119.914 -0.235 0.000 2.962 63 V HA 1.161 5.281 4.120 0.000 0.000 0.313 63 V C 0.041 175.686 176.094 -0.749 0.000 1.099 63 V CA 0.248 62.101 62.300 -0.744 0.000 0.971 63 V CB 1.572 32.572 31.823 -1.372 0.000 1.028 63 V HN 1.421 nan 8.190 nan 0.000 0.430 64 G N 1.824 110.062 108.800 -0.937 0.000 2.367 64 G HA2 0.423 4.383 3.960 0.000 0.000 0.272 64 G HA3 0.423 4.383 3.960 0.000 0.000 0.272 64 G C -2.050 172.576 174.900 -0.456 0.000 1.271 64 G CA -0.484 43.991 45.100 -1.040 0.000 0.893 64 G HN 1.007 nan 8.290 nan 0.000 0.485 65 L N 0.032 121.142 121.223 -0.189 0.000 2.371 65 L HA 0.861 5.201 4.340 0.000 0.000 0.262 65 L C 0.809 177.627 176.870 -0.088 0.000 1.006 65 L CA 0.030 54.832 54.840 -0.065 0.000 0.818 65 L CB 2.021 44.111 42.059 0.052 0.000 1.354 65 L HN 1.449 nan 8.230 nan 0.000 0.415 66 G N -0.064 108.594 108.800 -0.237 0.000 2.623 66 G HA2 0.195 4.155 3.960 0.000 0.000 0.085 66 G HA3 0.195 4.155 3.960 0.000 0.000 0.085 66 G C -2.290 172.213 174.900 -0.661 0.000 1.116 66 G CA -0.425 44.298 45.100 -0.629 0.000 1.200 66 G HN 0.402 nan 8.290 nan 0.000 0.556 67 W N 1.464 122.871 121.300 0.178 0.000 2.883 67 W HA 0.457 5.117 4.660 0.000 0.000 0.335 67 W C 1.097 177.602 176.519 -0.023 0.000 1.083 67 W CA 0.079 57.492 57.345 0.113 0.000 1.233 67 W CB 1.994 31.505 29.460 0.085 0.000 1.412 67 W HN 0.700 nan 8.180 nan 0.000 0.490 68 S N 0.423 116.209 115.700 0.144 0.000 2.453 68 S HA -0.022 4.448 4.470 0.000 0.000 0.231 68 S C 0.584 175.197 174.600 0.022 0.000 1.005 68 S CA 0.829 58.972 58.200 -0.094 0.000 0.949 68 S CB -0.128 63.134 63.200 0.104 0.000 0.774 68 S HN 0.322 nan 8.310 nan 0.000 0.510 69 T N 1.908 116.547 114.554 0.141 0.000 2.847 69 T HA 0.656 5.006 4.350 0.000 0.000 0.291 69 T C 0.332 175.133 174.700 0.167 0.000 0.998 69 T CA -0.476 61.709 62.100 0.142 0.000 0.967 69 T CB 1.417 70.362 68.868 0.128 0.000 0.954 69 T HN 0.374 nan 8.240 nan 0.000 0.441 70 G N 1.722 110.624 108.800 0.170 0.000 2.634 70 G HA2 0.660 4.620 3.960 0.000 0.000 0.255 70 G HA3 0.660 4.620 3.960 0.000 0.000 0.255 70 G C -0.497 174.347 174.900 -0.093 0.000 1.205 70 G CA -0.241 44.911 45.100 0.086 0.000 0.884 70 G HN 1.042 nan 8.290 nan 0.000 0.549 71 A N -1.177 121.466 122.820 -0.294 0.000 2.586 71 A HA 0.728 5.048 4.320 0.000 0.000 0.290 71 A C 0.152 177.518 177.584 -0.364 0.000 1.086 71 A CA 0.037 51.868 52.037 -0.343 0.000 0.665 71 A CB 0.540 19.429 19.000 -0.185 0.000 1.279 71 A HN 2.041 nan 8.150 nan 0.000 0.423 72 A N 0.986 123.660 122.820 -0.243 0.000 3.004 72 A HA 0.447 4.767 4.320 0.000 0.000 0.252 72 A C 0.766 178.149 177.584 -0.335 0.000 1.802 72 A CA 0.247 52.066 52.037 -0.364 0.000 1.424 72 A CB -1.219 17.706 19.000 -0.124 0.000 1.005 72 A HN 0.770 nan 8.150 nan 0.000 0.631 73 R N -0.455 119.807 120.500 -0.396 0.000 2.532 73 R HA 0.519 4.859 4.340 0.000 0.000 0.272 73 R C -1.496 174.620 176.300 -0.307 0.000 1.032 73 R CA -0.855 55.034 56.100 -0.351 0.000 1.089 73 R CB 0.538 30.538 30.300 -0.499 0.000 1.098 73 R HN 0.101 nan 8.270 nan 0.000 0.526 74 D N 1.474 121.748 120.400 -0.210 0.000 2.317 74 D HA 0.251 4.891 4.640 0.000 0.000 0.252 74 D C -0.376 175.877 176.300 -0.079 0.000 1.174 74 D CA -0.042 53.882 54.000 -0.126 0.000 0.866 74 D CB 0.843 41.599 40.800 -0.072 0.000 1.127 74 D HN 0.381 nan 8.370 nan 0.000 0.467 75 I N 2.232 122.799 120.570 -0.006 0.000 2.330 75 I HA 0.161 4.331 4.170 0.000 0.000 0.289 75 I C 0.286 176.551 176.117 0.246 0.000 1.001 75 I CA -0.389 61.001 61.300 0.151 0.000 1.193 75 I CB 1.266 39.387 38.000 0.203 0.000 1.345 75 I HN 0.059 nan 8.210 nan 0.000 0.461 76 T N 6.133 120.836 114.554 0.249 0.000 2.829 76 T HA 0.555 4.905 4.350 0.000 0.000 0.282 76 T C -0.815 174.053 174.700 0.279 0.000 0.990 76 T CA -0.311 61.902 62.100 0.188 0.000 1.028 76 T CB 0.838 69.765 68.868 0.099 0.000 0.951 76 T HN 0.479 nan 8.240 nan 0.000 0.460 77 Y N -0.455 119.914 120.300 0.114 0.000 2.571 77 Y HA 0.794 5.344 4.550 0.000 0.000 0.341 77 Y C -0.734 175.214 175.900 0.080 0.000 1.076 77 Y CA -1.255 56.910 58.100 0.108 0.000 1.029 77 Y CB 1.443 39.978 38.460 0.125 0.000 1.308 77 Y HN 0.516 nan 8.280 nan 0.000 0.461 78 S N 1.678 117.453 115.700 0.126 0.000 2.614 78 S HA 0.910 5.380 4.470 0.000 0.000 0.288 78 S C -1.396 173.305 174.600 0.169 0.000 1.137 78 S CA 0.053 58.289 58.200 0.061 0.000 0.992 78 S CB 0.773 63.983 63.200 0.017 0.000 1.026 78 S HN 1.419 nan 8.310 nan 0.000 0.486 79 A N 3.141 126.086 122.820 0.208 0.000 2.475 79 A HA 0.803 5.123 4.320 0.000 0.000 0.301 79 A C -0.560 177.133 177.584 0.183 0.000 1.059 79 A CA -0.689 51.467 52.037 0.197 0.000 0.710 79 A CB 1.734 20.885 19.000 0.251 0.000 1.288 79 A HN 0.624 nan 8.150 nan 0.000 0.408 80 T N 1.859 116.511 114.554 0.164 0.000 2.743 80 T HA 0.495 4.845 4.350 0.000 0.000 0.292 80 T C -1.453 173.400 174.700 0.255 0.000 0.972 80 T CA 0.299 62.498 62.100 0.165 0.000 0.967 80 T CB 0.094 69.022 68.868 0.099 0.000 0.926 80 T HN 0.521 nan 8.240 nan 0.000 0.459 81 Y N 4.127 124.499 120.300 0.120 0.000 2.373 81 Y HA 0.396 4.946 4.550 0.000 0.000 0.327 81 Y C -0.964 175.015 175.900 0.133 0.000 1.036 81 Y CA -1.247 56.955 58.100 0.170 0.000 1.265 81 Y CB 0.748 39.326 38.460 0.197 0.000 1.108 81 Y HN 0.477 nan 8.280 nan 0.000 0.471 82 N N 5.165 123.714 118.700 -0.250 0.000 2.626 82 N HA 0.501 5.241 4.740 0.000 0.000 0.242 82 N C -0.424 174.837 175.510 -0.415 0.000 1.005 82 N CA 0.141 53.019 53.050 -0.286 0.000 0.905 82 N CB 1.723 40.102 38.487 -0.180 0.000 1.128 82 N HN 0.708 nan 8.380 nan 0.000 0.512 83 A N 0.603 123.163 122.820 -0.435 0.000 2.605 83 A HA 0.352 4.672 4.320 0.000 0.000 0.292 83 A C 0.962 178.472 177.584 -0.124 0.000 1.055 83 A CA -0.446 51.437 52.037 -0.256 0.000 0.969 83 A CB 0.012 18.835 19.000 -0.294 0.000 1.236 83 A HN 0.436 nan 8.150 nan 0.000 0.534 84 G N -0.533 108.187 108.800 -0.134 0.000 2.225 84 G HA2 0.449 4.409 3.960 0.000 0.000 0.245 84 G HA3 0.449 4.409 3.960 0.000 0.000 0.245 84 G C 1.258 176.124 174.900 -0.056 0.000 1.249 84 G CA 0.515 45.568 45.100 -0.078 0.000 0.919 84 G HN 1.678 nan 8.290 nan 0.000 0.486 85 G N 0.629 109.416 108.800 -0.022 0.000 2.184 85 G HA2 -0.196 3.764 3.960 0.000 0.000 0.264 85 G HA3 -0.196 3.764 3.960 0.000 0.000 0.264 85 G C 0.622 175.524 174.900 0.004 0.000 0.975 85 G CA 0.855 45.950 45.100 -0.008 0.000 0.642 85 G HN 1.546 nan 8.290 nan 0.000 0.536 86 S N -0.338 115.371 115.700 0.014 0.000 2.537 86 S HA 0.663 5.133 4.470 0.000 0.000 0.301 86 S C 0.689 175.239 174.600 -0.084 0.000 1.092 86 S CA 0.493 58.709 58.200 0.026 0.000 1.048 86 S CB 1.358 64.684 63.200 0.210 0.000 1.053 86 S HN 1.495 nan 8.310 nan 0.000 0.501 87 G N 2.164 110.769 108.800 -0.326 0.000 2.508 87 G HA2 0.467 4.427 3.960 0.000 0.000 0.301 87 G HA3 0.467 4.427 3.960 0.000 0.000 0.301 87 G C -0.332 173.763 174.900 -1.342 0.000 0.965 87 G CA -0.168 44.431 45.100 -0.834 0.000 1.339 87 G HN 0.691 nan 8.290 nan 0.000 0.455 88 S N 1.570 116.823 115.700 -0.746 0.000 2.537 88 S HA 0.707 5.177 4.470 0.000 0.000 0.271 88 S C -1.717 172.721 174.600 -0.270 0.000 1.148 88 S CA -0.705 57.154 58.200 -0.569 0.000 0.868 88 S CB 0.945 64.082 63.200 -0.105 0.000 1.115 88 S HN 0.423 nan 8.310 nan 0.000 0.461 89 Y N 1.723 122.145 120.300 0.202 0.000 2.499 89 Y HA 0.705 5.256 4.550 0.000 0.000 0.347 89 Y C -0.541 175.392 175.900 0.055 0.000 0.987 89 Y CA -1.176 57.072 58.100 0.246 0.000 1.044 89 Y CB 1.415 40.037 38.460 0.270 0.000 1.245 89 Y HN 0.553 nan 8.280 nan 0.000 0.461 90 L N 2.877 124.061 121.223 -0.066 0.000 2.276 90 L HA 0.932 5.272 4.340 0.000 0.000 0.286 90 L C -0.781 176.047 176.870 -0.071 0.000 1.024 90 L CA -0.465 54.161 54.840 -0.356 0.000 0.826 90 L CB 0.189 41.663 42.059 -0.976 0.000 1.211 90 L HN 0.742 nan 8.230 nan 0.000 0.422 91 A N 4.146 126.984 122.820 0.029 0.000 2.574 91 A HA 0.669 4.989 4.320 0.000 0.000 0.297 91 A C -1.262 176.387 177.584 0.109 0.000 1.062 91 A CA -0.659 51.450 52.037 0.121 0.000 0.686 91 A CB 1.319 20.520 19.000 0.334 0.000 1.285 91 A HN 0.358 nan 8.150 nan 0.000 0.403 92 V N 2.011 121.983 119.914 0.096 0.000 2.585 92 V HA 0.264 4.384 4.120 0.000 0.000 0.296 92 V C -0.339 175.851 176.094 0.160 0.000 1.035 92 V CA 0.670 63.058 62.300 0.147 0.000 1.084 92 V CB 0.263 32.161 31.823 0.124 0.000 0.953 92 V HN 0.830 nan 8.190 nan 0.000 0.483 93 Y N 3.471 123.727 120.300 -0.074 0.000 2.457 93 Y HA 0.777 5.327 4.550 0.000 0.000 0.343 93 Y C 0.066 175.681 175.900 -0.475 0.000 0.994 93 Y CA 0.018 57.877 58.100 -0.401 0.000 1.031 93 Y CB 2.030 40.291 38.460 -0.330 0.000 1.246 93 Y HN 0.830 nan 8.280 nan 0.000 0.449 94 G N 2.504 110.180 108.800 -1.874 0.000 2.488 94 G HA2 0.406 4.366 3.960 0.000 0.000 0.301 94 G HA3 0.406 4.366 3.960 0.000 0.000 0.301 94 G C -2.519 171.339 174.900 -1.736 0.000 1.339 94 G CA -0.892 43.226 45.100 -1.637 0.000 0.803 94 G HN 0.550 nan 8.290 nan 0.000 0.482 95 W N -1.138 119.519 121.300 -1.071 0.000 2.962 95 W HA 0.694 5.354 4.660 0.000 0.000 0.341 95 W C -0.546 175.864 176.519 -0.181 0.000 1.155 95 W CA -0.696 56.282 57.345 -0.612 0.000 1.165 95 W CB 2.401 31.408 29.460 -0.755 0.000 1.435 95 W HN 0.333 nan 8.180 nan 0.000 0.546 96 V N 2.494 122.475 119.914 0.112 0.000 2.604 96 V HA 0.215 4.335 4.120 0.000 0.000 0.305 96 V C 0.379 176.446 176.094 -0.046 0.000 1.043 96 V CA -0.708 61.551 62.300 -0.067 0.000 0.888 96 V CB 1.827 33.417 31.823 -0.388 0.000 0.995 96 V HN 0.620 nan 8.190 nan 0.000 0.429 97 N N 1.597 120.231 118.700 -0.109 0.000 2.216 97 N HA -0.019 4.721 4.740 0.000 0.000 0.183 97 N C 0.576 176.042 175.510 -0.075 0.000 1.017 97 N CA 0.910 53.911 53.050 -0.082 0.000 0.861 97 N CB 0.373 38.799 38.487 -0.101 0.000 0.986 97 N HN 0.609 nan 8.380 nan 0.000 0.428 98 S N 0.426 116.047 115.700 -0.131 0.000 2.652 98 S HA 0.404 4.874 4.470 0.000 0.000 0.273 98 S C -2.927 171.578 174.600 -0.158 0.000 1.172 98 S CA -1.170 56.966 58.200 -0.108 0.000 1.009 98 S CB 1.367 64.510 63.200 -0.095 0.000 1.094 98 S HN -0.188 nan 8.310 nan 0.000 0.471 99 P HA 0.173 nan 4.420 nan 0.000 0.272 99 P C -0.788 176.514 177.300 0.004 0.000 1.223 99 P CA -0.291 62.792 63.100 -0.029 0.000 0.784 99 P CB 0.325 32.031 31.700 0.009 0.000 0.923 100 Q N 1.029 120.875 119.800 0.076 0.000 2.289 100 Q HA 0.431 4.771 4.340 0.000 0.000 0.273 100 Q C -0.962 175.175 176.000 0.229 0.000 1.029 100 Q CA -0.045 55.851 55.803 0.155 0.000 0.896 100 Q CB 0.082 28.947 28.738 0.211 0.000 1.182 100 Q HN 0.566 nan 8.270 nan 0.000 0.385 101 A N 4.301 127.228 122.820 0.179 0.000 2.520 101 A HA 0.427 4.747 4.320 0.000 0.000 0.298 101 A C -1.530 175.878 177.584 -0.293 0.000 1.051 101 A CA -0.709 51.406 52.037 0.129 0.000 0.690 101 A CB 1.811 20.989 19.000 0.298 0.000 1.281 101 A HN 0.795 nan 8.150 nan 0.000 0.402 102 E N 1.068 120.881 120.200 -0.644 0.000 2.171 102 E HA 0.630 4.980 4.350 0.000 0.000 0.271 102 E C -1.669 174.492 176.600 -0.731 0.000 0.916 102 E CA -0.540 55.018 56.400 -1.403 0.000 0.774 102 E CB 1.203 29.868 29.700 -1.725 0.000 1.128 102 E HN 0.702 nan 8.360 nan 0.000 0.403 103 Y N 1.816 121.606 120.300 -0.849 0.000 2.512 103 Y HA 0.618 5.168 4.550 0.000 0.000 0.348 103 Y C -1.961 173.593 175.900 -0.576 0.000 0.990 103 Y CA -1.157 56.549 58.100 -0.656 0.000 1.033 103 Y CB 0.965 39.102 38.460 -0.539 0.000 1.259 103 Y HN 0.318 nan 8.280 nan 0.000 0.461 104 Y N 2.721 122.851 120.300 -0.284 0.000 2.442 104 Y HA 0.644 5.194 4.550 0.000 0.000 0.344 104 Y C -0.827 175.195 175.900 0.203 0.000 0.976 104 Y CA -1.442 56.610 58.100 -0.079 0.000 1.040 104 Y CB 2.300 40.562 38.460 -0.330 0.000 1.228 104 Y HN 0.615 nan 8.280 nan 0.000 0.451 105 I N 3.924 124.693 120.570 0.333 0.000 2.428 105 I HA 0.295 4.465 4.170 0.000 0.000 0.279 105 I C -0.931 175.318 176.117 0.221 0.000 1.040 105 I CA -0.726 60.666 61.300 0.154 0.000 1.171 105 I CB 0.862 38.703 38.000 -0.265 0.000 1.312 105 I HN 0.257 nan 8.210 nan 0.000 0.470 106 V N 6.660 126.759 119.914 0.310 0.000 2.427 106 V HA 0.128 4.248 4.120 0.000 0.000 0.268 106 V C 1.117 177.389 176.094 0.297 0.000 1.046 106 V CA -0.116 62.349 62.300 0.275 0.000 0.970 106 V CB 0.873 32.812 31.823 0.193 0.000 1.001 106 V HN 0.663 nan 8.190 nan 0.000 0.476 107 E N 2.099 122.424 120.200 0.208 0.000 2.216 107 E HA 0.154 4.504 4.350 0.000 0.000 0.192 107 E C 0.447 177.166 176.600 0.198 0.000 0.973 107 E CA 0.413 56.930 56.400 0.195 0.000 0.851 107 E CB 0.765 30.526 29.700 0.102 0.000 0.804 107 E HN 0.598 nan 8.360 nan 0.000 0.477 108 S N -0.801 115.019 115.700 0.201 0.000 2.537 108 S HA 0.527 4.997 4.470 0.000 0.000 0.271 108 S C -1.596 173.276 174.600 0.453 0.000 1.148 108 S CA -0.840 57.511 58.200 0.252 0.000 0.868 108 S CB 1.152 64.476 63.200 0.207 0.000 1.115 108 S HN 0.192 nan 8.310 nan 0.000 0.461 109 Y N -1.134 119.391 120.300 0.374 0.000 2.670 109 Y HA 0.870 5.420 4.550 0.000 0.000 0.334 109 Y C 0.371 176.468 175.900 0.327 0.000 1.185 109 Y CA -0.727 57.630 58.100 0.427 0.000 1.053 109 Y CB 0.184 38.894 38.460 0.417 0.000 1.298 109 Y HN 0.682 nan 8.280 nan 0.000 0.459 110 G N 0.230 109.239 108.800 0.349 0.000 3.372 110 G HA2 0.100 4.060 3.960 0.000 0.000 0.178 110 G HA3 0.100 4.060 3.960 0.000 0.000 0.178 110 G C -0.100 174.907 174.900 0.178 0.000 1.817 110 G CA 0.355 45.542 45.100 0.145 0.000 0.996 110 G HN 0.642 nan 8.290 nan 0.000 0.559 111 D N -1.299 119.212 120.400 0.184 0.000 2.289 111 D HA 0.064 4.704 4.640 0.000 0.000 0.207 111 D C -0.338 176.160 176.300 0.329 0.000 0.966 111 D CA 0.443 54.563 54.000 0.201 0.000 0.868 111 D CB 0.180 41.066 40.800 0.143 0.000 0.943 111 D HN 0.145 nan 8.370 nan 0.000 0.514 112 Y N 1.493 121.953 120.300 0.266 0.000 2.356 112 Y HA 0.281 4.831 4.550 0.000 0.000 0.334 112 Y C -0.355 175.654 175.900 0.181 0.000 0.958 112 Y CA -1.218 57.015 58.100 0.221 0.000 1.196 112 Y CB 0.458 39.073 38.460 0.258 0.000 1.137 112 Y HN -0.304 nan 8.280 nan 0.000 0.485 113 N N 8.466 126.972 118.700 -0.323 0.000 2.411 113 N HA 0.155 4.895 4.740 0.000 0.000 0.259 113 N C -1.979 172.971 175.510 -0.932 0.000 1.103 113 N CA -1.869 50.805 53.050 -0.627 0.000 0.954 113 N CB 1.534 39.796 38.487 -0.374 0.000 1.085 113 N HN 0.460 nan 8.380 nan 0.000 0.485 114 P HA 0.015 nan 4.420 nan 0.000 0.230 114 P C 0.778 177.462 177.300 -1.027 0.000 1.158 114 P CA 0.523 62.917 63.100 -1.177 0.000 0.769 114 P CB 0.187 30.738 31.700 -1.915 0.000 0.807 115 c N -0.855 117.305 118.600 -0.734 0.000 2.594 115 c HA 0.101 4.671 4.570 0.000 0.000 0.265 115 c C 2.829 176.709 174.090 -0.350 0.000 1.351 115 c CA 0.484 56.528 56.329 -0.476 0.000 1.744 115 c CB -1.672 40.656 42.510 -0.304 0.000 1.890 115 c HN 0.273 nan 8.230 nan 0.000 0.551 116 S N 1.570 117.039 115.700 -0.386 0.000 2.374 116 S HA -0.208 4.262 4.470 0.000 0.000 0.227 116 S C 1.393 175.872 174.600 -0.201 0.000 1.037 116 S CA 1.576 59.618 58.200 -0.263 0.000 1.024 116 S CB -0.368 62.664 63.200 -0.281 0.000 0.861 116 S HN 0.866 nan 8.310 nan 0.000 0.456 117 N N 0.186 118.747 118.700 -0.232 0.000 2.480 117 N HA 0.402 5.142 4.740 0.000 0.000 0.281 117 N C -0.541 174.878 175.510 -0.153 0.000 1.381 117 N CA -0.150 52.813 53.050 -0.146 0.000 0.903 117 N CB 0.443 38.881 38.487 -0.082 0.000 1.274 117 N HN 0.288 nan 8.380 nan 0.000 0.505 118 A N 0.344 123.053 122.820 -0.184 0.000 2.389 118 A HA 0.403 4.723 4.320 0.000 0.000 0.293 118 A C -0.596 176.919 177.584 -0.115 0.000 1.186 118 A CA -0.655 51.288 52.037 -0.157 0.000 0.828 118 A CB 1.231 20.102 19.000 -0.216 0.000 1.369 118 A HN 0.426 nan 8.150 nan 0.000 0.446 119 E N 0.805 120.948 120.200 -0.094 0.000 2.129 119 E HA 0.416 4.766 4.350 0.000 0.000 0.283 119 E C 0.513 177.074 176.600 -0.065 0.000 1.080 119 E CA -0.325 56.031 56.400 -0.074 0.000 0.867 119 E CB 0.431 30.088 29.700 -0.071 0.000 1.056 119 E HN 0.838 nan 8.360 nan 0.000 0.404 120 G N 3.976 112.744 108.800 -0.052 0.000 2.414 120 G HA2 0.112 4.072 3.960 0.000 0.000 0.236 120 G HA3 0.112 4.072 3.960 0.000 0.000 0.236 120 G C 0.183 175.071 174.900 -0.019 0.000 1.293 120 G CA -0.316 44.766 45.100 -0.030 0.000 0.869 120 G HN 0.684 nan 8.290 nan 0.000 0.556 121 L N 2.888 124.121 121.223 0.016 0.000 3.186 121 L HA 0.326 4.666 4.340 0.000 0.000 0.292 121 L C 1.354 178.307 176.870 0.137 0.000 1.303 121 L CA 0.219 55.064 54.840 0.008 0.000 0.940 121 L CB -0.356 41.698 42.059 -0.008 0.000 1.358 121 L HN 1.115 nan 8.230 nan 0.000 0.581 122 G N 1.283 110.140 108.800 0.096 0.000 2.552 122 G HA2 -0.285 3.675 3.960 0.000 0.000 0.265 122 G HA3 -0.285 3.675 3.960 0.000 0.000 0.265 122 G C -0.031 174.904 174.900 0.059 0.000 1.234 122 G CA 0.109 45.275 45.100 0.110 0.000 0.944 122 G HN 0.440 nan 8.290 nan 0.000 0.568 123 T N -2.138 112.415 114.554 -0.002 0.000 2.864 123 T HA 0.851 5.201 4.350 0.000 0.000 0.299 123 T C -0.528 173.995 174.700 -0.296 0.000 1.166 123 T CA 0.076 62.116 62.100 -0.100 0.000 1.007 123 T CB 1.966 70.823 68.868 -0.019 0.000 1.219 123 T HN 2.272 nan 8.240 nan 0.000 0.506 124 L N -1.905 119.148 121.223 -0.282 0.000 2.409 124 L HA 0.942 5.282 4.340 0.000 0.000 0.255 124 L C -1.087 175.721 176.870 -0.102 0.000 1.027 124 L CA -0.998 53.649 54.840 -0.322 0.000 0.834 124 L CB 1.717 43.393 42.059 -0.638 0.000 1.426 124 L HN 0.641 nan 8.230 nan 0.000 0.411 125 E N 0.691 120.836 120.200 -0.092 0.000 2.195 125 E HA 0.734 5.085 4.350 0.000 0.000 0.271 125 E C -1.117 175.451 176.600 -0.053 0.000 0.923 125 E CA -0.584 55.814 56.400 -0.003 0.000 0.790 125 E CB 1.953 31.651 29.700 -0.004 0.000 1.155 125 E HN 0.661 nan 8.360 nan 0.000 0.402 126 S N 1.852 117.589 115.700 0.062 0.000 2.583 126 S HA 0.150 4.620 4.470 0.000 0.000 0.294 126 S C -1.282 173.426 174.600 0.181 0.000 1.121 126 S CA -0.647 57.557 58.200 0.007 0.000 0.910 126 S CB 0.443 63.478 63.200 -0.275 0.000 1.102 126 S HN 0.595 nan 8.310 nan 0.000 0.451 127 D N 2.979 123.438 120.400 0.098 0.000 2.751 127 D HA -0.180 4.460 4.640 0.000 0.000 0.233 127 D C 0.886 177.259 176.300 0.121 0.000 1.149 127 D CA 1.764 55.835 54.000 0.118 0.000 0.682 127 D CB -1.521 39.375 40.800 0.161 0.000 1.068 127 D HN 1.655 nan 8.370 nan 0.000 0.429 128 G N -1.028 107.824 108.800 0.086 0.000 2.157 128 G HA2 -0.204 3.756 3.960 0.000 0.000 0.239 128 G HA3 -0.204 3.756 3.960 0.000 0.000 0.239 128 G C 0.117 175.047 174.900 0.050 0.000 0.982 128 G CA 0.692 45.826 45.100 0.057 0.000 0.650 128 G HN 0.976 nan 8.290 nan 0.000 0.527 129 S N -1.127 114.618 115.700 0.075 0.000 2.556 129 S HA 0.719 5.189 4.470 0.000 0.000 0.271 129 S C 0.069 174.697 174.600 0.045 0.000 1.135 129 S CA 0.552 58.757 58.200 0.008 0.000 0.858 129 S CB 1.450 64.590 63.200 -0.100 0.000 1.114 129 S HN 0.663 nan 8.310 nan 0.000 0.468 130 T N 3.330 117.880 114.554 -0.006 0.000 2.918 130 T HA 0.392 4.743 4.350 0.000 0.000 0.302 130 T C -1.296 173.386 174.700 -0.030 0.000 1.045 130 T CA 0.454 62.572 62.100 0.031 0.000 1.114 130 T CB -0.011 68.859 68.868 0.004 0.000 0.965 130 T HN 0.454 nan 8.240 nan 0.000 0.540 131 Y N 0.823 121.122 120.300 -0.002 0.000 2.364 131 Y HA 0.313 4.863 4.550 0.000 0.000 0.340 131 Y C 0.949 176.854 175.900 0.008 0.000 0.975 131 Y CA -0.933 57.195 58.100 0.045 0.000 1.089 131 Y CB 1.291 39.818 38.460 0.112 0.000 1.192 131 Y HN 0.547 nan 8.280 nan 0.000 0.454 132 T N 3.905 118.539 114.554 0.133 0.000 2.834 132 T HA 0.341 4.691 4.350 0.000 0.000 0.298 132 T C -0.216 174.571 174.700 0.144 0.000 0.966 132 T CA -0.260 61.890 62.100 0.083 0.000 1.141 132 T CB 0.072 68.949 68.868 0.014 0.000 0.905 132 T HN 0.290 nan 8.240 nan 0.000 0.535 133 V N 4.030 124.017 119.914 0.122 0.000 2.459 133 V HA 0.665 4.785 4.120 0.000 0.000 0.295 133 V C 0.389 176.574 176.094 0.151 0.000 1.029 133 V CA -0.846 61.582 62.300 0.213 0.000 0.874 133 V CB 1.036 33.005 31.823 0.244 0.000 0.985 133 V HN 1.248 nan 8.190 nan 0.000 0.438 134 c N 1.873 120.563 118.600 0.151 0.000 3.291 134 c HA 0.954 5.524 4.570 0.000 0.000 0.316 134 c C -0.387 173.731 174.090 0.047 0.000 1.391 134 c CA -0.520 55.837 56.329 0.047 0.000 1.394 134 c CB 1.486 43.964 42.510 -0.054 0.000 1.744 134 c HN 0.883 nan 8.230 nan 0.000 0.461 135 T N 0.307 114.833 114.554 -0.048 0.000 2.868 135 T HA 0.798 5.148 4.350 0.000 0.000 0.306 135 T C -2.121 172.505 174.700 -0.123 0.000 1.224 135 T CA 0.013 62.008 62.100 -0.176 0.000 1.012 135 T CB 1.736 70.382 68.868 -0.370 0.000 1.221 135 T HN 1.175 nan 8.240 nan 0.000 0.499 136 D N -0.324 119.985 120.400 -0.151 0.000 2.622 136 D HA 0.468 5.108 4.640 0.000 0.000 0.255 136 D C -1.320 174.873 176.300 -0.179 0.000 1.246 136 D CA -0.568 53.358 54.000 -0.124 0.000 0.795 136 D CB 1.132 41.900 40.800 -0.054 0.000 1.369 136 D HN 0.379 nan 8.370 nan 0.000 0.425 137 T N 1.142 115.595 114.554 -0.168 0.000 2.767 137 T HA 0.473 4.823 4.350 0.000 0.000 0.284 137 T C -0.474 174.065 174.700 -0.268 0.000 0.973 137 T CA -0.911 61.064 62.100 -0.207 0.000 0.996 137 T CB 0.668 69.450 68.868 -0.144 0.000 0.927 137 T HN 0.183 nan 8.240 nan 0.000 0.456 138 R N 2.991 123.200 120.500 -0.486 0.000 2.215 138 R HA 0.366 4.706 4.340 0.000 0.000 0.337 138 R C -0.366 175.655 176.300 -0.465 0.000 1.010 138 R CA -0.509 55.239 56.100 -0.586 0.000 0.871 138 R CB 0.520 30.132 30.300 -1.146 0.000 1.134 138 R HN 0.510 nan 8.270 nan 0.000 0.477 139 T N 3.658 118.078 114.554 -0.223 0.000 2.744 139 T HA 0.139 4.489 4.350 0.000 0.000 0.291 139 T C 0.359 175.030 174.700 -0.049 0.000 0.957 139 T CA -0.585 61.447 62.100 -0.113 0.000 1.002 139 T CB 0.346 69.171 68.868 -0.073 0.000 0.919 139 T HN 0.453 nan 8.240 nan 0.000 0.468 140 N N 2.947 121.651 118.700 0.006 0.000 2.705 140 N HA -0.144 4.596 4.740 0.000 0.000 0.255 140 N C -0.297 175.259 175.510 0.078 0.000 1.008 140 N CA 0.875 53.958 53.050 0.054 0.000 0.742 140 N CB -0.526 37.980 38.487 0.032 0.000 0.906 140 N HN 0.674 nan 8.380 nan 0.000 0.541 141 E N -0.305 119.978 120.200 0.137 0.000 2.235 141 E HA 0.439 4.789 4.350 0.000 0.000 0.265 141 E C -2.320 174.465 176.600 0.309 0.000 0.940 141 E CA -1.911 54.607 56.400 0.198 0.000 0.819 141 E CB 0.967 30.766 29.700 0.165 0.000 1.206 141 E HN -0.042 nan 8.360 nan 0.000 0.409 142 P HA -0.069 nan 4.420 nan 0.000 0.262 142 P C -0.522 176.888 177.300 0.184 0.000 1.182 142 P CA 0.662 63.861 63.100 0.165 0.000 0.761 142 P CB 0.484 32.257 31.700 0.122 0.000 0.795 143 S N 2.146 117.845 115.700 -0.002 0.000 2.776 143 S HA 0.409 4.879 4.470 0.000 0.000 0.292 143 S C 0.983 175.272 174.600 -0.518 0.000 1.187 143 S CA -0.839 57.178 58.200 -0.305 0.000 0.834 143 S CB 0.430 63.467 63.200 -0.272 0.000 1.199 143 S HN 0.389 nan 8.310 nan 0.000 0.514 144 I N -2.142 117.805 120.570 -1.039 0.000 3.241 144 I HA 0.173 4.343 4.170 0.000 0.000 0.280 144 I C 0.966 176.834 176.117 -0.415 0.000 1.320 144 I CA 0.960 61.792 61.300 -0.780 0.000 1.413 144 I CB -0.630 36.701 38.000 -1.114 0.000 1.060 144 I HN 0.563 nan 8.210 nan 0.000 0.500 145 T N 0.386 114.748 114.554 -0.320 0.000 3.145 145 T HA 0.502 4.852 4.350 0.000 0.000 0.281 145 T C 0.843 175.488 174.700 -0.092 0.000 1.003 145 T CA 0.518 62.518 62.100 -0.167 0.000 0.901 145 T CB 0.362 69.150 68.868 -0.133 0.000 1.112 145 T HN 0.779 nan 8.240 nan 0.000 0.535 146 G N 1.516 110.258 108.800 -0.096 0.000 3.597 146 G HA2 -0.191 3.769 3.960 0.000 0.000 0.256 146 G HA3 -0.191 3.769 3.960 0.000 0.000 0.256 146 G C -0.090 174.812 174.900 0.003 0.000 1.792 146 G CA 0.001 45.080 45.100 -0.036 0.000 1.219 146 G HN 0.496 nan 8.290 nan 0.000 0.577 147 T N 1.409 115.983 114.554 0.033 0.000 2.841 147 T HA 0.776 5.127 4.350 0.000 0.000 0.285 147 T C -0.200 174.561 174.700 0.102 0.000 0.991 147 T CA 0.612 62.761 62.100 0.082 0.000 0.966 147 T CB 1.587 70.496 68.868 0.068 0.000 0.962 147 T HN 1.821 nan 8.240 nan 0.000 0.438 148 S N 1.047 116.858 115.700 0.184 0.000 2.636 148 S HA 0.733 5.203 4.470 0.000 0.000 0.266 148 S C -0.746 174.020 174.600 0.277 0.000 1.147 148 S CA -0.964 57.352 58.200 0.194 0.000 0.815 148 S CB 1.555 64.859 63.200 0.173 0.000 1.119 148 S HN 0.748 nan 8.310 nan 0.000 0.470 149 T N 0.643 115.317 114.554 0.201 0.000 2.794 149 T HA 0.750 5.100 4.350 0.000 0.000 0.280 149 T C -0.708 174.130 174.700 0.230 0.000 0.987 149 T CA -0.653 61.522 62.100 0.125 0.000 0.993 149 T CB -0.251 68.619 68.868 0.004 0.000 0.939 149 T HN 1.218 nan 8.240 nan 0.000 0.449 150 F N 0.507 120.496 119.950 0.064 0.000 2.662 150 F HA 0.752 5.279 4.527 0.000 0.000 0.312 150 F C -0.403 175.392 175.800 -0.009 0.000 1.113 150 F CA -1.189 56.847 58.000 0.061 0.000 0.951 150 F CB 1.293 40.384 39.000 0.152 0.000 1.344 150 F HN 0.585 nan 8.300 nan 0.000 0.462 151 T N 0.483 115.108 114.554 0.118 0.000 2.829 151 T HA 0.441 4.791 4.350 0.000 0.000 0.282 151 T C -0.864 173.802 174.700 -0.056 0.000 0.990 151 T CA -0.428 61.624 62.100 -0.080 0.000 1.028 151 T CB 1.118 69.877 68.868 -0.181 0.000 0.951 151 T HN 0.768 nan 8.240 nan 0.000 0.460 152 Q N 2.634 122.312 119.800 -0.204 0.000 2.243 152 Q HA 0.374 4.714 4.340 0.000 0.000 0.252 152 Q C -1.332 174.366 176.000 -0.502 0.000 0.909 152 Q CA -0.511 55.138 55.803 -0.257 0.000 0.922 152 Q CB 1.392 30.052 28.738 -0.130 0.000 1.215 152 Q HN 0.704 nan 8.270 nan 0.000 0.427 153 Y N 0.764 120.730 120.300 -0.557 0.000 2.364 153 Y HA 0.391 4.941 4.550 0.000 0.000 0.340 153 Y C -0.957 174.466 175.900 -0.795 0.000 0.975 153 Y CA -0.650 56.983 58.100 -0.780 0.000 1.089 153 Y CB 1.275 38.826 38.460 -1.515 0.000 1.192 153 Y HN 0.549 nan 8.280 nan 0.000 0.454 154 W N 1.176 122.326 121.300 -0.249 0.000 2.739 154 W HA 0.666 5.326 4.660 0.000 0.000 0.331 154 W C -0.896 175.746 176.519 0.205 0.000 1.049 154 W CA -0.712 56.609 57.345 -0.040 0.000 1.234 154 W CB 2.034 31.406 29.460 -0.146 0.000 1.404 154 W HN 0.238 nan 8.180 nan 0.000 0.477 155 S N 1.905 117.975 115.700 0.617 0.000 2.498 155 S HA 0.629 5.099 4.470 0.000 0.000 0.317 155 S C -0.838 174.089 174.600 0.546 0.000 1.090 155 S CA -0.753 57.801 58.200 0.589 0.000 1.089 155 S CB 1.180 64.718 63.200 0.563 0.000 0.997 155 S HN 0.214 nan 8.310 nan 0.000 0.470 156 V N 4.004 124.171 119.914 0.421 0.000 2.357 156 V HA 0.409 4.529 4.120 0.000 0.000 0.284 156 V C 0.464 176.619 176.094 0.101 0.000 1.018 156 V CA -0.857 61.572 62.300 0.215 0.000 0.841 156 V CB 1.156 32.942 31.823 -0.062 0.000 0.991 156 V HN 0.780 nan 8.190 nan 0.000 0.437 157 R N 3.110 123.571 120.500 -0.065 0.000 2.449 157 R HA 0.094 4.434 4.340 0.000 0.000 0.296 157 R C 1.135 177.327 176.300 -0.180 0.000 1.047 157 R CA 0.194 55.946 56.100 -0.579 0.000 1.018 157 R CB 0.540 30.576 30.300 -0.440 0.000 0.962 157 R HN 0.762 nan 8.270 nan 0.000 0.428 158 Q N 1.078 120.747 119.800 -0.219 0.000 2.137 158 Q HA -0.012 4.328 4.340 0.000 0.000 0.198 158 Q C -0.052 175.927 176.000 -0.035 0.000 0.960 158 Q CA 0.988 56.756 55.803 -0.059 0.000 0.847 158 Q CB 0.395 29.102 28.738 -0.051 0.000 0.915 158 Q HN 0.469 nan 8.270 nan 0.000 0.448 159 S N 1.901 117.556 115.700 -0.075 0.000 2.543 159 S HA 0.162 4.632 4.470 0.000 0.000 0.299 159 S C -0.704 173.888 174.600 -0.014 0.000 1.125 159 S CA -0.303 57.878 58.200 -0.032 0.000 1.098 159 S CB 0.368 63.552 63.200 -0.026 0.000 1.063 159 S HN 0.173 nan 8.310 nan 0.000 0.493 160 E N 2.985 123.192 120.200 0.012 0.000 2.415 160 E HA 0.196 4.546 4.350 0.000 0.000 0.262 160 E C 0.571 177.217 176.600 0.076 0.000 1.038 160 E CA 0.101 56.533 56.400 0.053 0.000 0.921 160 E CB 0.515 30.229 29.700 0.024 0.000 0.950 160 E HN 0.616 nan 8.360 nan 0.000 0.438 161 R N -0.508 120.071 120.500 0.131 0.000 2.781 161 R HA 0.428 4.768 4.340 0.000 0.000 0.269 161 R C -0.183 176.258 176.300 0.235 0.000 1.025 161 R CA -0.721 55.470 56.100 0.152 0.000 0.914 161 R CB 0.892 31.273 30.300 0.133 0.000 1.236 161 R HN 0.509 nan 8.270 nan 0.000 0.465 162 T N -2.791 111.899 114.554 0.227 0.000 3.091 162 T HA 0.238 4.588 4.350 0.000 0.000 0.277 162 T C -0.017 174.850 174.700 0.278 0.000 0.996 162 T CA 0.221 62.508 62.100 0.312 0.000 0.897 162 T CB -0.096 68.924 68.868 0.253 0.000 1.109 162 T HN 0.692 nan 8.240 nan 0.000 0.534 163 S N -0.948 114.768 115.700 0.027 0.000 2.550 163 S HA 0.884 5.354 4.470 0.000 0.000 0.270 163 S C -0.233 174.064 174.600 -0.506 0.000 1.145 163 S CA -0.295 57.659 58.200 -0.411 0.000 0.852 163 S CB 1.760 64.851 63.200 -0.181 0.000 1.119 163 S HN 1.276 nan 8.310 nan 0.000 0.465 164 G N 0.454 108.792 108.800 -0.769 0.000 2.352 164 G HA2 0.414 4.374 3.960 0.000 0.000 0.283 164 G HA3 0.414 4.374 3.960 0.000 0.000 0.283 164 G C -1.359 173.356 174.900 -0.308 0.000 1.308 164 G CA -0.292 44.593 45.100 -0.359 0.000 0.892 164 G HN 1.031 nan 8.290 nan 0.000 0.504 165 T N 0.147 114.670 114.554 -0.052 0.000 2.829 165 T HA 0.589 4.939 4.350 0.000 0.000 0.280 165 T C -0.322 174.461 174.700 0.139 0.000 0.999 165 T CA -0.351 61.781 62.100 0.053 0.000 0.983 165 T CB 1.823 70.704 68.868 0.021 0.000 0.968 165 T HN 0.753 nan 8.240 nan 0.000 0.446 166 V N 3.931 123.952 119.914 0.179 0.000 2.333 166 V HA 0.253 4.373 4.120 0.000 0.000 0.274 166 V C 0.542 176.634 176.094 -0.003 0.000 1.028 166 V CA -0.673 61.699 62.300 0.119 0.000 0.851 166 V CB 1.058 32.943 31.823 0.103 0.000 1.000 166 V HN 1.007 nan 8.190 nan 0.000 0.456 167 T N 5.035 119.573 114.554 -0.025 0.000 2.987 167 T HA 0.105 4.455 4.350 0.000 0.000 0.288 167 T C 1.406 175.998 174.700 -0.179 0.000 0.981 167 T CA -0.184 61.851 62.100 -0.109 0.000 1.031 167 T CB 0.762 69.571 68.868 -0.100 0.000 0.976 167 T HN 0.399 nan 8.240 nan 0.000 0.612 168 V N 3.145 122.874 119.914 -0.307 0.000 2.490 168 V HA -0.139 3.982 4.120 0.000 0.000 0.250 168 V C 2.726 178.390 176.094 -0.716 0.000 1.061 168 V CA 2.221 64.178 62.300 -0.572 0.000 1.064 168 V CB -1.104 30.244 31.823 -0.791 0.000 0.670 168 V HN 0.931 nan 8.190 nan 0.000 0.461 169 G N 0.470 108.971 108.800 -0.499 0.000 2.505 169 G HA2 -0.354 3.606 3.960 0.000 0.000 0.220 169 G HA3 -0.354 3.606 3.960 0.000 0.000 0.220 169 G C 1.439 176.166 174.900 -0.287 0.000 1.145 169 G CA 1.228 46.129 45.100 -0.331 0.000 0.761 169 G HN 0.524 nan 8.290 nan 0.000 0.571 170 N N 0.152 118.654 118.700 -0.330 0.000 2.149 170 N HA -0.076 4.664 4.740 0.000 0.000 0.188 170 N C 1.877 177.038 175.510 -0.581 0.000 1.019 170 N CA 1.046 53.854 53.050 -0.402 0.000 0.857 170 N CB -0.414 37.794 38.487 -0.465 0.000 0.997 170 N HN 0.515 nan 8.380 nan 0.000 0.426 171 H N -0.894 117.774 119.070 -0.669 0.000 2.343 171 H HA 0.019 4.575 4.556 0.000 0.000 0.303 171 H C 1.650 176.221 175.328 -1.262 0.000 1.068 171 H CA 0.623 55.978 56.048 -1.154 0.000 1.359 171 H CB -0.303 28.619 29.762 -1.399 0.000 1.402 171 H HN 0.137 nan 8.280 nan 0.000 0.515 172 F N 1.891 121.322 119.950 -0.865 0.000 2.095 172 F HA -0.171 4.356 4.527 0.000 0.000 0.298 172 F C 2.191 177.876 175.800 -0.192 0.000 1.104 172 F CA 0.877 58.608 58.000 -0.449 0.000 1.232 172 F CB -1.102 37.821 39.000 -0.128 0.000 0.987 172 F HN 0.202 nan 8.300 nan 0.000 0.475 173 N N -1.405 117.300 118.700 0.008 0.000 2.084 173 N HA -0.260 4.481 4.740 0.000 0.000 0.190 173 N C 1.891 177.411 175.510 0.016 0.000 1.030 173 N CA 1.183 54.242 53.050 0.015 0.000 0.849 173 N CB -0.492 37.981 38.487 -0.023 0.000 1.012 173 N HN 0.199 nan 8.380 nan 0.000 0.423 174 Y N 0.925 121.129 120.300 -0.161 0.000 2.114 174 Y HA -0.254 4.297 4.550 0.000 0.000 0.284 174 Y C 1.788 177.794 175.900 0.177 0.000 1.143 174 Y CA 1.590 59.665 58.100 -0.041 0.000 1.135 174 Y CB -0.235 38.149 38.460 -0.127 0.000 0.980 174 Y HN 0.166 nan 8.280 nan 0.000 0.499 175 W N -0.149 121.225 121.300 0.125 0.000 2.350 175 W HA -0.169 4.491 4.660 0.000 0.000 0.289 175 W C 2.610 179.106 176.519 -0.038 0.000 1.215 175 W CA 1.274 58.584 57.345 -0.058 0.000 1.236 175 W CB -1.631 27.405 29.460 -0.706 0.000 1.130 175 W HN 0.263 nan 8.180 nan 0.000 0.541 176 A N 0.005 122.953 122.820 0.214 0.000 2.121 176 A HA -0.164 4.156 4.320 0.000 0.000 0.218 176 A C 1.893 179.479 177.584 0.003 0.000 1.154 176 A CA 1.113 53.241 52.037 0.151 0.000 0.679 176 A CB -0.664 18.412 19.000 0.127 0.000 0.795 176 A HN 0.406 nan 8.150 nan 0.000 0.458 177 Q N -0.785 118.947 119.800 -0.113 0.000 2.482 177 Q HA -0.004 4.336 4.340 0.000 0.000 0.209 177 Q C -0.153 175.449 176.000 -0.663 0.000 0.961 177 Q CA 0.498 56.079 55.803 -0.370 0.000 0.945 177 Q CB 0.126 28.572 28.738 -0.486 0.000 1.012 177 Q HN 0.783 nan 8.270 nan 0.000 0.515 178 H N -1.724 117.368 119.070 0.037 0.000 2.676 178 H HA 0.261 4.817 4.556 0.000 0.000 0.238 178 H C 0.665 176.133 175.328 0.235 0.000 1.276 178 H CA 0.452 56.571 56.048 0.119 0.000 0.983 178 H CB 1.110 30.963 29.762 0.152 0.000 2.000 178 H HN 0.335 nan 8.280 nan 0.000 0.584 179 G N 0.949 109.874 108.800 0.208 0.000 2.213 179 G HA2 -0.279 3.681 3.960 0.000 0.000 0.226 179 G HA3 -0.279 3.681 3.960 0.000 0.000 0.226 179 G C 0.020 175.034 174.900 0.190 0.000 0.992 179 G CA -0.306 44.916 45.100 0.203 0.000 0.632 179 G HN 0.338 nan 8.290 nan 0.000 0.511 180 F N 3.202 123.109 119.950 -0.072 0.000 2.543 180 F HA 0.549 5.076 4.527 0.000 0.000 0.375 180 F C 1.180 176.857 175.800 -0.206 0.000 1.075 180 F CA 0.505 58.321 58.000 -0.305 0.000 1.225 180 F CB 0.618 39.300 39.000 -0.529 0.000 1.099 180 F HN 0.261 nan 8.300 nan 0.000 0.561 181 G N 3.373 111.764 108.800 -0.682 0.000 2.494 181 G HA2 0.267 4.227 3.960 0.000 0.000 0.270 181 G HA3 0.267 4.227 3.960 0.000 0.000 0.270 181 G C -0.467 173.888 174.900 -0.908 0.000 1.423 181 G CA 0.078 44.803 45.100 -0.625 0.000 1.055 181 G HN 0.707 nan 8.290 nan 0.000 0.536 182 D N -2.735 117.182 120.400 -0.804 0.000 2.563 182 D HA -0.006 4.634 4.640 0.000 0.000 0.256 182 D C 0.691 176.194 176.300 -1.328 0.000 1.400 182 D CA 0.074 53.355 54.000 -1.198 0.000 0.800 182 D CB -0.468 39.923 40.800 -0.681 0.000 1.145 182 D HN 0.252 nan 8.370 nan 0.000 0.501 183 S N 0.879 116.095 115.700 -0.807 0.000 4.139 183 S HA 0.220 4.690 4.470 0.000 0.000 0.215 183 S C -0.258 174.087 174.600 -0.425 0.000 1.390 183 S CA -0.718 57.171 58.200 -0.518 0.000 0.885 183 S CB -1.185 61.829 63.200 -0.310 0.000 1.560 183 S HN 0.046 nan 8.310 nan 0.000 0.449 184 Y N 2.204 122.414 120.300 -0.151 0.000 2.526 184 Y HA 0.220 4.770 4.550 0.000 0.000 0.330 184 Y C 1.133 176.988 175.900 -0.074 0.000 1.156 184 Y CA -0.705 57.334 58.100 -0.102 0.000 1.419 184 Y CB 0.074 38.521 38.460 -0.021 0.000 1.250 184 Y HN 0.569 nan 8.280 nan 0.000 0.540 185 N N 1.546 120.278 118.700 0.054 0.000 2.577 185 N HA 0.368 5.108 4.740 0.000 0.000 0.296 185 N C -0.524 174.938 175.510 -0.079 0.000 1.357 185 N CA -0.787 52.228 53.050 -0.059 0.000 0.896 185 N CB 0.329 38.708 38.487 -0.180 0.000 1.102 185 N HN 0.343 nan 8.380 nan 0.000 0.506 186 F N -0.082 119.794 119.950 -0.124 0.000 2.485 186 F HA 0.299 4.827 4.527 0.000 0.000 0.327 186 F C -0.070 175.686 175.800 -0.074 0.000 1.203 186 F CA -0.486 57.357 58.000 -0.262 0.000 1.295 186 F CB 0.192 38.741 39.000 -0.751 0.000 1.191 186 F HN 0.332 nan 8.300 nan 0.000 0.588 187 Q N 2.149 122.115 119.800 0.277 0.000 2.280 187 Q HA 0.595 4.935 4.340 0.000 0.000 0.259 187 Q C -2.052 174.235 176.000 0.478 0.000 0.964 187 Q CA -0.819 55.171 55.803 0.311 0.000 0.844 187 Q CB 2.311 31.240 28.738 0.317 0.000 1.334 187 Q HN 1.004 nan 8.270 nan 0.000 0.423 188 V N 0.680 120.844 119.914 0.415 0.000 3.078 188 V HA 0.704 4.824 4.120 0.000 0.000 0.311 188 V C -0.909 175.379 176.094 0.323 0.000 1.138 188 V CA -1.191 61.332 62.300 0.371 0.000 1.007 188 V CB 2.013 34.021 31.823 0.308 0.000 1.045 188 V HN 0.908 nan 8.190 nan 0.000 0.432 189 M N 3.457 123.233 119.600 0.293 0.000 2.108 189 M HA 0.805 5.285 4.480 0.000 0.000 0.347 189 M C -0.124 176.332 176.300 0.260 0.000 1.326 189 M CA -0.002 55.451 55.300 0.255 0.000 1.126 189 M CB -0.113 32.658 32.600 0.285 0.000 1.606 189 M HN 1.295 nan 8.290 nan 0.000 0.462 190 A N 4.415 127.352 122.820 0.195 0.000 2.384 190 A HA 0.892 5.212 4.320 0.000 0.000 0.312 190 A C -1.351 176.335 177.584 0.170 0.000 1.113 190 A CA -0.773 51.345 52.037 0.135 0.000 0.779 190 A CB 1.529 20.559 19.000 0.050 0.000 1.307 190 A HN 0.590 nan 8.150 nan 0.000 0.436 191 V N 1.281 121.291 119.914 0.160 0.000 2.448 191 V HA 0.506 4.626 4.120 0.000 0.000 0.295 191 V C -0.099 175.946 176.094 -0.082 0.000 1.025 191 V CA -0.387 61.992 62.300 0.133 0.000 0.859 191 V CB 1.377 33.400 31.823 0.333 0.000 0.988 191 V HN 0.981 nan 8.190 nan 0.000 0.431 192 E N 3.418 123.493 120.200 -0.208 0.000 2.238 192 E HA 0.836 5.186 4.350 0.000 0.000 0.267 192 E C -0.980 175.044 176.600 -0.960 0.000 0.887 192 E CA -0.618 55.445 56.400 -0.561 0.000 0.769 192 E CB 2.200 31.844 29.700 -0.093 0.000 1.187 192 E HN 0.863 nan 8.360 nan 0.000 0.416 193 A N 2.921 124.755 122.820 -1.644 0.000 2.572 193 A HA 0.568 4.888 4.320 0.000 0.000 0.295 193 A C -1.012 176.080 177.584 -0.820 0.000 1.072 193 A CA -0.728 50.527 52.037 -1.303 0.000 0.691 193 A CB 0.529 18.638 19.000 -1.485 0.000 1.291 193 A HN 0.693 nan 8.150 nan 0.000 0.404 194 F N -0.319 119.410 119.950 -0.368 0.000 2.856 194 F HA 0.534 5.061 4.527 0.000 0.000 0.338 194 F C 0.327 176.093 175.800 -0.056 0.000 1.100 194 F CA 0.135 58.031 58.000 -0.172 0.000 1.150 194 F CB 0.039 38.938 39.000 -0.168 0.000 1.101 194 F HN 0.773 nan 8.300 nan 0.000 0.548 195 S N -0.569 115.006 115.700 -0.209 0.000 2.552 195 S HA 0.725 5.195 4.470 0.000 0.000 0.272 195 S C -0.182 174.436 174.600 0.029 0.000 1.150 195 S CA -0.365 57.821 58.200 -0.025 0.000 0.849 195 S CB 1.231 64.429 63.200 -0.003 0.000 1.113 195 S HN 1.629 nan 8.310 nan 0.000 0.458 196 G N 1.463 110.318 108.800 0.090 0.000 2.593 196 G HA2 0.233 4.193 3.960 0.000 0.000 0.237 196 G HA3 0.233 4.193 3.960 0.000 0.000 0.237 196 G C -0.103 174.886 174.900 0.148 0.000 1.312 196 G CA 0.291 45.444 45.100 0.087 0.000 0.896 196 G HN 2.447 nan 8.290 nan 0.000 0.574 197 S N -1.147 114.540 115.700 -0.021 0.000 2.595 197 S HA 1.041 5.511 4.470 0.000 0.000 0.281 197 S C 0.087 174.193 174.600 -0.823 0.000 1.117 197 S CA 0.535 58.510 58.200 -0.375 0.000 0.873 197 S CB 2.012 65.056 63.200 -0.261 0.000 1.108 197 S HN 2.792 nan 8.310 nan 0.000 0.477 198 G N 0.209 107.993 108.800 -1.693 0.000 2.430 198 G HA2 0.632 4.592 3.960 0.000 0.000 0.300 198 G HA3 0.632 4.592 3.960 0.000 0.000 0.300 198 G C -1.194 172.763 174.900 -1.572 0.000 1.330 198 G CA -0.129 43.993 45.100 -1.629 0.000 0.813 198 G HN 1.795 nan 8.290 nan 0.000 0.487 199 S N -1.612 113.563 115.700 -0.874 0.000 2.564 199 S HA 0.962 5.432 4.470 0.000 0.000 0.274 199 S C -0.579 174.066 174.600 0.075 0.000 1.124 199 S CA 0.012 58.032 58.200 -0.301 0.000 0.869 199 S CB 1.935 65.030 63.200 -0.175 0.000 1.105 199 S HN 2.470 nan 8.310 nan 0.000 0.472 200 A N 0.747 123.754 122.820 0.311 0.000 2.517 200 A HA 0.844 5.164 4.320 0.000 0.000 0.297 200 A C -0.718 177.008 177.584 0.237 0.000 1.050 200 A CA -0.592 51.671 52.037 0.377 0.000 0.694 200 A CB 1.720 21.096 19.000 0.627 0.000 1.277 200 A HN 1.203 nan 8.150 nan 0.000 0.400 201 S N 1.024 116.810 115.700 0.144 0.000 2.605 201 S HA 0.702 5.172 4.470 0.000 0.000 0.308 201 S C -1.136 173.442 174.600 -0.036 0.000 1.113 201 S CA -0.362 57.863 58.200 0.042 0.000 1.049 201 S CB 0.878 64.108 63.200 0.049 0.000 1.001 201 S HN 1.118 nan 8.310 nan 0.000 0.480 202 V N 3.553 123.316 119.914 -0.253 0.000 2.656 202 V HA 0.691 4.812 4.120 0.000 0.000 0.307 202 V C -0.123 175.846 176.094 -0.209 0.000 1.051 202 V CA -0.783 61.331 62.300 -0.311 0.000 0.893 202 V CB 1.921 33.310 31.823 -0.723 0.000 0.999 202 V HN 0.787 nan 8.190 nan 0.000 0.426 203 S N 3.143 118.835 115.700 -0.013 0.000 2.473 203 S HA 0.854 5.324 4.470 0.000 0.000 0.307 203 S C -0.985 173.702 174.600 0.145 0.000 1.094 203 S CA -0.405 57.830 58.200 0.060 0.000 1.070 203 S CB 1.470 64.705 63.200 0.058 0.000 1.019 203 S HN 0.543 nan 8.310 nan 0.000 0.480 204 V N 3.874 123.890 119.914 0.171 0.000 2.735 204 V HA 0.886 5.006 4.120 0.000 0.000 0.310 204 V C -0.150 176.065 176.094 0.202 0.000 1.061 204 V CA -0.590 61.847 62.300 0.229 0.000 0.913 204 V CB 1.740 33.706 31.823 0.237 0.000 1.005 204 V HN 1.053 nan 8.190 nan 0.000 0.428 205 S N 0.000 115.863 115.700 0.272 0.000 2.498 205 S HA 0.000 4.470 4.470 0.000 0.000 0.327 205 S CA 0.000 58.372 58.200 0.286 0.000 1.107 205 S CB 0.000 63.312 63.200 0.187 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517