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_A 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 0.000 175.554 175.510 0.074 0.000 1.280 25 N CA 0.000 53.081 53.050 0.051 0.000 0.885 25 N CB 0.000 38.502 38.487 0.024 0.000 1.341 26 P HA 0.074 nan 4.420 nan 0.000 0.262 26 P C 0.707 178.109 177.300 0.170 0.000 1.182 26 P CA 1.048 64.213 63.100 0.107 0.000 0.761 26 P CB 0.139 31.898 31.700 0.097 0.000 0.795 27 G N 3.071 112.009 108.800 0.229 0.000 2.187 27 G HA2 -0.167 3.794 3.960 0.001 0.000 0.261 27 G HA3 -0.167 3.794 3.960 0.001 0.000 0.261 27 G C 0.912 176.127 174.900 0.526 0.000 1.000 27 G CA 0.612 45.941 45.100 0.381 0.000 0.718 27 G HN 1.108 nan 8.290 nan 0.000 0.519 28 G N -1.102 107.895 108.800 0.328 0.000 2.153 28 G HA2 -0.271 3.690 3.960 0.001 0.000 0.252 28 G HA3 -0.271 3.690 3.960 0.001 0.000 0.252 28 G C 0.515 175.544 174.900 0.215 0.000 0.994 28 G CA 0.274 45.567 45.100 0.322 0.000 0.698 28 G HN 1.444 nan 8.290 nan 0.000 0.521 29 I N 1.260 121.787 120.570 -0.071 0.000 2.906 29 I HA 0.108 4.279 4.170 0.001 0.000 0.302 29 I C 1.029 177.021 176.117 -0.210 0.000 1.220 29 I CA 1.552 62.536 61.300 -0.527 0.000 1.441 29 I CB 0.530 38.276 38.000 -0.423 0.000 1.336 29 I HN 0.408 nan 8.210 nan 0.000 0.565 30 D N 4.763 125.054 120.400 -0.181 0.000 2.602 30 D HA 0.072 4.713 4.640 0.001 0.000 0.265 30 D C -0.671 175.679 176.300 0.083 0.000 1.454 30 D CA -0.266 53.738 54.000 0.008 0.000 0.795 30 D CB -0.076 40.779 40.800 0.093 0.000 1.140 30 D HN 0.340 nan 8.370 nan 0.000 0.486 31 Y N 0.315 120.522 120.300 -0.155 0.000 2.479 31 Y HA 0.544 5.094 4.550 0.001 0.000 0.338 31 Y C -1.823 173.960 175.900 -0.196 0.000 1.055 31 Y CA -1.050 56.968 58.100 -0.135 0.000 1.023 31 Y CB 2.204 40.624 38.460 -0.067 0.000 1.287 31 Y HN -0.154 nan 8.280 nan 0.000 0.447 32 V N 5.692 125.137 119.914 -0.781 0.000 2.378 32 V HA 0.316 4.437 4.120 0.001 0.000 0.288 32 V C -0.636 174.978 176.094 -0.801 0.000 1.016 32 V CA -0.772 61.134 62.300 -0.657 0.000 0.840 32 V CB 1.342 32.704 31.823 -0.767 0.000 0.994 32 V HN 0.686 nan 8.190 nan 0.000 0.431 33 Q N 4.331 123.845 119.800 -0.478 0.000 2.294 33 Q HA 0.338 4.679 4.340 0.001 0.000 0.257 33 Q C -0.453 175.278 176.000 -0.447 0.000 0.955 33 Q CA 0.397 55.956 55.803 -0.407 0.000 0.936 33 Q CB 0.704 29.323 28.738 -0.198 0.000 1.188 33 Q HN 0.711 nan 8.270 nan 0.000 0.420 34 N N 4.316 122.818 118.700 -0.330 0.000 2.707 34 N HA 0.088 4.829 4.740 0.001 0.000 0.249 34 N C -2.328 173.135 175.510 -0.079 0.000 1.299 34 N CA -0.404 52.500 53.050 -0.242 0.000 0.769 34 N CB 0.130 38.557 38.487 -0.100 0.000 1.236 34 N HN 0.570 nan 8.380 nan 0.000 0.524 35 Y N 2.934 123.134 120.300 -0.168 0.000 2.385 35 Y HA 0.365 4.916 4.550 0.001 0.000 0.341 35 Y C 0.535 176.433 175.900 -0.003 0.000 0.965 35 Y CA -0.170 57.892 58.100 -0.063 0.000 1.180 35 Y CB 0.037 38.480 38.460 -0.028 0.000 1.139 35 Y HN 0.633 nan 8.280 nan 0.000 0.502 36 N N 2.583 120.999 118.700 -0.474 0.000 2.741 36 N HA -0.234 4.507 4.740 0.001 0.000 0.250 36 N C 1.197 176.597 175.510 -0.182 0.000 1.115 36 N CA 0.479 53.295 53.050 -0.390 0.000 0.724 36 N CB -0.707 37.449 38.487 -0.553 0.000 1.090 36 N HN 0.957 nan 8.380 nan 0.000 0.558 37 G N 1.271 109.990 108.800 -0.136 0.000 2.501 37 G HA2 -0.293 3.668 3.960 0.001 0.000 0.220 37 G HA3 -0.293 3.668 3.960 0.001 0.000 0.220 37 G C 1.235 176.102 174.900 -0.056 0.000 1.114 37 G CA 1.253 46.291 45.100 -0.105 0.000 0.757 37 G HN 0.723 nan 8.290 nan 0.000 0.559 38 D N 1.070 121.439 120.400 -0.052 0.000 2.310 38 D HA -0.139 4.501 4.640 0.001 0.000 0.212 38 D C 2.329 178.590 176.300 -0.065 0.000 0.965 38 D CA 1.348 55.327 54.000 -0.036 0.000 0.879 38 D CB -0.509 40.273 40.800 -0.029 0.000 0.921 38 D HN 0.455 nan 8.370 nan 0.000 0.510 39 V N -3.021 116.823 119.914 -0.116 0.000 3.649 39 V HA 0.524 4.644 4.120 0.001 0.000 0.275 39 V C 1.624 177.599 176.094 -0.198 0.000 1.281 39 V CA 0.505 62.743 62.300 -0.103 0.000 1.143 39 V CB -0.140 31.661 31.823 -0.036 0.000 0.892 39 V HN 0.244 nan 8.190 nan 0.000 0.441 40 A N -0.121 122.493 122.820 -0.344 0.000 2.589 40 A HA 0.390 4.711 4.320 0.001 0.000 0.283 40 A C 0.743 178.274 177.584 -0.089 0.000 1.187 40 A CA 0.470 52.227 52.037 -0.467 0.000 0.957 40 A CB -0.361 17.775 19.000 -1.440 0.000 1.175 40 A HN 0.591 nan 8.150 nan 0.000 0.532 41 D N -1.028 119.362 120.400 -0.017 0.000 2.701 41 D HA -0.236 4.405 4.640 0.001 0.000 0.235 41 D C -0.389 175.991 176.300 0.134 0.000 1.155 41 D CA 0.619 54.649 54.000 0.050 0.000 0.649 41 D CB -1.774 39.053 40.800 0.045 0.000 1.050 41 D HN 0.436 nan 8.370 nan 0.000 0.425 42 F N 1.468 121.409 119.950 -0.016 0.000 2.472 42 F HA 0.385 4.913 4.527 0.001 0.000 0.364 42 F C -0.066 175.804 175.800 0.118 0.000 1.090 42 F CA -0.057 57.976 58.000 0.056 0.000 1.188 42 F CB 0.519 39.517 39.000 -0.003 0.000 1.105 42 F HN -0.045 nan 8.300 nan 0.000 0.536 43 Q N 7.390 127.011 119.800 -0.299 0.000 2.372 43 Q HA 0.358 4.699 4.340 0.001 0.000 0.273 43 Q C -1.405 174.391 176.000 -0.340 0.000 1.078 43 Q CA -0.649 54.943 55.803 -0.352 0.000 0.806 43 Q CB 2.575 31.221 28.738 -0.153 0.000 1.332 43 Q HN 0.802 nan 8.270 nan 0.000 0.435 44 Y N -1.136 118.901 120.300 -0.437 0.000 2.615 44 Y HA 0.744 5.294 4.550 0.001 0.000 0.341 44 Y C -1.069 174.759 175.900 -0.119 0.000 1.089 44 Y CA -1.188 56.765 58.100 -0.245 0.000 1.049 44 Y CB 1.733 39.972 38.460 -0.368 0.000 1.296 44 Y HN 0.486 nan 8.280 nan 0.000 0.470 45 N N 1.357 120.104 118.700 0.077 0.000 2.594 45 N HA 0.172 4.913 4.740 0.001 0.000 0.280 45 N C -0.325 175.268 175.510 0.138 0.000 1.156 45 N CA -0.275 52.785 53.050 0.017 0.000 0.831 45 N CB 1.456 39.933 38.487 -0.017 0.000 1.379 45 N HN 1.005 nan 8.380 nan 0.000 0.536 46 E N 1.797 122.108 120.200 0.186 0.000 2.085 46 E HA -0.107 4.243 4.350 0.001 0.000 0.194 46 E C 1.494 178.134 176.600 0.067 0.000 0.994 46 E CA 1.462 57.938 56.400 0.127 0.000 0.801 46 E CB 0.109 29.876 29.700 0.110 0.000 0.743 46 E HN 0.748 nan 8.360 nan 0.000 0.453 47 G N 0.498 109.329 108.800 0.052 0.000 2.422 47 G HA2 -0.209 3.751 3.960 0.001 0.000 0.218 47 G HA3 -0.209 3.751 3.960 0.001 0.000 0.218 47 G C 1.498 176.422 174.900 0.041 0.000 1.146 47 G CA 0.777 45.900 45.100 0.038 0.000 0.769 47 G HN 0.339 nan 8.290 nan 0.000 0.547 48 A N -0.371 122.476 122.820 0.044 0.000 2.132 48 A HA 0.471 4.792 4.320 0.001 0.000 0.213 48 A C 1.983 179.607 177.584 0.067 0.000 1.154 48 A CA 1.275 53.340 52.037 0.047 0.000 0.753 48 A CB -0.367 18.655 19.000 0.037 0.000 0.826 48 A HN 1.580 nan 8.150 nan 0.000 0.469 49 G N 0.308 109.157 108.800 0.081 0.000 2.246 49 G HA2 -0.184 3.777 3.960 0.001 0.000 0.273 49 G HA3 -0.184 3.777 3.960 0.001 0.000 0.273 49 G C 0.305 175.294 174.900 0.149 0.000 1.055 49 G CA 0.902 46.064 45.100 0.104 0.000 0.851 49 G HN 1.530 nan 8.290 nan 0.000 0.500 50 T N -2.090 112.561 114.554 0.162 0.000 2.924 50 T HA 0.854 5.204 4.350 0.001 0.000 0.291 50 T C -0.482 174.401 174.700 0.304 0.000 1.045 50 T CA -0.300 61.894 62.100 0.158 0.000 1.015 50 T CB 2.789 71.701 68.868 0.074 0.000 1.103 50 T HN 1.633 nan 8.240 nan 0.000 0.496 51 Y N -1.520 118.872 120.300 0.154 0.000 2.656 51 Y HA 0.766 5.317 4.550 0.001 0.000 0.334 51 Y C -0.801 175.215 175.900 0.193 0.000 1.179 51 Y CA -1.119 57.087 58.100 0.176 0.000 1.050 51 Y CB 1.033 39.698 38.460 0.341 0.000 1.308 51 Y HN 1.018 nan 8.280 nan 0.000 0.456 52 T N -0.457 114.311 114.554 0.357 0.000 2.906 52 T HA 0.831 5.182 4.350 0.001 0.000 0.295 52 T C -0.613 174.363 174.700 0.461 0.000 1.075 52 T CA -0.379 61.898 62.100 0.295 0.000 1.005 52 T CB 1.220 70.177 68.868 0.148 0.000 1.136 52 T HN 1.672 nan 8.240 nan 0.000 0.498 53 C N -0.958 118.601 119.300 0.431 0.000 3.288 53 C HA 1.054 5.515 4.460 0.001 0.000 0.318 53 C C -0.031 175.189 174.990 0.382 0.000 1.356 53 C CA -0.436 58.838 59.018 0.426 0.000 1.359 53 C CB 1.048 29.091 27.740 0.505 0.000 1.688 53 C HN 1.543 nan 8.230 nan 0.000 0.467 54 G N 0.235 109.228 108.800 0.321 0.000 2.760 54 G HA2 0.739 4.700 3.960 0.001 0.000 0.296 54 G HA3 0.739 4.700 3.960 0.001 0.000 0.296 54 G C -1.514 173.516 174.900 0.217 0.000 1.427 54 G CA -0.284 44.918 45.100 0.169 0.000 1.109 54 G HN 1.810 nan 8.290 nan 0.000 0.553 55 W N 1.080 122.381 121.300 0.002 0.000 3.031 55 W HA 0.838 5.498 4.660 0.001 0.000 0.337 55 W C -1.664 174.871 176.519 0.027 0.000 1.187 55 W CA -1.355 55.991 57.345 0.001 0.000 1.166 55 W CB 2.270 31.802 29.460 0.119 0.000 1.437 55 W HN 0.483 nan 8.180 nan 0.000 0.551 56 D N 0.971 121.494 120.400 0.206 0.000 2.362 56 D HA 0.437 5.078 4.640 0.001 0.000 0.228 56 D C -0.478 175.914 176.300 0.155 0.000 1.326 56 D CA 0.348 54.410 54.000 0.104 0.000 0.927 56 D CB 0.678 41.476 40.800 -0.004 0.000 1.501 56 D HN 1.022 nan 8.370 nan 0.000 0.519 57 G N -0.054 108.878 108.800 0.220 0.000 2.349 57 G HA2 0.379 4.339 3.960 0.001 0.000 0.294 57 G HA3 0.379 4.339 3.960 0.001 0.000 0.294 57 G C -0.541 174.462 174.900 0.171 0.000 1.380 57 G CA -0.579 44.621 45.100 0.167 0.000 0.811 57 G HN 0.020 nan 8.290 nan 0.000 0.519 58 S N -0.096 115.683 115.700 0.133 0.000 2.651 58 S HA 0.379 4.850 4.470 0.001 0.000 0.246 58 S C 0.204 174.883 174.600 0.132 0.000 1.039 58 S CA -0.104 58.172 58.200 0.126 0.000 1.013 58 S CB 0.684 63.942 63.200 0.096 0.000 0.861 58 S HN 0.624 nan 8.310 nan 0.000 0.485 59 T N 2.520 117.164 114.554 0.149 0.000 2.824 59 T HA 0.294 4.645 4.350 0.001 0.000 0.280 59 T C -0.485 174.327 174.700 0.187 0.000 0.995 59 T CA -0.538 61.648 62.100 0.144 0.000 1.009 59 T CB 1.392 70.326 68.868 0.110 0.000 0.955 59 T HN 0.186 nan 8.240 nan 0.000 0.452 60 D N 2.144 122.650 120.400 0.178 0.000 2.389 60 D HA 0.406 5.047 4.640 0.001 0.000 0.247 60 D C -0.617 175.796 176.300 0.187 0.000 1.128 60 D CA -0.039 54.069 54.000 0.181 0.000 0.884 60 D CB 0.243 41.192 40.800 0.249 0.000 1.194 60 D HN 0.385 nan 8.370 nan 0.000 0.441 61 F N 1.192 121.169 119.950 0.045 0.000 2.613 61 F HA 0.710 5.238 4.527 0.001 0.000 0.310 61 F C -1.793 174.010 175.800 0.005 0.000 1.085 61 F CA -1.181 56.800 58.000 -0.033 0.000 0.945 61 F CB 1.181 40.085 39.000 -0.160 0.000 1.298 61 F HN 0.050 nan 8.300 nan 0.000 0.455 62 V N 3.191 123.222 119.914 0.194 0.000 2.567 62 V HA 0.695 4.816 4.120 0.001 0.000 0.298 62 V C -0.852 175.171 176.094 -0.117 0.000 1.047 62 V CA -0.516 61.748 62.300 -0.059 0.000 0.880 62 V CB 1.469 33.149 31.823 -0.239 0.000 1.009 62 V HN 1.067 nan 8.190 nan 0.000 0.429 63 V N 1.640 121.404 119.914 -0.250 0.000 3.007 63 V HA 1.163 5.284 4.120 0.001 0.000 0.311 63 V C 0.026 175.673 176.094 -0.745 0.000 1.120 63 V CA 0.193 62.038 62.300 -0.757 0.000 0.980 63 V CB 1.618 32.642 31.823 -1.332 0.000 1.033 63 V HN 1.477 nan 8.190 nan 0.000 0.429 64 G N 1.512 109.737 108.800 -0.958 0.000 2.344 64 G HA2 0.442 4.402 3.960 0.001 0.000 0.282 64 G HA3 0.442 4.402 3.960 0.001 0.000 0.282 64 G C -2.137 172.483 174.900 -0.467 0.000 1.281 64 G CA -0.488 44.012 45.100 -1.000 0.000 0.877 64 G HN 1.037 nan 8.290 nan 0.000 0.494 65 L N 0.015 121.124 121.223 -0.191 0.000 2.388 65 L HA 0.843 5.184 4.340 0.001 0.000 0.264 65 L C 0.768 177.605 176.870 -0.054 0.000 0.998 65 L CA 0.034 54.837 54.840 -0.062 0.000 0.817 65 L CB 2.048 44.138 42.059 0.052 0.000 1.338 65 L HN 1.429 nan 8.230 nan 0.000 0.414 66 G N 0.280 108.976 108.800 -0.172 0.000 2.725 66 G HA2 0.235 4.196 3.960 0.001 0.000 0.098 66 G HA3 0.235 4.196 3.960 0.001 0.000 0.098 66 G C -2.253 172.300 174.900 -0.578 0.000 1.188 66 G CA -0.391 44.412 45.100 -0.494 0.000 1.237 66 G HN 0.403 nan 8.290 nan 0.000 0.596 67 W N 1.452 122.861 121.300 0.183 0.000 2.883 67 W HA 0.448 5.108 4.660 0.001 0.000 0.335 67 W C 1.094 177.585 176.519 -0.047 0.000 1.083 67 W CA 0.059 57.471 57.345 0.112 0.000 1.233 67 W CB 2.048 31.558 29.460 0.083 0.000 1.412 67 W HN 0.679 nan 8.180 nan 0.000 0.490 68 S N 0.425 116.196 115.700 0.118 0.000 2.428 68 S HA -0.032 4.439 4.470 0.001 0.000 0.230 68 S C 0.629 175.231 174.600 0.004 0.000 1.014 68 S CA 0.820 58.932 58.200 -0.148 0.000 0.957 68 S CB -0.162 63.082 63.200 0.073 0.000 0.784 68 S HN 0.331 nan 8.310 nan 0.000 0.499 69 T N 2.179 116.815 114.554 0.136 0.000 2.791 69 T HA 0.651 5.002 4.350 0.001 0.000 0.288 69 T C 0.409 175.206 174.700 0.162 0.000 0.999 69 T CA -0.463 61.720 62.100 0.139 0.000 0.952 69 T CB 1.380 70.324 68.868 0.126 0.000 0.938 69 T HN 0.384 nan 8.240 nan 0.000 0.444 70 G N 1.817 110.716 108.800 0.165 0.000 2.636 70 G HA2 0.601 4.562 3.960 0.001 0.000 0.246 70 G HA3 0.601 4.562 3.960 0.001 0.000 0.246 70 G C -0.419 174.415 174.900 -0.111 0.000 1.216 70 G CA -0.187 44.958 45.100 0.073 0.000 0.854 70 G HN 1.041 nan 8.290 nan 0.000 0.572 71 A N -0.854 121.780 122.820 -0.309 0.000 2.564 71 A HA 0.749 5.069 4.320 0.001 0.000 0.291 71 A C -0.017 177.358 177.584 -0.348 0.000 1.102 71 A CA -0.004 51.836 52.037 -0.328 0.000 0.660 71 A CB 0.610 19.498 19.000 -0.187 0.000 1.283 71 A HN 2.059 nan 8.150 nan 0.000 0.430 72 A N 1.100 123.782 122.820 -0.231 0.000 3.063 72 A HA 0.507 4.828 4.320 0.001 0.000 0.263 72 A C 0.648 178.038 177.584 -0.322 0.000 1.736 72 A CA -0.001 51.835 52.037 -0.335 0.000 1.408 72 A CB -1.063 17.875 19.000 -0.104 0.000 1.108 72 A HN 0.790 nan 8.150 nan 0.000 0.621 73 R N -0.139 120.122 120.500 -0.398 0.000 2.674 73 R HA 0.613 4.954 4.340 0.001 0.000 0.266 73 R C -1.544 174.569 176.300 -0.312 0.000 1.016 73 R CA -0.937 54.950 56.100 -0.355 0.000 1.062 73 R CB 0.747 30.744 30.300 -0.505 0.000 1.142 73 R HN 0.133 nan 8.270 nan 0.000 0.517 74 D N 1.445 121.716 120.400 -0.214 0.000 2.295 74 D HA 0.282 4.923 4.640 0.001 0.000 0.248 74 D C -0.319 175.932 176.300 -0.082 0.000 1.154 74 D CA -0.073 53.849 54.000 -0.130 0.000 0.857 74 D CB 1.057 41.814 40.800 -0.072 0.000 1.117 74 D HN 0.389 nan 8.370 nan 0.000 0.468 75 I N 2.001 122.565 120.570 -0.010 0.000 2.330 75 I HA 0.150 4.321 4.170 0.001 0.000 0.289 75 I C 0.267 176.526 176.117 0.237 0.000 1.001 75 I CA -0.393 60.995 61.300 0.145 0.000 1.193 75 I CB 1.395 39.509 38.000 0.190 0.000 1.345 75 I HN 0.024 nan 8.210 nan 0.000 0.461 76 T N 6.079 120.779 114.554 0.244 0.000 2.829 76 T HA 0.539 4.890 4.350 0.001 0.000 0.282 76 T C -0.802 174.064 174.700 0.276 0.000 0.990 76 T CA -0.286 61.925 62.100 0.186 0.000 1.028 76 T CB 0.788 69.715 68.868 0.098 0.000 0.951 76 T HN 0.461 nan 8.240 nan 0.000 0.460 77 Y N -0.302 120.067 120.300 0.114 0.000 2.588 77 Y HA 0.812 5.363 4.550 0.001 0.000 0.343 77 Y C -0.613 175.334 175.900 0.079 0.000 1.065 77 Y CA -1.355 56.809 58.100 0.108 0.000 1.038 77 Y CB 1.509 40.043 38.460 0.124 0.000 1.297 77 Y HN 0.502 nan 8.280 nan 0.000 0.467 78 S N 1.565 117.333 115.700 0.114 0.000 2.614 78 S HA 0.897 5.368 4.470 0.001 0.000 0.288 78 S C -1.367 173.326 174.600 0.154 0.000 1.137 78 S CA 0.030 58.257 58.200 0.045 0.000 0.992 78 S CB 0.585 63.792 63.200 0.011 0.000 1.026 78 S HN 1.371 nan 8.310 nan 0.000 0.486 79 A N 3.237 126.175 122.820 0.197 0.000 2.454 79 A HA 0.841 5.162 4.320 0.001 0.000 0.302 79 A C -0.508 177.178 177.584 0.171 0.000 1.079 79 A CA -0.713 51.437 52.037 0.189 0.000 0.731 79 A CB 1.701 20.849 19.000 0.248 0.000 1.299 79 A HN 0.635 nan 8.150 nan 0.000 0.413 80 T N 1.499 116.146 114.554 0.156 0.000 2.771 80 T HA 0.527 4.878 4.350 0.001 0.000 0.281 80 T C -1.460 173.395 174.700 0.258 0.000 0.982 80 T CA 0.209 62.407 62.100 0.163 0.000 0.978 80 T CB 0.382 69.308 68.868 0.096 0.000 0.930 80 T HN 0.551 nan 8.240 nan 0.000 0.447 81 Y N 3.685 124.053 120.300 0.113 0.000 2.317 81 Y HA 0.382 4.933 4.550 0.002 0.000 0.325 81 Y C -1.124 174.851 175.900 0.124 0.000 1.066 81 Y CA -1.119 57.078 58.100 0.162 0.000 1.203 81 Y CB 0.875 39.450 38.460 0.192 0.000 1.127 81 Y HN 0.509 nan 8.280 nan 0.000 0.451 82 N N 5.170 123.715 118.700 -0.259 0.000 2.626 82 N HA 0.519 5.260 4.740 0.001 0.000 0.242 82 N C -0.472 174.775 175.510 -0.439 0.000 1.005 82 N CA 0.131 53.001 53.050 -0.299 0.000 0.905 82 N CB 1.772 40.141 38.487 -0.197 0.000 1.128 82 N HN 0.708 nan 8.380 nan 0.000 0.512 83 A N 0.710 123.264 122.820 -0.443 0.000 2.605 83 A HA 0.355 4.675 4.320 0.001 0.000 0.292 83 A C 0.944 178.457 177.584 -0.119 0.000 1.055 83 A CA -0.466 51.418 52.037 -0.255 0.000 0.969 83 A CB 0.010 18.831 19.000 -0.298 0.000 1.236 83 A HN 0.446 nan 8.150 nan 0.000 0.534 84 G N -0.585 108.136 108.800 -0.131 0.000 2.225 84 G HA2 0.456 4.417 3.960 0.001 0.000 0.245 84 G HA3 0.456 4.417 3.960 0.001 0.000 0.245 84 G C 1.242 176.110 174.900 -0.053 0.000 1.249 84 G CA 0.520 45.575 45.100 -0.074 0.000 0.919 84 G HN 1.674 nan 8.290 nan 0.000 0.486 85 G N 0.521 109.311 108.800 -0.017 0.000 2.162 85 G HA2 -0.175 3.786 3.960 0.001 0.000 0.260 85 G HA3 -0.175 3.786 3.960 0.001 0.000 0.260 85 G C 0.584 175.491 174.900 0.012 0.000 0.976 85 G CA 0.860 45.959 45.100 -0.002 0.000 0.655 85 G HN 1.597 nan 8.290 nan 0.000 0.533 86 S N -0.488 115.223 115.700 0.019 0.000 2.532 86 S HA 0.682 5.153 4.470 0.001 0.000 0.301 86 S C 0.582 175.125 174.600 -0.094 0.000 1.083 86 S CA 0.490 58.705 58.200 0.025 0.000 1.025 86 S CB 1.475 64.795 63.200 0.200 0.000 1.056 86 S HN 1.512 nan 8.310 nan 0.000 0.494 87 G N 2.070 110.670 108.800 -0.333 0.000 2.519 87 G HA2 0.481 4.442 3.960 0.001 0.000 0.306 87 G HA3 0.481 4.442 3.960 0.001 0.000 0.306 87 G C -0.384 173.662 174.900 -1.424 0.000 0.965 87 G CA -0.206 44.394 45.100 -0.834 0.000 1.291 87 G HN 0.698 nan 8.290 nan 0.000 0.450 88 S N 1.550 116.749 115.700 -0.835 0.000 2.537 88 S HA 0.716 5.187 4.470 0.001 0.000 0.271 88 S C -1.664 172.726 174.600 -0.350 0.000 1.148 88 S CA -0.697 57.121 58.200 -0.638 0.000 0.868 88 S CB 0.927 64.046 63.200 -0.136 0.000 1.115 88 S HN 0.437 nan 8.310 nan 0.000 0.461 89 Y N 1.789 122.203 120.300 0.190 0.000 2.499 89 Y HA 0.707 5.257 4.550 0.001 0.000 0.347 89 Y C -0.540 175.397 175.900 0.062 0.000 0.987 89 Y CA -1.161 57.092 58.100 0.255 0.000 1.044 89 Y CB 1.323 39.960 38.460 0.295 0.000 1.245 89 Y HN 0.549 nan 8.280 nan 0.000 0.461 90 L N 2.800 123.990 121.223 -0.056 0.000 2.276 90 L HA 0.930 5.271 4.340 0.001 0.000 0.286 90 L C -0.753 176.091 176.870 -0.044 0.000 1.024 90 L CA -0.373 54.274 54.840 -0.321 0.000 0.826 90 L CB 0.220 41.719 42.059 -0.933 0.000 1.211 90 L HN 0.766 nan 8.230 nan 0.000 0.422 91 A N 4.124 126.970 122.820 0.043 0.000 2.589 91 A HA 0.665 4.986 4.320 0.001 0.000 0.296 91 A C -1.290 176.359 177.584 0.109 0.000 1.062 91 A CA -0.661 51.455 52.037 0.131 0.000 0.686 91 A CB 1.321 20.531 19.000 0.351 0.000 1.282 91 A HN 0.355 nan 8.150 nan 0.000 0.404 92 V N 1.989 121.960 119.914 0.095 0.000 2.585 92 V HA 0.277 4.397 4.120 0.001 0.000 0.296 92 V C -0.362 175.826 176.094 0.157 0.000 1.035 92 V CA 0.624 63.011 62.300 0.145 0.000 1.084 92 V CB 0.275 32.168 31.823 0.117 0.000 0.953 92 V HN 0.823 nan 8.190 nan 0.000 0.483 93 Y N 3.564 123.821 120.300 -0.072 0.000 2.421 93 Y HA 0.775 5.326 4.550 0.001 0.000 0.339 93 Y C 0.078 175.710 175.900 -0.447 0.000 0.996 93 Y CA 0.011 57.870 58.100 -0.403 0.000 1.046 93 Y CB 2.027 40.285 38.460 -0.336 0.000 1.226 93 Y HN 0.815 nan 8.280 nan 0.000 0.445 94 G N 2.565 110.263 108.800 -1.838 0.000 2.488 94 G HA2 0.432 4.393 3.960 0.001 0.000 0.301 94 G HA3 0.432 4.393 3.960 0.001 0.000 0.301 94 G C -2.512 171.331 174.900 -1.762 0.000 1.339 94 G CA -0.881 43.280 45.100 -1.564 0.000 0.803 94 G HN 0.546 nan 8.290 nan 0.000 0.482 95 W N -1.125 119.517 121.300 -1.097 0.000 2.962 95 W HA 0.691 5.351 4.660 0.001 0.000 0.341 95 W C -0.521 175.888 176.519 -0.183 0.000 1.155 95 W CA -0.705 56.267 57.345 -0.623 0.000 1.165 95 W CB 2.341 31.346 29.460 -0.757 0.000 1.435 95 W HN 0.332 nan 8.180 nan 0.000 0.546 96 V N 2.395 122.371 119.914 0.103 0.000 2.628 96 V HA 0.229 4.350 4.120 0.001 0.000 0.306 96 V C 0.351 176.409 176.094 -0.060 0.000 1.045 96 V CA -0.660 61.590 62.300 -0.085 0.000 0.905 96 V CB 1.865 33.431 31.823 -0.428 0.000 0.997 96 V HN 0.612 nan 8.190 nan 0.000 0.436 97 N N 1.396 120.022 118.700 -0.123 0.000 2.250 97 N HA 0.002 4.743 4.740 0.001 0.000 0.181 97 N C 0.522 175.983 175.510 -0.082 0.000 1.017 97 N CA 0.786 53.782 53.050 -0.090 0.000 0.866 97 N CB 0.368 38.791 38.487 -0.107 0.000 0.985 97 N HN 0.578 nan 8.380 nan 0.000 0.429 98 S N 0.466 116.084 115.700 -0.137 0.000 2.689 98 S HA 0.414 4.885 4.470 0.001 0.000 0.274 98 S C -2.882 171.618 174.600 -0.168 0.000 1.176 98 S CA -1.189 56.941 58.200 -0.116 0.000 1.014 98 S CB 1.253 64.389 63.200 -0.106 0.000 1.071 98 S HN -0.183 nan 8.310 nan 0.000 0.478 99 P HA 0.107 nan 4.420 nan 0.000 0.268 99 P C -0.669 176.624 177.300 -0.011 0.000 1.205 99 P CA -0.113 62.964 63.100 -0.038 0.000 0.771 99 P CB 0.286 31.986 31.700 -0.000 0.000 0.858 100 Q N 1.552 121.387 119.800 0.058 0.000 2.274 100 Q HA 0.379 4.720 4.340 0.001 0.000 0.280 100 Q C -0.860 175.263 176.000 0.205 0.000 1.047 100 Q CA 0.096 55.979 55.803 0.133 0.000 0.907 100 Q CB 0.085 28.939 28.738 0.193 0.000 1.171 100 Q HN 0.568 nan 8.270 nan 0.000 0.381 101 A N 4.309 127.223 122.820 0.157 0.000 2.549 101 A HA 0.435 4.756 4.320 0.001 0.000 0.297 101 A C -1.550 175.830 177.584 -0.339 0.000 1.061 101 A CA -0.720 51.374 52.037 0.094 0.000 0.690 101 A CB 1.836 21.002 19.000 0.277 0.000 1.287 101 A HN 0.795 nan 8.150 nan 0.000 0.402 102 E N 0.908 120.664 120.200 -0.740 0.000 2.171 102 E HA 0.626 4.977 4.350 0.001 0.000 0.271 102 E C -1.649 174.480 176.600 -0.784 0.000 0.916 102 E CA -0.530 54.958 56.400 -1.520 0.000 0.774 102 E CB 1.183 29.755 29.700 -1.880 0.000 1.128 102 E HN 0.689 nan 8.360 nan 0.000 0.403 103 Y N 1.794 121.560 120.300 -0.890 0.000 2.545 103 Y HA 0.636 5.187 4.550 0.001 0.000 0.348 103 Y C -1.912 173.619 175.900 -0.616 0.000 1.002 103 Y CA -1.178 56.509 58.100 -0.688 0.000 1.039 103 Y CB 0.980 39.099 38.460 -0.570 0.000 1.271 103 Y HN 0.322 nan 8.280 nan 0.000 0.467 104 Y N 2.445 122.556 120.300 -0.316 0.000 2.457 104 Y HA 0.627 5.178 4.550 0.001 0.000 0.343 104 Y C -0.919 175.098 175.900 0.195 0.000 0.994 104 Y CA -1.432 56.615 58.100 -0.088 0.000 1.031 104 Y CB 2.278 40.543 38.460 -0.324 0.000 1.246 104 Y HN 0.616 nan 8.280 nan 0.000 0.449 105 I N 4.048 124.825 120.570 0.344 0.000 2.405 105 I HA 0.320 4.491 4.170 0.001 0.000 0.280 105 I C -0.914 175.347 176.117 0.241 0.000 1.027 105 I CA -0.770 60.636 61.300 0.176 0.000 1.161 105 I CB 0.940 38.797 38.000 -0.239 0.000 1.300 105 I HN 0.253 nan 8.210 nan 0.000 0.463 106 V N 6.848 126.965 119.914 0.338 0.000 2.389 106 V HA 0.157 4.278 4.120 0.001 0.000 0.264 106 V C 1.042 177.336 176.094 0.334 0.000 1.049 106 V CA -0.190 62.299 62.300 0.315 0.000 0.932 106 V CB 0.939 32.914 31.823 0.254 0.000 1.011 106 V HN 0.674 nan 8.190 nan 0.000 0.475 107 E N 2.055 122.396 120.200 0.235 0.000 2.216 107 E HA 0.160 4.511 4.350 0.001 0.000 0.192 107 E C 0.482 177.200 176.600 0.197 0.000 0.973 107 E CA 0.424 56.951 56.400 0.212 0.000 0.851 107 E CB 0.779 30.547 29.700 0.115 0.000 0.804 107 E HN 0.595 nan 8.360 nan 0.000 0.477 108 S N -0.942 114.868 115.700 0.183 0.000 2.570 108 S HA 0.567 5.038 4.470 0.001 0.000 0.270 108 S C -1.570 173.274 174.600 0.407 0.000 1.149 108 S CA -0.826 57.500 58.200 0.210 0.000 0.837 108 S CB 1.266 64.571 63.200 0.175 0.000 1.124 108 S HN 0.195 nan 8.310 nan 0.000 0.465 109 Y N -1.615 118.915 120.300 0.383 0.000 2.705 109 Y HA 0.839 5.390 4.550 0.001 0.000 0.332 109 Y C 0.329 176.434 175.900 0.343 0.000 1.221 109 Y CA -0.792 57.571 58.100 0.440 0.000 1.059 109 Y CB 0.172 38.901 38.460 0.448 0.000 1.298 109 Y HN 0.705 nan 8.280 nan 0.000 0.459 110 G N 0.215 109.246 108.800 0.384 0.000 3.229 110 G HA2 0.120 4.081 3.960 0.001 0.000 0.165 110 G HA3 0.120 4.081 3.960 0.001 0.000 0.165 110 G C -0.170 174.866 174.900 0.227 0.000 1.753 110 G CA 0.294 45.502 45.100 0.180 0.000 1.054 110 G HN 0.650 nan 8.290 nan 0.000 0.544 111 D N -1.260 119.256 120.400 0.194 0.000 2.317 111 D HA 0.057 4.697 4.640 0.001 0.000 0.211 111 D C -0.355 176.128 176.300 0.305 0.000 0.966 111 D CA 0.496 54.618 54.000 0.203 0.000 0.876 111 D CB 0.152 41.041 40.800 0.148 0.000 0.927 111 D HN 0.155 nan 8.370 nan 0.000 0.519 112 Y N 1.369 121.809 120.300 0.234 0.000 2.356 112 Y HA 0.265 4.816 4.550 0.001 0.000 0.334 112 Y C -0.346 175.633 175.900 0.133 0.000 0.958 112 Y CA -1.171 57.042 58.100 0.189 0.000 1.196 112 Y CB 0.510 39.114 38.460 0.241 0.000 1.137 112 Y HN -0.302 nan 8.280 nan 0.000 0.485 113 N N 8.216 126.742 118.700 -0.291 0.000 2.408 113 N HA 0.177 4.918 4.740 0.001 0.000 0.257 113 N C -2.019 173.044 175.510 -0.744 0.000 1.064 113 N CA -1.981 50.739 53.050 -0.551 0.000 0.952 113 N CB 1.639 39.899 38.487 -0.379 0.000 1.093 113 N HN 0.441 nan 8.380 nan 0.000 0.490 114 P HA 0.048 nan 4.420 nan 0.000 0.233 114 P C 0.677 177.399 177.300 -0.964 0.000 1.167 114 P CA 0.466 62.979 63.100 -0.979 0.000 0.770 114 P CB 0.215 30.812 31.700 -1.837 0.000 0.837 115 c N -0.787 117.397 118.600 -0.692 0.000 2.697 115 c HA 0.176 4.747 4.570 0.001 0.000 0.267 115 c C 2.794 176.679 174.090 -0.341 0.000 1.278 115 c CA 0.345 56.399 56.329 -0.459 0.000 1.708 115 c CB -1.750 40.588 42.510 -0.287 0.000 1.860 115 c HN 0.268 nan 8.230 nan 0.000 0.589 116 S N 2.922 118.386 115.700 -0.395 0.000 2.359 116 S HA -0.158 4.313 4.470 0.001 0.000 0.224 116 S C 1.565 176.031 174.600 -0.223 0.000 1.035 116 S CA 1.959 59.984 58.200 -0.293 0.000 1.018 116 S CB -0.259 62.737 63.200 -0.339 0.000 0.876 116 S HN 0.880 nan 8.310 nan 0.000 0.448 117 N N 0.767 119.323 118.700 -0.240 0.000 2.328 117 N HA 0.400 5.141 4.740 0.001 0.000 0.247 117 N C -0.435 174.990 175.510 -0.142 0.000 1.165 117 N CA -0.076 52.881 53.050 -0.154 0.000 0.873 117 N CB 0.038 38.460 38.487 -0.109 0.000 1.125 117 N HN 0.247 nan 8.380 nan 0.000 0.513 118 A N -0.108 122.607 122.820 -0.175 0.000 2.282 118 A HA 0.482 4.803 4.320 0.001 0.000 0.324 118 A C -0.281 177.243 177.584 -0.100 0.000 1.119 118 A CA -0.745 51.206 52.037 -0.143 0.000 0.880 118 A CB 0.876 19.757 19.000 -0.198 0.000 1.294 118 A HN 0.348 nan 8.150 nan 0.000 0.493 119 E N 0.647 120.802 120.200 -0.075 0.000 2.217 119 E HA 0.368 4.719 4.350 0.001 0.000 0.279 119 E C 0.433 177.009 176.600 -0.039 0.000 1.068 119 E CA -0.273 56.096 56.400 -0.051 0.000 0.882 119 E CB 0.454 30.128 29.700 -0.043 0.000 1.039 119 E HN 0.757 nan 8.360 nan 0.000 0.418 120 G N 4.194 112.978 108.800 -0.027 0.000 2.398 120 G HA2 0.196 4.157 3.960 0.001 0.000 0.246 120 G HA3 0.196 4.157 3.960 0.001 0.000 0.246 120 G C 0.294 175.200 174.900 0.011 0.000 1.289 120 G CA -0.355 44.741 45.100 -0.007 0.000 0.869 120 G HN 0.675 nan 8.290 nan 0.000 0.543 121 L N 2.545 123.785 121.223 0.028 0.000 3.168 121 L HA 0.364 4.705 4.340 0.001 0.000 0.277 121 L C 1.365 178.318 176.870 0.138 0.000 1.245 121 L CA 0.282 55.125 54.840 0.005 0.000 1.035 121 L CB -0.488 41.500 42.059 -0.117 0.000 1.399 121 L HN 1.039 nan 8.230 nan 0.000 0.580 122 G N 0.970 109.841 108.800 0.117 0.000 2.527 122 G HA2 -0.215 3.746 3.960 0.001 0.000 0.227 122 G HA3 -0.215 3.746 3.960 0.001 0.000 0.227 122 G C -0.175 174.764 174.900 0.066 0.000 1.291 122 G CA -0.199 44.981 45.100 0.133 0.000 0.904 122 G HN 0.287 nan 8.290 nan 0.000 0.577 123 T N -1.857 112.701 114.554 0.007 0.000 2.887 123 T HA 0.903 5.254 4.350 0.001 0.000 0.292 123 T C -0.478 174.030 174.700 -0.320 0.000 1.087 123 T CA 0.068 62.107 62.100 -0.101 0.000 1.009 123 T CB 1.969 70.825 68.868 -0.020 0.000 1.203 123 T HN 2.275 nan 8.240 nan 0.000 0.518 124 L N -2.104 118.933 121.223 -0.310 0.000 2.409 124 L HA 0.922 5.263 4.340 0.001 0.000 0.255 124 L C -1.209 175.590 176.870 -0.118 0.000 1.027 124 L CA -1.042 53.581 54.840 -0.361 0.000 0.834 124 L CB 1.647 43.285 42.059 -0.701 0.000 1.426 124 L HN 0.575 nan 8.230 nan 0.000 0.411 125 E N 0.956 121.092 120.200 -0.105 0.000 2.158 125 E HA 0.683 5.034 4.350 0.001 0.000 0.271 125 E C -1.176 175.393 176.600 -0.053 0.000 0.911 125 E CA -0.330 56.062 56.400 -0.013 0.000 0.767 125 E CB 1.865 31.558 29.700 -0.013 0.000 1.120 125 E HN 0.649 nan 8.360 nan 0.000 0.405 126 S N 2.312 118.054 115.700 0.070 0.000 2.543 126 S HA 0.200 4.671 4.470 0.001 0.000 0.273 126 S C -1.097 173.613 174.600 0.184 0.000 1.152 126 S CA -0.652 57.551 58.200 0.005 0.000 0.910 126 S CB 0.605 63.634 63.200 -0.286 0.000 1.105 126 S HN 0.555 nan 8.310 nan 0.000 0.465 127 D N 2.815 123.272 120.400 0.096 0.000 2.708 127 D HA -0.183 4.458 4.640 0.001 0.000 0.236 127 D C 0.893 177.266 176.300 0.123 0.000 1.146 127 D CA 1.697 55.766 54.000 0.115 0.000 0.662 127 D CB -1.454 39.441 40.800 0.158 0.000 1.059 127 D HN 1.473 nan 8.370 nan 0.000 0.428 128 G N -1.106 107.746 108.800 0.086 0.000 2.175 128 G HA2 -0.231 3.730 3.960 0.001 0.000 0.244 128 G HA3 -0.231 3.730 3.960 0.001 0.000 0.244 128 G C 0.169 175.100 174.900 0.050 0.000 0.982 128 G CA 0.702 45.837 45.100 0.059 0.000 0.641 128 G HN 0.974 nan 8.290 nan 0.000 0.527 129 S N -0.976 114.770 115.700 0.077 0.000 2.556 129 S HA 0.699 5.170 4.470 0.001 0.000 0.271 129 S C 0.073 174.695 174.600 0.036 0.000 1.135 129 S CA 0.561 58.761 58.200 0.001 0.000 0.858 129 S CB 1.462 64.585 63.200 -0.129 0.000 1.114 129 S HN 0.656 nan 8.310 nan 0.000 0.468 130 T N 3.538 118.083 114.554 -0.015 0.000 2.930 130 T HA 0.335 4.686 4.350 0.001 0.000 0.306 130 T C -1.223 173.446 174.700 -0.052 0.000 1.045 130 T CA 0.607 62.717 62.100 0.018 0.000 1.134 130 T CB -0.119 68.747 68.868 -0.003 0.000 0.961 130 T HN 0.448 nan 8.240 nan 0.000 0.545 131 Y N 0.920 121.217 120.300 -0.006 0.000 2.364 131 Y HA 0.317 4.868 4.550 0.001 0.000 0.340 131 Y C 1.032 176.935 175.900 0.004 0.000 0.975 131 Y CA -0.897 57.227 58.100 0.041 0.000 1.089 131 Y CB 1.341 39.860 38.460 0.100 0.000 1.192 131 Y HN 0.530 nan 8.280 nan 0.000 0.454 132 T N 3.932 118.573 114.554 0.145 0.000 2.834 132 T HA 0.352 4.702 4.350 0.001 0.000 0.298 132 T C -0.275 174.520 174.700 0.159 0.000 0.966 132 T CA -0.307 61.849 62.100 0.094 0.000 1.141 132 T CB 0.080 68.967 68.868 0.033 0.000 0.905 132 T HN 0.289 nan 8.240 nan 0.000 0.535 133 V N 4.131 124.122 119.914 0.128 0.000 2.459 133 V HA 0.673 4.794 4.120 0.001 0.000 0.295 133 V C 0.418 176.604 176.094 0.153 0.000 1.029 133 V CA -0.826 61.603 62.300 0.216 0.000 0.874 133 V CB 0.957 32.915 31.823 0.226 0.000 0.985 133 V HN 1.240 nan 8.190 nan 0.000 0.438 134 c N 1.848 120.546 118.600 0.163 0.000 3.332 134 c HA 0.962 5.533 4.570 0.001 0.000 0.329 134 c C -0.395 173.736 174.090 0.068 0.000 1.434 134 c CA -0.517 55.851 56.329 0.066 0.000 1.314 134 c CB 1.480 43.972 42.510 -0.030 0.000 1.664 134 c HN 0.930 nan 8.230 nan 0.000 0.457 135 T N 0.221 114.763 114.554 -0.019 0.000 2.853 135 T HA 0.779 5.130 4.350 0.001 0.000 0.311 135 T C -2.152 172.492 174.700 -0.092 0.000 1.307 135 T CA 0.062 62.077 62.100 -0.141 0.000 1.019 135 T CB 1.748 70.407 68.868 -0.348 0.000 1.264 135 T HN 1.218 nan 8.240 nan 0.000 0.497 136 D N -0.132 120.198 120.400 -0.116 0.000 2.639 136 D HA 0.518 5.159 4.640 0.001 0.000 0.271 136 D C -1.277 174.933 176.300 -0.151 0.000 1.254 136 D CA -0.550 53.393 54.000 -0.094 0.000 0.810 136 D CB 1.219 42.001 40.800 -0.029 0.000 1.351 136 D HN 0.425 nan 8.370 nan 0.000 0.427 137 T N 0.635 115.100 114.554 -0.148 0.000 2.824 137 T HA 0.556 4.907 4.350 0.001 0.000 0.280 137 T C -0.598 173.945 174.700 -0.262 0.000 0.995 137 T CA -0.924 61.058 62.100 -0.196 0.000 1.009 137 T CB 0.860 69.645 68.868 -0.139 0.000 0.955 137 T HN 0.191 nan 8.240 nan 0.000 0.452 138 R N 2.566 122.779 120.500 -0.480 0.000 2.310 138 R HA 0.422 4.763 4.340 0.001 0.000 0.324 138 R C -0.607 175.405 176.300 -0.480 0.000 0.955 138 R CA -0.566 55.187 56.100 -0.579 0.000 0.830 138 R CB 1.176 30.808 30.300 -1.113 0.000 1.154 138 R HN 0.532 nan 8.270 nan 0.000 0.458 139 T N 2.361 116.771 114.554 -0.240 0.000 2.749 139 T HA 0.188 4.539 4.350 0.001 0.000 0.287 139 T C 0.383 175.043 174.700 -0.068 0.000 0.970 139 T CA -0.593 61.428 62.100 -0.131 0.000 0.980 139 T CB 0.245 69.064 68.868 -0.082 0.000 0.924 139 T HN 0.629 nan 8.240 nan 0.000 0.456 140 N N 2.322 121.014 118.700 -0.014 0.000 2.725 140 N HA -0.152 4.589 4.740 0.001 0.000 0.251 140 N C -0.418 175.130 175.510 0.064 0.000 1.031 140 N CA 0.415 53.489 53.050 0.040 0.000 0.720 140 N CB -0.298 38.203 38.487 0.024 0.000 0.930 140 N HN 0.565 nan 8.380 nan 0.000 0.543 141 E N -0.142 120.128 120.200 0.116 0.000 2.222 141 E HA 0.376 4.727 4.350 0.001 0.000 0.267 141 E C -2.378 174.401 176.600 0.298 0.000 0.963 141 E CA -1.981 54.526 56.400 0.179 0.000 0.837 141 E CB 0.905 30.684 29.700 0.133 0.000 1.183 141 E HN -0.027 nan 8.360 nan 0.000 0.403 142 P HA -0.061 nan 4.420 nan 0.000 0.262 142 P C -0.457 176.957 177.300 0.190 0.000 1.182 142 P CA 0.598 63.795 63.100 0.162 0.000 0.761 142 P CB 0.501 32.273 31.700 0.120 0.000 0.795 143 S N 2.076 117.780 115.700 0.006 0.000 2.776 143 S HA 0.403 4.873 4.470 0.001 0.000 0.292 143 S C 1.038 175.337 174.600 -0.502 0.000 1.187 143 S CA -0.765 57.259 58.200 -0.293 0.000 0.834 143 S CB 0.318 63.356 63.200 -0.270 0.000 1.199 143 S HN 0.339 nan 8.310 nan 0.000 0.514 144 I N -0.812 119.147 120.570 -1.017 0.000 2.756 144 I HA 0.079 4.250 4.170 0.001 0.000 0.262 144 I C 1.511 177.380 176.117 -0.414 0.000 1.225 144 I CA 1.365 62.201 61.300 -0.773 0.000 1.472 144 I CB -0.943 36.379 38.000 -1.130 0.000 1.094 144 I HN 0.754 nan 8.210 nan 0.000 0.454 145 T N -2.203 112.155 114.554 -0.327 0.000 3.176 145 T HA 0.682 5.032 4.350 0.001 0.000 0.263 145 T C 1.011 175.653 174.700 -0.096 0.000 1.021 145 T CA 0.032 62.032 62.100 -0.168 0.000 0.905 145 T CB 0.451 69.248 68.868 -0.119 0.000 1.057 145 T HN 0.685 nan 8.240 nan 0.000 0.558 146 G N 1.474 110.215 108.800 -0.099 0.000 4.045 146 G HA2 -0.150 3.811 3.960 0.001 0.000 0.261 146 G HA3 -0.150 3.811 3.960 0.001 0.000 0.261 146 G C -0.098 174.803 174.900 0.001 0.000 1.772 146 G CA -0.171 44.907 45.100 -0.036 0.000 1.264 146 G HN 0.791 nan 8.290 nan 0.000 0.609 147 T N 1.451 116.023 114.554 0.030 0.000 2.937 147 T HA 0.755 5.106 4.350 0.001 0.000 0.297 147 T C -0.282 174.478 174.700 0.100 0.000 0.991 147 T CA 0.549 62.697 62.100 0.080 0.000 0.990 147 T CB 1.565 70.471 68.868 0.063 0.000 0.991 147 T HN 1.741 nan 8.240 nan 0.000 0.440 148 S N 1.573 117.385 115.700 0.187 0.000 2.636 148 S HA 0.703 5.174 4.470 0.001 0.000 0.268 148 S C -1.031 173.740 174.600 0.284 0.000 1.159 148 S CA -0.975 57.345 58.200 0.200 0.000 0.815 148 S CB 1.526 64.836 63.200 0.183 0.000 1.130 148 S HN 0.419 nan 8.310 nan 0.000 0.471 149 T N 2.339 117.013 114.554 0.200 0.000 2.767 149 T HA 0.726 5.077 4.350 0.001 0.000 0.284 149 T C -0.836 173.996 174.700 0.219 0.000 0.973 149 T CA -0.316 61.842 62.100 0.097 0.000 0.996 149 T CB -0.317 68.565 68.868 0.023 0.000 0.927 149 T HN 0.628 nan 8.240 nan 0.000 0.456 150 F N -0.593 119.394 119.950 0.061 0.000 2.685 150 F HA 0.768 5.295 4.527 0.001 0.000 0.315 150 F C -0.501 175.291 175.800 -0.014 0.000 1.126 150 F CA -1.244 56.791 58.000 0.058 0.000 0.950 150 F CB 0.833 39.929 39.000 0.160 0.000 1.360 150 F HN 0.230 nan 8.300 nan 0.000 0.469 151 T N 1.393 116.036 114.554 0.148 0.000 2.829 151 T HA 0.382 4.732 4.350 0.001 0.000 0.282 151 T C -0.728 173.936 174.700 -0.059 0.000 0.990 151 T CA -0.598 61.467 62.100 -0.058 0.000 1.028 151 T CB 1.304 70.129 68.868 -0.071 0.000 0.951 151 T HN 0.558 nan 8.240 nan 0.000 0.460 152 Q N 1.780 121.451 119.800 -0.214 0.000 2.241 152 Q HA 0.420 4.761 4.340 0.001 0.000 0.254 152 Q C -1.301 174.343 176.000 -0.593 0.000 0.917 152 Q CA -0.565 55.054 55.803 -0.306 0.000 0.919 152 Q CB 1.433 30.065 28.738 -0.177 0.000 1.237 152 Q HN 0.626 nan 8.270 nan 0.000 0.434 153 Y N 0.741 120.687 120.300 -0.589 0.000 2.341 153 Y HA 0.376 4.927 4.550 0.002 0.000 0.338 153 Y C -1.014 174.366 175.900 -0.867 0.000 0.965 153 Y CA -0.585 57.009 58.100 -0.844 0.000 1.108 153 Y CB 1.235 38.739 38.460 -1.595 0.000 1.180 153 Y HN 0.551 nan 8.280 nan 0.000 0.458 154 W N 1.375 122.510 121.300 -0.276 0.000 2.739 154 W HA 0.664 5.325 4.660 0.002 0.000 0.331 154 W C -0.768 175.883 176.519 0.219 0.000 1.049 154 W CA -0.678 56.643 57.345 -0.041 0.000 1.234 154 W CB 2.068 31.451 29.460 -0.129 0.000 1.404 154 W HN 0.238 nan 8.180 nan 0.000 0.477 155 S N 1.974 118.057 115.700 0.638 0.000 2.456 155 S HA 0.616 5.087 4.470 0.001 0.000 0.316 155 S C -0.830 174.107 174.600 0.562 0.000 1.089 155 S CA -0.699 57.863 58.200 0.602 0.000 1.101 155 S CB 1.119 64.653 63.200 0.557 0.000 0.995 155 S HN 0.210 nan 8.310 nan 0.000 0.468 156 V N 4.276 124.459 119.914 0.449 0.000 2.357 156 V HA 0.412 4.532 4.120 0.001 0.000 0.284 156 V C 0.452 176.642 176.094 0.161 0.000 1.018 156 V CA -0.860 61.601 62.300 0.270 0.000 0.841 156 V CB 1.246 33.067 31.823 -0.002 0.000 0.991 156 V HN 0.764 nan 8.190 nan 0.000 0.437 157 R N 3.111 123.609 120.500 -0.003 0.000 2.449 157 R HA 0.105 4.446 4.340 0.001 0.000 0.296 157 R C 1.117 177.311 176.300 -0.176 0.000 1.047 157 R CA 0.195 55.950 56.100 -0.574 0.000 1.018 157 R CB 0.537 30.576 30.300 -0.436 0.000 0.962 157 R HN 0.755 nan 8.270 nan 0.000 0.428 158 Q N 1.011 120.678 119.800 -0.223 0.000 2.187 158 Q HA -0.048 4.293 4.340 0.001 0.000 0.199 158 Q C 0.249 176.227 176.000 -0.037 0.000 0.957 158 Q CA 0.962 56.728 55.803 -0.061 0.000 0.857 158 Q CB 0.297 29.003 28.738 -0.054 0.000 0.929 158 Q HN 0.415 nan 8.270 nan 0.000 0.453 159 S N 1.135 116.788 115.700 -0.079 0.000 2.488 159 S HA 0.131 4.602 4.470 0.001 0.000 0.310 159 S C -0.784 173.802 174.600 -0.024 0.000 1.093 159 S CA -0.482 57.695 58.200 -0.039 0.000 1.129 159 S CB 0.281 63.460 63.200 -0.034 0.000 0.989 159 S HN 0.107 nan 8.310 nan 0.000 0.479 160 E N 3.300 123.500 120.200 -0.000 0.000 2.415 160 E HA 0.271 4.622 4.350 0.001 0.000 0.262 160 E C 0.413 177.050 176.600 0.063 0.000 1.038 160 E CA 0.036 56.456 56.400 0.033 0.000 0.921 160 E CB 0.577 30.270 29.700 -0.012 0.000 0.950 160 E HN 0.720 nan 8.360 nan 0.000 0.438 161 R N -0.692 119.879 120.500 0.118 0.000 2.752 161 R HA 0.413 4.754 4.340 0.001 0.000 0.271 161 R C -0.217 176.217 176.300 0.223 0.000 1.026 161 R CA -0.712 55.473 56.100 0.142 0.000 0.901 161 R CB 0.851 31.227 30.300 0.126 0.000 1.243 161 R HN 0.513 nan 8.270 nan 0.000 0.463 162 T N -2.799 111.883 114.554 0.214 0.000 3.043 162 T HA 0.240 4.591 4.350 0.001 0.000 0.272 162 T C -0.008 174.843 174.700 0.252 0.000 0.990 162 T CA 0.241 62.520 62.100 0.298 0.000 0.897 162 T CB -0.062 68.947 68.868 0.235 0.000 1.111 162 T HN 0.697 nan 8.240 nan 0.000 0.529 163 S N -0.917 114.783 115.700 -0.001 0.000 2.550 163 S HA 0.879 5.349 4.470 0.001 0.000 0.270 163 S C -0.206 174.100 174.600 -0.490 0.000 1.145 163 S CA -0.282 57.671 58.200 -0.413 0.000 0.852 163 S CB 1.783 64.872 63.200 -0.184 0.000 1.119 163 S HN 1.272 nan 8.310 nan 0.000 0.465 164 G N 0.565 108.920 108.800 -0.742 0.000 2.339 164 G HA2 0.409 4.370 3.960 0.001 0.000 0.275 164 G HA3 0.409 4.370 3.960 0.001 0.000 0.275 164 G C -1.343 173.383 174.900 -0.289 0.000 1.323 164 G CA -0.250 44.640 45.100 -0.351 0.000 0.927 164 G HN 1.060 nan 8.290 nan 0.000 0.486 165 T N 0.054 114.583 114.554 -0.041 0.000 2.841 165 T HA 0.602 4.953 4.350 0.001 0.000 0.283 165 T C -0.490 174.291 174.700 0.135 0.000 1.000 165 T CA -0.352 61.782 62.100 0.057 0.000 0.977 165 T CB 1.893 70.776 68.868 0.024 0.000 0.979 165 T HN 0.757 nan 8.240 nan 0.000 0.446 166 V N 3.637 123.651 119.914 0.166 0.000 2.350 166 V HA 0.283 4.404 4.120 0.001 0.000 0.276 166 V C 0.493 176.580 176.094 -0.013 0.000 1.028 166 V CA -0.618 61.744 62.300 0.103 0.000 0.860 166 V CB 1.358 33.230 31.823 0.080 0.000 0.990 166 V HN 0.998 nan 8.190 nan 0.000 0.453 167 T N 5.373 119.908 114.554 -0.031 0.000 2.987 167 T HA 0.113 4.464 4.350 0.001 0.000 0.288 167 T C 1.396 175.983 174.700 -0.188 0.000 0.981 167 T CA -0.148 61.885 62.100 -0.112 0.000 1.031 167 T CB 0.780 69.587 68.868 -0.102 0.000 0.976 167 T HN 0.413 nan 8.240 nan 0.000 0.612 168 V N 3.288 123.007 119.914 -0.325 0.000 2.332 168 V HA -0.157 3.964 4.120 0.001 0.000 0.248 168 V C 2.771 178.402 176.094 -0.771 0.000 1.055 168 V CA 2.325 64.255 62.300 -0.616 0.000 1.038 168 V CB -1.143 30.186 31.823 -0.822 0.000 0.651 168 V HN 0.915 nan 8.190 nan 0.000 0.450 169 G N 0.500 108.969 108.800 -0.551 0.000 2.545 169 G HA2 -0.361 3.599 3.960 0.001 0.000 0.222 169 G HA3 -0.361 3.599 3.960 0.001 0.000 0.222 169 G C 1.402 176.133 174.900 -0.283 0.000 1.126 169 G CA 1.339 46.238 45.100 -0.335 0.000 0.754 169 G HN 0.547 nan 8.290 nan 0.000 0.583 170 N N 0.234 118.737 118.700 -0.329 0.000 2.104 170 N HA -0.075 4.666 4.740 0.001 0.000 0.190 170 N C 1.880 177.048 175.510 -0.569 0.000 1.024 170 N CA 1.148 53.963 53.050 -0.391 0.000 0.853 170 N CB -0.515 37.706 38.487 -0.443 0.000 1.008 170 N HN 0.505 nan 8.380 nan 0.000 0.424 171 H N -0.537 118.126 119.070 -0.678 0.000 2.333 171 H HA -0.001 4.556 4.556 0.001 0.000 0.302 171 H C 1.702 176.294 175.328 -1.228 0.000 1.075 171 H CA 0.766 56.124 56.048 -1.149 0.000 1.348 171 H CB -0.347 28.562 29.762 -1.422 0.000 1.393 171 H HN 0.136 nan 8.280 nan 0.000 0.509 172 F N 1.784 121.217 119.950 -0.862 0.000 2.091 172 F HA -0.183 4.344 4.527 0.001 0.000 0.299 172 F C 2.252 177.933 175.800 -0.199 0.000 1.103 172 F CA 0.812 58.541 58.000 -0.451 0.000 1.228 172 F CB -1.220 37.701 39.000 -0.131 0.000 0.984 172 F HN 0.209 nan 8.300 nan 0.000 0.477 173 N N -1.358 117.348 118.700 0.010 0.000 2.069 173 N HA -0.281 4.460 4.740 0.001 0.000 0.191 173 N C 1.904 177.431 175.510 0.027 0.000 1.031 173 N CA 1.344 54.404 53.050 0.018 0.000 0.852 173 N CB -0.462 38.012 38.487 -0.023 0.000 1.018 173 N HN 0.222 nan 8.380 nan 0.000 0.423 174 Y N 0.566 120.779 120.300 -0.146 0.000 2.163 174 Y HA -0.192 4.359 4.550 0.001 0.000 0.288 174 Y C 1.774 177.791 175.900 0.194 0.000 1.136 174 Y CA 1.375 59.457 58.100 -0.031 0.000 1.147 174 Y CB -0.159 38.215 38.460 -0.144 0.000 0.987 174 Y HN 0.160 nan 8.280 nan 0.000 0.509 175 W N -0.107 121.269 121.300 0.127 0.000 2.374 175 W HA -0.104 4.557 4.660 0.002 0.000 0.288 175 W C 2.576 179.088 176.519 -0.010 0.000 1.218 175 W CA 1.190 58.509 57.345 -0.044 0.000 1.245 175 W CB -1.546 27.506 29.460 -0.680 0.000 1.126 175 W HN 0.235 nan 8.180 nan 0.000 0.545 176 A N 0.239 123.200 122.820 0.235 0.000 2.121 176 A HA -0.189 4.132 4.320 0.001 0.000 0.218 176 A C 1.904 179.514 177.584 0.043 0.000 1.154 176 A CA 1.218 53.352 52.037 0.161 0.000 0.679 176 A CB -0.661 18.416 19.000 0.128 0.000 0.795 176 A HN 0.432 nan 8.150 nan 0.000 0.458 177 Q N -1.287 118.495 119.800 -0.030 0.000 2.472 177 Q HA -0.055 4.286 4.340 0.001 0.000 0.208 177 Q C -0.054 175.666 176.000 -0.467 0.000 0.958 177 Q CA 0.787 56.431 55.803 -0.264 0.000 0.932 177 Q CB 0.016 28.510 28.738 -0.406 0.000 1.007 177 Q HN 0.918 nan 8.270 nan 0.000 0.508 178 H N -1.660 117.444 119.070 0.056 0.000 2.549 178 H HA 0.313 4.870 4.556 0.001 0.000 0.253 178 H C 0.610 176.089 175.328 0.251 0.000 1.170 178 H CA 0.281 56.416 56.048 0.145 0.000 0.943 178 H CB 1.067 30.952 29.762 0.205 0.000 1.849 178 H HN 0.269 nan 8.280 nan 0.000 0.603 179 G N 0.292 109.226 108.800 0.223 0.000 2.179 179 G HA2 -0.291 3.670 3.960 0.001 0.000 0.220 179 G HA3 -0.291 3.670 3.960 0.001 0.000 0.220 179 G C 0.055 175.060 174.900 0.175 0.000 0.990 179 G CA -0.365 44.853 45.100 0.197 0.000 0.646 179 G HN 0.359 nan 8.290 nan 0.000 0.517 180 F N 2.955 122.835 119.950 -0.117 0.000 2.504 180 F HA 0.550 5.078 4.527 0.001 0.000 0.369 180 F C 1.127 176.793 175.800 -0.224 0.000 1.082 180 F CA 0.554 58.337 58.000 -0.361 0.000 1.216 180 F CB 0.605 39.199 39.000 -0.677 0.000 1.108 180 F HN 0.245 nan 8.300 nan 0.000 0.554 181 G N 3.383 111.736 108.800 -0.746 0.000 2.525 181 G HA2 0.267 4.228 3.960 0.001 0.000 0.287 181 G HA3 0.267 4.228 3.960 0.001 0.000 0.287 181 G C -0.513 173.845 174.900 -0.903 0.000 1.350 181 G CA -0.030 44.685 45.100 -0.643 0.000 1.039 181 G HN 0.713 nan 8.290 nan 0.000 0.513 182 D N -2.669 117.274 120.400 -0.761 0.000 2.556 182 D HA 0.014 4.655 4.640 0.001 0.000 0.237 182 D C 0.763 176.297 176.300 -1.276 0.000 1.296 182 D CA -0.003 53.345 54.000 -1.088 0.000 0.807 182 D CB -0.303 40.153 40.800 -0.573 0.000 1.084 182 D HN 0.245 nan 8.370 nan 0.000 0.510 183 S N 0.830 116.038 115.700 -0.820 0.000 3.919 183 S HA 0.227 4.697 4.470 0.001 0.000 0.245 183 S C -0.308 174.009 174.600 -0.471 0.000 1.344 183 S CA -0.769 57.105 58.200 -0.543 0.000 0.896 183 S CB -1.122 61.888 63.200 -0.317 0.000 1.557 183 S HN 0.046 nan 8.310 nan 0.000 0.468 184 Y N 2.363 122.577 120.300 -0.143 0.000 2.526 184 Y HA 0.248 4.799 4.550 0.001 0.000 0.330 184 Y C 1.257 177.117 175.900 -0.066 0.000 1.156 184 Y CA -0.676 57.371 58.100 -0.089 0.000 1.419 184 Y CB 0.212 38.668 38.460 -0.007 0.000 1.250 184 Y HN 0.513 nan 8.280 nan 0.000 0.540 185 N N 1.849 120.587 118.700 0.063 0.000 2.694 185 N HA 0.197 4.938 4.740 0.001 0.000 0.303 185 N C -0.376 175.098 175.510 -0.060 0.000 1.364 185 N CA -0.505 52.516 53.050 -0.048 0.000 0.862 185 N CB 0.243 38.621 38.487 -0.181 0.000 1.107 185 N HN 0.381 nan 8.380 nan 0.000 0.512 186 F N 0.456 120.341 119.950 -0.107 0.000 2.480 186 F HA 0.367 4.895 4.527 0.001 0.000 0.319 186 F C 0.174 175.941 175.800 -0.056 0.000 1.230 186 F CA -0.521 57.331 58.000 -0.246 0.000 1.285 186 F CB 0.138 38.714 39.000 -0.707 0.000 1.208 186 F HN 0.326 nan 8.300 nan 0.000 0.579 187 Q N 2.168 122.152 119.800 0.306 0.000 2.313 187 Q HA 0.590 4.931 4.340 0.001 0.000 0.255 187 Q C -2.107 174.185 176.000 0.486 0.000 0.944 187 Q CA -0.802 55.192 55.803 0.318 0.000 0.881 187 Q CB 2.282 31.210 28.738 0.316 0.000 1.375 187 Q HN 1.045 nan 8.270 nan 0.000 0.422 188 V N 0.701 120.872 119.914 0.428 0.000 3.130 188 V HA 0.724 4.845 4.120 0.001 0.000 0.310 188 V C -0.958 175.336 176.094 0.333 0.000 1.158 188 V CA -1.189 61.347 62.300 0.392 0.000 1.029 188 V CB 2.050 34.069 31.823 0.326 0.000 1.057 188 V HN 0.915 nan 8.190 nan 0.000 0.436 189 M N 3.332 123.115 119.600 0.305 0.000 2.084 189 M HA 0.817 5.297 4.480 0.001 0.000 0.351 189 M C -0.171 176.288 176.300 0.265 0.000 1.240 189 M CA -0.012 55.443 55.300 0.259 0.000 1.083 189 M CB -0.065 32.705 32.600 0.283 0.000 1.593 189 M HN 1.321 nan 8.290 nan 0.000 0.463 190 A N 4.446 127.386 122.820 0.199 0.000 2.384 190 A HA 0.886 5.207 4.320 0.001 0.000 0.312 190 A C -1.404 176.283 177.584 0.173 0.000 1.113 190 A CA -0.773 51.351 52.037 0.145 0.000 0.779 190 A CB 1.571 20.599 19.000 0.048 0.000 1.307 190 A HN 0.595 nan 8.150 nan 0.000 0.436 191 V N 1.396 121.416 119.914 0.177 0.000 2.448 191 V HA 0.504 4.625 4.120 0.001 0.000 0.295 191 V C -0.096 175.959 176.094 -0.065 0.000 1.025 191 V CA -0.383 62.004 62.300 0.145 0.000 0.859 191 V CB 1.351 33.379 31.823 0.341 0.000 0.988 191 V HN 0.981 nan 8.190 nan 0.000 0.431 192 E N 3.655 123.728 120.200 -0.212 0.000 2.238 192 E HA 0.826 5.177 4.350 0.001 0.000 0.267 192 E C -0.883 175.117 176.600 -1.000 0.000 0.887 192 E CA -0.566 55.490 56.400 -0.573 0.000 0.769 192 E CB 2.129 31.766 29.700 -0.105 0.000 1.187 192 E HN 0.853 nan 8.360 nan 0.000 0.416 193 A N 2.965 124.719 122.820 -1.778 0.000 2.566 193 A HA 0.623 4.943 4.320 0.001 0.000 0.292 193 A C -0.930 176.129 177.584 -0.874 0.000 1.112 193 A CA -0.747 50.472 52.037 -1.364 0.000 0.707 193 A CB 0.581 18.684 19.000 -1.494 0.000 1.302 193 A HN 0.725 nan 8.150 nan 0.000 0.409 194 F N -0.793 118.919 119.950 -0.397 0.000 2.915 194 F HA 0.506 5.034 4.527 0.001 0.000 0.347 194 F C 0.269 176.028 175.800 -0.069 0.000 1.104 194 F CA 0.167 58.050 58.000 -0.194 0.000 1.126 194 F CB -0.004 38.881 39.000 -0.192 0.000 1.145 194 F HN 0.745 nan 8.300 nan 0.000 0.541 195 S N -0.480 115.113 115.700 -0.177 0.000 2.552 195 S HA 0.734 5.205 4.470 0.001 0.000 0.272 195 S C -0.139 174.486 174.600 0.042 0.000 1.150 195 S CA -0.385 57.816 58.200 0.002 0.000 0.849 195 S CB 1.252 64.476 63.200 0.039 0.000 1.113 195 S HN 1.630 nan 8.310 nan 0.000 0.458 196 G N 1.417 110.278 108.800 0.101 0.000 2.598 196 G HA2 0.217 4.178 3.960 0.001 0.000 0.244 196 G HA3 0.217 4.178 3.960 0.001 0.000 0.244 196 G C -0.104 174.901 174.900 0.174 0.000 1.302 196 G CA 0.261 45.420 45.100 0.100 0.000 0.903 196 G HN 2.438 nan 8.290 nan 0.000 0.575 197 S N -1.129 114.573 115.700 0.004 0.000 2.595 197 S HA 1.025 5.496 4.470 0.001 0.000 0.281 197 S C 0.075 174.182 174.600 -0.821 0.000 1.117 197 S CA 0.566 58.555 58.200 -0.352 0.000 0.873 197 S CB 2.030 65.079 63.200 -0.253 0.000 1.108 197 S HN 2.752 nan 8.310 nan 0.000 0.477 198 G N 0.265 107.986 108.800 -1.799 0.000 2.488 198 G HA2 0.675 4.636 3.960 0.001 0.000 0.301 198 G HA3 0.675 4.636 3.960 0.001 0.000 0.301 198 G C -1.207 172.683 174.900 -1.684 0.000 1.339 198 G CA -0.160 43.861 45.100 -1.798 0.000 0.803 198 G HN 1.788 nan 8.290 nan 0.000 0.482 199 S N -1.658 113.463 115.700 -0.964 0.000 2.556 199 S HA 0.963 5.434 4.470 0.001 0.000 0.271 199 S C -0.571 174.073 174.600 0.073 0.000 1.135 199 S CA 0.015 58.023 58.200 -0.320 0.000 0.858 199 S CB 1.847 64.936 63.200 -0.184 0.000 1.114 199 S HN 2.473 nan 8.310 nan 0.000 0.468 200 A N 0.630 123.633 122.820 0.305 0.000 2.574 200 A HA 0.889 5.210 4.320 0.001 0.000 0.297 200 A C -0.773 176.943 177.584 0.220 0.000 1.062 200 A CA -0.611 51.641 52.037 0.359 0.000 0.686 200 A CB 1.670 21.038 19.000 0.613 0.000 1.285 200 A HN 1.449 nan 8.150 nan 0.000 0.403 201 S N 0.593 116.372 115.700 0.131 0.000 2.672 201 S HA 0.667 5.138 4.470 0.001 0.000 0.291 201 S C -1.417 173.151 174.600 -0.052 0.000 1.145 201 S CA -0.358 57.857 58.200 0.026 0.000 1.013 201 S CB 0.985 64.209 63.200 0.041 0.000 1.017 201 S HN 1.231 nan 8.310 nan 0.000 0.487 202 V N 3.497 123.247 119.914 -0.273 0.000 2.656 202 V HA 0.701 4.822 4.120 0.001 0.000 0.307 202 V C -0.073 175.900 176.094 -0.203 0.000 1.051 202 V CA -0.753 61.357 62.300 -0.317 0.000 0.893 202 V CB 1.931 33.322 31.823 -0.720 0.000 0.999 202 V HN 0.789 nan 8.190 nan 0.000 0.426 203 S N 3.080 118.777 115.700 -0.005 0.000 2.473 203 S HA 0.859 5.330 4.470 0.001 0.000 0.307 203 S C -0.936 173.756 174.600 0.154 0.000 1.094 203 S CA -0.401 57.840 58.200 0.068 0.000 1.070 203 S CB 1.451 64.689 63.200 0.064 0.000 1.019 203 S HN 0.535 nan 8.310 nan 0.000 0.480 204 V N 3.742 123.762 119.914 0.178 0.000 2.876 204 V HA 0.879 4.999 4.120 0.001 0.000 0.312 204 V C -0.180 176.034 176.094 0.200 0.000 1.085 204 V CA -0.621 61.819 62.300 0.234 0.000 0.945 204 V CB 1.835 33.806 31.823 0.247 0.000 1.017 204 V HN 1.036 nan 8.190 nan 0.000 0.428 205 S N 0.000 115.860 115.700 0.266 0.000 2.498 205 S HA 0.000 4.471 4.470 0.001 0.000 0.327 205 S CA 0.000 58.373 58.200 0.289 0.000 1.107 205 S CB 0.000 63.316 63.200 0.192 0.000 0.593 205 S HN 0.000 nan 8.310 nan 0.000 0.517