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 2bjh_1_C DATA FIRST_RESID 1 DATA SEQUENCE ASTQGISEDL YNRLVEMATI SQAAYADLcN IPSTIIKGEK IYNAQTDING DATA SEQUENCE WILRDDTSKE IITVFRGTGS DTNLQLDTNY TLTPFDTLPQ CNDCEVHGGY DATA SEQUENCE YIGWISVQDQ VESLVKQQAS QYPDYALTVT GHALGASMAA LTAAQLSATY DATA SEQUENCE DNVRLYTFGE PRSGNQAFAS YMNDAFQVSS PETTQYFRVT HSNDGIPNLP DATA SEQUENCE PADEGYAHGG VEYWSVDPYS AQNTFVcTGD EVQcCEAQGG QGVNDAHTTY DATA SEQUENCE FGMTSGAcTW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 S N 0.561 116.286 115.700 0.042 0.000 2.649 2 S HA 0.646 5.116 4.470 0.001 0.000 0.274 2 S C -0.634 174.069 174.600 0.171 0.000 1.176 2 S CA 0.595 58.863 58.200 0.113 0.000 0.988 2 S CB 1.080 64.355 63.200 0.126 0.000 1.071 2 S HN 1.350 nan 8.310 nan 0.000 0.478 3 T N 1.480 116.134 114.554 0.168 0.000 2.906 3 T HA 0.647 4.998 4.350 0.001 0.000 0.295 3 T C -0.599 174.088 174.700 -0.021 0.000 1.061 3 T CA -0.752 61.404 62.100 0.093 0.000 1.000 3 T CB 1.696 70.580 68.868 0.025 0.000 1.103 3 T HN 0.738 nan 8.240 nan 0.000 0.486 4 Q N 0.743 120.381 119.800 -0.271 0.000 2.230 4 Q HA 0.557 4.897 4.340 0.001 0.000 0.248 4 Q C 0.329 176.106 176.000 -0.372 0.000 0.915 4 Q CA 0.408 55.756 55.803 -0.757 0.000 0.900 4 Q CB 0.576 28.729 28.738 -0.975 0.000 1.229 4 Q HN 1.599 nan 8.270 nan 0.000 0.439 5 G N 2.217 110.809 108.800 -0.347 0.000 2.850 5 G HA2 -0.125 3.836 3.960 0.001 0.000 0.686 5 G HA3 -0.125 3.836 3.960 0.001 0.000 0.686 5 G C -0.606 174.289 174.900 -0.009 0.000 1.164 5 G CA -0.131 44.886 45.100 -0.139 0.000 0.826 5 G HN 1.042 nan 8.290 nan 0.000 0.586 6 I N -1.150 119.458 120.570 0.062 0.000 3.239 6 I HA 0.918 5.089 4.170 0.001 0.000 0.314 6 I C 0.592 176.775 176.117 0.109 0.000 1.126 6 I CA -0.753 60.639 61.300 0.152 0.000 0.973 6 I CB 2.035 40.218 38.000 0.303 0.000 1.252 6 I HN 1.111 nan 8.210 nan 0.000 0.463 7 S N 0.400 116.180 115.700 0.134 0.000 2.585 7 S HA 0.123 4.594 4.470 0.001 0.000 0.273 7 S C 0.740 175.404 174.600 0.107 0.000 1.339 7 S CA -0.001 58.257 58.200 0.096 0.000 1.028 7 S CB 1.465 64.723 63.200 0.097 0.000 0.906 7 S HN 0.818 nan 8.310 nan 0.000 0.528 8 E N 1.203 121.445 120.200 0.070 0.000 2.153 8 E HA -0.152 4.198 4.350 0.001 0.000 0.194 8 E C 1.080 177.754 176.600 0.122 0.000 0.988 8 E CA 1.870 58.320 56.400 0.083 0.000 0.811 8 E CB -0.220 29.505 29.700 0.042 0.000 0.746 8 E HN 0.754 nan 8.360 nan 0.000 0.466 9 D N -0.139 120.308 120.400 0.078 0.000 2.091 9 D HA -0.141 4.500 4.640 0.001 0.000 0.199 9 D C 1.977 178.291 176.300 0.023 0.000 0.980 9 D CA 0.731 54.755 54.000 0.039 0.000 0.831 9 D CB -0.507 40.307 40.800 0.024 0.000 0.987 9 D HN 0.201 nan 8.370 nan 0.000 0.460 10 L N 0.761 122.021 121.223 0.061 0.000 2.081 10 L HA -0.228 4.112 4.340 0.001 0.000 0.212 10 L C 2.301 179.178 176.870 0.010 0.000 1.080 10 L CA 1.529 56.392 54.840 0.039 0.000 0.754 10 L CB -1.005 41.142 42.059 0.146 0.000 0.893 10 L HN 0.044 nan 8.230 nan 0.000 0.433 11 Y N 0.470 120.751 120.300 -0.032 0.000 2.114 11 Y HA -0.284 4.267 4.550 0.001 0.000 0.284 11 Y C 2.355 178.133 175.900 -0.203 0.000 1.143 11 Y CA 2.299 60.361 58.100 -0.063 0.000 1.135 11 Y CB -0.588 37.880 38.460 0.013 0.000 0.980 11 Y HN 0.393 nan 8.280 nan 0.000 0.499 12 N N -0.160 118.452 118.700 -0.147 0.000 2.069 12 N HA -0.232 4.509 4.740 0.001 0.000 0.191 12 N C 1.990 177.270 175.510 -0.384 0.000 1.031 12 N CA 1.685 54.562 53.050 -0.287 0.000 0.852 12 N CB -0.329 38.094 38.487 -0.107 0.000 1.018 12 N HN 0.309 nan 8.380 nan 0.000 0.423 13 R N 0.974 121.284 120.500 -0.317 0.000 2.096 13 R HA -0.044 4.296 4.340 0.001 0.000 0.235 13 R C 1.804 177.789 176.300 -0.525 0.000 1.127 13 R CA 1.006 56.868 56.100 -0.397 0.000 0.968 13 R CB -0.209 29.876 30.300 -0.359 0.000 0.861 13 R HN 0.229 nan 8.270 nan 0.000 0.440 14 L N 0.089 121.018 121.223 -0.489 0.000 2.093 14 L HA -0.126 4.214 4.340 0.001 0.000 0.208 14 L C 2.341 178.863 176.870 -0.580 0.000 1.085 14 L CA 0.786 55.384 54.840 -0.403 0.000 0.755 14 L CB -0.306 41.612 42.059 -0.234 0.000 0.904 14 L HN 0.102 nan 8.230 nan 0.000 0.435 15 V N -0.191 119.152 119.914 -0.951 0.000 2.427 15 V HA -0.255 3.866 4.120 0.001 0.000 0.248 15 V C 2.490 178.189 176.094 -0.657 0.000 1.051 15 V CA 1.762 63.418 62.300 -1.073 0.000 1.048 15 V CB -0.430 30.760 31.823 -1.055 0.000 0.666 15 V HN 0.495 nan 8.190 nan 0.000 0.456 16 E N -0.083 119.800 120.200 -0.527 0.000 2.051 16 E HA -0.229 4.122 4.350 0.001 0.000 0.192 16 E C 2.281 178.631 176.600 -0.417 0.000 0.991 16 E CA 1.419 57.565 56.400 -0.425 0.000 0.799 16 E CB -0.060 29.424 29.700 -0.360 0.000 0.748 16 E HN 0.357 nan 8.360 nan 0.000 0.449 17 M N 0.365 119.726 119.600 -0.399 0.000 2.213 17 M HA -0.080 4.401 4.480 0.001 0.000 0.263 17 M C 2.340 178.471 176.300 -0.282 0.000 1.062 17 M CA 1.252 56.395 55.300 -0.262 0.000 1.105 17 M CB -1.158 31.276 32.600 -0.277 0.000 1.385 17 M HN 0.182 nan 8.290 nan 0.000 0.417 18 A N 0.027 122.476 122.820 -0.619 0.000 1.930 18 A HA -0.115 4.206 4.320 0.001 0.000 0.217 18 A C 2.328 179.409 177.584 -0.839 0.000 1.175 18 A CA 2.106 53.337 52.037 -1.345 0.000 0.627 18 A CB -1.020 17.315 19.000 -1.108 0.000 0.815 18 A HN 0.479 nan 8.150 nan 0.000 0.443 19 T N 0.851 114.975 114.554 -0.715 0.000 2.674 19 T HA -0.140 4.211 4.350 0.001 0.000 0.265 19 T C 1.826 176.071 174.700 -0.759 0.000 1.039 19 T CA 1.634 63.209 62.100 -0.876 0.000 1.150 19 T CB -0.548 67.886 68.868 -0.724 0.000 0.864 19 T HN 0.460 nan 8.240 nan 0.000 0.427 20 I N 1.542 121.828 120.570 -0.475 0.000 2.118 20 I HA -0.223 3.947 4.170 0.001 0.000 0.241 20 I C 2.791 178.779 176.117 -0.215 0.000 1.070 20 I CA 1.254 62.374 61.300 -0.299 0.000 1.327 20 I CB -0.784 37.098 38.000 -0.197 0.000 1.034 20 I HN 0.183 nan 8.210 nan 0.000 0.405 21 S N 0.291 115.884 115.700 -0.178 0.000 2.365 21 S HA -0.226 4.244 4.470 0.001 0.000 0.225 21 S C 1.982 176.583 174.600 0.001 0.000 1.039 21 S CA 1.329 59.509 58.200 -0.033 0.000 1.033 21 S CB -0.324 62.902 63.200 0.044 0.000 0.887 21 S HN 0.449 nan 8.310 nan 0.000 0.447 22 Q N 0.565 120.241 119.800 -0.207 0.000 2.230 22 Q HA 0.143 4.484 4.340 0.001 0.000 0.202 22 Q C 2.384 178.445 176.000 0.103 0.000 0.963 22 Q CA 1.133 56.873 55.803 -0.105 0.000 0.866 22 Q CB -0.549 27.895 28.738 -0.491 0.000 0.931 22 Q HN 0.595 nan 8.270 nan 0.000 0.452 23 A N 0.789 123.545 122.820 -0.107 0.000 2.014 23 A HA 0.060 4.381 4.320 0.001 0.000 0.218 23 A C 2.228 179.927 177.584 0.193 0.000 1.163 23 A CA 1.226 53.389 52.037 0.210 0.000 0.652 23 A CB -0.392 18.638 19.000 0.050 0.000 0.808 23 A HN 0.309 nan 8.150 nan 0.000 0.449 24 A N -1.491 121.416 122.820 0.145 0.000 2.186 24 A HA -0.084 4.237 4.320 0.001 0.000 0.219 24 A C 1.833 179.616 177.584 0.331 0.000 1.159 24 A CA 1.288 53.488 52.037 0.272 0.000 0.680 24 A CB -0.782 18.374 19.000 0.261 0.000 0.787 24 A HN 0.618 nan 8.150 nan 0.000 0.467 25 Y N -1.116 119.325 120.300 0.235 0.000 2.373 25 Y HA 0.179 4.730 4.550 0.001 0.000 0.293 25 Y C 1.914 177.942 175.900 0.214 0.000 1.129 25 Y CA 1.117 59.346 58.100 0.215 0.000 1.226 25 Y CB 0.164 38.721 38.460 0.162 0.000 1.000 25 Y HN 0.299 nan 8.280 nan 0.000 0.549 26 A N -0.521 122.507 122.820 0.345 0.000 2.959 26 A HA 0.333 4.654 4.320 0.001 0.000 0.280 26 A C -0.306 177.383 177.584 0.175 0.000 0.953 26 A CA -0.157 52.022 52.037 0.236 0.000 1.047 26 A CB -0.146 18.957 19.000 0.172 0.000 1.147 26 A HN 0.295 nan 8.150 nan 0.000 0.489 27 D N 0.371 120.908 120.400 0.228 0.000 2.798 27 D HA -0.139 4.502 4.640 0.001 0.000 0.237 27 D C -0.027 176.074 176.300 -0.332 0.000 1.092 27 D CA 0.819 54.830 54.000 0.018 0.000 0.727 27 D CB -1.455 39.388 40.800 0.071 0.000 1.087 27 D HN 0.780 nan 8.370 nan 0.000 0.437 28 L N -1.181 119.798 121.223 -0.407 0.000 3.887 28 L HA -0.322 4.019 4.340 0.001 0.000 0.546 28 L C 1.474 178.261 176.870 -0.138 0.000 1.196 28 L CA 0.421 55.046 54.840 -0.358 0.000 0.777 28 L CB -1.804 39.832 42.059 -0.704 0.000 1.346 28 L HN 0.416 nan 8.230 nan 0.000 0.810 29 c N 1.036 119.680 118.600 0.072 0.000 2.943 29 c HA -0.092 4.479 4.570 0.001 0.000 0.296 29 c C 1.530 175.717 174.090 0.162 0.000 1.361 29 c CA 0.361 56.774 56.329 0.141 0.000 1.846 29 c CB -0.424 42.241 42.510 0.259 0.000 2.181 29 c HN 0.875 nan 8.230 nan 0.000 0.691 30 N N 1.777 120.563 118.700 0.143 0.000 2.253 30 N HA 0.066 4.807 4.740 0.001 0.000 0.291 30 N C -0.339 175.279 175.510 0.179 0.000 1.309 30 N CA 0.594 53.714 53.050 0.115 0.000 1.097 30 N CB -0.938 37.585 38.487 0.059 0.000 1.499 30 N HN 0.615 nan 8.380 nan 0.000 0.484 31 I N -2.657 117.939 120.570 0.042 0.000 2.918 31 I HA 0.536 4.707 4.170 0.001 0.000 0.316 31 I C -1.747 174.335 176.117 -0.058 0.000 1.001 31 I CA -2.849 58.423 61.300 -0.047 0.000 1.142 31 I CB 0.659 38.586 38.000 -0.123 0.000 1.356 31 I HN 0.076 nan 8.210 nan 0.000 0.524 32 P HA -0.031 nan 4.420 nan 0.000 0.257 32 P C 0.774 178.029 177.300 -0.075 0.000 1.189 32 P CA 0.145 63.195 63.100 -0.083 0.000 0.780 32 P CB 0.695 32.327 31.700 -0.113 0.000 0.772 33 S N 2.123 117.790 115.700 -0.055 0.000 2.461 33 S HA -0.225 4.246 4.470 0.001 0.000 0.246 33 S C 1.668 176.236 174.600 -0.052 0.000 1.007 33 S CA 1.742 59.912 58.200 -0.050 0.000 0.976 33 S CB -1.584 61.594 63.200 -0.037 0.000 0.763 33 S HN 0.634 nan 8.310 nan 0.000 0.508 34 T N -0.206 114.312 114.554 -0.059 0.000 2.962 34 T HA 0.118 4.469 4.350 0.001 0.000 0.270 34 T C 0.887 175.550 174.700 -0.061 0.000 1.088 34 T CA 0.445 62.511 62.100 -0.056 0.000 1.127 34 T CB -0.590 68.239 68.868 -0.065 0.000 0.883 34 T HN 0.551 nan 8.240 nan 0.000 0.493 35 I N 1.474 121.998 120.570 -0.077 0.000 2.353 35 I HA 0.484 4.655 4.170 0.001 0.000 0.293 35 I C -1.192 174.878 176.117 -0.077 0.000 0.992 35 I CA -1.502 59.749 61.300 -0.082 0.000 1.268 35 I CB 0.773 38.710 38.000 -0.105 0.000 1.387 35 I HN -0.003 nan 8.210 nan 0.000 0.478 36 I N 7.693 128.223 120.570 -0.067 0.000 2.342 36 I HA 0.277 4.448 4.170 0.001 0.000 0.291 36 I C 0.490 176.562 176.117 -0.075 0.000 1.010 36 I CA -0.206 61.058 61.300 -0.061 0.000 1.308 36 I CB 0.724 38.701 38.000 -0.038 0.000 1.400 36 I HN 0.492 nan 8.210 nan 0.000 0.488 37 K N 4.602 124.946 120.400 -0.092 0.000 2.368 37 K HA 0.506 4.826 4.320 0.001 0.000 0.282 37 K C 0.333 176.904 176.600 -0.048 0.000 1.035 37 K CA -0.033 56.183 56.287 -0.118 0.000 0.973 37 K CB 0.601 32.986 32.500 -0.192 0.000 0.957 37 K HN 0.855 nan 8.250 nan 0.000 0.474 38 G N 2.809 111.610 108.800 0.002 0.000 3.356 38 G HA2 0.095 4.055 3.960 0.001 0.000 0.178 38 G HA3 0.095 4.055 3.960 0.001 0.000 0.178 38 G C -0.885 174.091 174.900 0.128 0.000 1.175 38 G CA -0.336 44.795 45.100 0.050 0.000 0.840 38 G HN 0.656 nan 8.290 nan 0.000 0.658 39 E N 0.181 120.447 120.200 0.110 0.000 2.404 39 E HA 0.335 4.686 4.350 0.001 0.000 0.261 39 E C -0.042 176.648 176.600 0.150 0.000 1.074 39 E CA -0.141 56.324 56.400 0.107 0.000 0.917 39 E CB 0.741 30.473 29.700 0.053 0.000 0.965 39 E HN 0.328 nan 8.360 nan 0.000 0.433 40 K N 4.316 124.756 120.400 0.067 0.000 2.213 40 K HA 0.299 4.620 4.320 0.001 0.000 0.270 40 K C -0.840 175.666 176.600 -0.155 0.000 1.002 40 K CA -0.526 55.678 56.287 -0.139 0.000 0.868 40 K CB 0.603 33.002 32.500 -0.167 0.000 1.093 40 K HN 0.507 nan 8.250 nan 0.000 0.454 41 I N 4.598 125.021 120.570 -0.244 0.000 2.428 41 I HA 0.300 4.470 4.170 0.001 0.000 0.289 41 I C -0.556 175.523 176.117 -0.063 0.000 1.019 41 I CA -0.594 60.629 61.300 -0.129 0.000 1.351 41 I CB 0.655 38.564 38.000 -0.152 0.000 1.412 41 I HN 0.654 nan 8.210 nan 0.000 0.513 42 Y N 5.944 126.156 120.300 -0.146 0.000 2.702 42 Y HA 0.426 4.977 4.550 0.001 0.000 0.336 42 Y C -1.630 174.222 175.900 -0.080 0.000 1.203 42 Y CA -1.096 56.926 58.100 -0.129 0.000 1.072 42 Y CB 1.683 40.057 38.460 -0.145 0.000 1.327 42 Y HN 0.625 nan 8.280 nan 0.000 0.456 43 N N 2.226 120.242 118.700 -1.140 0.000 2.777 43 N HA 0.318 5.058 4.740 0.001 0.000 0.260 43 N C -1.398 173.507 175.510 -1.009 0.000 1.113 43 N CA 0.394 52.988 53.050 -0.759 0.000 0.996 43 N CB 1.886 40.153 38.487 -0.366 0.000 1.584 43 N HN 0.955 nan 8.380 nan 0.000 0.573 44 A N 2.461 124.908 122.820 -0.623 0.000 2.291 44 A HA 0.065 4.386 4.320 0.001 0.000 0.220 44 A C 1.193 178.693 177.584 -0.140 0.000 1.262 44 A CA 0.541 52.419 52.037 -0.266 0.000 0.867 44 A CB 0.039 19.090 19.000 0.084 0.000 0.888 44 A HN 0.661 nan 8.150 nan 0.000 0.487 45 Q N -1.003 118.694 119.800 -0.172 0.000 2.387 45 Q HA -0.008 4.333 4.340 0.001 0.000 0.212 45 Q C 1.642 177.592 176.000 -0.084 0.000 0.925 45 Q CA 1.845 57.591 55.803 -0.095 0.000 0.901 45 Q CB -0.398 28.287 28.738 -0.088 0.000 1.020 45 Q HN 0.710 nan 8.270 nan 0.000 0.545 46 T N -2.613 111.868 114.554 -0.121 0.000 3.040 46 T HA 0.121 4.472 4.350 0.001 0.000 0.266 46 T C 0.183 174.829 174.700 -0.089 0.000 1.005 46 T CA 0.367 62.422 62.100 -0.076 0.000 0.906 46 T CB 0.135 68.965 68.868 -0.063 0.000 1.082 46 T HN 0.106 nan 8.240 nan 0.000 0.531 47 D N 1.156 121.454 120.400 -0.171 0.000 2.686 47 D HA -0.149 4.492 4.640 0.001 0.000 0.235 47 D C -0.681 175.549 176.300 -0.116 0.000 1.160 47 D CA 0.254 54.158 54.000 -0.161 0.000 0.645 47 D CB -1.523 39.267 40.800 -0.016 0.000 1.039 47 D HN 0.469 nan 8.370 nan 0.000 0.423 48 I N 1.497 121.964 120.570 -0.172 0.000 2.337 48 I HA 0.214 4.384 4.170 0.001 0.000 0.291 48 I C 0.687 176.773 176.117 -0.052 0.000 1.046 48 I CA -0.168 61.091 61.300 -0.068 0.000 1.324 48 I CB 0.537 38.514 38.000 -0.038 0.000 1.409 48 I HN 0.145 nan 8.210 nan 0.000 0.494 49 N N 4.953 123.642 118.700 -0.018 0.000 2.400 49 N HA 0.710 5.450 4.740 0.001 0.000 0.288 49 N C 0.061 175.437 175.510 -0.224 0.000 1.024 49 N CA -0.192 52.783 53.050 -0.125 0.000 0.894 49 N CB 2.919 41.313 38.487 -0.156 0.000 1.173 49 N HN 0.816 nan 8.380 nan 0.000 0.487 50 G N 0.631 109.148 108.800 -0.471 0.000 2.721 50 G HA2 0.651 4.612 3.960 0.001 0.000 0.296 50 G HA3 0.651 4.612 3.960 0.001 0.000 0.296 50 G C -1.991 172.528 174.900 -0.635 0.000 1.383 50 G CA -0.491 44.310 45.100 -0.498 0.000 0.788 50 G HN 0.361 nan 8.290 nan 0.000 0.500 51 W N -0.727 120.440 121.300 -0.222 0.000 3.248 51 W HA 0.479 5.139 4.660 0.001 0.000 0.311 51 W C -1.665 174.752 176.519 -0.170 0.000 1.258 51 W CA -0.626 56.632 57.345 -0.146 0.000 1.191 51 W CB 2.046 31.447 29.460 -0.099 0.000 1.389 51 W HN 0.336 nan 8.180 nan 0.000 0.561 52 I N 2.946 123.592 120.570 0.128 0.000 2.354 52 I HA 0.439 4.610 4.170 0.001 0.000 0.292 52 I C 0.076 176.210 176.117 0.029 0.000 0.989 52 I CA -0.404 60.915 61.300 0.031 0.000 1.188 52 I CB 0.796 38.802 38.000 0.011 0.000 1.342 52 I HN 0.030 nan 8.210 nan 0.000 0.457 53 L N 5.312 126.528 121.223 -0.012 0.000 2.256 53 L HA 0.741 5.081 4.340 0.001 0.000 0.261 53 L C -0.231 176.598 176.870 -0.067 0.000 1.022 53 L CA -1.070 53.743 54.840 -0.045 0.000 0.828 53 L CB 2.106 44.127 42.059 -0.062 0.000 1.374 53 L HN 0.514 nan 8.230 nan 0.000 0.436 54 R N 0.400 120.849 120.500 -0.084 0.000 2.522 54 R HA 0.202 4.542 4.340 0.001 0.000 0.283 54 R C -1.837 174.420 176.300 -0.072 0.000 1.074 54 R CA -0.495 55.547 56.100 -0.097 0.000 0.925 54 R CB 1.768 31.949 30.300 -0.198 0.000 1.205 54 R HN 0.628 nan 8.270 nan 0.000 0.436 55 D N 3.492 123.847 120.400 -0.075 0.000 2.485 55 D HA 0.085 4.726 4.640 0.001 0.000 0.256 55 D C -0.125 176.114 176.300 -0.103 0.000 1.141 55 D CA -0.224 53.720 54.000 -0.093 0.000 0.942 55 D CB 0.902 41.625 40.800 -0.129 0.000 1.003 55 D HN 0.530 nan 8.370 nan 0.000 0.507 56 D N 1.112 121.525 120.400 0.022 0.000 2.311 56 D HA -0.115 4.526 4.640 0.001 0.000 0.212 56 D C 1.387 177.685 176.300 -0.004 0.000 0.972 56 D CA 1.026 55.111 54.000 0.141 0.000 0.887 56 D CB 0.483 41.407 40.800 0.206 0.000 0.915 56 D HN 0.406 nan 8.370 nan 0.000 0.497 57 T N -0.768 113.752 114.554 -0.057 0.000 2.894 57 T HA -0.078 4.273 4.350 0.001 0.000 0.258 57 T C 1.849 176.479 174.700 -0.116 0.000 1.043 57 T CA 0.887 62.948 62.100 -0.065 0.000 1.141 57 T CB 0.091 68.925 68.868 -0.056 0.000 0.873 57 T HN 0.018 nan 8.240 nan 0.000 0.449 58 S N 0.049 115.650 115.700 -0.166 0.000 2.556 58 S HA 0.179 4.650 4.470 0.001 0.000 0.216 58 S C 0.196 174.622 174.600 -0.289 0.000 0.970 58 S CA -0.242 57.848 58.200 -0.184 0.000 0.912 58 S CB -0.520 62.584 63.200 -0.159 0.000 0.790 58 S HN 0.373 nan 8.310 nan 0.000 0.504 59 K N 1.489 121.587 120.400 -0.503 0.000 3.619 59 K HA -0.173 4.147 4.320 0.001 0.000 0.275 59 K C -0.686 175.420 176.600 -0.822 0.000 0.993 59 K CA 1.147 56.814 56.287 -1.033 0.000 0.787 59 K CB -1.618 30.538 32.500 -0.573 0.000 1.431 59 K HN 0.855 nan 8.250 nan 0.000 0.451 60 E N -0.388 119.441 120.200 -0.618 0.000 2.388 60 E HA 0.533 4.884 4.350 0.001 0.000 0.280 60 E C -0.849 175.728 176.600 -0.037 0.000 1.019 60 E CA -1.131 55.156 56.400 -0.189 0.000 0.806 60 E CB 1.383 31.012 29.700 -0.119 0.000 1.246 60 E HN 0.129 nan 8.360 nan 0.000 0.443 61 I N 1.996 122.579 120.570 0.022 0.000 2.412 61 I HA 0.453 4.623 4.170 0.001 0.000 0.296 61 I C -0.430 175.681 176.117 -0.009 0.000 0.987 61 I CA -1.022 60.273 61.300 -0.008 0.000 1.180 61 I CB 1.323 39.316 38.000 -0.012 0.000 1.340 61 I HN 0.432 nan 8.210 nan 0.000 0.455 62 I N 4.793 125.350 120.570 -0.021 0.000 2.418 62 I HA 0.279 4.450 4.170 0.001 0.000 0.287 62 I C -0.448 175.666 176.117 -0.006 0.000 1.008 62 I CA -0.371 60.929 61.300 -0.001 0.000 1.104 62 I CB 1.988 39.975 38.000 -0.021 0.000 1.264 62 I HN 0.499 nan 8.210 nan 0.000 0.438 63 T N 5.798 120.355 114.554 0.005 0.000 2.744 63 T HA 0.491 4.842 4.350 0.001 0.000 0.291 63 T C -0.146 174.505 174.700 -0.081 0.000 0.957 63 T CA -0.468 61.591 62.100 -0.069 0.000 1.002 63 T CB 1.387 70.214 68.868 -0.068 0.000 0.919 63 T HN 0.201 nan 8.240 nan 0.000 0.468 64 V N 4.484 124.320 119.914 -0.130 0.000 2.487 64 V HA 0.529 4.650 4.120 0.001 0.000 0.298 64 V C -0.753 175.266 176.094 -0.125 0.000 1.028 64 V CA -0.997 61.289 62.300 -0.024 0.000 0.860 64 V CB 1.020 32.894 31.823 0.085 0.000 0.991 64 V HN 0.766 nan 8.190 nan 0.000 0.427 65 F N 2.890 122.895 119.950 0.091 0.000 2.425 65 F HA 0.619 5.147 4.527 0.001 0.000 0.331 65 F C 0.624 176.412 175.800 -0.020 0.000 1.085 65 F CA -0.562 57.450 58.000 0.021 0.000 1.028 65 F CB 1.245 40.244 39.000 -0.003 0.000 1.177 65 F HN 0.360 nan 8.300 nan 0.000 0.487 66 R N 0.787 121.335 120.500 0.080 0.000 2.500 66 R HA 0.545 4.886 4.340 0.001 0.000 0.275 66 R C 0.503 176.670 176.300 -0.222 0.000 1.051 66 R CA -0.283 55.718 56.100 -0.164 0.000 1.088 66 R CB 0.855 31.048 30.300 -0.178 0.000 1.063 66 R HN 0.886 nan 8.270 nan 0.000 0.511 67 G N 0.498 108.977 108.800 -0.536 0.000 2.485 67 G HA2 0.014 3.975 3.960 0.001 0.000 0.260 67 G HA3 0.014 3.975 3.960 0.001 0.000 0.260 67 G C -0.729 174.182 174.900 0.017 0.000 1.459 67 G CA -0.459 44.571 45.100 -0.118 0.000 1.060 67 G HN 0.557 nan 8.290 nan 0.000 0.546 68 T N 0.292 114.987 114.554 0.235 0.000 2.769 68 T HA 0.445 4.795 4.350 0.001 0.000 0.293 68 T C 0.781 175.658 174.700 0.294 0.000 0.931 68 T CA 0.785 63.024 62.100 0.233 0.000 1.139 68 T CB 0.822 69.843 68.868 0.254 0.000 0.881 68 T HN 0.774 nan 8.240 nan 0.000 0.532 69 G N 2.007 110.929 108.800 0.204 0.000 4.773 69 G HA2 0.473 4.434 3.960 0.001 0.000 0.269 69 G HA3 0.473 4.434 3.960 0.001 0.000 0.269 69 G C -0.155 174.837 174.900 0.154 0.000 0.992 69 G CA -0.267 44.964 45.100 0.217 0.000 0.775 69 G HN 0.878 nan 8.290 nan 0.000 0.471 70 S N -0.983 114.796 115.700 0.133 0.000 2.586 70 S HA 0.269 4.740 4.470 0.001 0.000 0.277 70 S C 0.418 175.075 174.600 0.094 0.000 1.131 70 S CA 0.006 58.269 58.200 0.105 0.000 0.848 70 S CB 1.110 64.366 63.200 0.093 0.000 1.091 70 S HN 0.089 nan 8.310 nan 0.000 0.453 71 D N 1.737 122.184 120.400 0.079 0.000 2.190 71 D HA -0.175 4.465 4.640 0.001 0.000 0.200 71 D C 1.413 177.751 176.300 0.064 0.000 0.992 71 D CA 2.094 56.134 54.000 0.068 0.000 0.854 71 D CB -1.052 39.781 40.800 0.054 0.000 0.936 71 D HN 0.585 nan 8.370 nan 0.000 0.462 72 T N 1.179 115.769 114.554 0.060 0.000 2.674 72 T HA -0.127 4.224 4.350 0.001 0.000 0.265 72 T C 1.704 176.444 174.700 0.068 0.000 1.039 72 T CA 1.382 63.513 62.100 0.052 0.000 1.150 72 T CB -0.294 68.596 68.868 0.036 0.000 0.864 72 T HN 0.112 nan 8.240 nan 0.000 0.427 73 N N 1.211 119.959 118.700 0.080 0.000 2.094 73 N HA -0.051 4.690 4.740 0.001 0.000 0.191 73 N C 1.624 177.215 175.510 0.135 0.000 1.023 73 N CA 0.677 53.791 53.050 0.106 0.000 0.857 73 N CB -0.704 37.849 38.487 0.111 0.000 1.013 73 N HN 0.137 nan 8.380 nan 0.000 0.426 74 L N 1.403 122.698 121.223 0.119 0.000 2.127 74 L HA -0.137 4.204 4.340 0.001 0.000 0.211 74 L C 2.230 179.157 176.870 0.096 0.000 1.089 74 L CA 1.502 56.411 54.840 0.115 0.000 0.757 74 L CB -0.689 41.425 42.059 0.092 0.000 0.899 74 L HN 0.265 nan 8.230 nan 0.000 0.434 75 Q N -1.284 118.563 119.800 0.079 0.000 2.119 75 Q HA -0.139 4.202 4.340 0.001 0.000 0.201 75 Q C 2.221 178.271 176.000 0.084 0.000 0.972 75 Q CA 1.182 57.021 55.803 0.061 0.000 0.847 75 Q CB -0.051 28.715 28.738 0.048 0.000 0.903 75 Q HN 0.483 nan 8.270 nan 0.000 0.433 76 L N 0.111 121.406 121.223 0.121 0.000 2.240 76 L HA -0.134 4.207 4.340 0.001 0.000 0.211 76 L C 1.673 178.658 176.870 0.193 0.000 1.106 76 L CA 0.396 55.336 54.840 0.165 0.000 0.793 76 L CB -0.233 41.946 42.059 0.199 0.000 0.927 76 L HN 0.160 nan 8.230 nan 0.000 0.446 77 D N 0.233 120.762 120.400 0.215 0.000 2.087 77 D HA -0.172 4.469 4.640 0.001 0.000 0.192 77 D C 2.114 178.559 176.300 0.241 0.000 0.993 77 D CA 2.144 56.298 54.000 0.258 0.000 0.828 77 D CB -0.152 40.787 40.800 0.231 0.000 0.968 77 D HN 0.300 nan 8.370 nan 0.000 0.448 78 T N -1.727 112.884 114.554 0.095 0.000 3.160 78 T HA -0.030 4.320 4.350 0.001 0.000 0.257 78 T C 0.736 175.286 174.700 -0.251 0.000 1.147 78 T CA -0.231 61.803 62.100 -0.111 0.000 1.064 78 T CB -0.163 68.619 68.868 -0.143 0.000 0.949 78 T HN -0.137 nan 8.240 nan 0.000 0.526 79 N N 1.260 119.930 118.700 -0.049 0.000 2.521 79 N HA 0.129 4.870 4.740 0.001 0.000 0.236 79 N C -0.338 175.032 175.510 -0.234 0.000 1.067 79 N CA -0.401 52.584 53.050 -0.108 0.000 0.939 79 N CB 0.087 38.574 38.487 -0.000 0.000 1.201 79 N HN 0.540 nan 8.380 nan 0.000 0.511 80 Y N 0.774 120.823 120.300 -0.418 0.000 2.462 80 Y HA 0.028 4.579 4.550 0.001 0.000 0.293 80 Y C 0.701 176.480 175.900 -0.202 0.000 1.195 80 Y CA -0.479 57.329 58.100 -0.486 0.000 1.276 80 Y CB 0.486 38.717 38.460 -0.383 0.000 1.082 80 Y HN 0.178 nan 8.280 nan 0.000 0.514 81 T N 2.946 117.489 114.554 -0.020 0.000 2.817 81 T HA 0.094 4.445 4.350 0.001 0.000 0.295 81 T C 0.172 174.876 174.700 0.008 0.000 0.958 81 T CA -0.067 62.038 62.100 0.010 0.000 1.157 81 T CB 0.357 69.219 68.868 -0.011 0.000 0.898 81 T HN 0.156 nan 8.240 nan 0.000 0.536 82 L N 3.644 124.857 121.223 -0.016 0.000 2.418 82 L HA 0.292 4.633 4.340 0.001 0.000 0.274 82 L C 0.982 177.765 176.870 -0.146 0.000 1.135 82 L CA 0.040 54.785 54.840 -0.158 0.000 0.870 82 L CB 0.535 42.430 42.059 -0.273 0.000 1.154 82 L HN 0.590 nan 8.230 nan 0.000 0.462 83 T N 4.569 119.010 114.554 -0.189 0.000 2.893 83 T HA 0.488 4.839 4.350 0.001 0.000 0.291 83 T C -2.585 171.923 174.700 -0.320 0.000 1.028 83 T CA -1.802 60.171 62.100 -0.212 0.000 0.995 83 T CB 1.964 70.725 68.868 -0.178 0.000 1.051 83 T HN 0.180 nan 8.240 nan 0.000 0.470 84 P HA 0.176 nan 4.420 nan 0.000 0.268 84 P C -0.914 176.213 177.300 -0.288 0.000 1.205 84 P CA -0.311 62.663 63.100 -0.209 0.000 0.771 84 P CB 0.187 31.820 31.700 -0.111 0.000 0.858 85 F N 3.541 123.298 119.950 -0.322 0.000 2.605 85 F HA 0.103 4.630 4.527 0.001 0.000 0.352 85 F C 0.855 176.634 175.800 -0.035 0.000 1.236 85 F CA -0.339 57.529 58.000 -0.221 0.000 1.267 85 F CB -0.722 38.186 39.000 -0.153 0.000 1.632 85 F HN 0.246 nan 8.300 nan 0.000 0.639 86 D N 0.474 120.911 120.400 0.061 0.000 2.312 86 D HA -0.137 4.503 4.640 0.001 0.000 0.211 86 D C 2.226 178.535 176.300 0.014 0.000 0.964 86 D CA 1.473 55.510 54.000 0.062 0.000 0.877 86 D CB 0.032 40.915 40.800 0.137 0.000 0.924 86 D HN 0.478 nan 8.370 nan 0.000 0.515 87 T N -1.265 113.271 114.554 -0.031 0.000 3.023 87 T HA -0.025 4.325 4.350 0.001 0.000 0.266 87 T C 1.054 175.629 174.700 -0.209 0.000 1.093 87 T CA 0.070 62.138 62.100 -0.054 0.000 1.129 87 T CB 0.120 69.079 68.868 0.152 0.000 0.899 87 T HN -0.033 nan 8.240 nan 0.000 0.491 88 L N 1.919 122.868 121.223 -0.457 0.000 2.679 88 L HA 0.504 4.845 4.340 0.001 0.000 0.238 88 L C -2.209 174.557 176.870 -0.173 0.000 1.330 88 L CA -2.481 52.155 54.840 -0.340 0.000 0.935 88 L CB 1.435 43.178 42.059 -0.527 0.000 1.243 88 L HN -0.180 nan 8.230 nan 0.000 0.484 89 P HA -0.262 nan 4.420 nan 0.000 0.217 89 P C 1.198 178.490 177.300 -0.013 0.000 1.158 89 P CA 1.566 64.647 63.100 -0.032 0.000 0.887 89 P CB 0.071 31.764 31.700 -0.012 0.000 0.792 90 Q N -1.131 118.673 119.800 0.008 0.000 2.389 90 Q HA -0.185 4.156 4.340 0.001 0.000 0.213 90 Q C 0.893 176.935 176.000 0.071 0.000 0.989 90 Q CA 1.032 56.877 55.803 0.070 0.000 0.891 90 Q CB -1.997 26.828 28.738 0.145 0.000 0.923 90 Q HN 0.254 nan 8.270 nan 0.000 0.455 91 C N 3.346 122.594 119.300 -0.088 0.000 2.210 91 C HA 0.299 4.760 4.460 0.001 0.000 0.377 91 C C 0.312 175.299 174.990 -0.006 0.000 1.037 91 C CA -1.071 57.837 59.018 -0.183 0.000 1.405 91 C CB -2.145 25.358 27.740 -0.396 0.000 1.802 91 C HN 0.376 nan 8.230 nan 0.000 0.495 92 N N 3.048 121.776 118.700 0.046 0.000 2.483 92 N HA 0.102 4.843 4.740 0.001 0.000 0.264 92 N C 0.725 176.258 175.510 0.038 0.000 1.197 92 N CA 1.061 54.136 53.050 0.041 0.000 0.927 92 N CB 0.395 38.911 38.487 0.048 0.000 1.065 92 N HN 0.680 nan 8.380 nan 0.000 0.461 93 D N 0.582 120.993 120.400 0.019 0.000 3.046 93 D HA -0.202 4.439 4.640 0.001 0.000 0.210 93 D C -0.641 175.659 176.300 0.001 0.000 1.124 93 D CA 0.656 54.659 54.000 0.004 0.000 0.986 93 D CB -1.765 39.038 40.800 0.007 0.000 1.118 93 D HN 0.439 nan 8.370 nan 0.000 0.416 94 C N 1.778 121.095 119.300 0.028 0.000 2.576 94 C HA 0.397 4.858 4.460 0.001 0.000 0.401 94 C C 0.852 175.811 174.990 -0.051 0.000 1.314 94 C CA -0.320 58.725 59.018 0.045 0.000 1.855 94 C CB 0.100 27.935 27.740 0.158 0.000 2.537 94 C HN 0.060 nan 8.230 nan 0.000 0.578 95 E N 1.390 121.489 120.200 -0.168 0.000 2.314 95 E HA 0.648 4.999 4.350 0.001 0.000 0.272 95 E C -0.918 175.400 176.600 -0.471 0.000 0.884 95 E CA -0.590 55.637 56.400 -0.288 0.000 0.753 95 E CB 2.101 31.643 29.700 -0.262 0.000 1.213 95 E HN 0.580 nan 8.360 nan 0.000 0.432 96 V N -1.269 118.329 119.914 -0.527 0.000 3.074 96 V HA 0.407 4.527 4.120 0.001 0.000 0.314 96 V C 0.077 176.051 176.094 -0.201 0.000 1.117 96 V CA -1.070 60.889 62.300 -0.568 0.000 1.014 96 V CB 1.698 32.985 31.823 -0.894 0.000 1.057 96 V HN 0.838 nan 8.190 nan 0.000 0.438 97 H N 1.635 120.652 119.070 -0.089 0.000 3.238 97 H HA -0.028 4.529 4.556 0.001 0.000 0.250 97 H C 1.466 176.784 175.328 -0.016 0.000 0.826 97 H CA 1.015 57.090 56.048 0.046 0.000 1.409 97 H CB 0.617 30.314 29.762 -0.110 0.000 1.458 97 H HN 1.092 nan 8.280 nan 0.000 0.514 98 G N 3.819 112.673 108.800 0.091 0.000 2.532 98 G HA2 -0.280 3.681 3.960 0.001 0.000 0.222 98 G HA3 -0.280 3.681 3.960 0.001 0.000 0.222 98 G C 1.614 176.684 174.900 0.284 0.000 1.102 98 G CA 0.643 45.833 45.100 0.149 0.000 0.742 98 G HN 0.690 nan 8.290 nan 0.000 0.577 99 G N -0.590 108.462 108.800 0.419 0.000 2.426 99 G HA2 -0.003 3.958 3.960 0.001 0.000 0.214 99 G HA3 -0.003 3.958 3.960 0.001 0.000 0.214 99 G C 1.504 176.563 174.900 0.264 0.000 1.156 99 G CA 0.312 45.605 45.100 0.321 0.000 0.802 99 G HN 0.539 nan 8.290 nan 0.000 0.534 100 Y N -1.254 119.104 120.300 0.097 0.000 2.373 100 Y HA -0.050 4.500 4.550 0.001 0.000 0.293 100 Y C 2.469 178.449 175.900 0.134 0.000 1.129 100 Y CA 0.457 58.511 58.100 -0.078 0.000 1.226 100 Y CB -0.041 38.228 38.460 -0.319 0.000 1.000 100 Y HN 0.225 nan 8.280 nan 0.000 0.549 101 Y N 0.783 121.231 120.300 0.247 0.000 2.274 101 Y HA -0.234 4.317 4.550 0.001 0.000 0.290 101 Y C 2.035 178.085 175.900 0.250 0.000 1.145 101 Y CA 0.873 59.136 58.100 0.272 0.000 1.203 101 Y CB -0.342 38.246 38.460 0.213 0.000 0.984 101 Y HN 0.017 nan 8.280 nan 0.000 0.533 102 I N -0.257 120.431 120.570 0.197 0.000 2.493 102 I HA -0.143 4.027 4.170 0.001 0.000 0.254 102 I C 2.477 178.600 176.117 0.010 0.000 1.160 102 I CA 1.382 62.713 61.300 0.051 0.000 1.445 102 I CB -1.853 36.205 38.000 0.097 0.000 1.086 102 I HN 0.358 nan 8.210 nan 0.000 0.433 103 G N -0.095 108.755 108.800 0.085 0.000 2.411 103 G HA2 -0.217 3.743 3.960 0.001 0.000 0.213 103 G HA3 -0.217 3.743 3.960 0.001 0.000 0.213 103 G C 1.594 176.507 174.900 0.022 0.000 1.166 103 G CA 0.128 45.251 45.100 0.039 0.000 0.802 103 G HN 0.483 nan 8.290 nan 0.000 0.533 104 W N 2.606 123.849 121.300 -0.096 0.000 2.355 104 W HA -0.139 4.521 4.660 0.001 0.000 0.309 104 W C 2.288 178.738 176.519 -0.114 0.000 1.206 104 W CA 1.703 58.993 57.345 -0.092 0.000 1.284 104 W CB -0.199 29.266 29.460 0.008 0.000 1.145 104 W HN 0.313 nan 8.180 nan 0.000 0.502 105 I N 1.361 121.637 120.570 -0.490 0.000 2.361 105 I HA -0.223 3.948 4.170 0.001 0.000 0.251 105 I C 2.397 178.250 176.117 -0.439 0.000 1.133 105 I CA 2.015 62.934 61.300 -0.635 0.000 1.413 105 I CB -1.242 36.448 38.000 -0.517 0.000 1.073 105 I HN -0.019 nan 8.210 nan 0.000 0.424 106 S N 1.640 117.163 115.700 -0.294 0.000 2.507 106 S HA -0.027 4.444 4.470 0.001 0.000 0.235 106 S C 1.467 175.935 174.600 -0.220 0.000 0.988 106 S CA 0.735 58.806 58.200 -0.216 0.000 0.944 106 S CB -0.474 62.633 63.200 -0.155 0.000 0.762 106 S HN 0.612 nan 8.310 nan 0.000 0.526 107 V N -2.246 117.508 119.914 -0.268 0.000 3.329 107 V HA 0.358 4.479 4.120 0.001 0.000 0.317 107 V C 1.617 177.525 176.094 -0.309 0.000 1.495 107 V CA 0.096 62.274 62.300 -0.203 0.000 1.105 107 V CB -0.502 31.283 31.823 -0.063 0.000 0.985 107 V HN 0.399 nan 8.190 nan 0.000 0.475 108 Q N 1.358 120.794 119.800 -0.607 0.000 1.967 108 Q HA -0.232 4.108 4.340 0.001 0.000 0.202 108 Q C 1.725 177.490 176.000 -0.391 0.000 0.985 108 Q CA 2.652 57.922 55.803 -0.889 0.000 0.839 108 Q CB -0.198 27.815 28.738 -1.209 0.000 0.906 108 Q HN 0.652 nan 8.270 nan 0.000 0.423 109 D N 0.437 120.671 120.400 -0.277 0.000 2.204 109 D HA -0.291 4.350 4.640 0.001 0.000 0.189 109 D C 1.890 178.139 176.300 -0.084 0.000 1.006 109 D CA 1.906 55.822 54.000 -0.139 0.000 0.855 109 D CB -0.464 40.269 40.800 -0.113 0.000 0.946 109 D HN 0.468 nan 8.370 nan 0.000 0.448 110 Q N 0.508 120.256 119.800 -0.087 0.000 2.002 110 Q HA -0.164 4.177 4.340 0.001 0.000 0.204 110 Q C 2.381 178.374 176.000 -0.010 0.000 0.988 110 Q CA 1.747 57.526 55.803 -0.041 0.000 0.843 110 Q CB -0.064 28.648 28.738 -0.043 0.000 0.908 110 Q HN 0.110 nan 8.270 nan 0.000 0.420 111 V N 1.356 121.269 119.914 -0.002 0.000 2.282 111 V HA -0.311 3.809 4.120 0.001 0.000 0.249 111 V C 2.093 178.250 176.094 0.105 0.000 1.057 111 V CA 2.438 64.785 62.300 0.078 0.000 1.032 111 V CB -0.700 31.254 31.823 0.219 0.000 0.645 111 V HN 0.451 nan 8.190 nan 0.000 0.447 112 E N -0.100 120.160 120.200 0.100 0.000 2.150 112 E HA -0.147 4.203 4.350 0.001 0.000 0.193 112 E C 2.389 179.058 176.600 0.114 0.000 0.985 112 E CA 1.382 57.871 56.400 0.149 0.000 0.814 112 E CB -0.185 29.599 29.700 0.140 0.000 0.752 112 E HN 0.572 nan 8.360 nan 0.000 0.466 113 S N 1.206 116.944 115.700 0.063 0.000 2.343 113 S HA -0.132 4.339 4.470 0.001 0.000 0.219 113 S C 2.088 176.723 174.600 0.059 0.000 1.033 113 S CA 0.903 59.135 58.200 0.053 0.000 1.014 113 S CB -0.286 62.928 63.200 0.025 0.000 0.915 113 S HN 0.150 nan 8.310 nan 0.000 0.435 114 L N 1.248 122.498 121.223 0.045 0.000 1.970 114 L HA -0.111 4.229 4.340 0.001 0.000 0.212 114 L C 2.432 179.329 176.870 0.045 0.000 1.071 114 L CA 1.006 55.870 54.840 0.040 0.000 0.751 114 L CB -1.014 41.060 42.059 0.024 0.000 0.889 114 L HN 0.161 nan 8.230 nan 0.000 0.432 115 V N 0.207 120.146 119.914 0.042 0.000 2.317 115 V HA -0.383 3.738 4.120 0.001 0.000 0.251 115 V C 2.643 178.747 176.094 0.015 0.000 1.065 115 V CA 2.250 64.554 62.300 0.006 0.000 1.049 115 V CB -0.676 31.146 31.823 -0.002 0.000 0.651 115 V HN 0.473 nan 8.190 nan 0.000 0.450 116 K N -0.268 120.196 120.400 0.108 0.000 2.002 116 K HA -0.278 4.043 4.320 0.001 0.000 0.209 116 K C 2.341 179.019 176.600 0.130 0.000 1.048 116 K CA 2.092 58.492 56.287 0.187 0.000 0.930 116 K CB -0.250 32.366 32.500 0.193 0.000 0.714 116 K HN 0.550 nan 8.250 nan 0.000 0.438 117 Q N 0.026 119.882 119.800 0.094 0.000 2.029 117 Q HA -0.259 4.082 4.340 0.001 0.000 0.209 117 Q C 2.176 178.238 176.000 0.104 0.000 0.999 117 Q CA 2.029 57.881 55.803 0.082 0.000 0.857 117 Q CB -0.025 28.752 28.738 0.065 0.000 0.926 117 Q HN 0.363 nan 8.270 nan 0.000 0.415 118 Q N -0.271 119.593 119.800 0.107 0.000 2.135 118 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 118 Q C 1.983 178.106 176.000 0.205 0.000 0.981 118 Q CA 1.524 57.426 55.803 0.165 0.000 0.856 118 Q CB -0.591 28.174 28.738 0.045 0.000 0.902 118 Q HN 0.526 nan 8.270 nan 0.000 0.425 119 A N 1.278 124.167 122.820 0.114 0.000 1.933 119 A HA -0.195 4.126 4.320 0.001 0.000 0.218 119 A C 2.434 180.102 177.584 0.141 0.000 1.175 119 A CA 2.159 54.270 52.037 0.123 0.000 0.628 119 A CB -0.594 18.468 19.000 0.104 0.000 0.814 119 A HN 0.516 nan 8.150 nan 0.000 0.444 120 S N -0.339 115.430 115.700 0.116 0.000 2.355 120 S HA -0.218 4.252 4.470 0.001 0.000 0.222 120 S C 1.888 176.474 174.600 -0.024 0.000 1.031 120 S CA 1.295 59.530 58.200 0.059 0.000 0.993 120 S CB -0.657 62.573 63.200 0.051 0.000 0.859 120 S HN 0.665 nan 8.310 nan 0.000 0.453 121 Q N -0.106 119.661 119.800 -0.054 0.000 2.364 121 Q HA 0.039 4.379 4.340 0.001 0.000 0.207 121 Q C -0.280 175.290 176.000 -0.717 0.000 0.970 121 Q CA 0.839 56.449 55.803 -0.322 0.000 0.888 121 Q CB -0.107 28.457 28.738 -0.289 0.000 0.951 121 Q HN 0.795 nan 8.270 nan 0.000 0.469 122 Y N -1.861 118.332 120.300 -0.178 0.000 2.477 122 Y HA 0.233 4.783 4.550 0.001 0.000 0.340 122 Y C -2.002 173.849 175.900 -0.083 0.000 0.987 122 Y CA -2.088 55.817 58.100 -0.325 0.000 1.127 122 Y CB 0.976 39.024 38.460 -0.688 0.000 1.139 122 Y HN 0.021 nan 8.280 nan 0.000 0.637 123 P HA -0.226 nan 4.420 nan 0.000 0.216 123 P C 0.863 178.261 177.300 0.162 0.000 1.167 123 P CA 2.027 65.186 63.100 0.099 0.000 0.914 123 P CB 0.458 32.187 31.700 0.049 0.000 0.793 124 D N -3.232 117.285 120.400 0.196 0.000 2.178 124 D HA -0.107 4.534 4.640 0.001 0.000 0.202 124 D C 0.374 176.861 176.300 0.311 0.000 0.974 124 D CA 0.727 54.865 54.000 0.230 0.000 0.841 124 D CB -0.757 40.178 40.800 0.226 0.000 0.953 124 D HN 0.159 nan 8.370 nan 0.000 0.478 125 Y N 0.661 121.027 120.300 0.110 0.000 2.702 125 Y HA 0.249 4.800 4.550 0.001 0.000 0.336 125 Y C 0.855 176.785 175.900 0.050 0.000 1.235 125 Y CA -1.154 56.994 58.100 0.079 0.000 1.492 125 Y CB 0.004 38.519 38.460 0.091 0.000 1.308 125 Y HN -0.163 nan 8.280 nan 0.000 0.589 126 A N 4.612 127.498 122.820 0.110 0.000 2.293 126 A HA 0.660 4.980 4.320 0.001 0.000 0.302 126 A C -0.706 176.911 177.584 0.055 0.000 1.119 126 A CA -0.795 51.285 52.037 0.072 0.000 0.823 126 A CB 0.397 19.423 19.000 0.043 0.000 1.097 126 A HN 0.754 nan 8.150 nan 0.000 0.491 127 L N 1.384 122.627 121.223 0.033 0.000 2.307 127 L HA 0.510 4.851 4.340 0.001 0.000 0.282 127 L C -0.208 176.702 176.870 0.067 0.000 1.051 127 L CA -0.153 54.692 54.840 0.008 0.000 0.804 127 L CB 1.700 43.705 42.059 -0.091 0.000 1.197 127 L HN 0.708 nan 8.230 nan 0.000 0.431 128 T N 2.370 116.974 114.554 0.083 0.000 2.928 128 T HA 0.517 4.867 4.350 0.001 0.000 0.296 128 T C -0.485 174.307 174.700 0.154 0.000 1.000 128 T CA -0.423 61.770 62.100 0.154 0.000 0.989 128 T CB 2.049 71.029 68.868 0.188 0.000 1.005 128 T HN 0.177 nan 8.240 nan 0.000 0.442 129 V N 2.442 122.470 119.914 0.191 0.000 2.628 129 V HA 0.923 5.044 4.120 0.001 0.000 0.306 129 V C 0.232 176.468 176.094 0.236 0.000 1.045 129 V CA -0.614 61.807 62.300 0.202 0.000 0.905 129 V CB 1.921 33.886 31.823 0.237 0.000 0.997 129 V HN 0.964 nan 8.190 nan 0.000 0.436 130 T N 1.513 116.217 114.554 0.250 0.000 2.792 130 T HA 0.861 5.211 4.350 0.001 0.000 0.303 130 T C -0.535 174.341 174.700 0.293 0.000 1.310 130 T CA 0.281 62.549 62.100 0.280 0.000 1.007 130 T CB 1.912 70.964 68.868 0.306 0.000 1.335 130 T HN 1.576 nan 8.240 nan 0.000 0.504 131 G N 1.168 110.159 108.800 0.319 0.000 2.328 131 G HA2 0.447 4.407 3.960 0.001 0.000 0.295 131 G HA3 0.447 4.407 3.960 0.001 0.000 0.295 131 G C -2.111 173.004 174.900 0.358 0.000 1.413 131 G CA -0.593 44.687 45.100 0.299 0.000 0.817 131 G HN 0.980 nan 8.290 nan 0.000 0.546 132 H N 0.098 119.284 119.070 0.194 0.000 2.717 132 H HA 0.735 5.291 4.556 0.001 0.000 0.366 132 H C 0.616 176.066 175.328 0.203 0.000 1.132 132 H CA 1.004 57.173 56.048 0.202 0.000 1.180 132 H CB 1.710 31.586 29.762 0.189 0.000 1.678 132 H HN 2.318 nan 8.280 nan 0.000 0.537 133 A N 2.724 125.270 122.820 -0.457 0.000 5.351 133 A HA -0.356 3.965 4.320 0.001 0.000 0.289 133 A C 1.498 179.026 177.584 -0.093 0.000 2.064 133 A CA 1.739 53.694 52.037 -0.136 0.000 0.716 133 A CB -2.048 17.031 19.000 0.130 0.000 1.202 133 A HN 1.009 nan 8.150 nan 0.000 0.357 134 L N -0.597 120.560 121.223 -0.111 0.000 2.201 134 L HA 0.349 4.690 4.340 0.001 0.000 0.212 134 L C 2.287 178.890 176.870 -0.445 0.000 1.105 134 L CA 2.920 57.450 54.840 -0.518 0.000 0.775 134 L CB -1.853 39.956 42.059 -0.416 0.000 0.913 134 L HN 1.480 nan 8.230 nan 0.000 0.440 135 G N -0.513 108.189 108.800 -0.163 0.000 2.448 135 G HA2 -0.089 3.871 3.960 0.001 0.000 0.219 135 G HA3 -0.089 3.871 3.960 0.001 0.000 0.219 135 G C 1.548 176.425 174.900 -0.039 0.000 1.127 135 G CA 0.792 45.857 45.100 -0.059 0.000 0.766 135 G HN 0.695 nan 8.290 nan 0.000 0.552 136 A N 0.514 123.299 122.820 -0.057 0.000 1.930 136 A HA 0.159 4.480 4.320 0.001 0.000 0.215 136 A C 2.665 180.191 177.584 -0.096 0.000 1.176 136 A CA 1.915 53.946 52.037 -0.011 0.000 0.632 136 A CB -0.373 18.638 19.000 0.019 0.000 0.819 136 A HN 0.269 nan 8.150 nan 0.000 0.445 137 S N -0.303 115.259 115.700 -0.230 0.000 2.368 137 S HA -0.109 4.361 4.470 0.001 0.000 0.224 137 S C 2.048 176.464 174.600 -0.307 0.000 1.029 137 S CA 1.479 59.534 58.200 -0.242 0.000 0.988 137 S CB -0.304 62.674 63.200 -0.369 0.000 0.838 137 S HN 0.444 nan 8.310 nan 0.000 0.462 138 M N 1.421 120.745 119.600 -0.461 0.000 2.108 138 M HA -0.063 4.418 4.480 0.001 0.000 0.261 138 M C 2.371 178.269 176.300 -0.670 0.000 1.066 138 M CA 1.413 56.333 55.300 -0.633 0.000 1.107 138 M CB -1.624 30.421 32.600 -0.924 0.000 1.356 138 M HN 0.380 nan 8.290 nan 0.000 0.406 139 A N -0.463 122.156 122.820 -0.335 0.000 2.014 139 A HA 0.163 4.483 4.320 0.001 0.000 0.218 139 A C 2.366 179.932 177.584 -0.030 0.000 1.163 139 A CA 1.569 53.639 52.037 0.055 0.000 0.652 139 A CB -0.607 18.534 19.000 0.235 0.000 0.808 139 A HN 0.472 nan 8.150 nan 0.000 0.449 140 A N -0.282 122.464 122.820 -0.124 0.000 1.930 140 A HA 0.138 4.458 4.320 0.001 0.000 0.215 140 A C 2.073 179.605 177.584 -0.087 0.000 1.176 140 A CA 1.064 53.013 52.037 -0.147 0.000 0.632 140 A CB -0.417 18.542 19.000 -0.069 0.000 0.819 140 A HN 0.426 nan 8.150 nan 0.000 0.445 141 L N -0.728 120.379 121.223 -0.193 0.000 2.093 141 L HA -0.123 4.218 4.340 0.001 0.000 0.208 141 L C 2.722 179.281 176.870 -0.519 0.000 1.085 141 L CA 1.705 56.346 54.840 -0.331 0.000 0.755 141 L CB -0.913 40.864 42.059 -0.470 0.000 0.904 141 L HN 0.334 nan 8.230 nan 0.000 0.435 142 T N 0.054 114.378 114.554 -0.384 0.000 2.701 142 T HA -0.119 4.231 4.350 0.001 0.000 0.263 142 T C 2.053 176.797 174.700 0.073 0.000 1.040 142 T CA 1.312 63.341 62.100 -0.118 0.000 1.147 142 T CB -0.207 68.936 68.868 0.459 0.000 0.865 142 T HN 0.414 nan 8.240 nan 0.000 0.426 143 A N 1.642 124.530 122.820 0.113 0.000 1.892 143 A HA -0.001 4.320 4.320 0.001 0.000 0.218 143 A C 2.633 180.413 177.584 0.326 0.000 1.188 143 A CA 2.178 54.342 52.037 0.212 0.000 0.631 143 A CB -1.245 17.794 19.000 0.065 0.000 0.822 143 A HN 0.522 nan 8.150 nan 0.000 0.447 144 A N -1.147 121.820 122.820 0.244 0.000 1.865 144 A HA -0.226 4.095 4.320 0.001 0.000 0.217 144 A C 2.155 179.970 177.584 0.385 0.000 1.191 144 A CA 2.293 54.580 52.037 0.417 0.000 0.623 144 A CB -0.675 18.590 19.000 0.442 0.000 0.826 144 A HN 0.563 nan 8.150 nan 0.000 0.444 145 Q N 0.045 119.970 119.800 0.209 0.000 1.956 145 Q HA -0.171 4.170 4.340 0.001 0.000 0.208 145 Q C 1.915 178.071 176.000 0.260 0.000 0.998 145 Q CA 2.263 58.166 55.803 0.167 0.000 0.855 145 Q CB -0.649 28.158 28.738 0.116 0.000 0.928 145 Q HN 0.634 nan 8.270 nan 0.000 0.418 146 L N 0.062 121.468 121.223 0.305 0.000 2.089 146 L HA -0.276 4.065 4.340 0.001 0.000 0.213 146 L C 2.364 179.430 176.870 0.328 0.000 1.079 146 L CA 1.409 56.483 54.840 0.391 0.000 0.758 146 L CB -0.773 41.479 42.059 0.321 0.000 0.891 146 L HN 0.205 nan 8.230 nan 0.000 0.433 147 S N 0.063 115.898 115.700 0.224 0.000 2.407 147 S HA -0.278 4.192 4.470 0.001 0.000 0.235 147 S C 2.199 176.842 174.600 0.071 0.000 1.036 147 S CA 1.394 59.628 58.200 0.058 0.000 1.013 147 S CB -0.378 62.833 63.200 0.018 0.000 0.820 147 S HN 0.581 nan 8.310 nan 0.000 0.476 148 A N 1.046 123.957 122.820 0.152 0.000 1.873 148 A HA -0.084 4.237 4.320 0.001 0.000 0.215 148 A C 2.378 179.965 177.584 0.004 0.000 1.186 148 A CA 1.974 54.071 52.037 0.101 0.000 0.616 148 A CB -1.087 17.988 19.000 0.125 0.000 0.823 148 A HN 0.481 nan 8.150 nan 0.000 0.442 149 T N -1.304 113.225 114.554 -0.042 0.000 2.814 149 T HA 0.161 4.512 4.350 0.001 0.000 0.254 149 T C 0.191 174.655 174.700 -0.395 0.000 1.037 149 T CA 0.936 62.841 62.100 -0.325 0.000 1.143 149 T CB -0.265 68.200 68.868 -0.672 0.000 0.866 149 T HN 0.419 nan 8.240 nan 0.000 0.431 150 Y N 1.188 121.504 120.300 0.026 0.000 2.453 150 Y HA 0.468 5.018 4.550 0.001 0.000 0.326 150 Y C 0.835 176.713 175.900 -0.036 0.000 1.186 150 Y CA -1.643 56.463 58.100 0.011 0.000 1.200 150 Y CB 0.626 39.108 38.460 0.036 0.000 1.247 150 Y HN -0.068 nan 8.280 nan 0.000 0.482 151 D N -0.614 119.853 120.400 0.113 0.000 2.380 151 D HA -0.056 4.585 4.640 0.001 0.000 0.212 151 D C 0.178 176.466 176.300 -0.019 0.000 1.021 151 D CA 0.530 54.529 54.000 -0.002 0.000 0.884 151 D CB -0.115 40.680 40.800 -0.008 0.000 1.001 151 D HN 0.741 nan 8.370 nan 0.000 0.506 152 N N 1.338 120.067 118.700 0.048 0.000 3.091 152 N HA 0.123 4.863 4.740 0.001 0.000 0.301 152 N C -0.538 174.993 175.510 0.036 0.000 1.325 152 N CA -0.172 52.901 53.050 0.039 0.000 1.143 152 N CB 0.491 39.019 38.487 0.068 0.000 1.450 152 N HN -0.200 nan 8.380 nan 0.000 0.542 153 V N 1.021 120.928 119.914 -0.012 0.000 2.394 153 V HA 0.343 4.463 4.120 0.001 0.000 0.282 153 V C 0.279 176.456 176.094 0.138 0.000 1.031 153 V CA -0.714 61.608 62.300 0.037 0.000 0.881 153 V CB 1.016 32.846 31.823 0.011 0.000 0.982 153 V HN 0.438 nan 8.190 nan 0.000 0.451 154 R N 3.605 124.233 120.500 0.213 0.000 2.589 154 R HA 0.752 5.093 4.340 0.001 0.000 0.293 154 R C -1.380 175.012 176.300 0.152 0.000 0.963 154 R CA -0.871 55.360 56.100 0.218 0.000 0.905 154 R CB 2.117 32.507 30.300 0.150 0.000 1.144 154 R HN 0.532 nan 8.270 nan 0.000 0.459 155 L N 2.950 124.151 121.223 -0.038 0.000 2.381 155 L HA 0.460 4.801 4.340 0.001 0.000 0.274 155 L C -1.840 174.874 176.870 -0.260 0.000 0.988 155 L CA -0.573 54.168 54.840 -0.165 0.000 0.824 155 L CB 1.277 43.017 42.059 -0.532 0.000 1.263 155 L HN 0.532 nan 8.230 nan 0.000 0.410 156 Y N 2.926 123.267 120.300 0.068 0.000 2.326 156 Y HA 0.682 5.232 4.550 0.001 0.000 0.329 156 Y C 0.133 175.943 175.900 -0.150 0.000 0.973 156 Y CA -0.600 57.477 58.100 -0.038 0.000 1.162 156 Y CB 2.242 40.665 38.460 -0.061 0.000 1.147 156 Y HN 0.673 nan 8.280 nan 0.000 0.456 157 T N -0.187 114.230 114.554 -0.228 0.000 2.900 157 T HA 0.809 5.160 4.350 0.001 0.000 0.295 157 T C -1.179 173.126 174.700 -0.657 0.000 1.044 157 T CA -0.860 61.095 62.100 -0.242 0.000 0.995 157 T CB 1.428 70.301 68.868 0.007 0.000 1.072 157 T HN 0.201 nan 8.240 nan 0.000 0.473 158 F N 0.237 120.164 119.950 -0.038 0.000 2.547 158 F HA 0.674 5.201 4.527 0.001 0.000 0.316 158 F C 1.155 176.782 175.800 -0.288 0.000 1.121 158 F CA -0.551 57.248 58.000 -0.334 0.000 0.911 158 F CB 1.854 40.420 39.000 -0.724 0.000 1.179 158 F HN 1.107 nan 8.300 nan 0.000 0.443 159 G N 1.362 110.206 108.800 0.074 0.000 2.273 159 G HA2 -0.289 3.672 3.960 0.001 0.000 0.280 159 G HA3 -0.289 3.672 3.960 0.001 0.000 0.280 159 G C -0.029 174.968 174.900 0.161 0.000 1.047 159 G CA 0.014 45.305 45.100 0.318 0.000 0.869 159 G HN 0.744 nan 8.290 nan 0.000 0.502 160 E N 0.556 120.828 120.200 0.119 0.000 2.324 160 E HA 0.286 4.637 4.350 0.001 0.000 0.271 160 E C -1.877 174.860 176.600 0.230 0.000 1.028 160 E CA -1.788 54.686 56.400 0.124 0.000 0.890 160 E CB 0.948 30.717 29.700 0.115 0.000 1.004 160 E HN 0.233 nan 8.360 nan 0.000 0.431 161 P HA 0.058 nan 4.420 nan 0.000 0.273 161 P C -0.845 176.563 177.300 0.180 0.000 1.250 161 P CA -0.096 63.102 63.100 0.162 0.000 0.793 161 P CB 0.492 32.309 31.700 0.194 0.000 1.011 162 R N 0.762 121.210 120.500 -0.087 0.000 2.291 162 R HA 0.206 4.547 4.340 0.001 0.000 0.333 162 R C -0.179 176.163 176.300 0.070 0.000 1.082 162 R CA 0.172 56.123 56.100 -0.249 0.000 0.948 162 R CB -0.291 29.776 30.300 -0.390 0.000 1.009 162 R HN 0.473 nan 8.270 nan 0.000 0.460 163 S N 1.656 117.455 115.700 0.165 0.000 2.488 163 S HA 0.649 5.120 4.470 0.001 0.000 0.310 163 S C 0.312 174.878 174.600 -0.056 0.000 1.093 163 S CA -0.360 57.927 58.200 0.145 0.000 1.129 163 S CB 1.578 64.839 63.200 0.102 0.000 0.989 163 S HN 0.911 nan 8.310 nan 0.000 0.479 164 G N 3.076 111.810 108.800 -0.111 0.000 2.515 164 G HA2 0.000 3.961 3.960 0.001 0.000 0.686 164 G HA3 0.000 3.961 3.960 0.001 0.000 0.686 164 G C -0.694 174.051 174.900 -0.259 0.000 1.274 164 G CA -0.594 44.255 45.100 -0.417 0.000 0.874 164 G HN 0.986 nan 8.290 nan 0.000 0.631 165 N N -0.584 117.958 118.700 -0.263 0.000 2.443 165 N HA 0.475 5.216 4.740 0.001 0.000 0.294 165 N C 1.378 176.880 175.510 -0.013 0.000 1.289 165 N CA 0.172 53.100 53.050 -0.203 0.000 0.966 165 N CB 0.119 38.471 38.487 -0.225 0.000 1.122 165 N HN 0.651 nan 8.380 nan 0.000 0.569 166 Q N -0.949 118.836 119.800 -0.026 0.000 2.084 166 Q HA 0.089 4.429 4.340 0.001 0.000 0.202 166 Q C 1.882 177.907 176.000 0.042 0.000 0.978 166 Q CA 2.274 58.084 55.803 0.012 0.000 0.844 166 Q CB -0.798 27.936 28.738 -0.007 0.000 0.898 166 Q HN 0.736 nan 8.270 nan 0.000 0.426 167 A N -0.496 122.349 122.820 0.042 0.000 1.877 167 A HA -0.164 4.156 4.320 0.001 0.000 0.216 167 A C 1.968 179.623 177.584 0.119 0.000 1.186 167 A CA 1.379 53.456 52.037 0.067 0.000 0.620 167 A CB -0.997 18.033 19.000 0.050 0.000 0.822 167 A HN 0.554 nan 8.150 nan 0.000 0.443 168 F N 1.139 121.075 119.950 -0.022 0.000 2.161 168 F HA -0.097 4.430 4.527 0.002 0.000 0.300 168 F C 2.405 178.254 175.800 0.082 0.000 1.089 168 F CA 1.239 59.230 58.000 -0.015 0.000 1.282 168 F CB -0.335 38.576 39.000 -0.148 0.000 1.010 168 F HN 0.236 nan 8.300 nan 0.000 0.485 169 A N -0.689 122.165 122.820 0.056 0.000 1.930 169 A HA -0.103 4.217 4.320 0.001 0.000 0.217 169 A C 2.317 179.889 177.584 -0.019 0.000 1.175 169 A CA 1.688 53.725 52.037 -0.001 0.000 0.627 169 A CB -1.113 17.946 19.000 0.098 0.000 0.815 169 A HN 0.417 nan 8.150 nan 0.000 0.443 170 S N -1.494 114.217 115.700 0.019 0.000 2.382 170 S HA -0.159 4.312 4.470 0.001 0.000 0.228 170 S C 1.782 176.397 174.600 0.025 0.000 1.027 170 S CA 1.370 59.584 58.200 0.024 0.000 0.991 170 S CB -0.561 62.662 63.200 0.039 0.000 0.823 170 S HN 0.715 nan 8.310 nan 0.000 0.469 171 Y N 2.427 122.664 120.300 -0.106 0.000 2.145 171 Y HA -0.179 4.372 4.550 0.002 0.000 0.286 171 Y C 2.227 178.074 175.900 -0.089 0.000 1.145 171 Y CA 1.539 59.578 58.100 -0.102 0.000 1.148 171 Y CB -0.319 38.057 38.460 -0.140 0.000 0.981 171 Y HN 0.095 nan 8.280 nan 0.000 0.507 172 M N 0.590 120.135 119.600 -0.092 0.000 2.117 172 M HA -0.238 4.243 4.480 0.001 0.000 0.262 172 M C 1.706 178.079 176.300 0.123 0.000 1.065 172 M CA 1.469 56.755 55.300 -0.024 0.000 1.114 172 M CB -1.450 31.044 32.600 -0.175 0.000 1.361 172 M HN 0.396 nan 8.290 nan 0.000 0.408 173 N N 0.725 119.456 118.700 0.050 0.000 2.120 173 N HA -0.171 4.570 4.740 0.001 0.000 0.188 173 N C 1.443 176.961 175.510 0.012 0.000 1.024 173 N CA 1.575 54.657 53.050 0.052 0.000 0.852 173 N CB -0.555 37.936 38.487 0.007 0.000 1.003 173 N HN 0.426 nan 8.380 nan 0.000 0.424 174 D N 0.698 121.064 120.400 -0.057 0.000 2.097 174 D HA -0.030 4.610 4.640 0.001 0.000 0.195 174 D C 1.822 178.034 176.300 -0.147 0.000 0.989 174 D CA 1.472 55.411 54.000 -0.102 0.000 0.827 174 D CB -0.101 40.617 40.800 -0.137 0.000 0.966 174 D HN 0.222 nan 8.370 nan 0.000 0.456 175 A N -0.665 122.014 122.820 -0.236 0.000 1.898 175 A HA -0.027 4.294 4.320 0.001 0.000 0.216 175 A C 1.374 178.761 177.584 -0.328 0.000 1.181 175 A CA 0.803 52.637 52.037 -0.337 0.000 0.620 175 A CB -0.665 18.029 19.000 -0.509 0.000 0.819 175 A HN 0.315 nan 8.150 nan 0.000 0.442 176 F N 0.513 120.388 119.950 -0.124 0.000 2.819 176 F HA 0.250 4.777 4.527 0.001 0.000 0.294 176 F C 0.631 176.401 175.800 -0.050 0.000 1.166 176 F CA -0.089 57.875 58.000 -0.060 0.000 1.374 176 F CB -0.614 38.378 39.000 -0.014 0.000 0.956 176 F HN 0.316 nan 8.300 nan 0.000 0.509 177 Q N -1.373 118.452 119.800 0.042 0.000 2.407 177 Q HA -0.231 4.110 4.340 0.001 0.000 0.277 177 Q C 1.425 177.435 176.000 0.016 0.000 1.161 177 Q CA 0.471 56.281 55.803 0.013 0.000 0.924 177 Q CB -1.963 26.777 28.738 0.003 0.000 1.318 177 Q HN 0.389 nan 8.270 nan 0.000 0.513 178 V N -0.612 119.322 119.914 0.032 0.000 2.794 178 V HA -0.325 3.795 4.120 0.001 0.000 0.260 178 V C 2.079 178.152 176.094 -0.035 0.000 1.103 178 V CA 1.978 64.267 62.300 -0.017 0.000 1.125 178 V CB -0.502 31.309 31.823 -0.021 0.000 0.702 178 V HN 0.531 nan 8.190 nan 0.000 0.494 179 S N -0.623 115.064 115.700 -0.021 0.000 2.408 179 S HA -0.216 4.255 4.470 0.001 0.000 0.241 179 S C 1.069 175.654 174.600 -0.026 0.000 1.080 179 S CA 1.954 60.140 58.200 -0.023 0.000 1.109 179 S CB -0.171 63.019 63.200 -0.016 0.000 0.966 179 S HN 0.642 nan 8.310 nan 0.000 0.449 180 S N -1.512 114.173 115.700 -0.024 0.000 2.533 180 S HA 0.445 4.916 4.470 0.001 0.000 0.271 180 S C -2.500 172.090 174.600 -0.017 0.000 1.143 180 S CA -1.490 56.698 58.200 -0.020 0.000 0.891 180 S CB 1.546 64.742 63.200 -0.007 0.000 1.105 180 S HN -0.184 nan 8.310 nan 0.000 0.468 181 P HA -0.175 nan 4.420 nan 0.000 0.218 181 P C 0.710 178.043 177.300 0.055 0.000 1.165 181 P CA 1.117 64.227 63.100 0.017 0.000 0.922 181 P CB 0.084 31.805 31.700 0.036 0.000 0.794 182 E N -0.786 119.450 120.200 0.059 0.000 2.357 182 E HA -0.055 4.296 4.350 0.001 0.000 0.194 182 E C 0.194 176.831 176.600 0.062 0.000 1.177 182 E CA 1.049 57.493 56.400 0.075 0.000 0.998 182 E CB -0.491 29.247 29.700 0.062 0.000 1.106 182 E HN 0.348 nan 8.360 nan 0.000 0.470 183 T N -5.461 109.121 114.554 0.047 0.000 3.207 183 T HA 0.057 4.408 4.350 0.001 0.000 0.277 183 T C 0.674 175.394 174.700 0.033 0.000 0.865 183 T CA -0.379 61.745 62.100 0.040 0.000 0.857 183 T CB 0.242 69.122 68.868 0.020 0.000 1.240 183 T HN -0.108 nan 8.240 nan 0.000 0.618 184 T N 2.786 117.339 114.554 -0.002 0.000 2.900 184 T HA 0.292 4.643 4.350 0.001 0.000 0.307 184 T C 0.495 175.179 174.700 -0.027 0.000 1.065 184 T CA 0.004 62.069 62.100 -0.058 0.000 1.105 184 T CB 1.118 69.860 68.868 -0.211 0.000 0.979 184 T HN 0.302 nan 8.240 nan 0.000 0.544 185 Q N 0.157 120.009 119.800 0.086 0.000 2.086 185 Q HA 0.147 4.488 4.340 0.001 0.000 0.220 185 Q C -1.212 174.991 176.000 0.338 0.000 0.792 185 Q CA -0.218 55.762 55.803 0.295 0.000 1.062 185 Q CB 0.799 29.726 28.738 0.314 0.000 1.198 185 Q HN 0.630 nan 8.270 nan 0.000 0.466 186 Y N 0.457 120.643 120.300 -0.191 0.000 2.426 186 Y HA 0.389 4.940 4.550 0.001 0.000 0.325 186 Y C -1.779 173.883 175.900 -0.398 0.000 0.989 186 Y CA -2.191 55.696 58.100 -0.354 0.000 1.284 186 Y CB 0.134 38.303 38.460 -0.485 0.000 1.104 186 Y HN -0.085 nan 8.280 nan 0.000 0.481 187 F N 5.619 125.551 119.950 -0.030 0.000 2.313 187 F HA 0.457 4.985 4.527 0.001 0.000 0.369 187 F C 0.616 176.370 175.800 -0.076 0.000 1.109 187 F CA -0.623 57.325 58.000 -0.086 0.000 1.132 187 F CB 0.842 39.693 39.000 -0.250 0.000 1.291 187 F HN 0.353 nan 8.300 nan 0.000 0.496 188 R N 3.441 123.922 120.500 -0.032 0.000 2.230 188 R HA 0.550 4.890 4.340 0.001 0.000 0.337 188 R C -1.370 174.976 176.300 0.076 0.000 1.063 188 R CA -0.295 55.740 56.100 -0.109 0.000 0.935 188 R CB 0.434 30.505 30.300 -0.381 0.000 1.121 188 R HN 0.459 nan 8.270 nan 0.000 0.486 189 V N 4.448 124.383 119.914 0.035 0.000 2.465 189 V HA 0.339 4.460 4.120 0.001 0.000 0.279 189 V C 0.520 176.882 176.094 0.447 0.000 1.045 189 V CA -0.498 61.972 62.300 0.283 0.000 0.938 189 V CB 1.379 33.351 31.823 0.249 0.000 0.986 189 V HN 0.929 nan 8.190 nan 0.000 0.467 190 T N 0.775 115.680 114.554 0.586 0.000 2.926 190 T HA 0.690 5.041 4.350 0.001 0.000 0.289 190 T C -0.925 174.129 174.700 0.589 0.000 1.054 190 T CA -0.717 61.759 62.100 0.626 0.000 1.015 190 T CB 1.997 71.105 68.868 0.400 0.000 1.167 190 T HN 0.807 nan 8.240 nan 0.000 0.526 191 H N -0.001 119.198 119.070 0.215 0.000 3.108 191 H HA 0.562 5.119 4.556 0.001 0.000 0.329 191 H C 0.507 175.859 175.328 0.039 0.000 0.978 191 H CA 0.350 56.300 56.048 -0.164 0.000 1.413 191 H CB 1.038 30.180 29.762 -1.033 0.000 1.670 191 H HN 1.046 nan 8.280 nan 0.000 0.512 192 S N 4.200 119.837 115.700 -0.106 0.000 4.138 192 S HA -0.395 4.076 4.470 0.001 0.000 0.574 192 S C 0.879 175.588 174.600 0.182 0.000 1.895 192 S CA 2.345 60.500 58.200 -0.075 0.000 4.239 192 S CB -1.566 61.352 63.200 -0.471 0.000 0.264 192 S HN 1.090 nan 8.310 nan 0.000 0.489 193 N N 1.708 120.402 118.700 -0.011 0.000 2.376 193 N HA 0.318 5.059 4.740 0.001 0.000 0.249 193 N C -0.525 175.006 175.510 0.034 0.000 1.140 193 N CA 0.322 53.395 53.050 0.037 0.000 0.870 193 N CB 0.196 38.691 38.487 0.013 0.000 1.124 193 N HN 0.534 nan 8.380 nan 0.000 0.505 194 D N 0.260 120.694 120.400 0.058 0.000 2.531 194 D HA -0.012 4.629 4.640 0.001 0.000 0.239 194 D C 1.075 177.440 176.300 0.107 0.000 1.144 194 D CA 0.528 54.616 54.000 0.148 0.000 0.869 194 D CB 0.871 41.855 40.800 0.307 0.000 1.160 194 D HN 0.508 nan 8.370 nan 0.000 0.484 195 G N 4.037 112.877 108.800 0.067 0.000 2.683 195 G HA2 -0.107 3.854 3.960 0.001 0.000 0.213 195 G HA3 -0.107 3.854 3.960 0.001 0.000 0.213 195 G C 1.635 176.526 174.900 -0.015 0.000 1.142 195 G CA -0.105 45.007 45.100 0.021 0.000 0.793 195 G HN 0.524 nan 8.290 nan 0.000 0.534 196 I N 2.218 122.737 120.570 -0.086 0.000 2.179 196 I HA -0.063 4.107 4.170 0.001 0.000 0.242 196 I C -0.198 175.932 176.117 0.022 0.000 1.088 196 I CA 0.695 61.913 61.300 -0.138 0.000 1.357 196 I CB -1.743 35.964 38.000 -0.488 0.000 1.051 196 I HN 0.109 nan 8.210 nan 0.000 0.409 197 P HA -0.101 nan 4.420 nan 0.000 0.236 197 P C 0.929 178.355 177.300 0.210 0.000 1.172 197 P CA 1.108 64.360 63.100 0.254 0.000 0.759 197 P CB -0.154 31.684 31.700 0.230 0.000 0.843 198 N N -0.918 117.818 118.700 0.061 0.000 2.373 198 N HA 0.071 4.811 4.740 0.001 0.000 0.181 198 N C 0.308 175.767 175.510 -0.085 0.000 1.082 198 N CA 0.408 53.454 53.050 -0.007 0.000 0.885 198 N CB 0.284 38.766 38.487 -0.008 0.000 0.977 198 N HN 0.145 nan 8.380 nan 0.000 0.462 199 L N 2.035 123.188 121.223 -0.117 0.000 2.342 199 L HA 0.526 4.867 4.340 0.001 0.000 0.271 199 L C -2.071 174.526 176.870 -0.455 0.000 1.008 199 L CA -1.954 52.737 54.840 -0.249 0.000 0.818 199 L CB 1.811 43.803 42.059 -0.112 0.000 1.296 199 L HN -0.148 nan 8.230 nan 0.000 0.427 200 P HA 0.223 nan 4.420 nan 0.000 0.275 200 P C -2.732 174.259 177.300 -0.515 0.000 1.266 200 P CA -1.541 60.904 63.100 -1.092 0.000 0.793 200 P CB -0.378 30.154 31.700 -1.947 0.000 1.074 201 P HA 0.028 nan 4.420 nan 0.000 0.271 201 P C 0.469 177.737 177.300 -0.055 0.000 1.220 201 P CA 0.217 63.247 63.100 -0.116 0.000 0.768 201 P CB 0.383 32.058 31.700 -0.042 0.000 0.848 202 A N 3.800 126.592 122.820 -0.047 0.000 2.070 202 A HA -0.183 4.138 4.320 0.001 0.000 0.220 202 A C 1.420 179.005 177.584 0.001 0.000 1.159 202 A CA 1.690 53.718 52.037 -0.016 0.000 0.656 202 A CB -1.092 17.887 19.000 -0.034 0.000 0.800 202 A HN 0.489 nan 8.150 nan 0.000 0.453 203 D N -0.335 120.062 120.400 -0.004 0.000 2.218 203 D HA -0.121 4.520 4.640 0.001 0.000 0.204 203 D C 1.609 177.918 176.300 0.014 0.000 0.976 203 D CA 1.315 55.315 54.000 -0.000 0.000 0.853 203 D CB -0.177 40.621 40.800 -0.003 0.000 0.939 203 D HN 0.688 nan 8.370 nan 0.000 0.481 204 E N -0.977 119.246 120.200 0.039 0.000 2.479 204 E HA 0.161 4.512 4.350 0.001 0.000 0.193 204 E C 1.243 177.893 176.600 0.084 0.000 1.049 204 E CA 0.407 56.852 56.400 0.074 0.000 0.870 204 E CB 0.124 29.892 29.700 0.113 0.000 0.944 204 E HN 0.308 nan 8.360 nan 0.000 0.492 205 G N -0.132 108.698 108.800 0.050 0.000 2.376 205 G HA2 -0.270 3.691 3.960 0.001 0.000 0.208 205 G HA3 -0.270 3.691 3.960 0.001 0.000 0.208 205 G C -0.111 174.754 174.900 -0.058 0.000 1.032 205 G CA -0.064 45.018 45.100 -0.030 0.000 0.641 205 G HN 0.199 nan 8.290 nan 0.000 0.503 206 Y N 1.708 121.936 120.300 -0.120 0.000 2.641 206 Y HA 0.391 4.942 4.550 0.001 0.000 0.351 206 Y C 0.979 176.797 175.900 -0.136 0.000 1.269 206 Y CA 1.222 59.234 58.100 -0.145 0.000 1.485 206 Y CB 0.549 38.881 38.460 -0.214 0.000 1.364 206 Y HN 1.016 nan 8.280 nan 0.000 0.651 207 A N 0.098 122.928 122.820 0.017 0.000 2.586 207 A HA 0.563 4.884 4.320 0.001 0.000 0.290 207 A C -1.885 175.677 177.584 -0.038 0.000 1.086 207 A CA -0.882 51.133 52.037 -0.036 0.000 0.665 207 A CB 1.131 20.136 19.000 0.010 0.000 1.279 207 A HN 0.684 nan 8.150 nan 0.000 0.423 208 H N -0.076 119.020 119.070 0.044 0.000 2.459 208 H HA 0.632 5.188 4.556 0.001 0.000 0.332 208 H C 0.605 175.927 175.328 -0.011 0.000 1.094 208 H CA 0.419 56.483 56.048 0.026 0.000 1.224 208 H CB 1.654 31.401 29.762 -0.026 0.000 1.449 208 H HN 1.027 nan 8.280 nan 0.000 0.484 209 G N 0.768 109.661 108.800 0.155 0.000 2.795 209 G HA2 0.525 4.486 3.960 0.001 0.000 0.267 209 G HA3 0.525 4.486 3.960 0.001 0.000 0.267 209 G C 0.112 174.832 174.900 -0.299 0.000 1.362 209 G CA -0.176 44.940 45.100 0.026 0.000 1.048 209 G HN 0.853 nan 8.290 nan 0.000 0.547 210 G N -2.345 106.243 108.800 -0.354 0.000 2.752 210 G HA2 0.193 4.154 3.960 0.001 0.000 0.234 210 G HA3 0.193 4.154 3.960 0.001 0.000 0.234 210 G C -0.075 174.552 174.900 -0.454 0.000 1.367 210 G CA 0.150 44.821 45.100 -0.716 0.000 0.879 210 G HN 1.883 nan 8.290 nan 0.000 0.563 211 V N -0.083 119.576 119.914 -0.425 0.000 2.483 211 V HA 0.727 4.848 4.120 0.001 0.000 0.295 211 V C 0.553 176.459 176.094 -0.315 0.000 1.035 211 V CA -0.061 62.047 62.300 -0.320 0.000 0.896 211 V CB 1.562 33.211 31.823 -0.289 0.000 0.986 211 V HN 0.956 nan 8.190 nan 0.000 0.447 212 E N 4.568 124.583 120.200 -0.308 0.000 2.313 212 E HA 0.277 4.628 4.350 0.001 0.000 0.276 212 E C -1.725 174.723 176.600 -0.253 0.000 1.031 212 E CA -0.410 55.872 56.400 -0.197 0.000 0.857 212 E CB 0.885 30.488 29.700 -0.162 0.000 1.040 212 E HN 0.778 nan 8.360 nan 0.000 0.408 213 Y N 3.807 124.198 120.300 0.152 0.000 2.686 213 Y HA 0.156 4.707 4.550 0.001 0.000 0.331 213 Y C -0.701 175.454 175.900 0.425 0.000 0.996 213 Y CA -0.796 57.485 58.100 0.303 0.000 1.293 213 Y CB 0.544 39.208 38.460 0.340 0.000 1.092 213 Y HN 0.526 nan 8.280 nan 0.000 0.524 214 W N 3.871 125.329 121.300 0.265 0.000 2.388 214 W HA 0.382 5.043 4.660 0.001 0.000 0.308 214 W C 0.041 176.746 176.519 0.309 0.000 1.263 214 W CA -1.008 56.478 57.345 0.235 0.000 1.286 214 W CB 1.340 30.873 29.460 0.122 0.000 1.294 214 W HN 0.280 nan 8.180 nan 0.000 0.493 215 S N 6.504 122.304 115.700 0.167 0.000 2.592 215 S HA 0.435 4.906 4.470 0.001 0.000 0.305 215 S C -0.679 173.789 174.600 -0.220 0.000 1.118 215 S CA -0.585 57.614 58.200 -0.001 0.000 1.075 215 S CB -0.458 62.626 63.200 -0.193 0.000 1.107 215 S HN 0.218 nan 8.310 nan 0.000 0.503 216 V N 4.848 124.535 119.914 -0.378 0.000 2.732 216 V HA 0.292 4.413 4.120 0.001 0.000 0.297 216 V C 0.047 176.072 176.094 -0.115 0.000 1.060 216 V CA -0.677 61.354 62.300 -0.448 0.000 1.038 216 V CB 1.307 32.779 31.823 -0.584 0.000 1.003 216 V HN 0.757 nan 8.190 nan 0.000 0.481 217 D N 3.852 124.208 120.400 -0.073 0.000 2.264 217 D HA 0.460 5.101 4.640 0.001 0.000 0.249 217 D C -2.509 173.759 176.300 -0.054 0.000 1.070 217 D CA -1.092 52.902 54.000 -0.010 0.000 0.912 217 D CB 0.323 41.144 40.800 0.034 0.000 1.193 217 D HN 0.426 nan 8.370 nan 0.000 0.427 218 P HA 0.067 nan 4.420 nan 0.000 0.271 218 P C -0.869 176.357 177.300 -0.122 0.000 1.233 218 P CA -0.374 62.624 63.100 -0.169 0.000 0.764 218 P CB -0.180 31.407 31.700 -0.189 0.000 0.825 219 Y N 1.600 121.931 120.300 0.051 0.000 2.881 219 Y HA 0.344 4.894 4.550 0.001 0.000 0.335 219 Y C 0.451 176.454 175.900 0.170 0.000 1.263 219 Y CA -0.746 57.431 58.100 0.127 0.000 1.572 219 Y CB -0.309 38.242 38.460 0.153 0.000 1.237 219 Y HN 0.433 nan 8.280 nan 0.000 0.568 220 S N 1.497 117.351 115.700 0.257 0.000 2.586 220 S HA 0.638 5.108 4.470 0.001 0.000 0.277 220 S C 0.307 174.671 174.600 -0.392 0.000 1.131 220 S CA -0.667 57.424 58.200 -0.182 0.000 0.848 220 S CB 0.962 64.075 63.200 -0.145 0.000 1.091 220 S HN 1.334 nan 8.310 nan 0.000 0.453 221 A N 1.186 123.435 122.820 -0.950 0.000 1.948 221 A HA -0.130 4.191 4.320 0.001 0.000 0.220 221 A C 2.075 179.567 177.584 -0.154 0.000 1.177 221 A CA 2.118 53.892 52.037 -0.438 0.000 0.636 221 A CB -1.069 17.718 19.000 -0.355 0.000 0.815 221 A HN 0.889 nan 8.150 nan 0.000 0.449 222 Q N -0.711 118.980 119.800 -0.182 0.000 2.119 222 Q HA -0.099 4.242 4.340 0.001 0.000 0.201 222 Q C 0.352 176.271 176.000 -0.136 0.000 0.972 222 Q CA 1.127 56.850 55.803 -0.135 0.000 0.847 222 Q CB 0.023 28.691 28.738 -0.117 0.000 0.903 222 Q HN 0.572 nan 8.270 nan 0.000 0.433 223 N N 0.513 119.166 118.700 -0.077 0.000 2.455 223 N HA 0.074 4.815 4.740 0.001 0.000 0.258 223 N C -1.354 174.216 175.510 0.101 0.000 1.158 223 N CA 0.272 53.320 53.050 -0.003 0.000 0.893 223 N CB 0.978 39.474 38.487 0.015 0.000 1.173 223 N HN -0.030 nan 8.380 nan 0.000 0.503 224 T N 0.615 115.222 114.554 0.088 0.000 2.847 224 T HA 0.397 4.748 4.350 0.001 0.000 0.291 224 T C -0.258 174.576 174.700 0.223 0.000 0.998 224 T CA -0.448 61.819 62.100 0.279 0.000 0.967 224 T CB 0.663 69.782 68.868 0.419 0.000 0.954 224 T HN -0.099 nan 8.240 nan 0.000 0.441 225 F N 1.671 121.737 119.950 0.193 0.000 2.370 225 F HA 0.576 5.104 4.527 0.002 0.000 0.324 225 F C 0.429 176.318 175.800 0.149 0.000 1.116 225 F CA -1.142 56.983 58.000 0.209 0.000 1.123 225 F CB 0.880 40.091 39.000 0.352 0.000 1.238 225 F HN 0.150 nan 8.300 nan 0.000 0.536 226 V N 1.631 121.658 119.914 0.189 0.000 2.378 226 V HA 0.278 4.398 4.120 0.001 0.000 0.288 226 V C -0.924 175.148 176.094 -0.038 0.000 1.016 226 V CA -0.798 61.445 62.300 -0.094 0.000 0.840 226 V CB 1.055 32.804 31.823 -0.124 0.000 0.994 226 V HN 0.823 nan 8.190 nan 0.000 0.431 227 c N 4.232 122.761 118.600 -0.118 0.000 2.258 227 c HA 0.585 5.156 4.570 0.001 0.000 0.321 227 c C 1.085 175.086 174.090 -0.149 0.000 1.168 227 c CA -0.828 55.447 56.329 -0.090 0.000 1.531 227 c CB -0.166 42.291 42.510 -0.090 0.000 2.095 227 c HN 0.945 nan 8.230 nan 0.000 0.449 228 T N 0.481 114.966 114.554 -0.115 0.000 2.816 228 T HA 0.723 5.074 4.350 0.001 0.000 0.282 228 T C 0.638 175.285 174.700 -0.089 0.000 0.993 228 T CA 0.706 62.739 62.100 -0.112 0.000 0.994 228 T CB 1.135 69.954 68.868 -0.082 0.000 1.025 228 T HN 1.995 nan 8.240 nan 0.000 0.529 229 G N 0.762 109.514 108.800 -0.080 0.000 2.796 229 G HA2 -0.137 3.824 3.960 0.001 0.000 0.226 229 G HA3 -0.137 3.824 3.960 0.001 0.000 0.226 229 G C -0.199 174.661 174.900 -0.065 0.000 1.381 229 G CA 0.211 45.274 45.100 -0.061 0.000 0.867 229 G HN 1.059 nan 8.290 nan 0.000 0.552 230 D N 0.159 120.532 120.400 -0.045 0.000 2.599 230 D HA 0.186 4.826 4.640 0.001 0.000 0.249 230 D C 1.021 177.303 176.300 -0.030 0.000 1.313 230 D CA 0.665 54.648 54.000 -0.029 0.000 0.815 230 D CB -0.079 40.721 40.800 0.000 0.000 1.077 230 D HN 0.805 nan 8.370 nan 0.000 0.492 231 E N -0.546 119.627 120.200 -0.045 0.000 2.371 231 E HA 0.202 4.553 4.350 0.001 0.000 0.257 231 E C -0.096 176.463 176.600 -0.068 0.000 1.134 231 E CA -0.765 55.606 56.400 -0.048 0.000 0.919 231 E CB 1.242 30.915 29.700 -0.045 0.000 1.025 231 E HN -0.208 nan 8.360 nan 0.000 0.438 232 V N 2.976 122.850 119.914 -0.066 0.000 2.506 232 V HA -0.064 4.056 4.120 0.001 0.000 0.296 232 V C 0.348 176.368 176.094 -0.123 0.000 1.004 232 V CA 1.093 63.340 62.300 -0.088 0.000 1.150 232 V CB -1.499 30.282 31.823 -0.071 0.000 0.911 232 V HN 0.791 nan 8.190 nan 0.000 0.476 233 Q N 3.535 123.222 119.800 -0.188 0.000 3.044 233 Q HA 0.311 4.652 4.340 0.001 0.000 0.299 233 Q C -0.106 175.608 176.000 -0.478 0.000 0.896 233 Q CA -0.433 55.211 55.803 -0.265 0.000 0.802 233 Q CB 0.559 29.183 28.738 -0.191 0.000 1.649 233 Q HN 0.555 nan 8.270 nan 0.000 0.483 234 c N -1.125 117.020 118.600 -0.758 0.000 0.168 234 c HA -0.377 4.193 4.570 0.001 0.000 0.017 234 c C 2.407 175.468 174.090 -1.716 0.000 0.171 234 c CA 1.017 56.336 56.329 -1.685 0.000 0.499 234 c CB -2.001 39.883 42.510 -1.042 0.000 3.212 234 c HN 1.184 nan 8.230 nan 0.000 1.118 235 C N 1.571 119.969 119.300 -1.504 0.000 2.388 235 C HA -0.143 4.317 4.460 0.001 0.000 0.277 235 C C 2.635 177.427 174.990 -0.330 0.000 1.210 235 C CA 2.526 61.150 59.018 -0.656 0.000 1.743 235 C CB -1.944 25.646 27.740 -0.250 0.000 2.047 235 C HN 0.879 nan 8.230 nan 0.000 0.458 236 E N 0.041 120.084 120.200 -0.261 0.000 2.147 236 E HA -0.232 4.119 4.350 0.001 0.000 0.199 236 E C 2.068 178.575 176.600 -0.154 0.000 1.005 236 E CA 1.555 57.872 56.400 -0.139 0.000 0.810 236 E CB -0.267 29.377 29.700 -0.092 0.000 0.736 236 E HN 0.742 nan 8.360 nan 0.000 0.460 237 A N 0.347 123.024 122.820 -0.237 0.000 2.119 237 A HA -0.112 4.209 4.320 0.001 0.000 0.217 237 A C 1.906 179.408 177.584 -0.137 0.000 1.153 237 A CA 0.661 52.586 52.037 -0.187 0.000 0.692 237 A CB -0.108 18.754 19.000 -0.230 0.000 0.799 237 A HN 0.215 nan 8.150 nan 0.000 0.458 238 Q N -1.074 118.643 119.800 -0.140 0.000 2.369 238 Q HA 0.023 4.364 4.340 0.001 0.000 0.206 238 Q C 1.404 177.390 176.000 -0.023 0.000 0.963 238 Q CA 0.834 56.612 55.803 -0.041 0.000 0.894 238 Q CB -0.432 28.323 28.738 0.029 0.000 0.965 238 Q HN 0.942 nan 8.270 nan 0.000 0.475 239 G N 0.676 109.453 108.800 -0.038 0.000 2.179 239 G HA2 -0.265 3.695 3.960 0.001 0.000 0.257 239 G HA3 -0.265 3.695 3.960 0.001 0.000 0.257 239 G C 0.553 175.448 174.900 -0.007 0.000 1.010 239 G CA 0.220 45.306 45.100 -0.022 0.000 0.736 239 G HN 0.575 nan 8.290 nan 0.000 0.513 240 G N -1.747 107.054 108.800 0.001 0.000 2.699 240 G HA2 0.464 4.425 3.960 0.001 0.000 0.246 240 G HA3 0.464 4.425 3.960 0.001 0.000 0.246 240 G C 0.459 175.364 174.900 0.009 0.000 1.219 240 G CA 1.033 46.141 45.100 0.013 0.000 0.866 240 G HN 0.453 nan 8.290 nan 0.000 0.572 241 Q N -0.563 119.245 119.800 0.013 0.000 2.345 241 Q HA 0.391 4.732 4.340 0.001 0.000 0.176 241 Q C 1.679 177.683 176.000 0.006 0.000 0.723 241 Q CA 0.726 56.534 55.803 0.009 0.000 0.743 241 Q CB -0.345 28.400 28.738 0.011 0.000 1.260 241 Q HN 0.662 nan 8.270 nan 0.000 0.535 242 G N 0.125 108.933 108.800 0.012 0.000 3.137 242 G HA2 0.377 4.338 3.960 0.001 0.000 0.163 242 G HA3 0.377 4.338 3.960 0.001 0.000 0.163 242 G C -0.800 174.089 174.900 -0.018 0.000 1.602 242 G CA -0.072 45.031 45.100 0.005 0.000 1.067 242 G HN 0.207 nan 8.290 nan 0.000 0.568 243 V N 2.120 122.040 119.914 0.011 0.000 2.508 243 V HA 0.273 4.394 4.120 0.001 0.000 0.281 243 V C 0.193 176.356 176.094 0.115 0.000 1.041 243 V CA -0.078 62.258 62.300 0.060 0.000 1.016 243 V CB -0.103 31.806 31.823 0.144 0.000 0.984 243 V HN 0.840 nan 8.190 nan 0.000 0.478 244 N N 1.656 120.462 118.700 0.177 0.000 2.853 244 N HA 0.308 5.049 4.740 0.001 0.000 0.258 244 N C -0.328 175.290 175.510 0.179 0.000 1.444 244 N CA -0.876 52.261 53.050 0.145 0.000 0.837 244 N CB 1.633 40.176 38.487 0.093 0.000 1.489 244 N HN 0.257 nan 8.380 nan 0.000 0.529 245 D N 0.437 120.908 120.400 0.120 0.000 2.190 245 D HA -0.126 4.515 4.640 0.001 0.000 0.200 245 D C 1.609 177.992 176.300 0.139 0.000 0.992 245 D CA 1.535 55.603 54.000 0.114 0.000 0.854 245 D CB -0.379 40.467 40.800 0.076 0.000 0.936 245 D HN 0.649 nan 8.370 nan 0.000 0.462 246 A N -0.597 122.280 122.820 0.095 0.000 2.238 246 A HA -0.071 4.250 4.320 0.001 0.000 0.208 246 A C 1.694 179.428 177.584 0.251 0.000 1.177 246 A CA 0.777 52.805 52.037 -0.015 0.000 0.804 246 A CB -0.357 18.477 19.000 -0.277 0.000 0.823 246 A HN 0.252 nan 8.150 nan 0.000 0.482 247 H N -0.070 119.141 119.070 0.235 0.000 2.406 247 H HA -0.026 4.530 4.556 0.001 0.000 0.304 247 H C 2.177 177.821 175.328 0.527 0.000 1.042 247 H CA 2.027 58.320 56.048 0.408 0.000 1.360 247 H CB -0.174 29.772 29.762 0.307 0.000 1.448 247 H HN 0.372 nan 8.280 nan 0.000 0.553 248 T N -2.176 112.492 114.554 0.190 0.000 3.072 248 T HA 0.033 4.383 4.350 0.001 0.000 0.266 248 T C 0.307 174.996 174.700 -0.019 0.000 1.127 248 T CA 0.792 62.895 62.100 0.005 0.000 1.107 248 T CB -0.390 68.502 68.868 0.040 0.000 0.910 248 T HN 0.216 nan 8.240 nan 0.000 0.513 249 T N 1.701 116.304 114.554 0.082 0.000 2.906 249 T HA 0.464 4.815 4.350 0.001 0.000 0.302 249 T C -1.772 172.773 174.700 -0.258 0.000 1.002 249 T CA -0.532 61.554 62.100 -0.022 0.000 0.988 249 T CB 0.683 69.558 68.868 0.011 0.000 0.972 249 T HN 0.190 nan 8.240 nan 0.000 0.447 250 Y N 1.863 121.955 120.300 -0.347 0.000 2.328 250 Y HA 0.470 5.021 4.550 0.001 0.000 0.337 250 Y C 0.433 176.046 175.900 -0.477 0.000 0.966 250 Y CA -1.544 56.251 58.100 -0.508 0.000 1.136 250 Y CB 0.642 38.940 38.460 -0.270 0.000 1.170 250 Y HN 0.767 nan 8.280 nan 0.000 0.470 251 F N 1.625 121.208 119.950 -0.611 0.000 3.074 251 F HA -0.247 4.280 4.527 0.001 0.000 0.289 251 F C 1.368 176.383 175.800 -1.308 0.000 0.863 251 F CA 1.091 58.450 58.000 -1.069 0.000 1.121 251 F CB -1.432 37.171 39.000 -0.663 0.000 1.169 251 F HN 0.858 nan 8.300 nan 0.000 0.570 252 G N 0.042 108.475 108.800 -0.611 0.000 2.147 252 G HA2 -0.273 3.688 3.960 0.001 0.000 0.244 252 G HA3 -0.273 3.688 3.960 0.001 0.000 0.244 252 G C -0.109 174.801 174.900 0.017 0.000 1.005 252 G CA 0.153 45.217 45.100 -0.060 0.000 0.713 252 G HN 0.458 nan 8.290 nan 0.000 0.515 253 M N 1.351 120.938 119.600 -0.023 0.000 2.106 253 M HA 0.332 4.812 4.480 0.001 0.000 0.288 253 M C -0.094 176.267 176.300 0.102 0.000 0.941 253 M CA -0.448 54.943 55.300 0.151 0.000 0.934 253 M CB 1.982 34.607 32.600 0.041 0.000 1.551 253 M HN 0.057 nan 8.290 nan 0.000 0.437 254 T N 0.664 115.322 114.554 0.173 0.000 2.913 254 T HA 0.234 4.585 4.350 0.001 0.000 0.287 254 T C 1.161 175.897 174.700 0.060 0.000 1.008 254 T CA -0.451 61.676 62.100 0.046 0.000 1.067 254 T CB 1.534 70.411 68.868 0.016 0.000 0.996 254 T HN 0.631 nan 8.240 nan 0.000 0.513 255 S N 1.958 117.529 115.700 -0.214 0.000 2.335 255 S HA -0.039 4.432 4.470 0.001 0.000 0.216 255 S C 2.306 176.792 174.600 -0.189 0.000 1.032 255 S CA 1.094 59.030 58.200 -0.440 0.000 1.000 255 S CB -0.982 61.494 63.200 -1.207 0.000 0.928 255 S HN 0.920 nan 8.310 nan 0.000 0.434 256 G N 2.549 111.241 108.800 -0.181 0.000 3.025 256 G HA2 -0.095 3.866 3.960 0.001 0.000 0.219 256 G HA3 -0.095 3.866 3.960 0.001 0.000 0.219 256 G C 0.616 175.513 174.900 -0.005 0.000 1.229 256 G CA 1.124 46.189 45.100 -0.058 0.000 0.764 256 G HN 0.795 nan 8.290 nan 0.000 0.857 257 A N -1.806 120.985 122.820 -0.048 0.000 2.250 257 A HA 0.531 4.852 4.320 0.001 0.000 0.283 257 A C -0.204 177.213 177.584 -0.279 0.000 1.206 257 A CA 0.327 52.296 52.037 -0.113 0.000 0.840 257 A CB 0.420 19.347 19.000 -0.122 0.000 1.220 257 A HN 0.852 nan 8.150 nan 0.000 0.505 258 c N -0.757 117.559 118.600 -0.473 0.000 2.340 258 c HA 0.628 5.198 4.570 0.001 0.000 0.323 258 c C 1.495 175.033 174.090 -0.920 0.000 1.260 258 c CA 0.264 55.939 56.329 -1.090 0.000 1.464 258 c CB 0.499 42.517 42.510 -0.820 0.000 2.156 258 c HN 0.983 nan 8.230 nan 0.000 0.476 259 T N -2.122 111.776 114.554 -1.093 0.000 2.989 259 T HA 0.108 4.458 4.350 0.001 0.000 0.250 259 T C 0.572 175.045 174.700 -0.378 0.000 0.981 259 T CA -0.174 61.621 62.100 -0.508 0.000 0.980 259 T CB -0.192 68.540 68.868 -0.227 0.000 1.133 259 T HN 0.747 nan 8.240 nan 0.000 0.489 260 W N 0.000 121.268 121.300 -0.054 0.000 2.388 260 W HA 0.000 4.661 4.660 0.001 0.000 0.303 260 W CA 0.000 57.308 57.345 -0.062 0.000 1.226 260 W CB 0.000 29.406 29.460 -0.091 0.000 1.126 260 W HN 0.000 nan 8.180 nan 0.000 0.535