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 2hk0_1_A DATA FIRST_RESID 2 DATA SEQUENCE KHGIYYSYWE HEWSAKFGPY IEKVAKLGFD IIEVAAHHIN EYSDAELATI DATA SEQUENCE RKSAKDNGII LTAGIGPSKT KNLSSEDAAV RAAGKAFFER TLSNVAKLDI DATA SEQUENCE HTIGGALHSY WPIDYSQPVD KAGDYARGVE GINGIADFAN DLGINLCIEV DATA SEQUENCE LNRFENHVLN TAAEGVAFVK DVGKNNVKVX LDTFHXNIEE DSFGDAIRTA DATA SEQUENCE GPLLGHFHTG ESNRRVPGKG RXPWHEIGLA LRDINYTGAV IXEPFVKTGG DATA SEQUENCE TIGSDIKVWR DLSGGADIAK XDEDARNALA FSRFVLGG 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.583 176.600 -0.028 0.000 0.988 2 K CA 0.000 56.333 56.287 0.076 0.000 0.838 2 K CB 0.000 32.552 32.500 0.087 0.000 1.064 3 H N -0.459 118.715 119.070 0.173 0.000 2.469 3 H HA 0.682 5.238 4.556 -0.000 0.000 0.342 3 H C 0.047 175.587 175.328 0.354 0.000 1.115 3 H CA -0.149 56.042 56.048 0.239 0.000 1.204 3 H CB 2.127 32.004 29.762 0.192 0.000 1.492 3 H HN 0.770 nan 8.280 nan 0.000 0.499 4 G N 1.061 110.101 108.800 0.400 0.000 2.866 4 G HA2 0.604 4.564 3.960 -0.000 0.000 0.289 4 G HA3 0.604 4.564 3.960 -0.000 0.000 0.289 4 G C -1.521 173.363 174.900 -0.026 0.000 1.396 4 G CA -0.720 44.536 45.100 0.260 0.000 0.848 4 G HN 0.651 nan 8.290 nan 0.000 0.515 5 I N -1.189 119.194 120.570 -0.312 0.000 2.827 5 I HA 0.523 4.693 4.170 -0.000 0.000 0.298 5 I C -1.741 174.299 176.117 -0.130 0.000 1.235 5 I CA -1.176 59.879 61.300 -0.409 0.000 1.021 5 I CB 2.346 39.800 38.000 -0.910 0.000 1.259 5 I HN 0.527 nan 8.210 nan 0.000 0.427 6 Y N 7.419 127.546 120.300 -0.288 0.000 2.436 6 Y HA 0.118 4.668 4.550 -0.000 0.000 0.343 6 Y C 0.581 176.407 175.900 -0.124 0.000 1.008 6 Y CA -0.522 57.483 58.100 -0.159 0.000 1.241 6 Y CB 0.467 38.767 38.460 -0.266 0.000 1.153 6 Y HN 0.594 nan 8.280 nan 0.000 0.521 7 Y N 1.640 121.794 120.300 -0.243 0.000 2.384 7 Y HA -0.152 4.398 4.550 -0.000 0.000 0.289 7 Y C 1.771 177.457 175.900 -0.358 0.000 1.152 7 Y CA 1.489 59.464 58.100 -0.209 0.000 1.258 7 Y CB -1.021 37.257 38.460 -0.303 0.000 0.979 7 Y HN 0.474 nan 8.280 nan 0.000 0.549 8 S N 0.153 114.944 115.700 -1.515 0.000 2.537 8 S HA -0.198 4.272 4.470 -0.000 0.000 0.240 8 S C 1.494 175.785 174.600 -0.514 0.000 0.981 8 S CA 0.933 58.507 58.200 -1.044 0.000 0.948 8 S CB -0.888 61.884 63.200 -0.714 0.000 0.759 8 S HN 0.764 nan 8.310 nan 0.000 0.531 9 Y N 0.901 120.809 120.300 -0.653 0.000 2.193 9 Y HA -0.164 4.386 4.550 -0.000 0.000 0.285 9 Y C 1.562 177.111 175.900 -0.586 0.000 1.166 9 Y CA 1.347 59.029 58.100 -0.697 0.000 1.181 9 Y CB -0.280 37.606 38.460 -0.958 0.000 0.976 9 Y HN 0.387 nan 8.280 nan 0.000 0.520 10 W N 1.308 122.368 121.300 -0.399 0.000 3.290 10 W HA 0.136 4.796 4.660 -0.000 0.000 0.287 10 W C 0.218 176.491 176.519 -0.409 0.000 1.288 10 W CA 0.184 57.300 57.345 -0.382 0.000 1.725 10 W CB 0.074 29.503 29.460 -0.052 0.000 1.103 10 W HN 0.081 nan 8.180 nan 0.000 0.670 11 E N -0.961 119.042 120.200 -0.328 0.000 2.334 11 E HA 0.228 4.578 4.350 -0.000 0.000 0.256 11 E C 0.550 176.815 176.600 -0.558 0.000 0.958 11 E CA -0.410 55.749 56.400 -0.401 0.000 0.821 11 E CB 1.088 30.642 29.700 -0.243 0.000 1.269 11 E HN 0.023 nan 8.360 nan 0.000 0.413 12 H N -0.544 118.432 119.070 -0.156 0.000 3.241 12 H HA 0.313 4.869 4.556 -0.000 0.000 0.260 12 H C -0.279 174.884 175.328 -0.275 0.000 1.084 12 H CA 0.167 56.091 56.048 -0.206 0.000 1.203 12 H CB 1.460 31.149 29.762 -0.122 0.000 1.524 12 H HN 0.281 nan 8.280 nan 0.000 0.521 13 E N -0.297 119.827 120.200 -0.126 0.000 2.266 13 E HA 0.181 4.531 4.350 -0.000 0.000 0.268 13 E C -0.366 176.202 176.600 -0.053 0.000 0.879 13 E CA -0.568 55.765 56.400 -0.112 0.000 0.762 13 E CB 1.073 30.803 29.700 0.050 0.000 1.199 13 E HN 0.066 nan 8.360 nan 0.000 0.422 14 W N 1.576 122.937 121.300 0.101 0.000 2.465 14 W HA -0.091 4.569 4.660 -0.000 0.000 0.268 14 W C 1.892 178.637 176.519 0.377 0.000 1.242 14 W CA 0.810 58.252 57.345 0.162 0.000 1.248 14 W CB 0.169 29.650 29.460 0.034 0.000 1.118 14 W HN 0.549 nan 8.180 nan 0.000 0.587 15 S N 0.217 116.209 115.700 0.487 0.000 2.515 15 S HA 0.179 4.649 4.470 -0.000 0.000 0.231 15 S C 1.184 176.117 174.600 0.555 0.000 0.987 15 S CA 0.193 58.684 58.200 0.484 0.000 0.936 15 S CB -0.634 62.740 63.200 0.291 0.000 0.766 15 S HN 0.073 nan 8.310 nan 0.000 0.528 16 A N 2.164 125.242 122.820 0.431 0.000 2.524 16 A HA 0.285 4.605 4.320 -0.000 0.000 0.250 16 A C 0.351 178.086 177.584 0.251 0.000 1.078 16 A CA -0.268 51.959 52.037 0.317 0.000 0.761 16 A CB -0.018 19.139 19.000 0.262 0.000 1.012 16 A HN 0.528 nan 8.150 nan 0.000 0.500 17 K N 1.454 121.895 120.400 0.068 0.000 2.382 17 K HA 0.195 4.515 4.320 -0.000 0.000 0.275 17 K C 0.333 176.844 176.600 -0.149 0.000 1.009 17 K CA 0.179 56.336 56.287 -0.216 0.000 0.970 17 K CB 0.305 32.729 32.500 -0.126 0.000 0.934 17 K HN 0.756 nan 8.250 nan 0.000 0.479 18 F N 0.189 119.876 119.950 -0.439 0.000 2.743 18 F HA 0.215 4.742 4.527 -0.000 0.000 0.297 18 F C 1.551 177.223 175.800 -0.212 0.000 1.131 18 F CA -0.085 57.530 58.000 -0.641 0.000 1.426 18 F CB -0.719 37.515 39.000 -1.278 0.000 1.116 18 F HN 0.646 nan 8.300 nan 0.000 0.583 19 G N 2.249 110.707 108.800 -0.569 0.000 2.649 19 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.220 19 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.220 19 G C -0.538 174.270 174.900 -0.153 0.000 1.189 19 G CA 1.400 46.279 45.100 -0.370 0.000 0.777 19 G HN 0.344 nan 8.290 nan 0.000 0.602 20 P HA -0.044 nan 4.420 nan 0.000 0.222 20 P C 0.983 178.085 177.300 -0.329 0.000 1.147 20 P CA 0.731 63.677 63.100 -0.256 0.000 0.790 20 P CB -0.100 31.398 31.700 -0.337 0.000 0.780 21 Y N -1.094 119.150 120.300 -0.094 0.000 2.439 21 Y HA -0.106 4.444 4.550 -0.000 0.000 0.292 21 Y C 2.266 178.135 175.900 -0.052 0.000 1.130 21 Y CA 0.453 58.501 58.100 -0.088 0.000 1.254 21 Y CB -0.766 37.700 38.460 0.010 0.000 1.000 21 Y HN -0.097 nan 8.280 nan 0.000 0.554 22 I N 0.332 120.956 120.570 0.090 0.000 2.091 22 I HA -0.349 3.821 4.170 -0.000 0.000 0.239 22 I C 2.460 178.595 176.117 0.030 0.000 1.061 22 I CA 1.889 63.232 61.300 0.073 0.000 1.317 22 I CB -1.141 36.892 38.000 0.056 0.000 1.031 22 I HN 0.350 nan 8.210 nan 0.000 0.401 23 E N 1.065 121.251 120.200 -0.023 0.000 2.072 23 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 23 E C 2.307 178.880 176.600 -0.046 0.000 0.985 23 E CA 1.201 57.579 56.400 -0.036 0.000 0.801 23 E CB 0.035 29.694 29.700 -0.068 0.000 0.750 23 E HN 0.329 nan 8.360 nan 0.000 0.452 24 K N 0.410 120.744 120.400 -0.111 0.000 2.002 24 K HA -0.126 4.194 4.320 -0.000 0.000 0.209 24 K C 2.112 178.688 176.600 -0.041 0.000 1.048 24 K CA 1.449 57.646 56.287 -0.151 0.000 0.930 24 K CB -0.064 32.222 32.500 -0.357 0.000 0.714 24 K HN 0.063 nan 8.250 nan 0.000 0.438 25 V N 1.478 121.404 119.914 0.020 0.000 2.407 25 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 25 V C 2.495 178.745 176.094 0.260 0.000 1.055 25 V CA 1.930 64.337 62.300 0.178 0.000 1.049 25 V CB -0.697 31.221 31.823 0.158 0.000 0.662 25 V HN 0.479 nan 8.190 nan 0.000 0.455 26 A N -0.330 122.583 122.820 0.155 0.000 1.902 26 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 26 A C 2.254 179.907 177.584 0.115 0.000 1.181 26 A CA 1.555 53.676 52.037 0.141 0.000 0.623 26 A CB -0.398 18.652 19.000 0.083 0.000 0.818 26 A HN 0.409 nan 8.150 nan 0.000 0.443 27 K N -0.102 120.344 120.400 0.077 0.000 2.209 27 K HA -0.001 4.319 4.320 -0.000 0.000 0.204 27 K C 1.572 178.216 176.600 0.073 0.000 1.048 27 K CA 0.830 57.147 56.287 0.050 0.000 0.940 27 K CB -0.494 32.014 32.500 0.014 0.000 0.729 27 K HN 0.564 nan 8.250 nan 0.000 0.451 28 L N -0.337 120.974 121.223 0.146 0.000 2.552 28 L HA 0.013 4.353 4.340 -0.000 0.000 0.227 28 L C 1.275 178.167 176.870 0.036 0.000 1.146 28 L CA 0.639 55.577 54.840 0.164 0.000 0.858 28 L CB -0.250 42.040 42.059 0.385 0.000 0.969 28 L HN 0.399 nan 8.230 nan 0.000 0.451 29 G N -0.911 107.920 108.800 0.052 0.000 2.179 29 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.220 29 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.220 29 G C 0.164 175.023 174.900 -0.068 0.000 0.990 29 G CA -0.613 44.455 45.100 -0.054 0.000 0.646 29 G HN 0.129 nan 8.290 nan 0.000 0.517 30 F N 1.791 121.794 119.950 0.090 0.000 2.459 30 F HA 0.357 4.884 4.527 -0.000 0.000 0.346 30 F C 1.545 177.408 175.800 0.106 0.000 1.128 30 F CA 0.297 58.365 58.000 0.113 0.000 1.268 30 F CB 0.636 39.721 39.000 0.141 0.000 1.161 30 F HN -0.049 nan 8.300 nan 0.000 0.583 31 D N 1.738 122.324 120.400 0.310 0.000 2.249 31 D HA 0.101 4.741 4.640 -0.000 0.000 0.205 31 D C 0.469 176.893 176.300 0.207 0.000 0.962 31 D CA 1.301 55.427 54.000 0.211 0.000 0.860 31 D CB 0.516 41.428 40.800 0.188 0.000 0.955 31 D HN 0.243 nan 8.370 nan 0.000 0.505 32 I N 0.450 121.174 120.570 0.256 0.000 2.865 32 I HA 0.354 4.524 4.170 -0.000 0.000 0.302 32 I C -0.973 175.238 176.117 0.156 0.000 1.140 32 I CA -0.975 60.439 61.300 0.191 0.000 1.021 32 I CB 3.484 41.597 38.000 0.189 0.000 1.233 32 I HN -0.260 nan 8.210 nan 0.000 0.427 33 I N 3.780 124.419 120.570 0.115 0.000 2.466 33 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 33 I C -0.760 175.415 176.117 0.096 0.000 1.026 33 I CA -0.228 61.123 61.300 0.085 0.000 1.078 33 I CB 1.755 39.807 38.000 0.087 0.000 1.249 33 I HN 0.674 nan 8.210 nan 0.000 0.429 34 E N 6.216 126.512 120.200 0.161 0.000 2.197 34 E HA 0.570 4.920 4.350 -0.000 0.000 0.281 34 E C -1.665 175.123 176.600 0.314 0.000 0.995 34 E CA -0.559 55.988 56.400 0.244 0.000 0.808 34 E CB 1.794 31.694 29.700 0.334 0.000 1.093 34 E HN 0.493 nan 8.360 nan 0.000 0.394 35 V N 2.325 122.334 119.914 0.158 0.000 3.046 35 V HA 0.675 4.795 4.120 -0.000 0.000 0.316 35 V C -0.450 175.823 176.094 0.299 0.000 1.104 35 V CA -0.773 61.544 62.300 0.029 0.000 1.006 35 V CB 1.894 33.249 31.823 -0.779 0.000 1.058 35 V HN 0.867 nan 8.190 nan 0.000 0.440 36 A N 1.214 124.298 122.820 0.440 0.000 2.289 36 A HA 0.690 5.010 4.320 -0.000 0.000 0.298 36 A C 1.162 178.971 177.584 0.376 0.000 1.208 36 A CA 0.273 52.614 52.037 0.507 0.000 0.845 36 A CB 0.905 20.334 19.000 0.714 0.000 1.125 36 A HN 1.342 nan 8.150 nan 0.000 0.517 37 A N 2.098 125.078 122.820 0.267 0.000 1.940 37 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 37 A C 1.944 179.665 177.584 0.227 0.000 1.176 37 A CA 2.025 54.177 52.037 0.191 0.000 0.631 37 A CB -1.008 18.049 19.000 0.095 0.000 0.814 37 A HN 1.154 nan 8.150 nan 0.000 0.446 38 H N -1.195 117.968 119.070 0.154 0.000 2.387 38 H HA -0.213 4.343 4.556 -0.000 0.000 0.299 38 H C 1.785 177.180 175.328 0.112 0.000 1.099 38 H CA 1.897 58.016 56.048 0.118 0.000 1.315 38 H CB -0.882 28.896 29.762 0.027 0.000 1.380 38 H HN 0.621 nan 8.280 nan 0.000 0.513 39 H N 1.027 119.764 119.070 -0.554 0.000 2.352 39 H HA -0.051 4.505 4.556 -0.000 0.000 0.299 39 H C 2.731 178.047 175.328 -0.020 0.000 1.097 39 H CA 1.516 57.351 56.048 -0.354 0.000 1.311 39 H CB 0.021 29.850 29.762 0.111 0.000 1.377 39 H HN 0.399 nan 8.280 nan 0.000 0.504 40 I N 0.953 121.746 120.570 0.371 0.000 2.264 40 I HA -0.263 3.907 4.170 -0.000 0.000 0.248 40 I C 1.696 177.952 176.117 0.231 0.000 1.111 40 I CA 0.928 62.480 61.300 0.420 0.000 1.382 40 I CB -0.231 37.946 38.000 0.295 0.000 1.060 40 I HN 0.156 nan 8.210 nan 0.000 0.418 41 N N 0.615 119.382 118.700 0.112 0.000 2.550 41 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 41 N C 1.416 176.941 175.510 0.024 0.000 1.110 41 N CA 0.802 53.894 53.050 0.070 0.000 0.912 41 N CB -0.045 38.489 38.487 0.079 0.000 0.968 41 N HN 0.378 nan 8.380 nan 0.000 0.448 42 E N -0.543 119.616 120.200 -0.068 0.000 2.460 42 E HA 0.073 4.423 4.350 -0.000 0.000 0.200 42 E C -0.239 176.255 176.600 -0.177 0.000 1.011 42 E CA -0.052 56.257 56.400 -0.152 0.000 0.912 42 E CB 0.036 29.588 29.700 -0.246 0.000 0.953 42 E HN 0.297 nan 8.360 nan 0.000 0.494 43 Y N 1.539 121.855 120.300 0.026 0.000 2.304 43 Y HA 0.101 4.651 4.550 -0.000 0.000 0.327 43 Y C 1.349 177.256 175.900 0.012 0.000 1.209 43 Y CA -0.825 57.278 58.100 0.005 0.000 1.299 43 Y CB 0.648 39.106 38.460 -0.004 0.000 1.249 43 Y HN -0.210 nan 8.280 nan 0.000 0.519 44 S N 0.154 115.965 115.700 0.185 0.000 2.603 44 S HA 0.072 4.542 4.470 -0.000 0.000 0.268 44 S C 0.504 175.160 174.600 0.094 0.000 1.317 44 S CA -0.677 57.585 58.200 0.104 0.000 1.012 44 S CB 0.855 64.098 63.200 0.073 0.000 0.926 44 S HN 0.651 nan 8.310 nan 0.000 0.539 45 D N 1.408 121.846 120.400 0.064 0.000 2.221 45 D HA -0.015 4.625 4.640 -0.000 0.000 0.204 45 D C 2.031 178.350 176.300 0.032 0.000 0.982 45 D CA 1.655 55.684 54.000 0.048 0.000 0.857 45 D CB -0.548 40.275 40.800 0.038 0.000 0.934 45 D HN 0.700 nan 8.370 nan 0.000 0.475 46 A N 0.490 123.327 122.820 0.029 0.000 1.929 46 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 46 A C 2.024 179.605 177.584 -0.004 0.000 1.176 46 A CA 1.070 53.114 52.037 0.012 0.000 0.628 46 A CB -0.307 18.701 19.000 0.013 0.000 0.816 46 A HN 0.169 nan 8.150 nan 0.000 0.444 47 E N 0.042 120.247 120.200 0.008 0.000 2.072 47 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 47 E C 1.922 178.449 176.600 -0.122 0.000 0.985 47 E CA 0.956 57.329 56.400 -0.045 0.000 0.801 47 E CB -0.285 29.441 29.700 0.044 0.000 0.750 47 E HN 0.590 nan 8.360 nan 0.000 0.452 48 L N 0.804 121.996 121.223 -0.051 0.000 2.012 48 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 48 L C 2.655 179.498 176.870 -0.046 0.000 1.073 48 L CA 1.156 55.965 54.840 -0.051 0.000 0.748 48 L CB -0.604 41.473 42.059 0.031 0.000 0.891 48 L HN 0.166 nan 8.230 nan 0.000 0.431 49 A N -0.416 122.389 122.820 -0.025 0.000 1.908 49 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 49 A C 2.353 179.916 177.584 -0.035 0.000 1.181 49 A CA 2.477 54.502 52.037 -0.019 0.000 0.627 49 A CB -0.961 18.033 19.000 -0.010 0.000 0.818 49 A HN 0.423 nan 8.150 nan 0.000 0.445 50 T N 0.148 114.668 114.554 -0.057 0.000 2.788 50 T HA -0.068 4.282 4.350 -0.000 0.000 0.268 50 T C 1.784 176.434 174.700 -0.083 0.000 1.044 50 T CA 1.449 63.508 62.100 -0.068 0.000 1.139 50 T CB -0.372 68.446 68.868 -0.084 0.000 0.867 50 T HN 0.435 nan 8.240 nan 0.000 0.454 51 I N 0.683 121.182 120.570 -0.119 0.000 2.202 51 I HA -0.144 4.025 4.170 -0.000 0.000 0.242 51 I C 2.811 178.912 176.117 -0.027 0.000 1.091 51 I CA 1.197 62.433 61.300 -0.106 0.000 1.368 51 I CB -0.328 37.574 38.000 -0.163 0.000 1.058 51 I HN 0.116 nan 8.210 nan 0.000 0.410 52 R N 1.439 121.928 120.500 -0.017 0.000 2.120 52 R HA -0.222 4.118 4.340 -0.000 0.000 0.234 52 R C 2.293 178.595 176.300 0.003 0.000 1.123 52 R CA 1.602 57.705 56.100 0.006 0.000 0.975 52 R CB -0.115 30.190 30.300 0.008 0.000 0.866 52 R HN 0.238 nan 8.270 nan 0.000 0.446 53 K N -0.329 120.065 120.400 -0.010 0.000 2.103 53 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 53 K C 2.093 178.688 176.600 -0.009 0.000 1.052 53 K CA 1.435 57.717 56.287 -0.009 0.000 0.945 53 K CB -0.116 32.374 32.500 -0.016 0.000 0.722 53 K HN 0.090 nan 8.250 nan 0.000 0.443 54 S N 0.151 115.840 115.700 -0.018 0.000 2.368 54 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 54 S C 1.969 176.570 174.600 0.002 0.000 1.030 54 S CA 1.331 59.521 58.200 -0.018 0.000 0.999 54 S CB -0.287 62.892 63.200 -0.034 0.000 0.844 54 S HN 0.461 nan 8.310 nan 0.000 0.459 55 A N 1.404 124.233 122.820 0.015 0.000 1.877 55 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 55 A C 2.141 179.742 177.584 0.029 0.000 1.186 55 A CA 1.925 53.981 52.037 0.031 0.000 0.620 55 A CB -0.763 18.262 19.000 0.041 0.000 0.822 55 A HN 0.652 nan 8.150 nan 0.000 0.443 56 K N -0.479 119.934 120.400 0.022 0.000 2.026 56 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 56 K C 1.268 177.877 176.600 0.016 0.000 1.048 56 K CA 1.776 58.075 56.287 0.021 0.000 0.929 56 K CB -0.253 32.257 32.500 0.016 0.000 0.713 56 K HN 0.367 nan 8.250 nan 0.000 0.439 57 D N 0.543 120.948 120.400 0.009 0.000 2.218 57 D HA -0.119 4.521 4.640 -0.000 0.000 0.204 57 D C 1.082 177.387 176.300 0.008 0.000 0.976 57 D CA 0.854 54.857 54.000 0.005 0.000 0.853 57 D CB -0.126 40.672 40.800 -0.004 0.000 0.939 57 D HN 0.281 nan 8.370 nan 0.000 0.481 58 N N -0.099 118.610 118.700 0.014 0.000 2.270 58 N HA 0.074 4.814 4.740 -0.000 0.000 0.198 58 N C 0.831 176.361 175.510 0.034 0.000 1.117 58 N CA 0.376 53.438 53.050 0.021 0.000 0.845 58 N CB 1.110 39.610 38.487 0.022 0.000 0.980 58 N HN 0.091 nan 8.380 nan 0.000 0.486 59 G N 2.019 110.839 108.800 0.033 0.000 2.323 59 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.292 59 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.292 59 G C -0.073 174.862 174.900 0.057 0.000 1.040 59 G CA 0.380 45.504 45.100 0.040 0.000 0.942 59 G HN 0.438 nan 8.290 nan 0.000 0.506 60 I N -0.540 120.068 120.570 0.063 0.000 2.646 60 I HA 0.700 4.870 4.170 -0.000 0.000 0.299 60 I C 0.223 176.387 176.117 0.079 0.000 1.036 60 I CA -1.767 59.584 61.300 0.085 0.000 1.074 60 I CB 1.530 39.590 38.000 0.099 0.000 1.258 60 I HN 0.044 nan 8.210 nan 0.000 0.430 61 I N 6.538 127.163 120.570 0.092 0.000 2.488 61 I HA 0.275 4.445 4.170 -0.000 0.000 0.299 61 I C -0.939 175.228 176.117 0.084 0.000 0.984 61 I CA -0.755 60.597 61.300 0.087 0.000 1.250 61 I CB 1.505 39.561 38.000 0.094 0.000 1.389 61 I HN 0.328 nan 8.210 nan 0.000 0.488 62 L N 4.592 125.855 121.223 0.066 0.000 2.317 62 L HA 0.541 4.881 4.340 -0.000 0.000 0.281 62 L C 0.058 176.957 176.870 0.048 0.000 1.024 62 L CA 0.118 54.979 54.840 0.035 0.000 0.810 62 L CB 1.702 43.754 42.059 -0.011 0.000 1.240 62 L HN 0.542 nan 8.230 nan 0.000 0.427 63 T N 1.730 116.318 114.554 0.056 0.000 2.916 63 T HA 0.920 5.270 4.350 -0.000 0.000 0.292 63 T C -1.050 173.686 174.700 0.060 0.000 1.055 63 T CA -0.552 61.589 62.100 0.069 0.000 1.009 63 T CB 2.041 71.004 68.868 0.159 0.000 1.118 63 T HN 0.688 nan 8.240 nan 0.000 0.497 64 A N 0.808 123.657 122.820 0.048 0.000 2.515 64 A HA 0.888 5.208 4.320 -0.000 0.000 0.298 64 A C -0.163 177.484 177.584 0.106 0.000 1.059 64 A CA -0.670 51.415 52.037 0.079 0.000 0.698 64 A CB 1.637 20.658 19.000 0.035 0.000 1.289 64 A HN 0.997 nan 8.150 nan 0.000 0.404 65 G N -0.037 108.858 108.800 0.158 0.000 2.417 65 G HA2 0.628 4.588 3.960 -0.000 0.000 0.334 65 G HA3 0.628 4.588 3.960 -0.000 0.000 0.334 65 G C -0.902 174.070 174.900 0.120 0.000 1.150 65 G CA -0.522 44.655 45.100 0.128 0.000 0.923 65 G HN 0.661 nan 8.290 nan 0.000 0.485 66 I N 0.774 121.402 120.570 0.097 0.000 2.499 66 I HA 0.448 4.618 4.170 -0.000 0.000 0.288 66 I C 0.132 176.300 176.117 0.085 0.000 1.048 66 I CA -0.856 60.502 61.300 0.096 0.000 1.062 66 I CB 2.603 40.644 38.000 0.068 0.000 1.238 66 I HN 0.616 nan 8.210 nan 0.000 0.426 67 G N 6.618 115.449 108.800 0.052 0.000 2.866 67 G HA2 0.631 4.591 3.960 -0.000 0.000 0.318 67 G HA3 0.631 4.591 3.960 -0.000 0.000 0.318 67 G C -2.774 172.139 174.900 0.022 0.000 1.336 67 G CA -1.091 44.015 45.100 0.010 0.000 1.067 67 G HN 0.266 nan 8.290 nan 0.000 0.515 68 P HA 0.221 nan 4.420 nan 0.000 0.270 68 P C 0.425 177.727 177.300 0.004 0.000 1.223 68 P CA -0.199 62.894 63.100 -0.011 0.000 0.785 68 P CB 1.084 32.903 31.700 0.197 0.000 0.923 69 S N 0.263 115.871 115.700 -0.153 0.000 2.747 69 S HA 0.355 4.825 4.470 -0.000 0.000 0.300 69 S C 0.924 175.384 174.600 -0.232 0.000 1.121 69 S CA -0.699 57.439 58.200 -0.104 0.000 0.995 69 S CB 1.358 64.442 63.200 -0.194 0.000 1.113 69 S HN 0.269 nan 8.310 nan 0.000 0.547 70 K N 0.263 120.478 120.400 -0.309 0.000 2.147 70 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 70 K C 1.936 178.264 176.600 -0.453 0.000 1.049 70 K CA 1.801 57.702 56.287 -0.644 0.000 0.936 70 K CB -0.651 31.612 32.500 -0.395 0.000 0.722 70 K HN 0.878 nan 8.250 nan 0.000 0.446 71 T N -1.358 113.024 114.554 -0.287 0.000 3.057 71 T HA 0.088 4.438 4.350 -0.000 0.000 0.254 71 T C 0.547 175.136 174.700 -0.185 0.000 1.094 71 T CA 0.055 62.029 62.100 -0.209 0.000 1.088 71 T CB 0.140 68.914 68.868 -0.157 0.000 0.934 71 T HN -0.015 nan 8.240 nan 0.000 0.497 72 K N 2.290 122.557 120.400 -0.221 0.000 2.675 72 K HA 0.450 4.770 4.320 -0.000 0.000 0.224 72 K C -1.342 175.194 176.600 -0.107 0.000 1.003 72 K CA -0.615 55.568 56.287 -0.172 0.000 1.034 72 K CB 0.940 33.256 32.500 -0.308 0.000 1.218 72 K HN 0.540 nan 8.250 nan 0.000 0.507 73 N N 0.341 119.038 118.700 -0.004 0.000 2.823 73 N HA 0.241 4.981 4.740 -0.000 0.000 0.251 73 N C -0.140 175.446 175.510 0.128 0.000 1.392 73 N CA -0.995 52.126 53.050 0.118 0.000 0.864 73 N CB 0.795 39.312 38.487 0.050 0.000 1.481 73 N HN 0.148 nan 8.380 nan 0.000 0.508 74 L N -0.239 121.084 121.223 0.167 0.000 2.591 74 L HA 0.210 4.550 4.340 -0.000 0.000 0.228 74 L C 1.346 178.264 176.870 0.079 0.000 1.133 74 L CA 0.646 55.542 54.840 0.093 0.000 0.880 74 L CB -0.232 41.847 42.059 0.034 0.000 1.033 74 L HN 0.803 nan 8.230 nan 0.000 0.450 75 S N -2.560 113.201 115.700 0.101 0.000 2.512 75 S HA 0.056 4.526 4.470 -0.000 0.000 0.216 75 S C 0.995 175.651 174.600 0.094 0.000 1.006 75 S CA -0.348 57.918 58.200 0.111 0.000 0.915 75 S CB 0.137 63.423 63.200 0.144 0.000 0.824 75 S HN 0.214 nan 8.310 nan 0.000 0.497 76 S N 1.297 117.026 115.700 0.047 0.000 2.563 76 S HA 0.089 4.559 4.470 -0.000 0.000 0.284 76 S C 1.094 175.704 174.600 0.018 0.000 1.331 76 S CA -0.177 58.027 58.200 0.007 0.000 1.047 76 S CB 0.521 63.677 63.200 -0.075 0.000 0.859 76 S HN 0.532 nan 8.310 nan 0.000 0.514 77 E N 1.357 121.567 120.200 0.017 0.000 2.150 77 E HA -0.117 4.233 4.350 -0.000 0.000 0.193 77 E C 0.106 176.707 176.600 0.002 0.000 0.985 77 E CA 0.567 56.978 56.400 0.018 0.000 0.814 77 E CB 0.037 29.747 29.700 0.017 0.000 0.752 77 E HN 0.659 nan 8.360 nan 0.000 0.466 78 D N -0.029 120.362 120.400 -0.015 0.000 2.349 78 D HA 0.025 4.665 4.640 -0.000 0.000 0.266 78 D C 0.732 177.022 176.300 -0.016 0.000 1.293 78 D CA 0.104 54.091 54.000 -0.022 0.000 0.926 78 D CB 1.189 41.964 40.800 -0.041 0.000 1.090 78 D HN 0.064 nan 8.370 nan 0.000 0.502 79 A N 4.414 127.229 122.820 -0.008 0.000 1.948 79 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 79 A C 2.141 179.721 177.584 -0.006 0.000 1.177 79 A CA 2.047 54.082 52.037 -0.004 0.000 0.636 79 A CB -0.450 18.549 19.000 -0.001 0.000 0.815 79 A HN 0.663 nan 8.150 nan 0.000 0.449 80 A N -0.699 122.114 122.820 -0.012 0.000 1.902 80 A HA 0.020 4.339 4.320 -0.000 0.000 0.217 80 A C 2.224 179.798 177.584 -0.018 0.000 1.181 80 A CA 1.740 53.769 52.037 -0.014 0.000 0.623 80 A CB -0.871 18.117 19.000 -0.019 0.000 0.818 80 A HN 0.413 nan 8.150 nan 0.000 0.443 81 V N 0.137 120.032 119.914 -0.032 0.000 2.343 81 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 81 V C 2.618 178.703 176.094 -0.015 0.000 1.051 81 V CA 2.185 64.457 62.300 -0.046 0.000 1.036 81 V CB -0.836 30.938 31.823 -0.083 0.000 0.654 81 V HN 0.518 nan 8.190 nan 0.000 0.451 82 R N 0.143 120.642 120.500 -0.002 0.000 2.096 82 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 82 R C 2.407 178.728 176.300 0.035 0.000 1.127 82 R CA 1.418 57.532 56.100 0.023 0.000 0.968 82 R CB -0.540 29.770 30.300 0.016 0.000 0.861 82 R HN 0.544 nan 8.270 nan 0.000 0.440 83 A N 1.203 124.036 122.820 0.021 0.000 1.930 83 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 83 A C 2.339 179.947 177.584 0.040 0.000 1.175 83 A CA 1.476 53.527 52.037 0.024 0.000 0.627 83 A CB -0.431 18.576 19.000 0.011 0.000 0.815 83 A HN 0.367 nan 8.150 nan 0.000 0.443 84 A N -0.487 122.354 122.820 0.036 0.000 1.969 84 A HA 0.195 4.515 4.320 -0.000 0.000 0.218 84 A C 2.335 179.989 177.584 0.116 0.000 1.169 84 A CA 1.709 53.775 52.037 0.049 0.000 0.635 84 A CB -1.188 17.816 19.000 0.007 0.000 0.810 84 A HN 0.652 nan 8.150 nan 0.000 0.445 85 G N -0.167 108.712 108.800 0.132 0.000 2.402 85 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 85 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 85 G C 1.637 176.781 174.900 0.407 0.000 1.162 85 G CA 1.162 46.432 45.100 0.283 0.000 0.777 85 G HN 0.577 nan 8.290 nan 0.000 0.539 86 K N 0.572 121.101 120.400 0.215 0.000 2.057 86 K HA 0.047 4.367 4.320 -0.000 0.000 0.207 86 K C 2.746 179.399 176.600 0.089 0.000 1.049 86 K CA 1.280 57.647 56.287 0.133 0.000 0.931 86 K CB -0.303 32.215 32.500 0.030 0.000 0.714 86 K HN 0.200 nan 8.250 nan 0.000 0.440 87 A N 0.787 123.655 122.820 0.079 0.000 1.898 87 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 87 A C 1.976 179.596 177.584 0.060 0.000 1.181 87 A CA 1.322 53.377 52.037 0.031 0.000 0.620 87 A CB -0.803 18.223 19.000 0.043 0.000 0.819 87 A HN 0.560 nan 8.150 nan 0.000 0.442 88 F N -0.371 119.576 119.950 -0.004 0.000 2.134 88 F HA -0.135 4.392 4.527 -0.000 0.000 0.299 88 F C 1.825 177.573 175.800 -0.088 0.000 1.097 88 F CA 1.536 59.503 58.000 -0.055 0.000 1.264 88 F CB -0.492 38.455 39.000 -0.088 0.000 1.001 88 F HN 0.193 nan 8.300 nan 0.000 0.479 89 F N 1.228 120.996 119.950 -0.302 0.000 2.113 89 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 89 F C 2.473 178.049 175.800 -0.373 0.000 1.103 89 F CA 1.968 59.724 58.000 -0.407 0.000 1.248 89 F CB -0.692 38.214 39.000 -0.157 0.000 0.999 89 F HN 0.007 nan 8.300 nan 0.000 0.475 90 E N -0.240 119.819 120.200 -0.235 0.000 2.085 90 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 90 E C 2.309 178.760 176.600 -0.248 0.000 0.994 90 E CA 1.185 57.226 56.400 -0.599 0.000 0.801 90 E CB -0.265 28.904 29.700 -0.885 0.000 0.743 90 E HN 0.314 nan 8.360 nan 0.000 0.453 91 R N 0.538 120.930 120.500 -0.180 0.000 2.073 91 R HA -0.129 4.211 4.340 -0.000 0.000 0.234 91 R C 2.190 178.433 176.300 -0.096 0.000 1.134 91 R CA 1.925 57.975 56.100 -0.083 0.000 0.952 91 R CB -0.273 29.990 30.300 -0.060 0.000 0.850 91 R HN 0.089 nan 8.270 nan 0.000 0.433 92 T N 1.824 116.218 114.554 -0.268 0.000 2.708 92 T HA -0.117 4.233 4.350 -0.000 0.000 0.266 92 T C 1.701 176.341 174.700 -0.100 0.000 1.037 92 T CA 0.995 62.935 62.100 -0.266 0.000 1.146 92 T CB -0.159 68.331 68.868 -0.629 0.000 0.865 92 T HN 0.060 nan 8.240 nan 0.000 0.435 93 L N 1.355 122.555 121.223 -0.038 0.000 2.042 93 L HA -0.036 4.304 4.340 -0.000 0.000 0.210 93 L C 2.704 179.652 176.870 0.130 0.000 1.076 93 L CA 1.499 56.398 54.840 0.098 0.000 0.749 93 L CB -1.329 40.881 42.059 0.251 0.000 0.893 93 L HN 0.193 nan 8.230 nan 0.000 0.432 94 S N -0.282 115.532 115.700 0.190 0.000 2.368 94 S HA -0.141 4.329 4.470 -0.000 0.000 0.225 94 S C 1.724 176.365 174.600 0.067 0.000 1.030 94 S CA 1.173 59.463 58.200 0.149 0.000 0.999 94 S CB -0.302 63.012 63.200 0.190 0.000 0.844 94 S HN 0.499 nan 8.310 nan 0.000 0.459 95 N N 1.236 119.969 118.700 0.055 0.000 2.142 95 N HA -0.015 4.725 4.740 -0.000 0.000 0.186 95 N C 1.754 177.288 175.510 0.041 0.000 1.023 95 N CA 0.737 53.819 53.050 0.052 0.000 0.852 95 N CB -0.704 37.821 38.487 0.062 0.000 0.998 95 N HN 0.167 nan 8.380 nan 0.000 0.424 96 V N 1.769 121.696 119.914 0.023 0.000 2.332 96 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 96 V C 2.349 178.418 176.094 -0.041 0.000 1.055 96 V CA 1.862 64.161 62.300 -0.001 0.000 1.038 96 V CB -0.842 30.974 31.823 -0.011 0.000 0.651 96 V HN 0.308 nan 8.190 nan 0.000 0.450 97 A N -0.649 122.141 122.820 -0.050 0.000 1.969 97 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 97 A C 2.196 179.747 177.584 -0.055 0.000 1.169 97 A CA 1.608 53.585 52.037 -0.100 0.000 0.635 97 A CB -0.401 18.550 19.000 -0.083 0.000 0.810 97 A HN 0.564 nan 8.150 nan 0.000 0.445 98 K N -0.485 119.908 120.400 -0.012 0.000 2.360 98 K HA 0.057 4.377 4.320 -0.000 0.000 0.201 98 K C 0.881 177.486 176.600 0.008 0.000 1.046 98 K CA 0.751 57.042 56.287 0.006 0.000 0.945 98 K CB -0.183 32.333 32.500 0.026 0.000 0.750 98 K HN 0.456 nan 8.250 nan 0.000 0.464 99 L N 0.309 121.534 121.223 0.004 0.000 2.667 99 L HA 0.072 4.412 4.340 -0.000 0.000 0.232 99 L C -0.187 176.686 176.870 0.004 0.000 1.138 99 L CA -0.178 54.670 54.840 0.013 0.000 0.921 99 L CB -0.005 42.072 42.059 0.029 0.000 1.180 99 L HN 0.177 nan 8.230 nan 0.000 0.487 100 D N 1.241 121.630 120.400 -0.018 0.000 2.772 100 D HA -0.216 4.424 4.640 -0.000 0.000 0.233 100 D C -0.194 176.102 176.300 -0.006 0.000 1.143 100 D CA 0.644 54.647 54.000 0.006 0.000 0.700 100 D CB -0.957 39.892 40.800 0.081 0.000 1.076 100 D HN 0.247 nan 8.370 nan 0.000 0.430 101 I N 0.596 121.088 120.570 -0.129 0.000 2.331 101 I HA 0.181 4.351 4.170 -0.000 0.000 0.292 101 I C 1.410 177.356 176.117 -0.284 0.000 0.998 101 I CA -0.628 60.616 61.300 -0.093 0.000 1.267 101 I CB 1.256 39.219 38.000 -0.060 0.000 1.386 101 I HN 0.131 nan 8.210 nan 0.000 0.476 102 H N 3.336 122.408 119.070 0.003 0.000 2.893 102 H HA 0.229 4.785 4.556 -0.000 0.000 0.270 102 H C -0.303 175.017 175.328 -0.013 0.000 1.095 102 H CA 0.157 56.205 56.048 0.000 0.000 1.186 102 H CB 1.139 30.902 29.762 0.001 0.000 1.562 102 H HN 0.424 nan 8.280 nan 0.000 0.536 103 T N 3.077 117.651 114.554 0.032 0.000 2.840 103 T HA 0.380 4.730 4.350 -0.000 0.000 0.287 103 T C -0.262 174.375 174.700 -0.104 0.000 0.991 103 T CA -0.425 61.638 62.100 -0.062 0.000 0.964 103 T CB 1.630 70.406 68.868 -0.153 0.000 0.954 103 T HN -0.003 nan 8.240 nan 0.000 0.438 104 I N 2.963 123.490 120.570 -0.070 0.000 2.436 104 I HA 0.688 4.858 4.170 -0.000 0.000 0.289 104 I C 0.581 176.690 176.117 -0.014 0.000 1.010 104 I CA -0.394 60.896 61.300 -0.017 0.000 1.098 104 I CB 1.505 39.539 38.000 0.057 0.000 1.266 104 I HN 0.783 nan 8.210 nan 0.000 0.434 105 G N 2.642 111.449 108.800 0.011 0.000 2.680 105 G HA2 0.853 4.813 3.960 -0.000 0.000 0.290 105 G HA3 0.853 4.813 3.960 -0.000 0.000 0.290 105 G C -0.574 174.375 174.900 0.082 0.000 1.355 105 G CA -0.388 44.742 45.100 0.050 0.000 0.903 105 G HN 1.016 nan 8.290 nan 0.000 0.474 106 G N -1.738 107.103 108.800 0.069 0.000 2.334 106 G HA2 0.480 4.440 3.960 -0.000 0.000 0.315 106 G HA3 0.480 4.440 3.960 -0.000 0.000 0.315 106 G C -0.026 174.938 174.900 0.106 0.000 1.284 106 G CA 0.065 45.206 45.100 0.069 0.000 0.985 106 G HN 1.899 nan 8.290 nan 0.000 0.504 107 A N 0.364 123.239 122.820 0.092 0.000 3.074 107 A HA 0.542 4.862 4.320 -0.000 0.000 0.251 107 A C 1.849 179.483 177.584 0.084 0.000 1.695 107 A CA 0.297 52.385 52.037 0.084 0.000 1.343 107 A CB -1.006 17.959 19.000 -0.058 0.000 1.078 107 A HN 0.922 nan 8.150 nan 0.000 0.644 108 L N 0.526 121.897 121.223 0.247 0.000 2.187 108 L HA -0.181 4.159 4.340 -0.000 0.000 0.213 108 L C 2.382 179.373 176.870 0.201 0.000 1.100 108 L CA 1.385 56.415 54.840 0.317 0.000 0.765 108 L CB -0.810 41.403 42.059 0.256 0.000 0.904 108 L HN 0.879 nan 8.230 nan 0.000 0.437 109 H N -2.185 116.880 119.070 -0.008 0.000 2.547 109 H HA 0.195 4.751 4.556 -0.000 0.000 0.266 109 H C 1.104 176.447 175.328 0.026 0.000 0.988 109 H CA 0.593 56.618 56.048 -0.038 0.000 1.147 109 H CB 0.300 29.851 29.762 -0.351 0.000 1.365 109 H HN 0.257 nan 8.280 nan 0.000 0.589 110 S N -0.620 114.823 115.700 -0.429 0.000 3.939 110 S HA 0.559 5.029 4.470 -0.000 0.000 0.302 110 S C -1.645 173.003 174.600 0.081 0.000 1.108 110 S CA -0.108 57.942 58.200 -0.251 0.000 1.225 110 S CB 0.526 63.340 63.200 -0.642 0.000 1.467 110 S HN 0.458 nan 8.310 nan 0.000 0.735 111 Y N -1.390 118.854 120.300 -0.093 0.000 2.788 111 Y HA 0.754 5.304 4.550 -0.000 0.000 0.335 111 Y C -1.838 174.102 175.900 0.066 0.000 1.287 111 Y CA -1.518 56.578 58.100 -0.006 0.000 1.068 111 Y CB 0.286 38.726 38.460 -0.034 0.000 1.340 111 Y HN 0.819 nan 8.280 nan 0.000 0.449 112 W N 3.192 124.475 121.300 -0.028 0.000 3.032 112 W HA 0.731 5.391 4.660 -0.000 0.000 0.335 112 W C -2.512 174.042 176.519 0.057 0.000 1.154 112 W CA -2.130 55.148 57.345 -0.112 0.000 1.204 112 W CB 2.331 31.734 29.460 -0.096 0.000 1.416 112 W HN 0.422 nan 8.180 nan 0.000 0.521 113 P HA 0.179 nan 4.420 nan 0.000 0.206 113 P C -0.718 176.160 177.300 -0.705 0.000 1.209 113 P CA 1.497 63.684 63.100 -1.523 0.000 0.923 113 P CB 0.298 31.278 31.700 -1.199 0.000 0.761 114 I N -2.032 118.203 120.570 -0.558 0.000 6.001 114 I HA -0.107 4.063 4.170 -0.000 0.000 0.313 114 I C -0.917 174.853 176.117 -0.578 0.000 1.820 114 I CA -0.539 60.383 61.300 -0.630 0.000 2.037 114 I CB -0.408 37.049 38.000 -0.904 0.000 3.422 114 I HN 0.087 nan 8.210 nan 0.000 0.169 115 D N 7.187 127.375 120.400 -0.353 0.000 2.383 115 D HA 0.116 4.755 4.640 -0.000 0.000 0.245 115 D C 0.414 176.553 176.300 -0.269 0.000 1.263 115 D CA 0.328 54.184 54.000 -0.241 0.000 0.936 115 D CB 0.395 41.120 40.800 -0.126 0.000 1.053 115 D HN 0.315 nan 8.370 nan 0.000 0.507 116 Y N 1.266 121.536 120.300 -0.050 0.000 2.502 116 Y HA -0.057 4.493 4.550 -0.000 0.000 0.295 116 Y C 2.409 178.289 175.900 -0.033 0.000 1.193 116 Y CA 0.253 58.322 58.100 -0.052 0.000 1.295 116 Y CB -0.107 38.338 38.460 -0.025 0.000 1.059 116 Y HN 0.385 nan 8.280 nan 0.000 0.514 117 S N -1.700 114.045 115.700 0.075 0.000 2.528 117 S HA 0.058 4.528 4.470 -0.000 0.000 0.219 117 S C 0.610 175.224 174.600 0.023 0.000 0.985 117 S CA -0.124 58.105 58.200 0.049 0.000 0.914 117 S CB 0.079 63.296 63.200 0.028 0.000 0.776 117 S HN 0.127 nan 8.310 nan 0.000 0.526 118 Q N 2.062 121.863 119.800 0.003 0.000 2.245 118 Q HA 0.532 4.872 4.340 -0.000 0.000 0.256 118 Q C -2.777 173.219 176.000 -0.007 0.000 0.942 118 Q CA -2.406 53.390 55.803 -0.013 0.000 0.896 118 Q CB 0.834 29.551 28.738 -0.036 0.000 1.272 118 Q HN 0.174 nan 8.270 nan 0.000 0.442 119 P HA -0.014 nan 4.420 nan 0.000 0.267 119 P C -0.687 176.599 177.300 -0.024 0.000 1.201 119 P CA 0.073 63.172 63.100 -0.003 0.000 0.775 119 P CB 0.514 32.214 31.700 -0.000 0.000 0.854 120 V N 2.159 122.056 119.914 -0.028 0.000 2.581 120 V HA 0.272 4.392 4.120 -0.000 0.000 0.303 120 V C -0.195 175.898 176.094 -0.000 0.000 1.041 120 V CA -0.136 62.113 62.300 -0.086 0.000 0.907 120 V CB 1.869 33.579 31.823 -0.188 0.000 0.994 120 V HN 0.510 nan 8.190 nan 0.000 0.442 121 D N 3.300 123.732 120.400 0.053 0.000 2.460 121 D HA 0.237 4.877 4.640 -0.000 0.000 0.268 121 D C 0.866 177.293 176.300 0.213 0.000 1.153 121 D CA -0.245 53.823 54.000 0.114 0.000 0.929 121 D CB 0.874 41.732 40.800 0.097 0.000 1.015 121 D HN 0.498 nan 8.370 nan 0.000 0.502 122 K N 2.105 122.641 120.400 0.228 0.000 2.009 122 K HA -0.183 4.137 4.320 -0.000 0.000 0.210 122 K C 1.743 178.466 176.600 0.205 0.000 1.049 122 K CA 1.412 57.861 56.287 0.269 0.000 0.929 122 K CB 0.024 32.642 32.500 0.196 0.000 0.714 122 K HN 0.370 nan 8.250 nan 0.000 0.440 123 A N 0.680 123.584 122.820 0.140 0.000 1.908 123 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 123 A C 2.368 180.066 177.584 0.190 0.000 1.181 123 A CA 2.083 54.198 52.037 0.130 0.000 0.627 123 A CB -1.289 17.753 19.000 0.071 0.000 0.818 123 A HN 0.586 nan 8.150 nan 0.000 0.445 124 G N -0.313 108.582 108.800 0.158 0.000 2.421 124 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.216 124 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.216 124 G C 1.134 176.139 174.900 0.175 0.000 1.171 124 G CA 1.170 46.357 45.100 0.146 0.000 0.775 124 G HN 0.456 nan 8.290 nan 0.000 0.543 125 D N -0.646 119.881 120.400 0.211 0.000 2.178 125 D HA -0.108 4.532 4.640 -0.000 0.000 0.201 125 D C 1.866 178.302 176.300 0.227 0.000 0.980 125 D CA 0.699 54.827 54.000 0.213 0.000 0.842 125 D CB -0.270 40.687 40.800 0.262 0.000 0.948 125 D HN 0.428 nan 8.370 nan 0.000 0.472 126 Y N 1.685 122.075 120.300 0.149 0.000 2.089 126 Y HA -0.171 4.379 4.550 -0.000 0.000 0.282 126 Y C 2.350 178.359 175.900 0.183 0.000 1.139 126 Y CA 1.993 60.214 58.100 0.201 0.000 1.123 126 Y CB -0.408 38.141 38.460 0.149 0.000 0.980 126 Y HN -0.053 nan 8.280 nan 0.000 0.493 127 A N 0.804 123.779 122.820 0.259 0.000 1.883 127 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 127 A C 2.284 179.873 177.584 0.008 0.000 1.186 127 A CA 2.074 54.176 52.037 0.109 0.000 0.624 127 A CB -0.688 18.404 19.000 0.152 0.000 0.822 127 A HN 0.578 nan 8.150 nan 0.000 0.444 128 R N -1.072 119.462 120.500 0.058 0.000 2.115 128 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 128 R C 2.379 178.702 176.300 0.039 0.000 1.100 128 R CA 0.905 57.029 56.100 0.041 0.000 0.980 128 R CB -0.515 29.824 30.300 0.065 0.000 0.875 128 R HN 0.540 nan 8.270 nan 0.000 0.445 129 G N 0.536 109.390 108.800 0.088 0.000 2.402 129 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.216 129 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.216 129 G C 1.457 176.436 174.900 0.131 0.000 1.162 129 G CA 0.549 45.765 45.100 0.193 0.000 0.777 129 G HN 0.098 nan 8.290 nan 0.000 0.539 130 V N 0.585 120.384 119.914 -0.191 0.000 2.287 130 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 130 V C 2.601 178.524 176.094 -0.285 0.000 1.053 130 V CA 2.393 64.335 62.300 -0.597 0.000 1.027 130 V CB -0.444 30.950 31.823 -0.714 0.000 0.646 130 V HN 0.536 nan 8.190 nan 0.000 0.447 131 E N 0.000 120.101 120.200 -0.165 0.000 2.051 131 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 131 E C 2.293 178.847 176.600 -0.076 0.000 0.991 131 E CA 1.321 57.660 56.400 -0.101 0.000 0.799 131 E CB -0.508 29.157 29.700 -0.058 0.000 0.748 131 E HN 0.583 nan 8.360 nan 0.000 0.449 132 G N 1.310 110.080 108.800 -0.050 0.000 2.440 132 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 132 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 132 G C 1.511 176.352 174.900 -0.098 0.000 1.154 132 G CA 0.739 45.807 45.100 -0.053 0.000 0.767 132 G HN 0.192 nan 8.290 nan 0.000 0.552 133 I N 1.420 121.944 120.570 -0.076 0.000 2.252 133 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 133 I C 2.393 178.455 176.117 -0.092 0.000 1.102 133 I CA 1.304 62.551 61.300 -0.089 0.000 1.385 133 I CB -1.289 36.735 38.000 0.041 0.000 1.064 133 I HN 0.251 nan 8.210 nan 0.000 0.414 134 N N 1.267 119.905 118.700 -0.103 0.000 2.094 134 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 134 N C 1.936 177.412 175.510 -0.056 0.000 1.023 134 N CA 1.828 54.826 53.050 -0.087 0.000 0.857 134 N CB -0.344 38.080 38.487 -0.105 0.000 1.013 134 N HN 0.318 nan 8.380 nan 0.000 0.426 135 G N -0.024 108.740 108.800 -0.060 0.000 2.559 135 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.216 135 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.216 135 G C 1.299 176.179 174.900 -0.032 0.000 1.126 135 G CA 0.936 46.012 45.100 -0.040 0.000 0.778 135 G HN 0.608 nan 8.290 nan 0.000 0.543 136 I N -3.336 117.199 120.570 -0.058 0.000 4.139 136 I HA 0.535 4.704 4.170 -0.000 0.000 0.335 136 I C 2.361 178.502 176.117 0.040 0.000 1.327 136 I CA 0.355 61.634 61.300 -0.035 0.000 1.112 136 I CB 0.415 38.325 38.000 -0.150 0.000 1.058 136 I HN -0.025 nan 8.210 nan 0.000 0.396 137 A N 2.087 124.914 122.820 0.012 0.000 1.883 137 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 137 A C 1.890 179.513 177.584 0.065 0.000 1.186 137 A CA 2.406 54.462 52.037 0.032 0.000 0.624 137 A CB -0.678 18.325 19.000 0.005 0.000 0.822 137 A HN 0.450 nan 8.150 nan 0.000 0.444 138 D N -1.303 119.137 120.400 0.068 0.000 2.144 138 D HA -0.118 4.521 4.640 -0.000 0.000 0.199 138 D C 1.595 177.950 176.300 0.091 0.000 0.984 138 D CA 1.074 55.112 54.000 0.064 0.000 0.834 138 D CB -0.443 40.389 40.800 0.054 0.000 0.955 138 D HN 0.475 nan 8.370 nan 0.000 0.465 139 F N 1.636 121.585 119.950 -0.001 0.000 2.102 139 F HA -0.174 4.352 4.527 -0.000 0.000 0.298 139 F C 2.246 178.051 175.800 0.008 0.000 1.105 139 F CA 1.588 59.592 58.000 0.006 0.000 1.239 139 F CB -0.182 38.824 39.000 0.010 0.000 0.991 139 F HN -0.058 nan 8.300 nan 0.000 0.474 140 A N 0.031 123.002 122.820 0.251 0.000 1.902 140 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 140 A C 2.234 179.844 177.584 0.044 0.000 1.181 140 A CA 1.797 53.923 52.037 0.148 0.000 0.623 140 A CB -1.291 17.789 19.000 0.134 0.000 0.818 140 A HN 0.602 nan 8.150 nan 0.000 0.443 141 N N -0.300 118.422 118.700 0.037 0.000 2.166 141 N HA -0.195 4.545 4.740 -0.000 0.000 0.186 141 N C 0.763 176.263 175.510 -0.017 0.000 1.019 141 N CA 1.549 54.609 53.050 0.017 0.000 0.856 141 N CB -0.216 38.282 38.487 0.018 0.000 0.993 141 N HN 0.361 nan 8.380 nan 0.000 0.426 142 D N 0.689 121.048 120.400 -0.068 0.000 2.218 142 D HA -0.067 4.573 4.640 -0.000 0.000 0.204 142 D C 1.492 177.731 176.300 -0.102 0.000 0.976 142 D CA 0.580 54.517 54.000 -0.106 0.000 0.853 142 D CB -0.001 40.684 40.800 -0.192 0.000 0.939 142 D HN 0.388 nan 8.370 nan 0.000 0.481 143 L N -0.590 120.569 121.223 -0.106 0.000 2.611 143 L HA 0.226 4.566 4.340 -0.000 0.000 0.229 143 L C 1.195 178.067 176.870 0.002 0.000 1.137 143 L CA 0.041 54.834 54.840 -0.079 0.000 0.901 143 L CB -0.008 41.987 42.059 -0.107 0.000 1.098 143 L HN 0.017 nan 8.230 nan 0.000 0.456 144 G N 1.395 110.228 108.800 0.054 0.000 2.221 144 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.265 144 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.265 144 G C 0.034 175.072 174.900 0.230 0.000 1.041 144 G CA 0.035 45.234 45.100 0.165 0.000 0.807 144 G HN 0.341 nan 8.290 nan 0.000 0.502 145 I N 0.345 120.970 120.570 0.092 0.000 2.377 145 I HA 0.302 4.472 4.170 -0.000 0.000 0.293 145 I C -0.263 175.896 176.117 0.070 0.000 0.987 145 I CA -1.024 60.316 61.300 0.067 0.000 1.185 145 I CB 1.419 39.432 38.000 0.021 0.000 1.341 145 I HN -0.036 nan 8.210 nan 0.000 0.455 146 N N 6.969 125.710 118.700 0.068 0.000 2.438 146 N HA 0.466 5.205 4.740 -0.000 0.000 0.282 146 N C -0.891 174.648 175.510 0.049 0.000 1.037 146 N CA -0.416 52.668 53.050 0.057 0.000 0.942 146 N CB 2.085 40.605 38.487 0.055 0.000 1.136 146 N HN 0.400 nan 8.380 nan 0.000 0.481 147 L N 2.139 123.397 121.223 0.058 0.000 2.257 147 L HA 0.410 4.750 4.340 -0.000 0.000 0.290 147 L C -0.350 176.561 176.870 0.069 0.000 1.044 147 L CA -0.687 54.194 54.840 0.068 0.000 0.810 147 L CB 0.841 42.939 42.059 0.064 0.000 1.193 147 L HN 0.354 nan 8.230 nan 0.000 0.425 148 C N 4.879 124.218 119.300 0.065 0.000 2.251 148 C HA 0.440 4.900 4.460 -0.000 0.000 0.323 148 C C 0.451 175.481 174.990 0.066 0.000 1.241 148 C CA -0.989 58.074 59.018 0.074 0.000 1.601 148 C CB 0.094 27.887 27.740 0.088 0.000 2.251 148 C HN 0.458 nan 8.230 nan 0.000 0.488 149 I N 3.243 123.838 120.570 0.041 0.000 2.363 149 I HA 0.181 4.351 4.170 -0.000 0.000 0.292 149 I C 0.665 176.741 176.117 -0.068 0.000 1.075 149 I CA 0.418 61.697 61.300 -0.035 0.000 1.333 149 I CB -0.198 37.710 38.000 -0.153 0.000 1.415 149 I HN 0.750 nan 8.210 nan 0.000 0.502 150 E N 5.755 125.936 120.200 -0.031 0.000 2.289 150 E HA 0.285 4.635 4.350 -0.000 0.000 0.278 150 E C -0.992 175.552 176.600 -0.093 0.000 1.032 150 E CA -0.511 55.861 56.400 -0.046 0.000 0.854 150 E CB 1.254 30.936 29.700 -0.030 0.000 1.046 150 E HN 0.369 nan 8.360 nan 0.000 0.409 151 V N 6.584 126.439 119.914 -0.099 0.000 2.461 151 V HA 0.232 4.352 4.120 -0.000 0.000 0.275 151 V C 0.267 176.257 176.094 -0.175 0.000 1.047 151 V CA -0.180 62.047 62.300 -0.122 0.000 0.955 151 V CB 0.594 32.373 31.823 -0.074 0.000 0.988 151 V HN 0.612 nan 8.190 nan 0.000 0.471 152 L N 3.971 125.058 121.223 -0.227 0.000 2.303 152 L HA 0.572 4.912 4.340 -0.000 0.000 0.266 152 L C 0.144 176.906 176.870 -0.180 0.000 1.011 152 L CA -1.027 53.539 54.840 -0.457 0.000 0.818 152 L CB 1.979 43.807 42.059 -0.385 0.000 1.326 152 L HN 0.781 nan 8.230 nan 0.000 0.435 153 N N -0.252 118.427 118.700 -0.036 0.000 2.467 153 N HA 0.095 4.835 4.740 -0.000 0.000 0.262 153 N C 0.836 176.344 175.510 -0.003 0.000 1.234 153 N CA -0.607 52.478 53.050 0.058 0.000 0.952 153 N CB 0.527 39.122 38.487 0.179 0.000 1.158 153 N HN 0.606 nan 8.380 nan 0.000 0.463 154 R N -0.180 120.230 120.500 -0.150 0.000 2.154 154 R HA -0.191 4.149 4.340 -0.000 0.000 0.248 154 R C 0.644 176.733 176.300 -0.351 0.000 1.155 154 R CA 1.592 57.506 56.100 -0.309 0.000 0.979 154 R CB -0.904 29.090 30.300 -0.511 0.000 0.869 154 R HN 0.562 nan 8.270 nan 0.000 0.452 155 F N 1.220 121.164 119.950 -0.010 0.000 2.558 155 F HA 0.080 4.607 4.527 -0.000 0.000 0.298 155 F C 1.709 177.614 175.800 0.175 0.000 1.119 155 F CA 0.924 58.942 58.000 0.031 0.000 1.451 155 F CB 0.119 39.175 39.000 0.094 0.000 1.091 155 F HN 0.115 nan 8.300 nan 0.000 0.563 156 E N -1.448 118.950 120.200 0.331 0.000 2.485 156 E HA 0.112 4.462 4.350 -0.000 0.000 0.213 156 E C 0.271 177.029 176.600 0.264 0.000 0.923 156 E CA -0.008 56.595 56.400 0.338 0.000 1.054 156 E CB 0.538 30.418 29.700 0.299 0.000 1.077 156 E HN 0.136 nan 8.360 nan 0.000 0.509 157 N N -0.021 118.803 118.700 0.208 0.000 2.484 157 N HA 0.041 4.781 4.740 -0.000 0.000 0.269 157 N C -0.765 174.851 175.510 0.178 0.000 1.237 157 N CA -0.211 52.946 53.050 0.179 0.000 0.838 157 N CB 1.326 39.833 38.487 0.034 0.000 1.593 157 N HN 0.066 nan 8.380 nan 0.000 0.485 158 H N 0.707 119.856 119.070 0.131 0.000 2.893 158 H HA 0.276 4.832 4.556 -0.000 0.000 0.270 158 H C 0.432 175.804 175.328 0.073 0.000 1.095 158 H CA 0.087 56.180 56.048 0.075 0.000 1.186 158 H CB 0.251 30.105 29.762 0.153 0.000 1.562 158 H HN 0.153 nan 8.280 nan 0.000 0.536 159 V N 0.838 120.584 119.914 -0.280 0.000 2.627 159 V HA 0.149 4.269 4.120 -0.000 0.000 0.239 159 V C 0.962 177.039 176.094 -0.028 0.000 1.077 159 V CA 0.529 62.759 62.300 -0.117 0.000 1.103 159 V CB 0.361 32.129 31.823 -0.092 0.000 0.802 159 V HN 0.140 nan 8.190 nan 0.000 0.482 160 L N 1.287 122.468 121.223 -0.071 0.000 2.318 160 L HA 0.487 4.827 4.340 -0.000 0.000 0.277 160 L C 0.044 176.856 176.870 -0.096 0.000 1.008 160 L CA 0.058 54.826 54.840 -0.121 0.000 0.846 160 L CB 0.911 42.769 42.059 -0.334 0.000 1.220 160 L HN 0.185 nan 8.230 nan 0.000 0.423 161 N N 0.109 118.763 118.700 -0.077 0.000 2.210 161 N HA 0.111 4.851 4.740 -0.000 0.000 0.203 161 N C -0.064 175.401 175.510 -0.075 0.000 1.175 161 N CA 0.009 53.012 53.050 -0.078 0.000 0.894 161 N CB 1.178 39.617 38.487 -0.080 0.000 1.041 161 N HN 0.409 nan 8.380 nan 0.000 0.506 162 T N -0.691 113.823 114.554 -0.068 0.000 2.900 162 T HA 0.476 4.826 4.350 -0.000 0.000 0.295 162 T C 0.862 175.536 174.700 -0.045 0.000 1.044 162 T CA -0.551 61.513 62.100 -0.061 0.000 0.995 162 T CB 1.863 70.696 68.868 -0.058 0.000 1.072 162 T HN 0.047 nan 8.240 nan 0.000 0.473 163 A N 2.043 124.841 122.820 -0.036 0.000 1.908 163 A HA 0.032 4.352 4.320 -0.000 0.000 0.218 163 A C 2.427 180.007 177.584 -0.006 0.000 1.181 163 A CA 2.257 54.286 52.037 -0.014 0.000 0.627 163 A CB -1.021 17.976 19.000 -0.005 0.000 0.818 163 A HN 0.946 nan 8.150 nan 0.000 0.445 164 A N -0.361 122.451 122.820 -0.013 0.000 1.933 164 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 164 A C 1.926 179.517 177.584 0.011 0.000 1.175 164 A CA 1.656 53.691 52.037 -0.003 0.000 0.628 164 A CB -0.486 18.506 19.000 -0.015 0.000 0.814 164 A HN 0.661 nan 8.150 nan 0.000 0.444 165 E N -0.745 119.456 120.200 0.002 0.000 2.107 165 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 165 E C 2.161 178.804 176.600 0.070 0.000 0.982 165 E CA 0.632 57.049 56.400 0.027 0.000 0.809 165 E CB -0.329 29.369 29.700 -0.004 0.000 0.756 165 E HN 0.609 nan 8.360 nan 0.000 0.459 166 G N 1.065 109.873 108.800 0.013 0.000 2.421 166 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 166 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 166 G C 1.747 176.701 174.900 0.090 0.000 1.171 166 G CA 0.645 45.746 45.100 0.001 0.000 0.775 166 G HN 0.117 nan 8.290 nan 0.000 0.543 167 V N 1.505 121.460 119.914 0.069 0.000 2.407 167 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 167 V C 3.310 179.464 176.094 0.101 0.000 1.055 167 V CA 1.998 64.343 62.300 0.075 0.000 1.049 167 V CB -0.722 31.128 31.823 0.045 0.000 0.662 167 V HN 0.484 nan 8.190 nan 0.000 0.455 168 A N -0.553 122.338 122.820 0.117 0.000 1.902 168 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 168 A C 2.106 179.817 177.584 0.210 0.000 1.181 168 A CA 1.961 54.078 52.037 0.133 0.000 0.623 168 A CB -0.701 18.367 19.000 0.114 0.000 0.818 168 A HN 0.532 nan 8.150 nan 0.000 0.443 169 F N 0.691 120.716 119.950 0.125 0.000 2.102 169 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 169 F C 2.236 178.018 175.800 -0.029 0.000 1.105 169 F CA 2.055 60.094 58.000 0.064 0.000 1.239 169 F CB -0.313 38.670 39.000 -0.028 0.000 0.991 169 F HN 0.027 nan 8.300 nan 0.000 0.474 170 V N 0.717 120.764 119.914 0.222 0.000 2.343 170 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 170 V C 2.362 178.447 176.094 -0.015 0.000 1.051 170 V CA 2.260 64.620 62.300 0.100 0.000 1.036 170 V CB -0.674 31.225 31.823 0.127 0.000 0.654 170 V HN 0.299 nan 8.190 nan 0.000 0.451 171 K N -0.466 119.938 120.400 0.007 0.000 2.097 171 K HA -0.185 4.135 4.320 -0.000 0.000 0.206 171 K C 1.923 178.490 176.600 -0.054 0.000 1.049 171 K CA 1.569 57.849 56.287 -0.011 0.000 0.933 171 K CB -0.266 32.241 32.500 0.013 0.000 0.717 171 K HN 0.405 nan 8.250 nan 0.000 0.442 172 D N 0.370 120.716 120.400 -0.091 0.000 2.178 172 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 172 D C 1.827 177.995 176.300 -0.221 0.000 0.974 172 D CA 0.735 54.651 54.000 -0.140 0.000 0.841 172 D CB 0.011 40.715 40.800 -0.161 0.000 0.953 172 D HN -0.086 nan 8.370 nan 0.000 0.478 173 V N 0.236 119.967 119.914 -0.305 0.000 2.427 173 V HA -0.087 4.033 4.120 -0.000 0.000 0.248 173 V C 1.630 177.642 176.094 -0.137 0.000 1.051 173 V CA 1.382 63.520 62.300 -0.270 0.000 1.048 173 V CB -0.833 30.831 31.823 -0.265 0.000 0.666 173 V HN 0.439 nan 8.190 nan 0.000 0.456 174 G N 0.959 109.702 108.800 -0.094 0.000 2.295 174 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.287 174 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.287 174 G C -0.041 174.837 174.900 -0.037 0.000 1.055 174 G CA 0.306 45.374 45.100 -0.053 0.000 0.922 174 G HN 0.418 nan 8.290 nan 0.000 0.503 175 K N -0.309 120.074 120.400 -0.029 0.000 2.378 175 K HA 0.348 4.668 4.320 -0.000 0.000 0.252 175 K C 0.831 177.433 176.600 0.002 0.000 0.931 175 K CA -1.070 55.209 56.287 -0.013 0.000 0.794 175 K CB 1.246 33.738 32.500 -0.013 0.000 1.181 175 K HN 0.027 nan 8.250 nan 0.000 0.425 176 N N 1.345 120.049 118.700 0.007 0.000 2.364 176 N HA -0.150 4.590 4.740 -0.000 0.000 0.183 176 N C 0.691 176.215 175.510 0.023 0.000 1.022 176 N CA 0.960 54.019 53.050 0.014 0.000 0.883 176 N CB 0.093 38.586 38.487 0.011 0.000 0.965 176 N HN 0.589 nan 8.380 nan 0.000 0.438 177 N N 0.062 118.777 118.700 0.026 0.000 2.279 177 N HA 0.027 4.767 4.740 -0.000 0.000 0.226 177 N C -0.718 174.818 175.510 0.043 0.000 1.126 177 N CA -0.096 52.975 53.050 0.036 0.000 0.846 177 N CB 0.256 38.766 38.487 0.038 0.000 1.050 177 N HN -0.180 nan 8.380 nan 0.000 0.502 178 V N 1.080 121.019 119.914 0.042 0.000 2.384 178 V HA 0.404 4.524 4.120 -0.000 0.000 0.287 178 V C -0.198 175.936 176.094 0.067 0.000 1.020 178 V CA -0.629 61.704 62.300 0.055 0.000 0.850 178 V CB 1.664 33.515 31.823 0.048 0.000 0.987 178 V HN 0.099 nan 8.190 nan 0.000 0.436 179 K N 3.039 123.486 120.400 0.080 0.000 2.395 179 K HA 0.739 5.059 4.320 -0.000 0.000 0.245 179 K C -0.623 176.030 176.600 0.089 0.000 1.017 179 K CA -0.733 55.606 56.287 0.087 0.000 0.852 179 K CB 2.635 35.195 32.500 0.101 0.000 1.311 179 K HN 0.310 nan 8.250 nan 0.000 0.452 183 D N -0.137 120.254 120.400 -0.015 0.000 2.855 183 D HA 0.254 4.894 4.640 -0.000 0.000 0.241 183 D C 0.849 177.146 176.300 -0.005 0.000 1.277 183 D CA 0.198 54.177 54.000 -0.035 0.000 0.918 183 D CB 2.318 43.294 40.800 0.294 0.000 1.462 183 D HN 0.699 nan 8.370 nan 0.000 0.559 184 T N 1.396 115.886 114.554 -0.106 0.000 2.778 184 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 184 T C 1.873 176.661 174.700 0.147 0.000 1.050 184 T CA 0.784 62.930 62.100 0.077 0.000 1.137 184 T CB -0.487 68.386 68.868 0.009 0.000 0.860 184 T HN 0.401 nan 8.240 nan 0.000 0.468 185 F N 2.970 122.878 119.950 -0.070 0.000 2.134 185 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 185 F C 1.566 177.282 175.800 -0.141 0.000 1.097 185 F CA 0.541 58.459 58.000 -0.138 0.000 1.264 185 F CB -0.417 38.417 39.000 -0.275 0.000 1.001 185 F HN 0.217 nan 8.300 nan 0.000 0.479 189 I N 0.803 121.273 120.570 -0.167 0.000 2.385 189 I HA 0.086 4.256 4.170 -0.000 0.000 0.244 189 I C 1.495 177.539 176.117 -0.122 0.000 1.089 189 I CA 0.745 61.972 61.300 -0.121 0.000 1.410 189 I CB -0.027 37.911 38.000 -0.104 0.000 1.117 189 I HN 0.068 nan 8.210 nan 0.000 0.429 190 E N 0.698 120.815 120.200 -0.137 0.000 2.170 190 E HA 0.035 4.385 4.350 -0.000 0.000 0.191 190 E C 0.497 177.001 176.600 -0.160 0.000 0.981 190 E CA 0.470 56.790 56.400 -0.132 0.000 0.830 190 E CB -0.054 29.581 29.700 -0.108 0.000 0.775 190 E HN 0.399 nan 8.360 nan 0.000 0.470 191 E N 1.346 121.406 120.200 -0.234 0.000 2.366 191 E HA -0.013 4.337 4.350 -0.000 0.000 0.266 191 E C 0.525 176.976 176.600 -0.248 0.000 1.051 191 E CA 0.004 56.250 56.400 -0.257 0.000 0.884 191 E CB 1.117 30.601 29.700 -0.360 0.000 1.006 191 E HN 0.016 nan 8.360 nan 0.000 0.417 192 D N 1.008 121.306 120.400 -0.170 0.000 2.149 192 D HA -0.104 4.536 4.640 -0.000 0.000 0.201 192 D C 0.022 176.247 176.300 -0.125 0.000 0.972 192 D CA 0.815 54.742 54.000 -0.122 0.000 0.835 192 D CB 0.470 41.223 40.800 -0.078 0.000 0.966 192 D HN 0.205 nan 8.370 nan 0.000 0.476 193 S N -1.800 113.812 115.700 -0.147 0.000 2.572 193 S HA 0.285 4.755 4.470 -0.000 0.000 0.274 193 S C 0.085 174.626 174.600 -0.099 0.000 1.150 193 S CA -0.774 57.376 58.200 -0.082 0.000 0.944 193 S CB 0.009 63.203 63.200 -0.010 0.000 1.071 193 S HN 0.029 nan 8.310 nan 0.000 0.479 194 F N 3.277 123.215 119.950 -0.020 0.000 2.102 194 F HA 0.114 4.641 4.527 -0.000 0.000 0.298 194 F C 2.605 178.404 175.800 -0.003 0.000 1.105 194 F CA 1.847 59.842 58.000 -0.008 0.000 1.239 194 F CB -0.672 38.313 39.000 -0.025 0.000 0.991 194 F HN 0.763 nan 8.300 nan 0.000 0.474 195 G N -0.462 108.449 108.800 0.184 0.000 2.418 195 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 195 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 195 G C 1.294 176.218 174.900 0.040 0.000 1.158 195 G CA 1.223 46.372 45.100 0.082 0.000 0.771 195 G HN 0.220 nan 8.290 nan 0.000 0.545 196 D N 0.828 121.245 120.400 0.029 0.000 2.144 196 D HA 0.006 4.646 4.640 -0.000 0.000 0.199 196 D C 2.800 179.098 176.300 -0.003 0.000 0.984 196 D CA 1.137 55.139 54.000 0.004 0.000 0.834 196 D CB -0.376 40.419 40.800 -0.009 0.000 0.955 196 D HN 0.297 nan 8.370 nan 0.000 0.465 197 A N 0.425 123.241 122.820 -0.006 0.000 1.930 197 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 197 A C 2.341 179.933 177.584 0.013 0.000 1.175 197 A CA 0.782 52.814 52.037 -0.008 0.000 0.627 197 A CB -0.595 18.387 19.000 -0.030 0.000 0.815 197 A HN 0.195 nan 8.150 nan 0.000 0.443 198 I N -1.459 119.125 120.570 0.024 0.000 2.252 198 I HA -0.201 3.969 4.170 -0.000 0.000 0.245 198 I C 2.737 178.835 176.117 -0.032 0.000 1.102 198 I CA 1.313 62.603 61.300 -0.017 0.000 1.385 198 I CB -0.214 37.753 38.000 -0.055 0.000 1.064 198 I HN 0.221 nan 8.210 nan 0.000 0.414 199 R N 0.111 120.601 120.500 -0.017 0.000 2.115 199 R HA -0.107 4.232 4.340 -0.000 0.000 0.230 199 R C 2.301 178.598 176.300 -0.005 0.000 1.111 199 R CA 1.625 57.718 56.100 -0.013 0.000 0.976 199 R CB -0.338 29.957 30.300 -0.008 0.000 0.870 199 R HN 0.248 nan 8.270 nan 0.000 0.445 200 T N 0.107 114.659 114.554 -0.003 0.000 2.746 200 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 200 T C 1.779 176.483 174.700 0.007 0.000 1.039 200 T CA 1.387 63.487 62.100 0.001 0.000 1.142 200 T CB -0.265 68.601 68.868 -0.003 0.000 0.866 200 T HN 0.397 nan 8.240 nan 0.000 0.444 201 A N 0.840 123.664 122.820 0.007 0.000 1.902 201 A HA 0.304 4.624 4.320 -0.000 0.000 0.217 201 A C 2.045 179.641 177.584 0.020 0.000 1.181 201 A CA 1.819 53.866 52.037 0.017 0.000 0.623 201 A CB -1.476 17.532 19.000 0.014 0.000 0.818 201 A HN 0.692 nan 8.150 nan 0.000 0.443 202 G N -0.528 108.277 108.800 0.008 0.000 2.684 202 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.332 202 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.332 202 G C -0.716 174.209 174.900 0.041 0.000 1.306 202 G CA 0.862 45.972 45.100 0.017 0.000 1.002 202 G HN 0.391 nan 8.290 nan 0.000 0.545 203 P HA 0.076 nan 4.420 nan 0.000 0.225 203 P C 1.852 179.191 177.300 0.065 0.000 1.148 203 P CA 0.972 64.103 63.100 0.052 0.000 0.779 203 P CB -0.097 31.625 31.700 0.035 0.000 0.780 204 L N -1.737 119.522 121.223 0.061 0.000 2.591 204 L HA 0.074 4.414 4.340 -0.000 0.000 0.228 204 L C 1.098 178.025 176.870 0.094 0.000 1.133 204 L CA -0.206 54.676 54.840 0.070 0.000 0.880 204 L CB -0.213 41.881 42.059 0.058 0.000 1.033 204 L HN 0.054 nan 8.230 nan 0.000 0.450 205 L N 0.895 122.181 121.223 0.105 0.000 2.456 205 L HA 0.103 4.443 4.340 -0.000 0.000 0.277 205 L C 1.154 178.180 176.870 0.260 0.000 1.124 205 L CA 0.195 55.110 54.840 0.125 0.000 0.880 205 L CB 1.110 43.178 42.059 0.015 0.000 1.192 205 L HN 0.091 nan 8.230 nan 0.000 0.463 206 G N 3.123 112.075 108.800 0.254 0.000 2.850 206 G HA2 0.021 3.981 3.960 -0.000 0.000 0.211 206 G HA3 0.021 3.981 3.960 -0.000 0.000 0.211 206 G C -0.142 175.014 174.900 0.426 0.000 1.124 206 G CA 0.025 45.300 45.100 0.292 0.000 0.769 206 G HN 0.618 nan 8.290 nan 0.000 0.535 207 H N -1.641 117.593 119.070 0.273 0.000 3.064 207 H HA 0.623 5.179 4.556 -0.000 0.000 0.352 207 H C -2.340 173.161 175.328 0.288 0.000 1.260 207 H CA -1.619 54.597 56.048 0.280 0.000 1.160 207 H CB 1.968 31.810 29.762 0.133 0.000 1.879 207 H HN -0.090 nan 8.280 nan 0.000 0.544 208 F N 2.619 122.444 119.950 -0.209 0.000 2.588 208 F HA 0.413 4.940 4.527 0.000 0.000 0.314 208 F C -1.209 174.568 175.800 -0.038 0.000 1.134 208 F CA -0.227 57.686 58.000 -0.145 0.000 0.961 208 F CB 1.325 40.218 39.000 -0.178 0.000 1.239 208 F HN 0.648 nan 8.300 nan 0.000 0.448 209 H N 2.270 121.040 119.070 -0.500 0.000 2.492 209 H HA 0.644 5.200 4.556 -0.000 0.000 0.345 209 H C -0.634 174.426 175.328 -0.448 0.000 1.136 209 H CA -0.779 55.053 56.048 -0.359 0.000 1.202 209 H CB 2.121 31.767 29.762 -0.193 0.000 1.524 209 H HN 0.640 nan 8.280 nan 0.000 0.506 210 T N 0.430 114.917 114.554 -0.111 0.000 2.907 210 T HA 0.769 5.119 4.350 -0.000 0.000 0.292 210 T C 0.063 174.804 174.700 0.067 0.000 1.043 210 T CA -0.840 61.285 62.100 0.042 0.000 1.003 210 T CB 2.383 71.366 68.868 0.191 0.000 1.084 210 T HN 0.848 nan 8.240 nan 0.000 0.483 211 G N 0.697 109.644 108.800 0.246 0.000 2.355 211 G HA2 0.474 4.434 3.960 -0.000 0.000 0.296 211 G HA3 0.474 4.434 3.960 -0.000 0.000 0.296 211 G C -1.397 173.676 174.900 0.288 0.000 1.507 211 G CA -0.857 44.343 45.100 0.167 0.000 0.823 211 G HN 0.691 nan 8.290 nan 0.000 0.569 212 E N 0.003 120.340 120.200 0.229 0.000 2.405 212 E HA 0.290 4.640 4.350 -0.000 0.000 0.253 212 E C 1.997 178.709 176.600 0.187 0.000 1.257 212 E CA 0.288 56.812 56.400 0.207 0.000 0.960 212 E CB 1.056 30.851 29.700 0.158 0.000 1.077 212 E HN 0.608 nan 8.360 nan 0.000 0.512 213 S N 0.698 116.489 115.700 0.151 0.000 2.400 213 S HA -0.211 4.259 4.470 -0.000 0.000 0.232 213 S C 0.953 175.742 174.600 0.315 0.000 1.025 213 S CA 1.613 59.936 58.200 0.205 0.000 0.993 213 S CB -0.286 62.981 63.200 0.111 0.000 0.808 213 S HN 0.522 nan 8.310 nan 0.000 0.478 214 N N 0.638 119.455 118.700 0.194 0.000 2.238 214 N HA 0.203 4.943 4.740 -0.000 0.000 0.222 214 N C 0.099 175.635 175.510 0.044 0.000 1.133 214 N CA -0.330 52.808 53.050 0.146 0.000 0.854 214 N CB -0.215 38.328 38.487 0.092 0.000 1.041 214 N HN 0.290 nan 8.380 nan 0.000 0.510 215 R N -1.005 119.516 120.500 0.035 0.000 3.908 215 R HA -0.148 4.192 4.340 -0.000 0.000 0.381 215 R C -0.462 175.818 176.300 -0.033 0.000 1.135 215 R CA 0.362 56.426 56.100 -0.061 0.000 0.990 215 R CB -2.259 27.942 30.300 -0.164 0.000 1.557 215 R HN 0.484 nan 8.270 nan 0.000 0.535 216 R N 0.643 121.146 120.500 0.003 0.000 2.649 216 R HA 0.329 4.669 4.340 -0.000 0.000 0.270 216 R C 1.066 177.340 176.300 -0.044 0.000 1.105 216 R CA 0.110 56.203 56.100 -0.011 0.000 1.193 216 R CB 0.479 30.781 30.300 0.004 0.000 1.120 216 R HN 0.089 nan 8.270 nan 0.000 0.561 217 V N -0.372 119.486 119.914 -0.092 0.000 2.843 217 V HA 0.169 4.289 4.120 -0.000 0.000 0.305 217 V C -2.211 173.787 176.094 -0.161 0.000 1.065 217 V CA -1.774 60.425 62.300 -0.167 0.000 1.116 217 V CB 0.157 31.855 31.823 -0.209 0.000 0.968 217 V HN 0.575 nan 8.190 nan 0.000 0.487 218 P HA 0.306 nan 4.420 nan 0.000 0.262 218 P C 0.964 177.788 177.300 -0.794 0.000 1.182 218 P CA 1.793 64.628 63.100 -0.441 0.000 0.761 218 P CB 0.658 31.982 31.700 -0.628 0.000 0.795 219 G N 2.847 111.040 108.800 -1.013 0.000 2.232 219 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.226 219 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.226 219 G C 1.142 175.702 174.900 -0.567 0.000 0.996 219 G CA -0.247 43.905 45.100 -1.579 0.000 0.626 219 G HN 0.461 nan 8.290 nan 0.000 0.509 220 K N 1.068 121.307 120.400 -0.270 0.000 2.365 220 K HA 0.255 4.575 4.320 -0.000 0.000 0.197 220 K C 1.500 178.091 176.600 -0.014 0.000 1.042 220 K CA 1.052 57.272 56.287 -0.112 0.000 0.987 220 K CB 0.476 32.934 32.500 -0.069 0.000 0.779 220 K HN 0.597 nan 8.250 nan 0.000 0.484 221 G N 0.942 109.779 108.800 0.063 0.000 3.262 221 G HA2 0.411 4.371 3.960 -0.000 0.000 0.229 221 G HA3 0.411 4.371 3.960 -0.000 0.000 0.229 221 G C -0.656 174.317 174.900 0.122 0.000 1.280 221 G CA -0.734 44.423 45.100 0.096 0.000 0.951 221 G HN 0.132 nan 8.290 nan 0.000 0.589 225 W N -0.133 121.175 121.300 0.013 0.000 2.321 225 W HA -0.219 4.441 4.660 -0.000 0.000 0.306 225 W C 2.484 179.020 176.519 0.029 0.000 1.217 225 W CA 1.447 58.833 57.345 0.068 0.000 1.257 225 W CB -0.399 29.195 29.460 0.224 0.000 1.145 225 W HN 0.530 nan 8.180 nan 0.000 0.509 226 H N 0.661 119.820 119.070 0.148 0.000 2.353 226 H HA -0.190 4.366 4.556 -0.000 0.000 0.300 226 H C 2.069 177.410 175.328 0.021 0.000 1.090 226 H CA 2.096 58.171 56.048 0.044 0.000 1.327 226 H CB -0.226 29.544 29.762 0.013 0.000 1.383 226 H HN 0.281 nan 8.280 nan 0.000 0.508 227 E N 0.203 120.399 120.200 -0.006 0.000 2.077 227 E HA -0.135 4.214 4.350 -0.000 0.000 0.193 227 E C 2.344 178.909 176.600 -0.058 0.000 0.989 227 E CA 0.945 57.313 56.400 -0.052 0.000 0.800 227 E CB 0.135 29.840 29.700 0.008 0.000 0.746 227 E HN 0.387 nan 8.360 nan 0.000 0.452 228 I N 1.048 121.606 120.570 -0.020 0.000 2.179 228 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 228 I C 2.627 178.744 176.117 0.000 0.000 1.088 228 I CA 1.532 62.856 61.300 0.040 0.000 1.357 228 I CB -1.785 36.310 38.000 0.157 0.000 1.051 228 I HN 0.252 nan 8.210 nan 0.000 0.409 229 G N 1.195 109.999 108.800 0.007 0.000 2.446 229 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 229 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 229 G C 1.667 176.499 174.900 -0.114 0.000 1.168 229 G CA 0.442 45.515 45.100 -0.045 0.000 0.771 229 G HN 0.197 nan 8.290 nan 0.000 0.551 230 L N 1.328 122.435 121.223 -0.193 0.000 2.046 230 L HA 0.065 4.405 4.340 -0.000 0.000 0.208 230 L C 3.275 180.085 176.870 -0.101 0.000 1.077 230 L CA 1.660 56.394 54.840 -0.176 0.000 0.747 230 L CB -1.170 40.748 42.059 -0.234 0.000 0.896 230 L HN 0.309 nan 8.230 nan 0.000 0.432 231 A N -0.890 121.878 122.820 -0.086 0.000 1.877 231 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 231 A C 2.327 179.856 177.584 -0.092 0.000 1.186 231 A CA 1.522 53.518 52.037 -0.069 0.000 0.620 231 A CB -0.721 18.251 19.000 -0.047 0.000 0.822 231 A HN 0.389 nan 8.150 nan 0.000 0.443 232 L N -1.454 119.689 121.223 -0.134 0.000 2.042 232 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 232 L C 2.866 179.718 176.870 -0.029 0.000 1.076 232 L CA 1.706 56.458 54.840 -0.147 0.000 0.749 232 L CB -0.423 41.519 42.059 -0.195 0.000 0.893 232 L HN 0.296 nan 8.230 nan 0.000 0.432 233 R N -0.108 120.372 120.500 -0.033 0.000 2.092 233 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 233 R C 1.963 178.255 176.300 -0.013 0.000 1.119 233 R CA 1.161 57.253 56.100 -0.014 0.000 0.970 233 R CB -0.298 29.984 30.300 -0.031 0.000 0.864 233 R HN 0.274 nan 8.270 nan 0.000 0.440 234 D N 0.417 120.801 120.400 -0.027 0.000 2.123 234 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 234 D C 1.533 177.829 176.300 -0.006 0.000 0.992 234 D CA 1.416 55.405 54.000 -0.019 0.000 0.833 234 D CB -0.063 40.722 40.800 -0.024 0.000 0.954 234 D HN 0.425 nan 8.370 nan 0.000 0.455 235 I N -2.831 117.738 120.570 -0.002 0.000 3.810 235 I HA 0.121 4.291 4.170 -0.000 0.000 0.322 235 I C -0.425 175.719 176.117 0.045 0.000 1.288 235 I CA -0.113 61.198 61.300 0.018 0.000 1.143 235 I CB -0.119 37.888 38.000 0.012 0.000 1.012 235 I HN -0.247 nan 8.210 nan 0.000 0.423 236 N N 1.449 120.172 118.700 0.038 0.000 2.721 236 N HA -0.302 4.438 4.740 -0.000 0.000 0.249 236 N C -0.339 175.209 175.510 0.065 0.000 1.072 236 N CA 0.795 53.867 53.050 0.037 0.000 0.710 236 N CB -1.826 36.671 38.487 0.017 0.000 0.993 236 N HN 0.679 nan 8.380 nan 0.000 0.547 237 Y N 1.498 121.767 120.300 -0.052 0.000 2.632 237 Y HA 0.104 4.654 4.550 -0.000 0.000 0.329 237 Y C 1.727 177.605 175.900 -0.036 0.000 1.174 237 Y CA 1.036 59.102 58.100 -0.056 0.000 1.469 237 Y CB 0.514 38.906 38.460 -0.113 0.000 1.242 237 Y HN 0.218 nan 8.280 nan 0.000 0.540 238 T N 1.752 116.002 114.554 -0.508 0.000 3.231 238 T HA 0.414 4.764 4.350 -0.000 0.000 0.292 238 T C 0.720 175.088 174.700 -0.555 0.000 1.001 238 T CA 0.018 61.886 62.100 -0.386 0.000 0.920 238 T CB -0.362 68.395 68.868 -0.186 0.000 1.140 238 T HN 0.719 nan 8.240 nan 0.000 0.525 239 G N 1.350 109.405 108.800 -1.242 0.000 2.494 239 G HA2 0.642 4.602 3.960 -0.000 0.000 0.270 239 G HA3 0.642 4.602 3.960 -0.000 0.000 0.270 239 G C -0.054 174.654 174.900 -0.319 0.000 1.423 239 G CA -0.493 44.150 45.100 -0.762 0.000 1.055 239 G HN 0.675 nan 8.290 nan 0.000 0.536 240 A N -1.661 121.229 122.820 0.115 0.000 2.304 240 A HA 0.610 4.930 4.320 -0.000 0.000 0.301 240 A C -0.712 177.039 177.584 0.279 0.000 1.132 240 A CA -0.369 51.793 52.037 0.207 0.000 0.819 240 A CB 1.405 20.597 19.000 0.320 0.000 1.094 240 A HN 0.828 nan 8.150 nan 0.000 0.492 241 V N 4.457 124.440 119.914 0.115 0.000 2.380 241 V HA 0.298 4.418 4.120 -0.000 0.000 0.286 241 V C -0.436 175.717 176.094 0.098 0.000 1.015 241 V CA -0.376 62.011 62.300 0.146 0.000 0.834 241 V CB 0.655 32.480 31.823 0.004 0.000 1.009 241 V HN 0.713 nan 8.190 nan 0.000 0.428 245 P HA 0.315 nan 4.420 nan 0.000 0.284 245 P C -0.847 176.130 177.300 -0.538 0.000 1.253 245 P CA -0.284 62.543 63.100 -0.455 0.000 0.800 245 P CB 0.363 31.824 31.700 -0.399 0.000 0.961 246 F N 1.840 121.730 119.950 -0.101 0.000 2.610 246 F HA 0.152 4.679 4.527 -0.000 0.000 0.355 246 F C 0.889 176.607 175.800 -0.136 0.000 1.140 246 F CA -0.568 57.351 58.000 -0.134 0.000 1.037 246 F CB 1.526 40.408 39.000 -0.197 0.000 1.287 246 F HN 0.104 nan 8.300 nan 0.000 0.457 247 V N -1.252 118.675 119.914 0.023 0.000 3.432 247 V HA 0.440 4.560 4.120 -0.000 0.000 0.298 247 V C 0.158 176.226 176.094 -0.043 0.000 1.464 247 V CA -0.078 62.210 62.300 -0.019 0.000 1.046 247 V CB 0.094 31.906 31.823 -0.019 0.000 0.887 247 V HN 0.260 nan 8.190 nan 0.000 0.441 248 K N 3.156 123.530 120.400 -0.044 0.000 2.206 248 K HA 0.534 4.854 4.320 -0.000 0.000 0.264 248 K C 0.318 176.911 176.600 -0.012 0.000 0.967 248 K CA 0.212 56.496 56.287 -0.005 0.000 0.844 248 K CB 2.048 34.588 32.500 0.066 0.000 1.099 248 K HN 0.594 nan 8.250 nan 0.000 0.441 249 T N -1.360 113.174 114.554 -0.034 0.000 2.849 249 T HA 0.614 4.964 4.350 -0.000 0.000 0.284 249 T C 0.603 175.236 174.700 -0.111 0.000 1.004 249 T CA 0.123 62.186 62.100 -0.063 0.000 1.021 249 T CB 1.068 69.922 68.868 -0.023 0.000 1.013 249 T HN 0.788 nan 8.240 nan 0.000 0.527 250 G N -0.715 108.025 108.800 -0.100 0.000 2.690 250 G HA2 0.434 4.394 3.960 -0.000 0.000 0.686 250 G HA3 0.434 4.394 3.960 -0.000 0.000 0.686 250 G C 0.307 175.130 174.900 -0.128 0.000 1.277 250 G CA -0.104 44.914 45.100 -0.136 0.000 0.799 250 G HN 2.654 nan 8.290 nan 0.000 0.613 251 G N -0.798 107.946 108.800 -0.093 0.000 2.796 251 G HA2 0.146 4.106 3.960 -0.000 0.000 0.226 251 G HA3 0.146 4.106 3.960 -0.000 0.000 0.226 251 G C 1.118 175.965 174.900 -0.088 0.000 1.381 251 G CA 0.743 45.804 45.100 -0.065 0.000 0.867 251 G HN 2.068 nan 8.290 nan 0.000 0.552 252 T N 0.308 114.798 114.554 -0.106 0.000 2.788 252 T HA -0.045 4.305 4.350 -0.000 0.000 0.268 252 T C 2.534 177.056 174.700 -0.296 0.000 1.044 252 T CA 1.817 63.858 62.100 -0.099 0.000 1.139 252 T CB -0.181 68.679 68.868 -0.013 0.000 0.867 252 T HN 0.462 nan 8.240 nan 0.000 0.454 253 I N 1.206 121.381 120.570 -0.658 0.000 2.179 253 I HA -0.097 4.073 4.170 -0.000 0.000 0.242 253 I C 2.958 178.781 176.117 -0.491 0.000 1.088 253 I CA 1.298 62.040 61.300 -0.929 0.000 1.357 253 I CB -0.860 36.503 38.000 -1.061 0.000 1.051 253 I HN 0.307 nan 8.210 nan 0.000 0.409 254 G N 0.677 109.280 108.800 -0.329 0.000 2.469 254 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.219 254 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.219 254 G C 1.801 176.497 174.900 -0.340 0.000 1.150 254 G CA 1.382 46.316 45.100 -0.277 0.000 0.763 254 G HN 0.520 nan 8.290 nan 0.000 0.561 255 S N 0.180 115.763 115.700 -0.194 0.000 2.425 255 S HA -0.021 4.449 4.470 -0.000 0.000 0.225 255 S C 1.788 176.331 174.600 -0.094 0.000 1.024 255 S CA 1.393 59.521 58.200 -0.119 0.000 0.951 255 S CB -0.102 63.163 63.200 0.108 0.000 0.796 255 S HN 0.230 nan 8.310 nan 0.000 0.498 256 D N 1.813 122.199 120.400 -0.024 0.000 2.117 256 D HA 0.060 4.700 4.640 -0.000 0.000 0.198 256 D C 1.593 177.846 176.300 -0.078 0.000 0.982 256 D CA 0.812 54.875 54.000 0.105 0.000 0.828 256 D CB -0.157 40.772 40.800 0.216 0.000 0.967 256 D HN 0.359 nan 8.370 nan 0.000 0.464 257 I N 0.377 120.769 120.570 -0.297 0.000 3.684 257 I HA 0.008 4.178 4.170 -0.000 0.000 0.304 257 I C 0.203 176.036 176.117 -0.472 0.000 1.278 257 I CA 0.254 61.288 61.300 -0.443 0.000 1.272 257 I CB -0.717 36.800 38.000 -0.804 0.000 1.029 257 I HN 0.020 nan 8.210 nan 0.000 0.458 258 K N 0.715 120.748 120.400 -0.611 0.000 3.244 258 K HA -0.127 4.193 4.320 -0.000 0.000 0.270 258 K C -0.233 175.616 176.600 -1.251 0.000 1.016 258 K CA 0.008 55.585 56.287 -1.185 0.000 0.754 258 K CB -1.685 30.439 32.500 -0.626 0.000 1.326 258 K HN 0.068 nan 8.250 nan 0.000 0.465 259 V N 0.871 120.253 119.914 -0.886 0.000 2.222 259 V HA 0.058 4.177 4.120 -0.000 0.000 0.253 259 V C 1.203 177.073 176.094 -0.373 0.000 1.210 259 V CA -0.253 61.747 62.300 -0.500 0.000 1.079 259 V CB -0.453 31.197 31.823 -0.288 0.000 1.265 259 V HN 0.433 nan 8.190 nan 0.000 0.494 260 W N 3.083 124.368 121.300 -0.025 0.000 2.518 260 W HA 0.079 4.739 4.660 -0.000 0.000 0.273 260 W C 1.317 177.823 176.519 -0.021 0.000 1.247 260 W CA -0.445 56.887 57.345 -0.022 0.000 1.288 260 W CB 0.228 29.678 29.460 -0.016 0.000 1.107 260 W HN 0.451 nan 8.180 nan 0.000 0.586 261 R N 0.967 121.560 120.500 0.156 0.000 2.807 261 R HA 0.347 4.687 4.340 -0.000 0.000 0.276 261 R C -1.300 175.021 176.300 0.035 0.000 0.979 261 R CA -0.955 55.200 56.100 0.092 0.000 0.928 261 R CB 1.280 31.633 30.300 0.089 0.000 1.191 261 R HN -0.262 nan 8.270 nan 0.000 0.471 262 D N 1.797 122.211 120.400 0.023 0.000 2.425 262 D HA 0.083 4.723 4.640 -0.000 0.000 0.247 262 D C 0.025 176.328 176.300 0.006 0.000 1.147 262 D CA -0.117 53.886 54.000 0.005 0.000 0.879 262 D CB 0.841 41.643 40.800 0.003 0.000 1.179 262 D HN 0.600 nan 8.370 nan 0.000 0.456 263 L N 2.784 124.004 121.223 -0.004 0.000 3.122 263 L HA 0.111 4.451 4.340 -0.000 0.000 0.274 263 L C 1.459 178.327 176.870 -0.004 0.000 1.222 263 L CA -0.056 54.785 54.840 0.001 0.000 1.028 263 L CB 0.195 42.256 42.059 0.002 0.000 1.386 263 L HN 0.459 nan 8.230 nan 0.000 0.578 264 S N -1.431 114.260 115.700 -0.014 0.000 2.503 264 S HA 0.148 4.618 4.470 -0.000 0.000 0.215 264 S C 1.432 176.028 174.600 -0.007 0.000 1.003 264 S CA 0.497 58.684 58.200 -0.021 0.000 0.910 264 S CB 0.514 63.683 63.200 -0.051 0.000 0.790 264 S HN 0.424 nan 8.310 nan 0.000 0.514 265 G N 1.002 109.801 108.800 -0.002 0.000 2.212 265 G HA2 0.169 4.129 3.960 -0.000 0.000 0.255 265 G HA3 0.169 4.129 3.960 -0.000 0.000 0.255 265 G C 0.945 175.847 174.900 0.003 0.000 1.062 265 G CA 0.149 45.251 45.100 0.003 0.000 0.815 265 G HN 1.777 nan 8.290 nan 0.000 0.497 266 G N -1.399 107.401 108.800 0.001 0.000 2.225 266 G HA2 0.151 4.111 3.960 -0.000 0.000 0.267 266 G HA3 0.151 4.111 3.960 -0.000 0.000 0.267 266 G C 0.906 175.809 174.900 0.005 0.000 1.024 266 G CA 1.125 46.227 45.100 0.003 0.000 0.784 266 G HN 2.381 nan 8.290 nan 0.000 0.507 267 A N 0.048 122.868 122.820 -0.000 0.000 2.498 267 A HA 0.509 4.829 4.320 -0.000 0.000 0.239 267 A C 0.771 178.364 177.584 0.013 0.000 1.068 267 A CA 0.674 52.714 52.037 0.006 0.000 0.766 267 A CB 0.279 19.277 19.000 -0.003 0.000 1.003 267 A HN 0.858 nan 8.150 nan 0.000 0.497 268 D N 1.123 121.540 120.400 0.029 0.000 2.451 268 D HA 0.318 4.958 4.640 -0.000 0.000 0.259 268 D C 1.065 177.402 176.300 0.062 0.000 1.201 268 D CA -0.698 53.326 54.000 0.040 0.000 1.028 268 D CB 0.171 40.993 40.800 0.037 0.000 1.095 268 D HN 0.314 nan 8.370 nan 0.000 0.539 269 I N -0.150 120.468 120.570 0.080 0.000 2.194 269 I HA -0.307 3.863 4.170 -0.000 0.000 0.246 269 I C 2.356 178.568 176.117 0.159 0.000 1.093 269 I CA 1.768 63.150 61.300 0.137 0.000 1.355 269 I CB -0.447 37.615 38.000 0.103 0.000 1.046 269 I HN 0.544 nan 8.210 nan 0.000 0.413 270 A N 0.339 123.221 122.820 0.102 0.000 1.933 270 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 270 A C 1.626 179.278 177.584 0.114 0.000 1.175 270 A CA 1.168 53.265 52.037 0.100 0.000 0.628 270 A CB -0.283 18.753 19.000 0.061 0.000 0.814 270 A HN 0.223 nan 8.150 nan 0.000 0.444 274 E N 1.058 121.376 120.200 0.198 0.000 2.051 274 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 274 E C 0.854 177.514 176.600 0.101 0.000 0.991 274 E CA 1.455 57.928 56.400 0.121 0.000 0.799 274 E CB 0.187 29.937 29.700 0.083 0.000 0.748 274 E HN 0.084 nan 8.360 nan 0.000 0.449 275 D N 0.210 120.676 120.400 0.111 0.000 2.117 275 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 275 D C 1.823 178.151 176.300 0.046 0.000 0.987 275 D CA 1.395 55.433 54.000 0.064 0.000 0.829 275 D CB -0.373 40.476 40.800 0.081 0.000 0.961 275 D HN 0.294 nan 8.370 nan 0.000 0.460 276 A N 0.793 123.683 122.820 0.115 0.000 1.883 276 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 276 A C 2.231 179.912 177.584 0.162 0.000 1.186 276 A CA 1.792 53.902 52.037 0.121 0.000 0.624 276 A CB -0.556 18.613 19.000 0.282 0.000 0.822 276 A HN 0.113 nan 8.150 nan 0.000 0.444 277 R N -0.402 120.181 120.500 0.138 0.000 2.081 277 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 277 R C 1.823 178.092 176.300 -0.051 0.000 1.131 277 R CA 1.714 57.815 56.100 0.001 0.000 0.960 277 R CB -0.204 30.120 30.300 0.040 0.000 0.856 277 R HN 0.560 nan 8.270 nan 0.000 0.436 278 N N 0.121 118.814 118.700 -0.012 0.000 2.216 278 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 278 N C 1.483 176.981 175.510 -0.020 0.000 1.017 278 N CA 1.334 54.372 53.050 -0.020 0.000 0.861 278 N CB -0.266 38.213 38.487 -0.014 0.000 0.986 278 N HN 0.255 nan 8.380 nan 0.000 0.428 279 A N 1.495 124.286 122.820 -0.048 0.000 1.969 279 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 279 A C 2.274 179.850 177.584 -0.013 0.000 1.169 279 A CA 0.670 52.664 52.037 -0.071 0.000 0.635 279 A CB -0.632 18.294 19.000 -0.123 0.000 0.810 279 A HN 0.241 nan 8.150 nan 0.000 0.445 280 L N -0.710 120.465 121.223 -0.081 0.000 1.994 280 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 280 L C 2.964 179.712 176.870 -0.204 0.000 1.071 280 L CA 1.570 56.278 54.840 -0.221 0.000 0.745 280 L CB -0.536 41.160 42.059 -0.605 0.000 0.892 280 L HN 0.437 nan 8.230 nan 0.000 0.431 281 A N -0.419 122.315 122.820 -0.143 0.000 1.902 281 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 281 A C 2.121 179.695 177.584 -0.017 0.000 1.181 281 A CA 1.841 53.816 52.037 -0.103 0.000 0.623 281 A CB -1.027 17.924 19.000 -0.082 0.000 0.818 281 A HN 0.548 nan 8.150 nan 0.000 0.443 282 F N 1.356 121.240 119.950 -0.110 0.000 2.095 282 F HA -0.188 4.339 4.527 0.000 0.000 0.298 282 F C 2.529 178.269 175.800 -0.100 0.000 1.104 282 F CA 2.089 60.047 58.000 -0.070 0.000 1.232 282 F CB -0.308 38.605 39.000 -0.145 0.000 0.987 282 F HN 0.198 nan 8.300 nan 0.000 0.475 283 S N 0.398 116.101 115.700 0.004 0.000 2.382 283 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 283 S C 1.945 176.438 174.600 -0.179 0.000 1.027 283 S CA 1.283 59.433 58.200 -0.082 0.000 0.991 283 S CB -0.344 62.895 63.200 0.065 0.000 0.823 283 S HN 0.395 nan 8.310 nan 0.000 0.469 284 R N -0.281 120.013 120.500 -0.343 0.000 2.092 284 R HA 0.004 4.344 4.340 -0.000 0.000 0.231 284 R C 2.017 178.284 176.300 -0.056 0.000 1.119 284 R CA 1.228 57.142 56.100 -0.310 0.000 0.970 284 R CB -0.329 29.783 30.300 -0.314 0.000 0.864 284 R HN 0.373 nan 8.270 nan 0.000 0.440 285 F N 0.512 120.326 119.950 -0.226 0.000 2.163 285 F HA -0.086 4.441 4.527 -0.000 0.000 0.297 285 F C 1.847 177.526 175.800 -0.202 0.000 1.094 285 F CA 1.024 58.909 58.000 -0.191 0.000 1.290 285 F CB -0.061 38.822 39.000 -0.194 0.000 1.017 285 F HN -0.293 nan 8.300 nan 0.000 0.483 286 V N -0.072 119.599 119.914 -0.404 0.000 2.725 286 V HA -0.124 3.996 4.120 -0.000 0.000 0.247 286 V C 2.178 178.151 176.094 -0.203 0.000 1.058 286 V CA 1.197 63.230 62.300 -0.445 0.000 1.080 286 V CB -0.102 31.335 31.823 -0.644 0.000 0.713 286 V HN 0.279 nan 8.190 nan 0.000 0.465 287 L N -0.495 120.671 121.223 -0.096 0.000 2.316 287 L HA 0.524 4.864 4.340 -0.000 0.000 0.207 287 L C 1.072 177.979 176.870 0.062 0.000 1.070 287 L CA 0.983 55.851 54.840 0.045 0.000 0.820 287 L CB -0.054 42.122 42.059 0.194 0.000 0.992 287 L HN 0.523 nan 8.230 nan 0.000 0.466 288 G N -1.124 107.721 108.800 0.075 0.000 2.392 288 G HA2 0.361 4.321 3.960 -0.000 0.000 0.677 288 G HA3 0.361 4.321 3.960 -0.000 0.000 0.677 288 G C -0.341 174.682 174.900 0.205 0.000 1.334 288 G CA -0.456 44.699 45.100 0.091 0.000 0.961 288 G HN 0.572 nan 8.290 nan 0.000 0.616 289 G N 0.000 108.889 108.800 0.148 0.000 5.446 289 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 289 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 289 G CA 0.000 45.210 45.100 0.183 0.000 0.502 289 G HN 0.000 nan 8.290 nan 0.000 0.925