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 2vrt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRMLINATQ QEELRVALVD GQRLYDLDIE SPXXEQKKAN IYKGKITRIE DATA SEQUENCE PSLEAAFVDY GAERHGFLPL KEIAREYFPX XXXXXXRPNI KDVLREGQEV DATA SEQUENCE IVQIDKEERG NKGAALTTFI SLAGSYLVLM PNNPRAGGIS RRIEGDDRTE DATA SEQUENCE LKEALASLEL PEGMGLIVRT AGVGKSAEAL QWDLSFRLKH WEAIKKAAES DATA SEQUENCE RPAPFLIHQE SNVIVRAFRD YLRQDIGEIL IDNPKVLELA RQHIAALGRP DATA SEQUENCE DFSSKIKLYT GEIPLFSHYQ IESQIESAFQ REVRLPSGGS IVIDSTEALT DATA SEQUENCE AIDINSARXX XXXDIEETAF NTNLEAADEI ARQLRLRDLG GLIVIDFIDM DATA SEQUENCE TPVRHQRAVE NRLREAVRQD RARIQISHIS RFGLLEMSRQ RLSXXXXXXX DATA SEQUENCE XHVCXXCXXX XTVRDNESLS LSILRLIEEE ALKENTXXXX AIVPVPIASY DATA SEQUENCE LLNEKRSAVN AIETRQDGVR CVIVPNDQME TPHYHVLRVX XXXXTPTLSY DATA SEQUENCE MLPKL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.342 176.300 0.071 0.000 1.140 1 M CA 0.000 55.335 55.300 0.058 0.000 0.988 1 M CB 0.000 32.643 32.600 0.072 0.000 1.302 2 K N 4.500 124.943 120.400 0.071 0.000 2.201 2 K HA 0.616 4.936 4.320 0.000 0.000 0.278 2 K C -0.841 175.814 176.600 0.093 0.000 1.027 2 K CA -0.528 55.823 56.287 0.108 0.000 0.909 2 K CB 1.439 34.009 32.500 0.117 0.000 1.062 2 K HN 0.584 nan 8.250 nan 0.000 0.465 3 R N 2.171 122.711 120.500 0.067 0.000 2.750 3 R HA 0.350 4.690 4.340 0.000 0.000 0.281 3 R C -0.701 175.546 176.300 -0.090 0.000 0.972 3 R CA -0.875 55.209 56.100 -0.027 0.000 0.912 3 R CB 2.032 32.264 30.300 -0.112 0.000 1.187 3 R HN 0.477 nan 8.270 nan 0.000 0.464 4 M N 4.224 123.753 119.600 -0.118 0.000 2.084 4 M HA 0.329 4.809 4.480 0.000 0.000 0.351 4 M C -1.450 174.699 176.300 -0.252 0.000 1.240 4 M CA -0.374 54.809 55.300 -0.195 0.000 1.083 4 M CB 0.510 32.993 32.600 -0.194 0.000 1.593 4 M HN 0.466 nan 8.290 nan 0.000 0.463 5 L N 6.875 127.908 121.223 -0.317 0.000 2.307 5 L HA 0.572 4.912 4.340 0.000 0.000 0.284 5 L C -0.866 175.807 176.870 -0.328 0.000 1.023 5 L CA -0.571 54.013 54.840 -0.427 0.000 0.810 5 L CB 1.707 43.368 42.059 -0.664 0.000 1.231 5 L HN 0.708 nan 8.230 nan 0.000 0.423 6 I N 2.942 123.339 120.570 -0.289 0.000 2.410 6 I HA 0.270 4.440 4.170 0.000 0.000 0.286 6 I C -0.527 175.555 176.117 -0.058 0.000 1.009 6 I CA -0.437 60.801 61.300 -0.103 0.000 1.111 6 I CB 1.838 39.791 38.000 -0.079 0.000 1.262 6 I HN 0.495 nan 8.210 nan 0.000 0.443 7 N N 5.238 124.088 118.700 0.251 0.000 2.501 7 N HA 0.539 5.279 4.740 0.000 0.000 0.245 7 N C -0.121 175.517 175.510 0.213 0.000 0.974 7 N CA -0.255 53.017 53.050 0.371 0.000 0.941 7 N CB 1.651 40.950 38.487 1.354 0.000 1.122 7 N HN 0.709 nan 8.380 nan 0.000 0.507 8 A N 2.275 125.171 122.820 0.127 0.000 2.606 8 A HA 0.112 4.432 4.320 0.000 0.000 0.290 8 A C 1.437 179.068 177.584 0.078 0.000 1.174 8 A CA 0.033 52.123 52.037 0.089 0.000 0.958 8 A CB -0.617 18.427 19.000 0.073 0.000 1.194 8 A HN 0.661 nan 8.150 nan 0.000 0.526 9 T N -2.675 111.934 114.554 0.091 0.000 2.881 9 T HA -0.054 4.296 4.350 0.000 0.000 0.270 9 T C 0.716 175.449 174.700 0.056 0.000 1.068 9 T CA 1.075 63.221 62.100 0.076 0.000 1.131 9 T CB -0.195 68.725 68.868 0.088 0.000 0.871 9 T HN 0.260 nan 8.240 nan 0.000 0.479 10 Q N 1.033 120.864 119.800 0.052 0.000 2.314 10 Q HA 0.423 4.763 4.340 0.000 0.000 0.259 10 Q C 0.972 176.987 176.000 0.024 0.000 0.951 10 Q CA -0.148 55.673 55.803 0.031 0.000 0.909 10 Q CB 1.586 30.335 28.738 0.017 0.000 1.236 10 Q HN 0.456 nan 8.270 nan 0.000 0.444 11 Q N 1.419 121.232 119.800 0.021 0.000 2.291 11 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 11 Q C 0.483 176.491 176.000 0.013 0.000 0.970 11 Q CA 1.135 56.950 55.803 0.020 0.000 0.876 11 Q CB 0.517 29.266 28.738 0.019 0.000 0.935 11 Q HN 0.632 nan 8.270 nan 0.000 0.455 12 E N 0.161 120.364 120.200 0.006 0.000 2.501 12 E HA 0.134 4.484 4.350 0.000 0.000 0.201 12 E C -0.393 176.202 176.600 -0.008 0.000 1.016 12 E CA 0.168 56.568 56.400 -0.000 0.000 0.920 12 E CB 0.583 30.282 29.700 -0.003 0.000 1.023 12 E HN 0.159 nan 8.360 nan 0.000 0.474 13 E N 1.160 121.354 120.200 -0.010 0.000 2.466 13 E HA 0.170 4.520 4.350 0.000 0.000 0.308 13 E C -1.778 174.809 176.600 -0.022 0.000 0.933 13 E CA -0.530 55.855 56.400 -0.024 0.000 0.800 13 E CB 1.438 31.112 29.700 -0.043 0.000 1.434 13 E HN -0.012 nan 8.360 nan 0.000 0.389 14 L N 4.016 125.230 121.223 -0.016 0.000 2.281 14 L HA 0.390 4.730 4.340 0.000 0.000 0.285 14 L C -0.656 176.194 176.870 -0.033 0.000 1.074 14 L CA 0.115 54.952 54.840 -0.004 0.000 0.817 14 L CB 0.265 42.326 42.059 0.003 0.000 1.168 14 L HN 0.409 nan 8.230 nan 0.000 0.434 15 R N 4.346 124.837 120.500 -0.016 0.000 2.562 15 R HA 0.731 5.071 4.340 0.000 0.000 0.298 15 R C -1.407 174.929 176.300 0.060 0.000 0.961 15 R CA -0.944 55.113 56.100 -0.071 0.000 0.881 15 R CB 2.209 32.308 30.300 -0.335 0.000 1.159 15 R HN 0.427 nan 8.270 nan 0.000 0.450 16 V N 1.754 121.631 119.914 -0.062 0.000 2.531 16 V HA 0.634 4.754 4.120 0.000 0.000 0.301 16 V C -0.601 175.383 176.094 -0.185 0.000 1.034 16 V CA -0.772 61.447 62.300 -0.134 0.000 0.865 16 V CB 1.730 33.370 31.823 -0.305 0.000 0.995 16 V HN 0.929 nan 8.190 nan 0.000 0.424 17 A N 5.821 128.569 122.820 -0.121 0.000 2.335 17 A HA 0.834 5.154 4.320 0.000 0.000 0.304 17 A C -0.926 176.488 177.584 -0.282 0.000 1.118 17 A CA -0.521 51.420 52.037 -0.159 0.000 0.757 17 A CB 0.954 19.999 19.000 0.075 0.000 1.188 17 A HN 0.806 nan 8.150 nan 0.000 0.460 18 L N 2.865 123.829 121.223 -0.432 0.000 2.281 18 L HA 0.484 4.824 4.340 0.000 0.000 0.285 18 L C -0.757 175.824 176.870 -0.482 0.000 1.074 18 L CA -0.507 54.021 54.840 -0.520 0.000 0.817 18 L CB 1.194 42.767 42.059 -0.812 0.000 1.168 18 L HN 0.426 nan 8.230 nan 0.000 0.434 19 V N 2.422 122.290 119.914 -0.078 0.000 2.482 19 V HA 0.190 4.310 4.120 0.000 0.000 0.295 19 V C -0.367 175.897 176.094 0.285 0.000 1.026 19 V CA -0.713 61.663 62.300 0.127 0.000 0.856 19 V CB 1.973 33.801 31.823 0.007 0.000 1.001 19 V HN 0.625 nan 8.190 nan 0.000 0.424 20 D N 3.937 124.559 120.400 0.369 0.000 2.365 20 D HA 0.450 5.090 4.640 0.000 0.000 0.237 20 D C 1.058 177.423 176.300 0.108 0.000 1.190 20 D CA 1.505 55.592 54.000 0.145 0.000 0.867 20 D CB 1.293 42.055 40.800 -0.063 0.000 1.050 20 D HN 0.824 nan 8.370 nan 0.000 0.491 21 G N 5.076 113.940 108.800 0.107 0.000 2.846 21 G HA2 -0.365 3.595 3.960 0.000 0.000 0.317 21 G HA3 -0.365 3.595 3.960 0.000 0.000 0.317 21 G C 0.755 175.745 174.900 0.148 0.000 1.210 21 G CA 0.597 45.759 45.100 0.104 0.000 0.972 21 G HN 0.571 nan 8.290 nan 0.000 0.567 22 Q N -0.032 119.831 119.800 0.105 0.000 2.164 22 Q HA 0.227 4.567 4.340 0.000 0.000 0.226 22 Q C 1.177 177.239 176.000 0.102 0.000 0.813 22 Q CA -0.270 55.601 55.803 0.113 0.000 0.978 22 Q CB 1.162 29.925 28.738 0.042 0.000 1.149 22 Q HN 0.473 nan 8.270 nan 0.000 0.489 23 R N 2.030 122.591 120.500 0.102 0.000 2.220 23 R HA 0.159 4.499 4.340 0.000 0.000 0.340 23 R C -0.706 175.693 176.300 0.165 0.000 1.076 23 R CA -0.372 55.792 56.100 0.106 0.000 0.920 23 R CB 0.252 30.599 30.300 0.079 0.000 1.062 23 R HN 0.007 nan 8.270 nan 0.000 0.469 24 L N 6.376 127.673 121.223 0.122 0.000 2.499 24 L HA -0.027 4.313 4.340 0.000 0.000 0.273 24 L C -0.161 176.797 176.870 0.147 0.000 1.195 24 L CA 0.776 55.671 54.840 0.092 0.000 0.882 24 L CB 0.362 42.445 42.059 0.039 0.000 1.133 24 L HN 0.734 nan 8.230 nan 0.000 0.483 25 Y N 0.816 121.116 120.300 0.000 0.000 2.540 25 Y HA 0.557 5.107 4.550 0.000 0.000 0.257 25 Y C -0.242 175.662 175.900 0.007 0.000 1.090 25 Y CA -0.784 57.318 58.100 0.004 0.000 1.242 25 Y CB 0.387 38.854 38.460 0.011 0.000 1.325 25 Y HN 0.529 nan 8.280 nan 0.000 0.544 26 D N 0.845 121.009 120.400 -0.393 0.000 2.654 26 D HA 0.451 5.091 4.640 0.000 0.000 0.231 26 D C -2.271 173.861 176.300 -0.279 0.000 1.239 26 D CA -0.269 53.562 54.000 -0.283 0.000 0.790 26 D CB 2.844 43.468 40.800 -0.294 0.000 1.480 26 D HN 0.164 nan 8.370 nan 0.000 0.442 27 L N 2.068 123.168 121.223 -0.206 0.000 2.482 27 L HA 0.528 4.868 4.340 0.000 0.000 0.263 27 L C -1.934 174.820 176.870 -0.194 0.000 0.957 27 L CA -0.339 54.375 54.840 -0.210 0.000 0.836 27 L CB 2.030 43.995 42.059 -0.158 0.000 1.324 27 L HN 0.246 nan 8.230 nan 0.000 0.406 28 D N 4.641 124.900 120.400 -0.234 0.000 2.757 28 D HA 0.539 5.179 4.640 0.000 0.000 0.249 28 D C -1.316 174.898 176.300 -0.143 0.000 1.168 28 D CA -0.077 53.819 54.000 -0.174 0.000 0.870 28 D CB 1.999 42.667 40.800 -0.220 0.000 1.411 28 D HN 0.529 nan 8.370 nan 0.000 0.525 29 I N 1.804 122.314 120.570 -0.100 0.000 2.436 29 I HA 0.434 4.604 4.170 0.000 0.000 0.289 29 I C 0.127 176.211 176.117 -0.054 0.000 1.010 29 I CA -0.585 60.664 61.300 -0.085 0.000 1.098 29 I CB 2.070 40.023 38.000 -0.079 0.000 1.266 29 I HN 0.405 nan 8.210 nan 0.000 0.434 30 E N 4.100 124.273 120.200 -0.045 0.000 2.255 30 E HA 0.560 4.910 4.350 0.000 0.000 0.256 30 E C -1.008 175.581 176.600 -0.019 0.000 0.887 30 E CA -0.621 55.763 56.400 -0.027 0.000 0.782 30 E CB 2.003 31.689 29.700 -0.023 0.000 1.214 30 E HN 0.547 nan 8.360 nan 0.000 0.417 31 S N 2.692 118.384 115.700 -0.014 0.000 2.585 31 S HA 0.692 5.162 4.470 0.000 0.000 0.277 31 S C -1.647 172.952 174.600 -0.002 0.000 1.241 31 S CA -0.948 57.247 58.200 -0.008 0.000 1.041 31 S CB 0.298 63.493 63.200 -0.007 0.000 0.987 31 S HN 0.601 nan 8.310 nan 0.000 0.512 36 Q N -0.738 119.080 119.800 0.030 0.000 2.392 36 Q HA 0.638 4.978 4.340 0.000 0.000 0.262 36 Q C 0.544 176.575 176.000 0.051 0.000 1.003 36 Q CA 0.322 56.148 55.803 0.038 0.000 0.888 36 Q CB 0.116 28.873 28.738 0.031 0.000 1.260 36 Q HN 1.960 nan 8.270 nan 0.000 0.435 37 K N 1.812 122.254 120.400 0.070 0.000 2.533 37 K HA 0.539 4.859 4.320 0.000 0.000 0.207 37 K C -0.516 176.146 176.600 0.105 0.000 1.052 37 K CA -0.287 56.061 56.287 0.102 0.000 1.030 37 K CB 0.389 32.976 32.500 0.145 0.000 1.522 37 K HN 0.746 nan 8.250 nan 0.000 0.543 38 K N -0.422 120.026 120.400 0.079 0.000 2.498 38 K HA 0.638 4.958 4.320 0.000 0.000 0.254 38 K C -0.089 176.551 176.600 0.067 0.000 0.933 38 K CA 0.198 56.527 56.287 0.070 0.000 0.806 38 K CB 1.736 34.266 32.500 0.050 0.000 1.301 38 K HN 1.086 nan 8.250 nan 0.000 0.432 39 A N 1.490 124.354 122.820 0.074 0.000 3.384 39 A HA -0.158 4.162 4.320 0.000 0.000 0.260 39 A C -0.446 177.210 177.584 0.120 0.000 1.168 39 A CA 0.670 52.759 52.037 0.087 0.000 1.253 39 A CB -2.036 17.014 19.000 0.083 0.000 1.122 39 A HN 0.788 nan 8.150 nan 0.000 0.934 40 N N 0.103 118.856 118.700 0.088 0.000 2.492 40 N HA 0.447 5.187 4.740 0.000 0.000 0.262 40 N C -0.095 175.368 175.510 -0.077 0.000 1.202 40 N CA 0.700 53.734 53.050 -0.025 0.000 0.926 40 N CB 0.401 38.864 38.487 -0.039 0.000 1.078 40 N HN 0.607 nan 8.380 nan 0.000 0.454 41 I N 2.850 123.323 120.570 -0.163 0.000 2.377 41 I HA 0.331 4.501 4.170 0.000 0.000 0.293 41 I C -0.672 175.260 176.117 -0.309 0.000 0.987 41 I CA -0.638 60.619 61.300 -0.072 0.000 1.185 41 I CB 0.701 38.767 38.000 0.110 0.000 1.341 41 I HN 0.341 nan 8.210 nan 0.000 0.455 42 Y N 3.281 123.593 120.300 0.020 0.000 2.634 42 Y HA 0.671 5.221 4.550 0.000 0.000 0.340 42 Y C 0.269 176.086 175.900 -0.138 0.000 1.058 42 Y CA -1.180 56.895 58.100 -0.042 0.000 1.081 42 Y CB 0.990 39.492 38.460 0.071 0.000 1.295 42 Y HN 0.430 nan 8.280 nan 0.000 0.487 43 K N 0.569 120.869 120.400 -0.167 0.000 2.234 43 K HA 0.763 5.083 4.320 0.000 0.000 0.277 43 K C -0.142 176.416 176.600 -0.071 0.000 1.038 43 K CA -0.266 55.893 56.287 -0.214 0.000 0.888 43 K CB 0.571 32.771 32.500 -0.500 0.000 1.091 43 K HN 1.045 nan 8.250 nan 0.000 0.467 44 G N 0.142 108.942 108.800 -0.000 0.000 2.481 44 G HA2 0.657 4.617 3.960 0.000 0.000 0.315 44 G HA3 0.657 4.617 3.960 0.000 0.000 0.315 44 G C -0.437 174.472 174.900 0.014 0.000 1.231 44 G CA -0.225 44.904 45.100 0.048 0.000 0.968 44 G HN 0.924 nan 8.290 nan 0.000 0.482 45 K N 0.873 121.297 120.400 0.040 0.000 2.130 45 K HA 0.654 4.974 4.320 0.000 0.000 0.268 45 K C 0.119 176.722 176.600 0.004 0.000 0.983 45 K CA -0.787 55.510 56.287 0.017 0.000 0.893 45 K CB 1.008 33.528 32.500 0.034 0.000 1.066 45 K HN 0.550 nan 8.250 nan 0.000 0.450 46 I N 4.091 124.643 120.570 -0.031 0.000 2.460 46 I HA -0.034 4.137 4.170 0.000 0.000 0.297 46 I C 2.040 178.139 176.117 -0.029 0.000 1.139 46 I CA -0.037 61.241 61.300 -0.038 0.000 1.340 46 I CB 0.200 38.154 38.000 -0.075 0.000 1.444 46 I HN 1.012 nan 8.210 nan 0.000 0.557 47 T N 2.854 117.389 114.554 -0.031 0.000 2.595 47 T HA -0.090 4.260 4.350 0.000 0.000 0.264 47 T C 1.009 175.664 174.700 -0.076 0.000 1.058 47 T CA 1.337 63.373 62.100 -0.107 0.000 1.166 47 T CB -0.113 68.571 68.868 -0.306 0.000 0.863 47 T HN 0.638 nan 8.240 nan 0.000 0.415 48 R N -0.209 120.282 120.500 -0.015 0.000 2.680 48 R HA 0.773 5.113 4.340 0.000 0.000 0.269 48 R C -1.273 175.083 176.300 0.093 0.000 1.026 48 R CA -0.793 55.309 56.100 0.003 0.000 0.889 48 R CB 0.635 30.896 30.300 -0.064 0.000 1.241 48 R HN 0.476 nan 8.270 nan 0.000 0.463 49 I N 1.164 121.766 120.570 0.053 0.000 2.648 49 I HA 0.581 4.751 4.170 0.000 0.000 0.304 49 I C -0.266 175.898 176.117 0.078 0.000 1.009 49 I CA -1.018 60.313 61.300 0.052 0.000 1.114 49 I CB 2.348 40.346 38.000 -0.002 0.000 1.293 49 I HN 0.561 nan 8.210 nan 0.000 0.449 50 E N 5.143 125.392 120.200 0.081 0.000 2.265 50 E HA 0.248 4.599 4.350 0.000 0.000 0.262 50 E C -2.193 174.437 176.600 0.050 0.000 0.889 50 E CA -1.560 54.893 56.400 0.089 0.000 0.789 50 E CB 2.326 32.127 29.700 0.169 0.000 1.221 50 E HN 0.293 nan 8.360 nan 0.000 0.414 51 P HA -0.081 nan 4.420 nan 0.000 0.227 51 P C 1.360 178.686 177.300 0.044 0.000 1.161 51 P CA 0.651 63.771 63.100 0.032 0.000 0.788 51 P CB 0.523 32.239 31.700 0.027 0.000 0.822 52 S N -0.243 115.491 115.700 0.057 0.000 2.399 52 S HA -0.068 4.402 4.470 0.000 0.000 0.231 52 S C 1.599 176.247 174.600 0.079 0.000 1.022 52 S CA 0.932 59.170 58.200 0.064 0.000 0.983 52 S CB -0.744 62.498 63.200 0.069 0.000 0.803 52 S HN 0.101 nan 8.310 nan 0.000 0.480 53 L N 0.549 121.831 121.223 0.098 0.000 2.858 53 L HA 0.403 4.743 4.340 0.000 0.000 0.251 53 L C 0.953 177.870 176.870 0.079 0.000 1.149 53 L CA 0.509 55.424 54.840 0.125 0.000 0.955 53 L CB -0.420 41.772 42.059 0.222 0.000 1.289 53 L HN 0.442 nan 8.230 nan 0.000 0.542 54 E N 0.513 120.737 120.200 0.040 0.000 2.269 54 E HA -0.010 4.340 4.350 0.000 0.000 0.223 54 E C 0.145 176.706 176.600 -0.065 0.000 1.244 54 E CA 0.758 57.161 56.400 0.004 0.000 0.713 54 E CB -2.093 27.621 29.700 0.024 0.000 1.178 54 E HN 0.651 nan 8.360 nan 0.000 0.370 55 A N -1.798 120.952 122.820 -0.117 0.000 2.605 55 A HA 1.042 5.362 4.320 0.000 0.000 0.294 55 A C -0.060 177.343 177.584 -0.301 0.000 1.062 55 A CA 0.266 52.105 52.037 -0.330 0.000 0.682 55 A CB 0.891 19.518 19.000 -0.622 0.000 1.278 55 A HN 1.956 nan 8.150 nan 0.000 0.410 56 A N 0.344 122.920 122.820 -0.407 0.000 2.344 56 A HA 0.961 5.281 4.320 0.000 0.000 0.307 56 A C -1.243 176.117 177.584 -0.373 0.000 1.151 56 A CA -0.503 51.396 52.037 -0.230 0.000 0.842 56 A CB 0.733 19.639 19.000 -0.156 0.000 1.350 56 A HN 0.976 nan 8.150 nan 0.000 0.459 57 F N -0.297 119.599 119.950 -0.090 0.000 2.495 57 F HA 0.576 5.103 4.527 0.000 0.000 0.327 57 F C -0.126 175.659 175.800 -0.026 0.000 1.103 57 F CA -0.447 57.543 58.000 -0.018 0.000 0.949 57 F CB 2.415 41.420 39.000 0.009 0.000 1.142 57 F HN 0.219 nan 8.300 nan 0.000 0.457 58 V N 2.179 122.216 119.914 0.204 0.000 2.443 58 V HA 0.203 4.323 4.120 0.000 0.000 0.293 58 V C -0.867 175.402 176.094 0.291 0.000 1.021 58 V CA -0.855 61.539 62.300 0.157 0.000 0.848 58 V CB 1.673 33.532 31.823 0.061 0.000 0.998 58 V HN 0.592 nan 8.190 nan 0.000 0.424 59 D N 3.871 124.422 120.400 0.250 0.000 2.435 59 D HA 0.099 4.740 4.640 0.000 0.000 0.230 59 D C 0.727 177.082 176.300 0.092 0.000 1.215 59 D CA -0.277 53.870 54.000 0.245 0.000 0.947 59 D CB 0.428 41.397 40.800 0.281 0.000 1.048 59 D HN 0.669 nan 8.370 nan 0.000 0.512 60 Y N 1.613 121.867 120.300 -0.078 0.000 2.490 60 Y HA 0.386 4.936 4.550 0.000 0.000 0.281 60 Y C 1.491 177.272 175.900 -0.199 0.000 1.174 60 Y CA 0.028 58.002 58.100 -0.209 0.000 1.295 60 Y CB 0.402 38.555 38.460 -0.512 0.000 1.062 60 Y HN 0.309 nan 8.280 nan 0.000 0.522 61 G N -0.166 108.344 108.800 -0.482 0.000 2.296 61 G HA2 -0.087 3.873 3.960 0.000 0.000 0.188 61 G HA3 -0.087 3.873 3.960 0.000 0.000 0.188 61 G C 0.396 175.048 174.900 -0.414 0.000 1.000 61 G CA -0.423 44.496 45.100 -0.303 0.000 0.672 61 G HN 0.784 nan 8.290 nan 0.000 0.483 62 A N 0.470 122.816 122.820 -0.790 0.000 2.386 62 A HA 0.686 5.006 4.320 0.000 0.000 0.248 62 A C 1.390 178.725 177.584 -0.415 0.000 1.082 62 A CA 1.570 53.282 52.037 -0.541 0.000 0.789 62 A CB 0.229 18.861 19.000 -0.614 0.000 1.025 62 A HN 1.532 nan 8.150 nan 0.000 0.490 63 E N -0.238 119.803 120.200 -0.264 0.000 2.401 63 E HA 0.171 4.521 4.350 0.000 0.000 0.199 63 E C 0.985 177.407 176.600 -0.297 0.000 1.023 63 E CA 1.793 58.053 56.400 -0.233 0.000 0.859 63 E CB -0.813 28.807 29.700 -0.133 0.000 0.780 63 E HN 1.270 nan 8.360 nan 0.000 0.523 64 R N 0.151 120.469 120.500 -0.303 0.000 2.670 64 R HA 0.629 4.969 4.340 0.000 0.000 0.289 64 R C -0.688 175.453 176.300 -0.264 0.000 0.965 64 R CA -0.554 55.398 56.100 -0.247 0.000 0.899 64 R CB 0.138 30.403 30.300 -0.059 0.000 1.173 64 R HN 0.609 nan 8.270 nan 0.000 0.456 65 H N 0.134 119.249 119.070 0.075 0.000 2.548 65 H HA 0.512 5.068 4.556 0.000 0.000 0.331 65 H C 1.234 176.778 175.328 0.360 0.000 1.093 65 H CA 0.722 56.877 56.048 0.179 0.000 1.367 65 H CB 1.944 31.825 29.762 0.198 0.000 1.455 65 H HN 0.985 nan 8.280 nan 0.000 0.519 66 G N 1.356 110.461 108.800 0.508 0.000 2.553 66 G HA2 0.267 4.227 3.960 0.000 0.000 0.278 66 G HA3 0.267 4.227 3.960 0.000 0.000 0.278 66 G C -1.230 173.808 174.900 0.230 0.000 1.349 66 G CA -0.324 45.000 45.100 0.374 0.000 1.037 66 G HN 0.500 nan 8.290 nan 0.000 0.508 67 F N -0.297 119.581 119.950 -0.120 0.000 2.536 67 F HA 0.580 5.107 4.527 0.000 0.000 0.322 67 F C -1.081 174.569 175.800 -0.250 0.000 1.144 67 F CA -1.177 56.610 58.000 -0.355 0.000 0.924 67 F CB 2.101 40.922 39.000 -0.298 0.000 1.181 67 F HN 0.294 nan 8.300 nan 0.000 0.438 68 L N 9.589 130.299 121.223 -0.855 0.000 2.433 68 L HA 0.595 4.935 4.340 0.000 0.000 0.256 68 L C -2.466 174.002 176.870 -0.670 0.000 1.063 68 L CA -2.302 52.195 54.840 -0.571 0.000 0.922 68 L CB 0.586 42.428 42.059 -0.362 0.000 1.238 68 L HN 0.303 nan 8.230 nan 0.000 0.466 69 P HA 0.009 nan 4.420 nan 0.000 0.269 69 P C 1.183 178.379 177.300 -0.174 0.000 1.217 69 P CA 0.258 63.143 63.100 -0.358 0.000 0.783 69 P CB 0.766 32.393 31.700 -0.122 0.000 0.898 70 L N 1.626 122.791 121.223 -0.096 0.000 2.201 70 L HA -0.133 4.207 4.340 0.000 0.000 0.212 70 L C 2.657 179.579 176.870 0.087 0.000 1.105 70 L CA 2.767 57.599 54.840 -0.013 0.000 0.775 70 L CB -2.601 39.470 42.059 0.021 0.000 0.913 70 L HN 0.539 nan 8.230 nan 0.000 0.440 71 K N -0.432 120.021 120.400 0.088 0.000 2.515 71 K HA -0.052 4.268 4.320 0.000 0.000 0.196 71 K C 1.765 178.527 176.600 0.270 0.000 1.038 71 K CA 1.281 57.657 56.287 0.147 0.000 0.967 71 K CB -0.341 32.213 32.500 0.091 0.000 0.780 71 K HN 0.798 nan 8.250 nan 0.000 0.483 72 E N -0.697 119.637 120.200 0.222 0.000 2.473 72 E HA 0.211 4.561 4.350 0.000 0.000 0.204 72 E C -0.012 176.625 176.600 0.062 0.000 0.994 72 E CA -0.215 56.372 56.400 0.312 0.000 0.945 72 E CB 0.249 30.037 29.700 0.146 0.000 0.990 72 E HN 0.604 nan 8.360 nan 0.000 0.493 73 I N 2.467 123.057 120.570 0.033 0.000 2.581 73 I HA 0.017 4.187 4.170 0.000 0.000 0.285 73 I C 0.628 176.780 176.117 0.059 0.000 1.129 73 I CA -0.283 60.985 61.300 -0.052 0.000 1.397 73 I CB 0.517 38.403 38.000 -0.189 0.000 1.399 73 I HN -0.112 nan 8.210 nan 0.000 0.537 74 A N 5.483 128.241 122.820 -0.105 0.000 2.407 74 A HA 0.453 4.773 4.320 0.000 0.000 0.248 74 A C 1.656 179.388 177.584 0.246 0.000 1.082 74 A CA 0.160 52.073 52.037 -0.206 0.000 0.785 74 A CB 0.388 19.087 19.000 -0.502 0.000 1.020 74 A HN 0.895 nan 8.150 nan 0.000 0.489 75 R N 1.038 121.682 120.500 0.240 0.000 2.139 75 R HA -0.165 4.175 4.340 0.000 0.000 0.243 75 R C 1.506 177.912 176.300 0.176 0.000 1.145 75 R CA 2.343 58.582 56.100 0.231 0.000 0.976 75 R CB -1.458 28.852 30.300 0.016 0.000 0.866 75 R HN 0.947 nan 8.270 nan 0.000 0.449 76 E N -0.911 119.261 120.200 -0.046 0.000 2.209 76 E HA -0.181 4.169 4.350 0.000 0.000 0.196 76 E C 1.567 178.049 176.600 -0.198 0.000 0.993 76 E CA 1.572 57.855 56.400 -0.195 0.000 0.819 76 E CB -0.180 29.282 29.700 -0.398 0.000 0.745 76 E HN 0.893 nan 8.360 nan 0.000 0.477 77 Y N -1.015 119.328 120.300 0.072 0.000 2.476 77 Y HA 0.075 4.625 4.550 0.000 0.000 0.283 77 Y C 0.571 176.456 175.900 -0.026 0.000 1.109 77 Y CA -0.631 57.455 58.100 -0.024 0.000 1.246 77 Y CB 0.205 38.579 38.460 -0.144 0.000 1.068 77 Y HN -0.131 nan 8.280 nan 0.000 0.552 78 F N 3.141 123.150 119.950 0.098 0.000 2.557 78 F HA 0.080 4.607 4.527 0.000 0.000 0.384 78 F C -1.501 174.323 175.800 0.040 0.000 1.057 78 F CA -2.120 55.915 58.000 0.057 0.000 1.169 78 F CB -0.447 38.575 39.000 0.036 0.000 1.070 78 F HN -0.040 nan 8.300 nan 0.000 0.554 88 P HA 0.629 nan 4.420 nan 0.000 0.287 88 P C -1.164 176.190 177.300 0.090 0.000 1.279 88 P CA -0.899 62.265 63.100 0.107 0.000 0.867 88 P CB 1.118 32.938 31.700 0.199 0.000 1.127 89 N N -0.334 118.408 118.700 0.071 0.000 2.530 89 N HA 0.190 4.930 4.740 0.000 0.000 0.277 89 N C 1.304 176.836 175.510 0.037 0.000 1.168 89 N CA -0.074 53.005 53.050 0.048 0.000 0.979 89 N CB 0.739 39.248 38.487 0.036 0.000 1.141 89 N HN 0.482 nan 8.380 nan 0.000 0.459 90 I N 1.043 121.617 120.570 0.007 0.000 2.567 90 I HA -0.171 4.000 4.170 0.000 0.000 0.257 90 I C 2.256 178.348 176.117 -0.042 0.000 1.184 90 I CA 2.280 63.556 61.300 -0.040 0.000 1.451 90 I CB -2.041 35.919 38.000 -0.066 0.000 1.089 90 I HN 0.668 nan 8.210 nan 0.000 0.441 91 K N 0.204 120.597 120.400 -0.012 0.000 2.360 91 K HA -0.194 4.126 4.320 0.000 0.000 0.201 91 K C 1.651 178.249 176.600 -0.004 0.000 1.046 91 K CA 1.645 57.927 56.287 -0.008 0.000 0.945 91 K CB -0.937 31.567 32.500 0.006 0.000 0.750 91 K HN 0.834 nan 8.250 nan 0.000 0.464 92 D N -0.693 119.713 120.400 0.010 0.000 2.346 92 D HA 0.044 4.684 4.640 0.000 0.000 0.206 92 D C 1.624 177.937 176.300 0.022 0.000 1.001 92 D CA 0.798 54.818 54.000 0.033 0.000 0.871 92 D CB 0.664 41.507 40.800 0.071 0.000 0.943 92 D HN 0.267 nan 8.370 nan 0.000 0.518 93 V N 0.606 120.489 119.914 -0.053 0.000 2.484 93 V HA 0.099 4.219 4.120 0.000 0.000 0.236 93 V C 1.084 177.059 176.094 -0.198 0.000 1.062 93 V CA 0.573 62.749 62.300 -0.207 0.000 1.081 93 V CB 0.277 31.797 31.823 -0.506 0.000 0.751 93 V HN 0.010 nan 8.190 nan 0.000 0.484 94 L N 0.531 121.643 121.223 -0.185 0.000 2.317 94 L HA 0.709 5.049 4.340 0.000 0.000 0.281 94 L C 0.316 177.131 176.870 -0.093 0.000 1.024 94 L CA -0.348 54.397 54.840 -0.158 0.000 0.810 94 L CB 1.304 43.244 42.059 -0.198 0.000 1.240 94 L HN 0.309 nan 8.230 nan 0.000 0.427 95 R N 1.527 121.985 120.500 -0.071 0.000 2.596 95 R HA 0.734 5.075 4.340 0.000 0.000 0.267 95 R C 0.057 176.328 176.300 -0.048 0.000 1.026 95 R CA 0.057 56.130 56.100 -0.046 0.000 1.087 95 R CB 0.081 30.364 30.300 -0.029 0.000 1.132 95 R HN 0.732 nan 8.270 nan 0.000 0.531 96 E N -0.392 119.788 120.200 -0.035 0.000 2.383 96 E HA 0.445 4.795 4.350 0.000 0.000 0.264 96 E C 1.403 177.986 176.600 -0.028 0.000 1.050 96 E CA 0.081 56.461 56.400 -0.033 0.000 0.896 96 E CB 0.394 30.077 29.700 -0.029 0.000 0.982 96 E HN 2.336 nan 8.360 nan 0.000 0.424 97 G N 0.318 109.102 108.800 -0.026 0.000 2.175 97 G HA2 -0.311 3.649 3.960 0.000 0.000 0.265 97 G HA3 -0.311 3.649 3.960 0.000 0.000 0.265 97 G C 0.539 175.430 174.900 -0.015 0.000 0.979 97 G CA 0.662 45.753 45.100 -0.015 0.000 0.663 97 G HN 0.894 nan 8.290 nan 0.000 0.533 98 Q N 0.947 120.727 119.800 -0.033 0.000 2.307 98 Q HA 0.341 4.681 4.340 0.000 0.000 0.259 98 Q C 0.346 176.312 176.000 -0.057 0.000 0.998 98 Q CA -0.280 55.498 55.803 -0.040 0.000 0.923 98 Q CB 0.318 29.020 28.738 -0.059 0.000 1.196 98 Q HN 0.642 nan 8.270 nan 0.000 0.416 99 E N 1.789 121.971 120.200 -0.029 0.000 2.398 99 E HA 0.276 4.626 4.350 0.000 0.000 0.263 99 E C -0.859 175.690 176.600 -0.084 0.000 1.046 99 E CA -0.207 56.174 56.400 -0.031 0.000 0.908 99 E CB 1.227 30.936 29.700 0.016 0.000 0.963 99 E HN 0.319 nan 8.360 nan 0.000 0.431 100 V N 2.903 122.745 119.914 -0.121 0.000 2.950 100 V HA 0.168 4.288 4.120 0.000 0.000 0.295 100 V C -0.613 175.411 176.094 -0.117 0.000 1.297 100 V CA -0.707 61.436 62.300 -0.261 0.000 0.962 100 V CB 1.762 33.243 31.823 -0.571 0.000 1.081 100 V HN 0.550 nan 8.190 nan 0.000 0.432 101 I N 4.046 124.631 120.570 0.026 0.000 2.363 101 I HA 0.365 4.535 4.170 0.000 0.000 0.292 101 I C -0.432 175.739 176.117 0.090 0.000 1.075 101 I CA -0.091 61.270 61.300 0.102 0.000 1.333 101 I CB 0.998 39.130 38.000 0.221 0.000 1.415 101 I HN 0.285 nan 8.210 nan 0.000 0.502 102 V N 6.512 126.468 119.914 0.069 0.000 2.680 102 V HA 0.389 4.509 4.120 0.000 0.000 0.309 102 V C -0.278 175.883 176.094 0.112 0.000 1.052 102 V CA -0.667 61.663 62.300 0.050 0.000 0.908 102 V CB 1.909 33.723 31.823 -0.015 0.000 1.001 102 V HN 0.716 nan 8.190 nan 0.000 0.431 103 Q N 3.308 123.154 119.800 0.078 0.000 2.353 103 Q HA 0.551 4.891 4.340 0.000 0.000 0.268 103 Q C -0.986 175.035 176.000 0.036 0.000 1.045 103 Q CA -0.752 55.105 55.803 0.090 0.000 0.811 103 Q CB 1.918 30.711 28.738 0.092 0.000 1.305 103 Q HN 0.728 nan 8.270 nan 0.000 0.447 104 I N 3.972 124.567 120.570 0.041 0.000 2.662 104 I HA -0.102 4.069 4.170 0.000 0.000 0.285 104 I C 0.758 176.889 176.117 0.022 0.000 1.161 104 I CA 0.632 61.925 61.300 -0.011 0.000 1.415 104 I CB 0.486 38.498 38.000 0.020 0.000 1.385 104 I HN 0.851 nan 8.210 nan 0.000 0.552 105 D N 5.756 126.166 120.400 0.016 0.000 2.355 105 D HA 0.098 4.738 4.640 0.000 0.000 0.206 105 D C 0.154 176.473 176.300 0.032 0.000 1.010 105 D CA 0.829 54.849 54.000 0.033 0.000 0.875 105 D CB 0.675 41.502 40.800 0.044 0.000 0.966 105 D HN 0.476 nan 8.370 nan 0.000 0.512 106 K N 0.452 120.869 120.400 0.028 0.000 2.557 106 K HA 0.168 4.488 4.320 0.000 0.000 0.261 106 K C -0.594 176.025 176.600 0.032 0.000 0.932 106 K CA -0.703 55.602 56.287 0.029 0.000 0.829 106 K CB 2.648 35.165 32.500 0.029 0.000 1.358 106 K HN -0.187 nan 8.250 nan 0.000 0.430 107 E N 1.334 121.555 120.200 0.035 0.000 2.416 107 E HA -0.017 4.333 4.350 0.000 0.000 0.254 107 E C -0.497 176.132 176.600 0.048 0.000 1.241 107 E CA 0.128 56.556 56.400 0.046 0.000 0.969 107 E CB 0.547 30.272 29.700 0.042 0.000 0.999 107 E HN 0.449 nan 8.360 nan 0.000 0.481 108 E N 0.735 120.971 120.200 0.060 0.000 2.344 108 E HA 0.061 4.411 4.350 0.000 0.000 0.270 108 E C -0.208 176.413 176.600 0.035 0.000 1.021 108 E CA 0.140 56.574 56.400 0.056 0.000 0.887 108 E CB 0.647 30.388 29.700 0.067 0.000 0.997 108 E HN 0.140 nan 8.360 nan 0.000 0.429 109 R N 3.234 123.749 120.500 0.025 0.000 2.451 109 R HA 0.353 4.693 4.340 0.000 0.000 0.307 109 R C 0.600 176.905 176.300 0.009 0.000 0.965 109 R CA 0.404 56.511 56.100 0.013 0.000 0.865 109 R CB 0.831 31.132 30.300 0.002 0.000 1.174 109 R HN 0.768 nan 8.270 nan 0.000 0.455 110 G N 4.013 112.819 108.800 0.009 0.000 2.952 110 G HA2 -0.440 3.520 3.960 0.000 0.000 0.346 110 G HA3 -0.440 3.520 3.960 0.000 0.000 0.346 110 G C 0.123 175.029 174.900 0.009 0.000 1.191 110 G CA 0.628 45.732 45.100 0.007 0.000 0.961 110 G HN 0.622 nan 8.290 nan 0.000 0.588 111 N N 2.044 120.748 118.700 0.008 0.000 2.263 111 N HA 0.487 5.227 4.740 0.000 0.000 0.239 111 N C 0.958 176.482 175.510 0.023 0.000 1.317 111 N CA 0.736 53.794 53.050 0.012 0.000 0.909 111 N CB -0.068 38.425 38.487 0.010 0.000 1.171 111 N HN 1.040 nan 8.380 nan 0.000 0.492 112 K N 0.254 120.673 120.400 0.032 0.000 2.081 112 K HA 0.362 4.682 4.320 0.000 0.000 0.230 112 K C 0.508 177.159 176.600 0.086 0.000 1.199 112 K CA -0.089 56.230 56.287 0.054 0.000 1.130 112 K CB -1.132 31.397 32.500 0.048 0.000 1.386 112 K HN 0.628 nan 8.250 nan 0.000 0.280 113 G N 0.041 108.879 108.800 0.063 0.000 2.644 113 G HA2 0.628 4.588 3.960 0.000 0.000 0.300 113 G HA3 0.628 4.588 3.960 0.000 0.000 0.300 113 G C -0.754 174.183 174.900 0.063 0.000 1.395 113 G CA 0.091 45.222 45.100 0.051 0.000 0.964 113 G HN 1.044 nan 8.290 nan 0.000 0.511 114 A N 1.620 124.504 122.820 0.107 0.000 2.353 114 A HA 0.863 5.183 4.320 0.000 0.000 0.299 114 A C 0.097 177.739 177.584 0.097 0.000 1.089 114 A CA -0.251 51.841 52.037 0.092 0.000 0.736 114 A CB 1.371 20.443 19.000 0.119 0.000 1.195 114 A HN 1.760 nan 8.150 nan 0.000 0.447 115 A N 2.849 125.715 122.820 0.077 0.000 2.328 115 A HA 0.745 5.065 4.320 0.000 0.000 0.284 115 A C -0.306 177.308 177.584 0.049 0.000 1.160 115 A CA -0.149 51.963 52.037 0.126 0.000 0.818 115 A CB 0.137 19.212 19.000 0.125 0.000 1.087 115 A HN 0.861 nan 8.150 nan 0.000 0.504 116 L N 0.797 122.035 121.223 0.025 0.000 2.279 116 L HA 0.807 5.147 4.340 0.000 0.000 0.262 116 L C 0.241 177.102 176.870 -0.014 0.000 1.019 116 L CA -0.649 54.169 54.840 -0.036 0.000 0.823 116 L CB 2.527 44.523 42.059 -0.105 0.000 1.358 116 L HN 0.735 nan 8.230 nan 0.000 0.432 117 T N -2.037 112.519 114.554 0.003 0.000 2.900 117 T HA 0.293 4.643 4.350 0.000 0.000 0.303 117 T C 0.457 175.169 174.700 0.020 0.000 1.142 117 T CA 0.163 62.289 62.100 0.043 0.000 1.007 117 T CB 1.646 70.597 68.868 0.139 0.000 1.156 117 T HN 0.820 nan 8.240 nan 0.000 0.490 118 T N 0.669 115.207 114.554 -0.026 0.000 3.051 118 T HA 0.243 4.593 4.350 0.000 0.000 0.255 118 T C 0.581 175.265 174.700 -0.026 0.000 1.085 118 T CA 0.173 62.266 62.100 -0.012 0.000 1.109 118 T CB -0.466 68.422 68.868 0.033 0.000 0.921 118 T HN 0.430 nan 8.240 nan 0.000 0.488 119 F N 2.723 122.724 119.950 0.086 0.000 2.662 119 F HA 0.401 4.928 4.527 0.000 0.000 0.343 119 F C 0.589 176.382 175.800 -0.013 0.000 1.302 119 F CA -1.554 56.458 58.000 0.021 0.000 1.142 119 F CB -0.995 38.009 39.000 0.007 0.000 1.524 119 F HN 0.139 nan 8.300 nan 0.000 0.668 120 I N 1.939 122.562 120.570 0.089 0.000 2.779 120 I HA 0.157 4.327 4.170 0.000 0.000 0.285 120 I C 0.408 176.502 176.117 -0.039 0.000 1.134 120 I CA -0.045 61.274 61.300 0.033 0.000 1.398 120 I CB 0.853 38.884 38.000 0.051 0.000 1.404 120 I HN 0.453 nan 8.210 nan 0.000 0.587 121 S N 6.095 121.780 115.700 -0.025 0.000 2.571 121 S HA 0.641 5.111 4.470 0.000 0.000 0.284 121 S C -0.930 173.631 174.600 -0.064 0.000 1.128 121 S CA -0.942 57.223 58.200 -0.058 0.000 0.970 121 S CB 1.386 64.566 63.200 -0.032 0.000 1.039 121 S HN 0.451 nan 8.310 nan 0.000 0.485 122 L N 2.767 123.935 121.223 -0.092 0.000 2.301 122 L HA 0.651 4.991 4.340 0.000 0.000 0.278 122 L C 0.223 177.031 176.870 -0.103 0.000 1.022 122 L CA -0.751 54.013 54.840 -0.127 0.000 0.854 122 L CB 1.261 43.248 42.059 -0.119 0.000 1.226 122 L HN 0.951 nan 8.230 nan 0.000 0.429 123 A N 2.809 125.572 122.820 -0.095 0.000 2.310 123 A HA 0.673 4.993 4.320 0.000 0.000 0.300 123 A C 0.560 178.092 177.584 -0.088 0.000 1.269 123 A CA -0.040 51.955 52.037 -0.070 0.000 0.909 123 A CB 0.504 19.475 19.000 -0.047 0.000 1.144 123 A HN 0.732 nan 8.150 nan 0.000 0.540 124 G N 0.615 109.364 108.800 -0.085 0.000 2.606 124 G HA2 0.407 4.367 3.960 0.000 0.000 0.262 124 G HA3 0.407 4.367 3.960 0.000 0.000 0.262 124 G C 1.024 175.814 174.900 -0.184 0.000 1.394 124 G CA 0.403 45.431 45.100 -0.119 0.000 1.044 124 G HN 0.560 nan 8.290 nan 0.000 0.553 125 S N -1.215 114.286 115.700 -0.331 0.000 2.368 125 S HA -0.039 4.431 4.470 0.000 0.000 0.224 125 S C 1.733 176.061 174.600 -0.452 0.000 1.029 125 S CA 1.381 59.249 58.200 -0.555 0.000 0.988 125 S CB -0.284 62.301 63.200 -1.024 0.000 0.838 125 S HN 0.512 nan 8.310 nan 0.000 0.462 126 Y N -0.281 119.985 120.300 -0.057 0.000 2.526 126 Y HA 0.522 5.072 4.550 0.000 0.000 0.265 126 Y C 0.442 176.324 175.900 -0.030 0.000 1.092 126 Y CA -0.524 57.551 58.100 -0.041 0.000 1.277 126 Y CB 0.302 38.742 38.460 -0.032 0.000 1.228 126 Y HN 0.038 nan 8.280 nan 0.000 0.507 127 L N -0.024 121.260 121.223 0.102 0.000 2.371 127 L HA 0.678 5.018 4.340 0.000 0.000 0.262 127 L C -1.158 175.717 176.870 0.008 0.000 1.006 127 L CA -1.176 53.698 54.840 0.057 0.000 0.818 127 L CB 2.847 44.947 42.059 0.069 0.000 1.354 127 L HN -0.440 nan 8.230 nan 0.000 0.415 128 V N 2.913 122.824 119.914 -0.005 0.000 2.305 128 V HA 0.262 4.382 4.120 0.000 0.000 0.275 128 V C -0.254 175.818 176.094 -0.038 0.000 1.020 128 V CA -0.457 61.826 62.300 -0.028 0.000 0.811 128 V CB 1.399 33.204 31.823 -0.030 0.000 1.031 128 V HN 0.424 nan 8.190 nan 0.000 0.439 129 L N 6.197 127.393 121.223 -0.045 0.000 2.367 129 L HA 0.461 4.801 4.340 0.000 0.000 0.275 129 L C 0.200 177.000 176.870 -0.117 0.000 1.129 129 L CA 0.683 55.481 54.840 -0.069 0.000 0.839 129 L CB 0.846 42.871 42.059 -0.056 0.000 1.133 129 L HN 0.540 nan 8.230 nan 0.000 0.453 130 M N 7.878 127.398 119.600 -0.133 0.000 2.561 130 M HA 0.280 4.760 4.480 0.000 0.000 0.266 130 M C -1.872 174.283 176.300 -0.241 0.000 1.080 130 M CA -1.526 53.677 55.300 -0.161 0.000 0.993 130 M CB 0.833 33.375 32.600 -0.098 0.000 1.303 130 M HN 0.386 nan 8.290 nan 0.000 0.462 131 P HA -0.079 nan 4.420 nan 0.000 0.234 131 P C 0.762 177.787 177.300 -0.459 0.000 1.167 131 P CA 1.338 64.068 63.100 -0.616 0.000 0.763 131 P CB 0.241 31.045 31.700 -1.494 0.000 0.835 132 N N 0.169 118.673 118.700 -0.327 0.000 2.454 132 N HA -0.020 4.720 4.740 0.000 0.000 0.177 132 N C 0.158 175.743 175.510 0.125 0.000 1.049 132 N CA 0.012 52.996 53.050 -0.110 0.000 0.887 132 N CB 0.197 38.642 38.487 -0.069 0.000 1.095 132 N HN 0.054 nan 8.380 nan 0.000 0.446 133 N N -0.369 118.393 118.700 0.104 0.000 2.430 133 N HA 0.239 4.979 4.740 0.000 0.000 0.290 133 N C -2.726 172.764 175.510 -0.035 0.000 1.063 133 N CA -1.364 51.727 53.050 0.067 0.000 0.883 133 N CB 2.521 40.981 38.487 -0.045 0.000 1.465 133 N HN -0.093 nan 8.380 nan 0.000 0.493 134 P HA 0.055 nan 4.420 nan 0.000 0.241 134 P C 0.892 178.161 177.300 -0.052 0.000 1.191 134 P CA 0.340 63.416 63.100 -0.040 0.000 0.771 134 P CB 0.467 32.152 31.700 -0.024 0.000 0.929 135 R N 0.016 120.474 120.500 -0.071 0.000 2.316 135 R HA 0.185 4.525 4.340 0.000 0.000 0.202 135 R C 0.514 176.756 176.300 -0.096 0.000 1.029 135 R CA 0.093 56.141 56.100 -0.086 0.000 1.018 135 R CB -0.080 30.153 30.300 -0.111 0.000 0.888 135 R HN 0.099 nan 8.270 nan 0.000 0.471 136 A N -0.324 122.437 122.820 -0.097 0.000 2.320 136 A HA 0.731 5.051 4.320 0.000 0.000 0.334 136 A C -0.296 177.250 177.584 -0.062 0.000 1.147 136 A CA -0.007 51.977 52.037 -0.088 0.000 0.820 136 A CB 1.519 20.457 19.000 -0.102 0.000 1.218 136 A HN 0.321 nan 8.150 nan 0.000 0.482 137 G N -1.220 107.548 108.800 -0.052 0.000 2.321 137 G HA2 0.677 4.637 3.960 0.000 0.000 0.339 137 G HA3 0.677 4.637 3.960 0.000 0.000 0.339 137 G C -0.213 174.668 174.900 -0.030 0.000 1.518 137 G CA 0.288 45.364 45.100 -0.039 0.000 0.994 137 G HN 2.707 nan 8.290 nan 0.000 0.668 138 G N -2.017 106.769 108.800 -0.023 0.000 2.350 138 G HA2 0.653 4.613 3.960 0.000 0.000 0.282 138 G HA3 0.653 4.613 3.960 0.000 0.000 0.282 138 G C -0.205 174.687 174.900 -0.013 0.000 1.314 138 G CA 0.434 45.523 45.100 -0.018 0.000 0.915 138 G HN 2.391 nan 8.290 nan 0.000 0.499 139 I N 0.059 120.622 120.570 -0.011 0.000 2.440 139 I HA 0.837 5.007 4.170 0.000 0.000 0.294 139 I C 1.284 177.396 176.117 -0.008 0.000 0.995 139 I CA 0.142 61.438 61.300 -0.008 0.000 1.306 139 I CB 0.959 38.955 38.000 -0.008 0.000 1.407 139 I HN 1.865 nan 8.210 nan 0.000 0.501 140 S N 3.484 119.181 115.700 -0.004 0.000 2.561 140 S HA 0.262 4.732 4.470 0.000 0.000 0.294 140 S C 1.882 176.478 174.600 -0.006 0.000 1.294 140 S CA 0.751 58.948 58.200 -0.005 0.000 1.055 140 S CB 0.330 63.530 63.200 -0.000 0.000 0.819 140 S HN 1.763 nan 8.310 nan 0.000 0.503 141 R N 4.487 124.983 120.500 -0.007 0.000 2.152 141 R HA -0.041 4.299 4.340 0.000 0.000 0.232 141 R C 2.226 178.523 176.300 -0.005 0.000 1.117 141 R CA 2.145 58.241 56.100 -0.007 0.000 0.981 141 R CB -1.135 29.161 30.300 -0.008 0.000 0.870 141 R HN 0.895 nan 8.270 nan 0.000 0.451 142 R N -0.312 120.185 120.500 -0.004 0.000 2.115 142 R HA 0.172 4.512 4.340 0.000 0.000 0.226 142 R C 0.764 177.062 176.300 -0.002 0.000 1.100 142 R CA 0.564 56.662 56.100 -0.003 0.000 0.980 142 R CB -0.405 29.894 30.300 -0.002 0.000 0.875 142 R HN 0.425 nan 8.270 nan 0.000 0.445 143 I N 1.031 121.600 120.570 -0.002 0.000 2.892 143 I HA -0.077 4.093 4.170 0.000 0.000 0.287 143 I C 0.760 176.875 176.117 -0.003 0.000 1.205 143 I CA 0.695 61.994 61.300 -0.003 0.000 1.409 143 I CB 0.401 38.399 38.000 -0.004 0.000 1.367 143 I HN 0.193 nan 8.210 nan 0.000 0.597 144 E N 1.750 121.949 120.200 -0.003 0.000 2.524 144 E HA 0.378 4.728 4.350 0.000 0.000 0.219 144 E C 1.077 177.676 176.600 -0.001 0.000 0.776 144 E CA -0.180 56.219 56.400 -0.001 0.000 0.944 144 E CB 0.985 30.685 29.700 0.001 0.000 1.719 144 E HN 0.630 nan 8.360 nan 0.000 0.384 145 G N -0.397 108.403 108.800 0.001 0.000 2.480 145 G HA2 -0.345 3.615 3.960 0.000 0.000 0.216 145 G HA3 -0.345 3.615 3.960 0.000 0.000 0.216 145 G C 1.131 176.032 174.900 0.001 0.000 1.200 145 G CA 1.923 47.024 45.100 0.001 0.000 0.782 145 G HN 0.649 nan 8.290 nan 0.000 0.554 146 D N -0.087 120.314 120.400 0.002 0.000 2.259 146 D HA 0.042 4.682 4.640 0.000 0.000 0.216 146 D C 2.089 178.388 176.300 -0.003 0.000 0.961 146 D CA 1.045 55.046 54.000 0.002 0.000 0.878 146 D CB -0.475 40.329 40.800 0.007 0.000 1.009 146 D HN 0.200 nan 8.370 nan 0.000 0.490 147 D N -0.270 120.127 120.400 -0.004 0.000 2.149 147 D HA -0.063 4.577 4.640 0.000 0.000 0.198 147 D C 2.470 178.764 176.300 -0.010 0.000 0.990 147 D CA 2.073 56.068 54.000 -0.008 0.000 0.839 147 D CB -0.111 40.685 40.800 -0.008 0.000 0.948 147 D HN 0.423 nan 8.370 nan 0.000 0.460 148 R N -0.437 120.058 120.500 -0.008 0.000 2.240 148 R HA 0.149 4.489 4.340 0.000 0.000 0.203 148 R C 2.273 178.567 176.300 -0.010 0.000 1.011 148 R CA 1.732 57.827 56.100 -0.009 0.000 1.007 148 R CB -1.838 28.458 30.300 -0.007 0.000 0.911 148 R HN 0.415 nan 8.270 nan 0.000 0.468 149 T N 0.215 114.764 114.554 -0.008 0.000 2.622 149 T HA -0.072 4.278 4.350 0.000 0.000 0.266 149 T C 2.325 177.019 174.700 -0.010 0.000 1.047 149 T CA 3.100 65.196 62.100 -0.008 0.000 1.159 149 T CB -0.658 68.206 68.868 -0.005 0.000 0.863 149 T HN 0.614 nan 8.240 nan 0.000 0.422 150 E N 1.133 121.326 120.200 -0.012 0.000 2.130 150 E HA -0.038 4.312 4.350 0.000 0.000 0.196 150 E C 2.265 178.854 176.600 -0.018 0.000 0.998 150 E CA 1.452 57.843 56.400 -0.015 0.000 0.806 150 E CB -1.010 28.679 29.700 -0.019 0.000 0.738 150 E HN 0.736 nan 8.360 nan 0.000 0.459 151 L N -0.086 121.126 121.223 -0.019 0.000 1.955 151 L HA -0.177 4.163 4.340 0.000 0.000 0.213 151 L C 3.349 180.210 176.870 -0.015 0.000 1.072 151 L CA 2.622 57.450 54.840 -0.020 0.000 0.755 151 L CB -0.914 41.133 42.059 -0.019 0.000 0.888 151 L HN 0.504 nan 8.230 nan 0.000 0.432 152 K N 0.325 120.718 120.400 -0.012 0.000 2.189 152 K HA -0.281 4.039 4.320 0.000 0.000 0.207 152 K C 2.058 178.652 176.600 -0.010 0.000 1.046 152 K CA 2.358 58.639 56.287 -0.010 0.000 0.928 152 K CB -1.748 30.747 32.500 -0.009 0.000 0.720 152 K HN 0.606 nan 8.250 nan 0.000 0.458 153 E N 0.047 120.240 120.200 -0.011 0.000 2.016 153 E HA 0.282 4.632 4.350 0.000 0.000 0.190 153 E C 2.551 179.145 176.600 -0.011 0.000 0.985 153 E CA 1.545 57.939 56.400 -0.010 0.000 0.802 153 E CB -1.047 28.647 29.700 -0.010 0.000 0.762 153 E HN 0.948 nan 8.360 nan 0.000 0.448 154 A N 0.034 122.845 122.820 -0.015 0.000 2.019 154 A HA 0.107 4.427 4.320 0.000 0.000 0.219 154 A C 2.389 179.965 177.584 -0.013 0.000 1.164 154 A CA 1.696 53.723 52.037 -0.017 0.000 0.644 154 A CB -0.448 18.535 19.000 -0.028 0.000 0.805 154 A HN 0.527 nan 8.150 nan 0.000 0.449 155 L N -0.115 121.102 121.223 -0.011 0.000 1.988 155 L HA -0.019 4.321 4.340 0.000 0.000 0.207 155 L C 2.646 179.514 176.870 -0.004 0.000 1.071 155 L CA 2.349 57.185 54.840 -0.007 0.000 0.744 155 L CB -1.081 40.974 42.059 -0.008 0.000 0.893 155 L HN 0.307 nan 8.230 nan 0.000 0.433 156 A N -0.862 121.955 122.820 -0.006 0.000 2.032 156 A HA -0.228 4.092 4.320 0.000 0.000 0.221 156 A C 2.283 179.866 177.584 -0.002 0.000 1.165 156 A CA 2.021 54.055 52.037 -0.004 0.000 0.645 156 A CB -1.116 17.881 19.000 -0.005 0.000 0.807 156 A HN 0.714 nan 8.150 nan 0.000 0.453 157 S N -1.946 113.753 115.700 -0.002 0.000 2.593 157 S HA 0.471 4.941 4.470 0.000 0.000 0.217 157 S C 0.660 175.263 174.600 0.005 0.000 0.966 157 S CA 0.311 58.511 58.200 0.001 0.000 0.914 157 S CB -1.301 61.898 63.200 -0.001 0.000 0.776 157 S HN 1.033 nan 8.310 nan 0.000 0.523 158 L N 1.244 122.471 121.223 0.007 0.000 2.436 158 L HA 0.609 4.949 4.340 0.000 0.000 0.265 158 L C 0.443 177.321 176.870 0.014 0.000 1.168 158 L CA -0.605 54.243 54.840 0.014 0.000 0.815 158 L CB -0.444 41.625 42.059 0.017 0.000 1.109 158 L HN 0.452 nan 8.230 nan 0.000 0.462 159 E N 2.533 122.744 120.200 0.019 0.000 1.986 159 E HA 0.458 4.808 4.350 0.000 0.000 0.264 159 E C -1.187 175.426 176.600 0.021 0.000 1.023 159 E CA -0.346 56.064 56.400 0.018 0.000 0.834 159 E CB 1.294 31.006 29.700 0.020 0.000 1.111 159 E HN 0.547 nan 8.360 nan 0.000 0.417 160 L N 5.130 126.362 121.223 0.015 0.000 2.272 160 L HA 0.390 4.730 4.340 0.000 0.000 0.289 160 L C -2.277 174.601 176.870 0.013 0.000 1.032 160 L CA -2.107 52.741 54.840 0.013 0.000 0.810 160 L CB 0.415 42.476 42.059 0.003 0.000 1.205 160 L HN 0.223 nan 8.230 nan 0.000 0.422 161 P HA 0.118 nan 4.420 nan 0.000 0.263 161 P C 0.723 178.031 177.300 0.013 0.000 1.175 161 P CA 0.664 63.779 63.100 0.025 0.000 0.761 161 P CB 0.353 32.080 31.700 0.045 0.000 0.794 162 E N 2.505 122.714 120.200 0.014 0.000 2.097 162 E HA -0.157 4.193 4.350 0.000 0.000 0.196 162 E C 1.993 178.594 176.600 0.002 0.000 1.000 162 E CA 1.850 58.254 56.400 0.007 0.000 0.804 162 E CB -1.317 28.388 29.700 0.009 0.000 0.740 162 E HN 0.707 nan 8.360 nan 0.000 0.454 163 G N -0.135 108.669 108.800 0.007 0.000 3.181 163 G HA2 0.391 4.351 3.960 0.000 0.000 0.219 163 G HA3 0.391 4.351 3.960 0.000 0.000 0.219 163 G C 0.663 175.553 174.900 -0.016 0.000 1.182 163 G CA 0.447 45.549 45.100 0.003 0.000 0.791 163 G HN 0.564 nan 8.290 nan 0.000 0.537 164 M N -1.063 118.519 119.600 -0.030 0.000 2.593 164 M HA 0.748 5.228 4.480 0.000 0.000 0.290 164 M C -0.302 175.967 176.300 -0.052 0.000 1.244 164 M CA -0.995 54.267 55.300 -0.063 0.000 0.857 164 M CB 2.073 34.609 32.600 -0.107 0.000 1.738 164 M HN -0.089 nan 8.290 nan 0.000 0.461 165 G N 0.956 109.718 108.800 -0.063 0.000 2.569 165 G HA2 0.759 4.719 3.960 0.000 0.000 0.300 165 G HA3 0.759 4.719 3.960 0.000 0.000 0.300 165 G C -2.252 172.616 174.900 -0.054 0.000 1.269 165 G CA -0.676 44.393 45.100 -0.052 0.000 0.959 165 G HN 0.688 nan 8.290 nan 0.000 0.478 166 L N -0.266 120.933 121.223 -0.039 0.000 2.333 166 L HA 0.831 5.171 4.340 0.000 0.000 0.263 166 L C -1.032 175.822 176.870 -0.027 0.000 1.014 166 L CA -1.015 53.806 54.840 -0.031 0.000 0.820 166 L CB 1.993 44.043 42.059 -0.016 0.000 1.352 166 L HN 0.463 nan 8.230 nan 0.000 0.421 167 I N 3.296 123.853 120.570 -0.021 0.000 2.498 167 I HA 0.422 4.592 4.170 0.000 0.000 0.290 167 I C -0.796 175.321 176.117 -0.000 0.000 1.032 167 I CA -1.094 60.197 61.300 -0.015 0.000 1.073 167 I CB 2.166 40.154 38.000 -0.020 0.000 1.251 167 I HN 0.250 nan 8.210 nan 0.000 0.426 168 V N 6.235 126.151 119.914 0.004 0.000 2.488 168 V HA 0.309 4.429 4.120 0.000 0.000 0.277 168 V C 0.554 176.659 176.094 0.019 0.000 1.046 168 V CA -0.373 61.938 62.300 0.017 0.000 0.986 168 V CB 0.927 32.755 31.823 0.009 0.000 0.989 168 V HN 0.682 nan 8.190 nan 0.000 0.475 169 R N 2.201 122.725 120.500 0.039 0.000 2.541 169 R HA 0.315 4.655 4.340 0.000 0.000 0.263 169 R C 1.468 177.790 176.300 0.038 0.000 1.112 169 R CA -0.139 55.980 56.100 0.033 0.000 1.170 169 R CB 0.513 30.834 30.300 0.036 0.000 1.167 169 R HN 0.788 nan 8.270 nan 0.000 0.582 170 T N 0.581 115.151 114.554 0.026 0.000 2.788 170 T HA -0.156 4.194 4.350 0.000 0.000 0.268 170 T C 1.597 176.322 174.700 0.043 0.000 1.044 170 T CA 1.589 63.703 62.100 0.023 0.000 1.139 170 T CB -0.179 68.696 68.868 0.010 0.000 0.867 170 T HN 0.689 nan 8.240 nan 0.000 0.454 171 A N 1.076 123.940 122.820 0.073 0.000 2.178 171 A HA 0.182 4.502 4.320 0.000 0.000 0.218 171 A C 2.287 179.991 177.584 0.200 0.000 1.157 171 A CA 1.301 53.424 52.037 0.143 0.000 0.689 171 A CB -0.827 18.263 19.000 0.150 0.000 0.787 171 A HN 0.506 nan 8.150 nan 0.000 0.465 172 G N -1.146 107.731 108.800 0.128 0.000 3.026 172 G HA2 0.195 4.156 3.960 0.000 0.000 0.208 172 G HA3 0.195 4.156 3.960 0.000 0.000 0.208 172 G C 1.121 175.989 174.900 -0.052 0.000 1.169 172 G CA 0.684 45.791 45.100 0.012 0.000 0.788 172 G HN 0.252 nan 8.290 nan 0.000 0.533 173 V N 0.936 120.837 119.914 -0.021 0.000 2.307 173 V HA -0.016 4.104 4.120 0.000 0.000 0.245 173 V C 2.624 178.687 176.094 -0.052 0.000 1.045 173 V CA 2.226 64.510 62.300 -0.028 0.000 1.024 173 V CB -0.294 31.523 31.823 -0.010 0.000 0.651 173 V HN 0.411 nan 8.190 nan 0.000 0.449 174 G N -0.806 107.954 108.800 -0.066 0.000 3.393 174 G HA2 0.365 4.325 3.960 0.000 0.000 0.255 174 G HA3 0.365 4.325 3.960 0.000 0.000 0.255 174 G C 0.396 175.221 174.900 -0.125 0.000 1.097 174 G CA 0.562 45.617 45.100 -0.075 0.000 0.780 174 G HN 0.601 nan 8.290 nan 0.000 0.540 175 K N 0.497 120.770 120.400 -0.212 0.000 2.090 175 K HA 0.738 5.058 4.320 0.000 0.000 0.250 175 K C 0.725 177.210 176.600 -0.193 0.000 1.004 175 K CA -0.017 56.087 56.287 -0.304 0.000 0.919 175 K CB 0.589 32.690 32.500 -0.664 0.000 1.045 175 K HN 0.549 nan 8.250 nan 0.000 0.471 176 S N -0.728 114.874 115.700 -0.164 0.000 2.730 176 S HA 0.588 5.058 4.470 0.000 0.000 0.284 176 S C 1.524 176.075 174.600 -0.083 0.000 1.153 176 S CA -0.119 58.023 58.200 -0.096 0.000 0.995 176 S CB 1.425 64.587 63.200 -0.065 0.000 1.058 176 S HN 1.277 nan 8.310 nan 0.000 0.552 177 A N 0.738 123.528 122.820 -0.049 0.000 1.902 177 A HA -0.134 4.186 4.320 0.000 0.000 0.217 177 A C 2.140 179.715 177.584 -0.016 0.000 1.181 177 A CA 1.713 53.732 52.037 -0.030 0.000 0.623 177 A CB -1.277 17.712 19.000 -0.018 0.000 0.818 177 A HN 1.032 nan 8.150 nan 0.000 0.443 178 E N -0.174 120.019 120.200 -0.012 0.000 2.204 178 E HA 0.043 4.393 4.350 0.000 0.000 0.194 178 E C 1.841 178.452 176.600 0.018 0.000 0.989 178 E CA 1.020 57.425 56.400 0.008 0.000 0.824 178 E CB -0.318 29.388 29.700 0.010 0.000 0.756 178 E HN 0.456 nan 8.360 nan 0.000 0.477 179 A N 1.502 124.314 122.820 -0.013 0.000 1.930 179 A HA 0.036 4.356 4.320 0.000 0.000 0.215 179 A C 2.247 179.841 177.584 0.016 0.000 1.176 179 A CA 0.708 52.739 52.037 -0.010 0.000 0.632 179 A CB -0.494 18.444 19.000 -0.104 0.000 0.819 179 A HN 0.268 nan 8.150 nan 0.000 0.445 180 L N -0.841 120.363 121.223 -0.031 0.000 2.093 180 L HA -0.223 4.117 4.340 0.000 0.000 0.208 180 L C 3.383 180.296 176.870 0.072 0.000 1.085 180 L CA 1.489 56.342 54.840 0.021 0.000 0.755 180 L CB -0.968 41.082 42.059 -0.016 0.000 0.904 180 L HN 0.603 nan 8.230 nan 0.000 0.435 181 Q N -0.185 119.649 119.800 0.056 0.000 2.061 181 Q HA -0.316 4.024 4.340 0.000 0.000 0.204 181 Q C 2.240 178.305 176.000 0.109 0.000 0.984 181 Q CA 2.686 58.530 55.803 0.069 0.000 0.846 181 Q CB -2.044 26.724 28.738 0.050 0.000 0.902 181 Q HN 0.729 nan 8.270 nan 0.000 0.421 182 W N 0.832 122.211 121.300 0.132 0.000 2.392 182 W HA 0.006 4.666 4.660 0.000 0.000 0.279 182 W C 1.893 178.578 176.519 0.277 0.000 1.225 182 W CA 1.380 58.847 57.345 0.203 0.000 1.233 182 W CB -0.559 29.018 29.460 0.196 0.000 1.122 182 W HN 0.637 nan 8.180 nan 0.000 0.561 183 D N -0.073 120.463 120.400 0.225 0.000 2.085 183 D HA -0.033 4.607 4.640 0.000 0.000 0.199 183 D C 2.804 179.222 176.300 0.197 0.000 0.981 183 D CA 2.995 57.124 54.000 0.215 0.000 0.834 183 D CB -0.649 40.290 40.800 0.232 0.000 0.992 183 D HN 0.401 nan 8.370 nan 0.000 0.457 184 L N 0.676 121.986 121.223 0.146 0.000 2.089 184 L HA -0.193 4.147 4.340 0.000 0.000 0.213 184 L C 2.644 179.587 176.870 0.122 0.000 1.079 184 L CA 3.021 57.927 54.840 0.110 0.000 0.758 184 L CB -2.112 39.994 42.059 0.077 0.000 0.891 184 L HN 0.390 nan 8.230 nan 0.000 0.433 185 S N -2.123 113.660 115.700 0.137 0.000 2.345 185 S HA -0.190 4.280 4.470 0.000 0.000 0.220 185 S C 2.129 176.787 174.600 0.096 0.000 1.031 185 S CA 1.283 59.540 58.200 0.096 0.000 0.996 185 S CB -1.033 62.206 63.200 0.066 0.000 0.882 185 S HN 0.619 nan 8.310 nan 0.000 0.445 186 F N 2.730 122.729 119.950 0.081 0.000 2.202 186 F HA -0.005 4.522 4.527 0.000 0.000 0.301 186 F C 2.836 178.700 175.800 0.106 0.000 1.082 186 F CA 1.137 59.192 58.000 0.092 0.000 1.313 186 F CB -0.060 38.990 39.000 0.083 0.000 1.024 186 F HN 0.106 nan 8.300 nan 0.000 0.495 187 R N 0.099 120.751 120.500 0.254 0.000 2.066 187 R HA -0.082 4.258 4.340 0.000 0.000 0.232 187 R C 2.289 178.718 176.300 0.214 0.000 1.131 187 R CA 1.166 57.372 56.100 0.178 0.000 0.955 187 R CB -1.216 29.145 30.300 0.101 0.000 0.851 187 R HN 0.346 nan 8.270 nan 0.000 0.432 188 L N 1.289 122.617 121.223 0.176 0.000 2.056 188 L HA -0.167 4.173 4.340 0.000 0.000 0.207 188 L C 3.127 180.104 176.870 0.178 0.000 1.078 188 L CA 2.052 57.010 54.840 0.197 0.000 0.749 188 L CB -0.936 41.202 42.059 0.131 0.000 0.901 188 L HN 0.232 nan 8.230 nan 0.000 0.433 189 K N -0.129 120.328 120.400 0.095 0.000 2.044 189 K HA -0.301 4.019 4.320 0.000 0.000 0.210 189 K C 1.854 178.498 176.600 0.073 0.000 1.049 189 K CA 2.173 58.475 56.287 0.024 0.000 0.927 189 K CB -1.582 30.860 32.500 -0.098 0.000 0.713 189 K HN 0.539 nan 8.250 nan 0.000 0.443 190 H N -1.571 117.546 119.070 0.079 0.000 2.321 190 H HA -0.118 4.438 4.556 0.000 0.000 0.300 190 H C 2.085 177.480 175.328 0.113 0.000 1.087 190 H CA 2.331 58.433 56.048 0.090 0.000 1.319 190 H CB -0.208 29.613 29.762 0.099 0.000 1.379 190 H HN 0.686 nan 8.280 nan 0.000 0.501 191 W N 1.461 122.842 121.300 0.135 0.000 2.374 191 W HA -0.158 4.502 4.660 0.000 0.000 0.288 191 W C 1.193 177.714 176.519 0.003 0.000 1.218 191 W CA 1.209 58.597 57.345 0.071 0.000 1.245 191 W CB 0.155 29.652 29.460 0.061 0.000 1.126 191 W HN 0.327 nan 8.180 nan 0.000 0.545 192 E N 0.603 120.709 120.200 -0.157 0.000 2.106 192 E HA -0.138 4.212 4.350 0.000 0.000 0.192 192 E C 2.342 178.775 176.600 -0.278 0.000 0.984 192 E CA 1.430 57.663 56.400 -0.278 0.000 0.806 192 E CB -0.763 28.867 29.700 -0.116 0.000 0.750 192 E HN 0.348 nan 8.360 nan 0.000 0.458 193 A N 1.539 124.225 122.820 -0.224 0.000 1.929 193 A HA -0.071 4.249 4.320 0.000 0.000 0.216 193 A C 2.649 180.079 177.584 -0.257 0.000 1.176 193 A CA 1.741 53.643 52.037 -0.224 0.000 0.628 193 A CB -0.991 17.870 19.000 -0.231 0.000 0.816 193 A HN 0.231 nan 8.150 nan 0.000 0.444 194 I N 1.518 121.903 120.570 -0.308 0.000 2.099 194 I HA -0.227 3.943 4.170 0.000 0.000 0.239 194 I C 2.352 178.282 176.117 -0.311 0.000 1.066 194 I CA 2.600 63.754 61.300 -0.243 0.000 1.324 194 I CB -1.592 36.369 38.000 -0.065 0.000 1.037 194 I HN 0.664 nan 8.210 nan 0.000 0.401 195 K N 0.922 120.971 120.400 -0.585 0.000 2.555 195 K HA 0.076 4.396 4.320 0.000 0.000 0.193 195 K C 1.876 178.302 176.600 -0.290 0.000 1.032 195 K CA 1.346 57.318 56.287 -0.525 0.000 1.004 195 K CB -0.349 31.636 32.500 -0.858 0.000 0.804 195 K HN 0.593 nan 8.250 nan 0.000 0.496 196 K N 1.004 121.262 120.400 -0.238 0.000 2.313 196 K HA 0.321 4.641 4.320 0.000 0.000 0.197 196 K C 2.051 178.612 176.600 -0.065 0.000 1.061 196 K CA 0.548 56.752 56.287 -0.138 0.000 0.980 196 K CB -0.344 32.074 32.500 -0.137 0.000 0.888 196 K HN 0.293 nan 8.250 nan 0.000 0.502 197 A N 0.709 123.496 122.820 -0.054 0.000 2.216 197 A HA 0.426 4.746 4.320 0.000 0.000 0.214 197 A C 2.414 180.082 177.584 0.141 0.000 1.160 197 A CA 1.651 53.714 52.037 0.043 0.000 0.725 197 A CB -0.426 18.601 19.000 0.044 0.000 0.784 197 A HN 0.750 nan 8.150 nan 0.000 0.472 198 A N -0.848 121.994 122.820 0.036 0.000 1.963 198 A HA 0.113 4.433 4.320 0.000 0.000 0.207 198 A C 1.855 179.482 177.584 0.071 0.000 1.243 198 A CA 0.916 52.974 52.037 0.035 0.000 0.728 198 A CB -0.286 18.671 19.000 -0.073 0.000 0.895 198 A HN 0.469 nan 8.150 nan 0.000 0.467 199 E N 0.989 121.200 120.200 0.017 0.000 2.333 199 E HA -0.122 4.228 4.350 0.000 0.000 0.198 199 E C 1.054 177.679 176.600 0.042 0.000 1.007 199 E CA 1.265 57.676 56.400 0.019 0.000 0.845 199 E CB -0.005 29.684 29.700 -0.019 0.000 0.766 199 E HN 0.650 nan 8.360 nan 0.000 0.507 200 S N -0.429 115.308 115.700 0.062 0.000 2.583 200 S HA 0.304 4.774 4.470 0.000 0.000 0.239 200 S C 0.299 174.937 174.600 0.062 0.000 0.966 200 S CA -0.647 57.581 58.200 0.046 0.000 0.973 200 S CB 0.516 63.727 63.200 0.019 0.000 0.794 200 S HN 0.068 nan 8.310 nan 0.000 0.463 201 R N 0.351 120.932 120.500 0.135 0.000 2.692 201 R HA 0.513 4.853 4.340 0.000 0.000 0.269 201 R C -3.151 173.280 176.300 0.217 0.000 1.030 201 R CA -1.515 54.663 56.100 0.130 0.000 0.882 201 R CB 1.009 31.359 30.300 0.083 0.000 1.250 201 R HN 0.088 nan 8.270 nan 0.000 0.465 202 P HA 0.245 nan 4.420 nan 0.000 0.312 202 P C -1.019 176.460 177.300 0.298 0.000 1.307 202 P CA -0.353 62.846 63.100 0.166 0.000 0.738 202 P CB 0.277 32.028 31.700 0.084 0.000 1.422 203 A N 0.111 123.051 122.820 0.200 0.000 2.267 203 A HA 0.550 4.870 4.320 0.000 0.000 0.271 203 A C -2.130 175.630 177.584 0.294 0.000 1.131 203 A CA -0.756 51.402 52.037 0.202 0.000 0.818 203 A CB -1.283 17.781 19.000 0.107 0.000 1.118 203 A HN 0.416 nan 8.150 nan 0.000 0.501 204 P HA 0.763 nan 4.420 nan 0.000 0.292 204 P C -1.351 176.153 177.300 0.339 0.000 1.308 204 P CA -0.189 63.041 63.100 0.215 0.000 0.933 204 P CB 1.440 33.202 31.700 0.104 0.000 1.217 205 F N -1.186 118.875 119.950 0.186 0.000 2.769 205 F HA 0.462 4.989 4.527 0.000 0.000 0.313 205 F C -2.148 173.819 175.800 0.279 0.000 1.146 205 F CA -1.478 56.644 58.000 0.202 0.000 0.934 205 F CB 0.176 39.241 39.000 0.109 0.000 1.283 205 F HN 0.187 nan 8.300 nan 0.000 0.443 206 L N 2.921 124.397 121.223 0.422 0.000 2.371 206 L HA 0.560 4.900 4.340 0.000 0.000 0.272 206 L C -0.504 176.406 176.870 0.067 0.000 1.124 206 L CA 0.099 55.036 54.840 0.162 0.000 0.816 206 L CB 0.787 42.930 42.059 0.140 0.000 1.129 206 L HN 0.838 nan 8.230 nan 0.000 0.448 207 I N 1.657 122.170 120.570 -0.095 0.000 3.518 207 I HA 0.140 4.310 4.170 0.000 0.000 0.260 207 I C -0.298 175.861 176.117 0.070 0.000 1.148 207 I CA -0.233 61.069 61.300 0.002 0.000 1.440 207 I CB 0.185 38.170 38.000 -0.024 0.000 1.485 207 I HN 0.616 nan 8.210 nan 0.000 0.456 208 H N 1.916 120.944 119.070 -0.069 0.000 2.638 208 H HA 0.337 4.893 4.556 0.000 0.000 0.303 208 H C -0.311 174.985 175.328 -0.053 0.000 1.034 208 H CA -0.754 55.312 56.048 0.031 0.000 1.225 208 H CB 0.736 30.585 29.762 0.145 0.000 1.394 208 H HN -0.003 nan 8.280 nan 0.000 0.477 209 Q N 3.775 123.390 119.800 -0.308 0.000 2.244 209 Q HA 0.132 4.473 4.340 0.000 0.000 0.278 209 Q C 1.106 176.752 176.000 -0.590 0.000 1.093 209 Q CA 0.881 56.506 55.803 -0.295 0.000 0.916 209 Q CB 0.674 29.346 28.738 -0.108 0.000 1.159 209 Q HN 0.902 nan 8.270 nan 0.000 0.384 210 E N 2.618 122.623 120.200 -0.325 0.000 2.153 210 E HA -0.078 4.272 4.350 0.000 0.000 0.194 210 E C 0.728 177.259 176.600 -0.116 0.000 0.988 210 E CA 1.255 57.547 56.400 -0.179 0.000 0.811 210 E CB 0.145 29.849 29.700 0.007 0.000 0.746 210 E HN 0.507 nan 8.360 nan 0.000 0.466 211 S N 0.567 116.204 115.700 -0.106 0.000 2.777 211 S HA 0.211 4.681 4.470 0.000 0.000 0.140 211 S C -1.230 173.341 174.600 -0.048 0.000 1.233 211 S CA -0.300 57.867 58.200 -0.054 0.000 1.157 211 S CB -0.722 62.469 63.200 -0.015 0.000 1.600 211 S HN 0.607 nan 8.310 nan 0.000 0.432 212 N N 1.678 120.334 118.700 -0.074 0.000 2.489 212 N HA 0.315 5.055 4.740 0.000 0.000 0.284 212 N C 1.271 176.741 175.510 -0.066 0.000 1.158 212 N CA -0.595 52.420 53.050 -0.059 0.000 0.965 212 N CB 1.001 39.456 38.487 -0.053 0.000 1.195 212 N HN 0.110 nan 8.380 nan 0.000 0.506 213 V N 1.291 121.180 119.914 -0.042 0.000 2.407 213 V HA -0.197 3.923 4.120 0.000 0.000 0.248 213 V C 2.322 178.400 176.094 -0.026 0.000 1.055 213 V CA 1.292 63.576 62.300 -0.027 0.000 1.049 213 V CB -0.682 31.129 31.823 -0.020 0.000 0.662 213 V HN 0.634 nan 8.190 nan 0.000 0.455 214 I N -0.470 120.076 120.570 -0.041 0.000 2.315 214 I HA -0.191 3.979 4.170 0.000 0.000 0.248 214 I C 2.324 178.578 176.117 0.227 0.000 1.117 214 I CA 1.057 62.398 61.300 0.069 0.000 1.404 214 I CB -0.149 37.927 38.000 0.126 0.000 1.071 214 I HN 0.135 nan 8.210 nan 0.000 0.419 215 V N 0.708 120.599 119.914 -0.038 0.000 2.332 215 V HA -0.316 3.804 4.120 0.000 0.000 0.248 215 V C 2.543 178.716 176.094 0.132 0.000 1.055 215 V CA 1.870 64.204 62.300 0.056 0.000 1.038 215 V CB -0.805 30.983 31.823 -0.059 0.000 0.651 215 V HN 0.381 nan 8.190 nan 0.000 0.450 216 R N -0.105 120.432 120.500 0.061 0.000 2.062 216 R HA -0.094 4.246 4.340 0.000 0.000 0.231 216 R C 2.520 178.871 176.300 0.085 0.000 1.136 216 R CA 1.479 57.610 56.100 0.051 0.000 0.948 216 R CB -0.750 29.568 30.300 0.029 0.000 0.845 216 R HN 0.522 nan 8.270 nan 0.000 0.430 217 A N 0.835 123.696 122.820 0.068 0.000 1.917 217 A HA -0.191 4.129 4.320 0.000 0.000 0.219 217 A C 1.964 179.522 177.584 -0.042 0.000 1.182 217 A CA 1.528 53.586 52.037 0.034 0.000 0.633 217 A CB -0.689 18.147 19.000 -0.274 0.000 0.819 217 A HN 0.238 nan 8.150 nan 0.000 0.448 218 F N -0.783 119.199 119.950 0.053 0.000 2.206 218 F HA 0.005 4.532 4.527 0.000 0.000 0.298 218 F C 2.403 178.166 175.800 -0.062 0.000 1.090 218 F CA 1.399 59.411 58.000 0.021 0.000 1.323 218 F CB -0.319 38.721 39.000 0.067 0.000 1.028 218 F HN 0.167 nan 8.300 nan 0.000 0.492 219 R N 0.655 121.226 120.500 0.119 0.000 2.070 219 R HA -0.163 4.177 4.340 0.000 0.000 0.233 219 R C 1.334 177.522 176.300 -0.186 0.000 1.137 219 R CA 2.280 58.363 56.100 -0.029 0.000 0.945 219 R CB -0.323 29.968 30.300 -0.015 0.000 0.845 219 R HN 0.142 nan 8.270 nan 0.000 0.430 220 D N -1.491 118.777 120.400 -0.219 0.000 2.305 220 D HA -0.045 4.595 4.640 0.000 0.000 0.206 220 D C 0.447 176.341 176.300 -0.677 0.000 0.974 220 D CA 0.971 54.661 54.000 -0.516 0.000 0.871 220 D CB 0.272 40.669 40.800 -0.671 0.000 0.947 220 D HN 0.360 nan 8.370 nan 0.000 0.516 221 Y N -0.458 119.724 120.300 -0.197 0.000 2.563 221 Y HA 0.346 4.896 4.550 0.000 0.000 0.250 221 Y C 0.222 176.030 175.900 -0.154 0.000 1.126 221 Y CA -0.327 57.669 58.100 -0.172 0.000 1.231 221 Y CB 0.745 39.088 38.460 -0.195 0.000 1.288 221 Y HN -0.223 nan 8.280 nan 0.000 0.537 222 L N 1.918 123.084 121.223 -0.096 0.000 2.328 222 L HA 0.588 4.928 4.340 0.000 0.000 0.280 222 L C 0.576 177.354 176.870 -0.153 0.000 1.111 222 L CA -0.224 54.549 54.840 -0.112 0.000 0.909 222 L CB 0.069 42.044 42.059 -0.141 0.000 1.277 222 L HN 0.113 nan 8.230 nan 0.000 0.433 223 R N 1.171 121.673 120.500 0.003 0.000 2.598 223 R HA 0.275 4.615 4.340 0.000 0.000 0.279 223 R C 0.707 177.075 176.300 0.113 0.000 0.984 223 R CA -0.592 55.544 56.100 0.060 0.000 0.999 223 R CB 0.561 30.918 30.300 0.094 0.000 1.114 223 R HN 0.530 nan 8.270 nan 0.000 0.493 224 Q N 0.740 120.627 119.800 0.144 0.000 2.248 224 Q HA -0.185 4.155 4.340 0.000 0.000 0.208 224 Q C 1.297 177.365 176.000 0.114 0.000 0.984 224 Q CA 2.748 58.642 55.803 0.153 0.000 0.875 224 Q CB 0.009 28.830 28.738 0.139 0.000 0.910 224 Q HN 0.943 nan 8.270 nan 0.000 0.433 225 D N -1.087 119.370 120.400 0.095 0.000 2.348 225 D HA -0.115 4.526 4.640 0.000 0.000 0.216 225 D C 0.134 176.484 176.300 0.084 0.000 0.970 225 D CA 0.232 54.277 54.000 0.075 0.000 0.889 225 D CB -0.396 40.438 40.800 0.055 0.000 0.912 225 D HN 0.351 nan 8.370 nan 0.000 0.524 226 I N 1.116 121.747 120.570 0.101 0.000 2.505 226 I HA 0.184 4.354 4.170 0.000 0.000 0.287 226 I C 1.745 177.917 176.117 0.092 0.000 1.104 226 I CA -0.177 61.181 61.300 0.098 0.000 1.387 226 I CB 1.487 39.544 38.000 0.095 0.000 1.404 226 I HN 0.009 nan 8.210 nan 0.000 0.528 227 G N 5.867 114.714 108.800 0.078 0.000 2.408 227 G HA2 0.038 3.998 3.960 0.000 0.000 0.213 227 G HA3 0.038 3.998 3.960 0.000 0.000 0.213 227 G C 0.419 175.363 174.900 0.074 0.000 1.177 227 G CA 0.172 45.317 45.100 0.075 0.000 0.802 227 G HN 0.622 nan 8.290 nan 0.000 0.533 228 E N -0.984 119.251 120.200 0.059 0.000 2.343 228 E HA 0.580 4.930 4.350 0.000 0.000 0.270 228 E C -1.453 175.160 176.600 0.022 0.000 0.895 228 E CA -0.656 55.775 56.400 0.051 0.000 0.767 228 E CB 2.767 32.498 29.700 0.050 0.000 1.248 228 E HN 0.023 nan 8.360 nan 0.000 0.440 229 I N 2.931 123.524 120.570 0.038 0.000 2.420 229 I HA 0.247 4.417 4.170 0.000 0.000 0.282 229 I C -0.886 175.233 176.117 0.003 0.000 1.019 229 I CA -0.425 60.880 61.300 0.008 0.000 1.130 229 I CB 0.735 38.787 38.000 0.087 0.000 1.262 229 I HN 0.254 nan 8.210 nan 0.000 0.454 230 L N 7.402 128.581 121.223 -0.074 0.000 2.264 230 L HA 0.562 4.902 4.340 0.000 0.000 0.289 230 L C -0.406 176.417 176.870 -0.078 0.000 1.044 230 L CA -0.371 54.439 54.840 -0.051 0.000 0.807 230 L CB 1.198 43.199 42.059 -0.096 0.000 1.192 230 L HN 0.478 nan 8.230 nan 0.000 0.425 231 I N 2.751 123.330 120.570 0.015 0.000 2.406 231 I HA 0.167 4.337 4.170 0.000 0.000 0.290 231 I C -0.152 176.014 176.117 0.080 0.000 0.999 231 I CA -0.554 60.759 61.300 0.022 0.000 1.124 231 I CB 2.063 40.103 38.000 0.066 0.000 1.289 231 I HN 0.590 nan 8.210 nan 0.000 0.441 232 D N 3.376 123.816 120.400 0.068 0.000 2.434 232 D HA 0.046 4.686 4.640 0.000 0.000 0.232 232 D C -0.096 176.274 176.300 0.117 0.000 1.166 232 D CA 0.008 54.100 54.000 0.153 0.000 0.830 232 D CB -0.072 40.818 40.800 0.150 0.000 0.960 232 D HN 0.282 nan 8.370 nan 0.000 0.497 233 N N 0.300 119.054 118.700 0.090 0.000 2.549 233 N HA 0.231 4.971 4.740 0.000 0.000 0.290 233 N C -2.345 173.204 175.510 0.066 0.000 1.122 233 N CA -1.808 51.287 53.050 0.074 0.000 0.885 233 N CB 2.321 40.852 38.487 0.072 0.000 1.455 233 N HN -0.296 nan 8.380 nan 0.000 0.521 234 P HA -0.133 nan 4.420 nan 0.000 0.216 234 P C 1.291 178.617 177.300 0.043 0.000 1.153 234 P CA 2.202 65.328 63.100 0.043 0.000 0.858 234 P CB 0.347 32.064 31.700 0.029 0.000 0.789 235 K N -0.256 120.170 120.400 0.043 0.000 2.097 235 K HA -0.111 4.209 4.320 0.000 0.000 0.206 235 K C 2.139 178.774 176.600 0.057 0.000 1.049 235 K CA 2.049 58.362 56.287 0.042 0.000 0.933 235 K CB -1.784 30.740 32.500 0.040 0.000 0.717 235 K HN 0.025 nan 8.250 nan 0.000 0.442 236 V N 0.310 120.267 119.914 0.072 0.000 2.407 236 V HA -0.102 4.018 4.120 0.000 0.000 0.245 236 V C 2.431 178.595 176.094 0.116 0.000 1.041 236 V CA 1.292 63.652 62.300 0.099 0.000 1.040 236 V CB -0.241 31.641 31.823 0.099 0.000 0.671 236 V HN 0.515 nan 8.190 nan 0.000 0.455 237 L N 0.339 121.621 121.223 0.098 0.000 2.081 237 L HA -0.171 4.169 4.340 0.000 0.000 0.212 237 L C 2.432 179.350 176.870 0.081 0.000 1.080 237 L CA 1.999 56.901 54.840 0.102 0.000 0.754 237 L CB -0.686 41.422 42.059 0.081 0.000 0.893 237 L HN 0.275 nan 8.230 nan 0.000 0.433 238 E N -0.483 119.749 120.200 0.053 0.000 2.152 238 E HA -0.126 4.224 4.350 0.000 0.000 0.192 238 E C 2.311 178.908 176.600 -0.006 0.000 0.983 238 E CA 1.115 57.526 56.400 0.019 0.000 0.818 238 E CB -0.268 29.437 29.700 0.009 0.000 0.758 238 E HN 0.542 nan 8.360 nan 0.000 0.467 239 L N 0.459 121.694 121.223 0.020 0.000 2.079 239 L HA -0.171 4.169 4.340 0.000 0.000 0.210 239 L C 2.483 179.365 176.870 0.019 0.000 1.081 239 L CA 1.214 56.041 54.840 -0.021 0.000 0.752 239 L CB -0.518 41.608 42.059 0.111 0.000 0.896 239 L HN 0.055 nan 8.230 nan 0.000 0.433 240 A N -0.374 122.545 122.820 0.166 0.000 1.968 240 A HA -0.127 4.193 4.320 0.000 0.000 0.217 240 A C 2.350 179.898 177.584 -0.059 0.000 1.169 240 A CA 0.887 53.026 52.037 0.170 0.000 0.638 240 A CB -0.262 18.926 19.000 0.314 0.000 0.812 240 A HN 0.231 nan 8.150 nan 0.000 0.446 241 R N 0.014 120.496 120.500 -0.031 0.000 2.070 241 R HA -0.146 4.194 4.340 0.000 0.000 0.233 241 R C 2.193 178.432 176.300 -0.101 0.000 1.137 241 R CA 1.812 57.877 56.100 -0.058 0.000 0.945 241 R CB -1.094 29.189 30.300 -0.027 0.000 0.845 241 R HN 0.744 nan 8.270 nan 0.000 0.430 242 Q N -0.318 119.401 119.800 -0.134 0.000 2.112 242 Q HA -0.186 4.154 4.340 0.000 0.000 0.206 242 Q C 2.013 177.897 176.000 -0.194 0.000 0.987 242 Q CA 1.817 57.509 55.803 -0.184 0.000 0.858 242 Q CB -0.306 28.274 28.738 -0.265 0.000 0.905 242 Q HN 0.627 nan 8.270 nan 0.000 0.420 243 H N -0.515 118.486 119.070 -0.116 0.000 2.423 243 H HA -0.034 4.522 4.556 0.000 0.000 0.297 243 H C 1.835 177.009 175.328 -0.256 0.000 1.075 243 H CA 1.040 56.993 56.048 -0.158 0.000 1.342 243 H CB 0.181 29.836 29.762 -0.179 0.000 1.395 243 H HN 0.187 nan 8.280 nan 0.000 0.530 244 I N 0.086 120.508 120.570 -0.248 0.000 2.333 244 I HA -0.165 4.005 4.170 0.000 0.000 0.246 244 I C 2.620 178.701 176.117 -0.059 0.000 1.106 244 I CA 0.729 61.898 61.300 -0.218 0.000 1.411 244 I CB -0.184 37.676 38.000 -0.233 0.000 1.082 244 I HN 0.290 nan 8.210 nan 0.000 0.420 245 A N 0.890 123.670 122.820 -0.066 0.000 1.873 245 A HA -0.113 4.207 4.320 0.000 0.000 0.215 245 A C 2.535 180.083 177.584 -0.060 0.000 1.186 245 A CA 1.762 53.766 52.037 -0.054 0.000 0.616 245 A CB -0.886 18.078 19.000 -0.058 0.000 0.823 245 A HN 0.394 nan 8.150 nan 0.000 0.442 246 A N -0.295 122.494 122.820 -0.052 0.000 1.933 246 A HA 0.025 4.345 4.320 0.000 0.000 0.218 246 A C 1.789 179.310 177.584 -0.106 0.000 1.175 246 A CA 1.231 53.230 52.037 -0.064 0.000 0.628 246 A CB -0.613 18.388 19.000 0.002 0.000 0.814 246 A HN 0.461 nan 8.150 nan 0.000 0.444 247 L N -0.496 120.771 121.223 0.074 0.000 2.762 247 L HA 0.119 4.459 4.340 0.000 0.000 0.250 247 L C 1.761 178.753 176.870 0.202 0.000 1.160 247 L CA 0.427 55.452 54.840 0.309 0.000 0.951 247 L CB -0.771 41.486 42.059 0.331 0.000 1.148 247 L HN 0.620 nan 8.230 nan 0.000 0.424 248 G N -0.148 108.639 108.800 -0.021 0.000 2.284 248 G HA2 -0.401 3.559 3.960 0.000 0.000 0.261 248 G HA3 -0.401 3.559 3.960 0.000 0.000 0.261 248 G C 0.595 175.464 174.900 -0.051 0.000 0.997 248 G CA 0.416 45.490 45.100 -0.044 0.000 0.621 248 G HN 0.508 nan 8.290 nan 0.000 0.534 249 R N 0.929 121.414 120.500 -0.024 0.000 2.575 249 R HA 0.757 5.097 4.340 0.000 0.000 0.281 249 R C -0.722 175.560 176.300 -0.031 0.000 1.272 249 R CA -0.742 55.302 56.100 -0.094 0.000 1.417 249 R CB 0.042 30.235 30.300 -0.178 0.000 1.121 249 R HN 0.320 nan 8.270 nan 0.000 0.583 250 P HA -0.234 nan 4.420 nan 0.000 0.219 250 P C 0.196 177.492 177.300 -0.006 0.000 1.146 250 P CA 1.489 64.573 63.100 -0.027 0.000 0.808 250 P CB 0.396 32.075 31.700 -0.035 0.000 0.779 251 D N 0.144 120.540 120.400 -0.007 0.000 2.149 251 D HA -0.187 4.453 4.640 0.000 0.000 0.201 251 D C 2.110 178.439 176.300 0.049 0.000 0.972 251 D CA 0.961 54.968 54.000 0.012 0.000 0.835 251 D CB -1.864 38.936 40.800 0.000 0.000 0.966 251 D HN 0.249 nan 8.370 nan 0.000 0.476 252 F N 0.961 120.962 119.950 0.085 0.000 2.605 252 F HA 0.011 4.538 4.527 0.000 0.000 0.296 252 F C 2.737 178.600 175.800 0.105 0.000 1.146 252 F CA 1.209 59.289 58.000 0.133 0.000 1.478 252 F CB -1.049 38.087 39.000 0.227 0.000 1.107 252 F HN 0.208 nan 8.300 nan 0.000 0.600 253 S N -0.034 115.704 115.700 0.062 0.000 2.406 253 S HA -0.140 4.330 4.470 0.000 0.000 0.228 253 S C 2.467 177.097 174.600 0.049 0.000 1.020 253 S CA 1.674 59.900 58.200 0.043 0.000 0.965 253 S CB -0.726 62.483 63.200 0.015 0.000 0.798 253 S HN 0.850 nan 8.310 nan 0.000 0.488 254 S N 0.236 115.965 115.700 0.048 0.000 2.481 254 S HA 0.124 4.594 4.470 0.000 0.000 0.231 254 S C 1.451 176.086 174.600 0.058 0.000 0.996 254 S CA 0.478 58.705 58.200 0.046 0.000 0.942 254 S CB -0.217 63.006 63.200 0.038 0.000 0.768 254 S HN 0.463 nan 8.310 nan 0.000 0.520 255 K N 0.218 120.663 120.400 0.076 0.000 2.353 255 K HA 0.390 4.710 4.320 0.000 0.000 0.195 255 K C -0.175 176.482 176.600 0.095 0.000 1.031 255 K CA -0.104 56.234 56.287 0.085 0.000 1.079 255 K CB 0.246 32.803 32.500 0.095 0.000 0.857 255 K HN 0.399 nan 8.250 nan 0.000 0.535 256 I N 2.626 123.260 120.570 0.106 0.000 2.452 256 I HA 0.058 4.228 4.170 0.000 0.000 0.287 256 I C 0.207 176.375 176.117 0.085 0.000 1.079 256 I CA 0.131 61.499 61.300 0.114 0.000 1.387 256 I CB 0.706 38.791 38.000 0.141 0.000 1.404 256 I HN 0.008 nan 8.210 nan 0.000 0.522 257 K N 6.319 126.768 120.400 0.081 0.000 2.422 257 K HA 0.608 4.928 4.320 0.000 0.000 0.251 257 K C -1.034 175.615 176.600 0.082 0.000 0.933 257 K CA -0.836 55.495 56.287 0.074 0.000 0.798 257 K CB 1.814 34.360 32.500 0.076 0.000 1.238 257 K HN 0.497 nan 8.250 nan 0.000 0.428 258 L N 1.959 123.224 121.223 0.069 0.000 2.410 258 L HA 0.397 4.737 4.340 0.000 0.000 0.273 258 L C -0.141 176.785 176.870 0.094 0.000 1.152 258 L CA -0.225 54.658 54.840 0.073 0.000 0.855 258 L CB 0.182 42.264 42.059 0.039 0.000 1.129 258 L HN 0.698 nan 8.230 nan 0.000 0.463 259 Y N 3.308 123.608 120.300 0.001 0.000 2.336 259 Y HA 0.333 4.883 4.550 0.000 0.000 0.335 259 Y C 1.096 176.993 175.900 -0.005 0.000 1.046 259 Y CA 0.520 58.620 58.100 -0.001 0.000 1.198 259 Y CB 1.140 39.589 38.460 -0.017 0.000 1.182 259 Y HN 0.834 nan 8.280 nan 0.000 0.502 260 T N 0.841 114.956 114.554 -0.731 0.000 2.975 260 T HA 0.308 4.658 4.350 0.000 0.000 0.261 260 T C 0.913 175.246 174.700 -0.612 0.000 0.984 260 T CA 0.222 62.030 62.100 -0.487 0.000 0.911 260 T CB -0.378 68.332 68.868 -0.263 0.000 1.127 260 T HN 0.801 nan 8.240 nan 0.000 0.514 261 G N 0.772 108.876 108.800 -1.160 0.000 2.484 261 G HA2 0.385 4.345 3.960 0.000 0.000 0.235 261 G HA3 0.385 4.345 3.960 0.000 0.000 0.235 261 G C 0.959 175.729 174.900 -0.215 0.000 1.282 261 G CA 0.205 44.927 45.100 -0.630 0.000 0.857 261 G HN 0.473 nan 8.290 nan 0.000 0.571 262 E N 1.829 121.973 120.200 -0.093 0.000 2.072 262 E HA -0.022 4.328 4.350 0.000 0.000 0.191 262 E C 1.459 178.104 176.600 0.076 0.000 0.985 262 E CA 0.641 57.040 56.400 -0.002 0.000 0.801 262 E CB -0.331 29.360 29.700 -0.014 0.000 0.750 262 E HN 0.646 nan 8.360 nan 0.000 0.452 263 I N 2.911 123.534 120.570 0.088 0.000 2.581 263 I HA 0.087 4.257 4.170 0.000 0.000 0.285 263 I C -2.074 174.186 176.117 0.238 0.000 1.129 263 I CA -1.794 59.590 61.300 0.140 0.000 1.397 263 I CB 0.872 38.951 38.000 0.131 0.000 1.399 263 I HN 0.173 nan 8.210 nan 0.000 0.537 264 P HA -0.115 nan 4.420 nan 0.000 0.265 264 P C 0.730 178.055 177.300 0.041 0.000 1.187 264 P CA -0.209 62.995 63.100 0.174 0.000 0.766 264 P CB 0.870 32.659 31.700 0.149 0.000 0.820 265 L N 3.552 124.623 121.223 -0.253 0.000 2.010 265 L HA -0.248 4.092 4.340 0.000 0.000 0.219 265 L C 2.171 178.817 176.870 -0.372 0.000 1.077 265 L CA 2.179 56.557 54.840 -0.771 0.000 0.773 265 L CB -1.368 40.141 42.059 -0.917 0.000 0.892 265 L HN 0.249 nan 8.230 nan 0.000 0.436 266 F N -1.082 118.810 119.950 -0.096 0.000 2.325 266 F HA -0.096 4.431 4.527 0.000 0.000 0.299 266 F C 2.547 178.367 175.800 0.033 0.000 1.090 266 F CA 1.245 59.225 58.000 -0.032 0.000 1.392 266 F CB -0.768 38.206 39.000 -0.044 0.000 1.053 266 F HN 0.039 nan 8.300 nan 0.000 0.521 267 S N -1.702 114.122 115.700 0.208 0.000 2.406 267 S HA -0.190 4.280 4.470 0.000 0.000 0.228 267 S C 2.020 176.715 174.600 0.159 0.000 1.020 267 S CA 0.722 59.018 58.200 0.160 0.000 0.965 267 S CB -0.539 62.744 63.200 0.139 0.000 0.798 267 S HN 0.501 nan 8.310 nan 0.000 0.488 268 H N -0.842 118.268 119.070 0.066 0.000 2.457 268 H HA -0.023 4.533 4.556 0.000 0.000 0.294 268 H C 0.628 175.930 175.328 -0.044 0.000 1.064 268 H CA 1.108 57.177 56.048 0.034 0.000 1.330 268 H CB 0.064 29.877 29.762 0.086 0.000 1.395 268 H HN 0.410 nan 8.280 nan 0.000 0.541 269 Y N 1.058 121.275 120.300 -0.138 0.000 2.493 269 Y HA 0.084 4.634 4.550 0.000 0.000 0.275 269 Y C 0.637 176.498 175.900 -0.065 0.000 1.183 269 Y CA -0.107 57.899 58.100 -0.157 0.000 1.258 269 Y CB 0.416 38.791 38.460 -0.141 0.000 1.108 269 Y HN 0.188 nan 8.280 nan 0.000 0.521 270 Q N -0.573 119.270 119.800 0.073 0.000 2.481 270 Q HA -0.249 4.091 4.340 0.000 0.000 0.258 270 Q C 1.099 177.152 176.000 0.088 0.000 0.961 270 Q CA 1.503 57.341 55.803 0.059 0.000 1.121 270 Q CB -2.464 26.283 28.738 0.014 0.000 1.503 270 Q HN 0.807 nan 8.270 nan 0.000 0.544 271 I N -3.846 116.804 120.570 0.134 0.000 3.603 271 I HA 0.082 4.252 4.170 0.000 0.000 0.297 271 I C 1.791 177.967 176.117 0.098 0.000 1.269 271 I CA 0.700 62.075 61.300 0.126 0.000 1.361 271 I CB 0.004 38.103 38.000 0.165 0.000 1.063 271 I HN -0.121 nan 8.210 nan 0.000 0.448 272 E N 2.264 122.526 120.200 0.103 0.000 2.267 272 E HA -0.190 4.160 4.350 0.000 0.000 0.197 272 E C 2.207 178.830 176.600 0.038 0.000 0.998 272 E CA 1.804 58.236 56.400 0.053 0.000 0.830 272 E CB -0.091 29.646 29.700 0.062 0.000 0.751 272 E HN 0.751 nan 8.360 nan 0.000 0.491 273 S N -0.733 114.995 115.700 0.046 0.000 2.388 273 S HA -0.097 4.373 4.470 0.000 0.000 0.223 273 S C 1.943 176.572 174.600 0.047 0.000 1.034 273 S CA 0.498 58.722 58.200 0.041 0.000 0.963 273 S CB -0.329 62.893 63.200 0.036 0.000 0.827 273 S HN 0.261 nan 8.310 nan 0.000 0.481 274 Q N 0.970 120.797 119.800 0.045 0.000 2.124 274 Q HA 0.072 4.412 4.340 0.000 0.000 0.202 274 Q C 2.180 178.200 176.000 0.033 0.000 0.977 274 Q CA 1.457 57.283 55.803 0.038 0.000 0.850 274 Q CB -0.574 28.187 28.738 0.038 0.000 0.901 274 Q HN 0.594 nan 8.270 nan 0.000 0.429 275 I N 1.152 121.741 120.570 0.032 0.000 2.208 275 I HA -0.294 3.876 4.170 0.000 0.000 0.245 275 I C 2.719 178.917 176.117 0.134 0.000 1.097 275 I CA 1.656 62.974 61.300 0.029 0.000 1.363 275 I CB -0.594 37.400 38.000 -0.009 0.000 1.051 275 I HN 0.345 nan 8.210 nan 0.000 0.413 276 E N 0.623 120.920 120.200 0.161 0.000 2.268 276 E HA -0.196 4.154 4.350 0.000 0.000 0.195 276 E C 2.167 178.915 176.600 0.248 0.000 0.995 276 E CA 1.266 57.824 56.400 0.265 0.000 0.836 276 E CB -0.815 28.945 29.700 0.101 0.000 0.763 276 E HN 0.687 nan 8.360 nan 0.000 0.491 277 S N -0.168 115.601 115.700 0.116 0.000 2.423 277 S HA 0.213 4.683 4.470 0.000 0.000 0.231 277 S C 2.443 177.057 174.600 0.022 0.000 1.014 277 S CA 1.113 59.353 58.200 0.066 0.000 0.965 277 S CB -0.172 63.047 63.200 0.033 0.000 0.785 277 S HN 0.894 nan 8.310 nan 0.000 0.495 278 A N 0.155 122.944 122.820 -0.051 0.000 2.125 278 A HA 0.186 4.506 4.320 0.000 0.000 0.219 278 A C 1.597 178.982 177.584 -0.332 0.000 1.156 278 A CA 0.951 52.855 52.037 -0.223 0.000 0.671 278 A CB -0.805 17.984 19.000 -0.353 0.000 0.794 278 A HN 0.616 nan 8.150 nan 0.000 0.459 279 F N -0.618 119.315 119.950 -0.028 0.000 2.437 279 F HA 0.135 4.662 4.527 0.000 0.000 0.288 279 F C 1.321 177.107 175.800 -0.023 0.000 1.085 279 F CA 0.009 57.993 58.000 -0.027 0.000 1.430 279 F CB -0.331 38.651 39.000 -0.030 0.000 1.120 279 F HN 0.130 nan 8.300 nan 0.000 0.556 280 Q N 0.536 120.430 119.800 0.157 0.000 2.326 280 Q HA 0.081 4.421 4.340 0.000 0.000 0.314 280 Q C 1.653 177.678 176.000 0.042 0.000 1.091 280 Q CA 0.574 56.425 55.803 0.080 0.000 0.974 280 Q CB 0.564 29.335 28.738 0.055 0.000 1.220 280 Q HN 0.418 nan 8.270 nan 0.000 0.398 281 R N 2.922 123.440 120.500 0.030 0.000 2.140 281 R HA 0.030 4.370 4.340 0.000 0.000 0.213 281 R C 0.727 177.029 176.300 0.003 0.000 1.059 281 R CA 1.332 57.439 56.100 0.012 0.000 1.000 281 R CB -0.125 30.181 30.300 0.010 0.000 0.910 281 R HN 0.753 nan 8.270 nan 0.000 0.455 282 E N 0.123 120.327 120.200 0.008 0.000 2.179 282 E HA 0.533 4.883 4.350 0.000 0.000 0.275 282 E C -1.635 174.969 176.600 0.007 0.000 0.945 282 E CA -0.655 55.748 56.400 0.005 0.000 0.792 282 E CB 2.027 31.730 29.700 0.006 0.000 1.125 282 E HN 0.094 nan 8.360 nan 0.000 0.397 283 V N 5.201 125.118 119.914 0.004 0.000 2.483 283 V HA 0.362 4.482 4.120 0.000 0.000 0.297 283 V C -0.081 176.017 176.094 0.007 0.000 1.027 283 V CA -0.924 61.380 62.300 0.006 0.000 0.855 283 V CB 1.622 33.447 31.823 0.003 0.000 0.995 283 V HN 0.684 nan 8.190 nan 0.000 0.424 284 R N 3.999 124.504 120.500 0.009 0.000 2.442 284 R HA 0.429 4.769 4.340 0.000 0.000 0.291 284 R C -0.565 175.740 176.300 0.008 0.000 1.069 284 R CA -0.195 55.910 56.100 0.009 0.000 1.022 284 R CB 0.799 31.105 30.300 0.009 0.000 0.976 284 R HN 0.559 nan 8.270 nan 0.000 0.443 285 L N 5.250 126.478 121.223 0.008 0.000 2.399 285 L HA 0.200 4.540 4.340 0.000 0.000 0.266 285 L C -1.136 175.735 176.870 0.002 0.000 1.114 285 L CA -1.908 52.936 54.840 0.006 0.000 0.804 285 L CB 0.680 42.743 42.059 0.008 0.000 1.146 285 L HN 0.290 nan 8.230 nan 0.000 0.451 286 P HA -0.167 nan 4.420 nan 0.000 0.216 286 P C 1.194 178.490 177.300 -0.006 0.000 1.157 286 P CA 1.257 64.353 63.100 -0.005 0.000 0.880 286 P CB 0.231 31.924 31.700 -0.012 0.000 0.791 287 S N -2.303 113.391 115.700 -0.009 0.000 2.607 287 S HA 0.236 4.706 4.470 0.000 0.000 0.224 287 S C 1.562 176.161 174.600 -0.001 0.000 0.969 287 S CA 0.908 59.103 58.200 -0.008 0.000 0.927 287 S CB -0.632 62.559 63.200 -0.015 0.000 0.772 287 S HN 0.400 nan 8.310 nan 0.000 0.533 288 G N 0.556 109.357 108.800 0.002 0.000 2.278 288 G HA2 -0.156 3.804 3.960 0.000 0.000 0.210 288 G HA3 -0.156 3.804 3.960 0.000 0.000 0.210 288 G C 0.448 175.353 174.900 0.008 0.000 1.000 288 G CA -0.286 44.817 45.100 0.005 0.000 0.635 288 G HN 0.765 nan 8.290 nan 0.000 0.495 289 G N 0.153 108.959 108.800 0.010 0.000 2.631 289 G HA2 0.627 4.587 3.960 0.000 0.000 0.271 289 G HA3 0.627 4.587 3.960 0.000 0.000 0.271 289 G C 0.372 175.281 174.900 0.014 0.000 1.302 289 G CA 1.266 46.376 45.100 0.015 0.000 1.002 289 G HN 1.827 nan 8.290 nan 0.000 0.519 290 S N -1.881 113.829 115.700 0.017 0.000 2.607 290 S HA 0.669 5.139 4.470 0.000 0.000 0.273 290 S C -0.926 173.681 174.600 0.012 0.000 1.148 290 S CA -0.887 57.321 58.200 0.012 0.000 0.833 290 S CB 1.652 64.858 63.200 0.009 0.000 1.130 290 S HN 0.531 nan 8.310 nan 0.000 0.470 291 I N 1.376 121.949 120.570 0.004 0.000 2.493 291 I HA 0.538 4.708 4.170 0.000 0.000 0.298 291 I C -0.968 175.141 176.117 -0.013 0.000 0.998 291 I CA -1.176 60.120 61.300 -0.008 0.000 1.137 291 I CB 2.068 40.059 38.000 -0.015 0.000 1.310 291 I HN 0.446 nan 8.210 nan 0.000 0.445 292 V N 7.048 126.949 119.914 -0.021 0.000 2.417 292 V HA 0.416 4.537 4.120 0.000 0.000 0.291 292 V C -0.053 176.022 176.094 -0.032 0.000 1.024 292 V CA -0.416 61.872 62.300 -0.020 0.000 0.861 292 V CB 1.669 33.482 31.823 -0.016 0.000 0.985 292 V HN 0.451 nan 8.190 nan 0.000 0.436 293 I N 4.663 125.216 120.570 -0.028 0.000 2.371 293 I HA 0.383 4.553 4.170 0.000 0.000 0.282 293 I C -0.580 175.520 176.117 -0.028 0.000 1.031 293 I CA -0.255 61.024 61.300 -0.035 0.000 1.180 293 I CB 1.027 39.005 38.000 -0.037 0.000 1.336 293 I HN 0.525 nan 8.210 nan 0.000 0.467 294 D N 4.820 125.202 120.400 -0.031 0.000 2.168 294 D HA 0.333 4.973 4.640 0.000 0.000 0.246 294 D C -0.213 176.070 176.300 -0.028 0.000 1.050 294 D CA -0.129 53.856 54.000 -0.025 0.000 0.857 294 D CB 2.248 43.033 40.800 -0.025 0.000 1.169 294 D HN 0.443 nan 8.370 nan 0.000 0.453 295 S N 0.258 115.944 115.700 -0.023 0.000 2.475 295 S HA 0.721 5.192 4.470 0.000 0.000 0.298 295 S C 0.092 174.679 174.600 -0.022 0.000 1.119 295 S CA -0.646 57.540 58.200 -0.024 0.000 1.085 295 S CB 1.717 64.904 63.200 -0.021 0.000 1.028 295 S HN 0.468 nan 8.310 nan 0.000 0.489 296 T N -0.495 114.045 114.554 -0.024 0.000 2.910 296 T HA 0.513 4.863 4.350 0.000 0.000 0.287 296 T C 0.876 175.564 174.700 -0.021 0.000 1.050 296 T CA -0.536 61.550 62.100 -0.022 0.000 1.011 296 T CB 1.250 70.102 68.868 -0.026 0.000 1.195 296 T HN 0.593 nan 8.240 nan 0.000 0.540 297 E N 0.928 121.116 120.200 -0.019 0.000 2.048 297 E HA -0.193 4.157 4.350 0.000 0.000 0.202 297 E C 2.224 178.813 176.600 -0.018 0.000 1.021 297 E CA 2.388 58.778 56.400 -0.017 0.000 0.825 297 E CB -0.894 28.796 29.700 -0.016 0.000 0.756 297 E HN 0.780 nan 8.360 nan 0.000 0.454 298 A N -0.668 122.140 122.820 -0.020 0.000 1.929 298 A HA 0.230 4.550 4.320 0.000 0.000 0.216 298 A C 0.717 178.288 177.584 -0.022 0.000 1.176 298 A CA 1.434 53.459 52.037 -0.020 0.000 0.628 298 A CB -0.370 18.617 19.000 -0.022 0.000 0.816 298 A HN 0.355 nan 8.150 nan 0.000 0.444 299 L N -6.084 115.124 121.223 -0.025 0.000 2.963 299 L HA 0.657 4.997 4.340 0.000 0.000 0.273 299 L C -0.764 176.088 176.870 -0.031 0.000 1.078 299 L CA -0.661 54.163 54.840 -0.027 0.000 0.970 299 L CB 1.162 43.203 42.059 -0.030 0.000 1.564 299 L HN -0.257 nan 8.230 nan 0.000 0.381 300 T N 0.656 115.190 114.554 -0.035 0.000 2.794 300 T HA 0.862 5.212 4.350 0.000 0.000 0.280 300 T C -0.442 174.229 174.700 -0.048 0.000 0.987 300 T CA 0.014 62.091 62.100 -0.039 0.000 0.993 300 T CB 1.452 70.296 68.868 -0.040 0.000 0.939 300 T HN 0.929 nan 8.240 nan 0.000 0.449 301 A N 3.604 126.394 122.820 -0.050 0.000 2.342 301 A HA 0.836 5.156 4.320 0.000 0.000 0.323 301 A C -0.631 176.911 177.584 -0.070 0.000 1.125 301 A CA -0.739 51.261 52.037 -0.062 0.000 0.785 301 A CB 0.489 19.456 19.000 -0.055 0.000 1.221 301 A HN 0.856 nan 8.150 nan 0.000 0.463 302 I N 2.045 122.557 120.570 -0.097 0.000 2.410 302 I HA 0.300 4.470 4.170 0.000 0.000 0.286 302 I C -0.839 175.202 176.117 -0.127 0.000 1.009 302 I CA -0.450 60.784 61.300 -0.109 0.000 1.111 302 I CB 1.936 39.857 38.000 -0.133 0.000 1.262 302 I HN 0.681 nan 8.210 nan 0.000 0.443 303 D N 6.466 126.816 120.400 -0.084 0.000 2.268 303 D HA 0.679 5.319 4.640 0.000 0.000 0.249 303 D C -0.946 175.326 176.300 -0.048 0.000 1.008 303 D CA -0.236 53.724 54.000 -0.066 0.000 0.939 303 D CB 1.630 42.408 40.800 -0.035 0.000 1.170 303 D HN 0.332 nan 8.370 nan 0.000 0.468 304 I N 2.753 123.311 120.570 -0.021 0.000 2.468 304 I HA 0.311 4.481 4.170 0.000 0.000 0.285 304 I C -0.539 175.600 176.117 0.036 0.000 1.039 304 I CA -0.911 60.398 61.300 0.016 0.000 1.074 304 I CB 1.552 39.586 38.000 0.056 0.000 1.228 304 I HN 0.213 nan 8.210 nan 0.000 0.436 305 N N 3.862 122.580 118.700 0.029 0.000 2.443 305 N HA 0.511 5.251 4.740 0.000 0.000 0.293 305 N C -0.551 174.979 175.510 0.034 0.000 1.159 305 N CA -0.652 52.417 53.050 0.031 0.000 0.904 305 N CB 1.811 40.310 38.487 0.021 0.000 1.214 305 N HN 0.488 nan 8.380 nan 0.000 0.513 306 S N -0.394 115.326 115.700 0.034 0.000 2.669 306 S HA 0.492 4.962 4.470 0.000 0.000 0.270 306 S C 1.342 175.956 174.600 0.023 0.000 1.225 306 S CA -0.599 57.620 58.200 0.032 0.000 0.991 306 S CB 1.189 64.410 63.200 0.035 0.000 0.987 306 S HN 0.688 nan 8.310 nan 0.000 0.552 307 A N 1.217 124.049 122.820 0.019 0.000 1.835 307 A HA 0.083 4.403 4.320 0.000 0.000 0.215 307 A C 1.166 178.758 177.584 0.013 0.000 1.199 307 A CA 1.091 53.136 52.037 0.014 0.000 0.615 307 A CB -0.328 18.679 19.000 0.011 0.000 0.838 307 A HN 0.782 nan 8.150 nan 0.000 0.444 315 I N 2.581 123.178 120.570 0.045 0.000 2.202 315 I HA -0.112 4.058 4.170 0.000 0.000 0.242 315 I C 2.623 178.783 176.117 0.072 0.000 1.091 315 I CA 1.724 63.054 61.300 0.051 0.000 1.368 315 I CB -0.284 37.741 38.000 0.042 0.000 1.058 315 I HN 0.619 nan 8.210 nan 0.000 0.410 316 E N 0.937 121.185 120.200 0.080 0.000 2.077 316 E HA -0.291 4.059 4.350 0.000 0.000 0.193 316 E C 1.972 178.662 176.600 0.150 0.000 0.989 316 E CA 1.607 58.079 56.400 0.121 0.000 0.800 316 E CB -0.661 29.105 29.700 0.110 0.000 0.746 316 E HN 0.553 nan 8.360 nan 0.000 0.452 317 E N 0.339 120.612 120.200 0.121 0.000 2.072 317 E HA -0.094 4.256 4.350 0.000 0.000 0.191 317 E C 2.307 178.969 176.600 0.104 0.000 0.985 317 E CA 1.866 58.342 56.400 0.126 0.000 0.801 317 E CB -0.615 29.141 29.700 0.093 0.000 0.750 317 E HN 0.490 nan 8.360 nan 0.000 0.452 318 T N 0.559 115.158 114.554 0.075 0.000 2.652 318 T HA -0.172 4.178 4.350 0.000 0.000 0.267 318 T C 1.845 176.581 174.700 0.061 0.000 1.039 318 T CA 1.916 64.047 62.100 0.052 0.000 1.153 318 T CB -0.756 68.138 68.868 0.044 0.000 0.863 318 T HN 0.360 nan 8.240 nan 0.000 0.428 319 A N 1.430 124.304 122.820 0.089 0.000 1.873 319 A HA -0.141 4.179 4.320 0.000 0.000 0.218 319 A C 2.046 179.702 177.584 0.121 0.000 1.193 319 A CA 1.867 53.968 52.037 0.107 0.000 0.629 319 A CB -1.141 17.934 19.000 0.125 0.000 0.826 319 A HN 0.434 nan 8.150 nan 0.000 0.447 320 F N 1.472 121.371 119.950 -0.084 0.000 2.046 320 F HA -0.213 4.314 4.527 0.000 0.000 0.297 320 F C 2.210 177.918 175.800 -0.153 0.000 1.123 320 F CA 1.944 59.821 58.000 -0.205 0.000 1.199 320 F CB -0.739 37.978 39.000 -0.471 0.000 0.972 320 F HN 0.422 nan 8.300 nan 0.000 0.474 321 N N -0.672 117.907 118.700 -0.203 0.000 2.149 321 N HA -0.183 4.557 4.740 0.000 0.000 0.188 321 N C 1.584 176.993 175.510 -0.168 0.000 1.019 321 N CA 2.060 54.952 53.050 -0.263 0.000 0.857 321 N CB -0.137 38.274 38.487 -0.127 0.000 0.997 321 N HN 0.350 nan 8.380 nan 0.000 0.426 322 T N 1.170 115.681 114.554 -0.071 0.000 2.737 322 T HA -0.042 4.308 4.350 0.000 0.000 0.265 322 T C 1.606 176.303 174.700 -0.005 0.000 1.038 322 T CA 0.893 62.981 62.100 -0.020 0.000 1.144 322 T CB -0.296 68.587 68.868 0.025 0.000 0.866 322 T HN 0.288 nan 8.240 nan 0.000 0.434 323 N N 1.322 120.017 118.700 -0.009 0.000 2.166 323 N HA 0.027 4.768 4.740 0.000 0.000 0.186 323 N C 1.882 177.331 175.510 -0.101 0.000 1.019 323 N CA 0.819 53.876 53.050 0.012 0.000 0.856 323 N CB -0.524 37.910 38.487 -0.089 0.000 0.993 323 N HN 0.353 nan 8.380 nan 0.000 0.426 324 L N 1.220 122.297 121.223 -0.243 0.000 2.046 324 L HA -0.109 4.231 4.340 0.000 0.000 0.208 324 L C 2.101 178.892 176.870 -0.132 0.000 1.077 324 L CA 1.121 55.803 54.840 -0.264 0.000 0.747 324 L CB -0.354 41.435 42.059 -0.449 0.000 0.896 324 L HN 0.183 nan 8.230 nan 0.000 0.432 325 E N 0.135 120.273 120.200 -0.103 0.000 2.150 325 E HA -0.186 4.164 4.350 0.000 0.000 0.193 325 E C 2.282 178.885 176.600 0.004 0.000 0.985 325 E CA 1.024 57.395 56.400 -0.049 0.000 0.814 325 E CB -0.066 29.608 29.700 -0.044 0.000 0.752 325 E HN 0.502 nan 8.360 nan 0.000 0.466 326 A N 1.690 124.538 122.820 0.047 0.000 1.873 326 A HA -0.077 4.243 4.320 0.000 0.000 0.215 326 A C 2.452 180.120 177.584 0.140 0.000 1.186 326 A CA 1.537 53.641 52.037 0.111 0.000 0.616 326 A CB -0.657 18.464 19.000 0.201 0.000 0.823 326 A HN 0.281 nan 8.150 nan 0.000 0.442 327 A N 0.227 123.152 122.820 0.174 0.000 1.927 327 A HA -0.280 4.040 4.320 0.000 0.000 0.220 327 A C 1.787 179.416 177.584 0.076 0.000 1.185 327 A CA 2.192 54.325 52.037 0.159 0.000 0.639 327 A CB -0.705 18.330 19.000 0.059 0.000 0.820 327 A HN 0.505 nan 8.150 nan 0.000 0.451 328 D N -0.976 119.444 120.400 0.032 0.000 2.084 328 D HA -0.115 4.525 4.640 0.000 0.000 0.196 328 D C 1.989 178.304 176.300 0.025 0.000 0.985 328 D CA 1.656 55.666 54.000 0.017 0.000 0.826 328 D CB -0.362 40.435 40.800 -0.005 0.000 0.978 328 D HN 0.526 nan 8.370 nan 0.000 0.456 329 E N 0.766 120.982 120.200 0.026 0.000 2.072 329 E HA -0.082 4.268 4.350 0.000 0.000 0.191 329 E C 2.224 178.835 176.600 0.019 0.000 0.985 329 E CA 0.548 56.961 56.400 0.021 0.000 0.801 329 E CB -0.373 29.337 29.700 0.018 0.000 0.750 329 E HN 0.277 nan 8.360 nan 0.000 0.452 330 I N 0.475 121.062 120.570 0.027 0.000 2.118 330 I HA -0.359 3.812 4.170 0.000 0.000 0.241 330 I C 2.399 178.525 176.117 0.015 0.000 1.070 330 I CA 1.294 62.602 61.300 0.014 0.000 1.327 330 I CB -0.577 37.435 38.000 0.020 0.000 1.034 330 I HN 0.185 nan 8.210 nan 0.000 0.405 331 A N 0.747 123.585 122.820 0.030 0.000 1.873 331 A HA -0.300 4.020 4.320 0.000 0.000 0.218 331 A C 2.462 180.061 177.584 0.026 0.000 1.193 331 A CA 2.303 54.358 52.037 0.029 0.000 0.629 331 A CB -0.785 18.235 19.000 0.034 0.000 0.826 331 A HN 0.406 nan 8.150 nan 0.000 0.447 332 R N -1.277 119.242 120.500 0.030 0.000 2.115 332 R HA -0.107 4.234 4.340 0.000 0.000 0.230 332 R C 2.165 178.472 176.300 0.011 0.000 1.111 332 R CA 1.209 57.331 56.100 0.037 0.000 0.976 332 R CB -0.168 30.165 30.300 0.055 0.000 0.870 332 R HN 0.511 nan 8.270 nan 0.000 0.445 333 Q N 0.552 120.351 119.800 -0.002 0.000 2.167 333 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 333 Q C 2.186 178.164 176.000 -0.037 0.000 0.970 333 Q CA 1.015 56.803 55.803 -0.026 0.000 0.855 333 Q CB -0.057 28.665 28.738 -0.027 0.000 0.911 333 Q HN 0.426 nan 8.270 nan 0.000 0.438 334 L N -0.035 121.175 121.223 -0.022 0.000 2.127 334 L HA -0.199 4.141 4.340 0.000 0.000 0.211 334 L C 2.572 179.427 176.870 -0.026 0.000 1.089 334 L CA 1.195 56.020 54.840 -0.024 0.000 0.757 334 L CB -0.289 41.764 42.059 -0.010 0.000 0.899 334 L HN 0.167 nan 8.230 nan 0.000 0.434 335 R N -0.148 120.343 120.500 -0.015 0.000 2.052 335 R HA -0.017 4.323 4.340 0.000 0.000 0.224 335 R C 2.329 178.604 176.300 -0.042 0.000 1.149 335 R CA 0.893 56.986 56.100 -0.011 0.000 0.962 335 R CB -0.394 29.917 30.300 0.018 0.000 0.856 335 R HN 0.245 nan 8.270 nan 0.000 0.433 336 L N 0.488 121.677 121.223 -0.056 0.000 2.042 336 L HA -0.197 4.143 4.340 0.000 0.000 0.210 336 L C 2.453 179.234 176.870 -0.147 0.000 1.076 336 L CA 1.560 56.341 54.840 -0.098 0.000 0.749 336 L CB -0.349 41.653 42.059 -0.094 0.000 0.893 336 L HN 0.170 nan 8.230 nan 0.000 0.432 337 R N -0.729 119.687 120.500 -0.140 0.000 2.200 337 R HA -0.085 4.255 4.340 0.000 0.000 0.208 337 R C 0.487 176.710 176.300 -0.129 0.000 1.033 337 R CA 0.469 56.464 56.100 -0.174 0.000 1.000 337 R CB -0.105 30.107 30.300 -0.146 0.000 0.906 337 R HN 0.205 nan 8.270 nan 0.000 0.462 338 D N 0.701 121.049 120.400 -0.087 0.000 2.800 338 D HA -0.174 4.466 4.640 0.000 0.000 0.232 338 D C -0.869 175.399 176.300 -0.054 0.000 1.137 338 D CA 0.430 54.394 54.000 -0.061 0.000 0.718 338 D CB -0.942 39.820 40.800 -0.063 0.000 1.084 338 D HN 0.183 nan 8.370 nan 0.000 0.432 339 L N 0.286 121.476 121.223 -0.054 0.000 2.499 339 L HA 0.295 4.635 4.340 0.000 0.000 0.273 339 L C 1.660 178.510 176.870 -0.034 0.000 1.195 339 L CA 0.906 55.718 54.840 -0.046 0.000 0.882 339 L CB 0.742 42.773 42.059 -0.046 0.000 1.133 339 L HN 0.167 nan 8.230 nan 0.000 0.483 340 G N 1.259 110.041 108.800 -0.030 0.000 2.454 340 G HA2 0.628 4.588 3.960 0.000 0.000 0.329 340 G HA3 0.628 4.588 3.960 0.000 0.000 0.329 340 G C 0.066 174.953 174.900 -0.022 0.000 1.177 340 G CA 0.084 45.169 45.100 -0.024 0.000 0.951 340 G HN 0.974 nan 8.290 nan 0.000 0.485 341 G N -0.588 108.202 108.800 -0.018 0.000 2.525 341 G HA2 -0.182 3.778 3.960 0.000 0.000 0.248 341 G HA3 -0.182 3.778 3.960 0.000 0.000 0.248 341 G C 0.064 174.954 174.900 -0.018 0.000 1.238 341 G CA -0.107 44.984 45.100 -0.016 0.000 0.926 341 G HN 1.036 nan 8.290 nan 0.000 0.574 342 L N 0.629 121.841 121.223 -0.018 0.000 2.367 342 L HA 0.568 4.908 4.340 0.000 0.000 0.275 342 L C 0.403 177.257 176.870 -0.026 0.000 1.129 342 L CA -0.002 54.827 54.840 -0.019 0.000 0.839 342 L CB 0.533 42.582 42.059 -0.018 0.000 1.133 342 L HN 0.410 nan 8.230 nan 0.000 0.453 343 I N 3.796 124.350 120.570 -0.028 0.000 2.499 343 I HA 0.349 4.519 4.170 0.000 0.000 0.288 343 I C -0.753 175.337 176.117 -0.045 0.000 1.048 343 I CA -0.624 60.652 61.300 -0.039 0.000 1.062 343 I CB 2.364 40.340 38.000 -0.040 0.000 1.238 343 I HN 0.178 nan 8.210 nan 0.000 0.426 344 V N 7.193 127.072 119.914 -0.059 0.000 2.417 344 V HA 0.494 4.614 4.120 0.000 0.000 0.291 344 V C -0.093 175.931 176.094 -0.117 0.000 1.024 344 V CA -0.445 61.815 62.300 -0.068 0.000 0.861 344 V CB 2.013 33.803 31.823 -0.054 0.000 0.985 344 V HN 0.467 nan 8.190 nan 0.000 0.436 345 I N 3.518 123.986 120.570 -0.170 0.000 2.389 345 I HA 0.339 4.510 4.170 0.000 0.000 0.288 345 I C -0.580 175.336 176.117 -0.333 0.000 0.999 345 I CA -0.396 60.699 61.300 -0.341 0.000 1.129 345 I CB 1.813 39.448 38.000 -0.609 0.000 1.288 345 I HN 0.547 nan 8.210 nan 0.000 0.444 346 D N 7.132 127.379 120.400 -0.255 0.000 2.468 346 D HA 0.245 4.885 4.640 0.000 0.000 0.218 346 D C -0.485 175.741 176.300 -0.122 0.000 1.155 346 D CA -0.189 53.737 54.000 -0.123 0.000 0.924 346 D CB 0.208 40.979 40.800 -0.049 0.000 1.029 346 D HN 0.018 nan 8.370 nan 0.000 0.515 347 F N 2.501 122.479 119.950 0.046 0.000 2.450 347 F HA 0.241 4.768 4.527 0.000 0.000 0.339 347 F C 1.337 177.170 175.800 0.055 0.000 1.146 347 F CA -0.566 57.463 58.000 0.049 0.000 1.267 347 F CB 0.396 39.433 39.000 0.061 0.000 1.178 347 F HN 0.209 nan 8.300 nan 0.000 0.585 348 I N 1.829 122.568 120.570 0.282 0.000 2.752 348 I HA -0.109 4.061 4.170 0.000 0.000 0.289 348 I C 0.358 176.579 176.117 0.174 0.000 1.197 348 I CA 0.125 61.531 61.300 0.177 0.000 1.432 348 I CB 0.027 38.111 38.000 0.140 0.000 1.359 348 I HN 0.528 nan 8.210 nan 0.000 0.571 349 D N 6.934 127.414 120.400 0.134 0.000 2.525 349 D HA 0.107 4.747 4.640 0.000 0.000 0.235 349 D C -0.644 175.722 176.300 0.110 0.000 1.137 349 D CA 0.802 54.871 54.000 0.115 0.000 0.868 349 D CB 0.494 41.345 40.800 0.085 0.000 1.180 349 D HN 0.263 nan 8.370 nan 0.000 0.465 350 M N 2.346 122.008 119.600 0.104 0.000 2.263 350 M HA 0.179 4.659 4.480 0.000 0.000 0.295 350 M C 1.165 177.488 176.300 0.038 0.000 1.028 350 M CA -0.673 54.690 55.300 0.105 0.000 0.921 350 M CB 2.191 34.886 32.600 0.158 0.000 1.601 350 M HN 0.499 nan 8.290 nan 0.000 0.440 351 T N -0.850 113.705 114.554 0.002 0.000 2.812 351 T HA 0.129 4.479 4.350 0.000 0.000 0.264 351 T C -1.418 173.214 174.700 -0.115 0.000 1.042 351 T CA 0.426 62.497 62.100 -0.048 0.000 1.140 351 T CB -1.421 67.420 68.868 -0.044 0.000 0.870 351 T HN 0.384 nan 8.240 nan 0.000 0.445 352 P HA 0.456 nan 4.420 nan 0.000 0.280 352 P C 0.933 178.095 177.300 -0.229 0.000 1.244 352 P CA -0.473 62.437 63.100 -0.317 0.000 0.784 352 P CB 1.502 32.807 31.700 -0.658 0.000 0.913 353 V N 3.138 122.960 119.914 -0.152 0.000 2.332 353 V HA -0.252 3.868 4.120 0.000 0.000 0.248 353 V C 2.524 178.576 176.094 -0.069 0.000 1.055 353 V CA 1.984 64.233 62.300 -0.086 0.000 1.038 353 V CB -0.911 30.870 31.823 -0.070 0.000 0.651 353 V HN 0.649 nan 8.190 nan 0.000 0.450 354 R N -1.086 119.348 120.500 -0.110 0.000 2.120 354 R HA -0.190 4.150 4.340 0.000 0.000 0.234 354 R C 2.381 178.680 176.300 -0.002 0.000 1.123 354 R CA 1.512 57.576 56.100 -0.061 0.000 0.975 354 R CB -0.264 29.986 30.300 -0.083 0.000 0.866 354 R HN 0.577 nan 8.270 nan 0.000 0.446 355 H N 0.622 119.541 119.070 -0.253 0.000 2.352 355 H HA -0.127 4.429 4.556 0.000 0.000 0.299 355 H C 2.040 177.355 175.328 -0.022 0.000 1.097 355 H CA 1.777 57.620 56.048 -0.340 0.000 1.311 355 H CB -0.335 29.157 29.762 -0.449 0.000 1.377 355 H HN 0.388 nan 8.280 nan 0.000 0.504 356 Q N 0.039 119.896 119.800 0.095 0.000 2.061 356 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 356 Q C 2.399 178.436 176.000 0.061 0.000 0.984 356 Q CA 0.995 56.835 55.803 0.061 0.000 0.846 356 Q CB 0.082 28.852 28.738 0.053 0.000 0.902 356 Q HN 0.261 nan 8.270 nan 0.000 0.421 357 R N 0.305 120.845 120.500 0.066 0.000 2.081 357 R HA -0.070 4.270 4.340 0.000 0.000 0.235 357 R C 2.104 178.451 176.300 0.077 0.000 1.131 357 R CA 1.386 57.531 56.100 0.075 0.000 0.960 357 R CB -0.862 29.472 30.300 0.056 0.000 0.856 357 R HN 0.296 nan 8.270 nan 0.000 0.436 358 A N 0.489 123.381 122.820 0.119 0.000 1.929 358 A HA -0.052 4.268 4.320 0.000 0.000 0.216 358 A C 2.468 180.107 177.584 0.090 0.000 1.176 358 A CA 1.166 53.302 52.037 0.165 0.000 0.628 358 A CB -0.390 18.825 19.000 0.359 0.000 0.816 358 A HN 0.091 nan 8.150 nan 0.000 0.444 359 V N 0.073 120.020 119.914 0.054 0.000 2.358 359 V HA -0.241 3.879 4.120 0.000 0.000 0.246 359 V C 2.382 178.365 176.094 -0.184 0.000 1.047 359 V CA 2.150 64.341 62.300 -0.182 0.000 1.035 359 V CB -0.781 30.791 31.823 -0.418 0.000 0.658 359 V HN 0.614 nan 8.190 nan 0.000 0.452 360 E N 0.312 120.461 120.200 -0.084 0.000 2.023 360 E HA -0.236 4.115 4.350 0.000 0.000 0.196 360 E C 2.159 178.757 176.600 -0.005 0.000 1.003 360 E CA 1.512 57.904 56.400 -0.014 0.000 0.809 360 E CB -0.230 29.491 29.700 0.035 0.000 0.755 360 E HN 0.537 nan 8.360 nan 0.000 0.449 361 N N 0.645 119.348 118.700 0.005 0.000 2.223 361 N HA -0.172 4.568 4.740 0.000 0.000 0.185 361 N C 1.758 177.266 175.510 -0.003 0.000 1.016 361 N CA 0.841 53.896 53.050 0.007 0.000 0.863 361 N CB -0.237 38.263 38.487 0.021 0.000 0.983 361 N HN 0.134 nan 8.380 nan 0.000 0.429 362 R N 1.003 121.492 120.500 -0.017 0.000 2.109 362 R HA -0.126 4.214 4.340 0.000 0.000 0.227 362 R C 2.147 178.445 176.300 -0.003 0.000 1.132 362 R CA 1.338 57.423 56.100 -0.025 0.000 0.907 362 R CB -0.884 29.379 30.300 -0.060 0.000 0.825 362 R HN 0.070 nan 8.270 nan 0.000 0.432 363 L N 1.587 122.820 121.223 0.017 0.000 2.151 363 L HA -0.295 4.045 4.340 0.000 0.000 0.219 363 L C 2.306 179.196 176.870 0.032 0.000 1.083 363 L CA 1.936 56.810 54.840 0.057 0.000 0.782 363 L CB -0.470 41.666 42.059 0.128 0.000 0.891 363 L HN 0.291 nan 8.230 nan 0.000 0.439 364 R N -0.767 119.742 120.500 0.015 0.000 2.070 364 R HA -0.148 4.192 4.340 0.000 0.000 0.233 364 R C 2.278 178.578 176.300 0.001 0.000 1.137 364 R CA 1.794 57.895 56.100 0.003 0.000 0.945 364 R CB -0.760 29.537 30.300 -0.006 0.000 0.845 364 R HN 0.648 nan 8.270 nan 0.000 0.430 365 E N 0.880 121.079 120.200 -0.002 0.000 2.150 365 E HA -0.030 4.320 4.350 0.000 0.000 0.193 365 E C 1.853 178.451 176.600 -0.003 0.000 0.985 365 E CA 1.152 57.548 56.400 -0.006 0.000 0.814 365 E CB -0.448 29.246 29.700 -0.011 0.000 0.752 365 E HN 0.500 nan 8.360 nan 0.000 0.466 366 A N 0.622 123.444 122.820 0.004 0.000 2.015 366 A HA 0.126 4.446 4.320 0.000 0.000 0.219 366 A C 2.505 180.101 177.584 0.019 0.000 1.163 366 A CA 1.929 53.972 52.037 0.010 0.000 0.646 366 A CB -0.329 18.681 19.000 0.016 0.000 0.806 366 A HN 1.077 nan 8.150 nan 0.000 0.448 367 V N -4.455 115.470 119.914 0.019 0.000 3.621 367 V HA 0.360 4.480 4.120 0.000 0.000 0.285 367 V C 2.152 178.257 176.094 0.018 0.000 1.346 367 V CA 0.900 63.213 62.300 0.022 0.000 1.104 367 V CB -1.215 30.620 31.823 0.021 0.000 0.913 367 V HN 0.465 nan 8.190 nan 0.000 0.432 368 R N 1.819 122.324 120.500 0.009 0.000 2.159 368 R HA -0.155 4.185 4.340 0.000 0.000 0.237 368 R C 2.016 178.319 176.300 0.005 0.000 1.131 368 R CA 2.133 58.231 56.100 -0.003 0.000 0.982 368 R CB -1.098 29.192 30.300 -0.016 0.000 0.868 368 R HN 0.950 nan 8.270 nan 0.000 0.453 369 Q N -0.391 119.426 119.800 0.028 0.000 2.384 369 Q HA 0.119 4.459 4.340 0.000 0.000 0.207 369 Q C 0.209 176.263 176.000 0.090 0.000 0.904 369 Q CA -0.126 55.713 55.803 0.060 0.000 0.933 369 Q CB 0.210 28.987 28.738 0.066 0.000 1.077 369 Q HN 0.409 nan 8.270 nan 0.000 0.522 370 D N 1.263 121.703 120.400 0.068 0.000 2.455 370 D HA 0.006 4.646 4.640 0.000 0.000 0.241 370 D C 0.457 176.793 176.300 0.061 0.000 1.138 370 D CA 0.164 54.199 54.000 0.059 0.000 0.877 370 D CB 0.881 41.704 40.800 0.039 0.000 1.187 370 D HN 0.170 nan 8.370 nan 0.000 0.451 371 R N 2.040 122.561 120.500 0.035 0.000 2.153 371 R HA 0.087 4.427 4.340 0.000 0.000 0.218 371 R C 0.683 176.992 176.300 0.014 0.000 1.072 371 R CA 0.286 56.399 56.100 0.020 0.000 0.990 371 R CB 0.011 30.256 30.300 -0.092 0.000 0.889 371 R HN 0.447 nan 8.270 nan 0.000 0.452 372 A N 1.385 124.208 122.820 0.005 0.000 2.425 372 A HA 0.399 4.719 4.320 0.000 0.000 0.242 372 A C 0.290 177.879 177.584 0.009 0.000 1.077 372 A CA -0.058 51.980 52.037 0.000 0.000 0.781 372 A CB 0.058 19.055 19.000 -0.004 0.000 1.020 372 A HN 0.466 nan 8.150 nan 0.000 0.494 373 R N 1.052 121.555 120.500 0.004 0.000 2.351 373 R HA 0.515 4.855 4.340 0.000 0.000 0.318 373 R C -0.502 175.799 176.300 0.001 0.000 1.055 373 R CA 0.372 56.475 56.100 0.004 0.000 0.968 373 R CB -0.716 29.585 30.300 0.001 0.000 0.974 373 R HN 0.661 nan 8.270 nan 0.000 0.439 374 I N 2.215 122.786 120.570 0.002 0.000 2.465 374 I HA 0.305 4.475 4.170 0.000 0.000 0.291 374 I C -0.120 175.995 176.117 -0.004 0.000 1.014 374 I CA -0.804 60.495 61.300 -0.001 0.000 1.093 374 I CB 2.422 40.424 38.000 0.003 0.000 1.267 374 I HN 0.671 nan 8.210 nan 0.000 0.431 375 Q N 6.191 125.987 119.800 -0.006 0.000 2.353 375 Q HA 0.693 5.033 4.340 0.000 0.000 0.268 375 Q C -1.281 174.711 176.000 -0.014 0.000 1.045 375 Q CA -0.688 55.108 55.803 -0.012 0.000 0.811 375 Q CB 3.427 32.160 28.738 -0.009 0.000 1.305 375 Q HN 0.518 nan 8.270 nan 0.000 0.447 376 I N 1.648 122.201 120.570 -0.028 0.000 2.478 376 I HA 0.247 4.417 4.170 0.000 0.000 0.287 376 I C 0.024 176.089 176.117 -0.086 0.000 1.042 376 I CA -0.396 60.884 61.300 -0.033 0.000 1.067 376 I CB 2.035 40.024 38.000 -0.019 0.000 1.233 376 I HN 0.656 nan 8.210 nan 0.000 0.431 377 S N 4.919 120.581 115.700 -0.064 0.000 2.694 377 S HA 0.509 4.979 4.470 0.000 0.000 0.278 377 S C -0.002 174.518 174.600 -0.133 0.000 1.152 377 S CA -0.660 57.477 58.200 -0.106 0.000 1.010 377 S CB 0.845 64.052 63.200 0.011 0.000 1.104 377 S HN 0.493 nan 8.310 nan 0.000 0.547 378 H N -0.319 118.789 119.070 0.063 0.000 2.546 378 H HA 0.348 4.904 4.556 0.000 0.000 0.365 378 H C 0.009 175.394 175.328 0.095 0.000 1.220 378 H CA -0.384 55.706 56.048 0.071 0.000 1.386 378 H CB 0.431 30.224 29.762 0.050 0.000 1.510 378 H HN 0.512 nan 8.280 nan 0.000 0.591 379 I N 2.360 123.075 120.570 0.241 0.000 2.581 379 I HA -0.096 4.074 4.170 0.000 0.000 0.285 379 I C 1.187 177.406 176.117 0.169 0.000 1.129 379 I CA 0.025 61.449 61.300 0.206 0.000 1.397 379 I CB 0.129 38.245 38.000 0.194 0.000 1.399 379 I HN 0.499 nan 8.210 nan 0.000 0.537 380 S N 6.660 122.461 115.700 0.169 0.000 2.596 380 S HA 0.116 4.586 4.470 0.000 0.000 0.260 380 S C 1.312 175.976 174.600 0.107 0.000 1.336 380 S CA -0.669 57.624 58.200 0.155 0.000 0.993 380 S CB 0.767 64.100 63.200 0.223 0.000 0.923 380 S HN 0.819 nan 8.310 nan 0.000 0.567 381 R N -0.555 119.955 120.500 0.017 0.000 2.237 381 R HA -0.014 4.326 4.340 0.000 0.000 0.219 381 R C 0.942 177.123 176.300 -0.198 0.000 1.080 381 R CA 1.287 57.310 56.100 -0.128 0.000 0.995 381 R CB -0.742 29.413 30.300 -0.242 0.000 0.875 381 R HN 0.603 nan 8.270 nan 0.000 0.462 382 F N 1.036 121.008 119.950 0.037 0.000 2.710 382 F HA 0.283 4.810 4.527 0.000 0.000 0.298 382 F C 1.547 177.376 175.800 0.047 0.000 1.137 382 F CA 0.932 58.953 58.000 0.035 0.000 1.444 382 F CB 0.359 39.375 39.000 0.028 0.000 1.111 382 F HN 0.343 nan 8.300 nan 0.000 0.580 383 G N 1.069 109.992 108.800 0.206 0.000 2.165 383 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 383 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 383 G C -0.272 174.742 174.900 0.190 0.000 1.035 383 G CA -0.380 44.829 45.100 0.182 0.000 0.744 383 G HN 0.249 nan 8.290 nan 0.000 0.501 384 L N -0.215 121.120 121.223 0.186 0.000 2.322 384 L HA 0.715 5.055 4.340 0.000 0.000 0.281 384 L C -0.023 176.926 176.870 0.132 0.000 1.014 384 L CA -1.277 53.638 54.840 0.124 0.000 0.815 384 L CB 1.847 43.959 42.059 0.089 0.000 1.247 384 L HN 0.110 nan 8.230 nan 0.000 0.421 385 L N 3.626 124.904 121.223 0.092 0.000 2.277 385 L HA 0.341 4.681 4.340 0.000 0.000 0.284 385 L C -0.055 176.836 176.870 0.035 0.000 1.028 385 L CA 0.090 54.996 54.840 0.110 0.000 0.835 385 L CB 0.813 42.999 42.059 0.212 0.000 1.215 385 L HN 0.484 nan 8.230 nan 0.000 0.425 386 E N 6.464 126.690 120.200 0.044 0.000 2.316 386 E HA 0.474 4.824 4.350 0.000 0.000 0.275 386 E C -0.414 176.193 176.600 0.013 0.000 1.029 386 E CA -0.039 56.371 56.400 0.018 0.000 0.871 386 E CB 1.099 30.814 29.700 0.025 0.000 1.022 386 E HN 0.722 nan 8.360 nan 0.000 0.418 387 M N -0.199 119.400 119.600 -0.002 0.000 2.644 387 M HA 0.568 5.048 4.480 0.000 0.000 0.273 387 M C -1.145 175.150 176.300 -0.009 0.000 1.253 387 M CA -0.828 54.470 55.300 -0.003 0.000 0.852 387 M CB 2.292 34.893 32.600 0.002 0.000 1.708 387 M HN 0.383 nan 8.290 nan 0.000 0.471 388 S N 0.519 116.214 115.700 -0.008 0.000 2.627 388 S HA 0.868 5.338 4.470 0.000 0.000 0.283 388 S C -1.191 173.404 174.600 -0.009 0.000 1.127 388 S CA -0.908 57.286 58.200 -0.010 0.000 0.863 388 S CB 2.546 65.741 63.200 -0.008 0.000 1.121 388 S HN 1.061 nan 8.310 nan 0.000 0.479 389 R N 0.467 120.961 120.500 -0.010 0.000 2.510 389 R HA 0.566 4.906 4.340 0.000 0.000 0.287 389 R C -0.576 175.717 176.300 -0.011 0.000 1.084 389 R CA -0.109 55.986 56.100 -0.009 0.000 0.934 389 R CB 1.314 31.608 30.300 -0.011 0.000 1.201 389 R HN 0.989 nan 8.270 nan 0.000 0.431 390 Q N 1.185 120.980 119.800 -0.009 0.000 2.330 390 Q HA 0.362 4.702 4.340 0.000 0.000 0.279 390 Q C -0.010 175.983 176.000 -0.013 0.000 1.024 390 Q CA 0.640 56.437 55.803 -0.010 0.000 0.900 390 Q CB 0.042 28.775 28.738 -0.008 0.000 1.221 390 Q HN 0.815 nan 8.270 nan 0.000 0.396 391 R N 0.920 121.411 120.500 -0.014 0.000 2.298 391 R HA 0.646 4.986 4.340 0.000 0.000 0.310 391 R C 1.215 177.505 176.300 -0.016 0.000 1.068 391 R CA 0.313 56.403 56.100 -0.016 0.000 0.957 391 R CB -0.360 29.930 30.300 -0.016 0.000 1.003 391 R HN 1.828 nan 8.270 nan 0.000 0.454 392 L N 0.010 121.222 121.223 -0.018 0.000 2.416 392 L HA 0.459 4.799 4.340 0.000 0.000 0.216 392 L C 1.144 178.005 176.870 -0.016 0.000 1.098 392 L CA 1.700 56.529 54.840 -0.018 0.000 0.840 392 L CB -1.291 40.757 42.059 -0.018 0.000 0.981 392 L HN 1.507 nan 8.230 nan 0.000 0.462 403 V N -0.114 119.791 119.914 -0.016 0.000 3.141 403 V HA 0.649 4.769 4.120 0.000 0.000 0.312 403 V C 0.660 176.740 176.094 -0.023 0.000 1.157 403 V CA -0.359 61.930 62.300 -0.019 0.000 1.041 403 V CB 1.525 33.335 31.823 -0.022 0.000 1.071 403 V HN 1.111 nan 8.190 nan 0.000 0.441 413 V N 3.538 123.443 119.914 -0.015 0.000 2.487 413 V HA 0.542 4.662 4.120 0.000 0.000 0.298 413 V C 0.589 176.673 176.094 -0.017 0.000 1.028 413 V CA -1.078 61.212 62.300 -0.016 0.000 0.860 413 V CB 1.784 33.598 31.823 -0.015 0.000 0.991 413 V HN 0.932 nan 8.190 nan 0.000 0.427 414 R N 2.797 123.288 120.500 -0.016 0.000 2.537 414 R HA 0.043 4.383 4.340 0.000 0.000 0.281 414 R C -0.232 176.051 176.300 -0.028 0.000 0.988 414 R CA -0.296 55.794 56.100 -0.016 0.000 1.077 414 R CB 0.110 30.407 30.300 -0.006 0.000 0.932 414 R HN 0.623 nan 8.270 nan 0.000 0.409 415 D N 1.852 122.228 120.400 -0.039 0.000 2.601 415 D HA -0.107 4.533 4.640 0.000 0.000 0.229 415 D C 1.105 177.348 176.300 -0.096 0.000 1.140 415 D CA 0.596 54.556 54.000 -0.067 0.000 0.862 415 D CB 0.427 41.181 40.800 -0.077 0.000 1.192 415 D HN 0.485 nan 8.370 nan 0.000 0.480 416 N N 1.480 120.103 118.700 -0.129 0.000 2.021 416 N HA -0.249 4.491 4.740 0.000 0.000 0.198 416 N C 1.218 176.523 175.510 -0.341 0.000 1.041 416 N CA 1.359 54.294 53.050 -0.191 0.000 0.862 416 N CB 0.046 38.409 38.487 -0.206 0.000 1.048 416 N HN 0.450 nan 8.380 nan 0.000 0.427 417 E N 0.563 120.470 120.200 -0.488 0.000 2.038 417 E HA -0.191 4.159 4.350 0.000 0.000 0.195 417 E C 2.314 178.778 176.600 -0.226 0.000 1.000 417 E CA 1.729 57.764 56.400 -0.608 0.000 0.803 417 E CB -0.329 29.132 29.700 -0.397 0.000 0.750 417 E HN 0.403 nan 8.360 nan 0.000 0.448 418 S N 0.676 116.298 115.700 -0.129 0.000 2.370 418 S HA -0.166 4.304 4.470 0.000 0.000 0.226 418 S C 2.021 176.604 174.600 -0.029 0.000 1.033 418 S CA 1.118 59.287 58.200 -0.052 0.000 1.011 418 S CB -0.443 62.736 63.200 -0.036 0.000 0.852 418 S HN 0.209 nan 8.310 nan 0.000 0.457 419 L N 1.883 123.083 121.223 -0.038 0.000 2.093 419 L HA 0.088 4.428 4.340 0.000 0.000 0.208 419 L C 2.413 179.287 176.870 0.007 0.000 1.085 419 L CA 1.631 56.480 54.840 0.015 0.000 0.755 419 L CB -0.975 41.104 42.059 0.033 0.000 0.904 419 L HN 0.303 nan 8.230 nan 0.000 0.435 420 S N -0.382 115.298 115.700 -0.033 0.000 2.356 420 S HA -0.125 4.345 4.470 0.000 0.000 0.223 420 S C 1.899 176.526 174.600 0.046 0.000 1.032 420 S CA 1.664 59.880 58.200 0.027 0.000 1.005 420 S CB -0.438 62.828 63.200 0.109 0.000 0.867 420 S HN 0.453 nan 8.310 nan 0.000 0.449 421 L N 1.310 122.566 121.223 0.055 0.000 2.131 421 L HA -0.096 4.244 4.340 0.000 0.000 0.210 421 L C 2.738 179.614 176.870 0.010 0.000 1.092 421 L CA 1.163 56.032 54.840 0.048 0.000 0.759 421 L CB -0.694 41.398 42.059 0.055 0.000 0.903 421 L HN 0.377 nan 8.230 nan 0.000 0.435 422 S N 0.800 116.502 115.700 0.003 0.000 2.359 422 S HA -0.222 4.248 4.470 0.000 0.000 0.223 422 S C 1.985 176.550 174.600 -0.059 0.000 1.039 422 S CA 1.540 59.739 58.200 -0.002 0.000 1.042 422 S CB -0.304 62.919 63.200 0.038 0.000 0.915 422 S HN 0.333 nan 8.310 nan 0.000 0.439 423 I N 0.936 121.428 120.570 -0.130 0.000 2.179 423 I HA -0.128 4.042 4.170 0.000 0.000 0.242 423 I C 2.485 178.504 176.117 -0.163 0.000 1.088 423 I CA 1.050 62.178 61.300 -0.286 0.000 1.357 423 I CB -0.457 37.310 38.000 -0.388 0.000 1.051 423 I HN 0.338 nan 8.210 nan 0.000 0.409 424 L N 1.079 122.253 121.223 -0.083 0.000 2.013 424 L HA -0.224 4.116 4.340 0.000 0.000 0.212 424 L C 2.612 179.457 176.870 -0.042 0.000 1.073 424 L CA 1.899 56.711 54.840 -0.046 0.000 0.753 424 L CB -0.589 41.466 42.059 -0.007 0.000 0.890 424 L HN 0.088 nan 8.230 nan 0.000 0.432 425 R N -1.183 119.297 120.500 -0.034 0.000 2.115 425 R HA -0.119 4.221 4.340 0.000 0.000 0.230 425 R C 2.131 178.411 176.300 -0.033 0.000 1.111 425 R CA 1.363 57.449 56.100 -0.024 0.000 0.976 425 R CB -0.484 29.809 30.300 -0.012 0.000 0.870 425 R HN 0.337 nan 8.270 nan 0.000 0.445 426 L N 0.942 122.132 121.223 -0.056 0.000 2.109 426 L HA -0.057 4.283 4.340 0.000 0.000 0.207 426 L C 1.852 178.686 176.870 -0.060 0.000 1.086 426 L CA 1.465 56.269 54.840 -0.059 0.000 0.760 426 L CB -0.098 41.904 42.059 -0.096 0.000 0.910 426 L HN 0.059 nan 8.230 nan 0.000 0.437 427 I N -0.460 120.065 120.570 -0.075 0.000 2.163 427 I HA -0.284 3.886 4.170 0.000 0.000 0.240 427 I C 2.477 178.573 176.117 -0.035 0.000 1.081 427 I CA 1.574 62.840 61.300 -0.057 0.000 1.353 427 I CB -0.439 37.525 38.000 -0.060 0.000 1.054 427 I HN 0.342 nan 8.210 nan 0.000 0.407 428 E N 1.420 121.602 120.200 -0.030 0.000 2.070 428 E HA -0.289 4.061 4.350 0.000 0.000 0.197 428 E C 2.072 178.663 176.600 -0.015 0.000 1.004 428 E CA 1.717 58.105 56.400 -0.020 0.000 0.805 428 E CB -0.052 29.638 29.700 -0.017 0.000 0.744 428 E HN 0.416 nan 8.360 nan 0.000 0.451 429 E N -0.286 119.905 120.200 -0.015 0.000 2.118 429 E HA -0.207 4.143 4.350 0.000 0.000 0.195 429 E C 2.028 178.623 176.600 -0.008 0.000 0.992 429 E CA 1.139 57.533 56.400 -0.009 0.000 0.804 429 E CB 0.017 29.713 29.700 -0.007 0.000 0.741 429 E HN 0.336 nan 8.360 nan 0.000 0.458 430 E N -0.013 120.180 120.200 -0.011 0.000 2.152 430 E HA -0.096 4.254 4.350 0.000 0.000 0.192 430 E C 1.855 178.451 176.600 -0.008 0.000 0.983 430 E CA 0.700 57.095 56.400 -0.008 0.000 0.818 430 E CB -0.040 29.654 29.700 -0.009 0.000 0.758 430 E HN 0.196 nan 8.360 nan 0.000 0.467 431 A N 0.734 123.547 122.820 -0.011 0.000 2.119 431 A HA -0.011 4.309 4.320 0.000 0.000 0.217 431 A C 2.177 179.756 177.584 -0.008 0.000 1.153 431 A CA 0.511 52.542 52.037 -0.010 0.000 0.692 431 A CB -0.335 18.657 19.000 -0.012 0.000 0.799 431 A HN 0.134 nan 8.150 nan 0.000 0.458 432 L N -0.783 120.436 121.223 -0.007 0.000 2.249 432 L HA -0.021 4.319 4.340 0.000 0.000 0.207 432 L C 0.821 177.689 176.870 -0.003 0.000 1.090 432 L CA 0.099 54.936 54.840 -0.005 0.000 0.802 432 L CB -0.254 41.802 42.059 -0.004 0.000 0.947 432 L HN 0.036 nan 8.230 nan 0.000 0.453 433 K N 1.673 122.071 120.400 -0.003 0.000 2.484 433 K HA 0.186 4.506 4.320 0.000 0.000 0.280 433 K C 0.469 177.067 176.600 -0.002 0.000 1.013 433 K CA 0.382 56.669 56.287 -0.001 0.000 1.029 433 K CB -0.045 32.455 32.500 -0.000 0.000 0.902 433 K HN 0.403 nan 8.250 nan 0.000 0.481 434 E N 1.536 121.735 120.200 -0.001 0.000 2.436 434 E HA 0.032 4.382 4.350 0.000 0.000 0.262 434 E C 0.676 177.275 176.600 -0.002 0.000 1.063 434 E CA 0.274 56.673 56.400 -0.002 0.000 0.944 434 E CB -0.320 29.380 29.700 -0.001 0.000 0.950 434 E HN 0.746 nan 8.360 nan 0.000 0.444 435 N N -0.376 118.323 118.700 -0.002 0.000 2.741 435 N HA -0.155 4.585 4.740 0.000 0.000 0.251 435 N C 0.149 175.657 175.510 -0.003 0.000 1.112 435 N CA 1.368 54.417 53.050 -0.002 0.000 0.750 435 N CB -1.505 36.981 38.487 -0.002 0.000 1.119 435 N HN 0.705 nan 8.380 nan 0.000 0.561 442 I N 3.754 124.366 120.570 0.070 0.000 2.310 442 I HA 0.456 4.626 4.170 0.000 0.000 0.287 442 I C 0.084 176.275 176.117 0.124 0.000 1.073 442 I CA -0.809 60.555 61.300 0.107 0.000 1.216 442 I CB 1.079 39.168 38.000 0.149 0.000 1.415 442 I HN 0.545 nan 8.210 nan 0.000 0.480 443 V N 4.077 124.048 119.914 0.095 0.000 2.864 443 V HA 0.692 4.812 4.120 0.000 0.000 0.314 443 V C -2.732 173.425 176.094 0.105 0.000 1.073 443 V CA -2.864 59.498 62.300 0.103 0.000 0.956 443 V CB 1.552 33.409 31.823 0.057 0.000 1.023 443 V HN 0.303 nan 8.190 nan 0.000 0.435 444 P HA 0.109 nan 4.420 nan 0.000 0.267 444 P C 1.200 178.544 177.300 0.074 0.000 1.201 444 P CA 0.141 63.297 63.100 0.092 0.000 0.775 444 P CB 0.572 32.324 31.700 0.086 0.000 0.854 445 V N 4.434 124.386 119.914 0.064 0.000 2.231 445 V HA -0.203 3.917 4.120 0.000 0.000 0.250 445 V C -0.474 175.655 176.094 0.059 0.000 1.058 445 V CA 2.708 65.042 62.300 0.056 0.000 1.022 445 V CB -2.297 29.553 31.823 0.044 0.000 0.640 445 V HN 0.747 nan 8.190 nan 0.000 0.445 446 P HA -0.038 nan 4.420 nan 0.000 0.229 446 P C 1.726 179.079 177.300 0.088 0.000 1.160 446 P CA 1.235 64.374 63.100 0.065 0.000 0.777 446 P CB -0.007 31.720 31.700 0.044 0.000 0.814 447 I N 0.236 120.851 120.570 0.075 0.000 2.252 447 I HA -0.179 3.991 4.170 0.000 0.000 0.245 447 I C 2.554 178.737 176.117 0.110 0.000 1.102 447 I CA 1.368 62.721 61.300 0.088 0.000 1.385 447 I CB -0.798 37.243 38.000 0.068 0.000 1.064 447 I HN -0.085 nan 8.210 nan 0.000 0.414 448 A N -0.290 122.579 122.820 0.082 0.000 1.930 448 A HA -0.215 4.105 4.320 0.000 0.000 0.217 448 A C 2.483 180.108 177.584 0.069 0.000 1.175 448 A CA 2.097 54.174 52.037 0.067 0.000 0.627 448 A CB -0.716 18.318 19.000 0.058 0.000 0.815 448 A HN 0.378 nan 8.150 nan 0.000 0.443 449 S N -2.002 113.746 115.700 0.081 0.000 2.356 449 S HA -0.192 4.278 4.470 0.000 0.000 0.223 449 S C 1.893 176.545 174.600 0.088 0.000 1.032 449 S CA 1.627 59.871 58.200 0.073 0.000 1.005 449 S CB -0.521 62.724 63.200 0.076 0.000 0.867 449 S HN 0.640 nan 8.310 nan 0.000 0.449 450 Y N 1.810 122.114 120.300 0.006 0.000 2.145 450 Y HA -0.019 4.531 4.550 0.000 0.000 0.286 450 Y C 1.982 177.881 175.900 -0.002 0.000 1.145 450 Y CA 1.727 59.829 58.100 0.003 0.000 1.148 450 Y CB -0.323 38.139 38.460 0.004 0.000 0.981 450 Y HN 0.238 nan 8.280 nan 0.000 0.507 451 L N -0.615 120.675 121.223 0.111 0.000 2.056 451 L HA -0.211 4.129 4.340 0.000 0.000 0.207 451 L C 1.892 178.741 176.870 -0.036 0.000 1.078 451 L CA 1.139 55.995 54.840 0.027 0.000 0.749 451 L CB -0.456 41.633 42.059 0.050 0.000 0.901 451 L HN 0.241 nan 8.230 nan 0.000 0.433 452 L N -0.830 120.381 121.223 -0.019 0.000 2.592 452 L HA 0.077 4.417 4.340 0.000 0.000 0.227 452 L C 1.412 178.255 176.870 -0.045 0.000 1.127 452 L CA -0.020 54.805 54.840 -0.025 0.000 0.884 452 L CB -0.241 41.818 42.059 -0.001 0.000 1.065 452 L HN 0.345 nan 8.230 nan 0.000 0.457 453 N N -0.577 118.073 118.700 -0.083 0.000 3.326 453 N HA -0.002 4.738 4.740 0.000 0.000 0.234 453 N C 1.185 176.592 175.510 -0.170 0.000 1.050 453 N CA 0.094 53.084 53.050 -0.099 0.000 1.141 453 N CB 0.217 38.660 38.487 -0.075 0.000 1.551 453 N HN 0.000 nan 8.380 nan 0.000 0.630 454 E N 1.356 121.373 120.200 -0.304 0.000 2.219 454 E HA -0.109 4.241 4.350 0.000 0.000 0.198 454 E C 1.405 177.782 176.600 -0.371 0.000 0.998 454 E CA 1.629 57.761 56.400 -0.447 0.000 0.818 454 E CB -0.052 29.064 29.700 -0.974 0.000 0.741 454 E HN 0.397 nan 8.360 nan 0.000 0.477 455 K N 0.381 120.598 120.400 -0.303 0.000 2.506 455 K HA 0.261 4.581 4.320 0.000 0.000 0.204 455 K C 1.323 177.867 176.600 -0.095 0.000 1.045 455 K CA 0.125 56.312 56.287 -0.167 0.000 1.074 455 K CB -0.164 32.266 32.500 -0.117 0.000 0.842 455 K HN -0.003 nan 8.250 nan 0.000 0.514 456 R N 0.611 121.056 120.500 -0.092 0.000 2.103 456 R HA -0.145 4.195 4.340 0.000 0.000 0.242 456 R C 1.876 178.149 176.300 -0.044 0.000 1.142 456 R CA 2.285 58.351 56.100 -0.057 0.000 0.960 456 R CB -0.295 29.974 30.300 -0.051 0.000 0.858 456 R HN 0.442 nan 8.270 nan 0.000 0.439 457 S N 0.322 115.994 115.700 -0.048 0.000 2.359 457 S HA -0.221 4.249 4.470 0.000 0.000 0.223 457 S C 1.993 176.575 174.600 -0.029 0.000 1.039 457 S CA 1.511 59.690 58.200 -0.035 0.000 1.042 457 S CB -0.345 62.833 63.200 -0.036 0.000 0.915 457 S HN 0.601 nan 8.310 nan 0.000 0.439 458 A N 0.951 123.752 122.820 -0.033 0.000 1.930 458 A HA -0.006 4.314 4.320 0.000 0.000 0.217 458 A C 2.355 179.926 177.584 -0.022 0.000 1.175 458 A CA 1.402 53.425 52.037 -0.024 0.000 0.627 458 A CB -0.826 18.161 19.000 -0.022 0.000 0.815 458 A HN 0.345 nan 8.150 nan 0.000 0.443 459 V N 1.074 120.972 119.914 -0.026 0.000 2.295 459 V HA -0.279 3.841 4.120 0.000 0.000 0.246 459 V C 2.346 178.429 176.094 -0.019 0.000 1.049 459 V CA 2.112 64.399 62.300 -0.022 0.000 1.024 459 V CB -1.029 30.779 31.823 -0.023 0.000 0.648 459 V HN 0.541 nan 8.190 nan 0.000 0.447 460 N N 0.767 119.455 118.700 -0.020 0.000 2.043 460 N HA -0.177 4.563 4.740 0.000 0.000 0.193 460 N C 1.965 177.466 175.510 -0.015 0.000 1.037 460 N CA 1.901 54.941 53.050 -0.017 0.000 0.851 460 N CB -0.650 37.827 38.487 -0.017 0.000 1.027 460 N HN 0.486 nan 8.380 nan 0.000 0.422 461 A N 1.152 123.962 122.820 -0.015 0.000 1.986 461 A HA -0.151 4.169 4.320 0.000 0.000 0.220 461 A C 2.350 179.927 177.584 -0.012 0.000 1.171 461 A CA 1.129 53.158 52.037 -0.013 0.000 0.640 461 A CB -0.709 18.283 19.000 -0.013 0.000 0.811 461 A HN 0.272 nan 8.150 nan 0.000 0.451 462 I N -0.783 119.779 120.570 -0.013 0.000 2.133 462 I HA -0.237 3.933 4.170 0.000 0.000 0.238 462 I C 2.523 178.633 176.117 -0.012 0.000 1.074 462 I CA 1.640 62.933 61.300 -0.013 0.000 1.342 462 I CB -0.490 37.501 38.000 -0.015 0.000 1.053 462 I HN 0.383 nan 8.210 nan 0.000 0.404 463 E N -0.128 120.065 120.200 -0.012 0.000 2.118 463 E HA -0.245 4.105 4.350 0.000 0.000 0.195 463 E C 2.158 178.753 176.600 -0.009 0.000 0.992 463 E CA 1.818 58.211 56.400 -0.011 0.000 0.804 463 E CB -0.199 29.494 29.700 -0.011 0.000 0.741 463 E HN 0.418 nan 8.360 nan 0.000 0.458 464 T N 0.099 114.647 114.554 -0.009 0.000 2.857 464 T HA -0.079 4.271 4.350 0.000 0.000 0.266 464 T C 1.838 176.534 174.700 -0.007 0.000 1.048 464 T CA 0.933 63.028 62.100 -0.008 0.000 1.139 464 T CB 0.062 68.925 68.868 -0.008 0.000 0.874 464 T HN 0.029 nan 8.240 nan 0.000 0.455 465 R N 0.136 120.631 120.500 -0.008 0.000 2.115 465 R HA 0.089 4.429 4.340 0.000 0.000 0.226 465 R C 0.432 176.728 176.300 -0.007 0.000 1.100 465 R CA 0.717 56.813 56.100 -0.007 0.000 0.980 465 R CB 0.122 30.418 30.300 -0.007 0.000 0.875 465 R HN 0.358 nan 8.270 nan 0.000 0.445 466 Q N 1.572 121.368 119.800 -0.007 0.000 2.771 466 Q HA 0.125 4.465 4.340 0.000 0.000 0.239 466 Q C -1.050 174.946 176.000 -0.007 0.000 1.231 466 Q CA -0.222 55.577 55.803 -0.007 0.000 1.056 466 Q CB 0.546 29.280 28.738 -0.008 0.000 1.284 466 Q HN 0.027 nan 8.270 nan 0.000 0.558 467 D N 0.620 121.016 120.400 -0.006 0.000 2.531 467 D HA 0.113 4.753 4.640 0.000 0.000 0.239 467 D C 1.222 177.518 176.300 -0.006 0.000 1.144 467 D CA 1.797 55.793 54.000 -0.006 0.000 0.869 467 D CB 0.509 41.306 40.800 -0.005 0.000 1.160 467 D HN 0.737 nan 8.370 nan 0.000 0.484 468 G N 2.218 111.014 108.800 -0.007 0.000 2.195 468 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 468 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 468 G C 0.225 175.121 174.900 -0.008 0.000 0.984 468 G CA 0.257 45.353 45.100 -0.007 0.000 0.633 468 G HN 0.576 nan 8.290 nan 0.000 0.525 469 V N 1.887 121.796 119.914 -0.008 0.000 2.383 469 V HA 0.508 4.628 4.120 0.000 0.000 0.275 469 V C 0.816 176.903 176.094 -0.010 0.000 1.036 469 V CA -0.691 61.603 62.300 -0.009 0.000 0.889 469 V CB 1.294 33.112 31.823 -0.009 0.000 0.985 469 V HN 0.350 nan 8.190 nan 0.000 0.459 470 R N 3.088 123.582 120.500 -0.011 0.000 2.265 470 R HA 0.418 4.758 4.340 0.000 0.000 0.314 470 R C -0.903 175.390 176.300 -0.013 0.000 1.053 470 R CA -0.404 55.689 56.100 -0.012 0.000 0.931 470 R CB 0.915 31.207 30.300 -0.013 0.000 1.024 470 R HN 0.656 nan 8.270 nan 0.000 0.457 471 C N 4.429 123.722 119.300 -0.013 0.000 2.176 471 C HA 0.246 4.706 4.460 0.000 0.000 0.329 471 C C 0.255 175.238 174.990 -0.012 0.000 1.113 471 C CA -0.810 58.199 59.018 -0.014 0.000 1.562 471 C CB -0.069 27.661 27.740 -0.016 0.000 2.040 471 C HN 0.515 nan 8.230 nan 0.000 0.460 472 V N 5.939 125.846 119.914 -0.011 0.000 2.353 472 V HA 0.278 4.398 4.120 0.000 0.000 0.264 472 V C 0.217 176.310 176.094 -0.002 0.000 1.049 472 V CA 0.184 62.480 62.300 -0.006 0.000 0.896 472 V CB 0.335 32.152 31.823 -0.010 0.000 1.025 472 V HN 0.683 nan 8.190 nan 0.000 0.475 473 I N 5.777 126.349 120.570 0.004 0.000 2.347 473 I HA 0.313 4.483 4.170 0.000 0.000 0.283 473 I C -0.162 175.971 176.117 0.027 0.000 1.058 473 I CA -0.349 60.957 61.300 0.009 0.000 1.202 473 I CB 1.557 39.559 38.000 0.004 0.000 1.386 473 I HN 0.406 nan 8.210 nan 0.000 0.475 474 V N 9.461 129.397 119.914 0.037 0.000 2.370 474 V HA 0.516 4.636 4.120 0.000 0.000 0.279 474 V C -2.080 174.054 176.094 0.066 0.000 1.029 474 V CA -2.065 60.269 62.300 0.057 0.000 0.870 474 V CB 1.622 33.481 31.823 0.060 0.000 0.984 474 V HN 0.435 nan 8.190 nan 0.000 0.451 475 P HA 0.208 nan 4.420 nan 0.000 0.271 475 P C -1.173 176.174 177.300 0.079 0.000 1.216 475 P CA -0.068 63.074 63.100 0.070 0.000 0.776 475 P CB 0.643 32.380 31.700 0.061 0.000 0.881 476 N N 1.980 120.729 118.700 0.082 0.000 2.558 476 N HA 0.079 4.819 4.740 0.000 0.000 0.285 476 N C 0.145 175.700 175.510 0.076 0.000 1.112 476 N CA -0.541 52.561 53.050 0.087 0.000 0.857 476 N CB 0.538 39.090 38.487 0.109 0.000 1.376 476 N HN 0.189 nan 8.380 nan 0.000 0.526 477 D N 1.753 122.189 120.400 0.059 0.000 2.371 477 D HA -0.096 4.544 4.640 0.000 0.000 0.221 477 D C 0.590 176.917 176.300 0.045 0.000 0.986 477 D CA 0.874 54.901 54.000 0.046 0.000 0.899 477 D CB 0.266 41.085 40.800 0.032 0.000 0.902 477 D HN 0.417 nan 8.370 nan 0.000 0.530 478 Q N -0.592 119.241 119.800 0.055 0.000 2.444 478 Q HA 0.228 4.568 4.340 0.000 0.000 0.206 478 Q C 0.659 176.693 176.000 0.057 0.000 0.948 478 Q CA 0.379 56.212 55.803 0.049 0.000 0.946 478 Q CB 0.234 29.003 28.738 0.051 0.000 1.027 478 Q HN 0.477 nan 8.270 nan 0.000 0.513 479 M N -1.140 118.510 119.600 0.083 0.000 2.821 479 M HA 0.547 5.027 4.480 0.000 0.000 0.294 479 M C 0.283 176.631 176.300 0.080 0.000 1.195 479 M CA -0.348 55.016 55.300 0.106 0.000 0.784 479 M CB 1.764 34.488 32.600 0.206 0.000 1.755 479 M HN -0.077 nan 8.290 nan 0.000 0.477 480 E N -0.525 119.728 120.200 0.088 0.000 2.310 480 E HA 0.426 4.776 4.350 0.000 0.000 0.243 480 E C 0.520 177.160 176.600 0.067 0.000 1.027 480 E CA 0.076 56.513 56.400 0.060 0.000 0.887 480 E CB -0.231 29.489 29.700 0.033 0.000 1.828 480 E HN 0.819 nan 8.360 nan 0.000 0.456 481 T N -1.232 113.347 114.554 0.041 0.000 2.635 481 T HA -0.121 4.229 4.350 0.000 0.000 0.267 481 T C -0.176 174.545 174.700 0.035 0.000 1.040 481 T CA 2.443 64.564 62.100 0.034 0.000 1.156 481 T CB -1.292 67.582 68.868 0.011 0.000 0.863 481 T HN 0.446 nan 8.240 nan 0.000 0.430 482 P HA -0.016 nan 4.420 nan 0.000 0.220 482 P C 0.523 177.789 177.300 -0.057 0.000 1.148 482 P CA 1.450 64.543 63.100 -0.012 0.000 0.803 482 P CB -0.237 31.457 31.700 -0.009 0.000 0.782 483 H N -0.833 118.157 119.070 -0.133 0.000 2.621 483 H HA 0.526 5.082 4.556 0.000 0.000 0.360 483 H C -0.547 174.692 175.328 -0.147 0.000 1.163 483 H CA -0.670 55.238 56.048 -0.233 0.000 1.194 483 H CB 1.059 30.735 29.762 -0.144 0.000 1.649 483 H HN -0.099 nan 8.280 nan 0.000 0.532 484 Y N -0.618 119.132 120.300 -0.916 0.000 2.852 484 Y HA 0.476 5.026 4.550 0.000 0.000 0.350 484 Y C -1.888 173.509 175.900 -0.839 0.000 1.272 484 Y CA -1.277 56.458 58.100 -0.608 0.000 1.086 484 Y CB 0.731 39.042 38.460 -0.247 0.000 1.408 484 Y HN 0.780 nan 8.280 nan 0.000 0.447 485 H N -0.525 118.643 119.070 0.163 0.000 2.856 485 H HA 0.727 5.283 4.556 0.000 0.000 0.355 485 H C -1.674 173.697 175.328 0.073 0.000 1.079 485 H CA -0.991 55.133 56.048 0.127 0.000 1.240 485 H CB 2.432 32.223 29.762 0.049 0.000 1.701 485 H HN 0.640 nan 8.280 nan 0.000 0.527 486 V N 5.080 125.095 119.914 0.167 0.000 2.275 486 V HA 0.247 4.367 4.120 0.000 0.000 0.272 486 V C -0.689 175.445 176.094 0.067 0.000 1.028 486 V CA -0.571 61.754 62.300 0.042 0.000 0.810 486 V CB 0.222 32.011 31.823 -0.057 0.000 1.043 486 V HN 0.435 nan 8.190 nan 0.000 0.453 487 L N 4.458 125.714 121.223 0.055 0.000 2.295 487 L HA 0.783 5.123 4.340 0.000 0.000 0.285 487 L C 0.717 177.595 176.870 0.014 0.000 1.035 487 L CA -0.017 54.845 54.840 0.036 0.000 0.806 487 L CB 1.023 43.094 42.059 0.019 0.000 1.214 487 L HN 0.696 nan 8.230 nan 0.000 0.426 488 R N 2.448 122.955 120.500 0.012 0.000 2.404 488 R HA 0.826 5.167 4.340 0.000 0.000 0.291 488 R C -0.548 175.752 176.300 0.000 0.000 1.025 488 R CA -0.449 55.654 56.100 0.004 0.000 0.991 488 R CB 0.833 31.136 30.300 0.006 0.000 1.053 488 R HN 0.470 nan 8.270 nan 0.000 0.479 496 P HA 0.310 nan 4.420 nan 0.000 0.228 496 P C -0.324 176.944 177.300 -0.054 0.000 1.764 496 P CA -0.200 62.878 63.100 -0.037 0.000 0.929 496 P CB -0.641 31.042 31.700 -0.029 0.000 1.675 497 T N 1.014 115.530 114.554 -0.063 0.000 2.869 497 T HA 0.288 4.638 4.350 0.000 0.000 0.295 497 T C 0.635 175.253 174.700 -0.137 0.000 0.987 497 T CA -0.347 61.698 62.100 -0.091 0.000 1.109 497 T CB 0.958 69.779 68.868 -0.077 0.000 0.932 497 T HN 0.056 nan 8.240 nan 0.000 0.518 498 L N 2.628 123.718 121.223 -0.222 0.000 2.456 498 L HA 0.108 4.448 4.340 0.000 0.000 0.272 498 L C 2.145 178.788 176.870 -0.377 0.000 1.189 498 L CA -0.405 54.215 54.840 -0.367 0.000 0.846 498 L CB 0.510 42.171 42.059 -0.663 0.000 1.111 498 L HN 0.903 nan 8.230 nan 0.000 0.475 499 S N 2.126 117.656 115.700 -0.282 0.000 2.374 499 S HA -0.288 4.182 4.470 0.000 0.000 0.227 499 S C 1.697 176.248 174.600 -0.082 0.000 1.037 499 S CA 1.776 59.901 58.200 -0.126 0.000 1.024 499 S CB -0.751 62.434 63.200 -0.025 0.000 0.861 499 S HN 0.724 nan 8.310 nan 0.000 0.456 500 Y N -0.247 120.059 120.300 0.010 0.000 2.509 500 Y HA 0.425 4.975 4.550 -0.000 0.000 0.293 500 Y C 1.936 177.844 175.900 0.013 0.000 1.133 500 Y CA 0.065 58.173 58.100 0.013 0.000 1.283 500 Y CB -0.483 37.985 38.460 0.012 0.000 1.001 500 Y HN 0.140 nan 8.280 nan 0.000 0.555 501 M N 0.317 119.825 119.600 -0.155 0.000 2.494 501 M HA 0.194 4.674 4.480 0.000 0.000 0.232 501 M C 1.289 177.566 176.300 -0.039 0.000 1.137 501 M CA 0.202 55.473 55.300 -0.048 0.000 1.012 501 M CB -0.507 32.017 32.600 -0.125 0.000 1.567 501 M HN 0.492 nan 8.290 nan 0.000 0.486 502 L N 0.263 121.463 121.223 -0.039 0.000 2.095 502 L HA -0.072 4.268 4.340 0.000 0.000 0.204 502 L C -0.386 176.485 176.870 0.002 0.000 1.080 502 L CA 1.118 55.944 54.840 -0.024 0.000 0.759 502 L CB -1.749 40.294 42.059 -0.026 0.000 0.914 502 L HN 0.155 nan 8.230 nan 0.000 0.439 503 P HA -0.241 nan 4.420 nan 0.000 0.216 503 P C 1.710 179.024 177.300 0.023 0.000 1.150 503 P CA 1.265 64.388 63.100 0.038 0.000 0.843 503 P CB 0.004 31.744 31.700 0.068 0.000 0.787 504 K N -0.749 119.666 120.400 0.025 0.000 2.057 504 K HA -0.066 4.254 4.320 0.000 0.000 0.206 504 K C 1.262 177.862 176.600 0.000 0.000 1.050 504 K CA 0.372 56.669 56.287 0.017 0.000 0.935 504 K CB -1.295 31.220 32.500 0.026 0.000 0.715 504 K HN 0.006 nan 8.250 nan 0.000 0.439 505 L N 0.000 121.218 121.223 -0.008 0.000 2.949 505 L HA 0.000 4.340 4.340 0.000 0.000 0.249 505 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 505 L CB 0.000 42.045 42.059 -0.024 0.000 0.961 505 L HN 0.000 nan 8.230 nan 0.000 0.502