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 1qqw_1_D DATA FIRST_RESID 4 DATA SEQUENCE SRDPASDQMQ HWKEQRAAQK ADVLTTGAGN PVGDKLNVIT VGPRGPLLVQ DATA SEQUENCE DVVFTDEMAH FDRERIPERV VHAKGAGAFG YFEVTHDITK YSKAKVFEHI DATA SEQUENCE GKKTPIAVRF STVAGESGSA DTVRDPRGFA VKFYTEDGNW DLVGNNTPIF DATA SEQUENCE FIRDPILFPS FIHSQKRNPQ THLKDPDMVW DFWSLRPESL HQVSFLFSDR DATA SEQUENCE GIPDGHRHMN GYGSHTFKLV NANGEAVYCK FHYKTDQGIK NLSVEDAARL DATA SEQUENCE SQEDPDYGIR DLFNAIATGK YPSWTFYIQV MTFNQAETFP FNPFDLTKVW DATA SEQUENCE PHKDYPLIPV GKLVLNRNPV NYFAEVEQIA FDPSNMPPGI EASPDKMLQG DATA SEQUENCE RLFAYPDTHR HRLGPNYLHI PVNCPYRARV ANYQRDGPMC MQDNQGGAPN DATA SEQUENCE YYPNSFGAPE QQPSALEHSI QYSGEVRRFN TANDDNVTQV RAFYVNVLNE DATA SEQUENCE EQRKRLCENI AGHLKDAQIF IQKKAVKNFT EVHPDYGSHI QALLDKYNA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.623 174.600 0.038 0.000 1.055 4 S CA 0.000 58.225 58.200 0.042 0.000 1.107 4 S CB 0.000 63.218 63.200 0.029 0.000 0.593 5 R N 1.978 122.501 120.500 0.039 0.000 3.076 5 R HA 0.559 4.899 4.340 0.000 0.000 0.239 5 R C -1.384 174.951 176.300 0.059 0.000 1.392 5 R CA -0.485 55.637 56.100 0.036 0.000 1.044 5 R CB -0.151 30.159 30.300 0.017 0.000 1.389 5 R HN 0.442 nan 8.270 nan 0.000 0.498 6 D N 1.443 121.877 120.400 0.056 0.000 2.488 6 D HA -0.039 4.601 4.640 0.000 0.000 0.238 6 D C -1.496 174.878 176.300 0.124 0.000 1.138 6 D CA -1.226 52.824 54.000 0.083 0.000 0.873 6 D CB 0.366 41.206 40.800 0.066 0.000 1.183 6 D HN 0.215 nan 8.370 nan 0.000 0.458 7 P HA -0.241 nan 4.420 nan 0.000 0.217 7 P C 1.171 178.653 177.300 0.303 0.000 1.148 7 P CA 2.031 65.325 63.100 0.324 0.000 0.834 7 P CB -0.019 31.871 31.700 0.317 0.000 0.783 8 A N -0.649 122.306 122.820 0.225 0.000 2.067 8 A HA -0.056 4.264 4.320 0.000 0.000 0.219 8 A C 2.399 179.936 177.584 -0.079 0.000 1.158 8 A CA 1.562 53.587 52.037 -0.021 0.000 0.661 8 A CB -1.105 17.820 19.000 -0.125 0.000 0.801 8 A HN 0.172 nan 8.150 nan 0.000 0.452 9 S N -0.289 115.400 115.700 -0.020 0.000 2.478 9 S HA -0.015 4.455 4.470 0.000 0.000 0.222 9 S C 0.756 175.313 174.600 -0.072 0.000 1.008 9 S CA 0.447 58.619 58.200 -0.047 0.000 0.928 9 S CB -0.055 63.131 63.200 -0.024 0.000 0.781 9 S HN 0.609 nan 8.310 nan 0.000 0.518 10 D N 1.177 121.517 120.400 -0.101 0.000 2.395 10 D HA 0.053 4.693 4.640 0.000 0.000 0.226 10 D C 1.530 177.644 176.300 -0.311 0.000 1.146 10 D CA -0.054 53.772 54.000 -0.289 0.000 0.830 10 D CB 0.193 40.660 40.800 -0.555 0.000 0.958 10 D HN 0.276 nan 8.370 nan 0.000 0.501 11 Q N 1.182 120.946 119.800 -0.061 0.000 1.967 11 Q HA -0.206 4.134 4.340 0.000 0.000 0.210 11 Q C 2.047 178.106 176.000 0.098 0.000 1.005 11 Q CA 1.424 57.275 55.803 0.080 0.000 0.862 11 Q CB -0.154 28.605 28.738 0.034 0.000 0.939 11 Q HN 0.333 nan 8.270 nan 0.000 0.417 12 M N 0.214 119.836 119.600 0.036 0.000 2.106 12 M HA -0.256 4.224 4.480 0.000 0.000 0.259 12 M C 2.273 178.655 176.300 0.136 0.000 1.068 12 M CA 2.095 57.440 55.300 0.075 0.000 1.100 12 M CB -0.487 32.110 32.600 -0.005 0.000 1.351 12 M HN 0.225 nan 8.290 nan 0.000 0.404 13 Q N 0.231 120.038 119.800 0.011 0.000 2.096 13 Q HA -0.181 4.160 4.340 0.000 0.000 0.204 13 Q C 1.509 177.564 176.000 0.091 0.000 0.982 13 Q CA 2.042 57.844 55.803 -0.002 0.000 0.850 13 Q CB -0.459 28.201 28.738 -0.131 0.000 0.901 13 Q HN 0.658 nan 8.270 nan 0.000 0.422 14 H N -2.395 116.764 119.070 0.148 0.000 2.428 14 H HA -0.072 4.484 4.556 0.000 0.000 0.296 14 H C 1.313 176.731 175.328 0.150 0.000 1.062 14 H CA 0.708 56.834 56.048 0.130 0.000 1.350 14 H CB -0.169 29.674 29.762 0.136 0.000 1.403 14 H HN 0.386 nan 8.280 nan 0.000 0.533 15 W N 2.617 124.008 121.300 0.152 0.000 2.355 15 W HA -0.191 4.470 4.660 0.000 0.000 0.309 15 W C 2.525 179.086 176.519 0.069 0.000 1.206 15 W CA 1.757 59.160 57.345 0.098 0.000 1.284 15 W CB 0.082 29.585 29.460 0.072 0.000 1.145 15 W HN -0.008 nan 8.180 nan 0.000 0.502 16 K N 0.436 121.038 120.400 0.336 0.000 2.097 16 K HA -0.232 4.088 4.320 0.000 0.000 0.205 16 K C 1.889 178.492 176.600 0.005 0.000 1.050 16 K CA 1.981 58.370 56.287 0.169 0.000 0.938 16 K CB -0.404 32.230 32.500 0.224 0.000 0.718 16 K HN 0.110 nan 8.250 nan 0.000 0.442 17 E N 0.426 120.658 120.200 0.053 0.000 2.204 17 E HA -0.173 4.177 4.350 0.000 0.000 0.195 17 E C 1.919 178.494 176.600 -0.042 0.000 0.990 17 E CA 1.189 57.607 56.400 0.030 0.000 0.821 17 E CB 0.177 29.936 29.700 0.099 0.000 0.750 17 E HN 0.390 nan 8.360 nan 0.000 0.477 18 Q N -0.269 119.465 119.800 -0.109 0.000 2.230 18 Q HA -0.031 4.309 4.340 0.000 0.000 0.202 18 Q C 0.214 176.082 176.000 -0.221 0.000 0.963 18 Q CA 0.540 56.238 55.803 -0.175 0.000 0.866 18 Q CB 0.332 28.916 28.738 -0.257 0.000 0.931 18 Q HN -0.031 nan 8.270 nan 0.000 0.452 19 R N 0.729 121.068 120.500 -0.268 0.000 3.657 19 R HA 0.278 4.618 4.340 0.000 0.000 0.220 19 R C 0.415 176.645 176.300 -0.117 0.000 1.548 19 R CA -0.014 55.947 56.100 -0.231 0.000 1.465 19 R CB -0.535 29.586 30.300 -0.298 0.000 1.330 19 R HN 0.173 nan 8.270 nan 0.000 0.707 20 A N 1.950 124.716 122.820 -0.090 0.000 2.021 20 A HA -0.180 4.140 4.320 0.000 0.000 0.206 20 A C 1.826 179.387 177.584 -0.039 0.000 1.210 20 A CA 2.012 54.018 52.037 -0.052 0.000 0.733 20 A CB -0.684 18.289 19.000 -0.045 0.000 0.839 20 A HN 0.538 nan 8.150 nan 0.000 0.495 21 A N -1.090 121.708 122.820 -0.036 0.000 2.081 21 A HA 0.160 4.480 4.320 0.000 0.000 0.214 21 A C 1.023 178.591 177.584 -0.027 0.000 1.158 21 A CA 0.437 52.459 52.037 -0.025 0.000 0.724 21 A CB -0.466 18.522 19.000 -0.021 0.000 0.826 21 A HN 0.713 nan 8.150 nan 0.000 0.463 22 Q N 1.102 120.877 119.800 -0.041 0.000 2.348 22 Q HA -0.025 4.315 4.340 0.000 0.000 0.331 22 Q C -0.225 175.761 176.000 -0.024 0.000 1.099 22 Q CA 0.473 56.251 55.803 -0.040 0.000 1.021 22 Q CB 0.654 29.351 28.738 -0.068 0.000 1.166 22 Q HN 0.258 nan 8.270 nan 0.000 0.393 23 K N 0.847 121.241 120.400 -0.010 0.000 2.087 23 K HA 0.404 4.724 4.320 0.000 0.000 0.255 23 K C -0.610 176.002 176.600 0.019 0.000 0.988 23 K CA -0.372 55.918 56.287 0.005 0.000 0.915 23 K CB 1.276 33.780 32.500 0.006 0.000 1.043 23 K HN 0.749 nan 8.250 nan 0.000 0.457 24 A N 2.960 125.802 122.820 0.036 0.000 2.524 24 A HA 0.032 4.352 4.320 0.000 0.000 0.250 24 A C -0.317 177.298 177.584 0.052 0.000 1.078 24 A CA 0.077 52.151 52.037 0.062 0.000 0.761 24 A CB -0.266 18.773 19.000 0.065 0.000 1.012 24 A HN 0.746 nan 8.150 nan 0.000 0.500 25 D N 0.820 121.261 120.400 0.068 0.000 2.390 25 D HA 0.259 4.899 4.640 0.000 0.000 0.236 25 D C 0.117 176.441 176.300 0.041 0.000 1.189 25 D CA 0.563 54.595 54.000 0.053 0.000 0.887 25 D CB 0.566 41.408 40.800 0.069 0.000 1.198 25 D HN 0.281 nan 8.370 nan 0.000 0.444 26 V N 2.799 122.730 119.914 0.028 0.000 2.508 26 V HA 0.050 4.170 4.120 0.000 0.000 0.281 26 V C 0.085 176.189 176.094 0.018 0.000 1.041 26 V CA -0.596 61.716 62.300 0.021 0.000 1.016 26 V CB 1.067 32.899 31.823 0.015 0.000 0.984 26 V HN 0.358 nan 8.190 nan 0.000 0.478 27 L N 7.038 128.270 121.223 0.015 0.000 2.477 27 L HA 0.436 4.776 4.340 0.000 0.000 0.272 27 L C 0.486 177.359 176.870 0.005 0.000 1.157 27 L CA 0.942 55.786 54.840 0.008 0.000 0.889 27 L CB 0.638 42.700 42.059 0.005 0.000 1.158 27 L HN 0.956 nan 8.230 nan 0.000 0.473 28 T N 0.879 115.433 114.554 0.000 0.000 2.916 28 T HA 0.697 5.047 4.350 0.000 0.000 0.292 28 T C 0.428 175.123 174.700 -0.007 0.000 1.064 28 T CA -0.047 62.053 62.100 -0.001 0.000 1.011 28 T CB 1.205 70.074 68.868 0.001 0.000 1.152 28 T HN 0.825 nan 8.240 nan 0.000 0.510 29 T N -0.844 113.708 114.554 -0.003 0.000 3.092 29 T HA 0.416 4.766 4.350 0.000 0.000 0.374 29 T C 1.790 176.483 174.700 -0.013 0.000 1.190 29 T CA 0.364 62.461 62.100 -0.006 0.000 1.021 29 T CB -0.627 68.243 68.868 0.004 0.000 1.556 29 T HN 0.949 nan 8.240 nan 0.000 0.540 30 G N -0.377 108.418 108.800 -0.008 0.000 2.426 30 G HA2 0.262 4.222 3.960 0.000 0.000 0.214 30 G HA3 0.262 4.222 3.960 0.000 0.000 0.214 30 G C 1.690 176.592 174.900 0.003 0.000 1.156 30 G CA 0.474 45.570 45.100 -0.006 0.000 0.802 30 G HN 1.018 nan 8.290 nan 0.000 0.534 31 A N -0.355 122.469 122.820 0.007 0.000 2.206 31 A HA 0.454 4.774 4.320 0.000 0.000 0.211 31 A C 1.992 179.579 177.584 0.006 0.000 1.158 31 A CA 1.455 53.496 52.037 0.008 0.000 0.761 31 A CB -0.401 18.605 19.000 0.009 0.000 0.801 31 A HN 1.544 nan 8.150 nan 0.000 0.473 32 G N -0.821 107.981 108.800 0.003 0.000 2.179 32 G HA2 -0.231 3.730 3.960 0.000 0.000 0.220 32 G HA3 -0.231 3.730 3.960 0.000 0.000 0.220 32 G C -0.085 174.818 174.900 0.004 0.000 0.990 32 G CA -0.060 45.042 45.100 0.003 0.000 0.646 32 G HN 0.633 nan 8.290 nan 0.000 0.517 33 N N 3.174 121.877 118.700 0.005 0.000 2.483 33 N HA 0.438 5.178 4.740 0.000 0.000 0.264 33 N C -2.301 173.213 175.510 0.006 0.000 1.197 33 N CA -0.858 52.196 53.050 0.006 0.000 0.927 33 N CB 1.207 39.699 38.487 0.008 0.000 1.065 33 N HN 0.201 nan 8.380 nan 0.000 0.461 34 P HA 0.009 nan 4.420 nan 0.000 0.271 34 P C -0.627 176.678 177.300 0.008 0.000 1.216 34 P CA -0.097 63.007 63.100 0.007 0.000 0.776 34 P CB 0.843 32.547 31.700 0.007 0.000 0.881 35 V N 2.441 122.360 119.914 0.008 0.000 2.472 35 V HA 0.413 4.533 4.120 0.000 0.000 0.290 35 V C 1.691 177.790 176.094 0.008 0.000 1.037 35 V CA 0.204 62.510 62.300 0.009 0.000 0.908 35 V CB 1.026 32.855 31.823 0.010 0.000 0.985 35 V HN 0.783 nan 8.190 nan 0.000 0.454 36 G N 1.999 110.803 108.800 0.008 0.000 2.492 36 G HA2 0.066 4.026 3.960 0.000 0.000 0.214 36 G HA3 0.066 4.026 3.960 0.000 0.000 0.214 36 G C 0.120 175.022 174.900 0.003 0.000 1.147 36 G CA 0.574 45.677 45.100 0.005 0.000 0.809 36 G HN 0.681 nan 8.290 nan 0.000 0.533 37 D N -1.322 119.080 120.400 0.004 0.000 2.688 37 D HA 0.159 4.799 4.640 0.000 0.000 0.210 37 D C -0.118 176.185 176.300 0.004 0.000 1.333 37 D CA -0.550 53.450 54.000 0.001 0.000 0.920 37 D CB 1.226 42.023 40.800 -0.004 0.000 1.554 37 D HN -0.085 nan 8.370 nan 0.000 0.579 38 K N 3.505 123.906 120.400 0.003 0.000 2.373 38 K HA 0.239 4.559 4.320 0.000 0.000 0.202 38 K C 0.751 177.350 176.600 -0.002 0.000 1.025 38 K CA -0.118 56.174 56.287 0.008 0.000 1.115 38 K CB 0.414 32.917 32.500 0.006 0.000 0.858 38 K HN 0.498 nan 8.250 nan 0.000 0.525 39 L N 0.421 121.637 121.223 -0.012 0.000 2.640 39 L HA 0.207 4.547 4.340 0.000 0.000 0.230 39 L C -0.143 176.707 176.870 -0.034 0.000 1.123 39 L CA -0.004 54.823 54.840 -0.022 0.000 0.900 39 L CB 0.133 42.179 42.059 -0.021 0.000 1.146 39 L HN 0.006 nan 8.230 nan 0.000 0.484 40 N N -0.660 118.018 118.700 -0.037 0.000 2.324 40 N HA 0.265 5.005 4.740 0.000 0.000 0.285 40 N C -1.226 174.240 175.510 -0.074 0.000 1.076 40 N CA -0.178 52.837 53.050 -0.057 0.000 0.864 40 N CB 3.520 41.980 38.487 -0.045 0.000 1.632 40 N HN -0.308 nan 8.380 nan 0.000 0.478 41 V N 2.239 122.075 119.914 -0.130 0.000 2.904 41 V HA 0.453 4.573 4.120 0.000 0.000 0.305 41 V C 0.228 176.253 176.094 -0.115 0.000 1.067 41 V CA -0.471 61.720 62.300 -0.181 0.000 1.044 41 V CB 1.071 32.677 31.823 -0.362 0.000 1.050 41 V HN 0.464 nan 8.190 nan 0.000 0.475 42 I N 4.469 124.986 120.570 -0.089 0.000 2.395 42 I HA 0.418 4.588 4.170 0.000 0.000 0.289 42 I C 0.253 176.335 176.117 -0.058 0.000 1.023 42 I CA 0.099 61.368 61.300 -0.052 0.000 1.350 42 I CB 1.383 39.371 38.000 -0.020 0.000 1.409 42 I HN 0.786 nan 8.210 nan 0.000 0.507 43 T N 2.220 116.746 114.554 -0.047 0.000 2.883 43 T HA 0.368 4.718 4.350 0.000 0.000 0.301 43 T C -0.631 174.053 174.700 -0.027 0.000 1.158 43 T CA -0.798 61.277 62.100 -0.042 0.000 1.007 43 T CB 1.926 70.763 68.868 -0.051 0.000 1.186 43 T HN 0.291 nan 8.240 nan 0.000 0.499 44 V N 2.006 121.908 119.914 -0.022 0.000 2.338 44 V HA 0.635 4.755 4.120 0.000 0.000 0.255 44 V C 0.597 176.681 176.094 -0.016 0.000 1.082 44 V CA 1.348 63.639 62.300 -0.015 0.000 0.951 44 V CB -0.761 31.056 31.823 -0.011 0.000 1.102 44 V HN 1.900 nan 8.190 nan 0.000 0.489 45 G N 6.812 115.602 108.800 -0.017 0.000 2.690 45 G HA2 -0.102 3.858 3.960 0.000 0.000 0.686 45 G HA3 -0.102 3.858 3.960 0.000 0.000 0.686 45 G C -1.962 172.926 174.900 -0.021 0.000 1.277 45 G CA -0.305 44.785 45.100 -0.016 0.000 0.799 45 G HN 0.540 nan 8.290 nan 0.000 0.613 46 P HA -0.005 nan 4.420 nan 0.000 0.222 46 P C 1.272 178.556 177.300 -0.026 0.000 1.147 46 P CA 1.213 64.299 63.100 -0.023 0.000 0.790 46 P CB 0.076 31.764 31.700 -0.020 0.000 0.780 47 R N -1.071 119.415 120.500 -0.023 0.000 2.629 47 R HA 0.355 4.695 4.340 0.000 0.000 0.386 47 R C 0.913 177.199 176.300 -0.023 0.000 1.071 47 R CA -0.183 55.903 56.100 -0.024 0.000 1.104 47 R CB 0.841 31.129 30.300 -0.019 0.000 1.370 47 R HN 0.102 nan 8.270 nan 0.000 0.574 48 G N 1.971 110.756 108.800 -0.024 0.000 2.522 48 G HA2 0.440 4.401 3.960 0.000 0.000 0.304 48 G HA3 0.440 4.401 3.960 0.000 0.000 0.304 48 G C -2.458 172.426 174.900 -0.027 0.000 1.210 48 G CA -1.048 44.039 45.100 -0.022 0.000 0.960 48 G HN -0.129 nan 8.290 nan 0.000 0.497 49 P HA 0.290 nan 4.420 nan 0.000 0.273 49 P C -0.454 176.827 177.300 -0.032 0.000 1.250 49 P CA -0.650 62.436 63.100 -0.024 0.000 0.793 49 P CB 0.651 32.343 31.700 -0.013 0.000 1.011 50 L N 1.250 122.451 121.223 -0.037 0.000 2.312 50 L HA 0.452 4.792 4.340 0.000 0.000 0.281 50 L C -0.860 176.005 176.870 -0.008 0.000 1.070 50 L CA -0.273 54.539 54.840 -0.046 0.000 0.805 50 L CB 0.043 42.049 42.059 -0.088 0.000 1.174 50 L HN 0.164 nan 8.230 nan 0.000 0.434 51 L N 3.215 124.439 121.223 0.001 0.000 2.334 51 L HA 0.573 4.913 4.340 0.000 0.000 0.272 51 L C 0.967 177.866 176.870 0.049 0.000 1.020 51 L CA -1.176 53.677 54.840 0.022 0.000 0.812 51 L CB 1.256 43.323 42.059 0.014 0.000 1.264 51 L HN 0.449 nan 8.230 nan 0.000 0.439 52 V N 0.441 120.386 119.914 0.053 0.000 2.568 52 V HA -0.247 3.873 4.120 0.000 0.000 0.253 52 V C 2.426 178.558 176.094 0.064 0.000 1.072 52 V CA 1.747 64.087 62.300 0.066 0.000 1.084 52 V CB -1.033 30.818 31.823 0.047 0.000 0.676 52 V HN 0.962 nan 8.190 nan 0.000 0.469 53 Q N -0.210 119.618 119.800 0.047 0.000 2.217 53 Q HA -0.232 4.108 4.340 0.000 0.000 0.209 53 Q C 1.120 177.152 176.000 0.054 0.000 0.988 53 Q CA 1.391 57.218 55.803 0.040 0.000 0.878 53 Q CB -0.182 28.573 28.738 0.027 0.000 0.909 53 Q HN 0.562 nan 8.270 nan 0.000 0.424 54 D N 0.089 120.535 120.400 0.076 0.000 2.489 54 D HA -0.025 4.615 4.640 0.000 0.000 0.237 54 D C 0.925 177.309 176.300 0.140 0.000 1.212 54 D CA -0.088 53.976 54.000 0.107 0.000 1.058 54 D CB 0.777 41.651 40.800 0.123 0.000 1.098 54 D HN 0.096 nan 8.370 nan 0.000 0.509 55 V N 1.556 121.521 119.914 0.085 0.000 2.871 55 V HA -0.087 4.033 4.120 0.000 0.000 0.256 55 V C 2.045 178.173 176.094 0.057 0.000 1.082 55 V CA 0.498 62.834 62.300 0.060 0.000 1.105 55 V CB -0.290 31.554 31.823 0.035 0.000 0.713 55 V HN 0.259 nan 8.190 nan 0.000 0.473 56 V N 0.315 120.276 119.914 0.078 0.000 2.343 56 V HA -0.203 3.917 4.120 0.000 0.000 0.247 56 V C 2.311 178.468 176.094 0.106 0.000 1.051 56 V CA 2.777 65.120 62.300 0.072 0.000 1.036 56 V CB -0.792 31.073 31.823 0.070 0.000 0.654 56 V HN 0.673 nan 8.190 nan 0.000 0.451 57 F N 1.502 121.451 119.950 -0.003 0.000 2.051 57 F HA -0.189 4.338 4.527 0.000 0.000 0.296 57 F C 2.479 178.285 175.800 0.010 0.000 1.122 57 F CA 2.436 60.433 58.000 -0.004 0.000 1.201 57 F CB -1.060 37.937 39.000 -0.007 0.000 0.978 57 F HN 0.135 nan 8.300 nan 0.000 0.472 58 T N -0.033 114.347 114.554 -0.289 0.000 2.720 58 T HA -0.256 4.094 4.350 0.000 0.000 0.268 58 T C 1.497 176.070 174.700 -0.212 0.000 1.037 58 T CA 1.800 63.681 62.100 -0.365 0.000 1.144 58 T CB -0.653 68.140 68.868 -0.125 0.000 0.864 58 T HN 0.421 nan 8.240 nan 0.000 0.444 59 D N 0.781 121.124 120.400 -0.095 0.000 2.106 59 D HA -0.156 4.485 4.640 0.000 0.000 0.191 59 D C 2.157 178.439 176.300 -0.029 0.000 0.997 59 D CA 1.651 55.629 54.000 -0.037 0.000 0.834 59 D CB -0.139 40.656 40.800 -0.009 0.000 0.956 59 D HN 0.552 nan 8.370 nan 0.000 0.448 60 E N -1.238 118.929 120.200 -0.056 0.000 2.015 60 E HA -0.221 4.129 4.350 0.000 0.000 0.191 60 E C 2.021 178.609 176.600 -0.019 0.000 0.991 60 E CA 0.946 57.326 56.400 -0.034 0.000 0.802 60 E CB -0.194 29.486 29.700 -0.033 0.000 0.759 60 E HN 0.174 nan 8.360 nan 0.000 0.447 61 M N 1.253 120.745 119.600 -0.181 0.000 2.110 61 M HA -0.200 4.280 4.480 0.000 0.000 0.257 61 M C 2.157 178.462 176.300 0.008 0.000 1.071 61 M CA 2.253 57.460 55.300 -0.156 0.000 1.096 61 M CB -1.005 31.252 32.600 -0.573 0.000 1.300 61 M HN 0.236 nan 8.290 nan 0.000 0.411 62 A N -0.965 121.807 122.820 -0.079 0.000 1.903 62 A HA -0.303 4.017 4.320 0.000 0.000 0.219 62 A C 2.361 179.954 177.584 0.014 0.000 1.191 62 A CA 2.394 54.410 52.037 -0.035 0.000 0.638 62 A CB -1.491 17.479 19.000 -0.050 0.000 0.823 62 A HN 0.790 nan 8.150 nan 0.000 0.451 63 H N -1.679 117.379 119.070 -0.021 0.000 2.321 63 H HA -0.163 4.393 4.556 0.000 0.000 0.300 63 H C 1.952 177.277 175.328 -0.005 0.000 1.087 63 H CA 2.074 58.112 56.048 -0.017 0.000 1.319 63 H CB -0.565 29.191 29.762 -0.010 0.000 1.379 63 H HN 0.514 nan 8.280 nan 0.000 0.501 64 F N 2.228 122.242 119.950 0.106 0.000 2.192 64 F HA -0.204 4.323 4.527 0.000 0.000 0.301 64 F C 1.501 177.290 175.800 -0.019 0.000 1.079 64 F CA 1.794 59.819 58.000 0.043 0.000 1.303 64 F CB -0.294 38.707 39.000 0.001 0.000 1.024 64 F HN 0.090 nan 8.300 nan 0.000 0.494 65 D N 0.163 120.470 120.400 -0.155 0.000 2.371 65 D HA -0.028 4.612 4.640 0.000 0.000 0.221 65 D C 1.071 177.221 176.300 -0.250 0.000 0.986 65 D CA 0.807 54.659 54.000 -0.247 0.000 0.899 65 D CB -0.169 40.584 40.800 -0.078 0.000 0.902 65 D HN 0.374 nan 8.370 nan 0.000 0.530 66 R N -0.223 120.123 120.500 -0.256 0.000 2.727 66 R HA 0.240 4.580 4.340 0.000 0.000 0.410 66 R C 0.867 177.000 176.300 -0.279 0.000 1.101 66 R CA -0.077 55.873 56.100 -0.251 0.000 1.045 66 R CB 0.617 30.764 30.300 -0.256 0.000 1.380 66 R HN 0.026 nan 8.270 nan 0.000 0.587 67 E N 0.400 120.434 120.200 -0.276 0.000 2.122 67 E HA 0.045 4.395 4.350 0.000 0.000 0.190 67 E C 0.340 176.821 176.600 -0.198 0.000 0.977 67 E CA 0.580 56.827 56.400 -0.256 0.000 0.820 67 E CB 0.448 29.997 29.700 -0.250 0.000 0.770 67 E HN 0.086 nan 8.360 nan 0.000 0.462 68 R N 1.032 121.449 120.500 -0.137 0.000 2.679 68 R HA 0.335 4.675 4.340 0.000 0.000 0.269 68 R C 0.440 176.757 176.300 0.027 0.000 1.076 68 R CA -0.026 56.059 56.100 -0.024 0.000 1.160 68 R CB 0.335 30.606 30.300 -0.047 0.000 1.054 68 R HN 0.175 nan 8.270 nan 0.000 0.507 69 I N -1.907 118.719 120.570 0.094 0.000 2.994 69 I HA 0.480 4.650 4.170 0.000 0.000 0.306 69 I C -2.440 173.690 176.117 0.022 0.000 1.195 69 I CA -2.705 58.629 61.300 0.057 0.000 1.001 69 I CB 2.363 40.432 38.000 0.116 0.000 1.244 69 I HN 0.320 nan 8.210 nan 0.000 0.437 70 P HA 0.094 nan 4.420 nan 0.000 0.267 70 P C -0.600 176.696 177.300 -0.006 0.000 1.209 70 P CA 0.163 63.251 63.100 -0.021 0.000 0.763 70 P CB 0.514 32.180 31.700 -0.057 0.000 0.816 71 E N 3.723 123.936 120.200 0.022 0.000 2.409 71 E HA 0.103 4.453 4.350 0.000 0.000 0.257 71 E C -0.411 176.202 176.600 0.022 0.000 1.150 71 E CA -0.769 55.648 56.400 0.029 0.000 0.942 71 E CB 0.611 30.337 29.700 0.044 0.000 0.979 71 E HN 0.290 nan 8.360 nan 0.000 0.447 72 R N 0.664 121.180 120.500 0.026 0.000 2.640 72 R HA -0.039 4.301 4.340 0.000 0.000 0.270 72 R C 1.071 177.386 176.300 0.026 0.000 1.024 72 R CA 0.308 56.420 56.100 0.020 0.000 1.085 72 R CB 0.614 30.942 30.300 0.047 0.000 0.963 72 R HN 0.584 nan 8.270 nan 0.000 0.426 73 V N 3.561 123.482 119.914 0.011 0.000 2.759 73 V HA -0.069 4.051 4.120 0.000 0.000 0.256 73 V C 0.386 176.498 176.094 0.031 0.000 1.080 73 V CA 1.408 63.718 62.300 0.017 0.000 1.101 73 V CB 0.118 31.948 31.823 0.012 0.000 0.698 73 V HN 0.484 nan 8.190 nan 0.000 0.477 74 V N -3.271 116.688 119.914 0.075 0.000 3.159 74 V HA 0.560 4.680 4.120 0.000 0.000 0.308 74 V C 0.206 176.429 176.094 0.216 0.000 1.190 74 V CA -0.789 61.587 62.300 0.125 0.000 1.037 74 V CB 1.341 33.331 31.823 0.278 0.000 1.060 74 V HN 0.424 nan 8.190 nan 0.000 0.437 75 H N -0.145 118.961 119.070 0.059 0.000 2.713 75 H HA -0.247 4.309 4.556 0.000 0.000 0.311 75 H C 1.525 176.884 175.328 0.052 0.000 1.175 75 H CA 0.694 56.781 56.048 0.065 0.000 1.143 75 H CB -0.951 28.850 29.762 0.066 0.000 1.434 75 H HN 1.126 nan 8.280 nan 0.000 0.418 76 A N 0.908 123.792 122.820 0.107 0.000 1.841 76 A HA -0.131 4.189 4.320 0.000 0.000 0.216 76 A C 1.534 179.186 177.584 0.113 0.000 1.199 76 A CA 1.061 53.152 52.037 0.091 0.000 0.621 76 A CB 0.028 19.060 19.000 0.053 0.000 0.835 76 A HN 0.203 nan 8.150 nan 0.000 0.445 77 K N 1.141 121.603 120.400 0.104 0.000 2.338 77 K HA 0.385 4.705 4.320 0.000 0.000 0.290 77 K C -0.063 176.634 176.600 0.162 0.000 1.069 77 K CA 0.633 56.997 56.287 0.127 0.000 0.941 77 K CB 0.115 32.675 32.500 0.100 0.000 1.023 77 K HN 0.499 nan 8.250 nan 0.000 0.477 78 G N 1.057 109.977 108.800 0.199 0.000 2.827 78 G HA2 0.770 4.730 3.960 0.000 0.000 0.296 78 G HA3 0.770 4.730 3.960 0.000 0.000 0.296 78 G C -1.745 173.315 174.900 0.268 0.000 1.362 78 G CA -0.542 44.672 45.100 0.190 0.000 0.809 78 G HN 0.604 nan 8.290 nan 0.000 0.522 79 A N -1.673 121.265 122.820 0.198 0.000 2.556 79 A HA 0.967 5.287 4.320 0.000 0.000 0.294 79 A C -0.135 177.537 177.584 0.147 0.000 1.091 79 A CA 0.016 52.222 52.037 0.281 0.000 0.704 79 A CB 1.778 20.961 19.000 0.306 0.000 1.300 79 A HN 1.959 nan 8.150 nan 0.000 0.406 80 G N -1.013 107.871 108.800 0.139 0.000 2.605 80 G HA2 0.946 4.906 3.960 0.000 0.000 0.296 80 G HA3 0.946 4.906 3.960 0.000 0.000 0.296 80 G C -0.639 174.216 174.900 -0.075 0.000 1.304 80 G CA -0.076 44.977 45.100 -0.078 0.000 0.941 80 G HN 2.110 nan 8.290 nan 0.000 0.475 81 A N -0.641 121.965 122.820 -0.358 0.000 2.586 81 A HA 0.819 5.139 4.320 0.000 0.000 0.291 81 A C -1.925 175.287 177.584 -0.620 0.000 1.062 81 A CA -0.717 51.161 52.037 -0.265 0.000 0.666 81 A CB 0.788 19.817 19.000 0.048 0.000 1.281 81 A HN 0.744 nan 8.150 nan 0.000 0.421 82 F N -0.543 119.443 119.950 0.061 0.000 2.631 82 F HA 0.891 5.419 4.527 0.000 0.000 0.328 82 F C 1.030 176.859 175.800 0.048 0.000 1.067 82 F CA 0.492 58.519 58.000 0.045 0.000 0.969 82 F CB 2.491 41.515 39.000 0.040 0.000 1.332 82 F HN 1.219 nan 8.300 nan 0.000 0.490 83 G N -0.120 108.837 108.800 0.260 0.000 2.539 83 G HA2 0.433 4.393 3.960 0.000 0.000 0.138 83 G HA3 0.433 4.393 3.960 0.000 0.000 0.138 83 G C -2.078 172.987 174.900 0.276 0.000 1.148 83 G CA -0.128 45.093 45.100 0.201 0.000 1.057 83 G HN 0.960 nan 8.290 nan 0.000 0.511 84 Y N -1.767 118.575 120.300 0.069 0.000 2.677 84 Y HA 0.795 5.345 4.550 0.000 0.000 0.334 84 Y C -1.960 174.020 175.900 0.134 0.000 1.196 84 Y CA -1.901 56.250 58.100 0.085 0.000 1.059 84 Y CB 1.475 39.972 38.460 0.062 0.000 1.315 84 Y HN 0.861 nan 8.280 nan 0.000 0.455 85 F N 2.081 122.075 119.950 0.074 0.000 2.458 85 F HA 0.638 5.165 4.527 0.000 0.000 0.336 85 F C -0.769 175.150 175.800 0.200 0.000 1.114 85 F CA -0.735 57.282 58.000 0.029 0.000 0.987 85 F CB 1.774 40.859 39.000 0.142 0.000 1.130 85 F HN 0.745 nan 8.300 nan 0.000 0.458 86 E N 5.071 124.866 120.200 -0.675 0.000 2.199 86 E HA 0.465 4.816 4.350 0.000 0.000 0.265 86 E C -1.603 174.578 176.600 -0.699 0.000 0.882 86 E CA -0.881 55.260 56.400 -0.431 0.000 0.759 86 E CB 2.000 31.704 29.700 0.007 0.000 1.148 86 E HN 0.533 nan 8.360 nan 0.000 0.412 87 V N 4.099 123.760 119.914 -0.423 0.000 2.488 87 V HA 0.066 4.186 4.120 0.000 0.000 0.277 87 V C 1.310 177.390 176.094 -0.024 0.000 1.046 87 V CA 0.629 62.824 62.300 -0.175 0.000 0.986 87 V CB 0.960 32.787 31.823 0.007 0.000 0.989 87 V HN 0.948 nan 8.190 nan 0.000 0.475 88 T N 0.894 115.499 114.554 0.084 0.000 2.999 88 T HA 0.185 4.535 4.350 0.000 0.000 0.247 88 T C 0.491 175.345 174.700 0.257 0.000 1.012 88 T CA 0.200 62.413 62.100 0.188 0.000 1.048 88 T CB 0.124 69.157 68.868 0.275 0.000 1.020 88 T HN 0.599 nan 8.240 nan 0.000 0.478 89 H N 1.289 120.398 119.070 0.064 0.000 2.622 89 H HA 0.594 5.150 4.556 0.000 0.000 0.363 89 H C -1.093 174.285 175.328 0.084 0.000 1.151 89 H CA -1.407 54.687 56.048 0.077 0.000 1.184 89 H CB 1.392 31.208 29.762 0.089 0.000 1.643 89 H HN 0.177 nan 8.280 nan 0.000 0.531 90 D N 2.979 123.472 120.400 0.155 0.000 2.317 90 D HA 0.078 4.718 4.640 0.000 0.000 0.252 90 D C 0.501 176.867 176.300 0.110 0.000 1.174 90 D CA -0.191 53.879 54.000 0.117 0.000 0.866 90 D CB 0.629 41.471 40.800 0.070 0.000 1.127 90 D HN 0.734 nan 8.370 nan 0.000 0.467 91 I N 1.271 121.900 120.570 0.098 0.000 3.813 91 I HA 0.119 4.289 4.170 0.000 0.000 0.323 91 I C 1.478 177.621 176.117 0.043 0.000 1.536 91 I CA -0.485 60.868 61.300 0.089 0.000 1.083 91 I CB 0.288 38.359 38.000 0.119 0.000 1.265 91 I HN 0.209 nan 8.210 nan 0.000 0.507 92 T N -0.584 113.993 114.554 0.038 0.000 2.977 92 T HA -0.189 4.161 4.350 0.000 0.000 0.271 92 T C 1.668 176.346 174.700 -0.036 0.000 1.105 92 T CA 1.645 63.771 62.100 0.043 0.000 1.116 92 T CB -0.363 68.537 68.868 0.054 0.000 0.878 92 T HN 0.712 nan 8.240 nan 0.000 0.509 93 K N -0.798 119.501 120.400 -0.167 0.000 2.555 93 K HA -0.049 4.271 4.320 0.000 0.000 0.193 93 K C 0.893 177.283 176.600 -0.350 0.000 1.032 93 K CA 0.603 56.717 56.287 -0.288 0.000 1.004 93 K CB -0.197 32.056 32.500 -0.412 0.000 0.804 93 K HN 0.432 nan 8.250 nan 0.000 0.496 94 Y N 0.504 120.798 120.300 -0.011 0.000 2.576 94 Y HA 0.205 4.755 4.550 0.000 0.000 0.282 94 Y C 1.244 177.132 175.900 -0.020 0.000 1.139 94 Y CA -0.076 58.007 58.100 -0.030 0.000 1.265 94 Y CB 0.332 38.774 38.460 -0.030 0.000 1.376 94 Y HN 0.082 nan 8.280 nan 0.000 0.511 95 S N 0.572 116.378 115.700 0.176 0.000 2.566 95 S HA 0.351 4.822 4.470 0.000 0.000 0.298 95 S C 0.261 174.940 174.600 0.131 0.000 1.083 95 S CA -0.766 57.520 58.200 0.143 0.000 0.978 95 S CB 1.442 64.766 63.200 0.207 0.000 1.073 95 S HN 0.363 nan 8.310 nan 0.000 0.491 96 K N 2.097 122.545 120.400 0.080 0.000 2.358 96 K HA 0.396 4.716 4.320 0.000 0.000 0.197 96 K C 0.564 177.177 176.600 0.021 0.000 1.025 96 K CA -0.059 56.259 56.287 0.052 0.000 1.104 96 K CB 0.029 32.542 32.500 0.022 0.000 0.855 96 K HN 0.592 nan 8.250 nan 0.000 0.531 97 A N 2.356 125.176 122.820 0.000 0.000 2.580 97 A HA -0.035 4.285 4.320 0.000 0.000 0.244 97 A C 0.797 178.275 177.584 -0.176 0.000 1.045 97 A CA 0.115 52.050 52.037 -0.171 0.000 0.761 97 A CB 0.146 18.912 19.000 -0.390 0.000 0.962 97 A HN 0.414 nan 8.150 nan 0.000 0.512 98 K N 1.966 122.258 120.400 -0.181 0.000 2.360 98 K HA -0.105 4.215 4.320 0.000 0.000 0.201 98 K C 1.567 178.064 176.600 -0.172 0.000 1.046 98 K CA 1.340 57.552 56.287 -0.125 0.000 0.940 98 K CB -0.154 32.287 32.500 -0.099 0.000 0.748 98 K HN 0.582 nan 8.250 nan 0.000 0.465 99 V N -0.049 119.641 119.914 -0.373 0.000 2.667 99 V HA -0.137 3.983 4.120 0.000 0.000 0.252 99 V C 0.741 176.661 176.094 -0.289 0.000 1.065 99 V CA 1.461 63.510 62.300 -0.418 0.000 1.083 99 V CB -0.206 31.144 31.823 -0.788 0.000 0.692 99 V HN 0.221 nan 8.190 nan 0.000 0.468 100 F N -0.354 119.606 119.950 0.017 0.000 2.695 100 F HA 0.326 4.853 4.527 0.000 0.000 0.303 100 F C 1.840 177.650 175.800 0.017 0.000 1.091 100 F CA -0.623 57.418 58.000 0.068 0.000 1.300 100 F CB -0.566 38.486 39.000 0.087 0.000 1.071 100 F HN 0.135 nan 8.300 nan 0.000 0.578 101 E N 1.014 121.273 120.200 0.098 0.000 2.154 101 E HA -0.285 4.065 4.350 0.000 0.000 0.240 101 E C 0.137 176.814 176.600 0.128 0.000 1.059 101 E CA 2.452 58.903 56.400 0.085 0.000 0.954 101 E CB -0.430 29.307 29.700 0.061 0.000 0.842 101 E HN 0.617 nan 8.360 nan 0.000 0.508 102 H N -2.535 116.591 119.070 0.093 0.000 2.797 102 H HA 0.518 5.074 4.556 0.000 0.000 0.372 102 H C -0.416 174.960 175.328 0.079 0.000 1.168 102 H CA -0.933 55.160 56.048 0.074 0.000 1.163 102 H CB 0.639 30.428 29.762 0.045 0.000 1.778 102 H HN -0.010 nan 8.280 nan 0.000 0.551 103 I N 1.629 122.309 120.570 0.183 0.000 2.710 103 I HA 0.160 4.330 4.170 0.000 0.000 0.286 103 I C 1.371 177.588 176.117 0.167 0.000 1.181 103 I CA 1.798 63.169 61.300 0.119 0.000 1.430 103 I CB 0.532 38.589 38.000 0.095 0.000 1.367 103 I HN 1.124 nan 8.210 nan 0.000 0.577 104 G N 4.540 113.375 108.800 0.059 0.000 2.217 104 G HA2 -0.273 3.687 3.960 0.000 0.000 0.246 104 G HA3 -0.273 3.687 3.960 0.000 0.000 0.246 104 G C 0.570 175.488 174.900 0.030 0.000 0.990 104 G CA -0.321 44.824 45.100 0.075 0.000 0.627 104 G HN 0.577 nan 8.290 nan 0.000 0.522 105 K N 1.505 121.797 120.400 -0.180 0.000 2.395 105 K HA 0.202 4.522 4.320 0.000 0.000 0.283 105 K C 0.165 176.722 176.600 -0.071 0.000 1.068 105 K CA 0.276 56.395 56.287 -0.279 0.000 1.039 105 K CB 0.057 32.152 32.500 -0.675 0.000 0.924 105 K HN 0.296 nan 8.250 nan 0.000 0.468 106 K N 2.483 122.893 120.400 0.016 0.000 2.183 106 K HA 0.206 4.526 4.320 0.000 0.000 0.274 106 K C -0.745 175.939 176.600 0.140 0.000 1.009 106 K CA -0.306 56.037 56.287 0.093 0.000 0.888 106 K CB 1.490 33.992 32.500 0.004 0.000 1.078 106 K HN 0.437 nan 8.250 nan 0.000 0.459 107 T N 4.669 119.378 114.554 0.258 0.000 2.881 107 T HA 0.284 4.634 4.350 0.000 0.000 0.291 107 T C -2.619 172.264 174.700 0.304 0.000 0.990 107 T CA -1.780 60.478 62.100 0.264 0.000 0.976 107 T CB 1.534 70.590 68.868 0.313 0.000 0.970 107 T HN 0.388 nan 8.240 nan 0.000 0.438 108 P HA 0.220 nan 4.420 nan 0.000 0.264 108 P C -0.631 176.876 177.300 0.345 0.000 1.183 108 P CA -0.161 63.117 63.100 0.297 0.000 0.763 108 P CB 0.304 32.153 31.700 0.248 0.000 0.807 109 I N -0.836 119.876 120.570 0.237 0.000 3.042 109 I HA 0.895 5.066 4.170 0.000 0.000 0.310 109 I C -1.221 174.993 176.117 0.160 0.000 1.117 109 I CA -1.538 59.754 61.300 -0.014 0.000 1.003 109 I CB 2.413 40.151 38.000 -0.437 0.000 1.228 109 I HN 0.298 nan 8.210 nan 0.000 0.443 110 A N 3.030 125.832 122.820 -0.030 0.000 2.393 110 A HA 0.904 5.224 4.320 0.000 0.000 0.306 110 A C -1.169 176.282 177.584 -0.222 0.000 1.050 110 A CA -0.660 51.358 52.037 -0.031 0.000 0.724 110 A CB 1.765 20.867 19.000 0.169 0.000 1.248 110 A HN 0.658 nan 8.150 nan 0.000 0.424 111 V N 1.617 121.294 119.914 -0.395 0.000 2.841 111 V HA 0.692 4.812 4.120 0.000 0.000 0.310 111 V C -0.197 175.512 176.094 -0.642 0.000 1.090 111 V CA -0.693 61.272 62.300 -0.558 0.000 0.930 111 V CB 2.043 33.443 31.823 -0.705 0.000 1.014 111 V HN 0.937 nan 8.190 nan 0.000 0.425 112 R N 2.627 122.647 120.500 -0.800 0.000 2.502 112 R HA 0.599 4.939 4.340 0.000 0.000 0.298 112 R C -1.880 173.946 176.300 -0.791 0.000 1.018 112 R CA -0.408 55.325 56.100 -0.612 0.000 0.899 112 R CB 1.374 31.508 30.300 -0.276 0.000 1.181 112 R HN 0.594 nan 8.270 nan 0.000 0.444 113 F N 1.704 121.360 119.950 -0.490 0.000 2.399 113 F HA 0.542 5.069 4.527 0.000 0.000 0.328 113 F C 0.798 176.393 175.800 -0.342 0.000 1.084 113 F CA -0.127 57.514 58.000 -0.597 0.000 1.053 113 F CB 1.969 40.243 39.000 -1.210 0.000 1.209 113 F HN 0.567 nan 8.300 nan 0.000 0.502 114 S N -0.833 114.900 115.700 0.055 0.000 2.636 114 S HA 0.647 5.117 4.470 0.000 0.000 0.266 114 S C -0.555 174.191 174.600 0.242 0.000 1.147 114 S CA -0.484 57.822 58.200 0.176 0.000 0.815 114 S CB 1.214 64.539 63.200 0.207 0.000 1.119 114 S HN 0.748 nan 8.310 nan 0.000 0.470 115 T N -1.306 113.350 114.554 0.171 0.000 2.990 115 T HA 0.770 5.120 4.350 0.000 0.000 0.296 115 T C 0.857 175.476 174.700 -0.134 0.000 1.189 115 T CA 0.315 62.464 62.100 0.082 0.000 0.938 115 T CB -0.016 68.892 68.868 0.067 0.000 1.994 115 T HN 0.994 nan 8.240 nan 0.000 0.584 116 V N -0.522 119.280 119.914 -0.187 0.000 3.889 116 V HA 0.422 4.542 4.120 0.000 0.000 0.184 116 V C 2.753 178.720 176.094 -0.211 0.000 1.311 116 V CA 0.337 62.413 62.300 -0.374 0.000 1.277 116 V CB -0.936 30.718 31.823 -0.282 0.000 1.364 116 V HN 0.933 nan 8.190 nan 0.000 0.567 117 A N 0.975 123.687 122.820 -0.179 0.000 1.897 117 A HA 0.238 4.558 4.320 0.000 0.000 0.215 117 A C 1.669 179.176 177.584 -0.128 0.000 1.181 117 A CA 1.241 53.166 52.037 -0.186 0.000 0.620 117 A CB -1.263 17.601 19.000 -0.228 0.000 0.821 117 A HN 0.772 nan 8.150 nan 0.000 0.443 118 G N 1.669 110.415 108.800 -0.090 0.000 2.224 118 G HA2 0.297 4.257 3.960 0.000 0.000 0.239 118 G HA3 0.297 4.257 3.960 0.000 0.000 0.239 118 G C 0.129 175.010 174.900 -0.033 0.000 1.240 118 G CA -0.144 44.923 45.100 -0.055 0.000 0.896 118 G HN 0.556 nan 8.290 nan 0.000 0.496 119 E N 2.249 122.430 120.200 -0.032 0.000 2.605 119 E HA 0.058 4.408 4.350 0.000 0.000 0.255 119 E C 1.539 178.151 176.600 0.020 0.000 1.369 119 E CA -0.337 56.058 56.400 -0.008 0.000 1.017 119 E CB -0.077 29.617 29.700 -0.011 0.000 1.086 119 E HN 0.312 nan 8.360 nan 0.000 0.605 120 S N -0.156 115.565 115.700 0.035 0.000 2.402 120 S HA -0.122 4.349 4.470 0.000 0.000 0.233 120 S C 1.525 176.151 174.600 0.043 0.000 1.030 120 S CA 1.516 59.748 58.200 0.053 0.000 1.003 120 S CB -0.380 62.856 63.200 0.061 0.000 0.813 120 S HN 0.694 nan 8.310 nan 0.000 0.477 121 G N 0.933 109.751 108.800 0.029 0.000 3.189 121 G HA2 0.228 4.188 3.960 0.000 0.000 0.225 121 G HA3 0.228 4.188 3.960 0.000 0.000 0.225 121 G C 0.414 175.324 174.900 0.017 0.000 1.159 121 G CA 0.189 45.302 45.100 0.022 0.000 0.763 121 G HN 0.552 nan 8.290 nan 0.000 0.549 122 S N -0.039 115.671 115.700 0.017 0.000 2.606 122 S HA 0.633 5.103 4.470 0.000 0.000 0.257 122 S C 0.458 175.072 174.600 0.024 0.000 1.327 122 S CA 0.051 58.257 58.200 0.011 0.000 0.984 122 S CB 1.440 64.641 63.200 0.002 0.000 0.941 122 S HN 0.639 nan 8.310 nan 0.000 0.576 123 A N 0.369 123.202 122.820 0.021 0.000 2.304 123 A HA 0.497 4.817 4.320 0.000 0.000 0.301 123 A C 0.547 178.163 177.584 0.053 0.000 1.132 123 A CA -0.683 51.374 52.037 0.034 0.000 0.819 123 A CB 0.215 19.226 19.000 0.018 0.000 1.094 123 A HN 0.852 nan 8.150 nan 0.000 0.492 124 D N 0.506 120.954 120.400 0.080 0.000 2.085 124 D HA -0.054 4.586 4.640 0.000 0.000 0.199 124 D C 1.384 177.736 176.300 0.087 0.000 0.981 124 D CA 2.269 56.336 54.000 0.111 0.000 0.834 124 D CB -0.385 40.503 40.800 0.146 0.000 0.992 124 D HN 0.677 nan 8.370 nan 0.000 0.457 125 T N 0.256 114.842 114.554 0.053 0.000 3.462 125 T HA 0.366 4.716 4.350 0.000 0.000 0.257 125 T C -0.079 174.622 174.700 0.001 0.000 1.015 125 T CA -0.456 61.647 62.100 0.004 0.000 1.135 125 T CB -0.676 68.134 68.868 -0.096 0.000 1.061 125 T HN -0.215 nan 8.240 nan 0.000 0.772 126 V N 2.571 122.500 119.914 0.024 0.000 2.971 126 V HA 0.510 4.630 4.120 0.000 0.000 0.309 126 V C 0.233 176.340 176.094 0.021 0.000 1.130 126 V CA -1.588 60.718 62.300 0.010 0.000 0.964 126 V CB 2.158 33.984 31.823 0.004 0.000 1.029 126 V HN 0.810 nan 8.190 nan 0.000 0.427 127 R N 2.199 122.699 120.500 0.001 0.000 2.399 127 R HA 0.398 4.738 4.340 0.000 0.000 0.324 127 R C -1.154 175.144 176.300 -0.004 0.000 1.030 127 R CA 0.628 56.722 56.100 -0.009 0.000 0.984 127 R CB -0.107 30.157 30.300 -0.060 0.000 0.961 127 R HN 0.842 nan 8.270 nan 0.000 0.433 128 D N 4.146 124.576 120.400 0.051 0.000 2.722 128 D HA 0.249 4.889 4.640 0.000 0.000 0.231 128 D C -2.825 173.569 176.300 0.156 0.000 1.218 128 D CA -1.269 52.782 54.000 0.085 0.000 0.753 128 D CB 1.889 42.717 40.800 0.046 0.000 1.471 128 D HN 0.245 nan 8.370 nan 0.000 0.455 129 P HA 0.304 nan 4.420 nan 0.000 0.269 129 P C -0.677 176.777 177.300 0.256 0.000 1.217 129 P CA -0.273 62.986 63.100 0.265 0.000 0.783 129 P CB 0.533 32.443 31.700 0.350 0.000 0.898 130 R N 0.336 121.018 120.500 0.302 0.000 2.589 130 R HA 0.670 5.010 4.340 0.000 0.000 0.293 130 R C 0.091 176.607 176.300 0.361 0.000 0.963 130 R CA -0.508 55.788 56.100 0.326 0.000 0.905 130 R CB 0.973 31.489 30.300 0.361 0.000 1.144 130 R HN 0.616 nan 8.270 nan 0.000 0.459 131 G N 1.709 110.719 108.800 0.350 0.000 2.338 131 G HA2 0.445 4.405 3.960 0.000 0.000 0.298 131 G HA3 0.445 4.405 3.960 0.000 0.000 0.298 131 G C -1.376 173.585 174.900 0.101 0.000 1.140 131 G CA -0.030 45.228 45.100 0.262 0.000 0.860 131 G HN 0.394 nan 8.290 nan 0.000 0.470 132 F N 2.860 122.727 119.950 -0.138 0.000 2.824 132 F HA 0.619 5.146 4.527 0.000 0.000 0.375 132 F C 0.101 175.642 175.800 -0.432 0.000 1.190 132 F CA -1.602 56.218 58.000 -0.301 0.000 1.180 132 F CB 0.973 39.925 39.000 -0.081 0.000 1.477 132 F HN 0.654 nan 8.300 nan 0.000 0.542 133 A N 3.764 126.322 122.820 -0.437 0.000 2.305 133 A HA 0.834 5.154 4.320 0.000 0.000 0.322 133 A C -1.317 175.837 177.584 -0.718 0.000 1.187 133 A CA -0.537 51.050 52.037 -0.749 0.000 0.825 133 A CB 1.073 19.151 19.000 -1.535 0.000 1.164 133 A HN 0.373 nan 8.150 nan 0.000 0.498 134 V N 2.232 121.824 119.914 -0.537 0.000 2.531 134 V HA 0.457 4.577 4.120 0.000 0.000 0.301 134 V C -0.079 175.780 176.094 -0.392 0.000 1.034 134 V CA -0.793 61.204 62.300 -0.505 0.000 0.865 134 V CB 1.512 32.907 31.823 -0.714 0.000 0.995 134 V HN 0.911 nan 8.190 nan 0.000 0.424 135 K N 3.937 124.156 120.400 -0.303 0.000 2.265 135 K HA 0.603 4.923 4.320 0.000 0.000 0.267 135 K C -1.691 174.501 176.600 -0.679 0.000 0.994 135 K CA -0.488 55.568 56.287 -0.386 0.000 0.860 135 K CB 0.871 33.100 32.500 -0.452 0.000 1.099 135 K HN 0.510 nan 8.250 nan 0.000 0.448 136 F N 3.939 123.570 119.950 -0.531 0.000 2.404 136 F HA 0.266 4.793 4.527 0.000 0.000 0.354 136 F C -0.402 175.180 175.800 -0.363 0.000 1.122 136 F CA -0.627 57.153 58.000 -0.367 0.000 1.080 136 F CB 0.838 39.697 39.000 -0.235 0.000 1.131 136 F HN 0.428 nan 8.300 nan 0.000 0.471 137 Y N 1.584 121.894 120.300 0.016 0.000 2.724 137 Y HA 0.239 4.789 4.550 0.000 0.000 0.332 137 Y C 1.006 176.832 175.900 -0.122 0.000 1.276 137 Y CA -0.902 57.116 58.100 -0.137 0.000 1.597 137 Y CB -0.297 37.962 38.460 -0.335 0.000 1.584 137 Y HN 0.549 nan 8.280 nan 0.000 0.478 138 T N -2.950 111.624 114.554 0.033 0.000 2.847 138 T HA 0.185 4.535 4.350 0.000 0.000 0.279 138 T C 1.094 175.762 174.700 -0.055 0.000 0.984 138 T CA -0.582 61.512 62.100 -0.010 0.000 0.988 138 T CB 1.203 70.038 68.868 -0.055 0.000 1.040 138 T HN 0.466 nan 8.240 nan 0.000 0.528 139 E N 0.289 120.457 120.200 -0.054 0.000 2.077 139 E HA -0.046 4.304 4.350 0.000 0.000 0.193 139 E C 1.033 177.596 176.600 -0.062 0.000 0.989 139 E CA 1.169 57.536 56.400 -0.054 0.000 0.800 139 E CB -0.126 29.552 29.700 -0.037 0.000 0.746 139 E HN 0.625 nan 8.360 nan 0.000 0.452 140 D N 0.186 120.541 120.400 -0.076 0.000 2.504 140 D HA 0.243 4.883 4.640 0.000 0.000 0.243 140 D C 0.207 176.458 176.300 -0.082 0.000 1.203 140 D CA 0.764 54.716 54.000 -0.081 0.000 0.847 140 D CB -0.116 40.624 40.800 -0.101 0.000 0.973 140 D HN 0.227 nan 8.370 nan 0.000 0.490 141 G N 0.365 109.123 108.800 -0.071 0.000 2.603 141 G HA2 -0.211 3.749 3.960 0.000 0.000 0.686 141 G HA3 -0.211 3.749 3.960 0.000 0.000 0.686 141 G C -0.480 174.388 174.900 -0.053 0.000 1.286 141 G CA -1.094 43.969 45.100 -0.062 0.000 0.871 141 G HN 0.153 nan 8.290 nan 0.000 0.568 142 N N -0.644 118.026 118.700 -0.050 0.000 2.529 142 N HA 0.558 5.298 4.740 0.000 0.000 0.278 142 N C -0.730 174.800 175.510 0.033 0.000 1.146 142 N CA -0.045 52.969 53.050 -0.061 0.000 0.980 142 N CB 0.994 39.405 38.487 -0.126 0.000 1.124 142 N HN 0.674 nan 8.380 nan 0.000 0.458 143 W N 2.498 123.687 121.300 -0.184 0.000 2.475 143 W HA 0.371 5.031 4.660 0.000 0.000 0.320 143 W C -1.431 175.026 176.519 -0.104 0.000 1.022 143 W CA -0.890 56.336 57.345 -0.198 0.000 1.240 143 W CB 0.697 29.942 29.460 -0.358 0.000 1.328 143 W HN 0.346 nan 8.180 nan 0.000 0.439 144 D N 5.697 126.016 120.400 -0.136 0.000 2.392 144 D HA 0.195 4.835 4.640 0.000 0.000 0.228 144 D C -0.908 175.119 176.300 -0.454 0.000 1.074 144 D CA -0.339 53.522 54.000 -0.232 0.000 0.838 144 D CB 1.755 42.538 40.800 -0.029 0.000 1.067 144 D HN 0.277 nan 8.370 nan 0.000 0.511 145 L N 4.632 125.476 121.223 -0.632 0.000 2.360 145 L HA 0.238 4.578 4.340 0.000 0.000 0.265 145 L C -0.940 175.703 176.870 -0.379 0.000 1.066 145 L CA -0.797 53.663 54.840 -0.634 0.000 0.929 145 L CB 0.680 42.164 42.059 -0.959 0.000 1.306 145 L HN 0.062 nan 8.230 nan 0.000 0.434 146 V N 3.303 123.067 119.914 -0.250 0.000 2.427 146 V HA 0.801 4.921 4.120 0.000 0.000 0.268 146 V C 0.887 176.929 176.094 -0.087 0.000 1.046 146 V CA -0.094 62.069 62.300 -0.228 0.000 0.970 146 V CB 0.214 31.905 31.823 -0.220 0.000 1.001 146 V HN 0.763 nan 8.190 nan 0.000 0.476 147 G N 3.428 112.198 108.800 -0.050 0.000 2.672 147 G HA2 0.566 4.526 3.960 0.000 0.000 0.292 147 G HA3 0.566 4.526 3.960 0.000 0.000 0.292 147 G C -1.000 173.953 174.900 0.090 0.000 1.375 147 G CA -0.782 44.350 45.100 0.054 0.000 0.890 147 G HN 0.487 nan 8.290 nan 0.000 0.476 148 N N -0.482 118.282 118.700 0.107 0.000 2.566 148 N HA 0.208 4.948 4.740 0.000 0.000 0.299 148 N C 0.645 176.289 175.510 0.223 0.000 1.277 148 N CA -0.608 52.555 53.050 0.188 0.000 0.965 148 N CB 0.796 39.391 38.487 0.179 0.000 1.142 148 N HN 0.611 nan 8.380 nan 0.000 0.596 149 N N -1.411 117.454 118.700 0.275 0.000 2.230 149 N HA -0.012 4.728 4.740 0.000 0.000 0.202 149 N C -0.281 175.436 175.510 0.346 0.000 1.119 149 N CA -0.053 53.208 53.050 0.351 0.000 0.851 149 N CB 0.189 38.909 38.487 0.388 0.000 0.990 149 N HN 0.368 nan 8.380 nan 0.000 0.497 150 T N 0.517 115.082 114.554 0.018 0.000 2.861 150 T HA 0.390 4.740 4.350 0.000 0.000 0.287 150 T C -2.358 171.919 174.700 -0.706 0.000 1.003 150 T CA -1.895 59.825 62.100 -0.633 0.000 0.977 150 T CB 2.273 70.605 68.868 -0.893 0.000 0.996 150 T HN -0.200 nan 8.240 nan 0.000 0.448 151 P HA 0.183 nan 4.420 nan 0.000 0.237 151 P C 0.204 177.156 177.300 -0.580 0.000 1.178 151 P CA 0.336 62.908 63.100 -0.879 0.000 0.766 151 P CB -0.258 30.885 31.700 -0.927 0.000 0.876 152 I N -5.506 114.699 120.570 -0.608 0.000 3.457 152 I HA 0.679 4.849 4.170 0.000 0.000 0.307 152 I C -0.559 175.382 176.117 -0.293 0.000 1.138 152 I CA -1.492 59.517 61.300 -0.484 0.000 0.974 152 I CB 1.147 38.735 38.000 -0.687 0.000 1.324 152 I HN -0.344 nan 8.210 nan 0.000 0.485 153 F N -0.623 119.069 119.950 -0.431 0.000 2.685 153 F HA 0.537 5.064 4.527 0.000 0.000 0.315 153 F C 0.074 175.688 175.800 -0.311 0.000 1.126 153 F CA -1.024 56.774 58.000 -0.337 0.000 0.950 153 F CB 1.646 40.590 39.000 -0.093 0.000 1.360 153 F HN 0.425 nan 8.300 nan 0.000 0.469 154 F N 1.548 121.118 119.950 -0.632 0.000 2.102 154 F HA -0.024 4.503 4.527 0.000 0.000 0.298 154 F C 0.788 176.488 175.800 -0.166 0.000 1.105 154 F CA 1.259 58.990 58.000 -0.449 0.000 1.239 154 F CB -0.530 38.001 39.000 -0.781 0.000 0.991 154 F HN 0.073 nan 8.300 nan 0.000 0.474 155 I N -1.305 119.393 120.570 0.213 0.000 2.982 155 I HA 0.437 4.607 4.170 0.000 0.000 0.312 155 I C 0.538 176.795 176.117 0.233 0.000 1.041 155 I CA -1.019 60.409 61.300 0.214 0.000 1.053 155 I CB 1.794 39.954 38.000 0.266 0.000 1.248 155 I HN -0.075 nan 8.210 nan 0.000 0.471 156 R N 0.065 120.663 120.500 0.163 0.000 2.565 156 R HA 0.418 4.758 4.340 0.000 0.000 0.347 156 R C -0.825 175.554 176.300 0.132 0.000 1.010 156 R CA -0.308 55.873 56.100 0.134 0.000 1.126 156 R CB 0.204 30.558 30.300 0.090 0.000 1.331 156 R HN 0.630 nan 8.270 nan 0.000 0.552 157 D N 0.928 121.424 120.400 0.159 0.000 2.788 157 D HA 0.245 4.885 4.640 0.000 0.000 0.247 157 D C -2.140 174.265 176.300 0.176 0.000 1.236 157 D CA -2.308 51.776 54.000 0.141 0.000 0.898 157 D CB 2.594 43.468 40.800 0.124 0.000 1.401 157 D HN -0.265 nan 8.370 nan 0.000 0.549 158 P HA -0.086 nan 4.420 nan 0.000 0.216 158 P C 1.613 179.029 177.300 0.193 0.000 1.150 158 P CA 0.528 63.722 63.100 0.156 0.000 0.843 158 P CB 0.342 32.089 31.700 0.078 0.000 0.787 159 I N -1.868 118.788 120.570 0.144 0.000 2.953 159 I HA -0.178 3.993 4.170 0.000 0.000 0.271 159 I C 1.416 177.624 176.117 0.153 0.000 1.286 159 I CA 1.267 62.642 61.300 0.126 0.000 1.449 159 I CB -0.262 37.790 38.000 0.086 0.000 1.086 159 I HN -0.153 nan 8.210 nan 0.000 0.483 160 L N -2.022 119.330 121.223 0.216 0.000 2.609 160 L HA 0.101 4.441 4.340 0.000 0.000 0.230 160 L C 1.792 178.811 176.870 0.249 0.000 1.087 160 L CA 0.151 55.142 54.840 0.252 0.000 0.874 160 L CB -0.555 41.706 42.059 0.337 0.000 1.114 160 L HN 0.111 nan 8.230 nan 0.000 0.488 161 F N 2.535 122.579 119.950 0.157 0.000 2.043 161 F HA -0.181 4.346 4.527 0.000 0.000 0.297 161 F C -0.510 175.310 175.800 0.034 0.000 1.121 161 F CA 2.021 60.129 58.000 0.181 0.000 1.199 161 F CB -1.310 37.791 39.000 0.168 0.000 0.968 161 F HN 0.072 nan 8.300 nan 0.000 0.478 162 P HA -0.188 nan 4.420 nan 0.000 0.216 162 P C 1.869 178.792 177.300 -0.627 0.000 1.154 162 P CA 2.582 65.522 63.100 -0.267 0.000 0.865 162 P CB -0.159 31.447 31.700 -0.157 0.000 0.789 163 S N -1.285 114.156 115.700 -0.431 0.000 2.345 163 S HA -0.153 4.317 4.470 0.000 0.000 0.220 163 S C 1.631 175.877 174.600 -0.591 0.000 1.031 163 S CA 0.950 58.887 58.200 -0.437 0.000 0.996 163 S CB -1.286 61.824 63.200 -0.150 0.000 0.882 163 S HN 0.094 nan 8.310 nan 0.000 0.445 164 F N 3.159 122.572 119.950 -0.894 0.000 2.043 164 F HA -0.190 4.337 4.527 0.000 0.000 0.297 164 F C 1.904 177.185 175.800 -0.866 0.000 1.118 164 F CA 1.201 58.463 58.000 -1.230 0.000 1.202 164 F CB -0.647 37.867 39.000 -0.810 0.000 0.965 164 F HN 0.077 nan 8.300 nan 0.000 0.482 165 I N 0.226 120.193 120.570 -1.005 0.000 2.264 165 I HA -0.331 3.839 4.170 0.000 0.000 0.248 165 I C 2.578 178.364 176.117 -0.553 0.000 1.111 165 I CA 1.743 62.502 61.300 -0.902 0.000 1.382 165 I CB -1.722 35.839 38.000 -0.731 0.000 1.060 165 I HN 0.376 nan 8.210 nan 0.000 0.418 166 H N 0.422 119.161 119.070 -0.553 0.000 2.321 166 H HA -0.147 4.409 4.556 0.000 0.000 0.300 166 H C 2.501 177.564 175.328 -0.443 0.000 1.087 166 H CA 1.679 57.489 56.048 -0.397 0.000 1.319 166 H CB 0.153 29.744 29.762 -0.285 0.000 1.379 166 H HN 0.372 nan 8.280 nan 0.000 0.501 167 S N 0.648 116.096 115.700 -0.421 0.000 2.419 167 S HA -0.169 4.301 4.470 0.000 0.000 0.235 167 S C 1.831 176.089 174.600 -0.571 0.000 1.019 167 S CA 1.058 58.972 58.200 -0.478 0.000 0.982 167 S CB -0.039 62.800 63.200 -0.600 0.000 0.789 167 S HN 0.398 nan 8.310 nan 0.000 0.490 168 Q N 0.614 119.982 119.800 -0.719 0.000 2.398 168 Q HA 0.235 4.576 4.340 0.000 0.000 0.204 168 Q C 0.750 176.488 176.000 -0.438 0.000 0.932 168 Q CA 0.522 55.923 55.803 -0.670 0.000 0.916 168 Q CB 0.127 28.339 28.738 -0.877 0.000 1.024 168 Q HN 0.625 nan 8.270 nan 0.000 0.504 169 K N 1.063 121.233 120.400 -0.383 0.000 2.760 169 K HA 0.327 4.647 4.320 0.000 0.000 0.285 169 K C 0.479 176.918 176.600 -0.267 0.000 1.016 169 K CA -0.587 55.521 56.287 -0.298 0.000 1.087 169 K CB 0.452 32.785 32.500 -0.277 0.000 1.427 169 K HN 0.001 nan 8.250 nan 0.000 0.524 170 R N 1.588 121.923 120.500 -0.275 0.000 2.582 170 R HA 0.100 4.440 4.340 0.000 0.000 0.271 170 R C 0.569 176.751 176.300 -0.195 0.000 1.078 170 R CA -0.577 55.358 56.100 -0.274 0.000 1.127 170 R CB 0.062 30.073 30.300 -0.482 0.000 1.038 170 R HN 0.508 nan 8.270 nan 0.000 0.500 171 N N 2.793 121.412 118.700 -0.135 0.000 2.492 171 N HA -0.013 4.727 4.740 0.000 0.000 0.262 171 N C -1.485 174.000 175.510 -0.041 0.000 1.202 171 N CA -1.246 51.757 53.050 -0.080 0.000 0.926 171 N CB 0.983 39.443 38.487 -0.045 0.000 1.078 171 N HN 0.371 nan 8.380 nan 0.000 0.454 172 P HA -0.183 nan 4.420 nan 0.000 0.218 172 P C 0.898 178.198 177.300 -0.000 0.000 1.148 172 P CA 1.512 64.593 63.100 -0.031 0.000 0.822 172 P CB 0.420 32.090 31.700 -0.050 0.000 0.784 173 Q N -0.001 119.800 119.800 0.002 0.000 2.200 173 Q HA -0.045 4.295 4.340 0.000 0.000 0.197 173 Q C 2.186 178.199 176.000 0.021 0.000 0.953 173 Q CA 1.822 57.629 55.803 0.006 0.000 0.851 173 Q CB -0.425 28.314 28.738 0.002 0.000 0.938 173 Q HN 0.224 nan 8.270 nan 0.000 0.488 174 T N -3.386 111.186 114.554 0.030 0.000 3.035 174 T HA -0.032 4.319 4.350 0.000 0.000 0.259 174 T C 0.430 175.198 174.700 0.114 0.000 1.078 174 T CA 1.041 63.167 62.100 0.045 0.000 1.132 174 T CB -0.159 68.723 68.868 0.023 0.000 0.900 174 T HN 0.631 nan 8.240 nan 0.000 0.480 175 H N -0.153 118.889 119.070 -0.047 0.000 3.132 175 H HA -0.096 4.460 4.556 0.000 0.000 0.237 175 H C -0.913 174.384 175.328 -0.052 0.000 1.189 175 H CA 0.562 56.577 56.048 -0.055 0.000 1.129 175 H CB -2.299 27.435 29.762 -0.046 0.000 1.225 175 H HN 0.567 nan 8.280 nan 0.000 0.323 176 L N -0.186 120.995 121.223 -0.071 0.000 2.333 176 L HA 0.515 4.855 4.340 0.000 0.000 0.269 176 L C 0.595 177.401 176.870 -0.108 0.000 1.010 176 L CA -1.398 53.386 54.840 -0.093 0.000 0.818 176 L CB 1.076 43.115 42.059 -0.032 0.000 1.306 176 L HN -0.148 nan 8.230 nan 0.000 0.430 177 K N 1.175 121.511 120.400 -0.107 0.000 2.511 177 K HA 0.045 4.366 4.320 0.000 0.000 0.280 177 K C -0.527 176.041 176.600 -0.052 0.000 1.008 177 K CA 0.496 56.725 56.287 -0.097 0.000 1.050 177 K CB -0.030 32.426 32.500 -0.074 0.000 0.889 177 K HN 0.433 nan 8.250 nan 0.000 0.484 178 D N 4.446 124.808 120.400 -0.064 0.000 2.461 178 D HA 0.229 4.870 4.640 0.000 0.000 0.240 178 D C -1.990 174.304 176.300 -0.011 0.000 1.094 178 D CA -2.389 51.593 54.000 -0.030 0.000 0.868 178 D CB 1.407 42.180 40.800 -0.045 0.000 1.062 178 D HN 0.139 nan 8.370 nan 0.000 0.530 179 P HA -0.117 nan 4.420 nan 0.000 0.216 179 P C 0.847 178.215 177.300 0.114 0.000 1.150 179 P CA 0.795 63.977 63.100 0.137 0.000 0.843 179 P CB 0.550 32.372 31.700 0.204 0.000 0.787 180 D N -1.432 119.003 120.400 0.058 0.000 2.104 180 D HA -0.149 4.491 4.640 0.000 0.000 0.194 180 D C 1.944 178.257 176.300 0.021 0.000 0.994 180 D CA 1.262 55.282 54.000 0.033 0.000 0.830 180 D CB -0.546 40.265 40.800 0.018 0.000 0.959 180 D HN 0.139 nan 8.370 nan 0.000 0.452 181 M N -0.302 119.281 119.600 -0.028 0.000 2.086 181 M HA -0.142 4.338 4.480 0.000 0.000 0.261 181 M C 2.318 178.519 176.300 -0.165 0.000 1.067 181 M CA 0.884 56.139 55.300 -0.075 0.000 1.116 181 M CB -0.309 32.217 32.600 -0.124 0.000 1.348 181 M HN -0.064 nan 8.290 nan 0.000 0.407 182 V N -0.896 118.843 119.914 -0.293 0.000 2.282 182 V HA -0.280 3.840 4.120 0.000 0.000 0.249 182 V C 1.752 177.478 176.094 -0.613 0.000 1.057 182 V CA 2.129 64.042 62.300 -0.645 0.000 1.032 182 V CB -1.003 30.388 31.823 -0.719 0.000 0.645 182 V HN 0.570 nan 8.190 nan 0.000 0.447 183 W N -0.270 120.990 121.300 -0.066 0.000 2.576 183 W HA 0.041 4.701 4.660 0.000 0.000 0.270 183 W C 2.293 178.863 176.519 0.085 0.000 1.255 183 W CA 0.674 58.081 57.345 0.103 0.000 1.314 183 W CB -0.253 29.223 29.460 0.027 0.000 1.101 183 W HN 0.239 nan 8.180 nan 0.000 0.595 184 D N 0.283 120.804 120.400 0.202 0.000 2.092 184 D HA -0.265 4.375 4.640 0.000 0.000 0.193 184 D C 1.849 178.259 176.300 0.182 0.000 0.994 184 D CA 1.429 55.524 54.000 0.158 0.000 0.828 184 D CB -0.538 40.336 40.800 0.123 0.000 0.963 184 D HN 0.108 nan 8.370 nan 0.000 0.450 185 F N -0.225 119.731 119.950 0.011 0.000 2.102 185 F HA -0.144 4.383 4.527 0.000 0.000 0.298 185 F C 2.019 177.900 175.800 0.136 0.000 1.105 185 F CA 1.433 59.442 58.000 0.016 0.000 1.239 185 F CB -0.347 38.596 39.000 -0.095 0.000 0.991 185 F HN 0.033 nan 8.300 nan 0.000 0.474 186 W N 0.774 122.165 121.300 0.150 0.000 2.363 186 W HA -0.147 4.513 4.660 0.000 0.000 0.296 186 W C 3.079 179.590 176.519 -0.014 0.000 1.212 186 W CA 1.756 59.125 57.345 0.041 0.000 1.260 186 W CB -1.631 27.858 29.460 0.048 0.000 1.131 186 W HN 0.277 nan 8.180 nan 0.000 0.530 187 S N -0.347 115.532 115.700 0.298 0.000 2.481 187 S HA -0.069 4.401 4.470 0.000 0.000 0.231 187 S C 1.670 176.291 174.600 0.035 0.000 0.996 187 S CA 0.818 59.108 58.200 0.150 0.000 0.942 187 S CB -0.423 62.878 63.200 0.167 0.000 0.768 187 S HN 0.246 nan 8.310 nan 0.000 0.520 188 L N 0.145 121.355 121.223 -0.021 0.000 2.554 188 L HA 0.348 4.688 4.340 0.000 0.000 0.225 188 L C 0.568 177.336 176.870 -0.171 0.000 1.104 188 L CA -0.062 54.726 54.840 -0.086 0.000 0.866 188 L CB 0.099 42.102 42.059 -0.093 0.000 1.047 188 L HN 0.111 nan 8.230 nan 0.000 0.468 189 R N 0.453 120.820 120.500 -0.222 0.000 2.564 189 R HA 0.242 4.582 4.340 0.000 0.000 0.282 189 R C -2.069 174.161 176.300 -0.117 0.000 1.573 189 R CA -1.727 54.239 56.100 -0.223 0.000 1.588 189 R CB 0.211 30.249 30.300 -0.436 0.000 1.154 189 R HN -0.106 nan 8.270 nan 0.000 0.606 190 P HA -0.235 nan 4.420 nan 0.000 0.221 190 P C 1.017 178.262 177.300 -0.091 0.000 1.141 190 P CA 1.230 64.265 63.100 -0.108 0.000 0.794 190 P CB 0.344 31.988 31.700 -0.093 0.000 0.764 191 E N 0.839 121.001 120.200 -0.063 0.000 2.268 191 E HA -0.125 4.225 4.350 0.000 0.000 0.195 191 E C 1.536 178.111 176.600 -0.042 0.000 0.995 191 E CA 1.561 57.937 56.400 -0.041 0.000 0.836 191 E CB -0.936 28.754 29.700 -0.015 0.000 0.763 191 E HN 0.344 nan 8.360 nan 0.000 0.491 192 S N 0.771 116.447 115.700 -0.040 0.000 2.561 192 S HA 0.029 4.499 4.470 0.000 0.000 0.225 192 S C 2.084 176.600 174.600 -0.139 0.000 0.977 192 S CA 0.106 58.284 58.200 -0.037 0.000 0.926 192 S CB -0.514 62.755 63.200 0.115 0.000 0.769 192 S HN 0.173 nan 8.310 nan 0.000 0.533 193 L N 0.998 122.142 121.223 -0.131 0.000 2.021 193 L HA -0.246 4.094 4.340 0.000 0.000 0.215 193 L C 2.773 179.639 176.870 -0.006 0.000 1.074 193 L CA 2.238 57.008 54.840 -0.117 0.000 0.760 193 L CB -0.752 41.228 42.059 -0.131 0.000 0.889 193 L HN 0.492 nan 8.230 nan 0.000 0.433 194 H N -1.035 117.948 119.070 -0.146 0.000 2.254 194 H HA -0.300 4.256 4.556 0.000 0.000 0.294 194 H C 2.411 177.567 175.328 -0.287 0.000 1.071 194 H CA 1.807 57.732 56.048 -0.205 0.000 1.228 194 H CB 0.163 29.783 29.762 -0.237 0.000 1.358 194 H HN 0.180 nan 8.280 nan 0.000 0.495 195 Q N 0.588 120.215 119.800 -0.290 0.000 2.112 195 Q HA -0.127 4.213 4.340 0.000 0.000 0.206 195 Q C 2.379 178.150 176.000 -0.382 0.000 0.987 195 Q CA 1.860 57.307 55.803 -0.593 0.000 0.858 195 Q CB -0.609 27.364 28.738 -1.275 0.000 0.905 195 Q HN 0.420 nan 8.270 nan 0.000 0.420 196 V N -0.049 119.712 119.914 -0.256 0.000 2.287 196 V HA -0.269 3.851 4.120 0.000 0.000 0.248 196 V C 2.307 178.576 176.094 0.292 0.000 1.053 196 V CA 2.001 64.292 62.300 -0.015 0.000 1.027 196 V CB -0.896 30.824 31.823 -0.172 0.000 0.646 196 V HN 0.329 nan 8.190 nan 0.000 0.447 197 S N -0.566 115.314 115.700 0.300 0.000 2.383 197 S HA -0.189 4.281 4.470 0.000 0.000 0.229 197 S C 1.746 176.599 174.600 0.422 0.000 1.030 197 S CA 1.862 60.350 58.200 0.480 0.000 1.002 197 S CB -0.426 63.089 63.200 0.524 0.000 0.829 197 S HN 0.601 nan 8.310 nan 0.000 0.467 198 F N 2.004 121.968 119.950 0.024 0.000 2.098 198 F HA -0.008 4.519 4.527 0.000 0.000 0.294 198 F C 1.921 177.773 175.800 0.087 0.000 1.107 198 F CA 0.866 58.870 58.000 0.006 0.000 1.234 198 F CB -0.600 38.256 39.000 -0.240 0.000 1.002 198 F HN 0.143 nan 8.300 nan 0.000 0.472 199 L N -0.081 121.329 121.223 0.312 0.000 2.013 199 L HA -0.221 4.119 4.340 0.000 0.000 0.212 199 L C 1.795 178.676 176.870 0.017 0.000 1.073 199 L CA 2.030 56.965 54.840 0.158 0.000 0.753 199 L CB -1.344 40.742 42.059 0.045 0.000 0.890 199 L HN 0.160 nan 8.230 nan 0.000 0.432 200 F N -0.332 119.741 119.950 0.204 0.000 2.811 200 F HA 0.100 4.627 4.527 0.000 0.000 0.301 200 F C 1.715 177.594 175.800 0.132 0.000 1.151 200 F CA 0.227 58.341 58.000 0.190 0.000 1.412 200 F CB -0.481 38.659 39.000 0.232 0.000 1.113 200 F HN 0.196 nan 8.300 nan 0.000 0.579 201 S N -1.021 114.808 115.700 0.216 0.000 2.652 201 S HA 0.073 4.543 4.470 0.000 0.000 0.267 201 S C 1.161 175.781 174.600 0.033 0.000 1.201 201 S CA -0.679 57.584 58.200 0.105 0.000 0.996 201 S CB 0.554 63.782 63.200 0.047 0.000 1.054 201 S HN 0.054 nan 8.310 nan 0.000 0.561 202 D N 0.454 120.849 120.400 -0.008 0.000 2.158 202 D HA -0.085 4.555 4.640 0.000 0.000 0.197 202 D C 1.935 178.230 176.300 -0.008 0.000 0.995 202 D CA 1.238 55.235 54.000 -0.005 0.000 0.846 202 D CB -0.304 40.485 40.800 -0.019 0.000 0.941 202 D HN 0.511 nan 8.370 nan 0.000 0.456 203 R N 0.111 120.570 120.500 -0.069 0.000 2.328 203 R HA 0.000 4.340 4.340 0.000 0.000 0.207 203 R C 2.170 178.511 176.300 0.068 0.000 1.056 203 R CA 0.574 56.663 56.100 -0.018 0.000 1.016 203 R CB -0.279 29.936 30.300 -0.142 0.000 0.872 203 R HN 0.132 nan 8.270 nan 0.000 0.471 204 G N 0.919 109.742 108.800 0.038 0.000 2.485 204 G HA2 -0.180 3.780 3.960 0.000 0.000 0.221 204 G HA3 -0.180 3.780 3.960 0.000 0.000 0.221 204 G C 0.739 175.695 174.900 0.094 0.000 1.115 204 G CA 0.663 45.810 45.100 0.079 0.000 0.751 204 G HN 0.245 nan 8.290 nan 0.000 0.567 205 I N 1.718 122.339 120.570 0.085 0.000 2.583 205 I HA 0.239 4.409 4.170 0.000 0.000 0.276 205 I C -2.545 173.627 176.117 0.093 0.000 1.089 205 I CA -2.052 59.297 61.300 0.081 0.000 1.103 205 I CB 2.348 40.374 38.000 0.043 0.000 1.209 205 I HN -0.128 nan 8.210 nan 0.000 0.484 206 P HA 0.014 nan 4.420 nan 0.000 0.272 206 P C -0.525 176.855 177.300 0.134 0.000 1.230 206 P CA -0.062 63.134 63.100 0.159 0.000 0.788 206 P CB 1.194 33.028 31.700 0.224 0.000 0.949 207 D N 0.885 121.379 120.400 0.158 0.000 2.631 207 D HA 0.387 5.028 4.640 0.000 0.000 0.227 207 D C 0.722 177.189 176.300 0.279 0.000 1.146 207 D CA 0.465 54.578 54.000 0.187 0.000 1.009 207 D CB -1.087 39.795 40.800 0.137 0.000 1.057 207 D HN 0.669 nan 8.370 nan 0.000 0.509 208 G N 2.376 111.277 108.800 0.168 0.000 2.592 208 G HA2 -0.200 3.760 3.960 0.000 0.000 0.684 208 G HA3 -0.200 3.760 3.960 0.000 0.000 0.684 208 G C 0.424 175.235 174.900 -0.149 0.000 1.291 208 G CA -0.708 44.360 45.100 -0.053 0.000 0.891 208 G HN 0.440 nan 8.290 nan 0.000 0.544 209 H N 0.187 119.177 119.070 -0.134 0.000 2.563 209 H HA 0.139 4.695 4.556 0.000 0.000 0.264 209 H C 2.583 177.836 175.328 -0.124 0.000 0.957 209 H CA 0.978 56.824 56.048 -0.336 0.000 1.173 209 H CB 0.421 29.489 29.762 -1.157 0.000 1.420 209 H HN 0.479 nan 8.280 nan 0.000 0.551 210 R N 0.054 120.546 120.500 -0.013 0.000 2.246 210 R HA 0.024 4.364 4.340 0.000 0.000 0.199 210 R C 0.302 176.510 176.300 -0.155 0.000 0.984 210 R CA 0.311 56.382 56.100 -0.049 0.000 1.015 210 R CB 0.355 30.448 30.300 -0.345 0.000 0.930 210 R HN 0.276 nan 8.270 nan 0.000 0.475 211 H N 0.671 119.827 119.070 0.144 0.000 2.577 211 H HA 0.225 4.781 4.556 0.000 0.000 0.306 211 H C 0.043 175.501 175.328 0.216 0.000 1.109 211 H CA 0.098 56.222 56.048 0.128 0.000 1.063 211 H CB -0.088 29.724 29.762 0.084 0.000 1.535 211 H HN 0.198 nan 8.280 nan 0.000 0.532 212 M N -1.214 118.648 119.600 0.437 0.000 2.531 212 M HA 0.469 4.949 4.480 0.000 0.000 0.286 212 M C -1.432 175.205 176.300 0.562 0.000 1.232 212 M CA -0.988 54.583 55.300 0.453 0.000 0.877 212 M CB 2.458 35.321 32.600 0.439 0.000 1.726 212 M HN -0.262 nan 8.290 nan 0.000 0.463 213 N N 0.457 119.387 118.700 0.384 0.000 2.476 213 N HA 0.767 5.507 4.740 0.000 0.000 0.275 213 N C -0.645 174.741 175.510 -0.207 0.000 1.190 213 N CA -0.143 52.996 53.050 0.149 0.000 0.977 213 N CB 1.851 40.322 38.487 -0.026 0.000 1.200 213 N HN 0.900 nan 8.380 nan 0.000 0.515 214 G N -0.144 108.069 108.800 -0.979 0.000 2.542 214 G HA2 0.659 4.619 3.960 0.000 0.000 0.311 214 G HA3 0.659 4.619 3.960 0.000 0.000 0.311 214 G C -1.745 171.855 174.900 -2.167 0.000 1.298 214 G CA -0.327 43.806 45.100 -1.611 0.000 0.973 214 G HN 0.412 nan 8.290 nan 0.000 0.487 215 Y N -0.336 119.493 120.300 -0.784 0.000 2.553 215 Y HA 0.519 5.069 4.550 0.000 0.000 0.347 215 Y C 1.211 177.088 175.900 -0.037 0.000 1.019 215 Y CA -0.577 57.318 58.100 -0.341 0.000 1.032 215 Y CB 2.520 40.856 38.460 -0.207 0.000 1.284 215 Y HN 0.606 nan 8.280 nan 0.000 0.466 216 G N -0.230 108.741 108.800 0.285 0.000 2.572 216 G HA2 0.093 4.053 3.960 0.000 0.000 0.216 216 G HA3 0.093 4.053 3.960 0.000 0.000 0.216 216 G C 0.940 175.945 174.900 0.175 0.000 1.133 216 G CA 0.877 46.204 45.100 0.378 0.000 0.791 216 G HN 0.710 nan 8.290 nan 0.000 0.538 217 S N -0.897 114.788 115.700 -0.025 0.000 1.694 217 S HA -0.240 4.230 4.470 0.000 0.000 0.236 217 S C 0.918 175.279 174.600 -0.398 0.000 0.821 217 S CA 1.357 59.388 58.200 -0.282 0.000 1.530 217 S CB -1.265 61.691 63.200 -0.406 0.000 1.703 217 S HN 0.674 nan 8.310 nan 0.000 0.517 218 H N 1.930 120.848 119.070 -0.254 0.000 2.757 218 H HA 0.246 4.802 4.556 0.000 0.000 0.370 218 H C 0.413 175.329 175.328 -0.687 0.000 1.172 218 H CA 1.039 56.776 56.048 -0.519 0.000 1.426 218 H CB 0.010 29.323 29.762 -0.750 0.000 1.438 218 H HN 0.380 nan 8.280 nan 0.000 0.612 219 T N 4.080 118.342 114.554 -0.487 0.000 2.729 219 T HA 0.259 4.609 4.350 0.000 0.000 0.296 219 T C 0.182 174.658 174.700 -0.374 0.000 0.928 219 T CA -0.189 61.646 62.100 -0.441 0.000 1.045 219 T CB -0.381 68.344 68.868 -0.240 0.000 0.902 219 T HN 0.207 nan 8.240 nan 0.000 0.500 220 F N 1.670 121.614 119.950 -0.009 0.000 2.509 220 F HA 0.582 5.109 4.527 0.000 0.000 0.334 220 F C 0.683 176.616 175.800 0.223 0.000 1.060 220 F CA -1.184 56.883 58.000 0.111 0.000 0.997 220 F CB 1.416 40.508 39.000 0.152 0.000 1.271 220 F HN 0.255 nan 8.300 nan 0.000 0.488 221 K N 1.614 122.291 120.400 0.462 0.000 2.207 221 K HA 0.664 4.984 4.320 0.000 0.000 0.255 221 K C -1.708 175.011 176.600 0.198 0.000 0.941 221 K CA -0.480 56.026 56.287 0.364 0.000 0.825 221 K CB 1.199 33.908 32.500 0.347 0.000 1.119 221 K HN 0.620 nan 8.250 nan 0.000 0.430 222 L N 3.579 124.852 121.223 0.082 0.000 2.362 222 L HA 0.556 4.896 4.340 0.000 0.000 0.271 222 L C -1.085 175.764 176.870 -0.035 0.000 1.002 222 L CA -1.311 53.556 54.840 0.046 0.000 0.818 222 L CB 2.207 44.298 42.059 0.055 0.000 1.298 222 L HN 0.416 nan 8.230 nan 0.000 0.420 223 V N 2.217 122.126 119.914 -0.008 0.000 2.525 223 V HA 0.292 4.412 4.120 0.000 0.000 0.299 223 V C -0.207 175.893 176.094 0.010 0.000 1.034 223 V CA -0.981 61.301 62.300 -0.030 0.000 0.863 223 V CB 1.659 33.484 31.823 0.004 0.000 0.999 223 V HN 0.865 nan 8.190 nan 0.000 0.423 224 N N 4.324 123.025 118.700 0.002 0.000 2.364 224 N HA 0.335 5.075 4.740 0.000 0.000 0.264 224 N C 1.193 176.710 175.510 0.012 0.000 1.263 224 N CA 0.016 53.074 53.050 0.013 0.000 0.959 224 N CB 1.275 39.757 38.487 -0.008 0.000 1.204 224 N HN 0.577 nan 8.380 nan 0.000 0.550 225 A N -0.225 122.601 122.820 0.009 0.000 2.186 225 A HA -0.145 4.175 4.320 0.000 0.000 0.219 225 A C 0.625 178.215 177.584 0.009 0.000 1.159 225 A CA 1.134 53.177 52.037 0.010 0.000 0.680 225 A CB -1.083 17.922 19.000 0.007 0.000 0.787 225 A HN 0.827 nan 8.150 nan 0.000 0.467 226 N N -1.166 117.537 118.700 0.005 0.000 2.328 226 N HA 0.387 5.128 4.740 0.000 0.000 0.247 226 N C 0.751 176.273 175.510 0.020 0.000 1.165 226 N CA 0.456 53.510 53.050 0.007 0.000 0.873 226 N CB 0.701 39.185 38.487 -0.005 0.000 1.125 226 N HN 0.401 nan 8.380 nan 0.000 0.513 227 G N 0.719 109.542 108.800 0.039 0.000 2.187 227 G HA2 -0.304 3.656 3.960 0.000 0.000 0.261 227 G HA3 -0.304 3.656 3.960 0.000 0.000 0.261 227 G C -0.363 174.591 174.900 0.089 0.000 1.000 227 G CA 0.037 45.191 45.100 0.091 0.000 0.718 227 G HN 0.374 nan 8.290 nan 0.000 0.519 228 E N 0.365 120.563 120.200 -0.003 0.000 2.194 228 E HA 0.551 4.901 4.350 0.000 0.000 0.284 228 E C 0.427 176.902 176.600 -0.208 0.000 1.035 228 E CA 0.387 56.732 56.400 -0.092 0.000 0.836 228 E CB 1.505 31.154 29.700 -0.086 0.000 1.070 228 E HN 0.612 nan 8.360 nan 0.000 0.401 229 A N 2.714 125.266 122.820 -0.448 0.000 2.325 229 A HA 0.700 5.020 4.320 0.000 0.000 0.333 229 A C -0.246 176.818 177.584 -0.866 0.000 1.155 229 A CA -0.678 50.964 52.037 -0.658 0.000 0.814 229 A CB 1.162 19.547 19.000 -1.025 0.000 1.206 229 A HN 0.420 nan 8.150 nan 0.000 0.482 230 V N -1.298 118.296 119.914 -0.533 0.000 3.048 230 V HA 0.669 4.789 4.120 0.000 0.000 0.303 230 V C -1.325 174.660 176.094 -0.182 0.000 1.214 230 V CA -1.126 60.914 62.300 -0.434 0.000 0.984 230 V CB 0.712 32.399 31.823 -0.226 0.000 1.054 230 V HN 0.762 nan 8.190 nan 0.000 0.430 231 Y N 1.746 122.149 120.300 0.172 0.000 2.298 231 Y HA 0.839 5.389 4.550 0.000 0.000 0.329 231 Y C 0.931 176.944 175.900 0.188 0.000 1.293 231 Y CA -0.159 58.088 58.100 0.245 0.000 1.388 231 Y CB 1.271 39.956 38.460 0.376 0.000 1.309 231 Y HN 1.314 nan 8.280 nan 0.000 0.544 232 C N -0.943 118.582 119.300 0.375 0.000 3.295 232 C HA 0.783 5.243 4.460 0.000 0.000 0.341 232 C C -1.710 173.142 174.990 -0.230 0.000 1.418 232 C CA -1.497 57.593 59.018 0.120 0.000 1.240 232 C CB 1.997 29.650 27.740 -0.144 0.000 1.562 232 C HN 0.755 nan 8.230 nan 0.000 0.457 233 K N 0.475 120.650 120.400 -0.374 0.000 2.535 233 K HA 0.534 4.854 4.320 0.000 0.000 0.251 233 K C -1.846 174.357 176.600 -0.662 0.000 0.942 233 K CA -0.072 55.882 56.287 -0.554 0.000 0.798 233 K CB 1.887 34.018 32.500 -0.616 0.000 1.267 233 K HN 0.657 nan 8.250 nan 0.000 0.434 234 F N 2.681 122.456 119.950 -0.292 0.000 2.396 234 F HA 0.330 4.857 4.527 0.000 0.000 0.343 234 F C 0.932 176.395 175.800 -0.562 0.000 1.104 234 F CA -0.009 57.778 58.000 -0.355 0.000 1.161 234 F CB 0.741 39.711 39.000 -0.051 0.000 1.146 234 F HN 0.256 nan 8.300 nan 0.000 0.522 235 H N 2.792 121.907 119.070 0.076 0.000 2.865 235 H HA 0.316 4.872 4.556 0.000 0.000 0.362 235 H C -1.596 173.820 175.328 0.146 0.000 1.114 235 H CA -0.825 55.238 56.048 0.025 0.000 1.208 235 H CB 1.848 31.672 29.762 0.103 0.000 1.727 235 H HN 0.555 nan 8.280 nan 0.000 0.534 236 Y N 0.095 120.371 120.300 -0.040 0.000 2.373 236 Y HA 0.368 4.918 4.550 0.000 0.000 0.327 236 Y C -0.240 175.837 175.900 0.295 0.000 1.036 236 Y CA -1.350 56.848 58.100 0.164 0.000 1.265 236 Y CB 0.577 39.101 38.460 0.107 0.000 1.108 236 Y HN 0.221 nan 8.280 nan 0.000 0.471 237 K N 1.492 122.186 120.400 0.490 0.000 2.249 237 K HA 0.289 4.609 4.320 0.000 0.000 0.280 237 K C 0.240 177.066 176.600 0.377 0.000 1.033 237 K CA -0.552 55.970 56.287 0.392 0.000 0.946 237 K CB 1.578 34.273 32.500 0.324 0.000 1.005 237 K HN 0.762 nan 8.250 nan 0.000 0.469 238 T N 1.295 115.972 114.554 0.205 0.000 2.799 238 T HA 0.020 4.370 4.350 0.000 0.000 0.296 238 T C 0.312 174.897 174.700 -0.192 0.000 0.947 238 T CA -0.467 61.440 62.100 -0.322 0.000 1.141 238 T CB 0.122 68.930 68.868 -0.099 0.000 0.891 238 T HN 0.345 nan 8.240 nan 0.000 0.533 239 D N 3.983 124.206 120.400 -0.296 0.000 2.363 239 D HA 0.042 4.683 4.640 0.000 0.000 0.226 239 D C 1.249 177.484 176.300 -0.108 0.000 1.020 239 D CA 0.555 54.485 54.000 -0.116 0.000 0.892 239 D CB 0.350 41.101 40.800 -0.082 0.000 0.900 239 D HN 0.653 nan 8.370 nan 0.000 0.531 240 Q N -0.212 119.489 119.800 -0.164 0.000 2.219 240 Q HA 0.397 4.737 4.340 0.000 0.000 0.209 240 Q C 0.673 176.761 176.000 0.147 0.000 0.854 240 Q CA 0.026 55.800 55.803 -0.050 0.000 0.960 240 Q CB 1.203 29.808 28.738 -0.222 0.000 1.116 240 Q HN 0.156 nan 8.270 nan 0.000 0.500 241 G N 0.792 109.649 108.800 0.095 0.000 2.787 241 G HA2 -0.201 3.759 3.960 0.000 0.000 0.685 241 G HA3 -0.201 3.759 3.960 0.000 0.000 0.685 241 G C -0.807 174.206 174.900 0.189 0.000 1.437 241 G CA -0.745 44.427 45.100 0.120 0.000 0.872 241 G HN 0.163 nan 8.290 nan 0.000 0.566 242 I N 0.396 121.040 120.570 0.124 0.000 2.297 242 I HA 0.561 4.731 4.170 0.000 0.000 0.291 242 I C 0.533 176.686 176.117 0.060 0.000 1.033 242 I CA -0.198 61.188 61.300 0.143 0.000 1.253 242 I CB 1.290 39.370 38.000 0.134 0.000 1.396 242 I HN 0.478 nan 8.210 nan 0.000 0.476 243 K N 5.153 125.585 120.400 0.053 0.000 2.371 243 K HA 0.590 4.910 4.320 0.000 0.000 0.251 243 K C -0.955 175.665 176.600 0.033 0.000 0.934 243 K CA -1.007 55.241 56.287 -0.064 0.000 0.798 243 K CB 2.075 34.347 32.500 -0.380 0.000 1.204 243 K HN 0.475 nan 8.250 nan 0.000 0.427 244 N N 1.732 120.439 118.700 0.012 0.000 2.312 244 N HA 0.474 5.214 4.740 0.000 0.000 0.296 244 N C -0.997 174.518 175.510 0.008 0.000 1.193 244 N CA -0.668 52.404 53.050 0.035 0.000 0.773 244 N CB 1.500 40.008 38.487 0.035 0.000 1.435 244 N HN 0.301 nan 8.380 nan 0.000 0.484 245 L N 0.735 121.963 121.223 0.008 0.000 2.325 245 L HA 0.395 4.736 4.340 0.000 0.000 0.279 245 L C 0.962 177.823 176.870 -0.014 0.000 1.054 245 L CA -0.623 54.203 54.840 -0.024 0.000 0.804 245 L CB 1.250 43.272 42.059 -0.061 0.000 1.200 245 L HN 0.619 nan 8.230 nan 0.000 0.436 246 S N 1.210 116.898 115.700 -0.021 0.000 2.603 246 S HA 0.175 4.645 4.470 0.000 0.000 0.268 246 S C 1.201 175.797 174.600 -0.006 0.000 1.317 246 S CA -0.909 57.287 58.200 -0.007 0.000 1.012 246 S CB 1.480 64.675 63.200 -0.009 0.000 0.926 246 S HN 0.345 nan 8.310 nan 0.000 0.539 247 V N 2.065 121.986 119.914 0.012 0.000 2.317 247 V HA -0.214 3.907 4.120 0.000 0.000 0.251 247 V C 2.599 178.693 176.094 0.000 0.000 1.065 247 V CA 2.516 64.826 62.300 0.017 0.000 1.049 247 V CB -1.346 30.499 31.823 0.037 0.000 0.651 247 V HN 0.894 nan 8.190 nan 0.000 0.450 248 E N -0.105 120.094 120.200 -0.002 0.000 2.077 248 E HA -0.173 4.177 4.350 0.000 0.000 0.193 248 E C 2.017 178.602 176.600 -0.026 0.000 0.989 248 E CA 1.362 57.757 56.400 -0.009 0.000 0.800 248 E CB -0.323 29.374 29.700 -0.005 0.000 0.746 248 E HN 0.587 nan 8.360 nan 0.000 0.452 249 D N -0.076 120.302 120.400 -0.038 0.000 2.097 249 D HA -0.075 4.565 4.640 0.000 0.000 0.197 249 D C 1.875 178.118 176.300 -0.096 0.000 0.984 249 D CA 1.456 55.416 54.000 -0.067 0.000 0.826 249 D CB -0.326 40.429 40.800 -0.075 0.000 0.973 249 D HN 0.184 nan 8.370 nan 0.000 0.460 250 A N 1.090 123.859 122.820 -0.084 0.000 1.933 250 A HA -0.069 4.251 4.320 0.000 0.000 0.218 250 A C 2.287 179.830 177.584 -0.068 0.000 1.175 250 A CA 2.179 54.161 52.037 -0.092 0.000 0.628 250 A CB -0.587 18.382 19.000 -0.052 0.000 0.814 250 A HN 0.240 nan 8.150 nan 0.000 0.444 251 A N -0.238 122.555 122.820 -0.045 0.000 1.873 251 A HA -0.148 4.172 4.320 0.000 0.000 0.215 251 A C 2.270 179.832 177.584 -0.037 0.000 1.186 251 A CA 1.675 53.693 52.037 -0.032 0.000 0.616 251 A CB -0.522 18.466 19.000 -0.020 0.000 0.823 251 A HN 0.560 nan 8.150 nan 0.000 0.442 252 R N -0.216 120.258 120.500 -0.043 0.000 2.070 252 R HA -0.081 4.259 4.340 0.000 0.000 0.233 252 R C 2.026 178.297 176.300 -0.050 0.000 1.137 252 R CA 1.754 57.831 56.100 -0.040 0.000 0.945 252 R CB -0.499 29.777 30.300 -0.040 0.000 0.845 252 R HN 0.502 nan 8.270 nan 0.000 0.430 253 L N 0.740 121.909 121.223 -0.090 0.000 2.127 253 L HA -0.166 4.175 4.340 0.000 0.000 0.211 253 L C 2.695 179.529 176.870 -0.060 0.000 1.089 253 L CA 1.382 56.154 54.840 -0.113 0.000 0.757 253 L CB -0.518 41.368 42.059 -0.288 0.000 0.899 253 L HN 0.355 nan 8.230 nan 0.000 0.434 254 S N 0.288 115.956 115.700 -0.054 0.000 2.420 254 S HA -0.273 4.197 4.470 0.000 0.000 0.237 254 S C 1.809 176.404 174.600 -0.009 0.000 1.023 254 S CA 2.150 60.335 58.200 -0.025 0.000 0.991 254 S CB 0.023 63.208 63.200 -0.025 0.000 0.792 254 S HN 0.724 nan 8.310 nan 0.000 0.488 255 Q N -0.669 119.125 119.800 -0.011 0.000 2.471 255 Q HA 0.354 4.694 4.340 0.000 0.000 0.241 255 Q C 1.895 177.898 176.000 0.004 0.000 0.886 255 Q CA 0.220 56.022 55.803 -0.002 0.000 0.953 255 Q CB -0.562 28.173 28.738 -0.005 0.000 1.108 255 Q HN 0.389 nan 8.270 nan 0.000 0.575 256 E N 0.987 121.187 120.200 0.001 0.000 2.033 256 E HA -0.161 4.189 4.350 0.000 0.000 0.199 256 E C -0.166 176.452 176.600 0.031 0.000 1.011 256 E CA 1.637 58.044 56.400 0.012 0.000 0.815 256 E CB 0.074 29.778 29.700 0.007 0.000 0.755 256 E HN 0.319 nan 8.360 nan 0.000 0.451 257 D N -1.422 119.008 120.400 0.049 0.000 2.363 257 D HA 0.145 4.785 4.640 0.000 0.000 0.258 257 D C -2.234 174.125 176.300 0.097 0.000 1.259 257 D CA -1.936 52.114 54.000 0.083 0.000 0.921 257 D CB 1.296 42.185 40.800 0.147 0.000 1.201 257 D HN -0.235 nan 8.370 nan 0.000 0.524 258 P HA -0.048 nan 4.420 nan 0.000 0.219 258 P C 0.061 177.409 177.300 0.081 0.000 1.146 258 P CA 0.907 64.041 63.100 0.057 0.000 0.808 258 P CB 0.302 32.020 31.700 0.032 0.000 0.779 259 D N -2.261 118.182 120.400 0.073 0.000 2.460 259 D HA 0.004 4.644 4.640 0.000 0.000 0.229 259 D C 1.270 177.618 176.300 0.081 0.000 1.170 259 D CA -0.354 53.684 54.000 0.063 0.000 0.827 259 D CB -0.662 40.141 40.800 0.005 0.000 0.973 259 D HN 0.213 nan 8.370 nan 0.000 0.496 260 Y N 2.264 122.563 120.300 -0.002 0.000 2.069 260 Y HA -0.309 4.241 4.550 0.000 0.000 0.278 260 Y C 2.356 178.240 175.900 -0.026 0.000 1.175 260 Y CA 2.371 60.464 58.100 -0.011 0.000 1.134 260 Y CB -0.361 38.089 38.460 -0.017 0.000 0.965 260 Y HN 0.093 nan 8.280 nan 0.000 0.498 261 G N 0.376 109.190 108.800 0.024 0.000 2.491 261 G HA2 -0.306 3.654 3.960 0.000 0.000 0.218 261 G HA3 -0.306 3.654 3.960 0.000 0.000 0.218 261 G C 1.686 176.540 174.900 -0.076 0.000 1.180 261 G CA 1.619 46.610 45.100 -0.183 0.000 0.774 261 G HN 0.530 nan 8.290 nan 0.000 0.562 262 I N 0.307 120.920 120.570 0.072 0.000 2.091 262 I HA -0.233 3.937 4.170 0.000 0.000 0.239 262 I C 2.847 179.009 176.117 0.074 0.000 1.061 262 I CA 1.766 63.139 61.300 0.122 0.000 1.317 262 I CB -0.301 37.746 38.000 0.078 0.000 1.031 262 I HN 0.132 nan 8.210 nan 0.000 0.401 263 R N 0.887 121.375 120.500 -0.021 0.000 2.083 263 R HA -0.265 4.075 4.340 0.000 0.000 0.237 263 R C 2.013 178.291 176.300 -0.038 0.000 1.137 263 R CA 2.472 58.554 56.100 -0.030 0.000 0.951 263 R CB -0.463 29.789 30.300 -0.080 0.000 0.851 263 R HN 0.367 nan 8.270 nan 0.000 0.434 264 D N 0.125 120.392 120.400 -0.222 0.000 2.116 264 D HA -0.222 4.419 4.640 0.000 0.000 0.193 264 D C 1.945 178.191 176.300 -0.090 0.000 0.998 264 D CA 1.473 55.314 54.000 -0.265 0.000 0.836 264 D CB -0.099 40.392 40.800 -0.516 0.000 0.951 264 D HN 0.237 nan 8.370 nan 0.000 0.449 265 L N -0.612 120.592 121.223 -0.031 0.000 2.005 265 L HA -0.018 4.323 4.340 0.000 0.000 0.207 265 L C 2.095 179.033 176.870 0.114 0.000 1.072 265 L CA 1.638 56.503 54.840 0.042 0.000 0.744 265 L CB -1.119 40.998 42.059 0.097 0.000 0.895 265 L HN 0.160 nan 8.230 nan 0.000 0.433 266 F N 0.739 120.714 119.950 0.041 0.000 2.091 266 F HA -0.300 4.227 4.527 0.000 0.000 0.299 266 F C 2.389 178.225 175.800 0.059 0.000 1.103 266 F CA 2.199 60.243 58.000 0.074 0.000 1.228 266 F CB -0.433 38.612 39.000 0.075 0.000 0.984 266 F HN 0.285 nan 8.300 nan 0.000 0.477 267 N N 0.484 119.353 118.700 0.282 0.000 2.188 267 N HA -0.141 4.599 4.740 0.000 0.000 0.184 267 N C 2.036 177.565 175.510 0.033 0.000 1.018 267 N CA 1.198 54.351 53.050 0.171 0.000 0.858 267 N CB -0.659 37.904 38.487 0.128 0.000 0.989 267 N HN 0.407 nan 8.380 nan 0.000 0.426 268 A N 2.021 124.845 122.820 0.006 0.000 1.859 268 A HA -0.140 4.180 4.320 0.000 0.000 0.217 268 A C 2.325 179.870 177.584 -0.066 0.000 1.198 268 A CA 1.207 53.222 52.037 -0.036 0.000 0.629 268 A CB -0.863 18.119 19.000 -0.032 0.000 0.830 268 A HN 0.190 nan 8.150 nan 0.000 0.446 269 I N -0.272 120.284 120.570 -0.024 0.000 2.226 269 I HA -0.285 3.885 4.170 0.000 0.000 0.245 269 I C 2.936 179.028 176.117 -0.041 0.000 1.100 269 I CA 1.095 62.419 61.300 0.040 0.000 1.374 269 I CB -0.422 37.622 38.000 0.074 0.000 1.057 269 I HN 0.372 nan 8.210 nan 0.000 0.413 270 A N 0.499 123.240 122.820 -0.130 0.000 2.024 270 A HA -0.192 4.128 4.320 0.000 0.000 0.220 270 A C 2.029 179.579 177.584 -0.058 0.000 1.164 270 A CA 2.154 54.131 52.037 -0.100 0.000 0.643 270 A CB -1.010 17.949 19.000 -0.069 0.000 0.806 270 A HN 0.546 nan 8.150 nan 0.000 0.451 271 T N -4.446 110.055 114.554 -0.088 0.000 3.251 271 T HA 0.449 4.799 4.350 0.000 0.000 0.259 271 T C 1.191 175.759 174.700 -0.220 0.000 0.998 271 T CA 0.782 62.820 62.100 -0.104 0.000 0.905 271 T CB -0.128 68.703 68.868 -0.061 0.000 1.067 271 T HN 1.566 nan 8.240 nan 0.000 0.569 272 G N 1.702 110.267 108.800 -0.392 0.000 2.186 272 G HA2 -0.334 3.626 3.960 0.000 0.000 0.266 272 G HA3 -0.334 3.626 3.960 0.000 0.000 0.266 272 G C 0.364 174.719 174.900 -0.909 0.000 0.982 272 G CA 0.369 44.975 45.100 -0.824 0.000 0.670 272 G HN 0.599 nan 8.290 nan 0.000 0.533 273 K N 0.911 120.998 120.400 -0.522 0.000 3.006 273 K HA 0.421 4.741 4.320 0.000 0.000 0.262 273 K C 0.074 176.553 176.600 -0.202 0.000 1.289 273 K CA -0.600 55.511 56.287 -0.293 0.000 1.245 273 K CB -0.579 31.831 32.500 -0.149 0.000 1.614 273 K HN 0.378 nan 8.250 nan 0.000 0.322 274 Y N 0.864 121.173 120.300 0.016 0.000 2.729 274 Y HA 0.061 4.611 4.550 0.000 0.000 0.331 274 Y C -1.762 174.145 175.900 0.012 0.000 1.208 274 Y CA -2.597 55.524 58.100 0.035 0.000 1.521 274 Y CB -0.507 37.993 38.460 0.067 0.000 1.233 274 Y HN 0.318 nan 8.280 nan 0.000 0.539 275 P HA 0.193 nan 4.420 nan 0.000 0.276 275 P C -0.429 176.892 177.300 0.034 0.000 1.230 275 P CA -0.327 62.769 63.100 -0.006 0.000 0.776 275 P CB 1.302 33.026 31.700 0.041 0.000 0.888 276 S N 1.841 117.429 115.700 -0.186 0.000 2.566 276 S HA 0.709 5.179 4.470 0.000 0.000 0.298 276 S C -1.691 172.797 174.600 -0.187 0.000 1.083 276 S CA -0.533 57.649 58.200 -0.031 0.000 0.978 276 S CB 0.655 63.856 63.200 0.002 0.000 1.073 276 S HN 0.341 nan 8.310 nan 0.000 0.491 277 W N 1.663 123.073 121.300 0.183 0.000 2.998 277 W HA 0.324 4.984 4.660 0.000 0.000 0.335 277 W C -0.864 175.790 176.519 0.224 0.000 1.110 277 W CA -0.550 56.942 57.345 0.246 0.000 1.230 277 W CB 1.910 31.578 29.460 0.347 0.000 1.405 277 W HN 0.453 nan 8.180 nan 0.000 0.493 278 T N 3.165 117.968 114.554 0.415 0.000 2.799 278 T HA 0.341 4.691 4.350 0.000 0.000 0.286 278 T C -0.765 174.086 174.700 0.253 0.000 0.973 278 T CA -0.187 62.050 62.100 0.228 0.000 1.035 278 T CB 1.051 69.992 68.868 0.122 0.000 0.932 278 T HN 0.159 nan 8.240 nan 0.000 0.469 279 F N 3.601 123.532 119.950 -0.032 0.000 2.410 279 F HA 0.541 5.068 4.527 0.000 0.000 0.349 279 F C -0.876 174.835 175.800 -0.149 0.000 1.117 279 F CA -0.492 57.561 58.000 0.089 0.000 1.104 279 F CB 0.545 39.730 39.000 0.308 0.000 1.122 279 F HN 0.538 nan 8.300 nan 0.000 0.483 280 Y N 5.215 125.433 120.300 -0.136 0.000 2.576 280 Y HA 0.662 5.212 4.550 0.000 0.000 0.346 280 Y C -0.641 175.213 175.900 -0.077 0.000 1.018 280 Y CA -1.374 56.717 58.100 -0.016 0.000 1.050 280 Y CB 1.857 40.374 38.460 0.095 0.000 1.280 280 Y HN 0.413 nan 8.280 nan 0.000 0.474 281 I N -1.014 119.687 120.570 0.218 0.000 2.656 281 I HA 0.549 4.719 4.170 0.000 0.000 0.292 281 I C -1.344 174.862 176.117 0.150 0.000 1.144 281 I CA -1.070 60.290 61.300 0.100 0.000 1.038 281 I CB 2.212 40.203 38.000 -0.015 0.000 1.244 281 I HN 0.474 nan 8.210 nan 0.000 0.420 282 Q N 3.793 123.707 119.800 0.190 0.000 2.303 282 Q HA 0.616 4.956 4.340 0.000 0.000 0.257 282 Q C -1.123 175.002 176.000 0.209 0.000 0.941 282 Q CA -0.801 55.162 55.803 0.267 0.000 0.931 282 Q CB 2.354 31.384 28.738 0.487 0.000 1.215 282 Q HN 0.651 nan 8.270 nan 0.000 0.437 283 V N 4.509 124.461 119.914 0.063 0.000 2.427 283 V HA 0.440 4.560 4.120 0.000 0.000 0.286 283 V C -0.166 175.896 176.094 -0.053 0.000 1.034 283 V CA -0.449 61.809 62.300 -0.070 0.000 0.893 283 V CB 1.458 33.063 31.823 -0.364 0.000 0.982 283 V HN 0.785 nan 8.190 nan 0.000 0.452 284 M N 5.139 124.674 119.600 -0.108 0.000 2.204 284 M HA 0.444 4.924 4.480 0.000 0.000 0.293 284 M C 0.042 176.320 176.300 -0.037 0.000 0.994 284 M CA -0.353 54.812 55.300 -0.226 0.000 0.925 284 M CB 2.084 34.178 32.600 -0.843 0.000 1.577 284 M HN 0.881 nan 8.290 nan 0.000 0.439 285 T N 1.008 115.559 114.554 -0.006 0.000 2.816 285 T HA 0.284 4.634 4.350 0.000 0.000 0.282 285 T C 0.884 175.686 174.700 0.170 0.000 0.993 285 T CA -0.405 61.697 62.100 0.003 0.000 0.994 285 T CB 0.506 69.373 68.868 -0.002 0.000 1.025 285 T HN 0.525 nan 8.240 nan 0.000 0.529 286 F N 1.273 121.166 119.950 -0.095 0.000 2.202 286 F HA -0.052 4.475 4.527 0.000 0.000 0.301 286 F C 2.375 178.194 175.800 0.030 0.000 1.082 286 F CA 0.527 58.509 58.000 -0.030 0.000 1.313 286 F CB -1.325 37.638 39.000 -0.061 0.000 1.024 286 F HN 0.591 nan 8.300 nan 0.000 0.495 287 N N 0.634 119.455 118.700 0.202 0.000 2.051 287 N HA -0.185 4.555 4.740 0.000 0.000 0.192 287 N C 1.837 177.406 175.510 0.098 0.000 1.049 287 N CA 1.492 54.614 53.050 0.120 0.000 0.845 287 N CB -0.807 37.727 38.487 0.078 0.000 1.031 287 N HN 0.448 nan 8.380 nan 0.000 0.425 288 Q N 0.875 120.728 119.800 0.089 0.000 2.297 288 Q HA 0.018 4.358 4.340 0.000 0.000 0.208 288 Q C 1.919 177.951 176.000 0.054 0.000 0.981 288 Q CA 1.279 57.135 55.803 0.088 0.000 0.876 288 Q CB -0.351 28.463 28.738 0.127 0.000 0.921 288 Q HN 0.316 nan 8.270 nan 0.000 0.446 289 A N 1.292 124.147 122.820 0.058 0.000 2.024 289 A HA -0.232 4.088 4.320 0.000 0.000 0.220 289 A C 1.761 179.364 177.584 0.031 0.000 1.164 289 A CA 1.725 53.775 52.037 0.022 0.000 0.643 289 A CB -0.215 18.933 19.000 0.246 0.000 0.806 289 A HN 0.404 nan 8.150 nan 0.000 0.451 290 E N -1.252 118.988 120.200 0.068 0.000 2.079 290 E HA -0.055 4.295 4.350 0.000 0.000 0.191 290 E C 2.305 178.943 176.600 0.062 0.000 0.961 290 E CA 1.140 57.575 56.400 0.057 0.000 0.823 290 E CB -0.182 29.544 29.700 0.045 0.000 0.789 290 E HN 0.723 nan 8.360 nan 0.000 0.459 291 T N -0.302 114.290 114.554 0.064 0.000 2.778 291 T HA -0.234 4.116 4.350 0.000 0.000 0.269 291 T C 0.781 175.514 174.700 0.054 0.000 1.050 291 T CA 0.282 62.409 62.100 0.044 0.000 1.137 291 T CB -0.630 68.267 68.868 0.048 0.000 0.860 291 T HN 0.026 nan 8.240 nan 0.000 0.468 292 F N 4.996 124.900 119.950 -0.077 0.000 2.604 292 F HA 0.145 4.672 4.527 0.000 0.000 0.390 292 F C -1.085 174.621 175.800 -0.158 0.000 1.053 292 F CA -2.250 55.687 58.000 -0.106 0.000 1.256 292 F CB 0.708 39.624 39.000 -0.141 0.000 0.996 292 F HN 0.053 nan 8.300 nan 0.000 0.564 293 P HA -0.086 nan 4.420 nan 0.000 0.230 293 P C -0.243 176.476 177.300 -0.969 0.000 1.158 293 P CA 1.321 63.899 63.100 -0.870 0.000 0.769 293 P CB 0.028 31.064 31.700 -1.106 0.000 0.807 294 F N -0.832 118.830 119.950 -0.480 0.000 2.900 294 F HA 0.414 4.941 4.527 0.000 0.000 0.375 294 F C 0.784 176.682 175.800 0.163 0.000 1.258 294 F CA -1.503 56.422 58.000 -0.125 0.000 1.094 294 F CB -0.593 38.347 39.000 -0.099 0.000 1.505 294 F HN -0.366 nan 8.300 nan 0.000 0.510 295 N N 2.682 121.633 118.700 0.419 0.000 2.414 295 N HA 0.282 5.022 4.740 0.000 0.000 0.256 295 N C -2.043 173.552 175.510 0.143 0.000 1.029 295 N CA -2.538 50.644 53.050 0.219 0.000 0.948 295 N CB 1.100 39.683 38.487 0.161 0.000 1.102 295 N HN 0.072 nan 8.380 nan 0.000 0.496 296 P HA -0.046 nan 4.420 nan 0.000 0.228 296 P C -0.079 176.802 177.300 -0.698 0.000 1.151 296 P CA 0.983 63.723 63.100 -0.600 0.000 0.770 296 P CB -0.084 31.017 31.700 -0.998 0.000 0.786 297 F N -1.112 118.808 119.950 -0.052 0.000 2.654 297 F HA 0.275 4.802 4.527 0.000 0.000 0.303 297 F C 0.787 176.542 175.800 -0.075 0.000 1.099 297 F CA -1.228 56.692 58.000 -0.132 0.000 1.270 297 F CB -0.377 38.529 39.000 -0.157 0.000 1.024 297 F HN -0.187 nan 8.300 nan 0.000 0.548 298 D N 1.753 122.183 120.400 0.050 0.000 2.339 298 D HA 0.026 4.666 4.640 0.000 0.000 0.256 298 D C 1.178 177.463 176.300 -0.025 0.000 1.214 298 D CA 0.101 54.130 54.000 0.048 0.000 0.877 298 D CB 1.201 42.041 40.800 0.068 0.000 1.111 298 D HN 0.127 nan 8.370 nan 0.000 0.478 299 L N 4.196 125.411 121.223 -0.013 0.000 2.456 299 L HA -0.065 4.276 4.340 0.000 0.000 0.224 299 L C 1.836 178.641 176.870 -0.109 0.000 1.148 299 L CA 1.383 56.180 54.840 -0.072 0.000 0.825 299 L CB -0.528 41.529 42.059 -0.002 0.000 0.937 299 L HN 0.515 nan 8.230 nan 0.000 0.450 300 T N -3.496 111.013 114.554 -0.075 0.000 3.251 300 T HA 0.244 4.594 4.350 0.000 0.000 0.259 300 T C 0.323 174.965 174.700 -0.097 0.000 0.998 300 T CA -0.489 61.546 62.100 -0.109 0.000 0.905 300 T CB -0.194 68.648 68.868 -0.042 0.000 1.067 300 T HN 0.054 nan 8.240 nan 0.000 0.569 301 K N 1.307 121.632 120.400 -0.124 0.000 2.502 301 K HA 0.626 4.946 4.320 0.000 0.000 0.257 301 K C -0.843 175.716 176.600 -0.069 0.000 0.938 301 K CA -0.839 55.409 56.287 -0.065 0.000 0.819 301 K CB 2.911 35.399 32.500 -0.020 0.000 1.333 301 K HN 0.149 nan 8.250 nan 0.000 0.434 302 V N -1.748 118.193 119.914 0.045 0.000 2.881 302 V HA 0.637 4.757 4.120 0.000 0.000 0.316 302 V C -1.303 174.986 176.094 0.325 0.000 1.070 302 V CA -0.796 61.525 62.300 0.034 0.000 0.976 302 V CB 1.659 33.484 31.823 0.004 0.000 1.038 302 V HN 0.646 nan 8.190 nan 0.000 0.446 303 W N 2.596 123.879 121.300 -0.028 0.000 2.311 303 W HA 0.574 5.234 4.660 0.000 0.000 0.317 303 W C -2.439 174.101 176.519 0.035 0.000 1.065 303 W CA -2.674 54.658 57.345 -0.021 0.000 1.364 303 W CB 0.145 29.455 29.460 -0.251 0.000 1.233 303 W HN 0.460 nan 8.180 nan 0.000 0.409 304 P HA -0.072 nan 4.420 nan 0.000 0.261 304 P C 0.578 178.004 177.300 0.209 0.000 1.183 304 P CA 0.634 63.900 63.100 0.277 0.000 0.761 304 P CB 0.545 32.425 31.700 0.300 0.000 0.785 305 H N 2.154 121.333 119.070 0.181 0.000 2.518 305 H HA -0.138 4.418 4.556 0.000 0.000 0.289 305 H C 1.776 177.145 175.328 0.069 0.000 1.051 305 H CA 1.266 57.379 56.048 0.108 0.000 1.280 305 H CB 0.070 29.855 29.762 0.039 0.000 1.380 305 H HN 0.418 nan 8.280 nan 0.000 0.566 306 K N 0.264 120.760 120.400 0.161 0.000 2.031 306 K HA -0.066 4.254 4.320 0.000 0.000 0.205 306 K C 1.004 177.578 176.600 -0.043 0.000 1.049 306 K CA 1.288 57.612 56.287 0.062 0.000 0.939 306 K CB 0.023 32.556 32.500 0.055 0.000 0.717 306 K HN 0.435 nan 8.250 nan 0.000 0.438 307 D N -0.102 120.224 120.400 -0.123 0.000 2.249 307 D HA -0.032 4.608 4.640 0.000 0.000 0.205 307 D C -0.027 175.784 176.300 -0.815 0.000 0.962 307 D CA 0.818 54.518 54.000 -0.499 0.000 0.860 307 D CB 0.217 40.628 40.800 -0.648 0.000 0.955 307 D HN 0.237 nan 8.370 nan 0.000 0.505 308 Y N 0.985 121.284 120.300 -0.003 0.000 2.705 308 Y HA 0.281 4.831 4.550 0.000 0.000 0.355 308 Y C -2.354 173.565 175.900 0.030 0.000 1.039 308 Y CA -2.397 55.690 58.100 -0.021 0.000 1.233 308 Y CB 1.300 39.709 38.460 -0.086 0.000 1.103 308 Y HN -0.160 nan 8.280 nan 0.000 0.624 309 P HA 0.092 nan 4.420 nan 0.000 0.271 309 P C -0.155 177.228 177.300 0.137 0.000 1.218 309 P CA -0.170 63.008 63.100 0.130 0.000 0.780 309 P CB 1.555 33.306 31.700 0.084 0.000 0.901 310 L N 2.401 123.696 121.223 0.121 0.000 2.461 310 L HA 0.194 4.534 4.340 0.000 0.000 0.272 310 L C 0.787 177.768 176.870 0.185 0.000 1.197 310 L CA 0.180 55.088 54.840 0.113 0.000 0.836 310 L CB -0.393 41.601 42.059 -0.110 0.000 1.105 310 L HN 0.262 nan 8.230 nan 0.000 0.477 311 I N 3.966 124.694 120.570 0.264 0.000 2.411 311 I HA 0.299 4.469 4.170 0.000 0.000 0.284 311 I C -2.101 174.172 176.117 0.261 0.000 1.012 311 I CA -1.910 59.534 61.300 0.241 0.000 1.119 311 I CB 1.713 39.817 38.000 0.173 0.000 1.261 311 I HN 0.379 nan 8.210 nan 0.000 0.448 312 P HA 0.007 nan 4.420 nan 0.000 0.264 312 P C 0.189 177.407 177.300 -0.136 0.000 1.183 312 P CA 0.214 63.194 63.100 -0.199 0.000 0.763 312 P CB 1.563 32.911 31.700 -0.587 0.000 0.807 313 V N 1.773 121.662 119.914 -0.041 0.000 3.054 313 V HA 0.458 4.578 4.120 0.000 0.000 0.227 313 V C 1.086 177.314 176.094 0.223 0.000 1.252 313 V CA 1.298 63.712 62.300 0.189 0.000 1.279 313 V CB -0.056 32.021 31.823 0.423 0.000 1.118 313 V HN 0.816 nan 8.190 nan 0.000 0.504 314 G N -0.234 108.711 108.800 0.243 0.000 2.578 314 G HA2 0.577 4.537 3.960 0.000 0.000 0.302 314 G HA3 0.577 4.537 3.960 0.000 0.000 0.302 314 G C -2.017 172.938 174.900 0.092 0.000 1.243 314 G CA -0.384 44.759 45.100 0.072 0.000 0.843 314 G HN 0.091 nan 8.290 nan 0.000 0.486 315 K N -0.975 119.395 120.400 -0.050 0.000 2.328 315 K HA 0.816 5.136 4.320 0.000 0.000 0.246 315 K C -1.624 175.025 176.600 0.081 0.000 0.955 315 K CA -0.696 55.625 56.287 0.057 0.000 0.817 315 K CB 1.823 34.332 32.500 0.015 0.000 1.208 315 K HN 0.321 nan 8.250 nan 0.000 0.432 316 L N 3.129 124.468 121.223 0.193 0.000 2.349 316 L HA 0.568 4.908 4.340 0.000 0.000 0.278 316 L C -1.483 175.460 176.870 0.122 0.000 0.996 316 L CA -0.633 54.318 54.840 0.185 0.000 0.825 316 L CB 1.706 43.963 42.059 0.330 0.000 1.243 316 L HN 0.402 nan 8.230 nan 0.000 0.412 317 V N 5.247 125.066 119.914 -0.157 0.000 2.735 317 V HA 0.537 4.657 4.120 0.000 0.000 0.310 317 V C -0.387 175.696 176.094 -0.018 0.000 1.061 317 V CA -0.746 61.486 62.300 -0.113 0.000 0.913 317 V CB 2.183 33.782 31.823 -0.372 0.000 1.005 317 V HN 0.456 nan 8.190 nan 0.000 0.428 318 L N 4.297 125.614 121.223 0.156 0.000 2.318 318 L HA 0.524 4.864 4.340 0.000 0.000 0.277 318 L C 0.452 177.411 176.870 0.149 0.000 1.008 318 L CA -0.142 54.803 54.840 0.175 0.000 0.846 318 L CB 1.024 43.254 42.059 0.285 0.000 1.220 318 L HN 0.955 nan 8.230 nan 0.000 0.423 319 N N 2.821 121.531 118.700 0.016 0.000 2.351 319 N HA 0.249 4.989 4.740 0.000 0.000 0.254 319 N C -0.052 175.428 175.510 -0.051 0.000 1.241 319 N CA -0.713 52.178 53.050 -0.266 0.000 0.883 319 N CB 0.907 38.887 38.487 -0.845 0.000 1.202 319 N HN 0.478 nan 8.380 nan 0.000 0.512 320 R N 0.660 121.227 120.500 0.112 0.000 2.572 320 R HA 0.197 4.537 4.340 0.000 0.000 0.273 320 R C -1.567 174.861 176.300 0.213 0.000 1.168 320 R CA -0.430 55.754 56.100 0.139 0.000 1.021 320 R CB 1.141 31.516 30.300 0.126 0.000 1.249 320 R HN 0.219 nan 8.270 nan 0.000 0.423 321 N N 3.458 122.217 118.700 0.097 0.000 2.381 321 N HA 0.307 5.047 4.740 0.000 0.000 0.254 321 N C -2.419 173.274 175.510 0.306 0.000 1.264 321 N CA -1.265 51.845 53.050 0.101 0.000 0.942 321 N CB 0.648 38.962 38.487 -0.288 0.000 1.190 321 N HN 0.310 nan 8.380 nan 0.000 0.495 322 P HA 0.087 nan 4.420 nan 0.000 0.276 322 P C 0.129 177.628 177.300 0.330 0.000 1.244 322 P CA -0.363 63.009 63.100 0.455 0.000 0.801 322 P CB 1.001 32.977 31.700 0.460 0.000 1.006 323 V N 0.059 120.110 119.914 0.228 0.000 2.500 323 V HA 0.031 4.151 4.120 0.000 0.000 0.243 323 V C 0.936 177.160 176.094 0.217 0.000 1.039 323 V CA 1.326 63.747 62.300 0.202 0.000 1.053 323 V CB -0.582 31.315 31.823 0.123 0.000 0.695 323 V HN 0.650 nan 8.190 nan 0.000 0.463 324 N N -1.319 117.505 118.700 0.207 0.000 2.461 324 N HA 0.154 4.894 4.740 0.000 0.000 0.284 324 N C 0.138 175.806 175.510 0.262 0.000 1.049 324 N CA -0.374 52.806 53.050 0.218 0.000 0.889 324 N CB 2.030 40.621 38.487 0.174 0.000 1.365 324 N HN 0.182 nan 8.380 nan 0.000 0.499 325 Y N 4.290 124.703 120.300 0.188 0.000 2.097 325 Y HA -0.222 4.328 4.550 0.000 0.000 0.282 325 Y C 1.843 177.856 175.900 0.188 0.000 1.152 325 Y CA 1.826 60.037 58.100 0.184 0.000 1.136 325 Y CB -0.240 38.314 38.460 0.157 0.000 0.975 325 Y HN 0.677 nan 8.280 nan 0.000 0.498 326 F N 0.229 120.294 119.950 0.192 0.000 2.095 326 F HA -0.224 4.303 4.527 0.000 0.000 0.298 326 F C 2.300 178.105 175.800 0.010 0.000 1.104 326 F CA 1.815 59.870 58.000 0.092 0.000 1.232 326 F CB -0.736 38.341 39.000 0.127 0.000 0.987 326 F HN 0.112 nan 8.300 nan 0.000 0.475 327 A N -0.118 122.845 122.820 0.237 0.000 1.855 327 A HA -0.162 4.158 4.320 0.000 0.000 0.215 327 A C 2.051 179.642 177.584 0.013 0.000 1.191 327 A CA 1.860 53.974 52.037 0.128 0.000 0.613 327 A CB -0.786 18.314 19.000 0.166 0.000 0.829 327 A HN 0.527 nan 8.150 nan 0.000 0.442 328 E N -1.127 119.102 120.200 0.047 0.000 2.318 328 E HA 0.068 4.418 4.350 0.000 0.000 0.193 328 E C 1.624 178.236 176.600 0.020 0.000 0.998 328 E CA 0.743 57.213 56.400 0.115 0.000 0.859 328 E CB 0.252 30.123 29.700 0.285 0.000 0.812 328 E HN 0.399 nan 8.360 nan 0.000 0.492 329 V N 0.180 119.962 119.914 -0.220 0.000 2.735 329 V HA -0.067 4.053 4.120 0.000 0.000 0.234 329 V C 1.980 177.815 176.094 -0.431 0.000 1.121 329 V CA 0.846 62.899 62.300 -0.412 0.000 1.160 329 V CB -0.070 31.242 31.823 -0.852 0.000 0.908 329 V HN 0.040 nan 8.190 nan 0.000 0.495 330 E N 0.463 120.309 120.200 -0.590 0.000 2.267 330 E HA -0.232 4.118 4.350 0.000 0.000 0.197 330 E C 2.002 178.355 176.600 -0.412 0.000 0.998 330 E CA 1.542 57.698 56.400 -0.407 0.000 0.830 330 E CB -0.066 29.425 29.700 -0.349 0.000 0.751 330 E HN 0.623 nan 8.360 nan 0.000 0.491 331 Q N -0.624 118.922 119.800 -0.423 0.000 2.352 331 Q HA 0.210 4.550 4.340 0.000 0.000 0.212 331 Q C 0.269 176.143 176.000 -0.210 0.000 0.888 331 Q CA -0.328 55.276 55.803 -0.330 0.000 0.934 331 Q CB 0.463 29.008 28.738 -0.321 0.000 1.093 331 Q HN 0.340 nan 8.270 nan 0.000 0.523 332 I N 1.208 121.658 120.570 -0.199 0.000 2.648 332 I HA 0.080 4.250 4.170 0.000 0.000 0.284 332 I C -0.714 175.213 176.117 -0.317 0.000 1.153 332 I CA -0.038 61.107 61.300 -0.259 0.000 1.426 332 I CB 0.582 38.422 38.000 -0.266 0.000 1.381 332 I HN -0.055 nan 8.210 nan 0.000 0.571 333 A N 7.367 129.888 122.820 -0.497 0.000 2.371 333 A HA 0.738 5.058 4.320 0.000 0.000 0.311 333 A C -1.383 175.811 177.584 -0.649 0.000 1.068 333 A CA -0.435 51.255 52.037 -0.578 0.000 0.744 333 A CB 0.673 19.098 19.000 -0.959 0.000 1.239 333 A HN 0.593 nan 8.150 nan 0.000 0.435 334 F N 1.330 121.189 119.950 -0.151 0.000 2.482 334 F HA 0.450 4.978 4.527 0.000 0.000 0.331 334 F C -0.295 175.565 175.800 0.100 0.000 1.115 334 F CA -0.463 57.501 58.000 -0.061 0.000 0.955 334 F CB 2.273 41.223 39.000 -0.083 0.000 1.136 334 F HN 0.429 nan 8.300 nan 0.000 0.452 335 D N 4.923 125.412 120.400 0.148 0.000 2.481 335 D HA 0.250 4.890 4.640 0.000 0.000 0.246 335 D C -2.050 174.224 176.300 -0.043 0.000 1.109 335 D CA -1.515 52.548 54.000 0.106 0.000 0.845 335 D CB 2.252 43.143 40.800 0.152 0.000 1.160 335 D HN 0.164 nan 8.370 nan 0.000 0.534 336 P HA -0.077 nan 4.420 nan 0.000 0.226 336 P C 1.091 178.382 177.300 -0.014 0.000 1.153 336 P CA 0.730 63.733 63.100 -0.163 0.000 0.777 336 P CB 0.359 31.863 31.700 -0.328 0.000 0.794 337 S N -0.871 114.828 115.700 -0.002 0.000 2.428 337 S HA -0.099 4.372 4.470 0.000 0.000 0.230 337 S C 0.957 175.592 174.600 0.058 0.000 1.014 337 S CA 0.474 58.702 58.200 0.047 0.000 0.957 337 S CB -1.279 61.961 63.200 0.065 0.000 0.784 337 S HN 0.329 nan 8.310 nan 0.000 0.499 338 N N 2.097 120.832 118.700 0.057 0.000 2.543 338 N HA 0.134 4.874 4.740 0.000 0.000 0.289 338 N C -0.928 174.654 175.510 0.121 0.000 1.223 338 N CA 0.216 53.304 53.050 0.063 0.000 1.080 338 N CB -0.212 38.300 38.487 0.042 0.000 1.450 338 N HN 0.367 nan 8.380 nan 0.000 0.501 339 M N 2.849 122.480 119.600 0.052 0.000 2.134 339 M HA 0.376 4.856 4.480 0.000 0.000 0.310 339 M C -2.354 173.863 176.300 -0.138 0.000 0.966 339 M CA -1.787 53.490 55.300 -0.039 0.000 0.922 339 M CB 1.900 34.494 32.600 -0.010 0.000 1.537 339 M HN 0.126 nan 8.290 nan 0.000 0.424 340 P HA 0.390 nan 4.420 nan 0.000 0.276 340 P C -2.776 174.388 177.300 -0.227 0.000 1.252 340 P CA -1.496 61.464 63.100 -0.233 0.000 0.802 340 P CB -0.662 30.868 31.700 -0.283 0.000 1.035 341 P HA 0.053 nan 4.420 nan 0.000 0.260 341 P C 0.975 178.201 177.300 -0.124 0.000 1.172 341 P CA 1.543 64.582 63.100 -0.100 0.000 0.760 341 P CB -0.383 31.275 31.700 -0.070 0.000 0.773 342 G N 2.715 111.468 108.800 -0.078 0.000 2.316 342 G HA2 -0.163 3.797 3.960 0.000 0.000 0.203 342 G HA3 -0.163 3.797 3.960 0.000 0.000 0.203 342 G C -0.078 174.789 174.900 -0.054 0.000 0.999 342 G CA -0.404 44.663 45.100 -0.055 0.000 0.649 342 G HN 0.487 nan 8.290 nan 0.000 0.489 343 I N 1.355 121.848 120.570 -0.128 0.000 2.466 343 I HA 0.607 4.777 4.170 0.000 0.000 0.289 343 I C -0.193 175.915 176.117 -0.016 0.000 1.026 343 I CA -0.668 60.573 61.300 -0.097 0.000 1.078 343 I CB 1.988 39.773 38.000 -0.358 0.000 1.249 343 I HN 0.125 nan 8.210 nan 0.000 0.429 344 E N 3.057 123.324 120.200 0.111 0.000 2.440 344 E HA 0.785 5.135 4.350 0.000 0.000 0.263 344 E C -0.666 176.101 176.600 0.279 0.000 0.938 344 E CA -0.949 55.545 56.400 0.156 0.000 0.831 344 E CB 2.182 31.972 29.700 0.150 0.000 1.456 344 E HN 0.622 nan 8.360 nan 0.000 0.427 345 A N 0.560 123.515 122.820 0.226 0.000 2.388 345 A HA 0.694 5.014 4.320 0.000 0.000 0.280 345 A C -0.173 177.488 177.584 0.129 0.000 1.377 345 A CA 0.099 52.259 52.037 0.205 0.000 0.863 345 A CB 0.836 19.892 19.000 0.093 0.000 1.416 345 A HN 0.452 nan 8.150 nan 0.000 0.517 346 S N -2.075 113.605 115.700 -0.033 0.000 2.638 346 S HA 0.609 5.079 4.470 0.000 0.000 0.274 346 S C -2.738 171.671 174.600 -0.319 0.000 1.157 346 S CA -0.873 57.236 58.200 -0.151 0.000 0.826 346 S CB 1.164 64.248 63.200 -0.194 0.000 1.139 346 S HN 0.232 nan 8.310 nan 0.000 0.474 347 P HA 0.068 nan 4.420 nan 0.000 0.236 347 P C -0.313 176.761 177.300 -0.378 0.000 1.172 347 P CA 0.514 63.305 63.100 -0.515 0.000 0.759 347 P CB -0.404 30.874 31.700 -0.703 0.000 0.843 348 D N 0.421 120.628 120.400 -0.322 0.000 2.451 348 D HA -0.054 4.586 4.640 0.000 0.000 0.254 348 D C 1.110 177.337 176.300 -0.121 0.000 1.204 348 D CA 0.422 54.350 54.000 -0.120 0.000 0.896 348 D CB 0.608 41.334 40.800 -0.124 0.000 1.136 348 D HN 0.001 nan 8.370 nan 0.000 0.499 349 K N 3.378 123.752 120.400 -0.043 0.000 2.001 349 K HA -0.174 4.146 4.320 0.000 0.000 0.214 349 K C 2.110 178.683 176.600 -0.045 0.000 1.050 349 K CA 1.282 57.552 56.287 -0.028 0.000 0.934 349 K CB -0.092 32.426 32.500 0.031 0.000 0.718 349 K HN 0.528 nan 8.250 nan 0.000 0.443 350 M N 0.525 120.119 119.600 -0.009 0.000 2.192 350 M HA -0.191 4.289 4.480 0.000 0.000 0.259 350 M C 2.343 178.533 176.300 -0.183 0.000 1.071 350 M CA 1.323 56.623 55.300 0.001 0.000 1.082 350 M CB -0.802 31.884 32.600 0.144 0.000 1.373 350 M HN 0.218 nan 8.290 nan 0.000 0.408 351 L N 0.253 121.213 121.223 -0.438 0.000 2.162 351 L HA -0.074 4.266 4.340 0.000 0.000 0.205 351 L C 2.404 179.096 176.870 -0.297 0.000 1.086 351 L CA 1.468 55.889 54.840 -0.699 0.000 0.778 351 L CB -0.587 40.930 42.059 -0.903 0.000 0.928 351 L HN 0.176 nan 8.230 nan 0.000 0.446 352 Q N 0.174 119.857 119.800 -0.195 0.000 2.135 352 Q HA -0.121 4.219 4.340 0.000 0.000 0.204 352 Q C 2.048 178.024 176.000 -0.041 0.000 0.981 352 Q CA 1.684 57.425 55.803 -0.103 0.000 0.856 352 Q CB -0.692 27.989 28.738 -0.095 0.000 0.902 352 Q HN 0.689 nan 8.270 nan 0.000 0.425 353 G N 0.118 108.898 108.800 -0.033 0.000 2.511 353 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 353 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 353 G C 1.546 176.493 174.900 0.079 0.000 1.133 353 G CA -0.000 45.123 45.100 0.038 0.000 0.792 353 G HN 0.218 nan 8.290 nan 0.000 0.539 354 R N -0.440 120.061 120.500 0.002 0.000 2.193 354 R HA 0.226 4.566 4.340 0.000 0.000 0.213 354 R C 2.300 178.644 176.300 0.074 0.000 1.055 354 R CA 0.113 56.247 56.100 0.058 0.000 0.995 354 R CB -0.207 30.042 30.300 -0.084 0.000 0.893 354 R HN 0.321 nan 8.270 nan 0.000 0.459 355 L N -0.320 120.930 121.223 0.044 0.000 2.265 355 L HA -0.170 4.170 4.340 0.000 0.000 0.215 355 L C 1.876 178.849 176.870 0.172 0.000 1.117 355 L CA 1.081 55.965 54.840 0.072 0.000 0.782 355 L CB -0.198 41.895 42.059 0.056 0.000 0.914 355 L HN 0.217 nan 8.230 nan 0.000 0.441 356 F N -0.215 119.762 119.950 0.045 0.000 2.480 356 F HA 0.218 4.745 4.527 0.000 0.000 0.280 356 F C 2.408 178.248 175.800 0.067 0.000 1.002 356 F CA 0.617 58.647 58.000 0.050 0.000 1.325 356 F CB -0.412 38.600 39.000 0.020 0.000 1.134 356 F HN -0.113 nan 8.300 nan 0.000 0.646 357 A N 0.660 123.368 122.820 -0.187 0.000 1.915 357 A HA -0.276 4.044 4.320 0.000 0.000 0.220 357 A C 2.023 179.386 177.584 -0.368 0.000 1.198 357 A CA 2.452 54.271 52.037 -0.363 0.000 0.647 357 A CB -1.718 17.199 19.000 -0.139 0.000 0.825 357 A HN 0.601 nan 8.150 nan 0.000 0.456 358 Y N -0.093 120.030 120.300 -0.294 0.000 2.089 358 Y HA -0.077 4.473 4.550 0.000 0.000 0.282 358 Y C 0.033 175.748 175.900 -0.308 0.000 1.139 358 Y CA 1.809 59.715 58.100 -0.323 0.000 1.123 358 Y CB -1.860 36.552 38.460 -0.079 0.000 0.980 358 Y HN 0.278 nan 8.280 nan 0.000 0.493 359 P HA -0.147 nan 4.420 nan 0.000 0.216 359 P C 0.983 178.259 177.300 -0.040 0.000 1.150 359 P CA 2.156 65.353 63.100 0.163 0.000 0.837 359 P CB -0.024 31.783 31.700 0.179 0.000 0.786 360 D N -1.359 118.888 120.400 -0.255 0.000 2.084 360 D HA -0.158 4.482 4.640 0.000 0.000 0.194 360 D C 2.032 178.174 176.300 -0.263 0.000 0.990 360 D CA 1.712 55.511 54.000 -0.334 0.000 0.826 360 D CB -0.949 39.371 40.800 -0.801 0.000 0.971 360 D HN -0.053 nan 8.370 nan 0.000 0.453 361 T N -1.835 112.497 114.554 -0.370 0.000 2.881 361 T HA -0.152 4.198 4.350 0.000 0.000 0.270 361 T C 1.495 176.028 174.700 -0.279 0.000 1.068 361 T CA 1.537 63.449 62.100 -0.314 0.000 1.131 361 T CB -0.452 68.160 68.868 -0.426 0.000 0.871 361 T HN 0.340 nan 8.240 nan 0.000 0.479 362 H N -0.061 118.836 119.070 -0.289 0.000 2.428 362 H HA 0.137 4.694 4.556 0.000 0.000 0.296 362 H C 2.512 177.581 175.328 -0.431 0.000 1.062 362 H CA 0.918 56.656 56.048 -0.516 0.000 1.350 362 H CB 0.146 29.291 29.762 -1.030 0.000 1.403 362 H HN 0.240 nan 8.280 nan 0.000 0.533 363 R N -0.569 119.875 120.500 -0.093 0.000 2.237 363 R HA -0.114 4.226 4.340 0.000 0.000 0.219 363 R C 1.659 177.995 176.300 0.060 0.000 1.080 363 R CA 1.268 57.406 56.100 0.064 0.000 0.995 363 R CB -0.021 30.346 30.300 0.112 0.000 0.875 363 R HN 0.505 nan 8.270 nan 0.000 0.462 364 H N 0.024 119.055 119.070 -0.065 0.000 2.439 364 H HA 0.154 4.710 4.556 0.000 0.000 0.299 364 H C 2.099 177.400 175.328 -0.046 0.000 1.033 364 H CA 0.760 56.778 56.048 -0.049 0.000 1.348 364 H CB 0.234 29.956 29.762 -0.066 0.000 1.449 364 H HN -0.091 nan 8.280 nan 0.000 0.544 365 R N -0.127 120.202 120.500 -0.285 0.000 2.066 365 R HA 0.003 4.343 4.340 0.000 0.000 0.232 365 R C 1.575 177.758 176.300 -0.195 0.000 1.131 365 R CA 1.910 57.828 56.100 -0.302 0.000 0.955 365 R CB 0.011 30.235 30.300 -0.127 0.000 0.851 365 R HN 0.420 nan 8.270 nan 0.000 0.432 366 L N -1.648 119.500 121.223 -0.125 0.000 2.388 366 L HA 0.383 4.723 4.340 0.000 0.000 0.209 366 L C 0.717 177.589 176.870 0.004 0.000 1.061 366 L CA 0.225 55.031 54.840 -0.057 0.000 0.834 366 L CB 0.778 42.810 42.059 -0.045 0.000 1.029 366 L HN 0.458 nan 8.230 nan 0.000 0.473 367 G N -1.011 107.807 108.800 0.030 0.000 2.334 367 G HA2 -0.033 3.927 3.960 0.000 0.000 0.566 367 G HA3 -0.033 3.927 3.960 0.000 0.000 0.566 367 G C -2.692 172.307 174.900 0.166 0.000 1.413 367 G CA -0.741 44.400 45.100 0.070 0.000 0.993 367 G HN -0.264 nan 8.290 nan 0.000 0.642 368 P HA -0.057 nan 4.420 nan 0.000 0.216 368 P C 0.975 178.274 177.300 -0.001 0.000 1.150 368 P CA 1.200 64.354 63.100 0.090 0.000 0.843 368 P CB 0.133 31.851 31.700 0.029 0.000 0.787 369 N N -0.971 117.669 118.700 -0.098 0.000 2.451 369 N HA 0.051 4.791 4.740 0.000 0.000 0.264 369 N C 0.869 176.212 175.510 -0.279 0.000 1.167 369 N CA -0.205 52.623 53.050 -0.370 0.000 0.898 369 N CB -0.504 37.667 38.487 -0.527 0.000 1.176 369 N HN 0.365 nan 8.380 nan 0.000 0.507 370 Y N -0.902 119.321 120.300 -0.128 0.000 2.333 370 Y HA 0.014 4.564 4.550 0.000 0.000 0.290 370 Y C 1.482 177.338 175.900 -0.073 0.000 1.144 370 Y CA 0.650 58.698 58.100 -0.086 0.000 1.228 370 Y CB -0.525 37.885 38.460 -0.084 0.000 0.985 370 Y HN -0.006 nan 8.280 nan 0.000 0.542 371 L N 0.454 121.254 121.223 -0.705 0.000 2.700 371 L HA -0.095 4.245 4.340 0.000 0.000 0.240 371 L C 1.676 178.521 176.870 -0.041 0.000 1.162 371 L CA 0.824 55.410 54.840 -0.425 0.000 0.874 371 L CB -0.687 41.057 42.059 -0.526 0.000 1.001 371 L HN 0.515 nan 8.230 nan 0.000 0.447 372 H N -0.944 118.049 119.070 -0.129 0.000 2.553 372 H HA 0.191 4.747 4.556 0.000 0.000 0.276 372 H C 0.856 176.166 175.328 -0.029 0.000 0.979 372 H CA -0.556 55.453 56.048 -0.065 0.000 1.268 372 H CB 0.699 30.432 29.762 -0.048 0.000 1.450 372 H HN 0.172 nan 8.280 nan 0.000 0.527 373 I N 3.650 124.288 120.570 0.113 0.000 2.752 373 I HA -0.106 4.065 4.170 0.000 0.000 0.286 373 I C -1.434 174.710 176.117 0.045 0.000 1.180 373 I CA -1.198 60.143 61.300 0.068 0.000 1.404 373 I CB 0.586 38.618 38.000 0.053 0.000 1.389 373 I HN 0.046 nan 8.210 nan 0.000 0.549 374 P HA -0.321 nan 4.420 nan 0.000 0.221 374 P C 1.699 179.019 177.300 0.033 0.000 1.107 374 P CA 1.852 64.951 63.100 -0.001 0.000 0.986 374 P CB -0.233 31.442 31.700 -0.041 0.000 0.774 375 V N -1.398 118.534 119.914 0.030 0.000 2.439 375 V HA -0.271 3.849 4.120 0.000 0.000 0.253 375 V C 1.971 178.151 176.094 0.143 0.000 1.074 375 V CA 2.422 64.777 62.300 0.092 0.000 1.076 375 V CB -1.415 30.451 31.823 0.071 0.000 0.664 375 V HN 0.161 nan 8.190 nan 0.000 0.461 376 N N -0.515 118.223 118.700 0.062 0.000 2.402 376 N HA 0.032 4.772 4.740 0.000 0.000 0.174 376 N C 1.071 176.622 175.510 0.068 0.000 1.027 376 N CA 0.882 53.942 53.050 0.016 0.000 0.891 376 N CB -0.215 38.262 38.487 -0.017 0.000 1.016 376 N HN 0.608 nan 8.380 nan 0.000 0.439 377 C N 5.464 124.821 119.300 0.094 0.000 2.523 377 C HA 0.087 4.547 4.460 0.000 0.000 0.406 377 C C -1.809 173.285 174.990 0.173 0.000 1.449 377 C CA -1.167 57.910 59.018 0.097 0.000 1.588 377 C CB -0.192 27.594 27.740 0.078 0.000 2.514 377 C HN 0.252 nan 8.230 nan 0.000 0.606 378 P HA 0.086 nan 4.420 nan 0.000 0.230 378 P C 0.252 177.548 177.300 -0.007 0.000 1.791 378 P CA 0.095 63.226 63.100 0.053 0.000 1.020 378 P CB -0.760 30.932 31.700 -0.013 0.000 1.977 379 Y N 0.798 121.118 120.300 0.034 0.000 2.384 379 Y HA -0.105 4.445 4.550 0.000 0.000 0.289 379 Y C 1.652 177.540 175.900 -0.020 0.000 1.152 379 Y CA 0.784 58.866 58.100 -0.031 0.000 1.258 379 Y CB -0.845 37.558 38.460 -0.096 0.000 0.979 379 Y HN -0.080 nan 8.280 nan 0.000 0.549 380 R N 1.325 121.457 120.500 -0.613 0.000 2.313 380 R HA 0.394 4.734 4.340 0.000 0.000 0.199 380 R C 0.157 176.370 176.300 -0.145 0.000 0.958 380 R CA 0.637 56.519 56.100 -0.363 0.000 1.047 380 R CB -0.364 29.679 30.300 -0.428 0.000 0.955 380 R HN 0.515 nan 8.270 nan 0.000 0.481 381 A N 0.663 123.419 122.820 -0.107 0.000 2.483 381 A HA 0.693 5.013 4.320 0.000 0.000 0.286 381 A C -0.968 176.591 177.584 -0.042 0.000 1.207 381 A CA -0.771 51.227 52.037 -0.064 0.000 0.764 381 A CB 1.450 20.411 19.000 -0.065 0.000 1.341 381 A HN 0.083 nan 8.150 nan 0.000 0.428 382 R N 0.448 120.923 120.500 -0.042 0.000 2.310 382 R HA 0.519 4.859 4.340 0.000 0.000 0.316 382 R C -1.663 174.605 176.300 -0.052 0.000 1.004 382 R CA -0.217 55.858 56.100 -0.041 0.000 0.900 382 R CB 0.232 30.509 30.300 -0.039 0.000 1.152 382 R HN 0.442 nan 8.270 nan 0.000 0.513 383 V N 3.583 123.467 119.914 -0.051 0.000 2.446 383 V HA 0.547 4.667 4.120 0.000 0.000 0.276 383 V C 0.227 176.272 176.094 -0.082 0.000 1.030 383 V CA 0.170 62.433 62.300 -0.060 0.000 1.033 383 V CB 0.720 32.516 31.823 -0.045 0.000 0.993 383 V HN 0.859 nan 8.190 nan 0.000 0.477 384 A N 5.032 127.787 122.820 -0.109 0.000 2.684 384 A HA 0.731 5.051 4.320 0.000 0.000 0.289 384 A C -0.322 177.119 177.584 -0.240 0.000 1.139 384 A CA -0.730 51.210 52.037 -0.162 0.000 0.793 384 A CB 0.713 19.628 19.000 -0.141 0.000 1.334 384 A HN 0.933 nan 8.150 nan 0.000 0.408 385 N N -0.486 118.038 118.700 -0.293 0.000 3.513 385 N HA 0.568 5.308 4.740 0.000 0.000 0.351 385 N C -0.599 174.562 175.510 -0.581 0.000 1.624 385 N CA -0.655 52.175 53.050 -0.366 0.000 0.712 385 N CB 0.433 38.838 38.487 -0.137 0.000 2.106 385 N HN 0.184 nan 8.380 nan 0.000 0.649 386 Y N -0.866 119.402 120.300 -0.053 0.000 2.713 386 Y HA 0.399 4.949 4.550 0.000 0.000 0.269 386 Y C -0.338 175.566 175.900 0.008 0.000 1.106 386 Y CA -0.545 57.548 58.100 -0.012 0.000 1.174 386 Y CB 0.330 38.794 38.460 0.006 0.000 1.186 386 Y HN 0.213 nan 8.280 nan 0.000 0.555 387 Q N 1.475 121.314 119.800 0.066 0.000 2.243 387 Q HA 0.582 4.922 4.340 0.000 0.000 0.252 387 Q C -0.204 175.820 176.000 0.041 0.000 0.909 387 Q CA -0.606 55.228 55.803 0.053 0.000 0.922 387 Q CB 1.591 30.339 28.738 0.017 0.000 1.215 387 Q HN 0.193 nan 8.270 nan 0.000 0.427 388 R N 1.783 122.312 120.500 0.048 0.000 2.774 388 R HA 0.390 4.730 4.340 0.000 0.000 0.272 388 R C -0.855 175.467 176.300 0.035 0.000 1.000 388 R CA -0.720 55.407 56.100 0.044 0.000 0.906 388 R CB 1.379 31.713 30.300 0.056 0.000 1.227 388 R HN 0.708 nan 8.270 nan 0.000 0.468 389 D N -0.316 120.106 120.400 0.036 0.000 3.635 389 D HA -0.103 4.537 4.640 0.000 0.000 0.258 389 D C 0.062 176.371 176.300 0.015 0.000 1.899 389 D CA 2.091 56.109 54.000 0.030 0.000 1.163 389 D CB -0.788 40.029 40.800 0.028 0.000 0.848 389 D HN 0.942 nan 8.370 nan 0.000 1.044 390 G N -1.102 107.704 108.800 0.011 0.000 2.784 390 G HA2 0.244 4.204 3.960 0.000 0.000 0.686 390 G HA3 0.244 4.204 3.960 0.000 0.000 0.686 390 G C -2.871 172.030 174.900 0.002 0.000 1.156 390 G CA -0.434 44.664 45.100 -0.002 0.000 0.757 390 G HN 0.499 nan 8.290 nan 0.000 0.642 391 P HA 0.219 nan 4.420 nan 0.000 0.266 391 P C 0.830 178.138 177.300 0.014 0.000 1.193 391 P CA 0.316 63.423 63.100 0.012 0.000 0.770 391 P CB 0.319 32.027 31.700 0.013 0.000 0.836 392 M N -1.090 118.527 119.600 0.027 0.000 2.516 392 M HA -0.169 4.311 4.480 0.000 0.000 0.183 392 M C -0.121 176.224 176.300 0.076 0.000 0.928 392 M CA 0.254 55.581 55.300 0.046 0.000 0.573 392 M CB -2.479 30.147 32.600 0.044 0.000 1.126 392 M HN 0.476 nan 8.290 nan 0.000 0.859 393 C N 2.415 121.765 119.300 0.084 0.000 2.289 393 C HA 0.492 4.952 4.460 0.000 0.000 0.340 393 C C 1.030 176.118 174.990 0.163 0.000 1.152 393 C CA -0.559 58.550 59.018 0.152 0.000 1.650 393 C CB -0.284 27.517 27.740 0.101 0.000 2.203 393 C HN 0.629 nan 8.230 nan 0.000 0.511 394 M N 3.435 123.188 119.600 0.254 0.000 1.801 394 M HA 0.391 4.871 4.480 0.000 0.000 0.198 394 M C 0.780 177.000 176.300 -0.135 0.000 1.248 394 M CA 0.703 56.012 55.300 0.015 0.000 0.893 394 M CB -0.169 32.402 32.600 -0.048 0.000 1.199 394 M HN 0.860 nan 8.290 nan 0.000 0.482 395 Q N 0.572 120.258 119.800 -0.190 0.000 0.766 395 Q HA -0.209 4.131 4.340 0.000 0.000 0.364 395 Q C -0.186 175.763 176.000 -0.085 0.000 1.063 395 Q CA 1.905 57.605 55.803 -0.173 0.000 0.399 395 Q CB -1.112 27.458 28.738 -0.279 0.000 5.348 395 Q HN 0.906 nan 8.270 nan 0.000 0.398 396 D N 0.145 120.503 120.400 -0.070 0.000 2.463 396 D HA 0.166 4.806 4.640 0.000 0.000 0.224 396 D C 0.140 176.428 176.300 -0.020 0.000 1.174 396 D CA 0.381 54.359 54.000 -0.037 0.000 0.829 396 D CB -0.303 40.475 40.800 -0.036 0.000 0.993 396 D HN 0.539 nan 8.370 nan 0.000 0.497 397 N N 1.269 119.962 118.700 -0.011 0.000 2.681 397 N HA -0.292 4.448 4.740 0.000 0.000 0.250 397 N C -0.280 175.229 175.510 -0.001 0.000 1.133 397 N CA 1.263 54.324 53.050 0.019 0.000 0.732 397 N CB -1.196 37.308 38.487 0.028 0.000 1.107 397 N HN 0.547 nan 8.380 nan 0.000 0.559 398 Q N -3.514 116.271 119.800 -0.025 0.000 2.493 398 Q HA -0.168 4.173 4.340 0.000 0.000 0.260 398 Q C 0.765 176.746 176.000 -0.032 0.000 0.905 398 Q CA 1.356 57.134 55.803 -0.041 0.000 1.140 398 Q CB -1.512 27.193 28.738 -0.055 0.000 1.435 398 Q HN 0.944 nan 8.270 nan 0.000 0.581 399 G N -1.056 107.731 108.800 -0.022 0.000 2.591 399 G HA2 -0.260 3.700 3.960 0.000 0.000 0.278 399 G HA3 -0.260 3.700 3.960 0.000 0.000 0.278 399 G C 0.297 175.192 174.900 -0.009 0.000 1.293 399 G CA -0.132 44.958 45.100 -0.016 0.000 0.930 399 G HN 0.905 nan 8.290 nan 0.000 0.562 400 G N -0.054 108.741 108.800 -0.008 0.000 3.458 400 G HA2 0.709 4.669 3.960 0.000 0.000 0.256 400 G HA3 0.709 4.669 3.960 0.000 0.000 0.256 400 G C 0.304 175.200 174.900 -0.007 0.000 0.938 400 G CA 1.321 46.419 45.100 -0.004 0.000 1.890 400 G HN 1.702 nan 8.290 nan 0.000 0.639 401 A N 1.910 124.727 122.820 -0.005 0.000 2.320 401 A HA 0.867 5.187 4.320 0.000 0.000 0.334 401 A C -2.288 175.310 177.584 0.023 0.000 1.147 401 A CA -1.556 50.478 52.037 -0.005 0.000 0.820 401 A CB 0.965 19.946 19.000 -0.031 0.000 1.218 401 A HN 0.307 nan 8.150 nan 0.000 0.482 402 P HA 0.027 nan 4.420 nan 0.000 0.261 402 P C -0.309 177.101 177.300 0.184 0.000 1.173 402 P CA 0.533 63.656 63.100 0.039 0.000 0.760 402 P CB 0.060 31.716 31.700 -0.074 0.000 0.783 403 N N 1.958 120.826 118.700 0.279 0.000 2.535 403 N HA 0.245 4.985 4.740 0.000 0.000 0.294 403 N C -0.989 174.771 175.510 0.417 0.000 1.408 403 N CA -0.778 52.502 53.050 0.382 0.000 0.927 403 N CB -0.108 38.525 38.487 0.244 0.000 1.276 403 N HN 0.375 nan 8.380 nan 0.000 0.505 404 Y N -3.643 116.735 120.300 0.131 0.000 2.480 404 Y HA 0.514 5.064 4.550 0.000 0.000 0.329 404 Y C -2.172 173.517 175.900 -0.352 0.000 1.127 404 Y CA -1.731 56.303 58.100 -0.110 0.000 1.037 404 Y CB 0.591 39.041 38.460 -0.018 0.000 1.320 404 Y HN -0.007 nan 8.280 nan 0.000 0.446 405 Y N 5.905 125.884 120.300 -0.535 0.000 2.364 405 Y HA 0.761 5.311 4.550 0.000 0.000 0.340 405 Y C -2.242 173.566 175.900 -0.153 0.000 0.975 405 Y CA -2.551 55.226 58.100 -0.538 0.000 1.089 405 Y CB 1.592 39.643 38.460 -0.681 0.000 1.192 405 Y HN 0.766 nan 8.280 nan 0.000 0.454 406 P HA 0.466 nan 4.420 nan 0.000 0.293 406 P C -1.726 175.430 177.300 -0.240 0.000 1.304 406 P CA -0.597 62.131 63.100 -0.620 0.000 0.767 406 P CB 1.393 32.751 31.700 -0.571 0.000 1.247 407 N N -3.501 115.067 118.700 -0.219 0.000 2.935 407 N HA 0.205 4.945 4.740 0.000 0.000 0.248 407 N C -1.427 174.065 175.510 -0.030 0.000 1.276 407 N CA -0.792 52.213 53.050 -0.075 0.000 0.906 407 N CB 0.368 38.570 38.487 -0.475 0.000 1.564 407 N HN 0.143 nan 8.380 nan 0.000 0.500 408 S N 0.148 115.827 115.700 -0.035 0.000 2.560 408 S HA 0.395 4.865 4.470 0.000 0.000 0.227 408 S C -0.875 173.366 174.600 -0.598 0.000 1.280 408 S CA -0.518 57.509 58.200 -0.289 0.000 1.260 408 S CB -1.149 61.833 63.200 -0.364 0.000 1.002 408 S HN 0.518 nan 8.310 nan 0.000 0.509 409 F N 0.831 120.774 119.950 -0.011 0.000 2.837 409 F HA 0.429 4.956 4.527 0.000 0.000 0.328 409 F C 1.360 177.164 175.800 0.007 0.000 1.173 409 F CA -0.588 57.414 58.000 0.004 0.000 1.160 409 F CB 0.585 39.591 39.000 0.010 0.000 1.115 409 F HN 0.440 nan 8.300 nan 0.000 0.512 410 G N 1.166 110.035 108.800 0.115 0.000 2.176 410 G HA2 -0.103 3.857 3.960 0.000 0.000 0.252 410 G HA3 -0.103 3.857 3.960 0.000 0.000 0.252 410 G C 0.379 175.341 174.900 0.104 0.000 1.024 410 G CA 0.057 45.212 45.100 0.092 0.000 0.755 410 G HN 0.706 nan 8.290 nan 0.000 0.507 411 A N 0.320 123.229 122.820 0.148 0.000 2.313 411 A HA 0.792 5.112 4.320 0.000 0.000 0.261 411 A C -0.970 176.709 177.584 0.158 0.000 1.090 411 A CA -0.771 51.355 52.037 0.148 0.000 0.807 411 A CB 0.300 19.477 19.000 0.295 0.000 1.055 411 A HN 0.294 nan 8.150 nan 0.000 0.492 412 P HA 0.069 nan 4.420 nan 0.000 0.266 412 P C -0.609 176.794 177.300 0.171 0.000 1.186 412 P CA 0.553 63.653 63.100 0.001 0.000 0.767 412 P CB 0.369 31.955 31.700 -0.190 0.000 0.820 413 E N 1.006 121.287 120.200 0.136 0.000 2.336 413 E HA 0.189 4.539 4.350 0.000 0.000 0.267 413 E C -0.012 176.649 176.600 0.102 0.000 0.906 413 E CA -0.911 55.632 56.400 0.239 0.000 0.781 413 E CB 1.401 31.239 29.700 0.230 0.000 1.261 413 E HN 0.477 nan 8.360 nan 0.000 0.436 414 Q N 0.516 120.406 119.800 0.150 0.000 2.421 414 Q HA 0.141 4.481 4.340 0.000 0.000 0.255 414 Q C -0.248 175.793 176.000 0.068 0.000 1.013 414 Q CA -0.084 55.760 55.803 0.068 0.000 0.895 414 Q CB 1.016 29.826 28.738 0.120 0.000 1.271 414 Q HN 0.351 nan 8.270 nan 0.000 0.460 415 Q N 2.059 121.880 119.800 0.034 0.000 2.394 415 Q HA 0.193 4.533 4.340 0.000 0.000 0.259 415 Q C -1.979 174.038 176.000 0.028 0.000 1.021 415 Q CA -2.256 53.563 55.803 0.028 0.000 0.805 415 Q CB 1.277 30.022 28.738 0.010 0.000 1.226 415 Q HN 0.513 nan 8.270 nan 0.000 0.476 416 P HA -0.170 nan 4.420 nan 0.000 0.222 416 P C 0.976 178.289 177.300 0.022 0.000 1.142 416 P CA 1.139 64.257 63.100 0.029 0.000 0.788 416 P CB 0.267 31.984 31.700 0.028 0.000 0.767 417 S N -1.252 114.458 115.700 0.017 0.000 2.562 417 S HA 0.156 4.626 4.470 0.000 0.000 0.221 417 S C 1.662 176.268 174.600 0.011 0.000 0.975 417 S CA 0.429 58.636 58.200 0.013 0.000 0.918 417 S CB -0.669 62.536 63.200 0.008 0.000 0.772 417 S HN 0.096 nan 8.310 nan 0.000 0.531 418 A N 0.931 123.757 122.820 0.010 0.000 2.345 418 A HA 0.481 4.801 4.320 0.000 0.000 0.225 418 A C 0.694 178.287 177.584 0.015 0.000 1.243 418 A CA -0.438 51.602 52.037 0.005 0.000 0.875 418 A CB -0.233 18.764 19.000 -0.004 0.000 0.929 418 A HN 0.549 nan 8.150 nan 0.000 0.502 419 L N 1.349 122.586 121.223 0.023 0.000 2.514 419 L HA 0.038 4.378 4.340 0.000 0.000 0.280 419 L C 0.301 177.195 176.870 0.041 0.000 1.223 419 L CA 0.057 54.914 54.840 0.029 0.000 0.864 419 L CB 0.475 42.550 42.059 0.027 0.000 1.118 419 L HN 0.441 nan 8.230 nan 0.000 0.494 420 E N 0.949 121.178 120.200 0.049 0.000 2.391 420 E HA 0.077 4.427 4.350 0.000 0.000 0.255 420 E C -0.520 176.143 176.600 0.104 0.000 1.187 420 E CA -0.224 56.224 56.400 0.080 0.000 0.941 420 E CB 0.298 30.046 29.700 0.080 0.000 1.010 420 E HN 0.418 nan 8.360 nan 0.000 0.458 421 H N -0.422 118.687 119.070 0.064 0.000 2.646 421 H HA 0.278 4.835 4.556 0.000 0.000 0.325 421 H C -0.740 174.647 175.328 0.099 0.000 1.075 421 H CA -0.083 56.012 56.048 0.079 0.000 1.421 421 H CB 0.807 30.626 29.762 0.095 0.000 1.461 421 H HN 0.214 nan 8.280 nan 0.000 0.525 422 S N 4.930 120.347 115.700 -0.472 0.000 2.480 422 S HA 0.461 4.931 4.470 0.000 0.000 0.286 422 S C -0.521 173.930 174.600 -0.249 0.000 1.180 422 S CA -0.691 57.366 58.200 -0.237 0.000 1.075 422 S CB 0.040 63.157 63.200 -0.139 0.000 0.996 422 S HN 0.573 nan 8.310 nan 0.000 0.487 423 I N 3.239 123.830 120.570 0.035 0.000 2.608 423 I HA 0.357 4.527 4.170 0.000 0.000 0.295 423 I C -0.207 175.939 176.117 0.048 0.000 1.049 423 I CA -0.794 60.544 61.300 0.062 0.000 1.063 423 I CB 2.063 40.128 38.000 0.108 0.000 1.248 423 I HN 0.400 nan 8.210 nan 0.000 0.424 424 Q N 4.261 124.014 119.800 -0.078 0.000 2.274 424 Q HA 0.398 4.738 4.340 0.000 0.000 0.256 424 Q C -1.716 174.174 176.000 -0.183 0.000 0.927 424 Q CA -0.151 55.628 55.803 -0.039 0.000 0.939 424 Q CB 1.569 30.288 28.738 -0.032 0.000 1.201 424 Q HN 0.420 nan 8.270 nan 0.000 0.426 425 Y N 0.016 120.312 120.300 -0.008 0.000 2.630 425 Y HA 0.530 5.080 4.550 0.000 0.000 0.337 425 Y C 0.111 176.008 175.900 -0.005 0.000 1.051 425 Y CA -0.634 57.458 58.100 -0.014 0.000 1.121 425 Y CB 2.394 40.842 38.460 -0.019 0.000 1.299 425 Y HN 0.535 nan 8.280 nan 0.000 0.498 426 S N -0.025 115.778 115.700 0.171 0.000 2.578 426 S HA 0.680 5.150 4.470 0.000 0.000 0.285 426 S C -0.824 173.826 174.600 0.084 0.000 1.126 426 S CA 0.169 58.428 58.200 0.100 0.000 0.878 426 S CB 1.011 64.245 63.200 0.056 0.000 1.091 426 S HN 1.552 nan 8.310 nan 0.000 0.450 427 G N 2.932 111.784 108.800 0.087 0.000 2.369 427 G HA2 0.225 4.185 3.960 0.000 0.000 0.295 427 G HA3 0.225 4.185 3.960 0.000 0.000 0.295 427 G C -1.713 173.276 174.900 0.149 0.000 1.298 427 G CA -0.728 44.433 45.100 0.103 0.000 0.940 427 G HN 0.774 nan 8.290 nan 0.000 0.536 428 E N -1.261 119.078 120.200 0.232 0.000 2.371 428 E HA 0.460 4.810 4.350 0.000 0.000 0.257 428 E C -0.334 176.415 176.600 0.249 0.000 1.134 428 E CA -0.595 55.930 56.400 0.208 0.000 0.919 428 E CB 1.966 31.774 29.700 0.181 0.000 1.025 428 E HN 0.290 nan 8.360 nan 0.000 0.438 429 V N 2.877 122.846 119.914 0.092 0.000 2.259 429 V HA 0.293 4.414 4.120 0.000 0.000 0.267 429 V C -0.102 175.933 176.094 -0.097 0.000 1.051 429 V CA -0.249 62.079 62.300 0.046 0.000 0.830 429 V CB -0.590 31.242 31.823 0.016 0.000 1.080 429 V HN 0.636 nan 8.190 nan 0.000 0.467 430 R N 2.774 123.095 120.500 -0.298 0.000 2.870 430 R HA 0.696 5.036 4.340 0.000 0.000 0.262 430 R C -0.676 175.282 176.300 -0.569 0.000 1.112 430 R CA -1.243 54.576 56.100 -0.468 0.000 0.976 430 R CB 1.558 31.513 30.300 -0.576 0.000 1.261 430 R HN 0.195 nan 8.270 nan 0.000 0.453 431 R N 0.877 121.126 120.500 -0.419 0.000 2.408 431 R HA 0.247 4.587 4.340 0.000 0.000 0.308 431 R C -0.976 175.171 176.300 -0.254 0.000 1.210 431 R CA -0.240 55.716 56.100 -0.239 0.000 1.115 431 R CB -0.024 30.205 30.300 -0.118 0.000 1.127 431 R HN 0.291 nan 8.270 nan 0.000 0.523 432 F N 1.769 121.729 119.950 0.017 0.000 2.466 432 F HA 0.042 4.569 4.527 0.000 0.000 0.363 432 F C 1.284 177.102 175.800 0.029 0.000 1.109 432 F CA -0.327 57.688 58.000 0.025 0.000 1.161 432 F CB 0.129 39.147 39.000 0.030 0.000 1.117 432 F HN 0.395 nan 8.300 nan 0.000 0.539 433 N N 2.220 121.021 118.700 0.167 0.000 2.440 433 N HA -0.015 4.725 4.740 0.000 0.000 0.265 433 N C 0.339 175.922 175.510 0.121 0.000 1.239 433 N CA 0.061 53.178 53.050 0.113 0.000 0.909 433 N CB 0.492 39.025 38.487 0.076 0.000 1.066 433 N HN 0.731 nan 8.380 nan 0.000 0.474 434 T N 0.562 115.179 114.554 0.104 0.000 3.293 434 T HA 0.311 4.661 4.350 0.000 0.000 0.276 434 T C 1.140 175.880 174.700 0.066 0.000 1.003 434 T CA -0.447 61.708 62.100 0.091 0.000 0.916 434 T CB 0.694 69.622 68.868 0.099 0.000 1.134 434 T HN 0.443 nan 8.240 nan 0.000 0.530 435 A N 2.505 125.357 122.820 0.053 0.000 2.014 435 A HA 0.072 4.392 4.320 0.000 0.000 0.218 435 A C 1.530 179.127 177.584 0.021 0.000 1.163 435 A CA 0.462 52.517 52.037 0.030 0.000 0.652 435 A CB -0.197 18.815 19.000 0.020 0.000 0.808 435 A HN 0.611 nan 8.150 nan 0.000 0.449 436 N N 0.536 119.255 118.700 0.032 0.000 2.610 436 N HA 0.115 4.855 4.740 0.000 0.000 0.309 436 N C -1.141 174.393 175.510 0.040 0.000 1.536 436 N CA -0.102 52.964 53.050 0.027 0.000 0.954 436 N CB 0.655 39.157 38.487 0.026 0.000 1.310 436 N HN 0.146 nan 8.380 nan 0.000 0.502 437 D N 1.434 121.861 120.400 0.044 0.000 2.400 437 D HA 0.009 4.649 4.640 0.000 0.000 0.243 437 D C -0.491 175.841 176.300 0.053 0.000 1.184 437 D CA 0.515 54.552 54.000 0.061 0.000 0.853 437 D CB -0.287 40.553 40.800 0.068 0.000 0.944 437 D HN 0.288 nan 8.370 nan 0.000 0.501 438 D N 0.002 120.424 120.400 0.037 0.000 4.874 438 D HA -0.174 4.466 4.640 0.000 0.000 0.228 438 D C -0.797 175.482 176.300 -0.035 0.000 1.423 438 D CA 0.235 54.249 54.000 0.023 0.000 1.130 438 D CB -1.219 39.633 40.800 0.086 0.000 0.564 438 D HN 0.277 nan 8.370 nan 0.000 0.272 439 N N 2.024 120.704 118.700 -0.034 0.000 2.282 439 N HA 0.300 5.040 4.740 0.000 0.000 0.240 439 N C 1.028 176.502 175.510 -0.061 0.000 1.182 439 N CA 0.210 53.227 53.050 -0.054 0.000 0.874 439 N CB 1.241 39.699 38.487 -0.049 0.000 1.126 439 N HN 0.324 nan 8.380 nan 0.000 0.516 440 V N -6.028 113.856 119.914 -0.051 0.000 3.193 440 V HA 0.162 4.282 4.120 0.000 0.000 0.237 440 V C 1.760 177.841 176.094 -0.021 0.000 1.447 440 V CA 0.180 62.464 62.300 -0.026 0.000 1.227 440 V CB -0.107 31.720 31.823 0.007 0.000 1.040 440 V HN -0.024 nan 8.190 nan 0.000 0.458 441 T N 1.110 115.658 114.554 -0.009 0.000 2.536 441 T HA -0.323 4.027 4.350 0.000 0.000 0.263 441 T C 1.907 176.606 174.700 -0.002 0.000 1.115 441 T CA 2.991 65.112 62.100 0.035 0.000 1.180 441 T CB -0.500 68.443 68.868 0.126 0.000 0.864 441 T HN 0.595 nan 8.240 nan 0.000 0.419 442 Q N 0.020 119.749 119.800 -0.119 0.000 2.170 442 Q HA -0.067 4.274 4.340 0.000 0.000 0.203 442 Q C 2.594 178.451 176.000 -0.238 0.000 0.976 442 Q CA 1.054 56.766 55.803 -0.152 0.000 0.858 442 Q CB -0.327 28.270 28.738 -0.235 0.000 0.907 442 Q HN 0.384 nan 8.270 nan 0.000 0.433 443 V N 0.962 120.679 119.914 -0.327 0.000 2.427 443 V HA -0.270 3.850 4.120 0.000 0.000 0.248 443 V C 2.336 178.484 176.094 0.090 0.000 1.051 443 V CA 2.053 64.215 62.300 -0.229 0.000 1.048 443 V CB -0.629 31.117 31.823 -0.129 0.000 0.666 443 V HN 0.348 nan 8.190 nan 0.000 0.456 444 R N 0.963 121.519 120.500 0.093 0.000 2.073 444 R HA -0.074 4.266 4.340 0.000 0.000 0.229 444 R C 2.174 178.579 176.300 0.175 0.000 1.120 444 R CA 1.575 57.781 56.100 0.178 0.000 0.967 444 R CB -0.475 29.926 30.300 0.169 0.000 0.862 444 R HN 0.417 nan 8.270 nan 0.000 0.436 445 A N 0.113 123.013 122.820 0.133 0.000 2.121 445 A HA -0.118 4.202 4.320 0.000 0.000 0.218 445 A C 1.764 179.435 177.584 0.145 0.000 1.154 445 A CA 0.863 52.974 52.037 0.123 0.000 0.679 445 A CB -0.613 18.459 19.000 0.120 0.000 0.795 445 A HN 0.590 nan 8.150 nan 0.000 0.458 446 F N -1.444 118.514 119.950 0.012 0.000 2.220 446 F HA 0.002 4.529 4.527 0.000 0.000 0.290 446 F C 1.983 177.785 175.800 0.004 0.000 1.080 446 F CA 1.271 59.285 58.000 0.025 0.000 1.318 446 F CB -0.510 38.505 39.000 0.026 0.000 1.063 446 F HN 0.302 nan 8.300 nan 0.000 0.498 447 Y N 0.216 120.393 120.300 -0.206 0.000 2.333 447 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 447 Y C 1.689 177.361 175.900 -0.379 0.000 1.144 447 Y CA 1.767 59.608 58.100 -0.432 0.000 1.228 447 Y CB -0.213 37.963 38.460 -0.474 0.000 0.985 447 Y HN -0.008 nan 8.280 nan 0.000 0.542 448 V N 0.195 119.973 119.914 -0.226 0.000 2.465 448 V HA -0.174 3.946 4.120 0.000 0.000 0.230 448 V C 1.577 177.535 176.094 -0.227 0.000 1.084 448 V CA 1.887 64.036 62.300 -0.251 0.000 1.092 448 V CB -0.717 31.078 31.823 -0.047 0.000 0.730 448 V HN 0.258 nan 8.190 nan 0.000 0.491 449 N N 0.403 119.031 118.700 -0.120 0.000 2.171 449 N HA -0.118 4.622 4.740 0.000 0.000 0.184 449 N C 1.613 177.049 175.510 -0.123 0.000 1.021 449 N CA 1.255 54.249 53.050 -0.093 0.000 0.854 449 N CB -0.396 38.079 38.487 -0.021 0.000 0.994 449 N HN 0.265 nan 8.380 nan 0.000 0.426 450 V N 0.806 120.632 119.914 -0.147 0.000 2.343 450 V HA -0.123 3.997 4.120 0.000 0.000 0.247 450 V C 0.998 176.929 176.094 -0.271 0.000 1.051 450 V CA 1.339 63.539 62.300 -0.166 0.000 1.036 450 V CB -0.587 31.142 31.823 -0.156 0.000 0.654 450 V HN 0.130 nan 8.190 nan 0.000 0.451 451 L N 0.063 121.036 121.223 -0.416 0.000 2.492 451 L HA 0.489 4.829 4.340 0.000 0.000 0.263 451 L C 0.031 176.714 176.870 -0.313 0.000 1.062 451 L CA -0.427 54.180 54.840 -0.388 0.000 0.817 451 L CB 0.666 42.413 42.059 -0.520 0.000 1.441 451 L HN 0.391 nan 8.230 nan 0.000 0.493 452 N N -2.442 116.096 118.700 -0.270 0.000 3.283 452 N HA 0.257 4.997 4.740 0.000 0.000 0.338 452 N C 0.354 175.733 175.510 -0.218 0.000 1.517 452 N CA -0.725 52.193 53.050 -0.219 0.000 0.733 452 N CB 0.179 38.578 38.487 -0.147 0.000 1.797 452 N HN 0.336 nan 8.380 nan 0.000 0.637 453 E N 0.184 120.288 120.200 -0.160 0.000 2.026 453 E HA -0.202 4.148 4.350 0.000 0.000 0.206 453 E C 1.226 177.768 176.600 -0.096 0.000 1.028 453 E CA 1.584 57.909 56.400 -0.124 0.000 0.845 453 E CB -0.430 29.219 29.700 -0.086 0.000 0.772 453 E HN 0.602 nan 8.360 nan 0.000 0.462 454 E N 0.352 120.506 120.200 -0.077 0.000 2.035 454 E HA -0.266 4.084 4.350 0.000 0.000 0.204 454 E C 2.239 178.804 176.600 -0.058 0.000 1.025 454 E CA 1.682 58.050 56.400 -0.052 0.000 0.835 454 E CB -0.430 29.241 29.700 -0.048 0.000 0.764 454 E HN 0.377 nan 8.360 nan 0.000 0.457 455 Q N 0.249 119.993 119.800 -0.093 0.000 2.045 455 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 455 Q C 2.359 178.298 176.000 -0.102 0.000 0.991 455 Q CA 1.762 57.505 55.803 -0.101 0.000 0.851 455 Q CB -0.213 28.431 28.738 -0.156 0.000 0.911 455 Q HN 0.189 nan 8.270 nan 0.000 0.418 456 R N 0.555 120.950 120.500 -0.176 0.000 2.112 456 R HA -0.211 4.129 4.340 0.000 0.000 0.242 456 R C 2.370 178.665 176.300 -0.008 0.000 1.137 456 R CA 1.672 57.665 56.100 -0.178 0.000 0.944 456 R CB -0.390 29.700 30.300 -0.349 0.000 0.857 456 R HN 0.198 nan 8.270 nan 0.000 0.435 457 K N 1.006 121.429 120.400 0.039 0.000 1.991 457 K HA -0.208 4.112 4.320 0.000 0.000 0.212 457 K C 2.179 178.790 176.600 0.018 0.000 1.049 457 K CA 1.549 57.915 56.287 0.132 0.000 0.932 457 K CB -0.150 32.428 32.500 0.131 0.000 0.717 457 K HN 0.056 nan 8.250 nan 0.000 0.441 458 R N 0.485 120.995 120.500 0.017 0.000 2.096 458 R HA -0.188 4.152 4.340 0.000 0.000 0.240 458 R C 2.542 178.861 176.300 0.033 0.000 1.139 458 R CA 1.761 57.876 56.100 0.025 0.000 0.952 458 R CB -0.517 29.797 30.300 0.023 0.000 0.854 458 R HN 0.276 nan 8.270 nan 0.000 0.436 459 L N 0.508 121.755 121.223 0.040 0.000 1.956 459 L HA -0.269 4.071 4.340 0.000 0.000 0.216 459 L C 2.173 179.064 176.870 0.035 0.000 1.073 459 L CA 1.940 56.840 54.840 0.101 0.000 0.762 459 L CB -1.036 41.106 42.059 0.140 0.000 0.889 459 L HN 0.247 nan 8.230 nan 0.000 0.433 460 C N -0.104 119.160 119.300 -0.061 0.000 2.403 460 C HA -0.201 4.259 4.460 0.000 0.000 0.277 460 C C 2.639 177.491 174.990 -0.231 0.000 1.248 460 C CA 1.322 60.187 59.018 -0.255 0.000 1.762 460 C CB -1.106 26.241 27.740 -0.656 0.000 2.014 460 C HN 0.667 nan 8.230 nan 0.000 0.486 461 E N 0.542 120.661 120.200 -0.135 0.000 2.031 461 E HA -0.158 4.192 4.350 0.000 0.000 0.193 461 E C 2.036 178.651 176.600 0.024 0.000 0.994 461 E CA 1.118 57.505 56.400 -0.021 0.000 0.800 461 E CB -0.150 29.570 29.700 0.032 0.000 0.752 461 E HN 0.550 nan 8.360 nan 0.000 0.447 462 N N 0.533 119.271 118.700 0.064 0.000 2.094 462 N HA -0.190 4.550 4.740 0.000 0.000 0.191 462 N C 1.899 177.445 175.510 0.061 0.000 1.023 462 N CA 1.111 54.260 53.050 0.166 0.000 0.857 462 N CB -0.237 38.440 38.487 0.316 0.000 1.013 462 N HN 0.197 nan 8.380 nan 0.000 0.426 463 I N 1.159 121.611 120.570 -0.196 0.000 2.094 463 I HA -0.241 3.929 4.170 0.000 0.000 0.234 463 I C 2.437 178.359 176.117 -0.324 0.000 1.063 463 I CA 1.140 62.105 61.300 -0.557 0.000 1.328 463 I CB -0.543 37.109 38.000 -0.579 0.000 1.058 463 I HN 0.041 nan 8.210 nan 0.000 0.400 464 A N 1.100 123.765 122.820 -0.259 0.000 1.940 464 A HA -0.265 4.055 4.320 0.000 0.000 0.221 464 A C 2.387 179.912 177.584 -0.098 0.000 1.190 464 A CA 2.337 54.291 52.037 -0.138 0.000 0.647 464 A CB -1.756 17.265 19.000 0.034 0.000 0.821 464 A HN 0.569 nan 8.150 nan 0.000 0.457 465 G N -2.133 106.628 108.800 -0.064 0.000 2.485 465 G HA2 -0.274 3.686 3.960 0.000 0.000 0.221 465 G HA3 -0.274 3.686 3.960 0.000 0.000 0.221 465 G C 1.476 176.332 174.900 -0.074 0.000 1.115 465 G CA 1.415 46.406 45.100 -0.183 0.000 0.751 465 G HN 0.849 nan 8.290 nan 0.000 0.567 466 H N -0.933 118.112 119.070 -0.042 0.000 2.379 466 H HA 0.130 4.686 4.556 0.000 0.000 0.308 466 H C 2.369 177.757 175.328 0.099 0.000 1.047 466 H CA 0.379 56.515 56.048 0.146 0.000 1.371 466 H CB 0.134 30.170 29.762 0.455 0.000 1.449 466 H HN 0.186 nan 8.280 nan 0.000 0.564 467 L N 2.593 123.717 121.223 -0.165 0.000 2.349 467 L HA -0.155 4.185 4.340 0.000 0.000 0.220 467 L C 2.099 178.721 176.870 -0.414 0.000 1.130 467 L CA 1.694 56.056 54.840 -0.797 0.000 0.791 467 L CB -0.427 40.843 42.059 -1.316 0.000 0.918 467 L HN 0.329 nan 8.230 nan 0.000 0.444 468 K N -1.924 118.339 120.400 -0.228 0.000 2.211 468 K HA -0.105 4.215 4.320 0.000 0.000 0.203 468 K C 1.271 177.814 176.600 -0.096 0.000 1.050 468 K CA 1.584 57.781 56.287 -0.149 0.000 0.945 468 K CB -0.432 31.927 32.500 -0.234 0.000 0.732 468 K HN 0.227 nan 8.250 nan 0.000 0.451 469 D N 0.848 121.218 120.400 -0.051 0.000 2.349 469 D HA 0.135 4.775 4.640 0.000 0.000 0.224 469 D C 0.146 176.452 176.300 0.010 0.000 1.029 469 D CA 0.427 54.430 54.000 0.006 0.000 0.879 469 D CB 0.361 41.208 40.800 0.077 0.000 0.906 469 D HN 0.445 nan 8.370 nan 0.000 0.528 470 A N 0.058 122.854 122.820 -0.040 0.000 2.256 470 A HA 0.373 4.693 4.320 0.000 0.000 0.318 470 A C 0.471 177.993 177.584 -0.104 0.000 1.103 470 A CA -0.516 51.491 52.037 -0.050 0.000 0.860 470 A CB 0.944 19.912 19.000 -0.053 0.000 1.182 470 A HN -0.032 nan 8.150 nan 0.000 0.501 471 Q N -0.608 119.102 119.800 -0.150 0.000 2.479 471 Q HA 0.052 4.392 4.340 0.000 0.000 0.267 471 Q C 0.619 176.497 176.000 -0.203 0.000 1.071 471 Q CA -0.225 55.478 55.803 -0.166 0.000 0.935 471 Q CB 0.380 28.969 28.738 -0.249 0.000 1.295 471 Q HN 0.631 nan 8.270 nan 0.000 0.476 472 I N 1.273 121.800 120.570 -0.072 0.000 2.179 472 I HA -0.292 3.878 4.170 0.000 0.000 0.242 472 I C 1.810 177.913 176.117 -0.023 0.000 1.088 472 I CA 1.291 62.572 61.300 -0.032 0.000 1.357 472 I CB -0.538 37.486 38.000 0.040 0.000 1.051 472 I HN 0.741 nan 8.210 nan 0.000 0.409 473 F N 0.041 119.994 119.950 0.005 0.000 2.250 473 F HA -0.141 4.386 4.527 0.000 0.000 0.301 473 F C 2.072 177.880 175.800 0.013 0.000 1.077 473 F CA 1.362 59.367 58.000 0.008 0.000 1.348 473 F CB -1.184 37.823 39.000 0.013 0.000 1.040 473 F HN 0.031 nan 8.300 nan 0.000 0.509 474 I N 0.223 120.359 120.570 -0.723 0.000 2.400 474 I HA -0.179 3.991 4.170 0.000 0.000 0.248 474 I C 2.571 178.567 176.117 -0.202 0.000 1.109 474 I CA 0.887 61.893 61.300 -0.490 0.000 1.425 474 I CB -0.562 37.112 38.000 -0.542 0.000 1.094 474 I HN 0.191 nan 8.210 nan 0.000 0.425 475 Q N 0.885 120.555 119.800 -0.216 0.000 2.077 475 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 475 Q C 2.218 178.157 176.000 -0.102 0.000 0.989 475 Q CA 1.548 57.239 55.803 -0.187 0.000 0.853 475 Q CB -0.045 28.596 28.738 -0.161 0.000 0.907 475 Q HN 0.399 nan 8.270 nan 0.000 0.418 476 K N 0.920 121.292 120.400 -0.047 0.000 2.001 476 K HA -0.195 4.125 4.320 0.000 0.000 0.214 476 K C 1.991 178.594 176.600 0.006 0.000 1.050 476 K CA 1.216 57.502 56.287 -0.002 0.000 0.934 476 K CB -0.406 32.120 32.500 0.042 0.000 0.718 476 K HN 0.150 nan 8.250 nan 0.000 0.443 477 K N 0.559 120.974 120.400 0.026 0.000 2.074 477 K HA -0.166 4.155 4.320 0.000 0.000 0.209 477 K C 2.258 178.854 176.600 -0.006 0.000 1.048 477 K CA 1.471 57.775 56.287 0.029 0.000 0.926 477 K CB -0.176 32.364 32.500 0.067 0.000 0.713 477 K HN 0.218 nan 8.250 nan 0.000 0.444 478 A N 0.505 123.319 122.820 -0.010 0.000 1.877 478 A HA -0.136 4.184 4.320 0.000 0.000 0.216 478 A C 2.256 179.852 177.584 0.021 0.000 1.186 478 A CA 1.688 53.710 52.037 -0.025 0.000 0.620 478 A CB -0.675 18.316 19.000 -0.015 0.000 0.822 478 A HN 0.133 nan 8.150 nan 0.000 0.443 479 V N 0.248 120.199 119.914 0.061 0.000 2.332 479 V HA -0.296 3.824 4.120 0.000 0.000 0.248 479 V C 2.491 178.615 176.094 0.050 0.000 1.055 479 V CA 2.362 64.719 62.300 0.094 0.000 1.038 479 V CB -0.722 31.102 31.823 0.002 0.000 0.651 479 V HN 0.557 nan 8.190 nan 0.000 0.450 480 K N 0.075 120.477 120.400 0.003 0.000 2.103 480 K HA -0.199 4.121 4.320 0.000 0.000 0.207 480 K C 2.041 178.615 176.600 -0.043 0.000 1.048 480 K CA 1.586 57.866 56.287 -0.011 0.000 0.930 480 K CB -0.198 32.297 32.500 -0.009 0.000 0.716 480 K HN 0.497 nan 8.250 nan 0.000 0.444 481 N N -0.133 118.500 118.700 -0.112 0.000 2.270 481 N HA -0.103 4.637 4.740 0.000 0.000 0.181 481 N C 1.644 176.999 175.510 -0.257 0.000 1.016 481 N CA 0.994 53.921 53.050 -0.206 0.000 0.870 481 N CB -0.145 38.157 38.487 -0.308 0.000 0.979 481 N HN 0.097 nan 8.380 nan 0.000 0.431 482 F N 1.624 121.467 119.950 -0.179 0.000 2.163 482 F HA -0.012 4.515 4.527 0.000 0.000 0.297 482 F C 2.539 178.238 175.800 -0.169 0.000 1.094 482 F CA 0.848 58.651 58.000 -0.328 0.000 1.290 482 F CB -0.944 37.698 39.000 -0.596 0.000 1.017 482 F HN -0.050 nan 8.300 nan 0.000 0.483 483 T N -0.237 114.362 114.554 0.074 0.000 2.759 483 T HA -0.199 4.151 4.350 0.000 0.000 0.269 483 T C 1.756 176.489 174.700 0.056 0.000 1.042 483 T CA 1.588 63.726 62.100 0.063 0.000 1.140 483 T CB -0.319 68.569 68.868 0.034 0.000 0.864 483 T HN 0.327 nan 8.240 nan 0.000 0.455 484 E N 0.492 120.708 120.200 0.027 0.000 2.204 484 E HA -0.080 4.270 4.350 0.000 0.000 0.195 484 E C 2.312 178.941 176.600 0.049 0.000 0.990 484 E CA 0.770 57.180 56.400 0.017 0.000 0.821 484 E CB -0.220 29.474 29.700 -0.011 0.000 0.750 484 E HN 0.353 nan 8.360 nan 0.000 0.477 485 V N -0.250 119.727 119.914 0.105 0.000 2.283 485 V HA -0.126 3.994 4.120 0.000 0.000 0.243 485 V C 0.734 176.957 176.094 0.215 0.000 1.039 485 V CA 1.510 63.917 62.300 0.178 0.000 1.016 485 V CB -0.252 31.782 31.823 0.351 0.000 0.650 485 V HN 0.269 nan 8.190 nan 0.000 0.449 486 H N -1.343 117.797 119.070 0.118 0.000 3.129 486 H HA 0.265 4.821 4.556 0.000 0.000 0.342 486 H C -2.229 173.159 175.328 0.099 0.000 1.092 486 H CA -1.113 54.992 56.048 0.095 0.000 1.310 486 H CB 2.444 32.251 29.762 0.076 0.000 1.932 486 H HN -0.183 nan 8.280 nan 0.000 0.507 487 P HA -0.206 nan 4.420 nan 0.000 0.216 487 P C 0.521 177.964 177.300 0.238 0.000 1.157 487 P CA 1.518 64.677 63.100 0.098 0.000 0.880 487 P CB 0.477 32.176 31.700 -0.003 0.000 0.791 488 D N -1.889 118.800 120.400 0.483 0.000 2.224 488 D HA -0.148 4.492 4.640 0.000 0.000 0.205 488 D C 1.995 178.505 176.300 0.349 0.000 0.965 488 D CA 0.692 54.918 54.000 0.376 0.000 0.852 488 D CB -1.004 40.025 40.800 0.382 0.000 0.947 488 D HN 0.119 nan 8.370 nan 0.000 0.494 489 Y N 2.107 122.433 120.300 0.044 0.000 2.070 489 Y HA -0.147 4.403 4.550 0.000 0.000 0.280 489 Y C 2.390 178.210 175.900 -0.133 0.000 1.148 489 Y CA 1.655 59.564 58.100 -0.319 0.000 1.125 489 Y CB -0.836 37.228 38.460 -0.661 0.000 0.975 489 Y HN -0.026 nan 8.280 nan 0.000 0.492 490 G N -0.582 108.242 108.800 0.041 0.000 2.484 490 G HA2 -0.282 3.679 3.960 0.000 0.000 0.215 490 G HA3 -0.282 3.679 3.960 0.000 0.000 0.215 490 G C 1.919 176.814 174.900 -0.009 0.000 1.219 490 G CA 2.106 47.182 45.100 -0.039 0.000 0.791 490 G HN 0.516 nan 8.290 nan 0.000 0.550 491 S N 0.024 115.757 115.700 0.056 0.000 2.372 491 S HA -0.346 4.125 4.470 0.000 0.000 0.227 491 S C 2.021 176.672 174.600 0.085 0.000 1.044 491 S CA 2.038 60.271 58.200 0.055 0.000 1.050 491 S CB -1.125 62.113 63.200 0.063 0.000 0.901 491 S HN 0.686 nan 8.310 nan 0.000 0.447 492 H N 0.847 119.920 119.070 0.005 0.000 2.352 492 H HA -0.039 4.517 4.556 0.000 0.000 0.299 492 H C 2.046 177.337 175.328 -0.061 0.000 1.097 492 H CA 1.580 57.627 56.048 -0.001 0.000 1.311 492 H CB -0.157 29.642 29.762 0.062 0.000 1.377 492 H HN 0.425 nan 8.280 nan 0.000 0.504 493 I N 0.372 120.924 120.570 -0.031 0.000 2.133 493 I HA -0.274 3.896 4.170 0.000 0.000 0.238 493 I C 2.695 178.751 176.117 -0.102 0.000 1.074 493 I CA 0.956 62.141 61.300 -0.192 0.000 1.342 493 I CB -0.272 37.474 38.000 -0.424 0.000 1.053 493 I HN 0.334 nan 8.210 nan 0.000 0.404 494 Q N 0.680 120.434 119.800 -0.077 0.000 2.156 494 Q HA -0.281 4.059 4.340 0.000 0.000 0.211 494 Q C 2.245 178.222 176.000 -0.038 0.000 0.995 494 Q CA 2.318 58.090 55.803 -0.051 0.000 0.877 494 Q CB -0.577 28.143 28.738 -0.029 0.000 0.920 494 Q HN 0.605 nan 8.270 nan 0.000 0.416 495 A N 0.371 123.183 122.820 -0.014 0.000 1.851 495 A HA -0.185 4.136 4.320 0.000 0.000 0.216 495 A C 2.330 179.873 177.584 -0.069 0.000 1.195 495 A CA 1.587 53.609 52.037 -0.024 0.000 0.622 495 A CB -0.989 18.016 19.000 0.008 0.000 0.831 495 A HN 0.399 nan 8.150 nan 0.000 0.444 496 L N -0.556 120.634 121.223 -0.054 0.000 2.043 496 L HA -0.243 4.097 4.340 0.000 0.000 0.212 496 L C 2.659 179.373 176.870 -0.260 0.000 1.075 496 L CA 1.272 56.011 54.840 -0.169 0.000 0.752 496 L CB -0.577 41.452 42.059 -0.050 0.000 0.891 496 L HN 0.416 nan 8.230 nan 0.000 0.432 497 L N -0.662 120.524 121.223 -0.063 0.000 1.989 497 L HA -0.268 4.072 4.340 0.000 0.000 0.211 497 L C 2.322 179.177 176.870 -0.024 0.000 1.071 497 L CA 1.322 56.184 54.840 0.037 0.000 0.749 497 L CB -0.770 41.279 42.059 -0.015 0.000 0.890 497 L HN 0.287 nan 8.230 nan 0.000 0.431 498 D N 0.062 120.425 120.400 -0.063 0.000 2.149 498 D HA -0.251 4.389 4.640 0.000 0.000 0.194 498 D C 2.045 178.294 176.300 -0.085 0.000 1.001 498 D CA 1.442 55.408 54.000 -0.057 0.000 0.849 498 D CB -0.084 40.683 40.800 -0.055 0.000 0.939 498 D HN 0.178 nan 8.370 nan 0.000 0.449 499 K N -0.313 119.976 120.400 -0.185 0.000 1.985 499 K HA -0.179 4.142 4.320 0.000 0.000 0.210 499 K C 2.134 178.629 176.600 -0.174 0.000 1.047 499 K CA 1.160 57.303 56.287 -0.240 0.000 0.932 499 K CB -0.391 31.859 32.500 -0.417 0.000 0.716 499 K HN 0.111 nan 8.250 nan 0.000 0.439 500 Y N 1.008 121.297 120.300 -0.018 0.000 2.089 500 Y HA -0.175 4.375 4.550 0.000 0.000 0.282 500 Y C 2.239 178.130 175.900 -0.016 0.000 1.139 500 Y CA 1.448 59.539 58.100 -0.016 0.000 1.123 500 Y CB -1.081 37.366 38.460 -0.022 0.000 0.980 500 Y HN 0.170 nan 8.280 nan 0.000 0.493 501 N N 0.382 119.169 118.700 0.145 0.000 2.091 501 N HA -0.158 4.582 4.740 0.000 0.000 0.193 501 N C 1.020 176.555 175.510 0.042 0.000 1.021 501 N CA 1.069 54.161 53.050 0.070 0.000 0.862 501 N CB -0.872 37.637 38.487 0.037 0.000 1.018 501 N HN 0.352 nan 8.380 nan 0.000 0.429 502 A N 0.000 122.832 122.820 0.020 0.000 2.254 502 A HA 0.000 4.320 4.320 0.000 0.000 0.244 502 A CA 0.000 52.041 52.037 0.008 0.000 0.836 502 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 502 A HN 0.000 nan 8.150 nan 0.000 0.486