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 1dgg_1_D DATA FIRST_RESID 5 DATA SEQUENCE RDPASDQMQH WKEQRAAQKA DVLTTGAGNP VGDKLNVITV GPRGPLLVQD DATA SEQUENCE VVFTDEMAHF DRERIPERVV HAKGAGAFGY FEVTHDITKY SKAKVFEHIG DATA SEQUENCE KKTPIAVRFS TVAGESGSAD TVRDPRGFAV KFYTEDGNWD LVGNNTPIFF DATA SEQUENCE IRDPILFPSF IHSQKRNPQT HLKDPDMVWD FWSLRPESLH QVSFLFSDRG DATA SEQUENCE IPDGHRHMNG YGSHTFKLVN ANGEAVYCKF HYKTDQGIKN LSVEDAARLS DATA SEQUENCE QEDPDYGIRD LFNAIATGKY PSWTFYIQVM TFNQAETFPF NPFDLTKVWP DATA SEQUENCE HKDYPLIPVG KLVLNRNPVN YFAEVEQIAF DPSNMPPGIE ASPDKMLQGR DATA SEQUENCE LFAYPDTHRH RLGPNYLHIP VNCPYRARVA NYQRDGPMCM QDNQGGAPNY DATA SEQUENCE YPNSFGAPEQ QPSALEHSIQ YSGEVRRFNT ANDDNVTQVR AFYVNVLNEE DATA SEQUENCE QRKRLCENIA GHLKDAQIFI QKKAVKNFTE VHPDYGSHIQ ALLDKYN 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.333 176.300 0.056 0.000 0.893 5 R CA 0.000 56.120 56.100 0.033 0.000 0.921 5 R CB 0.000 30.310 30.300 0.017 0.000 0.687 6 D N 0.793 121.226 120.400 0.056 0.000 2.361 6 D HA 0.104 4.743 4.640 -0.002 0.000 0.239 6 D C -1.751 174.622 176.300 0.122 0.000 1.200 6 D CA -1.388 52.664 54.000 0.086 0.000 0.915 6 D CB 0.179 41.023 40.800 0.074 0.000 1.170 6 D HN 0.101 nan 8.370 nan 0.000 0.444 7 P HA -0.124 nan 4.420 nan 0.000 0.215 7 P C 1.364 178.820 177.300 0.261 0.000 1.153 7 P CA 2.548 65.831 63.100 0.305 0.000 0.853 7 P CB -0.061 31.855 31.700 0.361 0.000 0.788 8 A N -0.550 122.380 122.820 0.184 0.000 1.873 8 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 8 A C 2.390 179.905 177.584 -0.115 0.000 1.193 8 A CA 2.534 54.487 52.037 -0.140 0.000 0.629 8 A CB -1.681 17.206 19.000 -0.188 0.000 0.826 8 A HN 0.134 nan 8.150 nan 0.000 0.447 9 S N -0.097 115.576 115.700 -0.046 0.000 2.399 9 S HA -0.108 4.361 4.470 -0.002 0.000 0.231 9 S C 0.939 175.499 174.600 -0.067 0.000 1.022 9 S CA 1.257 59.425 58.200 -0.053 0.000 0.983 9 S CB -0.298 62.886 63.200 -0.027 0.000 0.803 9 S HN 0.587 nan 8.310 nan 0.000 0.480 10 D N 1.009 121.365 120.400 -0.073 0.000 2.370 10 D HA 0.043 4.682 4.640 -0.002 0.000 0.230 10 D C 1.673 177.849 176.300 -0.206 0.000 1.143 10 D CA -0.019 53.855 54.000 -0.210 0.000 0.834 10 D CB -0.012 40.553 40.800 -0.391 0.000 0.944 10 D HN 0.303 nan 8.370 nan 0.000 0.504 11 Q N 0.709 120.485 119.800 -0.040 0.000 2.014 11 Q HA -0.182 4.157 4.340 -0.002 0.000 0.207 11 Q C 1.910 177.967 176.000 0.095 0.000 0.993 11 Q CA 1.305 57.148 55.803 0.068 0.000 0.850 11 Q CB -0.056 28.680 28.738 -0.004 0.000 0.916 11 Q HN 0.345 nan 8.270 nan 0.000 0.417 12 M N 0.036 119.648 119.600 0.019 0.000 2.117 12 M HA -0.190 4.289 4.480 -0.002 0.000 0.262 12 M C 2.267 178.640 176.300 0.123 0.000 1.065 12 M CA 1.307 56.635 55.300 0.046 0.000 1.114 12 M CB -0.359 32.222 32.600 -0.032 0.000 1.361 12 M HN 0.162 nan 8.290 nan 0.000 0.408 13 Q N 0.142 119.949 119.800 0.012 0.000 2.045 13 Q HA -0.203 4.136 4.340 -0.002 0.000 0.206 13 Q C 1.971 178.030 176.000 0.098 0.000 0.991 13 Q CA 1.817 57.618 55.803 -0.003 0.000 0.851 13 Q CB -0.614 28.033 28.738 -0.152 0.000 0.911 13 Q HN 0.576 nan 8.270 nan 0.000 0.418 14 H N -1.726 117.438 119.070 0.155 0.000 2.353 14 H HA -0.155 4.400 4.556 -0.002 0.000 0.300 14 H C 1.700 177.132 175.328 0.175 0.000 1.090 14 H CA 1.200 57.335 56.048 0.144 0.000 1.327 14 H CB -0.826 29.024 29.762 0.146 0.000 1.383 14 H HN 0.411 nan 8.280 nan 0.000 0.508 15 W N 2.437 123.834 121.300 0.162 0.000 2.338 15 W HA -0.211 4.448 4.660 -0.002 0.000 0.304 15 W C 2.704 179.267 176.519 0.073 0.000 1.212 15 W CA 2.244 59.651 57.345 0.103 0.000 1.264 15 W CB 0.016 29.523 29.460 0.078 0.000 1.142 15 W HN 0.092 nan 8.180 nan 0.000 0.512 16 K N 0.454 121.127 120.400 0.454 0.000 2.026 16 K HA -0.234 4.084 4.320 -0.002 0.000 0.208 16 K C 1.831 178.474 176.600 0.072 0.000 1.048 16 K CA 2.077 58.538 56.287 0.289 0.000 0.929 16 K CB -0.426 32.230 32.500 0.261 0.000 0.713 16 K HN 0.203 nan 8.250 nan 0.000 0.439 17 E N 0.504 120.762 120.200 0.097 0.000 2.110 17 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 17 E C 1.688 178.278 176.600 -0.016 0.000 0.988 17 E CA 1.072 57.506 56.400 0.056 0.000 0.804 17 E CB 0.034 29.803 29.700 0.115 0.000 0.745 17 E HN 0.427 nan 8.360 nan 0.000 0.458 18 Q N 0.204 119.967 119.800 -0.062 0.000 2.491 18 Q HA 0.021 4.360 4.340 -0.002 0.000 0.214 18 Q C 0.303 176.161 176.000 -0.238 0.000 0.970 18 Q CA 0.325 56.042 55.803 -0.143 0.000 0.960 18 Q CB 0.219 28.859 28.738 -0.163 0.000 0.996 18 Q HN 0.059 nan 8.270 nan 0.000 0.524 19 R N -0.787 119.582 120.500 -0.220 0.000 2.688 19 R HA 0.299 4.638 4.340 -0.002 0.000 0.396 19 R C 0.509 176.743 176.300 -0.109 0.000 1.081 19 R CA 0.110 56.076 56.100 -0.224 0.000 1.093 19 R CB 0.592 30.682 30.300 -0.350 0.000 1.338 19 R HN 0.118 nan 8.270 nan 0.000 0.613 20 A N 1.514 124.289 122.820 -0.075 0.000 2.734 20 A HA -0.368 3.950 4.320 -0.002 0.000 0.298 20 A C 1.910 179.479 177.584 -0.025 0.000 0.959 20 A CA 2.481 54.495 52.037 -0.038 0.000 1.202 20 A CB -1.117 17.862 19.000 -0.035 0.000 0.561 20 A HN 0.508 nan 8.150 nan 0.000 0.437 21 A N -1.847 120.960 122.820 -0.023 0.000 2.021 21 A HA 0.167 4.486 4.320 -0.002 0.000 0.216 21 A C 1.309 178.884 177.584 -0.016 0.000 1.163 21 A CA 1.225 53.254 52.037 -0.013 0.000 0.676 21 A CB -0.444 18.549 19.000 -0.011 0.000 0.818 21 A HN 0.811 nan 8.150 nan 0.000 0.453 22 Q N 0.920 120.702 119.800 -0.030 0.000 3.130 22 Q HA -0.136 4.202 4.340 -0.002 0.000 0.382 22 Q C 0.062 176.052 176.000 -0.017 0.000 1.060 22 Q CA 0.578 56.361 55.803 -0.034 0.000 1.211 22 Q CB 0.154 28.854 28.738 -0.063 0.000 1.041 22 Q HN 0.474 nan 8.270 nan 0.000 0.440 23 K N 2.151 122.547 120.400 -0.006 0.000 2.319 23 K HA 0.266 4.584 4.320 -0.002 0.000 0.265 23 K C -0.603 176.009 176.600 0.020 0.000 1.000 23 K CA 0.197 56.489 56.287 0.009 0.000 0.943 23 K CB 0.544 33.048 32.500 0.008 0.000 0.950 23 K HN 0.688 nan 8.250 nan 0.000 0.485 24 A N 3.422 126.266 122.820 0.039 0.000 2.407 24 A HA 0.078 4.397 4.320 -0.002 0.000 0.248 24 A C -0.382 177.234 177.584 0.053 0.000 1.082 24 A CA -0.355 51.721 52.037 0.065 0.000 0.785 24 A CB 0.196 19.240 19.000 0.074 0.000 1.020 24 A HN 0.800 nan 8.150 nan 0.000 0.489 25 D N 0.345 120.786 120.400 0.068 0.000 2.361 25 D HA 0.266 4.905 4.640 -0.002 0.000 0.239 25 D C 0.081 176.405 176.300 0.041 0.000 1.200 25 D CA 0.118 54.149 54.000 0.051 0.000 0.915 25 D CB 0.854 41.692 40.800 0.064 0.000 1.170 25 D HN 0.188 nan 8.370 nan 0.000 0.444 26 V N 1.975 121.907 119.914 0.028 0.000 2.488 26 V HA 0.011 4.130 4.120 -0.002 0.000 0.277 26 V C 0.389 176.494 176.094 0.018 0.000 1.046 26 V CA -0.671 61.641 62.300 0.021 0.000 0.986 26 V CB 1.155 32.986 31.823 0.015 0.000 0.989 26 V HN 0.288 nan 8.190 nan 0.000 0.475 27 L N 7.089 128.322 121.223 0.015 0.000 2.433 27 L HA 0.444 4.783 4.340 -0.002 0.000 0.275 27 L C 0.525 177.397 176.870 0.004 0.000 1.128 27 L CA 0.856 55.701 54.840 0.009 0.000 0.875 27 L CB 0.495 42.559 42.059 0.007 0.000 1.171 27 L HN 0.961 nan 8.230 nan 0.000 0.463 28 T N 0.684 115.237 114.554 -0.002 0.000 2.926 28 T HA 0.728 5.077 4.350 -0.002 0.000 0.289 28 T C 0.338 175.029 174.700 -0.014 0.000 1.054 28 T CA -0.143 61.954 62.100 -0.005 0.000 1.015 28 T CB 1.180 70.046 68.868 -0.004 0.000 1.167 28 T HN 0.733 nan 8.240 nan 0.000 0.526 29 T N -1.423 113.123 114.554 -0.012 0.000 2.729 29 T HA 0.444 4.793 4.350 -0.002 0.000 0.298 29 T C 1.838 176.519 174.700 -0.032 0.000 1.013 29 T CA -0.060 62.028 62.100 -0.020 0.000 0.957 29 T CB -0.216 68.647 68.868 -0.009 0.000 1.130 29 T HN 0.924 nan 8.240 nan 0.000 0.526 30 G N -0.235 108.540 108.800 -0.041 0.000 2.422 30 G HA2 0.056 4.015 3.960 -0.002 0.000 0.218 30 G HA3 0.056 4.015 3.960 -0.002 0.000 0.218 30 G C 1.555 176.440 174.900 -0.026 0.000 1.146 30 G CA 0.495 45.564 45.100 -0.051 0.000 0.769 30 G HN 1.083 nan 8.290 nan 0.000 0.547 31 A N -0.244 122.567 122.820 -0.013 0.000 2.235 31 A HA 0.459 4.778 4.320 -0.002 0.000 0.208 31 A C 1.988 179.568 177.584 -0.005 0.000 1.172 31 A CA 1.259 53.292 52.037 -0.005 0.000 0.786 31 A CB -0.562 18.438 19.000 0.000 0.000 0.804 31 A HN 1.602 nan 8.150 nan 0.000 0.479 32 G N -0.577 108.218 108.800 -0.009 0.000 2.143 32 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.249 32 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.249 32 G C -0.147 174.751 174.900 -0.002 0.000 0.981 32 G CA 0.135 45.231 45.100 -0.006 0.000 0.665 32 G HN 0.676 nan 8.290 nan 0.000 0.528 33 N N 1.774 120.473 118.700 -0.001 0.000 2.488 33 N HA 0.494 5.233 4.740 -0.002 0.000 0.274 33 N C -2.565 172.947 175.510 0.003 0.000 1.111 33 N CA -1.367 51.685 53.050 0.002 0.000 0.974 33 N CB 1.148 39.637 38.487 0.005 0.000 1.089 33 N HN 0.100 nan 8.380 nan 0.000 0.465 34 P HA 0.014 nan 4.420 nan 0.000 0.269 34 P C -0.809 176.495 177.300 0.007 0.000 1.215 34 P CA -0.079 63.024 63.100 0.006 0.000 0.780 34 P CB 0.708 32.412 31.700 0.006 0.000 0.898 35 V N 2.550 122.468 119.914 0.008 0.000 2.417 35 V HA 0.384 4.502 4.120 -0.002 0.000 0.291 35 V C 1.405 177.505 176.094 0.011 0.000 1.024 35 V CA 0.197 62.503 62.300 0.011 0.000 0.861 35 V CB 1.235 33.064 31.823 0.011 0.000 0.985 35 V HN 0.790 nan 8.190 nan 0.000 0.436 36 G N 2.535 111.342 108.800 0.011 0.000 2.494 36 G HA2 0.021 3.980 3.960 -0.002 0.000 0.216 36 G HA3 0.021 3.980 3.960 -0.002 0.000 0.216 36 G C 0.185 175.090 174.900 0.009 0.000 1.140 36 G CA 0.584 45.690 45.100 0.009 0.000 0.801 36 G HN 0.659 nan 8.290 nan 0.000 0.536 37 D N -1.205 119.202 120.400 0.011 0.000 2.452 37 D HA 0.138 4.776 4.640 -0.002 0.000 0.226 37 D C -0.194 176.116 176.300 0.017 0.000 1.366 37 D CA -0.525 53.481 54.000 0.010 0.000 0.986 37 D CB 0.870 41.675 40.800 0.007 0.000 1.420 37 D HN -0.041 nan 8.370 nan 0.000 0.583 38 K N 3.562 123.972 120.400 0.016 0.000 2.493 38 K HA 0.268 4.587 4.320 -0.002 0.000 0.207 38 K C 0.609 177.222 176.600 0.022 0.000 1.033 38 K CA -0.081 56.221 56.287 0.024 0.000 1.161 38 K CB 0.326 32.836 32.500 0.016 0.000 0.873 38 K HN 0.467 nan 8.250 nan 0.000 0.491 39 L N -0.242 120.989 121.223 0.013 0.000 2.731 39 L HA 0.224 4.562 4.340 -0.002 0.000 0.240 39 L C -0.667 176.202 176.870 -0.000 0.000 1.120 39 L CA -0.017 54.827 54.840 0.005 0.000 0.913 39 L CB 0.372 42.430 42.059 -0.001 0.000 1.213 39 L HN 0.055 nan 8.230 nan 0.000 0.515 40 N N -1.058 117.642 118.700 -0.000 0.000 2.308 40 N HA 0.409 5.148 4.740 -0.002 0.000 0.283 40 N C -0.727 174.767 175.510 -0.026 0.000 1.105 40 N CA -0.607 52.431 53.050 -0.019 0.000 0.840 40 N CB 2.751 41.225 38.487 -0.022 0.000 1.633 40 N HN -0.153 nan 8.380 nan 0.000 0.476 41 V N -0.964 118.906 119.914 -0.072 0.000 3.295 41 V HA 0.567 4.685 4.120 -0.002 0.000 0.308 41 V C 0.200 176.245 176.094 -0.081 0.000 1.068 41 V CA -0.701 61.533 62.300 -0.109 0.000 1.062 41 V CB 0.597 32.253 31.823 -0.278 0.000 1.162 41 V HN 0.538 nan 8.190 nan 0.000 0.456 42 I N 2.520 123.045 120.570 -0.074 0.000 2.325 42 I HA 0.477 4.646 4.170 -0.002 0.000 0.291 42 I C 0.407 176.485 176.117 -0.065 0.000 1.019 42 I CA 0.137 61.407 61.300 -0.049 0.000 1.302 42 I CB 1.221 39.207 38.000 -0.023 0.000 1.401 42 I HN 1.012 nan 8.210 nan 0.000 0.485 43 T N 2.440 116.961 114.554 -0.055 0.000 2.916 43 T HA 0.401 4.750 4.350 -0.002 0.000 0.292 43 T C -0.458 174.220 174.700 -0.036 0.000 1.055 43 T CA -0.811 61.257 62.100 -0.054 0.000 1.009 43 T CB 2.107 70.939 68.868 -0.060 0.000 1.118 43 T HN 0.238 nan 8.240 nan 0.000 0.497 44 V N 2.207 122.102 119.914 -0.031 0.000 2.338 44 V HA 0.610 4.728 4.120 -0.002 0.000 0.255 44 V C 0.642 176.723 176.094 -0.022 0.000 1.082 44 V CA 1.301 63.587 62.300 -0.023 0.000 0.951 44 V CB -0.875 30.936 31.823 -0.019 0.000 1.102 44 V HN 1.783 nan 8.190 nan 0.000 0.489 45 G N 6.814 115.602 108.800 -0.021 0.000 2.730 45 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.686 45 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.686 45 G C -1.843 173.043 174.900 -0.023 0.000 1.343 45 G CA -0.307 44.781 45.100 -0.019 0.000 0.826 45 G HN 0.543 nan 8.290 nan 0.000 0.582 46 P HA -0.029 nan 4.420 nan 0.000 0.218 46 P C 1.288 178.572 177.300 -0.026 0.000 1.148 46 P CA 1.372 64.459 63.100 -0.023 0.000 0.822 46 P CB 0.043 31.732 31.700 -0.018 0.000 0.784 47 R N -1.078 119.407 120.500 -0.025 0.000 2.690 47 R HA 0.370 4.709 4.340 -0.002 0.000 0.419 47 R C 0.710 176.993 176.300 -0.028 0.000 1.090 47 R CA -0.278 55.806 56.100 -0.026 0.000 1.064 47 R CB 0.927 31.214 30.300 -0.021 0.000 1.391 47 R HN 0.118 nan 8.270 nan 0.000 0.586 48 G N 1.368 110.150 108.800 -0.030 0.000 2.552 48 G HA2 0.483 4.442 3.960 -0.002 0.000 0.318 48 G HA3 0.483 4.442 3.960 -0.002 0.000 0.318 48 G C -2.567 172.310 174.900 -0.039 0.000 1.240 48 G CA -1.289 43.793 45.100 -0.030 0.000 1.002 48 G HN -0.131 nan 8.290 nan 0.000 0.493 49 P HA 0.235 nan 4.420 nan 0.000 0.272 49 P C -0.310 176.956 177.300 -0.057 0.000 1.240 49 P CA -0.582 62.491 63.100 -0.044 0.000 0.791 49 P CB 0.693 32.375 31.700 -0.031 0.000 0.978 50 L N 1.946 123.124 121.223 -0.075 0.000 2.417 50 L HA 0.239 4.578 4.340 -0.002 0.000 0.268 50 L C -0.818 176.016 176.870 -0.061 0.000 1.158 50 L CA 0.243 55.021 54.840 -0.102 0.000 0.819 50 L CB -0.216 41.744 42.059 -0.164 0.000 1.112 50 L HN 0.178 nan 8.230 nan 0.000 0.458 51 L N 4.993 126.185 121.223 -0.053 0.000 2.334 51 L HA 0.312 4.650 4.340 -0.002 0.000 0.275 51 L C 1.010 177.885 176.870 0.010 0.000 1.036 51 L CA -0.814 54.015 54.840 -0.017 0.000 0.807 51 L CB 1.744 43.796 42.059 -0.012 0.000 1.231 51 L HN 0.503 nan 8.230 nan 0.000 0.438 52 V N 1.253 121.181 119.914 0.024 0.000 2.548 52 V HA -0.223 3.896 4.120 -0.002 0.000 0.249 52 V C 2.218 178.342 176.094 0.050 0.000 1.055 52 V CA 1.653 63.981 62.300 0.046 0.000 1.065 52 V CB -0.598 31.247 31.823 0.037 0.000 0.681 52 V HN 0.971 nan 8.190 nan 0.000 0.462 53 Q N 0.298 120.118 119.800 0.034 0.000 2.541 53 Q HA -0.141 4.198 4.340 -0.002 0.000 0.215 53 Q C 0.573 176.599 176.000 0.043 0.000 0.977 53 Q CA 0.996 56.819 55.803 0.033 0.000 0.934 53 Q CB -0.374 28.377 28.738 0.021 0.000 0.988 53 Q HN 0.509 nan 8.270 nan 0.000 0.521 54 D N 1.839 122.274 120.400 0.059 0.000 2.517 54 D HA 0.030 4.669 4.640 -0.002 0.000 0.220 54 D C 1.084 177.462 176.300 0.129 0.000 1.158 54 D CA -0.275 53.774 54.000 0.083 0.000 0.992 54 D CB 1.166 42.010 40.800 0.073 0.000 1.058 54 D HN 0.193 nan 8.370 nan 0.000 0.516 55 V N 1.395 121.361 119.914 0.086 0.000 3.041 55 V HA -0.073 4.045 4.120 -0.002 0.000 0.260 55 V C 1.958 178.092 176.094 0.066 0.000 1.105 55 V CA 0.450 62.794 62.300 0.073 0.000 1.125 55 V CB -0.317 31.533 31.823 0.044 0.000 0.730 55 V HN 0.246 nan 8.190 nan 0.000 0.479 56 V N 0.364 120.325 119.914 0.079 0.000 2.295 56 V HA -0.201 3.917 4.120 -0.002 0.000 0.246 56 V C 2.287 178.429 176.094 0.080 0.000 1.049 56 V CA 2.749 65.088 62.300 0.064 0.000 1.024 56 V CB -0.848 31.015 31.823 0.067 0.000 0.648 56 V HN 0.651 nan 8.190 nan 0.000 0.447 57 F N 1.591 121.541 119.950 -0.001 0.000 2.051 57 F HA -0.236 4.290 4.527 -0.002 0.000 0.296 57 F C 2.790 178.595 175.800 0.009 0.000 1.122 57 F CA 2.433 60.431 58.000 -0.003 0.000 1.201 57 F CB -0.879 38.116 39.000 -0.008 0.000 0.978 57 F HN 0.219 nan 8.300 nan 0.000 0.472 58 T N -1.596 112.877 114.554 -0.134 0.000 2.915 58 T HA -0.208 4.141 4.350 -0.002 0.000 0.269 58 T C 1.733 176.332 174.700 -0.168 0.000 1.071 58 T CA 1.852 63.809 62.100 -0.238 0.000 1.132 58 T CB -0.787 68.086 68.868 0.008 0.000 0.878 58 T HN 0.497 nan 8.240 nan 0.000 0.479 59 D N 0.611 120.961 120.400 -0.085 0.000 2.097 59 D HA -0.140 4.498 4.640 -0.002 0.000 0.195 59 D C 2.143 178.410 176.300 -0.054 0.000 0.989 59 D CA 1.582 55.556 54.000 -0.043 0.000 0.827 59 D CB -0.332 40.457 40.800 -0.018 0.000 0.966 59 D HN 0.681 nan 8.370 nan 0.000 0.456 60 E N -1.175 118.963 120.200 -0.103 0.000 2.072 60 E HA -0.174 4.175 4.350 -0.002 0.000 0.190 60 E C 1.951 178.497 176.600 -0.090 0.000 0.982 60 E CA 0.616 56.967 56.400 -0.082 0.000 0.803 60 E CB -0.088 29.556 29.700 -0.092 0.000 0.755 60 E HN 0.228 nan 8.360 nan 0.000 0.453 61 M N 0.973 120.395 119.600 -0.298 0.000 2.099 61 M HA -0.037 4.442 4.480 -0.002 0.000 0.262 61 M C 2.052 178.319 176.300 -0.056 0.000 1.067 61 M CA 1.841 56.971 55.300 -0.282 0.000 1.124 61 M CB -0.517 31.642 32.600 -0.735 0.000 1.353 61 M HN 0.159 nan 8.290 nan 0.000 0.410 62 A N -1.550 121.221 122.820 -0.082 0.000 1.940 62 A HA -0.254 4.064 4.320 -0.002 0.000 0.219 62 A C 2.131 179.716 177.584 0.002 0.000 1.176 62 A CA 2.287 54.309 52.037 -0.025 0.000 0.631 62 A CB -1.261 17.726 19.000 -0.022 0.000 0.814 62 A HN 0.753 nan 8.150 nan 0.000 0.446 63 H N -2.117 116.936 119.070 -0.029 0.000 2.363 63 H HA -0.068 4.486 4.556 -0.002 0.000 0.301 63 H C 1.642 176.957 175.328 -0.022 0.000 1.074 63 H CA 1.823 57.854 56.048 -0.028 0.000 1.354 63 H CB -0.273 29.474 29.762 -0.024 0.000 1.397 63 H HN 0.492 nan 8.280 nan 0.000 0.516 64 F N 1.244 121.183 119.950 -0.018 0.000 2.161 64 F HA -0.181 4.345 4.527 -0.001 0.000 0.300 64 F C 1.534 177.270 175.800 -0.106 0.000 1.089 64 F CA 1.622 59.587 58.000 -0.058 0.000 1.282 64 F CB -0.181 38.784 39.000 -0.057 0.000 1.010 64 F HN 0.168 nan 8.300 nan 0.000 0.485 65 D N 0.218 120.549 120.400 -0.114 0.000 2.310 65 D HA -0.086 4.553 4.640 -0.002 0.000 0.212 65 D C 1.528 177.674 176.300 -0.256 0.000 0.965 65 D CA 0.970 54.858 54.000 -0.187 0.000 0.879 65 D CB -0.219 40.558 40.800 -0.037 0.000 0.921 65 D HN 0.421 nan 8.370 nan 0.000 0.510 66 R N 0.022 120.342 120.500 -0.301 0.000 2.577 66 R HA 0.202 4.541 4.340 -0.002 0.000 0.344 66 R C 1.222 177.299 176.300 -0.372 0.000 1.037 66 R CA -0.116 55.804 56.100 -0.300 0.000 1.102 66 R CB 0.586 30.718 30.300 -0.281 0.000 1.313 66 R HN 0.117 nan 8.270 nan 0.000 0.561 67 E N 0.805 120.750 120.200 -0.425 0.000 2.106 67 E HA -0.063 4.285 4.350 -0.002 0.000 0.192 67 E C 0.281 176.679 176.600 -0.336 0.000 0.984 67 E CA 0.855 57.003 56.400 -0.420 0.000 0.806 67 E CB 0.274 29.722 29.700 -0.421 0.000 0.750 67 E HN 0.085 nan 8.360 nan 0.000 0.458 68 R N 1.216 121.570 120.500 -0.242 0.000 2.441 68 R HA 0.344 4.682 4.340 -0.002 0.000 0.284 68 R C 0.461 176.742 176.300 -0.032 0.000 1.070 68 R CA -0.142 55.892 56.100 -0.110 0.000 1.047 68 R CB 0.449 30.687 30.300 -0.102 0.000 1.016 68 R HN 0.176 nan 8.270 nan 0.000 0.477 69 I N -1.232 119.379 120.570 0.068 0.000 3.002 69 I HA 0.587 4.755 4.170 -0.002 0.000 0.310 69 I C -2.324 173.818 176.117 0.042 0.000 1.087 69 I CA -3.012 58.322 61.300 0.057 0.000 1.017 69 I CB 1.955 40.029 38.000 0.124 0.000 1.226 69 I HN 0.238 nan 8.210 nan 0.000 0.443 70 P HA 0.109 nan 4.420 nan 0.000 0.265 70 P C -0.867 176.460 177.300 0.045 0.000 1.193 70 P CA -0.067 63.043 63.100 0.016 0.000 0.765 70 P CB 0.441 32.134 31.700 -0.012 0.000 0.823 71 E N 2.692 122.930 120.200 0.064 0.000 2.369 71 E HA 0.196 4.545 4.350 -0.002 0.000 0.255 71 E C -0.451 176.193 176.600 0.073 0.000 1.172 71 E CA -0.857 55.590 56.400 0.077 0.000 0.932 71 E CB 0.579 30.329 29.700 0.082 0.000 1.040 71 E HN 0.262 nan 8.360 nan 0.000 0.454 72 R N 0.533 121.083 120.500 0.083 0.000 2.570 72 R HA -0.023 4.316 4.340 -0.002 0.000 0.277 72 R C 1.075 177.418 176.300 0.071 0.000 1.039 72 R CA 0.026 56.174 56.100 0.080 0.000 1.065 72 R CB 0.752 31.119 30.300 0.112 0.000 0.964 72 R HN 0.540 nan 8.270 nan 0.000 0.428 73 V N 3.989 123.932 119.914 0.047 0.000 2.453 73 V HA -0.143 3.976 4.120 -0.002 0.000 0.252 73 V C 0.558 176.683 176.094 0.052 0.000 1.068 73 V CA 1.875 64.198 62.300 0.039 0.000 1.070 73 V CB 0.123 31.954 31.823 0.012 0.000 0.664 73 V HN 0.545 nan 8.190 nan 0.000 0.461 74 V N -4.474 115.503 119.914 0.105 0.000 3.114 74 V HA 0.578 4.697 4.120 -0.002 0.000 0.308 74 V C 0.159 176.430 176.094 0.294 0.000 1.168 74 V CA -0.620 61.781 62.300 0.168 0.000 1.015 74 V CB 1.470 33.463 31.823 0.283 0.000 1.050 74 V HN 0.452 nan 8.190 nan 0.000 0.433 75 H N 0.441 119.566 119.070 0.092 0.000 2.839 75 H HA -0.219 4.336 4.556 -0.002 0.000 0.298 75 H C 1.507 176.895 175.328 0.100 0.000 1.224 75 H CA 0.719 56.833 56.048 0.110 0.000 1.144 75 H CB -1.074 28.764 29.762 0.126 0.000 1.372 75 H HN 1.198 nan 8.280 nan 0.000 0.408 76 A N 0.527 123.444 122.820 0.162 0.000 1.972 76 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 76 A C 1.526 179.201 177.584 0.152 0.000 1.169 76 A CA 1.453 53.573 52.037 0.138 0.000 0.635 76 A CB 0.053 19.110 19.000 0.095 0.000 0.810 76 A HN 0.210 nan 8.150 nan 0.000 0.446 77 K N 0.221 120.706 120.400 0.142 0.000 2.253 77 K HA 0.527 4.846 4.320 -0.002 0.000 0.277 77 K C -0.037 176.683 176.600 0.200 0.000 1.053 77 K CA 0.601 56.983 56.287 0.157 0.000 0.892 77 K CB 0.522 33.092 32.500 0.117 0.000 1.102 77 K HN 0.328 nan 8.250 nan 0.000 0.469 78 G N 1.220 110.168 108.800 0.246 0.000 2.663 78 G HA2 0.744 4.703 3.960 -0.002 0.000 0.299 78 G HA3 0.744 4.703 3.960 -0.002 0.000 0.299 78 G C -1.737 173.363 174.900 0.334 0.000 1.372 78 G CA -0.413 44.839 45.100 0.254 0.000 0.781 78 G HN 0.691 nan 8.290 nan 0.000 0.491 79 A N -1.498 121.480 122.820 0.262 0.000 2.454 79 A HA 0.985 5.304 4.320 -0.002 0.000 0.302 79 A C -0.068 177.626 177.584 0.184 0.000 1.079 79 A CA -0.046 52.193 52.037 0.337 0.000 0.731 79 A CB 1.909 21.147 19.000 0.397 0.000 1.299 79 A HN 2.040 nan 8.150 nan 0.000 0.413 80 G N -0.837 108.055 108.800 0.153 0.000 2.563 80 G HA2 0.870 4.829 3.960 -0.002 0.000 0.302 80 G HA3 0.870 4.829 3.960 -0.002 0.000 0.302 80 G C -0.698 174.177 174.900 -0.043 0.000 1.301 80 G CA 0.050 45.111 45.100 -0.064 0.000 0.965 80 G HN 1.912 nan 8.290 nan 0.000 0.480 81 A N -0.002 122.636 122.820 -0.304 0.000 2.599 81 A HA 0.905 5.224 4.320 -0.002 0.000 0.290 81 A C -1.853 175.361 177.584 -0.616 0.000 1.101 81 A CA -0.710 51.207 52.037 -0.199 0.000 0.674 81 A CB 1.144 20.186 19.000 0.069 0.000 1.277 81 A HN 0.715 nan 8.150 nan 0.000 0.419 82 F N -0.818 119.142 119.950 0.018 0.000 2.631 82 F HA 0.890 5.415 4.527 -0.002 0.000 0.328 82 F C 1.001 176.789 175.800 -0.020 0.000 1.067 82 F CA 0.433 58.435 58.000 0.004 0.000 0.969 82 F CB 2.337 41.346 39.000 0.016 0.000 1.332 82 F HN 1.196 nan 8.300 nan 0.000 0.490 83 G N -0.123 108.790 108.800 0.188 0.000 2.609 83 G HA2 0.410 4.369 3.960 -0.002 0.000 0.082 83 G HA3 0.410 4.369 3.960 -0.002 0.000 0.082 83 G C -1.992 173.017 174.900 0.181 0.000 1.075 83 G CA 0.020 45.173 45.100 0.089 0.000 1.172 83 G HN 0.978 nan 8.290 nan 0.000 0.532 84 Y N -1.665 118.662 120.300 0.046 0.000 2.689 84 Y HA 0.811 5.360 4.550 -0.002 0.000 0.333 84 Y C -1.870 174.087 175.900 0.095 0.000 1.208 84 Y CA -2.113 56.023 58.100 0.061 0.000 1.055 84 Y CB 1.399 39.886 38.460 0.045 0.000 1.304 84 Y HN 0.950 nan 8.280 nan 0.000 0.455 85 F N 1.831 121.890 119.950 0.183 0.000 2.493 85 F HA 0.643 5.169 4.527 -0.002 0.000 0.329 85 F C -0.951 175.003 175.800 0.257 0.000 1.126 85 F CA -0.753 57.314 58.000 0.111 0.000 0.937 85 F CB 1.843 40.893 39.000 0.083 0.000 1.146 85 F HN 0.753 nan 8.300 nan 0.000 0.442 86 E N 5.364 125.220 120.200 -0.574 0.000 2.210 86 E HA 0.500 4.848 4.350 -0.002 0.000 0.266 86 E C -1.562 174.600 176.600 -0.730 0.000 0.883 86 E CA -0.924 55.199 56.400 -0.461 0.000 0.761 86 E CB 1.992 31.681 29.700 -0.020 0.000 1.156 86 E HN 0.556 nan 8.360 nan 0.000 0.412 87 V N 4.278 123.886 119.914 -0.511 0.000 2.470 87 V HA 0.054 4.173 4.120 -0.002 0.000 0.276 87 V C 1.299 177.347 176.094 -0.077 0.000 1.040 87 V CA 0.639 62.803 62.300 -0.228 0.000 1.008 87 V CB 0.836 32.633 31.823 -0.042 0.000 0.990 87 V HN 0.949 nan 8.190 nan 0.000 0.477 88 T N 0.721 115.295 114.554 0.033 0.000 3.000 88 T HA 0.206 4.555 4.350 -0.002 0.000 0.248 88 T C 0.522 175.168 174.700 -0.091 0.000 1.034 88 T CA 0.215 62.331 62.100 0.027 0.000 1.060 88 T CB 0.108 69.064 68.868 0.147 0.000 0.983 88 T HN 0.643 nan 8.240 nan 0.000 0.482 89 H N 0.321 119.424 119.070 0.055 0.000 2.797 89 H HA 0.695 5.250 4.556 -0.002 0.000 0.362 89 H C -1.390 173.984 175.328 0.077 0.000 1.183 89 H CA -1.067 55.023 56.048 0.069 0.000 1.197 89 H CB 1.242 31.054 29.762 0.084 0.000 1.835 89 H HN 0.018 nan 8.280 nan 0.000 0.567 90 D N 1.580 122.092 120.400 0.186 0.000 2.412 90 D HA 0.132 4.771 4.640 -0.002 0.000 0.224 90 D C 0.241 176.607 176.300 0.110 0.000 1.093 90 D CA -0.394 53.680 54.000 0.124 0.000 0.850 90 D CB 0.338 41.184 40.800 0.078 0.000 1.046 90 D HN 0.617 nan 8.370 nan 0.000 0.507 91 I N 1.018 121.648 120.570 0.100 0.000 3.856 91 I HA 0.177 4.346 4.170 -0.002 0.000 0.330 91 I C 1.269 177.426 176.117 0.067 0.000 1.546 91 I CA -0.426 60.939 61.300 0.108 0.000 1.132 91 I CB 0.227 38.294 38.000 0.113 0.000 1.157 91 I HN 0.132 nan 8.210 nan 0.000 0.440 92 T N -0.983 113.600 114.554 0.048 0.000 3.051 92 T HA -0.129 4.220 4.350 -0.002 0.000 0.269 92 T C 1.596 176.285 174.700 -0.019 0.000 1.127 92 T CA 1.364 63.495 62.100 0.052 0.000 1.107 92 T CB -0.411 68.492 68.868 0.058 0.000 0.898 92 T HN 0.715 nan 8.240 nan 0.000 0.517 93 K N -0.310 120.005 120.400 -0.141 0.000 2.432 93 K HA 0.025 4.344 4.320 -0.002 0.000 0.196 93 K C 1.274 177.730 176.600 -0.241 0.000 1.038 93 K CA 0.645 56.786 56.287 -0.243 0.000 0.986 93 K CB -0.302 31.961 32.500 -0.396 0.000 0.782 93 K HN 0.506 nan 8.250 nan 0.000 0.485 94 Y N 0.359 120.660 120.300 0.003 0.000 2.539 94 Y HA 0.171 4.720 4.550 -0.002 0.000 0.284 94 Y C 1.010 176.911 175.900 0.001 0.000 1.134 94 Y CA -0.493 57.603 58.100 -0.006 0.000 1.251 94 Y CB 1.096 39.550 38.460 -0.009 0.000 1.260 94 Y HN -0.008 nan 8.280 nan 0.000 0.528 95 S N 0.254 116.071 115.700 0.194 0.000 2.547 95 S HA 0.256 4.725 4.470 -0.002 0.000 0.281 95 S C -0.025 174.671 174.600 0.160 0.000 1.118 95 S CA -0.888 57.413 58.200 0.169 0.000 0.947 95 S CB 1.157 64.505 63.200 0.246 0.000 1.053 95 S HN 0.371 nan 8.310 nan 0.000 0.482 96 K N 2.700 123.155 120.400 0.092 0.000 2.404 96 K HA 0.446 4.765 4.320 -0.002 0.000 0.194 96 K C 0.650 177.267 176.600 0.028 0.000 1.023 96 K CA 0.070 56.393 56.287 0.061 0.000 1.094 96 K CB 0.002 32.517 32.500 0.026 0.000 0.841 96 K HN 0.526 nan 8.250 nan 0.000 0.523 97 A N 2.453 125.276 122.820 0.005 0.000 2.566 97 A HA -0.023 4.295 4.320 -0.002 0.000 0.245 97 A C 0.667 178.132 177.584 -0.198 0.000 1.056 97 A CA -0.001 51.923 52.037 -0.188 0.000 0.757 97 A CB 0.175 18.906 19.000 -0.449 0.000 0.979 97 A HN 0.396 nan 8.150 nan 0.000 0.508 98 K N 2.205 122.492 120.400 -0.188 0.000 2.160 98 K HA -0.154 4.165 4.320 -0.002 0.000 0.206 98 K C 1.661 178.159 176.600 -0.171 0.000 1.047 98 K CA 1.411 57.623 56.287 -0.125 0.000 0.930 98 K CB -0.307 32.136 32.500 -0.096 0.000 0.720 98 K HN 0.584 nan 8.250 nan 0.000 0.450 99 V N 0.740 120.433 119.914 -0.369 0.000 2.828 99 V HA -0.194 3.925 4.120 -0.002 0.000 0.260 99 V C 0.853 176.810 176.094 -0.228 0.000 1.101 99 V CA 1.637 63.712 62.300 -0.376 0.000 1.123 99 V CB -0.312 31.116 31.823 -0.658 0.000 0.704 99 V HN 0.187 nan 8.190 nan 0.000 0.493 100 F N 0.192 120.150 119.950 0.014 0.000 2.682 100 F HA 0.239 4.765 4.527 -0.002 0.000 0.308 100 F C 2.002 177.819 175.800 0.028 0.000 1.093 100 F CA -0.048 57.992 58.000 0.067 0.000 1.244 100 F CB -0.619 38.425 39.000 0.073 0.000 1.052 100 F HN 0.345 nan 8.300 nan 0.000 0.573 101 E N 1.942 122.223 120.200 0.136 0.000 2.169 101 E HA -0.262 4.086 4.350 -0.002 0.000 0.202 101 E C -0.093 176.622 176.600 0.193 0.000 1.016 101 E CA 2.116 58.597 56.400 0.135 0.000 0.817 101 E CB -0.744 29.025 29.700 0.115 0.000 0.736 101 E HN 0.617 nan 8.360 nan 0.000 0.462 102 H N -2.479 116.646 119.070 0.091 0.000 3.085 102 H HA 0.417 4.972 4.556 -0.002 0.000 0.356 102 H C -0.893 174.467 175.328 0.055 0.000 1.178 102 H CA -0.975 55.110 56.048 0.061 0.000 1.214 102 H CB 0.327 30.108 29.762 0.032 0.000 1.881 102 H HN -0.007 nan 8.280 nan 0.000 0.538 103 I N 2.764 123.425 120.570 0.152 0.000 2.752 103 I HA 0.189 4.358 4.170 -0.002 0.000 0.289 103 I C 1.374 177.550 176.117 0.097 0.000 1.197 103 I CA 1.808 63.151 61.300 0.072 0.000 1.432 103 I CB 0.384 38.413 38.000 0.048 0.000 1.359 103 I HN 1.151 nan 8.210 nan 0.000 0.571 104 G N 4.690 113.484 108.800 -0.010 0.000 2.213 104 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.236 104 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.236 104 G C 0.419 175.278 174.900 -0.068 0.000 0.991 104 G CA -0.078 45.019 45.100 -0.004 0.000 0.629 104 G HN 0.634 nan 8.290 nan 0.000 0.517 105 K N 1.355 121.600 120.400 -0.258 0.000 2.412 105 K HA 0.433 4.752 4.320 -0.002 0.000 0.281 105 K C 0.076 176.572 176.600 -0.174 0.000 1.027 105 K CA 0.081 56.167 56.287 -0.334 0.000 0.989 105 K CB 0.191 32.245 32.500 -0.743 0.000 0.935 105 K HN 0.243 nan 8.250 nan 0.000 0.475 106 K N 2.391 122.733 120.400 -0.095 0.000 2.182 106 K HA 0.284 4.602 4.320 -0.002 0.000 0.262 106 K C -1.061 175.574 176.600 0.057 0.000 0.957 106 K CA -0.667 55.598 56.287 -0.037 0.000 0.842 106 K CB 2.121 34.529 32.500 -0.152 0.000 1.099 106 K HN 0.499 nan 8.250 nan 0.000 0.438 107 T N 3.824 118.493 114.554 0.192 0.000 2.848 107 T HA 0.332 4.681 4.350 -0.002 0.000 0.285 107 T C -2.682 172.177 174.700 0.264 0.000 0.995 107 T CA -1.786 60.447 62.100 0.223 0.000 0.970 107 T CB 1.780 70.839 68.868 0.317 0.000 0.976 107 T HN 0.249 nan 8.240 nan 0.000 0.441 108 P HA 0.327 nan 4.420 nan 0.000 0.268 108 P C -0.587 176.909 177.300 0.327 0.000 1.205 108 P CA -0.326 62.941 63.100 0.279 0.000 0.771 108 P CB 0.289 32.135 31.700 0.244 0.000 0.858 109 I N -0.898 119.812 120.570 0.233 0.000 3.042 109 I HA 0.927 5.096 4.170 -0.002 0.000 0.310 109 I C -1.311 174.893 176.117 0.144 0.000 1.117 109 I CA -1.566 59.738 61.300 0.007 0.000 1.003 109 I CB 2.643 40.415 38.000 -0.380 0.000 1.228 109 I HN 0.235 nan 8.210 nan 0.000 0.443 110 A N 3.595 126.390 122.820 -0.042 0.000 2.393 110 A HA 0.851 5.169 4.320 -0.002 0.000 0.306 110 A C -1.135 176.276 177.584 -0.289 0.000 1.050 110 A CA -0.576 51.379 52.037 -0.137 0.000 0.724 110 A CB 1.776 20.852 19.000 0.126 0.000 1.248 110 A HN 0.577 nan 8.150 nan 0.000 0.424 111 V N 1.517 121.145 119.914 -0.476 0.000 2.962 111 V HA 0.765 4.884 4.120 -0.002 0.000 0.313 111 V C -0.147 175.628 176.094 -0.532 0.000 1.099 111 V CA -0.732 61.264 62.300 -0.506 0.000 0.971 111 V CB 2.196 33.639 31.823 -0.633 0.000 1.028 111 V HN 0.988 nan 8.190 nan 0.000 0.430 112 R N 1.991 122.119 120.500 -0.619 0.000 2.510 112 R HA 0.606 4.944 4.340 -0.002 0.000 0.287 112 R C -2.044 173.884 176.300 -0.620 0.000 1.084 112 R CA -0.391 55.434 56.100 -0.459 0.000 0.934 112 R CB 1.373 31.628 30.300 -0.075 0.000 1.201 112 R HN 0.554 nan 8.270 nan 0.000 0.431 113 F N 1.819 121.553 119.950 -0.360 0.000 2.440 113 F HA 0.655 5.181 4.527 -0.002 0.000 0.328 113 F C 0.505 176.145 175.800 -0.266 0.000 1.070 113 F CA -0.266 57.443 58.000 -0.485 0.000 1.011 113 F CB 2.191 40.495 39.000 -1.159 0.000 1.226 113 F HN 0.646 nan 8.300 nan 0.000 0.491 114 S N -1.279 114.507 115.700 0.143 0.000 2.615 114 S HA 0.595 5.064 4.470 -0.002 0.000 0.268 114 S C -0.648 174.099 174.600 0.246 0.000 1.146 114 S CA -0.750 57.588 58.200 0.231 0.000 0.818 114 S CB 1.126 64.496 63.200 0.283 0.000 1.111 114 S HN 0.753 nan 8.310 nan 0.000 0.465 115 T N -1.164 113.490 114.554 0.166 0.000 2.973 115 T HA 0.734 5.083 4.350 -0.002 0.000 0.308 115 T C 0.853 175.469 174.700 -0.141 0.000 1.177 115 T CA 0.139 62.280 62.100 0.068 0.000 0.938 115 T CB 0.078 68.984 68.868 0.064 0.000 1.791 115 T HN 0.795 nan 8.240 nan 0.000 0.581 116 V N -0.497 119.306 119.914 -0.186 0.000 3.278 116 V HA 0.375 4.494 4.120 -0.002 0.000 0.215 116 V C 2.722 178.707 176.094 -0.181 0.000 1.287 116 V CA 0.548 62.631 62.300 -0.362 0.000 1.302 116 V CB -0.826 30.831 31.823 -0.277 0.000 1.228 116 V HN 0.969 nan 8.190 nan 0.000 0.523 117 A N 0.685 123.414 122.820 -0.151 0.000 1.970 117 A HA 0.308 4.627 4.320 -0.002 0.000 0.216 117 A C 1.573 179.089 177.584 -0.113 0.000 1.170 117 A CA 1.107 53.046 52.037 -0.163 0.000 0.645 117 A CB -0.927 17.942 19.000 -0.218 0.000 0.816 117 A HN 0.598 nan 8.150 nan 0.000 0.447 118 G N 0.257 109.011 108.800 -0.076 0.000 2.491 118 G HA2 0.409 4.368 3.960 -0.002 0.000 0.238 118 G HA3 0.409 4.368 3.960 -0.002 0.000 0.238 118 G C -0.229 174.661 174.900 -0.016 0.000 1.277 118 G CA -0.246 44.826 45.100 -0.046 0.000 0.851 118 G HN 0.453 nan 8.290 nan 0.000 0.573 119 E N 0.103 120.296 120.200 -0.012 0.000 2.622 119 E HA 0.360 4.709 4.350 -0.002 0.000 0.255 119 E C 0.568 177.193 176.600 0.040 0.000 1.313 119 E CA -0.298 56.111 56.400 0.017 0.000 1.011 119 E CB 0.384 30.093 29.700 0.015 0.000 1.173 119 E HN 0.346 nan 8.360 nan 0.000 0.601 120 S N 0.052 115.786 115.700 0.057 0.000 2.533 120 S HA 0.389 4.858 4.470 -0.002 0.000 0.282 120 S C 1.012 175.641 174.600 0.047 0.000 1.304 120 S CA 0.468 58.709 58.200 0.068 0.000 1.063 120 S CB 0.400 63.649 63.200 0.081 0.000 0.881 120 S HN 0.777 nan 8.310 nan 0.000 0.493 121 G N 2.284 111.110 108.800 0.042 0.000 2.284 121 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.216 121 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.216 121 G C 0.361 175.277 174.900 0.026 0.000 1.009 121 G CA -0.042 45.075 45.100 0.028 0.000 0.625 121 G HN 1.119 nan 8.290 nan 0.000 0.501 122 S N 0.802 116.518 115.700 0.027 0.000 2.587 122 S HA 0.680 5.149 4.470 -0.002 0.000 0.260 122 S C 0.738 175.357 174.600 0.032 0.000 1.353 122 S CA 0.648 58.859 58.200 0.020 0.000 0.995 122 S CB 1.424 64.629 63.200 0.009 0.000 0.912 122 S HN 1.973 nan 8.310 nan 0.000 0.568 123 A N 0.540 123.375 122.820 0.025 0.000 2.340 123 A HA 0.395 4.714 4.320 -0.002 0.000 0.268 123 A C 0.697 178.312 177.584 0.051 0.000 1.100 123 A CA -0.599 51.458 52.037 0.034 0.000 0.803 123 A CB -0.049 18.961 19.000 0.016 0.000 1.043 123 A HN 0.863 nan 8.150 nan 0.000 0.488 124 D N 0.610 121.056 120.400 0.076 0.000 2.123 124 D HA -0.061 4.578 4.640 -0.002 0.000 0.200 124 D C 1.319 177.661 176.300 0.070 0.000 0.976 124 D CA 2.176 56.238 54.000 0.103 0.000 0.831 124 D CB -0.289 40.593 40.800 0.136 0.000 0.974 124 D HN 0.672 nan 8.370 nan 0.000 0.469 125 T N 0.114 114.686 114.554 0.030 0.000 4.104 125 T HA 0.383 4.732 4.350 -0.002 0.000 0.285 125 T C 0.265 174.948 174.700 -0.028 0.000 1.346 125 T CA -0.612 61.475 62.100 -0.023 0.000 1.158 125 T CB -0.786 68.007 68.868 -0.124 0.000 1.290 125 T HN -0.051 nan 8.240 nan 0.000 0.975 126 V N -0.499 119.409 119.914 -0.010 0.000 3.040 126 V HA 0.656 4.774 4.120 -0.002 0.000 0.312 126 V C 0.040 176.112 176.094 -0.036 0.000 1.115 126 V CA -1.935 60.349 62.300 -0.027 0.000 0.998 126 V CB 1.875 33.684 31.823 -0.024 0.000 1.042 126 V HN 0.610 nan 8.190 nan 0.000 0.433 127 R N 1.746 122.201 120.500 -0.076 0.000 2.421 127 R HA 0.485 4.823 4.340 -0.002 0.000 0.305 127 R C -1.108 175.143 176.300 -0.082 0.000 1.039 127 R CA 0.531 56.561 56.100 -0.117 0.000 1.003 127 R CB -0.150 30.003 30.300 -0.244 0.000 0.959 127 R HN 1.001 nan 8.270 nan 0.000 0.427 128 D N 4.054 124.448 120.400 -0.010 0.000 2.842 128 D HA 0.192 4.831 4.640 -0.002 0.000 0.248 128 D C -2.792 173.592 176.300 0.139 0.000 1.140 128 D CA -0.872 53.162 54.000 0.056 0.000 0.728 128 D CB 1.805 42.618 40.800 0.022 0.000 1.595 128 D HN 0.235 nan 8.370 nan 0.000 0.450 129 P HA 0.298 nan 4.420 nan 0.000 0.273 129 P C -0.647 176.801 177.300 0.247 0.000 1.250 129 P CA -0.494 62.776 63.100 0.283 0.000 0.793 129 P CB 0.634 32.562 31.700 0.379 0.000 1.011 130 R N -0.008 120.670 120.500 0.297 0.000 2.494 130 R HA 0.497 4.836 4.340 -0.002 0.000 0.305 130 R C 0.379 176.899 176.300 0.366 0.000 0.959 130 R CA -0.596 55.689 56.100 0.308 0.000 0.864 130 R CB 1.675 32.165 30.300 0.317 0.000 1.159 130 R HN 0.617 nan 8.270 nan 0.000 0.446 131 G N 1.469 110.515 108.800 0.410 0.000 2.467 131 G HA2 0.347 4.306 3.960 -0.002 0.000 0.257 131 G HA3 0.347 4.306 3.960 -0.002 0.000 0.257 131 G C -0.935 174.099 174.900 0.223 0.000 1.227 131 G CA 0.040 45.357 45.100 0.361 0.000 0.835 131 G HN 0.409 nan 8.290 nan 0.000 0.556 132 F N 2.188 122.079 119.950 -0.098 0.000 2.971 132 F HA 0.572 5.098 4.527 -0.002 0.000 0.373 132 F C 0.097 175.648 175.800 -0.415 0.000 1.288 132 F CA -1.812 56.041 58.000 -0.246 0.000 1.204 132 F CB 0.524 39.492 39.000 -0.053 0.000 1.852 132 F HN 0.665 nan 8.300 nan 0.000 0.624 133 A N 3.028 125.592 122.820 -0.427 0.000 2.309 133 A HA 0.768 5.087 4.320 -0.002 0.000 0.298 133 A C -1.085 175.942 177.584 -0.927 0.000 1.165 133 A CA -0.404 51.094 52.037 -0.898 0.000 0.821 133 A CB 0.914 18.878 19.000 -1.726 0.000 1.102 133 A HN 0.310 nan 8.150 nan 0.000 0.500 134 V N 2.812 122.262 119.914 -0.773 0.000 2.487 134 V HA 0.439 4.558 4.120 -0.002 0.000 0.298 134 V C -0.004 175.766 176.094 -0.541 0.000 1.028 134 V CA -0.721 61.148 62.300 -0.719 0.000 0.860 134 V CB 1.617 32.834 31.823 -1.009 0.000 0.991 134 V HN 0.919 nan 8.190 nan 0.000 0.427 135 K N 4.200 124.372 120.400 -0.380 0.000 2.339 135 K HA 0.601 4.919 4.320 -0.002 0.000 0.264 135 K C -1.695 174.541 176.600 -0.607 0.000 0.986 135 K CA -0.471 55.606 56.287 -0.350 0.000 0.866 135 K CB 0.852 33.144 32.500 -0.347 0.000 1.103 135 K HN 0.469 nan 8.250 nan 0.000 0.441 136 F N 4.058 123.699 119.950 -0.514 0.000 2.404 136 F HA 0.280 4.806 4.527 -0.002 0.000 0.354 136 F C -0.482 175.131 175.800 -0.312 0.000 1.122 136 F CA -0.708 57.087 58.000 -0.342 0.000 1.080 136 F CB 0.738 39.583 39.000 -0.258 0.000 1.131 136 F HN 0.396 nan 8.300 nan 0.000 0.471 137 Y N 1.688 121.995 120.300 0.012 0.000 2.691 137 Y HA 0.282 4.831 4.550 -0.002 0.000 0.338 137 Y C 1.001 176.816 175.900 -0.143 0.000 1.148 137 Y CA -0.818 57.195 58.100 -0.144 0.000 1.430 137 Y CB -0.021 38.201 38.460 -0.397 0.000 1.303 137 Y HN 0.602 nan 8.280 nan 0.000 0.499 138 T N -2.292 112.277 114.554 0.025 0.000 2.862 138 T HA 0.223 4.572 4.350 -0.002 0.000 0.276 138 T C 0.954 175.621 174.700 -0.055 0.000 0.974 138 T CA -0.696 61.392 62.100 -0.021 0.000 0.966 138 T CB 1.174 70.005 68.868 -0.062 0.000 1.072 138 T HN 0.500 nan 8.240 nan 0.000 0.538 139 E N -0.125 120.040 120.200 -0.058 0.000 2.347 139 E HA 0.052 4.401 4.350 -0.002 0.000 0.196 139 E C 0.528 177.095 176.600 -0.055 0.000 1.008 139 E CA 0.558 56.925 56.400 -0.054 0.000 0.852 139 E CB -0.006 29.670 29.700 -0.040 0.000 0.783 139 E HN 0.551 nan 8.360 nan 0.000 0.505 140 D N 0.404 120.763 120.400 -0.069 0.000 2.706 140 D HA 0.275 4.914 4.640 -0.002 0.000 0.236 140 D C 0.301 176.562 176.300 -0.064 0.000 1.231 140 D CA 0.520 54.477 54.000 -0.071 0.000 0.828 140 D CB 0.063 40.805 40.800 -0.095 0.000 1.015 140 D HN 0.176 nan 8.370 nan 0.000 0.484 141 G N 0.779 109.549 108.800 -0.050 0.000 2.757 141 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.638 141 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.638 141 G C -0.315 174.569 174.900 -0.028 0.000 1.344 141 G CA -1.041 44.037 45.100 -0.036 0.000 0.855 141 G HN 0.187 nan 8.290 nan 0.000 0.537 142 N N -0.490 118.196 118.700 -0.023 0.000 2.530 142 N HA 0.441 5.179 4.740 -0.002 0.000 0.273 142 N C -0.569 174.965 175.510 0.040 0.000 1.173 142 N CA -0.036 52.989 53.050 -0.042 0.000 0.967 142 N CB 1.000 39.417 38.487 -0.116 0.000 1.109 142 N HN 0.669 nan 8.380 nan 0.000 0.453 143 W N 3.081 124.277 121.300 -0.173 0.000 2.336 143 W HA 0.332 4.991 4.660 -0.002 0.000 0.315 143 W C -1.289 175.172 176.519 -0.097 0.000 1.016 143 W CA -0.986 56.227 57.345 -0.221 0.000 1.318 143 W CB 0.359 29.539 29.460 -0.465 0.000 1.247 143 W HN 0.324 nan 8.180 nan 0.000 0.414 144 D N 5.900 126.232 120.400 -0.112 0.000 2.359 144 D HA 0.142 4.781 4.640 -0.002 0.000 0.230 144 D C -0.741 175.291 176.300 -0.446 0.000 1.118 144 D CA -0.280 53.594 54.000 -0.209 0.000 0.844 144 D CB 1.743 42.542 40.800 -0.002 0.000 1.059 144 D HN 0.329 nan 8.370 nan 0.000 0.493 145 L N 4.538 125.361 121.223 -0.667 0.000 2.314 145 L HA 0.190 4.528 4.340 -0.002 0.000 0.275 145 L C -0.703 175.897 176.870 -0.449 0.000 1.068 145 L CA -0.653 53.781 54.840 -0.676 0.000 0.894 145 L CB 0.917 42.394 42.059 -0.971 0.000 1.275 145 L HN 0.060 nan 8.230 nan 0.000 0.432 146 V N 5.336 125.061 119.914 -0.316 0.000 2.229 146 V HA 0.471 4.590 4.120 -0.002 0.000 0.245 146 V C 1.163 177.143 176.094 -0.191 0.000 1.243 146 V CA 0.032 62.136 62.300 -0.326 0.000 1.176 146 V CB -0.538 31.088 31.823 -0.329 0.000 1.323 146 V HN 0.776 nan 8.190 nan 0.000 0.499 147 G N 2.900 111.601 108.800 -0.164 0.000 2.557 147 G HA2 0.561 4.520 3.960 -0.002 0.000 0.302 147 G HA3 0.561 4.520 3.960 -0.002 0.000 0.302 147 G C -0.597 174.303 174.900 -0.001 0.000 1.311 147 G CA -0.577 44.490 45.100 -0.055 0.000 1.030 147 G HN 0.492 nan 8.290 nan 0.000 0.509 148 N N -1.031 117.695 118.700 0.043 0.000 2.577 148 N HA 0.212 4.950 4.740 -0.002 0.000 0.285 148 N C 0.387 176.026 175.510 0.215 0.000 1.309 148 N CA -0.765 52.383 53.050 0.164 0.000 0.798 148 N CB 1.489 40.074 38.487 0.164 0.000 1.463 148 N HN 0.518 nan 8.380 nan 0.000 0.518 149 N N -1.037 117.845 118.700 0.304 0.000 2.362 149 N HA -0.012 4.726 4.740 -0.002 0.000 0.204 149 N C -0.465 175.255 175.510 0.351 0.000 1.166 149 N CA 0.075 53.364 53.050 0.399 0.000 0.831 149 N CB 0.024 38.761 38.487 0.417 0.000 1.008 149 N HN 0.386 nan 8.380 nan 0.000 0.472 150 T N -0.048 114.502 114.554 -0.006 0.000 2.912 150 T HA 0.368 4.717 4.350 -0.002 0.000 0.299 150 T C -2.498 171.621 174.700 -0.967 0.000 1.052 150 T CA -1.665 59.973 62.100 -0.770 0.000 0.996 150 T CB 2.321 70.667 68.868 -0.869 0.000 1.070 150 T HN -0.166 nan 8.240 nan 0.000 0.465 151 P HA 0.196 nan 4.420 nan 0.000 0.241 151 P C 0.534 177.442 177.300 -0.653 0.000 1.191 151 P CA 0.250 62.716 63.100 -1.057 0.000 0.771 151 P CB -0.043 31.032 31.700 -1.042 0.000 0.929 152 I N -5.634 114.540 120.570 -0.660 0.000 3.516 152 I HA 0.691 4.860 4.170 -0.002 0.000 0.297 152 I C -0.882 175.061 176.117 -0.291 0.000 1.139 152 I CA -1.609 59.410 61.300 -0.469 0.000 1.020 152 I CB 1.623 39.278 38.000 -0.575 0.000 1.341 152 I HN -0.284 nan 8.210 nan 0.000 0.490 153 F N -0.933 118.765 119.950 -0.420 0.000 2.685 153 F HA 0.459 4.985 4.527 -0.002 0.000 0.315 153 F C -0.258 175.331 175.800 -0.351 0.000 1.126 153 F CA -0.750 57.037 58.000 -0.354 0.000 0.950 153 F CB 1.870 40.808 39.000 -0.103 0.000 1.360 153 F HN 0.399 nan 8.300 nan 0.000 0.469 154 F N 2.305 121.774 119.950 -0.801 0.000 2.325 154 F HA 0.071 4.597 4.527 -0.002 0.000 0.299 154 F C 0.733 176.360 175.800 -0.288 0.000 1.090 154 F CA 0.830 58.454 58.000 -0.627 0.000 1.392 154 F CB -0.274 38.121 39.000 -1.008 0.000 1.053 154 F HN 0.132 nan 8.300 nan 0.000 0.521 155 I N -1.932 118.732 120.570 0.156 0.000 3.145 155 I HA 0.501 4.670 4.170 -0.002 0.000 0.313 155 I C 0.554 176.813 176.117 0.235 0.000 1.122 155 I CA -1.162 60.261 61.300 0.205 0.000 0.987 155 I CB 2.367 40.541 38.000 0.289 0.000 1.236 155 I HN -0.050 nan 8.210 nan 0.000 0.453 156 R N 0.053 120.653 120.500 0.167 0.000 2.535 156 R HA 0.402 4.741 4.340 -0.002 0.000 0.323 156 R C -0.709 175.669 176.300 0.131 0.000 0.979 156 R CA -0.310 55.872 56.100 0.137 0.000 1.120 156 R CB 0.439 30.794 30.300 0.091 0.000 1.306 156 R HN 0.711 nan 8.270 nan 0.000 0.540 157 D N 1.526 122.021 120.400 0.158 0.000 2.757 157 D HA 0.193 4.832 4.640 -0.002 0.000 0.249 157 D C -1.934 174.472 176.300 0.175 0.000 1.168 157 D CA -2.151 51.931 54.000 0.137 0.000 0.870 157 D CB 2.681 43.553 40.800 0.121 0.000 1.411 157 D HN -0.168 nan 8.370 nan 0.000 0.525 158 P HA -0.091 nan 4.420 nan 0.000 0.221 158 P C 1.656 179.067 177.300 0.185 0.000 1.145 158 P CA 0.405 63.591 63.100 0.144 0.000 0.795 158 P CB 0.629 32.364 31.700 0.058 0.000 0.775 159 I N -1.169 119.490 120.570 0.147 0.000 3.334 159 I HA -0.090 4.079 4.170 -0.002 0.000 0.282 159 I C 1.567 177.786 176.117 0.171 0.000 1.313 159 I CA 0.570 61.950 61.300 0.133 0.000 1.396 159 I CB -0.036 38.017 38.000 0.089 0.000 1.054 159 I HN -0.133 nan 8.210 nan 0.000 0.495 160 L N -1.212 120.156 121.223 0.241 0.000 2.664 160 L HA 0.062 4.401 4.340 -0.002 0.000 0.233 160 L C 1.664 178.732 176.870 0.330 0.000 1.113 160 L CA 0.091 55.111 54.840 0.299 0.000 0.896 160 L CB -0.163 42.117 42.059 0.369 0.000 1.163 160 L HN 0.127 nan 8.230 nan 0.000 0.497 161 F N 2.176 122.241 119.950 0.192 0.000 2.069 161 F HA -0.154 4.371 4.527 -0.002 0.000 0.298 161 F C -0.483 175.345 175.800 0.048 0.000 1.113 161 F CA 1.839 59.969 58.000 0.217 0.000 1.214 161 F CB -0.952 38.159 39.000 0.184 0.000 0.978 161 F HN 0.070 nan 8.300 nan 0.000 0.474 162 P HA -0.175 nan 4.420 nan 0.000 0.215 162 P C 1.835 178.748 177.300 -0.646 0.000 1.157 162 P CA 2.441 65.321 63.100 -0.367 0.000 0.874 162 P CB -0.081 31.487 31.700 -0.221 0.000 0.790 163 S N -1.465 114.010 115.700 -0.374 0.000 2.368 163 S HA -0.170 4.299 4.470 -0.002 0.000 0.225 163 S C 1.644 175.839 174.600 -0.675 0.000 1.030 163 S CA 1.065 59.042 58.200 -0.371 0.000 0.999 163 S CB -1.217 61.935 63.200 -0.080 0.000 0.844 163 S HN 0.183 nan 8.310 nan 0.000 0.459 164 F N 2.322 121.729 119.950 -0.905 0.000 2.069 164 F HA -0.169 4.357 4.527 -0.002 0.000 0.298 164 F C 1.904 177.202 175.800 -0.836 0.000 1.113 164 F CA 1.298 58.577 58.000 -1.202 0.000 1.214 164 F CB -0.160 38.496 39.000 -0.573 0.000 0.978 164 F HN 0.082 nan 8.300 nan 0.000 0.474 165 I N 0.664 120.603 120.570 -1.051 0.000 2.208 165 I HA -0.328 3.841 4.170 -0.002 0.000 0.245 165 I C 2.387 178.135 176.117 -0.614 0.000 1.097 165 I CA 1.756 62.480 61.300 -0.961 0.000 1.363 165 I CB -1.896 35.635 38.000 -0.780 0.000 1.051 165 I HN 0.372 nan 8.210 nan 0.000 0.413 166 H N 0.525 119.259 119.070 -0.560 0.000 2.319 166 H HA -0.144 4.410 4.556 -0.002 0.000 0.299 166 H C 2.446 177.500 175.328 -0.458 0.000 1.092 166 H CA 1.599 57.403 56.048 -0.408 0.000 1.302 166 H CB 0.152 29.735 29.762 -0.298 0.000 1.373 166 H HN 0.391 nan 8.280 nan 0.000 0.497 167 S N 0.427 115.848 115.700 -0.466 0.000 2.447 167 S HA -0.125 4.343 4.470 -0.002 0.000 0.233 167 S C 1.801 176.047 174.600 -0.589 0.000 1.006 167 S CA 0.785 58.682 58.200 -0.505 0.000 0.957 167 S CB 0.085 62.920 63.200 -0.609 0.000 0.773 167 S HN 0.369 nan 8.310 nan 0.000 0.507 168 Q N 0.776 120.136 119.800 -0.734 0.000 2.354 168 Q HA 0.290 4.628 4.340 -0.002 0.000 0.203 168 Q C 0.769 176.506 176.000 -0.438 0.000 0.933 168 Q CA 0.618 56.009 55.803 -0.687 0.000 0.901 168 Q CB 0.160 28.350 28.738 -0.913 0.000 1.007 168 Q HN 0.655 nan 8.270 nan 0.000 0.495 169 K N 0.297 120.474 120.400 -0.373 0.000 2.727 169 K HA 0.348 4.666 4.320 -0.002 0.000 0.299 169 K C 0.176 176.629 176.600 -0.244 0.000 0.996 169 K CA -0.682 55.440 56.287 -0.275 0.000 1.212 169 K CB 0.508 32.868 32.500 -0.232 0.000 1.529 169 K HN -0.131 nan 8.250 nan 0.000 0.646 170 R N 1.740 122.094 120.500 -0.242 0.000 2.490 170 R HA 0.088 4.427 4.340 -0.002 0.000 0.278 170 R C 0.160 176.357 176.300 -0.173 0.000 1.069 170 R CA -0.544 55.412 56.100 -0.240 0.000 1.080 170 R CB 0.287 30.346 30.300 -0.402 0.000 1.030 170 R HN 0.474 nan 8.270 nan 0.000 0.491 171 N N 3.789 122.413 118.700 -0.128 0.000 2.454 171 N HA -0.032 4.707 4.740 -0.002 0.000 0.260 171 N C -1.497 173.978 175.510 -0.058 0.000 1.218 171 N CA -1.101 51.897 53.050 -0.087 0.000 0.904 171 N CB 0.948 39.402 38.487 -0.055 0.000 1.065 171 N HN 0.374 nan 8.380 nan 0.000 0.462 172 P HA -0.202 nan 4.420 nan 0.000 0.217 172 P C 0.940 178.228 177.300 -0.020 0.000 1.148 172 P CA 1.523 64.587 63.100 -0.060 0.000 0.828 172 P CB 0.398 32.045 31.700 -0.087 0.000 0.783 173 Q N -0.007 119.784 119.800 -0.015 0.000 2.200 173 Q HA -0.044 4.295 4.340 -0.002 0.000 0.197 173 Q C 2.193 178.202 176.000 0.014 0.000 0.953 173 Q CA 1.759 57.559 55.803 -0.005 0.000 0.851 173 Q CB -0.272 28.460 28.738 -0.009 0.000 0.938 173 Q HN 0.230 nan 8.270 nan 0.000 0.488 174 T N -3.252 111.314 114.554 0.020 0.000 3.014 174 T HA -0.071 4.277 4.350 -0.002 0.000 0.263 174 T C 0.369 175.131 174.700 0.104 0.000 1.078 174 T CA 1.019 63.141 62.100 0.037 0.000 1.135 174 T CB -0.189 68.688 68.868 0.014 0.000 0.895 174 T HN 0.620 nan 8.240 nan 0.000 0.480 175 H N -0.065 118.976 119.070 -0.048 0.000 2.969 175 H HA -0.089 4.466 4.556 -0.002 0.000 0.269 175 H C -0.763 174.537 175.328 -0.046 0.000 1.230 175 H CA 0.404 56.421 56.048 -0.052 0.000 1.123 175 H CB -2.207 27.530 29.762 -0.042 0.000 1.289 175 H HN 0.550 nan 8.280 nan 0.000 0.364 176 L N 0.209 121.388 121.223 -0.072 0.000 2.319 176 L HA 0.449 4.787 4.340 -0.002 0.000 0.267 176 L C 0.483 177.288 176.870 -0.108 0.000 1.011 176 L CA -1.438 53.350 54.840 -0.086 0.000 0.818 176 L CB 1.232 43.272 42.059 -0.032 0.000 1.316 176 L HN -0.105 nan 8.230 nan 0.000 0.432 177 K N 1.505 121.849 120.400 -0.093 0.000 2.401 177 K HA 0.092 4.411 4.320 -0.002 0.000 0.278 177 K C -0.739 175.830 176.600 -0.052 0.000 1.018 177 K CA 0.127 56.365 56.287 -0.082 0.000 0.981 177 K CB 0.407 32.881 32.500 -0.043 0.000 0.933 177 K HN 0.433 nan 8.250 nan 0.000 0.477 178 D N 4.098 124.460 120.400 -0.063 0.000 2.440 178 D HA 0.170 4.809 4.640 -0.002 0.000 0.252 178 D C -1.771 174.507 176.300 -0.035 0.000 1.180 178 D CA -1.951 52.019 54.000 -0.049 0.000 0.894 178 D CB 1.513 42.273 40.800 -0.067 0.000 1.111 178 D HN 0.092 nan 8.370 nan 0.000 0.544 179 P HA -0.081 nan 4.420 nan 0.000 0.222 179 P C 0.676 178.007 177.300 0.052 0.000 1.147 179 P CA 0.591 63.691 63.100 0.001 0.000 0.790 179 P CB 0.814 32.421 31.700 -0.155 0.000 0.780 180 D N -0.747 119.652 120.400 -0.002 0.000 2.144 180 D HA -0.043 4.595 4.640 -0.002 0.000 0.200 180 D C 2.136 178.433 176.300 -0.005 0.000 0.978 180 D CA 1.041 55.039 54.000 -0.004 0.000 0.833 180 D CB -0.513 40.282 40.800 -0.008 0.000 0.961 180 D HN 0.169 nan 8.370 nan 0.000 0.470 181 M N -0.278 119.295 119.600 -0.045 0.000 2.077 181 M HA -0.131 4.347 4.480 -0.002 0.000 0.261 181 M C 2.255 178.451 176.300 -0.174 0.000 1.070 181 M CA 0.846 56.092 55.300 -0.090 0.000 1.125 181 M CB -0.106 32.413 32.600 -0.134 0.000 1.339 181 M HN -0.111 nan 8.290 nan 0.000 0.409 182 V N -0.817 118.935 119.914 -0.270 0.000 2.233 182 V HA -0.288 3.830 4.120 -0.002 0.000 0.247 182 V C 1.766 177.461 176.094 -0.664 0.000 1.050 182 V CA 2.160 64.091 62.300 -0.614 0.000 1.010 182 V CB -0.863 30.622 31.823 -0.564 0.000 0.637 182 V HN 0.586 nan 8.190 nan 0.000 0.444 183 W N -0.080 121.188 121.300 -0.053 0.000 2.584 183 W HA -0.012 4.647 4.660 -0.002 0.000 0.264 183 W C 2.245 178.787 176.519 0.039 0.000 1.264 183 W CA 0.925 58.312 57.345 0.070 0.000 1.306 183 W CB -0.322 29.164 29.460 0.044 0.000 1.110 183 W HN 0.304 nan 8.180 nan 0.000 0.606 184 D N -0.258 120.223 120.400 0.134 0.000 2.117 184 D HA -0.231 4.408 4.640 -0.002 0.000 0.198 184 D C 1.824 178.203 176.300 0.132 0.000 0.982 184 D CA 1.187 55.250 54.000 0.104 0.000 0.828 184 D CB -0.379 40.474 40.800 0.089 0.000 0.967 184 D HN 0.122 nan 8.370 nan 0.000 0.464 185 F N -0.484 119.444 119.950 -0.037 0.000 2.084 185 F HA -0.091 4.434 4.527 -0.002 0.000 0.296 185 F C 1.850 177.707 175.800 0.095 0.000 1.111 185 F CA 1.211 59.199 58.000 -0.021 0.000 1.224 185 F CB -0.204 38.719 39.000 -0.129 0.000 0.991 185 F HN -0.002 nan 8.300 nan 0.000 0.471 186 W N 1.090 122.388 121.300 -0.004 0.000 2.358 186 W HA -0.169 4.490 4.660 -0.002 0.000 0.303 186 W C 3.087 179.534 176.519 -0.121 0.000 1.208 186 W CA 1.784 59.055 57.345 -0.123 0.000 1.274 186 W CB -1.719 27.628 29.460 -0.190 0.000 1.138 186 W HN 0.251 nan 8.180 nan 0.000 0.515 187 S N -0.383 115.450 115.700 0.223 0.000 2.402 187 S HA -0.144 4.324 4.470 -0.002 0.000 0.229 187 S C 1.859 176.460 174.600 0.001 0.000 1.021 187 S CA 1.071 59.331 58.200 0.101 0.000 0.974 187 S CB -0.793 62.489 63.200 0.136 0.000 0.800 187 S HN 0.028 nan 8.310 nan 0.000 0.484 188 L N 0.923 122.129 121.223 -0.028 0.000 2.240 188 L HA 0.276 4.615 4.340 -0.002 0.000 0.211 188 L C 0.932 177.708 176.870 -0.158 0.000 1.106 188 L CA 1.022 55.817 54.840 -0.075 0.000 0.793 188 L CB -0.503 41.517 42.059 -0.065 0.000 0.927 188 L HN 0.214 nan 8.230 nan 0.000 0.446 189 R N 0.188 120.538 120.500 -0.249 0.000 2.587 189 R HA 0.279 4.618 4.340 -0.002 0.000 0.283 189 R C -1.836 174.365 176.300 -0.165 0.000 1.472 189 R CA -1.933 54.007 56.100 -0.266 0.000 1.578 189 R CB 0.053 30.035 30.300 -0.530 0.000 1.130 189 R HN 0.051 nan 8.270 nan 0.000 0.602 190 P HA -0.173 nan 4.420 nan 0.000 0.229 190 P C 0.734 177.957 177.300 -0.129 0.000 1.150 190 P CA 0.928 63.944 63.100 -0.140 0.000 0.765 190 P CB 0.408 32.031 31.700 -0.127 0.000 0.783 191 E N 0.955 121.094 120.200 -0.102 0.000 2.338 191 E HA -0.115 4.234 4.350 -0.002 0.000 0.197 191 E C 1.583 178.123 176.600 -0.100 0.000 1.007 191 E CA 1.338 57.690 56.400 -0.081 0.000 0.849 191 E CB -0.985 28.690 29.700 -0.042 0.000 0.774 191 E HN 0.361 nan 8.360 nan 0.000 0.506 192 S N 0.971 116.593 115.700 -0.129 0.000 2.481 192 S HA -0.028 4.441 4.470 -0.002 0.000 0.231 192 S C 2.148 176.597 174.600 -0.251 0.000 0.996 192 S CA 0.263 58.350 58.200 -0.189 0.000 0.942 192 S CB -0.679 62.383 63.200 -0.230 0.000 0.768 192 S HN 0.213 nan 8.310 nan 0.000 0.520 193 L N 0.935 122.041 121.223 -0.194 0.000 2.021 193 L HA -0.262 4.076 4.340 -0.002 0.000 0.215 193 L C 2.860 179.722 176.870 -0.012 0.000 1.074 193 L CA 2.325 57.089 54.840 -0.126 0.000 0.760 193 L CB -0.911 41.077 42.059 -0.119 0.000 0.889 193 L HN 0.519 nan 8.230 nan 0.000 0.433 194 H N -0.876 118.090 119.070 -0.173 0.000 2.267 194 H HA -0.264 4.291 4.556 -0.002 0.000 0.297 194 H C 2.403 177.543 175.328 -0.314 0.000 1.080 194 H CA 1.693 57.613 56.048 -0.213 0.000 1.278 194 H CB 0.283 29.899 29.762 -0.243 0.000 1.365 194 H HN 0.212 nan 8.280 nan 0.000 0.489 195 Q N 0.542 120.113 119.800 -0.382 0.000 2.230 195 Q HA -0.070 4.269 4.340 -0.002 0.000 0.202 195 Q C 2.232 177.963 176.000 -0.447 0.000 0.963 195 Q CA 1.133 56.554 55.803 -0.636 0.000 0.866 195 Q CB -0.186 27.866 28.738 -1.143 0.000 0.931 195 Q HN 0.325 nan 8.270 nan 0.000 0.452 196 V N -0.001 119.724 119.914 -0.315 0.000 2.343 196 V HA -0.245 3.874 4.120 -0.002 0.000 0.247 196 V C 2.173 178.380 176.094 0.188 0.000 1.051 196 V CA 1.938 64.161 62.300 -0.129 0.000 1.036 196 V CB -0.658 30.950 31.823 -0.358 0.000 0.654 196 V HN 0.363 nan 8.190 nan 0.000 0.451 197 S N -0.347 115.460 115.700 0.179 0.000 2.368 197 S HA -0.194 4.275 4.470 -0.002 0.000 0.225 197 S C 1.772 176.508 174.600 0.227 0.000 1.030 197 S CA 1.846 60.251 58.200 0.341 0.000 0.999 197 S CB -0.457 62.983 63.200 0.400 0.000 0.844 197 S HN 0.623 nan 8.310 nan 0.000 0.459 198 F N 1.999 121.800 119.950 -0.249 0.000 2.146 198 F HA -0.049 4.477 4.527 -0.002 0.000 0.298 198 F C 1.920 177.709 175.800 -0.018 0.000 1.096 198 F CA 0.846 58.681 58.000 -0.274 0.000 1.275 198 F CB -0.340 38.368 39.000 -0.486 0.000 1.008 198 F HN 0.129 nan 8.300 nan 0.000 0.480 199 L N -0.244 121.067 121.223 0.147 0.000 2.012 199 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 199 L C 1.606 178.474 176.870 -0.003 0.000 1.073 199 L CA 1.933 56.830 54.840 0.095 0.000 0.748 199 L CB -1.112 41.072 42.059 0.210 0.000 0.891 199 L HN 0.117 nan 8.230 nan 0.000 0.431 200 F N -0.435 119.578 119.950 0.105 0.000 2.769 200 F HA 0.143 4.669 4.527 -0.002 0.000 0.304 200 F C 1.591 177.442 175.800 0.085 0.000 1.158 200 F CA 0.247 58.322 58.000 0.125 0.000 1.398 200 F CB -0.675 38.446 39.000 0.200 0.000 1.094 200 F HN 0.183 nan 8.300 nan 0.000 0.553 201 S N -1.407 114.379 115.700 0.144 0.000 2.694 201 S HA 0.160 4.629 4.470 -0.002 0.000 0.278 201 S C 1.158 175.740 174.600 -0.030 0.000 1.152 201 S CA -0.704 57.546 58.200 0.083 0.000 1.010 201 S CB 0.729 64.007 63.200 0.130 0.000 1.104 201 S HN 0.059 nan 8.310 nan 0.000 0.547 202 D N 0.552 120.929 120.400 -0.038 0.000 2.182 202 D HA -0.062 4.576 4.640 -0.002 0.000 0.201 202 D C 1.883 178.126 176.300 -0.094 0.000 0.986 202 D CA 0.901 54.871 54.000 -0.051 0.000 0.847 202 D CB -0.228 40.551 40.800 -0.034 0.000 0.942 202 D HN 0.389 nan 8.370 nan 0.000 0.467 203 R N 0.498 120.880 120.500 -0.197 0.000 2.293 203 R HA -0.018 4.321 4.340 -0.002 0.000 0.219 203 R C 2.142 178.306 176.300 -0.227 0.000 1.091 203 R CA 0.653 56.590 56.100 -0.273 0.000 1.004 203 R CB -0.755 29.139 30.300 -0.678 0.000 0.865 203 R HN 0.208 nan 8.270 nan 0.000 0.469 204 G N 0.816 109.491 108.800 -0.208 0.000 2.448 204 G HA2 -0.123 3.836 3.960 -0.002 0.000 0.219 204 G HA3 -0.123 3.836 3.960 -0.002 0.000 0.219 204 G C 0.847 175.724 174.900 -0.040 0.000 1.127 204 G CA 0.275 45.308 45.100 -0.113 0.000 0.766 204 G HN 0.251 nan 8.290 nan 0.000 0.552 205 I N 1.434 121.984 120.570 -0.034 0.000 2.668 205 I HA 0.251 4.420 4.170 -0.002 0.000 0.276 205 I C -2.646 173.479 176.117 0.014 0.000 1.139 205 I CA -2.013 59.281 61.300 -0.010 0.000 1.133 205 I CB 2.350 40.328 38.000 -0.036 0.000 1.327 205 I HN -0.162 nan 8.210 nan 0.000 0.520 206 P HA -0.020 nan 4.420 nan 0.000 0.269 206 P C -0.301 177.051 177.300 0.086 0.000 1.209 206 P CA -0.151 63.005 63.100 0.093 0.000 0.776 206 P CB 0.646 32.433 31.700 0.145 0.000 0.876 207 D N 2.402 122.870 120.400 0.114 0.000 2.551 207 D HA 0.310 4.948 4.640 -0.002 0.000 0.223 207 D C 0.784 177.239 176.300 0.258 0.000 1.144 207 D CA 0.752 54.849 54.000 0.163 0.000 1.025 207 D CB -1.163 39.685 40.800 0.081 0.000 1.085 207 D HN 0.573 nan 8.370 nan 0.000 0.506 208 G N 3.022 111.921 108.800 0.164 0.000 2.760 208 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.246 208 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.246 208 G C 0.687 175.462 174.900 -0.208 0.000 1.359 208 G CA -0.466 44.576 45.100 -0.096 0.000 0.861 208 G HN 0.536 nan 8.290 nan 0.000 0.541 209 H N 0.425 119.363 119.070 -0.220 0.000 2.512 209 H HA 0.063 4.618 4.556 -0.002 0.000 0.279 209 H C 2.701 177.810 175.328 -0.365 0.000 0.999 209 H CA 1.355 57.085 56.048 -0.530 0.000 1.283 209 H CB 0.160 29.102 29.762 -1.367 0.000 1.421 209 H HN 0.521 nan 8.280 nan 0.000 0.554 210 R N 0.227 120.618 120.500 -0.182 0.000 2.275 210 R HA 0.009 4.348 4.340 -0.002 0.000 0.199 210 R C 0.326 176.430 176.300 -0.327 0.000 0.989 210 R CA 0.453 56.419 56.100 -0.223 0.000 1.016 210 R CB 0.059 30.102 30.300 -0.428 0.000 0.918 210 R HN 0.429 nan 8.270 nan 0.000 0.473 211 H N 0.271 119.375 119.070 0.057 0.000 2.524 211 H HA 0.238 4.792 4.556 -0.002 0.000 0.297 211 H C -0.052 175.370 175.328 0.156 0.000 1.115 211 H CA -0.425 55.665 56.048 0.070 0.000 1.027 211 H CB 0.185 29.971 29.762 0.040 0.000 1.591 211 H HN 0.095 nan 8.280 nan 0.000 0.543 212 M N -1.761 118.047 119.600 0.347 0.000 2.575 212 M HA 0.524 5.003 4.480 -0.002 0.000 0.284 212 M C -1.348 175.300 176.300 0.581 0.000 1.253 212 M CA -1.176 54.365 55.300 0.401 0.000 0.861 212 M CB 2.207 35.020 32.600 0.355 0.000 1.733 212 M HN -0.191 nan 8.290 nan 0.000 0.462 213 N N 0.078 119.050 118.700 0.453 0.000 2.448 213 N HA 0.811 5.550 4.740 -0.002 0.000 0.274 213 N C -0.596 174.964 175.510 0.083 0.000 1.239 213 N CA -0.118 53.111 53.050 0.297 0.000 0.982 213 N CB 1.455 39.948 38.487 0.010 0.000 1.199 213 N HN 0.900 nan 8.380 nan 0.000 0.576 214 G N -0.845 107.530 108.800 -0.708 0.000 2.620 214 G HA2 0.674 4.633 3.960 -0.002 0.000 0.301 214 G HA3 0.674 4.633 3.960 -0.002 0.000 0.301 214 G C -1.906 171.881 174.900 -1.856 0.000 1.347 214 G CA -0.319 43.941 45.100 -1.399 0.000 0.971 214 G HN 0.398 nan 8.290 nan 0.000 0.488 215 Y N -0.563 119.202 120.300 -0.892 0.000 2.534 215 Y HA 0.489 5.038 4.550 -0.002 0.000 0.345 215 Y C 1.132 176.872 175.900 -0.266 0.000 1.031 215 Y CA -0.483 57.281 58.100 -0.559 0.000 1.022 215 Y CB 2.569 40.752 38.460 -0.461 0.000 1.292 215 Y HN 0.655 nan 8.280 nan 0.000 0.459 216 G N -0.038 108.815 108.800 0.087 0.000 2.572 216 G HA2 0.114 4.073 3.960 -0.002 0.000 0.216 216 G HA3 0.114 4.073 3.960 -0.002 0.000 0.216 216 G C 0.854 175.827 174.900 0.122 0.000 1.133 216 G CA 0.868 46.121 45.100 0.255 0.000 0.791 216 G HN 0.733 nan 8.290 nan 0.000 0.538 217 S N -0.738 114.914 115.700 -0.080 0.000 1.694 217 S HA -0.261 4.208 4.470 -0.002 0.000 0.236 217 S C 0.966 175.385 174.600 -0.302 0.000 0.821 217 S CA 1.434 59.459 58.200 -0.293 0.000 1.530 217 S CB -1.293 61.663 63.200 -0.408 0.000 1.703 217 S HN 0.662 nan 8.310 nan 0.000 0.517 218 H N 2.108 121.085 119.070 -0.154 0.000 2.822 218 H HA 0.294 4.849 4.556 -0.002 0.000 0.373 218 H C 0.522 175.607 175.328 -0.405 0.000 1.223 218 H CA 1.038 56.873 56.048 -0.355 0.000 1.436 218 H CB -0.029 29.340 29.762 -0.656 0.000 1.439 218 H HN 0.394 nan 8.280 nan 0.000 0.618 219 T N 2.944 117.328 114.554 -0.283 0.000 2.771 219 T HA 0.331 4.680 4.350 -0.002 0.000 0.291 219 T C 0.091 174.657 174.700 -0.223 0.000 0.954 219 T CA -0.216 61.734 62.100 -0.250 0.000 1.045 219 T CB 0.025 68.854 68.868 -0.066 0.000 0.917 219 T HN 0.213 nan 8.240 nan 0.000 0.484 220 F N 1.390 121.372 119.950 0.053 0.000 2.629 220 F HA 0.660 5.186 4.527 -0.002 0.000 0.386 220 F C 0.596 176.562 175.800 0.277 0.000 1.135 220 F CA -1.149 56.950 58.000 0.164 0.000 1.116 220 F CB 1.273 40.417 39.000 0.241 0.000 1.426 220 F HN 0.195 nan 8.300 nan 0.000 0.501 221 K N 1.185 121.876 120.400 0.486 0.000 2.427 221 K HA 0.634 4.953 4.320 -0.002 0.000 0.252 221 K C -1.941 174.783 176.600 0.206 0.000 0.931 221 K CA -0.460 56.040 56.287 0.354 0.000 0.793 221 K CB 1.519 34.220 32.500 0.336 0.000 1.211 221 K HN 0.541 nan 8.250 nan 0.000 0.426 222 L N 3.575 124.865 121.223 0.112 0.000 2.346 222 L HA 0.599 4.938 4.340 -0.002 0.000 0.274 222 L C -0.841 176.029 176.870 0.000 0.000 1.007 222 L CA -1.336 53.549 54.840 0.075 0.000 0.818 222 L CB 2.037 44.149 42.059 0.089 0.000 1.284 222 L HN 0.305 nan 8.230 nan 0.000 0.424 223 V N 1.854 121.769 119.914 0.001 0.000 2.483 223 V HA 0.314 4.432 4.120 -0.002 0.000 0.297 223 V C -0.238 175.860 176.094 0.007 0.000 1.027 223 V CA -0.879 61.396 62.300 -0.042 0.000 0.855 223 V CB 1.690 33.496 31.823 -0.029 0.000 0.995 223 V HN 0.904 nan 8.190 nan 0.000 0.424 224 N N 4.370 123.071 118.700 0.002 0.000 2.418 224 N HA 0.415 5.154 4.740 -0.002 0.000 0.283 224 N C 1.144 176.660 175.510 0.009 0.000 1.267 224 N CA -0.045 53.015 53.050 0.016 0.000 0.975 224 N CB 0.807 39.295 38.487 0.002 0.000 1.167 224 N HN 0.536 nan 8.380 nan 0.000 0.581 225 A N -0.618 122.207 122.820 0.008 0.000 2.070 225 A HA -0.120 4.199 4.320 -0.002 0.000 0.220 225 A C 1.371 178.956 177.584 0.003 0.000 1.159 225 A CA 1.149 53.190 52.037 0.007 0.000 0.656 225 A CB -1.139 17.864 19.000 0.006 0.000 0.800 225 A HN 0.822 nan 8.150 nan 0.000 0.453 226 N N -1.433 117.265 118.700 -0.004 0.000 2.336 226 N HA 0.282 5.021 4.740 -0.002 0.000 0.189 226 N C 0.941 176.452 175.510 0.001 0.000 1.113 226 N CA 0.383 53.430 53.050 -0.006 0.000 0.858 226 N CB 0.271 38.748 38.487 -0.016 0.000 0.970 226 N HN 0.558 nan 8.380 nan 0.000 0.471 227 G N 1.180 109.987 108.800 0.012 0.000 2.157 227 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.239 227 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.239 227 G C -0.315 174.615 174.900 0.049 0.000 0.982 227 G CA -0.246 44.883 45.100 0.048 0.000 0.650 227 G HN 0.357 nan 8.290 nan 0.000 0.527 228 E N 0.276 120.458 120.200 -0.031 0.000 2.301 228 E HA 0.676 5.025 4.350 -0.002 0.000 0.275 228 E C 0.396 176.867 176.600 -0.214 0.000 1.030 228 E CA 0.192 56.525 56.400 -0.112 0.000 0.852 228 E CB 1.547 31.190 29.700 -0.095 0.000 1.060 228 E HN 0.754 nan 8.360 nan 0.000 0.401 229 A N 1.811 124.369 122.820 -0.438 0.000 2.469 229 A HA 0.766 5.085 4.320 -0.002 0.000 0.299 229 A C -0.828 176.514 177.584 -0.405 0.000 1.098 229 A CA -0.708 51.033 52.037 -0.493 0.000 0.737 229 A CB 1.369 19.824 19.000 -0.908 0.000 1.312 229 A HN 0.435 nan 8.150 nan 0.000 0.414 230 V N -2.148 117.693 119.914 -0.121 0.000 3.159 230 V HA 0.760 4.878 4.120 -0.002 0.000 0.308 230 V C -1.357 174.763 176.094 0.043 0.000 1.190 230 V CA -1.082 61.237 62.300 0.032 0.000 1.037 230 V CB 1.172 33.033 31.823 0.062 0.000 1.060 230 V HN 0.766 nan 8.190 nan 0.000 0.437 231 Y N 1.231 121.697 120.300 0.277 0.000 2.352 231 Y HA 0.818 5.367 4.550 -0.002 0.000 0.326 231 Y C 0.698 176.776 175.900 0.297 0.000 1.166 231 Y CA -0.344 57.920 58.100 0.274 0.000 1.182 231 Y CB 1.549 40.182 38.460 0.288 0.000 1.216 231 Y HN 1.258 nan 8.280 nan 0.000 0.474 232 C N 0.972 120.508 119.300 0.393 0.000 3.323 232 C HA 0.831 5.290 4.460 -0.002 0.000 0.324 232 C C -1.527 173.287 174.990 -0.293 0.000 1.428 232 C CA -1.193 57.878 59.018 0.089 0.000 1.368 232 C CB 2.153 29.784 27.740 -0.182 0.000 1.731 232 C HN 0.718 nan 8.230 nan 0.000 0.455 233 K N 0.545 120.705 120.400 -0.400 0.000 2.422 233 K HA 0.657 4.976 4.320 -0.002 0.000 0.251 233 K C -1.784 174.654 176.600 -0.271 0.000 0.933 233 K CA -0.087 55.958 56.287 -0.404 0.000 0.798 233 K CB 1.835 34.086 32.500 -0.414 0.000 1.238 233 K HN 0.725 nan 8.250 nan 0.000 0.428 234 F N 1.762 121.713 119.950 0.002 0.000 2.450 234 F HA 0.415 4.941 4.527 -0.002 0.000 0.332 234 F C 0.752 176.411 175.800 -0.236 0.000 1.093 234 F CA -0.286 57.681 58.000 -0.054 0.000 1.003 234 F CB 1.207 40.204 39.000 -0.005 0.000 1.151 234 F HN 0.269 nan 8.300 nan 0.000 0.474 235 H N 2.355 121.360 119.070 -0.108 0.000 2.894 235 H HA 0.319 4.874 4.556 -0.002 0.000 0.367 235 H C -1.608 173.631 175.328 -0.149 0.000 1.144 235 H CA -0.832 55.113 56.048 -0.172 0.000 1.180 235 H CB 2.392 32.129 29.762 -0.041 0.000 1.758 235 H HN 0.702 nan 8.280 nan 0.000 0.541 236 Y N 0.488 120.644 120.300 -0.241 0.000 2.445 236 Y HA 0.354 4.903 4.550 -0.002 0.000 0.332 236 Y C -0.552 175.488 175.900 0.234 0.000 1.037 236 Y CA -1.302 56.787 58.100 -0.020 0.000 1.296 236 Y CB 0.658 39.065 38.460 -0.088 0.000 1.099 236 Y HN 0.117 nan 8.280 nan 0.000 0.496 237 K N 1.929 122.591 120.400 0.437 0.000 2.350 237 K HA 0.139 4.457 4.320 -0.002 0.000 0.279 237 K C 0.225 177.078 176.600 0.421 0.000 1.027 237 K CA -0.233 56.287 56.287 0.388 0.000 0.969 237 K CB 1.678 34.393 32.500 0.359 0.000 0.954 237 K HN 0.783 nan 8.250 nan 0.000 0.474 238 T N 1.634 116.352 114.554 0.274 0.000 2.870 238 T HA 0.026 4.375 4.350 -0.002 0.000 0.300 238 T C 0.473 175.073 174.700 -0.167 0.000 0.989 238 T CA -0.371 61.581 62.100 -0.246 0.000 1.139 238 T CB 0.169 68.972 68.868 -0.108 0.000 0.920 238 T HN 0.296 nan 8.240 nan 0.000 0.537 239 D N 3.732 123.948 120.400 -0.307 0.000 2.355 239 D HA 0.027 4.666 4.640 -0.002 0.000 0.218 239 D C 1.442 177.667 176.300 -0.125 0.000 1.004 239 D CA 0.561 54.482 54.000 -0.132 0.000 0.880 239 D CB 0.397 41.135 40.800 -0.103 0.000 0.911 239 D HN 0.595 nan 8.370 nan 0.000 0.528 240 Q N 0.052 119.729 119.800 -0.204 0.000 2.360 240 Q HA 0.342 4.681 4.340 -0.002 0.000 0.202 240 Q C 0.647 176.704 176.000 0.095 0.000 0.915 240 Q CA 0.098 55.842 55.803 -0.099 0.000 0.943 240 Q CB 0.729 29.293 28.738 -0.291 0.000 1.064 240 Q HN 0.171 nan 8.270 nan 0.000 0.511 241 G N 0.818 109.657 108.800 0.066 0.000 2.764 241 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.686 241 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.686 241 G C -0.614 174.392 174.900 0.176 0.000 1.258 241 G CA -0.930 44.238 45.100 0.113 0.000 0.846 241 G HN 0.112 nan 8.290 nan 0.000 0.596 242 I N 1.755 122.409 120.570 0.140 0.000 2.598 242 I HA 0.279 4.448 4.170 -0.002 0.000 0.284 242 I C 0.776 176.940 176.117 0.079 0.000 1.140 242 I CA 0.763 62.153 61.300 0.150 0.000 1.420 242 I CB 1.005 39.092 38.000 0.145 0.000 1.387 242 I HN 0.635 nan 8.210 nan 0.000 0.553 243 K N 6.310 126.751 120.400 0.068 0.000 2.535 243 K HA 0.416 4.735 4.320 -0.002 0.000 0.251 243 K C -1.077 175.523 176.600 -0.002 0.000 0.942 243 K CA -0.651 55.599 56.287 -0.061 0.000 0.798 243 K CB 1.858 34.138 32.500 -0.367 0.000 1.267 243 K HN 0.535 nan 8.250 nan 0.000 0.434 244 N N 2.897 121.588 118.700 -0.016 0.000 2.531 244 N HA 0.528 5.267 4.740 -0.002 0.000 0.290 244 N C -0.928 174.565 175.510 -0.028 0.000 1.257 244 N CA -0.588 52.459 53.050 -0.004 0.000 0.863 244 N CB 1.188 39.670 38.487 -0.008 0.000 1.320 244 N HN 0.377 nan 8.380 nan 0.000 0.538 245 L N 0.580 121.784 121.223 -0.032 0.000 2.334 245 L HA 0.387 4.726 4.340 -0.002 0.000 0.276 245 L C 0.632 177.472 176.870 -0.049 0.000 1.014 245 L CA -0.754 54.052 54.840 -0.057 0.000 0.815 245 L CB 1.738 43.740 42.059 -0.093 0.000 1.268 245 L HN 0.615 nan 8.230 nan 0.000 0.428 246 S N 0.928 116.599 115.700 -0.048 0.000 2.592 246 S HA 0.189 4.657 4.470 -0.002 0.000 0.271 246 S C 1.161 175.741 174.600 -0.034 0.000 1.326 246 S CA -0.905 57.276 58.200 -0.033 0.000 1.024 246 S CB 1.567 64.751 63.200 -0.027 0.000 0.921 246 S HN 0.343 nan 8.310 nan 0.000 0.527 247 V N 2.154 122.059 119.914 -0.015 0.000 2.380 247 V HA -0.222 3.896 4.120 -0.002 0.000 0.251 247 V C 2.487 178.572 176.094 -0.014 0.000 1.063 247 V CA 2.487 64.782 62.300 -0.008 0.000 1.055 247 V CB -1.362 30.473 31.823 0.020 0.000 0.657 247 V HN 0.887 nan 8.190 nan 0.000 0.455 248 E N 0.024 120.217 120.200 -0.013 0.000 2.028 248 E HA -0.176 4.172 4.350 -0.002 0.000 0.191 248 E C 1.972 178.550 176.600 -0.037 0.000 0.988 248 E CA 1.409 57.799 56.400 -0.016 0.000 0.799 248 E CB -0.468 29.226 29.700 -0.011 0.000 0.755 248 E HN 0.545 nan 8.360 nan 0.000 0.447 249 D N 0.235 120.604 120.400 -0.052 0.000 2.104 249 D HA -0.123 4.516 4.640 -0.002 0.000 0.194 249 D C 1.870 178.099 176.300 -0.118 0.000 0.994 249 D CA 1.686 55.636 54.000 -0.083 0.000 0.830 249 D CB -0.439 40.306 40.800 -0.092 0.000 0.959 249 D HN 0.207 nan 8.370 nan 0.000 0.452 250 A N 0.679 123.433 122.820 -0.110 0.000 1.908 250 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 250 A C 2.272 179.802 177.584 -0.091 0.000 1.181 250 A CA 2.363 54.326 52.037 -0.123 0.000 0.627 250 A CB -0.805 18.142 19.000 -0.087 0.000 0.818 250 A HN 0.247 nan 8.150 nan 0.000 0.445 251 A N -0.542 122.244 122.820 -0.058 0.000 1.898 251 A HA -0.133 4.186 4.320 -0.002 0.000 0.216 251 A C 2.259 179.819 177.584 -0.039 0.000 1.181 251 A CA 1.628 53.644 52.037 -0.036 0.000 0.620 251 A CB -0.488 18.503 19.000 -0.016 0.000 0.819 251 A HN 0.551 nan 8.150 nan 0.000 0.442 252 R N -0.291 120.180 120.500 -0.048 0.000 2.070 252 R HA -0.076 4.262 4.340 -0.002 0.000 0.233 252 R C 2.004 178.272 176.300 -0.054 0.000 1.137 252 R CA 1.702 57.776 56.100 -0.043 0.000 0.945 252 R CB -0.455 29.818 30.300 -0.045 0.000 0.845 252 R HN 0.511 nan 8.270 nan 0.000 0.430 253 L N 0.961 122.125 121.223 -0.098 0.000 2.131 253 L HA -0.163 4.176 4.340 -0.002 0.000 0.210 253 L C 2.595 179.428 176.870 -0.062 0.000 1.092 253 L CA 1.516 56.286 54.840 -0.117 0.000 0.759 253 L CB -0.491 41.388 42.059 -0.300 0.000 0.903 253 L HN 0.371 nan 8.230 nan 0.000 0.435 254 S N -0.926 114.739 115.700 -0.057 0.000 2.442 254 S HA -0.245 4.223 4.470 -0.002 0.000 0.236 254 S C 1.890 176.485 174.600 -0.007 0.000 1.007 254 S CA 1.262 59.448 58.200 -0.024 0.000 0.965 254 S CB -0.194 62.992 63.200 -0.024 0.000 0.773 254 S HN 0.561 nan 8.310 nan 0.000 0.504 255 Q N 0.960 120.753 119.800 -0.011 0.000 2.387 255 Q HA 0.106 4.445 4.340 -0.002 0.000 0.212 255 Q C 1.791 177.794 176.000 0.004 0.000 0.925 255 Q CA 0.858 56.660 55.803 -0.002 0.000 0.901 255 Q CB -0.208 28.528 28.738 -0.004 0.000 1.020 255 Q HN 0.730 nan 8.270 nan 0.000 0.545 256 E N 0.580 120.781 120.200 0.001 0.000 2.047 256 E HA -0.116 4.233 4.350 -0.002 0.000 0.191 256 E C -0.131 176.486 176.600 0.029 0.000 0.987 256 E CA 1.141 57.548 56.400 0.012 0.000 0.799 256 E CB 0.276 29.981 29.700 0.010 0.000 0.752 256 E HN 0.137 nan 8.360 nan 0.000 0.449 257 D N -1.372 119.053 120.400 0.042 0.000 2.364 257 D HA 0.139 4.778 4.640 -0.002 0.000 0.251 257 D C -2.343 174.007 176.300 0.084 0.000 1.282 257 D CA -2.000 52.045 54.000 0.075 0.000 0.927 257 D CB 1.120 42.003 40.800 0.138 0.000 1.267 257 D HN -0.243 nan 8.370 nan 0.000 0.531 258 P HA -0.002 nan 4.420 nan 0.000 0.223 258 P C -0.137 177.208 177.300 0.076 0.000 1.144 258 P CA 0.824 63.955 63.100 0.052 0.000 0.783 258 P CB 0.321 32.040 31.700 0.032 0.000 0.771 259 D N -2.489 117.959 120.400 0.081 0.000 2.755 259 D HA 0.057 4.696 4.640 -0.002 0.000 0.257 259 D C 0.960 177.320 176.300 0.100 0.000 1.291 259 D CA -0.451 53.597 54.000 0.080 0.000 0.836 259 D CB -0.514 40.304 40.800 0.029 0.000 1.059 259 D HN 0.185 nan 8.370 nan 0.000 0.486 260 Y N 1.724 122.024 120.300 -0.000 0.000 2.151 260 Y HA -0.234 4.315 4.550 -0.002 0.000 0.284 260 Y C 2.280 178.156 175.900 -0.040 0.000 1.166 260 Y CA 2.214 60.304 58.100 -0.016 0.000 1.163 260 Y CB 0.037 38.480 38.460 -0.028 0.000 0.974 260 Y HN 0.136 nan 8.280 nan 0.000 0.511 261 G N 0.194 108.981 108.800 -0.020 0.000 2.404 261 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.215 261 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.215 261 G C 1.663 176.547 174.900 -0.026 0.000 1.174 261 G CA 1.232 46.186 45.100 -0.244 0.000 0.780 261 G HN 0.491 nan 8.290 nan 0.000 0.537 262 I N 0.126 120.771 120.570 0.125 0.000 2.163 262 I HA -0.176 3.993 4.170 -0.002 0.000 0.243 262 I C 2.834 179.033 176.117 0.136 0.000 1.085 262 I CA 1.374 62.789 61.300 0.191 0.000 1.347 262 I CB -0.301 37.787 38.000 0.146 0.000 1.044 262 I HN 0.121 nan 8.210 nan 0.000 0.408 263 R N 1.154 121.671 120.500 0.028 0.000 2.082 263 R HA -0.265 4.074 4.340 -0.002 0.000 0.234 263 R C 2.073 178.374 176.300 0.002 0.000 1.136 263 R CA 2.593 58.697 56.100 0.006 0.000 0.935 263 R CB -0.464 29.803 30.300 -0.055 0.000 0.842 263 R HN 0.349 nan 8.270 nan 0.000 0.430 264 D N -0.173 120.119 120.400 -0.179 0.000 2.126 264 D HA -0.240 4.399 4.640 -0.002 0.000 0.190 264 D C 1.957 178.227 176.300 -0.050 0.000 1.001 264 D CA 1.625 55.499 54.000 -0.210 0.000 0.841 264 D CB -0.100 40.430 40.800 -0.449 0.000 0.949 264 D HN 0.217 nan 8.370 nan 0.000 0.446 265 L N -0.603 120.622 121.223 0.005 0.000 2.017 265 L HA -0.032 4.307 4.340 -0.002 0.000 0.208 265 L C 2.041 179.004 176.870 0.156 0.000 1.073 265 L CA 1.649 56.540 54.840 0.085 0.000 0.745 265 L CB -1.083 41.074 42.059 0.164 0.000 0.894 265 L HN 0.208 nan 8.230 nan 0.000 0.432 266 F N 0.512 120.514 119.950 0.086 0.000 2.095 266 F HA -0.274 4.252 4.527 -0.001 0.000 0.298 266 F C 2.358 178.215 175.800 0.094 0.000 1.104 266 F CA 2.026 60.094 58.000 0.113 0.000 1.232 266 F CB -0.434 38.633 39.000 0.112 0.000 0.987 266 F HN 0.245 nan 8.300 nan 0.000 0.475 267 N N 0.678 119.574 118.700 0.327 0.000 2.120 267 N HA -0.157 4.582 4.740 -0.002 0.000 0.188 267 N C 2.023 177.581 175.510 0.081 0.000 1.024 267 N CA 1.452 54.627 53.050 0.207 0.000 0.852 267 N CB -0.934 37.640 38.487 0.146 0.000 1.003 267 N HN 0.415 nan 8.380 nan 0.000 0.424 268 A N 1.432 124.281 122.820 0.048 0.000 1.865 268 A HA -0.124 4.194 4.320 -0.002 0.000 0.217 268 A C 2.351 179.947 177.584 0.020 0.000 1.191 268 A CA 1.201 53.246 52.037 0.013 0.000 0.623 268 A CB -0.791 18.208 19.000 -0.001 0.000 0.826 268 A HN 0.243 nan 8.150 nan 0.000 0.444 269 I N -0.436 120.169 120.570 0.058 0.000 2.252 269 I HA -0.238 3.931 4.170 -0.002 0.000 0.245 269 I C 2.878 179.043 176.117 0.081 0.000 1.102 269 I CA 1.015 62.402 61.300 0.146 0.000 1.385 269 I CB -0.342 37.717 38.000 0.097 0.000 1.064 269 I HN 0.360 nan 8.210 nan 0.000 0.414 270 A N 0.477 123.262 122.820 -0.059 0.000 2.067 270 A HA -0.162 4.157 4.320 -0.002 0.000 0.219 270 A C 2.141 179.735 177.584 0.017 0.000 1.158 270 A CA 1.977 53.989 52.037 -0.041 0.000 0.661 270 A CB -0.894 18.094 19.000 -0.020 0.000 0.801 270 A HN 0.534 nan 8.150 nan 0.000 0.452 271 T N -5.144 109.408 114.554 -0.002 0.000 3.105 271 T HA 0.437 4.786 4.350 -0.002 0.000 0.253 271 T C 1.295 175.922 174.700 -0.121 0.000 1.047 271 T CA 0.958 63.041 62.100 -0.030 0.000 0.944 271 T CB 0.207 69.069 68.868 -0.010 0.000 1.016 271 T HN 1.570 nan 8.240 nan 0.000 0.544 272 G N 2.149 110.818 108.800 -0.218 0.000 2.176 272 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.253 272 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.253 272 G C 0.191 174.606 174.900 -0.809 0.000 0.979 272 G CA -0.010 44.731 45.100 -0.598 0.000 0.641 272 G HN 0.600 nan 8.290 nan 0.000 0.530 273 K N 1.224 121.390 120.400 -0.391 0.000 2.278 273 K HA 0.299 4.618 4.320 -0.002 0.000 0.237 273 K C -0.280 176.244 176.600 -0.126 0.000 1.229 273 K CA -0.331 55.810 56.287 -0.244 0.000 1.155 273 K CB -0.222 32.210 32.500 -0.113 0.000 1.590 273 K HN 0.528 nan 8.250 nan 0.000 0.290 274 Y N 3.131 123.428 120.300 -0.004 0.000 2.605 274 Y HA 0.019 4.568 4.550 -0.002 0.000 0.336 274 Y C -1.398 174.487 175.900 -0.025 0.000 1.111 274 Y CA -2.241 55.862 58.100 0.005 0.000 1.422 274 Y CB -0.189 38.288 38.460 0.028 0.000 1.193 274 Y HN 0.347 nan 8.280 nan 0.000 0.526 275 P HA 0.091 nan 4.420 nan 0.000 0.275 275 P C -0.779 176.499 177.300 -0.036 0.000 1.227 275 P CA -0.253 62.796 63.100 -0.084 0.000 0.781 275 P CB 1.601 33.245 31.700 -0.094 0.000 0.906 276 S N 1.877 117.413 115.700 -0.273 0.000 2.569 276 S HA 0.685 5.154 4.470 -0.002 0.000 0.280 276 S C -1.424 173.084 174.600 -0.153 0.000 1.111 276 S CA -0.800 57.400 58.200 0.002 0.000 0.887 276 S CB 1.625 64.852 63.200 0.044 0.000 1.095 276 S HN 0.522 nan 8.310 nan 0.000 0.476 277 W N 0.842 122.260 121.300 0.196 0.000 2.819 277 W HA 0.396 5.055 4.660 -0.002 0.000 0.337 277 W C -0.832 175.822 176.519 0.225 0.000 1.077 277 W CA -0.732 56.767 57.345 0.256 0.000 1.226 277 W CB 2.540 32.235 29.460 0.391 0.000 1.419 277 W HN 0.591 nan 8.180 nan 0.000 0.502 278 T N 3.074 117.853 114.554 0.376 0.000 2.743 278 T HA 0.208 4.557 4.350 -0.002 0.000 0.293 278 T C -0.667 174.120 174.700 0.145 0.000 0.945 278 T CA -0.098 62.102 62.100 0.167 0.000 1.030 278 T CB 0.425 69.303 68.868 0.017 0.000 0.912 278 T HN 0.122 nan 8.240 nan 0.000 0.483 279 F N 4.409 124.364 119.950 0.007 0.000 2.424 279 F HA 0.485 5.011 4.527 -0.002 0.000 0.356 279 F C -0.676 175.082 175.800 -0.069 0.000 1.110 279 F CA -0.490 57.589 58.000 0.132 0.000 1.161 279 F CB 0.275 39.483 39.000 0.348 0.000 1.115 279 F HN 0.527 nan 8.300 nan 0.000 0.507 280 Y N 5.312 125.599 120.300 -0.022 0.000 2.633 280 Y HA 0.690 5.238 4.550 -0.002 0.000 0.339 280 Y C -0.245 175.648 175.900 -0.011 0.000 1.045 280 Y CA -1.364 56.746 58.100 0.016 0.000 1.098 280 Y CB 1.675 40.102 38.460 -0.055 0.000 1.296 280 Y HN 0.424 nan 8.280 nan 0.000 0.494 281 I N -1.262 119.432 120.570 0.206 0.000 2.802 281 I HA 0.622 4.790 4.170 -0.002 0.000 0.298 281 I C -1.557 174.592 176.117 0.053 0.000 1.176 281 I CA -1.131 60.225 61.300 0.093 0.000 1.025 281 I CB 2.479 40.473 38.000 -0.010 0.000 1.243 281 I HN 0.493 nan 8.210 nan 0.000 0.424 282 Q N 2.926 122.772 119.800 0.077 0.000 2.274 282 Q HA 0.717 5.056 4.340 -0.002 0.000 0.260 282 Q C -1.352 174.767 176.000 0.199 0.000 0.974 282 Q CA -0.992 54.921 55.803 0.185 0.000 0.876 282 Q CB 3.252 32.212 28.738 0.370 0.000 1.297 282 Q HN 0.592 nan 8.270 nan 0.000 0.446 283 V N 3.420 123.422 119.914 0.147 0.000 2.540 283 V HA 0.501 4.619 4.120 -0.002 0.000 0.302 283 V C -0.624 175.514 176.094 0.073 0.000 1.035 283 V CA -0.604 61.712 62.300 0.026 0.000 0.873 283 V CB 1.816 33.431 31.823 -0.347 0.000 0.992 283 V HN 0.770 nan 8.190 nan 0.000 0.428 284 M N 5.201 124.775 119.600 -0.044 0.000 2.151 284 M HA 0.441 4.920 4.480 -0.002 0.000 0.290 284 M C 0.049 176.348 176.300 -0.002 0.000 0.965 284 M CA -0.371 54.785 55.300 -0.239 0.000 0.930 284 M CB 1.871 33.797 32.600 -1.124 0.000 1.560 284 M HN 0.855 nan 8.290 nan 0.000 0.438 285 T N 1.144 115.742 114.554 0.072 0.000 2.898 285 T HA 0.198 4.547 4.350 -0.002 0.000 0.301 285 T C 0.836 175.676 174.700 0.233 0.000 1.049 285 T CA -0.275 61.916 62.100 0.153 0.000 1.095 285 T CB 0.443 69.382 68.868 0.118 0.000 0.976 285 T HN 0.534 nan 8.240 nan 0.000 0.539 286 F N 1.587 121.518 119.950 -0.031 0.000 2.192 286 F HA -0.052 4.474 4.527 -0.002 0.000 0.301 286 F C 2.406 178.239 175.800 0.055 0.000 1.079 286 F CA 1.301 59.321 58.000 0.033 0.000 1.303 286 F CB -1.308 37.683 39.000 -0.014 0.000 1.024 286 F HN 0.662 nan 8.300 nan 0.000 0.494 287 N N -0.214 118.617 118.700 0.219 0.000 2.142 287 N HA -0.161 4.578 4.740 -0.002 0.000 0.186 287 N C 1.752 177.313 175.510 0.086 0.000 1.023 287 N CA 1.109 54.235 53.050 0.126 0.000 0.852 287 N CB -0.098 38.444 38.487 0.092 0.000 0.998 287 N HN 0.315 nan 8.380 nan 0.000 0.424 288 Q N -0.479 119.367 119.800 0.076 0.000 2.170 288 Q HA -0.032 4.307 4.340 -0.002 0.000 0.203 288 Q C 2.016 178.018 176.000 0.002 0.000 0.976 288 Q CA 1.266 57.103 55.803 0.056 0.000 0.858 288 Q CB -0.117 28.672 28.738 0.085 0.000 0.907 288 Q HN 0.461 nan 8.270 nan 0.000 0.433 289 A N 1.225 124.018 122.820 -0.045 0.000 2.019 289 A HA -0.207 4.112 4.320 -0.002 0.000 0.219 289 A C 1.868 179.432 177.584 -0.033 0.000 1.164 289 A CA 1.183 53.143 52.037 -0.129 0.000 0.644 289 A CB -0.229 18.722 19.000 -0.082 0.000 0.805 289 A HN 0.215 nan 8.150 nan 0.000 0.449 290 E N -0.414 119.801 120.200 0.025 0.000 2.106 290 E HA -0.133 4.216 4.350 -0.002 0.000 0.192 290 E C 2.168 178.784 176.600 0.026 0.000 0.984 290 E CA 1.846 58.266 56.400 0.034 0.000 0.806 290 E CB -0.442 29.287 29.700 0.048 0.000 0.750 290 E HN 0.843 nan 8.360 nan 0.000 0.458 291 T N -2.084 112.493 114.554 0.037 0.000 3.037 291 T HA 0.038 4.387 4.350 -0.002 0.000 0.251 291 T C 0.834 175.552 174.700 0.030 0.000 1.079 291 T CA -0.462 61.651 62.100 0.023 0.000 1.067 291 T CB -0.485 68.396 68.868 0.023 0.000 0.948 291 T HN -0.001 nan 8.240 nan 0.000 0.496 292 F N 3.841 123.727 119.950 -0.107 0.000 2.604 292 F HA 0.153 4.679 4.527 -0.002 0.000 0.393 292 F C -1.342 174.357 175.800 -0.168 0.000 1.043 292 F CA -1.845 56.080 58.000 -0.126 0.000 1.227 292 F CB 0.739 39.619 39.000 -0.200 0.000 1.016 292 F HN 0.004 nan 8.300 nan 0.000 0.556 293 P HA -0.162 nan 4.420 nan 0.000 0.218 293 P C -0.588 176.064 177.300 -1.080 0.000 1.146 293 P CA 1.624 64.146 63.100 -0.964 0.000 0.820 293 P CB 0.030 30.988 31.700 -1.237 0.000 0.778 294 F N -3.161 116.467 119.950 -0.537 0.000 2.782 294 F HA 0.385 4.911 4.527 -0.002 0.000 0.366 294 F C 0.674 176.516 175.800 0.071 0.000 1.171 294 F CA -1.411 56.484 58.000 -0.176 0.000 1.064 294 F CB -0.336 38.588 39.000 -0.127 0.000 1.449 294 F HN -0.486 nan 8.300 nan 0.000 0.520 295 N N 3.146 122.040 118.700 0.323 0.000 2.401 295 N HA 0.202 4.941 4.740 -0.002 0.000 0.255 295 N C -1.819 173.779 175.510 0.146 0.000 1.110 295 N CA -2.315 50.837 53.050 0.170 0.000 0.949 295 N CB 0.739 39.311 38.487 0.141 0.000 1.110 295 N HN 0.139 nan 8.380 nan 0.000 0.490 296 P HA -0.086 nan 4.420 nan 0.000 0.228 296 P C 0.108 177.157 177.300 -0.418 0.000 1.151 296 P CA 0.994 63.859 63.100 -0.393 0.000 0.770 296 P CB -0.037 31.117 31.700 -0.910 0.000 0.786 297 F N -0.706 119.245 119.950 0.001 0.000 2.664 297 F HA 0.233 4.759 4.527 -0.002 0.000 0.303 297 F C 0.899 176.680 175.800 -0.032 0.000 1.092 297 F CA -1.185 56.764 58.000 -0.084 0.000 1.305 297 F CB -0.594 38.317 39.000 -0.148 0.000 1.054 297 F HN -0.155 nan 8.300 nan 0.000 0.565 298 D N 1.474 121.946 120.400 0.120 0.000 2.338 298 D HA 0.016 4.655 4.640 -0.002 0.000 0.255 298 D C 1.169 177.496 176.300 0.046 0.000 1.237 298 D CA 0.052 54.109 54.000 0.095 0.000 0.883 298 D CB 1.043 41.901 40.800 0.097 0.000 1.087 298 D HN 0.100 nan 8.370 nan 0.000 0.485 299 L N 4.096 125.346 121.223 0.044 0.000 2.456 299 L HA -0.068 4.270 4.340 -0.002 0.000 0.224 299 L C 2.078 178.917 176.870 -0.051 0.000 1.148 299 L CA 1.552 56.389 54.840 -0.006 0.000 0.825 299 L CB -0.605 41.481 42.059 0.046 0.000 0.937 299 L HN 0.615 nan 8.230 nan 0.000 0.450 300 T N -4.270 110.270 114.554 -0.024 0.000 3.129 300 T HA 0.116 4.465 4.350 -0.002 0.000 0.251 300 T C 0.740 175.446 174.700 0.011 0.000 1.117 300 T CA -0.198 61.877 62.100 -0.041 0.000 1.034 300 T CB -0.023 68.827 68.868 -0.030 0.000 0.968 300 T HN -0.026 nan 8.240 nan 0.000 0.526 301 K N 1.685 122.068 120.400 -0.029 0.000 2.281 301 K HA 0.699 5.018 4.320 -0.002 0.000 0.242 301 K C -0.262 176.339 176.600 0.002 0.000 0.971 301 K CA -0.801 55.482 56.287 -0.007 0.000 0.834 301 K CB 2.413 34.919 32.500 0.010 0.000 1.181 301 K HN 0.179 nan 8.250 nan 0.000 0.435 302 V N -2.431 117.537 119.914 0.090 0.000 3.046 302 V HA 0.596 4.714 4.120 -0.002 0.000 0.316 302 V C -1.169 175.127 176.094 0.337 0.000 1.104 302 V CA -1.076 61.252 62.300 0.046 0.000 1.006 302 V CB 1.835 33.644 31.823 -0.024 0.000 1.058 302 V HN 0.567 nan 8.190 nan 0.000 0.440 303 W N 1.419 122.724 121.300 0.007 0.000 2.283 303 W HA 0.573 5.232 4.660 -0.002 0.000 0.317 303 W C -2.540 174.077 176.519 0.163 0.000 1.042 303 W CA -2.788 54.576 57.345 0.033 0.000 1.348 303 W CB 0.054 29.356 29.460 -0.263 0.000 1.216 303 W HN 0.412 nan 8.180 nan 0.000 0.404 304 P HA -0.091 nan 4.420 nan 0.000 0.258 304 P C 0.859 178.332 177.300 0.289 0.000 1.172 304 P CA 0.891 64.143 63.100 0.254 0.000 0.762 304 P CB 0.343 32.210 31.700 0.278 0.000 0.764 305 H N 1.974 121.174 119.070 0.217 0.000 2.426 305 H HA -0.251 4.303 4.556 -0.002 0.000 0.298 305 H C 1.988 177.368 175.328 0.086 0.000 1.107 305 H CA 1.267 57.394 56.048 0.132 0.000 1.298 305 H CB 0.128 29.927 29.762 0.062 0.000 1.377 305 H HN 0.306 nan 8.280 nan 0.000 0.519 306 K N 1.088 121.604 120.400 0.193 0.000 2.074 306 K HA -0.157 4.162 4.320 -0.002 0.000 0.209 306 K C 1.205 177.814 176.600 0.016 0.000 1.048 306 K CA 2.057 58.400 56.287 0.093 0.000 0.926 306 K CB -0.025 32.522 32.500 0.079 0.000 0.713 306 K HN 0.369 nan 8.250 nan 0.000 0.444 307 D N -1.693 118.701 120.400 -0.010 0.000 2.327 307 D HA -0.027 4.611 4.640 -0.002 0.000 0.205 307 D C -0.236 175.672 176.300 -0.654 0.000 0.989 307 D CA 0.573 54.393 54.000 -0.300 0.000 0.873 307 D CB 0.352 40.979 40.800 -0.288 0.000 0.955 307 D HN 0.207 nan 8.370 nan 0.000 0.515 308 Y N 0.465 120.830 120.300 0.108 0.000 2.681 308 Y HA 0.317 4.865 4.550 -0.002 0.000 0.347 308 Y C -2.496 173.480 175.900 0.126 0.000 1.029 308 Y CA -2.348 55.816 58.100 0.108 0.000 1.279 308 Y CB 1.464 40.015 38.460 0.152 0.000 1.096 308 Y HN -0.232 nan 8.280 nan 0.000 0.580 309 P HA 0.033 nan 4.420 nan 0.000 0.269 309 P C -0.240 177.063 177.300 0.004 0.000 1.209 309 P CA 0.022 63.148 63.100 0.044 0.000 0.776 309 P CB 0.893 32.605 31.700 0.021 0.000 0.876 310 L N 3.729 124.863 121.223 -0.148 0.000 2.410 310 L HA 0.222 4.561 4.340 -0.002 0.000 0.273 310 L C 0.479 177.340 176.870 -0.014 0.000 1.144 310 L CA 0.025 54.739 54.840 -0.210 0.000 0.863 310 L CB -0.140 41.532 42.059 -0.644 0.000 1.140 310 L HN 0.251 nan 8.230 nan 0.000 0.463 311 I N 6.166 126.798 120.570 0.103 0.000 2.312 311 I HA 0.257 4.426 4.170 -0.002 0.000 0.290 311 I C -1.895 174.348 176.117 0.210 0.000 1.008 311 I CA -2.067 59.317 61.300 0.140 0.000 1.226 311 I CB 1.381 39.452 38.000 0.118 0.000 1.371 311 I HN 0.360 nan 8.210 nan 0.000 0.468 312 P HA 0.018 nan 4.420 nan 0.000 0.268 312 P C 0.178 177.365 177.300 -0.189 0.000 1.205 312 P CA 0.156 63.123 63.100 -0.223 0.000 0.771 312 P CB 2.028 33.345 31.700 -0.638 0.000 0.858 313 V N 1.586 121.502 119.914 0.003 0.000 3.159 313 V HA 0.421 4.540 4.120 -0.002 0.000 0.234 313 V C 1.055 177.338 176.094 0.315 0.000 1.313 313 V CA 1.199 63.639 62.300 0.234 0.000 1.271 313 V CB 0.255 32.302 31.823 0.374 0.000 1.053 313 V HN 0.861 nan 8.190 nan 0.000 0.476 314 G N -0.197 108.793 108.800 0.317 0.000 2.450 314 G HA2 0.485 4.444 3.960 -0.002 0.000 0.273 314 G HA3 0.485 4.444 3.960 -0.002 0.000 0.273 314 G C -2.018 173.001 174.900 0.198 0.000 1.221 314 G CA -0.458 44.743 45.100 0.169 0.000 0.900 314 G HN -0.042 nan 8.290 nan 0.000 0.483 315 K N -0.081 120.359 120.400 0.067 0.000 2.464 315 K HA 0.565 4.884 4.320 -0.002 0.000 0.253 315 K C -1.354 175.374 176.600 0.213 0.000 0.933 315 K CA -0.582 55.810 56.287 0.175 0.000 0.801 315 K CB 2.594 35.154 32.500 0.100 0.000 1.271 315 K HN 0.370 nan 8.250 nan 0.000 0.430 316 L N 2.242 123.644 121.223 0.297 0.000 2.287 316 L HA 0.513 4.852 4.340 -0.002 0.000 0.287 316 L C -0.600 176.360 176.870 0.150 0.000 1.022 316 L CA -1.089 53.876 54.840 0.210 0.000 0.814 316 L CB 1.698 43.895 42.059 0.229 0.000 1.217 316 L HN 0.151 nan 8.230 nan 0.000 0.420 317 V N 5.134 124.942 119.914 -0.176 0.000 2.531 317 V HA 0.409 4.528 4.120 -0.002 0.000 0.301 317 V C -0.188 175.779 176.094 -0.211 0.000 1.034 317 V CA -0.451 61.698 62.300 -0.251 0.000 0.865 317 V CB 2.289 33.692 31.823 -0.700 0.000 0.995 317 V HN 0.524 nan 8.190 nan 0.000 0.424 318 L N 5.412 126.652 121.223 0.029 0.000 2.283 318 L HA 0.478 4.817 4.340 -0.002 0.000 0.281 318 L C 0.256 177.089 176.870 -0.062 0.000 1.033 318 L CA -0.339 54.527 54.840 0.043 0.000 0.848 318 L CB 1.053 43.242 42.059 0.217 0.000 1.226 318 L HN 0.877 nan 8.230 nan 0.000 0.429 319 N N 2.383 120.927 118.700 -0.261 0.000 2.238 319 N HA 0.127 4.866 4.740 -0.002 0.000 0.235 319 N C -0.075 175.210 175.510 -0.375 0.000 1.209 319 N CA -0.488 52.097 53.050 -0.775 0.000 0.879 319 N CB 0.630 38.447 38.487 -1.116 0.000 1.136 319 N HN 0.459 nan 8.380 nan 0.000 0.517 320 R N 0.232 120.689 120.500 -0.072 0.000 2.522 320 R HA 0.324 4.663 4.340 -0.002 0.000 0.283 320 R C -1.483 174.903 176.300 0.144 0.000 1.074 320 R CA -0.538 55.580 56.100 0.030 0.000 0.925 320 R CB 0.879 31.211 30.300 0.053 0.000 1.205 320 R HN 0.004 nan 8.270 nan 0.000 0.436 321 N N 4.235 122.966 118.700 0.052 0.000 2.513 321 N HA 0.314 5.053 4.740 -0.002 0.000 0.274 321 N C -2.310 173.341 175.510 0.235 0.000 1.189 321 N CA -1.214 51.877 53.050 0.068 0.000 0.975 321 N CB 1.113 39.410 38.487 -0.317 0.000 1.157 321 N HN 0.453 nan 8.380 nan 0.000 0.465 322 P HA 0.074 nan 4.420 nan 0.000 0.274 322 P C 0.468 177.932 177.300 0.275 0.000 1.231 322 P CA -0.232 63.090 63.100 0.370 0.000 0.790 322 P CB 1.148 33.129 31.700 0.468 0.000 0.951 323 V N 0.816 120.828 119.914 0.163 0.000 2.685 323 V HA 0.055 4.174 4.120 -0.002 0.000 0.244 323 V C 1.216 177.429 176.094 0.199 0.000 1.054 323 V CA 1.207 63.613 62.300 0.177 0.000 1.076 323 V CB -0.666 31.219 31.823 0.103 0.000 0.725 323 V HN 0.694 nan 8.190 nan 0.000 0.467 324 N N -1.015 117.794 118.700 0.181 0.000 2.540 324 N HA 0.129 4.868 4.740 -0.002 0.000 0.275 324 N C 0.273 175.936 175.510 0.254 0.000 1.053 324 N CA -0.372 52.802 53.050 0.207 0.000 0.876 324 N CB 1.661 40.247 38.487 0.165 0.000 1.284 324 N HN 0.239 nan 8.380 nan 0.000 0.518 325 Y N 4.202 124.614 120.300 0.188 0.000 2.114 325 Y HA -0.293 4.256 4.550 -0.002 0.000 0.282 325 Y C 1.712 177.722 175.900 0.182 0.000 1.165 325 Y CA 1.980 60.195 58.100 0.192 0.000 1.148 325 Y CB -0.125 38.440 38.460 0.175 0.000 0.972 325 Y HN 0.657 nan 8.280 nan 0.000 0.504 326 F N 0.124 120.238 119.950 0.274 0.000 2.075 326 F HA -0.208 4.318 4.527 -0.002 0.000 0.297 326 F C 2.352 178.184 175.800 0.054 0.000 1.113 326 F CA 1.837 59.937 58.000 0.166 0.000 1.218 326 F CB -0.704 38.385 39.000 0.149 0.000 0.984 326 F HN 0.085 nan 8.300 nan 0.000 0.472 327 A N -0.247 122.649 122.820 0.127 0.000 1.930 327 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 327 A C 1.991 179.534 177.584 -0.068 0.000 1.175 327 A CA 1.845 53.888 52.037 0.009 0.000 0.627 327 A CB -0.653 18.412 19.000 0.109 0.000 0.815 327 A HN 0.583 nan 8.150 nan 0.000 0.443 328 E N -1.226 118.963 120.200 -0.018 0.000 2.415 328 E HA 0.112 4.461 4.350 -0.002 0.000 0.197 328 E C 1.315 177.917 176.600 0.003 0.000 1.007 328 E CA 0.638 57.069 56.400 0.052 0.000 0.890 328 E CB 0.457 30.250 29.700 0.154 0.000 0.891 328 E HN 0.418 nan 8.360 nan 0.000 0.496 329 V N 0.020 119.786 119.914 -0.246 0.000 3.029 329 V HA -0.041 4.078 4.120 -0.002 0.000 0.230 329 V C 1.946 177.789 176.094 -0.418 0.000 1.254 329 V CA 0.597 62.637 62.300 -0.433 0.000 1.276 329 V CB 0.191 31.451 31.823 -0.938 0.000 1.080 329 V HN -0.002 nan 8.190 nan 0.000 0.495 330 E N 1.090 121.005 120.200 -0.474 0.000 2.110 330 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 330 E C 2.095 178.491 176.600 -0.339 0.000 0.988 330 E CA 1.670 57.903 56.400 -0.280 0.000 0.804 330 E CB -0.153 29.444 29.700 -0.172 0.000 0.745 330 E HN 0.618 nan 8.360 nan 0.000 0.458 331 Q N -0.316 119.209 119.800 -0.457 0.000 2.451 331 Q HA 0.126 4.465 4.340 -0.002 0.000 0.206 331 Q C 0.510 176.356 176.000 -0.256 0.000 0.947 331 Q CA -0.210 55.370 55.803 -0.372 0.000 0.937 331 Q CB 0.231 28.728 28.738 -0.403 0.000 1.025 331 Q HN 0.367 nan 8.270 nan 0.000 0.511 332 I N 1.024 121.444 120.570 -0.251 0.000 2.813 332 I HA 0.053 4.222 4.170 -0.002 0.000 0.287 332 I C -0.656 175.222 176.117 -0.397 0.000 1.196 332 I CA -0.115 60.993 61.300 -0.320 0.000 1.421 332 I CB 0.588 38.379 38.000 -0.348 0.000 1.365 332 I HN -0.036 nan 8.210 nan 0.000 0.591 333 A N 7.524 129.999 122.820 -0.575 0.000 2.381 333 A HA 0.670 4.989 4.320 -0.002 0.000 0.299 333 A C -1.380 175.857 177.584 -0.577 0.000 1.049 333 A CA -0.408 51.230 52.037 -0.664 0.000 0.715 333 A CB 0.647 19.074 19.000 -0.955 0.000 1.222 333 A HN 0.567 nan 8.150 nan 0.000 0.428 334 F N 1.629 121.576 119.950 -0.005 0.000 2.458 334 F HA 0.466 4.991 4.527 -0.002 0.000 0.336 334 F C -0.251 175.663 175.800 0.190 0.000 1.114 334 F CA -0.398 57.616 58.000 0.023 0.000 0.987 334 F CB 2.225 41.182 39.000 -0.072 0.000 1.130 334 F HN 0.439 nan 8.300 nan 0.000 0.458 335 D N 4.995 125.530 120.400 0.225 0.000 2.481 335 D HA 0.227 4.866 4.640 -0.002 0.000 0.246 335 D C -2.092 174.178 176.300 -0.050 0.000 1.109 335 D CA -1.494 52.581 54.000 0.125 0.000 0.845 335 D CB 2.102 43.029 40.800 0.212 0.000 1.160 335 D HN 0.164 nan 8.370 nan 0.000 0.534 336 P HA -0.165 nan 4.420 nan 0.000 0.219 336 P C 1.455 178.768 177.300 0.021 0.000 1.146 336 P CA 1.099 64.112 63.100 -0.146 0.000 0.808 336 P CB 0.259 31.795 31.700 -0.272 0.000 0.779 337 S N -2.404 113.307 115.700 0.018 0.000 2.507 337 S HA -0.053 4.416 4.470 -0.002 0.000 0.235 337 S C 0.993 175.642 174.600 0.081 0.000 0.988 337 S CA 0.453 58.694 58.200 0.067 0.000 0.944 337 S CB -1.075 62.169 63.200 0.074 0.000 0.762 337 S HN 0.058 nan 8.310 nan 0.000 0.526 338 N N 2.433 121.183 118.700 0.082 0.000 2.508 338 N HA 0.398 5.137 4.740 -0.002 0.000 0.253 338 N C -0.951 174.644 175.510 0.141 0.000 1.145 338 N CA 0.517 53.617 53.050 0.084 0.000 0.973 338 N CB 0.176 38.701 38.487 0.063 0.000 1.305 338 N HN 0.538 nan 8.380 nan 0.000 0.506 339 M N 2.658 122.308 119.600 0.083 0.000 2.267 339 M HA 0.399 4.877 4.480 -0.002 0.000 0.289 339 M C -2.410 173.838 176.300 -0.086 0.000 1.043 339 M CA -1.586 53.718 55.300 0.006 0.000 0.928 339 M CB 3.097 35.712 32.600 0.025 0.000 1.613 339 M HN 0.132 nan 8.290 nan 0.000 0.450 340 P HA 0.475 nan 4.420 nan 0.000 0.278 340 P C -2.858 174.336 177.300 -0.176 0.000 1.266 340 P CA -1.568 61.425 63.100 -0.177 0.000 0.807 340 P CB -0.403 31.156 31.700 -0.235 0.000 1.094 341 P HA 0.080 nan 4.420 nan 0.000 0.264 341 P C 0.946 178.180 177.300 -0.110 0.000 1.183 341 P CA 1.534 64.586 63.100 -0.080 0.000 0.763 341 P CB -0.238 31.430 31.700 -0.053 0.000 0.807 342 G N 2.113 110.874 108.800 -0.064 0.000 2.213 342 G HA2 -0.189 3.770 3.960 -0.002 0.000 0.226 342 G HA3 -0.189 3.770 3.960 -0.002 0.000 0.226 342 G C -0.024 174.843 174.900 -0.054 0.000 0.992 342 G CA -0.346 44.725 45.100 -0.048 0.000 0.632 342 G HN 0.493 nan 8.290 nan 0.000 0.511 343 I N 1.121 121.623 120.570 -0.114 0.000 2.512 343 I HA 0.547 4.716 4.170 -0.002 0.000 0.287 343 I C -0.407 175.718 176.117 0.013 0.000 1.069 343 I CA -0.620 60.623 61.300 -0.095 0.000 1.056 343 I CB 1.969 39.713 38.000 -0.426 0.000 1.229 343 I HN 0.113 nan 8.210 nan 0.000 0.429 344 E N 3.381 123.669 120.200 0.146 0.000 2.433 344 E HA 0.754 5.103 4.350 -0.002 0.000 0.273 344 E C -0.804 175.973 176.600 0.296 0.000 0.950 344 E CA -1.041 55.472 56.400 0.188 0.000 0.796 344 E CB 2.368 32.167 29.700 0.164 0.000 1.330 344 E HN 0.614 nan 8.360 nan 0.000 0.455 345 A N 0.818 123.768 122.820 0.216 0.000 2.313 345 A HA 0.507 4.825 4.320 -0.002 0.000 0.261 345 A C 0.052 177.686 177.584 0.084 0.000 1.090 345 A CA -0.109 52.008 52.037 0.133 0.000 0.807 345 A CB 0.506 19.524 19.000 0.030 0.000 1.055 345 A HN 0.510 nan 8.150 nan 0.000 0.492 346 S N -0.137 115.508 115.700 -0.092 0.000 2.689 346 S HA 0.693 5.162 4.470 -0.002 0.000 0.306 346 S C -2.382 171.973 174.600 -0.409 0.000 1.104 346 S CA -1.108 56.974 58.200 -0.198 0.000 0.973 346 S CB 1.711 64.757 63.200 -0.256 0.000 1.121 346 S HN 0.481 nan 8.310 nan 0.000 0.523 347 P HA 0.089 nan 4.420 nan 0.000 0.258 347 P C -0.303 176.707 177.300 -0.483 0.000 1.319 347 P CA 0.049 62.785 63.100 -0.607 0.000 0.785 347 P CB -0.629 30.679 31.700 -0.654 0.000 1.252 348 D N 1.401 121.555 120.400 -0.410 0.000 2.451 348 D HA -0.055 4.583 4.640 -0.002 0.000 0.254 348 D C 1.163 177.349 176.300 -0.191 0.000 1.204 348 D CA 0.356 54.249 54.000 -0.178 0.000 0.896 348 D CB 0.775 41.471 40.800 -0.175 0.000 1.136 348 D HN 0.012 nan 8.370 nan 0.000 0.499 349 K N 3.491 123.834 120.400 -0.095 0.000 2.113 349 K HA -0.175 4.144 4.320 -0.002 0.000 0.208 349 K C 1.962 178.517 176.600 -0.075 0.000 1.047 349 K CA 1.081 57.325 56.287 -0.072 0.000 0.928 349 K CB -0.027 32.470 32.500 -0.005 0.000 0.716 349 K HN 0.537 nan 8.250 nan 0.000 0.446 350 M N 0.364 119.932 119.600 -0.053 0.000 2.132 350 M HA -0.120 4.359 4.480 -0.002 0.000 0.263 350 M C 2.342 178.511 176.300 -0.218 0.000 1.065 350 M CA 1.135 56.413 55.300 -0.036 0.000 1.122 350 M CB -0.819 31.855 32.600 0.124 0.000 1.365 350 M HN 0.163 nan 8.290 nan 0.000 0.411 351 L N 0.961 121.846 121.223 -0.563 0.000 2.056 351 L HA -0.168 4.171 4.340 -0.002 0.000 0.207 351 L C 2.461 179.121 176.870 -0.350 0.000 1.078 351 L CA 1.796 56.147 54.840 -0.815 0.000 0.749 351 L CB -0.789 40.633 42.059 -1.062 0.000 0.901 351 L HN 0.269 nan 8.230 nan 0.000 0.433 352 Q N -0.062 119.585 119.800 -0.255 0.000 2.061 352 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 352 Q C 2.140 178.103 176.000 -0.061 0.000 0.984 352 Q CA 1.799 57.517 55.803 -0.141 0.000 0.846 352 Q CB -0.960 27.697 28.738 -0.135 0.000 0.902 352 Q HN 0.680 nan 8.270 nan 0.000 0.421 353 G N 0.800 109.569 108.800 -0.052 0.000 2.432 353 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.219 353 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.219 353 G C 1.501 176.444 174.900 0.072 0.000 1.135 353 G CA 0.387 45.500 45.100 0.021 0.000 0.767 353 G HN 0.278 nan 8.290 nan 0.000 0.550 354 R N -0.218 120.290 120.500 0.013 0.000 2.189 354 R HA 0.182 4.520 4.340 -0.002 0.000 0.218 354 R C 2.366 178.741 176.300 0.125 0.000 1.074 354 R CA 0.207 56.379 56.100 0.120 0.000 0.991 354 R CB -0.292 30.033 30.300 0.041 0.000 0.883 354 R HN 0.335 nan 8.270 nan 0.000 0.457 355 L N -0.332 120.927 121.223 0.059 0.000 2.191 355 L HA -0.163 4.176 4.340 -0.002 0.000 0.212 355 L C 2.026 178.990 176.870 0.155 0.000 1.103 355 L CA 1.105 55.991 54.840 0.076 0.000 0.769 355 L CB -0.275 41.815 42.059 0.051 0.000 0.908 355 L HN 0.179 nan 8.230 nan 0.000 0.438 356 F N 0.238 120.210 119.950 0.037 0.000 2.315 356 F HA 0.167 4.693 4.527 -0.002 0.000 0.284 356 F C 2.460 178.280 175.800 0.034 0.000 1.049 356 F CA 0.696 58.716 58.000 0.033 0.000 1.323 356 F CB -0.394 38.609 39.000 0.006 0.000 1.113 356 F HN -0.097 nan 8.300 nan 0.000 0.544 357 A N 0.440 123.163 122.820 -0.162 0.000 1.903 357 A HA -0.267 4.052 4.320 -0.002 0.000 0.219 357 A C 2.091 179.409 177.584 -0.443 0.000 1.191 357 A CA 2.296 54.115 52.037 -0.362 0.000 0.638 357 A CB -1.762 17.120 19.000 -0.196 0.000 0.823 357 A HN 0.625 nan 8.150 nan 0.000 0.451 358 Y N 0.288 120.381 120.300 -0.345 0.000 2.070 358 Y HA -0.143 4.406 4.550 -0.002 0.000 0.279 358 Y C 0.169 175.753 175.900 -0.527 0.000 1.134 358 Y CA 1.942 59.780 58.100 -0.436 0.000 1.113 358 Y CB -1.348 36.986 38.460 -0.209 0.000 0.981 358 Y HN 0.319 nan 8.280 nan 0.000 0.487 359 P HA -0.151 nan 4.420 nan 0.000 0.220 359 P C 0.610 177.809 177.300 -0.168 0.000 1.148 359 P CA 2.074 65.199 63.100 0.041 0.000 0.803 359 P CB 0.015 31.836 31.700 0.202 0.000 0.782 360 D N -0.377 119.813 120.400 -0.349 0.000 2.084 360 D HA -0.146 4.492 4.640 -0.002 0.000 0.194 360 D C 2.150 178.264 176.300 -0.310 0.000 0.990 360 D CA 1.766 55.516 54.000 -0.417 0.000 0.826 360 D CB -0.786 39.455 40.800 -0.933 0.000 0.971 360 D HN -0.030 nan 8.370 nan 0.000 0.453 361 T N -1.893 112.423 114.554 -0.398 0.000 2.867 361 T HA -0.121 4.228 4.350 -0.002 0.000 0.268 361 T C 1.553 176.120 174.700 -0.221 0.000 1.057 361 T CA 1.413 63.338 62.100 -0.292 0.000 1.136 361 T CB -0.414 68.231 68.868 -0.371 0.000 0.874 361 T HN 0.337 nan 8.240 nan 0.000 0.466 362 H N 0.026 118.891 119.070 -0.341 0.000 2.389 362 H HA 0.111 4.666 4.556 -0.002 0.000 0.299 362 H C 2.599 177.616 175.328 -0.519 0.000 1.081 362 H CA 0.939 56.632 56.048 -0.592 0.000 1.345 362 H CB 0.144 29.178 29.762 -1.212 0.000 1.393 362 H HN 0.238 nan 8.280 nan 0.000 0.520 363 R N -0.489 119.889 120.500 -0.202 0.000 2.193 363 R HA -0.140 4.199 4.340 -0.002 0.000 0.229 363 R C 1.824 178.139 176.300 0.024 0.000 1.110 363 R CA 1.358 57.455 56.100 -0.006 0.000 0.988 363 R CB -0.080 30.257 30.300 0.062 0.000 0.871 363 R HN 0.494 nan 8.270 nan 0.000 0.458 364 H N 0.318 119.338 119.070 -0.084 0.000 2.361 364 H HA 0.097 4.652 4.556 -0.002 0.000 0.308 364 H C 2.179 177.481 175.328 -0.044 0.000 1.053 364 H CA 1.084 57.099 56.048 -0.055 0.000 1.377 364 H CB 0.189 29.911 29.762 -0.067 0.000 1.434 364 H HN -0.084 nan 8.280 nan 0.000 0.548 365 R N -0.147 120.267 120.500 -0.144 0.000 2.066 365 R HA -0.033 4.306 4.340 -0.002 0.000 0.232 365 R C 1.742 177.961 176.300 -0.134 0.000 1.131 365 R CA 1.914 57.914 56.100 -0.167 0.000 0.955 365 R CB -0.049 30.240 30.300 -0.018 0.000 0.851 365 R HN 0.415 nan 8.270 nan 0.000 0.432 366 L N -1.526 119.639 121.223 -0.097 0.000 2.286 366 L HA 0.358 4.697 4.340 -0.002 0.000 0.203 366 L C 0.827 177.692 176.870 -0.008 0.000 1.068 366 L CA 0.316 55.127 54.840 -0.049 0.000 0.811 366 L CB 0.503 42.541 42.059 -0.035 0.000 0.989 366 L HN 0.489 nan 8.230 nan 0.000 0.467 367 G N -1.443 107.363 108.800 0.009 0.000 2.326 367 G HA2 -0.028 3.930 3.960 -0.002 0.000 0.413 367 G HA3 -0.028 3.930 3.960 -0.002 0.000 0.413 367 G C -2.664 172.301 174.900 0.107 0.000 1.444 367 G CA -0.759 44.363 45.100 0.036 0.000 1.002 367 G HN -0.255 nan 8.290 nan 0.000 0.649 368 P HA -0.111 nan 4.420 nan 0.000 0.216 368 P C 1.023 178.334 177.300 0.019 0.000 1.157 368 P CA 1.699 64.839 63.100 0.067 0.000 0.880 368 P CB -0.036 31.675 31.700 0.020 0.000 0.791 369 N N -1.616 117.031 118.700 -0.087 0.000 2.575 369 N HA 0.048 4.786 4.740 -0.002 0.000 0.275 369 N C 0.850 176.218 175.510 -0.237 0.000 1.202 369 N CA -0.334 52.506 53.050 -0.351 0.000 0.945 369 N CB -0.493 37.667 38.487 -0.546 0.000 1.247 369 N HN 0.329 nan 8.380 nan 0.000 0.510 370 Y N -1.093 119.123 120.300 -0.140 0.000 2.315 370 Y HA -0.076 4.473 4.550 -0.002 0.000 0.288 370 Y C 1.238 177.087 175.900 -0.084 0.000 1.154 370 Y CA 0.770 58.810 58.100 -0.101 0.000 1.229 370 Y CB -0.264 38.138 38.460 -0.097 0.000 0.980 370 Y HN 0.124 nan 8.280 nan 0.000 0.540 371 L N 0.267 121.064 121.223 -0.710 0.000 2.622 371 L HA -0.092 4.247 4.340 -0.002 0.000 0.233 371 L C 1.795 178.634 176.870 -0.051 0.000 1.156 371 L CA 0.804 55.367 54.840 -0.461 0.000 0.866 371 L CB -0.621 41.133 42.059 -0.508 0.000 0.980 371 L HN 0.494 nan 8.230 nan 0.000 0.448 372 H N -0.699 118.283 119.070 -0.147 0.000 2.525 372 H HA 0.163 4.717 4.556 -0.002 0.000 0.275 372 H C 0.848 176.145 175.328 -0.052 0.000 0.984 372 H CA -0.527 55.474 56.048 -0.078 0.000 1.264 372 H CB 0.560 30.291 29.762 -0.053 0.000 1.432 372 H HN 0.195 nan 8.280 nan 0.000 0.549 373 I N 2.860 123.476 120.570 0.077 0.000 2.662 373 I HA -0.086 4.083 4.170 -0.002 0.000 0.285 373 I C -1.398 174.724 176.117 0.009 0.000 1.161 373 I CA -1.375 59.944 61.300 0.032 0.000 1.415 373 I CB 0.832 38.836 38.000 0.006 0.000 1.385 373 I HN -0.031 nan 8.210 nan 0.000 0.552 374 P HA -0.291 nan 4.420 nan 0.000 0.221 374 P C 1.725 179.014 177.300 -0.019 0.000 1.160 374 P CA 1.295 64.368 63.100 -0.044 0.000 0.933 374 P CB 0.126 31.780 31.700 -0.077 0.000 0.793 375 V N -0.788 119.120 119.914 -0.010 0.000 2.688 375 V HA -0.194 3.925 4.120 -0.002 0.000 0.256 375 V C 1.409 177.582 176.094 0.132 0.000 1.084 375 V CA 2.082 64.422 62.300 0.068 0.000 1.103 375 V CB -0.985 30.872 31.823 0.057 0.000 0.688 375 V HN 0.134 nan 8.190 nan 0.000 0.480 376 N N -1.209 117.518 118.700 0.046 0.000 2.325 376 N HA 0.076 4.814 4.740 -0.002 0.000 0.182 376 N C 0.631 176.179 175.510 0.063 0.000 1.088 376 N CA 0.556 53.606 53.050 0.002 0.000 0.879 376 N CB -0.313 38.132 38.487 -0.071 0.000 0.983 376 N HN 0.506 nan 8.380 nan 0.000 0.471 377 C N 4.204 123.573 119.300 0.114 0.000 2.642 377 C HA 0.155 4.614 4.460 -0.002 0.000 0.420 377 C C -1.803 173.332 174.990 0.242 0.000 1.349 377 C CA -1.085 58.005 59.018 0.121 0.000 1.821 377 C CB 0.164 27.953 27.740 0.082 0.000 2.637 377 C HN 0.249 nan 8.230 nan 0.000 0.605 378 P HA 0.119 nan 4.420 nan 0.000 0.219 378 P C 0.018 177.373 177.300 0.091 0.000 1.832 378 P CA 0.009 63.190 63.100 0.133 0.000 1.014 378 P CB -0.583 31.138 31.700 0.035 0.000 1.939 379 Y N 0.803 121.131 120.300 0.047 0.000 2.384 379 Y HA -0.063 4.486 4.550 -0.002 0.000 0.289 379 Y C 1.568 177.451 175.900 -0.028 0.000 1.152 379 Y CA 0.733 58.809 58.100 -0.040 0.000 1.258 379 Y CB -0.738 37.645 38.460 -0.127 0.000 0.979 379 Y HN -0.086 nan 8.280 nan 0.000 0.549 380 R N 1.351 121.635 120.500 -0.360 0.000 2.335 380 R HA 0.466 4.805 4.340 -0.002 0.000 0.223 380 R C -0.211 176.030 176.300 -0.098 0.000 0.940 380 R CA 0.578 56.535 56.100 -0.240 0.000 1.086 380 R CB -0.154 29.956 30.300 -0.318 0.000 1.073 380 R HN 0.457 nan 8.270 nan 0.000 0.504 381 A N 1.444 124.228 122.820 -0.059 0.000 2.515 381 A HA 0.565 4.884 4.320 -0.002 0.000 0.296 381 A C -0.701 176.868 177.584 -0.026 0.000 1.094 381 A CA -0.937 51.077 52.037 -0.039 0.000 0.718 381 A CB 1.441 20.417 19.000 -0.039 0.000 1.307 381 A HN 0.136 nan 8.150 nan 0.000 0.408 382 R N 1.589 122.070 120.500 -0.032 0.000 2.230 382 R HA 0.412 4.751 4.340 -0.002 0.000 0.337 382 R C -1.312 174.960 176.300 -0.047 0.000 1.063 382 R CA -0.515 55.563 56.100 -0.037 0.000 0.935 382 R CB -0.655 29.623 30.300 -0.038 0.000 1.121 382 R HN 0.233 nan 8.270 nan 0.000 0.486 383 V N 2.919 122.804 119.914 -0.048 0.000 2.405 383 V HA 0.476 4.595 4.120 -0.002 0.000 0.264 383 V C 0.374 176.420 176.094 -0.081 0.000 1.048 383 V CA -0.107 62.159 62.300 -0.057 0.000 0.966 383 V CB 0.513 32.310 31.823 -0.043 0.000 1.015 383 V HN 0.872 nan 8.190 nan 0.000 0.477 384 A N 6.483 129.240 122.820 -0.105 0.000 2.414 384 A HA 0.811 5.130 4.320 -0.002 0.000 0.286 384 A C -0.266 177.183 177.584 -0.225 0.000 1.073 384 A CA -0.688 51.253 52.037 -0.160 0.000 0.727 384 A CB 1.027 19.940 19.000 -0.146 0.000 1.215 384 A HN 0.888 nan 8.150 nan 0.000 0.430 385 N N 0.054 118.568 118.700 -0.310 0.000 3.526 385 N HA 0.295 5.034 4.740 -0.002 0.000 0.328 385 N C -1.039 174.095 175.510 -0.627 0.000 1.601 385 N CA -0.576 52.235 53.050 -0.399 0.000 0.834 385 N CB 0.654 39.055 38.487 -0.144 0.000 1.983 385 N HN 0.302 nan 8.380 nan 0.000 0.579 386 Y N -0.036 120.236 120.300 -0.046 0.000 2.681 386 Y HA 0.318 4.867 4.550 -0.002 0.000 0.267 386 Y C 0.089 176.003 175.900 0.022 0.000 1.166 386 Y CA -0.412 57.688 58.100 -0.002 0.000 1.209 386 Y CB 0.546 39.018 38.460 0.020 0.000 1.161 386 Y HN 0.171 nan 8.280 nan 0.000 0.534 387 Q N 1.416 121.255 119.800 0.065 0.000 2.261 387 Q HA 0.500 4.839 4.340 -0.002 0.000 0.252 387 Q C -0.152 175.878 176.000 0.050 0.000 0.915 387 Q CA -0.445 55.396 55.803 0.063 0.000 0.915 387 Q CB 1.337 30.097 28.738 0.037 0.000 1.204 387 Q HN 0.147 nan 8.270 nan 0.000 0.421 388 R N 1.626 122.162 120.500 0.060 0.000 2.817 388 R HA 0.347 4.686 4.340 -0.002 0.000 0.268 388 R C -0.569 175.761 176.300 0.050 0.000 1.027 388 R CA -0.646 55.488 56.100 0.056 0.000 0.928 388 R CB 1.045 31.382 30.300 0.062 0.000 1.228 388 R HN 0.694 nan 8.270 nan 0.000 0.469 389 D N -0.039 120.392 120.400 0.053 0.000 3.307 389 D HA -0.207 4.432 4.640 -0.002 0.000 0.197 389 D C 0.368 176.688 176.300 0.032 0.000 1.363 389 D CA 2.167 56.194 54.000 0.045 0.000 1.100 389 D CB -1.129 39.695 40.800 0.039 0.000 0.616 389 D HN 0.925 nan 8.370 nan 0.000 0.719 390 G N -1.160 107.654 108.800 0.023 0.000 2.705 390 G HA2 0.129 4.087 3.960 -0.002 0.000 0.686 390 G HA3 0.129 4.087 3.960 -0.002 0.000 0.686 390 G C -2.886 172.020 174.900 0.010 0.000 1.285 390 G CA -0.413 44.691 45.100 0.008 0.000 0.800 390 G HN 0.484 nan 8.290 nan 0.000 0.611 391 P HA 0.279 nan 4.420 nan 0.000 0.265 391 P C 0.870 178.180 177.300 0.017 0.000 1.187 391 P CA 0.283 63.392 63.100 0.015 0.000 0.766 391 P CB 0.271 31.979 31.700 0.014 0.000 0.820 392 M N -0.530 119.089 119.600 0.032 0.000 2.253 392 M HA -0.182 4.296 4.480 -0.002 0.000 0.195 392 M C -0.166 176.182 176.300 0.081 0.000 0.512 392 M CA 0.242 55.572 55.300 0.049 0.000 0.442 392 M CB -2.440 30.187 32.600 0.045 0.000 1.189 392 M HN 0.425 nan 8.290 nan 0.000 0.923 393 C N 2.225 121.578 119.300 0.088 0.000 2.423 393 C HA 0.337 4.796 4.460 -0.002 0.000 0.378 393 C C 1.098 176.176 174.990 0.147 0.000 1.068 393 C CA -0.315 58.798 59.018 0.159 0.000 1.371 393 C CB -0.878 26.930 27.740 0.114 0.000 1.856 393 C HN 0.437 nan 8.230 nan 0.000 0.523 394 M N 5.278 124.996 119.600 0.197 0.000 2.974 394 M HA 0.376 4.855 4.480 -0.002 0.000 0.301 394 M C 0.027 176.277 176.300 -0.083 0.000 1.409 394 M CA 0.913 56.246 55.300 0.056 0.000 1.515 394 M CB -0.590 32.045 32.600 0.058 0.000 1.163 394 M HN 0.846 nan 8.290 nan 0.000 0.520 395 Q N 0.143 119.894 119.800 -0.082 0.000 3.041 395 Q HA 0.119 4.458 4.340 -0.002 0.000 0.331 395 Q C -0.640 175.316 176.000 -0.074 0.000 0.822 395 Q CA -0.310 55.408 55.803 -0.141 0.000 0.881 395 Q CB 0.530 29.081 28.738 -0.312 0.000 1.442 395 Q HN 0.448 nan 8.270 nan 0.000 0.483 396 D N 0.262 120.617 120.400 -0.075 0.000 2.349 396 D HA 0.002 4.641 4.640 -0.002 0.000 0.224 396 D C -0.107 176.175 176.300 -0.030 0.000 1.029 396 D CA 0.811 54.785 54.000 -0.044 0.000 0.879 396 D CB -0.293 40.480 40.800 -0.044 0.000 0.906 396 D HN 0.745 nan 8.370 nan 0.000 0.528 397 N N 0.853 119.533 118.700 -0.032 0.000 2.725 397 N HA -0.301 4.438 4.740 -0.002 0.000 0.249 397 N C -0.678 174.824 175.510 -0.014 0.000 1.103 397 N CA 0.680 53.730 53.050 0.001 0.000 0.707 397 N CB -0.798 37.704 38.487 0.024 0.000 1.043 397 N HN 0.339 nan 8.380 nan 0.000 0.553 398 Q N -2.973 116.803 119.800 -0.040 0.000 2.494 398 Q HA -0.250 4.089 4.340 -0.002 0.000 0.266 398 Q C 0.987 176.965 176.000 -0.037 0.000 1.053 398 Q CA 1.116 56.889 55.803 -0.051 0.000 1.029 398 Q CB -1.718 26.978 28.738 -0.069 0.000 1.423 398 Q HN 0.891 nan 8.270 nan 0.000 0.516 399 G N -0.822 107.963 108.800 -0.025 0.000 2.614 399 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.303 399 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.303 399 G C 0.469 175.365 174.900 -0.006 0.000 1.270 399 G CA 0.239 45.330 45.100 -0.015 0.000 0.988 399 G HN 0.896 nan 8.290 nan 0.000 0.551 400 G N 0.409 109.207 108.800 -0.004 0.000 3.523 400 G HA2 0.656 4.614 3.960 -0.002 0.000 0.270 400 G HA3 0.656 4.614 3.960 -0.002 0.000 0.270 400 G C 0.628 175.532 174.900 0.006 0.000 1.134 400 G CA 1.205 46.307 45.100 0.003 0.000 0.825 400 G HN 1.767 nan 8.290 nan 0.000 0.534 401 A N 1.141 123.961 122.820 -0.000 0.000 2.477 401 A HA 0.535 4.854 4.320 -0.002 0.000 0.246 401 A C -1.955 175.646 177.584 0.028 0.000 1.078 401 A CA -0.843 51.194 52.037 0.001 0.000 0.770 401 A CB 0.093 19.070 19.000 -0.039 0.000 1.011 401 A HN 0.189 nan 8.150 nan 0.000 0.494 402 P HA -0.030 nan 4.420 nan 0.000 0.260 402 P C 0.245 177.651 177.300 0.177 0.000 1.172 402 P CA 0.506 63.652 63.100 0.077 0.000 0.760 402 P CB 0.203 31.901 31.700 -0.002 0.000 0.773 403 N N 2.340 121.208 118.700 0.280 0.000 2.276 403 N HA 0.027 4.766 4.740 -0.002 0.000 0.212 403 N C -0.462 175.350 175.510 0.504 0.000 1.127 403 N CA -0.549 52.734 53.050 0.388 0.000 0.834 403 N CB -0.081 38.554 38.487 0.247 0.000 1.014 403 N HN 0.440 nan 8.380 nan 0.000 0.491 404 Y N -2.426 118.020 120.300 0.244 0.000 2.536 404 Y HA 0.666 5.215 4.550 -0.002 0.000 0.347 404 Y C -1.649 174.050 175.900 -0.336 0.000 1.000 404 Y CA -1.735 56.346 58.100 -0.032 0.000 1.051 404 Y CB 1.062 39.525 38.460 0.006 0.000 1.259 404 Y HN -0.087 nan 8.280 nan 0.000 0.468 405 Y N 3.954 123.918 120.300 -0.560 0.000 2.421 405 Y HA 0.631 5.180 4.550 -0.002 0.000 0.339 405 Y C -2.554 173.226 175.900 -0.200 0.000 0.996 405 Y CA -2.753 54.968 58.100 -0.632 0.000 1.046 405 Y CB 1.756 39.616 38.460 -0.999 0.000 1.226 405 Y HN 0.767 nan 8.280 nan 0.000 0.445 406 P HA 0.388 nan 4.420 nan 0.000 0.276 406 P C -1.768 175.386 177.300 -0.243 0.000 1.261 406 P CA -0.430 62.256 63.100 -0.690 0.000 0.800 406 P CB 1.648 33.006 31.700 -0.570 0.000 1.066 407 N N -2.626 115.950 118.700 -0.207 0.000 2.591 407 N HA 0.281 5.020 4.740 -0.002 0.000 0.263 407 N C -0.789 174.722 175.510 0.001 0.000 1.308 407 N CA -0.896 52.093 53.050 -0.101 0.000 0.837 407 N CB 0.905 39.091 38.487 -0.502 0.000 1.548 407 N HN 0.052 nan 8.380 nan 0.000 0.493 408 S N 0.067 115.804 115.700 0.061 0.000 2.573 408 S HA 0.299 4.768 4.470 -0.002 0.000 0.244 408 S C -0.736 173.543 174.600 -0.536 0.000 0.984 408 S CA -0.404 57.663 58.200 -0.221 0.000 1.001 408 S CB -0.824 62.187 63.200 -0.314 0.000 0.788 408 S HN 0.525 nan 8.310 nan 0.000 0.456 409 F N 0.724 120.675 119.950 0.002 0.000 2.764 409 F HA 0.376 4.902 4.527 -0.002 0.000 0.310 409 F C 1.476 177.286 175.800 0.016 0.000 1.124 409 F CA -0.476 57.533 58.000 0.016 0.000 1.252 409 F CB 0.436 39.454 39.000 0.030 0.000 1.010 409 F HN 0.271 nan 8.300 nan 0.000 0.518 410 G N 0.626 109.485 108.800 0.099 0.000 2.148 410 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.254 410 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.254 410 G C 0.633 175.590 174.900 0.095 0.000 0.981 410 G CA 0.032 45.181 45.100 0.082 0.000 0.670 410 G HN 0.698 nan 8.290 nan 0.000 0.528 411 A N 0.269 123.171 122.820 0.137 0.000 2.325 411 A HA 0.663 4.982 4.320 -0.002 0.000 0.260 411 A C -1.022 176.632 177.584 0.117 0.000 1.133 411 A CA -0.289 51.818 52.037 0.118 0.000 0.801 411 A CB -0.166 18.976 19.000 0.236 0.000 1.092 411 A HN 0.254 nan 8.150 nan 0.000 0.504 412 P HA 0.131 nan 4.420 nan 0.000 0.266 412 P C -0.519 176.820 177.300 0.064 0.000 1.193 412 P CA 0.478 63.546 63.100 -0.054 0.000 0.770 412 P CB 0.378 31.922 31.700 -0.259 0.000 0.836 413 E N 1.546 121.771 120.200 0.042 0.000 2.238 413 E HA 0.142 4.490 4.350 -0.002 0.000 0.267 413 E C -0.205 176.414 176.600 0.031 0.000 0.887 413 E CA -0.696 55.770 56.400 0.111 0.000 0.769 413 E CB 1.654 31.447 29.700 0.155 0.000 1.187 413 E HN 0.469 nan 8.360 nan 0.000 0.416 414 Q N 1.199 121.043 119.800 0.072 0.000 2.373 414 Q HA 0.236 4.575 4.340 -0.002 0.000 0.255 414 Q C -0.584 175.452 176.000 0.060 0.000 0.980 414 Q CA -0.223 55.610 55.803 0.049 0.000 0.882 414 Q CB 0.676 29.481 28.738 0.111 0.000 1.249 414 Q HN 0.103 nan 8.270 nan 0.000 0.438 415 Q N 2.620 122.439 119.800 0.032 0.000 2.348 415 Q HA 0.274 4.612 4.340 -0.002 0.000 0.265 415 Q C -2.041 173.976 176.000 0.027 0.000 0.998 415 Q CA -2.271 53.548 55.803 0.027 0.000 0.831 415 Q CB 1.870 30.614 28.738 0.011 0.000 1.251 415 Q HN 0.519 nan 8.270 nan 0.000 0.456 416 P HA -0.223 nan 4.420 nan 0.000 0.217 416 P C 0.696 178.008 177.300 0.020 0.000 1.148 416 P CA 1.456 64.572 63.100 0.026 0.000 0.834 416 P CB 0.350 32.064 31.700 0.023 0.000 0.783 417 S N -1.192 114.517 115.700 0.015 0.000 2.481 417 S HA 0.014 4.483 4.470 -0.002 0.000 0.231 417 S C 1.869 176.475 174.600 0.010 0.000 0.996 417 S CA 0.818 59.025 58.200 0.011 0.000 0.942 417 S CB -0.933 62.270 63.200 0.006 0.000 0.768 417 S HN 0.131 nan 8.310 nan 0.000 0.520 418 A N 0.883 123.710 122.820 0.011 0.000 2.218 418 A HA 0.467 4.786 4.320 -0.002 0.000 0.209 418 A C 0.814 178.409 177.584 0.020 0.000 1.168 418 A CA -0.356 51.686 52.037 0.008 0.000 0.804 418 A CB -0.443 18.559 19.000 0.003 0.000 0.834 418 A HN 0.525 nan 8.150 nan 0.000 0.482 419 L N 1.252 122.491 121.223 0.026 0.000 2.543 419 L HA -0.006 4.333 4.340 -0.002 0.000 0.285 419 L C 0.326 177.223 176.870 0.045 0.000 1.236 419 L CA -0.019 54.841 54.840 0.033 0.000 0.871 419 L CB 0.261 42.337 42.059 0.029 0.000 1.121 419 L HN 0.398 nan 8.230 nan 0.000 0.501 420 E N 1.343 121.575 120.200 0.054 0.000 2.349 420 E HA 0.113 4.461 4.350 -0.002 0.000 0.262 420 E C -0.224 176.438 176.600 0.103 0.000 1.088 420 E CA -0.527 55.923 56.400 0.084 0.000 0.899 420 E CB 0.536 30.288 29.700 0.085 0.000 1.044 420 E HN 0.388 nan 8.360 nan 0.000 0.420 421 H N 0.903 120.001 119.070 0.047 0.000 2.683 421 H HA 0.152 4.707 4.556 -0.002 0.000 0.339 421 H C -0.891 174.479 175.328 0.070 0.000 1.081 421 H CA -0.141 55.934 56.048 0.044 0.000 1.432 421 H CB 0.683 30.470 29.762 0.042 0.000 1.462 421 H HN 0.304 nan 8.280 nan 0.000 0.557 422 S N 5.928 121.322 115.700 -0.510 0.000 2.489 422 S HA 0.467 4.935 4.470 -0.002 0.000 0.291 422 S C 0.214 174.621 174.600 -0.322 0.000 1.151 422 S CA -0.767 57.271 58.200 -0.271 0.000 1.082 422 S CB 1.042 64.141 63.200 -0.169 0.000 1.019 422 S HN 0.504 nan 8.310 nan 0.000 0.492 423 I N 2.178 122.737 120.570 -0.019 0.000 2.545 423 I HA 0.326 4.495 4.170 -0.002 0.000 0.292 423 I C -0.373 175.640 176.117 -0.174 0.000 1.040 423 I CA -0.921 60.362 61.300 -0.028 0.000 1.068 423 I CB 2.115 40.143 38.000 0.048 0.000 1.251 423 I HN 0.486 nan 8.210 nan 0.000 0.424 424 Q N 5.270 124.938 119.800 -0.220 0.000 2.286 424 Q HA 0.355 4.694 4.340 -0.002 0.000 0.257 424 Q C -2.081 173.703 176.000 -0.361 0.000 0.941 424 Q CA 0.439 56.142 55.803 -0.167 0.000 0.912 424 Q CB 0.709 29.404 28.738 -0.072 0.000 1.192 424 Q HN 0.404 nan 8.270 nan 0.000 0.410 425 Y N 1.395 121.717 120.300 0.036 0.000 2.499 425 Y HA 0.677 5.226 4.550 -0.002 0.000 0.347 425 Y C -0.308 175.604 175.900 0.021 0.000 0.987 425 Y CA -0.499 57.614 58.100 0.022 0.000 1.044 425 Y CB 2.570 41.033 38.460 0.005 0.000 1.245 425 Y HN 0.822 nan 8.280 nan 0.000 0.461 426 S N 0.408 116.215 115.700 0.179 0.000 2.550 426 S HA 0.960 5.429 4.470 -0.002 0.000 0.270 426 S C -0.478 174.184 174.600 0.103 0.000 1.145 426 S CA -0.252 58.017 58.200 0.115 0.000 0.852 426 S CB 2.047 65.293 63.200 0.077 0.000 1.119 426 S HN 1.669 nan 8.310 nan 0.000 0.465 427 G N 0.958 109.820 108.800 0.102 0.000 2.315 427 G HA2 0.229 4.188 3.960 -0.002 0.000 0.296 427 G HA3 0.229 4.188 3.960 -0.002 0.000 0.296 427 G C -1.801 173.194 174.900 0.158 0.000 1.289 427 G CA -0.920 44.256 45.100 0.127 0.000 0.996 427 G HN 0.868 nan 8.290 nan 0.000 0.487 428 E N -1.009 119.337 120.200 0.244 0.000 2.313 428 E HA 0.460 4.809 4.350 -0.002 0.000 0.272 428 E C -0.351 176.399 176.600 0.250 0.000 1.038 428 E CA -0.617 55.901 56.400 0.198 0.000 0.863 428 E CB 2.376 32.158 29.700 0.136 0.000 1.060 428 E HN 0.293 nan 8.360 nan 0.000 0.402 429 V N 4.564 124.553 119.914 0.125 0.000 2.339 429 V HA 0.264 4.383 4.120 -0.002 0.000 0.261 429 V C 0.132 176.245 176.094 0.032 0.000 1.058 429 V CA 0.252 62.618 62.300 0.110 0.000 0.897 429 V CB -0.586 31.269 31.823 0.053 0.000 1.052 429 V HN 0.654 nan 8.190 nan 0.000 0.480 430 R N 3.919 124.429 120.500 0.018 0.000 2.756 430 R HA 0.567 4.906 4.340 -0.002 0.000 0.273 430 R C -1.195 174.992 176.300 -0.188 0.000 1.030 430 R CA -1.223 54.768 56.100 -0.182 0.000 0.887 430 R CB 1.454 31.525 30.300 -0.382 0.000 1.274 430 R HN 0.304 nan 8.270 nan 0.000 0.461 431 R N 0.919 121.292 120.500 -0.213 0.000 2.210 431 R HA 0.291 4.629 4.340 -0.002 0.000 0.338 431 R C -1.018 175.175 176.300 -0.178 0.000 1.062 431 R CA -0.179 55.869 56.100 -0.086 0.000 0.902 431 R CB 0.278 30.550 30.300 -0.048 0.000 1.050 431 R HN 0.262 nan 8.270 nan 0.000 0.461 432 F N 1.739 121.695 119.950 0.011 0.000 2.411 432 F HA 0.151 4.676 4.527 -0.002 0.000 0.350 432 F C 1.000 176.813 175.800 0.022 0.000 1.114 432 F CA -0.846 57.165 58.000 0.018 0.000 1.135 432 F CB 0.809 39.822 39.000 0.022 0.000 1.120 432 F HN 0.390 nan 8.300 nan 0.000 0.495 433 N N 1.395 120.194 118.700 0.164 0.000 2.475 433 N HA 0.063 4.801 4.740 -0.002 0.000 0.267 433 N C 0.525 176.107 175.510 0.120 0.000 1.169 433 N CA 0.230 53.345 53.050 0.109 0.000 0.947 433 N CB 0.783 39.310 38.487 0.066 0.000 1.061 433 N HN 0.728 nan 8.380 nan 0.000 0.466 434 T N -0.326 114.286 114.554 0.096 0.000 3.091 434 T HA 0.331 4.679 4.350 -0.002 0.000 0.277 434 T C 1.291 176.025 174.700 0.058 0.000 0.996 434 T CA 0.104 62.254 62.100 0.084 0.000 0.897 434 T CB 0.059 68.980 68.868 0.089 0.000 1.109 434 T HN 0.338 nan 8.240 nan 0.000 0.534 435 A N 2.520 125.368 122.820 0.046 0.000 2.015 435 A HA 0.020 4.339 4.320 -0.002 0.000 0.219 435 A C 1.962 179.554 177.584 0.013 0.000 1.163 435 A CA 0.929 52.979 52.037 0.022 0.000 0.646 435 A CB -0.458 18.550 19.000 0.013 0.000 0.806 435 A HN 0.475 nan 8.150 nan 0.000 0.448 436 N N 0.753 119.468 118.700 0.025 0.000 2.268 436 N HA 0.075 4.814 4.740 -0.002 0.000 0.204 436 N C -0.704 174.824 175.510 0.030 0.000 1.124 436 N CA 0.007 53.069 53.050 0.021 0.000 0.838 436 N CB -0.010 38.491 38.487 0.023 0.000 0.994 436 N HN 0.413 nan 8.380 nan 0.000 0.489 437 D N 0.535 120.958 120.400 0.038 0.000 2.372 437 D HA -0.038 4.601 4.640 -0.002 0.000 0.243 437 D C 0.288 176.614 176.300 0.043 0.000 1.297 437 D CA 0.144 54.177 54.000 0.055 0.000 0.958 437 D CB 0.599 41.438 40.800 0.065 0.000 1.114 437 D HN 0.013 nan 8.370 nan 0.000 0.496 438 D N 0.184 120.630 120.400 0.077 0.000 2.434 438 D HA -0.040 4.599 4.640 -0.002 0.000 0.252 438 D C -0.040 176.235 176.300 -0.042 0.000 1.185 438 D CA 0.172 54.207 54.000 0.058 0.000 0.886 438 D CB 0.397 41.315 40.800 0.197 0.000 1.148 438 D HN 0.169 nan 8.370 nan 0.000 0.483 439 N N 2.623 121.292 118.700 -0.052 0.000 2.171 439 N HA -0.000 4.738 4.740 -0.002 0.000 0.212 439 N C 1.160 176.606 175.510 -0.106 0.000 1.184 439 N CA 0.235 53.232 53.050 -0.089 0.000 0.888 439 N CB 1.127 39.570 38.487 -0.074 0.000 1.038 439 N HN 0.423 nan 8.380 nan 0.000 0.517 440 V N -3.768 116.097 119.914 -0.082 0.000 3.371 440 V HA 0.204 4.322 4.120 -0.002 0.000 0.246 440 V C 1.932 177.992 176.094 -0.056 0.000 1.303 440 V CA 0.459 62.724 62.300 -0.058 0.000 1.156 440 V CB -0.263 31.551 31.823 -0.016 0.000 0.929 440 V HN -0.132 nan 8.190 nan 0.000 0.459 441 T N 1.000 115.529 114.554 -0.042 0.000 2.570 441 T HA -0.293 4.056 4.350 -0.002 0.000 0.266 441 T C 1.947 176.605 174.700 -0.069 0.000 1.071 441 T CA 2.836 64.939 62.100 0.005 0.000 1.172 441 T CB -0.468 68.486 68.868 0.143 0.000 0.864 441 T HN 0.580 nan 8.240 nan 0.000 0.421 442 Q N 0.136 119.776 119.800 -0.267 0.000 2.170 442 Q HA -0.078 4.261 4.340 -0.002 0.000 0.203 442 Q C 2.581 178.351 176.000 -0.384 0.000 0.976 442 Q CA 1.054 56.645 55.803 -0.353 0.000 0.858 442 Q CB -0.354 28.027 28.738 -0.595 0.000 0.907 442 Q HN 0.411 nan 8.270 nan 0.000 0.433 443 V N 0.613 120.269 119.914 -0.430 0.000 2.343 443 V HA -0.281 3.837 4.120 -0.002 0.000 0.247 443 V C 2.280 178.488 176.094 0.191 0.000 1.051 443 V CA 2.071 64.305 62.300 -0.109 0.000 1.036 443 V CB -0.637 31.175 31.823 -0.018 0.000 0.654 443 V HN 0.310 nan 8.190 nan 0.000 0.451 444 R N 0.642 121.227 120.500 0.141 0.000 2.091 444 R HA -0.160 4.179 4.340 -0.002 0.000 0.238 444 R C 2.261 178.696 176.300 0.224 0.000 1.136 444 R CA 1.674 57.908 56.100 0.224 0.000 0.959 444 R CB -0.511 29.898 30.300 0.181 0.000 0.856 444 R HN 0.479 nan 8.270 nan 0.000 0.437 445 A N 0.117 123.037 122.820 0.167 0.000 1.972 445 A HA -0.176 4.142 4.320 -0.002 0.000 0.219 445 A C 1.957 179.654 177.584 0.188 0.000 1.169 445 A CA 1.271 53.399 52.037 0.153 0.000 0.635 445 A CB -0.717 18.361 19.000 0.130 0.000 0.810 445 A HN 0.572 nan 8.150 nan 0.000 0.446 446 F N -1.212 118.807 119.950 0.115 0.000 2.128 446 F HA -0.104 4.422 4.527 -0.002 0.000 0.295 446 F C 2.091 177.952 175.800 0.101 0.000 1.100 446 F CA 1.666 59.748 58.000 0.137 0.000 1.260 446 F CB -0.505 38.632 39.000 0.227 0.000 1.009 446 F HN 0.334 nan 8.300 nan 0.000 0.476 447 Y N 0.191 120.474 120.300 -0.028 0.000 2.145 447 Y HA -0.185 4.364 4.550 -0.002 0.000 0.286 447 Y C 2.195 177.930 175.900 -0.274 0.000 1.145 447 Y CA 2.200 60.145 58.100 -0.258 0.000 1.148 447 Y CB -0.456 37.876 38.460 -0.213 0.000 0.981 447 Y HN -0.055 nan 8.280 nan 0.000 0.507 448 V N 0.380 120.252 119.914 -0.071 0.000 2.323 448 V HA -0.259 3.859 4.120 -0.002 0.000 0.244 448 V C 1.316 177.318 176.094 -0.154 0.000 1.041 448 V CA 2.477 64.701 62.300 -0.126 0.000 1.025 448 V CB -0.562 31.294 31.823 0.055 0.000 0.656 448 V HN 0.436 nan 8.190 nan 0.000 0.451 449 N N -0.801 117.842 118.700 -0.097 0.000 2.499 449 N HA 0.012 4.751 4.740 -0.002 0.000 0.182 449 N C 1.539 176.980 175.510 -0.114 0.000 1.034 449 N CA 0.541 53.543 53.050 -0.081 0.000 0.882 449 N CB 0.250 38.732 38.487 -0.009 0.000 1.125 449 N HN 0.178 nan 8.380 nan 0.000 0.436 450 V N 1.596 121.425 119.914 -0.141 0.000 2.515 450 V HA -0.023 4.096 4.120 -0.002 0.000 0.250 450 V C 0.751 176.673 176.094 -0.287 0.000 1.058 450 V CA 1.083 63.292 62.300 -0.153 0.000 1.064 450 V CB -0.445 31.342 31.823 -0.059 0.000 0.675 450 V HN 0.203 nan 8.190 nan 0.000 0.461 451 L N 1.018 121.969 121.223 -0.454 0.000 2.331 451 L HA 0.445 4.784 4.340 -0.002 0.000 0.275 451 L C 0.001 176.666 176.870 -0.342 0.000 1.022 451 L CA -0.622 53.954 54.840 -0.440 0.000 0.812 451 L CB 1.546 43.229 42.059 -0.627 0.000 1.257 451 L HN 0.324 nan 8.230 nan 0.000 0.435 452 N N -0.431 118.114 118.700 -0.259 0.000 2.604 452 N HA 0.115 4.854 4.740 -0.002 0.000 0.297 452 N C 0.450 175.822 175.510 -0.230 0.000 1.266 452 N CA -0.741 52.183 53.050 -0.210 0.000 0.961 452 N CB 0.500 38.906 38.487 -0.135 0.000 1.166 452 N HN 0.611 nan 8.380 nan 0.000 0.601 453 E N -0.594 119.500 120.200 -0.177 0.000 2.085 453 E HA -0.295 4.053 4.350 -0.002 0.000 0.194 453 E C 1.280 177.812 176.600 -0.113 0.000 0.994 453 E CA 1.223 57.530 56.400 -0.156 0.000 0.801 453 E CB -0.030 29.603 29.700 -0.111 0.000 0.743 453 E HN 0.753 nan 8.360 nan 0.000 0.453 454 E N 0.064 120.210 120.200 -0.091 0.000 2.085 454 E HA -0.270 4.079 4.350 -0.002 0.000 0.194 454 E C 2.088 178.651 176.600 -0.062 0.000 0.994 454 E CA 1.473 57.837 56.400 -0.059 0.000 0.801 454 E CB 0.042 29.711 29.700 -0.052 0.000 0.743 454 E HN 0.365 nan 8.360 nan 0.000 0.453 455 Q N -0.151 119.589 119.800 -0.100 0.000 2.083 455 Q HA -0.076 4.263 4.340 -0.002 0.000 0.198 455 Q C 2.339 178.270 176.000 -0.114 0.000 0.969 455 Q CA 1.053 56.794 55.803 -0.103 0.000 0.838 455 Q CB -0.050 28.603 28.738 -0.142 0.000 0.900 455 Q HN 0.174 nan 8.270 nan 0.000 0.436 456 R N 0.849 121.232 120.500 -0.196 0.000 2.105 456 R HA -0.142 4.196 4.340 -0.002 0.000 0.239 456 R C 2.254 178.540 176.300 -0.024 0.000 1.135 456 R CA 1.272 57.244 56.100 -0.214 0.000 0.967 456 R CB -0.191 29.829 30.300 -0.467 0.000 0.861 456 R HN 0.144 nan 8.270 nan 0.000 0.442 457 K N 0.980 121.394 120.400 0.024 0.000 2.026 457 K HA -0.166 4.152 4.320 -0.002 0.000 0.208 457 K C 2.126 178.739 176.600 0.022 0.000 1.048 457 K CA 1.396 57.756 56.287 0.122 0.000 0.929 457 K CB 0.042 32.620 32.500 0.130 0.000 0.713 457 K HN 0.092 nan 8.250 nan 0.000 0.439 458 R N 0.421 120.931 120.500 0.017 0.000 2.081 458 R HA -0.143 4.195 4.340 -0.002 0.000 0.235 458 R C 2.454 178.785 176.300 0.053 0.000 1.131 458 R CA 1.283 57.401 56.100 0.029 0.000 0.960 458 R CB -0.558 29.757 30.300 0.024 0.000 0.856 458 R HN 0.212 nan 8.270 nan 0.000 0.436 459 L N 0.945 122.202 121.223 0.057 0.000 1.990 459 L HA -0.258 4.080 4.340 -0.002 0.000 0.213 459 L C 2.144 179.069 176.870 0.092 0.000 1.072 459 L CA 1.817 56.734 54.840 0.129 0.000 0.755 459 L CB -0.698 41.443 42.059 0.136 0.000 0.889 459 L HN 0.187 nan 8.230 nan 0.000 0.432 460 C N 0.572 119.859 119.300 -0.022 0.000 2.446 460 C HA -0.109 4.350 4.460 -0.002 0.000 0.277 460 C C 2.595 177.490 174.990 -0.158 0.000 1.275 460 C CA 0.883 59.798 59.018 -0.172 0.000 1.727 460 C CB -1.226 26.233 27.740 -0.468 0.000 2.010 460 C HN 0.734 nan 8.230 nan 0.000 0.486 461 E N 1.169 121.317 120.200 -0.087 0.000 2.274 461 E HA -0.122 4.227 4.350 -0.002 0.000 0.194 461 E C 1.236 177.902 176.600 0.110 0.000 0.996 461 E CA 0.809 57.225 56.400 0.026 0.000 0.840 461 E CB -0.392 29.339 29.700 0.052 0.000 0.772 461 E HN 0.582 nan 8.360 nan 0.000 0.491 462 N N 1.457 120.246 118.700 0.147 0.000 2.173 462 N HA -0.007 4.732 4.740 -0.002 0.000 0.184 462 N C 1.998 177.739 175.510 0.384 0.000 1.025 462 N CA 0.860 54.097 53.050 0.312 0.000 0.852 462 N CB -0.151 38.577 38.487 0.401 0.000 0.998 462 N HN 0.217 nan 8.380 nan 0.000 0.427 463 I N 1.114 121.732 120.570 0.080 0.000 2.142 463 I HA -0.236 3.933 4.170 -0.002 0.000 0.240 463 I C 2.288 178.243 176.117 -0.269 0.000 1.078 463 I CA 1.167 62.225 61.300 -0.403 0.000 1.343 463 I CB -0.411 37.230 38.000 -0.598 0.000 1.046 463 I HN 0.053 nan 8.210 nan 0.000 0.405 464 A N 1.015 123.704 122.820 -0.219 0.000 1.940 464 A HA -0.170 4.148 4.320 -0.002 0.000 0.219 464 A C 2.418 179.857 177.584 -0.241 0.000 1.176 464 A CA 2.001 53.920 52.037 -0.196 0.000 0.631 464 A CB -1.499 17.483 19.000 -0.031 0.000 0.814 464 A HN 0.506 nan 8.150 nan 0.000 0.446 465 G N -1.854 106.886 108.800 -0.100 0.000 2.432 465 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.219 465 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.219 465 G C 1.604 176.427 174.900 -0.128 0.000 1.135 465 G CA 1.263 46.240 45.100 -0.204 0.000 0.767 465 G HN 0.766 nan 8.290 nan 0.000 0.550 466 H N -0.464 118.602 119.070 -0.007 0.000 2.388 466 H HA 0.107 4.662 4.556 -0.002 0.000 0.304 466 H C 2.439 177.764 175.328 -0.004 0.000 1.049 466 H CA 0.738 56.865 56.048 0.131 0.000 1.371 466 H CB 0.099 30.166 29.762 0.508 0.000 1.436 466 H HN 0.205 nan 8.280 nan 0.000 0.544 467 L N 2.735 123.770 121.223 -0.312 0.000 2.127 467 L HA -0.185 4.154 4.340 -0.002 0.000 0.211 467 L C 2.355 178.924 176.870 -0.502 0.000 1.089 467 L CA 2.102 56.478 54.840 -0.773 0.000 0.757 467 L CB -0.577 40.837 42.059 -1.074 0.000 0.899 467 L HN 0.303 nan 8.230 nan 0.000 0.434 468 K N -1.559 118.591 120.400 -0.416 0.000 2.281 468 K HA -0.147 4.171 4.320 -0.002 0.000 0.203 468 K C 1.304 177.753 176.600 -0.252 0.000 1.046 468 K CA 1.832 57.917 56.287 -0.336 0.000 0.938 468 K CB -0.621 31.585 32.500 -0.490 0.000 0.737 468 K HN 0.334 nan 8.250 nan 0.000 0.458 469 D N 0.722 120.965 120.400 -0.262 0.000 2.340 469 D HA 0.104 4.743 4.640 -0.002 0.000 0.220 469 D C 0.123 176.332 176.300 -0.152 0.000 1.039 469 D CA 0.473 54.365 54.000 -0.180 0.000 0.866 469 D CB 0.321 41.021 40.800 -0.166 0.000 0.913 469 D HN 0.440 nan 8.370 nan 0.000 0.523 470 A N 0.496 123.206 122.820 -0.184 0.000 2.279 470 A HA 0.292 4.611 4.320 -0.002 0.000 0.303 470 A C 0.531 178.025 177.584 -0.150 0.000 1.108 470 A CA -0.487 51.465 52.037 -0.142 0.000 0.830 470 A CB 0.921 19.843 19.000 -0.130 0.000 1.106 470 A HN -0.036 nan 8.150 nan 0.000 0.493 471 Q N 0.171 119.877 119.800 -0.156 0.000 2.428 471 Q HA 0.027 4.366 4.340 -0.002 0.000 0.276 471 Q C 0.884 176.790 176.000 -0.158 0.000 1.059 471 Q CA -0.441 55.291 55.803 -0.118 0.000 0.923 471 Q CB 0.371 29.069 28.738 -0.067 0.000 1.283 471 Q HN 0.659 nan 8.270 nan 0.000 0.447 472 I N 1.620 122.172 120.570 -0.029 0.000 2.208 472 I HA -0.297 3.871 4.170 -0.002 0.000 0.245 472 I C 2.141 178.264 176.117 0.010 0.000 1.097 472 I CA 1.595 62.891 61.300 -0.006 0.000 1.363 472 I CB -1.260 36.770 38.000 0.050 0.000 1.051 472 I HN 0.742 nan 8.210 nan 0.000 0.413 473 F N 1.223 121.175 119.950 0.002 0.000 2.216 473 F HA -0.108 4.418 4.527 -0.002 0.000 0.300 473 F C 2.281 178.092 175.800 0.018 0.000 1.085 473 F CA 1.256 59.261 58.000 0.008 0.000 1.326 473 F CB -1.146 37.861 39.000 0.011 0.000 1.027 473 F HN -0.071 nan 8.300 nan 0.000 0.497 474 I N 0.478 120.566 120.570 -0.802 0.000 2.353 474 I HA -0.196 3.973 4.170 -0.002 0.000 0.248 474 I C 2.522 178.511 176.117 -0.213 0.000 1.119 474 I CA 1.039 62.003 61.300 -0.560 0.000 1.417 474 I CB -0.669 36.973 38.000 -0.597 0.000 1.078 474 I HN 0.258 nan 8.210 nan 0.000 0.421 475 Q N 0.833 120.509 119.800 -0.207 0.000 2.030 475 Q HA -0.209 4.130 4.340 -0.002 0.000 0.204 475 Q C 2.239 178.189 176.000 -0.083 0.000 0.986 475 Q CA 1.297 57.002 55.803 -0.164 0.000 0.843 475 Q CB -0.095 28.553 28.738 -0.150 0.000 0.904 475 Q HN 0.320 nan 8.270 nan 0.000 0.420 476 K N 0.997 121.373 120.400 -0.039 0.000 2.063 476 K HA -0.165 4.153 4.320 -0.002 0.000 0.208 476 K C 1.956 178.561 176.600 0.009 0.000 1.048 476 K CA 1.193 57.481 56.287 0.003 0.000 0.928 476 K CB -0.282 32.241 32.500 0.039 0.000 0.713 476 K HN -0.012 nan 8.250 nan 0.000 0.442 477 K N 1.118 121.528 120.400 0.016 0.000 2.097 477 K HA -0.050 4.269 4.320 -0.002 0.000 0.206 477 K C 1.904 178.493 176.600 -0.018 0.000 1.049 477 K CA 1.413 57.712 56.287 0.020 0.000 0.933 477 K CB -0.379 32.152 32.500 0.053 0.000 0.717 477 K HN 0.116 nan 8.250 nan 0.000 0.442 478 A N -0.050 122.763 122.820 -0.011 0.000 1.855 478 A HA -0.100 4.219 4.320 -0.002 0.000 0.215 478 A C 2.288 179.845 177.584 -0.045 0.000 1.191 478 A CA 1.829 53.848 52.037 -0.029 0.000 0.613 478 A CB -0.844 18.186 19.000 0.050 0.000 0.829 478 A HN 0.107 nan 8.150 nan 0.000 0.442 479 V N 0.495 120.450 119.914 0.068 0.000 2.392 479 V HA -0.296 3.823 4.120 -0.002 0.000 0.249 479 V C 2.527 178.647 176.094 0.043 0.000 1.059 479 V CA 2.414 64.790 62.300 0.128 0.000 1.051 479 V CB -0.740 31.108 31.823 0.042 0.000 0.658 479 V HN 0.686 nan 8.190 nan 0.000 0.455 480 K N 0.282 120.674 120.400 -0.013 0.000 2.063 480 K HA -0.229 4.089 4.320 -0.002 0.000 0.208 480 K C 2.047 178.600 176.600 -0.078 0.000 1.048 480 K CA 1.841 58.111 56.287 -0.029 0.000 0.928 480 K CB -0.163 32.323 32.500 -0.024 0.000 0.713 480 K HN 0.470 nan 8.250 nan 0.000 0.442 481 N N 0.299 118.894 118.700 -0.175 0.000 2.084 481 N HA -0.146 4.592 4.740 -0.002 0.000 0.190 481 N C 1.683 177.007 175.510 -0.309 0.000 1.030 481 N CA 1.292 54.173 53.050 -0.282 0.000 0.849 481 N CB -0.473 37.752 38.487 -0.438 0.000 1.012 481 N HN 0.141 nan 8.380 nan 0.000 0.423 482 F N 1.494 121.306 119.950 -0.230 0.000 2.171 482 F HA -0.060 4.466 4.527 -0.002 0.000 0.300 482 F C 2.531 178.206 175.800 -0.207 0.000 1.090 482 F CA 0.890 58.638 58.000 -0.420 0.000 1.293 482 F CB -1.149 37.445 39.000 -0.677 0.000 1.013 482 F HN -0.007 nan 8.300 nan 0.000 0.486 483 T N -0.639 113.948 114.554 0.056 0.000 2.788 483 T HA -0.184 4.165 4.350 -0.002 0.000 0.268 483 T C 1.770 176.492 174.700 0.037 0.000 1.044 483 T CA 1.480 63.615 62.100 0.059 0.000 1.139 483 T CB -0.291 68.599 68.868 0.036 0.000 0.867 483 T HN 0.333 nan 8.240 nan 0.000 0.454 484 E N 0.240 120.441 120.200 0.001 0.000 2.204 484 E HA -0.061 4.288 4.350 -0.002 0.000 0.194 484 E C 2.200 178.812 176.600 0.021 0.000 0.989 484 E CA 0.584 56.980 56.400 -0.007 0.000 0.824 484 E CB -0.026 29.653 29.700 -0.034 0.000 0.756 484 E HN 0.290 nan 8.360 nan 0.000 0.477 485 V N -0.485 119.466 119.914 0.061 0.000 2.407 485 V HA -0.096 4.023 4.120 -0.002 0.000 0.245 485 V C 0.509 176.723 176.094 0.200 0.000 1.041 485 V CA 1.349 63.731 62.300 0.137 0.000 1.040 485 V CB -0.225 31.745 31.823 0.244 0.000 0.671 485 V HN 0.277 nan 8.190 nan 0.000 0.455 486 H N -2.330 116.794 119.070 0.090 0.000 3.156 486 H HA 0.231 4.786 4.556 -0.002 0.000 0.319 486 H C -2.514 172.867 175.328 0.089 0.000 1.067 486 H CA -0.936 55.163 56.048 0.085 0.000 1.417 486 H CB 2.136 31.946 29.762 0.079 0.000 2.050 486 H HN -0.175 nan 8.280 nan 0.000 0.473 487 P HA -0.199 nan 4.420 nan 0.000 0.216 487 P C 1.028 178.490 177.300 0.271 0.000 1.154 487 P CA 1.936 65.118 63.100 0.137 0.000 0.865 487 P CB 0.278 32.000 31.700 0.037 0.000 0.789 488 D N -1.991 118.726 120.400 0.530 0.000 2.144 488 D HA -0.210 4.429 4.640 -0.002 0.000 0.199 488 D C 1.896 178.394 176.300 0.331 0.000 0.984 488 D CA 1.027 55.253 54.000 0.378 0.000 0.834 488 D CB -0.782 40.214 40.800 0.327 0.000 0.955 488 D HN 0.204 nan 8.370 nan 0.000 0.465 489 Y N 0.186 120.502 120.300 0.027 0.000 2.070 489 Y HA -0.187 4.362 4.550 -0.002 0.000 0.280 489 Y C 2.363 178.213 175.900 -0.083 0.000 1.148 489 Y CA 1.292 59.234 58.100 -0.263 0.000 1.125 489 Y CB -0.303 37.788 38.460 -0.615 0.000 0.975 489 Y HN 0.126 nan 8.280 nan 0.000 0.492 490 G N -0.480 108.405 108.800 0.142 0.000 2.433 490 G HA2 -0.342 3.616 3.960 -0.002 0.000 0.216 490 G HA3 -0.342 3.616 3.960 -0.002 0.000 0.216 490 G C 1.753 176.697 174.900 0.073 0.000 1.186 490 G CA 1.273 46.411 45.100 0.063 0.000 0.779 490 G HN 0.527 nan 8.290 nan 0.000 0.543 491 S N -0.134 115.637 115.700 0.118 0.000 2.399 491 S HA -0.204 4.264 4.470 -0.002 0.000 0.231 491 S C 2.137 176.828 174.600 0.152 0.000 1.022 491 S CA 1.722 59.988 58.200 0.110 0.000 0.983 491 S CB -0.582 62.680 63.200 0.103 0.000 0.803 491 S HN 0.478 nan 8.310 nan 0.000 0.480 492 H N 1.839 120.947 119.070 0.064 0.000 2.363 492 H HA 0.234 4.789 4.556 -0.002 0.000 0.301 492 H C 1.797 177.134 175.328 0.016 0.000 1.074 492 H CA 1.424 57.505 56.048 0.054 0.000 1.354 492 H CB -0.531 29.289 29.762 0.097 0.000 1.397 492 H HN 0.469 nan 8.280 nan 0.000 0.516 493 I N 0.125 120.705 120.570 0.017 0.000 2.252 493 I HA -0.239 3.930 4.170 -0.002 0.000 0.245 493 I C 2.512 178.593 176.117 -0.060 0.000 1.102 493 I CA 1.370 62.587 61.300 -0.140 0.000 1.385 493 I CB -0.207 37.590 38.000 -0.339 0.000 1.064 493 I HN 0.241 nan 8.210 nan 0.000 0.414 494 Q N 1.369 121.161 119.800 -0.014 0.000 2.124 494 Q HA -0.173 4.166 4.340 -0.002 0.000 0.202 494 Q C 2.133 178.151 176.000 0.030 0.000 0.977 494 Q CA 2.188 57.992 55.803 0.003 0.000 0.850 494 Q CB -0.283 28.466 28.738 0.017 0.000 0.901 494 Q HN 0.491 nan 8.270 nan 0.000 0.429 495 A N -0.078 122.781 122.820 0.065 0.000 1.902 495 A HA -0.129 4.189 4.320 -0.002 0.000 0.217 495 A C 2.077 179.696 177.584 0.057 0.000 1.181 495 A CA 1.444 53.523 52.037 0.070 0.000 0.623 495 A CB -0.694 18.370 19.000 0.108 0.000 0.818 495 A HN 0.451 nan 8.150 nan 0.000 0.443 496 L N -0.793 120.472 121.223 0.071 0.000 2.109 496 L HA -0.103 4.236 4.340 -0.002 0.000 0.207 496 L C 2.511 179.466 176.870 0.142 0.000 1.086 496 L CA 0.681 55.554 54.840 0.056 0.000 0.760 496 L CB -0.409 41.689 42.059 0.066 0.000 0.910 496 L HN 0.361 nan 8.230 nan 0.000 0.437 497 L N -0.557 120.740 121.223 0.123 0.000 2.017 497 L HA -0.230 4.109 4.340 -0.002 0.000 0.208 497 L C 2.265 179.200 176.870 0.107 0.000 1.073 497 L CA 1.089 56.007 54.840 0.131 0.000 0.745 497 L CB -0.649 41.410 42.059 -0.001 0.000 0.894 497 L HN 0.266 nan 8.230 nan 0.000 0.432 498 D N 0.542 120.973 120.400 0.051 0.000 2.116 498 D HA -0.241 4.397 4.640 -0.002 0.000 0.193 498 D C 2.078 178.392 176.300 0.022 0.000 0.998 498 D CA 1.795 55.814 54.000 0.031 0.000 0.836 498 D CB -0.144 40.667 40.800 0.018 0.000 0.951 498 D HN 0.453 nan 8.370 nan 0.000 0.449 499 K N -0.562 119.832 120.400 -0.010 0.000 2.217 499 K HA -0.129 4.190 4.320 -0.002 0.000 0.202 499 K C 1.959 178.521 176.600 -0.063 0.000 1.051 499 K CA 0.764 57.012 56.287 -0.065 0.000 0.952 499 K CB -0.375 32.045 32.500 -0.133 0.000 0.736 499 K HN 0.078 nan 8.250 nan 0.000 0.453 500 Y N 2.080 122.370 120.300 -0.018 0.000 2.200 500 Y HA -0.029 4.519 4.550 -0.002 0.000 0.290 500 Y C 0.801 176.688 175.900 -0.021 0.000 1.137 500 Y CA 0.716 58.803 58.100 -0.021 0.000 1.163 500 Y CB -0.466 37.973 38.460 -0.035 0.000 0.988 500 Y HN 0.179 nan 8.280 nan 0.000 0.518 501 N N 0.000 118.786 118.700 0.143 0.000 1.763 501 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 501 N CA 0.000 53.093 53.050 0.072 0.000 0.885 501 N CB 0.000 38.513 38.487 0.043 0.000 1.341 501 N HN 0.000 nan 8.380 nan 0.000 0.667