REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1qqw_1_C DATA FIRST_RESID 4 DATA SEQUENCE SRDPASDQMQ HWKEQRAAQK ADVLTTGAGN PVGDKLNVIT VGPRGPLLVQ DATA SEQUENCE DVVFTDEMAH FDRERIPERV VHAKGAGAFG YFEVTHDITK YSKAKVFEHI DATA SEQUENCE GKKTPIAVRF STVAGESGSA DTVRDPRGFA VKFYTEDGNW DLVGNNTPIF DATA SEQUENCE FIRDPILFPS FIHSQKRNPQ THLKDPDMVW DFWSLRPESL HQVSFLFSDR DATA SEQUENCE GIPDGHRHMN GYGSHTFKLV NANGEAVYCK FHYKTDQGIK NLSVEDAARL DATA SEQUENCE SQEDPDYGIR DLFNAIATGK YPSWTFYIQV MTFNQAETFP FNPFDLTKVW DATA SEQUENCE PHKDYPLIPV GKLVLNRNPV NYFAEVEQIA FDPSNMPPGI EASPDKMLQG DATA SEQUENCE RLFAYPDTHR HRLGPNYLHI PVNCPYRARV ANYQRDGPMC MQDNQGGAPN DATA SEQUENCE YYPNSFGAPE QQPSALEHSI QYSGEVRRFN TANDDNVTQV RAFYVNVLNE DATA SEQUENCE EQRKRLCENI AGHLKDAQIF IQKKAVKNFT EVHPDYGSHI QALLDKYNA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.625 174.600 0.042 0.000 1.055 4 S CA 0.000 58.228 58.200 0.046 0.000 1.107 4 S CB 0.000 63.230 63.200 0.050 0.000 0.593 5 R N 2.243 122.768 120.500 0.042 0.000 2.943 5 R HA 0.600 4.941 4.340 0.001 0.000 0.246 5 R C -1.413 174.916 176.300 0.049 0.000 1.201 5 R CA -0.851 55.268 56.100 0.033 0.000 1.056 5 R CB 0.011 30.317 30.300 0.011 0.000 1.243 5 R HN 0.513 nan 8.270 nan 0.000 0.498 6 D N 1.199 121.625 120.400 0.043 0.000 2.472 6 D HA -0.038 4.602 4.640 0.001 0.000 0.237 6 D C -1.499 174.849 176.300 0.080 0.000 1.141 6 D CA -1.328 52.711 54.000 0.065 0.000 0.875 6 D CB 0.349 41.181 40.800 0.053 0.000 1.192 6 D HN 0.228 nan 8.370 nan 0.000 0.450 7 P HA -0.227 nan 4.420 nan 0.000 0.217 7 P C 1.237 178.634 177.300 0.163 0.000 1.148 7 P CA 2.032 65.273 63.100 0.234 0.000 0.828 7 P CB -0.045 31.848 31.700 0.321 0.000 0.783 8 A N -0.288 122.604 122.820 0.120 0.000 1.972 8 A HA -0.126 4.195 4.320 0.001 0.000 0.219 8 A C 2.477 179.961 177.584 -0.166 0.000 1.169 8 A CA 1.979 53.940 52.037 -0.126 0.000 0.635 8 A CB -1.335 17.566 19.000 -0.166 0.000 0.810 8 A HN 0.189 nan 8.150 nan 0.000 0.446 9 S N -0.196 115.448 115.700 -0.093 0.000 2.425 9 S HA -0.039 4.432 4.470 0.001 0.000 0.225 9 S C 0.730 175.257 174.600 -0.123 0.000 1.024 9 S CA 0.632 58.773 58.200 -0.098 0.000 0.951 9 S CB -0.126 63.039 63.200 -0.058 0.000 0.796 9 S HN 0.605 nan 8.310 nan 0.000 0.498 10 D N 1.628 121.921 120.400 -0.179 0.000 2.690 10 D HA 0.046 4.686 4.640 0.001 0.000 0.236 10 D C 1.417 177.472 176.300 -0.407 0.000 1.218 10 D CA -0.043 53.761 54.000 -0.327 0.000 0.829 10 D CB 0.198 40.697 40.800 -0.503 0.000 1.009 10 D HN 0.322 nan 8.370 nan 0.000 0.482 11 Q N 0.929 120.628 119.800 -0.169 0.000 1.917 11 Q HA -0.162 4.179 4.340 0.001 0.000 0.205 11 Q C 2.024 178.053 176.000 0.048 0.000 0.988 11 Q CA 1.070 56.859 55.803 -0.024 0.000 0.851 11 Q CB -0.110 28.609 28.738 -0.032 0.000 0.916 11 Q HN 0.315 nan 8.270 nan 0.000 0.424 12 M N 0.458 120.066 119.600 0.013 0.000 2.143 12 M HA -0.272 4.208 4.480 0.001 0.000 0.258 12 M C 2.264 178.657 176.300 0.156 0.000 1.071 12 M CA 2.137 57.477 55.300 0.068 0.000 1.088 12 M CB -0.368 32.232 32.600 -0.000 0.000 1.360 12 M HN 0.239 nan 8.290 nan 0.000 0.404 13 Q N 0.048 119.883 119.800 0.059 0.000 2.050 13 Q HA -0.165 4.176 4.340 0.001 0.000 0.202 13 Q C 1.545 177.666 176.000 0.202 0.000 0.980 13 Q CA 2.013 57.867 55.803 0.085 0.000 0.840 13 Q CB -0.519 28.215 28.738 -0.007 0.000 0.898 13 Q HN 0.650 nan 8.270 nan 0.000 0.424 14 H N -2.236 116.924 119.070 0.150 0.000 2.423 14 H HA -0.113 4.443 4.556 0.001 0.000 0.297 14 H C 1.386 176.815 175.328 0.169 0.000 1.075 14 H CA 0.722 56.854 56.048 0.139 0.000 1.342 14 H CB -0.155 29.694 29.762 0.145 0.000 1.395 14 H HN 0.406 nan 8.280 nan 0.000 0.530 15 W N 2.743 124.140 121.300 0.162 0.000 2.381 15 W HA -0.178 4.482 4.660 0.001 0.000 0.301 15 W C 2.534 179.098 176.519 0.075 0.000 1.205 15 W CA 1.602 59.009 57.345 0.103 0.000 1.285 15 W CB 0.113 29.619 29.460 0.077 0.000 1.133 15 W HN -0.009 nan 8.180 nan 0.000 0.521 16 K N 0.618 121.198 120.400 0.301 0.000 2.097 16 K HA -0.225 4.096 4.320 0.001 0.000 0.206 16 K C 1.851 178.436 176.600 -0.026 0.000 1.049 16 K CA 2.092 58.449 56.287 0.117 0.000 0.933 16 K CB -0.440 32.178 32.500 0.196 0.000 0.717 16 K HN 0.134 nan 8.250 nan 0.000 0.442 17 E N 0.371 120.594 120.200 0.039 0.000 2.153 17 E HA -0.183 4.168 4.350 0.001 0.000 0.194 17 E C 2.054 178.614 176.600 -0.067 0.000 0.988 17 E CA 1.374 57.779 56.400 0.009 0.000 0.811 17 E CB 0.106 29.844 29.700 0.063 0.000 0.746 17 E HN 0.403 nan 8.360 nan 0.000 0.466 18 Q N -0.136 119.591 119.800 -0.123 0.000 2.170 18 Q HA -0.080 4.260 4.340 0.001 0.000 0.203 18 Q C 0.209 176.073 176.000 -0.227 0.000 0.976 18 Q CA 0.700 56.395 55.803 -0.179 0.000 0.858 18 Q CB 0.202 28.794 28.738 -0.244 0.000 0.907 18 Q HN -0.023 nan 8.270 nan 0.000 0.433 19 R N 0.810 121.124 120.500 -0.310 0.000 2.893 19 R HA 0.244 4.584 4.340 0.001 0.000 0.243 19 R C 0.332 176.544 176.300 -0.147 0.000 1.481 19 R CA 0.030 55.967 56.100 -0.270 0.000 1.250 19 R CB -0.608 29.467 30.300 -0.375 0.000 1.213 19 R HN 0.203 nan 8.270 nan 0.000 0.609 20 A N 2.234 124.988 122.820 -0.109 0.000 1.904 20 A HA -0.062 4.259 4.320 0.001 0.000 0.207 20 A C 1.637 179.188 177.584 -0.054 0.000 1.231 20 A CA 1.602 53.598 52.037 -0.068 0.000 0.655 20 A CB -0.601 18.365 19.000 -0.056 0.000 0.875 20 A HN 0.557 nan 8.150 nan 0.000 0.478 21 A N -0.770 122.021 122.820 -0.047 0.000 2.308 21 A HA 0.215 4.536 4.320 0.001 0.000 0.217 21 A C 0.872 178.433 177.584 -0.037 0.000 1.216 21 A CA 0.078 52.094 52.037 -0.035 0.000 0.864 21 A CB -0.332 18.651 19.000 -0.027 0.000 0.902 21 A HN 0.679 nan 8.150 nan 0.000 0.499 22 Q N 1.032 120.801 119.800 -0.053 0.000 2.330 22 Q HA 0.167 4.508 4.340 0.001 0.000 0.279 22 Q C -0.311 175.665 176.000 -0.040 0.000 1.024 22 Q CA 0.180 55.953 55.803 -0.051 0.000 0.900 22 Q CB 1.172 29.866 28.738 -0.074 0.000 1.221 22 Q HN 0.179 nan 8.270 nan 0.000 0.396 23 K N 0.772 121.159 120.400 -0.023 0.000 2.117 23 K HA 0.410 4.731 4.320 0.001 0.000 0.240 23 K C -0.442 176.158 176.600 0.001 0.000 1.031 23 K CA -0.281 56.001 56.287 -0.008 0.000 0.909 23 K CB 1.022 33.521 32.500 -0.001 0.000 1.097 23 K HN 0.787 nan 8.250 nan 0.000 0.492 24 A N 1.995 124.827 122.820 0.020 0.000 2.440 24 A HA 0.075 4.396 4.320 0.001 0.000 0.251 24 A C 0.057 177.667 177.584 0.043 0.000 1.089 24 A CA -0.144 51.920 52.037 0.046 0.000 0.779 24 A CB 0.109 19.144 19.000 0.059 0.000 1.022 24 A HN 0.714 nan 8.150 nan 0.000 0.492 25 D N 0.421 120.858 120.400 0.062 0.000 2.362 25 D HA 0.189 4.830 4.640 0.001 0.000 0.238 25 D C -0.026 176.299 176.300 0.042 0.000 1.212 25 D CA 0.460 54.490 54.000 0.052 0.000 0.902 25 D CB 0.830 41.673 40.800 0.071 0.000 1.180 25 D HN 0.221 nan 8.370 nan 0.000 0.445 26 V N 2.726 122.658 119.914 0.031 0.000 2.432 26 V HA 0.026 4.147 4.120 0.001 0.000 0.271 26 V C 0.471 176.580 176.094 0.024 0.000 1.046 26 V CA -0.709 61.606 62.300 0.024 0.000 0.945 26 V CB 1.127 32.961 31.823 0.018 0.000 0.992 26 V HN 0.296 nan 8.190 nan 0.000 0.471 27 L N 6.771 128.007 121.223 0.021 0.000 2.477 27 L HA 0.441 4.782 4.340 0.001 0.000 0.272 27 L C 0.524 177.402 176.870 0.012 0.000 1.157 27 L CA 0.962 55.812 54.840 0.016 0.000 0.889 27 L CB 0.539 42.605 42.059 0.012 0.000 1.158 27 L HN 0.994 nan 8.230 nan 0.000 0.473 28 T N 0.978 115.538 114.554 0.010 0.000 2.907 28 T HA 0.745 5.095 4.350 0.001 0.000 0.290 28 T C 0.431 175.135 174.700 0.007 0.000 1.066 28 T CA -0.017 62.089 62.100 0.010 0.000 1.012 28 T CB 1.209 70.084 68.868 0.012 0.000 1.184 28 T HN 0.767 nan 8.240 nan 0.000 0.522 29 T N -1.103 113.457 114.554 0.010 0.000 3.018 29 T HA 0.462 4.812 4.350 0.001 0.000 0.338 29 T C 1.791 176.498 174.700 0.011 0.000 1.208 29 T CA 0.139 62.246 62.100 0.011 0.000 0.963 29 T CB -0.557 68.321 68.868 0.017 0.000 1.697 29 T HN 0.916 nan 8.240 nan 0.000 0.560 30 G N -0.188 108.624 108.800 0.019 0.000 2.396 30 G HA2 0.179 4.139 3.960 0.001 0.000 0.214 30 G HA3 0.179 4.139 3.960 0.001 0.000 0.214 30 G C 1.706 176.621 174.900 0.026 0.000 1.166 30 G CA 0.480 45.597 45.100 0.029 0.000 0.793 30 G HN 1.014 nan 8.290 nan 0.000 0.533 31 A N -0.239 122.594 122.820 0.022 0.000 2.239 31 A HA 0.421 4.741 4.320 0.001 0.000 0.209 31 A C 2.039 179.632 177.584 0.015 0.000 1.171 31 A CA 1.495 53.543 52.037 0.018 0.000 0.768 31 A CB -0.553 18.457 19.000 0.016 0.000 0.790 31 A HN 1.634 nan 8.150 nan 0.000 0.478 32 G N -1.016 107.792 108.800 0.015 0.000 2.176 32 G HA2 -0.243 3.717 3.960 0.001 0.000 0.232 32 G HA3 -0.243 3.717 3.960 0.001 0.000 0.232 32 G C -0.094 174.813 174.900 0.012 0.000 0.986 32 G CA 0.034 45.142 45.100 0.013 0.000 0.643 32 G HN 0.645 nan 8.290 nan 0.000 0.522 33 N N 2.689 121.397 118.700 0.013 0.000 2.520 33 N HA 0.474 5.215 4.740 0.001 0.000 0.273 33 N C -2.134 173.384 175.510 0.013 0.000 1.155 33 N CA -0.997 52.060 53.050 0.013 0.000 0.967 33 N CB 1.401 39.896 38.487 0.014 0.000 1.092 33 N HN 0.181 nan 8.380 nan 0.000 0.457 34 P HA 0.036 nan 4.420 nan 0.000 0.272 34 P C -0.785 176.523 177.300 0.013 0.000 1.230 34 P CA -0.161 62.947 63.100 0.012 0.000 0.788 34 P CB 0.827 32.534 31.700 0.011 0.000 0.949 35 V N 1.349 121.271 119.914 0.013 0.000 2.495 35 V HA 0.423 4.543 4.120 0.001 0.000 0.298 35 V C 1.562 177.663 176.094 0.012 0.000 1.031 35 V CA 0.077 62.386 62.300 0.014 0.000 0.871 35 V CB 1.114 32.946 31.823 0.015 0.000 0.988 35 V HN 0.798 nan 8.190 nan 0.000 0.432 36 G N 2.138 110.945 108.800 0.011 0.000 2.453 36 G HA2 0.042 4.003 3.960 0.001 0.000 0.215 36 G HA3 0.042 4.003 3.960 0.001 0.000 0.215 36 G C 0.160 175.064 174.900 0.006 0.000 1.147 36 G CA 0.624 45.729 45.100 0.008 0.000 0.802 36 G HN 0.668 nan 8.290 nan 0.000 0.535 37 D N -1.154 119.250 120.400 0.007 0.000 2.591 37 D HA 0.142 4.783 4.640 0.001 0.000 0.222 37 D C -0.258 176.046 176.300 0.007 0.000 1.360 37 D CA -0.544 53.458 54.000 0.004 0.000 0.967 37 D CB 1.119 41.918 40.800 -0.002 0.000 1.456 37 D HN -0.067 nan 8.370 nan 0.000 0.588 38 K N 3.773 124.177 120.400 0.007 0.000 2.440 38 K HA 0.236 4.556 4.320 0.001 0.000 0.206 38 K C 0.451 177.054 176.600 0.004 0.000 1.025 38 K CA -0.122 56.172 56.287 0.013 0.000 1.135 38 K CB 0.290 32.795 32.500 0.010 0.000 0.856 38 K HN 0.501 nan 8.250 nan 0.000 0.502 39 L N 0.113 121.332 121.223 -0.006 0.000 2.858 39 L HA 0.267 4.607 4.340 0.001 0.000 0.251 39 L C -0.329 176.524 176.870 -0.027 0.000 1.149 39 L CA -0.164 54.666 54.840 -0.016 0.000 0.955 39 L CB 0.324 42.374 42.059 -0.015 0.000 1.289 39 L HN -0.003 nan 8.230 nan 0.000 0.542 40 N N -0.352 118.329 118.700 -0.030 0.000 2.369 40 N HA 0.277 5.017 4.740 0.001 0.000 0.287 40 N C -1.178 174.288 175.510 -0.072 0.000 1.067 40 N CA -0.165 52.854 53.050 -0.052 0.000 0.888 40 N CB 3.510 41.972 38.487 -0.041 0.000 1.616 40 N HN -0.303 nan 8.380 nan 0.000 0.482 41 V N 2.352 122.188 119.914 -0.130 0.000 2.953 41 V HA 0.411 4.531 4.120 0.001 0.000 0.304 41 V C 0.322 176.338 176.094 -0.129 0.000 1.073 41 V CA -0.431 61.752 62.300 -0.196 0.000 1.064 41 V CB 1.004 32.591 31.823 -0.393 0.000 1.047 41 V HN 0.464 nan 8.190 nan 0.000 0.478 42 I N 4.687 125.194 120.570 -0.106 0.000 2.371 42 I HA 0.385 4.556 4.170 0.001 0.000 0.290 42 I C 0.274 176.350 176.117 -0.069 0.000 1.028 42 I CA 0.194 61.457 61.300 -0.063 0.000 1.345 42 I CB 1.226 39.209 38.000 -0.028 0.000 1.407 42 I HN 0.784 nan 8.210 nan 0.000 0.501 43 T N 2.395 116.916 114.554 -0.054 0.000 2.883 43 T HA 0.331 4.681 4.350 0.001 0.000 0.301 43 T C -0.573 174.108 174.700 -0.031 0.000 1.158 43 T CA -0.801 61.270 62.100 -0.048 0.000 1.007 43 T CB 1.883 70.716 68.868 -0.058 0.000 1.186 43 T HN 0.259 nan 8.240 nan 0.000 0.499 44 V N 2.627 122.526 119.914 -0.025 0.000 2.364 44 V HA 0.580 4.700 4.120 0.001 0.000 0.252 44 V C 0.746 176.829 176.094 -0.018 0.000 1.075 44 V CA 1.492 63.782 62.300 -0.018 0.000 1.033 44 V CB -0.929 30.887 31.823 -0.013 0.000 1.116 44 V HN 1.892 nan 8.190 nan 0.000 0.488 45 G N 6.798 115.587 108.800 -0.018 0.000 2.705 45 G HA2 -0.123 3.838 3.960 0.001 0.000 0.686 45 G HA3 -0.123 3.838 3.960 0.001 0.000 0.686 45 G C -1.735 173.152 174.900 -0.022 0.000 1.285 45 G CA -0.337 44.753 45.100 -0.017 0.000 0.800 45 G HN 0.562 nan 8.290 nan 0.000 0.611 46 P HA -0.098 nan 4.420 nan 0.000 0.216 46 P C 1.500 178.784 177.300 -0.027 0.000 1.150 46 P CA 1.503 64.589 63.100 -0.024 0.000 0.843 46 P CB 0.057 31.745 31.700 -0.020 0.000 0.787 47 R N -1.220 119.266 120.500 -0.023 0.000 2.546 47 R HA 0.319 4.660 4.340 0.001 0.000 0.320 47 R C 1.090 177.376 176.300 -0.024 0.000 1.021 47 R CA -0.033 56.053 56.100 -0.024 0.000 1.088 47 R CB 0.453 30.741 30.300 -0.019 0.000 1.278 47 R HN 0.138 nan 8.270 nan 0.000 0.557 48 G N 2.341 111.126 108.800 -0.025 0.000 2.580 48 G HA2 0.366 4.326 3.960 0.001 0.000 0.278 48 G HA3 0.366 4.326 3.960 0.001 0.000 0.278 48 G C -2.444 172.438 174.900 -0.029 0.000 1.212 48 G CA -0.866 44.220 45.100 -0.023 0.000 0.939 48 G HN -0.097 nan 8.290 nan 0.000 0.513 49 P HA 0.287 nan 4.420 nan 0.000 0.274 49 P C -0.447 176.830 177.300 -0.037 0.000 1.256 49 P CA -0.671 62.412 63.100 -0.028 0.000 0.795 49 P CB 0.722 32.413 31.700 -0.016 0.000 1.038 50 L N 1.595 122.790 121.223 -0.046 0.000 2.312 50 L HA 0.428 4.769 4.340 0.001 0.000 0.281 50 L C -0.736 176.122 176.870 -0.021 0.000 1.070 50 L CA -0.246 54.557 54.840 -0.061 0.000 0.805 50 L CB -0.046 41.944 42.059 -0.115 0.000 1.174 50 L HN 0.176 nan 8.230 nan 0.000 0.434 51 L N 3.152 124.368 121.223 -0.012 0.000 2.334 51 L HA 0.577 4.918 4.340 0.001 0.000 0.270 51 L C 0.899 177.794 176.870 0.041 0.000 1.018 51 L CA -1.190 53.658 54.840 0.013 0.000 0.811 51 L CB 1.146 43.210 42.059 0.008 0.000 1.271 51 L HN 0.444 nan 8.230 nan 0.000 0.443 52 V N 0.083 120.027 119.914 0.049 0.000 2.720 52 V HA -0.203 3.918 4.120 0.001 0.000 0.256 52 V C 2.378 178.511 176.094 0.064 0.000 1.082 52 V CA 1.520 63.860 62.300 0.066 0.000 1.101 52 V CB -1.078 30.774 31.823 0.049 0.000 0.693 52 V HN 0.933 nan 8.190 nan 0.000 0.479 53 Q N -0.101 119.727 119.800 0.045 0.000 2.268 53 Q HA -0.227 4.113 4.340 0.001 0.000 0.210 53 Q C 1.194 177.226 176.000 0.054 0.000 0.988 53 Q CA 1.334 57.160 55.803 0.040 0.000 0.883 53 Q CB -0.200 28.553 28.738 0.026 0.000 0.911 53 Q HN 0.537 nan 8.270 nan 0.000 0.430 54 D N 0.298 120.743 120.400 0.075 0.000 2.598 54 D HA -0.039 4.601 4.640 0.001 0.000 0.231 54 D C 1.011 177.397 176.300 0.144 0.000 1.127 54 D CA -0.059 54.005 54.000 0.108 0.000 1.126 54 D CB 0.513 41.385 40.800 0.121 0.000 1.124 54 D HN 0.118 nan 8.370 nan 0.000 0.485 55 V N 0.994 120.962 119.914 0.089 0.000 2.759 55 V HA -0.159 3.962 4.120 0.001 0.000 0.256 55 V C 2.081 178.215 176.094 0.068 0.000 1.080 55 V CA 0.718 63.059 62.300 0.067 0.000 1.101 55 V CB -0.505 31.343 31.823 0.042 0.000 0.698 55 V HN 0.235 nan 8.190 nan 0.000 0.477 56 V N 0.122 120.088 119.914 0.086 0.000 2.343 56 V HA -0.194 3.927 4.120 0.001 0.000 0.247 56 V C 2.300 178.465 176.094 0.119 0.000 1.051 56 V CA 2.648 64.997 62.300 0.081 0.000 1.036 56 V CB -0.934 30.935 31.823 0.076 0.000 0.654 56 V HN 0.629 nan 8.190 nan 0.000 0.451 57 F N 1.849 121.799 119.950 -0.000 0.000 2.031 57 F HA -0.201 4.327 4.527 0.001 0.000 0.295 57 F C 2.541 178.347 175.800 0.011 0.000 1.133 57 F CA 2.432 60.430 58.000 -0.002 0.000 1.188 57 F CB -1.131 37.867 39.000 -0.004 0.000 0.974 57 F HN 0.156 nan 8.300 nan 0.000 0.473 58 T N 0.011 114.446 114.554 -0.200 0.000 2.685 58 T HA -0.298 4.052 4.350 0.001 0.000 0.268 58 T C 1.487 176.078 174.700 -0.181 0.000 1.034 58 T CA 1.883 63.810 62.100 -0.289 0.000 1.149 58 T CB -0.738 68.087 68.868 -0.071 0.000 0.860 58 T HN 0.379 nan 8.240 nan 0.000 0.449 59 D N 0.768 121.123 120.400 -0.074 0.000 2.108 59 D HA -0.158 4.482 4.640 0.001 0.000 0.190 59 D C 2.219 178.507 176.300 -0.019 0.000 0.995 59 D CA 1.747 55.733 54.000 -0.023 0.000 0.834 59 D CB -0.225 40.578 40.800 0.006 0.000 0.967 59 D HN 0.602 nan 8.370 nan 0.000 0.446 60 E N -1.019 119.155 120.200 -0.043 0.000 2.058 60 E HA -0.270 4.081 4.350 0.001 0.000 0.194 60 E C 2.016 178.595 176.600 -0.036 0.000 0.997 60 E CA 1.101 57.479 56.400 -0.037 0.000 0.801 60 E CB -0.200 29.473 29.700 -0.045 0.000 0.746 60 E HN 0.186 nan 8.360 nan 0.000 0.450 61 M N 1.368 120.856 119.600 -0.188 0.000 2.084 61 M HA -0.144 4.336 4.480 0.001 0.000 0.259 61 M C 2.232 178.526 176.300 -0.010 0.000 1.072 61 M CA 2.265 57.447 55.300 -0.197 0.000 1.107 61 M CB -1.091 31.122 32.600 -0.645 0.000 1.299 61 M HN 0.232 nan 8.290 nan 0.000 0.413 62 A N -0.898 121.878 122.820 -0.074 0.000 1.903 62 A HA -0.299 4.022 4.320 0.001 0.000 0.219 62 A C 2.347 179.949 177.584 0.031 0.000 1.191 62 A CA 2.404 54.425 52.037 -0.027 0.000 0.638 62 A CB -1.480 17.494 19.000 -0.044 0.000 0.823 62 A HN 0.784 nan 8.150 nan 0.000 0.451 63 H N -1.478 117.580 119.070 -0.020 0.000 2.321 63 H HA -0.157 4.399 4.556 0.001 0.000 0.300 63 H C 1.891 177.220 175.328 0.003 0.000 1.087 63 H CA 1.971 58.011 56.048 -0.014 0.000 1.319 63 H CB -0.655 29.102 29.762 -0.008 0.000 1.379 63 H HN 0.512 nan 8.280 nan 0.000 0.501 64 F N 2.096 122.118 119.950 0.120 0.000 2.192 64 F HA -0.191 4.337 4.527 0.001 0.000 0.301 64 F C 1.635 177.440 175.800 0.009 0.000 1.079 64 F CA 1.724 59.747 58.000 0.039 0.000 1.303 64 F CB -0.245 38.740 39.000 -0.026 0.000 1.024 64 F HN 0.081 nan 8.300 nan 0.000 0.494 65 D N 0.242 120.586 120.400 -0.094 0.000 2.348 65 D HA -0.064 4.577 4.640 0.001 0.000 0.216 65 D C 1.265 177.440 176.300 -0.207 0.000 0.970 65 D CA 0.905 54.779 54.000 -0.210 0.000 0.889 65 D CB -0.204 40.557 40.800 -0.065 0.000 0.912 65 D HN 0.387 nan 8.370 nan 0.000 0.524 66 R N -0.057 120.341 120.500 -0.170 0.000 2.748 66 R HA 0.223 4.564 4.340 0.001 0.000 0.395 66 R C 1.037 177.240 176.300 -0.161 0.000 1.128 66 R CA -0.088 55.910 56.100 -0.169 0.000 1.042 66 R CB 0.575 30.759 30.300 -0.195 0.000 1.392 66 R HN 0.029 nan 8.270 nan 0.000 0.582 67 E N 0.495 120.587 120.200 -0.179 0.000 2.112 67 E HA 0.017 4.367 4.350 0.001 0.000 0.190 67 E C 0.311 176.808 176.600 -0.171 0.000 0.979 67 E CA 0.678 56.969 56.400 -0.182 0.000 0.814 67 E CB 0.467 30.034 29.700 -0.221 0.000 0.762 67 E HN 0.105 nan 8.360 nan 0.000 0.460 68 R N 0.785 121.211 120.500 -0.123 0.000 2.560 68 R HA 0.383 4.724 4.340 0.001 0.000 0.270 68 R C 0.285 176.601 176.300 0.026 0.000 1.074 68 R CA -0.209 55.875 56.100 -0.027 0.000 1.140 68 R CB 0.559 30.831 30.300 -0.048 0.000 1.073 68 R HN 0.129 nan 8.270 nan 0.000 0.527 69 I N -2.252 118.371 120.570 0.088 0.000 2.913 69 I HA 0.446 4.616 4.170 0.001 0.000 0.302 69 I C -2.588 173.553 176.117 0.040 0.000 1.246 69 I CA -2.854 58.483 61.300 0.062 0.000 1.010 69 I CB 1.870 39.940 38.000 0.118 0.000 1.259 69 I HN 0.260 nan 8.210 nan 0.000 0.434 70 P HA 0.068 nan 4.420 nan 0.000 0.262 70 P C -0.825 176.496 177.300 0.036 0.000 1.182 70 P CA 0.089 63.199 63.100 0.017 0.000 0.761 70 P CB 0.364 32.063 31.700 -0.002 0.000 0.795 71 E N 2.900 123.133 120.200 0.055 0.000 2.349 71 E HA 0.215 4.565 4.350 0.001 0.000 0.262 71 E C -0.503 176.133 176.600 0.060 0.000 1.088 71 E CA -0.936 55.501 56.400 0.061 0.000 0.899 71 E CB 0.698 30.439 29.700 0.069 0.000 1.044 71 E HN 0.223 nan 8.360 nan 0.000 0.420 72 R N 1.064 121.602 120.500 0.063 0.000 2.583 72 R HA -0.062 4.278 4.340 0.001 0.000 0.274 72 R C 1.090 177.427 176.300 0.062 0.000 0.998 72 R CA 0.400 56.539 56.100 0.065 0.000 1.081 72 R CB 0.575 30.931 30.300 0.093 0.000 0.940 72 R HN 0.597 nan 8.270 nan 0.000 0.413 73 V N 3.990 123.931 119.914 0.044 0.000 2.594 73 V HA -0.094 4.026 4.120 0.001 0.000 0.253 73 V C 0.407 176.530 176.094 0.049 0.000 1.069 73 V CA 1.611 63.934 62.300 0.037 0.000 1.082 73 V CB 0.174 32.007 31.823 0.016 0.000 0.680 73 V HN 0.479 nan 8.190 nan 0.000 0.469 74 V N -2.796 117.178 119.914 0.099 0.000 3.049 74 V HA 0.563 4.683 4.120 0.001 0.000 0.309 74 V C 0.060 176.318 176.094 0.273 0.000 1.148 74 V CA -0.774 61.623 62.300 0.160 0.000 0.990 74 V CB 1.398 33.398 31.823 0.295 0.000 1.039 74 V HN 0.437 nan 8.190 nan 0.000 0.430 75 H N 0.291 119.405 119.070 0.073 0.000 2.826 75 H HA -0.219 4.337 4.556 0.001 0.000 0.306 75 H C 1.418 176.790 175.328 0.074 0.000 1.235 75 H CA 0.674 56.773 56.048 0.085 0.000 1.150 75 H CB -0.934 28.886 29.762 0.096 0.000 1.409 75 H HN 1.107 nan 8.280 nan 0.000 0.420 76 A N 0.584 123.483 122.820 0.131 0.000 1.873 76 A HA -0.080 4.241 4.320 0.001 0.000 0.215 76 A C 1.597 179.258 177.584 0.130 0.000 1.186 76 A CA 0.927 53.032 52.037 0.115 0.000 0.616 76 A CB 0.169 19.217 19.000 0.079 0.000 0.823 76 A HN 0.101 nan 8.150 nan 0.000 0.442 77 K N 1.357 121.827 120.400 0.116 0.000 2.292 77 K HA 0.447 4.767 4.320 0.001 0.000 0.290 77 K C -0.192 176.512 176.600 0.173 0.000 1.083 77 K CA 0.486 56.854 56.287 0.136 0.000 0.918 77 K CB -0.079 32.482 32.500 0.102 0.000 1.089 77 K HN 0.426 nan 8.250 nan 0.000 0.473 78 G N 0.971 109.897 108.800 0.210 0.000 2.727 78 G HA2 0.767 4.728 3.960 0.001 0.000 0.289 78 G HA3 0.767 4.728 3.960 0.001 0.000 0.289 78 G C -1.696 173.367 174.900 0.271 0.000 1.418 78 G CA -0.511 44.713 45.100 0.206 0.000 0.818 78 G HN 0.569 nan 8.290 nan 0.000 0.486 79 A N -1.571 121.371 122.820 0.204 0.000 2.469 79 A HA 0.999 5.320 4.320 0.001 0.000 0.299 79 A C -0.035 177.600 177.584 0.085 0.000 1.098 79 A CA -0.071 52.129 52.037 0.272 0.000 0.737 79 A CB 1.870 21.076 19.000 0.343 0.000 1.312 79 A HN 1.976 nan 8.150 nan 0.000 0.414 80 G N -1.211 107.630 108.800 0.068 0.000 2.642 80 G HA2 0.901 4.861 3.960 0.001 0.000 0.293 80 G HA3 0.901 4.861 3.960 0.001 0.000 0.293 80 G C -0.745 174.024 174.900 -0.218 0.000 1.341 80 G CA -0.019 44.969 45.100 -0.188 0.000 0.916 80 G HN 2.036 nan 8.290 nan 0.000 0.474 81 A N -0.478 122.049 122.820 -0.489 0.000 2.601 81 A HA 0.831 5.152 4.320 0.001 0.000 0.291 81 A C -1.925 175.224 177.584 -0.724 0.000 1.075 81 A CA -0.748 51.020 52.037 -0.450 0.000 0.671 81 A CB 0.850 19.800 19.000 -0.082 0.000 1.277 81 A HN 0.769 nan 8.150 nan 0.000 0.417 82 F N -0.366 119.580 119.950 -0.006 0.000 2.593 82 F HA 0.817 5.345 4.527 0.001 0.000 0.320 82 F C 1.018 176.807 175.800 -0.017 0.000 1.060 82 F CA 0.491 58.481 58.000 -0.016 0.000 0.940 82 F CB 2.718 41.709 39.000 -0.014 0.000 1.268 82 F HN 1.084 nan 8.300 nan 0.000 0.475 83 G N 0.426 109.341 108.800 0.191 0.000 3.078 83 G HA2 0.482 4.442 3.960 0.001 0.000 0.131 83 G HA3 0.482 4.442 3.960 0.001 0.000 0.131 83 G C -1.830 173.194 174.900 0.206 0.000 1.219 83 G CA -0.047 45.118 45.100 0.108 0.000 1.319 83 G HN 0.882 nan 8.290 nan 0.000 0.653 84 Y N -1.819 118.504 120.300 0.039 0.000 2.774 84 Y HA 0.749 5.300 4.550 0.001 0.000 0.346 84 Y C -2.219 173.741 175.900 0.099 0.000 1.222 84 Y CA -2.054 56.075 58.100 0.048 0.000 1.088 84 Y CB 0.989 39.468 38.460 0.031 0.000 1.354 84 Y HN 0.899 nan 8.280 nan 0.000 0.455 85 F N 2.018 122.074 119.950 0.175 0.000 2.508 85 F HA 0.728 5.255 4.527 0.001 0.000 0.325 85 F C -0.911 175.059 175.800 0.283 0.000 1.090 85 F CA -0.966 57.098 58.000 0.107 0.000 0.945 85 F CB 2.039 41.094 39.000 0.092 0.000 1.156 85 F HN 0.739 nan 8.300 nan 0.000 0.463 86 E N 4.999 124.816 120.200 -0.638 0.000 2.260 86 E HA 0.430 4.781 4.350 0.001 0.000 0.266 86 E C -1.711 174.428 176.600 -0.768 0.000 0.887 86 E CA -0.776 55.329 56.400 -0.491 0.000 0.777 86 E CB 2.032 31.736 29.700 0.006 0.000 1.205 86 E HN 0.542 nan 8.360 nan 0.000 0.414 87 V N 4.004 123.548 119.914 -0.616 0.000 2.521 87 V HA 0.045 4.166 4.120 0.001 0.000 0.286 87 V C 1.361 177.391 176.094 -0.106 0.000 1.034 87 V CA 0.992 63.114 62.300 -0.297 0.000 1.045 87 V CB 0.977 32.743 31.823 -0.095 0.000 0.974 87 V HN 0.936 nan 8.190 nan 0.000 0.480 88 T N 0.583 115.164 114.554 0.045 0.000 2.964 88 T HA 0.221 4.571 4.350 0.001 0.000 0.249 88 T C 0.425 175.198 174.700 0.121 0.000 1.000 88 T CA 0.122 62.297 62.100 0.125 0.000 0.992 88 T CB 0.136 69.161 68.868 0.262 0.000 1.087 88 T HN 0.624 nan 8.240 nan 0.000 0.489 89 H N 0.803 119.901 119.070 0.047 0.000 2.747 89 H HA 0.593 5.150 4.556 0.001 0.000 0.371 89 H C -1.280 174.087 175.328 0.064 0.000 1.161 89 H CA -1.126 54.958 56.048 0.060 0.000 1.167 89 H CB 1.534 31.345 29.762 0.081 0.000 1.732 89 H HN 0.126 nan 8.280 nan 0.000 0.544 90 D N 2.461 122.940 120.400 0.131 0.000 2.295 90 D HA 0.128 4.769 4.640 0.001 0.000 0.248 90 D C 0.480 176.824 176.300 0.074 0.000 1.154 90 D CA -0.127 53.926 54.000 0.088 0.000 0.857 90 D CB 0.714 41.539 40.800 0.042 0.000 1.117 90 D HN 0.716 nan 8.370 nan 0.000 0.468 91 I N 1.148 121.753 120.570 0.058 0.000 4.160 91 I HA 0.089 4.260 4.170 0.001 0.000 0.325 91 I C 1.643 177.757 176.117 -0.004 0.000 1.455 91 I CA -0.426 60.886 61.300 0.020 0.000 1.142 91 I CB 0.340 38.382 38.000 0.071 0.000 1.262 91 I HN 0.205 nan 8.210 nan 0.000 0.483 92 T N -0.148 114.418 114.554 0.020 0.000 2.869 92 T HA -0.245 4.106 4.350 0.001 0.000 0.270 92 T C 1.715 176.405 174.700 -0.018 0.000 1.082 92 T CA 1.882 64.007 62.100 0.041 0.000 1.123 92 T CB -0.476 68.422 68.868 0.050 0.000 0.856 92 T HN 0.704 nan 8.240 nan 0.000 0.499 93 K N -0.790 119.533 120.400 -0.129 0.000 2.555 93 K HA -0.074 4.246 4.320 0.001 0.000 0.193 93 K C 0.915 177.394 176.600 -0.202 0.000 1.032 93 K CA 0.686 56.847 56.287 -0.210 0.000 1.004 93 K CB -0.197 32.100 32.500 -0.339 0.000 0.804 93 K HN 0.425 nan 8.250 nan 0.000 0.496 94 Y N 0.345 120.631 120.300 -0.023 0.000 2.609 94 Y HA 0.215 4.766 4.550 0.001 0.000 0.281 94 Y C 1.175 177.049 175.900 -0.042 0.000 1.132 94 Y CA -0.294 57.779 58.100 -0.045 0.000 1.264 94 Y CB 0.533 38.967 38.460 -0.043 0.000 1.325 94 Y HN 0.133 nan 8.280 nan 0.000 0.514 95 S N 0.375 116.169 115.700 0.158 0.000 2.599 95 S HA 0.405 4.875 4.470 0.001 0.000 0.287 95 S C 0.119 174.794 174.600 0.125 0.000 1.105 95 S CA -0.706 57.569 58.200 0.125 0.000 0.899 95 S CB 1.716 65.022 63.200 0.177 0.000 1.100 95 S HN 0.305 nan 8.310 nan 0.000 0.482 96 K N 1.521 121.973 120.400 0.085 0.000 2.374 96 K HA 0.419 4.739 4.320 0.001 0.000 0.202 96 K C 0.544 177.166 176.600 0.036 0.000 1.040 96 K CA -0.062 56.261 56.287 0.060 0.000 1.085 96 K CB 0.185 32.700 32.500 0.024 0.000 0.873 96 K HN 0.613 nan 8.250 nan 0.000 0.539 97 A N 2.383 125.221 122.820 0.029 0.000 2.566 97 A HA -0.012 4.309 4.320 0.001 0.000 0.245 97 A C 0.802 178.299 177.584 -0.144 0.000 1.056 97 A CA 0.090 52.047 52.037 -0.134 0.000 0.757 97 A CB 0.173 18.975 19.000 -0.331 0.000 0.979 97 A HN 0.388 nan 8.150 nan 0.000 0.508 98 K N 1.913 122.221 120.400 -0.153 0.000 2.360 98 K HA -0.108 4.212 4.320 0.001 0.000 0.201 98 K C 1.547 178.068 176.600 -0.132 0.000 1.046 98 K CA 1.338 57.566 56.287 -0.098 0.000 0.940 98 K CB -0.148 32.304 32.500 -0.080 0.000 0.748 98 K HN 0.570 nan 8.250 nan 0.000 0.465 99 V N -0.009 119.705 119.914 -0.334 0.000 2.809 99 V HA -0.124 3.996 4.120 0.001 0.000 0.256 99 V C 0.690 176.633 176.094 -0.252 0.000 1.080 99 V CA 1.392 63.478 62.300 -0.357 0.000 1.102 99 V CB -0.204 31.239 31.823 -0.634 0.000 0.705 99 V HN 0.211 nan 8.190 nan 0.000 0.475 100 F N -0.475 119.505 119.950 0.049 0.000 2.695 100 F HA 0.321 4.848 4.527 0.001 0.000 0.303 100 F C 1.859 177.695 175.800 0.061 0.000 1.091 100 F CA -0.633 57.418 58.000 0.084 0.000 1.300 100 F CB -0.523 38.524 39.000 0.078 0.000 1.071 100 F HN 0.117 nan 8.300 nan 0.000 0.578 101 E N 1.097 121.400 120.200 0.171 0.000 2.241 101 E HA -0.284 4.067 4.350 0.001 0.000 0.244 101 E C 0.118 176.861 176.600 0.239 0.000 1.070 101 E CA 2.525 59.034 56.400 0.182 0.000 0.998 101 E CB -0.512 29.315 29.700 0.211 0.000 0.879 101 E HN 0.667 nan 8.360 nan 0.000 0.501 102 H N -3.170 115.936 119.070 0.061 0.000 2.980 102 H HA 0.523 5.080 4.556 0.001 0.000 0.367 102 H C -0.534 174.814 175.328 0.035 0.000 1.206 102 H CA -1.038 55.035 56.048 0.042 0.000 1.126 102 H CB 0.651 30.423 29.762 0.017 0.000 1.838 102 H HN -0.046 nan 8.280 nan 0.000 0.552 103 I N 1.981 122.546 120.570 -0.009 0.000 2.752 103 I HA 0.128 4.298 4.170 0.001 0.000 0.289 103 I C 1.362 177.374 176.117 -0.175 0.000 1.197 103 I CA 2.072 63.326 61.300 -0.077 0.000 1.432 103 I CB 0.463 38.452 38.000 -0.019 0.000 1.359 103 I HN 1.118 nan 8.210 nan 0.000 0.571 104 G N 4.623 113.305 108.800 -0.197 0.000 2.213 104 G HA2 -0.251 3.709 3.960 0.001 0.000 0.236 104 G HA3 -0.251 3.709 3.960 0.001 0.000 0.236 104 G C 0.551 175.289 174.900 -0.270 0.000 0.991 104 G CA -0.430 44.560 45.100 -0.182 0.000 0.629 104 G HN 0.550 nan 8.290 nan 0.000 0.517 105 K N 1.690 121.810 120.400 -0.468 0.000 2.382 105 K HA 0.200 4.520 4.320 0.001 0.000 0.286 105 K C 0.169 176.649 176.600 -0.200 0.000 1.062 105 K CA 0.254 56.309 56.287 -0.387 0.000 1.000 105 K CB 0.101 32.325 32.500 -0.459 0.000 0.954 105 K HN 0.282 nan 8.250 nan 0.000 0.470 106 K N 2.550 122.870 120.400 -0.133 0.000 2.201 106 K HA 0.209 4.530 4.320 0.001 0.000 0.278 106 K C -0.544 176.065 176.600 0.015 0.000 1.027 106 K CA -0.290 55.946 56.287 -0.085 0.000 0.909 106 K CB 1.532 33.908 32.500 -0.207 0.000 1.062 106 K HN 0.432 nan 8.250 nan 0.000 0.465 107 T N 4.647 119.287 114.554 0.143 0.000 2.879 107 T HA 0.298 4.649 4.350 0.001 0.000 0.290 107 T C -2.628 172.217 174.700 0.241 0.000 0.993 107 T CA -1.679 60.538 62.100 0.195 0.000 0.975 107 T CB 1.724 70.768 68.868 0.292 0.000 0.981 107 T HN 0.383 nan 8.240 nan 0.000 0.439 108 P HA 0.329 nan 4.420 nan 0.000 0.268 108 P C -0.664 176.818 177.300 0.303 0.000 1.204 108 P CA -0.292 62.951 63.100 0.239 0.000 0.768 108 P CB 0.398 32.212 31.700 0.190 0.000 0.842 109 I N -0.641 120.051 120.570 0.203 0.000 3.145 109 I HA 0.920 5.090 4.170 0.001 0.000 0.313 109 I C -1.236 174.993 176.117 0.187 0.000 1.122 109 I CA -1.626 59.684 61.300 0.017 0.000 0.987 109 I CB 2.454 40.207 38.000 -0.412 0.000 1.236 109 I HN 0.292 nan 8.210 nan 0.000 0.453 110 A N 2.745 125.608 122.820 0.072 0.000 2.414 110 A HA 0.887 5.208 4.320 0.001 0.000 0.306 110 A C -1.171 176.351 177.584 -0.103 0.000 1.054 110 A CA -0.621 51.495 52.037 0.133 0.000 0.724 110 A CB 1.849 21.056 19.000 0.344 0.000 1.267 110 A HN 0.625 nan 8.150 nan 0.000 0.418 111 V N 1.287 121.021 119.914 -0.300 0.000 2.925 111 V HA 0.724 4.844 4.120 0.001 0.000 0.311 111 V C -0.237 175.456 176.094 -0.668 0.000 1.104 111 V CA -0.716 61.270 62.300 -0.522 0.000 0.954 111 V CB 2.102 33.483 31.823 -0.737 0.000 1.022 111 V HN 0.951 nan 8.190 nan 0.000 0.427 112 R N 2.344 122.347 120.500 -0.830 0.000 2.510 112 R HA 0.591 4.931 4.340 0.001 0.000 0.294 112 R C -1.949 173.839 176.300 -0.854 0.000 1.056 112 R CA -0.390 55.309 56.100 -0.669 0.000 0.918 112 R CB 1.327 31.503 30.300 -0.207 0.000 1.187 112 R HN 0.579 nan 8.270 nan 0.000 0.437 113 F N 1.584 121.249 119.950 -0.475 0.000 2.399 113 F HA 0.578 5.106 4.527 0.001 0.000 0.328 113 F C 0.711 176.325 175.800 -0.311 0.000 1.084 113 F CA -0.136 57.502 58.000 -0.603 0.000 1.053 113 F CB 1.949 40.156 39.000 -1.322 0.000 1.209 113 F HN 0.570 nan 8.300 nan 0.000 0.502 114 S N -1.404 114.354 115.700 0.096 0.000 2.636 114 S HA 0.654 5.125 4.470 0.001 0.000 0.266 114 S C -0.617 174.119 174.600 0.226 0.000 1.147 114 S CA -0.695 57.626 58.200 0.203 0.000 0.815 114 S CB 1.267 64.613 63.200 0.244 0.000 1.119 114 S HN 0.742 nan 8.310 nan 0.000 0.470 115 T N -1.581 113.054 114.554 0.135 0.000 2.906 115 T HA 0.780 5.130 4.350 0.001 0.000 0.283 115 T C 0.790 175.369 174.700 -0.202 0.000 1.098 115 T CA 0.100 62.222 62.100 0.036 0.000 0.960 115 T CB 0.185 69.079 68.868 0.043 0.000 1.776 115 T HN 0.795 nan 8.240 nan 0.000 0.594 116 V N -0.440 119.347 119.914 -0.211 0.000 3.449 116 V HA 0.411 4.531 4.120 0.001 0.000 0.208 116 V C 2.763 178.739 176.094 -0.198 0.000 1.269 116 V CA 0.447 62.538 62.300 -0.348 0.000 1.301 116 V CB -0.991 30.688 31.823 -0.239 0.000 1.306 116 V HN 0.962 nan 8.190 nan 0.000 0.531 117 A N 0.832 123.545 122.820 -0.179 0.000 1.970 117 A HA 0.291 4.611 4.320 0.001 0.000 0.216 117 A C 1.620 179.131 177.584 -0.123 0.000 1.170 117 A CA 1.069 52.996 52.037 -0.183 0.000 0.645 117 A CB -1.047 17.809 19.000 -0.240 0.000 0.816 117 A HN 0.656 nan 8.150 nan 0.000 0.447 118 G N 1.511 110.257 108.800 -0.089 0.000 2.305 118 G HA2 0.354 4.315 3.960 0.001 0.000 0.243 118 G HA3 0.354 4.315 3.960 0.001 0.000 0.243 118 G C 0.115 175.000 174.900 -0.025 0.000 1.288 118 G CA -0.283 44.785 45.100 -0.054 0.000 0.901 118 G HN 0.540 nan 8.290 nan 0.000 0.516 119 E N 2.207 122.394 120.200 -0.022 0.000 2.605 119 E HA 0.070 4.420 4.350 0.001 0.000 0.255 119 E C 1.472 178.091 176.600 0.031 0.000 1.369 119 E CA -0.345 56.059 56.400 0.006 0.000 1.017 119 E CB 0.029 29.731 29.700 0.004 0.000 1.086 119 E HN 0.315 nan 8.360 nan 0.000 0.605 120 S N 0.124 115.853 115.700 0.048 0.000 2.380 120 S HA -0.154 4.317 4.470 0.001 0.000 0.229 120 S C 1.595 176.227 174.600 0.053 0.000 1.043 120 S CA 1.708 59.948 58.200 0.067 0.000 1.038 120 S CB -0.508 62.737 63.200 0.076 0.000 0.872 120 S HN 0.724 nan 8.310 nan 0.000 0.456 121 G N 1.122 109.944 108.800 0.036 0.000 3.141 121 G HA2 0.223 4.183 3.960 0.001 0.000 0.218 121 G HA3 0.223 4.183 3.960 0.001 0.000 0.218 121 G C 0.422 175.333 174.900 0.019 0.000 1.170 121 G CA 0.200 45.315 45.100 0.026 0.000 0.769 121 G HN 0.565 nan 8.290 nan 0.000 0.546 122 S N -0.178 115.533 115.700 0.019 0.000 2.606 122 S HA 0.644 5.114 4.470 0.001 0.000 0.257 122 S C 0.404 175.018 174.600 0.023 0.000 1.327 122 S CA -0.085 58.121 58.200 0.011 0.000 0.984 122 S CB 1.489 64.690 63.200 0.001 0.000 0.941 122 S HN 0.577 nan 8.310 nan 0.000 0.576 123 A N 0.214 123.045 122.820 0.018 0.000 2.303 123 A HA 0.505 4.825 4.320 0.001 0.000 0.317 123 A C 0.507 178.120 177.584 0.048 0.000 1.149 123 A CA -0.735 51.320 52.037 0.030 0.000 0.822 123 A CB 0.196 19.204 19.000 0.015 0.000 1.131 123 A HN 0.806 nan 8.150 nan 0.000 0.493 124 D N 0.714 121.159 120.400 0.074 0.000 2.077 124 D HA -0.076 4.564 4.640 0.001 0.000 0.196 124 D C 1.437 177.787 176.300 0.083 0.000 0.986 124 D CA 2.314 56.374 54.000 0.101 0.000 0.829 124 D CB -0.570 40.306 40.800 0.127 0.000 0.983 124 D HN 0.686 nan 8.370 nan 0.000 0.453 125 T N 0.219 114.812 114.554 0.066 0.000 4.282 125 T HA 0.316 4.666 4.350 0.001 0.000 0.231 125 T C 0.047 174.750 174.700 0.004 0.000 1.004 125 T CA -0.428 61.685 62.100 0.021 0.000 1.146 125 T CB -0.892 67.937 68.868 -0.065 0.000 1.285 125 T HN -0.221 nan 8.240 nan 0.000 0.971 126 V N 1.704 121.630 119.914 0.021 0.000 2.962 126 V HA 0.539 4.659 4.120 0.001 0.000 0.313 126 V C 0.231 176.328 176.094 0.006 0.000 1.099 126 V CA -1.681 60.620 62.300 0.001 0.000 0.971 126 V CB 2.137 33.955 31.823 -0.008 0.000 1.028 126 V HN 0.729 nan 8.190 nan 0.000 0.430 127 R N 2.138 122.626 120.500 -0.020 0.000 2.399 127 R HA 0.444 4.785 4.340 0.001 0.000 0.324 127 R C -1.024 175.258 176.300 -0.031 0.000 1.030 127 R CA 0.760 56.840 56.100 -0.033 0.000 0.984 127 R CB -0.159 30.084 30.300 -0.095 0.000 0.961 127 R HN 0.838 nan 8.270 nan 0.000 0.433 128 D N 3.701 124.118 120.400 0.029 0.000 2.720 128 D HA 0.269 4.910 4.640 0.001 0.000 0.239 128 D C -2.858 173.523 176.300 0.135 0.000 1.218 128 D CA -1.271 52.764 54.000 0.059 0.000 0.748 128 D CB 1.835 42.645 40.800 0.018 0.000 1.387 128 D HN 0.257 nan 8.370 nan 0.000 0.438 129 P HA 0.428 nan 4.420 nan 0.000 0.272 129 P C -0.781 176.655 177.300 0.226 0.000 1.240 129 P CA -0.407 62.836 63.100 0.239 0.000 0.791 129 P CB 0.569 32.461 31.700 0.319 0.000 0.978 130 R N 0.163 120.831 120.500 0.281 0.000 2.514 130 R HA 0.641 4.982 4.340 0.001 0.000 0.301 130 R C 0.155 176.679 176.300 0.374 0.000 0.962 130 R CA -0.428 55.859 56.100 0.311 0.000 0.882 130 R CB 0.910 31.416 30.300 0.342 0.000 1.143 130 R HN 0.617 nan 8.270 nan 0.000 0.452 131 G N 1.811 110.844 108.800 0.390 0.000 2.390 131 G HA2 0.407 4.367 3.960 0.001 0.000 0.270 131 G HA3 0.407 4.367 3.960 0.001 0.000 0.270 131 G C -1.269 173.767 174.900 0.226 0.000 1.211 131 G CA 0.062 45.384 45.100 0.370 0.000 0.842 131 G HN 0.412 nan 8.290 nan 0.000 0.519 132 F N 2.506 122.444 119.950 -0.021 0.000 3.094 132 F HA 0.599 5.126 4.527 0.001 0.000 0.385 132 F C 0.017 175.627 175.800 -0.317 0.000 1.231 132 F CA -1.590 56.337 58.000 -0.121 0.000 1.207 132 F CB 0.881 39.948 39.000 0.111 0.000 1.703 132 F HN 0.681 nan 8.300 nan 0.000 0.610 133 A N 3.596 126.203 122.820 -0.356 0.000 2.312 133 A HA 0.875 5.196 4.320 0.001 0.000 0.326 133 A C -1.339 175.798 177.584 -0.745 0.000 1.172 133 A CA -0.561 51.018 52.037 -0.763 0.000 0.821 133 A CB 1.236 19.253 19.000 -1.638 0.000 1.166 133 A HN 0.407 nan 8.150 nan 0.000 0.493 134 V N 1.376 120.981 119.914 -0.513 0.000 2.588 134 V HA 0.531 4.652 4.120 0.001 0.000 0.304 134 V C -0.179 175.763 176.094 -0.252 0.000 1.042 134 V CA -0.841 61.208 62.300 -0.418 0.000 0.877 134 V CB 1.568 32.997 31.823 -0.656 0.000 0.996 134 V HN 0.908 nan 8.190 nan 0.000 0.425 135 K N 3.658 123.948 120.400 -0.183 0.000 2.339 135 K HA 0.599 4.920 4.320 0.001 0.000 0.264 135 K C -1.738 174.574 176.600 -0.480 0.000 0.986 135 K CA -0.506 55.623 56.287 -0.262 0.000 0.866 135 K CB 0.896 33.178 32.500 -0.362 0.000 1.103 135 K HN 0.521 nan 8.250 nan 0.000 0.441 136 F N 3.765 123.446 119.950 -0.448 0.000 2.405 136 F HA 0.258 4.785 4.527 0.001 0.000 0.355 136 F C -0.248 175.374 175.800 -0.296 0.000 1.121 136 F CA -0.612 57.225 58.000 -0.272 0.000 1.112 136 F CB 0.669 39.581 39.000 -0.147 0.000 1.126 136 F HN 0.411 nan 8.300 nan 0.000 0.481 137 Y N 1.661 121.987 120.300 0.044 0.000 2.724 137 Y HA 0.228 4.779 4.550 0.001 0.000 0.332 137 Y C 1.064 176.893 175.900 -0.119 0.000 1.276 137 Y CA -0.820 57.210 58.100 -0.117 0.000 1.597 137 Y CB -0.326 37.943 38.460 -0.318 0.000 1.584 137 Y HN 0.580 nan 8.280 nan 0.000 0.478 138 T N -2.988 111.587 114.554 0.035 0.000 2.824 138 T HA 0.179 4.530 4.350 0.001 0.000 0.277 138 T C 1.077 175.745 174.700 -0.054 0.000 0.975 138 T CA -0.622 61.475 62.100 -0.006 0.000 0.966 138 T CB 1.156 70.002 68.868 -0.037 0.000 1.054 138 T HN 0.447 nan 8.240 nan 0.000 0.533 139 E N 0.101 120.268 120.200 -0.056 0.000 2.150 139 E HA -0.008 4.342 4.350 0.001 0.000 0.193 139 E C 0.911 177.474 176.600 -0.062 0.000 0.985 139 E CA 0.945 57.309 56.400 -0.059 0.000 0.814 139 E CB -0.116 29.557 29.700 -0.044 0.000 0.752 139 E HN 0.613 nan 8.360 nan 0.000 0.466 140 D N 0.207 120.564 120.400 -0.072 0.000 2.519 140 D HA 0.263 4.904 4.640 0.001 0.000 0.238 140 D C 0.247 176.503 176.300 -0.074 0.000 1.192 140 D CA 0.703 54.658 54.000 -0.076 0.000 0.835 140 D CB -0.012 40.730 40.800 -0.097 0.000 0.975 140 D HN 0.210 nan 8.370 nan 0.000 0.490 141 G N 0.442 109.203 108.800 -0.064 0.000 2.655 141 G HA2 -0.220 3.740 3.960 0.001 0.000 0.680 141 G HA3 -0.220 3.740 3.960 0.001 0.000 0.680 141 G C -0.430 174.442 174.900 -0.047 0.000 1.302 141 G CA -1.092 43.975 45.100 -0.055 0.000 0.872 141 G HN 0.155 nan 8.290 nan 0.000 0.540 142 N N -0.652 118.017 118.700 -0.051 0.000 2.525 142 N HA 0.538 5.279 4.740 0.001 0.000 0.271 142 N C -0.632 174.898 175.510 0.032 0.000 1.194 142 N CA 0.003 53.009 53.050 -0.073 0.000 0.964 142 N CB 1.009 39.398 38.487 -0.162 0.000 1.126 142 N HN 0.707 nan 8.380 nan 0.000 0.452 143 W N 2.256 123.451 121.300 -0.174 0.000 2.554 143 W HA 0.367 5.027 4.660 0.001 0.000 0.324 143 W C -1.503 174.968 176.519 -0.081 0.000 1.018 143 W CA -0.941 56.290 57.345 -0.190 0.000 1.243 143 W CB 0.623 29.865 29.460 -0.363 0.000 1.345 143 W HN 0.335 nan 8.180 nan 0.000 0.441 144 D N 5.684 126.008 120.400 -0.127 0.000 2.373 144 D HA 0.189 4.830 4.640 0.001 0.000 0.227 144 D C -0.833 175.224 176.300 -0.405 0.000 1.091 144 D CA -0.282 53.590 54.000 -0.213 0.000 0.840 144 D CB 1.553 42.349 40.800 -0.007 0.000 1.060 144 D HN 0.328 nan 8.370 nan 0.000 0.502 145 L N 4.550 125.411 121.223 -0.603 0.000 2.353 145 L HA 0.275 4.615 4.340 0.001 0.000 0.269 145 L C -1.101 175.598 176.870 -0.285 0.000 1.085 145 L CA -0.753 53.771 54.840 -0.526 0.000 0.938 145 L CB 0.695 42.256 42.059 -0.830 0.000 1.312 145 L HN 0.061 nan 8.230 nan 0.000 0.429 146 V N 4.264 124.067 119.914 -0.185 0.000 2.389 146 V HA 0.778 4.899 4.120 0.001 0.000 0.264 146 V C 0.925 177.003 176.094 -0.026 0.000 1.049 146 V CA 0.018 62.205 62.300 -0.187 0.000 0.932 146 V CB 0.123 31.808 31.823 -0.230 0.000 1.011 146 V HN 0.809 nan 8.190 nan 0.000 0.475 147 G N 3.580 112.383 108.800 0.005 0.000 2.680 147 G HA2 0.590 4.551 3.960 0.001 0.000 0.290 147 G HA3 0.590 4.551 3.960 0.001 0.000 0.290 147 G C -1.012 173.967 174.900 0.132 0.000 1.355 147 G CA -0.773 44.378 45.100 0.085 0.000 0.903 147 G HN 0.488 nan 8.290 nan 0.000 0.474 148 N N -0.485 118.302 118.700 0.145 0.000 2.604 148 N HA 0.208 4.949 4.740 0.001 0.000 0.297 148 N C 0.684 176.347 175.510 0.254 0.000 1.266 148 N CA -0.688 52.503 53.050 0.234 0.000 0.961 148 N CB 1.024 39.648 38.487 0.228 0.000 1.166 148 N HN 0.597 nan 8.380 nan 0.000 0.601 149 N N -1.438 117.442 118.700 0.301 0.000 2.322 149 N HA -0.027 4.713 4.740 0.001 0.000 0.194 149 N C -0.220 175.491 175.510 0.335 0.000 1.126 149 N CA 0.018 53.285 53.050 0.361 0.000 0.845 149 N CB 0.077 38.797 38.487 0.389 0.000 0.976 149 N HN 0.392 nan 8.380 nan 0.000 0.475 150 T N 0.208 114.792 114.554 0.050 0.000 2.876 150 T HA 0.391 4.741 4.350 0.001 0.000 0.289 150 T C -2.394 171.951 174.700 -0.591 0.000 1.014 150 T CA -1.933 59.843 62.100 -0.539 0.000 0.986 150 T CB 2.245 70.624 68.868 -0.815 0.000 1.021 150 T HN -0.176 nan 8.240 nan 0.000 0.458 151 P HA 0.192 nan 4.420 nan 0.000 0.241 151 P C 0.250 177.212 177.300 -0.563 0.000 1.191 151 P CA 0.266 62.861 63.100 -0.841 0.000 0.771 151 P CB -0.214 30.915 31.700 -0.952 0.000 0.929 152 I N -5.402 114.828 120.570 -0.567 0.000 3.580 152 I HA 0.701 4.871 4.170 0.001 0.000 0.296 152 I C -0.640 175.315 176.117 -0.270 0.000 1.146 152 I CA -1.488 59.537 61.300 -0.458 0.000 1.051 152 I CB 1.013 38.636 38.000 -0.629 0.000 1.364 152 I HN -0.334 nan 8.210 nan 0.000 0.482 153 F N -0.896 118.792 119.950 -0.437 0.000 2.711 153 F HA 0.513 5.040 4.527 0.001 0.000 0.313 153 F C -0.091 175.511 175.800 -0.329 0.000 1.141 153 F CA -0.993 56.795 58.000 -0.352 0.000 0.941 153 F CB 1.604 40.527 39.000 -0.129 0.000 1.349 153 F HN 0.414 nan 8.300 nan 0.000 0.464 154 F N 1.941 121.486 119.950 -0.674 0.000 2.102 154 F HA -0.017 4.511 4.527 0.001 0.000 0.298 154 F C 0.940 176.639 175.800 -0.168 0.000 1.105 154 F CA 1.385 59.115 58.000 -0.451 0.000 1.239 154 F CB -0.453 38.094 39.000 -0.754 0.000 0.991 154 F HN 0.111 nan 8.300 nan 0.000 0.474 155 I N -1.301 119.402 120.570 0.221 0.000 3.023 155 I HA 0.467 4.638 4.170 0.001 0.000 0.312 155 I C 0.598 176.873 176.117 0.263 0.000 1.056 155 I CA -1.066 60.380 61.300 0.244 0.000 1.033 155 I CB 1.989 40.165 38.000 0.293 0.000 1.233 155 I HN -0.056 nan 8.210 nan 0.000 0.462 156 R N -0.040 120.568 120.500 0.180 0.000 2.535 156 R HA 0.398 4.738 4.340 0.001 0.000 0.323 156 R C -0.792 175.588 176.300 0.134 0.000 0.979 156 R CA -0.302 55.881 56.100 0.138 0.000 1.120 156 R CB 0.414 30.772 30.300 0.097 0.000 1.306 156 R HN 0.651 nan 8.270 nan 0.000 0.540 157 D N 1.533 122.029 120.400 0.160 0.000 2.788 157 D HA 0.193 4.834 4.640 0.001 0.000 0.247 157 D C -1.941 174.463 176.300 0.172 0.000 1.236 157 D CA -2.061 52.023 54.000 0.140 0.000 0.898 157 D CB 2.601 43.477 40.800 0.125 0.000 1.401 157 D HN -0.201 nan 8.370 nan 0.000 0.549 158 P HA -0.139 nan 4.420 nan 0.000 0.217 158 P C 1.682 179.092 177.300 0.182 0.000 1.148 158 P CA 0.484 63.670 63.100 0.143 0.000 0.828 158 P CB 0.590 32.325 31.700 0.059 0.000 0.783 159 I N -1.389 119.264 120.570 0.139 0.000 2.850 159 I HA -0.152 4.018 4.170 0.001 0.000 0.266 159 I C 1.930 178.144 176.117 0.161 0.000 1.257 159 I CA 1.047 62.420 61.300 0.123 0.000 1.465 159 I CB -0.305 37.745 38.000 0.084 0.000 1.091 159 I HN -0.187 nan 8.210 nan 0.000 0.467 160 L N -1.608 119.750 121.223 0.225 0.000 2.513 160 L HA 0.051 4.392 4.340 0.001 0.000 0.222 160 L C 1.889 178.932 176.870 0.288 0.000 1.096 160 L CA 0.102 55.109 54.840 0.279 0.000 0.857 160 L CB -0.451 41.816 42.059 0.348 0.000 1.026 160 L HN 0.166 nan 8.230 nan 0.000 0.469 161 F N 2.307 122.357 119.950 0.168 0.000 2.043 161 F HA -0.166 4.362 4.527 0.001 0.000 0.297 161 F C -0.501 175.327 175.800 0.047 0.000 1.121 161 F CA 1.886 59.997 58.000 0.184 0.000 1.199 161 F CB -1.334 37.757 39.000 0.151 0.000 0.968 161 F HN 0.057 nan 8.300 nan 0.000 0.478 162 P HA -0.183 nan 4.420 nan 0.000 0.216 162 P C 1.902 178.908 177.300 -0.489 0.000 1.154 162 P CA 2.485 65.426 63.100 -0.266 0.000 0.865 162 P CB -0.128 31.478 31.700 -0.157 0.000 0.789 163 S N -1.407 114.136 115.700 -0.262 0.000 2.345 163 S HA -0.147 4.323 4.470 0.001 0.000 0.220 163 S C 1.599 175.957 174.600 -0.403 0.000 1.031 163 S CA 0.902 58.975 58.200 -0.213 0.000 0.996 163 S CB -1.245 61.960 63.200 0.009 0.000 0.882 163 S HN 0.076 nan 8.310 nan 0.000 0.445 164 F N 3.314 122.810 119.950 -0.757 0.000 2.032 164 F HA -0.221 4.306 4.527 0.001 0.000 0.297 164 F C 1.901 177.219 175.800 -0.804 0.000 1.125 164 F CA 1.329 58.655 58.000 -1.124 0.000 1.202 164 F CB -0.790 37.737 39.000 -0.787 0.000 0.958 164 F HN 0.088 nan 8.300 nan 0.000 0.491 165 I N 0.186 120.162 120.570 -0.990 0.000 2.248 165 I HA -0.339 3.832 4.170 0.001 0.000 0.248 165 I C 2.597 178.387 176.117 -0.544 0.000 1.107 165 I CA 1.757 62.507 61.300 -0.917 0.000 1.373 165 I CB -1.868 35.660 38.000 -0.788 0.000 1.055 165 I HN 0.398 nan 8.210 nan 0.000 0.418 166 H N 0.517 119.281 119.070 -0.510 0.000 2.319 166 H HA -0.152 4.404 4.556 0.001 0.000 0.299 166 H C 2.521 177.621 175.328 -0.380 0.000 1.092 166 H CA 1.671 57.508 56.048 -0.351 0.000 1.302 166 H CB 0.297 29.913 29.762 -0.243 0.000 1.373 166 H HN 0.397 nan 8.280 nan 0.000 0.497 167 S N 0.336 115.824 115.700 -0.353 0.000 2.399 167 S HA -0.149 4.321 4.470 0.001 0.000 0.231 167 S C 1.923 176.221 174.600 -0.503 0.000 1.022 167 S CA 0.847 58.806 58.200 -0.401 0.000 0.983 167 S CB 0.015 62.929 63.200 -0.477 0.000 0.803 167 S HN 0.357 nan 8.310 nan 0.000 0.480 168 Q N 1.043 120.434 119.800 -0.682 0.000 2.311 168 Q HA 0.182 4.523 4.340 0.001 0.000 0.203 168 Q C 0.952 176.696 176.000 -0.426 0.000 0.954 168 Q CA 0.786 56.189 55.803 -0.666 0.000 0.885 168 Q CB -0.013 28.187 28.738 -0.897 0.000 0.963 168 Q HN 0.643 nan 8.270 nan 0.000 0.471 169 K N 0.821 121.008 120.400 -0.354 0.000 2.868 169 K HA 0.286 4.607 4.320 0.001 0.000 0.304 169 K C 0.556 177.021 176.600 -0.226 0.000 1.007 169 K CA -0.550 55.582 56.287 -0.258 0.000 1.123 169 K CB 0.307 32.679 32.500 -0.212 0.000 1.408 169 K HN 0.014 nan 8.250 nan 0.000 0.522 170 R N 1.535 121.907 120.500 -0.213 0.000 2.560 170 R HA 0.129 4.470 4.340 0.001 0.000 0.270 170 R C 0.563 176.778 176.300 -0.142 0.000 1.074 170 R CA -0.648 55.330 56.100 -0.204 0.000 1.140 170 R CB 0.104 30.201 30.300 -0.339 0.000 1.073 170 R HN 0.523 nan 8.270 nan 0.000 0.527 171 N N 2.279 120.920 118.700 -0.098 0.000 2.492 171 N HA -0.006 4.735 4.740 0.001 0.000 0.260 171 N C -1.499 173.991 175.510 -0.033 0.000 1.215 171 N CA -1.216 51.796 53.050 -0.064 0.000 0.923 171 N CB 0.978 39.445 38.487 -0.034 0.000 1.092 171 N HN 0.361 nan 8.380 nan 0.000 0.448 172 P HA -0.152 nan 4.420 nan 0.000 0.220 172 P C 0.836 178.125 177.300 -0.017 0.000 1.148 172 P CA 1.434 64.504 63.100 -0.050 0.000 0.803 172 P CB 0.409 32.063 31.700 -0.076 0.000 0.782 173 Q N 0.317 120.113 119.800 -0.007 0.000 2.263 173 Q HA -0.040 4.301 4.340 0.001 0.000 0.196 173 Q C 2.147 178.159 176.000 0.020 0.000 0.965 173 Q CA 1.695 57.498 55.803 0.000 0.000 0.851 173 Q CB -0.644 28.093 28.738 -0.002 0.000 0.948 173 Q HN 0.163 nan 8.270 nan 0.000 0.516 174 T N -2.957 111.615 114.554 0.029 0.000 2.985 174 T HA -0.071 4.279 4.350 0.001 0.000 0.266 174 T C 0.450 175.218 174.700 0.113 0.000 1.076 174 T CA 1.115 63.243 62.100 0.046 0.000 1.135 174 T CB -0.273 68.610 68.868 0.025 0.000 0.890 174 T HN 0.667 nan 8.240 nan 0.000 0.480 175 H N 0.050 119.095 119.070 -0.041 0.000 3.109 175 H HA -0.104 4.452 4.556 0.001 0.000 0.245 175 H C -0.842 174.461 175.328 -0.042 0.000 1.187 175 H CA 0.471 56.491 56.048 -0.047 0.000 1.136 175 H CB -2.297 27.443 29.762 -0.038 0.000 1.243 175 H HN 0.581 nan 8.280 nan 0.000 0.328 176 L N 0.217 121.398 121.223 -0.070 0.000 2.342 176 L HA 0.461 4.801 4.340 0.001 0.000 0.271 176 L C 0.662 177.473 176.870 -0.098 0.000 1.008 176 L CA -1.449 53.333 54.840 -0.096 0.000 0.818 176 L CB 1.371 43.409 42.059 -0.034 0.000 1.296 176 L HN -0.120 nan 8.230 nan 0.000 0.427 177 K N 1.201 121.540 120.400 -0.101 0.000 2.524 177 K HA 0.010 4.330 4.320 0.001 0.000 0.279 177 K C -0.518 176.058 176.600 -0.039 0.000 0.993 177 K CA 0.545 56.781 56.287 -0.085 0.000 1.030 177 K CB 0.021 32.483 32.500 -0.063 0.000 0.891 177 K HN 0.388 nan 8.250 nan 0.000 0.488 178 D N 4.186 124.559 120.400 -0.046 0.000 2.446 178 D HA 0.209 4.850 4.640 0.001 0.000 0.251 178 D C -1.924 174.383 176.300 0.011 0.000 1.137 178 D CA -2.344 51.650 54.000 -0.010 0.000 0.890 178 D CB 1.204 41.989 40.800 -0.025 0.000 1.071 178 D HN 0.179 nan 8.370 nan 0.000 0.528 179 P HA -0.130 nan 4.420 nan 0.000 0.220 179 P C 0.730 178.122 177.300 0.152 0.000 1.144 179 P CA 0.722 63.909 63.100 0.145 0.000 0.800 179 P CB 0.718 32.526 31.700 0.180 0.000 0.772 180 D N -0.842 119.610 120.400 0.086 0.000 2.103 180 D HA -0.060 4.581 4.640 0.001 0.000 0.199 180 D C 2.131 178.469 176.300 0.063 0.000 0.978 180 D CA 1.128 55.175 54.000 0.079 0.000 0.829 180 D CB -0.539 40.303 40.800 0.071 0.000 0.981 180 D HN 0.126 nan 8.370 nan 0.000 0.464 181 M N -0.379 119.227 119.600 0.010 0.000 2.099 181 M HA -0.130 4.350 4.480 0.001 0.000 0.262 181 M C 2.307 178.541 176.300 -0.111 0.000 1.067 181 M CA 0.846 56.126 55.300 -0.034 0.000 1.124 181 M CB -0.339 32.209 32.600 -0.087 0.000 1.353 181 M HN -0.109 nan 8.290 nan 0.000 0.410 182 V N -0.569 119.204 119.914 -0.234 0.000 2.252 182 V HA -0.281 3.840 4.120 0.001 0.000 0.249 182 V C 1.836 177.600 176.094 -0.550 0.000 1.056 182 V CA 2.201 64.166 62.300 -0.559 0.000 1.022 182 V CB -0.788 30.659 31.823 -0.627 0.000 0.641 182 V HN 0.572 nan 8.190 nan 0.000 0.445 183 W N -0.357 120.919 121.300 -0.040 0.000 2.576 183 W HA -0.005 4.655 4.660 0.001 0.000 0.270 183 W C 2.340 178.911 176.519 0.087 0.000 1.255 183 W CA 0.766 58.177 57.345 0.111 0.000 1.314 183 W CB -0.294 29.181 29.460 0.025 0.000 1.101 183 W HN 0.257 nan 8.180 nan 0.000 0.595 184 D N 0.178 120.701 120.400 0.205 0.000 2.117 184 D HA -0.255 4.386 4.640 0.001 0.000 0.197 184 D C 1.830 178.235 176.300 0.174 0.000 0.987 184 D CA 1.334 55.422 54.000 0.146 0.000 0.829 184 D CB -0.471 40.407 40.800 0.131 0.000 0.961 184 D HN 0.147 nan 8.370 nan 0.000 0.460 185 F N -0.258 119.710 119.950 0.030 0.000 2.084 185 F HA -0.105 4.423 4.527 0.001 0.000 0.296 185 F C 2.043 177.926 175.800 0.139 0.000 1.111 185 F CA 1.304 59.327 58.000 0.038 0.000 1.224 185 F CB -0.424 38.549 39.000 -0.045 0.000 0.991 185 F HN -0.033 nan 8.300 nan 0.000 0.471 186 W N 1.056 122.470 121.300 0.190 0.000 2.321 186 W HA -0.207 4.454 4.660 0.001 0.000 0.306 186 W C 3.109 179.611 176.519 -0.029 0.000 1.217 186 W CA 1.989 59.367 57.345 0.054 0.000 1.257 186 W CB -1.612 27.841 29.460 -0.012 0.000 1.145 186 W HN 0.297 nan 8.180 nan 0.000 0.509 187 S N -0.624 115.243 115.700 0.278 0.000 2.481 187 S HA -0.072 4.398 4.470 0.001 0.000 0.231 187 S C 1.725 176.331 174.600 0.009 0.000 0.996 187 S CA 0.875 59.149 58.200 0.123 0.000 0.942 187 S CB -0.459 62.821 63.200 0.133 0.000 0.768 187 S HN 0.257 nan 8.310 nan 0.000 0.520 188 L N 0.124 121.318 121.223 -0.048 0.000 2.554 188 L HA 0.331 4.671 4.340 0.001 0.000 0.225 188 L C 0.605 177.357 176.870 -0.196 0.000 1.104 188 L CA -0.015 54.757 54.840 -0.114 0.000 0.866 188 L CB 0.110 42.093 42.059 -0.126 0.000 1.047 188 L HN 0.125 nan 8.230 nan 0.000 0.468 189 R N 0.482 120.831 120.500 -0.251 0.000 2.651 189 R HA 0.239 4.579 4.340 0.001 0.000 0.282 189 R C -2.039 174.190 176.300 -0.119 0.000 1.565 189 R CA -1.781 54.179 56.100 -0.233 0.000 1.661 189 R CB 0.100 30.140 30.300 -0.433 0.000 1.189 189 R HN -0.083 nan 8.270 nan 0.000 0.621 190 P HA -0.232 nan 4.420 nan 0.000 0.223 190 P C 0.978 178.224 177.300 -0.090 0.000 1.140 190 P CA 1.210 64.243 63.100 -0.111 0.000 0.783 190 P CB 0.335 31.979 31.700 -0.093 0.000 0.759 191 E N 0.744 120.910 120.200 -0.056 0.000 2.204 191 E HA -0.124 4.226 4.350 0.001 0.000 0.194 191 E C 1.758 178.339 176.600 -0.032 0.000 0.989 191 E CA 1.552 57.935 56.400 -0.028 0.000 0.824 191 E CB -0.859 28.842 29.700 0.001 0.000 0.756 191 E HN 0.336 nan 8.360 nan 0.000 0.477 192 S N 1.202 116.883 115.700 -0.032 0.000 2.447 192 S HA -0.081 4.389 4.470 0.001 0.000 0.233 192 S C 2.154 176.674 174.600 -0.133 0.000 1.006 192 S CA 0.425 58.612 58.200 -0.021 0.000 0.957 192 S CB -0.694 62.572 63.200 0.109 0.000 0.773 192 S HN 0.252 nan 8.310 nan 0.000 0.507 193 L N 0.978 122.109 121.223 -0.154 0.000 2.011 193 L HA -0.311 4.029 4.340 0.001 0.000 0.225 193 L C 2.756 179.601 176.870 -0.041 0.000 1.084 193 L CA 2.479 57.226 54.840 -0.156 0.000 0.791 193 L CB -1.004 40.960 42.059 -0.157 0.000 0.898 193 L HN 0.507 nan 8.230 nan 0.000 0.440 194 H N -1.034 117.952 119.070 -0.140 0.000 2.255 194 H HA -0.330 4.226 4.556 0.001 0.000 0.290 194 H C 2.403 177.567 175.328 -0.273 0.000 1.087 194 H CA 2.062 57.999 56.048 -0.185 0.000 1.213 194 H CB 0.115 29.752 29.762 -0.208 0.000 1.349 194 H HN 0.236 nan 8.280 nan 0.000 0.487 195 Q N 0.389 120.048 119.800 -0.235 0.000 2.096 195 Q HA -0.120 4.221 4.340 0.001 0.000 0.204 195 Q C 2.393 178.200 176.000 -0.321 0.000 0.982 195 Q CA 1.807 57.288 55.803 -0.538 0.000 0.850 195 Q CB -0.535 27.485 28.738 -1.195 0.000 0.901 195 Q HN 0.399 nan 8.270 nan 0.000 0.422 196 V N 0.260 120.060 119.914 -0.189 0.000 2.252 196 V HA -0.339 3.781 4.120 0.001 0.000 0.249 196 V C 2.245 178.526 176.094 0.312 0.000 1.056 196 V CA 2.169 64.490 62.300 0.036 0.000 1.022 196 V CB -0.989 30.700 31.823 -0.224 0.000 0.641 196 V HN 0.458 nan 8.190 nan 0.000 0.445 197 S N -0.211 115.660 115.700 0.285 0.000 2.387 197 S HA -0.264 4.206 4.470 0.001 0.000 0.230 197 S C 1.788 176.609 174.600 0.369 0.000 1.035 197 S CA 2.104 60.564 58.200 0.433 0.000 1.014 197 S CB -0.587 62.863 63.200 0.417 0.000 0.836 197 S HN 0.566 nan 8.310 nan 0.000 0.466 198 F N 2.050 121.986 119.950 -0.023 0.000 2.128 198 F HA 0.065 4.592 4.527 0.001 0.000 0.295 198 F C 1.940 177.788 175.800 0.079 0.000 1.100 198 F CA 0.649 58.626 58.000 -0.039 0.000 1.260 198 F CB -0.521 38.328 39.000 -0.251 0.000 1.009 198 F HN 0.142 nan 8.300 nan 0.000 0.476 199 L N -0.348 121.094 121.223 0.365 0.000 2.042 199 L HA -0.161 4.179 4.340 0.001 0.000 0.210 199 L C 1.605 178.502 176.870 0.045 0.000 1.076 199 L CA 1.949 56.916 54.840 0.211 0.000 0.749 199 L CB -1.277 40.868 42.059 0.144 0.000 0.893 199 L HN 0.127 nan 8.230 nan 0.000 0.432 200 F N -0.627 119.468 119.950 0.242 0.000 2.773 200 F HA 0.156 4.683 4.527 0.001 0.000 0.304 200 F C 1.723 177.620 175.800 0.161 0.000 1.129 200 F CA 0.282 58.414 58.000 0.220 0.000 1.378 200 F CB -0.393 38.768 39.000 0.268 0.000 1.095 200 F HN 0.193 nan 8.300 nan 0.000 0.565 201 S N -0.743 115.100 115.700 0.237 0.000 2.646 201 S HA 0.086 4.556 4.470 0.001 0.000 0.273 201 S C 1.247 175.878 174.600 0.053 0.000 1.168 201 S CA -0.530 57.745 58.200 0.125 0.000 1.013 201 S CB 0.664 63.896 63.200 0.052 0.000 1.098 201 S HN 0.074 nan 8.310 nan 0.000 0.544 202 D N 0.386 120.787 120.400 0.002 0.000 2.219 202 D HA 0.004 4.645 4.640 0.001 0.000 0.205 202 D C 1.865 178.167 176.300 0.003 0.000 0.970 202 D CA 0.840 54.842 54.000 0.004 0.000 0.851 202 D CB -0.200 40.592 40.800 -0.013 0.000 0.943 202 D HN 0.445 nan 8.370 nan 0.000 0.488 203 R N 0.451 120.918 120.500 -0.054 0.000 2.339 203 R HA 0.050 4.390 4.340 0.001 0.000 0.199 203 R C 2.017 178.389 176.300 0.119 0.000 1.018 203 R CA 0.481 56.587 56.100 0.010 0.000 1.036 203 R CB -0.397 29.830 30.300 -0.122 0.000 0.899 203 R HN 0.138 nan 8.270 nan 0.000 0.473 204 G N 1.359 110.209 108.800 0.083 0.000 2.448 204 G HA2 -0.135 3.825 3.960 0.001 0.000 0.219 204 G HA3 -0.135 3.825 3.960 0.001 0.000 0.219 204 G C 0.886 175.849 174.900 0.105 0.000 1.127 204 G CA 0.373 45.541 45.100 0.113 0.000 0.766 204 G HN 0.237 nan 8.290 nan 0.000 0.552 205 I N 2.104 122.727 120.570 0.089 0.000 2.623 205 I HA 0.239 4.410 4.170 0.001 0.000 0.275 205 I C -2.484 173.688 176.117 0.091 0.000 1.108 205 I CA -2.071 59.276 61.300 0.079 0.000 1.120 205 I CB 2.216 40.240 38.000 0.041 0.000 1.249 205 I HN -0.119 nan 8.210 nan 0.000 0.500 206 P HA -0.032 nan 4.420 nan 0.000 0.268 206 P C -0.370 177.012 177.300 0.136 0.000 1.205 206 P CA 0.003 63.193 63.100 0.151 0.000 0.771 206 P CB 1.091 32.913 31.700 0.204 0.000 0.858 207 D N 2.089 122.577 120.400 0.147 0.000 2.608 207 D HA 0.331 4.971 4.640 0.001 0.000 0.224 207 D C 0.802 177.267 176.300 0.275 0.000 1.123 207 D CA 0.565 54.678 54.000 0.188 0.000 1.030 207 D CB -1.145 39.717 40.800 0.102 0.000 1.093 207 D HN 0.664 nan 8.370 nan 0.000 0.497 208 G N 2.228 111.140 108.800 0.186 0.000 2.592 208 G HA2 -0.198 3.762 3.960 0.001 0.000 0.684 208 G HA3 -0.198 3.762 3.960 0.001 0.000 0.684 208 G C 0.454 175.275 174.900 -0.132 0.000 1.291 208 G CA -0.669 44.403 45.100 -0.047 0.000 0.891 208 G HN 0.409 nan 8.290 nan 0.000 0.544 209 H N 0.318 119.303 119.070 -0.142 0.000 2.525 209 H HA 0.090 4.647 4.556 0.001 0.000 0.275 209 H C 2.626 177.831 175.328 -0.206 0.000 0.984 209 H CA 1.203 57.022 56.048 -0.382 0.000 1.264 209 H CB 0.301 29.439 29.762 -1.040 0.000 1.432 209 H HN 0.504 nan 8.280 nan 0.000 0.549 210 R N 0.268 120.741 120.500 -0.044 0.000 2.299 210 R HA 0.022 4.362 4.340 0.001 0.000 0.197 210 R C 0.271 176.337 176.300 -0.390 0.000 0.971 210 R CA 0.355 56.377 56.100 -0.129 0.000 1.030 210 R CB 0.269 30.362 30.300 -0.344 0.000 0.932 210 R HN 0.317 nan 8.270 nan 0.000 0.477 211 H N 0.483 119.598 119.070 0.075 0.000 2.469 211 H HA 0.235 4.792 4.556 0.001 0.000 0.286 211 H C 0.144 175.563 175.328 0.153 0.000 1.106 211 H CA 0.012 56.096 56.048 0.059 0.000 1.055 211 H CB 0.213 30.000 29.762 0.043 0.000 1.618 211 H HN 0.191 nan 8.280 nan 0.000 0.559 212 M N -1.107 118.701 119.600 0.346 0.000 2.619 212 M HA 0.486 4.966 4.480 0.001 0.000 0.297 212 M C -1.221 175.403 176.300 0.540 0.000 1.229 212 M CA -1.002 54.539 55.300 0.403 0.000 0.860 212 M CB 2.419 35.260 32.600 0.401 0.000 1.741 212 M HN -0.275 nan 8.290 nan 0.000 0.462 213 N N 0.245 119.186 118.700 0.403 0.000 2.447 213 N HA 0.775 5.516 4.740 0.001 0.000 0.271 213 N C -0.656 174.821 175.510 -0.054 0.000 1.226 213 N CA -0.172 53.013 53.050 0.225 0.000 0.980 213 N CB 1.716 40.207 38.487 0.006 0.000 1.206 213 N HN 0.903 nan 8.380 nan 0.000 0.558 214 G N -0.345 108.024 108.800 -0.717 0.000 2.591 214 G HA2 0.654 4.615 3.960 0.001 0.000 0.306 214 G HA3 0.654 4.615 3.960 0.001 0.000 0.306 214 G C -1.811 171.905 174.900 -1.974 0.000 1.334 214 G CA -0.317 44.004 45.100 -1.298 0.000 0.981 214 G HN 0.394 nan 8.290 nan 0.000 0.491 215 Y N -0.252 119.536 120.300 -0.853 0.000 2.553 215 Y HA 0.525 5.075 4.550 0.001 0.000 0.347 215 Y C 1.231 176.950 175.900 -0.303 0.000 1.019 215 Y CA -0.474 57.265 58.100 -0.601 0.000 1.032 215 Y CB 2.496 40.731 38.460 -0.376 0.000 1.284 215 Y HN 0.611 nan 8.280 nan 0.000 0.466 216 G N -0.266 108.574 108.800 0.066 0.000 2.511 216 G HA2 0.067 4.028 3.960 0.001 0.000 0.217 216 G HA3 0.067 4.028 3.960 0.001 0.000 0.217 216 G C 0.998 175.998 174.900 0.166 0.000 1.133 216 G CA 0.950 46.256 45.100 0.343 0.000 0.792 216 G HN 0.709 nan 8.290 nan 0.000 0.539 217 S N -1.195 114.458 115.700 -0.078 0.000 1.552 217 S HA -0.220 4.251 4.470 0.001 0.000 0.237 217 S C 0.916 175.248 174.600 -0.447 0.000 0.756 217 S CA 1.179 59.198 58.200 -0.302 0.000 1.349 217 S CB -1.306 61.686 63.200 -0.348 0.000 1.675 217 S HN 0.696 nan 8.310 nan 0.000 0.517 218 H N 1.120 119.975 119.070 -0.358 0.000 2.671 218 H HA 0.271 4.827 4.556 0.001 0.000 0.372 218 H C 0.324 175.171 175.328 -0.802 0.000 1.227 218 H CA 0.804 56.493 56.048 -0.598 0.000 1.426 218 H CB 0.239 29.541 29.762 -0.766 0.000 1.480 218 H HN 0.284 nan 8.280 nan 0.000 0.611 219 T N 3.343 117.565 114.554 -0.553 0.000 2.727 219 T HA 0.247 4.598 4.350 0.001 0.000 0.298 219 T C -0.033 174.409 174.700 -0.430 0.000 0.942 219 T CA -0.180 61.612 62.100 -0.513 0.000 0.997 219 T CB -0.491 68.213 68.868 -0.274 0.000 0.917 219 T HN 0.204 nan 8.240 nan 0.000 0.487 220 F N 1.974 121.880 119.950 -0.073 0.000 2.457 220 F HA 0.572 5.100 4.527 0.001 0.000 0.330 220 F C 0.674 176.575 175.800 0.168 0.000 1.069 220 F CA -1.164 56.860 58.000 0.040 0.000 1.009 220 F CB 1.387 40.393 39.000 0.009 0.000 1.276 220 F HN 0.214 nan 8.300 nan 0.000 0.492 221 K N 1.862 122.517 120.400 0.424 0.000 2.221 221 K HA 0.603 4.924 4.320 0.001 0.000 0.258 221 K C -1.681 175.003 176.600 0.139 0.000 0.944 221 K CA -0.470 56.007 56.287 0.317 0.000 0.823 221 K CB 1.107 33.802 32.500 0.326 0.000 1.113 221 K HN 0.606 nan 8.250 nan 0.000 0.431 222 L N 4.157 125.392 121.223 0.019 0.000 2.334 222 L HA 0.561 4.902 4.340 0.001 0.000 0.276 222 L C -1.009 175.807 176.870 -0.089 0.000 1.014 222 L CA -1.269 53.562 54.840 -0.015 0.000 0.815 222 L CB 2.070 44.115 42.059 -0.022 0.000 1.268 222 L HN 0.439 nan 8.230 nan 0.000 0.428 223 V N 2.448 122.331 119.914 -0.052 0.000 2.577 223 V HA 0.315 4.436 4.120 0.001 0.000 0.303 223 V C -0.200 175.883 176.094 -0.019 0.000 1.042 223 V CA -0.981 61.270 62.300 -0.081 0.000 0.872 223 V CB 1.802 33.589 31.823 -0.061 0.000 0.998 223 V HN 0.869 nan 8.190 nan 0.000 0.423 224 N N 4.253 122.942 118.700 -0.020 0.000 2.405 224 N HA 0.400 5.140 4.740 0.001 0.000 0.269 224 N C 1.188 176.701 175.510 0.005 0.000 1.249 224 N CA 0.009 53.065 53.050 0.009 0.000 0.974 224 N CB 1.265 39.756 38.487 0.007 0.000 1.204 224 N HN 0.556 nan 8.380 nan 0.000 0.565 225 A N -0.084 122.742 122.820 0.009 0.000 2.024 225 A HA -0.170 4.150 4.320 0.001 0.000 0.220 225 A C 0.754 178.343 177.584 0.009 0.000 1.164 225 A CA 1.385 53.427 52.037 0.009 0.000 0.643 225 A CB -1.076 17.928 19.000 0.007 0.000 0.806 225 A HN 0.829 nan 8.150 nan 0.000 0.451 226 N N -0.409 118.293 118.700 0.003 0.000 2.455 226 N HA 0.395 5.135 4.740 0.001 0.000 0.258 226 N C 0.800 176.319 175.510 0.014 0.000 1.158 226 N CA 0.552 53.606 53.050 0.006 0.000 0.893 226 N CB 0.339 38.825 38.487 -0.002 0.000 1.173 226 N HN 0.448 nan 8.380 nan 0.000 0.503 227 G N 0.518 109.334 108.800 0.027 0.000 2.244 227 G HA2 -0.343 3.618 3.960 0.001 0.000 0.274 227 G HA3 -0.343 3.618 3.960 0.001 0.000 0.274 227 G C -0.330 174.584 174.900 0.023 0.000 1.002 227 G CA 0.174 45.312 45.100 0.065 0.000 0.740 227 G HN 0.483 nan 8.290 nan 0.000 0.516 228 E N 0.268 120.437 120.200 -0.052 0.000 2.194 228 E HA 0.549 4.900 4.350 0.001 0.000 0.284 228 E C 0.347 176.783 176.600 -0.273 0.000 1.035 228 E CA 0.241 56.559 56.400 -0.136 0.000 0.836 228 E CB 1.416 31.060 29.700 -0.095 0.000 1.070 228 E HN 0.528 nan 8.360 nan 0.000 0.401 229 A N 2.874 125.386 122.820 -0.514 0.000 2.337 229 A HA 0.638 4.958 4.320 0.001 0.000 0.329 229 A C -0.225 176.818 177.584 -0.902 0.000 1.146 229 A CA -0.693 50.930 52.037 -0.690 0.000 0.800 229 A CB 1.102 19.532 19.000 -0.949 0.000 1.220 229 A HN 0.430 nan 8.150 nan 0.000 0.472 230 V N -0.728 118.829 119.914 -0.595 0.000 3.049 230 V HA 0.757 4.878 4.120 0.001 0.000 0.309 230 V C -1.142 174.769 176.094 -0.305 0.000 1.148 230 V CA -1.066 60.918 62.300 -0.526 0.000 0.990 230 V CB 0.975 32.577 31.823 -0.369 0.000 1.039 230 V HN 0.751 nan 8.190 nan 0.000 0.430 231 Y N 1.494 121.836 120.300 0.069 0.000 2.392 231 Y HA 0.864 5.414 4.550 0.001 0.000 0.323 231 Y C 0.824 176.791 175.900 0.112 0.000 1.291 231 Y CA -0.112 58.095 58.100 0.178 0.000 1.345 231 Y CB 1.473 40.144 38.460 0.353 0.000 1.320 231 Y HN 1.326 nan 8.280 nan 0.000 0.518 232 C N -1.155 118.301 119.300 0.260 0.000 3.216 232 C HA 0.706 5.167 4.460 0.001 0.000 0.346 232 C C -1.804 172.992 174.990 -0.324 0.000 1.384 232 C CA -1.537 57.497 59.018 0.026 0.000 1.208 232 C CB 1.717 29.375 27.740 -0.137 0.000 1.483 232 C HN 0.749 nan 8.230 nan 0.000 0.453 233 K N 0.430 120.610 120.400 -0.368 0.000 2.464 233 K HA 0.659 4.979 4.320 0.001 0.000 0.253 233 K C -1.821 174.524 176.600 -0.426 0.000 0.933 233 K CA -0.143 55.847 56.287 -0.495 0.000 0.801 233 K CB 2.052 34.228 32.500 -0.538 0.000 1.271 233 K HN 0.640 nan 8.250 nan 0.000 0.430 234 F N 2.224 122.064 119.950 -0.183 0.000 2.404 234 F HA 0.358 4.885 4.527 0.001 0.000 0.339 234 F C 0.715 176.190 175.800 -0.542 0.000 1.105 234 F CA -0.229 57.644 58.000 -0.212 0.000 1.087 234 F CB 0.948 39.973 39.000 0.041 0.000 1.143 234 F HN 0.254 nan 8.300 nan 0.000 0.491 235 H N 3.276 122.316 119.070 -0.049 0.000 2.856 235 H HA 0.300 4.856 4.556 0.001 0.000 0.355 235 H C -1.640 173.616 175.328 -0.120 0.000 1.079 235 H CA -0.786 55.147 56.048 -0.193 0.000 1.240 235 H CB 1.872 31.649 29.762 0.025 0.000 1.701 235 H HN 0.547 nan 8.280 nan 0.000 0.527 236 Y N 0.834 121.032 120.300 -0.169 0.000 2.426 236 Y HA 0.318 4.868 4.550 0.001 0.000 0.325 236 Y C -0.175 175.872 175.900 0.245 0.000 0.989 236 Y CA -1.424 56.702 58.100 0.044 0.000 1.284 236 Y CB 0.538 38.962 38.460 -0.060 0.000 1.104 236 Y HN 0.204 nan 8.280 nan 0.000 0.481 237 K N 1.095 121.760 120.400 0.443 0.000 2.237 237 K HA 0.250 4.570 4.320 0.001 0.000 0.270 237 K C 0.238 177.018 176.600 0.300 0.000 1.015 237 K CA -0.435 56.050 56.287 0.330 0.000 0.949 237 K CB 1.523 34.174 32.500 0.252 0.000 0.976 237 K HN 0.738 nan 8.250 nan 0.000 0.472 238 T N 0.685 115.264 114.554 0.042 0.000 2.814 238 T HA 0.062 4.412 4.350 0.001 0.000 0.297 238 T C 0.188 174.713 174.700 -0.291 0.000 0.956 238 T CA -0.513 61.255 62.100 -0.554 0.000 1.123 238 T CB 0.204 68.811 68.868 -0.435 0.000 0.902 238 T HN 0.311 nan 8.240 nan 0.000 0.528 239 D N 3.702 123.888 120.400 -0.358 0.000 2.349 239 D HA 0.062 4.702 4.640 0.001 0.000 0.224 239 D C 1.318 177.533 176.300 -0.142 0.000 1.029 239 D CA 0.550 54.465 54.000 -0.141 0.000 0.879 239 D CB 0.340 41.096 40.800 -0.073 0.000 0.906 239 D HN 0.607 nan 8.370 nan 0.000 0.528 240 Q N -0.187 119.471 119.800 -0.237 0.000 2.282 240 Q HA 0.378 4.718 4.340 0.001 0.000 0.206 240 Q C 0.629 176.688 176.000 0.099 0.000 0.878 240 Q CA 0.085 55.818 55.803 -0.117 0.000 0.944 240 Q CB 1.092 29.611 28.738 -0.364 0.000 1.100 240 Q HN 0.170 nan 8.270 nan 0.000 0.509 241 G N 0.752 109.580 108.800 0.048 0.000 2.755 241 G HA2 -0.215 3.745 3.960 0.001 0.000 0.686 241 G HA3 -0.215 3.745 3.960 0.001 0.000 0.686 241 G C -0.686 174.321 174.900 0.178 0.000 1.427 241 G CA -0.647 44.513 45.100 0.100 0.000 0.873 241 G HN 0.176 nan 8.290 nan 0.000 0.580 242 I N 0.209 120.852 120.570 0.121 0.000 2.371 242 I HA 0.595 4.765 4.170 0.001 0.000 0.290 242 I C 0.591 176.750 176.117 0.070 0.000 1.028 242 I CA 0.044 61.427 61.300 0.139 0.000 1.345 242 I CB 1.291 39.368 38.000 0.128 0.000 1.407 242 I HN 0.489 nan 8.210 nan 0.000 0.501 243 K N 5.310 125.752 120.400 0.070 0.000 2.507 243 K HA 0.513 4.833 4.320 0.001 0.000 0.251 243 K C -1.289 175.328 176.600 0.029 0.000 0.943 243 K CA -0.901 55.361 56.287 -0.043 0.000 0.794 243 K CB 1.897 34.211 32.500 -0.311 0.000 1.188 243 K HN 0.536 nan 8.250 nan 0.000 0.428 244 N N 2.798 121.508 118.700 0.016 0.000 2.272 244 N HA 0.445 5.186 4.740 0.001 0.000 0.305 244 N C -0.671 174.843 175.510 0.008 0.000 1.103 244 N CA -0.696 52.375 53.050 0.036 0.000 0.791 244 N CB 1.593 40.105 38.487 0.041 0.000 1.356 244 N HN 0.286 nan 8.380 nan 0.000 0.486 245 L N 0.602 121.830 121.223 0.008 0.000 2.399 245 L HA 0.341 4.681 4.340 0.001 0.000 0.266 245 L C 1.330 178.190 176.870 -0.016 0.000 1.114 245 L CA -0.515 54.311 54.840 -0.024 0.000 0.804 245 L CB 0.761 42.785 42.059 -0.059 0.000 1.146 245 L HN 0.613 nan 8.230 nan 0.000 0.451 246 S N 0.823 116.509 115.700 -0.024 0.000 2.614 246 S HA 0.184 4.655 4.470 0.001 0.000 0.265 246 S C 1.123 175.717 174.600 -0.011 0.000 1.303 246 S CA -0.792 57.401 58.200 -0.012 0.000 1.000 246 S CB 1.314 64.506 63.200 -0.014 0.000 0.935 246 S HN 0.338 nan 8.310 nan 0.000 0.551 247 V N 1.975 121.892 119.914 0.005 0.000 2.332 247 V HA -0.140 3.980 4.120 0.001 0.000 0.248 247 V C 2.627 178.717 176.094 -0.007 0.000 1.055 247 V CA 2.377 64.682 62.300 0.009 0.000 1.038 247 V CB -1.416 30.425 31.823 0.030 0.000 0.651 247 V HN 0.891 nan 8.190 nan 0.000 0.450 248 E N 0.170 120.365 120.200 -0.009 0.000 2.051 248 E HA -0.193 4.158 4.350 0.001 0.000 0.192 248 E C 2.043 178.622 176.600 -0.034 0.000 0.991 248 E CA 1.511 57.901 56.400 -0.016 0.000 0.799 248 E CB -0.302 29.391 29.700 -0.012 0.000 0.748 248 E HN 0.568 nan 8.360 nan 0.000 0.449 249 D N 0.025 120.398 120.400 -0.045 0.000 2.084 249 D HA -0.137 4.504 4.640 0.001 0.000 0.194 249 D C 1.898 178.136 176.300 -0.104 0.000 0.990 249 D CA 1.533 55.488 54.000 -0.076 0.000 0.826 249 D CB -0.397 40.354 40.800 -0.083 0.000 0.971 249 D HN 0.197 nan 8.370 nan 0.000 0.453 250 A N 1.108 123.875 122.820 -0.089 0.000 1.933 250 A HA -0.083 4.238 4.320 0.001 0.000 0.218 250 A C 2.320 179.860 177.584 -0.073 0.000 1.175 250 A CA 2.317 54.298 52.037 -0.095 0.000 0.628 250 A CB -0.701 18.267 19.000 -0.053 0.000 0.814 250 A HN 0.243 nan 8.150 nan 0.000 0.444 251 A N 0.004 122.794 122.820 -0.050 0.000 1.902 251 A HA -0.191 4.129 4.320 0.001 0.000 0.217 251 A C 2.273 179.832 177.584 -0.043 0.000 1.181 251 A CA 1.873 53.888 52.037 -0.037 0.000 0.623 251 A CB -0.491 18.494 19.000 -0.025 0.000 0.818 251 A HN 0.639 nan 8.150 nan 0.000 0.443 252 R N -0.308 120.160 120.500 -0.053 0.000 2.062 252 R HA 0.032 4.372 4.340 0.001 0.000 0.229 252 R C 1.893 178.155 176.300 -0.064 0.000 1.128 252 R CA 1.422 57.492 56.100 -0.051 0.000 0.960 252 R CB -0.459 29.811 30.300 -0.051 0.000 0.855 252 R HN 0.451 nan 8.270 nan 0.000 0.432 253 L N 1.119 122.278 121.223 -0.107 0.000 2.191 253 L HA -0.111 4.229 4.340 0.001 0.000 0.212 253 L C 2.685 179.510 176.870 -0.075 0.000 1.103 253 L CA 1.280 56.039 54.840 -0.135 0.000 0.769 253 L CB -0.421 41.449 42.059 -0.315 0.000 0.908 253 L HN 0.341 nan 8.230 nan 0.000 0.438 254 S N 0.272 115.934 115.700 -0.063 0.000 2.440 254 S HA -0.253 4.217 4.470 0.001 0.000 0.240 254 S C 1.783 176.374 174.600 -0.016 0.000 1.014 254 S CA 2.026 60.207 58.200 -0.031 0.000 0.980 254 S CB 0.036 63.218 63.200 -0.030 0.000 0.775 254 S HN 0.713 nan 8.310 nan 0.000 0.499 255 Q N -0.768 119.020 119.800 -0.020 0.000 2.422 255 Q HA 0.373 4.713 4.340 0.001 0.000 0.255 255 Q C 1.836 177.832 176.000 -0.006 0.000 0.864 255 Q CA 0.161 55.958 55.803 -0.011 0.000 0.968 255 Q CB -0.502 28.229 28.738 -0.012 0.000 1.130 255 Q HN 0.403 nan 8.270 nan 0.000 0.556 256 E N 0.822 121.015 120.200 -0.012 0.000 2.051 256 E HA -0.110 4.241 4.350 0.001 0.000 0.192 256 E C -0.132 176.476 176.600 0.013 0.000 0.991 256 E CA 1.339 57.736 56.400 -0.004 0.000 0.799 256 E CB 0.220 29.912 29.700 -0.013 0.000 0.748 256 E HN 0.253 nan 8.360 nan 0.000 0.449 257 D N -1.455 118.960 120.400 0.026 0.000 2.364 257 D HA 0.135 4.775 4.640 0.001 0.000 0.251 257 D C -2.279 174.068 176.300 0.078 0.000 1.282 257 D CA -1.912 52.125 54.000 0.062 0.000 0.927 257 D CB 1.259 42.131 40.800 0.120 0.000 1.267 257 D HN -0.214 nan 8.370 nan 0.000 0.531 258 P HA 0.003 nan 4.420 nan 0.000 0.222 258 P C 0.159 177.501 177.300 0.071 0.000 1.147 258 P CA 0.765 63.894 63.100 0.049 0.000 0.790 258 P CB 0.398 32.113 31.700 0.025 0.000 0.780 259 D N -2.364 118.075 120.400 0.065 0.000 2.427 259 D HA 0.022 4.662 4.640 0.001 0.000 0.224 259 D C 1.266 177.608 176.300 0.069 0.000 1.157 259 D CA -0.404 53.627 54.000 0.051 0.000 0.828 259 D CB -0.711 40.087 40.800 -0.004 0.000 0.974 259 D HN 0.200 nan 8.370 nan 0.000 0.498 260 Y N 2.088 122.381 120.300 -0.011 0.000 2.030 260 Y HA -0.334 4.217 4.550 0.001 0.000 0.272 260 Y C 2.389 178.273 175.900 -0.027 0.000 1.185 260 Y CA 2.413 60.503 58.100 -0.017 0.000 1.120 260 Y CB -0.327 38.118 38.460 -0.025 0.000 0.955 260 Y HN 0.105 nan 8.280 nan 0.000 0.495 261 G N 0.273 109.010 108.800 -0.104 0.000 2.476 261 G HA2 -0.302 3.658 3.960 0.001 0.000 0.218 261 G HA3 -0.302 3.658 3.960 0.001 0.000 0.218 261 G C 1.632 176.471 174.900 -0.102 0.000 1.164 261 G CA 1.575 46.503 45.100 -0.287 0.000 0.768 261 G HN 0.544 nan 8.290 nan 0.000 0.560 262 I N 0.023 120.618 120.570 0.042 0.000 2.113 262 I HA -0.172 3.998 4.170 0.001 0.000 0.238 262 I C 2.829 178.987 176.117 0.069 0.000 1.070 262 I CA 1.558 62.924 61.300 0.110 0.000 1.332 262 I CB -0.330 37.705 38.000 0.058 0.000 1.044 262 I HN 0.109 nan 8.210 nan 0.000 0.402 263 R N 0.997 121.484 120.500 -0.021 0.000 2.094 263 R HA -0.292 4.048 4.340 0.001 0.000 0.239 263 R C 2.040 178.329 176.300 -0.018 0.000 1.137 263 R CA 2.655 58.738 56.100 -0.028 0.000 0.943 263 R CB -0.543 29.719 30.300 -0.062 0.000 0.850 263 R HN 0.420 nan 8.270 nan 0.000 0.433 264 D N -0.189 120.097 120.400 -0.190 0.000 2.116 264 D HA -0.231 4.410 4.640 0.001 0.000 0.193 264 D C 1.996 178.260 176.300 -0.059 0.000 0.998 264 D CA 1.561 55.427 54.000 -0.223 0.000 0.836 264 D CB -0.085 40.396 40.800 -0.531 0.000 0.951 264 D HN 0.254 nan 8.370 nan 0.000 0.449 265 L N -0.690 120.531 121.223 -0.004 0.000 2.005 265 L HA -0.015 4.325 4.340 0.001 0.000 0.207 265 L C 2.047 179.005 176.870 0.147 0.000 1.072 265 L CA 1.617 56.506 54.840 0.081 0.000 0.744 265 L CB -1.051 41.101 42.059 0.155 0.000 0.895 265 L HN 0.172 nan 8.230 nan 0.000 0.433 266 F N 0.861 120.842 119.950 0.053 0.000 2.063 266 F HA -0.334 4.193 4.527 0.001 0.000 0.298 266 F C 2.408 178.249 175.800 0.068 0.000 1.109 266 F CA 2.287 60.332 58.000 0.076 0.000 1.212 266 F CB -0.518 38.521 39.000 0.065 0.000 0.973 266 F HN 0.279 nan 8.300 nan 0.000 0.480 267 N N 0.645 119.550 118.700 0.343 0.000 2.069 267 N HA -0.196 4.545 4.740 0.001 0.000 0.191 267 N C 2.032 177.593 175.510 0.084 0.000 1.031 267 N CA 1.463 54.643 53.050 0.218 0.000 0.852 267 N CB -0.978 37.597 38.487 0.146 0.000 1.018 267 N HN 0.425 nan 8.380 nan 0.000 0.423 268 A N 1.886 124.736 122.820 0.050 0.000 1.869 268 A HA -0.170 4.151 4.320 0.001 0.000 0.218 268 A C 2.385 179.951 177.584 -0.030 0.000 1.203 268 A CA 1.418 53.456 52.037 0.000 0.000 0.638 268 A CB -0.979 18.024 19.000 0.005 0.000 0.831 268 A HN 0.243 nan 8.150 nan 0.000 0.450 269 I N -0.321 120.262 120.570 0.022 0.000 2.208 269 I HA -0.315 3.856 4.170 0.001 0.000 0.245 269 I C 2.908 179.051 176.117 0.042 0.000 1.097 269 I CA 1.174 62.533 61.300 0.099 0.000 1.363 269 I CB -0.376 37.678 38.000 0.089 0.000 1.051 269 I HN 0.388 nan 8.210 nan 0.000 0.413 270 A N 0.217 123.015 122.820 -0.037 0.000 2.070 270 A HA -0.171 4.149 4.320 0.001 0.000 0.220 270 A C 1.912 179.508 177.584 0.021 0.000 1.159 270 A CA 2.018 54.058 52.037 0.006 0.000 0.656 270 A CB -0.904 18.146 19.000 0.083 0.000 0.800 270 A HN 0.542 nan 8.150 nan 0.000 0.453 271 T N -4.381 110.151 114.554 -0.037 0.000 3.269 271 T HA 0.455 4.805 4.350 0.001 0.000 0.269 271 T C 0.993 175.572 174.700 -0.202 0.000 0.993 271 T CA 0.600 62.660 62.100 -0.068 0.000 0.909 271 T CB -0.242 68.606 68.868 -0.032 0.000 1.115 271 T HN 1.541 nan 8.240 nan 0.000 0.543 272 G N 1.664 110.230 108.800 -0.390 0.000 2.321 272 G HA2 -0.305 3.655 3.960 0.001 0.000 0.287 272 G HA3 -0.305 3.655 3.960 0.001 0.000 0.287 272 G C 0.276 174.683 174.900 -0.822 0.000 1.018 272 G CA 0.388 44.973 45.100 -0.860 0.000 0.855 272 G HN 0.606 nan 8.290 nan 0.000 0.507 273 K N 0.061 120.093 120.400 -0.614 0.000 2.981 273 K HA 0.410 4.731 4.320 0.001 0.000 0.213 273 K C 0.244 176.723 176.600 -0.201 0.000 1.154 273 K CA -0.864 55.239 56.287 -0.305 0.000 1.111 273 K CB -0.165 32.247 32.500 -0.146 0.000 0.975 273 K HN 0.337 nan 8.250 nan 0.000 0.462 274 Y N 0.897 121.216 120.300 0.031 0.000 2.846 274 Y HA -0.028 4.523 4.550 0.001 0.000 0.352 274 Y C -1.798 174.127 175.900 0.041 0.000 1.298 274 Y CA -2.085 56.043 58.100 0.047 0.000 1.634 274 Y CB -0.891 37.605 38.460 0.060 0.000 1.214 274 Y HN 0.240 nan 8.280 nan 0.000 0.529 275 P HA 0.133 nan 4.420 nan 0.000 0.269 275 P C -0.321 177.077 177.300 0.163 0.000 1.215 275 P CA -0.177 62.977 63.100 0.090 0.000 0.780 275 P CB 1.011 32.828 31.700 0.195 0.000 0.898 276 S N 1.178 116.841 115.700 -0.061 0.000 2.536 276 S HA 0.647 5.117 4.470 0.001 0.000 0.287 276 S C -1.798 172.791 174.600 -0.017 0.000 1.101 276 S CA -0.533 57.724 58.200 0.095 0.000 0.950 276 S CB 0.689 63.926 63.200 0.063 0.000 1.056 276 S HN 0.333 nan 8.310 nan 0.000 0.481 277 W N 2.054 123.458 121.300 0.173 0.000 2.883 277 W HA 0.343 5.004 4.660 0.001 0.000 0.335 277 W C -0.676 175.988 176.519 0.241 0.000 1.083 277 W CA -0.601 56.885 57.345 0.234 0.000 1.233 277 W CB 2.113 31.755 29.460 0.303 0.000 1.412 277 W HN 0.445 nan 8.180 nan 0.000 0.490 278 T N 2.982 117.806 114.554 0.450 0.000 2.837 278 T HA 0.339 4.690 4.350 0.001 0.000 0.285 278 T C -0.830 174.059 174.700 0.314 0.000 0.984 278 T CA -0.203 62.078 62.100 0.301 0.000 1.049 278 T CB 1.139 70.136 68.868 0.214 0.000 0.947 278 T HN 0.142 nan 8.240 nan 0.000 0.472 279 F N 3.430 123.390 119.950 0.016 0.000 2.410 279 F HA 0.544 5.072 4.527 0.001 0.000 0.349 279 F C -0.937 174.781 175.800 -0.137 0.000 1.117 279 F CA -0.471 57.602 58.000 0.122 0.000 1.104 279 F CB 0.526 39.699 39.000 0.289 0.000 1.122 279 F HN 0.521 nan 8.300 nan 0.000 0.483 280 Y N 5.147 125.503 120.300 0.094 0.000 2.605 280 Y HA 0.681 5.231 4.550 0.001 0.000 0.343 280 Y C -0.528 175.471 175.900 0.166 0.000 1.036 280 Y CA -1.431 56.764 58.100 0.158 0.000 1.065 280 Y CB 1.700 40.232 38.460 0.120 0.000 1.288 280 Y HN 0.405 nan 8.280 nan 0.000 0.481 281 I N -0.875 119.923 120.570 0.380 0.000 2.686 281 I HA 0.610 4.780 4.170 0.001 0.000 0.295 281 I C -1.268 174.991 176.117 0.236 0.000 1.114 281 I CA -1.139 60.336 61.300 0.291 0.000 1.038 281 I CB 2.344 40.470 38.000 0.211 0.000 1.238 281 I HN 0.474 nan 8.210 nan 0.000 0.420 282 Q N 3.436 123.372 119.800 0.227 0.000 2.347 282 Q HA 0.622 4.963 4.340 0.001 0.000 0.262 282 Q C -1.270 174.872 176.000 0.237 0.000 0.980 282 Q CA -0.752 55.206 55.803 0.258 0.000 0.867 282 Q CB 2.217 31.194 28.738 0.398 0.000 1.242 282 Q HN 0.663 nan 8.270 nan 0.000 0.453 283 V N 4.280 124.261 119.914 0.112 0.000 2.539 283 V HA 0.503 4.624 4.120 0.001 0.000 0.292 283 V C -0.131 175.927 176.094 -0.060 0.000 1.045 283 V CA -0.549 61.729 62.300 -0.037 0.000 0.945 283 V CB 1.588 33.209 31.823 -0.337 0.000 0.993 283 V HN 0.809 nan 8.190 nan 0.000 0.464 284 M N 4.679 124.204 119.600 -0.125 0.000 2.183 284 M HA 0.402 4.882 4.480 0.001 0.000 0.277 284 M C -0.009 176.238 176.300 -0.088 0.000 0.995 284 M CA -0.345 54.772 55.300 -0.306 0.000 0.969 284 M CB 1.955 33.983 32.600 -0.953 0.000 1.659 284 M HN 0.913 nan 8.290 nan 0.000 0.462 285 T N 1.163 115.680 114.554 -0.062 0.000 2.766 285 T HA 0.227 4.577 4.350 0.001 0.000 0.295 285 T C 0.877 175.662 174.700 0.143 0.000 1.024 285 T CA -0.261 61.810 62.100 -0.048 0.000 1.018 285 T CB 0.413 69.263 68.868 -0.030 0.000 1.002 285 T HN 0.538 nan 8.240 nan 0.000 0.532 286 F N 1.248 121.165 119.950 -0.056 0.000 2.171 286 F HA -0.046 4.481 4.527 0.001 0.000 0.300 286 F C 2.472 178.296 175.800 0.040 0.000 1.090 286 F CA 0.621 58.631 58.000 0.017 0.000 1.293 286 F CB -1.437 37.551 39.000 -0.019 0.000 1.013 286 F HN 0.614 nan 8.300 nan 0.000 0.486 287 N N 0.701 119.527 118.700 0.209 0.000 2.028 287 N HA -0.210 4.530 4.740 0.001 0.000 0.194 287 N C 1.845 177.410 175.510 0.092 0.000 1.050 287 N CA 1.656 54.779 53.050 0.121 0.000 0.848 287 N CB -0.744 37.793 38.487 0.083 0.000 1.038 287 N HN 0.471 nan 8.380 nan 0.000 0.423 288 Q N 0.919 120.766 119.800 0.078 0.000 2.297 288 Q HA 0.001 4.342 4.340 0.001 0.000 0.208 288 Q C 1.970 177.979 176.000 0.015 0.000 0.981 288 Q CA 1.294 57.139 55.803 0.070 0.000 0.876 288 Q CB -0.318 28.481 28.738 0.102 0.000 0.921 288 Q HN 0.304 nan 8.270 nan 0.000 0.446 289 A N 1.501 124.325 122.820 0.007 0.000 1.940 289 A HA -0.242 4.078 4.320 0.001 0.000 0.219 289 A C 1.819 179.391 177.584 -0.020 0.000 1.176 289 A CA 1.751 53.752 52.037 -0.061 0.000 0.631 289 A CB -0.295 18.795 19.000 0.151 0.000 0.814 289 A HN 0.434 nan 8.150 nan 0.000 0.446 290 E N -1.030 119.194 120.200 0.040 0.000 2.042 290 E HA -0.085 4.265 4.350 0.001 0.000 0.189 290 E C 2.307 178.935 176.600 0.046 0.000 0.974 290 E CA 1.488 57.910 56.400 0.037 0.000 0.806 290 E CB -0.325 29.395 29.700 0.033 0.000 0.769 290 E HN 0.741 nan 8.360 nan 0.000 0.451 291 T N -0.524 114.061 114.554 0.052 0.000 2.897 291 T HA -0.207 4.144 4.350 0.001 0.000 0.271 291 T C 0.651 175.377 174.700 0.043 0.000 1.084 291 T CA 0.094 62.215 62.100 0.034 0.000 1.123 291 T CB -0.570 68.322 68.868 0.039 0.000 0.865 291 T HN 0.022 nan 8.240 nan 0.000 0.496 292 F N 4.752 124.649 119.950 -0.088 0.000 2.593 292 F HA 0.185 4.713 4.527 0.001 0.000 0.393 292 F C -1.052 174.657 175.800 -0.152 0.000 1.037 292 F CA -2.526 55.411 58.000 -0.105 0.000 1.195 292 F CB 0.797 39.701 39.000 -0.160 0.000 1.034 292 F HN 0.027 nan 8.300 nan 0.000 0.552 293 P HA -0.176 nan 4.420 nan 0.000 0.221 293 P C -0.130 176.570 177.300 -1.000 0.000 1.145 293 P CA 1.558 64.141 63.100 -0.862 0.000 0.795 293 P CB -0.028 31.015 31.700 -1.095 0.000 0.775 294 F N -1.069 118.592 119.950 -0.481 0.000 2.790 294 F HA 0.412 4.940 4.527 0.001 0.000 0.386 294 F C 0.938 176.871 175.800 0.222 0.000 1.206 294 F CA -1.467 56.477 58.000 -0.093 0.000 1.109 294 F CB -0.483 38.488 39.000 -0.049 0.000 1.469 294 F HN -0.367 nan 8.300 nan 0.000 0.513 295 N N 2.669 121.625 118.700 0.427 0.000 2.415 295 N HA 0.261 5.001 4.740 0.001 0.000 0.246 295 N C -1.990 173.596 175.510 0.127 0.000 1.078 295 N CA -2.449 50.731 53.050 0.216 0.000 0.942 295 N CB 0.738 39.326 38.487 0.168 0.000 1.140 295 N HN 0.053 nan 8.380 nan 0.000 0.501 296 P HA -0.139 nan 4.420 nan 0.000 0.221 296 P C -0.137 176.838 177.300 -0.542 0.000 1.141 296 P CA 1.246 63.996 63.100 -0.583 0.000 0.794 296 P CB -0.117 30.957 31.700 -1.044 0.000 0.764 297 F N -1.320 118.612 119.950 -0.030 0.000 2.647 297 F HA 0.270 4.797 4.527 0.001 0.000 0.300 297 F C 0.767 176.535 175.800 -0.052 0.000 1.106 297 F CA -1.258 56.679 58.000 -0.105 0.000 1.313 297 F CB -0.443 38.483 39.000 -0.123 0.000 1.007 297 F HN -0.198 nan 8.300 nan 0.000 0.536 298 D N 1.689 122.142 120.400 0.089 0.000 2.339 298 D HA 0.049 4.690 4.640 0.001 0.000 0.241 298 D C 1.208 177.499 176.300 -0.015 0.000 1.183 298 D CA 0.041 54.084 54.000 0.073 0.000 0.859 298 D CB 1.186 42.049 40.800 0.105 0.000 1.067 298 D HN 0.143 nan 8.370 nan 0.000 0.484 299 L N 4.197 125.401 121.223 -0.033 0.000 2.353 299 L HA -0.083 4.258 4.340 0.001 0.000 0.220 299 L C 1.917 178.707 176.870 -0.134 0.000 1.133 299 L CA 1.535 56.301 54.840 -0.124 0.000 0.798 299 L CB -0.596 41.399 42.059 -0.107 0.000 0.922 299 L HN 0.521 nan 8.230 nan 0.000 0.445 300 T N -3.450 111.058 114.554 -0.077 0.000 3.278 300 T HA 0.188 4.539 4.350 0.001 0.000 0.251 300 T C 0.458 175.086 174.700 -0.120 0.000 1.039 300 T CA -0.389 61.646 62.100 -0.107 0.000 0.935 300 T CB -0.258 68.592 68.868 -0.029 0.000 1.034 300 T HN 0.126 nan 8.240 nan 0.000 0.575 301 K N 1.006 121.323 120.400 -0.138 0.000 2.480 301 K HA 0.692 5.013 4.320 0.001 0.000 0.258 301 K C -0.896 175.649 176.600 -0.092 0.000 0.990 301 K CA -0.927 55.307 56.287 -0.088 0.000 0.857 301 K CB 2.749 35.242 32.500 -0.011 0.000 1.384 301 K HN 0.138 nan 8.250 nan 0.000 0.446 302 V N -2.405 117.534 119.914 0.041 0.000 3.001 302 V HA 0.618 4.738 4.120 0.001 0.000 0.314 302 V C -1.524 174.823 176.094 0.421 0.000 1.099 302 V CA -0.928 61.419 62.300 0.078 0.000 0.989 302 V CB 1.896 33.732 31.823 0.021 0.000 1.040 302 V HN 0.660 nan 8.190 nan 0.000 0.434 303 W N 2.445 123.786 121.300 0.068 0.000 2.317 303 W HA 0.572 5.233 4.660 0.001 0.000 0.327 303 W C -2.433 174.202 176.519 0.193 0.000 1.036 303 W CA -2.618 54.819 57.345 0.153 0.000 1.419 303 W CB -0.012 29.409 29.460 -0.065 0.000 1.253 303 W HN 0.434 nan 8.180 nan 0.000 0.392 304 P HA -0.126 nan 4.420 nan 0.000 0.258 304 P C 0.615 178.074 177.300 0.265 0.000 1.172 304 P CA 0.819 64.135 63.100 0.360 0.000 0.762 304 P CB 0.519 32.397 31.700 0.296 0.000 0.764 305 H N 2.872 122.041 119.070 0.165 0.000 2.489 305 H HA -0.160 4.397 4.556 0.001 0.000 0.295 305 H C 1.866 177.219 175.328 0.042 0.000 1.082 305 H CA 1.404 57.511 56.048 0.098 0.000 1.295 305 H CB -0.128 29.661 29.762 0.045 0.000 1.380 305 H HN 0.450 nan 8.280 nan 0.000 0.548 306 K N 0.458 120.942 120.400 0.139 0.000 2.031 306 K HA -0.087 4.234 4.320 0.001 0.000 0.205 306 K C 0.976 177.525 176.600 -0.085 0.000 1.049 306 K CA 1.773 58.079 56.287 0.033 0.000 0.939 306 K CB -0.248 32.268 32.500 0.026 0.000 0.717 306 K HN 0.329 nan 8.250 nan 0.000 0.438 307 D N -0.525 119.747 120.400 -0.213 0.000 2.249 307 D HA -0.034 4.606 4.640 0.001 0.000 0.205 307 D C -0.260 175.490 176.300 -0.916 0.000 0.962 307 D CA 0.788 54.423 54.000 -0.610 0.000 0.860 307 D CB 0.079 40.366 40.800 -0.854 0.000 0.955 307 D HN 0.222 nan 8.370 nan 0.000 0.505 308 Y N 0.226 120.541 120.300 0.025 0.000 2.681 308 Y HA 0.318 4.869 4.550 0.001 0.000 0.347 308 Y C -2.486 173.429 175.900 0.026 0.000 1.029 308 Y CA -3.151 54.953 58.100 0.006 0.000 1.279 308 Y CB 0.777 39.221 38.460 -0.027 0.000 1.096 308 Y HN -0.159 nan 8.280 nan 0.000 0.580 309 P HA 0.108 nan 4.420 nan 0.000 0.271 309 P C -0.151 177.211 177.300 0.104 0.000 1.218 309 P CA -0.176 62.987 63.100 0.106 0.000 0.780 309 P CB 1.564 33.318 31.700 0.089 0.000 0.901 310 L N 2.837 124.099 121.223 0.064 0.000 2.456 310 L HA 0.197 4.538 4.340 0.001 0.000 0.272 310 L C 0.783 177.770 176.870 0.195 0.000 1.189 310 L CA 0.174 55.053 54.840 0.065 0.000 0.846 310 L CB -0.341 41.638 42.059 -0.133 0.000 1.111 310 L HN 0.248 nan 8.230 nan 0.000 0.475 311 I N 4.695 125.438 120.570 0.288 0.000 2.389 311 I HA 0.312 4.483 4.170 0.001 0.000 0.288 311 I C -2.115 174.190 176.117 0.313 0.000 0.999 311 I CA -2.171 59.298 61.300 0.281 0.000 1.129 311 I CB 1.849 39.998 38.000 0.247 0.000 1.288 311 I HN 0.367 nan 8.210 nan 0.000 0.444 312 P HA 0.045 nan 4.420 nan 0.000 0.268 312 P C 0.191 177.430 177.300 -0.102 0.000 1.204 312 P CA 0.103 63.086 63.100 -0.195 0.000 0.768 312 P CB 1.826 33.189 31.700 -0.563 0.000 0.842 313 V N 1.727 121.651 119.914 0.018 0.000 3.137 313 V HA 0.445 4.566 4.120 0.001 0.000 0.236 313 V C 1.083 177.362 176.094 0.308 0.000 1.260 313 V CA 1.207 63.658 62.300 0.253 0.000 1.244 313 V CB 0.131 32.233 31.823 0.466 0.000 1.016 313 V HN 0.843 nan 8.190 nan 0.000 0.477 314 G N -0.081 108.910 108.800 0.318 0.000 2.435 314 G HA2 0.536 4.496 3.960 0.001 0.000 0.296 314 G HA3 0.536 4.496 3.960 0.001 0.000 0.296 314 G C -2.028 173.026 174.900 0.256 0.000 1.240 314 G CA -0.433 44.801 45.100 0.223 0.000 0.872 314 G HN 0.078 nan 8.290 nan 0.000 0.480 315 K N -0.761 119.741 120.400 0.170 0.000 2.371 315 K HA 0.778 5.098 4.320 0.001 0.000 0.251 315 K C -1.621 175.147 176.600 0.280 0.000 0.934 315 K CA -0.614 55.806 56.287 0.223 0.000 0.798 315 K CB 1.861 34.437 32.500 0.126 0.000 1.204 315 K HN 0.361 nan 8.250 nan 0.000 0.427 316 L N 4.113 125.524 121.223 0.314 0.000 2.287 316 L HA 0.577 4.918 4.340 0.001 0.000 0.287 316 L C -1.373 175.578 176.870 0.136 0.000 1.022 316 L CA -0.531 54.447 54.840 0.230 0.000 0.814 316 L CB 1.687 43.909 42.059 0.272 0.000 1.217 316 L HN 0.427 nan 8.230 nan 0.000 0.420 317 V N 5.595 125.411 119.914 -0.163 0.000 2.656 317 V HA 0.496 4.617 4.120 0.001 0.000 0.307 317 V C -0.419 175.589 176.094 -0.143 0.000 1.051 317 V CA -0.710 61.471 62.300 -0.198 0.000 0.893 317 V CB 2.132 33.605 31.823 -0.583 0.000 0.999 317 V HN 0.453 nan 8.190 nan 0.000 0.426 318 L N 4.653 125.915 121.223 0.066 0.000 2.324 318 L HA 0.517 4.858 4.340 0.001 0.000 0.274 318 L C 0.497 177.410 176.870 0.072 0.000 1.012 318 L CA -0.139 54.752 54.840 0.085 0.000 0.859 318 L CB 0.941 43.117 42.059 0.195 0.000 1.224 318 L HN 0.926 nan 8.230 nan 0.000 0.429 319 N N 2.840 121.483 118.700 -0.094 0.000 2.416 319 N HA 0.231 4.971 4.740 0.001 0.000 0.267 319 N C -0.036 175.341 175.510 -0.222 0.000 1.294 319 N CA -0.660 52.113 53.050 -0.463 0.000 0.891 319 N CB 0.961 38.945 38.487 -0.839 0.000 1.238 319 N HN 0.470 nan 8.380 nan 0.000 0.508 320 R N 0.838 121.341 120.500 0.006 0.000 2.603 320 R HA 0.170 4.511 4.340 0.001 0.000 0.280 320 R C -1.547 174.824 176.300 0.118 0.000 1.185 320 R CA -0.406 55.734 56.100 0.068 0.000 1.039 320 R CB 1.212 31.573 30.300 0.100 0.000 1.247 320 R HN 0.237 nan 8.270 nan 0.000 0.413 321 N N 3.532 122.241 118.700 0.015 0.000 2.424 321 N HA 0.301 5.042 4.740 0.001 0.000 0.257 321 N C -2.407 173.212 175.510 0.181 0.000 1.250 321 N CA -1.248 51.776 53.050 -0.043 0.000 0.946 321 N CB 0.705 38.894 38.487 -0.497 0.000 1.175 321 N HN 0.288 nan 8.380 nan 0.000 0.477 322 P HA 0.074 nan 4.420 nan 0.000 0.276 322 P C 0.112 177.602 177.300 0.316 0.000 1.244 322 P CA -0.352 62.977 63.100 0.381 0.000 0.801 322 P CB 0.968 32.863 31.700 0.325 0.000 1.006 323 V N 0.009 120.077 119.914 0.256 0.000 2.575 323 V HA 0.056 4.176 4.120 0.001 0.000 0.242 323 V C 0.924 177.145 176.094 0.212 0.000 1.045 323 V CA 1.239 63.667 62.300 0.215 0.000 1.065 323 V CB -0.544 31.367 31.823 0.146 0.000 0.717 323 V HN 0.648 nan 8.190 nan 0.000 0.467 324 N N -0.967 117.856 118.700 0.205 0.000 2.576 324 N HA 0.134 4.874 4.740 0.001 0.000 0.269 324 N C 0.311 175.972 175.510 0.252 0.000 1.058 324 N CA -0.327 52.848 53.050 0.208 0.000 0.860 324 N CB 1.538 40.123 38.487 0.163 0.000 1.249 324 N HN 0.242 nan 8.380 nan 0.000 0.525 325 Y N 4.245 124.645 120.300 0.167 0.000 2.102 325 Y HA -0.324 4.227 4.550 0.001 0.000 0.280 325 Y C 1.653 177.647 175.900 0.156 0.000 1.178 325 Y CA 2.055 60.248 58.100 0.156 0.000 1.146 325 Y CB -0.212 38.330 38.460 0.137 0.000 0.968 325 Y HN 0.654 nan 8.280 nan 0.000 0.504 326 F N 0.059 120.092 119.950 0.139 0.000 2.075 326 F HA -0.186 4.341 4.527 0.001 0.000 0.297 326 F C 2.391 178.177 175.800 -0.025 0.000 1.113 326 F CA 1.911 59.937 58.000 0.043 0.000 1.218 326 F CB -0.952 38.105 39.000 0.096 0.000 0.984 326 F HN 0.085 nan 8.300 nan 0.000 0.472 327 A N -0.310 122.603 122.820 0.155 0.000 1.898 327 A HA -0.170 4.151 4.320 0.001 0.000 0.216 327 A C 2.053 179.615 177.584 -0.037 0.000 1.181 327 A CA 1.965 54.034 52.037 0.053 0.000 0.620 327 A CB -0.736 18.343 19.000 0.133 0.000 0.819 327 A HN 0.563 nan 8.150 nan 0.000 0.442 328 E N -1.310 118.897 120.200 0.012 0.000 2.276 328 E HA 0.082 4.432 4.350 0.001 0.000 0.193 328 E C 1.664 178.253 176.600 -0.017 0.000 0.983 328 E CA 0.704 57.159 56.400 0.092 0.000 0.861 328 E CB 0.264 30.144 29.700 0.301 0.000 0.817 328 E HN 0.381 nan 8.360 nan 0.000 0.485 329 V N 0.368 120.135 119.914 -0.244 0.000 2.735 329 V HA -0.072 4.049 4.120 0.001 0.000 0.234 329 V C 2.017 177.824 176.094 -0.477 0.000 1.121 329 V CA 0.962 63.004 62.300 -0.430 0.000 1.160 329 V CB 0.035 31.403 31.823 -0.758 0.000 0.908 329 V HN 0.051 nan 8.190 nan 0.000 0.495 330 E N 0.511 120.322 120.200 -0.649 0.000 2.267 330 E HA -0.236 4.115 4.350 0.001 0.000 0.197 330 E C 2.039 178.378 176.600 -0.435 0.000 0.998 330 E CA 1.574 57.697 56.400 -0.462 0.000 0.830 330 E CB -0.101 29.366 29.700 -0.389 0.000 0.751 330 E HN 0.618 nan 8.360 nan 0.000 0.491 331 Q N -0.594 118.920 119.800 -0.477 0.000 2.396 331 Q HA 0.182 4.523 4.340 0.001 0.000 0.209 331 Q C 0.391 176.227 176.000 -0.275 0.000 0.906 331 Q CA -0.272 55.300 55.803 -0.386 0.000 0.927 331 Q CB 0.299 28.805 28.738 -0.387 0.000 1.069 331 Q HN 0.339 nan 8.270 nan 0.000 0.523 332 I N 1.118 121.530 120.570 -0.263 0.000 2.775 332 I HA -0.009 4.162 4.170 0.001 0.000 0.290 332 I C -0.723 175.156 176.117 -0.397 0.000 1.203 332 I CA 0.073 61.183 61.300 -0.316 0.000 1.433 332 I CB 0.546 38.349 38.000 -0.328 0.000 1.354 332 I HN -0.045 nan 8.210 nan 0.000 0.579 333 A N 7.501 129.990 122.820 -0.552 0.000 2.356 333 A HA 0.690 5.010 4.320 0.001 0.000 0.310 333 A C -1.319 175.890 177.584 -0.624 0.000 1.075 333 A CA -0.444 51.188 52.037 -0.675 0.000 0.746 333 A CB 0.577 18.919 19.000 -1.097 0.000 1.221 333 A HN 0.582 nan 8.150 nan 0.000 0.443 334 F N 1.709 121.593 119.950 -0.111 0.000 2.411 334 F HA 0.390 4.917 4.527 0.001 0.000 0.352 334 F C -0.134 175.731 175.800 0.108 0.000 1.123 334 F CA -0.289 57.689 58.000 -0.036 0.000 1.044 334 F CB 2.006 40.953 39.000 -0.088 0.000 1.135 334 F HN 0.449 nan 8.300 nan 0.000 0.461 335 D N 5.739 126.233 120.400 0.157 0.000 2.425 335 D HA 0.221 4.862 4.640 0.001 0.000 0.240 335 D C -1.986 174.264 176.300 -0.083 0.000 1.080 335 D CA -1.445 52.601 54.000 0.078 0.000 0.836 335 D CB 2.145 43.047 40.800 0.171 0.000 1.125 335 D HN 0.189 nan 8.370 nan 0.000 0.525 336 P HA -0.110 nan 4.420 nan 0.000 0.225 336 P C 1.196 178.474 177.300 -0.036 0.000 1.148 336 P CA 0.827 63.807 63.100 -0.200 0.000 0.779 336 P CB 0.328 31.814 31.700 -0.358 0.000 0.780 337 S N -1.056 114.632 115.700 -0.020 0.000 2.402 337 S HA -0.112 4.358 4.470 0.001 0.000 0.229 337 S C 0.892 175.519 174.600 0.046 0.000 1.021 337 S CA 0.495 58.714 58.200 0.033 0.000 0.974 337 S CB -1.390 61.838 63.200 0.047 0.000 0.800 337 S HN 0.300 nan 8.310 nan 0.000 0.484 338 N N 2.267 120.996 118.700 0.047 0.000 2.394 338 N HA 0.180 4.920 4.740 0.001 0.000 0.288 338 N C -0.894 174.684 175.510 0.114 0.000 1.272 338 N CA 0.327 53.411 53.050 0.056 0.000 1.004 338 N CB -0.215 38.295 38.487 0.040 0.000 1.393 338 N HN 0.401 nan 8.380 nan 0.000 0.488 339 M N 2.883 122.509 119.600 0.043 0.000 2.090 339 M HA 0.358 4.838 4.480 0.001 0.000 0.277 339 M C -2.509 173.712 176.300 -0.132 0.000 0.935 339 M CA -1.789 53.480 55.300 -0.050 0.000 0.966 339 M CB 2.028 34.600 32.600 -0.046 0.000 1.635 339 M HN 0.161 nan 8.290 nan 0.000 0.446 340 P HA 0.332 nan 4.420 nan 0.000 0.273 340 P C -2.730 174.454 177.300 -0.192 0.000 1.250 340 P CA -1.173 61.814 63.100 -0.188 0.000 0.793 340 P CB -0.744 30.827 31.700 -0.216 0.000 1.011 341 P HA 0.026 nan 4.420 nan 0.000 0.260 341 P C 0.995 178.230 177.300 -0.109 0.000 1.172 341 P CA 1.654 64.701 63.100 -0.087 0.000 0.760 341 P CB -0.404 31.261 31.700 -0.060 0.000 0.773 342 G N 2.759 111.516 108.800 -0.072 0.000 2.352 342 G HA2 -0.166 3.795 3.960 0.001 0.000 0.204 342 G HA3 -0.166 3.795 3.960 0.001 0.000 0.204 342 G C -0.073 174.791 174.900 -0.059 0.000 1.004 342 G CA -0.393 44.675 45.100 -0.053 0.000 0.648 342 G HN 0.488 nan 8.290 nan 0.000 0.491 343 I N 1.883 122.374 120.570 -0.132 0.000 2.418 343 I HA 0.556 4.727 4.170 0.001 0.000 0.287 343 I C -0.301 175.791 176.117 -0.041 0.000 1.008 343 I CA -0.681 60.546 61.300 -0.122 0.000 1.104 343 I CB 1.774 39.544 38.000 -0.383 0.000 1.264 343 I HN 0.134 nan 8.210 nan 0.000 0.438 344 E N 3.919 124.166 120.200 0.078 0.000 2.423 344 E HA 0.759 5.110 4.350 0.001 0.000 0.269 344 E C -0.684 176.071 176.600 0.258 0.000 0.948 344 E CA -1.043 55.438 56.400 0.135 0.000 0.802 344 E CB 2.175 31.960 29.700 0.141 0.000 1.339 344 E HN 0.589 nan 8.360 nan 0.000 0.445 345 A N 0.876 123.830 122.820 0.224 0.000 2.250 345 A HA 0.608 4.928 4.320 0.001 0.000 0.283 345 A C 0.036 177.712 177.584 0.153 0.000 1.206 345 A CA 0.049 52.221 52.037 0.225 0.000 0.840 345 A CB 0.757 19.823 19.000 0.110 0.000 1.220 345 A HN 0.507 nan 8.150 nan 0.000 0.505 346 S N -1.859 113.844 115.700 0.005 0.000 2.651 346 S HA 0.626 5.096 4.470 0.001 0.000 0.279 346 S C -2.669 171.760 174.600 -0.284 0.000 1.148 346 S CA -0.971 57.163 58.200 -0.109 0.000 0.837 346 S CB 1.256 64.364 63.200 -0.154 0.000 1.138 346 S HN 0.246 nan 8.310 nan 0.000 0.478 347 P HA 0.044 nan 4.420 nan 0.000 0.234 347 P C -0.274 176.812 177.300 -0.357 0.000 1.162 347 P CA 0.600 63.405 63.100 -0.492 0.000 0.759 347 P CB -0.404 30.900 31.700 -0.660 0.000 0.813 348 D N 0.339 120.560 120.400 -0.298 0.000 2.451 348 D HA -0.067 4.574 4.640 0.001 0.000 0.254 348 D C 1.093 177.351 176.300 -0.070 0.000 1.204 348 D CA 0.468 54.420 54.000 -0.080 0.000 0.896 348 D CB 0.607 41.385 40.800 -0.037 0.000 1.136 348 D HN 0.024 nan 8.370 nan 0.000 0.499 349 K N 3.341 123.735 120.400 -0.011 0.000 2.063 349 K HA -0.155 4.166 4.320 0.001 0.000 0.208 349 K C 1.954 178.554 176.600 0.000 0.000 1.048 349 K CA 0.991 57.276 56.287 -0.002 0.000 0.928 349 K CB -0.047 32.477 32.500 0.041 0.000 0.713 349 K HN 0.504 nan 8.250 nan 0.000 0.442 350 M N 0.502 120.126 119.600 0.040 0.000 2.159 350 M HA -0.122 4.358 4.480 0.001 0.000 0.263 350 M C 2.238 178.514 176.300 -0.040 0.000 1.063 350 M CA 1.182 56.520 55.300 0.063 0.000 1.110 350 M CB -0.712 31.980 32.600 0.154 0.000 1.374 350 M HN 0.173 nan 8.290 nan 0.000 0.411 351 L N 0.568 121.667 121.223 -0.206 0.000 2.044 351 L HA -0.122 4.219 4.340 0.001 0.000 0.205 351 L C 2.357 179.087 176.870 -0.232 0.000 1.075 351 L CA 1.735 56.252 54.840 -0.538 0.000 0.747 351 L CB -0.914 40.752 42.059 -0.654 0.000 0.903 351 L HN 0.232 nan 8.230 nan 0.000 0.435 352 Q N 0.141 119.856 119.800 -0.142 0.000 2.096 352 Q HA -0.194 4.147 4.340 0.001 0.000 0.208 352 Q C 2.080 178.061 176.000 -0.032 0.000 0.993 352 Q CA 1.963 57.718 55.803 -0.080 0.000 0.862 352 Q CB -1.062 27.630 28.738 -0.076 0.000 0.915 352 Q HN 0.678 nan 8.270 nan 0.000 0.416 353 G N 0.154 108.939 108.800 -0.025 0.000 2.471 353 G HA2 -0.218 3.742 3.960 0.001 0.000 0.219 353 G HA3 -0.218 3.742 3.960 0.001 0.000 0.219 353 G C 1.527 176.469 174.900 0.070 0.000 1.125 353 G CA 0.240 45.354 45.100 0.023 0.000 0.775 353 G HN 0.254 nan 8.290 nan 0.000 0.548 354 R N -0.437 120.076 120.500 0.020 0.000 2.193 354 R HA 0.230 4.571 4.340 0.001 0.000 0.213 354 R C 2.231 178.619 176.300 0.147 0.000 1.055 354 R CA 0.068 56.237 56.100 0.114 0.000 0.995 354 R CB -0.196 30.131 30.300 0.045 0.000 0.893 354 R HN 0.327 nan 8.270 nan 0.000 0.459 355 L N -0.292 120.976 121.223 0.075 0.000 2.353 355 L HA -0.136 4.205 4.340 0.001 0.000 0.220 355 L C 1.781 178.752 176.870 0.168 0.000 1.133 355 L CA 1.019 55.910 54.840 0.085 0.000 0.798 355 L CB -0.205 41.889 42.059 0.060 0.000 0.922 355 L HN 0.210 nan 8.230 nan 0.000 0.445 356 F N -0.214 119.756 119.950 0.033 0.000 2.537 356 F HA 0.264 4.791 4.527 0.001 0.000 0.277 356 F C 2.404 178.216 175.800 0.021 0.000 1.013 356 F CA 0.590 58.605 58.000 0.025 0.000 1.332 356 F CB -0.215 38.786 39.000 0.001 0.000 1.108 356 F HN -0.119 nan 8.300 nan 0.000 0.679 357 A N 0.693 123.503 122.820 -0.017 0.000 1.903 357 A HA -0.246 4.075 4.320 0.001 0.000 0.219 357 A C 1.954 179.305 177.584 -0.389 0.000 1.191 357 A CA 2.363 54.254 52.037 -0.243 0.000 0.638 357 A CB -1.640 17.274 19.000 -0.144 0.000 0.823 357 A HN 0.592 nan 8.150 nan 0.000 0.451 358 Y N -0.114 119.983 120.300 -0.338 0.000 2.092 358 Y HA -0.068 4.482 4.550 0.001 0.000 0.282 358 Y C -0.008 175.531 175.900 -0.603 0.000 1.126 358 Y CA 1.836 59.639 58.100 -0.495 0.000 1.111 358 Y CB -1.809 36.498 38.460 -0.255 0.000 0.987 358 Y HN 0.261 nan 8.280 nan 0.000 0.489 359 P HA -0.157 nan 4.420 nan 0.000 0.217 359 P C 0.925 178.155 177.300 -0.116 0.000 1.148 359 P CA 2.177 65.311 63.100 0.057 0.000 0.828 359 P CB -0.010 31.755 31.700 0.108 0.000 0.783 360 D N -1.557 118.629 120.400 -0.356 0.000 2.097 360 D HA -0.134 4.507 4.640 0.001 0.000 0.197 360 D C 2.015 178.135 176.300 -0.300 0.000 0.984 360 D CA 1.508 55.252 54.000 -0.426 0.000 0.826 360 D CB -0.903 39.327 40.800 -0.950 0.000 0.973 360 D HN -0.049 nan 8.370 nan 0.000 0.460 361 T N -1.816 112.509 114.554 -0.381 0.000 2.915 361 T HA -0.106 4.245 4.350 0.001 0.000 0.269 361 T C 1.515 176.097 174.700 -0.197 0.000 1.071 361 T CA 1.351 63.283 62.100 -0.279 0.000 1.132 361 T CB -0.399 68.257 68.868 -0.353 0.000 0.878 361 T HN 0.334 nan 8.240 nan 0.000 0.479 362 H N -0.092 118.812 119.070 -0.278 0.000 2.389 362 H HA 0.119 4.675 4.556 0.001 0.000 0.299 362 H C 2.585 177.661 175.328 -0.421 0.000 1.081 362 H CA 0.917 56.653 56.048 -0.519 0.000 1.345 362 H CB 0.128 29.244 29.762 -1.077 0.000 1.393 362 H HN 0.199 nan 8.280 nan 0.000 0.520 363 R N -0.539 119.912 120.500 -0.082 0.000 2.241 363 R HA -0.145 4.195 4.340 0.001 0.000 0.224 363 R C 1.825 178.161 176.300 0.059 0.000 1.101 363 R CA 1.425 57.568 56.100 0.071 0.000 0.995 363 R CB -0.060 30.300 30.300 0.100 0.000 0.870 363 R HN 0.512 nan 8.270 nan 0.000 0.463 364 H N -0.299 118.734 119.070 -0.061 0.000 2.379 364 H HA 0.131 4.688 4.556 0.001 0.000 0.308 364 H C 2.090 177.394 175.328 -0.040 0.000 1.047 364 H CA 0.901 56.922 56.048 -0.044 0.000 1.371 364 H CB 0.181 29.909 29.762 -0.056 0.000 1.449 364 H HN -0.071 nan 8.280 nan 0.000 0.564 365 R N -0.156 120.267 120.500 -0.128 0.000 2.075 365 R HA -0.032 4.308 4.340 0.001 0.000 0.232 365 R C 1.325 177.537 176.300 -0.148 0.000 1.126 365 R CA 1.958 57.959 56.100 -0.164 0.000 0.963 365 R CB 0.029 30.317 30.300 -0.020 0.000 0.858 365 R HN 0.439 nan 8.270 nan 0.000 0.435 366 L N -2.012 119.141 121.223 -0.118 0.000 2.435 366 L HA 0.427 4.768 4.340 0.001 0.000 0.195 366 L C 0.802 177.660 176.870 -0.021 0.000 1.072 366 L CA 0.260 55.055 54.840 -0.076 0.000 0.833 366 L CB 0.700 42.705 42.059 -0.090 0.000 1.081 366 L HN 0.389 nan 8.230 nan 0.000 0.485 367 G N -1.486 107.327 108.800 0.022 0.000 2.350 367 G HA2 0.110 4.071 3.960 0.001 0.000 0.305 367 G HA3 0.110 4.071 3.960 0.001 0.000 0.305 367 G C -2.753 172.237 174.900 0.149 0.000 1.479 367 G CA -0.646 44.488 45.100 0.056 0.000 0.949 367 G HN -0.286 nan 8.290 nan 0.000 0.651 368 P HA 0.018 nan 4.420 nan 0.000 0.222 368 P C 0.812 178.087 177.300 -0.042 0.000 1.147 368 P CA 0.930 64.072 63.100 0.071 0.000 0.790 368 P CB 0.217 31.932 31.700 0.024 0.000 0.780 369 N N -0.918 117.705 118.700 -0.128 0.000 2.458 369 N HA 0.064 4.805 4.740 0.001 0.000 0.274 369 N C 0.759 176.035 175.510 -0.390 0.000 1.242 369 N CA -0.286 52.486 53.050 -0.464 0.000 0.904 369 N CB -0.392 37.790 38.487 -0.508 0.000 1.206 369 N HN 0.319 nan 8.380 nan 0.000 0.510 370 Y N -0.935 119.243 120.300 -0.203 0.000 2.403 370 Y HA 0.066 4.616 4.550 0.001 0.000 0.291 370 Y C 1.344 177.164 175.900 -0.133 0.000 1.143 370 Y CA 0.614 58.629 58.100 -0.143 0.000 1.257 370 Y CB -0.446 37.939 38.460 -0.125 0.000 0.984 370 Y HN -0.017 nan 8.280 nan 0.000 0.550 371 L N 0.375 121.179 121.223 -0.699 0.000 2.650 371 L HA -0.031 4.310 4.340 0.001 0.000 0.235 371 L C 1.521 178.351 176.870 -0.067 0.000 1.149 371 L CA 0.690 55.271 54.840 -0.433 0.000 0.887 371 L CB -0.614 41.129 42.059 -0.526 0.000 1.021 371 L HN 0.483 nan 8.230 nan 0.000 0.441 372 H N -1.143 117.853 119.070 -0.124 0.000 2.553 372 H HA 0.197 4.754 4.556 0.001 0.000 0.276 372 H C 0.817 176.122 175.328 -0.038 0.000 0.979 372 H CA -0.615 55.393 56.048 -0.067 0.000 1.268 372 H CB 0.714 30.444 29.762 -0.052 0.000 1.450 372 H HN 0.156 nan 8.280 nan 0.000 0.527 373 I N 3.192 123.819 120.570 0.095 0.000 2.741 373 I HA -0.102 4.068 4.170 0.001 0.000 0.288 373 I C -1.417 174.715 176.117 0.024 0.000 1.192 373 I CA -1.304 60.023 61.300 0.046 0.000 1.426 373 I CB 0.696 38.708 38.000 0.020 0.000 1.367 373 I HN 0.017 nan 8.210 nan 0.000 0.563 374 P HA -0.280 nan 4.420 nan 0.000 0.212 374 P C 1.676 178.970 177.300 -0.011 0.000 1.128 374 P CA 1.764 64.844 63.100 -0.035 0.000 0.961 374 P CB -0.176 31.475 31.700 -0.082 0.000 0.782 375 V N -1.739 118.161 119.914 -0.022 0.000 2.511 375 V HA -0.268 3.852 4.120 0.001 0.000 0.257 375 V C 1.776 177.937 176.094 0.113 0.000 1.088 375 V CA 2.377 64.702 62.300 0.040 0.000 1.098 375 V CB -1.487 30.355 31.823 0.031 0.000 0.674 375 V HN 0.156 nan 8.190 nan 0.000 0.470 376 N N -0.778 117.949 118.700 0.046 0.000 2.432 376 N HA 0.070 4.810 4.740 0.001 0.000 0.174 376 N C 0.981 176.534 175.510 0.071 0.000 1.037 376 N CA 0.791 53.848 53.050 0.012 0.000 0.892 376 N CB -0.026 38.450 38.487 -0.020 0.000 1.049 376 N HN 0.591 nan 8.380 nan 0.000 0.442 377 C N 4.830 124.192 119.300 0.104 0.000 2.611 377 C HA 0.124 4.585 4.460 0.001 0.000 0.416 377 C C -1.849 173.280 174.990 0.231 0.000 1.366 377 C CA -1.020 58.069 59.018 0.118 0.000 1.761 377 C CB 0.022 27.817 27.740 0.092 0.000 2.619 377 C HN 0.247 nan 8.230 nan 0.000 0.606 378 P HA 0.130 nan 4.420 nan 0.000 0.219 378 P C 0.131 177.474 177.300 0.071 0.000 1.832 378 P CA -0.027 63.152 63.100 0.130 0.000 1.014 378 P CB -0.782 30.929 31.700 0.018 0.000 1.939 379 Y N 0.500 120.836 120.300 0.060 0.000 2.446 379 Y HA -0.090 4.460 4.550 0.001 0.000 0.287 379 Y C 1.518 177.409 175.900 -0.015 0.000 1.159 379 Y CA 0.712 58.799 58.100 -0.022 0.000 1.297 379 Y CB -0.735 37.664 38.460 -0.102 0.000 0.974 379 Y HN -0.065 nan 8.280 nan 0.000 0.557 380 R N 1.134 121.317 120.500 -0.528 0.000 2.334 380 R HA 0.460 4.800 4.340 0.001 0.000 0.220 380 R C 0.030 176.241 176.300 -0.147 0.000 0.917 380 R CA 0.598 56.492 56.100 -0.344 0.000 1.073 380 R CB 0.142 30.190 30.300 -0.421 0.000 1.056 380 R HN 0.456 nan 8.270 nan 0.000 0.506 381 A N 1.038 123.797 122.820 -0.102 0.000 2.486 381 A HA 0.677 4.998 4.320 0.001 0.000 0.289 381 A C -0.962 176.596 177.584 -0.044 0.000 1.176 381 A CA -0.801 51.198 52.037 -0.064 0.000 0.757 381 A CB 1.507 20.471 19.000 -0.060 0.000 1.337 381 A HN 0.134 nan 8.150 nan 0.000 0.423 382 R N 0.534 121.007 120.500 -0.045 0.000 2.320 382 R HA 0.539 4.880 4.340 0.001 0.000 0.319 382 R C -1.737 174.530 176.300 -0.055 0.000 0.969 382 R CA -0.166 55.907 56.100 -0.044 0.000 0.857 382 R CB 0.583 30.856 30.300 -0.045 0.000 1.160 382 R HN 0.436 nan 8.270 nan 0.000 0.491 383 V N 3.709 123.591 119.914 -0.054 0.000 2.470 383 V HA 0.598 4.718 4.120 0.001 0.000 0.276 383 V C 0.124 176.164 176.094 -0.089 0.000 1.040 383 V CA 0.115 62.376 62.300 -0.065 0.000 1.008 383 V CB 0.863 32.657 31.823 -0.048 0.000 0.990 383 V HN 0.895 nan 8.190 nan 0.000 0.477 384 A N 5.013 127.761 122.820 -0.120 0.000 2.684 384 A HA 0.738 5.059 4.320 0.001 0.000 0.289 384 A C -0.327 177.100 177.584 -0.262 0.000 1.139 384 A CA -0.701 51.232 52.037 -0.174 0.000 0.793 384 A CB 0.723 19.633 19.000 -0.151 0.000 1.334 384 A HN 0.884 nan 8.150 nan 0.000 0.408 385 N N -0.062 118.444 118.700 -0.324 0.000 3.614 385 N HA 0.476 5.217 4.740 0.001 0.000 0.341 385 N C -0.521 174.569 175.510 -0.699 0.000 1.567 385 N CA -0.496 52.290 53.050 -0.439 0.000 0.641 385 N CB 0.338 38.714 38.487 -0.186 0.000 2.734 385 N HN 0.231 nan 8.380 nan 0.000 0.604 386 Y N -0.645 119.621 120.300 -0.057 0.000 2.715 386 Y HA 0.407 4.958 4.550 0.001 0.000 0.255 386 Y C -0.372 175.532 175.900 0.008 0.000 1.139 386 Y CA -0.559 57.531 58.100 -0.017 0.000 1.151 386 Y CB 0.563 39.020 38.460 -0.005 0.000 1.201 386 Y HN 0.180 nan 8.280 nan 0.000 0.556 387 Q N 1.268 121.107 119.800 0.066 0.000 2.230 387 Q HA 0.621 4.962 4.340 0.001 0.000 0.253 387 Q C -0.265 175.765 176.000 0.050 0.000 0.919 387 Q CA -0.788 55.051 55.803 0.059 0.000 0.908 387 Q CB 1.888 30.641 28.738 0.025 0.000 1.245 387 Q HN 0.159 nan 8.270 nan 0.000 0.437 388 R N 1.183 121.718 120.500 0.058 0.000 2.831 388 R HA 0.387 4.728 4.340 0.001 0.000 0.266 388 R C -0.674 175.657 176.300 0.051 0.000 1.051 388 R CA -0.732 55.400 56.100 0.054 0.000 0.943 388 R CB 0.610 30.946 30.300 0.060 0.000 1.228 388 R HN 0.690 nan 8.270 nan 0.000 0.467 389 D N -0.264 120.166 120.400 0.050 0.000 3.565 389 D HA -0.119 4.522 4.640 0.001 0.000 0.257 389 D C 0.255 176.583 176.300 0.047 0.000 1.938 389 D CA 2.260 56.288 54.000 0.046 0.000 1.130 389 D CB -0.794 40.029 40.800 0.038 0.000 0.859 389 D HN 0.905 nan 8.370 nan 0.000 1.039 390 G N -1.411 107.410 108.800 0.035 0.000 2.911 390 G HA2 0.235 4.196 3.960 0.001 0.000 0.686 390 G HA3 0.235 4.196 3.960 0.001 0.000 0.686 390 G C -2.869 172.047 174.900 0.028 0.000 1.136 390 G CA -0.452 44.662 45.100 0.024 0.000 0.764 390 G HN 0.505 nan 8.290 nan 0.000 0.626 391 P HA 0.182 nan 4.420 nan 0.000 0.266 391 P C 0.865 178.183 177.300 0.031 0.000 1.186 391 P CA 0.290 63.403 63.100 0.021 0.000 0.767 391 P CB 0.254 31.962 31.700 0.014 0.000 0.820 392 M N -1.156 118.465 119.600 0.036 0.000 2.787 392 M HA -0.176 4.305 4.480 0.001 0.000 0.176 392 M C -0.001 176.360 176.300 0.102 0.000 1.139 392 M CA 0.323 55.654 55.300 0.053 0.000 0.681 392 M CB -2.484 30.143 32.600 0.046 0.000 1.180 392 M HN 0.495 nan 8.290 nan 0.000 0.788 393 C N 3.153 122.512 119.300 0.099 0.000 2.158 393 C HA 0.510 4.970 4.460 0.001 0.000 0.350 393 C C 0.955 175.989 174.990 0.073 0.000 1.064 393 C CA -0.702 58.407 59.018 0.151 0.000 1.507 393 C CB -0.429 27.372 27.740 0.103 0.000 1.934 393 C HN 0.626 nan 8.230 nan 0.000 0.479 394 M N 3.635 123.270 119.600 0.058 0.000 1.801 394 M HA 0.363 4.843 4.480 0.001 0.000 0.211 394 M C 0.887 177.066 176.300 -0.201 0.000 1.304 394 M CA 0.942 56.194 55.300 -0.081 0.000 0.912 394 M CB -0.054 32.496 32.600 -0.084 0.000 1.257 394 M HN 0.818 nan 8.290 nan 0.000 0.458 395 Q N 0.407 120.102 119.800 -0.176 0.000 0.666 395 Q HA -0.199 4.142 4.340 0.001 0.000 0.322 395 Q C -0.089 175.847 176.000 -0.107 0.000 1.073 395 Q CA 1.582 57.285 55.803 -0.166 0.000 0.400 395 Q CB -1.292 27.288 28.738 -0.262 0.000 5.347 395 Q HN 0.957 nan 8.270 nan 0.000 0.362 396 D N 0.222 120.567 120.400 -0.092 0.000 2.388 396 D HA 0.121 4.762 4.640 0.001 0.000 0.221 396 D C 0.430 176.701 176.300 -0.048 0.000 1.133 396 D CA 0.379 54.344 54.000 -0.058 0.000 0.831 396 D CB -0.300 40.471 40.800 -0.049 0.000 0.962 396 D HN 0.545 nan 8.370 nan 0.000 0.502 397 N N 1.195 119.859 118.700 -0.060 0.000 2.678 397 N HA -0.315 4.426 4.740 0.001 0.000 0.249 397 N C -0.114 175.380 175.510 -0.027 0.000 1.119 397 N CA 1.300 54.333 53.050 -0.028 0.000 0.718 397 N CB -1.203 37.284 38.487 -0.001 0.000 1.060 397 N HN 0.542 nan 8.380 nan 0.000 0.552 398 Q N -3.764 116.008 119.800 -0.047 0.000 2.429 398 Q HA -0.181 4.159 4.340 0.001 0.000 0.232 398 Q C 0.822 176.801 176.000 -0.035 0.000 0.724 398 Q CA 1.840 57.613 55.803 -0.050 0.000 1.287 398 Q CB -1.385 27.320 28.738 -0.056 0.000 1.429 398 Q HN 1.038 nan 8.270 nan 0.000 0.721 399 G N -1.358 107.425 108.800 -0.028 0.000 2.564 399 G HA2 -0.253 3.708 3.960 0.001 0.000 0.273 399 G HA3 -0.253 3.708 3.960 0.001 0.000 0.273 399 G C 0.218 175.113 174.900 -0.008 0.000 1.242 399 G CA -0.077 45.012 45.100 -0.019 0.000 0.951 399 G HN 0.984 nan 8.290 nan 0.000 0.564 400 G N -0.027 108.769 108.800 -0.007 0.000 3.964 400 G HA2 0.767 4.727 3.960 0.001 0.000 0.289 400 G HA3 0.767 4.727 3.960 0.001 0.000 0.289 400 G C 0.122 175.022 174.900 0.000 0.000 1.176 400 G CA 1.263 46.362 45.100 -0.001 0.000 1.553 400 G HN 1.745 nan 8.290 nan 0.000 0.588 401 A N 2.023 124.848 122.820 0.007 0.000 2.330 401 A HA 0.903 5.223 4.320 0.001 0.000 0.329 401 A C -2.453 175.160 177.584 0.048 0.000 1.135 401 A CA -1.602 50.444 52.037 0.014 0.000 0.817 401 A CB 1.034 20.030 19.000 -0.007 0.000 1.269 401 A HN 0.303 nan 8.150 nan 0.000 0.469 402 P HA 0.010 nan 4.420 nan 0.000 0.260 402 P C -0.161 177.263 177.300 0.207 0.000 1.172 402 P CA 0.667 63.807 63.100 0.065 0.000 0.760 402 P CB 0.074 31.765 31.700 -0.016 0.000 0.773 403 N N 1.773 120.634 118.700 0.267 0.000 2.321 403 N HA 0.156 4.897 4.740 0.001 0.000 0.242 403 N C -0.625 175.103 175.510 0.364 0.000 1.141 403 N CA -0.661 52.612 53.050 0.371 0.000 0.864 403 N CB -0.120 38.516 38.487 0.248 0.000 1.100 403 N HN 0.368 nan 8.380 nan 0.000 0.510 404 Y N -3.560 116.766 120.300 0.043 0.000 2.562 404 Y HA 0.651 5.201 4.550 0.001 0.000 0.345 404 Y C -1.877 173.752 175.900 -0.451 0.000 1.045 404 Y CA -1.995 56.001 58.100 -0.174 0.000 1.028 404 Y CB 0.872 39.301 38.460 -0.051 0.000 1.297 404 Y HN -0.045 nan 8.280 nan 0.000 0.463 405 Y N 3.931 123.907 120.300 -0.540 0.000 2.406 405 Y HA 0.730 5.281 4.550 0.001 0.000 0.340 405 Y C -2.476 173.331 175.900 -0.155 0.000 0.975 405 Y CA -2.439 55.332 58.100 -0.548 0.000 1.056 405 Y CB 1.764 39.790 38.460 -0.724 0.000 1.210 405 Y HN 0.789 nan 8.280 nan 0.000 0.448 406 P HA 0.469 nan 4.420 nan 0.000 0.293 406 P C -1.741 175.385 177.300 -0.290 0.000 1.304 406 P CA -0.527 62.151 63.100 -0.704 0.000 0.767 406 P CB 1.341 32.657 31.700 -0.639 0.000 1.247 407 N N -3.484 115.058 118.700 -0.262 0.000 3.043 407 N HA 0.244 4.984 4.740 0.001 0.000 0.243 407 N C -1.434 174.033 175.510 -0.072 0.000 1.347 407 N CA -0.825 52.166 53.050 -0.098 0.000 0.896 407 N CB 0.459 38.703 38.487 -0.406 0.000 1.501 407 N HN 0.134 nan 8.380 nan 0.000 0.504 408 S N 0.113 115.750 115.700 -0.106 0.000 2.560 408 S HA 0.400 4.871 4.470 0.001 0.000 0.227 408 S C -0.919 173.219 174.600 -0.771 0.000 1.280 408 S CA -0.511 57.462 58.200 -0.378 0.000 1.260 408 S CB -1.139 61.802 63.200 -0.431 0.000 1.002 408 S HN 0.523 nan 8.310 nan 0.000 0.509 409 F N 0.665 120.610 119.950 -0.009 0.000 2.859 409 F HA 0.426 4.954 4.527 0.001 0.000 0.324 409 F C 1.416 177.223 175.800 0.011 0.000 1.158 409 F CA -0.448 57.556 58.000 0.007 0.000 1.147 409 F CB 0.614 39.623 39.000 0.014 0.000 1.137 409 F HN 0.455 nan 8.300 nan 0.000 0.516 410 G N 0.977 109.839 108.800 0.103 0.000 2.136 410 G HA2 -0.111 3.849 3.960 0.001 0.000 0.242 410 G HA3 -0.111 3.849 3.960 0.001 0.000 0.242 410 G C 0.469 175.432 174.900 0.106 0.000 0.989 410 G CA -0.025 45.128 45.100 0.088 0.000 0.682 410 G HN 0.689 nan 8.290 nan 0.000 0.522 411 A N 0.646 123.558 122.820 0.154 0.000 2.386 411 A HA 0.686 5.006 4.320 0.001 0.000 0.246 411 A C -0.870 176.813 177.584 0.165 0.000 1.089 411 A CA -0.406 51.730 52.037 0.166 0.000 0.790 411 A CB 0.107 19.301 19.000 0.324 0.000 1.042 411 A HN 0.303 nan 8.150 nan 0.000 0.497 412 P HA 0.068 nan 4.420 nan 0.000 0.266 412 P C -0.644 176.738 177.300 0.136 0.000 1.186 412 P CA 0.551 63.641 63.100 -0.017 0.000 0.767 412 P CB 0.360 31.928 31.700 -0.219 0.000 0.820 413 E N 1.009 121.273 120.200 0.106 0.000 2.288 413 E HA 0.175 4.525 4.350 0.001 0.000 0.268 413 E C 0.028 176.676 176.600 0.079 0.000 0.885 413 E CA -0.913 55.611 56.400 0.206 0.000 0.767 413 E CB 1.439 31.271 29.700 0.221 0.000 1.220 413 E HN 0.474 nan 8.360 nan 0.000 0.427 414 Q N 0.794 120.659 119.800 0.107 0.000 2.432 414 Q HA 0.095 4.436 4.340 0.001 0.000 0.264 414 Q C -0.239 175.794 176.000 0.054 0.000 1.035 414 Q CA 0.071 55.902 55.803 0.046 0.000 0.908 414 Q CB 0.929 29.718 28.738 0.086 0.000 1.280 414 Q HN 0.369 nan 8.270 nan 0.000 0.455 415 Q N 2.004 121.820 119.800 0.025 0.000 2.394 415 Q HA 0.174 4.515 4.340 0.001 0.000 0.259 415 Q C -1.778 174.236 176.000 0.024 0.000 1.021 415 Q CA -2.240 53.576 55.803 0.021 0.000 0.805 415 Q CB 1.307 30.047 28.738 0.004 0.000 1.226 415 Q HN 0.542 nan 8.270 nan 0.000 0.476 416 P HA -0.148 nan 4.420 nan 0.000 0.226 416 P C 0.818 178.132 177.300 0.023 0.000 1.146 416 P CA 1.016 64.134 63.100 0.029 0.000 0.773 416 P CB 0.291 32.009 31.700 0.030 0.000 0.772 417 S N -1.229 114.481 115.700 0.017 0.000 2.558 417 S HA 0.258 4.729 4.470 0.001 0.000 0.217 417 S C 1.736 176.342 174.600 0.011 0.000 0.975 417 S CA 0.300 58.509 58.200 0.014 0.000 0.912 417 S CB -0.504 62.701 63.200 0.008 0.000 0.776 417 S HN 0.121 nan 8.310 nan 0.000 0.526 418 A N 1.058 123.884 122.820 0.010 0.000 2.379 418 A HA 0.492 4.812 4.320 0.001 0.000 0.236 418 A C 0.621 178.214 177.584 0.016 0.000 1.272 418 A CA -0.442 51.598 52.037 0.005 0.000 0.886 418 A CB -0.185 18.812 19.000 -0.005 0.000 0.962 418 A HN 0.514 nan 8.150 nan 0.000 0.504 419 L N 1.315 122.553 121.223 0.026 0.000 2.485 419 L HA 0.084 4.425 4.340 0.001 0.000 0.275 419 L C 0.245 177.144 176.870 0.047 0.000 1.207 419 L CA 0.023 54.884 54.840 0.034 0.000 0.855 419 L CB 0.525 42.604 42.059 0.033 0.000 1.114 419 L HN 0.422 nan 8.230 nan 0.000 0.485 420 E N 0.851 121.083 120.200 0.052 0.000 2.391 420 E HA 0.083 4.433 4.350 0.001 0.000 0.255 420 E C -0.494 176.171 176.600 0.108 0.000 1.187 420 E CA -0.217 56.231 56.400 0.081 0.000 0.941 420 E CB 0.284 30.028 29.700 0.074 0.000 1.010 420 E HN 0.367 nan 8.360 nan 0.000 0.458 421 H N -0.358 118.748 119.070 0.060 0.000 2.646 421 H HA 0.302 4.858 4.556 0.001 0.000 0.325 421 H C -0.786 174.598 175.328 0.093 0.000 1.075 421 H CA 0.009 56.101 56.048 0.074 0.000 1.421 421 H CB 0.675 30.489 29.762 0.087 0.000 1.461 421 H HN 0.198 nan 8.280 nan 0.000 0.525 422 S N 4.927 120.326 115.700 -0.501 0.000 2.508 422 S HA 0.485 4.955 4.470 0.001 0.000 0.284 422 S C -0.467 173.919 174.600 -0.358 0.000 1.192 422 S CA -0.676 57.350 58.200 -0.290 0.000 1.070 422 S CB 0.202 63.316 63.200 -0.143 0.000 1.004 422 S HN 0.559 nan 8.310 nan 0.000 0.493 423 I N 2.679 123.201 120.570 -0.080 0.000 2.608 423 I HA 0.348 4.518 4.170 0.001 0.000 0.295 423 I C -0.175 175.899 176.117 -0.072 0.000 1.049 423 I CA -0.742 60.502 61.300 -0.093 0.000 1.063 423 I CB 1.943 39.881 38.000 -0.104 0.000 1.248 423 I HN 0.347 nan 8.210 nan 0.000 0.424 424 Q N 4.786 124.483 119.800 -0.172 0.000 2.349 424 Q HA 0.342 4.683 4.340 0.001 0.000 0.254 424 Q C -1.718 174.161 176.000 -0.201 0.000 0.980 424 Q CA -0.178 55.569 55.803 -0.093 0.000 0.924 424 Q CB 0.969 29.668 28.738 -0.064 0.000 1.209 424 Q HN 0.424 nan 8.270 nan 0.000 0.445 425 Y N 0.337 120.623 120.300 -0.024 0.000 2.528 425 Y HA 0.495 5.046 4.550 0.001 0.000 0.335 425 Y C 0.390 176.284 175.900 -0.010 0.000 1.093 425 Y CA -0.550 57.536 58.100 -0.023 0.000 1.134 425 Y CB 2.246 40.690 38.460 -0.027 0.000 1.253 425 Y HN 0.473 nan 8.280 nan 0.000 0.478 426 S N 0.193 115.987 115.700 0.157 0.000 2.547 426 S HA 0.809 5.280 4.470 0.001 0.000 0.270 426 S C -0.692 173.961 174.600 0.088 0.000 1.150 426 S CA 0.194 58.452 58.200 0.096 0.000 0.850 426 S CB 1.433 64.665 63.200 0.053 0.000 1.118 426 S HN 1.478 nan 8.310 nan 0.000 0.461 427 G N 2.426 111.280 108.800 0.090 0.000 2.353 427 G HA2 0.169 4.129 3.960 0.001 0.000 0.424 427 G HA3 0.169 4.129 3.960 0.001 0.000 0.424 427 G C -1.784 173.212 174.900 0.161 0.000 1.320 427 G CA -0.827 44.342 45.100 0.115 0.000 0.995 427 G HN 0.783 nan 8.290 nan 0.000 0.580 428 E N -1.099 119.247 120.200 0.244 0.000 2.366 428 E HA 0.441 4.791 4.350 0.001 0.000 0.266 428 E C -0.074 176.646 176.600 0.201 0.000 1.051 428 E CA -0.612 55.902 56.400 0.191 0.000 0.884 428 E CB 2.002 31.788 29.700 0.143 0.000 1.006 428 E HN 0.339 nan 8.360 nan 0.000 0.417 429 V N 3.897 123.847 119.914 0.060 0.000 2.322 429 V HA 0.270 4.391 4.120 0.001 0.000 0.258 429 V C -0.007 176.018 176.094 -0.115 0.000 1.074 429 V CA -0.007 62.300 62.300 0.013 0.000 0.909 429 V CB -0.985 30.839 31.823 0.001 0.000 1.090 429 V HN 0.649 nan 8.190 nan 0.000 0.486 430 R N 3.101 123.431 120.500 -0.283 0.000 2.781 430 R HA 0.660 5.001 4.340 0.001 0.000 0.268 430 R C -0.810 175.195 176.300 -0.491 0.000 1.047 430 R CA -1.230 54.618 56.100 -0.420 0.000 0.925 430 R CB 1.498 31.470 30.300 -0.546 0.000 1.246 430 R HN 0.216 nan 8.270 nan 0.000 0.456 431 R N 0.927 121.211 120.500 -0.361 0.000 2.408 431 R HA 0.253 4.594 4.340 0.001 0.000 0.308 431 R C -0.950 175.223 176.300 -0.212 0.000 1.210 431 R CA -0.250 55.728 56.100 -0.203 0.000 1.115 431 R CB -0.025 30.216 30.300 -0.098 0.000 1.127 431 R HN 0.279 nan 8.270 nan 0.000 0.523 432 F N 1.832 121.793 119.950 0.018 0.000 2.506 432 F HA 0.023 4.551 4.527 0.001 0.000 0.371 432 F C 1.426 177.245 175.800 0.031 0.000 1.078 432 F CA -0.225 57.791 58.000 0.025 0.000 1.195 432 F CB 0.215 39.234 39.000 0.031 0.000 1.099 432 F HN 0.388 nan 8.300 nan 0.000 0.548 433 N N 2.201 121.009 118.700 0.180 0.000 2.468 433 N HA -0.017 4.724 4.740 0.001 0.000 0.265 433 N C 0.333 175.920 175.510 0.128 0.000 1.199 433 N CA 0.316 53.438 53.050 0.120 0.000 0.928 433 N CB 0.695 39.231 38.487 0.083 0.000 1.059 433 N HN 0.784 nan 8.380 nan 0.000 0.467 434 T N 0.439 115.057 114.554 0.107 0.000 3.252 434 T HA 0.296 4.647 4.350 0.001 0.000 0.286 434 T C 1.252 175.996 174.700 0.074 0.000 1.013 434 T CA -0.276 61.883 62.100 0.098 0.000 0.914 434 T CB 0.521 69.453 68.868 0.107 0.000 1.131 434 T HN 0.445 nan 8.240 nan 0.000 0.529 435 A N 2.651 125.507 122.820 0.060 0.000 1.969 435 A HA 0.029 4.349 4.320 0.001 0.000 0.218 435 A C 1.776 179.378 177.584 0.031 0.000 1.169 435 A CA 0.719 52.779 52.037 0.037 0.000 0.635 435 A CB -0.288 18.727 19.000 0.025 0.000 0.810 435 A HN 0.545 nan 8.150 nan 0.000 0.445 436 N N 0.736 119.461 118.700 0.041 0.000 2.380 436 N HA 0.086 4.827 4.740 0.001 0.000 0.255 436 N C -1.047 174.495 175.510 0.053 0.000 1.158 436 N CA -0.011 53.061 53.050 0.037 0.000 0.878 436 N CB 0.427 38.935 38.487 0.034 0.000 1.138 436 N HN 0.245 nan 8.380 nan 0.000 0.509 437 D N 1.610 122.048 120.400 0.064 0.000 2.977 437 D HA 0.002 4.642 4.640 0.001 0.000 0.241 437 D C -0.415 175.944 176.300 0.098 0.000 1.206 437 D CA 0.408 54.461 54.000 0.088 0.000 0.902 437 D CB -0.536 40.323 40.800 0.098 0.000 1.131 437 D HN 0.147 nan 8.370 nan 0.000 0.447 438 D N 0.415 120.865 120.400 0.083 0.000 4.844 438 D HA -0.202 4.439 4.640 0.001 0.000 0.239 438 D C -0.629 175.691 176.300 0.033 0.000 1.115 438 D CA 0.398 54.449 54.000 0.085 0.000 1.241 438 D CB -1.087 39.824 40.800 0.184 0.000 0.748 438 D HN 0.408 nan 8.370 nan 0.000 0.368 439 N N 1.832 120.538 118.700 0.010 0.000 2.275 439 N HA 0.243 4.983 4.740 0.001 0.000 0.236 439 N C 1.205 176.694 175.510 -0.035 0.000 1.154 439 N CA 0.224 53.262 53.050 -0.019 0.000 0.866 439 N CB 1.194 39.664 38.487 -0.027 0.000 1.093 439 N HN 0.327 nan 8.380 nan 0.000 0.515 440 V N -5.406 114.497 119.914 -0.019 0.000 3.229 440 V HA 0.159 4.280 4.120 0.001 0.000 0.239 440 V C 1.767 177.859 176.094 -0.003 0.000 1.390 440 V CA 0.326 62.620 62.300 -0.010 0.000 1.231 440 V CB -0.102 31.729 31.823 0.014 0.000 1.025 440 V HN -0.037 nan 8.190 nan 0.000 0.461 441 T N 1.001 115.568 114.554 0.021 0.000 2.570 441 T HA -0.313 4.038 4.350 0.001 0.000 0.266 441 T C 1.895 176.599 174.700 0.007 0.000 1.071 441 T CA 2.914 65.049 62.100 0.058 0.000 1.172 441 T CB -0.504 68.465 68.868 0.168 0.000 0.864 441 T HN 0.596 nan 8.240 nan 0.000 0.421 442 Q N 0.014 119.748 119.800 -0.111 0.000 2.291 442 Q HA -0.043 4.298 4.340 0.001 0.000 0.205 442 Q C 2.462 178.288 176.000 -0.289 0.000 0.970 442 Q CA 0.762 56.471 55.803 -0.157 0.000 0.876 442 Q CB -0.136 28.483 28.738 -0.197 0.000 0.935 442 Q HN 0.405 nan 8.270 nan 0.000 0.455 443 V N 0.242 119.965 119.914 -0.319 0.000 2.407 443 V HA -0.213 3.907 4.120 0.001 0.000 0.245 443 V C 2.219 178.360 176.094 0.078 0.000 1.041 443 V CA 1.811 63.960 62.300 -0.253 0.000 1.040 443 V CB -0.505 31.236 31.823 -0.137 0.000 0.671 443 V HN 0.287 nan 8.190 nan 0.000 0.455 444 R N 1.183 121.742 120.500 0.098 0.000 2.120 444 R HA -0.120 4.221 4.340 0.001 0.000 0.234 444 R C 2.112 178.528 176.300 0.194 0.000 1.123 444 R CA 1.732 57.948 56.100 0.194 0.000 0.975 444 R CB -0.489 29.911 30.300 0.166 0.000 0.866 444 R HN 0.440 nan 8.270 nan 0.000 0.446 445 A N 0.010 122.913 122.820 0.138 0.000 1.968 445 A HA -0.096 4.225 4.320 0.001 0.000 0.217 445 A C 1.913 179.582 177.584 0.142 0.000 1.169 445 A CA 0.962 53.075 52.037 0.127 0.000 0.638 445 A CB -0.663 18.409 19.000 0.119 0.000 0.812 445 A HN 0.542 nan 8.150 nan 0.000 0.446 446 F N -0.956 119.006 119.950 0.021 0.000 2.098 446 F HA -0.131 4.396 4.527 0.001 0.000 0.294 446 F C 2.112 177.920 175.800 0.013 0.000 1.107 446 F CA 1.731 59.752 58.000 0.034 0.000 1.234 446 F CB -0.707 38.319 39.000 0.043 0.000 1.002 446 F HN 0.347 nan 8.300 nan 0.000 0.472 447 Y N 0.348 120.591 120.300 -0.095 0.000 2.151 447 Y HA -0.265 4.286 4.550 0.001 0.000 0.284 447 Y C 1.854 177.556 175.900 -0.331 0.000 1.166 447 Y CA 2.223 60.132 58.100 -0.320 0.000 1.163 447 Y CB -0.444 37.825 38.460 -0.319 0.000 0.974 447 Y HN -0.006 nan 8.280 nan 0.000 0.511 448 V N 0.473 120.277 119.914 -0.184 0.000 2.388 448 V HA -0.237 3.884 4.120 0.001 0.000 0.217 448 V C 1.659 177.614 176.094 -0.232 0.000 1.085 448 V CA 1.772 63.936 62.300 -0.227 0.000 1.092 448 V CB -0.966 30.844 31.823 -0.022 0.000 0.695 448 V HN 0.328 nan 8.190 nan 0.000 0.482 449 N N 0.564 119.192 118.700 -0.121 0.000 2.094 449 N HA -0.188 4.553 4.740 0.001 0.000 0.191 449 N C 1.563 176.980 175.510 -0.156 0.000 1.023 449 N CA 1.687 54.672 53.050 -0.108 0.000 0.857 449 N CB -0.604 37.861 38.487 -0.037 0.000 1.013 449 N HN 0.334 nan 8.380 nan 0.000 0.426 450 V N 0.930 120.722 119.914 -0.203 0.000 2.237 450 V HA -0.158 3.962 4.120 0.001 0.000 0.245 450 V C 1.263 177.142 176.094 -0.357 0.000 1.046 450 V CA 1.421 63.562 62.300 -0.266 0.000 1.007 450 V CB -0.675 30.915 31.823 -0.387 0.000 0.638 450 V HN 0.146 nan 8.190 nan 0.000 0.445 451 L N 0.219 121.127 121.223 -0.525 0.000 2.567 451 L HA 0.382 4.723 4.340 0.001 0.000 0.238 451 L C 0.207 176.869 176.870 -0.347 0.000 1.168 451 L CA -0.188 54.380 54.840 -0.452 0.000 0.817 451 L CB 0.152 41.871 42.059 -0.566 0.000 1.409 451 L HN 0.518 nan 8.230 nan 0.000 0.502 452 N N -2.547 115.976 118.700 -0.296 0.000 3.439 452 N HA 0.225 4.965 4.740 0.001 0.000 0.343 452 N C 0.336 175.706 175.510 -0.234 0.000 1.597 452 N CA -0.726 52.182 53.050 -0.237 0.000 0.733 452 N CB 0.121 38.510 38.487 -0.162 0.000 1.973 452 N HN 0.330 nan 8.380 nan 0.000 0.646 453 E N 0.132 120.231 120.200 -0.168 0.000 2.013 453 E HA -0.165 4.186 4.350 0.001 0.000 0.202 453 E C 1.187 177.725 176.600 -0.103 0.000 1.018 453 E CA 1.541 57.862 56.400 -0.131 0.000 0.834 453 E CB -0.433 29.213 29.700 -0.089 0.000 0.770 453 E HN 0.570 nan 8.360 nan 0.000 0.459 454 E N 0.395 120.545 120.200 -0.084 0.000 2.037 454 E HA -0.285 4.065 4.350 0.001 0.000 0.214 454 E C 2.214 178.773 176.600 -0.069 0.000 1.041 454 E CA 1.786 58.150 56.400 -0.059 0.000 0.872 454 E CB -0.572 29.094 29.700 -0.056 0.000 0.785 454 E HN 0.371 nan 8.360 nan 0.000 0.476 455 Q N 0.332 120.070 119.800 -0.104 0.000 2.096 455 Q HA -0.217 4.124 4.340 0.001 0.000 0.208 455 Q C 2.335 178.261 176.000 -0.123 0.000 0.993 455 Q CA 2.003 57.737 55.803 -0.115 0.000 0.862 455 Q CB -0.233 28.403 28.738 -0.171 0.000 0.915 455 Q HN 0.178 nan 8.270 nan 0.000 0.416 456 R N 0.412 120.793 120.500 -0.198 0.000 2.097 456 R HA -0.173 4.167 4.340 0.001 0.000 0.236 456 R C 2.351 178.618 176.300 -0.054 0.000 1.135 456 R CA 1.719 57.690 56.100 -0.215 0.000 0.934 456 R CB -0.270 29.815 30.300 -0.360 0.000 0.846 456 R HN 0.128 nan 8.270 nan 0.000 0.431 457 K N 0.807 121.211 120.400 0.005 0.000 2.020 457 K HA -0.231 4.089 4.320 0.001 0.000 0.212 457 K C 2.134 178.718 176.600 -0.028 0.000 1.050 457 K CA 1.736 58.064 56.287 0.068 0.000 0.929 457 K CB -0.155 32.423 32.500 0.129 0.000 0.714 457 K HN 0.054 nan 8.250 nan 0.000 0.443 458 R N 0.455 120.953 120.500 -0.004 0.000 2.120 458 R HA -0.134 4.206 4.340 0.001 0.000 0.234 458 R C 2.473 178.796 176.300 0.038 0.000 1.123 458 R CA 1.263 57.373 56.100 0.017 0.000 0.975 458 R CB -0.224 30.086 30.300 0.017 0.000 0.866 458 R HN 0.278 nan 8.270 nan 0.000 0.446 459 L N -0.384 120.860 121.223 0.036 0.000 2.044 459 L HA -0.135 4.205 4.340 0.001 0.000 0.205 459 L C 2.009 178.915 176.870 0.060 0.000 1.075 459 L CA 1.693 56.601 54.840 0.113 0.000 0.747 459 L CB -0.649 41.500 42.059 0.150 0.000 0.903 459 L HN 0.133 nan 8.230 nan 0.000 0.435 460 C N 0.013 119.276 119.300 -0.061 0.000 2.425 460 C HA -0.132 4.328 4.460 0.001 0.000 0.277 460 C C 2.622 177.491 174.990 -0.202 0.000 1.280 460 C CA 1.068 59.949 59.018 -0.229 0.000 1.744 460 C CB -0.858 26.508 27.740 -0.624 0.000 1.989 460 C HN 0.654 nan 8.230 nan 0.000 0.491 461 E N 0.957 121.086 120.200 -0.119 0.000 2.007 461 E HA -0.156 4.194 4.350 0.001 0.000 0.194 461 E C 2.032 178.664 176.600 0.053 0.000 0.999 461 E CA 1.251 57.649 56.400 -0.003 0.000 0.811 461 E CB -0.120 29.602 29.700 0.036 0.000 0.762 461 E HN 0.522 nan 8.360 nan 0.000 0.450 462 N N 0.460 119.220 118.700 0.099 0.000 2.091 462 N HA -0.205 4.535 4.740 0.001 0.000 0.193 462 N C 1.948 177.567 175.510 0.181 0.000 1.021 462 N CA 1.200 54.377 53.050 0.212 0.000 0.862 462 N CB -0.294 38.397 38.487 0.340 0.000 1.018 462 N HN 0.230 nan 8.380 nan 0.000 0.429 463 I N 1.212 121.748 120.570 -0.057 0.000 2.090 463 I HA -0.249 3.922 4.170 0.001 0.000 0.236 463 I C 2.426 178.411 176.117 -0.220 0.000 1.064 463 I CA 1.159 62.217 61.300 -0.402 0.000 1.324 463 I CB -0.504 37.203 38.000 -0.488 0.000 1.044 463 I HN 0.056 nan 8.210 nan 0.000 0.399 464 A N 1.032 123.746 122.820 -0.178 0.000 1.958 464 A HA -0.234 4.087 4.320 0.001 0.000 0.221 464 A C 2.381 179.966 177.584 0.001 0.000 1.178 464 A CA 2.198 54.197 52.037 -0.063 0.000 0.642 464 A CB -1.623 17.428 19.000 0.086 0.000 0.816 464 A HN 0.557 nan 8.150 nan 0.000 0.453 465 G N -1.991 106.811 108.800 0.003 0.000 2.450 465 G HA2 -0.272 3.688 3.960 0.001 0.000 0.220 465 G HA3 -0.272 3.688 3.960 0.001 0.000 0.220 465 G C 1.549 176.453 174.900 0.007 0.000 1.130 465 G CA 1.326 46.355 45.100 -0.117 0.000 0.760 465 G HN 0.820 nan 8.290 nan 0.000 0.557 466 H N -0.824 118.269 119.070 0.038 0.000 2.361 466 H HA 0.112 4.668 4.556 0.001 0.000 0.308 466 H C 2.400 177.792 175.328 0.106 0.000 1.053 466 H CA 0.456 56.622 56.048 0.197 0.000 1.377 466 H CB 0.153 30.233 29.762 0.530 0.000 1.434 466 H HN 0.192 nan 8.280 nan 0.000 0.548 467 L N 2.712 123.780 121.223 -0.259 0.000 2.349 467 L HA -0.173 4.168 4.340 0.001 0.000 0.220 467 L C 2.173 178.742 176.870 -0.500 0.000 1.130 467 L CA 1.721 56.001 54.840 -0.934 0.000 0.791 467 L CB -0.460 40.848 42.059 -1.251 0.000 0.918 467 L HN 0.337 nan 8.230 nan 0.000 0.444 468 K N -1.866 118.396 120.400 -0.230 0.000 2.148 468 K HA -0.102 4.218 4.320 0.001 0.000 0.204 468 K C 1.205 177.755 176.600 -0.082 0.000 1.050 468 K CA 1.568 57.791 56.287 -0.106 0.000 0.942 468 K CB -0.534 31.950 32.500 -0.026 0.000 0.724 468 K HN 0.196 nan 8.250 nan 0.000 0.446 469 D N 1.115 121.478 120.400 -0.062 0.000 2.338 469 D HA 0.112 4.752 4.640 0.001 0.000 0.239 469 D C -0.120 176.175 176.300 -0.008 0.000 1.095 469 D CA 0.440 54.437 54.000 -0.005 0.000 0.888 469 D CB 0.201 41.036 40.800 0.059 0.000 0.899 469 D HN 0.450 nan 8.370 nan 0.000 0.525 470 A N 0.026 122.802 122.820 -0.074 0.000 2.294 470 A HA 0.380 4.700 4.320 0.001 0.000 0.330 470 A C 0.416 177.953 177.584 -0.078 0.000 1.133 470 A CA -0.589 51.408 52.037 -0.066 0.000 0.836 470 A CB 1.185 20.110 19.000 -0.125 0.000 1.190 470 A HN -0.023 nan 8.150 nan 0.000 0.492 471 Q N -0.084 119.677 119.800 -0.065 0.000 2.428 471 Q HA 0.030 4.370 4.340 0.001 0.000 0.276 471 Q C 0.649 176.596 176.000 -0.089 0.000 1.059 471 Q CA -0.159 55.635 55.803 -0.015 0.000 0.923 471 Q CB 0.367 29.180 28.738 0.125 0.000 1.283 471 Q HN 0.654 nan 8.270 nan 0.000 0.447 472 I N 1.563 122.148 120.570 0.024 0.000 2.127 472 I HA -0.340 3.831 4.170 0.001 0.000 0.241 472 I C 1.869 177.986 176.117 0.001 0.000 1.075 472 I CA 1.538 62.846 61.300 0.013 0.000 1.334 472 I CB -0.623 37.417 38.000 0.065 0.000 1.040 472 I HN 0.771 nan 8.210 nan 0.000 0.405 473 F N 0.260 120.212 119.950 0.003 0.000 2.192 473 F HA -0.208 4.320 4.527 0.001 0.000 0.301 473 F C 2.182 177.992 175.800 0.015 0.000 1.079 473 F CA 1.543 59.548 58.000 0.009 0.000 1.303 473 F CB -1.093 37.916 39.000 0.014 0.000 1.024 473 F HN 0.030 nan 8.300 nan 0.000 0.494 474 I N 0.292 120.235 120.570 -1.044 0.000 2.406 474 I HA -0.202 3.969 4.170 0.001 0.000 0.249 474 I C 2.587 178.516 176.117 -0.314 0.000 1.122 474 I CA 1.051 61.891 61.300 -0.766 0.000 1.431 474 I CB -0.555 37.022 38.000 -0.706 0.000 1.087 474 I HN 0.272 nan 8.210 nan 0.000 0.424 475 Q N 0.702 120.341 119.800 -0.268 0.000 2.096 475 Q HA -0.218 4.123 4.340 0.001 0.000 0.204 475 Q C 2.210 178.135 176.000 -0.125 0.000 0.982 475 Q CA 1.346 57.025 55.803 -0.206 0.000 0.850 475 Q CB 0.010 28.648 28.738 -0.166 0.000 0.901 475 Q HN 0.431 nan 8.270 nan 0.000 0.422 476 K N 0.934 121.286 120.400 -0.080 0.000 1.985 476 K HA -0.158 4.162 4.320 0.001 0.000 0.210 476 K C 2.003 178.590 176.600 -0.021 0.000 1.047 476 K CA 1.044 57.314 56.287 -0.029 0.000 0.932 476 K CB -0.329 32.180 32.500 0.016 0.000 0.716 476 K HN 0.119 nan 8.250 nan 0.000 0.439 477 K N 0.686 121.075 120.400 -0.020 0.000 2.044 477 K HA -0.187 4.134 4.320 0.001 0.000 0.210 477 K C 2.279 178.864 176.600 -0.026 0.000 1.049 477 K CA 1.520 57.802 56.287 -0.009 0.000 0.927 477 K CB -0.223 32.280 32.500 0.005 0.000 0.713 477 K HN 0.204 nan 8.250 nan 0.000 0.443 478 A N 0.681 123.486 122.820 -0.026 0.000 1.851 478 A HA -0.181 4.140 4.320 0.001 0.000 0.216 478 A C 2.294 179.902 177.584 0.040 0.000 1.195 478 A CA 1.989 54.016 52.037 -0.018 0.000 0.622 478 A CB -0.949 18.057 19.000 0.009 0.000 0.831 478 A HN 0.130 nan 8.150 nan 0.000 0.444 479 V N 0.312 120.278 119.914 0.086 0.000 2.324 479 V HA -0.345 3.776 4.120 0.001 0.000 0.250 479 V C 2.547 178.675 176.094 0.058 0.000 1.060 479 V CA 2.535 64.899 62.300 0.107 0.000 1.042 479 V CB -0.750 31.073 31.823 0.000 0.000 0.650 479 V HN 0.588 nan 8.190 nan 0.000 0.450 480 K N -0.048 120.356 120.400 0.006 0.000 2.020 480 K HA -0.243 4.078 4.320 0.001 0.000 0.212 480 K C 2.117 178.695 176.600 -0.038 0.000 1.050 480 K CA 1.960 58.241 56.287 -0.010 0.000 0.929 480 K CB -0.283 32.209 32.500 -0.013 0.000 0.714 480 K HN 0.482 nan 8.250 nan 0.000 0.443 481 N N 0.188 118.829 118.700 -0.099 0.000 2.104 481 N HA -0.161 4.580 4.740 0.001 0.000 0.190 481 N C 1.793 177.172 175.510 -0.218 0.000 1.024 481 N CA 1.260 54.199 53.050 -0.185 0.000 0.853 481 N CB -0.437 37.870 38.487 -0.299 0.000 1.008 481 N HN 0.099 nan 8.380 nan 0.000 0.424 482 F N 1.726 121.556 119.950 -0.200 0.000 2.102 482 F HA -0.111 4.416 4.527 0.001 0.000 0.298 482 F C 2.613 178.288 175.800 -0.209 0.000 1.105 482 F CA 1.043 58.826 58.000 -0.362 0.000 1.239 482 F CB -1.137 37.533 39.000 -0.550 0.000 0.991 482 F HN -0.005 nan 8.300 nan 0.000 0.474 483 T N -0.160 114.435 114.554 0.068 0.000 2.685 483 T HA -0.227 4.124 4.350 0.001 0.000 0.268 483 T C 1.842 176.570 174.700 0.048 0.000 1.034 483 T CA 1.699 63.832 62.100 0.055 0.000 1.149 483 T CB -0.334 68.552 68.868 0.030 0.000 0.860 483 T HN 0.290 nan 8.240 nan 0.000 0.449 484 E N 0.553 120.764 120.200 0.017 0.000 2.070 484 E HA -0.133 4.218 4.350 0.001 0.000 0.197 484 E C 2.455 179.078 176.600 0.038 0.000 1.004 484 E CA 1.196 57.601 56.400 0.009 0.000 0.805 484 E CB -0.588 29.102 29.700 -0.017 0.000 0.744 484 E HN 0.352 nan 8.360 nan 0.000 0.451 485 V N -0.276 119.682 119.914 0.075 0.000 2.282 485 V HA -0.202 3.918 4.120 0.001 0.000 0.249 485 V C 0.991 177.205 176.094 0.200 0.000 1.057 485 V CA 2.038 64.428 62.300 0.151 0.000 1.032 485 V CB -0.472 31.528 31.823 0.295 0.000 0.645 485 V HN 0.344 nan 8.190 nan 0.000 0.447 486 H N -1.991 117.131 119.070 0.088 0.000 3.140 486 H HA 0.228 4.785 4.556 0.001 0.000 0.336 486 H C -2.260 173.108 175.328 0.067 0.000 1.142 486 H CA -1.013 55.077 56.048 0.069 0.000 1.308 486 H CB 2.248 32.033 29.762 0.038 0.000 1.970 486 H HN -0.210 nan 8.280 nan 0.000 0.521 487 P HA -0.202 nan 4.420 nan 0.000 0.215 487 P C 0.574 178.024 177.300 0.250 0.000 1.157 487 P CA 1.554 64.747 63.100 0.155 0.000 0.874 487 P CB 0.403 32.146 31.700 0.071 0.000 0.790 488 D N -1.896 118.774 120.400 0.451 0.000 2.264 488 D HA -0.163 4.478 4.640 0.001 0.000 0.208 488 D C 1.964 178.422 176.300 0.262 0.000 0.966 488 D CA 0.745 54.922 54.000 0.294 0.000 0.864 488 D CB -0.899 40.059 40.800 0.263 0.000 0.933 488 D HN 0.165 nan 8.370 nan 0.000 0.499 489 Y N 1.971 122.227 120.300 -0.073 0.000 2.163 489 Y HA -0.040 4.510 4.550 0.001 0.000 0.288 489 Y C 2.384 178.179 175.900 -0.174 0.000 1.136 489 Y CA 1.460 59.341 58.100 -0.366 0.000 1.147 489 Y CB -0.714 37.335 38.460 -0.684 0.000 0.987 489 Y HN -0.035 nan 8.280 nan 0.000 0.509 490 G N -0.582 108.236 108.800 0.031 0.000 2.414 490 G HA2 -0.231 3.730 3.960 0.001 0.000 0.215 490 G HA3 -0.231 3.730 3.960 0.001 0.000 0.215 490 G C 1.885 176.772 174.900 -0.022 0.000 1.188 490 G CA 1.646 46.718 45.100 -0.048 0.000 0.783 490 G HN 0.490 nan 8.290 nan 0.000 0.537 491 S N 0.135 115.861 115.700 0.044 0.000 2.359 491 S HA -0.297 4.173 4.470 0.001 0.000 0.223 491 S C 1.986 176.624 174.600 0.064 0.000 1.039 491 S CA 1.809 60.033 58.200 0.040 0.000 1.042 491 S CB -1.102 62.128 63.200 0.049 0.000 0.915 491 S HN 0.653 nan 8.310 nan 0.000 0.439 492 H N 1.130 120.192 119.070 -0.013 0.000 2.353 492 H HA -0.068 4.488 4.556 0.001 0.000 0.298 492 H C 1.995 177.277 175.328 -0.077 0.000 1.103 492 H CA 1.749 57.785 56.048 -0.020 0.000 1.293 492 H CB -0.191 29.595 29.762 0.040 0.000 1.372 492 H HN 0.401 nan 8.280 nan 0.000 0.501 493 I N 0.250 120.801 120.570 -0.030 0.000 2.286 493 I HA -0.244 3.926 4.170 0.001 0.000 0.245 493 I C 2.635 178.674 176.117 -0.130 0.000 1.104 493 I CA 0.723 61.903 61.300 -0.200 0.000 1.397 493 I CB -0.220 37.505 38.000 -0.460 0.000 1.072 493 I HN 0.352 nan 8.210 nan 0.000 0.417 494 Q N 0.776 120.520 119.800 -0.093 0.000 2.096 494 Q HA -0.216 4.125 4.340 0.001 0.000 0.204 494 Q C 2.321 178.280 176.000 -0.068 0.000 0.982 494 Q CA 2.096 57.855 55.803 -0.073 0.000 0.850 494 Q CB -0.430 28.282 28.738 -0.044 0.000 0.901 494 Q HN 0.572 nan 8.270 nan 0.000 0.422 495 A N 0.621 123.417 122.820 -0.041 0.000 1.841 495 A HA -0.187 4.134 4.320 0.001 0.000 0.216 495 A C 2.307 179.821 177.584 -0.117 0.000 1.199 495 A CA 1.532 53.537 52.037 -0.053 0.000 0.621 495 A CB -1.029 17.964 19.000 -0.011 0.000 0.835 495 A HN 0.384 nan 8.150 nan 0.000 0.445 496 L N -0.492 120.666 121.223 -0.109 0.000 2.013 496 L HA -0.247 4.093 4.340 0.001 0.000 0.212 496 L C 2.686 179.293 176.870 -0.439 0.000 1.073 496 L CA 1.320 55.998 54.840 -0.270 0.000 0.753 496 L CB -0.612 41.383 42.059 -0.107 0.000 0.890 496 L HN 0.422 nan 8.230 nan 0.000 0.432 497 L N -0.557 120.558 121.223 -0.181 0.000 1.990 497 L HA -0.291 4.049 4.340 0.001 0.000 0.213 497 L C 2.355 179.151 176.870 -0.124 0.000 1.072 497 L CA 1.475 56.266 54.840 -0.082 0.000 0.755 497 L CB -0.823 41.190 42.059 -0.076 0.000 0.889 497 L HN 0.332 nan 8.230 nan 0.000 0.432 498 D N 0.006 120.328 120.400 -0.130 0.000 2.149 498 D HA -0.251 4.390 4.640 0.001 0.000 0.194 498 D C 2.080 178.302 176.300 -0.130 0.000 1.001 498 D CA 1.484 55.422 54.000 -0.103 0.000 0.849 498 D CB -0.064 40.683 40.800 -0.088 0.000 0.939 498 D HN 0.192 nan 8.370 nan 0.000 0.449 499 K N -0.444 119.807 120.400 -0.248 0.000 2.001 499 K HA -0.152 4.168 4.320 0.001 0.000 0.208 499 K C 2.121 178.617 176.600 -0.172 0.000 1.048 499 K CA 1.003 57.133 56.287 -0.262 0.000 0.932 499 K CB -0.251 32.003 32.500 -0.409 0.000 0.715 499 K HN 0.104 nan 8.250 nan 0.000 0.437 500 Y N 0.750 121.039 120.300 -0.019 0.000 2.200 500 Y HA -0.096 4.454 4.550 0.001 0.000 0.290 500 Y C 2.026 177.916 175.900 -0.017 0.000 1.137 500 Y CA 0.955 59.045 58.100 -0.017 0.000 1.163 500 Y CB -0.850 37.596 38.460 -0.024 0.000 0.988 500 Y HN 0.159 nan 8.280 nan 0.000 0.518 501 N N -0.035 118.726 118.700 0.102 0.000 2.364 501 N HA -0.006 4.734 4.740 0.001 0.000 0.183 501 N C 0.449 175.977 175.510 0.030 0.000 1.022 501 N CA 0.988 54.068 53.050 0.051 0.000 0.883 501 N CB -0.125 38.371 38.487 0.015 0.000 0.965 501 N HN 0.342 nan 8.380 nan 0.000 0.438 502 A N 0.000 122.829 122.820 0.015 0.000 2.254 502 A HA 0.000 4.321 4.320 0.001 0.000 0.244 502 A CA 0.000 52.041 52.037 0.007 0.000 0.836 502 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 502 A HN 0.000 nan 8.150 nan 0.000 0.486