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 1dgb_1_B 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 QALLDKYN 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 0.000 174.627 174.600 0.045 0.000 1.055 4 S CA 0.000 58.232 58.200 0.053 0.000 1.107 4 S CB 0.000 63.223 63.200 0.038 0.000 0.593 5 R N 2.193 122.719 120.500 0.043 0.000 3.173 5 R HA 0.474 4.813 4.340 -0.003 0.000 0.225 5 R C -1.048 175.289 176.300 0.060 0.000 1.587 5 R CA -0.343 55.781 56.100 0.040 0.000 1.033 5 R CB -0.050 30.264 30.300 0.023 0.000 1.804 5 R HN 0.420 nan 8.270 nan 0.000 0.526 6 D N 0.977 121.413 120.400 0.060 0.000 2.414 6 D HA 0.004 4.643 4.640 -0.003 0.000 0.242 6 D C -1.851 174.520 176.300 0.119 0.000 1.129 6 D CA -1.277 52.775 54.000 0.087 0.000 0.885 6 D CB 0.833 41.680 40.800 0.078 0.000 1.198 6 D HN 0.079 nan 8.370 nan 0.000 0.437 7 P HA -0.230 nan 4.420 nan 0.000 0.218 7 P C 1.328 178.809 177.300 0.302 0.000 1.152 7 P CA 2.629 65.902 63.100 0.287 0.000 0.857 7 P CB 0.062 31.945 31.700 0.305 0.000 0.787 8 A N -0.077 122.897 122.820 0.258 0.000 1.858 8 A HA -0.211 4.108 4.320 -0.003 0.000 0.216 8 A C 2.386 179.933 177.584 -0.062 0.000 1.190 8 A CA 2.547 54.592 52.037 0.013 0.000 0.617 8 A CB -1.676 17.284 19.000 -0.066 0.000 0.827 8 A HN 0.350 nan 8.150 nan 0.000 0.443 9 S N -0.173 115.516 115.700 -0.019 0.000 2.419 9 S HA -0.128 4.340 4.470 -0.003 0.000 0.233 9 S C 0.843 175.407 174.600 -0.061 0.000 1.016 9 S CA 1.325 59.501 58.200 -0.041 0.000 0.974 9 S CB -0.377 62.812 63.200 -0.017 0.000 0.786 9 S HN 0.507 nan 8.310 nan 0.000 0.492 10 D N 1.071 121.426 120.400 -0.075 0.000 2.319 10 D HA 0.059 4.698 4.640 -0.003 0.000 0.230 10 D C 1.803 177.932 176.300 -0.286 0.000 1.094 10 D CA 0.039 53.907 54.000 -0.221 0.000 0.856 10 D CB -0.215 40.374 40.800 -0.352 0.000 0.915 10 D HN 0.388 nan 8.370 nan 0.000 0.517 11 Q N 0.756 120.503 119.800 -0.088 0.000 1.978 11 Q HA -0.219 4.120 4.340 -0.003 0.000 0.211 11 Q C 1.929 177.962 176.000 0.055 0.000 1.013 11 Q CA 1.466 57.283 55.803 0.023 0.000 0.869 11 Q CB -0.224 28.503 28.738 -0.018 0.000 0.953 11 Q HN 0.332 nan 8.270 nan 0.000 0.415 12 M N 0.065 119.669 119.600 0.007 0.000 2.149 12 M HA -0.231 4.247 4.480 -0.003 0.000 0.261 12 M C 2.255 178.630 176.300 0.125 0.000 1.064 12 M CA 1.847 57.180 55.300 0.054 0.000 1.102 12 M CB -0.324 32.264 32.600 -0.020 0.000 1.369 12 M HN 0.193 nan 8.290 nan 0.000 0.408 13 Q N 0.242 120.047 119.800 0.008 0.000 2.061 13 Q HA -0.207 4.132 4.340 -0.003 0.000 0.204 13 Q C 1.803 177.874 176.000 0.118 0.000 0.984 13 Q CA 1.974 57.784 55.803 0.012 0.000 0.846 13 Q CB -0.365 28.309 28.738 -0.105 0.000 0.902 13 Q HN 0.523 nan 8.270 nan 0.000 0.421 14 H N -1.660 117.502 119.070 0.155 0.000 2.321 14 H HA -0.138 4.417 4.556 -0.002 0.000 0.300 14 H C 1.577 177.001 175.328 0.160 0.000 1.087 14 H CA 1.397 57.529 56.048 0.140 0.000 1.319 14 H CB -1.095 28.755 29.762 0.146 0.000 1.379 14 H HN 0.465 nan 8.280 nan 0.000 0.501 15 W N 2.437 123.836 121.300 0.165 0.000 2.304 15 W HA -0.250 4.408 4.660 -0.002 0.000 0.315 15 W C 2.731 179.294 176.519 0.072 0.000 1.233 15 W CA 2.537 59.942 57.345 0.101 0.000 1.261 15 W CB -0.056 29.447 29.460 0.073 0.000 1.150 15 W HN 0.110 nan 8.180 nan 0.000 0.494 16 K N 0.304 120.942 120.400 0.396 0.000 2.026 16 K HA -0.243 4.075 4.320 -0.003 0.000 0.208 16 K C 1.869 178.495 176.600 0.043 0.000 1.048 16 K CA 2.093 58.520 56.287 0.233 0.000 0.929 16 K CB -0.401 32.244 32.500 0.241 0.000 0.713 16 K HN 0.236 nan 8.250 nan 0.000 0.439 17 E N 0.457 120.703 120.200 0.078 0.000 2.077 17 E HA -0.210 4.139 4.350 -0.003 0.000 0.193 17 E C 2.158 178.740 176.600 -0.030 0.000 0.989 17 E CA 1.276 57.701 56.400 0.042 0.000 0.800 17 E CB -0.000 29.759 29.700 0.099 0.000 0.746 17 E HN 0.411 nan 8.360 nan 0.000 0.452 18 Q N 0.145 119.903 119.800 -0.070 0.000 2.297 18 Q HA -0.110 4.229 4.340 -0.003 0.000 0.208 18 Q C 1.201 177.081 176.000 -0.200 0.000 0.981 18 Q CA 0.918 56.639 55.803 -0.136 0.000 0.876 18 Q CB 0.033 28.666 28.738 -0.175 0.000 0.921 18 Q HN 0.113 nan 8.270 nan 0.000 0.446 19 R N -0.838 119.508 120.500 -0.257 0.000 2.586 19 R HA 0.284 4.623 4.340 -0.003 0.000 0.336 19 R C 1.383 177.601 176.300 -0.137 0.000 1.060 19 R CA 0.195 56.140 56.100 -0.258 0.000 1.079 19 R CB 0.444 30.469 30.300 -0.458 0.000 1.317 19 R HN 0.104 nan 8.270 nan 0.000 0.568 20 A N 1.609 124.378 122.820 -0.085 0.000 1.859 20 A HA -0.256 4.063 4.320 -0.003 0.000 0.218 20 A C 2.187 179.750 177.584 -0.034 0.000 1.209 20 A CA 2.219 54.232 52.037 -0.039 0.000 0.639 20 A CB -0.728 18.259 19.000 -0.022 0.000 0.835 20 A HN 0.401 nan 8.150 nan 0.000 0.450 21 A N -0.481 122.316 122.820 -0.039 0.000 2.248 21 A HA 0.154 4.472 4.320 -0.003 0.000 0.210 21 A C 1.080 178.644 177.584 -0.033 0.000 1.174 21 A CA 0.967 52.986 52.037 -0.031 0.000 0.750 21 A CB -0.605 18.378 19.000 -0.029 0.000 0.780 21 A HN 0.817 nan 8.150 nan 0.000 0.478 22 Q N -0.817 118.956 119.800 -0.044 0.000 2.297 22 Q HA 0.592 4.930 4.340 -0.003 0.000 0.269 22 Q C -0.563 175.423 176.000 -0.023 0.000 1.051 22 Q CA -0.994 54.786 55.803 -0.039 0.000 0.869 22 Q CB 1.267 29.971 28.738 -0.057 0.000 1.346 22 Q HN 0.153 nan 8.270 nan 0.000 0.457 23 K N 0.410 120.803 120.400 -0.012 0.000 2.218 23 K HA 0.458 4.776 4.320 -0.003 0.000 0.276 23 K C -0.576 176.033 176.600 0.015 0.000 1.022 23 K CA -0.169 56.121 56.287 0.004 0.000 0.946 23 K CB 1.020 33.523 32.500 0.005 0.000 1.000 23 K HN 0.713 nan 8.250 nan 0.000 0.468 24 A N 3.558 126.399 122.820 0.035 0.000 2.483 24 A HA 0.037 4.356 4.320 -0.003 0.000 0.238 24 A C -0.288 177.329 177.584 0.054 0.000 1.070 24 A CA -0.128 51.948 52.037 0.064 0.000 0.770 24 A CB 0.118 19.163 19.000 0.075 0.000 1.008 24 A HN 0.827 nan 8.150 nan 0.000 0.497 25 D N 0.194 120.638 120.400 0.074 0.000 2.361 25 D HA 0.270 4.909 4.640 -0.003 0.000 0.239 25 D C 0.024 176.349 176.300 0.042 0.000 1.200 25 D CA 0.145 54.179 54.000 0.055 0.000 0.915 25 D CB 0.933 41.775 40.800 0.070 0.000 1.170 25 D HN 0.190 nan 8.370 nan 0.000 0.444 26 V N 2.290 122.221 119.914 0.029 0.000 2.488 26 V HA 0.009 4.128 4.120 -0.003 0.000 0.277 26 V C 0.418 176.522 176.094 0.017 0.000 1.046 26 V CA -0.662 61.650 62.300 0.021 0.000 0.986 26 V CB 1.161 32.993 31.823 0.014 0.000 0.989 26 V HN 0.292 nan 8.190 nan 0.000 0.475 27 L N 6.978 128.210 121.223 0.014 0.000 2.410 27 L HA 0.460 4.799 4.340 -0.003 0.000 0.273 27 L C 0.512 177.383 176.870 0.001 0.000 1.144 27 L CA 0.882 55.725 54.840 0.006 0.000 0.863 27 L CB 0.604 42.665 42.059 0.003 0.000 1.140 27 L HN 0.980 nan 8.230 nan 0.000 0.463 28 T N 0.584 115.136 114.554 -0.005 0.000 2.887 28 T HA 0.717 5.066 4.350 -0.003 0.000 0.292 28 T C 0.296 174.986 174.700 -0.015 0.000 1.087 28 T CA -0.127 61.969 62.100 -0.006 0.000 1.009 28 T CB 1.207 70.072 68.868 -0.005 0.000 1.203 28 T HN 0.749 nan 8.240 nan 0.000 0.518 29 T N -1.404 113.143 114.554 -0.012 0.000 2.753 29 T HA 0.458 4.807 4.350 -0.003 0.000 0.309 29 T C 1.809 176.494 174.700 -0.025 0.000 1.043 29 T CA 0.044 62.133 62.100 -0.018 0.000 0.964 29 T CB -0.292 68.572 68.868 -0.007 0.000 1.206 29 T HN 0.949 nan 8.240 nan 0.000 0.528 30 G N -0.353 108.431 108.800 -0.027 0.000 2.421 30 G HA2 0.155 4.114 3.960 -0.003 0.000 0.217 30 G HA3 0.155 4.114 3.960 -0.003 0.000 0.217 30 G C 1.501 176.394 174.900 -0.011 0.000 1.143 30 G CA 0.400 45.483 45.100 -0.028 0.000 0.784 30 G HN 1.072 nan 8.290 nan 0.000 0.541 31 A N -0.061 122.757 122.820 -0.004 0.000 2.276 31 A HA 0.470 4.789 4.320 -0.003 0.000 0.212 31 A C 1.939 179.523 177.584 -0.000 0.000 1.230 31 A CA 1.170 53.208 52.037 0.001 0.000 0.844 31 A CB -0.682 18.321 19.000 0.005 0.000 0.860 31 A HN 1.547 nan 8.150 nan 0.000 0.486 32 G N -0.443 108.354 108.800 -0.004 0.000 2.148 32 G HA2 -0.281 3.678 3.960 -0.003 0.000 0.254 32 G HA3 -0.281 3.678 3.960 -0.003 0.000 0.254 32 G C -0.127 174.772 174.900 -0.000 0.000 0.981 32 G CA 0.191 45.289 45.100 -0.003 0.000 0.670 32 G HN 0.693 nan 8.290 nan 0.000 0.528 33 N N 1.786 120.486 118.700 0.001 0.000 2.458 33 N HA 0.481 5.219 4.740 -0.003 0.000 0.270 33 N C -2.575 172.937 175.510 0.003 0.000 1.102 33 N CA -1.367 51.685 53.050 0.003 0.000 0.967 33 N CB 1.085 39.575 38.487 0.005 0.000 1.078 33 N HN 0.095 nan 8.380 nan 0.000 0.471 34 P HA -0.014 nan 4.420 nan 0.000 0.267 34 P C -0.793 176.511 177.300 0.007 0.000 1.200 34 P CA -0.001 63.102 63.100 0.005 0.000 0.772 34 P CB 0.684 32.388 31.700 0.006 0.000 0.855 35 V N 3.077 122.995 119.914 0.007 0.000 2.417 35 V HA 0.355 4.473 4.120 -0.003 0.000 0.291 35 V C 1.484 177.584 176.094 0.009 0.000 1.024 35 V CA 0.229 62.534 62.300 0.009 0.000 0.861 35 V CB 1.119 32.947 31.823 0.008 0.000 0.985 35 V HN 0.784 nan 8.190 nan 0.000 0.436 36 G N 2.757 111.563 108.800 0.010 0.000 2.408 36 G HA2 -0.021 3.938 3.960 -0.003 0.000 0.215 36 G HA3 -0.021 3.938 3.960 -0.003 0.000 0.215 36 G C 0.196 175.100 174.900 0.008 0.000 1.156 36 G CA 0.688 45.793 45.100 0.008 0.000 0.793 36 G HN 0.672 nan 8.290 nan 0.000 0.535 37 D N -1.397 119.009 120.400 0.010 0.000 2.452 37 D HA 0.169 4.808 4.640 -0.003 0.000 0.226 37 D C -0.375 175.934 176.300 0.014 0.000 1.366 37 D CA -0.538 53.468 54.000 0.009 0.000 0.986 37 D CB 0.972 41.775 40.800 0.005 0.000 1.420 37 D HN -0.046 nan 8.370 nan 0.000 0.583 38 K N 3.976 124.384 120.400 0.013 0.000 2.681 38 K HA 0.287 4.606 4.320 -0.003 0.000 0.211 38 K C 0.336 176.945 176.600 0.016 0.000 1.075 38 K CA -0.083 56.216 56.287 0.020 0.000 1.141 38 K CB 0.213 32.720 32.500 0.011 0.000 0.896 38 K HN 0.501 nan 8.250 nan 0.000 0.470 39 L N -0.269 120.960 121.223 0.009 0.000 3.086 39 L HA 0.252 4.591 4.340 -0.003 0.000 0.274 39 L C -0.883 175.982 176.870 -0.007 0.000 1.184 39 L CA -0.076 54.764 54.840 -0.000 0.000 1.002 39 L CB 0.542 42.597 42.059 -0.005 0.000 1.383 39 L HN 0.080 nan 8.230 nan 0.000 0.582 40 N N -0.491 118.205 118.700 -0.007 0.000 2.406 40 N HA 0.374 5.112 4.740 -0.003 0.000 0.283 40 N C -0.647 174.844 175.510 -0.032 0.000 1.074 40 N CA -0.497 52.537 53.050 -0.026 0.000 0.916 40 N CB 2.873 41.346 38.487 -0.024 0.000 1.639 40 N HN -0.123 nan 8.380 nan 0.000 0.485 41 V N -0.497 119.369 119.914 -0.080 0.000 3.170 41 V HA 0.572 4.691 4.120 -0.003 0.000 0.309 41 V C 0.304 176.345 176.094 -0.089 0.000 1.071 41 V CA -0.712 61.518 62.300 -0.117 0.000 1.063 41 V CB 0.619 32.261 31.823 -0.300 0.000 1.123 41 V HN 0.525 nan 8.190 nan 0.000 0.464 42 I N 2.851 123.375 120.570 -0.076 0.000 2.371 42 I HA 0.507 4.675 4.170 -0.003 0.000 0.290 42 I C 0.540 176.618 176.117 -0.065 0.000 1.028 42 I CA 0.259 61.529 61.300 -0.050 0.000 1.345 42 I CB 1.130 39.117 38.000 -0.022 0.000 1.407 42 I HN 1.043 nan 8.210 nan 0.000 0.501 43 T N 2.217 116.740 114.554 -0.052 0.000 2.883 43 T HA 0.559 4.908 4.350 -0.003 0.000 0.296 43 T C -0.412 174.268 174.700 -0.033 0.000 1.117 43 T CA -0.905 61.165 62.100 -0.050 0.000 1.006 43 T CB 1.751 70.585 68.868 -0.057 0.000 1.191 43 T HN 0.299 nan 8.240 nan 0.000 0.508 44 V N -0.017 119.880 119.914 -0.029 0.000 2.339 44 V HA 0.735 4.854 4.120 -0.003 0.000 0.261 44 V C 0.937 177.018 176.094 -0.021 0.000 1.058 44 V CA 0.247 62.535 62.300 -0.021 0.000 0.897 44 V CB -0.659 31.154 31.823 -0.017 0.000 1.052 44 V HN 1.841 nan 8.190 nan 0.000 0.480 45 G N 5.953 114.742 108.800 -0.019 0.000 2.787 45 G HA2 -0.121 3.837 3.960 -0.003 0.000 0.685 45 G HA3 -0.121 3.837 3.960 -0.003 0.000 0.685 45 G C -1.534 173.353 174.900 -0.023 0.000 1.437 45 G CA -0.235 44.854 45.100 -0.018 0.000 0.872 45 G HN 0.601 nan 8.290 nan 0.000 0.566 46 P HA -0.099 nan 4.420 nan 0.000 0.215 46 P C 1.328 178.611 177.300 -0.027 0.000 1.157 46 P CA 1.647 64.733 63.100 -0.024 0.000 0.874 46 P CB 0.009 31.698 31.700 -0.019 0.000 0.790 47 R N -0.629 119.856 120.500 -0.025 0.000 2.935 47 R HA 0.415 4.753 4.340 -0.003 0.000 0.354 47 R C 0.644 176.928 176.300 -0.027 0.000 1.206 47 R CA -0.347 55.738 56.100 -0.026 0.000 1.082 47 R CB 0.571 30.858 30.300 -0.021 0.000 1.431 47 R HN 0.141 nan 8.270 nan 0.000 0.582 48 G N 1.212 109.994 108.800 -0.030 0.000 2.552 48 G HA2 0.470 4.429 3.960 -0.003 0.000 0.324 48 G HA3 0.470 4.429 3.960 -0.003 0.000 0.324 48 G C -2.396 172.481 174.900 -0.037 0.000 1.217 48 G CA -1.354 43.729 45.100 -0.029 0.000 0.989 48 G HN -0.084 nan 8.290 nan 0.000 0.490 49 P HA 0.183 nan 4.420 nan 0.000 0.272 49 P C -0.589 176.679 177.300 -0.053 0.000 1.254 49 P CA -0.508 62.568 63.100 -0.041 0.000 0.795 49 P CB 0.984 32.667 31.700 -0.028 0.000 1.022 50 L N 0.787 121.970 121.223 -0.066 0.000 2.350 50 L HA 0.259 4.598 4.340 -0.003 0.000 0.275 50 L C -0.420 176.420 176.870 -0.049 0.000 1.099 50 L CA -0.389 54.398 54.840 -0.088 0.000 0.808 50 L CB -0.078 41.897 42.059 -0.141 0.000 1.149 50 L HN 0.127 nan 8.230 nan 0.000 0.442 51 L N 5.533 126.730 121.223 -0.042 0.000 2.325 51 L HA 0.276 4.614 4.340 -0.003 0.000 0.279 51 L C 1.210 178.092 176.870 0.020 0.000 1.054 51 L CA -0.267 54.567 54.840 -0.009 0.000 0.804 51 L CB 1.543 43.598 42.059 -0.007 0.000 1.200 51 L HN 0.512 nan 8.230 nan 0.000 0.436 52 V N 2.287 122.219 119.914 0.030 0.000 2.626 52 V HA -0.213 3.906 4.120 -0.003 0.000 0.252 52 V C 2.236 178.363 176.094 0.054 0.000 1.067 52 V CA 1.359 63.690 62.300 0.051 0.000 1.081 52 V CB -0.409 31.438 31.823 0.039 0.000 0.686 52 V HN 0.808 nan 8.190 nan 0.000 0.468 53 Q N -0.421 119.401 119.800 0.037 0.000 2.248 53 Q HA -0.201 4.138 4.340 -0.003 0.000 0.208 53 Q C 1.051 177.080 176.000 0.048 0.000 0.984 53 Q CA 1.073 56.897 55.803 0.035 0.000 0.875 53 Q CB -0.204 28.547 28.738 0.022 0.000 0.910 53 Q HN 0.510 nan 8.270 nan 0.000 0.433 54 D N 0.681 121.119 120.400 0.063 0.000 2.541 54 D HA -0.010 4.629 4.640 -0.003 0.000 0.231 54 D C 1.026 177.410 176.300 0.140 0.000 1.163 54 D CA -0.115 53.941 54.000 0.093 0.000 1.077 54 D CB 0.629 41.483 40.800 0.089 0.000 1.110 54 D HN 0.049 nan 8.370 nan 0.000 0.499 55 V N 1.197 121.165 119.914 0.089 0.000 2.719 55 V HA -0.128 3.991 4.120 -0.003 0.000 0.252 55 V C 2.201 178.332 176.094 0.061 0.000 1.065 55 V CA 0.529 62.871 62.300 0.070 0.000 1.086 55 V CB -0.560 31.288 31.823 0.042 0.000 0.700 55 V HN 0.252 nan 8.190 nan 0.000 0.467 56 V N 0.319 120.277 119.914 0.074 0.000 2.332 56 V HA -0.238 3.880 4.120 -0.003 0.000 0.248 56 V C 2.320 178.455 176.094 0.069 0.000 1.055 56 V CA 2.765 65.100 62.300 0.058 0.000 1.038 56 V CB -0.920 30.942 31.823 0.064 0.000 0.651 56 V HN 0.632 nan 8.190 nan 0.000 0.450 57 F N 1.562 121.511 119.950 -0.003 0.000 2.031 57 F HA -0.215 4.310 4.527 -0.002 0.000 0.295 57 F C 2.521 178.325 175.800 0.007 0.000 1.133 57 F CA 2.474 60.470 58.000 -0.005 0.000 1.188 57 F CB -1.008 37.987 39.000 -0.008 0.000 0.974 57 F HN 0.121 nan 8.300 nan 0.000 0.473 58 T N -0.054 114.390 114.554 -0.182 0.000 2.665 58 T HA -0.299 4.049 4.350 -0.003 0.000 0.268 58 T C 1.507 176.089 174.700 -0.197 0.000 1.035 58 T CA 1.937 63.895 62.100 -0.236 0.000 1.151 58 T CB -0.712 68.152 68.868 -0.006 0.000 0.862 58 T HN 0.452 nan 8.240 nan 0.000 0.438 59 D N 0.632 120.973 120.400 -0.098 0.000 2.104 59 D HA -0.147 4.492 4.640 -0.003 0.000 0.194 59 D C 2.182 178.445 176.300 -0.062 0.000 0.994 59 D CA 1.559 55.527 54.000 -0.053 0.000 0.830 59 D CB -0.145 40.641 40.800 -0.023 0.000 0.959 59 D HN 0.545 nan 8.370 nan 0.000 0.452 60 E N -1.192 118.941 120.200 -0.111 0.000 2.047 60 E HA -0.208 4.140 4.350 -0.003 0.000 0.191 60 E C 2.013 178.565 176.600 -0.079 0.000 0.987 60 E CA 0.835 57.182 56.400 -0.087 0.000 0.799 60 E CB -0.151 29.488 29.700 -0.102 0.000 0.752 60 E HN 0.212 nan 8.360 nan 0.000 0.449 61 M N 1.107 120.541 119.600 -0.277 0.000 2.065 61 M HA -0.135 4.343 4.480 -0.003 0.000 0.259 61 M C 2.103 178.387 176.300 -0.026 0.000 1.069 61 M CA 2.056 57.221 55.300 -0.225 0.000 1.110 61 M CB -0.685 31.561 32.600 -0.590 0.000 1.328 61 M HN 0.189 nan 8.290 nan 0.000 0.405 62 A N -1.552 121.222 122.820 -0.078 0.000 1.927 62 A HA -0.293 4.026 4.320 -0.003 0.000 0.220 62 A C 2.151 179.738 177.584 0.004 0.000 1.185 62 A CA 2.457 54.478 52.037 -0.027 0.000 0.639 62 A CB -1.356 17.625 19.000 -0.031 0.000 0.820 62 A HN 0.793 nan 8.150 nan 0.000 0.451 63 H N -2.450 116.603 119.070 -0.029 0.000 2.363 63 H HA -0.064 4.490 4.556 -0.003 0.000 0.301 63 H C 1.694 177.010 175.328 -0.020 0.000 1.074 63 H CA 1.764 57.795 56.048 -0.029 0.000 1.354 63 H CB -0.249 29.497 29.762 -0.027 0.000 1.397 63 H HN 0.472 nan 8.280 nan 0.000 0.516 64 F N 1.550 121.522 119.950 0.036 0.000 2.126 64 F HA -0.217 4.309 4.527 -0.002 0.000 0.299 64 F C 1.639 177.400 175.800 -0.066 0.000 1.096 64 F CA 1.805 59.797 58.000 -0.013 0.000 1.255 64 F CB -0.336 38.641 39.000 -0.037 0.000 0.997 64 F HN 0.198 nan 8.300 nan 0.000 0.479 65 D N 0.117 120.480 120.400 -0.062 0.000 2.309 65 D HA -0.126 4.513 4.640 -0.003 0.000 0.212 65 D C 1.543 177.710 176.300 -0.223 0.000 0.968 65 D CA 1.040 54.953 54.000 -0.145 0.000 0.882 65 D CB -0.265 40.520 40.800 -0.025 0.000 0.918 65 D HN 0.428 nan 8.370 nan 0.000 0.503 66 R N -0.008 120.333 120.500 -0.266 0.000 2.613 66 R HA 0.191 4.530 4.340 -0.003 0.000 0.361 66 R C 1.191 177.291 176.300 -0.333 0.000 1.072 66 R CA -0.123 55.811 56.100 -0.277 0.000 1.089 66 R CB 0.597 30.732 30.300 -0.275 0.000 1.343 66 R HN 0.146 nan 8.270 nan 0.000 0.571 67 E N 0.877 120.857 120.200 -0.366 0.000 2.072 67 E HA -0.066 4.282 4.350 -0.003 0.000 0.191 67 E C 0.278 176.722 176.600 -0.259 0.000 0.985 67 E CA 0.862 57.050 56.400 -0.352 0.000 0.801 67 E CB 0.236 29.719 29.700 -0.360 0.000 0.750 67 E HN 0.079 nan 8.360 nan 0.000 0.452 68 R N 1.420 121.811 120.500 -0.183 0.000 2.491 68 R HA 0.268 4.607 4.340 -0.003 0.000 0.283 68 R C 0.498 176.799 176.300 0.003 0.000 1.072 68 R CA 0.027 56.093 56.100 -0.056 0.000 1.048 68 R CB 0.170 30.429 30.300 -0.068 0.000 0.983 68 R HN 0.227 nan 8.270 nan 0.000 0.450 69 I N -1.033 119.592 120.570 0.092 0.000 2.892 69 I HA 0.563 4.732 4.170 -0.003 0.000 0.306 69 I C -2.304 173.828 176.117 0.026 0.000 1.078 69 I CA -3.079 58.254 61.300 0.055 0.000 1.032 69 I CB 2.042 40.104 38.000 0.104 0.000 1.229 69 I HN 0.232 nan 8.210 nan 0.000 0.435 70 P HA 0.067 nan 4.420 nan 0.000 0.263 70 P C -0.833 176.473 177.300 0.010 0.000 1.195 70 P CA 0.061 63.151 63.100 -0.016 0.000 0.762 70 P CB 0.378 32.031 31.700 -0.078 0.000 0.799 71 E N 3.133 123.355 120.200 0.038 0.000 2.392 71 E HA 0.150 4.499 4.350 -0.003 0.000 0.256 71 E C -0.418 176.210 176.600 0.047 0.000 1.145 71 E CA -0.817 55.614 56.400 0.051 0.000 0.929 71 E CB 0.601 30.340 29.700 0.063 0.000 0.998 71 E HN 0.270 nan 8.360 nan 0.000 0.442 72 R N 0.686 121.220 120.500 0.057 0.000 2.640 72 R HA -0.052 4.287 4.340 -0.003 0.000 0.270 72 R C 1.038 177.372 176.300 0.057 0.000 1.024 72 R CA 0.168 56.303 56.100 0.058 0.000 1.085 72 R CB 0.558 30.915 30.300 0.095 0.000 0.963 72 R HN 0.566 nan 8.270 nan 0.000 0.426 73 V N 3.849 123.786 119.914 0.038 0.000 2.720 73 V HA -0.096 4.022 4.120 -0.003 0.000 0.256 73 V C 0.452 176.572 176.094 0.044 0.000 1.082 73 V CA 1.695 64.016 62.300 0.036 0.000 1.101 73 V CB 0.022 31.856 31.823 0.019 0.000 0.693 73 V HN 0.532 nan 8.190 nan 0.000 0.479 74 V N -4.828 115.141 119.914 0.092 0.000 3.178 74 V HA 0.549 4.668 4.120 -0.003 0.000 0.302 74 V C 0.119 176.364 176.094 0.252 0.000 1.262 74 V CA -0.638 61.740 62.300 0.129 0.000 1.030 74 V CB 1.440 33.396 31.823 0.221 0.000 1.074 74 V HN 0.400 nan 8.190 nan 0.000 0.438 75 H N 0.241 119.366 119.070 0.092 0.000 2.862 75 H HA -0.237 4.318 4.556 -0.003 0.000 0.290 75 H C 1.579 176.963 175.328 0.095 0.000 1.211 75 H CA 0.879 56.993 56.048 0.110 0.000 1.140 75 H CB -1.126 28.713 29.762 0.128 0.000 1.341 75 H HN 1.294 nan 8.280 nan 0.000 0.392 76 A N 0.728 123.638 122.820 0.151 0.000 1.908 76 A HA -0.140 4.179 4.320 -0.003 0.000 0.218 76 A C 1.467 179.135 177.584 0.141 0.000 1.181 76 A CA 1.401 53.512 52.037 0.123 0.000 0.627 76 A CB 0.051 19.099 19.000 0.079 0.000 0.818 76 A HN 0.303 nan 8.150 nan 0.000 0.445 77 K N -0.076 120.406 120.400 0.137 0.000 2.234 77 K HA 0.477 4.795 4.320 -0.003 0.000 0.277 77 K C -0.182 176.536 176.600 0.196 0.000 1.038 77 K CA 0.301 56.682 56.287 0.157 0.000 0.888 77 K CB 0.688 33.263 32.500 0.124 0.000 1.091 77 K HN 0.397 nan 8.250 nan 0.000 0.467 78 G N 1.437 110.375 108.800 0.230 0.000 2.663 78 G HA2 0.713 4.672 3.960 -0.003 0.000 0.299 78 G HA3 0.713 4.672 3.960 -0.003 0.000 0.299 78 G C -1.876 173.194 174.900 0.282 0.000 1.372 78 G CA -0.688 44.546 45.100 0.224 0.000 0.781 78 G HN 0.660 nan 8.290 nan 0.000 0.491 79 A N -1.525 121.418 122.820 0.206 0.000 2.423 79 A HA 0.988 5.306 4.320 -0.003 0.000 0.304 79 A C 0.016 177.697 177.584 0.162 0.000 1.104 79 A CA -0.040 52.166 52.037 0.281 0.000 0.757 79 A CB 1.851 21.023 19.000 0.286 0.000 1.313 79 A HN 1.971 nan 8.150 nan 0.000 0.423 80 G N -1.045 107.852 108.800 0.162 0.000 2.574 80 G HA2 0.894 4.853 3.960 -0.003 0.000 0.299 80 G HA3 0.894 4.853 3.960 -0.003 0.000 0.299 80 G C -0.654 174.240 174.900 -0.010 0.000 1.298 80 G CA -0.029 45.045 45.100 -0.042 0.000 0.952 80 G HN 2.003 nan 8.290 nan 0.000 0.477 81 A N -0.409 122.238 122.820 -0.288 0.000 2.566 81 A HA 0.857 5.175 4.320 -0.003 0.000 0.290 81 A C -2.013 175.205 177.584 -0.609 0.000 1.071 81 A CA -0.714 51.217 52.037 -0.175 0.000 0.658 81 A CB 0.912 19.952 19.000 0.066 0.000 1.285 81 A HN 0.826 nan 8.150 nan 0.000 0.427 82 F N -0.905 119.054 119.950 0.015 0.000 2.629 82 F HA 0.878 5.403 4.527 -0.003 0.000 0.316 82 F C 0.913 176.702 175.800 -0.019 0.000 1.081 82 F CA 0.397 58.396 58.000 -0.003 0.000 0.954 82 F CB 2.412 41.413 39.000 0.001 0.000 1.337 82 F HN 1.283 nan 8.300 nan 0.000 0.474 83 G N 0.089 109.005 108.800 0.193 0.000 2.586 83 G HA2 0.435 4.394 3.960 -0.003 0.000 0.105 83 G HA3 0.435 4.394 3.960 -0.003 0.000 0.105 83 G C -2.038 172.984 174.900 0.202 0.000 1.129 83 G CA -0.053 45.115 45.100 0.114 0.000 1.127 83 G HN 0.948 nan 8.290 nan 0.000 0.532 84 Y N -1.687 118.643 120.300 0.051 0.000 2.725 84 Y HA 0.822 5.370 4.550 -0.003 0.000 0.333 84 Y C -1.801 174.166 175.900 0.113 0.000 1.242 84 Y CA -2.079 56.063 58.100 0.070 0.000 1.059 84 Y CB 1.535 40.027 38.460 0.054 0.000 1.306 84 Y HN 0.890 nan 8.280 nan 0.000 0.454 85 F N 1.805 121.870 119.950 0.191 0.000 2.507 85 F HA 0.624 5.150 4.527 -0.003 0.000 0.325 85 F C -0.921 175.035 175.800 0.259 0.000 1.116 85 F CA -0.708 57.364 58.000 0.121 0.000 0.930 85 F CB 1.839 40.912 39.000 0.122 0.000 1.146 85 F HN 0.757 nan 8.300 nan 0.000 0.447 86 E N 5.416 125.255 120.200 -0.602 0.000 2.210 86 E HA 0.515 4.864 4.350 -0.003 0.000 0.266 86 E C -1.605 174.572 176.600 -0.704 0.000 0.883 86 E CA -0.929 55.212 56.400 -0.430 0.000 0.761 86 E CB 1.927 31.624 29.700 -0.006 0.000 1.156 86 E HN 0.557 nan 8.360 nan 0.000 0.412 87 V N 4.355 124.006 119.914 -0.438 0.000 2.470 87 V HA 0.068 4.187 4.120 -0.003 0.000 0.276 87 V C 1.271 177.347 176.094 -0.030 0.000 1.040 87 V CA 0.596 62.795 62.300 -0.168 0.000 1.008 87 V CB 0.823 32.663 31.823 0.028 0.000 0.990 87 V HN 0.958 nan 8.190 nan 0.000 0.477 88 T N 0.588 115.186 114.554 0.074 0.000 2.990 88 T HA 0.218 4.566 4.350 -0.003 0.000 0.249 88 T C 0.451 175.137 174.700 -0.023 0.000 1.039 88 T CA 0.219 62.368 62.100 0.082 0.000 1.036 88 T CB 0.091 69.084 68.868 0.210 0.000 0.994 88 T HN 0.649 nan 8.240 nan 0.000 0.489 89 H N 0.444 119.560 119.070 0.077 0.000 2.865 89 H HA 0.599 5.153 4.556 -0.003 0.000 0.372 89 H C -1.348 174.040 175.328 0.100 0.000 1.173 89 H CA -1.100 54.999 56.048 0.086 0.000 1.147 89 H CB 1.405 31.221 29.762 0.090 0.000 1.805 89 H HN 0.049 nan 8.280 nan 0.000 0.553 90 D N 2.263 122.779 120.400 0.194 0.000 2.316 90 D HA 0.108 4.747 4.640 -0.003 0.000 0.245 90 D C 0.381 176.761 176.300 0.134 0.000 1.171 90 D CA -0.177 53.907 54.000 0.140 0.000 0.856 90 D CB 0.564 41.418 40.800 0.090 0.000 1.090 90 D HN 0.676 nan 8.370 nan 0.000 0.476 91 I N 1.064 121.703 120.570 0.115 0.000 3.817 91 I HA 0.127 4.296 4.170 -0.003 0.000 0.325 91 I C 1.505 177.667 176.117 0.075 0.000 1.550 91 I CA -0.500 60.878 61.300 0.130 0.000 1.100 91 I CB 0.314 38.370 38.000 0.092 0.000 1.216 91 I HN 0.134 nan 8.210 nan 0.000 0.481 92 T N -0.691 113.895 114.554 0.054 0.000 2.977 92 T HA -0.165 4.184 4.350 -0.003 0.000 0.271 92 T C 1.593 176.278 174.700 -0.025 0.000 1.105 92 T CA 1.580 63.709 62.100 0.049 0.000 1.116 92 T CB -0.463 68.438 68.868 0.055 0.000 0.878 92 T HN 0.717 nan 8.240 nan 0.000 0.509 93 K N -0.367 119.950 120.400 -0.138 0.000 2.504 93 K HA 0.025 4.343 4.320 -0.003 0.000 0.195 93 K C 1.178 177.571 176.600 -0.345 0.000 1.036 93 K CA 0.734 56.850 56.287 -0.286 0.000 0.984 93 K CB -0.294 31.934 32.500 -0.453 0.000 0.788 93 K HN 0.518 nan 8.250 nan 0.000 0.488 94 Y N 0.021 120.309 120.300 -0.020 0.000 2.638 94 Y HA 0.197 4.746 4.550 -0.002 0.000 0.275 94 Y C 0.931 176.814 175.900 -0.028 0.000 1.122 94 Y CA -0.610 57.471 58.100 -0.031 0.000 1.266 94 Y CB 1.265 39.703 38.460 -0.035 0.000 1.317 94 Y HN 0.003 nan 8.280 nan 0.000 0.501 95 S N 0.319 116.107 115.700 0.147 0.000 2.548 95 S HA 0.303 4.771 4.470 -0.003 0.000 0.286 95 S C -0.077 174.599 174.600 0.128 0.000 1.098 95 S CA -0.831 57.442 58.200 0.121 0.000 0.930 95 S CB 1.296 64.586 63.200 0.149 0.000 1.070 95 S HN 0.362 nan 8.310 nan 0.000 0.480 96 K N 2.234 122.689 120.400 0.091 0.000 2.358 96 K HA 0.503 4.821 4.320 -0.003 0.000 0.200 96 K C 0.557 177.183 176.600 0.044 0.000 1.030 96 K CA -0.134 56.192 56.287 0.066 0.000 1.097 96 K CB 0.259 32.776 32.500 0.029 0.000 0.862 96 K HN 0.518 nan 8.250 nan 0.000 0.534 97 A N 2.354 125.198 122.820 0.040 0.000 2.567 97 A HA 0.009 4.327 4.320 -0.003 0.000 0.240 97 A C 0.730 178.226 177.584 -0.146 0.000 1.053 97 A CA -0.046 51.918 52.037 -0.123 0.000 0.755 97 A CB 0.251 19.069 19.000 -0.304 0.000 0.978 97 A HN 0.363 nan 8.150 nan 0.000 0.507 98 K N 1.750 122.048 120.400 -0.169 0.000 2.211 98 K HA -0.142 4.177 4.320 -0.003 0.000 0.204 98 K C 1.695 178.165 176.600 -0.218 0.000 1.047 98 K CA 1.477 57.682 56.287 -0.137 0.000 0.935 98 K CB -0.402 32.033 32.500 -0.108 0.000 0.728 98 K HN 0.673 nan 8.250 nan 0.000 0.452 99 V N 0.368 120.018 119.914 -0.440 0.000 2.546 99 V HA -0.221 3.897 4.120 -0.003 0.000 0.254 99 V C 1.403 177.220 176.094 -0.462 0.000 1.076 99 V CA 1.659 63.611 62.300 -0.580 0.000 1.087 99 V CB -0.637 30.500 31.823 -1.143 0.000 0.674 99 V HN 0.188 nan 8.190 nan 0.000 0.470 100 F N 0.175 120.128 119.950 0.005 0.000 2.688 100 F HA 0.237 4.763 4.527 -0.003 0.000 0.310 100 F C 1.983 177.791 175.800 0.013 0.000 1.098 100 F CA -0.357 57.677 58.000 0.057 0.000 1.228 100 F CB -0.677 38.374 39.000 0.086 0.000 1.042 100 F HN 0.253 nan 8.300 nan 0.000 0.557 101 E N 1.719 121.971 120.200 0.086 0.000 2.284 101 E HA -0.235 4.114 4.350 -0.003 0.000 0.200 101 E C -0.133 176.561 176.600 0.156 0.000 1.008 101 E CA 1.841 58.294 56.400 0.090 0.000 0.829 101 E CB -0.758 28.976 29.700 0.056 0.000 0.744 101 E HN 0.638 nan 8.360 nan 0.000 0.491 102 H N -2.645 116.483 119.070 0.096 0.000 3.081 102 H HA 0.355 4.910 4.556 -0.002 0.000 0.322 102 H C -1.065 174.299 175.328 0.060 0.000 1.266 102 H CA -0.979 55.108 56.048 0.066 0.000 1.279 102 H CB -0.118 29.664 29.762 0.034 0.000 1.954 102 H HN -0.022 nan 8.280 nan 0.000 0.530 103 I N 2.419 123.143 120.570 0.257 0.000 2.710 103 I HA 0.254 4.423 4.170 -0.003 0.000 0.286 103 I C 1.455 177.706 176.117 0.223 0.000 1.181 103 I CA 1.741 63.136 61.300 0.157 0.000 1.430 103 I CB 0.476 38.522 38.000 0.077 0.000 1.367 103 I HN 1.137 nan 8.210 nan 0.000 0.577 104 G N 4.608 113.459 108.800 0.086 0.000 2.217 104 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.246 104 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.246 104 G C 0.406 175.328 174.900 0.037 0.000 0.990 104 G CA -0.003 45.142 45.100 0.075 0.000 0.627 104 G HN 0.645 nan 8.290 nan 0.000 0.522 105 K N 1.264 121.602 120.400 -0.104 0.000 2.368 105 K HA 0.448 4.767 4.320 -0.003 0.000 0.282 105 K C 0.018 176.544 176.600 -0.123 0.000 1.035 105 K CA 0.015 56.162 56.287 -0.234 0.000 0.973 105 K CB 0.203 32.329 32.500 -0.623 0.000 0.957 105 K HN 0.221 nan 8.250 nan 0.000 0.474 106 K N 2.663 123.021 120.400 -0.071 0.000 2.244 106 K HA 0.261 4.579 4.320 -0.003 0.000 0.260 106 K C -1.132 175.501 176.600 0.055 0.000 0.951 106 K CA -0.678 55.596 56.287 -0.021 0.000 0.826 106 K CB 2.111 34.521 32.500 -0.150 0.000 1.108 106 K HN 0.524 nan 8.250 nan 0.000 0.433 107 T N 3.973 118.642 114.554 0.192 0.000 2.824 107 T HA 0.330 4.678 4.350 -0.003 0.000 0.282 107 T C -2.641 172.220 174.700 0.268 0.000 0.993 107 T CA -1.896 60.333 62.100 0.215 0.000 0.967 107 T CB 1.687 70.733 68.868 0.296 0.000 0.960 107 T HN 0.232 nan 8.240 nan 0.000 0.441 108 P HA 0.306 nan 4.420 nan 0.000 0.268 108 P C -0.577 176.936 177.300 0.354 0.000 1.204 108 P CA -0.316 62.951 63.100 0.279 0.000 0.768 108 P CB 0.258 32.091 31.700 0.221 0.000 0.842 109 I N -0.697 120.020 120.570 0.245 0.000 2.934 109 I HA 0.921 5.090 4.170 -0.003 0.000 0.306 109 I C -1.220 174.987 176.117 0.151 0.000 1.110 109 I CA -1.501 59.819 61.300 0.034 0.000 1.019 109 I CB 2.659 40.453 38.000 -0.344 0.000 1.227 109 I HN 0.222 nan 8.210 nan 0.000 0.434 110 A N 3.974 126.784 122.820 -0.017 0.000 2.371 110 A HA 0.879 5.197 4.320 -0.003 0.000 0.311 110 A C -1.132 176.283 177.584 -0.282 0.000 1.068 110 A CA -0.614 51.332 52.037 -0.152 0.000 0.744 110 A CB 1.832 20.879 19.000 0.078 0.000 1.239 110 A HN 0.605 nan 8.150 nan 0.000 0.435 111 V N 1.643 121.292 119.914 -0.442 0.000 2.888 111 V HA 0.691 4.809 4.120 -0.003 0.000 0.309 111 V C -0.284 175.511 176.094 -0.498 0.000 1.114 111 V CA -0.652 61.372 62.300 -0.462 0.000 0.940 111 V CB 2.143 33.606 31.823 -0.600 0.000 1.021 111 V HN 0.992 nan 8.190 nan 0.000 0.426 112 R N 2.777 122.959 120.500 -0.529 0.000 2.514 112 R HA 0.652 4.990 4.340 -0.003 0.000 0.296 112 R C -1.871 174.092 176.300 -0.562 0.000 1.012 112 R CA -0.410 55.449 56.100 -0.402 0.000 0.897 112 R CB 1.343 31.625 30.300 -0.029 0.000 1.184 112 R HN 0.548 nan 8.270 nan 0.000 0.440 113 F N 1.924 121.683 119.950 -0.318 0.000 2.399 113 F HA 0.593 5.119 4.527 -0.003 0.000 0.328 113 F C 0.531 176.204 175.800 -0.212 0.000 1.084 113 F CA -0.134 57.612 58.000 -0.422 0.000 1.053 113 F CB 2.129 40.526 39.000 -1.005 0.000 1.209 113 F HN 0.656 nan 8.300 nan 0.000 0.502 114 S N -1.056 114.756 115.700 0.187 0.000 2.615 114 S HA 0.571 5.040 4.470 -0.003 0.000 0.268 114 S C -0.650 174.130 174.600 0.300 0.000 1.146 114 S CA -0.784 57.574 58.200 0.263 0.000 0.818 114 S CB 1.117 64.500 63.200 0.304 0.000 1.111 114 S HN 0.731 nan 8.310 nan 0.000 0.465 115 T N -0.974 113.707 114.554 0.212 0.000 2.973 115 T HA 0.732 5.081 4.350 -0.003 0.000 0.308 115 T C 0.871 175.531 174.700 -0.066 0.000 1.177 115 T CA 0.138 62.306 62.100 0.113 0.000 0.938 115 T CB 0.076 68.995 68.868 0.085 0.000 1.791 115 T HN 0.818 nan 8.240 nan 0.000 0.581 116 V N -0.524 119.303 119.914 -0.146 0.000 3.161 116 V HA 0.358 4.477 4.120 -0.003 0.000 0.221 116 V C 2.737 178.719 176.094 -0.186 0.000 1.296 116 V CA 0.564 62.665 62.300 -0.331 0.000 1.306 116 V CB -0.865 30.797 31.823 -0.269 0.000 1.171 116 V HN 0.973 nan 8.190 nan 0.000 0.513 117 A N 0.798 123.524 122.820 -0.157 0.000 1.872 117 A HA 0.255 4.573 4.320 -0.003 0.000 0.214 117 A C 1.645 179.161 177.584 -0.113 0.000 1.187 117 A CA 1.270 53.205 52.037 -0.169 0.000 0.614 117 A CB -1.202 17.674 19.000 -0.208 0.000 0.826 117 A HN 0.628 nan 8.150 nan 0.000 0.442 118 G N 0.093 108.849 108.800 -0.074 0.000 2.559 118 G HA2 0.371 4.329 3.960 -0.003 0.000 0.235 118 G HA3 0.371 4.329 3.960 -0.003 0.000 0.235 118 G C -0.189 174.702 174.900 -0.014 0.000 1.266 118 G CA -0.118 44.956 45.100 -0.042 0.000 0.847 118 G HN 0.486 nan 8.290 nan 0.000 0.583 119 E N -0.229 119.966 120.200 -0.007 0.000 2.602 119 E HA 0.402 4.750 4.350 -0.003 0.000 0.255 119 E C 0.336 176.960 176.600 0.040 0.000 1.268 119 E CA -0.404 56.006 56.400 0.018 0.000 1.007 119 E CB 0.470 30.180 29.700 0.016 0.000 1.208 119 E HN 0.297 nan 8.360 nan 0.000 0.584 120 S N 0.192 115.924 115.700 0.054 0.000 2.443 120 S HA 0.443 4.912 4.470 -0.003 0.000 0.284 120 S C 0.739 175.367 174.600 0.047 0.000 1.206 120 S CA 0.382 58.622 58.200 0.066 0.000 1.074 120 S CB 0.110 63.358 63.200 0.081 0.000 0.963 120 S HN 0.740 nan 8.310 nan 0.000 0.501 121 G N 2.575 111.400 108.800 0.042 0.000 2.705 121 G HA2 -0.212 3.747 3.960 -0.003 0.000 0.193 121 G HA3 -0.212 3.747 3.960 -0.003 0.000 0.193 121 G C 0.324 175.240 174.900 0.027 0.000 1.015 121 G CA -0.132 44.985 45.100 0.029 0.000 0.743 121 G HN 0.932 nan 8.290 nan 0.000 0.476 122 S N 0.790 116.508 115.700 0.029 0.000 2.596 122 S HA 0.710 5.178 4.470 -0.003 0.000 0.260 122 S C 0.726 175.347 174.600 0.034 0.000 1.336 122 S CA 0.630 58.844 58.200 0.023 0.000 0.993 122 S CB 1.489 64.698 63.200 0.015 0.000 0.923 122 S HN 1.885 nan 8.310 nan 0.000 0.567 123 A N 0.423 123.260 122.820 0.029 0.000 2.302 123 A HA 0.444 4.763 4.320 -0.003 0.000 0.285 123 A C 0.616 178.233 177.584 0.055 0.000 1.105 123 A CA -0.620 51.439 52.037 0.037 0.000 0.816 123 A CB 0.034 19.046 19.000 0.019 0.000 1.067 123 A HN 0.865 nan 8.150 nan 0.000 0.489 124 D N 0.280 120.726 120.400 0.076 0.000 2.183 124 D HA -0.035 4.603 4.640 -0.003 0.000 0.205 124 D C 1.256 177.596 176.300 0.066 0.000 0.962 124 D CA 2.049 56.110 54.000 0.101 0.000 0.849 124 D CB -0.269 40.612 40.800 0.135 0.000 0.978 124 D HN 0.660 nan 8.370 nan 0.000 0.488 125 T N 0.216 114.788 114.554 0.031 0.000 4.313 125 T HA 0.362 4.710 4.350 -0.003 0.000 0.272 125 T C 0.245 174.935 174.700 -0.017 0.000 1.298 125 T CA -0.586 61.506 62.100 -0.015 0.000 1.124 125 T CB -0.921 67.890 68.868 -0.096 0.000 1.352 125 T HN -0.064 nan 8.240 nan 0.000 1.013 126 V N -0.647 119.268 119.914 0.001 0.000 2.876 126 V HA 0.641 4.760 4.120 -0.003 0.000 0.312 126 V C 0.069 176.152 176.094 -0.018 0.000 1.085 126 V CA -1.907 60.387 62.300 -0.010 0.000 0.945 126 V CB 1.773 33.593 31.823 -0.007 0.000 1.017 126 V HN 0.628 nan 8.190 nan 0.000 0.428 127 R N 2.138 122.609 120.500 -0.048 0.000 2.480 127 R HA 0.406 4.744 4.340 -0.003 0.000 0.303 127 R C -0.878 175.380 176.300 -0.071 0.000 0.985 127 R CA 0.927 56.971 56.100 -0.092 0.000 1.051 127 R CB -0.213 29.973 30.300 -0.190 0.000 0.935 127 R HN 1.014 nan 8.270 nan 0.000 0.410 128 D N 3.887 124.277 120.400 -0.017 0.000 2.842 128 D HA 0.173 4.812 4.640 -0.003 0.000 0.248 128 D C -2.806 173.571 176.300 0.128 0.000 1.140 128 D CA -0.800 53.227 54.000 0.046 0.000 0.728 128 D CB 1.589 42.404 40.800 0.025 0.000 1.595 128 D HN 0.254 nan 8.370 nan 0.000 0.450 129 P HA 0.304 nan 4.420 nan 0.000 0.274 129 P C -0.691 176.769 177.300 0.268 0.000 1.260 129 P CA -0.457 62.816 63.100 0.288 0.000 0.793 129 P CB 0.596 32.532 31.700 0.393 0.000 1.048 130 R N -0.480 120.215 120.500 0.324 0.000 2.621 130 R HA 0.514 4.852 4.340 -0.003 0.000 0.292 130 R C 0.238 176.776 176.300 0.397 0.000 0.969 130 R CA -0.650 55.653 56.100 0.339 0.000 0.887 130 R CB 1.747 32.246 30.300 0.331 0.000 1.180 130 R HN 0.628 nan 8.270 nan 0.000 0.450 131 G N 1.348 110.406 108.800 0.431 0.000 2.432 131 G HA2 0.383 4.342 3.960 -0.003 0.000 0.257 131 G HA3 0.383 4.342 3.960 -0.003 0.000 0.257 131 G C -1.007 174.018 174.900 0.209 0.000 1.238 131 G CA 0.015 45.310 45.100 0.325 0.000 0.838 131 G HN 0.380 nan 8.290 nan 0.000 0.547 132 F N 2.517 122.409 119.950 -0.096 0.000 2.872 132 F HA 0.594 5.120 4.527 -0.002 0.000 0.365 132 F C 0.149 175.698 175.800 -0.417 0.000 1.296 132 F CA -1.798 56.062 58.000 -0.234 0.000 1.199 132 F CB 0.661 39.618 39.000 -0.072 0.000 1.687 132 F HN 0.650 nan 8.300 nan 0.000 0.604 133 A N 3.241 125.800 122.820 -0.435 0.000 2.309 133 A HA 0.801 5.119 4.320 -0.003 0.000 0.298 133 A C -1.142 175.888 177.584 -0.923 0.000 1.165 133 A CA -0.442 51.040 52.037 -0.925 0.000 0.821 133 A CB 0.929 18.831 19.000 -1.829 0.000 1.102 133 A HN 0.323 nan 8.150 nan 0.000 0.500 134 V N 2.210 121.670 119.914 -0.756 0.000 2.588 134 V HA 0.496 4.615 4.120 -0.003 0.000 0.304 134 V C -0.076 175.736 176.094 -0.470 0.000 1.042 134 V CA -0.796 61.114 62.300 -0.649 0.000 0.877 134 V CB 1.675 32.937 31.823 -0.935 0.000 0.996 134 V HN 0.917 nan 8.190 nan 0.000 0.425 135 K N 3.743 123.929 120.400 -0.358 0.000 2.394 135 K HA 0.595 4.914 4.320 -0.003 0.000 0.260 135 K C -1.731 174.480 176.600 -0.648 0.000 0.967 135 K CA -0.469 55.588 56.287 -0.383 0.000 0.855 135 K CB 0.867 33.131 32.500 -0.394 0.000 1.101 135 K HN 0.499 nan 8.250 nan 0.000 0.433 136 F N 3.900 123.534 119.950 -0.527 0.000 2.404 136 F HA 0.268 4.794 4.527 -0.002 0.000 0.354 136 F C -0.352 175.239 175.800 -0.348 0.000 1.122 136 F CA -0.633 57.151 58.000 -0.359 0.000 1.080 136 F CB 0.734 39.565 39.000 -0.282 0.000 1.131 136 F HN 0.418 nan 8.300 nan 0.000 0.471 137 Y N 2.092 122.419 120.300 0.045 0.000 2.632 137 Y HA 0.234 4.783 4.550 -0.003 0.000 0.336 137 Y C 0.856 176.688 175.900 -0.113 0.000 1.237 137 Y CA -0.420 57.627 58.100 -0.087 0.000 1.595 137 Y CB -0.393 37.917 38.460 -0.250 0.000 1.508 137 Y HN 0.501 nan 8.280 nan 0.000 0.480 138 T N 0.985 115.555 114.554 0.028 0.000 2.849 138 T HA 0.055 4.403 4.350 -0.003 0.000 0.284 138 T C 1.111 175.777 174.700 -0.057 0.000 1.004 138 T CA -0.555 61.531 62.100 -0.023 0.000 1.021 138 T CB 0.954 69.792 68.868 -0.050 0.000 1.013 138 T HN 0.520 nan 8.240 nan 0.000 0.527 139 E N 0.572 120.731 120.200 -0.067 0.000 2.204 139 E HA -0.053 4.296 4.350 -0.003 0.000 0.194 139 E C 0.658 177.222 176.600 -0.059 0.000 0.989 139 E CA 0.771 57.132 56.400 -0.065 0.000 0.824 139 E CB 0.094 29.760 29.700 -0.056 0.000 0.756 139 E HN 0.377 nan 8.360 nan 0.000 0.477 140 D N 0.322 120.682 120.400 -0.068 0.000 2.690 140 D HA 0.248 4.887 4.640 -0.003 0.000 0.236 140 D C 0.355 176.622 176.300 -0.055 0.000 1.218 140 D CA 0.606 54.567 54.000 -0.065 0.000 0.829 140 D CB -0.077 40.673 40.800 -0.084 0.000 1.009 140 D HN 0.182 nan 8.370 nan 0.000 0.482 141 G N 0.796 109.569 108.800 -0.044 0.000 2.760 141 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.246 141 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.246 141 G C -0.253 174.634 174.900 -0.022 0.000 1.359 141 G CA -0.990 44.093 45.100 -0.030 0.000 0.861 141 G HN 0.220 nan 8.290 nan 0.000 0.541 142 N N -0.556 118.132 118.700 -0.020 0.000 2.530 142 N HA 0.496 5.235 4.740 -0.003 0.000 0.277 142 N C -0.661 174.883 175.510 0.057 0.000 1.168 142 N CA -0.056 52.970 53.050 -0.039 0.000 0.979 142 N CB 1.114 39.529 38.487 -0.121 0.000 1.141 142 N HN 0.688 nan 8.380 nan 0.000 0.459 143 W N 2.674 123.879 121.300 -0.158 0.000 2.424 143 W HA 0.351 5.009 4.660 -0.002 0.000 0.318 143 W C -1.427 175.049 176.519 -0.072 0.000 1.016 143 W CA -0.928 56.315 57.345 -0.170 0.000 1.268 143 W CB 0.498 29.758 29.460 -0.334 0.000 1.297 143 W HN 0.323 nan 8.180 nan 0.000 0.428 144 D N 5.888 126.228 120.400 -0.099 0.000 2.329 144 D HA 0.182 4.820 4.640 -0.003 0.000 0.232 144 D C -0.780 175.257 176.300 -0.439 0.000 1.088 144 D CA -0.352 53.519 54.000 -0.215 0.000 0.835 144 D CB 2.009 42.814 40.800 0.009 0.000 1.078 144 D HN 0.374 nan 8.370 nan 0.000 0.495 145 L N 4.212 125.034 121.223 -0.668 0.000 2.360 145 L HA 0.197 4.536 4.340 -0.003 0.000 0.265 145 L C -0.861 175.751 176.870 -0.430 0.000 1.066 145 L CA -0.631 53.818 54.840 -0.651 0.000 0.929 145 L CB 0.843 42.339 42.059 -0.938 0.000 1.306 145 L HN 0.065 nan 8.230 nan 0.000 0.434 146 V N 4.740 124.472 119.914 -0.303 0.000 2.364 146 V HA 0.539 4.658 4.120 -0.003 0.000 0.252 146 V C 1.068 177.067 176.094 -0.157 0.000 1.075 146 V CA 0.166 62.283 62.300 -0.306 0.000 1.033 146 V CB -0.390 31.246 31.823 -0.311 0.000 1.116 146 V HN 0.772 nan 8.190 nan 0.000 0.488 147 G N 3.598 112.314 108.800 -0.139 0.000 2.644 147 G HA2 0.616 4.574 3.960 -0.003 0.000 0.307 147 G HA3 0.616 4.574 3.960 -0.003 0.000 0.307 147 G C -0.829 174.087 174.900 0.027 0.000 1.250 147 G CA -0.688 44.396 45.100 -0.027 0.000 0.996 147 G HN 0.479 nan 8.290 nan 0.000 0.489 148 N N -0.754 117.990 118.700 0.073 0.000 2.653 148 N HA 0.229 4.968 4.740 -0.003 0.000 0.294 148 N C 0.347 175.989 175.510 0.219 0.000 1.305 148 N CA -0.748 52.420 53.050 0.196 0.000 0.827 148 N CB 1.429 40.056 38.487 0.234 0.000 1.415 148 N HN 0.553 nan 8.380 nan 0.000 0.546 149 N N -1.116 117.776 118.700 0.320 0.000 2.362 149 N HA -0.012 4.727 4.740 -0.003 0.000 0.211 149 N C -0.390 175.399 175.510 0.464 0.000 1.170 149 N CA -0.003 53.281 53.050 0.390 0.000 0.828 149 N CB -0.009 38.724 38.487 0.410 0.000 1.034 149 N HN 0.383 nan 8.380 nan 0.000 0.475 150 T N -0.178 114.507 114.554 0.217 0.000 2.912 150 T HA 0.362 4.711 4.350 -0.003 0.000 0.299 150 T C -2.455 171.836 174.700 -0.682 0.000 1.052 150 T CA -1.701 60.129 62.100 -0.450 0.000 0.996 150 T CB 2.356 70.912 68.868 -0.521 0.000 1.070 150 T HN -0.183 nan 8.240 nan 0.000 0.465 151 P HA 0.181 nan 4.420 nan 0.000 0.236 151 P C 0.552 177.465 177.300 -0.645 0.000 1.177 151 P CA 0.327 62.822 63.100 -1.008 0.000 0.773 151 P CB -0.049 30.992 31.700 -1.098 0.000 0.878 152 I N -5.950 114.241 120.570 -0.632 0.000 3.457 152 I HA 0.666 4.834 4.170 -0.003 0.000 0.307 152 I C -1.042 174.911 176.117 -0.273 0.000 1.138 152 I CA -1.647 59.373 61.300 -0.466 0.000 0.974 152 I CB 1.908 39.546 38.000 -0.603 0.000 1.324 152 I HN -0.284 nan 8.210 nan 0.000 0.485 153 F N -0.561 119.140 119.950 -0.414 0.000 2.692 153 F HA 0.487 5.012 4.527 -0.003 0.000 0.320 153 F C -0.146 175.436 175.800 -0.364 0.000 1.123 153 F CA -0.757 57.043 58.000 -0.333 0.000 0.961 153 F CB 1.965 40.913 39.000 -0.086 0.000 1.383 153 F HN 0.407 nan 8.300 nan 0.000 0.483 154 F N 2.091 121.635 119.950 -0.677 0.000 2.325 154 F HA 0.091 4.616 4.527 -0.002 0.000 0.299 154 F C 0.675 176.311 175.800 -0.273 0.000 1.090 154 F CA 0.681 58.337 58.000 -0.573 0.000 1.392 154 F CB -0.259 38.155 39.000 -0.977 0.000 1.053 154 F HN 0.092 nan 8.300 nan 0.000 0.521 155 I N -1.848 118.806 120.570 0.139 0.000 3.145 155 I HA 0.489 4.657 4.170 -0.003 0.000 0.313 155 I C 0.539 176.780 176.117 0.206 0.000 1.122 155 I CA -1.140 60.267 61.300 0.179 0.000 0.987 155 I CB 2.375 40.535 38.000 0.266 0.000 1.236 155 I HN -0.057 nan 8.210 nan 0.000 0.453 156 R N 0.074 120.661 120.500 0.145 0.000 2.508 156 R HA 0.394 4.732 4.340 -0.003 0.000 0.300 156 R C -0.652 175.724 176.300 0.125 0.000 0.970 156 R CA -0.290 55.882 56.100 0.120 0.000 1.102 156 R CB 0.373 30.718 30.300 0.075 0.000 1.246 156 R HN 0.696 nan 8.270 nan 0.000 0.539 157 D N 0.866 121.359 120.400 0.155 0.000 2.863 157 D HA 0.244 4.882 4.640 -0.003 0.000 0.245 157 D C -2.176 174.231 176.300 0.179 0.000 1.211 157 D CA -2.268 51.815 54.000 0.138 0.000 0.888 157 D CB 2.719 43.591 40.800 0.120 0.000 1.483 157 D HN -0.265 nan 8.370 nan 0.000 0.533 158 P HA -0.054 nan 4.420 nan 0.000 0.216 158 P C 1.687 179.107 177.300 0.201 0.000 1.150 158 P CA 0.581 63.773 63.100 0.153 0.000 0.843 158 P CB 0.388 32.134 31.700 0.076 0.000 0.787 159 I N -1.678 118.981 120.570 0.148 0.000 2.800 159 I HA -0.206 3.963 4.170 -0.003 0.000 0.266 159 I C 1.314 177.534 176.117 0.171 0.000 1.249 159 I CA 1.094 62.474 61.300 0.133 0.000 1.458 159 I CB -0.036 38.017 38.000 0.087 0.000 1.093 159 I HN -0.098 nan 8.210 nan 0.000 0.466 160 L N -1.258 120.109 121.223 0.240 0.000 2.554 160 L HA 0.014 4.353 4.340 -0.003 0.000 0.225 160 L C 1.762 178.824 176.870 0.320 0.000 1.104 160 L CA 0.523 55.540 54.840 0.295 0.000 0.866 160 L CB -0.458 41.822 42.059 0.368 0.000 1.047 160 L HN 0.133 nan 8.230 nan 0.000 0.468 161 F N 1.872 121.942 119.950 0.200 0.000 2.065 161 F HA -0.237 4.289 4.527 -0.002 0.000 0.298 161 F C -0.400 175.437 175.800 0.062 0.000 1.112 161 F CA 2.035 60.172 58.000 0.227 0.000 1.212 161 F CB -1.047 38.075 39.000 0.203 0.000 0.975 161 F HN 0.112 nan 8.300 nan 0.000 0.476 162 P HA -0.183 nan 4.420 nan 0.000 0.215 162 P C 1.842 178.754 177.300 -0.646 0.000 1.157 162 P CA 2.537 65.421 63.100 -0.360 0.000 0.874 162 P CB -0.093 31.468 31.700 -0.231 0.000 0.790 163 S N -1.198 114.269 115.700 -0.389 0.000 2.353 163 S HA -0.204 4.265 4.470 -0.003 0.000 0.222 163 S C 1.682 175.900 174.600 -0.637 0.000 1.035 163 S CA 1.308 59.281 58.200 -0.379 0.000 1.025 163 S CB -1.389 61.759 63.200 -0.087 0.000 0.902 163 S HN 0.183 nan 8.310 nan 0.000 0.440 164 F N 2.328 121.743 119.950 -0.892 0.000 2.065 164 F HA -0.208 4.317 4.527 -0.002 0.000 0.298 164 F C 1.965 177.268 175.800 -0.829 0.000 1.112 164 F CA 1.357 58.642 58.000 -1.192 0.000 1.212 164 F CB -0.178 38.452 39.000 -0.616 0.000 0.975 164 F HN 0.092 nan 8.300 nan 0.000 0.476 165 I N 0.650 120.617 120.570 -1.004 0.000 2.208 165 I HA -0.343 3.826 4.170 -0.003 0.000 0.245 165 I C 2.405 178.166 176.117 -0.593 0.000 1.097 165 I CA 1.871 62.613 61.300 -0.930 0.000 1.363 165 I CB -1.877 35.675 38.000 -0.746 0.000 1.051 165 I HN 0.372 nan 8.210 nan 0.000 0.413 166 H N 0.496 119.244 119.070 -0.536 0.000 2.319 166 H HA -0.149 4.406 4.556 -0.002 0.000 0.299 166 H C 2.467 177.529 175.328 -0.442 0.000 1.092 166 H CA 1.610 57.421 56.048 -0.394 0.000 1.302 166 H CB 0.113 29.706 29.762 -0.282 0.000 1.373 166 H HN 0.398 nan 8.280 nan 0.000 0.497 167 S N 0.523 115.963 115.700 -0.434 0.000 2.442 167 S HA -0.139 4.330 4.470 -0.003 0.000 0.236 167 S C 1.797 176.057 174.600 -0.567 0.000 1.007 167 S CA 0.868 58.782 58.200 -0.477 0.000 0.965 167 S CB 0.051 62.894 63.200 -0.595 0.000 0.773 167 S HN 0.379 nan 8.310 nan 0.000 0.504 168 Q N 0.639 120.008 119.800 -0.719 0.000 2.424 168 Q HA 0.304 4.643 4.340 -0.003 0.000 0.204 168 Q C 0.796 176.526 176.000 -0.451 0.000 0.933 168 Q CA 0.494 55.883 55.803 -0.690 0.000 0.929 168 Q CB 0.213 28.375 28.738 -0.960 0.000 1.037 168 Q HN 0.651 nan 8.270 nan 0.000 0.511 169 K N 0.176 120.351 120.400 -0.376 0.000 2.385 169 K HA 0.357 4.676 4.320 -0.003 0.000 0.274 169 K C 0.215 176.660 176.600 -0.258 0.000 0.981 169 K CA -0.634 55.483 56.287 -0.285 0.000 1.400 169 K CB 0.574 32.927 32.500 -0.245 0.000 2.019 169 K HN -0.142 nan 8.250 nan 0.000 0.855 170 R N 1.595 121.935 120.500 -0.267 0.000 2.500 170 R HA 0.147 4.485 4.340 -0.003 0.000 0.277 170 R C -0.003 176.174 176.300 -0.204 0.000 1.026 170 R CA -0.686 55.248 56.100 -0.277 0.000 1.058 170 R CB 0.477 30.486 30.300 -0.486 0.000 1.078 170 R HN 0.458 nan 8.270 nan 0.000 0.509 171 N N 3.265 121.876 118.700 -0.149 0.000 2.458 171 N HA -0.018 4.721 4.740 -0.003 0.000 0.258 171 N C -1.553 173.917 175.510 -0.066 0.000 1.219 171 N CA -1.142 51.850 53.050 -0.097 0.000 0.902 171 N CB 0.979 39.429 38.487 -0.061 0.000 1.076 171 N HN 0.358 nan 8.380 nan 0.000 0.455 172 P HA -0.186 nan 4.420 nan 0.000 0.219 172 P C 0.869 178.163 177.300 -0.010 0.000 1.146 172 P CA 1.479 64.547 63.100 -0.053 0.000 0.808 172 P CB 0.435 32.087 31.700 -0.079 0.000 0.779 173 Q N -0.163 119.632 119.800 -0.007 0.000 2.387 173 Q HA -0.030 4.309 4.340 -0.003 0.000 0.208 173 Q C 2.154 178.166 176.000 0.020 0.000 0.935 173 Q CA 1.494 57.298 55.803 0.001 0.000 0.891 173 Q CB -0.167 28.567 28.738 -0.006 0.000 1.007 173 Q HN 0.206 nan 8.270 nan 0.000 0.548 174 T N -3.055 111.512 114.554 0.023 0.000 3.023 174 T HA -0.085 4.264 4.350 -0.003 0.000 0.266 174 T C 0.441 175.202 174.700 0.101 0.000 1.093 174 T CA 1.075 63.196 62.100 0.036 0.000 1.129 174 T CB -0.210 68.664 68.868 0.011 0.000 0.899 174 T HN 0.625 nan 8.240 nan 0.000 0.491 175 H N -0.146 118.894 119.070 -0.051 0.000 2.992 175 H HA -0.105 4.450 4.556 -0.003 0.000 0.266 175 H C -0.669 174.628 175.328 -0.051 0.000 1.200 175 H CA 0.533 56.548 56.048 -0.055 0.000 1.135 175 H CB -2.228 27.506 29.762 -0.046 0.000 1.282 175 H HN 0.547 nan 8.280 nan 0.000 0.351 176 L N 0.311 121.492 121.223 -0.070 0.000 2.334 176 L HA 0.404 4.743 4.340 -0.003 0.000 0.270 176 L C 0.765 177.563 176.870 -0.121 0.000 1.018 176 L CA -1.299 53.488 54.840 -0.088 0.000 0.811 176 L CB 1.055 43.091 42.059 -0.038 0.000 1.271 176 L HN -0.079 nan 8.230 nan 0.000 0.443 177 K N 1.164 121.498 120.400 -0.110 0.000 2.380 177 K HA 0.090 4.409 4.320 -0.003 0.000 0.267 177 K C -0.763 175.791 176.600 -0.076 0.000 0.990 177 K CA 0.110 56.334 56.287 -0.105 0.000 0.946 177 K CB 0.404 32.864 32.500 -0.067 0.000 0.937 177 K HN 0.428 nan 8.250 nan 0.000 0.491 178 D N 2.578 122.928 120.400 -0.082 0.000 2.402 178 D HA 0.179 4.817 4.640 -0.003 0.000 0.252 178 D C -1.813 174.471 176.300 -0.028 0.000 1.294 178 D CA -1.905 52.060 54.000 -0.058 0.000 0.948 178 D CB 1.382 42.140 40.800 -0.070 0.000 1.202 178 D HN 0.067 nan 8.370 nan 0.000 0.561 179 P HA -0.115 nan 4.420 nan 0.000 0.221 179 P C 0.672 178.068 177.300 0.161 0.000 1.145 179 P CA 0.733 63.915 63.100 0.136 0.000 0.795 179 P CB 0.847 32.517 31.700 -0.050 0.000 0.775 180 D N -0.766 119.662 120.400 0.047 0.000 2.103 180 D HA -0.045 4.593 4.640 -0.003 0.000 0.199 180 D C 2.203 178.521 176.300 0.029 0.000 0.978 180 D CA 1.115 55.134 54.000 0.033 0.000 0.829 180 D CB -0.611 40.193 40.800 0.007 0.000 0.981 180 D HN 0.114 nan 8.370 nan 0.000 0.464 181 M N -0.303 119.282 119.600 -0.024 0.000 2.067 181 M HA -0.150 4.328 4.480 -0.003 0.000 0.260 181 M C 2.269 178.471 176.300 -0.163 0.000 1.069 181 M CA 0.920 56.176 55.300 -0.073 0.000 1.117 181 M CB -0.271 32.255 32.600 -0.125 0.000 1.334 181 M HN -0.092 nan 8.290 nan 0.000 0.407 182 V N -0.798 118.944 119.914 -0.287 0.000 2.252 182 V HA -0.292 3.826 4.120 -0.003 0.000 0.249 182 V C 1.809 177.456 176.094 -0.745 0.000 1.056 182 V CA 2.202 64.094 62.300 -0.681 0.000 1.022 182 V CB -0.788 30.597 31.823 -0.730 0.000 0.641 182 V HN 0.582 nan 8.190 nan 0.000 0.445 183 W N -0.223 121.020 121.300 -0.095 0.000 2.518 183 W HA -0.018 4.641 4.660 -0.003 0.000 0.273 183 W C 2.265 178.829 176.519 0.076 0.000 1.247 183 W CA 0.930 58.321 57.345 0.076 0.000 1.288 183 W CB -0.293 29.223 29.460 0.093 0.000 1.107 183 W HN 0.294 nan 8.180 nan 0.000 0.586 184 D N -0.199 120.313 120.400 0.187 0.000 2.097 184 D HA -0.241 4.398 4.640 -0.003 0.000 0.197 184 D C 1.850 178.263 176.300 0.189 0.000 0.984 184 D CA 1.270 55.373 54.000 0.170 0.000 0.826 184 D CB -0.438 40.452 40.800 0.150 0.000 0.973 184 D HN 0.104 nan 8.370 nan 0.000 0.460 185 F N -0.281 119.666 119.950 -0.006 0.000 2.051 185 F HA -0.166 4.359 4.527 -0.002 0.000 0.296 185 F C 1.890 177.773 175.800 0.138 0.000 1.122 185 F CA 1.479 59.486 58.000 0.012 0.000 1.201 185 F CB -0.258 38.682 39.000 -0.100 0.000 0.978 185 F HN 0.024 nan 8.300 nan 0.000 0.472 186 W N 1.155 122.493 121.300 0.062 0.000 2.317 186 W HA -0.242 4.417 4.660 -0.002 0.000 0.318 186 W C 3.162 179.636 176.519 -0.075 0.000 1.227 186 W CA 2.053 59.356 57.345 -0.070 0.000 1.269 186 W CB -1.820 27.556 29.460 -0.142 0.000 1.155 186 W HN 0.277 nan 8.180 nan 0.000 0.484 187 S N -0.189 115.684 115.700 0.289 0.000 2.382 187 S HA -0.180 4.289 4.470 -0.003 0.000 0.228 187 S C 1.989 176.613 174.600 0.040 0.000 1.027 187 S CA 1.473 59.764 58.200 0.153 0.000 0.991 187 S CB -0.965 62.349 63.200 0.190 0.000 0.823 187 S HN 0.272 nan 8.310 nan 0.000 0.469 188 L N 0.039 121.270 121.223 0.014 0.000 2.179 188 L HA 0.165 4.504 4.340 -0.003 0.000 0.208 188 L C 0.999 177.787 176.870 -0.137 0.000 1.096 188 L CA 0.549 55.363 54.840 -0.044 0.000 0.779 188 L CB -0.088 41.953 42.059 -0.030 0.000 0.922 188 L HN 0.131 nan 8.230 nan 0.000 0.443 189 R N 0.580 120.932 120.500 -0.246 0.000 2.575 189 R HA 0.214 4.553 4.340 -0.003 0.000 0.281 189 R C -1.900 174.291 176.300 -0.182 0.000 1.272 189 R CA -2.142 53.783 56.100 -0.291 0.000 1.417 189 R CB 0.104 30.028 30.300 -0.626 0.000 1.121 189 R HN 0.013 nan 8.270 nan 0.000 0.583 190 P HA -0.103 nan 4.420 nan 0.000 0.236 190 P C 0.000 177.216 177.300 -0.141 0.000 1.172 190 P CA 0.757 63.769 63.100 -0.147 0.000 0.759 190 P CB 0.521 32.142 31.700 -0.132 0.000 0.843 191 E N 0.589 120.719 120.200 -0.116 0.000 2.204 191 E HA -0.126 4.222 4.350 -0.003 0.000 0.194 191 E C 2.175 178.704 176.600 -0.117 0.000 0.989 191 E CA 1.503 57.846 56.400 -0.096 0.000 0.824 191 E CB -0.945 28.721 29.700 -0.057 0.000 0.756 191 E HN 0.403 nan 8.360 nan 0.000 0.477 192 S N 0.722 116.337 115.700 -0.142 0.000 2.447 192 S HA -0.096 4.372 4.470 -0.003 0.000 0.233 192 S C 1.908 176.348 174.600 -0.267 0.000 1.006 192 S CA 0.427 58.508 58.200 -0.199 0.000 0.957 192 S CB -0.500 62.563 63.200 -0.229 0.000 0.773 192 S HN 0.177 nan 8.310 nan 0.000 0.507 193 L N 1.027 122.119 121.223 -0.218 0.000 2.010 193 L HA -0.295 4.043 4.340 -0.003 0.000 0.219 193 L C 2.828 179.685 176.870 -0.023 0.000 1.077 193 L CA 2.399 57.145 54.840 -0.156 0.000 0.773 193 L CB -0.990 40.977 42.059 -0.154 0.000 0.892 193 L HN 0.512 nan 8.230 nan 0.000 0.436 194 H N -0.883 118.073 119.070 -0.189 0.000 2.254 194 H HA -0.286 4.268 4.556 -0.002 0.000 0.294 194 H C 2.442 177.571 175.328 -0.332 0.000 1.071 194 H CA 1.802 57.705 56.048 -0.241 0.000 1.228 194 H CB 0.190 29.782 29.762 -0.284 0.000 1.358 194 H HN 0.213 nan 8.280 nan 0.000 0.495 195 Q N 0.620 120.169 119.800 -0.418 0.000 2.135 195 Q HA -0.113 4.226 4.340 -0.003 0.000 0.204 195 Q C 2.375 178.112 176.000 -0.437 0.000 0.981 195 Q CA 1.698 57.100 55.803 -0.667 0.000 0.856 195 Q CB -0.513 27.464 28.738 -1.270 0.000 0.902 195 Q HN 0.364 nan 8.270 nan 0.000 0.425 196 V N 0.115 119.824 119.914 -0.341 0.000 2.282 196 V HA -0.313 3.806 4.120 -0.003 0.000 0.249 196 V C 2.265 178.507 176.094 0.246 0.000 1.057 196 V CA 2.087 64.328 62.300 -0.098 0.000 1.032 196 V CB -0.826 30.800 31.823 -0.329 0.000 0.645 196 V HN 0.388 nan 8.190 nan 0.000 0.447 197 S N -0.547 115.301 115.700 0.248 0.000 2.368 197 S HA -0.207 4.261 4.470 -0.003 0.000 0.225 197 S C 1.761 176.585 174.600 0.374 0.000 1.030 197 S CA 1.945 60.406 58.200 0.436 0.000 0.999 197 S CB -0.489 63.019 63.200 0.513 0.000 0.844 197 S HN 0.626 nan 8.310 nan 0.000 0.459 198 F N 1.981 121.881 119.950 -0.084 0.000 2.146 198 F HA -0.063 4.462 4.527 -0.002 0.000 0.298 198 F C 1.953 177.780 175.800 0.046 0.000 1.096 198 F CA 0.908 58.844 58.000 -0.106 0.000 1.275 198 F CB -0.314 38.436 39.000 -0.417 0.000 1.008 198 F HN 0.136 nan 8.300 nan 0.000 0.480 199 L N -0.236 121.039 121.223 0.085 0.000 2.046 199 L HA -0.173 4.166 4.340 -0.003 0.000 0.208 199 L C 1.698 178.500 176.870 -0.114 0.000 1.077 199 L CA 1.921 56.756 54.840 -0.009 0.000 0.747 199 L CB -1.132 40.984 42.059 0.095 0.000 0.896 199 L HN 0.132 nan 8.230 nan 0.000 0.432 200 F N -0.387 119.613 119.950 0.085 0.000 2.811 200 F HA 0.093 4.619 4.527 -0.003 0.000 0.301 200 F C 1.705 177.541 175.800 0.061 0.000 1.151 200 F CA 0.304 58.368 58.000 0.107 0.000 1.412 200 F CB -0.602 38.508 39.000 0.182 0.000 1.113 200 F HN 0.190 nan 8.300 nan 0.000 0.579 201 S N -1.100 114.668 115.700 0.114 0.000 2.671 201 S HA 0.098 4.566 4.470 -0.003 0.000 0.272 201 S C 1.073 175.644 174.600 -0.049 0.000 1.174 201 S CA -0.671 57.557 58.200 0.046 0.000 1.004 201 S CB 0.547 63.775 63.200 0.048 0.000 1.077 201 S HN 0.083 nan 8.310 nan 0.000 0.553 202 D N 0.423 120.792 120.400 -0.051 0.000 2.265 202 D HA -0.055 4.583 4.640 -0.003 0.000 0.208 202 D C 1.688 177.935 176.300 -0.089 0.000 0.977 202 D CA 0.738 54.706 54.000 -0.053 0.000 0.871 202 D CB -0.202 40.578 40.800 -0.033 0.000 0.925 202 D HN 0.364 nan 8.370 nan 0.000 0.485 203 R N 0.383 120.769 120.500 -0.190 0.000 2.307 203 R HA 0.063 4.401 4.340 -0.003 0.000 0.199 203 R C 2.063 178.241 176.300 -0.204 0.000 1.000 203 R CA 0.427 56.387 56.100 -0.234 0.000 1.023 203 R CB -0.692 29.277 30.300 -0.552 0.000 0.908 203 R HN 0.188 nan 8.270 nan 0.000 0.473 204 G N 0.747 109.428 108.800 -0.198 0.000 2.509 204 G HA2 -0.086 3.872 3.960 -0.003 0.000 0.218 204 G HA3 -0.086 3.872 3.960 -0.003 0.000 0.218 204 G C 0.799 175.670 174.900 -0.050 0.000 1.124 204 G CA 0.225 45.248 45.100 -0.128 0.000 0.776 204 G HN 0.243 nan 8.290 nan 0.000 0.547 205 I N 1.127 121.675 120.570 -0.036 0.000 2.714 205 I HA 0.237 4.406 4.170 -0.003 0.000 0.276 205 I C -2.728 173.395 176.117 0.011 0.000 1.196 205 I CA -1.955 59.339 61.300 -0.009 0.000 1.068 205 I CB 2.411 40.394 38.000 -0.028 0.000 1.291 205 I HN -0.184 nan 8.210 nan 0.000 0.530 206 P HA -0.018 nan 4.420 nan 0.000 0.268 206 P C -0.322 177.013 177.300 0.059 0.000 1.205 206 P CA -0.097 63.048 63.100 0.074 0.000 0.771 206 P CB 0.630 32.401 31.700 0.119 0.000 0.858 207 D N 3.011 123.452 120.400 0.067 0.000 2.508 207 D HA 0.306 4.945 4.640 -0.003 0.000 0.224 207 D C 0.825 177.222 176.300 0.161 0.000 1.171 207 D CA 0.871 54.927 54.000 0.093 0.000 1.006 207 D CB -1.041 39.747 40.800 -0.020 0.000 1.073 207 D HN 0.578 nan 8.370 nan 0.000 0.513 208 G N 3.562 112.416 108.800 0.091 0.000 2.760 208 G HA2 -0.244 3.715 3.960 -0.003 0.000 0.246 208 G HA3 -0.244 3.715 3.960 -0.003 0.000 0.246 208 G C 0.628 175.367 174.900 -0.267 0.000 1.359 208 G CA -0.459 44.548 45.100 -0.154 0.000 0.861 208 G HN 0.592 nan 8.290 nan 0.000 0.541 209 H N 0.352 119.294 119.070 -0.213 0.000 2.551 209 H HA 0.097 4.652 4.556 -0.003 0.000 0.266 209 H C 2.664 177.787 175.328 -0.342 0.000 0.964 209 H CA 1.103 56.844 56.048 -0.512 0.000 1.180 209 H CB 0.290 29.237 29.762 -1.358 0.000 1.408 209 H HN 0.505 nan 8.280 nan 0.000 0.563 210 R N 0.267 120.698 120.500 -0.116 0.000 2.240 210 R HA -0.001 4.337 4.340 -0.003 0.000 0.203 210 R C 0.326 176.439 176.300 -0.312 0.000 1.011 210 R CA 0.518 56.508 56.100 -0.184 0.000 1.007 210 R CB 0.081 30.172 30.300 -0.349 0.000 0.911 210 R HN 0.375 nan 8.270 nan 0.000 0.468 211 H N 0.245 119.329 119.070 0.024 0.000 2.524 211 H HA 0.233 4.788 4.556 -0.003 0.000 0.297 211 H C -0.064 175.343 175.328 0.131 0.000 1.115 211 H CA -0.299 55.778 56.048 0.047 0.000 1.027 211 H CB 0.059 29.836 29.762 0.025 0.000 1.591 211 H HN 0.110 nan 8.280 nan 0.000 0.543 212 M N -1.877 117.907 119.600 0.307 0.000 2.631 212 M HA 0.537 5.015 4.480 -0.003 0.000 0.288 212 M C -1.237 175.354 176.300 0.484 0.000 1.260 212 M CA -1.203 54.309 55.300 0.354 0.000 0.842 212 M CB 2.181 34.977 32.600 0.327 0.000 1.743 212 M HN -0.201 nan 8.290 nan 0.000 0.461 213 N N 0.039 118.952 118.700 0.354 0.000 2.447 213 N HA 0.790 5.528 4.740 -0.003 0.000 0.271 213 N C -0.636 174.802 175.510 -0.120 0.000 1.226 213 N CA -0.174 52.963 53.050 0.144 0.000 0.980 213 N CB 1.532 39.941 38.487 -0.129 0.000 1.206 213 N HN 0.900 nan 8.380 nan 0.000 0.558 214 G N -0.616 107.663 108.800 -0.869 0.000 2.571 214 G HA2 0.657 4.616 3.960 -0.003 0.000 0.304 214 G HA3 0.657 4.616 3.960 -0.003 0.000 0.304 214 G C -1.802 171.944 174.900 -1.924 0.000 1.314 214 G CA -0.246 43.898 45.100 -1.595 0.000 0.975 214 G HN 0.363 nan 8.290 nan 0.000 0.485 215 Y N -0.465 119.312 120.300 -0.872 0.000 2.562 215 Y HA 0.517 5.066 4.550 -0.003 0.000 0.345 215 Y C 1.124 176.871 175.900 -0.254 0.000 1.045 215 Y CA -0.342 57.428 58.100 -0.550 0.000 1.028 215 Y CB 2.548 40.721 38.460 -0.478 0.000 1.297 215 Y HN 0.626 nan 8.280 nan 0.000 0.463 216 G N -0.233 108.630 108.800 0.105 0.000 2.623 216 G HA2 0.157 4.115 3.960 -0.003 0.000 0.214 216 G HA3 0.157 4.115 3.960 -0.003 0.000 0.214 216 G C 0.847 175.862 174.900 0.191 0.000 1.138 216 G CA 0.832 46.093 45.100 0.267 0.000 0.794 216 G HN 0.706 nan 8.290 nan 0.000 0.535 217 S N -0.820 114.853 115.700 -0.045 0.000 1.694 217 S HA -0.247 4.222 4.470 -0.003 0.000 0.236 217 S C 0.964 175.387 174.600 -0.296 0.000 0.821 217 S CA 1.406 59.443 58.200 -0.271 0.000 1.530 217 S CB -1.289 61.685 63.200 -0.377 0.000 1.703 217 S HN 0.692 nan 8.310 nan 0.000 0.517 218 H N 1.667 120.685 119.070 -0.086 0.000 2.730 218 H HA 0.298 4.853 4.556 -0.003 0.000 0.376 218 H C 0.395 175.574 175.328 -0.248 0.000 1.299 218 H CA 0.924 56.828 56.048 -0.241 0.000 1.447 218 H CB 0.073 29.551 29.762 -0.473 0.000 1.493 218 H HN 0.348 nan 8.280 nan 0.000 0.619 219 T N 2.699 117.153 114.554 -0.165 0.000 2.767 219 T HA 0.299 4.648 4.350 -0.003 0.000 0.288 219 T C 0.012 174.653 174.700 -0.099 0.000 0.963 219 T CA -0.246 61.776 62.100 -0.131 0.000 1.019 219 T CB -0.038 68.826 68.868 -0.007 0.000 0.923 219 T HN 0.212 nan 8.240 nan 0.000 0.468 220 F N 1.510 121.539 119.950 0.131 0.000 2.535 220 F HA 0.638 5.163 4.527 -0.003 0.000 0.367 220 F C 0.637 176.616 175.800 0.298 0.000 1.096 220 F CA -1.126 57.011 58.000 0.228 0.000 1.088 220 F CB 1.255 40.466 39.000 0.353 0.000 1.387 220 F HN 0.209 nan 8.300 nan 0.000 0.494 221 K N 1.419 122.120 120.400 0.502 0.000 2.397 221 K HA 0.602 4.920 4.320 -0.003 0.000 0.253 221 K C -1.909 174.832 176.600 0.235 0.000 0.932 221 K CA -0.419 56.088 56.287 0.367 0.000 0.795 221 K CB 1.244 33.942 32.500 0.330 0.000 1.159 221 K HN 0.561 nan 8.250 nan 0.000 0.424 222 L N 3.729 125.041 121.223 0.147 0.000 2.325 222 L HA 0.611 4.950 4.340 -0.003 0.000 0.278 222 L C -0.771 176.109 176.870 0.017 0.000 1.023 222 L CA -1.314 53.581 54.840 0.092 0.000 0.811 222 L CB 1.960 44.072 42.059 0.087 0.000 1.249 222 L HN 0.325 nan 8.230 nan 0.000 0.431 223 V N 1.322 121.243 119.914 0.011 0.000 2.577 223 V HA 0.346 4.465 4.120 -0.003 0.000 0.303 223 V C -0.398 175.701 176.094 0.007 0.000 1.042 223 V CA -0.894 61.388 62.300 -0.031 0.000 0.872 223 V CB 1.775 33.588 31.823 -0.017 0.000 0.998 223 V HN 0.914 nan 8.190 nan 0.000 0.423 224 N N 3.895 122.592 118.700 -0.005 0.000 2.476 224 N HA 0.510 5.249 4.740 -0.003 0.000 0.287 224 N C 1.053 176.565 175.510 0.004 0.000 1.262 224 N CA -0.121 52.932 53.050 0.005 0.000 0.980 224 N CB 0.989 39.467 38.487 -0.015 0.000 1.163 224 N HN 0.573 nan 8.380 nan 0.000 0.592 225 A N -0.548 122.274 122.820 0.003 0.000 2.125 225 A HA -0.120 4.198 4.320 -0.003 0.000 0.219 225 A C 1.411 178.994 177.584 -0.000 0.000 1.156 225 A CA 1.151 53.190 52.037 0.004 0.000 0.671 225 A CB -1.177 17.825 19.000 0.003 0.000 0.794 225 A HN 0.822 nan 8.150 nan 0.000 0.459 226 N N -1.616 117.079 118.700 -0.009 0.000 2.422 226 N HA 0.256 4.994 4.740 -0.003 0.000 0.181 226 N C 1.034 176.543 175.510 -0.001 0.000 1.080 226 N CA 0.453 53.496 53.050 -0.011 0.000 0.893 226 N CB 0.226 38.697 38.487 -0.026 0.000 0.973 226 N HN 0.567 nan 8.380 nan 0.000 0.456 227 G N 1.037 109.843 108.800 0.010 0.000 2.176 227 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.232 227 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.232 227 G C -0.282 174.644 174.900 0.043 0.000 0.986 227 G CA -0.368 44.762 45.100 0.051 0.000 0.643 227 G HN 0.313 nan 8.290 nan 0.000 0.522 228 E N 0.590 120.767 120.200 -0.038 0.000 2.354 228 E HA 0.631 4.980 4.350 -0.003 0.000 0.269 228 E C 0.494 176.962 176.600 -0.220 0.000 1.036 228 E CA 0.469 56.795 56.400 -0.123 0.000 0.876 228 E CB 1.347 30.978 29.700 -0.116 0.000 1.009 228 E HN 0.777 nan 8.360 nan 0.000 0.416 229 A N 2.051 124.608 122.820 -0.439 0.000 2.423 229 A HA 0.798 5.116 4.320 -0.003 0.000 0.304 229 A C -0.867 176.444 177.584 -0.454 0.000 1.104 229 A CA -0.688 51.052 52.037 -0.495 0.000 0.757 229 A CB 1.355 19.827 19.000 -0.880 0.000 1.313 229 A HN 0.475 nan 8.150 nan 0.000 0.423 230 V N -2.393 117.457 119.914 -0.107 0.000 3.188 230 V HA 0.752 4.871 4.120 -0.003 0.000 0.305 230 V C -1.434 174.751 176.094 0.152 0.000 1.232 230 V CA -1.086 61.272 62.300 0.096 0.000 1.043 230 V CB 1.022 32.900 31.823 0.092 0.000 1.068 230 V HN 0.802 nan 8.190 nan 0.000 0.439 231 Y N 1.070 121.571 120.300 0.335 0.000 2.403 231 Y HA 0.856 5.404 4.550 -0.003 0.000 0.323 231 Y C 0.715 176.789 175.900 0.290 0.000 1.226 231 Y CA -0.127 58.145 58.100 0.286 0.000 1.235 231 Y CB 1.573 40.194 38.460 0.268 0.000 1.248 231 Y HN 1.290 nan 8.280 nan 0.000 0.489 232 C N 0.222 119.779 119.300 0.428 0.000 3.320 232 C HA 0.795 5.254 4.460 -0.003 0.000 0.335 232 C C -1.663 173.194 174.990 -0.222 0.000 1.430 232 C CA -1.253 57.845 59.018 0.134 0.000 1.271 232 C CB 1.985 29.633 27.740 -0.152 0.000 1.609 232 C HN 0.740 nan 8.230 nan 0.000 0.457 233 K N 0.400 120.556 120.400 -0.406 0.000 2.385 233 K HA 0.726 5.045 4.320 -0.003 0.000 0.248 233 K C -1.771 174.616 176.600 -0.355 0.000 0.955 233 K CA -0.128 55.922 56.287 -0.394 0.000 0.816 233 K CB 1.873 34.121 32.500 -0.419 0.000 1.250 233 K HN 0.731 nan 8.250 nan 0.000 0.434 234 F N 1.022 121.012 119.950 0.067 0.000 2.495 234 F HA 0.419 4.944 4.527 -0.002 0.000 0.327 234 F C 0.492 176.269 175.800 -0.040 0.000 1.103 234 F CA -0.447 57.547 58.000 -0.009 0.000 0.949 234 F CB 1.497 40.468 39.000 -0.048 0.000 1.142 234 F HN 0.272 nan 8.300 nan 0.000 0.457 235 H N 2.482 121.536 119.070 -0.026 0.000 2.865 235 H HA 0.309 4.863 4.556 -0.002 0.000 0.362 235 H C -1.637 173.707 175.328 0.026 0.000 1.114 235 H CA -0.878 55.157 56.048 -0.022 0.000 1.208 235 H CB 2.356 32.166 29.762 0.080 0.000 1.727 235 H HN 0.701 nan 8.280 nan 0.000 0.534 236 Y N 0.877 121.082 120.300 -0.159 0.000 2.402 236 Y HA 0.378 4.926 4.550 -0.003 0.000 0.325 236 Y C -0.416 175.631 175.900 0.246 0.000 1.009 236 Y CA -1.360 56.763 58.100 0.038 0.000 1.278 236 Y CB 0.747 39.160 38.460 -0.078 0.000 1.105 236 Y HN 0.120 nan 8.280 nan 0.000 0.476 237 K N 2.130 122.814 120.400 0.474 0.000 2.298 237 K HA 0.149 4.468 4.320 -0.003 0.000 0.280 237 K C 0.222 177.080 176.600 0.430 0.000 1.032 237 K CA -0.304 56.226 56.287 0.405 0.000 0.958 237 K CB 1.774 34.489 32.500 0.358 0.000 0.978 237 K HN 0.792 nan 8.250 nan 0.000 0.472 238 T N 1.511 116.228 114.554 0.272 0.000 2.888 238 T HA 0.022 4.371 4.350 -0.003 0.000 0.301 238 T C 0.398 174.997 174.700 -0.170 0.000 1.001 238 T CA -0.276 61.681 62.100 -0.238 0.000 1.147 238 T CB 0.148 68.921 68.868 -0.158 0.000 0.931 238 T HN 0.299 nan 8.240 nan 0.000 0.541 239 D N 3.766 123.978 120.400 -0.315 0.000 2.340 239 D HA 0.050 4.689 4.640 -0.003 0.000 0.220 239 D C 1.337 177.540 176.300 -0.163 0.000 1.039 239 D CA 0.429 54.344 54.000 -0.142 0.000 0.866 239 D CB 0.474 41.217 40.800 -0.094 0.000 0.913 239 D HN 0.594 nan 8.370 nan 0.000 0.523 240 Q N 0.054 119.689 119.800 -0.274 0.000 2.319 240 Q HA 0.353 4.692 4.340 -0.003 0.000 0.202 240 Q C 0.614 176.598 176.000 -0.027 0.000 0.896 240 Q CA 0.056 55.726 55.803 -0.220 0.000 0.942 240 Q CB 0.947 29.397 28.738 -0.481 0.000 1.083 240 Q HN 0.179 nan 8.270 nan 0.000 0.510 241 G N 0.744 109.546 108.800 0.003 0.000 2.728 241 G HA2 -0.196 3.763 3.960 -0.003 0.000 0.686 241 G HA3 -0.196 3.763 3.960 -0.003 0.000 0.686 241 G C -0.619 174.403 174.900 0.202 0.000 1.337 241 G CA -0.950 44.215 45.100 0.109 0.000 0.861 241 G HN 0.094 nan 8.290 nan 0.000 0.597 242 I N 1.359 122.028 120.570 0.166 0.000 2.618 242 I HA 0.351 4.520 4.170 -0.003 0.000 0.284 242 I C 0.686 176.883 176.117 0.133 0.000 1.146 242 I CA 0.708 62.115 61.300 0.179 0.000 1.425 242 I CB 1.159 39.254 38.000 0.158 0.000 1.383 242 I HN 0.756 nan 8.210 nan 0.000 0.562 243 K N 6.008 126.479 120.400 0.118 0.000 2.550 243 K HA 0.421 4.740 4.320 -0.003 0.000 0.252 243 K C -1.323 175.272 176.600 -0.009 0.000 0.943 243 K CA -0.630 55.632 56.287 -0.042 0.000 0.806 243 K CB 1.677 33.943 32.500 -0.390 0.000 1.289 243 K HN 0.543 nan 8.250 nan 0.000 0.435 244 N N 3.048 121.734 118.700 -0.024 0.000 2.453 244 N HA 0.533 5.271 4.740 -0.003 0.000 0.290 244 N C -1.075 174.415 175.510 -0.034 0.000 1.250 244 N CA -0.610 52.433 53.050 -0.012 0.000 0.815 244 N CB 1.260 39.742 38.487 -0.008 0.000 1.381 244 N HN 0.397 nan 8.380 nan 0.000 0.510 245 L N 0.652 121.855 121.223 -0.033 0.000 2.325 245 L HA 0.396 4.735 4.340 -0.003 0.000 0.278 245 L C 0.865 177.709 176.870 -0.043 0.000 1.023 245 L CA -0.764 54.045 54.840 -0.052 0.000 0.811 245 L CB 1.639 43.652 42.059 -0.077 0.000 1.249 245 L HN 0.620 nan 8.230 nan 0.000 0.431 246 S N 1.016 116.690 115.700 -0.042 0.000 2.593 246 S HA 0.163 4.631 4.470 -0.003 0.000 0.269 246 S C 1.191 175.775 174.600 -0.026 0.000 1.334 246 S CA -0.860 57.324 58.200 -0.027 0.000 1.015 246 S CB 1.435 64.621 63.200 -0.024 0.000 0.912 246 S HN 0.345 nan 8.310 nan 0.000 0.541 247 V N 1.621 121.531 119.914 -0.007 0.000 2.282 247 V HA -0.217 3.901 4.120 -0.003 0.000 0.249 247 V C 2.784 178.873 176.094 -0.008 0.000 1.057 247 V CA 2.499 64.800 62.300 0.002 0.000 1.032 247 V CB -1.241 30.599 31.823 0.029 0.000 0.645 247 V HN 1.052 nan 8.190 nan 0.000 0.447 248 E N -0.113 120.082 120.200 -0.009 0.000 2.031 248 E HA -0.274 4.074 4.350 -0.003 0.000 0.193 248 E C 1.942 178.519 176.600 -0.037 0.000 0.994 248 E CA 1.710 58.100 56.400 -0.015 0.000 0.800 248 E CB -0.119 29.575 29.700 -0.010 0.000 0.752 248 E HN 0.616 nan 8.360 nan 0.000 0.447 249 D N 0.184 120.553 120.400 -0.052 0.000 2.123 249 D HA -0.159 4.480 4.640 -0.003 0.000 0.196 249 D C 1.792 178.022 176.300 -0.117 0.000 0.992 249 D CA 1.446 55.395 54.000 -0.085 0.000 0.833 249 D CB -0.410 40.334 40.800 -0.094 0.000 0.954 249 D HN 0.303 nan 8.370 nan 0.000 0.455 250 A N 0.864 123.623 122.820 -0.102 0.000 1.902 250 A HA -0.067 4.251 4.320 -0.003 0.000 0.217 250 A C 2.301 179.835 177.584 -0.084 0.000 1.181 250 A CA 2.308 54.279 52.037 -0.110 0.000 0.623 250 A CB -0.779 18.178 19.000 -0.072 0.000 0.818 250 A HN 0.242 nan 8.150 nan 0.000 0.443 251 A N -0.573 122.216 122.820 -0.053 0.000 1.902 251 A HA -0.154 4.164 4.320 -0.003 0.000 0.217 251 A C 2.269 179.827 177.584 -0.043 0.000 1.181 251 A CA 1.674 53.691 52.037 -0.034 0.000 0.623 251 A CB -0.483 18.508 19.000 -0.016 0.000 0.818 251 A HN 0.539 nan 8.150 nan 0.000 0.443 252 R N -0.458 120.009 120.500 -0.055 0.000 2.070 252 R HA -0.050 4.289 4.340 -0.003 0.000 0.233 252 R C 2.077 178.333 176.300 -0.073 0.000 1.137 252 R CA 1.542 57.609 56.100 -0.055 0.000 0.945 252 R CB -0.423 29.843 30.300 -0.058 0.000 0.845 252 R HN 0.529 nan 8.270 nan 0.000 0.430 253 L N 0.728 121.876 121.223 -0.125 0.000 2.042 253 L HA -0.207 4.131 4.340 -0.003 0.000 0.210 253 L C 2.651 179.465 176.870 -0.093 0.000 1.076 253 L CA 1.694 56.435 54.840 -0.166 0.000 0.749 253 L CB -0.585 41.256 42.059 -0.364 0.000 0.893 253 L HN 0.372 nan 8.230 nan 0.000 0.432 254 S N -0.919 114.738 115.700 -0.072 0.000 2.402 254 S HA -0.293 4.176 4.470 -0.003 0.000 0.233 254 S C 1.940 176.531 174.600 -0.016 0.000 1.030 254 S CA 1.480 59.661 58.200 -0.031 0.000 1.003 254 S CB -0.344 62.842 63.200 -0.024 0.000 0.813 254 S HN 0.508 nan 8.310 nan 0.000 0.477 255 Q N 1.259 121.046 119.800 -0.021 0.000 2.134 255 Q HA -0.000 4.338 4.340 -0.003 0.000 0.195 255 Q C 1.952 177.948 176.000 -0.006 0.000 0.958 255 Q CA 1.404 57.200 55.803 -0.011 0.000 0.840 255 Q CB -0.283 28.448 28.738 -0.012 0.000 0.918 255 Q HN 0.795 nan 8.270 nan 0.000 0.467 256 E N 0.327 120.520 120.200 -0.013 0.000 2.106 256 E HA -0.113 4.236 4.350 -0.003 0.000 0.192 256 E C -0.066 176.543 176.600 0.016 0.000 0.984 256 E CA 0.979 57.378 56.400 -0.002 0.000 0.806 256 E CB 0.257 29.951 29.700 -0.009 0.000 0.750 256 E HN 0.138 nan 8.360 nan 0.000 0.458 257 D N -1.339 119.074 120.400 0.022 0.000 2.527 257 D HA 0.123 4.762 4.640 -0.003 0.000 0.242 257 D C -2.357 173.986 176.300 0.071 0.000 1.285 257 D CA -1.862 52.175 54.000 0.060 0.000 0.886 257 D CB 1.030 41.901 40.800 0.118 0.000 1.402 257 D HN -0.266 nan 8.370 nan 0.000 0.528 258 P HA -0.048 nan 4.420 nan 0.000 0.220 258 P C 0.130 177.476 177.300 0.077 0.000 1.144 258 P CA 0.968 64.097 63.100 0.048 0.000 0.800 258 P CB 0.301 32.019 31.700 0.031 0.000 0.772 259 D N -2.799 117.652 120.400 0.085 0.000 2.463 259 D HA 0.030 4.669 4.640 -0.003 0.000 0.224 259 D C 1.222 177.600 176.300 0.128 0.000 1.174 259 D CA -0.360 53.695 54.000 0.091 0.000 0.829 259 D CB -0.366 40.456 40.800 0.037 0.000 0.993 259 D HN 0.219 nan 8.370 nan 0.000 0.497 260 Y N 2.241 122.546 120.300 0.009 0.000 2.062 260 Y HA -0.342 4.206 4.550 -0.003 0.000 0.276 260 Y C 2.397 178.292 175.900 -0.009 0.000 1.189 260 Y CA 2.335 60.433 58.100 -0.003 0.000 1.130 260 Y CB -0.217 38.229 38.460 -0.022 0.000 0.959 260 Y HN 0.091 nan 8.280 nan 0.000 0.499 261 G N 0.199 109.011 108.800 0.020 0.000 2.446 261 G HA2 -0.280 3.679 3.960 -0.003 0.000 0.217 261 G HA3 -0.280 3.679 3.960 -0.003 0.000 0.217 261 G C 1.643 176.568 174.900 0.042 0.000 1.168 261 G CA 1.424 46.423 45.100 -0.167 0.000 0.771 261 G HN 0.532 nan 8.290 nan 0.000 0.551 262 I N -0.027 120.631 120.570 0.147 0.000 2.142 262 I HA -0.171 3.998 4.170 -0.003 0.000 0.240 262 I C 2.855 179.050 176.117 0.131 0.000 1.078 262 I CA 1.408 62.816 61.300 0.180 0.000 1.343 262 I CB -0.330 37.745 38.000 0.125 0.000 1.046 262 I HN 0.126 nan 8.210 nan 0.000 0.405 263 R N 1.016 121.542 120.500 0.043 0.000 2.097 263 R HA -0.282 4.057 4.340 -0.003 0.000 0.236 263 R C 2.051 178.367 176.300 0.026 0.000 1.135 263 R CA 2.653 58.772 56.100 0.032 0.000 0.934 263 R CB -0.468 29.824 30.300 -0.013 0.000 0.846 263 R HN 0.351 nan 8.270 nan 0.000 0.431 264 D N -0.172 120.137 120.400 -0.150 0.000 2.127 264 D HA -0.246 4.393 4.640 -0.003 0.000 0.190 264 D C 1.940 178.231 176.300 -0.016 0.000 1.000 264 D CA 1.795 55.685 54.000 -0.184 0.000 0.839 264 D CB -0.168 40.379 40.800 -0.421 0.000 0.955 264 D HN 0.202 nan 8.370 nan 0.000 0.446 265 L N -0.537 120.711 121.223 0.042 0.000 1.989 265 L HA -0.079 4.259 4.340 -0.003 0.000 0.211 265 L C 2.121 179.099 176.870 0.180 0.000 1.071 265 L CA 1.807 56.722 54.840 0.124 0.000 0.749 265 L CB -1.152 41.025 42.059 0.198 0.000 0.890 265 L HN 0.249 nan 8.230 nan 0.000 0.431 266 F N 0.483 120.494 119.950 0.102 0.000 2.069 266 F HA -0.299 4.227 4.527 -0.002 0.000 0.298 266 F C 2.392 178.256 175.800 0.107 0.000 1.113 266 F CA 2.147 60.221 58.000 0.123 0.000 1.214 266 F CB -0.468 38.602 39.000 0.116 0.000 0.978 266 F HN 0.245 nan 8.300 nan 0.000 0.474 267 N N 0.770 119.662 118.700 0.320 0.000 2.069 267 N HA -0.198 4.541 4.740 -0.003 0.000 0.191 267 N C 2.022 177.570 175.510 0.063 0.000 1.031 267 N CA 1.561 54.728 53.050 0.194 0.000 0.852 267 N CB -1.043 37.541 38.487 0.161 0.000 1.018 267 N HN 0.430 nan 8.380 nan 0.000 0.423 268 A N 1.573 124.422 122.820 0.050 0.000 1.869 268 A HA -0.190 4.128 4.320 -0.003 0.000 0.218 268 A C 2.375 179.973 177.584 0.023 0.000 1.203 268 A CA 1.581 53.631 52.037 0.022 0.000 0.638 268 A CB -0.996 18.020 19.000 0.025 0.000 0.831 268 A HN 0.295 nan 8.150 nan 0.000 0.450 269 I N -0.456 120.150 120.570 0.059 0.000 2.226 269 I HA -0.281 3.888 4.170 -0.003 0.000 0.245 269 I C 2.946 179.108 176.117 0.076 0.000 1.100 269 I CA 1.066 62.459 61.300 0.155 0.000 1.374 269 I CB -0.425 37.630 38.000 0.090 0.000 1.057 269 I HN 0.388 nan 8.210 nan 0.000 0.413 270 A N 0.670 123.434 122.820 -0.094 0.000 1.978 270 A HA -0.207 4.112 4.320 -0.003 0.000 0.220 270 A C 2.246 179.828 177.584 -0.003 0.000 1.170 270 A CA 2.292 54.279 52.037 -0.083 0.000 0.636 270 A CB -0.996 17.950 19.000 -0.090 0.000 0.810 270 A HN 0.549 nan 8.150 nan 0.000 0.448 271 T N -5.099 109.446 114.554 -0.015 0.000 3.086 271 T HA 0.437 4.785 4.350 -0.003 0.000 0.250 271 T C 1.348 175.972 174.700 -0.126 0.000 1.074 271 T CA 0.992 63.069 62.100 -0.038 0.000 0.988 271 T CB 0.363 69.220 68.868 -0.019 0.000 0.988 271 T HN 1.619 nan 8.240 nan 0.000 0.530 272 G N 2.130 110.793 108.800 -0.230 0.000 2.213 272 G HA2 -0.247 3.711 3.960 -0.003 0.000 0.236 272 G HA3 -0.247 3.711 3.960 -0.003 0.000 0.236 272 G C 0.267 174.683 174.900 -0.806 0.000 0.991 272 G CA -0.134 44.590 45.100 -0.626 0.000 0.629 272 G HN 0.575 nan 8.290 nan 0.000 0.517 273 K N 1.440 121.613 120.400 -0.378 0.000 2.715 273 K HA 0.290 4.608 4.320 -0.003 0.000 0.248 273 K C -0.195 176.326 176.600 -0.132 0.000 1.276 273 K CA -0.325 55.819 56.287 -0.239 0.000 1.209 273 K CB -0.373 32.059 32.500 -0.114 0.000 1.509 273 K HN 0.549 nan 8.250 nan 0.000 0.261 274 Y N 2.739 123.039 120.300 -0.000 0.000 2.721 274 Y HA -0.024 4.525 4.550 -0.003 0.000 0.329 274 Y C -1.355 174.536 175.900 -0.016 0.000 1.211 274 Y CA -2.035 56.074 58.100 0.014 0.000 1.512 274 Y CB -0.227 38.255 38.460 0.036 0.000 1.249 274 Y HN 0.335 nan 8.280 nan 0.000 0.549 275 P HA 0.146 nan 4.420 nan 0.000 0.278 275 P C -0.928 176.365 177.300 -0.012 0.000 1.238 275 P CA -0.382 62.674 63.100 -0.073 0.000 0.794 275 P CB 1.734 33.389 31.700 -0.076 0.000 0.955 276 S N 1.532 117.072 115.700 -0.265 0.000 2.588 276 S HA 0.711 5.180 4.470 -0.003 0.000 0.275 276 S C -1.445 173.104 174.600 -0.084 0.000 1.130 276 S CA -0.783 57.449 58.200 0.053 0.000 0.855 276 S CB 1.668 64.911 63.200 0.071 0.000 1.116 276 S HN 0.538 nan 8.310 nan 0.000 0.472 277 W N 0.571 121.991 121.300 0.200 0.000 2.915 277 W HA 0.400 5.058 4.660 -0.003 0.000 0.337 277 W C -0.930 175.733 176.519 0.240 0.000 1.102 277 W CA -0.771 56.730 57.345 0.260 0.000 1.224 277 W CB 2.543 32.235 29.460 0.386 0.000 1.416 277 W HN 0.598 nan 8.180 nan 0.000 0.503 278 T N 2.895 117.701 114.554 0.421 0.000 2.743 278 T HA 0.210 4.559 4.350 -0.003 0.000 0.293 278 T C -0.655 174.185 174.700 0.233 0.000 0.945 278 T CA -0.131 62.099 62.100 0.216 0.000 1.030 278 T CB 0.399 69.308 68.868 0.068 0.000 0.912 278 T HN 0.130 nan 8.240 nan 0.000 0.483 279 F N 4.397 124.390 119.950 0.071 0.000 2.420 279 F HA 0.498 5.024 4.527 -0.003 0.000 0.352 279 F C -0.683 175.105 175.800 -0.021 0.000 1.108 279 F CA -0.461 57.656 58.000 0.194 0.000 1.162 279 F CB 0.291 39.521 39.000 0.383 0.000 1.118 279 F HN 0.525 nan 8.300 nan 0.000 0.510 280 Y N 5.279 125.566 120.300 -0.022 0.000 2.634 280 Y HA 0.682 5.230 4.550 -0.003 0.000 0.340 280 Y C -0.300 175.547 175.900 -0.088 0.000 1.058 280 Y CA -1.318 56.775 58.100 -0.012 0.000 1.081 280 Y CB 1.729 40.150 38.460 -0.066 0.000 1.295 280 Y HN 0.448 nan 8.280 nan 0.000 0.487 281 I N -1.394 119.246 120.570 0.117 0.000 2.894 281 I HA 0.650 4.819 4.170 -0.003 0.000 0.302 281 I C -1.571 174.524 176.117 -0.037 0.000 1.188 281 I CA -1.133 60.150 61.300 -0.029 0.000 1.014 281 I CB 2.554 40.479 38.000 -0.124 0.000 1.242 281 I HN 0.502 nan 8.210 nan 0.000 0.430 282 Q N 2.283 122.073 119.800 -0.016 0.000 2.301 282 Q HA 0.790 5.129 4.340 -0.003 0.000 0.267 282 Q C -1.475 174.635 176.000 0.184 0.000 1.035 282 Q CA -1.105 54.782 55.803 0.140 0.000 0.856 282 Q CB 3.371 32.306 28.738 0.329 0.000 1.337 282 Q HN 0.588 nan 8.270 nan 0.000 0.450 283 V N 2.431 122.460 119.914 0.191 0.000 2.577 283 V HA 0.465 4.583 4.120 -0.003 0.000 0.303 283 V C -0.849 175.311 176.094 0.111 0.000 1.042 283 V CA -0.613 61.734 62.300 0.078 0.000 0.872 283 V CB 1.862 33.510 31.823 -0.293 0.000 0.998 283 V HN 0.763 nan 8.190 nan 0.000 0.423 284 M N 5.084 124.689 119.600 0.008 0.000 2.190 284 M HA 0.521 4.999 4.480 -0.003 0.000 0.312 284 M C 0.186 176.544 176.300 0.097 0.000 0.990 284 M CA -0.260 54.960 55.300 -0.133 0.000 0.927 284 M CB 1.954 34.021 32.600 -0.888 0.000 1.571 284 M HN 0.884 nan 8.290 nan 0.000 0.427 285 T N 1.106 115.743 114.554 0.138 0.000 2.788 285 T HA 0.262 4.610 4.350 -0.003 0.000 0.287 285 T C 0.768 175.676 174.700 0.346 0.000 1.007 285 T CA -0.397 61.833 62.100 0.216 0.000 1.005 285 T CB 0.431 69.378 68.868 0.133 0.000 1.012 285 T HN 0.532 nan 8.240 nan 0.000 0.530 286 F N 0.802 120.740 119.950 -0.021 0.000 2.269 286 F HA 0.035 4.561 4.527 -0.003 0.000 0.301 286 F C 2.333 178.172 175.800 0.064 0.000 1.082 286 F CA 0.444 58.469 58.000 0.042 0.000 1.360 286 F CB -1.522 37.468 39.000 -0.017 0.000 1.041 286 F HN 0.658 nan 8.300 nan 0.000 0.512 287 N N -0.282 118.554 118.700 0.227 0.000 2.171 287 N HA -0.163 4.576 4.740 -0.003 0.000 0.184 287 N C 1.739 177.309 175.510 0.100 0.000 1.021 287 N CA 0.856 53.984 53.050 0.130 0.000 0.854 287 N CB -0.138 38.401 38.487 0.087 0.000 0.994 287 N HN 0.378 nan 8.380 nan 0.000 0.426 288 Q N 0.673 120.533 119.800 0.099 0.000 2.124 288 Q HA -0.058 4.281 4.340 -0.003 0.000 0.202 288 Q C 2.224 178.248 176.000 0.040 0.000 0.977 288 Q CA 1.197 57.051 55.803 0.084 0.000 0.850 288 Q CB -0.116 28.696 28.738 0.123 0.000 0.901 288 Q HN 0.375 nan 8.270 nan 0.000 0.429 289 A N 1.539 124.359 122.820 -0.000 0.000 1.986 289 A HA -0.239 4.080 4.320 -0.003 0.000 0.220 289 A C 1.915 179.487 177.584 -0.019 0.000 1.171 289 A CA 1.424 53.401 52.037 -0.100 0.000 0.640 289 A CB -0.321 18.659 19.000 -0.034 0.000 0.811 289 A HN 0.251 nan 8.150 nan 0.000 0.451 290 E N -0.622 119.603 120.200 0.041 0.000 2.150 290 E HA -0.117 4.232 4.350 -0.003 0.000 0.193 290 E C 2.009 178.631 176.600 0.037 0.000 0.985 290 E CA 1.683 58.110 56.400 0.045 0.000 0.814 290 E CB -0.438 29.296 29.700 0.057 0.000 0.752 290 E HN 0.832 nan 8.360 nan 0.000 0.466 291 T N -2.060 112.523 114.554 0.049 0.000 3.086 291 T HA 0.072 4.420 4.350 -0.003 0.000 0.250 291 T C 0.546 175.272 174.700 0.043 0.000 1.074 291 T CA -0.467 61.651 62.100 0.030 0.000 0.988 291 T CB -0.551 68.333 68.868 0.027 0.000 0.988 291 T HN -0.045 nan 8.240 nan 0.000 0.530 292 F N 3.337 123.223 119.950 -0.106 0.000 2.571 292 F HA 0.266 4.791 4.527 -0.003 0.000 0.384 292 F C -1.378 174.327 175.800 -0.159 0.000 1.058 292 F CA -2.338 55.584 58.000 -0.131 0.000 1.200 292 F CB 1.085 39.964 39.000 -0.202 0.000 1.077 292 F HN 0.003 nan 8.300 nan 0.000 0.558 293 P HA -0.179 nan 4.420 nan 0.000 0.219 293 P C -0.567 176.142 177.300 -0.986 0.000 1.144 293 P CA 1.635 64.200 63.100 -0.892 0.000 0.806 293 P CB 0.036 31.033 31.700 -1.172 0.000 0.771 294 F N -3.077 116.587 119.950 -0.477 0.000 2.953 294 F HA 0.386 4.911 4.527 -0.002 0.000 0.360 294 F C 0.666 176.542 175.800 0.128 0.000 1.249 294 F CA -1.302 56.621 58.000 -0.127 0.000 1.063 294 F CB -0.371 38.577 39.000 -0.088 0.000 1.500 294 F HN -0.482 nan 8.300 nan 0.000 0.517 295 N N 2.982 121.904 118.700 0.371 0.000 2.406 295 N HA 0.241 4.979 4.740 -0.003 0.000 0.251 295 N C -1.885 173.705 175.510 0.134 0.000 1.069 295 N CA -2.475 50.686 53.050 0.185 0.000 0.947 295 N CB 0.947 39.522 38.487 0.146 0.000 1.111 295 N HN 0.121 nan 8.380 nan 0.000 0.497 296 P HA -0.078 nan 4.420 nan 0.000 0.225 296 P C 0.118 177.121 177.300 -0.495 0.000 1.148 296 P CA 0.985 63.756 63.100 -0.548 0.000 0.779 296 P CB -0.026 31.048 31.700 -1.043 0.000 0.780 297 F N -0.497 119.424 119.950 -0.049 0.000 2.641 297 F HA 0.240 4.765 4.527 -0.003 0.000 0.302 297 F C 0.812 176.587 175.800 -0.041 0.000 1.098 297 F CA -1.101 56.842 58.000 -0.094 0.000 1.318 297 F CB -0.602 38.319 39.000 -0.132 0.000 1.035 297 F HN -0.160 nan 8.300 nan 0.000 0.551 298 D N 1.413 121.871 120.400 0.098 0.000 2.365 298 D HA 0.043 4.681 4.640 -0.003 0.000 0.237 298 D C 1.211 177.516 176.300 0.009 0.000 1.190 298 D CA -0.049 53.993 54.000 0.070 0.000 0.867 298 D CB 0.836 41.678 40.800 0.070 0.000 1.050 298 D HN 0.075 nan 8.370 nan 0.000 0.491 299 L N 3.954 125.177 121.223 0.001 0.000 2.651 299 L HA -0.096 4.242 4.340 -0.003 0.000 0.236 299 L C 1.878 178.691 176.870 -0.094 0.000 1.173 299 L CA 1.640 56.436 54.840 -0.073 0.000 0.843 299 L CB -0.723 41.302 42.059 -0.057 0.000 0.964 299 L HN 0.581 nan 8.230 nan 0.000 0.454 300 T N -4.603 109.917 114.554 -0.058 0.000 3.122 300 T HA 0.170 4.518 4.350 -0.003 0.000 0.250 300 T C 0.650 175.339 174.700 -0.018 0.000 1.067 300 T CA -0.369 61.693 62.100 -0.063 0.000 0.966 300 T CB 0.087 68.922 68.868 -0.054 0.000 1.002 300 T HN -0.021 nan 8.240 nan 0.000 0.542 301 K N 1.794 122.161 120.400 -0.054 0.000 2.328 301 K HA 0.697 5.015 4.320 -0.003 0.000 0.246 301 K C -0.320 176.278 176.600 -0.003 0.000 0.955 301 K CA -0.767 55.509 56.287 -0.018 0.000 0.817 301 K CB 2.615 35.133 32.500 0.029 0.000 1.208 301 K HN 0.177 nan 8.250 nan 0.000 0.432 302 V N -2.326 117.645 119.914 0.094 0.000 3.103 302 V HA 0.611 4.730 4.120 -0.003 0.000 0.318 302 V C -1.154 175.158 176.094 0.364 0.000 1.114 302 V CA -1.046 61.281 62.300 0.045 0.000 1.020 302 V CB 1.792 33.601 31.823 -0.023 0.000 1.085 302 V HN 0.579 nan 8.190 nan 0.000 0.446 303 W N 1.161 122.457 121.300 -0.007 0.000 2.283 303 W HA 0.582 5.240 4.660 -0.002 0.000 0.317 303 W C -2.551 174.060 176.519 0.153 0.000 1.042 303 W CA -2.849 54.501 57.345 0.008 0.000 1.348 303 W CB 0.023 29.317 29.460 -0.277 0.000 1.216 303 W HN 0.417 nan 8.180 nan 0.000 0.404 304 P HA -0.106 nan 4.420 nan 0.000 0.258 304 P C 0.988 178.493 177.300 0.342 0.000 1.172 304 P CA 0.958 64.233 63.100 0.291 0.000 0.762 304 P CB 0.293 32.165 31.700 0.287 0.000 0.764 305 H N 2.386 121.581 119.070 0.209 0.000 2.431 305 H HA -0.244 4.310 4.556 -0.003 0.000 0.297 305 H C 2.051 177.444 175.328 0.108 0.000 1.115 305 H CA 1.204 57.334 56.048 0.136 0.000 1.277 305 H CB 0.232 30.036 29.762 0.069 0.000 1.372 305 H HN 0.451 nan 8.280 nan 0.000 0.516 306 K N 0.686 121.221 120.400 0.226 0.000 2.032 306 K HA -0.179 4.139 4.320 -0.003 0.000 0.209 306 K C 1.045 177.679 176.600 0.057 0.000 1.048 306 K CA 2.079 58.439 56.287 0.122 0.000 0.927 306 K CB 0.132 32.690 32.500 0.097 0.000 0.712 306 K HN 0.402 nan 8.250 nan 0.000 0.441 307 D N -1.324 119.111 120.400 0.058 0.000 2.346 307 D HA -0.034 4.604 4.640 -0.003 0.000 0.206 307 D C -0.241 175.737 176.300 -0.537 0.000 1.001 307 D CA 0.570 54.446 54.000 -0.207 0.000 0.871 307 D CB 0.394 41.065 40.800 -0.215 0.000 0.943 307 D HN 0.227 nan 8.370 nan 0.000 0.518 308 Y N 0.482 120.842 120.300 0.100 0.000 2.705 308 Y HA 0.298 4.846 4.550 -0.002 0.000 0.355 308 Y C -2.476 173.487 175.900 0.105 0.000 1.039 308 Y CA -2.250 55.906 58.100 0.093 0.000 1.233 308 Y CB 1.346 39.891 38.460 0.142 0.000 1.103 308 Y HN -0.223 nan 8.280 nan 0.000 0.624 309 P HA -0.025 nan 4.420 nan 0.000 0.266 309 P C -0.169 177.124 177.300 -0.013 0.000 1.193 309 P CA 0.136 63.253 63.100 0.029 0.000 0.770 309 P CB 0.915 32.619 31.700 0.007 0.000 0.836 310 L N 3.470 124.600 121.223 -0.156 0.000 2.367 310 L HA 0.249 4.588 4.340 -0.003 0.000 0.275 310 L C 0.448 177.306 176.870 -0.020 0.000 1.129 310 L CA -0.058 54.652 54.840 -0.215 0.000 0.839 310 L CB -0.009 41.685 42.059 -0.608 0.000 1.133 310 L HN 0.263 nan 8.230 nan 0.000 0.453 311 I N 6.111 126.730 120.570 0.081 0.000 2.330 311 I HA 0.268 4.436 4.170 -0.003 0.000 0.289 311 I C -1.953 174.278 176.117 0.191 0.000 1.001 311 I CA -2.048 59.323 61.300 0.119 0.000 1.193 311 I CB 1.609 39.645 38.000 0.060 0.000 1.345 311 I HN 0.348 nan 8.210 nan 0.000 0.461 312 P HA 0.053 nan 4.420 nan 0.000 0.271 312 P C 0.119 177.290 177.300 -0.216 0.000 1.216 312 P CA 0.097 63.027 63.100 -0.284 0.000 0.771 312 P CB 2.218 33.541 31.700 -0.628 0.000 0.864 313 V N 1.944 121.849 119.914 -0.015 0.000 3.102 313 V HA 0.424 4.542 4.120 -0.003 0.000 0.225 313 V C 1.068 177.359 176.094 0.327 0.000 1.301 313 V CA 1.339 63.788 62.300 0.249 0.000 1.308 313 V CB 0.225 32.316 31.823 0.447 0.000 1.129 313 V HN 0.841 nan 8.190 nan 0.000 0.502 314 G N -0.307 108.695 108.800 0.336 0.000 2.578 314 G HA2 0.513 4.472 3.960 -0.003 0.000 0.302 314 G HA3 0.513 4.472 3.960 -0.003 0.000 0.302 314 G C -1.964 173.048 174.900 0.187 0.000 1.243 314 G CA -0.422 44.772 45.100 0.157 0.000 0.843 314 G HN -0.039 nan 8.290 nan 0.000 0.486 315 K N -0.179 120.239 120.400 0.031 0.000 2.426 315 K HA 0.614 4.933 4.320 -0.003 0.000 0.251 315 K C -1.311 175.406 176.600 0.195 0.000 0.941 315 K CA -0.593 55.787 56.287 0.156 0.000 0.808 315 K CB 2.558 35.109 32.500 0.085 0.000 1.265 315 K HN 0.355 nan 8.250 nan 0.000 0.432 316 L N 1.909 123.316 121.223 0.306 0.000 2.322 316 L HA 0.549 4.888 4.340 -0.003 0.000 0.281 316 L C -0.715 176.261 176.870 0.177 0.000 1.014 316 L CA -1.112 53.870 54.840 0.236 0.000 0.815 316 L CB 1.872 44.079 42.059 0.246 0.000 1.247 316 L HN 0.158 nan 8.230 nan 0.000 0.421 317 V N 4.885 124.724 119.914 -0.124 0.000 2.577 317 V HA 0.414 4.533 4.120 -0.003 0.000 0.303 317 V C -0.317 175.687 176.094 -0.151 0.000 1.042 317 V CA -0.459 61.726 62.300 -0.192 0.000 0.872 317 V CB 2.250 33.667 31.823 -0.677 0.000 0.998 317 V HN 0.516 nan 8.190 nan 0.000 0.423 318 L N 5.349 126.610 121.223 0.064 0.000 2.277 318 L HA 0.512 4.850 4.340 -0.003 0.000 0.284 318 L C 0.345 177.193 176.870 -0.038 0.000 1.028 318 L CA -0.352 54.524 54.840 0.061 0.000 0.835 318 L CB 1.341 43.523 42.059 0.206 0.000 1.215 318 L HN 0.873 nan 8.230 nan 0.000 0.425 319 N N 2.305 120.877 118.700 -0.213 0.000 2.170 319 N HA 0.099 4.837 4.740 -0.003 0.000 0.222 319 N C 0.051 175.359 175.510 -0.337 0.000 1.218 319 N CA -0.388 52.247 53.050 -0.692 0.000 0.889 319 N CB 0.654 38.589 38.487 -0.922 0.000 1.083 319 N HN 0.443 nan 8.380 nan 0.000 0.520 320 R N 0.300 120.770 120.500 -0.049 0.000 2.538 320 R HA 0.359 4.698 4.340 -0.003 0.000 0.292 320 R C -1.329 175.071 176.300 0.166 0.000 1.008 320 R CA -0.568 55.561 56.100 0.048 0.000 0.896 320 R CB 0.986 31.328 30.300 0.070 0.000 1.187 320 R HN -0.014 nan 8.270 nan 0.000 0.440 321 N N 3.468 122.214 118.700 0.078 0.000 2.530 321 N HA 0.311 5.049 4.740 -0.003 0.000 0.277 321 N C -2.407 173.266 175.510 0.272 0.000 1.168 321 N CA -1.523 51.599 53.050 0.120 0.000 0.979 321 N CB 1.146 39.491 38.487 -0.236 0.000 1.141 321 N HN 0.363 nan 8.380 nan 0.000 0.459 322 P HA 0.091 nan 4.420 nan 0.000 0.272 322 P C 0.573 178.043 177.300 0.284 0.000 1.230 322 P CA -0.350 62.977 63.100 0.378 0.000 0.788 322 P CB 0.891 32.853 31.700 0.436 0.000 0.949 323 V N -0.274 119.743 119.914 0.172 0.000 2.795 323 V HA 0.082 4.201 4.120 -0.003 0.000 0.243 323 V C 0.819 177.026 176.094 0.187 0.000 1.069 323 V CA 1.093 63.497 62.300 0.173 0.000 1.089 323 V CB -0.501 31.380 31.823 0.097 0.000 0.756 323 V HN 0.636 nan 8.190 nan 0.000 0.471 324 N N -0.918 117.886 118.700 0.173 0.000 2.540 324 N HA 0.128 4.866 4.740 -0.003 0.000 0.275 324 N C 0.282 175.938 175.510 0.244 0.000 1.053 324 N CA -0.367 52.800 53.050 0.195 0.000 0.876 324 N CB 1.744 40.325 38.487 0.156 0.000 1.284 324 N HN 0.212 nan 8.380 nan 0.000 0.518 325 Y N 4.606 125.007 120.300 0.168 0.000 2.040 325 Y HA -0.317 4.232 4.550 -0.002 0.000 0.275 325 Y C 1.799 177.802 175.900 0.171 0.000 1.171 325 Y CA 2.162 60.364 58.100 0.170 0.000 1.123 325 Y CB -0.311 38.237 38.460 0.147 0.000 0.963 325 Y HN 0.652 nan 8.280 nan 0.000 0.493 326 F N 0.355 120.445 119.950 0.234 0.000 2.043 326 F HA -0.318 4.208 4.527 -0.002 0.000 0.297 326 F C 2.370 178.174 175.800 0.008 0.000 1.121 326 F CA 2.305 60.376 58.000 0.118 0.000 1.199 326 F CB -0.878 38.199 39.000 0.129 0.000 0.968 326 F HN 0.108 nan 8.300 nan 0.000 0.478 327 A N -0.591 122.343 122.820 0.191 0.000 1.969 327 A HA -0.155 4.163 4.320 -0.003 0.000 0.218 327 A C 2.009 179.564 177.584 -0.048 0.000 1.169 327 A CA 1.908 53.982 52.037 0.061 0.000 0.635 327 A CB -0.642 18.447 19.000 0.150 0.000 0.810 327 A HN 0.629 nan 8.150 nan 0.000 0.445 328 E N -1.351 118.835 120.200 -0.022 0.000 2.340 328 E HA 0.098 4.446 4.350 -0.003 0.000 0.198 328 E C 1.467 178.040 176.600 -0.044 0.000 0.961 328 E CA 0.645 57.073 56.400 0.046 0.000 0.905 328 E CB 0.421 30.241 29.700 0.200 0.000 0.884 328 E HN 0.412 nan 8.360 nan 0.000 0.491 329 V N 0.281 120.024 119.914 -0.286 0.000 2.840 329 V HA -0.046 4.072 4.120 -0.003 0.000 0.234 329 V C 2.028 177.854 176.094 -0.447 0.000 1.159 329 V CA 0.780 62.810 62.300 -0.450 0.000 1.194 329 V CB -0.015 31.270 31.823 -0.897 0.000 0.971 329 V HN 0.012 nan 8.190 nan 0.000 0.494 330 E N 1.052 120.913 120.200 -0.565 0.000 2.085 330 E HA -0.238 4.110 4.350 -0.003 0.000 0.194 330 E C 2.130 178.495 176.600 -0.392 0.000 0.994 330 E CA 1.753 57.926 56.400 -0.378 0.000 0.801 330 E CB -0.201 29.302 29.700 -0.329 0.000 0.743 330 E HN 0.620 nan 8.360 nan 0.000 0.453 331 Q N -0.364 119.142 119.800 -0.490 0.000 2.432 331 Q HA 0.120 4.458 4.340 -0.003 0.000 0.205 331 Q C 0.485 176.324 176.000 -0.269 0.000 0.945 331 Q CA -0.187 55.383 55.803 -0.388 0.000 0.924 331 Q CB 0.185 28.688 28.738 -0.391 0.000 1.016 331 Q HN 0.366 nan 8.270 nan 0.000 0.503 332 I N 1.266 121.676 120.570 -0.268 0.000 2.710 332 I HA 0.022 4.191 4.170 -0.003 0.000 0.286 332 I C -0.642 175.232 176.117 -0.405 0.000 1.181 332 I CA -0.145 60.955 61.300 -0.333 0.000 1.430 332 I CB 0.519 38.300 38.000 -0.364 0.000 1.367 332 I HN -0.034 nan 8.210 nan 0.000 0.577 333 A N 7.800 130.285 122.820 -0.559 0.000 2.343 333 A HA 0.681 5.000 4.320 -0.003 0.000 0.308 333 A C -1.305 175.912 177.584 -0.612 0.000 1.092 333 A CA -0.421 51.207 52.037 -0.680 0.000 0.751 333 A CB 0.633 18.979 19.000 -1.090 0.000 1.203 333 A HN 0.596 nan 8.150 nan 0.000 0.452 334 F N 1.574 121.484 119.950 -0.066 0.000 2.444 334 F HA 0.440 4.965 4.527 -0.003 0.000 0.342 334 F C -0.189 175.698 175.800 0.145 0.000 1.121 334 F CA -0.315 57.676 58.000 -0.015 0.000 0.997 334 F CB 2.165 41.118 39.000 -0.079 0.000 1.130 334 F HN 0.437 nan 8.300 nan 0.000 0.454 335 D N 5.107 125.622 120.400 0.192 0.000 2.481 335 D HA 0.238 4.877 4.640 -0.003 0.000 0.246 335 D C -2.062 174.210 176.300 -0.047 0.000 1.109 335 D CA -1.499 52.567 54.000 0.110 0.000 0.845 335 D CB 2.245 43.160 40.800 0.192 0.000 1.160 335 D HN 0.171 nan 8.370 nan 0.000 0.534 336 P HA -0.126 nan 4.420 nan 0.000 0.222 336 P C 1.379 178.682 177.300 0.006 0.000 1.147 336 P CA 0.880 63.886 63.100 -0.156 0.000 0.790 336 P CB 0.290 31.797 31.700 -0.322 0.000 0.780 337 S N -1.906 113.797 115.700 0.005 0.000 2.515 337 S HA -0.073 4.395 4.470 -0.003 0.000 0.231 337 S C 0.833 175.481 174.600 0.080 0.000 0.987 337 S CA 0.283 58.517 58.200 0.057 0.000 0.936 337 S CB -1.327 61.911 63.200 0.063 0.000 0.766 337 S HN 0.205 nan 8.310 nan 0.000 0.528 338 N N 1.691 120.443 118.700 0.087 0.000 2.448 338 N HA 0.386 5.125 4.740 -0.003 0.000 0.250 338 N C -1.078 174.534 175.510 0.170 0.000 1.136 338 N CA 0.133 53.241 53.050 0.097 0.000 0.953 338 N CB 0.217 38.749 38.487 0.075 0.000 1.251 338 N HN 0.378 nan 8.380 nan 0.000 0.502 339 M N 3.008 122.663 119.600 0.092 0.000 2.267 339 M HA 0.414 4.892 4.480 -0.003 0.000 0.289 339 M C -2.493 173.749 176.300 -0.097 0.000 1.043 339 M CA -1.688 53.605 55.300 -0.012 0.000 0.928 339 M CB 2.654 35.258 32.600 0.005 0.000 1.613 339 M HN 0.245 nan 8.290 nan 0.000 0.450 340 P HA 0.494 nan 4.420 nan 0.000 0.280 340 P C -2.865 174.333 177.300 -0.171 0.000 1.272 340 P CA -1.707 61.291 63.100 -0.170 0.000 0.819 340 P CB -0.281 31.293 31.700 -0.210 0.000 1.122 341 P HA 0.069 nan 4.420 nan 0.000 0.261 341 P C 0.939 178.184 177.300 -0.092 0.000 1.173 341 P CA 1.663 64.722 63.100 -0.068 0.000 0.760 341 P CB -0.295 31.379 31.700 -0.044 0.000 0.783 342 G N 2.356 111.125 108.800 -0.052 0.000 2.218 342 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.216 342 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.216 342 G C -0.042 174.832 174.900 -0.043 0.000 0.994 342 G CA -0.369 44.709 45.100 -0.035 0.000 0.637 342 G HN 0.489 nan 8.290 nan 0.000 0.505 343 I N 0.914 121.420 120.570 -0.106 0.000 2.499 343 I HA 0.616 4.785 4.170 -0.003 0.000 0.288 343 I C -0.502 175.625 176.117 0.017 0.000 1.048 343 I CA -0.711 60.536 61.300 -0.088 0.000 1.062 343 I CB 2.121 39.875 38.000 -0.411 0.000 1.238 343 I HN 0.109 nan 8.210 nan 0.000 0.426 344 E N 3.134 123.431 120.200 0.161 0.000 2.429 344 E HA 0.714 5.063 4.350 -0.003 0.000 0.276 344 E C -0.897 175.891 176.600 0.313 0.000 0.953 344 E CA -0.973 55.547 56.400 0.200 0.000 0.787 344 E CB 2.435 32.236 29.700 0.168 0.000 1.307 344 E HN 0.648 nan 8.360 nan 0.000 0.458 345 A N 0.889 123.837 122.820 0.214 0.000 2.310 345 A HA 0.541 4.860 4.320 -0.003 0.000 0.260 345 A C 0.119 177.733 177.584 0.050 0.000 1.112 345 A CA 0.017 52.109 52.037 0.091 0.000 0.804 345 A CB 0.435 19.431 19.000 -0.008 0.000 1.081 345 A HN 0.534 nan 8.150 nan 0.000 0.499 346 S N -0.758 114.871 115.700 -0.118 0.000 2.715 346 S HA 0.703 5.171 4.470 -0.003 0.000 0.307 346 S C -2.457 171.940 174.600 -0.338 0.000 1.119 346 S CA -0.937 57.167 58.200 -0.160 0.000 0.937 346 S CB 1.737 64.841 63.200 -0.160 0.000 1.150 346 S HN 0.494 nan 8.310 nan 0.000 0.521 347 P HA 0.102 nan 4.420 nan 0.000 0.256 347 P C -0.337 176.719 177.300 -0.408 0.000 1.335 347 P CA 0.037 62.815 63.100 -0.536 0.000 0.808 347 P CB -0.583 30.722 31.700 -0.658 0.000 1.305 348 D N 1.619 121.830 120.400 -0.315 0.000 2.426 348 D HA -0.058 4.581 4.640 -0.003 0.000 0.261 348 D C 1.127 177.366 176.300 -0.102 0.000 1.245 348 D CA 0.345 54.291 54.000 -0.089 0.000 0.917 348 D CB 0.741 41.528 40.800 -0.021 0.000 1.123 348 D HN 0.036 nan 8.370 nan 0.000 0.508 349 K N 3.510 123.883 120.400 -0.045 0.000 2.059 349 K HA -0.219 4.100 4.320 -0.003 0.000 0.212 349 K C 2.041 178.628 176.600 -0.022 0.000 1.050 349 K CA 1.214 57.483 56.287 -0.031 0.000 0.927 349 K CB -0.090 32.422 32.500 0.019 0.000 0.714 349 K HN 0.521 nan 8.250 nan 0.000 0.447 350 M N 0.479 120.093 119.600 0.023 0.000 2.065 350 M HA -0.166 4.312 4.480 -0.003 0.000 0.259 350 M C 2.410 178.663 176.300 -0.077 0.000 1.069 350 M CA 1.324 56.652 55.300 0.047 0.000 1.110 350 M CB -1.021 31.680 32.600 0.167 0.000 1.328 350 M HN 0.182 nan 8.290 nan 0.000 0.405 351 L N 1.014 122.066 121.223 -0.287 0.000 2.012 351 L HA -0.210 4.129 4.340 -0.003 0.000 0.210 351 L C 2.503 179.189 176.870 -0.307 0.000 1.073 351 L CA 1.903 56.343 54.840 -0.667 0.000 0.748 351 L CB -0.994 40.506 42.059 -0.932 0.000 0.891 351 L HN 0.316 nan 8.230 nan 0.000 0.431 352 Q N -0.053 119.624 119.800 -0.206 0.000 2.062 352 Q HA -0.218 4.121 4.340 -0.003 0.000 0.209 352 Q C 2.137 178.109 176.000 -0.047 0.000 0.996 352 Q CA 2.013 57.746 55.803 -0.117 0.000 0.859 352 Q CB -1.130 27.545 28.738 -0.105 0.000 0.920 352 Q HN 0.703 nan 8.270 nan 0.000 0.415 353 G N 0.735 109.516 108.800 -0.032 0.000 2.442 353 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.219 353 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.219 353 G C 1.513 176.465 174.900 0.086 0.000 1.141 353 G CA 0.661 45.783 45.100 0.037 0.000 0.763 353 G HN 0.300 nan 8.290 nan 0.000 0.554 354 R N -0.189 120.316 120.500 0.007 0.000 2.148 354 R HA 0.120 4.458 4.340 -0.003 0.000 0.227 354 R C 2.494 178.843 176.300 0.082 0.000 1.103 354 R CA 0.438 56.586 56.100 0.079 0.000 0.983 354 R CB -0.387 29.880 30.300 -0.055 0.000 0.874 354 R HN 0.338 nan 8.270 nan 0.000 0.451 355 L N -0.276 120.964 121.223 0.030 0.000 2.127 355 L HA -0.211 4.128 4.340 -0.003 0.000 0.211 355 L C 2.162 179.114 176.870 0.137 0.000 1.089 355 L CA 1.297 56.169 54.840 0.054 0.000 0.757 355 L CB -0.333 41.752 42.059 0.042 0.000 0.899 355 L HN 0.193 nan 8.230 nan 0.000 0.434 356 F N 0.141 120.114 119.950 0.039 0.000 2.243 356 F HA 0.115 4.641 4.527 -0.002 0.000 0.287 356 F C 2.464 178.301 175.800 0.062 0.000 1.067 356 F CA 0.737 58.765 58.000 0.046 0.000 1.304 356 F CB -0.441 38.572 39.000 0.020 0.000 1.087 356 F HN -0.082 nan 8.300 nan 0.000 0.513 357 A N 0.718 123.475 122.820 -0.105 0.000 1.881 357 A HA -0.299 4.019 4.320 -0.003 0.000 0.219 357 A C 2.118 179.484 177.584 -0.364 0.000 1.215 357 A CA 2.440 54.315 52.037 -0.271 0.000 0.648 357 A CB -1.860 17.105 19.000 -0.058 0.000 0.832 357 A HN 0.638 nan 8.150 nan 0.000 0.455 358 Y N 0.394 120.507 120.300 -0.313 0.000 2.049 358 Y HA -0.170 4.379 4.550 -0.002 0.000 0.277 358 Y C 0.218 175.858 175.900 -0.434 0.000 1.143 358 Y CA 1.913 59.781 58.100 -0.387 0.000 1.115 358 Y CB -1.494 36.870 38.460 -0.160 0.000 0.975 358 Y HN 0.328 nan 8.280 nan 0.000 0.487 359 P HA -0.189 nan 4.420 nan 0.000 0.218 359 P C 0.650 177.876 177.300 -0.123 0.000 1.148 359 P CA 2.218 65.371 63.100 0.088 0.000 0.822 359 P CB -0.037 31.765 31.700 0.170 0.000 0.784 360 D N -0.527 119.669 120.400 -0.340 0.000 2.078 360 D HA -0.147 4.491 4.640 -0.003 0.000 0.193 360 D C 2.156 178.288 176.300 -0.279 0.000 0.990 360 D CA 1.871 55.630 54.000 -0.401 0.000 0.827 360 D CB -0.847 39.412 40.800 -0.901 0.000 0.975 360 D HN -0.036 nan 8.370 nan 0.000 0.451 361 T N -1.884 112.449 114.554 -0.368 0.000 2.881 361 T HA -0.140 4.209 4.350 -0.003 0.000 0.270 361 T C 1.501 176.049 174.700 -0.253 0.000 1.068 361 T CA 1.475 63.406 62.100 -0.282 0.000 1.131 361 T CB -0.429 68.217 68.868 -0.369 0.000 0.871 361 T HN 0.329 nan 8.240 nan 0.000 0.479 362 H N -0.037 118.839 119.070 -0.323 0.000 2.395 362 H HA 0.150 4.704 4.556 -0.003 0.000 0.299 362 H C 2.572 177.623 175.328 -0.462 0.000 1.070 362 H CA 0.884 56.588 56.048 -0.574 0.000 1.356 362 H CB 0.143 29.165 29.762 -1.235 0.000 1.401 362 H HN 0.227 nan 8.280 nan 0.000 0.524 363 R N -0.426 119.990 120.500 -0.140 0.000 2.241 363 R HA -0.146 4.192 4.340 -0.003 0.000 0.224 363 R C 1.742 178.074 176.300 0.053 0.000 1.101 363 R CA 1.292 57.422 56.100 0.051 0.000 0.995 363 R CB -0.085 30.273 30.300 0.098 0.000 0.870 363 R HN 0.482 nan 8.270 nan 0.000 0.463 364 H N 1.125 120.153 119.070 -0.071 0.000 2.300 364 H HA 0.004 4.559 4.556 -0.003 0.000 0.312 364 H C 2.148 177.452 175.328 -0.040 0.000 1.057 364 H CA 1.568 57.586 56.048 -0.049 0.000 1.380 364 H CB 0.079 29.802 29.762 -0.064 0.000 1.424 364 H HN 0.052 nan 8.280 nan 0.000 0.534 365 R N 0.101 120.422 120.500 -0.298 0.000 2.148 365 R HA 0.044 4.382 4.340 -0.003 0.000 0.223 365 R C 1.378 177.574 176.300 -0.173 0.000 1.088 365 R CA 1.675 57.585 56.100 -0.316 0.000 0.985 365 R CB -0.138 30.081 30.300 -0.134 0.000 0.880 365 R HN 0.396 nan 8.270 nan 0.000 0.451 366 L N -0.589 120.564 121.223 -0.116 0.000 2.347 366 L HA 0.413 4.751 4.340 -0.003 0.000 0.196 366 L C 0.828 177.690 176.870 -0.013 0.000 1.072 366 L CA 0.464 55.269 54.840 -0.060 0.000 0.817 366 L CB 0.263 42.289 42.059 -0.056 0.000 1.029 366 L HN 0.513 nan 8.230 nan 0.000 0.478 367 G N -1.556 107.255 108.800 0.018 0.000 2.333 367 G HA2 0.000 3.959 3.960 -0.003 0.000 0.330 367 G HA3 0.000 3.959 3.960 -0.003 0.000 0.330 367 G C -2.701 172.273 174.900 0.124 0.000 1.465 367 G CA -0.754 44.375 45.100 0.048 0.000 0.996 367 G HN -0.228 nan 8.290 nan 0.000 0.655 368 P HA -0.109 nan 4.420 nan 0.000 0.216 368 P C 1.009 178.309 177.300 0.001 0.000 1.157 368 P CA 1.677 64.816 63.100 0.066 0.000 0.880 368 P CB -0.017 31.694 31.700 0.019 0.000 0.791 369 N N -1.583 117.048 118.700 -0.114 0.000 2.575 369 N HA 0.050 4.789 4.740 -0.003 0.000 0.275 369 N C 0.805 176.128 175.510 -0.312 0.000 1.202 369 N CA -0.338 52.473 53.050 -0.398 0.000 0.945 369 N CB -0.510 37.583 38.487 -0.657 0.000 1.247 369 N HN 0.312 nan 8.380 nan 0.000 0.510 370 Y N -1.119 119.085 120.300 -0.159 0.000 2.298 370 Y HA -0.145 4.404 4.550 -0.003 0.000 0.287 370 Y C 1.254 177.094 175.900 -0.101 0.000 1.164 370 Y CA 0.832 58.863 58.100 -0.115 0.000 1.229 370 Y CB -0.350 38.051 38.460 -0.099 0.000 0.977 370 Y HN 0.148 nan 8.280 nan 0.000 0.538 371 L N -0.121 120.737 121.223 -0.607 0.000 2.465 371 L HA -0.120 4.219 4.340 -0.003 0.000 0.224 371 L C 1.951 178.816 176.870 -0.007 0.000 1.145 371 L CA 0.666 55.287 54.840 -0.365 0.000 0.834 371 L CB -0.625 41.170 42.059 -0.440 0.000 0.944 371 L HN 0.319 nan 8.230 nan 0.000 0.451 372 H N -0.016 118.978 119.070 -0.125 0.000 2.428 372 H HA 0.111 4.666 4.556 -0.003 0.000 0.296 372 H C 0.957 176.260 175.328 -0.042 0.000 1.062 372 H CA -0.049 55.958 56.048 -0.067 0.000 1.350 372 H CB -0.271 29.463 29.762 -0.047 0.000 1.403 372 H HN 0.145 nan 8.280 nan 0.000 0.533 373 I N 2.789 123.415 120.570 0.093 0.000 2.821 373 I HA -0.114 4.054 4.170 -0.003 0.000 0.294 373 I C -1.112 175.017 176.117 0.019 0.000 1.210 373 I CA -0.882 60.444 61.300 0.044 0.000 1.430 373 I CB 0.501 38.512 38.000 0.018 0.000 1.356 373 I HN 0.035 nan 8.210 nan 0.000 0.563 374 P HA -0.262 nan 4.420 nan 0.000 0.218 374 P C 1.746 179.027 177.300 -0.032 0.000 1.165 374 P CA 1.208 64.281 63.100 -0.044 0.000 0.922 374 P CB 0.151 31.806 31.700 -0.076 0.000 0.794 375 V N -0.549 119.353 119.914 -0.020 0.000 2.568 375 V HA -0.205 3.913 4.120 -0.003 0.000 0.253 375 V C 1.528 177.683 176.094 0.102 0.000 1.072 375 V CA 2.100 64.424 62.300 0.040 0.000 1.084 375 V CB -0.990 30.855 31.823 0.036 0.000 0.676 375 V HN 0.122 nan 8.190 nan 0.000 0.469 376 N N -1.136 117.584 118.700 0.032 0.000 2.373 376 N HA 0.057 4.795 4.740 -0.003 0.000 0.181 376 N C 0.601 176.150 175.510 0.065 0.000 1.082 376 N CA 0.551 53.603 53.050 0.003 0.000 0.885 376 N CB -0.379 38.082 38.487 -0.044 0.000 0.977 376 N HN 0.487 nan 8.380 nan 0.000 0.462 377 C N 4.005 123.372 119.300 0.112 0.000 2.653 377 C HA 0.157 4.616 4.460 -0.003 0.000 0.421 377 C C -1.701 173.445 174.990 0.261 0.000 1.334 377 C CA -1.202 57.893 59.018 0.128 0.000 1.885 377 C CB 0.255 28.046 27.740 0.086 0.000 2.645 377 C HN 0.258 nan 8.230 nan 0.000 0.601 378 P HA 0.088 nan 4.420 nan 0.000 0.220 378 P C 0.086 177.473 177.300 0.145 0.000 1.806 378 P CA 0.046 63.249 63.100 0.172 0.000 0.976 378 P CB -0.623 31.106 31.700 0.050 0.000 1.952 379 Y N 0.729 121.081 120.300 0.086 0.000 2.538 379 Y HA -0.089 4.460 4.550 -0.002 0.000 0.287 379 Y C 1.359 177.257 175.900 -0.003 0.000 1.157 379 Y CA 0.608 58.705 58.100 -0.004 0.000 1.338 379 Y CB -0.777 37.633 38.460 -0.083 0.000 0.970 379 Y HN -0.031 nan 8.280 nan 0.000 0.564 380 R N 0.983 121.282 120.500 -0.334 0.000 2.388 380 R HA 0.568 4.906 4.340 -0.003 0.000 0.247 380 R C -0.212 176.017 176.300 -0.119 0.000 0.931 380 R CA 0.532 56.460 56.100 -0.287 0.000 1.082 380 R CB 0.347 30.421 30.300 -0.377 0.000 1.135 380 R HN 0.375 nan 8.270 nan 0.000 0.525 381 A N 1.002 123.783 122.820 -0.066 0.000 2.572 381 A HA 0.514 4.832 4.320 -0.003 0.000 0.295 381 A C -1.092 176.474 177.584 -0.030 0.000 1.072 381 A CA -0.796 51.214 52.037 -0.044 0.000 0.691 381 A CB 1.584 20.559 19.000 -0.042 0.000 1.291 381 A HN 0.194 nan 8.150 nan 0.000 0.404 382 R N 1.334 121.813 120.500 -0.035 0.000 2.221 382 R HA 0.531 4.870 4.340 -0.003 0.000 0.327 382 R C -1.263 175.008 176.300 -0.049 0.000 1.033 382 R CA -0.280 55.796 56.100 -0.039 0.000 0.887 382 R CB 0.710 30.984 30.300 -0.042 0.000 1.057 382 R HN 0.494 nan 8.270 nan 0.000 0.455 383 V N 4.153 124.036 119.914 -0.051 0.000 2.389 383 V HA 0.481 4.600 4.120 -0.003 0.000 0.264 383 V C 0.030 176.072 176.094 -0.086 0.000 1.049 383 V CA -0.367 61.897 62.300 -0.059 0.000 0.932 383 V CB 0.885 32.680 31.823 -0.046 0.000 1.011 383 V HN 0.879 nan 8.190 nan 0.000 0.475 384 A N 5.287 128.042 122.820 -0.109 0.000 2.375 384 A HA 0.901 5.219 4.320 -0.003 0.000 0.295 384 A C -0.414 177.031 177.584 -0.232 0.000 1.066 384 A CA -0.622 51.316 52.037 -0.165 0.000 0.722 384 A CB 1.394 20.300 19.000 -0.157 0.000 1.206 384 A HN 0.979 nan 8.150 nan 0.000 0.435 385 N N -0.230 118.279 118.700 -0.319 0.000 3.575 385 N HA 0.323 5.061 4.740 -0.003 0.000 0.343 385 N C -0.920 174.213 175.510 -0.629 0.000 1.574 385 N CA -0.607 52.191 53.050 -0.420 0.000 0.832 385 N CB 0.243 38.640 38.487 -0.149 0.000 2.151 385 N HN 0.246 nan 8.380 nan 0.000 0.552 386 Y N -0.488 119.782 120.300 -0.051 0.000 2.720 386 Y HA 0.413 4.962 4.550 -0.002 0.000 0.277 386 Y C -0.137 175.773 175.900 0.018 0.000 1.144 386 Y CA -0.465 57.631 58.100 -0.007 0.000 1.221 386 Y CB 0.249 38.720 38.460 0.018 0.000 1.163 386 Y HN 0.183 nan 8.280 nan 0.000 0.537 387 Q N 1.459 121.298 119.800 0.065 0.000 2.243 387 Q HA 0.547 4.886 4.340 -0.003 0.000 0.252 387 Q C -0.187 175.842 176.000 0.048 0.000 0.909 387 Q CA -0.577 55.263 55.803 0.063 0.000 0.922 387 Q CB 1.490 30.250 28.738 0.035 0.000 1.215 387 Q HN 0.170 nan 8.270 nan 0.000 0.427 388 R N 1.726 122.262 120.500 0.059 0.000 2.799 388 R HA 0.361 4.699 4.340 -0.003 0.000 0.270 388 R C -0.684 175.646 176.300 0.051 0.000 1.010 388 R CA -0.647 55.485 56.100 0.054 0.000 0.916 388 R CB 1.149 31.484 30.300 0.058 0.000 1.228 388 R HN 0.707 nan 8.270 nan 0.000 0.469 389 D N -0.092 120.339 120.400 0.052 0.000 3.369 389 D HA -0.171 4.468 4.640 -0.003 0.000 0.217 389 D C 0.358 176.680 176.300 0.036 0.000 1.532 389 D CA 2.032 56.060 54.000 0.046 0.000 1.126 389 D CB -1.038 39.785 40.800 0.039 0.000 0.683 389 D HN 0.923 nan 8.370 nan 0.000 0.827 390 G N -1.427 107.389 108.800 0.026 0.000 2.692 390 G HA2 0.177 4.135 3.960 -0.003 0.000 0.686 390 G HA3 0.177 4.135 3.960 -0.003 0.000 0.686 390 G C -2.936 171.971 174.900 0.011 0.000 1.243 390 G CA -0.440 44.666 45.100 0.011 0.000 0.782 390 G HN 0.492 nan 8.290 nan 0.000 0.625 391 P HA 0.268 nan 4.420 nan 0.000 0.266 391 P C 0.941 178.248 177.300 0.013 0.000 1.193 391 P CA 0.294 63.402 63.100 0.013 0.000 0.770 391 P CB 0.255 31.962 31.700 0.012 0.000 0.836 392 M N -0.735 118.882 119.600 0.028 0.000 2.206 392 M HA -0.194 4.285 4.480 -0.003 0.000 0.197 392 M C -0.126 176.223 176.300 0.081 0.000 0.375 392 M CA 0.393 55.720 55.300 0.045 0.000 0.410 392 M CB -2.442 30.180 32.600 0.037 0.000 1.204 392 M HN 0.418 nan 8.290 nan 0.000 0.932 393 C N 2.223 121.579 119.300 0.093 0.000 2.485 393 C HA 0.324 4.783 4.460 -0.003 0.000 0.408 393 C C 1.127 176.220 174.990 0.171 0.000 1.034 393 C CA -0.295 58.831 59.018 0.180 0.000 1.267 393 C CB -0.916 26.897 27.740 0.121 0.000 1.703 393 C HN 0.436 nan 8.230 nan 0.000 0.530 394 M N 5.155 124.899 119.600 0.240 0.000 3.213 394 M HA 0.340 4.818 4.480 -0.003 0.000 0.275 394 M C 0.140 176.391 176.300 -0.082 0.000 1.424 394 M CA 0.855 56.198 55.300 0.072 0.000 1.561 394 M CB -0.629 32.017 32.600 0.077 0.000 1.109 394 M HN 0.818 nan 8.290 nan 0.000 0.552 395 Q N 0.159 119.903 119.800 -0.092 0.000 2.696 395 Q HA 0.171 4.510 4.340 -0.003 0.000 0.346 395 Q C -0.725 175.226 176.000 -0.082 0.000 0.708 395 Q CA -0.247 55.465 55.803 -0.152 0.000 0.934 395 Q CB 0.526 29.068 28.738 -0.325 0.000 1.228 395 Q HN 0.406 nan 8.270 nan 0.000 0.500 396 D N -0.127 120.223 120.400 -0.084 0.000 2.349 396 D HA 0.098 4.736 4.640 -0.003 0.000 0.214 396 D C -0.200 176.076 176.300 -0.039 0.000 1.063 396 D CA 0.536 54.505 54.000 -0.050 0.000 0.847 396 D CB -0.327 40.443 40.800 -0.049 0.000 0.933 396 D HN 0.749 nan 8.370 nan 0.000 0.513 397 N N 1.007 119.681 118.700 -0.044 0.000 2.693 397 N HA -0.318 4.420 4.740 -0.003 0.000 0.249 397 N C -0.635 174.860 175.510 -0.025 0.000 1.119 397 N CA 0.704 53.747 53.050 -0.012 0.000 0.717 397 N CB -0.652 37.844 38.487 0.016 0.000 1.071 397 N HN 0.325 nan 8.380 nan 0.000 0.555 398 Q N -3.372 116.398 119.800 -0.050 0.000 2.489 398 Q HA -0.249 4.089 4.340 -0.003 0.000 0.259 398 Q C 1.026 177.001 176.000 -0.043 0.000 0.934 398 Q CA 0.961 56.728 55.803 -0.059 0.000 1.131 398 Q CB -1.817 26.874 28.738 -0.079 0.000 1.472 398 Q HN 0.856 nan 8.270 nan 0.000 0.560 399 G N -0.546 108.236 108.800 -0.031 0.000 2.634 399 G HA2 -0.372 3.587 3.960 -0.003 0.000 0.309 399 G HA3 -0.372 3.587 3.960 -0.003 0.000 0.309 399 G C 0.538 175.431 174.900 -0.011 0.000 1.265 399 G CA 0.387 45.475 45.100 -0.020 0.000 0.998 399 G HN 0.908 nan 8.290 nan 0.000 0.551 400 G N 0.608 109.402 108.800 -0.009 0.000 3.371 400 G HA2 0.636 4.594 3.960 -0.003 0.000 0.248 400 G HA3 0.636 4.594 3.960 -0.003 0.000 0.248 400 G C 0.690 175.588 174.900 -0.003 0.000 1.161 400 G CA 1.215 46.313 45.100 -0.004 0.000 0.796 400 G HN 1.733 nan 8.290 nan 0.000 0.539 401 A N 0.981 123.794 122.820 -0.011 0.000 2.483 401 A HA 0.529 4.848 4.320 -0.003 0.000 0.238 401 A C -1.971 175.619 177.584 0.009 0.000 1.070 401 A CA -0.801 51.228 52.037 -0.013 0.000 0.770 401 A CB 0.101 19.070 19.000 -0.053 0.000 1.008 401 A HN 0.184 nan 8.150 nan 0.000 0.497 402 P HA 0.018 nan 4.420 nan 0.000 0.262 402 P C 0.188 177.574 177.300 0.143 0.000 1.182 402 P CA 0.405 63.531 63.100 0.043 0.000 0.761 402 P CB 0.219 31.902 31.700 -0.030 0.000 0.795 403 N N 2.233 121.081 118.700 0.246 0.000 2.276 403 N HA 0.033 4.772 4.740 -0.003 0.000 0.212 403 N C -0.530 175.268 175.510 0.481 0.000 1.127 403 N CA -0.583 52.685 53.050 0.364 0.000 0.834 403 N CB -0.128 38.502 38.487 0.238 0.000 1.014 403 N HN 0.424 nan 8.380 nan 0.000 0.491 404 Y N -2.706 117.736 120.300 0.237 0.000 2.512 404 Y HA 0.626 5.174 4.550 -0.003 0.000 0.348 404 Y C -1.726 173.976 175.900 -0.329 0.000 0.990 404 Y CA -1.785 56.286 58.100 -0.049 0.000 1.033 404 Y CB 0.933 39.392 38.460 -0.002 0.000 1.259 404 Y HN -0.099 nan 8.280 nan 0.000 0.461 405 Y N 3.858 123.765 120.300 -0.655 0.000 2.391 405 Y HA 0.719 5.268 4.550 -0.002 0.000 0.341 405 Y C -2.586 173.188 175.900 -0.210 0.000 0.965 405 Y CA -3.082 54.614 58.100 -0.674 0.000 1.067 405 Y CB 1.673 39.511 38.460 -1.037 0.000 1.199 405 Y HN 0.696 nan 8.280 nan 0.000 0.450 406 P HA 0.422 nan 4.420 nan 0.000 0.275 406 P C -1.668 175.537 177.300 -0.158 0.000 1.266 406 P CA -0.438 62.350 63.100 -0.520 0.000 0.793 406 P CB 0.768 32.218 31.700 -0.417 0.000 1.074 407 N N -3.383 115.251 118.700 -0.110 0.000 2.859 407 N HA 0.349 5.087 4.740 -0.003 0.000 0.250 407 N C -1.052 174.494 175.510 0.059 0.000 1.341 407 N CA -0.833 52.189 53.050 -0.047 0.000 0.881 407 N CB 0.649 38.868 38.487 -0.445 0.000 1.516 407 N HN 0.021 nan 8.380 nan 0.000 0.503 408 S N -0.061 115.706 115.700 0.113 0.000 2.561 408 S HA 0.299 4.767 4.470 -0.003 0.000 0.245 408 S C -0.713 173.617 174.600 -0.450 0.000 1.001 408 S CA -0.405 57.680 58.200 -0.191 0.000 1.002 408 S CB -0.781 62.220 63.200 -0.332 0.000 0.805 408 S HN 0.523 nan 8.310 nan 0.000 0.458 409 F N 1.046 121.003 119.950 0.012 0.000 2.805 409 F HA 0.428 4.953 4.527 -0.002 0.000 0.317 409 F C 1.480 177.289 175.800 0.015 0.000 1.146 409 F CA -0.593 57.419 58.000 0.019 0.000 1.265 409 F CB 0.323 39.342 39.000 0.032 0.000 0.992 409 F HN 0.275 nan 8.300 nan 0.000 0.511 410 G N 0.457 109.327 108.800 0.117 0.000 2.159 410 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.256 410 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.256 410 G C 0.586 175.538 174.900 0.086 0.000 0.977 410 G CA -0.057 45.094 45.100 0.086 0.000 0.652 410 G HN 0.709 nan 8.290 nan 0.000 0.531 411 A N 0.315 123.209 122.820 0.122 0.000 2.409 411 A HA 0.646 4.964 4.320 -0.003 0.000 0.246 411 A C -1.014 176.617 177.584 0.079 0.000 1.099 411 A CA -0.285 51.806 52.037 0.090 0.000 0.789 411 A CB -0.142 18.981 19.000 0.205 0.000 1.053 411 A HN 0.248 nan 8.150 nan 0.000 0.503 412 P HA 0.098 nan 4.420 nan 0.000 0.264 412 P C -0.464 176.822 177.300 -0.022 0.000 1.179 412 P CA 0.537 63.576 63.100 -0.102 0.000 0.763 412 P CB 0.369 31.899 31.700 -0.282 0.000 0.806 413 E N 1.624 121.822 120.200 -0.003 0.000 2.227 413 E HA 0.146 4.495 4.350 -0.003 0.000 0.268 413 E C -0.115 176.497 176.600 0.020 0.000 0.907 413 E CA -0.707 55.737 56.400 0.073 0.000 0.786 413 E CB 1.470 31.254 29.700 0.140 0.000 1.191 413 E HN 0.471 nan 8.360 nan 0.000 0.411 414 Q N 0.930 120.786 119.800 0.094 0.000 2.392 414 Q HA 0.116 4.454 4.340 -0.003 0.000 0.262 414 Q C -0.323 175.718 176.000 0.069 0.000 1.003 414 Q CA 0.021 55.869 55.803 0.075 0.000 0.888 414 Q CB 0.945 29.780 28.738 0.162 0.000 1.260 414 Q HN 0.327 nan 8.270 nan 0.000 0.435 415 Q N 2.606 122.430 119.800 0.040 0.000 2.381 415 Q HA 0.218 4.557 4.340 -0.003 0.000 0.263 415 Q C -2.139 173.879 176.000 0.031 0.000 1.030 415 Q CA -2.165 53.657 55.803 0.030 0.000 0.772 415 Q CB 1.471 30.216 28.738 0.012 0.000 1.232 415 Q HN 0.508 nan 8.270 nan 0.000 0.476 416 P HA -0.282 nan 4.420 nan 0.000 0.217 416 P C 1.196 178.510 177.300 0.023 0.000 1.158 416 P CA 2.003 65.121 63.100 0.030 0.000 0.887 416 P CB 0.188 31.903 31.700 0.026 0.000 0.792 417 S N -0.525 115.185 115.700 0.018 0.000 2.420 417 S HA -0.182 4.286 4.470 -0.003 0.000 0.237 417 S C 1.894 176.503 174.600 0.015 0.000 1.023 417 S CA 1.294 59.502 58.200 0.014 0.000 0.991 417 S CB -1.349 61.856 63.200 0.009 0.000 0.792 417 S HN 0.195 nan 8.310 nan 0.000 0.488 418 A N 0.398 123.227 122.820 0.015 0.000 2.278 418 A HA 0.494 4.813 4.320 -0.003 0.000 0.212 418 A C 0.606 178.205 177.584 0.024 0.000 1.213 418 A CA -0.400 51.645 52.037 0.013 0.000 0.840 418 A CB -0.398 18.606 19.000 0.005 0.000 0.866 418 A HN 0.465 nan 8.150 nan 0.000 0.489 419 L N 1.091 122.332 121.223 0.030 0.000 2.490 419 L HA 0.216 4.554 4.340 -0.003 0.000 0.274 419 L C 0.097 176.997 176.870 0.049 0.000 1.201 419 L CA 0.063 54.926 54.840 0.037 0.000 0.869 419 L CB 0.216 42.294 42.059 0.032 0.000 1.123 419 L HN 0.351 nan 8.230 nan 0.000 0.484 420 E N 2.126 122.361 120.200 0.057 0.000 2.390 420 E HA 0.139 4.487 4.350 -0.003 0.000 0.261 420 E C -0.652 176.010 176.600 0.104 0.000 1.076 420 E CA 0.010 56.462 56.400 0.086 0.000 0.905 420 E CB 0.234 29.986 29.700 0.088 0.000 0.984 420 E HN 0.587 nan 8.360 nan 0.000 0.427 421 H N 0.314 119.415 119.070 0.052 0.000 2.707 421 H HA 0.299 4.853 4.556 -0.003 0.000 0.359 421 H C -0.740 174.633 175.328 0.074 0.000 1.113 421 H CA -0.133 55.947 56.048 0.053 0.000 1.422 421 H CB 0.612 30.410 29.762 0.061 0.000 1.443 421 H HN 0.396 nan 8.280 nan 0.000 0.591 422 S N 4.859 120.240 115.700 -0.531 0.000 2.521 422 S HA 0.533 5.002 4.470 -0.003 0.000 0.295 422 S C -0.672 173.768 174.600 -0.267 0.000 1.098 422 S CA -0.982 57.078 58.200 -0.234 0.000 0.999 422 S CB 1.099 64.225 63.200 -0.123 0.000 1.034 422 S HN 0.567 nan 8.310 nan 0.000 0.483 423 I N 2.033 122.594 120.570 -0.014 0.000 2.562 423 I HA 0.420 4.589 4.170 -0.003 0.000 0.301 423 I C -0.086 175.901 176.117 -0.216 0.000 1.003 423 I CA -0.868 60.384 61.300 -0.080 0.000 1.127 423 I CB 2.092 40.024 38.000 -0.114 0.000 1.304 423 I HN 0.687 nan 8.210 nan 0.000 0.446 424 Q N 4.568 124.217 119.800 -0.251 0.000 2.293 424 Q HA 0.356 4.694 4.340 -0.003 0.000 0.251 424 Q C -2.062 173.724 176.000 -0.356 0.000 0.930 424 Q CA 0.409 56.110 55.803 -0.171 0.000 0.893 424 Q CB 0.823 29.515 28.738 -0.078 0.000 1.215 424 Q HN 0.406 nan 8.270 nan 0.000 0.425 425 Y N 0.981 121.300 120.300 0.031 0.000 2.479 425 Y HA 0.530 5.079 4.550 -0.002 0.000 0.338 425 Y C -0.629 175.283 175.900 0.020 0.000 1.055 425 Y CA -0.543 57.569 58.100 0.020 0.000 1.023 425 Y CB 2.413 40.876 38.460 0.006 0.000 1.287 425 Y HN 0.808 nan 8.280 nan 0.000 0.447 426 S N 1.150 116.959 115.700 0.182 0.000 2.569 426 S HA 1.008 5.476 4.470 -0.003 0.000 0.280 426 S C -0.375 174.285 174.600 0.100 0.000 1.111 426 S CA -0.112 58.157 58.200 0.115 0.000 0.887 426 S CB 2.395 65.643 63.200 0.080 0.000 1.095 426 S HN 1.681 nan 8.310 nan 0.000 0.476 427 G N 1.022 109.879 108.800 0.096 0.000 2.340 427 G HA2 0.244 4.202 3.960 -0.003 0.000 0.282 427 G HA3 0.244 4.202 3.960 -0.003 0.000 0.282 427 G C -1.877 173.114 174.900 0.151 0.000 1.312 427 G CA -0.922 44.246 45.100 0.115 0.000 0.942 427 G HN 0.829 nan 8.290 nan 0.000 0.495 428 E N -1.038 119.312 120.200 0.250 0.000 2.313 428 E HA 0.489 4.837 4.350 -0.003 0.000 0.272 428 E C -0.493 176.262 176.600 0.257 0.000 1.038 428 E CA -0.633 55.898 56.400 0.218 0.000 0.863 428 E CB 2.425 32.236 29.700 0.186 0.000 1.060 428 E HN 0.265 nan 8.360 nan 0.000 0.402 429 V N 4.553 124.535 119.914 0.114 0.000 2.320 429 V HA 0.304 4.423 4.120 -0.003 0.000 0.265 429 V C 0.000 176.084 176.094 -0.016 0.000 1.048 429 V CA 0.097 62.449 62.300 0.087 0.000 0.865 429 V CB -0.422 31.426 31.823 0.042 0.000 1.043 429 V HN 0.660 nan 8.190 nan 0.000 0.474 430 R N 3.599 124.045 120.500 -0.090 0.000 2.907 430 R HA 0.610 4.949 4.340 -0.003 0.000 0.266 430 R C -1.052 175.046 176.300 -0.336 0.000 1.031 430 R CA -1.259 54.672 56.100 -0.281 0.000 0.904 430 R CB 1.429 31.464 30.300 -0.441 0.000 1.358 430 R HN 0.249 nan 8.270 nan 0.000 0.438 431 R N 0.823 121.128 120.500 -0.325 0.000 2.235 431 R HA 0.293 4.631 4.340 -0.003 0.000 0.338 431 R C -1.064 175.084 176.300 -0.252 0.000 1.087 431 R CA -0.254 55.739 56.100 -0.179 0.000 0.948 431 R CB 0.202 30.447 30.300 -0.092 0.000 1.099 431 R HN 0.254 nan 8.270 nan 0.000 0.483 432 F N 1.933 121.888 119.950 0.009 0.000 2.421 432 F HA 0.117 4.643 4.527 -0.003 0.000 0.358 432 F C 1.061 176.873 175.800 0.021 0.000 1.115 432 F CA -0.744 57.266 58.000 0.016 0.000 1.160 432 F CB 0.413 39.424 39.000 0.020 0.000 1.123 432 F HN 0.381 nan 8.300 nan 0.000 0.508 433 N N 1.504 120.295 118.700 0.152 0.000 2.492 433 N HA 0.049 4.787 4.740 -0.003 0.000 0.262 433 N C 0.622 176.202 175.510 0.116 0.000 1.202 433 N CA 0.345 53.458 53.050 0.105 0.000 0.926 433 N CB 0.766 39.291 38.487 0.064 0.000 1.078 433 N HN 0.704 nan 8.380 nan 0.000 0.454 434 T N -0.442 114.167 114.554 0.091 0.000 3.111 434 T HA 0.346 4.695 4.350 -0.003 0.000 0.284 434 T C 1.340 176.071 174.700 0.051 0.000 0.983 434 T CA 0.113 62.261 62.100 0.079 0.000 0.900 434 T CB -0.033 68.886 68.868 0.084 0.000 1.132 434 T HN 0.364 nan 8.240 nan 0.000 0.531 435 A N 2.954 125.799 122.820 0.040 0.000 1.940 435 A HA -0.087 4.232 4.320 -0.003 0.000 0.219 435 A C 2.093 179.681 177.584 0.008 0.000 1.176 435 A CA 1.301 53.348 52.037 0.015 0.000 0.631 435 A CB -0.578 18.428 19.000 0.009 0.000 0.814 435 A HN 0.522 nan 8.150 nan 0.000 0.446 436 N N 0.703 119.416 118.700 0.021 0.000 2.322 436 N HA 0.028 4.766 4.740 -0.003 0.000 0.194 436 N C -0.665 174.861 175.510 0.027 0.000 1.126 436 N CA 0.118 53.179 53.050 0.018 0.000 0.845 436 N CB -0.068 38.432 38.487 0.022 0.000 0.976 436 N HN 0.428 nan 8.380 nan 0.000 0.475 437 D N 0.924 121.344 120.400 0.033 0.000 2.354 437 D HA -0.051 4.588 4.640 -0.003 0.000 0.238 437 D C 0.354 176.672 176.300 0.030 0.000 1.250 437 D CA 0.190 54.218 54.000 0.047 0.000 0.911 437 D CB 0.611 41.443 40.800 0.053 0.000 1.163 437 D HN 0.022 nan 8.370 nan 0.000 0.456 438 D N 0.420 120.857 120.400 0.063 0.000 2.472 438 D HA -0.074 4.565 4.640 -0.003 0.000 0.248 438 D C -0.041 176.217 176.300 -0.070 0.000 1.174 438 D CA 0.294 54.318 54.000 0.039 0.000 0.883 438 D CB 0.361 41.267 40.800 0.176 0.000 1.149 438 D HN 0.182 nan 8.370 nan 0.000 0.488 439 N N 2.869 121.528 118.700 -0.067 0.000 2.177 439 N HA 0.018 4.757 4.740 -0.003 0.000 0.218 439 N C 0.994 176.435 175.510 -0.115 0.000 1.182 439 N CA 0.148 53.135 53.050 -0.105 0.000 0.882 439 N CB 1.252 39.687 38.487 -0.085 0.000 1.052 439 N HN 0.417 nan 8.380 nan 0.000 0.519 440 V N -4.410 115.449 119.914 -0.092 0.000 3.305 440 V HA 0.172 4.291 4.120 -0.003 0.000 0.247 440 V C 1.889 177.954 176.094 -0.048 0.000 1.426 440 V CA 0.297 62.561 62.300 -0.060 0.000 1.162 440 V CB -0.114 31.702 31.823 -0.012 0.000 0.961 440 V HN -0.129 nan 8.190 nan 0.000 0.449 441 T N 1.197 115.736 114.554 -0.024 0.000 2.544 441 T HA -0.303 4.045 4.350 -0.003 0.000 0.264 441 T C 1.914 176.599 174.700 -0.025 0.000 1.096 441 T CA 2.846 64.971 62.100 0.040 0.000 1.181 441 T CB -0.563 68.432 68.868 0.211 0.000 0.864 441 T HN 0.591 nan 8.240 nan 0.000 0.415 442 Q N 0.281 119.967 119.800 -0.191 0.000 2.234 442 Q HA -0.082 4.257 4.340 -0.003 0.000 0.206 442 Q C 2.593 178.402 176.000 -0.318 0.000 0.980 442 Q CA 1.071 56.718 55.803 -0.261 0.000 0.869 442 Q CB -0.459 27.999 28.738 -0.468 0.000 0.912 442 Q HN 0.414 nan 8.270 nan 0.000 0.436 443 V N 0.586 120.282 119.914 -0.363 0.000 2.358 443 V HA -0.259 3.860 4.120 -0.003 0.000 0.246 443 V C 2.286 178.471 176.094 0.151 0.000 1.047 443 V CA 1.983 64.197 62.300 -0.143 0.000 1.035 443 V CB -0.586 31.201 31.823 -0.060 0.000 0.658 443 V HN 0.286 nan 8.190 nan 0.000 0.452 444 R N 0.658 121.231 120.500 0.121 0.000 2.081 444 R HA -0.146 4.193 4.340 -0.003 0.000 0.235 444 R C 2.274 178.701 176.300 0.210 0.000 1.131 444 R CA 1.688 57.911 56.100 0.205 0.000 0.960 444 R CB -0.552 29.850 30.300 0.169 0.000 0.856 444 R HN 0.463 nan 8.270 nan 0.000 0.436 445 A N 0.316 123.230 122.820 0.156 0.000 1.877 445 A HA -0.198 4.120 4.320 -0.003 0.000 0.216 445 A C 2.043 179.737 177.584 0.183 0.000 1.186 445 A CA 1.451 53.576 52.037 0.147 0.000 0.620 445 A CB -0.900 18.177 19.000 0.128 0.000 0.822 445 A HN 0.540 nan 8.150 nan 0.000 0.443 446 F N -0.895 119.107 119.950 0.085 0.000 2.095 446 F HA -0.223 4.303 4.527 -0.003 0.000 0.298 446 F C 2.150 178.006 175.800 0.093 0.000 1.104 446 F CA 2.002 60.072 58.000 0.118 0.000 1.232 446 F CB -0.640 38.481 39.000 0.203 0.000 0.987 446 F HN 0.390 nan 8.300 nan 0.000 0.475 447 Y N 0.043 120.335 120.300 -0.013 0.000 2.114 447 Y HA -0.217 4.331 4.550 -0.003 0.000 0.284 447 Y C 2.284 178.029 175.900 -0.258 0.000 1.143 447 Y CA 2.340 60.294 58.100 -0.244 0.000 1.135 447 Y CB -0.558 37.759 38.460 -0.238 0.000 0.980 447 Y HN -0.083 nan 8.280 nan 0.000 0.499 448 V N 0.678 120.540 119.914 -0.087 0.000 2.307 448 V HA -0.292 3.826 4.120 -0.003 0.000 0.245 448 V C 1.407 177.399 176.094 -0.170 0.000 1.045 448 V CA 2.508 64.711 62.300 -0.162 0.000 1.024 448 V CB -0.719 31.126 31.823 0.036 0.000 0.651 448 V HN 0.465 nan 8.190 nan 0.000 0.449 449 N N -0.409 118.233 118.700 -0.096 0.000 2.420 449 N HA -0.016 4.723 4.740 -0.003 0.000 0.185 449 N C 1.656 177.096 175.510 -0.116 0.000 1.033 449 N CA 0.750 53.752 53.050 -0.079 0.000 0.879 449 N CB -0.036 38.448 38.487 -0.006 0.000 1.071 449 N HN 0.186 nan 8.380 nan 0.000 0.437 450 V N 1.884 121.715 119.914 -0.139 0.000 2.407 450 V HA -0.080 4.038 4.120 -0.003 0.000 0.248 450 V C 0.882 176.802 176.094 -0.290 0.000 1.055 450 V CA 1.142 63.342 62.300 -0.167 0.000 1.049 450 V CB -0.482 31.264 31.823 -0.129 0.000 0.662 450 V HN 0.216 nan 8.190 nan 0.000 0.455 451 L N 1.044 121.998 121.223 -0.448 0.000 2.334 451 L HA 0.394 4.733 4.340 -0.003 0.000 0.275 451 L C 0.159 176.832 176.870 -0.328 0.000 1.036 451 L CA -0.532 54.056 54.840 -0.419 0.000 0.807 451 L CB 1.328 43.047 42.059 -0.566 0.000 1.231 451 L HN 0.368 nan 8.230 nan 0.000 0.438 452 N N -0.145 118.408 118.700 -0.245 0.000 2.566 452 N HA 0.099 4.838 4.740 -0.003 0.000 0.299 452 N C 0.482 175.858 175.510 -0.223 0.000 1.277 452 N CA -0.702 52.228 53.050 -0.199 0.000 0.965 452 N CB 0.476 38.887 38.487 -0.127 0.000 1.142 452 N HN 0.580 nan 8.380 nan 0.000 0.596 453 E N -0.852 119.246 120.200 -0.170 0.000 2.077 453 E HA -0.205 4.144 4.350 -0.003 0.000 0.193 453 E C 1.081 177.617 176.600 -0.105 0.000 0.989 453 E CA 1.003 57.314 56.400 -0.149 0.000 0.800 453 E CB 0.047 29.684 29.700 -0.105 0.000 0.746 453 E HN 0.512 nan 8.360 nan 0.000 0.452 454 E N 0.521 120.672 120.200 -0.082 0.000 2.058 454 E HA -0.225 4.124 4.350 -0.003 0.000 0.194 454 E C 2.132 178.698 176.600 -0.056 0.000 0.997 454 E CA 1.285 57.654 56.400 -0.052 0.000 0.801 454 E CB -0.155 29.519 29.700 -0.044 0.000 0.746 454 E HN 0.465 nan 8.360 nan 0.000 0.450 455 Q N 0.055 119.799 119.800 -0.093 0.000 2.079 455 Q HA -0.075 4.263 4.340 -0.003 0.000 0.200 455 Q C 2.302 178.237 176.000 -0.109 0.000 0.974 455 Q CA 0.964 56.708 55.803 -0.099 0.000 0.840 455 Q CB -0.192 28.462 28.738 -0.140 0.000 0.898 455 Q HN 0.165 nan 8.270 nan 0.000 0.430 456 R N 0.931 121.320 120.500 -0.186 0.000 2.096 456 R HA -0.125 4.214 4.340 -0.003 0.000 0.235 456 R C 2.292 178.581 176.300 -0.019 0.000 1.127 456 R CA 1.248 57.227 56.100 -0.200 0.000 0.968 456 R CB -0.201 29.828 30.300 -0.451 0.000 0.861 456 R HN 0.153 nan 8.270 nan 0.000 0.440 457 K N 1.062 121.470 120.400 0.014 0.000 1.985 457 K HA -0.167 4.151 4.320 -0.003 0.000 0.210 457 K C 2.163 178.760 176.600 -0.006 0.000 1.047 457 K CA 1.406 57.748 56.287 0.092 0.000 0.932 457 K CB -0.009 32.562 32.500 0.118 0.000 0.716 457 K HN 0.065 nan 8.250 nan 0.000 0.439 458 R N 0.500 121.004 120.500 0.006 0.000 2.096 458 R HA -0.194 4.144 4.340 -0.003 0.000 0.240 458 R C 2.467 178.792 176.300 0.042 0.000 1.139 458 R CA 1.619 57.732 56.100 0.020 0.000 0.952 458 R CB -0.667 29.644 30.300 0.019 0.000 0.854 458 R HN 0.249 nan 8.270 nan 0.000 0.436 459 L N 0.872 122.126 121.223 0.051 0.000 1.990 459 L HA -0.252 4.086 4.340 -0.003 0.000 0.213 459 L C 2.229 179.140 176.870 0.069 0.000 1.072 459 L CA 1.822 56.735 54.840 0.122 0.000 0.755 459 L CB -0.738 41.403 42.059 0.138 0.000 0.889 459 L HN 0.206 nan 8.230 nan 0.000 0.432 460 C N -0.184 119.093 119.300 -0.038 0.000 2.425 460 C HA -0.125 4.333 4.460 -0.003 0.000 0.277 460 C C 2.531 177.413 174.990 -0.181 0.000 1.280 460 C CA 0.943 59.846 59.018 -0.192 0.000 1.744 460 C CB -1.088 26.366 27.740 -0.477 0.000 1.989 460 C HN 0.622 nan 8.230 nan 0.000 0.491 461 E N 1.127 121.261 120.200 -0.111 0.000 2.051 461 E HA -0.166 4.182 4.350 -0.003 0.000 0.192 461 E C 1.882 178.536 176.600 0.090 0.000 0.991 461 E CA 1.116 57.518 56.400 0.004 0.000 0.799 461 E CB -0.245 29.475 29.700 0.033 0.000 0.748 461 E HN 0.600 nan 8.360 nan 0.000 0.449 462 N N 1.120 119.904 118.700 0.139 0.000 2.036 462 N HA -0.176 4.563 4.740 -0.003 0.000 0.195 462 N C 1.976 177.661 175.510 0.291 0.000 1.037 462 N CA 1.104 54.336 53.050 0.302 0.000 0.855 462 N CB -0.403 38.354 38.487 0.450 0.000 1.033 462 N HN 0.176 nan 8.380 nan 0.000 0.423 463 I N 1.139 121.695 120.570 -0.023 0.000 2.127 463 I HA -0.285 3.883 4.170 -0.003 0.000 0.241 463 I C 2.378 178.340 176.117 -0.258 0.000 1.075 463 I CA 1.278 62.297 61.300 -0.468 0.000 1.334 463 I CB -0.481 37.156 38.000 -0.605 0.000 1.040 463 I HN 0.088 nan 8.210 nan 0.000 0.405 464 A N 1.118 123.836 122.820 -0.171 0.000 1.873 464 A HA -0.206 4.113 4.320 -0.003 0.000 0.218 464 A C 2.457 179.969 177.584 -0.120 0.000 1.193 464 A CA 2.178 54.168 52.037 -0.079 0.000 0.629 464 A CB -1.647 17.434 19.000 0.135 0.000 0.826 464 A HN 0.496 nan 8.150 nan 0.000 0.447 465 G N -1.771 107.015 108.800 -0.023 0.000 2.503 465 G HA2 -0.351 3.608 3.960 -0.003 0.000 0.221 465 G HA3 -0.351 3.608 3.960 -0.003 0.000 0.221 465 G C 1.648 176.475 174.900 -0.122 0.000 1.131 465 G CA 1.466 46.472 45.100 -0.155 0.000 0.756 465 G HN 0.750 nan 8.290 nan 0.000 0.572 466 H N -0.479 118.584 119.070 -0.013 0.000 2.418 466 H HA 0.148 4.702 4.556 -0.003 0.000 0.300 466 H C 2.410 177.725 175.328 -0.022 0.000 1.041 466 H CA 0.770 56.882 56.048 0.107 0.000 1.364 466 H CB 0.063 30.103 29.762 0.463 0.000 1.439 466 H HN 0.233 nan 8.280 nan 0.000 0.540 467 L N 2.714 123.825 121.223 -0.188 0.000 2.191 467 L HA -0.138 4.200 4.340 -0.003 0.000 0.212 467 L C 2.551 179.172 176.870 -0.414 0.000 1.103 467 L CA 1.695 56.163 54.840 -0.620 0.000 0.769 467 L CB -0.537 40.910 42.059 -1.020 0.000 0.908 467 L HN 0.300 nan 8.230 nan 0.000 0.438 468 K N -1.564 118.629 120.400 -0.346 0.000 2.160 468 K HA -0.213 4.106 4.320 -0.003 0.000 0.206 468 K C 1.134 177.593 176.600 -0.236 0.000 1.047 468 K CA 1.888 58.005 56.287 -0.285 0.000 0.930 468 K CB -0.674 31.554 32.500 -0.453 0.000 0.720 468 K HN 0.328 nan 8.250 nan 0.000 0.450 469 D N 1.164 121.407 120.400 -0.262 0.000 2.363 469 D HA 0.081 4.719 4.640 -0.003 0.000 0.226 469 D C 0.258 176.467 176.300 -0.152 0.000 1.020 469 D CA 0.503 54.384 54.000 -0.198 0.000 0.892 469 D CB 0.291 40.959 40.800 -0.220 0.000 0.900 469 D HN 0.436 nan 8.370 nan 0.000 0.531 470 A N 0.475 123.194 122.820 -0.167 0.000 2.279 470 A HA 0.314 4.632 4.320 -0.003 0.000 0.303 470 A C 0.489 177.974 177.584 -0.166 0.000 1.108 470 A CA -0.538 51.418 52.037 -0.135 0.000 0.830 470 A CB 0.969 19.895 19.000 -0.123 0.000 1.106 470 A HN -0.036 nan 8.150 nan 0.000 0.493 471 Q N 0.324 120.005 119.800 -0.200 0.000 2.474 471 Q HA 0.048 4.387 4.340 -0.003 0.000 0.256 471 Q C 0.859 176.729 176.000 -0.218 0.000 1.048 471 Q CA -0.525 55.169 55.803 -0.181 0.000 0.922 471 Q CB 0.375 29.017 28.738 -0.161 0.000 1.288 471 Q HN 0.654 nan 8.270 nan 0.000 0.484 472 I N 1.358 121.887 120.570 -0.068 0.000 2.151 472 I HA -0.306 3.862 4.170 -0.003 0.000 0.243 472 I C 2.205 178.320 176.117 -0.002 0.000 1.080 472 I CA 1.655 62.941 61.300 -0.023 0.000 1.339 472 I CB -1.338 36.689 38.000 0.044 0.000 1.039 472 I HN 0.757 nan 8.210 nan 0.000 0.409 473 F N 1.388 121.344 119.950 0.010 0.000 2.126 473 F HA -0.167 4.358 4.527 -0.003 0.000 0.299 473 F C 2.393 178.209 175.800 0.027 0.000 1.096 473 F CA 1.343 59.353 58.000 0.017 0.000 1.255 473 F CB -1.387 37.624 39.000 0.019 0.000 0.997 473 F HN -0.064 nan 8.300 nan 0.000 0.479 474 I N 0.608 120.677 120.570 -0.834 0.000 2.226 474 I HA -0.271 3.898 4.170 -0.003 0.000 0.245 474 I C 2.649 178.655 176.117 -0.185 0.000 1.100 474 I CA 1.573 62.558 61.300 -0.524 0.000 1.374 474 I CB -0.760 36.875 38.000 -0.608 0.000 1.057 474 I HN 0.319 nan 8.210 nan 0.000 0.413 475 Q N 0.659 120.341 119.800 -0.197 0.000 2.030 475 Q HA -0.232 4.107 4.340 -0.003 0.000 0.204 475 Q C 2.292 178.255 176.000 -0.062 0.000 0.986 475 Q CA 1.360 57.076 55.803 -0.146 0.000 0.843 475 Q CB -0.161 28.496 28.738 -0.135 0.000 0.904 475 Q HN 0.332 nan 8.270 nan 0.000 0.420 476 K N 1.134 121.523 120.400 -0.019 0.000 2.001 476 K HA -0.187 4.131 4.320 -0.003 0.000 0.214 476 K C 1.965 178.585 176.600 0.032 0.000 1.050 476 K CA 1.378 57.678 56.287 0.022 0.000 0.934 476 K CB -0.476 32.060 32.500 0.059 0.000 0.718 476 K HN -0.015 nan 8.250 nan 0.000 0.443 477 K N 0.993 121.428 120.400 0.057 0.000 2.020 477 K HA -0.109 4.210 4.320 -0.003 0.000 0.212 477 K C 1.946 178.562 176.600 0.026 0.000 1.050 477 K CA 1.853 58.177 56.287 0.061 0.000 0.929 477 K CB -0.674 31.892 32.500 0.111 0.000 0.714 477 K HN 0.156 nan 8.250 nan 0.000 0.443 478 A N -0.169 122.674 122.820 0.038 0.000 1.933 478 A HA -0.100 4.218 4.320 -0.003 0.000 0.218 478 A C 2.338 179.940 177.584 0.030 0.000 1.175 478 A CA 1.831 53.891 52.037 0.038 0.000 0.628 478 A CB -0.679 18.396 19.000 0.124 0.000 0.814 478 A HN 0.144 nan 8.150 nan 0.000 0.444 479 V N 0.057 120.006 119.914 0.058 0.000 2.515 479 V HA -0.222 3.896 4.120 -0.003 0.000 0.250 479 V C 2.472 178.593 176.094 0.045 0.000 1.058 479 V CA 2.169 64.524 62.300 0.091 0.000 1.064 479 V CB -0.570 31.268 31.823 0.025 0.000 0.675 479 V HN 0.595 nan 8.190 nan 0.000 0.461 480 K N 0.181 120.584 120.400 0.006 0.000 2.057 480 K HA -0.201 4.117 4.320 -0.003 0.000 0.207 480 K C 2.058 178.628 176.600 -0.050 0.000 1.049 480 K CA 1.604 57.885 56.287 -0.010 0.000 0.931 480 K CB -0.109 32.389 32.500 -0.005 0.000 0.714 480 K HN 0.453 nan 8.250 nan 0.000 0.440 481 N N 0.503 119.130 118.700 -0.123 0.000 2.058 481 N HA -0.148 4.591 4.740 -0.003 0.000 0.191 481 N C 1.709 177.064 175.510 -0.260 0.000 1.037 481 N CA 1.304 54.217 53.050 -0.228 0.000 0.848 481 N CB -0.619 37.649 38.487 -0.366 0.000 1.021 481 N HN 0.090 nan 8.380 nan 0.000 0.422 482 F N 1.630 121.452 119.950 -0.214 0.000 2.126 482 F HA -0.138 4.388 4.527 -0.003 0.000 0.299 482 F C 2.558 178.230 175.800 -0.214 0.000 1.096 482 F CA 1.065 58.819 58.000 -0.409 0.000 1.255 482 F CB -1.222 37.335 39.000 -0.738 0.000 0.997 482 F HN 0.021 nan 8.300 nan 0.000 0.479 483 T N -0.818 113.768 114.554 0.053 0.000 2.720 483 T HA -0.251 4.098 4.350 -0.003 0.000 0.268 483 T C 1.875 176.604 174.700 0.047 0.000 1.037 483 T CA 1.657 63.793 62.100 0.060 0.000 1.144 483 T CB -0.339 68.551 68.868 0.038 0.000 0.864 483 T HN 0.331 nan 8.240 nan 0.000 0.444 484 E N 0.119 120.325 120.200 0.011 0.000 2.110 484 E HA -0.119 4.230 4.350 -0.003 0.000 0.193 484 E C 2.250 178.871 176.600 0.036 0.000 0.988 484 E CA 0.888 57.291 56.400 0.004 0.000 0.804 484 E CB -0.052 29.633 29.700 -0.026 0.000 0.745 484 E HN 0.281 nan 8.360 nan 0.000 0.458 485 V N -0.594 119.364 119.914 0.072 0.000 2.295 485 V HA -0.164 3.955 4.120 -0.003 0.000 0.246 485 V C 0.809 177.035 176.094 0.220 0.000 1.049 485 V CA 1.956 64.347 62.300 0.153 0.000 1.024 485 V CB -0.419 31.572 31.823 0.279 0.000 0.648 485 V HN 0.337 nan 8.190 nan 0.000 0.447 486 H N -2.539 116.594 119.070 0.105 0.000 3.153 486 H HA 0.243 4.797 4.556 -0.002 0.000 0.323 486 H C -2.520 172.865 175.328 0.096 0.000 1.096 486 H CA -1.027 55.079 56.048 0.097 0.000 1.385 486 H CB 2.130 31.953 29.762 0.101 0.000 2.027 486 H HN -0.188 nan 8.280 nan 0.000 0.499 487 P HA -0.194 nan 4.420 nan 0.000 0.216 487 P C 1.025 178.495 177.300 0.283 0.000 1.153 487 P CA 1.918 65.102 63.100 0.139 0.000 0.858 487 P CB 0.254 31.967 31.700 0.022 0.000 0.789 488 D N -1.920 118.813 120.400 0.554 0.000 2.117 488 D HA -0.218 4.421 4.640 -0.003 0.000 0.197 488 D C 1.896 178.394 176.300 0.331 0.000 0.987 488 D CA 1.149 55.376 54.000 0.378 0.000 0.829 488 D CB -0.827 40.171 40.800 0.331 0.000 0.961 488 D HN 0.210 nan 8.370 nan 0.000 0.460 489 Y N 0.192 120.513 120.300 0.034 0.000 2.097 489 Y HA -0.193 4.355 4.550 -0.003 0.000 0.282 489 Y C 2.352 178.211 175.900 -0.069 0.000 1.152 489 Y CA 1.253 59.205 58.100 -0.246 0.000 1.136 489 Y CB -0.307 37.771 38.460 -0.638 0.000 0.975 489 Y HN 0.122 nan 8.280 nan 0.000 0.498 490 G N -0.439 108.435 108.800 0.124 0.000 2.421 490 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.216 490 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.216 490 G C 1.785 176.720 174.900 0.059 0.000 1.171 490 G CA 1.284 46.411 45.100 0.045 0.000 0.775 490 G HN 0.534 nan 8.290 nan 0.000 0.543 491 S N -0.079 115.686 115.700 0.109 0.000 2.356 491 S HA -0.217 4.251 4.470 -0.003 0.000 0.223 491 S C 2.164 176.843 174.600 0.132 0.000 1.032 491 S CA 1.681 59.940 58.200 0.097 0.000 1.005 491 S CB -0.807 62.449 63.200 0.092 0.000 0.867 491 S HN 0.429 nan 8.310 nan 0.000 0.449 492 H N 2.283 121.385 119.070 0.052 0.000 2.319 492 H HA -0.009 4.546 4.556 -0.002 0.000 0.297 492 H C 1.915 177.240 175.328 -0.004 0.000 1.097 492 H CA 2.036 58.107 56.048 0.039 0.000 1.285 492 H CB -0.786 29.029 29.762 0.088 0.000 1.368 492 H HN 0.510 nan 8.280 nan 0.000 0.495 493 I N 0.062 120.660 120.570 0.045 0.000 2.142 493 I HA -0.297 3.871 4.170 -0.003 0.000 0.240 493 I C 2.675 178.767 176.117 -0.042 0.000 1.078 493 I CA 1.696 62.930 61.300 -0.110 0.000 1.343 493 I CB -0.349 37.480 38.000 -0.285 0.000 1.046 493 I HN 0.263 nan 8.210 nan 0.000 0.405 494 Q N 1.276 121.068 119.800 -0.013 0.000 2.096 494 Q HA -0.211 4.128 4.340 -0.003 0.000 0.204 494 Q C 2.139 178.146 176.000 0.012 0.000 0.982 494 Q CA 2.356 58.158 55.803 -0.002 0.000 0.850 494 Q CB -0.359 28.385 28.738 0.010 0.000 0.901 494 Q HN 0.503 nan 8.270 nan 0.000 0.422 495 A N 0.116 122.959 122.820 0.038 0.000 1.883 495 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 495 A C 2.135 179.716 177.584 -0.005 0.000 1.186 495 A CA 1.685 53.739 52.037 0.028 0.000 0.624 495 A CB -0.893 18.143 19.000 0.060 0.000 0.822 495 A HN 0.467 nan 8.150 nan 0.000 0.444 496 L N -0.706 120.519 121.223 0.004 0.000 2.046 496 L HA -0.170 4.168 4.340 -0.003 0.000 0.208 496 L C 2.586 179.426 176.870 -0.050 0.000 1.077 496 L CA 1.004 55.792 54.840 -0.088 0.000 0.747 496 L CB -0.536 41.501 42.059 -0.037 0.000 0.896 496 L HN 0.382 nan 8.230 nan 0.000 0.432 497 L N -0.528 120.727 121.223 0.053 0.000 2.046 497 L HA -0.238 4.101 4.340 -0.003 0.000 0.208 497 L C 2.276 179.183 176.870 0.062 0.000 1.077 497 L CA 1.104 56.007 54.840 0.106 0.000 0.747 497 L CB -0.730 41.337 42.059 0.014 0.000 0.896 497 L HN 0.290 nan 8.230 nan 0.000 0.432 498 D N 0.401 120.807 120.400 0.009 0.000 2.104 498 D HA -0.185 4.453 4.640 -0.003 0.000 0.194 498 D C 2.188 178.479 176.300 -0.015 0.000 0.994 498 D CA 1.310 55.309 54.000 -0.001 0.000 0.830 498 D CB -0.091 40.704 40.800 -0.010 0.000 0.959 498 D HN 0.267 nan 8.370 nan 0.000 0.452 499 K N -0.353 120.004 120.400 -0.072 0.000 2.009 499 K HA -0.163 4.156 4.320 -0.003 0.000 0.210 499 K C 2.319 178.875 176.600 -0.074 0.000 1.049 499 K CA 1.021 57.235 56.287 -0.120 0.000 0.929 499 K CB -0.345 32.012 32.500 -0.238 0.000 0.714 499 K HN 0.162 nan 8.250 nan 0.000 0.440 500 Y N 1.453 121.739 120.300 -0.024 0.000 2.151 500 Y HA -0.183 4.365 4.550 -0.003 0.000 0.284 500 Y C 1.099 176.982 175.900 -0.029 0.000 1.166 500 Y CA 0.856 58.939 58.100 -0.029 0.000 1.163 500 Y CB -0.923 37.511 38.460 -0.044 0.000 0.974 500 Y HN 0.163 nan 8.280 nan 0.000 0.511 501 N N 0.000 118.777 118.700 0.129 0.000 1.763 501 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 501 N CA 0.000 53.087 53.050 0.061 0.000 0.885 501 N CB 0.000 38.509 38.487 0.037 0.000 1.341 501 N HN 0.000 nan 8.380 nan 0.000 0.667