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 1zoh_1_A DATA FIRST_RESID 6 DATA SEQUENCE MSKARVYADV NVLRPKEYWD YEALTVQWGE QDDYEVVRKV GRGKYSEVFE DATA SEQUENCE GINVNNNEKC IIKILKPVKK KKIKREIKIL QNLCGGPNIV KLLDIVRDQH DATA SEQUENCE SKTPSLIFEY VNNTDFKVLY PTLTDYDIRY YIYELLKALD YCHSQGIMHR DATA SEQUENCE DVKPHNVMID HELRKLRLID WGLAEFYHPG KEYNVRVASR YFKGPELLVD DATA SEQUENCE LQDYDYSLDM WSLGCMFAGM IFRKEPFFYG HDNHDQLVKI AKVLGTDGLN DATA SEQUENCE VYLNKYRIEL DPQLEALVGR HSRKPWLKFM NADNQHLVSP EAIDFLDKLL DATA SEQUENCE RYDHQERLTA LEAMTHPYFQ QVRAAE 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 6 M HA 0.000 nan 4.480 nan 0.000 0.227 6 M C 0.000 176.387 176.300 0.145 0.000 1.140 6 M CA 0.000 55.361 55.300 0.101 0.000 0.988 6 M CB 0.000 32.636 32.600 0.060 0.000 1.302 7 S N 2.152 117.976 115.700 0.208 0.000 2.558 7 S HA 0.651 5.159 4.470 0.063 0.000 0.288 7 S C 0.267 175.001 174.600 0.222 0.000 1.318 7 S CA 0.816 59.178 58.200 0.269 0.000 1.056 7 S CB 0.321 63.734 63.200 0.355 0.000 0.853 7 S HN 1.286 nan 8.310 nan 0.000 0.505 8 K N 2.264 122.798 120.400 0.223 0.000 2.482 8 K HA 0.788 5.146 4.320 0.063 0.000 0.257 8 K C -0.721 175.985 176.600 0.176 0.000 0.969 8 K CA -1.082 55.347 56.287 0.238 0.000 0.842 8 K CB 1.375 33.995 32.500 0.201 0.000 1.359 8 K HN 0.515 nan 8.250 nan 0.000 0.441 9 A N 1.636 124.517 122.820 0.102 0.000 2.483 9 A HA 0.139 4.497 4.320 0.063 0.000 0.238 9 A C 0.460 178.080 177.584 0.059 0.000 1.070 9 A CA -0.278 51.732 52.037 -0.046 0.000 0.770 9 A CB 0.067 18.853 19.000 -0.356 0.000 1.008 9 A HN 0.865 nan 8.150 nan 0.000 0.497 10 R N 0.130 120.658 120.500 0.047 0.000 2.240 10 R HA 0.121 4.498 4.340 0.063 0.000 0.203 10 R C 0.221 176.511 176.300 -0.016 0.000 1.011 10 R CA 1.074 57.191 56.100 0.029 0.000 1.007 10 R CB -0.118 30.196 30.300 0.022 0.000 0.911 10 R HN 0.731 nan 8.270 nan 0.000 0.468 11 V N -4.959 114.931 119.914 -0.040 0.000 3.078 11 V HA 0.321 4.479 4.120 0.063 0.000 0.311 11 V C -0.673 175.387 176.094 -0.057 0.000 1.138 11 V CA -1.311 60.862 62.300 -0.212 0.000 1.007 11 V CB 1.443 32.961 31.823 -0.509 0.000 1.045 11 V HN 0.341 nan 8.190 nan 0.000 0.432 12 Y N 0.244 120.575 120.300 0.052 0.000 3.978 12 Y HA -0.279 4.308 4.550 0.063 0.000 0.219 12 Y C 1.666 177.734 175.900 0.279 0.000 1.153 12 Y CA 0.828 58.973 58.100 0.076 0.000 1.718 12 Y CB -2.105 36.252 38.460 -0.171 0.000 1.541 12 Y HN 1.066 nan 8.280 nan 0.000 0.640 13 A N 0.060 123.098 122.820 0.364 0.000 2.014 13 A HA -0.104 4.254 4.320 0.063 0.000 0.218 13 A C 1.769 179.578 177.584 0.374 0.000 1.163 13 A CA 1.561 53.860 52.037 0.437 0.000 0.652 13 A CB -0.248 18.939 19.000 0.313 0.000 0.808 13 A HN 0.484 nan 8.150 nan 0.000 0.449 14 D N -1.050 119.510 120.400 0.266 0.000 2.388 14 D HA 0.168 4.846 4.640 0.063 0.000 0.221 14 D C 1.049 177.461 176.300 0.186 0.000 1.133 14 D CA 0.126 54.242 54.000 0.193 0.000 0.831 14 D CB -0.484 40.398 40.800 0.137 0.000 0.962 14 D HN 0.102 nan 8.370 nan 0.000 0.502 15 V N 0.908 120.963 119.914 0.236 0.000 2.287 15 V HA -0.249 3.909 4.120 0.063 0.000 0.248 15 V C 1.962 178.156 176.094 0.168 0.000 1.053 15 V CA 1.712 64.115 62.300 0.173 0.000 1.027 15 V CB -0.469 31.461 31.823 0.178 0.000 0.646 15 V HN 0.348 nan 8.190 nan 0.000 0.447 16 N N -0.330 118.506 118.700 0.226 0.000 2.457 16 N HA -0.034 4.743 4.740 0.063 0.000 0.180 16 N C 1.679 177.321 175.510 0.220 0.000 1.050 16 N CA 0.750 53.968 53.050 0.280 0.000 0.906 16 N CB 0.173 38.751 38.487 0.151 0.000 0.968 16 N HN 0.343 nan 8.380 nan 0.000 0.445 17 V N 1.408 121.410 119.914 0.147 0.000 2.343 17 V HA -0.136 4.022 4.120 0.063 0.000 0.247 17 V C 2.150 178.339 176.094 0.158 0.000 1.051 17 V CA 1.267 63.641 62.300 0.123 0.000 1.036 17 V CB -0.279 31.597 31.823 0.088 0.000 0.654 17 V HN 0.239 nan 8.190 nan 0.000 0.451 18 L N -0.986 120.317 121.223 0.133 0.000 2.492 18 L HA 0.078 4.456 4.340 0.063 0.000 0.223 18 L C 1.312 178.238 176.870 0.093 0.000 1.132 18 L CA 0.260 55.160 54.840 0.099 0.000 0.850 18 L CB -0.223 41.878 42.059 0.070 0.000 0.966 18 L HN 0.225 nan 8.230 nan 0.000 0.454 19 R N 0.595 121.174 120.500 0.131 0.000 2.577 19 R HA 0.301 4.679 4.340 0.063 0.000 0.269 19 R C -2.154 174.234 176.300 0.148 0.000 1.084 19 R CA -1.808 54.337 56.100 0.076 0.000 1.163 19 R CB -0.285 29.995 30.300 -0.034 0.000 1.100 19 R HN -0.172 nan 8.270 nan 0.000 0.547 20 P HA -0.026 nan 4.420 nan 0.000 0.267 20 P C 0.369 177.604 177.300 -0.109 0.000 1.200 20 P CA 0.008 63.114 63.100 0.010 0.000 0.772 20 P CB 0.530 32.218 31.700 -0.020 0.000 0.855 21 K N 2.542 122.784 120.400 -0.263 0.000 2.211 21 K HA -0.227 4.131 4.320 0.063 0.000 0.204 21 K C 1.318 177.284 176.600 -1.057 0.000 1.047 21 K CA 1.906 57.660 56.287 -0.889 0.000 0.935 21 K CB 0.014 32.146 32.500 -0.613 0.000 0.728 21 K HN 0.493 nan 8.250 nan 0.000 0.452 22 E N -0.711 119.195 120.200 -0.490 0.000 2.268 22 E HA -0.218 4.170 4.350 0.063 0.000 0.195 22 E C 1.809 178.250 176.600 -0.265 0.000 0.995 22 E CA 0.973 57.162 56.400 -0.352 0.000 0.836 22 E CB -0.713 28.879 29.700 -0.181 0.000 0.763 22 E HN 0.440 nan 8.360 nan 0.000 0.491 23 Y N 1.403 121.515 120.300 -0.314 0.000 2.181 23 Y HA -0.178 4.409 4.550 0.062 0.000 0.288 23 Y C 1.653 177.471 175.900 -0.136 0.000 1.146 23 Y CA 2.122 60.156 58.100 -0.110 0.000 1.164 23 Y CB -0.101 38.382 38.460 0.039 0.000 0.982 23 Y HN 0.364 nan 8.280 nan 0.000 0.515 24 W N -1.324 119.836 121.300 -0.233 0.000 3.058 24 W HA 0.247 4.944 4.660 0.063 0.000 0.306 24 W C 0.032 176.193 176.519 -0.597 0.000 1.188 24 W CA 0.278 57.111 57.345 -0.853 0.000 1.651 24 W CB -0.504 28.698 29.460 -0.430 0.000 1.051 24 W HN 0.056 nan 8.180 nan 0.000 0.592 25 D N 2.350 122.395 120.400 -0.592 0.000 2.688 25 D HA -0.029 4.649 4.640 0.063 0.000 0.228 25 D C 1.374 177.487 176.300 -0.311 0.000 1.116 25 D CA -0.511 53.218 54.000 -0.453 0.000 1.023 25 D CB -0.714 39.672 40.800 -0.690 0.000 1.100 25 D HN 0.277 nan 8.370 nan 0.000 0.487 26 Y N -0.088 120.126 120.300 -0.143 0.000 2.384 26 Y HA -0.089 4.499 4.550 0.063 0.000 0.289 26 Y C 1.564 177.447 175.900 -0.028 0.000 1.152 26 Y CA 0.870 58.942 58.100 -0.048 0.000 1.258 26 Y CB -0.541 37.976 38.460 0.094 0.000 0.979 26 Y HN 0.154 nan 8.280 nan 0.000 0.549 27 E N 0.816 120.726 120.200 -0.483 0.000 2.268 27 E HA -0.052 4.336 4.350 0.063 0.000 0.195 27 E C 1.943 178.467 176.600 -0.126 0.000 0.995 27 E CA 0.670 56.929 56.400 -0.235 0.000 0.836 27 E CB -0.141 29.377 29.700 -0.304 0.000 0.763 27 E HN 0.638 nan 8.360 nan 0.000 0.491 28 A N 0.690 123.416 122.820 -0.156 0.000 2.302 28 A HA 0.108 4.466 4.320 0.063 0.000 0.219 28 A C 0.608 178.139 177.584 -0.088 0.000 1.243 28 A CA -0.199 51.765 52.037 -0.122 0.000 0.856 28 A CB -0.167 18.735 19.000 -0.164 0.000 0.893 28 A HN 0.152 nan 8.150 nan 0.000 0.491 29 L N 1.070 122.258 121.223 -0.058 0.000 2.395 29 L HA 0.462 4.840 4.340 0.063 0.000 0.269 29 L C 0.206 177.047 176.870 -0.049 0.000 1.133 29 L CA 0.397 55.207 54.840 -0.050 0.000 0.812 29 L CB 1.255 43.298 42.059 -0.026 0.000 1.125 29 L HN 0.217 nan 8.230 nan 0.000 0.452 30 T N 2.129 116.644 114.554 -0.065 0.000 2.791 30 T HA 0.494 4.881 4.350 0.063 0.000 0.288 30 T C -0.216 174.403 174.700 -0.135 0.000 0.999 30 T CA -0.771 61.291 62.100 -0.064 0.000 0.952 30 T CB 0.835 69.682 68.868 -0.035 0.000 0.938 30 T HN 0.374 nan 8.240 nan 0.000 0.444 31 V N 3.383 123.158 119.914 -0.231 0.000 2.599 31 V HA 0.102 4.260 4.120 0.063 0.000 0.300 31 V C 0.720 176.521 176.094 -0.489 0.000 1.034 31 V CA -0.086 61.915 62.300 -0.499 0.000 1.115 31 V CB 0.690 31.924 31.823 -0.982 0.000 0.934 31 V HN 0.899 nan 8.190 nan 0.000 0.485 32 Q N 4.640 124.214 119.800 -0.376 0.000 2.673 32 Q HA 0.244 4.621 4.340 0.063 0.000 0.224 32 Q C -0.840 175.064 176.000 -0.160 0.000 1.226 32 Q CA -0.167 55.519 55.803 -0.195 0.000 1.019 32 Q CB 0.142 28.819 28.738 -0.102 0.000 1.312 32 Q HN 0.659 nan 8.270 nan 0.000 0.566 33 W N 1.626 122.929 121.300 0.006 0.000 2.314 33 W HA 0.211 4.909 4.660 0.064 0.000 0.339 33 W C 1.313 177.844 176.519 0.021 0.000 1.293 33 W CA 0.149 57.500 57.345 0.010 0.000 1.288 33 W CB 0.470 29.937 29.460 0.012 0.000 1.186 33 W HN 0.605 nan 8.180 nan 0.000 0.566 34 G N 1.551 110.513 108.800 0.270 0.000 2.574 34 G HA2 0.342 4.340 3.960 0.063 0.000 0.248 34 G HA3 0.342 4.340 3.960 0.063 0.000 0.248 34 G C -0.778 174.244 174.900 0.203 0.000 1.422 34 G CA -0.762 44.456 45.100 0.198 0.000 1.051 34 G HN 0.431 nan 8.290 nan 0.000 0.560 35 E N 0.132 120.445 120.200 0.188 0.000 2.092 35 E HA 0.113 4.500 4.350 0.063 0.000 0.271 35 E C 0.632 177.332 176.600 0.167 0.000 0.919 35 E CA -0.378 56.100 56.400 0.131 0.000 0.760 35 E CB 2.102 31.836 29.700 0.056 0.000 1.106 35 E HN 0.613 nan 8.360 nan 0.000 0.408 36 Q N 2.813 122.696 119.800 0.138 0.000 2.234 36 Q HA -0.212 4.166 4.340 0.063 0.000 0.206 36 Q C 0.637 176.708 176.000 0.119 0.000 0.980 36 Q CA 1.875 57.766 55.803 0.146 0.000 0.869 36 Q CB 0.228 29.011 28.738 0.073 0.000 0.912 36 Q HN 0.369 nan 8.270 nan 0.000 0.436 37 D N 0.192 120.620 120.400 0.046 0.000 2.317 37 D HA -0.088 4.590 4.640 0.063 0.000 0.211 37 D C 0.731 176.984 176.300 -0.079 0.000 0.966 37 D CA 0.678 54.675 54.000 -0.005 0.000 0.876 37 D CB -0.100 40.688 40.800 -0.019 0.000 0.927 37 D HN 0.369 nan 8.370 nan 0.000 0.519 38 D N -0.531 119.760 120.400 -0.181 0.000 2.350 38 D HA -0.107 4.571 4.640 0.063 0.000 0.216 38 D C -0.143 175.747 176.300 -0.683 0.000 0.968 38 D CA 0.718 54.415 54.000 -0.504 0.000 0.894 38 D CB 0.038 40.347 40.800 -0.818 0.000 0.909 38 D HN 0.327 nan 8.370 nan 0.000 0.520 39 Y N 0.575 120.878 120.300 0.006 0.000 2.338 39 Y HA 0.354 4.942 4.550 0.063 0.000 0.333 39 Y C 0.176 176.071 175.900 -0.008 0.000 0.968 39 Y CA -0.897 57.207 58.100 0.007 0.000 1.123 39 Y CB 1.363 39.833 38.460 0.017 0.000 1.165 39 Y HN -0.301 nan 8.280 nan 0.000 0.452 40 E N 2.376 122.641 120.200 0.108 0.000 2.166 40 E HA 0.437 4.824 4.350 0.063 0.000 0.275 40 E C -0.941 175.682 176.600 0.038 0.000 0.941 40 E CA -1.078 55.349 56.400 0.044 0.000 0.784 40 E CB 2.693 32.400 29.700 0.012 0.000 1.115 40 E HN 0.293 nan 8.360 nan 0.000 0.399 41 V N 3.654 123.552 119.914 -0.027 0.000 2.585 41 V HA -0.058 4.100 4.120 0.063 0.000 0.296 41 V C 0.850 176.951 176.094 0.013 0.000 1.035 41 V CA 0.444 62.709 62.300 -0.057 0.000 1.084 41 V CB 1.129 32.770 31.823 -0.303 0.000 0.953 41 V HN 0.640 nan 8.190 nan 0.000 0.483 42 V N 5.344 125.306 119.914 0.080 0.000 2.743 42 V HA 0.241 4.399 4.120 0.063 0.000 0.237 42 V C 0.537 176.705 176.094 0.123 0.000 1.113 42 V CA 0.820 63.167 62.300 0.079 0.000 1.141 42 V CB 0.308 32.166 31.823 0.059 0.000 0.873 42 V HN 0.998 nan 8.190 nan 0.000 0.486 43 R N 0.230 120.847 120.500 0.195 0.000 2.604 43 R HA 0.460 4.838 4.340 0.063 0.000 0.270 43 R C -0.791 175.689 176.300 0.301 0.000 1.052 43 R CA -0.717 55.513 56.100 0.217 0.000 0.902 43 R CB 1.604 31.982 30.300 0.129 0.000 1.233 43 R HN -0.048 nan 8.270 nan 0.000 0.455 44 K N 2.048 122.602 120.400 0.257 0.000 2.368 44 K HA 0.136 4.494 4.320 0.063 0.000 0.282 44 K C 0.429 176.980 176.600 -0.082 0.000 1.035 44 K CA 0.099 56.333 56.287 -0.088 0.000 0.973 44 K CB 1.279 33.669 32.500 -0.184 0.000 0.957 44 K HN 0.622 nan 8.250 nan 0.000 0.474 45 V N 0.176 120.003 119.914 -0.145 0.000 3.451 45 V HA 0.443 4.601 4.120 0.063 0.000 0.288 45 V C 0.337 176.380 176.094 -0.084 0.000 1.502 45 V CA 0.332 62.598 62.300 -0.056 0.000 1.026 45 V CB 0.556 32.390 31.823 0.018 0.000 0.840 45 V HN 0.735 nan 8.190 nan 0.000 0.437 46 G N 0.941 109.646 108.800 -0.159 0.000 2.623 46 G HA2 0.714 4.712 3.960 0.063 0.000 0.290 46 G HA3 0.714 4.712 3.960 0.063 0.000 0.290 46 G C -1.510 173.297 174.900 -0.156 0.000 1.437 46 G CA -0.874 44.156 45.100 -0.118 0.000 0.798 46 G HN 0.507 nan 8.290 nan 0.000 0.488 47 R N -0.455 119.989 120.500 -0.093 0.000 2.774 47 R HA 0.888 5.266 4.340 0.063 0.000 0.272 47 R C -0.426 175.844 176.300 -0.051 0.000 1.000 47 R CA -0.663 55.390 56.100 -0.078 0.000 0.906 47 R CB 1.627 31.885 30.300 -0.070 0.000 1.227 47 R HN 1.521 nan 8.270 nan 0.000 0.468 48 G N 0.168 108.939 108.800 -0.049 0.000 2.645 48 G HA2 0.261 4.258 3.960 0.063 0.000 0.292 48 G HA3 0.261 4.258 3.960 0.063 0.000 0.292 48 G C -0.314 174.500 174.900 -0.144 0.000 1.415 48 G CA -0.857 44.196 45.100 -0.077 0.000 0.785 48 G HN 0.414 nan 8.290 nan 0.000 0.483 49 K N -0.971 119.247 120.400 -0.304 0.000 2.209 49 K HA -0.061 4.296 4.320 0.063 0.000 0.204 49 K C 1.046 177.354 176.600 -0.485 0.000 1.048 49 K CA 1.513 57.505 56.287 -0.492 0.000 0.940 49 K CB -0.051 31.944 32.500 -0.842 0.000 0.729 49 K HN 0.485 nan 8.250 nan 0.000 0.451 50 Y N -0.168 120.143 120.300 0.019 0.000 2.444 50 Y HA 0.129 4.717 4.550 0.063 0.000 0.249 50 Y C 0.706 176.637 175.900 0.051 0.000 1.134 50 Y CA -0.490 57.630 58.100 0.034 0.000 1.261 50 Y CB 0.681 39.160 38.460 0.030 0.000 1.143 50 Y HN -0.036 nan 8.280 nan 0.000 0.523 51 S N -1.419 114.368 115.700 0.144 0.000 2.636 51 S HA 0.499 5.007 4.470 0.063 0.000 0.266 51 S C -1.339 173.307 174.600 0.076 0.000 1.147 51 S CA -1.191 57.090 58.200 0.136 0.000 0.815 51 S CB 2.268 65.567 63.200 0.165 0.000 1.119 51 S HN 0.074 nan 8.310 nan 0.000 0.470 52 E N 0.195 120.454 120.200 0.098 0.000 2.212 52 E HA 0.667 5.055 4.350 0.063 0.000 0.268 52 E C -1.335 175.216 176.600 -0.082 0.000 0.902 52 E CA -1.047 55.335 56.400 -0.031 0.000 0.779 52 E CB 2.302 32.000 29.700 -0.003 0.000 1.172 52 E HN 0.478 nan 8.360 nan 0.000 0.409 53 V N 3.236 122.959 119.914 -0.319 0.000 2.555 53 V HA 0.494 4.652 4.120 0.063 0.000 0.302 53 V C -0.932 174.913 176.094 -0.414 0.000 1.038 53 V CA -0.687 61.512 62.300 -0.167 0.000 0.887 53 V CB 0.680 32.474 31.823 -0.048 0.000 0.991 53 V HN 0.505 nan 8.190 nan 0.000 0.434 54 F N 1.047 121.061 119.950 0.108 0.000 2.565 54 F HA 0.479 5.044 4.527 0.063 0.000 0.313 54 F C 0.280 176.159 175.800 0.132 0.000 1.091 54 F CA -0.830 57.233 58.000 0.105 0.000 0.915 54 F CB 1.666 40.720 39.000 0.091 0.000 1.208 54 F HN 0.456 nan 8.300 nan 0.000 0.453 55 E N 0.960 121.341 120.200 0.302 0.000 2.360 55 E HA 0.520 4.908 4.350 0.063 0.000 0.269 55 E C -0.099 176.630 176.600 0.216 0.000 1.022 55 E CA -0.032 56.523 56.400 0.258 0.000 0.887 55 E CB 0.896 30.717 29.700 0.202 0.000 0.990 55 E HN 0.870 nan 8.360 nan 0.000 0.426 56 G N 3.194 112.098 108.800 0.174 0.000 3.022 56 G HA2 0.563 4.561 3.960 0.063 0.000 0.284 56 G HA3 0.563 4.561 3.960 0.063 0.000 0.284 56 G C -1.458 173.499 174.900 0.094 0.000 1.375 56 G CA -0.757 44.424 45.100 0.135 0.000 0.902 56 G HN 0.603 nan 8.290 nan 0.000 0.538 57 I N -0.123 120.506 120.570 0.099 0.000 2.608 57 I HA 0.471 4.679 4.170 0.063 0.000 0.295 57 I C -1.148 175.039 176.117 0.116 0.000 1.049 57 I CA -1.125 60.220 61.300 0.076 0.000 1.063 57 I CB 2.296 40.312 38.000 0.026 0.000 1.248 57 I HN 0.397 nan 8.210 nan 0.000 0.424 58 N N 6.091 124.853 118.700 0.104 0.000 2.439 58 N HA 0.101 4.879 4.740 0.063 0.000 0.243 58 N C 0.686 176.161 175.510 -0.057 0.000 1.088 58 N CA 0.054 53.112 53.050 0.013 0.000 0.940 58 N CB 1.386 39.913 38.487 0.067 0.000 1.180 58 N HN 0.606 nan 8.380 nan 0.000 0.505 59 V N 3.757 123.606 119.914 -0.109 0.000 2.453 59 V HA -0.281 3.877 4.120 0.063 0.000 0.252 59 V C 1.769 177.816 176.094 -0.079 0.000 1.068 59 V CA 1.587 63.836 62.300 -0.086 0.000 1.070 59 V CB -0.389 31.368 31.823 -0.110 0.000 0.664 59 V HN 0.658 nan 8.190 nan 0.000 0.461 60 N N 1.407 120.042 118.700 -0.108 0.000 2.080 60 N HA -0.106 4.672 4.740 0.063 0.000 0.189 60 N C 1.422 176.906 175.510 -0.043 0.000 1.036 60 N CA 1.812 54.816 53.050 -0.076 0.000 0.846 60 N CB -0.490 37.942 38.487 -0.093 0.000 1.015 60 N HN 0.766 nan 8.380 nan 0.000 0.423 61 N N -0.170 118.511 118.700 -0.031 0.000 2.203 61 N HA 0.055 4.833 4.740 0.063 0.000 0.207 61 N C -0.441 175.068 175.510 -0.001 0.000 1.130 61 N CA -0.110 52.935 53.050 -0.008 0.000 0.861 61 N CB -0.413 38.078 38.487 0.007 0.000 1.005 61 N HN 0.010 nan 8.380 nan 0.000 0.507 62 N N -0.346 118.350 118.700 -0.007 0.000 2.741 62 N HA -0.212 4.565 4.740 0.063 0.000 0.251 62 N C -0.973 174.539 175.510 0.004 0.000 1.112 62 N CA 0.848 53.895 53.050 -0.004 0.000 0.750 62 N CB -1.089 37.394 38.487 -0.007 0.000 1.119 62 N HN 0.591 nan 8.380 nan 0.000 0.561 63 E N 1.255 121.467 120.200 0.021 0.000 2.313 63 E HA 0.218 4.606 4.350 0.063 0.000 0.276 63 E C -0.010 176.610 176.600 0.032 0.000 1.031 63 E CA -0.284 56.136 56.400 0.033 0.000 0.857 63 E CB 0.799 30.535 29.700 0.061 0.000 1.040 63 E HN 0.055 nan 8.360 nan 0.000 0.408 64 K N 2.040 122.432 120.400 -0.014 0.000 2.319 64 K HA 0.253 4.611 4.320 0.063 0.000 0.265 64 K C -0.318 176.334 176.600 0.087 0.000 1.000 64 K CA -0.361 55.889 56.287 -0.061 0.000 0.943 64 K CB 0.262 32.534 32.500 -0.379 0.000 0.950 64 K HN 0.648 nan 8.250 nan 0.000 0.485 65 C N -0.590 118.796 119.300 0.142 0.000 3.340 65 C HA 0.643 5.140 4.460 0.063 0.000 0.333 65 C C -0.979 174.190 174.990 0.298 0.000 1.464 65 C CA -1.229 57.934 59.018 0.241 0.000 1.337 65 C CB 0.572 28.430 27.740 0.197 0.000 1.740 65 C HN 0.580 nan 8.230 nan 0.000 0.450 66 I N 1.652 122.408 120.570 0.310 0.000 2.404 66 I HA 0.532 4.739 4.170 0.063 0.000 0.293 66 I C -0.465 175.827 176.117 0.292 0.000 0.992 66 I CA -0.683 60.811 61.300 0.324 0.000 1.149 66 I CB 1.527 39.716 38.000 0.315 0.000 1.315 66 I HN 0.657 nan 8.210 nan 0.000 0.446 67 I N 6.071 126.816 120.570 0.292 0.000 2.418 67 I HA 0.312 4.520 4.170 0.063 0.000 0.287 67 I C -0.057 176.267 176.117 0.346 0.000 1.008 67 I CA -0.710 60.737 61.300 0.246 0.000 1.104 67 I CB 1.533 39.642 38.000 0.182 0.000 1.264 67 I HN 0.314 nan 8.210 nan 0.000 0.438 68 K N 7.389 127.973 120.400 0.307 0.000 2.316 68 K HA 0.555 4.912 4.320 0.063 0.000 0.267 68 K C -0.724 176.035 176.600 0.263 0.000 1.025 68 K CA -0.469 56.003 56.287 0.309 0.000 0.896 68 K CB 1.606 34.316 32.500 0.349 0.000 1.124 68 K HN 0.517 nan 8.250 nan 0.000 0.451 69 I N 5.400 126.156 120.570 0.311 0.000 2.312 69 I HA 0.150 4.358 4.170 0.063 0.000 0.291 69 I C 0.053 176.295 176.117 0.208 0.000 1.031 69 I CA -0.604 60.844 61.300 0.246 0.000 1.293 69 I CB 0.476 38.648 38.000 0.285 0.000 1.403 69 I HN 0.347 nan 8.210 nan 0.000 0.484 70 L N 7.013 128.340 121.223 0.174 0.000 2.326 70 L HA 0.348 4.726 4.340 0.063 0.000 0.278 70 L C 0.479 177.438 176.870 0.147 0.000 1.092 70 L CA -0.707 54.233 54.840 0.166 0.000 0.810 70 L CB 0.526 42.680 42.059 0.159 0.000 1.153 70 L HN 0.547 nan 8.230 nan 0.000 0.439 71 K N 2.585 123.077 120.400 0.153 0.000 2.187 71 K HA 0.212 4.570 4.320 0.063 0.000 0.247 71 K C -2.227 174.448 176.600 0.125 0.000 1.019 71 K CA -1.438 54.927 56.287 0.130 0.000 0.893 71 K CB -0.105 32.471 32.500 0.126 0.000 1.025 71 K HN 0.311 nan 8.250 nan 0.000 0.500 72 P HA -0.085 nan 4.420 nan 0.000 0.260 72 P C -1.183 176.177 177.300 0.100 0.000 1.172 72 P CA 0.210 63.363 63.100 0.088 0.000 0.760 72 P CB 0.496 32.238 31.700 0.070 0.000 0.773 73 V N 4.103 124.072 119.914 0.091 0.000 2.888 73 V HA 0.383 4.541 4.120 0.063 0.000 0.309 73 V C -0.724 175.414 176.094 0.074 0.000 1.114 73 V CA -1.043 61.305 62.300 0.081 0.000 0.940 73 V CB 2.299 34.169 31.823 0.077 0.000 1.021 73 V HN 0.202 nan 8.190 nan 0.000 0.426 74 K N 3.629 124.067 120.400 0.063 0.000 2.355 74 K HA 0.283 4.641 4.320 0.063 0.000 0.270 74 K C 1.121 177.769 176.600 0.081 0.000 1.003 74 K CA 0.067 56.395 56.287 0.067 0.000 0.957 74 K CB 0.627 33.163 32.500 0.060 0.000 0.939 74 K HN 0.666 nan 8.250 nan 0.000 0.482 75 K N 1.885 122.338 120.400 0.089 0.000 2.074 75 K HA -0.247 4.111 4.320 0.063 0.000 0.209 75 K C 1.733 178.401 176.600 0.113 0.000 1.048 75 K CA 1.853 58.203 56.287 0.105 0.000 0.926 75 K CB 0.067 32.625 32.500 0.096 0.000 0.713 75 K HN 0.446 nan 8.250 nan 0.000 0.444 76 K N 1.297 121.767 120.400 0.117 0.000 2.057 76 K HA -0.222 4.136 4.320 0.063 0.000 0.207 76 K C 2.092 178.805 176.600 0.189 0.000 1.049 76 K CA 1.745 58.138 56.287 0.177 0.000 0.931 76 K CB -0.042 32.554 32.500 0.160 0.000 0.714 76 K HN -0.121 nan 8.250 nan 0.000 0.440 77 K N 1.156 121.619 120.400 0.105 0.000 2.026 77 K HA -0.098 4.260 4.320 0.063 0.000 0.208 77 K C 1.930 178.539 176.600 0.016 0.000 1.048 77 K CA 1.537 57.846 56.287 0.037 0.000 0.929 77 K CB -0.281 32.217 32.500 -0.003 0.000 0.713 77 K HN 0.303 nan 8.250 nan 0.000 0.439 78 I N 0.350 120.949 120.570 0.048 0.000 2.439 78 I HA -0.229 3.979 4.170 0.063 0.000 0.251 78 I C 1.462 177.599 176.117 0.032 0.000 1.139 78 I CA 1.230 62.555 61.300 0.043 0.000 1.438 78 I CB 0.008 38.058 38.000 0.083 0.000 1.085 78 I HN 0.223 nan 8.210 nan 0.000 0.427 79 K N 0.246 120.690 120.400 0.073 0.000 2.147 79 K HA -0.224 4.133 4.320 0.063 0.000 0.205 79 K C 2.208 178.858 176.600 0.083 0.000 1.049 79 K CA 1.138 57.482 56.287 0.094 0.000 0.936 79 K CB -0.210 32.397 32.500 0.178 0.000 0.722 79 K HN 0.302 nan 8.250 nan 0.000 0.446 80 R N 1.585 122.059 120.500 -0.042 0.000 2.075 80 R HA -0.172 4.205 4.340 0.063 0.000 0.232 80 R C 2.178 178.368 176.300 -0.183 0.000 1.126 80 R CA 1.679 57.521 56.100 -0.431 0.000 0.963 80 R CB 0.010 29.829 30.300 -0.800 0.000 0.858 80 R HN 0.226 nan 8.270 nan 0.000 0.435 81 E N 0.317 120.457 120.200 -0.099 0.000 2.072 81 E HA -0.184 4.204 4.350 0.063 0.000 0.191 81 E C 1.961 178.551 176.600 -0.017 0.000 0.985 81 E CA 1.390 57.770 56.400 -0.034 0.000 0.801 81 E CB -0.069 29.638 29.700 0.012 0.000 0.750 81 E HN 0.411 nan 8.360 nan 0.000 0.452 82 I N 0.754 121.311 120.570 -0.023 0.000 2.226 82 I HA -0.249 3.959 4.170 0.063 0.000 0.245 82 I C 2.558 178.646 176.117 -0.048 0.000 1.100 82 I CA 1.145 62.417 61.300 -0.047 0.000 1.374 82 I CB -0.184 37.763 38.000 -0.088 0.000 1.057 82 I HN 0.044 nan 8.210 nan 0.000 0.413 83 K N 1.524 121.920 120.400 -0.007 0.000 2.097 83 K HA -0.099 4.258 4.320 0.063 0.000 0.205 83 K C 1.876 178.468 176.600 -0.013 0.000 1.050 83 K CA 1.533 57.838 56.287 0.030 0.000 0.938 83 K CB -0.250 32.352 32.500 0.170 0.000 0.718 83 K HN 0.238 nan 8.250 nan 0.000 0.442 84 I N 0.242 120.768 120.570 -0.073 0.000 2.252 84 I HA -0.248 3.960 4.170 0.063 0.000 0.245 84 I C 1.975 177.927 176.117 -0.274 0.000 1.102 84 I CA 0.895 62.051 61.300 -0.239 0.000 1.385 84 I CB -0.145 37.665 38.000 -0.317 0.000 1.064 84 I HN 0.124 nan 8.210 nan 0.000 0.414 85 L N 0.030 121.125 121.223 -0.213 0.000 2.042 85 L HA -0.285 4.093 4.340 0.063 0.000 0.210 85 L C 2.649 179.422 176.870 -0.163 0.000 1.076 85 L CA 1.602 56.304 54.840 -0.230 0.000 0.749 85 L CB -0.605 41.418 42.059 -0.060 0.000 0.893 85 L HN 0.321 nan 8.230 nan 0.000 0.432 86 Q N -0.470 119.266 119.800 -0.108 0.000 2.084 86 Q HA -0.183 4.195 4.340 0.063 0.000 0.202 86 Q C 2.009 177.982 176.000 -0.045 0.000 0.978 86 Q CA 1.386 57.147 55.803 -0.070 0.000 0.844 86 Q CB -0.162 28.541 28.738 -0.058 0.000 0.898 86 Q HN 0.483 nan 8.270 nan 0.000 0.426 87 N N 0.459 119.122 118.700 -0.062 0.000 2.223 87 N HA -0.102 4.675 4.740 0.063 0.000 0.185 87 N C 1.402 176.939 175.510 0.044 0.000 1.016 87 N CA 1.041 54.096 53.050 0.008 0.000 0.863 87 N CB 0.032 38.450 38.487 -0.114 0.000 0.983 87 N HN 0.236 nan 8.380 nan 0.000 0.429 88 L N -0.666 120.517 121.223 -0.066 0.000 2.616 88 L HA 0.214 4.592 4.340 0.063 0.000 0.229 88 L C 0.494 177.372 176.870 0.014 0.000 1.110 88 L CA -0.413 54.433 54.840 0.010 0.000 0.884 88 L CB 0.304 42.196 42.059 -0.279 0.000 1.115 88 L HN 0.033 nan 8.230 nan 0.000 0.481 89 C N 1.555 120.829 119.300 -0.042 0.000 2.538 89 C HA 0.287 4.785 4.460 0.063 0.000 0.408 89 C C 1.849 176.820 174.990 -0.032 0.000 1.421 89 C CA 1.102 60.093 59.018 -0.044 0.000 1.642 89 C CB -0.857 26.863 27.740 -0.033 0.000 2.553 89 C HN 0.883 nan 8.230 nan 0.000 0.604 90 G N 4.223 112.982 108.800 -0.068 0.000 2.195 90 G HA2 -0.101 3.897 3.960 0.063 0.000 0.246 90 G HA3 -0.101 3.897 3.960 0.063 0.000 0.246 90 G C 0.442 175.207 174.900 -0.224 0.000 0.984 90 G CA 0.264 45.306 45.100 -0.096 0.000 0.633 90 G HN 1.412 nan 8.290 nan 0.000 0.525 91 G N 0.272 108.853 108.800 -0.366 0.000 2.572 91 G HA2 0.567 4.565 3.960 0.063 0.000 0.261 91 G HA3 0.567 4.565 3.960 0.063 0.000 0.261 91 G C -2.097 172.436 174.900 -0.612 0.000 1.197 91 G CA -0.838 43.672 45.100 -0.983 0.000 0.870 91 G HN 0.148 nan 8.290 nan 0.000 0.548 92 P HA 0.022 nan 4.420 nan 0.000 0.258 92 P C -0.045 177.141 177.300 -0.190 0.000 1.187 92 P CA 0.135 63.050 63.100 -0.308 0.000 0.767 92 P CB 0.242 31.784 31.700 -0.263 0.000 0.770 93 N N 0.930 119.559 118.700 -0.119 0.000 2.693 93 N HA -0.156 4.622 4.740 0.063 0.000 0.249 93 N C -0.326 175.185 175.510 0.002 0.000 1.119 93 N CA 0.956 53.973 53.050 -0.055 0.000 0.717 93 N CB -1.112 37.336 38.487 -0.066 0.000 1.071 93 N HN 0.361 nan 8.380 nan 0.000 0.555 94 I N 0.399 120.966 120.570 -0.006 0.000 2.385 94 I HA 0.221 4.429 4.170 0.063 0.000 0.294 94 I C 1.299 177.459 176.117 0.071 0.000 0.988 94 I CA -0.837 60.509 61.300 0.077 0.000 1.265 94 I CB 1.313 39.290 38.000 -0.038 0.000 1.388 94 I HN -0.176 nan 8.210 nan 0.000 0.480 95 V N 7.001 127.010 119.914 0.159 0.000 2.788 95 V HA -0.050 4.108 4.120 0.063 0.000 0.307 95 V C 0.356 176.531 176.094 0.135 0.000 1.069 95 V CA 0.136 62.509 62.300 0.122 0.000 1.173 95 V CB 0.498 32.369 31.823 0.081 0.000 0.925 95 V HN 0.628 nan 8.190 nan 0.000 0.492 96 K N 5.531 126.028 120.400 0.163 0.000 2.262 96 K HA 0.422 4.780 4.320 0.063 0.000 0.282 96 K C -0.613 176.124 176.600 0.227 0.000 1.066 96 K CA -0.307 56.063 56.287 0.138 0.000 0.901 96 K CB 1.111 33.662 32.500 0.085 0.000 1.089 96 K HN 0.603 nan 8.250 nan 0.000 0.476 97 L N 5.196 126.501 121.223 0.136 0.000 2.433 97 L HA 0.128 4.506 4.340 0.063 0.000 0.275 97 L C 0.104 176.897 176.870 -0.128 0.000 1.128 97 L CA 0.656 55.435 54.840 -0.102 0.000 0.875 97 L CB 0.099 42.069 42.059 -0.148 0.000 1.171 97 L HN 0.782 nan 8.230 nan 0.000 0.463 98 L N 3.034 124.147 121.223 -0.184 0.000 2.298 98 L HA 0.332 4.710 4.340 0.063 0.000 0.209 98 L C 0.194 176.991 176.870 -0.122 0.000 1.084 98 L CA 0.273 55.055 54.840 -0.098 0.000 0.816 98 L CB -0.007 42.026 42.059 -0.043 0.000 0.967 98 L HN 0.647 nan 8.230 nan 0.000 0.460 99 D N -1.378 118.876 120.400 -0.243 0.000 2.653 99 D HA 0.464 5.142 4.640 0.063 0.000 0.258 99 D C -1.483 174.675 176.300 -0.236 0.000 1.252 99 D CA -0.376 53.512 54.000 -0.186 0.000 0.777 99 D CB 2.437 43.149 40.800 -0.146 0.000 1.339 99 D HN -0.179 nan 8.370 nan 0.000 0.422 100 I N 1.521 122.016 120.570 -0.125 0.000 2.478 100 I HA 0.522 4.730 4.170 0.063 0.000 0.287 100 I C -0.083 176.131 176.117 0.161 0.000 1.042 100 I CA -0.920 60.336 61.300 -0.073 0.000 1.067 100 I CB 1.832 39.701 38.000 -0.218 0.000 1.233 100 I HN 0.222 nan 8.210 nan 0.000 0.431 101 V N 3.586 123.672 119.914 0.288 0.000 3.182 101 V HA 0.817 4.975 4.120 0.063 0.000 0.308 101 V C -1.135 175.143 176.094 0.307 0.000 1.240 101 V CA -0.728 61.797 62.300 0.375 0.000 1.063 101 V CB 2.400 34.352 31.823 0.216 0.000 1.076 101 V HN 0.953 nan 8.190 nan 0.000 0.446 102 R N 0.404 120.938 120.500 0.057 0.000 2.692 102 R HA 0.480 4.858 4.340 0.063 0.000 0.269 102 R C -1.677 174.552 176.300 -0.117 0.000 1.030 102 R CA -0.399 55.624 56.100 -0.129 0.000 0.882 102 R CB 1.717 31.696 30.300 -0.534 0.000 1.250 102 R HN 0.881 nan 8.270 nan 0.000 0.465 103 D N 1.062 121.410 120.400 -0.087 0.000 2.425 103 D HA -0.003 4.674 4.640 0.063 0.000 0.247 103 D C 0.915 177.168 176.300 -0.077 0.000 1.147 103 D CA 0.185 54.155 54.000 -0.050 0.000 0.879 103 D CB 1.463 42.255 40.800 -0.013 0.000 1.179 103 D HN 0.574 nan 8.370 nan 0.000 0.456 104 Q N 2.021 121.795 119.800 -0.044 0.000 2.079 104 Q HA -0.218 4.160 4.340 0.063 0.000 0.200 104 Q C 1.343 177.328 176.000 -0.025 0.000 0.974 104 Q CA 1.296 57.066 55.803 -0.054 0.000 0.840 104 Q CB -0.064 28.660 28.738 -0.023 0.000 0.898 104 Q HN 0.767 nan 8.270 nan 0.000 0.430 105 H N -0.850 118.185 119.070 -0.059 0.000 2.357 105 H HA -0.051 4.543 4.556 0.063 0.000 0.301 105 H C 1.821 177.120 175.328 -0.049 0.000 1.082 105 H CA 2.049 58.069 56.048 -0.046 0.000 1.342 105 H CB 0.143 29.886 29.762 -0.032 0.000 1.389 105 H HN 0.294 nan 8.280 nan 0.000 0.511 106 S N -1.346 114.336 115.700 -0.031 0.000 2.512 106 S HA 0.194 4.701 4.470 0.063 0.000 0.216 106 S C 0.749 175.293 174.600 -0.094 0.000 1.006 106 S CA 0.024 58.179 58.200 -0.076 0.000 0.915 106 S CB 0.444 63.660 63.200 0.026 0.000 0.824 106 S HN 0.462 nan 8.310 nan 0.000 0.497 107 K N 0.657 120.983 120.400 -0.123 0.000 3.391 107 K HA -0.113 4.245 4.320 0.063 0.000 0.307 107 K C -0.818 175.697 176.600 -0.142 0.000 1.304 107 K CA 0.958 57.134 56.287 -0.185 0.000 0.904 107 K CB -2.588 29.809 32.500 -0.170 0.000 1.293 107 K HN 0.509 nan 8.250 nan 0.000 0.470 108 T N 3.437 117.949 114.554 -0.070 0.000 2.784 108 T HA 0.149 4.537 4.350 0.063 0.000 0.291 108 T C -2.013 172.681 174.700 -0.012 0.000 0.942 108 T CA -0.624 61.468 62.100 -0.013 0.000 1.161 108 T CB 0.720 69.602 68.868 0.024 0.000 0.885 108 T HN 0.071 nan 8.240 nan 0.000 0.534 109 P HA 0.402 nan 4.420 nan 0.000 0.282 109 P C -0.898 176.500 177.300 0.162 0.000 1.249 109 P CA -0.657 62.538 63.100 0.158 0.000 0.806 109 P CB 0.974 32.877 31.700 0.338 0.000 0.984 110 S N 1.429 117.228 115.700 0.165 0.000 2.513 110 S HA 0.550 5.058 4.470 0.063 0.000 0.299 110 S C -0.317 174.315 174.600 0.053 0.000 1.087 110 S CA -0.675 57.593 58.200 0.113 0.000 1.012 110 S CB 0.703 63.948 63.200 0.074 0.000 1.044 110 S HN 0.261 nan 8.310 nan 0.000 0.485 111 L N 3.526 124.755 121.223 0.010 0.000 2.295 111 L HA 0.567 4.944 4.340 0.063 0.000 0.285 111 L C -0.842 175.806 176.870 -0.369 0.000 1.035 111 L CA -0.772 53.947 54.840 -0.201 0.000 0.806 111 L CB 0.867 42.844 42.059 -0.136 0.000 1.214 111 L HN 0.411 nan 8.230 nan 0.000 0.426 112 I N 3.357 123.567 120.570 -0.599 0.000 2.362 112 I HA 0.437 4.644 4.170 0.063 0.000 0.289 112 I C -0.358 175.398 176.117 -0.601 0.000 0.994 112 I CA -0.247 60.747 61.300 -0.510 0.000 1.158 112 I CB 1.078 38.668 38.000 -0.684 0.000 1.315 112 I HN 0.345 nan 8.210 nan 0.000 0.451 113 F N 2.590 122.533 119.950 -0.012 0.000 2.579 113 F HA 0.411 4.976 4.527 0.063 0.000 0.324 113 F C 0.885 176.725 175.800 0.067 0.000 1.058 113 F CA -1.064 56.953 58.000 0.028 0.000 0.944 113 F CB 1.086 40.117 39.000 0.052 0.000 1.245 113 F HN 0.399 nan 8.300 nan 0.000 0.477 114 E N 0.634 121.004 120.200 0.282 0.000 2.437 114 E HA -0.044 4.344 4.350 0.063 0.000 0.263 114 E C -1.367 175.379 176.600 0.242 0.000 1.030 114 E CA 0.011 56.541 56.400 0.218 0.000 0.934 114 E CB 0.476 30.272 29.700 0.159 0.000 0.943 114 E HN 0.514 nan 8.360 nan 0.000 0.444 115 Y N 3.551 123.922 120.300 0.119 0.000 2.301 115 Y HA 0.408 4.997 4.550 0.064 0.000 0.325 115 Y C -1.004 174.945 175.900 0.081 0.000 1.203 115 Y CA -0.524 57.638 58.100 0.102 0.000 1.255 115 Y CB 0.857 39.374 38.460 0.095 0.000 1.232 115 Y HN 0.209 nan 8.280 nan 0.000 0.501 116 V N 5.781 125.278 119.914 -0.695 0.000 2.483 116 V HA 0.152 4.310 4.120 0.063 0.000 0.297 116 V C -0.565 174.984 176.094 -0.909 0.000 1.027 116 V CA -1.241 60.731 62.300 -0.547 0.000 0.855 116 V CB 1.539 33.205 31.823 -0.261 0.000 0.995 116 V HN 0.780 nan 8.190 nan 0.000 0.424 117 N N 4.089 122.529 118.700 -0.434 0.000 2.819 117 N HA 0.025 4.802 4.740 0.063 0.000 0.284 117 N C -0.087 175.374 175.510 -0.083 0.000 1.196 117 N CA 0.238 53.208 53.050 -0.134 0.000 1.114 117 N CB -0.377 38.203 38.487 0.155 0.000 1.437 117 N HN 0.800 nan 8.380 nan 0.000 0.518 118 N N 0.602 119.219 118.700 -0.139 0.000 2.513 118 N HA 0.255 5.033 4.740 0.063 0.000 0.274 118 N C -1.079 174.411 175.510 -0.034 0.000 1.189 118 N CA 0.051 53.051 53.050 -0.083 0.000 0.975 118 N CB 0.707 39.127 38.487 -0.111 0.000 1.157 118 N HN 0.128 nan 8.380 nan 0.000 0.465 119 T N 1.557 116.091 114.554 -0.035 0.000 2.809 119 T HA 0.150 4.538 4.350 0.063 0.000 0.284 119 T C -0.929 173.726 174.700 -0.075 0.000 0.992 119 T CA -0.485 61.595 62.100 -0.034 0.000 0.957 119 T CB 0.686 69.548 68.868 -0.010 0.000 0.942 119 T HN 0.563 nan 8.240 nan 0.000 0.439 120 D N 1.571 121.919 120.400 -0.086 0.000 2.525 120 D HA -0.034 4.644 4.640 0.063 0.000 0.235 120 D C 1.262 177.428 176.300 -0.223 0.000 1.137 120 D CA -0.075 53.854 54.000 -0.118 0.000 0.868 120 D CB 0.353 41.071 40.800 -0.138 0.000 1.180 120 D HN 0.505 nan 8.370 nan 0.000 0.465 121 F N 2.635 122.287 119.950 -0.497 0.000 2.250 121 F HA -0.039 4.527 4.527 0.065 0.000 0.301 121 F C 1.573 176.981 175.800 -0.653 0.000 1.077 121 F CA 0.863 58.301 58.000 -0.937 0.000 1.348 121 F CB -0.520 37.560 39.000 -1.532 0.000 1.040 121 F HN 0.278 nan 8.300 nan 0.000 0.509 122 K N 0.594 120.292 120.400 -1.170 0.000 2.283 122 K HA 0.003 4.361 4.320 0.063 0.000 0.202 122 K C 1.911 178.261 176.600 -0.417 0.000 1.048 122 K CA 1.141 56.893 56.287 -0.891 0.000 0.948 122 K CB -0.121 31.918 32.500 -0.769 0.000 0.742 122 K HN 0.318 nan 8.250 nan 0.000 0.458 123 V N 0.418 120.147 119.914 -0.308 0.000 2.672 123 V HA -0.087 4.071 4.120 0.063 0.000 0.242 123 V C 1.807 177.841 176.094 -0.100 0.000 1.059 123 V CA 0.673 62.877 62.300 -0.160 0.000 1.081 123 V CB -0.026 31.725 31.823 -0.119 0.000 0.752 123 V HN 0.177 nan 8.190 nan 0.000 0.472 124 L N -0.680 120.475 121.223 -0.114 0.000 2.044 124 L HA -0.057 4.320 4.340 0.063 0.000 0.205 124 L C 2.435 179.357 176.870 0.088 0.000 1.075 124 L CA 2.130 56.948 54.840 -0.038 0.000 0.747 124 L CB -0.762 41.267 42.059 -0.051 0.000 0.903 124 L HN 0.281 nan 8.230 nan 0.000 0.435 125 Y N 0.304 120.560 120.300 -0.072 0.000 2.224 125 Y HA -0.064 4.525 4.550 0.066 0.000 0.289 125 Y C -0.227 175.663 175.900 -0.016 0.000 1.146 125 Y CA 0.391 58.472 58.100 -0.032 0.000 1.182 125 Y CB -2.637 35.847 38.460 0.040 0.000 0.983 125 Y HN 0.316 nan 8.280 nan 0.000 0.524 126 P HA -0.104 nan 4.420 nan 0.000 0.223 126 P C 1.404 178.759 177.300 0.092 0.000 1.144 126 P CA 2.157 65.313 63.100 0.093 0.000 0.783 126 P CB -0.280 31.444 31.700 0.039 0.000 0.771 127 T N -4.762 109.840 114.554 0.081 0.000 3.086 127 T HA 0.155 4.543 4.350 0.063 0.000 0.250 127 T C 0.609 175.380 174.700 0.118 0.000 1.074 127 T CA -0.120 62.036 62.100 0.094 0.000 0.988 127 T CB -0.672 68.256 68.868 0.100 0.000 0.988 127 T HN -0.065 nan 8.240 nan 0.000 0.530 128 L N 3.662 124.941 121.223 0.093 0.000 2.410 128 L HA 0.315 4.693 4.340 0.063 0.000 0.273 128 L C 1.267 178.216 176.870 0.132 0.000 1.152 128 L CA -0.637 54.267 54.840 0.108 0.000 0.855 128 L CB 0.651 42.739 42.059 0.049 0.000 1.129 128 L HN 0.357 nan 8.230 nan 0.000 0.463 129 T N -2.361 112.286 114.554 0.154 0.000 2.788 129 T HA 0.005 4.392 4.350 0.063 0.000 0.280 129 T C 0.949 175.702 174.700 0.089 0.000 0.984 129 T CA -0.631 61.554 62.100 0.143 0.000 0.972 129 T CB 1.270 70.229 68.868 0.151 0.000 1.039 129 T HN 0.682 nan 8.240 nan 0.000 0.530 130 D N -0.463 119.980 120.400 0.072 0.000 2.106 130 D HA -0.237 4.441 4.640 0.063 0.000 0.191 130 D C 1.598 177.923 176.300 0.041 0.000 0.997 130 D CA 1.698 55.714 54.000 0.026 0.000 0.834 130 D CB -0.405 40.415 40.800 0.033 0.000 0.956 130 D HN 0.687 nan 8.370 nan 0.000 0.448 131 Y N 1.627 121.909 120.300 -0.030 0.000 2.181 131 Y HA -0.178 4.410 4.550 0.063 0.000 0.288 131 Y C 1.999 177.885 175.900 -0.023 0.000 1.146 131 Y CA 2.098 60.162 58.100 -0.060 0.000 1.164 131 Y CB -0.417 38.001 38.460 -0.070 0.000 0.982 131 Y HN -0.062 nan 8.280 nan 0.000 0.515 132 D N 0.299 120.700 120.400 0.001 0.000 2.133 132 D HA -0.235 4.443 4.640 0.063 0.000 0.195 132 D C 2.290 178.590 176.300 -0.000 0.000 0.997 132 D CA 2.018 56.008 54.000 -0.017 0.000 0.840 132 D CB -0.392 40.528 40.800 0.200 0.000 0.947 132 D HN 0.465 nan 8.370 nan 0.000 0.452 133 I N 0.734 121.319 120.570 0.024 0.000 2.315 133 I HA -0.227 3.981 4.170 0.063 0.000 0.248 133 I C 2.471 178.640 176.117 0.087 0.000 1.117 133 I CA 0.906 62.254 61.300 0.081 0.000 1.404 133 I CB -0.123 37.914 38.000 0.060 0.000 1.071 133 I HN -0.063 nan 8.210 nan 0.000 0.419 134 R N -0.119 120.309 120.500 -0.119 0.000 2.081 134 R HA -0.229 4.149 4.340 0.063 0.000 0.235 134 R C 2.396 178.627 176.300 -0.115 0.000 1.131 134 R CA 1.863 57.803 56.100 -0.268 0.000 0.960 134 R CB -0.783 29.073 30.300 -0.740 0.000 0.856 134 R HN 0.349 nan 8.270 nan 0.000 0.436 135 Y N 0.608 120.604 120.300 -0.505 0.000 2.114 135 Y HA -0.279 4.311 4.550 0.066 0.000 0.284 135 Y C 1.877 177.628 175.900 -0.250 0.000 1.143 135 Y CA 1.476 59.286 58.100 -0.483 0.000 1.135 135 Y CB -0.383 37.639 38.460 -0.731 0.000 0.980 135 Y HN -0.046 nan 8.280 nan 0.000 0.499 136 Y N -0.271 119.973 120.300 -0.094 0.000 2.314 136 Y HA -0.181 4.407 4.550 0.063 0.000 0.293 136 Y C 2.442 178.250 175.900 -0.154 0.000 1.129 136 Y CA 0.824 58.824 58.100 -0.167 0.000 1.201 136 Y CB -0.426 38.018 38.460 -0.027 0.000 0.999 136 Y HN 0.171 nan 8.280 nan 0.000 0.541 137 I N -1.401 119.233 120.570 0.107 0.000 2.315 137 I HA -0.318 3.890 4.170 0.063 0.000 0.248 137 I C 2.109 178.157 176.117 -0.116 0.000 1.117 137 I CA 1.374 62.720 61.300 0.077 0.000 1.404 137 I CB -1.198 36.951 38.000 0.249 0.000 1.071 137 I HN 0.229 nan 8.210 nan 0.000 0.419 138 Y N 2.467 122.549 120.300 -0.364 0.000 2.165 138 Y HA -0.248 4.324 4.550 0.036 0.000 0.286 138 Y C 2.574 178.194 175.900 -0.466 0.000 1.155 138 Y CA 1.735 59.430 58.100 -0.674 0.000 1.164 138 Y CB 0.002 38.068 38.460 -0.658 0.000 0.978 138 Y HN 0.159 nan 8.280 nan 0.000 0.513 139 E N -0.307 119.681 120.200 -0.354 0.000 2.106 139 E HA -0.185 4.203 4.350 0.063 0.000 0.192 139 E C 2.175 178.625 176.600 -0.251 0.000 0.984 139 E CA 1.115 57.320 56.400 -0.325 0.000 0.806 139 E CB -0.626 28.898 29.700 -0.293 0.000 0.750 139 E HN 0.463 nan 8.360 nan 0.000 0.458 140 L N 0.704 121.809 121.223 -0.197 0.000 2.141 140 L HA -0.064 4.314 4.340 0.063 0.000 0.209 140 L C 2.117 178.858 176.870 -0.215 0.000 1.094 140 L CA 1.205 55.944 54.840 -0.169 0.000 0.763 140 L CB -0.456 41.529 42.059 -0.124 0.000 0.908 140 L HN 0.031 nan 8.230 nan 0.000 0.437 141 L N -0.748 120.299 121.223 -0.293 0.000 2.141 141 L HA -0.193 4.185 4.340 0.063 0.000 0.209 141 L C 2.511 179.185 176.870 -0.327 0.000 1.094 141 L CA 1.154 55.807 54.840 -0.312 0.000 0.763 141 L CB -0.478 41.327 42.059 -0.424 0.000 0.908 141 L HN 0.239 nan 8.230 nan 0.000 0.437 142 K N -0.038 120.128 120.400 -0.391 0.000 2.057 142 K HA -0.163 4.195 4.320 0.063 0.000 0.207 142 K C 2.240 178.744 176.600 -0.161 0.000 1.049 142 K CA 1.411 57.516 56.287 -0.304 0.000 0.931 142 K CB -0.266 32.047 32.500 -0.312 0.000 0.714 142 K HN 0.300 nan 8.250 nan 0.000 0.440 143 A N 1.178 123.917 122.820 -0.135 0.000 1.930 143 A HA -0.113 4.245 4.320 0.063 0.000 0.217 143 A C 2.092 179.657 177.584 -0.031 0.000 1.175 143 A CA 1.212 53.232 52.037 -0.028 0.000 0.627 143 A CB -0.509 18.488 19.000 -0.005 0.000 0.815 143 A HN 0.142 nan 8.150 nan 0.000 0.443 144 L N -0.893 120.228 121.223 -0.171 0.000 2.044 144 L HA -0.138 4.240 4.340 0.063 0.000 0.205 144 L C 2.395 178.968 176.870 -0.494 0.000 1.075 144 L CA 1.599 56.210 54.840 -0.382 0.000 0.747 144 L CB -0.560 41.289 42.059 -0.351 0.000 0.903 144 L HN 0.400 nan 8.230 nan 0.000 0.435 145 D N -0.722 119.534 120.400 -0.240 0.000 2.149 145 D HA -0.278 4.400 4.640 0.063 0.000 0.198 145 D C 2.025 178.241 176.300 -0.141 0.000 0.990 145 D CA 1.246 55.174 54.000 -0.121 0.000 0.839 145 D CB -0.010 40.764 40.800 -0.043 0.000 0.948 145 D HN 0.285 nan 8.370 nan 0.000 0.460 146 Y N 0.789 120.963 120.300 -0.209 0.000 2.109 146 Y HA -0.215 4.369 4.550 0.057 0.000 0.285 146 Y C 2.684 178.468 175.900 -0.193 0.000 1.131 146 Y CA 2.080 60.069 58.100 -0.185 0.000 1.121 146 Y CB -0.866 37.514 38.460 -0.134 0.000 0.987 146 Y HN 0.346 nan 8.280 nan 0.000 0.495 147 C N -0.230 118.988 119.300 -0.137 0.000 2.425 147 C HA -0.151 4.347 4.460 0.063 0.000 0.277 147 C C 2.419 177.319 174.990 -0.149 0.000 1.280 147 C CA 1.430 60.363 59.018 -0.142 0.000 1.744 147 C CB -1.892 25.963 27.740 0.192 0.000 1.989 147 C HN 0.653 nan 8.230 nan 0.000 0.491 148 H N 2.191 121.111 119.070 -0.250 0.000 2.353 148 H HA -0.110 4.479 4.556 0.056 0.000 0.300 148 H C 2.655 177.416 175.328 -0.944 0.000 1.090 148 H CA 1.647 57.342 56.048 -0.588 0.000 1.327 148 H CB -0.065 29.366 29.762 -0.552 0.000 1.383 148 H HN 0.742 nan 8.280 nan 0.000 0.508 149 S N 0.627 115.718 115.700 -1.016 0.000 2.474 149 S HA -0.117 4.391 4.470 0.063 0.000 0.235 149 S C 1.589 175.746 174.600 -0.737 0.000 0.997 149 S CA 0.751 58.054 58.200 -1.495 0.000 0.949 149 S CB 0.109 62.681 63.200 -1.047 0.000 0.766 149 S HN 0.339 nan 8.310 nan 0.000 0.517 150 Q N 0.575 120.057 119.800 -0.530 0.000 2.246 150 Q HA 0.325 4.703 4.340 0.063 0.000 0.202 150 Q C 1.234 177.274 176.000 0.066 0.000 0.883 150 Q CA 0.517 56.163 55.803 -0.262 0.000 0.952 150 Q CB 0.135 28.651 28.738 -0.369 0.000 1.078 150 Q HN 0.765 nan 8.270 nan 0.000 0.493 151 G N 1.206 110.046 108.800 0.067 0.000 2.136 151 G HA2 -0.267 3.730 3.960 0.063 0.000 0.242 151 G HA3 -0.267 3.730 3.960 0.063 0.000 0.242 151 G C 0.059 175.213 174.900 0.423 0.000 0.989 151 G CA 0.032 45.357 45.100 0.375 0.000 0.682 151 G HN 0.342 nan 8.290 nan 0.000 0.522 152 I N 0.629 121.383 120.570 0.307 0.000 2.509 152 I HA 0.573 4.781 4.170 0.063 0.000 0.293 152 I C 0.564 176.921 176.117 0.399 0.000 1.020 152 I CA -1.080 60.328 61.300 0.180 0.000 1.088 152 I CB 1.716 39.684 38.000 -0.054 0.000 1.267 152 I HN 0.092 nan 8.210 nan 0.000 0.430 153 M N 4.465 124.228 119.600 0.273 0.000 2.300 153 M HA 0.335 4.853 4.480 0.063 0.000 0.348 153 M C 0.950 177.386 176.300 0.227 0.000 1.151 153 M CA -0.600 54.881 55.300 0.302 0.000 1.046 153 M CB 1.488 34.144 32.600 0.094 0.000 1.647 153 M HN 0.581 nan 8.290 nan 0.000 0.451 154 H N 3.946 123.096 119.070 0.132 0.000 2.333 154 H HA 0.061 4.655 4.556 0.064 0.000 0.302 154 H C 0.418 175.671 175.328 -0.125 0.000 1.075 154 H CA 1.843 57.821 56.048 -0.116 0.000 1.348 154 H CB 0.475 30.005 29.762 -0.387 0.000 1.393 154 H HN 0.781 nan 8.280 nan 0.000 0.509 155 R N 0.096 120.645 120.500 0.082 0.000 3.953 155 R HA -0.183 4.194 4.340 0.063 0.000 0.340 155 R C -0.657 175.651 176.300 0.013 0.000 1.195 155 R CA 1.027 57.140 56.100 0.021 0.000 0.929 155 R CB -1.772 28.519 30.300 -0.015 0.000 1.402 155 R HN 0.343 nan 8.270 nan 0.000 0.540 156 D N -0.082 120.408 120.400 0.151 0.000 3.118 156 D HA 0.134 4.811 4.640 0.063 0.000 0.352 156 D C -0.647 175.659 176.300 0.010 0.000 1.498 156 D CA -0.169 53.866 54.000 0.058 0.000 0.759 156 D CB 0.745 41.511 40.800 -0.056 0.000 1.251 156 D HN -0.017 nan 8.370 nan 0.000 0.504 157 V N 2.531 122.394 119.914 -0.085 0.000 2.521 157 V HA 0.307 4.465 4.120 0.063 0.000 0.286 157 V C 0.456 176.291 176.094 -0.432 0.000 1.034 157 V CA 0.525 62.633 62.300 -0.321 0.000 1.045 157 V CB 0.582 32.255 31.823 -0.249 0.000 0.974 157 V HN 0.325 nan 8.190 nan 0.000 0.480 158 K N 3.843 123.918 120.400 -0.542 0.000 2.642 158 K HA 0.439 4.797 4.320 0.063 0.000 0.290 158 K C -2.980 173.318 176.600 -0.504 0.000 1.006 158 K CA -1.558 54.213 56.287 -0.859 0.000 0.869 158 K CB 1.341 33.159 32.500 -1.136 0.000 1.499 158 K HN 0.081 nan 8.250 nan 0.000 0.403 159 P HA -0.186 nan 4.420 nan 0.000 0.216 159 P C 0.560 177.540 177.300 -0.533 0.000 1.150 159 P CA 1.310 64.040 63.100 -0.618 0.000 0.843 159 P CB -0.163 30.685 31.700 -1.420 0.000 0.787 160 H N -1.835 116.935 119.070 -0.500 0.000 2.489 160 H HA 0.014 4.607 4.556 0.062 0.000 0.293 160 H C 0.597 175.800 175.328 -0.208 0.000 1.066 160 H CA 0.776 56.675 56.048 -0.247 0.000 1.305 160 H CB -0.462 29.201 29.762 -0.164 0.000 1.386 160 H HN 0.197 nan 8.280 nan 0.000 0.551 161 N N 0.634 119.258 118.700 -0.128 0.000 2.234 161 N HA 0.106 4.884 4.740 0.063 0.000 0.227 161 N C -0.680 174.709 175.510 -0.201 0.000 1.151 161 N CA 0.085 53.039 53.050 -0.161 0.000 0.865 161 N CB 1.467 39.846 38.487 -0.180 0.000 1.066 161 N HN -0.021 nan 8.380 nan 0.000 0.515 162 V N 2.205 122.008 119.914 -0.186 0.000 2.325 162 V HA 0.358 4.516 4.120 0.063 0.000 0.280 162 V C -0.122 175.901 176.094 -0.119 0.000 1.016 162 V CA -0.544 61.662 62.300 -0.156 0.000 0.818 162 V CB 1.439 33.172 31.823 -0.150 0.000 1.019 162 V HN 0.076 nan 8.190 nan 0.000 0.434 163 M N 5.915 125.451 119.600 -0.105 0.000 2.180 163 M HA 0.539 5.057 4.480 0.063 0.000 0.358 163 M C -0.534 175.712 176.300 -0.091 0.000 1.233 163 M CA 0.067 55.307 55.300 -0.101 0.000 1.114 163 M CB 1.111 33.645 32.600 -0.110 0.000 1.594 163 M HN 0.392 nan 8.290 nan 0.000 0.467 164 I N 2.110 122.621 120.570 -0.098 0.000 2.466 164 I HA 0.198 4.406 4.170 0.063 0.000 0.289 164 I C -0.315 175.780 176.117 -0.036 0.000 1.026 164 I CA -0.745 60.492 61.300 -0.104 0.000 1.078 164 I CB 2.295 40.127 38.000 -0.280 0.000 1.249 164 I HN 0.494 nan 8.210 nan 0.000 0.429 165 D N 5.373 125.795 120.400 0.036 0.000 2.380 165 D HA 0.075 4.753 4.640 0.063 0.000 0.230 165 D C 0.844 177.263 176.300 0.198 0.000 1.154 165 D CA 0.263 54.316 54.000 0.089 0.000 0.859 165 D CB 0.659 41.505 40.800 0.076 0.000 1.045 165 D HN 0.583 nan 8.370 nan 0.000 0.495 166 H N 3.083 122.199 119.070 0.076 0.000 2.428 166 H HA -0.069 4.524 4.556 0.062 0.000 0.296 166 H C 1.527 176.948 175.328 0.155 0.000 1.062 166 H CA 0.848 56.990 56.048 0.156 0.000 1.350 166 H CB 0.686 30.516 29.762 0.114 0.000 1.403 166 H HN 0.607 nan 8.280 nan 0.000 0.533 167 E N 0.884 121.136 120.200 0.086 0.000 2.077 167 E HA -0.149 4.239 4.350 0.063 0.000 0.193 167 E C 1.814 178.429 176.600 0.025 0.000 0.989 167 E CA 1.005 57.405 56.400 0.001 0.000 0.800 167 E CB 0.015 29.734 29.700 0.031 0.000 0.746 167 E HN 0.508 nan 8.360 nan 0.000 0.452 168 L N 0.037 121.310 121.223 0.084 0.000 2.558 168 L HA 0.191 4.569 4.340 0.063 0.000 0.225 168 L C 0.520 177.471 176.870 0.135 0.000 1.128 168 L CA 0.040 54.933 54.840 0.089 0.000 0.868 168 L CB -0.083 42.033 42.059 0.095 0.000 1.006 168 L HN 0.105 nan 8.230 nan 0.000 0.454 169 R N 0.988 121.620 120.500 0.221 0.000 3.333 169 R HA -0.189 4.189 4.340 0.063 0.000 0.256 169 R C 0.067 176.644 176.300 0.461 0.000 1.010 169 R CA 0.600 56.940 56.100 0.401 0.000 0.680 169 R CB -1.620 28.744 30.300 0.108 0.000 1.102 169 R HN 0.316 nan 8.270 nan 0.000 0.440 170 K N 1.193 121.805 120.400 0.352 0.000 2.270 170 K HA 0.608 4.966 4.320 0.063 0.000 0.255 170 K C -0.997 175.714 176.600 0.185 0.000 0.936 170 K CA -0.793 55.633 56.287 0.231 0.000 0.809 170 K CB 1.429 34.011 32.500 0.137 0.000 1.131 170 K HN 0.169 nan 8.250 nan 0.000 0.427 171 L N 3.330 124.628 121.223 0.125 0.000 2.381 171 L HA 0.647 5.025 4.340 0.063 0.000 0.268 171 L C -1.367 175.509 176.870 0.008 0.000 0.997 171 L CA -0.714 54.157 54.840 0.052 0.000 0.818 171 L CB 1.633 43.731 42.059 0.064 0.000 1.310 171 L HN 0.675 nan 8.230 nan 0.000 0.416 172 R N 4.044 124.535 120.500 -0.016 0.000 2.628 172 R HA 0.470 4.848 4.340 0.063 0.000 0.288 172 R C -1.514 174.776 176.300 -0.017 0.000 0.980 172 R CA -0.875 55.223 56.100 -0.003 0.000 0.891 172 R CB 1.990 32.290 30.300 0.000 0.000 1.188 172 R HN 0.520 nan 8.270 nan 0.000 0.450 173 L N 5.057 126.301 121.223 0.034 0.000 2.260 173 L HA 0.463 4.841 4.340 0.063 0.000 0.289 173 L C -0.038 176.920 176.870 0.146 0.000 1.057 173 L CA -0.170 54.665 54.840 -0.007 0.000 0.811 173 L CB 0.125 42.184 42.059 -0.000 0.000 1.184 173 L HN 0.680 nan 8.230 nan 0.000 0.429 174 I N 0.357 120.902 120.570 -0.043 0.000 3.436 174 I HA 0.646 4.854 4.170 0.063 0.000 0.296 174 I C -0.684 175.321 176.117 -0.188 0.000 1.143 174 I CA -0.906 60.377 61.300 -0.029 0.000 1.009 174 I CB 1.234 39.148 38.000 -0.143 0.000 1.301 174 I HN 0.457 nan 8.210 nan 0.000 0.503 175 D N 1.723 122.037 120.400 -0.143 0.000 3.278 175 D HA -0.202 4.476 4.640 0.063 0.000 0.233 175 D C -0.901 175.187 176.300 -0.354 0.000 1.149 175 D CA 1.010 54.919 54.000 -0.151 0.000 0.957 175 D CB -0.733 39.989 40.800 -0.129 0.000 0.913 175 D HN 0.688 nan 8.370 nan 0.000 0.409 176 W N 0.313 121.510 121.300 -0.172 0.000 3.405 176 W HA 0.360 5.055 4.660 0.058 0.000 0.300 176 W C 2.148 178.524 176.519 -0.238 0.000 1.286 176 W CA 0.086 57.265 57.345 -0.276 0.000 1.762 176 W CB 0.106 29.479 29.460 -0.144 0.000 1.087 176 W HN 0.446 nan 8.180 nan 0.000 0.703 177 G N 0.214 108.978 108.800 -0.061 0.000 2.448 177 G HA2 -0.194 3.803 3.960 0.063 0.000 0.219 177 G HA3 -0.194 3.803 3.960 0.063 0.000 0.219 177 G C 1.275 176.087 174.900 -0.146 0.000 1.127 177 G CA 0.581 45.629 45.100 -0.087 0.000 0.766 177 G HN 0.297 nan 8.290 nan 0.000 0.552 178 L N 0.405 121.513 121.223 -0.191 0.000 2.640 178 L HA 0.385 4.763 4.340 0.063 0.000 0.230 178 L C 1.661 178.442 176.870 -0.148 0.000 1.123 178 L CA -0.474 54.273 54.840 -0.155 0.000 0.900 178 L CB 0.105 42.081 42.059 -0.138 0.000 1.146 178 L HN 0.220 nan 8.230 nan 0.000 0.484 179 A N 0.262 122.975 122.820 -0.178 0.000 2.346 179 A HA 0.411 4.768 4.320 0.063 0.000 0.252 179 A C 0.114 177.640 177.584 -0.097 0.000 1.089 179 A CA 0.165 52.130 52.037 -0.119 0.000 0.797 179 A CB 0.640 19.647 19.000 0.013 0.000 1.047 179 A HN 0.142 nan 8.150 nan 0.000 0.494 180 E N -0.764 119.380 120.200 -0.094 0.000 2.433 180 E HA 0.452 4.839 4.350 0.063 0.000 0.278 180 E C -1.628 174.907 176.600 -0.109 0.000 0.976 180 E CA -0.427 55.942 56.400 -0.053 0.000 0.793 180 E CB 1.357 31.091 29.700 0.056 0.000 1.311 180 E HN 0.441 nan 8.360 nan 0.000 0.460 181 F N 1.306 121.310 119.950 0.090 0.000 2.443 181 F HA 0.150 4.715 4.527 0.063 0.000 0.353 181 F C 0.510 176.254 175.800 -0.094 0.000 1.101 181 F CA -0.265 57.748 58.000 0.021 0.000 1.226 181 F CB 0.377 39.393 39.000 0.027 0.000 1.140 181 F HN 0.297 nan 8.300 nan 0.000 0.557 182 Y N 3.315 123.574 120.300 -0.069 0.000 2.336 182 Y HA 0.335 4.927 4.550 0.070 0.000 0.335 182 Y C -0.857 174.895 175.900 -0.246 0.000 1.046 182 Y CA -0.690 57.303 58.100 -0.179 0.000 1.198 182 Y CB 0.102 38.289 38.460 -0.455 0.000 1.182 182 Y HN 0.544 nan 8.280 nan 0.000 0.502 183 H N 6.448 125.088 119.070 -0.718 0.000 2.658 183 H HA 0.340 4.935 4.556 0.065 0.000 0.337 183 H C -2.515 172.286 175.328 -0.879 0.000 1.009 183 H CA -2.316 53.337 56.048 -0.659 0.000 1.231 183 H CB 1.314 30.820 29.762 -0.426 0.000 1.508 183 H HN 0.547 nan 8.280 nan 0.000 0.517 184 P HA -0.037 nan 4.420 nan 0.000 0.261 184 P C 1.066 178.268 177.300 -0.163 0.000 1.173 184 P CA 1.382 64.341 63.100 -0.234 0.000 0.760 184 P CB 0.537 32.227 31.700 -0.017 0.000 0.783 185 G N 1.815 110.565 108.800 -0.084 0.000 2.184 185 G HA2 -0.322 3.676 3.960 0.063 0.000 0.264 185 G HA3 -0.322 3.676 3.960 0.063 0.000 0.264 185 G C 0.339 175.147 174.900 -0.154 0.000 0.975 185 G CA 0.368 45.423 45.100 -0.075 0.000 0.642 185 G HN 0.707 nan 8.290 nan 0.000 0.536 186 K N 1.164 121.410 120.400 -0.256 0.000 2.295 186 K HA 0.383 4.741 4.320 0.063 0.000 0.270 186 K C -0.010 176.285 176.600 -0.507 0.000 1.011 186 K CA -0.160 55.869 56.287 -0.430 0.000 0.953 186 K CB 0.260 32.378 32.500 -0.637 0.000 0.956 186 K HN 0.345 nan 8.250 nan 0.000 0.477 187 E N 3.086 123.007 120.200 -0.464 0.000 2.115 187 E HA 0.118 4.506 4.350 0.063 0.000 0.282 187 E C -1.180 175.152 176.600 -0.447 0.000 0.987 187 E CA -0.408 55.788 56.400 -0.340 0.000 0.797 187 E CB 0.688 30.281 29.700 -0.178 0.000 1.086 187 E HN 0.391 nan 8.360 nan 0.000 0.397 188 Y N 1.408 121.563 120.300 -0.242 0.000 2.403 188 Y HA 0.124 4.712 4.550 0.065 0.000 0.323 188 Y C 0.984 176.878 175.900 -0.009 0.000 1.226 188 Y CA -0.894 57.094 58.100 -0.188 0.000 1.235 188 Y CB 0.722 38.891 38.460 -0.485 0.000 1.248 188 Y HN 0.423 nan 8.280 nan 0.000 0.489 189 N N 0.870 119.706 118.700 0.226 0.000 2.458 189 N HA -0.019 4.759 4.740 0.063 0.000 0.258 189 N C 0.519 176.192 175.510 0.271 0.000 1.219 189 N CA 0.199 53.363 53.050 0.190 0.000 0.902 189 N CB 1.355 39.931 38.487 0.147 0.000 1.076 189 N HN 0.639 nan 8.380 nan 0.000 0.455 190 V N 1.625 121.656 119.914 0.195 0.000 3.649 190 V HA 0.259 4.417 4.120 0.063 0.000 0.275 190 V C 0.672 176.809 176.094 0.071 0.000 1.281 190 V CA 0.345 62.744 62.300 0.165 0.000 1.143 190 V CB -0.442 31.448 31.823 0.112 0.000 0.892 190 V HN 0.437 nan 8.190 nan 0.000 0.441 191 R N 1.821 122.367 120.500 0.077 0.000 3.701 191 R HA 0.539 4.917 4.340 0.063 0.000 0.210 191 R C -0.279 176.050 176.300 0.047 0.000 1.598 191 R CA 0.179 56.307 56.100 0.047 0.000 1.427 191 R CB 0.683 31.011 30.300 0.047 0.000 1.339 191 R HN 0.623 nan 8.270 nan 0.000 0.720 192 V N -2.373 117.556 119.914 0.025 0.000 3.105 192 V HA 0.953 5.111 4.120 0.063 0.000 0.311 192 V C 0.207 176.296 176.094 -0.008 0.000 1.287 192 V CA -0.756 61.551 62.300 0.012 0.000 1.066 192 V CB 1.344 33.181 31.823 0.022 0.000 1.105 192 V HN 0.635 nan 8.190 nan 0.000 0.462 193 A N 0.390 123.205 122.820 -0.008 0.000 6.641 193 A HA 0.051 4.409 4.320 0.063 0.000 0.244 193 A C 0.237 177.837 177.584 0.026 0.000 2.164 193 A CA 0.675 52.723 52.037 0.019 0.000 0.704 193 A CB -2.353 16.682 19.000 0.058 0.000 0.982 193 A HN 2.242 nan 8.150 nan 0.000 0.376 194 S N -0.946 114.796 115.700 0.070 0.000 2.593 194 S HA 0.596 5.103 4.470 0.063 0.000 0.297 194 S C 1.244 175.889 174.600 0.075 0.000 1.112 194 S CA 0.012 58.233 58.200 0.036 0.000 1.043 194 S CB 1.718 64.906 63.200 -0.019 0.000 1.054 194 S HN 0.888 nan 8.310 nan 0.000 0.516 195 R N 0.303 120.738 120.500 -0.109 0.000 2.103 195 R HA -0.176 4.202 4.340 0.063 0.000 0.242 195 R C 0.944 177.258 176.300 0.023 0.000 1.142 195 R CA 1.960 57.993 56.100 -0.111 0.000 0.960 195 R CB -0.372 29.774 30.300 -0.257 0.000 0.858 195 R HN 0.727 nan 8.270 nan 0.000 0.439 196 Y N -1.276 119.101 120.300 0.128 0.000 2.571 196 Y HA -0.037 4.551 4.550 0.062 0.000 0.294 196 Y C 0.989 176.692 175.900 -0.329 0.000 1.141 196 Y CA 0.465 58.511 58.100 -0.091 0.000 1.308 196 Y CB -0.046 38.267 38.460 -0.245 0.000 1.002 196 Y HN 0.052 nan 8.280 nan 0.000 0.551 197 F N -0.553 119.587 119.950 0.316 0.000 2.661 197 F HA 0.258 4.821 4.527 0.061 0.000 0.306 197 F C 0.671 176.660 175.800 0.315 0.000 1.094 197 F CA -0.731 57.446 58.000 0.295 0.000 1.254 197 F CB 0.104 39.204 39.000 0.167 0.000 1.040 197 F HN -0.350 nan 8.300 nan 0.000 0.562 198 K N 1.078 121.674 120.400 0.326 0.000 2.322 198 K HA 0.380 4.738 4.320 0.063 0.000 0.283 198 K C 0.771 177.376 176.600 0.009 0.000 1.042 198 K CA -0.274 56.100 56.287 0.145 0.000 0.958 198 K CB 0.759 33.282 32.500 0.039 0.000 0.984 198 K HN 0.198 nan 8.250 nan 0.000 0.473 199 G N 3.016 111.691 108.800 -0.208 0.000 2.539 199 G HA2 0.103 4.101 3.960 0.063 0.000 0.258 199 G HA3 0.103 4.101 3.960 0.063 0.000 0.258 199 G C -1.818 172.684 174.900 -0.662 0.000 1.202 199 G CA -1.355 43.274 45.100 -0.785 0.000 0.851 199 G HN 0.379 nan 8.290 nan 0.000 0.556 200 P HA -0.134 nan 4.420 nan 0.000 0.218 200 P C 1.871 179.073 177.300 -0.163 0.000 1.148 200 P CA 1.404 64.251 63.100 -0.421 0.000 0.822 200 P CB 0.218 31.648 31.700 -0.450 0.000 0.784 201 E N 0.400 120.487 120.200 -0.189 0.000 2.118 201 E HA -0.170 4.217 4.350 0.063 0.000 0.195 201 E C 1.899 178.431 176.600 -0.113 0.000 0.992 201 E CA 1.285 57.629 56.400 -0.093 0.000 0.804 201 E CB -1.395 28.164 29.700 -0.234 0.000 0.741 201 E HN 0.291 nan 8.360 nan 0.000 0.458 202 L N 0.356 121.457 121.223 -0.203 0.000 2.093 202 L HA -0.067 4.310 4.340 0.063 0.000 0.208 202 L C 2.722 179.555 176.870 -0.062 0.000 1.085 202 L CA 0.770 55.521 54.840 -0.147 0.000 0.755 202 L CB -0.429 41.516 42.059 -0.191 0.000 0.904 202 L HN 0.058 nan 8.230 nan 0.000 0.435 203 L N -0.232 120.949 121.223 -0.070 0.000 2.478 203 L HA -0.041 4.337 4.340 0.063 0.000 0.223 203 L C 1.807 178.689 176.870 0.020 0.000 1.140 203 L CA 0.259 55.091 54.840 -0.014 0.000 0.842 203 L CB -0.135 41.906 42.059 -0.031 0.000 0.953 203 L HN 0.234 nan 8.230 nan 0.000 0.452 204 V N -5.636 114.286 119.914 0.013 0.000 3.427 204 V HA 0.252 4.409 4.120 0.063 0.000 0.305 204 V C 0.131 176.233 176.094 0.012 0.000 1.412 204 V CA -0.336 61.976 62.300 0.019 0.000 1.086 204 V CB 0.011 31.851 31.823 0.029 0.000 0.964 204 V HN 0.365 nan 8.190 nan 0.000 0.439 205 D N 0.178 120.590 120.400 0.020 0.000 2.947 205 D HA -0.179 4.499 4.640 0.063 0.000 0.224 205 D C 0.052 176.371 176.300 0.031 0.000 1.132 205 D CA 0.992 55.012 54.000 0.033 0.000 0.801 205 D CB -1.054 39.765 40.800 0.032 0.000 1.097 205 D HN 0.601 nan 8.370 nan 0.000 0.431 206 L N 1.165 122.399 121.223 0.018 0.000 2.342 206 L HA 0.072 4.450 4.340 0.063 0.000 0.285 206 L C 1.580 178.509 176.870 0.097 0.000 1.095 206 L CA 0.113 54.956 54.840 0.005 0.000 0.843 206 L CB 0.434 42.443 42.059 -0.084 0.000 1.201 206 L HN -0.028 nan 8.230 nan 0.000 0.445 207 Q N 1.416 121.265 119.800 0.082 0.000 2.402 207 Q HA -0.008 4.370 4.340 0.063 0.000 0.206 207 Q C -0.180 175.813 176.000 -0.011 0.000 0.919 207 Q CA 0.375 56.241 55.803 0.105 0.000 0.923 207 Q CB 0.410 29.167 28.738 0.032 0.000 1.048 207 Q HN 0.759 nan 8.270 nan 0.000 0.515 208 D N 0.374 120.771 120.400 -0.005 0.000 3.110 208 D HA 0.008 4.686 4.640 0.063 0.000 0.254 208 D C -0.113 176.197 176.300 0.017 0.000 1.283 208 D CA -0.443 53.550 54.000 -0.012 0.000 0.944 208 D CB -0.756 40.055 40.800 0.018 0.000 1.066 208 D HN 0.145 nan 8.370 nan 0.000 0.496 209 Y N -0.086 120.232 120.300 0.031 0.000 2.356 209 Y HA 0.571 5.158 4.550 0.061 0.000 0.341 209 Y C 0.225 176.092 175.900 -0.056 0.000 1.343 209 Y CA -1.015 56.999 58.100 -0.143 0.000 1.570 209 Y CB 0.401 38.723 38.460 -0.230 0.000 1.558 209 Y HN 0.111 nan 8.280 nan 0.000 0.557 210 D N -3.032 117.414 120.400 0.076 0.000 3.236 210 D HA 0.171 4.849 4.640 0.063 0.000 0.325 210 D C 0.239 176.355 176.300 -0.306 0.000 1.352 210 D CA -0.700 53.107 54.000 -0.322 0.000 0.979 210 D CB -0.007 40.409 40.800 -0.640 0.000 1.410 210 D HN 0.350 nan 8.370 nan 0.000 0.588 211 Y N 0.363 120.448 120.300 -0.359 0.000 2.241 211 Y HA -0.132 4.460 4.550 0.069 0.000 0.286 211 Y C 2.672 178.377 175.900 -0.325 0.000 1.166 211 Y CA 1.546 59.325 58.100 -0.535 0.000 1.203 211 Y CB -1.085 36.802 38.460 -0.955 0.000 0.977 211 Y HN 0.416 nan 8.280 nan 0.000 0.529 212 S N 0.064 115.760 115.700 -0.007 0.000 2.440 212 S HA -0.214 4.294 4.470 0.063 0.000 0.238 212 S C 1.972 176.638 174.600 0.110 0.000 1.010 212 S CA 1.089 59.340 58.200 0.086 0.000 0.972 212 S CB -0.942 62.345 63.200 0.145 0.000 0.774 212 S HN 0.435 nan 8.310 nan 0.000 0.501 213 L N 2.615 123.869 121.223 0.051 0.000 2.043 213 L HA -0.149 4.228 4.340 0.063 0.000 0.212 213 L C 1.574 178.519 176.870 0.124 0.000 1.075 213 L CA 2.181 57.036 54.840 0.024 0.000 0.752 213 L CB -0.974 40.998 42.059 -0.146 0.000 0.891 213 L HN 0.097 nan 8.230 nan 0.000 0.432 214 D N -0.859 119.627 120.400 0.143 0.000 2.218 214 D HA -0.156 4.522 4.640 0.063 0.000 0.204 214 D C 2.149 178.545 176.300 0.161 0.000 0.976 214 D CA 1.177 55.284 54.000 0.178 0.000 0.853 214 D CB -0.087 40.896 40.800 0.305 0.000 0.939 214 D HN 0.368 nan 8.370 nan 0.000 0.481 215 M N -0.832 118.874 119.600 0.175 0.000 2.254 215 M HA -0.084 4.434 4.480 0.063 0.000 0.265 215 M C 2.099 178.457 176.300 0.097 0.000 1.066 215 M CA 0.578 55.946 55.300 0.114 0.000 1.123 215 M CB -1.091 31.579 32.600 0.117 0.000 1.388 215 M HN 0.297 nan 8.290 nan 0.000 0.425 216 W N 1.547 122.854 121.300 0.013 0.000 2.354 216 W HA -0.184 4.512 4.660 0.061 0.000 0.315 216 W C 1.978 178.540 176.519 0.072 0.000 1.206 216 W CA 1.901 59.257 57.345 0.018 0.000 1.290 216 W CB -0.407 29.055 29.460 0.004 0.000 1.152 216 W HN 0.207 nan 8.180 nan 0.000 0.489 217 S N 1.434 117.295 115.700 0.269 0.000 2.370 217 S HA -0.254 4.254 4.470 0.063 0.000 0.226 217 S C 1.729 176.405 174.600 0.127 0.000 1.033 217 S CA 1.647 60.004 58.200 0.261 0.000 1.011 217 S CB -0.986 62.355 63.200 0.235 0.000 0.852 217 S HN 0.287 nan 8.310 nan 0.000 0.457 218 L N 2.212 123.451 121.223 0.027 0.000 2.012 218 L HA -0.044 4.334 4.340 0.063 0.000 0.210 218 L C 2.277 179.099 176.870 -0.080 0.000 1.073 218 L CA 2.151 56.974 54.840 -0.028 0.000 0.748 218 L CB -1.340 40.690 42.059 -0.049 0.000 0.891 218 L HN 0.311 nan 8.230 nan 0.000 0.431 219 G N -1.494 107.177 108.800 -0.215 0.000 2.422 219 G HA2 -0.262 3.736 3.960 0.063 0.000 0.218 219 G HA3 -0.262 3.736 3.960 0.063 0.000 0.218 219 G C 1.583 176.264 174.900 -0.365 0.000 1.146 219 G CA 0.978 45.860 45.100 -0.363 0.000 0.769 219 G HN 0.554 nan 8.290 nan 0.000 0.547 220 C N 0.167 119.278 119.300 -0.316 0.000 2.432 220 C HA -0.014 4.483 4.460 0.063 0.000 0.277 220 C C 2.789 177.762 174.990 -0.028 0.000 1.249 220 C CA 1.228 60.129 59.018 -0.195 0.000 1.725 220 C CB -0.876 26.829 27.740 -0.058 0.000 2.028 220 C HN 0.585 nan 8.230 nan 0.000 0.477 221 M N -0.273 119.448 119.600 0.202 0.000 2.108 221 M HA -0.178 4.339 4.480 0.063 0.000 0.261 221 M C 2.045 178.375 176.300 0.051 0.000 1.066 221 M CA 2.071 57.508 55.300 0.228 0.000 1.107 221 M CB -0.419 32.270 32.600 0.149 0.000 1.356 221 M HN 0.389 nan 8.290 nan 0.000 0.406 222 F N 0.905 120.744 119.950 -0.185 0.000 2.146 222 F HA -0.033 4.542 4.527 0.080 0.000 0.298 222 F C 2.241 177.798 175.800 -0.405 0.000 1.096 222 F CA 1.483 59.323 58.000 -0.268 0.000 1.275 222 F CB -0.762 38.065 39.000 -0.288 0.000 1.008 222 F HN 0.206 nan 8.300 nan 0.000 0.480 223 A N 0.271 122.748 122.820 -0.571 0.000 1.902 223 A HA -0.034 4.324 4.320 0.063 0.000 0.217 223 A C 2.529 179.793 177.584 -0.535 0.000 1.181 223 A CA 1.604 53.113 52.037 -0.880 0.000 0.623 223 A CB -1.806 16.345 19.000 -1.414 0.000 0.818 223 A HN 0.494 nan 8.150 nan 0.000 0.443 224 G N -0.429 108.216 108.800 -0.259 0.000 2.469 224 G HA2 -0.277 3.721 3.960 0.063 0.000 0.219 224 G HA3 -0.277 3.721 3.960 0.063 0.000 0.219 224 G C 1.651 176.517 174.900 -0.055 0.000 1.150 224 G CA 1.379 46.475 45.100 -0.005 0.000 0.763 224 G HN 0.493 nan 8.290 nan 0.000 0.561 225 M N 0.395 119.879 119.600 -0.193 0.000 2.077 225 M HA 0.068 4.586 4.480 0.063 0.000 0.261 225 M C 2.670 178.744 176.300 -0.376 0.000 1.070 225 M CA 1.517 56.674 55.300 -0.239 0.000 1.125 225 M CB -0.439 31.957 32.600 -0.341 0.000 1.339 225 M HN 0.448 nan 8.290 nan 0.000 0.409 226 I N -2.572 117.569 120.570 -0.715 0.000 2.439 226 I HA -0.145 4.063 4.170 0.063 0.000 0.251 226 I C 1.413 177.142 176.117 -0.646 0.000 1.139 226 I CA 1.482 62.294 61.300 -0.814 0.000 1.438 226 I CB -0.398 36.859 38.000 -1.237 0.000 1.085 226 I HN 0.039 nan 8.210 nan 0.000 0.427 227 F N 1.660 121.446 119.950 -0.274 0.000 2.776 227 F HA 0.328 4.894 4.527 0.064 0.000 0.300 227 F C 0.573 176.366 175.800 -0.011 0.000 1.116 227 F CA -0.449 57.498 58.000 -0.089 0.000 1.375 227 F CB -0.139 38.869 39.000 0.013 0.000 1.109 227 F HN -0.018 nan 8.300 nan 0.000 0.585 228 R N 1.200 121.757 120.500 0.095 0.000 3.264 228 R HA -0.246 4.132 4.340 0.063 0.000 0.251 228 R C -0.150 176.226 176.300 0.125 0.000 0.971 228 R CA 0.341 56.503 56.100 0.104 0.000 0.658 228 R CB -2.254 28.109 30.300 0.106 0.000 1.095 228 R HN 0.443 nan 8.270 nan 0.000 0.443 229 K N 1.028 121.519 120.400 0.151 0.000 2.664 229 K HA 0.281 4.639 4.320 0.063 0.000 0.234 229 K C -0.977 175.667 176.600 0.073 0.000 0.980 229 K CA -0.296 56.052 56.287 0.101 0.000 0.996 229 K CB 0.991 33.568 32.500 0.127 0.000 1.190 229 K HN 0.142 nan 8.250 nan 0.000 0.479 230 E N 4.336 124.550 120.200 0.024 0.000 2.191 230 E HA 0.326 4.714 4.350 0.063 0.000 0.263 230 E C -2.256 174.287 176.600 -0.096 0.000 0.881 230 E CA -2.007 54.428 56.400 0.058 0.000 0.757 230 E CB 1.775 31.610 29.700 0.226 0.000 1.147 230 E HN 0.482 nan 8.360 nan 0.000 0.414 231 P HA 0.076 nan 4.420 nan 0.000 0.277 231 P C 0.028 177.230 177.300 -0.164 0.000 1.240 231 P CA -0.382 62.617 63.100 -0.168 0.000 0.798 231 P CB 0.875 32.316 31.700 -0.432 0.000 0.979 232 F N 0.955 120.733 119.950 -0.287 0.000 2.113 232 F HA 0.040 4.608 4.527 0.068 0.000 0.297 232 F C 0.616 176.169 175.800 -0.413 0.000 1.103 232 F CA 0.993 58.746 58.000 -0.413 0.000 1.248 232 F CB -0.123 38.505 39.000 -0.621 0.000 0.999 232 F HN 0.055 nan 8.300 nan 0.000 0.475 233 F N 0.388 120.303 119.950 -0.059 0.000 2.308 233 F HA 0.203 4.766 4.527 0.060 0.000 0.370 233 F C -0.738 175.048 175.800 -0.023 0.000 1.100 233 F CA -0.996 56.971 58.000 -0.055 0.000 1.108 233 F CB 0.049 39.107 39.000 0.096 0.000 1.293 233 F HN -0.155 nan 8.300 nan 0.000 0.478 234 Y N 3.314 123.562 120.300 -0.087 0.000 2.931 234 Y HA 0.610 5.197 4.550 0.062 0.000 0.330 234 Y C 0.292 176.147 175.900 -0.076 0.000 1.115 234 Y CA -1.512 56.449 58.100 -0.233 0.000 1.283 234 Y CB 0.334 38.616 38.460 -0.297 0.000 1.215 234 Y HN 0.552 nan 8.280 nan 0.000 0.534 235 G N 2.250 111.054 108.800 0.006 0.000 2.425 235 G HA2 0.144 4.141 3.960 0.063 0.000 0.302 235 G HA3 0.144 4.141 3.960 0.063 0.000 0.302 235 G C 0.232 175.063 174.900 -0.115 0.000 1.159 235 G CA -0.293 44.737 45.100 -0.117 0.000 0.865 235 G HN 0.678 nan 8.290 nan 0.000 0.515 236 H N -0.203 118.795 119.070 -0.120 0.000 2.465 236 H HA 0.098 4.692 4.556 0.063 0.000 0.289 236 H C 0.495 175.802 175.328 -0.033 0.000 1.022 236 H CA 1.179 57.166 56.048 -0.102 0.000 1.340 236 H CB 0.613 30.314 29.762 -0.102 0.000 1.437 236 H HN 0.713 nan 8.280 nan 0.000 0.539 237 D N -1.901 118.557 120.400 0.097 0.000 2.652 237 D HA 0.057 4.735 4.640 0.063 0.000 0.285 237 D C 0.659 176.970 176.300 0.020 0.000 1.173 237 D CA -0.691 53.327 54.000 0.030 0.000 0.981 237 D CB 0.252 41.048 40.800 -0.006 0.000 1.440 237 D HN -0.302 nan 8.370 nan 0.000 0.485 238 N N -0.906 117.777 118.700 -0.028 0.000 2.244 238 N HA -0.111 4.667 4.740 0.063 0.000 0.183 238 N C 1.317 176.887 175.510 0.100 0.000 1.016 238 N CA 1.021 54.074 53.050 0.006 0.000 0.866 238 N CB -0.465 38.006 38.487 -0.028 0.000 0.980 238 N HN 0.413 nan 8.380 nan 0.000 0.430 239 H N 0.413 119.488 119.070 0.008 0.000 2.293 239 H HA -0.070 4.524 4.556 0.063 0.000 0.300 239 H C 1.550 176.880 175.328 0.004 0.000 1.082 239 H CA 1.197 57.249 56.048 0.007 0.000 1.308 239 H CB -0.696 29.073 29.762 0.011 0.000 1.375 239 H HN 0.254 nan 8.280 nan 0.000 0.495 240 D N 0.078 120.564 120.400 0.144 0.000 2.182 240 D HA -0.153 4.525 4.640 0.063 0.000 0.201 240 D C 2.239 178.557 176.300 0.030 0.000 0.986 240 D CA 0.983 55.016 54.000 0.055 0.000 0.847 240 D CB 0.066 40.877 40.800 0.017 0.000 0.942 240 D HN 0.150 nan 8.370 nan 0.000 0.467 241 Q N -0.226 119.605 119.800 0.052 0.000 2.061 241 Q HA -0.111 4.267 4.340 0.063 0.000 0.204 241 Q C 2.009 178.016 176.000 0.010 0.000 0.984 241 Q CA 1.089 56.925 55.803 0.056 0.000 0.846 241 Q CB -0.678 28.104 28.738 0.075 0.000 0.902 241 Q HN 0.396 nan 8.270 nan 0.000 0.421 242 L N -0.718 120.515 121.223 0.016 0.000 2.083 242 L HA -0.096 4.282 4.340 0.063 0.000 0.209 242 L C 2.067 178.938 176.870 0.001 0.000 1.083 242 L CA 1.348 56.186 54.840 -0.004 0.000 0.752 242 L CB -0.589 41.478 42.059 0.014 0.000 0.899 242 L HN 0.137 nan 8.230 nan 0.000 0.433 243 V N -0.270 119.649 119.914 0.009 0.000 2.295 243 V HA -0.263 3.894 4.120 0.063 0.000 0.246 243 V C 2.641 178.710 176.094 -0.043 0.000 1.049 243 V CA 1.704 64.002 62.300 -0.003 0.000 1.024 243 V CB -0.751 31.076 31.823 0.007 0.000 0.648 243 V HN 0.408 nan 8.190 nan 0.000 0.447 244 K N -0.172 120.213 120.400 -0.026 0.000 2.147 244 K HA -0.051 4.307 4.320 0.063 0.000 0.205 244 K C 2.024 178.648 176.600 0.041 0.000 1.049 244 K CA 1.394 57.688 56.287 0.012 0.000 0.936 244 K CB -0.437 32.108 32.500 0.076 0.000 0.722 244 K HN 0.440 nan 8.250 nan 0.000 0.446 245 I N 1.088 121.585 120.570 -0.121 0.000 2.163 245 I HA -0.256 3.952 4.170 0.063 0.000 0.240 245 I C 2.522 178.636 176.117 -0.005 0.000 1.081 245 I CA 1.099 62.217 61.300 -0.304 0.000 1.353 245 I CB -0.504 37.247 38.000 -0.415 0.000 1.054 245 I HN 0.048 nan 8.210 nan 0.000 0.407 246 A N 0.847 123.706 122.820 0.065 0.000 1.927 246 A HA -0.265 4.093 4.320 0.063 0.000 0.220 246 A C 2.229 179.846 177.584 0.054 0.000 1.185 246 A CA 1.835 53.967 52.037 0.158 0.000 0.639 246 A CB -0.568 18.510 19.000 0.130 0.000 0.820 246 A HN 0.371 nan 8.150 nan 0.000 0.451 247 K N -0.813 119.515 120.400 -0.119 0.000 2.504 247 K HA 0.077 4.435 4.320 0.063 0.000 0.195 247 K C 1.392 177.982 176.600 -0.018 0.000 1.036 247 K CA 0.887 57.021 56.287 -0.253 0.000 0.984 247 K CB 0.014 32.292 32.500 -0.371 0.000 0.788 247 K HN 0.402 nan 8.250 nan 0.000 0.488 248 V N 0.026 119.998 119.914 0.096 0.000 2.743 248 V HA -0.079 4.079 4.120 0.063 0.000 0.237 248 V C 1.540 177.648 176.094 0.025 0.000 1.113 248 V CA 0.629 63.013 62.300 0.141 0.000 1.141 248 V CB 0.025 32.067 31.823 0.364 0.000 0.873 248 V HN 0.083 nan 8.190 nan 0.000 0.486 249 L N 0.834 122.088 121.223 0.052 0.000 2.395 249 L HA 0.410 4.788 4.340 0.063 0.000 0.218 249 L C 1.128 178.076 176.870 0.130 0.000 1.130 249 L CA 1.461 56.300 54.840 -0.000 0.000 0.826 249 L CB -1.165 40.770 42.059 -0.208 0.000 0.941 249 L HN 0.524 nan 8.230 nan 0.000 0.451 250 G N -1.406 107.501 108.800 0.179 0.000 2.692 250 G HA2 -0.208 3.790 3.960 0.063 0.000 0.686 250 G HA3 -0.208 3.790 3.960 0.063 0.000 0.686 250 G C 0.608 175.657 174.900 0.249 0.000 1.243 250 G CA -0.072 45.143 45.100 0.191 0.000 0.782 250 G HN 0.169 nan 8.290 nan 0.000 0.625 251 T N -2.010 112.647 114.554 0.173 0.000 3.081 251 T HA 0.130 4.518 4.350 0.063 0.000 0.255 251 T C 1.482 176.207 174.700 0.042 0.000 1.113 251 T CA 1.592 63.751 62.100 0.098 0.000 1.082 251 T CB 0.114 69.028 68.868 0.077 0.000 0.939 251 T HN 0.431 nan 8.240 nan 0.000 0.506 252 D N 2.250 122.692 120.400 0.070 0.000 2.123 252 D HA -0.007 4.671 4.640 0.063 0.000 0.196 252 D C 2.380 178.712 176.300 0.053 0.000 0.992 252 D CA 1.536 55.565 54.000 0.050 0.000 0.833 252 D CB -0.863 39.971 40.800 0.057 0.000 0.954 252 D HN 0.557 nan 8.370 nan 0.000 0.455 253 G N 0.428 109.300 108.800 0.120 0.000 2.443 253 G HA2 -0.181 3.817 3.960 0.063 0.000 0.219 253 G HA3 -0.181 3.817 3.960 0.063 0.000 0.219 253 G C 1.569 176.398 174.900 -0.118 0.000 1.131 253 G CA 0.439 45.640 45.100 0.168 0.000 0.775 253 G HN 0.237 nan 8.290 nan 0.000 0.547 254 L N 1.019 121.980 121.223 -0.437 0.000 2.044 254 L HA 0.092 4.470 4.340 0.063 0.000 0.205 254 L C 2.277 179.026 176.870 -0.201 0.000 1.075 254 L CA 1.968 56.379 54.840 -0.715 0.000 0.747 254 L CB -0.874 40.830 42.059 -0.591 0.000 0.903 254 L HN 0.265 nan 8.230 nan 0.000 0.435 255 N N -1.172 117.464 118.700 -0.106 0.000 2.104 255 N HA -0.191 4.587 4.740 0.063 0.000 0.190 255 N C 1.786 177.285 175.510 -0.019 0.000 1.024 255 N CA 1.438 54.458 53.050 -0.049 0.000 0.853 255 N CB -0.226 38.242 38.487 -0.031 0.000 1.008 255 N HN 0.211 nan 8.380 nan 0.000 0.424 256 V N 0.660 120.580 119.914 0.009 0.000 2.287 256 V HA -0.281 3.877 4.120 0.063 0.000 0.248 256 V C 1.932 178.067 176.094 0.069 0.000 1.053 256 V CA 1.659 63.981 62.300 0.036 0.000 1.027 256 V CB -0.719 31.144 31.823 0.067 0.000 0.646 256 V HN 0.372 nan 8.190 nan 0.000 0.447 257 Y N 0.583 120.868 120.300 -0.026 0.000 2.097 257 Y HA -0.243 4.345 4.550 0.064 0.000 0.282 257 Y C 2.210 178.170 175.900 0.101 0.000 1.152 257 Y CA 1.744 59.883 58.100 0.065 0.000 1.136 257 Y CB -0.469 37.999 38.460 0.013 0.000 0.975 257 Y HN 0.155 nan 8.280 nan 0.000 0.498 258 L N 0.204 121.352 121.223 -0.126 0.000 2.083 258 L HA -0.264 4.114 4.340 0.063 0.000 0.209 258 L C 2.340 179.134 176.870 -0.127 0.000 1.083 258 L CA 1.418 56.142 54.840 -0.195 0.000 0.752 258 L CB -0.670 41.325 42.059 -0.107 0.000 0.899 258 L HN 0.322 nan 8.230 nan 0.000 0.433 259 N N 0.343 118.989 118.700 -0.089 0.000 2.142 259 N HA -0.202 4.576 4.740 0.063 0.000 0.186 259 N C 1.836 177.267 175.510 -0.131 0.000 1.023 259 N CA 1.175 54.173 53.050 -0.085 0.000 0.852 259 N CB -0.063 38.388 38.487 -0.061 0.000 0.998 259 N HN 0.314 nan 8.380 nan 0.000 0.424 260 K N 0.249 120.537 120.400 -0.187 0.000 2.063 260 K HA -0.154 4.203 4.320 0.063 0.000 0.208 260 K C 0.773 177.057 176.600 -0.527 0.000 1.048 260 K CA 1.423 57.481 56.287 -0.381 0.000 0.928 260 K CB -0.093 32.089 32.500 -0.529 0.000 0.713 260 K HN 0.191 nan 8.250 nan 0.000 0.442 261 Y N 0.398 120.615 120.300 -0.138 0.000 2.493 261 Y HA 0.288 4.875 4.550 0.061 0.000 0.275 261 Y C -0.286 175.551 175.900 -0.105 0.000 1.183 261 Y CA -0.224 57.806 58.100 -0.117 0.000 1.258 261 Y CB 0.327 38.678 38.460 -0.181 0.000 1.108 261 Y HN -0.006 nan 8.280 nan 0.000 0.521 262 R N 0.174 120.656 120.500 -0.031 0.000 3.333 262 R HA -0.208 4.170 4.340 0.063 0.000 0.256 262 R C -0.957 175.328 176.300 -0.023 0.000 1.010 262 R CA 0.447 56.529 56.100 -0.030 0.000 0.680 262 R CB -2.525 27.764 30.300 -0.019 0.000 1.102 262 R HN 0.303 nan 8.270 nan 0.000 0.440 263 I N 0.066 120.608 120.570 -0.046 0.000 2.437 263 I HA 0.191 4.399 4.170 0.063 0.000 0.298 263 I C 0.519 176.605 176.117 -0.052 0.000 0.984 263 I CA -0.382 60.886 61.300 -0.052 0.000 1.214 263 I CB 1.605 39.550 38.000 -0.093 0.000 1.365 263 I HN 0.109 nan 8.210 nan 0.000 0.469 264 E N 5.338 125.515 120.200 -0.038 0.000 2.165 264 E HA 0.371 4.759 4.350 0.063 0.000 0.266 264 E C -1.351 175.229 176.600 -0.033 0.000 0.889 264 E CA -0.897 55.482 56.400 -0.035 0.000 0.756 264 E CB 1.164 30.849 29.700 -0.026 0.000 1.131 264 E HN 0.321 nan 8.360 nan 0.000 0.411 265 L N 4.267 125.465 121.223 -0.041 0.000 2.416 265 L HA 0.109 4.487 4.340 0.063 0.000 0.272 265 L C -0.226 176.615 176.870 -0.048 0.000 1.161 265 L CA 0.234 55.044 54.840 -0.048 0.000 0.845 265 L CB 0.518 42.540 42.059 -0.062 0.000 1.119 265 L HN 0.599 nan 8.230 nan 0.000 0.464 266 D N 5.993 126.364 120.400 -0.048 0.000 2.525 266 D HA -0.022 4.655 4.640 0.063 0.000 0.235 266 D C -1.451 174.811 176.300 -0.063 0.000 1.137 266 D CA -0.981 52.997 54.000 -0.038 0.000 0.868 266 D CB 0.393 41.190 40.800 -0.006 0.000 1.180 266 D HN 0.359 nan 8.370 nan 0.000 0.465 267 P HA -0.215 nan 4.420 nan 0.000 0.216 267 P C 1.148 178.418 177.300 -0.050 0.000 1.154 267 P CA 1.714 64.792 63.100 -0.037 0.000 0.865 267 P CB 0.290 31.979 31.700 -0.018 0.000 0.789 268 Q N -1.088 118.684 119.800 -0.048 0.000 2.050 268 Q HA -0.155 4.223 4.340 0.063 0.000 0.202 268 Q C 2.088 178.007 176.000 -0.136 0.000 0.980 268 Q CA 1.144 56.918 55.803 -0.048 0.000 0.840 268 Q CB -1.476 27.272 28.738 0.017 0.000 0.898 268 Q HN 0.163 nan 8.270 nan 0.000 0.424 269 L N 1.102 122.146 121.223 -0.298 0.000 2.046 269 L HA -0.191 4.187 4.340 0.063 0.000 0.208 269 L C 2.161 178.918 176.870 -0.188 0.000 1.077 269 L CA 2.128 56.709 54.840 -0.432 0.000 0.747 269 L CB -0.753 40.949 42.059 -0.596 0.000 0.896 269 L HN 0.331 nan 8.230 nan 0.000 0.432 270 E N -0.758 119.365 120.200 -0.127 0.000 2.118 270 E HA -0.225 4.163 4.350 0.063 0.000 0.195 270 E C 2.083 178.652 176.600 -0.051 0.000 0.992 270 E CA 1.316 57.672 56.400 -0.073 0.000 0.804 270 E CB -0.164 29.502 29.700 -0.057 0.000 0.741 270 E HN 0.604 nan 8.360 nan 0.000 0.458 271 A N 0.591 123.381 122.820 -0.050 0.000 1.898 271 A HA -0.109 4.249 4.320 0.063 0.000 0.216 271 A C 2.174 179.750 177.584 -0.014 0.000 1.181 271 A CA 1.026 53.047 52.037 -0.028 0.000 0.620 271 A CB -0.578 18.409 19.000 -0.021 0.000 0.819 271 A HN 0.320 nan 8.150 nan 0.000 0.442 272 L N -0.543 120.666 121.223 -0.023 0.000 2.141 272 L HA -0.136 4.242 4.340 0.063 0.000 0.209 272 L C 2.452 179.344 176.870 0.037 0.000 1.094 272 L CA 0.772 55.617 54.840 0.008 0.000 0.763 272 L CB -0.385 41.676 42.059 0.004 0.000 0.908 272 L HN 0.247 nan 8.230 nan 0.000 0.437 273 V N -0.491 119.434 119.914 0.019 0.000 2.379 273 V HA -0.024 4.134 4.120 0.063 0.000 0.245 273 V C 1.627 177.798 176.094 0.129 0.000 1.044 273 V CA 1.246 63.590 62.300 0.072 0.000 1.036 273 V CB -0.979 30.863 31.823 0.032 0.000 0.664 273 V HN 0.696 nan 8.190 nan 0.000 0.453 274 G N 1.045 109.863 108.800 0.030 0.000 2.552 274 G HA2 -0.289 3.709 3.960 0.063 0.000 0.265 274 G HA3 -0.289 3.709 3.960 0.063 0.000 0.265 274 G C -0.204 174.622 174.900 -0.122 0.000 1.234 274 G CA 0.320 45.387 45.100 -0.055 0.000 0.944 274 G HN 0.879 nan 8.290 nan 0.000 0.568 275 R N -0.333 119.958 120.500 -0.349 0.000 2.532 275 R HA 0.823 5.201 4.340 0.063 0.000 0.297 275 R C -0.790 175.197 176.300 -0.523 0.000 0.984 275 R CA -0.875 55.055 56.100 -0.283 0.000 0.884 275 R CB 1.506 31.701 30.300 -0.176 0.000 1.182 275 R HN 0.784 nan 8.270 nan 0.000 0.442 276 H N 0.741 119.820 119.070 0.015 0.000 2.954 276 H HA 0.393 4.987 4.556 0.063 0.000 0.361 276 H C -0.692 174.649 175.328 0.021 0.000 1.122 276 H CA -0.962 55.096 56.048 0.018 0.000 1.217 276 H CB 2.473 32.252 29.762 0.029 0.000 1.776 276 H HN 0.684 nan 8.280 nan 0.000 0.533 277 S N 1.381 117.155 115.700 0.123 0.000 2.592 277 S HA 0.142 4.650 4.470 0.063 0.000 0.271 277 S C 0.728 175.366 174.600 0.063 0.000 1.326 277 S CA -0.594 57.648 58.200 0.071 0.000 1.024 277 S CB 1.103 64.323 63.200 0.033 0.000 0.921 277 S HN 0.460 nan 8.310 nan 0.000 0.527 278 R N 1.502 122.021 120.500 0.031 0.000 2.537 278 R HA 0.103 4.481 4.340 0.063 0.000 0.280 278 R C -0.137 176.129 176.300 -0.058 0.000 1.058 278 R CA -0.039 56.051 56.100 -0.015 0.000 1.057 278 R CB 0.338 30.614 30.300 -0.041 0.000 0.973 278 R HN 0.521 nan 8.270 nan 0.000 0.438 279 K N 6.524 126.870 120.400 -0.090 0.000 2.268 279 K HA 0.292 4.650 4.320 0.063 0.000 0.276 279 K C -2.269 174.218 176.600 -0.188 0.000 1.080 279 K CA -2.061 54.154 56.287 -0.120 0.000 0.910 279 K CB 1.072 33.508 32.500 -0.107 0.000 1.163 279 K HN 0.397 nan 8.250 nan 0.000 0.465 280 P HA -0.072 nan 4.420 nan 0.000 0.267 280 P C -0.160 177.106 177.300 -0.057 0.000 1.200 280 P CA -0.034 62.964 63.100 -0.170 0.000 0.772 280 P CB 0.373 32.043 31.700 -0.049 0.000 0.855 281 W N 1.145 122.556 121.300 0.185 0.000 2.342 281 W HA -0.124 4.577 4.660 0.068 0.000 0.297 281 W C 2.093 178.766 176.519 0.256 0.000 1.213 281 W CA 0.190 57.691 57.345 0.259 0.000 1.251 281 W CB -0.809 28.783 29.460 0.221 0.000 1.136 281 W HN 0.315 nan 8.180 nan 0.000 0.526 282 L N 0.565 122.005 121.223 0.362 0.000 2.187 282 L HA -0.230 4.148 4.340 0.063 0.000 0.213 282 L C 2.292 179.243 176.870 0.136 0.000 1.100 282 L CA 1.010 55.999 54.840 0.249 0.000 0.765 282 L CB -0.573 41.583 42.059 0.161 0.000 0.904 282 L HN -0.067 nan 8.230 nan 0.000 0.437 283 K N -0.502 119.912 120.400 0.023 0.000 2.439 283 K HA -0.065 4.293 4.320 0.063 0.000 0.197 283 K C 1.562 177.967 176.600 -0.325 0.000 1.041 283 K CA 0.973 57.158 56.287 -0.171 0.000 0.970 283 K CB -0.099 32.223 32.500 -0.297 0.000 0.773 283 K HN 0.281 nan 8.250 nan 0.000 0.479 284 F N 0.329 120.182 119.950 -0.162 0.000 2.789 284 F HA 0.152 4.717 4.527 0.065 0.000 0.300 284 F C 1.319 177.050 175.800 -0.116 0.000 1.132 284 F CA -0.231 57.568 58.000 -0.335 0.000 1.404 284 F CB -0.072 38.337 39.000 -0.985 0.000 1.114 284 F HN -0.060 nan 8.300 nan 0.000 0.584 285 M N 1.964 121.684 119.600 0.200 0.000 2.238 285 M HA 0.169 4.687 4.480 0.063 0.000 0.347 285 M C -0.500 175.885 176.300 0.142 0.000 1.173 285 M CA 0.203 55.659 55.300 0.259 0.000 1.147 285 M CB 0.345 33.083 32.600 0.230 0.000 1.547 285 M HN 0.279 nan 8.290 nan 0.000 0.455 286 N N 2.944 121.731 118.700 0.145 0.000 3.106 286 N HA 0.459 5.236 4.740 0.063 0.000 0.253 286 N C -0.442 175.128 175.510 0.100 0.000 1.506 286 N CA -0.300 52.806 53.050 0.093 0.000 0.876 286 N CB 0.603 39.132 38.487 0.071 0.000 1.452 286 N HN 0.524 nan 8.380 nan 0.000 0.542 287 A N -0.799 122.064 122.820 0.071 0.000 2.131 287 A HA -0.133 4.225 4.320 0.063 0.000 0.220 287 A C 0.879 178.514 177.584 0.085 0.000 1.158 287 A CA 1.591 53.668 52.037 0.067 0.000 0.665 287 A CB -0.781 18.242 19.000 0.038 0.000 0.795 287 A HN 0.680 nan 8.150 nan 0.000 0.460 288 D N -0.306 120.154 120.400 0.099 0.000 2.323 288 D HA -0.077 4.601 4.640 0.063 0.000 0.209 288 D C 0.821 177.250 176.300 0.215 0.000 0.973 288 D CA 1.321 55.391 54.000 0.117 0.000 0.874 288 D CB -0.106 40.754 40.800 0.099 0.000 0.930 288 D HN 0.786 nan 8.370 nan 0.000 0.521 289 N N -0.685 118.146 118.700 0.219 0.000 2.143 289 N HA -0.061 4.717 4.740 0.063 0.000 0.222 289 N C 1.147 176.732 175.510 0.125 0.000 1.264 289 N CA -0.099 53.057 53.050 0.178 0.000 0.897 289 N CB -0.307 38.272 38.487 0.153 0.000 1.092 289 N HN -0.049 nan 8.380 nan 0.000 0.516 290 Q N 0.848 120.775 119.800 0.211 0.000 2.234 290 Q HA -0.230 4.148 4.340 0.063 0.000 0.206 290 Q C 1.009 177.088 176.000 0.132 0.000 0.980 290 Q CA 1.834 57.724 55.803 0.144 0.000 0.869 290 Q CB -0.302 28.515 28.738 0.130 0.000 0.912 290 Q HN 0.891 nan 8.270 nan 0.000 0.436 291 H N -2.373 116.706 119.070 0.016 0.000 2.555 291 H HA 0.090 4.685 4.556 0.065 0.000 0.269 291 H C 1.265 176.591 175.328 -0.004 0.000 0.988 291 H CA 0.496 56.550 56.048 0.010 0.000 1.178 291 H CB 0.157 29.927 29.762 0.013 0.000 1.373 291 H HN 0.228 nan 8.280 nan 0.000 0.588 292 L N 0.133 121.108 121.223 -0.414 0.000 2.840 292 L HA 0.243 4.621 4.340 0.063 0.000 0.249 292 L C -0.103 176.603 176.870 -0.274 0.000 1.119 292 L CA -0.237 54.363 54.840 -0.400 0.000 0.930 292 L CB 1.194 42.907 42.059 -0.576 0.000 1.295 292 L HN 0.060 nan 8.230 nan 0.000 0.534 293 V N 1.900 121.694 119.914 -0.200 0.000 2.322 293 V HA 0.179 4.337 4.120 0.063 0.000 0.258 293 V C 0.495 176.544 176.094 -0.074 0.000 1.074 293 V CA -0.278 61.913 62.300 -0.182 0.000 0.909 293 V CB 0.309 32.101 31.823 -0.051 0.000 1.090 293 V HN 0.327 nan 8.190 nan 0.000 0.486 294 S N 4.712 120.364 115.700 -0.080 0.000 2.608 294 S HA 0.569 5.077 4.470 0.063 0.000 0.291 294 S C -1.924 172.670 174.600 -0.010 0.000 1.146 294 S CA -1.663 56.529 58.200 -0.012 0.000 1.043 294 S CB 2.013 65.231 63.200 0.029 0.000 1.037 294 S HN 0.346 nan 8.310 nan 0.000 0.520 295 P HA -0.120 nan 4.420 nan 0.000 0.216 295 P C 1.278 178.601 177.300 0.039 0.000 1.150 295 P CA 1.165 64.291 63.100 0.043 0.000 0.843 295 P CB 0.122 31.857 31.700 0.057 0.000 0.787 296 E N -0.693 119.542 120.200 0.059 0.000 2.072 296 E HA -0.081 4.307 4.350 0.063 0.000 0.190 296 E C 2.096 178.629 176.600 -0.112 0.000 0.982 296 E CA 1.218 57.681 56.400 0.106 0.000 0.803 296 E CB -0.772 29.049 29.700 0.202 0.000 0.755 296 E HN 0.155 nan 8.360 nan 0.000 0.453 297 A N 1.775 124.459 122.820 -0.227 0.000 1.908 297 A HA -0.168 4.190 4.320 0.063 0.000 0.218 297 A C 2.194 179.564 177.584 -0.357 0.000 1.181 297 A CA 1.097 52.804 52.037 -0.551 0.000 0.627 297 A CB -0.445 18.322 19.000 -0.388 0.000 0.818 297 A HN 0.117 nan 8.150 nan 0.000 0.445 298 I N 0.114 120.535 120.570 -0.249 0.000 2.252 298 I HA -0.201 4.007 4.170 0.063 0.000 0.245 298 I C 2.160 178.153 176.117 -0.207 0.000 1.102 298 I CA 2.120 63.280 61.300 -0.233 0.000 1.385 298 I CB -1.472 36.513 38.000 -0.026 0.000 1.064 298 I HN 0.427 nan 8.210 nan 0.000 0.414 299 D N 0.631 120.987 120.400 -0.074 0.000 2.117 299 D HA -0.267 4.410 4.640 0.063 0.000 0.197 299 D C 2.169 178.422 176.300 -0.077 0.000 0.987 299 D CA 1.064 55.079 54.000 0.026 0.000 0.829 299 D CB -0.108 40.811 40.800 0.198 0.000 0.961 299 D HN 0.197 nan 8.370 nan 0.000 0.460 300 F N 0.591 120.219 119.950 -0.537 0.000 2.102 300 F HA -0.082 4.475 4.527 0.050 0.000 0.298 300 F C 1.887 177.379 175.800 -0.514 0.000 1.105 300 F CA 0.918 58.446 58.000 -0.786 0.000 1.239 300 F CB -0.779 37.475 39.000 -1.242 0.000 0.991 300 F HN 0.079 nan 8.300 nan 0.000 0.474 301 L N 1.046 121.880 121.223 -0.648 0.000 2.042 301 L HA -0.231 4.147 4.340 0.063 0.000 0.210 301 L C 2.022 178.474 176.870 -0.697 0.000 1.076 301 L CA 2.529 56.929 54.840 -0.733 0.000 0.749 301 L CB -1.378 40.223 42.059 -0.763 0.000 0.893 301 L HN 0.302 nan 8.230 nan 0.000 0.432 302 D N -0.711 119.358 120.400 -0.551 0.000 2.182 302 D HA -0.231 4.447 4.640 0.063 0.000 0.201 302 D C 1.904 178.170 176.300 -0.057 0.000 0.986 302 D CA 1.460 55.364 54.000 -0.159 0.000 0.847 302 D CB 0.011 40.873 40.800 0.103 0.000 0.942 302 D HN 0.377 nan 8.370 nan 0.000 0.467 303 K N -0.828 119.479 120.400 -0.156 0.000 2.444 303 K HA 0.152 4.510 4.320 0.063 0.000 0.193 303 K C 1.564 178.077 176.600 -0.145 0.000 1.024 303 K CA 0.042 56.284 56.287 -0.075 0.000 1.077 303 K CB 0.459 32.960 32.500 0.002 0.000 0.833 303 K HN 0.246 nan 8.250 nan 0.000 0.517 304 L N 0.008 121.048 121.223 -0.307 0.000 2.286 304 L HA 0.107 4.485 4.340 0.063 0.000 0.203 304 L C 0.704 177.486 176.870 -0.147 0.000 1.068 304 L CA 0.271 54.936 54.840 -0.291 0.000 0.811 304 L CB 0.223 41.964 42.059 -0.530 0.000 0.989 304 L HN 0.068 nan 8.230 nan 0.000 0.467 305 L N 2.476 123.582 121.223 -0.196 0.000 2.422 305 L HA 0.239 4.617 4.340 0.063 0.000 0.256 305 L C -0.469 176.533 176.870 0.220 0.000 1.202 305 L CA -0.109 54.646 54.840 -0.142 0.000 1.119 305 L CB -0.208 41.694 42.059 -0.261 0.000 1.383 305 L HN 0.146 nan 8.230 nan 0.000 0.411 306 R N 1.089 121.790 120.500 0.334 0.000 2.534 306 R HA 0.210 4.588 4.340 0.063 0.000 0.301 306 R C 0.188 176.580 176.300 0.154 0.000 0.961 306 R CA -0.779 55.449 56.100 0.213 0.000 0.871 306 R CB 1.448 31.841 30.300 0.155 0.000 1.170 306 R HN 0.207 nan 8.270 nan 0.000 0.446 307 Y N 0.447 120.733 120.300 -0.023 0.000 2.114 307 Y HA -0.239 4.349 4.550 0.064 0.000 0.282 307 Y C 1.203 176.705 175.900 -0.664 0.000 1.165 307 Y CA 1.662 59.465 58.100 -0.494 0.000 1.148 307 Y CB -0.060 38.085 38.460 -0.525 0.000 0.972 307 Y HN 0.472 nan 8.280 nan 0.000 0.504 308 D N 0.153 120.509 120.400 -0.074 0.000 2.338 308 D HA -0.052 4.626 4.640 0.063 0.000 0.255 308 D C 1.277 177.611 176.300 0.057 0.000 1.237 308 D CA 0.021 54.086 54.000 0.109 0.000 0.883 308 D CB 0.193 41.152 40.800 0.266 0.000 1.087 308 D HN 0.439 nan 8.370 nan 0.000 0.485 309 H N 2.957 122.073 119.070 0.077 0.000 2.422 309 H HA -0.130 4.463 4.556 0.062 0.000 0.298 309 H C 0.924 176.315 175.328 0.105 0.000 1.098 309 H CA 0.902 56.988 56.048 0.064 0.000 1.315 309 H CB -0.091 29.683 29.762 0.021 0.000 1.382 309 H HN 0.545 nan 8.280 nan 0.000 0.523 310 Q N 0.557 120.206 119.800 -0.251 0.000 2.364 310 Q HA -0.057 4.320 4.340 0.063 0.000 0.207 310 Q C 1.630 177.645 176.000 0.024 0.000 0.970 310 Q CA 0.817 56.578 55.803 -0.070 0.000 0.888 310 Q CB 0.187 28.884 28.738 -0.068 0.000 0.951 310 Q HN 0.679 nan 8.270 nan 0.000 0.469 311 E N 0.198 120.426 120.200 0.048 0.000 2.385 311 E HA 0.016 4.403 4.350 0.063 0.000 0.194 311 E C 0.007 176.654 176.600 0.078 0.000 1.013 311 E CA -0.118 56.325 56.400 0.072 0.000 0.866 311 E CB 0.411 30.167 29.700 0.093 0.000 0.832 311 E HN 0.221 nan 8.360 nan 0.000 0.500 312 R N 1.044 121.597 120.500 0.088 0.000 2.641 312 R HA 0.187 4.564 4.340 0.063 0.000 0.269 312 R C 0.193 176.535 176.300 0.071 0.000 1.074 312 R CA -0.300 55.851 56.100 0.084 0.000 1.133 312 R CB 0.626 30.994 30.300 0.114 0.000 1.029 312 R HN 0.021 nan 8.270 nan 0.000 0.488 313 L N 1.986 123.242 121.223 0.055 0.000 2.543 313 L HA -0.042 4.336 4.340 0.063 0.000 0.285 313 L C 1.205 178.127 176.870 0.087 0.000 1.236 313 L CA 0.300 55.187 54.840 0.079 0.000 0.871 313 L CB 0.026 42.144 42.059 0.100 0.000 1.121 313 L HN 0.783 nan 8.230 nan 0.000 0.501 314 T N -0.226 114.380 114.554 0.088 0.000 2.849 314 T HA 0.353 4.741 4.350 0.063 0.000 0.284 314 T C 1.152 175.924 174.700 0.119 0.000 1.004 314 T CA -0.270 61.888 62.100 0.096 0.000 1.021 314 T CB 1.502 70.398 68.868 0.047 0.000 1.013 314 T HN 0.640 nan 8.240 nan 0.000 0.527 315 A N 0.767 123.677 122.820 0.150 0.000 1.933 315 A HA 0.016 4.374 4.320 0.063 0.000 0.218 315 A C 2.159 179.769 177.584 0.042 0.000 1.175 315 A CA 1.511 53.602 52.037 0.090 0.000 0.628 315 A CB -1.039 17.996 19.000 0.058 0.000 0.814 315 A HN 0.833 nan 8.150 nan 0.000 0.444 316 L N 0.010 121.272 121.223 0.065 0.000 2.017 316 L HA -0.171 4.207 4.340 0.063 0.000 0.208 316 L C 2.280 179.178 176.870 0.047 0.000 1.073 316 L CA 2.467 57.331 54.840 0.040 0.000 0.745 316 L CB -0.583 41.502 42.059 0.043 0.000 0.894 316 L HN 0.523 nan 8.230 nan 0.000 0.432 317 E N -0.555 119.686 120.200 0.069 0.000 2.051 317 E HA -0.250 4.138 4.350 0.063 0.000 0.192 317 E C 2.192 178.893 176.600 0.168 0.000 0.991 317 E CA 1.172 57.634 56.400 0.103 0.000 0.799 317 E CB -0.382 29.381 29.700 0.105 0.000 0.748 317 E HN 0.652 nan 8.360 nan 0.000 0.449 318 A N 1.215 124.155 122.820 0.200 0.000 1.917 318 A HA -0.247 4.110 4.320 0.063 0.000 0.219 318 A C 2.164 179.863 177.584 0.193 0.000 1.182 318 A CA 1.748 53.987 52.037 0.338 0.000 0.633 318 A CB -0.591 18.640 19.000 0.385 0.000 0.819 318 A HN 0.186 nan 8.150 nan 0.000 0.448 319 M N -0.110 119.492 119.600 0.004 0.000 2.358 319 M HA -0.118 4.400 4.480 0.063 0.000 0.264 319 M C 1.937 178.339 176.300 0.171 0.000 1.064 319 M CA 1.751 57.000 55.300 -0.086 0.000 1.093 319 M CB -0.477 31.999 32.600 -0.206 0.000 1.401 319 M HN 0.697 nan 8.290 nan 0.000 0.440 320 T N -3.687 110.969 114.554 0.171 0.000 3.107 320 T HA -0.000 4.387 4.350 0.063 0.000 0.249 320 T C 0.649 175.467 174.700 0.197 0.000 1.096 320 T CA -0.214 61.984 62.100 0.163 0.000 1.012 320 T CB -0.431 68.496 68.868 0.098 0.000 0.977 320 T HN 0.300 nan 8.240 nan 0.000 0.527 321 H N 2.821 122.008 119.070 0.195 0.000 2.928 321 H HA 0.119 4.705 4.556 0.049 0.000 0.338 321 H C -1.858 173.514 175.328 0.075 0.000 1.047 321 H CA -1.473 54.654 56.048 0.132 0.000 1.435 321 H CB 1.478 31.304 29.762 0.105 0.000 1.428 321 H HN -0.013 nan 8.280 nan 0.000 0.590 322 P HA -0.189 nan 4.420 nan 0.000 0.220 322 P C 1.110 178.468 177.300 0.097 0.000 1.144 322 P CA 1.000 64.099 63.100 -0.002 0.000 0.800 322 P CB -0.240 31.401 31.700 -0.099 0.000 0.772 323 Y N -0.165 120.200 120.300 0.108 0.000 2.193 323 Y HA -0.187 4.393 4.550 0.051 0.000 0.285 323 Y C 1.289 176.903 175.900 -0.477 0.000 1.166 323 Y CA 1.480 59.388 58.100 -0.320 0.000 1.181 323 Y CB -0.943 37.036 38.460 -0.801 0.000 0.976 323 Y HN -0.103 nan 8.280 nan 0.000 0.520 324 F N 0.779 120.601 119.950 -0.213 0.000 2.645 324 F HA 0.114 4.666 4.527 0.042 0.000 0.300 324 F C 2.069 177.685 175.800 -0.306 0.000 1.115 324 F CA 0.202 57.962 58.000 -0.400 0.000 1.355 324 F CB -0.671 38.110 39.000 -0.365 0.000 1.026 324 F HN 0.227 nan 8.300 nan 0.000 0.536 325 Q N 0.261 120.020 119.800 -0.069 0.000 2.167 325 Q HA -0.256 4.122 4.340 0.063 0.000 0.202 325 Q C 1.953 177.915 176.000 -0.064 0.000 0.970 325 Q CA 1.675 57.448 55.803 -0.051 0.000 0.855 325 Q CB -0.418 28.301 28.738 -0.032 0.000 0.911 325 Q HN 0.571 nan 8.270 nan 0.000 0.438 326 Q N 0.641 120.414 119.800 -0.046 0.000 2.123 326 Q HA -0.089 4.289 4.340 0.063 0.000 0.199 326 Q C 2.070 178.084 176.000 0.023 0.000 0.966 326 Q CA 1.332 57.134 55.803 -0.001 0.000 0.845 326 Q CB 0.185 28.951 28.738 0.047 0.000 0.907 326 Q HN 0.376 nan 8.270 nan 0.000 0.439 327 V N 1.103 121.006 119.914 -0.018 0.000 2.343 327 V HA -0.283 3.875 4.120 0.063 0.000 0.247 327 V C 2.319 178.263 176.094 -0.249 0.000 1.051 327 V CA 2.088 64.318 62.300 -0.118 0.000 1.036 327 V CB -0.611 30.969 31.823 -0.404 0.000 0.654 327 V HN 0.349 nan 8.190 nan 0.000 0.451 328 R N 0.277 120.582 120.500 -0.326 0.000 2.066 328 R HA -0.088 4.290 4.340 0.063 0.000 0.232 328 R C 2.521 178.765 176.300 -0.092 0.000 1.131 328 R CA 1.457 57.421 56.100 -0.227 0.000 0.955 328 R CB -0.703 29.503 30.300 -0.157 0.000 0.851 328 R HN 0.522 nan 8.270 nan 0.000 0.432 329 A N 1.513 124.292 122.820 -0.069 0.000 1.908 329 A HA -0.166 4.192 4.320 0.063 0.000 0.218 329 A C 2.390 179.953 177.584 -0.034 0.000 1.181 329 A CA 1.862 53.874 52.037 -0.042 0.000 0.627 329 A CB -0.679 18.296 19.000 -0.042 0.000 0.818 329 A HN 0.419 nan 8.150 nan 0.000 0.445 330 A N -1.718 121.084 122.820 -0.030 0.000 2.019 330 A HA 0.153 4.511 4.320 0.063 0.000 0.219 330 A C 0.752 178.336 177.584 -0.001 0.000 1.164 330 A CA 1.393 53.420 52.037 -0.016 0.000 0.644 330 A CB -0.320 18.684 19.000 0.008 0.000 0.805 330 A HN 0.673 nan 8.150 nan 0.000 0.449 331 E N 0.000 120.197 120.200 -0.005 0.000 2.725 331 E HA 0.000 4.388 4.350 0.063 0.000 0.291 331 E CA 0.000 56.405 56.400 0.009 0.000 0.976 331 E CB 0.000 29.704 29.700 0.007 0.000 0.812 331 E HN 0.000 nan 8.360 nan 0.000 0.440