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 1hb1_1_A DATA FIRST_RESID 4 DATA SEQUENCE VSKANVPKID VSPLFGDDQA AKMRVAQQID AASRDTGFFY AVNHGINVQR DATA SEQUENCE LSQKTKEFHM SITPEEKWDL AIRAYNKEHQ DQVRAGYYLS IPGKKAVESF DATA SEQUENCE CYLNPNFTPD HPRIQAKTPT HEVNVWPDET KHPGFQDFAE QYYWDVFGLS DATA SEQUENCE SALLKGYALA LGKEENFFAR HFKPDDTLAS VVLIRYPYLD PYPEAAIKTA DATA SEQUENCE ADGTKLSFEW HEDVSLITVL YQSNVQNLQV ETAAGYQDIE ADDTGYLINC DATA SEQUENCE GSYMAHLTNN YYKAPIHRVK WVNAERQSLP FFVNLGYDSV IDPFDPREPN DATA SEQUENCE GKSDREPLSY GDYLQNGLVS LINKNGQT 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 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 176.106 176.094 0.020 0.000 1.182 4 V CA 0.000 62.315 62.300 0.026 0.000 1.235 4 V CB 0.000 31.841 31.823 0.030 0.000 1.184 5 S N 2.483 118.196 115.700 0.022 0.000 2.585 5 S HA 0.719 5.189 4.470 0.000 0.000 0.273 5 S C 0.431 175.040 174.600 0.015 0.000 1.339 5 S CA 0.473 58.682 58.200 0.016 0.000 1.028 5 S CB 0.421 63.629 63.200 0.014 0.000 0.906 5 S HN 1.396 nan 8.310 nan 0.000 0.528 6 K N 0.786 121.192 120.400 0.011 0.000 2.276 6 K HA 0.741 5.062 4.320 0.000 0.000 0.283 6 K C 0.301 176.907 176.600 0.011 0.000 1.044 6 K CA -0.070 56.223 56.287 0.009 0.000 0.944 6 K CB 0.207 32.713 32.500 0.010 0.000 1.012 6 K HN 1.649 nan 8.250 nan 0.000 0.472 7 A N 2.096 124.919 122.820 0.005 0.000 2.407 7 A HA 0.359 4.680 4.320 0.000 0.000 0.248 7 A C 0.210 177.809 177.584 0.026 0.000 1.082 7 A CA -0.336 51.705 52.037 0.007 0.000 0.785 7 A CB -0.063 18.922 19.000 -0.024 0.000 1.020 7 A HN 0.910 nan 8.150 nan 0.000 0.489 8 N N 0.587 119.309 118.700 0.037 0.000 2.402 8 N HA 0.391 5.131 4.740 0.000 0.000 0.259 8 N C -1.126 174.433 175.510 0.082 0.000 1.167 8 N CA 0.117 53.198 53.050 0.052 0.000 0.949 8 N CB 0.431 38.942 38.487 0.041 0.000 1.212 8 N HN 0.305 nan 8.380 nan 0.000 0.493 9 V N 5.433 125.410 119.914 0.105 0.000 2.327 9 V HA 0.332 4.452 4.120 0.000 0.000 0.272 9 V C -1.991 174.226 176.094 0.204 0.000 1.019 9 V CA -1.497 60.898 62.300 0.158 0.000 0.814 9 V CB 0.843 32.749 31.823 0.140 0.000 1.040 9 V HN 0.587 nan 8.190 nan 0.000 0.440 10 P HA 0.259 nan 4.420 nan 0.000 0.272 10 P C -0.572 176.878 177.300 0.250 0.000 1.223 10 P CA -0.253 62.945 63.100 0.163 0.000 0.784 10 P CB 0.918 32.673 31.700 0.092 0.000 0.923 11 K N 2.198 122.719 120.400 0.201 0.000 2.263 11 K HA 0.477 4.797 4.320 0.000 0.000 0.272 11 K C -0.195 176.511 176.600 0.178 0.000 1.033 11 K CA -0.400 56.031 56.287 0.240 0.000 0.884 11 K CB 0.687 33.285 32.500 0.163 0.000 1.107 11 K HN 0.415 nan 8.250 nan 0.000 0.460 12 I N 2.228 122.930 120.570 0.220 0.000 2.378 12 I HA 0.058 4.228 4.170 0.000 0.000 0.291 12 I C -0.101 176.105 176.117 0.150 0.000 0.992 12 I CA -0.835 60.527 61.300 0.104 0.000 1.154 12 I CB 1.440 39.402 38.000 -0.064 0.000 1.315 12 I HN 0.526 nan 8.210 nan 0.000 0.448 13 D N 6.495 126.953 120.400 0.097 0.000 2.344 13 D HA 0.058 4.698 4.640 0.000 0.000 0.253 13 D C 0.825 177.193 176.300 0.112 0.000 1.255 13 D CA -0.188 53.879 54.000 0.111 0.000 0.894 13 D CB 1.380 42.226 40.800 0.076 0.000 1.067 13 D HN 0.373 nan 8.370 nan 0.000 0.492 14 V N 1.896 121.916 119.914 0.176 0.000 3.633 14 V HA 0.012 4.132 4.120 0.000 0.000 0.283 14 V C 1.864 178.088 176.094 0.217 0.000 1.305 14 V CA 0.687 63.084 62.300 0.162 0.000 1.153 14 V CB -0.721 31.225 31.823 0.205 0.000 0.950 14 V HN 0.489 nan 8.190 nan 0.000 0.432 15 S N 1.461 117.311 115.700 0.250 0.000 2.383 15 S HA -0.057 4.413 4.470 0.000 0.000 0.229 15 S C 0.021 174.788 174.600 0.278 0.000 1.030 15 S CA 1.594 59.992 58.200 0.330 0.000 1.002 15 S CB -1.923 61.388 63.200 0.185 0.000 0.829 15 S HN 0.581 nan 8.310 nan 0.000 0.467 16 P HA 0.024 nan 4.420 nan 0.000 0.219 16 P C 1.226 178.575 177.300 0.080 0.000 1.146 16 P CA 0.776 63.938 63.100 0.103 0.000 0.808 16 P CB -0.255 31.479 31.700 0.055 0.000 0.779 17 L N -3.018 118.217 121.223 0.020 0.000 2.456 17 L HA -0.054 4.286 4.340 0.000 0.000 0.224 17 L C 1.607 178.372 176.870 -0.174 0.000 1.148 17 L CA 0.910 55.688 54.840 -0.104 0.000 0.825 17 L CB -0.684 41.255 42.059 -0.200 0.000 0.937 17 L HN -0.037 nan 8.230 nan 0.000 0.450 18 F N -0.463 119.523 119.950 0.059 0.000 2.754 18 F HA 0.182 4.711 4.527 0.003 0.000 0.297 18 F C 1.713 177.543 175.800 0.049 0.000 1.122 18 F CA -0.059 57.977 58.000 0.059 0.000 1.400 18 F CB 0.030 39.065 39.000 0.058 0.000 1.117 18 F HN -0.029 nan 8.300 nan 0.000 0.587 19 G N -0.885 108.031 108.800 0.193 0.000 2.828 19 G HA2 0.227 4.187 3.960 0.000 0.000 0.244 19 G HA3 0.227 4.187 3.960 0.000 0.000 0.244 19 G C -0.401 174.548 174.900 0.082 0.000 1.365 19 G CA -0.348 44.829 45.100 0.128 0.000 1.041 19 G HN -0.043 nan 8.290 nan 0.000 0.560 20 D N -0.351 120.087 120.400 0.064 0.000 2.538 20 D HA 0.122 4.762 4.640 0.000 0.000 0.231 20 D C -0.497 175.825 176.300 0.037 0.000 1.229 20 D CA -0.084 53.944 54.000 0.047 0.000 0.828 20 D CB 0.904 41.729 40.800 0.042 0.000 1.035 20 D HN 0.217 nan 8.370 nan 0.000 0.495 21 D N 1.626 122.049 120.400 0.038 0.000 2.441 21 D HA 0.034 4.675 4.640 0.000 0.000 0.221 21 D C 1.360 177.675 176.300 0.024 0.000 1.156 21 D CA -0.157 53.861 54.000 0.029 0.000 0.896 21 D CB 0.893 41.711 40.800 0.030 0.000 1.028 21 D HN -0.183 nan 8.370 nan 0.000 0.509 22 Q N 2.612 122.424 119.800 0.019 0.000 2.124 22 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 22 Q C 1.812 177.819 176.000 0.010 0.000 0.977 22 Q CA 1.300 57.112 55.803 0.015 0.000 0.850 22 Q CB -0.484 28.261 28.738 0.012 0.000 0.901 22 Q HN 0.611 nan 8.270 nan 0.000 0.429 23 A N 1.305 124.130 122.820 0.009 0.000 1.902 23 A HA -0.050 4.270 4.320 0.000 0.000 0.217 23 A C 2.378 179.966 177.584 0.005 0.000 1.181 23 A CA 1.935 53.975 52.037 0.006 0.000 0.623 23 A CB -0.706 18.298 19.000 0.006 0.000 0.818 23 A HN 0.368 nan 8.150 nan 0.000 0.443 24 A N -0.151 122.675 122.820 0.010 0.000 1.933 24 A HA -0.158 4.162 4.320 0.000 0.000 0.218 24 A C 2.086 179.674 177.584 0.006 0.000 1.175 24 A CA 1.875 53.919 52.037 0.011 0.000 0.628 24 A CB -0.412 18.601 19.000 0.021 0.000 0.814 24 A HN 0.551 nan 8.150 nan 0.000 0.444 25 K N -0.922 119.483 120.400 0.008 0.000 2.097 25 K HA -0.055 4.265 4.320 0.000 0.000 0.206 25 K C 2.027 178.621 176.600 -0.010 0.000 1.049 25 K CA 1.456 57.743 56.287 0.000 0.000 0.933 25 K CB -0.221 32.284 32.500 0.007 0.000 0.717 25 K HN 0.336 nan 8.250 nan 0.000 0.442 26 M N 0.573 120.170 119.600 -0.005 0.000 2.159 26 M HA -0.115 4.365 4.480 0.000 0.000 0.263 26 M C 1.892 178.181 176.300 -0.018 0.000 1.063 26 M CA 1.592 56.888 55.300 -0.008 0.000 1.110 26 M CB -0.711 31.887 32.600 -0.003 0.000 1.374 26 M HN 0.112 nan 8.290 nan 0.000 0.411 27 R N -0.580 119.910 120.500 -0.018 0.000 2.115 27 R HA -0.062 4.278 4.340 0.000 0.000 0.230 27 R C 2.218 178.490 176.300 -0.048 0.000 1.111 27 R CA 0.997 57.081 56.100 -0.026 0.000 0.976 27 R CB -0.405 29.886 30.300 -0.016 0.000 0.870 27 R HN 0.217 nan 8.270 nan 0.000 0.445 28 V N 0.932 120.814 119.914 -0.052 0.000 2.358 28 V HA -0.191 3.930 4.120 0.000 0.000 0.246 28 V C 2.461 178.470 176.094 -0.142 0.000 1.047 28 V CA 1.847 64.093 62.300 -0.091 0.000 1.035 28 V CB -0.672 31.110 31.823 -0.068 0.000 0.658 28 V HN 0.363 nan 8.190 nan 0.000 0.452 29 A N -0.445 122.315 122.820 -0.100 0.000 1.940 29 A HA -0.304 4.016 4.320 0.000 0.000 0.219 29 A C 2.262 179.785 177.584 -0.100 0.000 1.176 29 A CA 2.078 54.056 52.037 -0.099 0.000 0.631 29 A CB -0.566 18.419 19.000 -0.025 0.000 0.814 29 A HN 0.513 nan 8.150 nan 0.000 0.446 30 Q N -0.100 119.658 119.800 -0.071 0.000 2.084 30 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 30 Q C 2.086 178.017 176.000 -0.115 0.000 0.978 30 Q CA 2.180 57.949 55.803 -0.057 0.000 0.844 30 Q CB -0.329 28.389 28.738 -0.034 0.000 0.898 30 Q HN 0.828 nan 8.270 nan 0.000 0.426 31 Q N -0.128 119.575 119.800 -0.161 0.000 2.084 31 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 31 Q C 2.310 178.086 176.000 -0.374 0.000 0.978 31 Q CA 1.426 57.095 55.803 -0.223 0.000 0.844 31 Q CB -0.091 28.515 28.738 -0.220 0.000 0.898 31 Q HN 0.415 nan 8.270 nan 0.000 0.426 32 I N 0.831 121.106 120.570 -0.491 0.000 2.226 32 I HA -0.281 3.890 4.170 0.000 0.000 0.245 32 I C 2.052 177.869 176.117 -0.500 0.000 1.100 32 I CA 1.401 62.278 61.300 -0.706 0.000 1.374 32 I CB -0.259 37.278 38.000 -0.773 0.000 1.057 32 I HN 0.236 nan 8.210 nan 0.000 0.413 33 D N 0.930 121.166 120.400 -0.274 0.000 2.104 33 D HA -0.198 4.442 4.640 0.000 0.000 0.194 33 D C 2.186 178.375 176.300 -0.184 0.000 0.994 33 D CA 1.635 55.556 54.000 -0.131 0.000 0.830 33 D CB 0.060 40.916 40.800 0.093 0.000 0.959 33 D HN 0.299 nan 8.370 nan 0.000 0.452 34 A N 0.425 123.156 122.820 -0.148 0.000 1.877 34 A HA 0.013 4.333 4.320 0.000 0.000 0.216 34 A C 2.384 179.885 177.584 -0.138 0.000 1.186 34 A CA 2.273 54.243 52.037 -0.112 0.000 0.620 34 A CB -1.159 17.791 19.000 -0.083 0.000 0.822 34 A HN 0.347 nan 8.150 nan 0.000 0.443 35 A N -0.642 122.068 122.820 -0.184 0.000 1.930 35 A HA -0.024 4.296 4.320 0.000 0.000 0.217 35 A C 2.380 179.884 177.584 -0.134 0.000 1.175 35 A CA 1.932 53.903 52.037 -0.111 0.000 0.627 35 A CB -0.724 18.229 19.000 -0.078 0.000 0.815 35 A HN 0.458 nan 8.150 nan 0.000 0.443 36 S N -0.414 115.106 115.700 -0.301 0.000 2.423 36 S HA -0.092 4.378 4.470 0.000 0.000 0.231 36 S C 1.901 176.313 174.600 -0.313 0.000 1.014 36 S CA 1.249 59.189 58.200 -0.432 0.000 0.965 36 S CB -0.196 62.323 63.200 -1.136 0.000 0.785 36 S HN 0.633 nan 8.310 nan 0.000 0.495 37 R N 0.478 120.828 120.500 -0.250 0.000 2.246 37 R HA 0.148 4.488 4.340 0.000 0.000 0.199 37 R C 1.330 177.580 176.300 -0.084 0.000 0.984 37 R CA 0.598 56.604 56.100 -0.157 0.000 1.015 37 R CB 0.043 30.260 30.300 -0.139 0.000 0.930 37 R HN 0.296 nan 8.270 nan 0.000 0.475 38 D N -0.366 119.993 120.400 -0.069 0.000 2.502 38 D HA -0.055 4.585 4.640 0.000 0.000 0.271 38 D C 1.646 177.944 176.300 -0.003 0.000 1.228 38 D CA 1.458 55.443 54.000 -0.026 0.000 1.032 38 D CB -0.189 40.603 40.800 -0.013 0.000 0.925 38 D HN -0.022 nan 8.370 nan 0.000 0.248 39 T N -3.056 111.519 114.554 0.035 0.000 2.995 39 T HA 0.232 4.583 4.350 0.000 0.000 0.269 39 T C 1.570 176.339 174.700 0.115 0.000 1.091 39 T CA 1.278 63.432 62.100 0.091 0.000 1.128 39 T CB -0.102 68.854 68.868 0.147 0.000 0.891 39 T HN 0.616 nan 8.240 nan 0.000 0.492 40 G N 0.338 109.154 108.800 0.027 0.000 2.176 40 G HA2 -0.130 3.830 3.960 0.000 0.000 0.232 40 G HA3 -0.130 3.830 3.960 0.000 0.000 0.232 40 G C -0.140 174.593 174.900 -0.278 0.000 0.986 40 G CA -0.138 44.887 45.100 -0.124 0.000 0.643 40 G HN 0.557 nan 8.290 nan 0.000 0.522 41 F N -0.011 119.927 119.950 -0.020 0.000 2.563 41 F HA 0.817 5.344 4.527 -0.000 0.000 0.316 41 F C 0.129 175.960 175.800 0.052 0.000 1.076 41 F CA -1.078 56.879 58.000 -0.073 0.000 0.921 41 F CB 1.889 40.797 39.000 -0.152 0.000 1.209 41 F HN 0.251 nan 8.300 nan 0.000 0.462 42 F N -0.224 119.743 119.950 0.029 0.000 2.668 42 F HA 0.634 5.161 4.527 -0.000 0.000 0.309 42 F C -2.246 173.525 175.800 -0.047 0.000 1.117 42 F CA -1.742 56.262 58.000 0.007 0.000 0.951 42 F CB 1.026 40.023 39.000 -0.004 0.000 1.323 42 F HN 0.323 nan 8.300 nan 0.000 0.451 43 Y N 1.848 122.307 120.300 0.265 0.000 2.326 43 Y HA 0.650 5.200 4.550 0.001 0.000 0.337 43 Y C 0.372 176.474 175.900 0.336 0.000 1.023 43 Y CA -0.700 57.503 58.100 0.171 0.000 1.143 43 Y CB 1.779 40.327 38.460 0.146 0.000 1.183 43 Y HN 0.955 nan 8.280 nan 0.000 0.485 44 A N 4.479 127.555 122.820 0.427 0.000 2.347 44 A HA 0.569 4.889 4.320 0.000 0.000 0.287 44 A C -0.333 177.572 177.584 0.535 0.000 1.199 44 A CA -0.441 51.894 52.037 0.496 0.000 0.851 44 A CB -0.437 18.804 19.000 0.402 0.000 1.118 44 A HN 0.646 nan 8.150 nan 0.000 0.525 45 V N 0.815 120.976 119.914 0.412 0.000 3.019 45 V HA 0.604 4.724 4.120 0.000 0.000 0.317 45 V C 0.262 176.465 176.094 0.183 0.000 1.094 45 V CA -1.011 61.470 62.300 0.301 0.000 1.000 45 V CB 1.443 33.377 31.823 0.185 0.000 1.060 45 V HN 0.924 nan 8.190 nan 0.000 0.443 46 N N 0.947 119.640 118.700 -0.012 0.000 2.740 46 N HA -0.232 4.508 4.740 0.000 0.000 0.248 46 N C 0.566 176.097 175.510 0.035 0.000 1.062 46 N CA 1.409 54.435 53.050 -0.041 0.000 0.704 46 N CB -1.323 37.189 38.487 0.041 0.000 0.968 46 N HN 1.228 nan 8.380 nan 0.000 0.547 47 H N -2.535 116.671 119.070 0.227 0.000 2.551 47 H HA 0.367 4.923 4.556 -0.000 0.000 0.266 47 H C 1.731 177.135 175.328 0.128 0.000 0.964 47 H CA 0.979 57.198 56.048 0.285 0.000 1.180 47 H CB 0.022 29.987 29.762 0.338 0.000 1.408 47 H HN 0.329 nan 8.280 nan 0.000 0.563 48 G N 0.514 109.302 108.800 -0.021 0.000 2.184 48 G HA2 -0.302 3.658 3.960 0.000 0.000 0.264 48 G HA3 -0.302 3.658 3.960 0.000 0.000 0.264 48 G C 0.142 175.137 174.900 0.158 0.000 0.975 48 G CA 0.387 45.480 45.100 -0.012 0.000 0.642 48 G HN 0.456 nan 8.290 nan 0.000 0.536 49 I N 0.808 121.671 120.570 0.489 0.000 2.385 49 I HA 0.224 4.394 4.170 0.000 0.000 0.294 49 I C 0.316 176.656 176.117 0.371 0.000 0.988 49 I CA -0.924 60.617 61.300 0.401 0.000 1.265 49 I CB 1.312 39.576 38.000 0.440 0.000 1.388 49 I HN 0.034 nan 8.210 nan 0.000 0.480 50 N N 5.653 124.500 118.700 0.246 0.000 2.508 50 N HA 0.043 4.783 4.740 0.000 0.000 0.253 50 N C 0.729 176.328 175.510 0.148 0.000 1.145 50 N CA -0.189 52.969 53.050 0.179 0.000 0.973 50 N CB 0.870 39.443 38.487 0.144 0.000 1.305 50 N HN 0.538 nan 8.380 nan 0.000 0.506 51 V N 1.180 121.161 119.914 0.113 0.000 2.719 51 V HA -0.065 4.055 4.120 0.000 0.000 0.252 51 V C 2.116 178.087 176.094 -0.205 0.000 1.065 51 V CA 0.911 63.131 62.300 -0.134 0.000 1.086 51 V CB -0.466 31.238 31.823 -0.198 0.000 0.700 51 V HN 0.495 nan 8.190 nan 0.000 0.467 52 Q N 1.480 121.254 119.800 -0.044 0.000 2.084 52 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 52 Q C 2.475 178.437 176.000 -0.062 0.000 0.978 52 Q CA 2.328 58.109 55.803 -0.036 0.000 0.844 52 Q CB -0.239 28.506 28.738 0.011 0.000 0.898 52 Q HN 0.735 nan 8.270 nan 0.000 0.426 53 R N -0.017 120.465 120.500 -0.029 0.000 2.081 53 R HA -0.153 4.187 4.340 0.000 0.000 0.235 53 R C 2.546 178.774 176.300 -0.119 0.000 1.131 53 R CA 1.271 57.340 56.100 -0.051 0.000 0.960 53 R CB -0.374 29.953 30.300 0.044 0.000 0.856 53 R HN 0.287 nan 8.270 nan 0.000 0.436 54 L N 0.343 121.557 121.223 -0.016 0.000 2.013 54 L HA -0.187 4.153 4.340 0.000 0.000 0.212 54 L C 2.263 179.023 176.870 -0.184 0.000 1.073 54 L CA 2.426 57.243 54.840 -0.039 0.000 0.753 54 L CB -0.980 40.908 42.059 -0.284 0.000 0.890 54 L HN 0.175 nan 8.230 nan 0.000 0.432 55 S N -1.440 114.111 115.700 -0.248 0.000 2.382 55 S HA -0.267 4.203 4.470 0.000 0.000 0.228 55 S C 2.033 176.602 174.600 -0.052 0.000 1.027 55 S CA 1.488 59.618 58.200 -0.116 0.000 0.991 55 S CB -0.354 62.816 63.200 -0.049 0.000 0.823 55 S HN 0.706 nan 8.310 nan 0.000 0.469 56 Q N 1.100 120.845 119.800 -0.092 0.000 2.079 56 Q HA 0.005 4.345 4.340 0.000 0.000 0.200 56 Q C 2.000 177.928 176.000 -0.121 0.000 0.974 56 Q CA 1.564 57.317 55.803 -0.083 0.000 0.840 56 Q CB -0.198 28.485 28.738 -0.092 0.000 0.898 56 Q HN 0.296 nan 8.270 nan 0.000 0.430 57 K N -0.513 119.729 120.400 -0.262 0.000 2.097 57 K HA -0.034 4.286 4.320 0.000 0.000 0.205 57 K C 2.115 178.681 176.600 -0.057 0.000 1.050 57 K CA 1.607 57.706 56.287 -0.313 0.000 0.938 57 K CB -0.575 31.328 32.500 -0.995 0.000 0.718 57 K HN 0.275 nan 8.250 nan 0.000 0.442 58 T N 1.531 116.072 114.554 -0.021 0.000 2.777 58 T HA -0.113 4.237 4.350 0.000 0.000 0.266 58 T C 1.927 176.638 174.700 0.019 0.000 1.040 58 T CA 1.308 63.435 62.100 0.045 0.000 1.141 58 T CB 0.014 68.912 68.868 0.050 0.000 0.868 58 T HN 0.287 nan 8.240 nan 0.000 0.444 59 K N 1.076 121.512 120.400 0.061 0.000 2.057 59 K HA -0.136 4.184 4.320 0.000 0.000 0.207 59 K C 2.177 178.816 176.600 0.064 0.000 1.049 59 K CA 1.417 57.764 56.287 0.100 0.000 0.931 59 K CB -0.034 32.510 32.500 0.074 0.000 0.714 59 K HN 0.389 nan 8.250 nan 0.000 0.440 60 E N -0.346 119.875 120.200 0.035 0.000 2.118 60 E HA -0.208 4.142 4.350 0.000 0.000 0.195 60 E C 1.799 178.431 176.600 0.053 0.000 0.992 60 E CA 1.363 57.781 56.400 0.029 0.000 0.804 60 E CB -0.189 29.520 29.700 0.015 0.000 0.741 60 E HN 0.323 nan 8.360 nan 0.000 0.458 61 F N 0.960 120.825 119.950 -0.143 0.000 2.084 61 F HA -0.143 4.383 4.527 -0.001 0.000 0.296 61 F C 2.020 177.731 175.800 -0.149 0.000 1.111 61 F CA 1.870 59.688 58.000 -0.304 0.000 1.224 61 F CB -0.476 38.044 39.000 -0.801 0.000 0.991 61 F HN 0.016 nan 8.300 nan 0.000 0.471 62 H N -0.957 117.984 119.070 -0.215 0.000 2.387 62 H HA -0.154 4.403 4.556 0.001 0.000 0.299 62 H C 1.880 177.079 175.328 -0.215 0.000 1.099 62 H CA 1.473 57.357 56.048 -0.273 0.000 1.315 62 H CB 0.004 29.752 29.762 -0.022 0.000 1.380 62 H HN 0.205 nan 8.280 nan 0.000 0.513 63 M N -0.002 119.603 119.600 0.008 0.000 2.558 63 M HA 0.003 4.483 4.480 0.000 0.000 0.255 63 M C 1.935 178.196 176.300 -0.065 0.000 1.113 63 M CA 0.676 55.964 55.300 -0.020 0.000 1.097 63 M CB -0.222 32.384 32.600 0.011 0.000 1.426 63 M HN 0.246 nan 8.290 nan 0.000 0.488 64 S N -0.983 114.663 115.700 -0.089 0.000 2.505 64 S HA 0.231 4.701 4.470 0.000 0.000 0.216 64 S C 0.739 175.284 174.600 -0.093 0.000 1.018 64 S CA -0.535 57.610 58.200 -0.093 0.000 0.911 64 S CB 0.178 63.311 63.200 -0.112 0.000 0.818 64 S HN 0.406 nan 8.310 nan 0.000 0.497 65 I N 3.984 124.459 120.570 -0.159 0.000 2.692 65 I HA 0.201 4.371 4.170 0.000 0.000 0.284 65 I C 0.396 176.380 176.117 -0.221 0.000 1.159 65 I CA 0.155 61.326 61.300 -0.216 0.000 1.423 65 I CB 1.153 38.772 38.000 -0.636 0.000 1.380 65 I HN 0.418 nan 8.210 nan 0.000 0.580 66 T N 3.812 118.264 114.554 -0.171 0.000 2.936 66 T HA 0.480 4.831 4.350 0.000 0.000 0.282 66 T C -1.945 172.635 174.700 -0.199 0.000 1.003 66 T CA -1.683 60.328 62.100 -0.149 0.000 1.005 66 T CB 1.389 70.211 68.868 -0.078 0.000 1.097 66 T HN 0.370 nan 8.240 nan 0.000 0.532 67 P HA -0.102 nan 4.420 nan 0.000 0.216 67 P C 1.412 178.646 177.300 -0.109 0.000 1.150 67 P CA 1.041 64.023 63.100 -0.197 0.000 0.837 67 P CB 0.101 31.747 31.700 -0.090 0.000 0.786 68 E N 0.420 120.632 120.200 0.019 0.000 2.058 68 E HA -0.236 4.114 4.350 0.000 0.000 0.194 68 E C 1.800 178.451 176.600 0.084 0.000 0.997 68 E CA 1.292 57.763 56.400 0.119 0.000 0.801 68 E CB -0.244 29.504 29.700 0.081 0.000 0.746 68 E HN 0.293 nan 8.360 nan 0.000 0.450 69 E N 0.360 120.551 120.200 -0.015 0.000 2.110 69 E HA -0.177 4.174 4.350 0.000 0.000 0.193 69 E C 2.151 178.686 176.600 -0.108 0.000 0.988 69 E CA 1.048 57.432 56.400 -0.027 0.000 0.804 69 E CB 0.011 29.680 29.700 -0.051 0.000 0.745 69 E HN 0.219 nan 8.360 nan 0.000 0.458 70 K N 0.182 120.391 120.400 -0.317 0.000 2.057 70 K HA -0.163 4.157 4.320 0.000 0.000 0.207 70 K C 1.860 178.354 176.600 -0.176 0.000 1.049 70 K CA 1.473 57.459 56.287 -0.502 0.000 0.931 70 K CB -0.217 31.800 32.500 -0.804 0.000 0.714 70 K HN 0.235 nan 8.250 nan 0.000 0.440 71 W N 1.830 123.114 121.300 -0.026 0.000 2.358 71 W HA -0.165 4.495 4.660 0.001 0.000 0.303 71 W C 1.711 178.307 176.519 0.129 0.000 1.208 71 W CA 0.388 57.755 57.345 0.038 0.000 1.274 71 W CB -0.100 29.366 29.460 0.009 0.000 1.138 71 W HN 0.084 nan 8.180 nan 0.000 0.515 72 D N -0.197 120.412 120.400 0.348 0.000 2.264 72 D HA -0.072 4.568 4.640 0.000 0.000 0.208 72 D C 1.792 178.302 176.300 0.350 0.000 0.966 72 D CA 1.150 55.353 54.000 0.337 0.000 0.864 72 D CB -0.287 40.643 40.800 0.217 0.000 0.933 72 D HN 0.233 nan 8.370 nan 0.000 0.499 73 L N -0.100 121.300 121.223 0.294 0.000 2.693 73 L HA 0.317 4.657 4.340 0.000 0.000 0.235 73 L C 0.777 177.865 176.870 0.362 0.000 1.127 73 L CA -0.359 54.652 54.840 0.285 0.000 0.914 73 L CB 0.280 42.529 42.059 0.317 0.000 1.193 73 L HN -0.167 nan 8.230 nan 0.000 0.502 74 A N 1.559 124.640 122.820 0.434 0.000 2.498 74 A HA 0.287 4.607 4.320 0.000 0.000 0.239 74 A C 0.542 178.372 177.584 0.409 0.000 1.068 74 A CA -0.342 51.938 52.037 0.405 0.000 0.766 74 A CB -0.106 19.126 19.000 0.387 0.000 1.003 74 A HN 0.338 nan 8.150 nan 0.000 0.497 75 I N -0.189 120.528 120.570 0.246 0.000 3.138 75 I HA 0.236 4.407 4.170 0.000 0.000 0.288 75 I C 1.512 177.721 176.117 0.153 0.000 1.148 75 I CA -0.449 60.922 61.300 0.119 0.000 1.315 75 I CB 0.397 38.303 38.000 -0.157 0.000 1.426 75 I HN 0.904 nan 8.210 nan 0.000 0.615 76 R N 2.322 122.868 120.500 0.076 0.000 2.127 76 R HA -0.165 4.175 4.340 0.000 0.000 0.238 76 R C 2.006 178.290 176.300 -0.027 0.000 1.134 76 R CA 1.776 57.904 56.100 0.046 0.000 0.975 76 R CB -0.480 29.832 30.300 0.021 0.000 0.865 76 R HN 0.919 nan 8.270 nan 0.000 0.447 77 A N -0.244 122.500 122.820 -0.127 0.000 2.024 77 A HA -0.164 4.156 4.320 0.000 0.000 0.220 77 A C 1.339 178.694 177.584 -0.382 0.000 1.164 77 A CA 1.199 53.056 52.037 -0.300 0.000 0.643 77 A CB -0.409 18.308 19.000 -0.471 0.000 0.806 77 A HN 0.569 nan 8.150 nan 0.000 0.451 78 Y N -2.142 118.175 120.300 0.029 0.000 2.498 78 Y HA 0.242 4.793 4.550 0.001 0.000 0.259 78 Y C 0.725 176.751 175.900 0.210 0.000 1.086 78 Y CA 0.193 58.376 58.100 0.138 0.000 1.287 78 Y CB 0.600 39.142 38.460 0.137 0.000 1.146 78 Y HN 0.321 nan 8.280 nan 0.000 0.523 79 N N 0.410 119.247 118.700 0.228 0.000 2.558 79 N HA 0.133 4.873 4.740 0.000 0.000 0.285 79 N C -0.187 175.300 175.510 -0.038 0.000 1.112 79 N CA -0.198 52.893 53.050 0.068 0.000 0.857 79 N CB 1.084 39.574 38.487 0.005 0.000 1.376 79 N HN 0.021 nan 8.380 nan 0.000 0.526 80 K N 1.334 121.705 120.400 -0.049 0.000 2.360 80 K HA -0.063 4.258 4.320 0.000 0.000 0.201 80 K C 0.609 177.184 176.600 -0.041 0.000 1.046 80 K CA 0.991 57.255 56.287 -0.039 0.000 0.945 80 K CB 0.403 32.878 32.500 -0.041 0.000 0.750 80 K HN 0.620 nan 8.250 nan 0.000 0.464 81 E N -0.122 120.013 120.200 -0.108 0.000 2.274 81 E HA -0.110 4.240 4.350 0.000 0.000 0.194 81 E C 0.107 176.771 176.600 0.106 0.000 0.996 81 E CA 0.675 57.043 56.400 -0.053 0.000 0.840 81 E CB 0.007 29.636 29.700 -0.118 0.000 0.772 81 E HN 0.513 nan 8.360 nan 0.000 0.491 82 H N 0.893 119.994 119.070 0.051 0.000 2.483 82 H HA 0.151 4.707 4.556 0.000 0.000 0.224 82 H C 0.898 176.246 175.328 0.033 0.000 1.690 82 H CA -0.733 55.347 56.048 0.052 0.000 1.217 82 H CB 0.441 30.250 29.762 0.079 0.000 1.619 82 H HN 0.016 nan 8.280 nan 0.000 0.528 83 Q N 0.555 120.434 119.800 0.131 0.000 2.234 83 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 83 Q C 0.837 176.869 176.000 0.053 0.000 0.980 83 Q CA 1.095 56.939 55.803 0.069 0.000 0.869 83 Q CB 0.188 28.953 28.738 0.045 0.000 0.912 83 Q HN 0.673 nan 8.270 nan 0.000 0.436 84 D N 0.460 120.895 120.400 0.057 0.000 2.347 84 D HA -0.045 4.595 4.640 0.000 0.000 0.215 84 D C 0.143 176.461 176.300 0.030 0.000 0.976 84 D CA 0.493 54.513 54.000 0.033 0.000 0.884 84 D CB 0.136 40.950 40.800 0.024 0.000 0.915 84 D HN 0.301 nan 8.370 nan 0.000 0.526 85 Q N 0.807 120.636 119.800 0.048 0.000 2.566 85 Q HA 0.202 4.543 4.340 0.000 0.000 0.221 85 Q C 0.750 176.763 176.000 0.021 0.000 1.195 85 Q CA -0.258 55.568 55.803 0.038 0.000 0.967 85 Q CB 1.529 30.303 28.738 0.059 0.000 1.337 85 Q HN -0.017 nan 8.270 nan 0.000 0.553 86 V N 1.488 121.407 119.914 0.010 0.000 2.575 86 V HA -0.086 4.034 4.120 0.000 0.000 0.242 86 V C 1.773 177.868 176.094 0.002 0.000 1.045 86 V CA 1.363 63.658 62.300 -0.009 0.000 1.065 86 V CB 0.025 31.846 31.823 -0.004 0.000 0.717 86 V HN 0.567 nan 8.190 nan 0.000 0.467 87 R N 0.068 120.590 120.500 0.037 0.000 2.119 87 R HA 0.433 4.773 4.340 0.000 0.000 0.202 87 R C 0.962 177.342 176.300 0.133 0.000 1.114 87 R CA 0.695 56.851 56.100 0.094 0.000 1.089 87 R CB 0.056 30.391 30.300 0.059 0.000 1.000 87 R HN 0.392 nan 8.270 nan 0.000 0.487 88 A N 0.982 123.830 122.820 0.046 0.000 2.309 88 A HA 0.639 4.959 4.320 0.000 0.000 0.298 88 A C 0.206 177.772 177.584 -0.030 0.000 1.165 88 A CA 0.349 52.363 52.037 -0.037 0.000 0.821 88 A CB 0.780 19.726 19.000 -0.089 0.000 1.102 88 A HN 0.457 nan 8.150 nan 0.000 0.500 89 G N -0.119 108.611 108.800 -0.116 0.000 2.293 89 G HA2 0.199 4.160 3.960 0.000 0.000 0.282 89 G HA3 0.199 4.160 3.960 0.000 0.000 0.282 89 G C -1.245 173.834 174.900 0.299 0.000 1.299 89 G CA -0.631 44.511 45.100 0.070 0.000 1.018 89 G HN 1.049 nan 8.290 nan 0.000 0.478 90 Y N 0.314 120.824 120.300 0.351 0.000 2.308 90 Y HA 0.667 5.216 4.550 -0.001 0.000 0.329 90 Y C -0.478 175.584 175.900 0.270 0.000 1.111 90 Y CA -0.265 58.069 58.100 0.391 0.000 1.179 90 Y CB 1.132 39.746 38.460 0.257 0.000 1.201 90 Y HN 0.441 nan 8.280 nan 0.000 0.483 91 Y N 6.073 126.209 120.300 -0.272 0.000 2.491 91 Y HA 0.328 4.879 4.550 0.001 0.000 0.334 91 Y C -0.771 174.837 175.900 -0.487 0.000 0.969 91 Y CA -1.331 56.617 58.100 -0.252 0.000 1.241 91 Y CB 0.206 38.602 38.460 -0.106 0.000 1.105 91 Y HN 0.421 nan 8.280 nan 0.000 0.503 92 L N 2.514 123.219 121.223 -0.863 0.000 2.436 92 L HA 0.319 4.659 4.340 0.000 0.000 0.265 92 L C 0.817 177.460 176.870 -0.379 0.000 1.168 92 L CA 0.046 54.539 54.840 -0.579 0.000 0.815 92 L CB 0.663 42.221 42.059 -0.835 0.000 1.109 92 L HN 0.665 nan 8.230 nan 0.000 0.462 93 S N 2.062 117.646 115.700 -0.193 0.000 2.645 93 S HA 0.672 5.142 4.470 0.000 0.000 0.266 93 S C -0.177 174.374 174.600 -0.082 0.000 1.258 93 S CA -0.636 57.500 58.200 -0.107 0.000 0.990 93 S CB 0.710 63.851 63.200 -0.098 0.000 0.967 93 S HN 0.399 nan 8.310 nan 0.000 0.556 94 I N 1.423 121.981 120.570 -0.021 0.000 2.563 94 I HA 0.317 4.487 4.170 0.000 0.000 0.276 94 I C -2.742 173.368 176.117 -0.012 0.000 1.074 94 I CA -2.336 58.970 61.300 0.011 0.000 1.124 94 I CB 1.570 39.612 38.000 0.069 0.000 1.225 94 I HN 0.389 nan 8.210 nan 0.000 0.482 95 P HA 0.019 nan 4.420 nan 0.000 0.261 95 P C 1.071 178.351 177.300 -0.034 0.000 1.173 95 P CA 1.024 64.095 63.100 -0.048 0.000 0.760 95 P CB 0.615 32.288 31.700 -0.045 0.000 0.783 96 G N 2.654 111.421 108.800 -0.054 0.000 2.253 96 G HA2 -0.257 3.703 3.960 0.000 0.000 0.251 96 G HA3 -0.257 3.703 3.960 0.000 0.000 0.251 96 G C 1.024 175.910 174.900 -0.023 0.000 0.998 96 G CA 0.266 45.343 45.100 -0.038 0.000 0.621 96 G HN 0.512 nan 8.290 nan 0.000 0.524 97 K N -0.624 119.769 120.400 -0.013 0.000 2.556 97 K HA 0.241 4.561 4.320 0.000 0.000 0.201 97 K C 0.647 177.263 176.600 0.027 0.000 1.423 97 K CA 0.728 57.022 56.287 0.010 0.000 1.010 97 K CB 1.011 33.527 32.500 0.026 0.000 1.409 97 K HN 0.429 nan 8.250 nan 0.000 0.538 98 K N 0.488 120.900 120.400 0.020 0.000 2.565 98 K HA 0.490 4.810 4.320 0.000 0.000 0.249 98 K C -0.137 176.465 176.600 0.004 0.000 0.958 98 K CA -0.065 56.249 56.287 0.046 0.000 0.806 98 K CB 1.875 34.421 32.500 0.077 0.000 1.194 98 K HN -0.072 nan 8.250 nan 0.000 0.434 99 A N 4.022 126.858 122.820 0.025 0.000 1.911 99 A HA 0.081 4.401 4.320 0.000 0.000 0.212 99 A C 0.606 178.166 177.584 -0.040 0.000 1.189 99 A CA 0.397 52.413 52.037 -0.035 0.000 0.639 99 A CB 0.068 19.069 19.000 0.002 0.000 0.839 99 A HN 0.444 nan 8.150 nan 0.000 0.449 100 V N 1.666 121.556 119.914 -0.040 0.000 2.843 100 V HA 0.324 4.444 4.120 0.000 0.000 0.305 100 V C -0.150 175.820 176.094 -0.206 0.000 1.065 100 V CA 0.266 62.414 62.300 -0.254 0.000 1.116 100 V CB 0.833 32.409 31.823 -0.411 0.000 0.968 100 V HN 0.722 nan 8.190 nan 0.000 0.487 101 E N 4.632 124.665 120.200 -0.278 0.000 2.413 101 E HA 0.801 5.151 4.350 0.000 0.000 0.277 101 E C -1.281 175.120 176.600 -0.331 0.000 0.958 101 E CA -0.769 55.489 56.400 -0.236 0.000 0.779 101 E CB 2.291 31.920 29.700 -0.119 0.000 1.278 101 E HN 0.751 nan 8.360 nan 0.000 0.456 102 S N 0.675 116.114 115.700 -0.435 0.000 2.636 102 S HA 0.671 5.142 4.470 0.000 0.000 0.268 102 S C -1.595 172.721 174.600 -0.472 0.000 1.159 102 S CA -1.010 56.982 58.200 -0.345 0.000 0.815 102 S CB 1.261 64.257 63.200 -0.339 0.000 1.130 102 S HN 0.591 nan 8.310 nan 0.000 0.471 103 F N 1.081 120.903 119.950 -0.213 0.000 2.536 103 F HA 0.695 5.222 4.527 0.001 0.000 0.322 103 F C -0.530 175.294 175.800 0.041 0.000 1.144 103 F CA -0.836 57.154 58.000 -0.017 0.000 0.924 103 F CB 1.419 40.631 39.000 0.354 0.000 1.181 103 F HN 1.066 nan 8.300 nan 0.000 0.438 104 C N 7.961 126.931 119.300 -0.550 0.000 2.411 104 C HA 0.859 5.319 4.460 0.000 0.000 0.330 104 C C -1.198 173.462 174.990 -0.549 0.000 1.224 104 C CA -0.399 58.368 59.018 -0.419 0.000 1.770 104 C CB -0.143 27.438 27.740 -0.264 0.000 2.297 104 C HN 0.857 nan 8.230 nan 0.000 0.507 105 Y N 3.983 124.041 120.300 -0.403 0.000 2.553 105 Y HA 0.817 5.367 4.550 0.000 0.000 0.347 105 Y C -1.092 174.771 175.900 -0.062 0.000 1.019 105 Y CA -1.362 56.530 58.100 -0.347 0.000 1.032 105 Y CB 0.619 38.826 38.460 -0.421 0.000 1.284 105 Y HN 0.598 nan 8.280 nan 0.000 0.466 106 L N 1.097 122.336 121.223 0.027 0.000 2.391 106 L HA 0.428 4.769 4.340 0.000 0.000 0.266 106 L C 0.042 176.705 176.870 -0.346 0.000 1.035 106 L CA -1.568 53.259 54.840 -0.021 0.000 0.877 106 L CB 0.700 42.798 42.059 0.066 0.000 1.504 106 L HN 0.733 nan 8.230 nan 0.000 0.503 107 N N 1.319 119.628 118.700 -0.651 0.000 2.301 107 N HA -0.054 4.687 4.740 0.000 0.000 0.267 107 N C -1.967 173.092 175.510 -0.752 0.000 1.304 107 N CA -0.676 51.699 53.050 -1.126 0.000 0.851 107 N CB 1.043 38.692 38.487 -1.397 0.000 1.070 107 N HN 0.245 nan 8.380 nan 0.000 0.483 108 P HA -0.036 nan 4.420 nan 0.000 0.225 108 P C 0.432 177.729 177.300 -0.006 0.000 1.148 108 P CA 0.852 63.851 63.100 -0.168 0.000 0.779 108 P CB 0.287 31.930 31.700 -0.096 0.000 0.780 109 N N -1.284 117.407 118.700 -0.015 0.000 2.515 109 N HA -0.017 4.723 4.740 0.000 0.000 0.185 109 N C -0.042 175.609 175.510 0.235 0.000 1.109 109 N CA 0.494 53.620 53.050 0.125 0.000 0.903 109 N CB -0.334 38.257 38.487 0.174 0.000 0.969 109 N HN 0.116 nan 8.380 nan 0.000 0.450 110 F N 2.058 121.993 119.950 -0.025 0.000 2.651 110 F HA 0.129 4.657 4.527 0.001 0.000 0.347 110 F C 1.335 177.150 175.800 0.025 0.000 1.284 110 F CA -0.986 56.944 58.000 -0.118 0.000 1.175 110 F CB -1.228 37.691 39.000 -0.135 0.000 1.542 110 F HN -0.208 nan 8.300 nan 0.000 0.661 111 T N -0.506 114.214 114.554 0.277 0.000 2.897 111 T HA 0.377 4.727 4.350 0.000 0.000 0.278 111 T C -1.758 173.042 174.700 0.168 0.000 0.981 111 T CA -2.116 60.102 62.100 0.196 0.000 0.973 111 T CB 1.818 70.787 68.868 0.168 0.000 1.092 111 T HN 0.011 nan 8.240 nan 0.000 0.543 112 P HA -0.093 nan 4.420 nan 0.000 0.217 112 P C 0.929 178.277 177.300 0.081 0.000 1.148 112 P CA 1.174 64.326 63.100 0.087 0.000 0.828 112 P CB -0.109 31.633 31.700 0.069 0.000 0.783 113 D N -3.284 117.169 120.400 0.089 0.000 2.340 113 D HA -0.108 4.532 4.640 0.000 0.000 0.220 113 D C 0.720 177.067 176.300 0.078 0.000 1.039 113 D CA 0.052 54.091 54.000 0.063 0.000 0.866 113 D CB -1.326 39.500 40.800 0.044 0.000 0.913 113 D HN 0.219 nan 8.370 nan 0.000 0.523 114 H N 1.343 120.434 119.070 0.034 0.000 2.928 114 H HA 0.039 4.595 4.556 0.000 0.000 0.338 114 H C -1.564 173.743 175.328 -0.035 0.000 1.047 114 H CA -0.901 55.166 56.048 0.032 0.000 1.435 114 H CB 1.577 31.396 29.762 0.096 0.000 1.428 114 H HN -0.158 nan 8.280 nan 0.000 0.590 115 P HA -0.129 nan 4.420 nan 0.000 0.216 115 P C 1.435 178.698 177.300 -0.062 0.000 1.150 115 P CA 1.146 64.169 63.100 -0.127 0.000 0.837 115 P CB 0.342 31.926 31.700 -0.195 0.000 0.786 116 R N -0.998 119.537 120.500 0.057 0.000 2.153 116 R HA 0.062 4.402 4.340 0.000 0.000 0.218 116 R C 2.048 178.160 176.300 -0.314 0.000 1.072 116 R CA 0.800 56.713 56.100 -0.312 0.000 0.990 116 R CB -1.031 28.774 30.300 -0.825 0.000 0.889 116 R HN 0.259 nan 8.270 nan 0.000 0.452 117 I N 1.143 121.635 120.570 -0.130 0.000 2.353 117 I HA -0.172 3.998 4.170 0.000 0.000 0.248 117 I C 2.231 178.310 176.117 -0.063 0.000 1.119 117 I CA 1.052 62.290 61.300 -0.104 0.000 1.417 117 I CB -0.830 37.159 38.000 -0.019 0.000 1.078 117 I HN 0.106 nan 8.210 nan 0.000 0.421 118 Q N 0.685 120.463 119.800 -0.037 0.000 2.124 118 Q HA -0.070 4.270 4.340 0.000 0.000 0.202 118 Q C 2.244 178.208 176.000 -0.059 0.000 0.977 118 Q CA 1.682 57.463 55.803 -0.036 0.000 0.850 118 Q CB -0.246 28.474 28.738 -0.029 0.000 0.901 118 Q HN 0.508 nan 8.270 nan 0.000 0.429 119 A N 0.613 123.377 122.820 -0.094 0.000 2.206 119 A HA -0.042 4.278 4.320 0.000 0.000 0.211 119 A C 0.499 178.015 177.584 -0.112 0.000 1.158 119 A CA 0.329 52.304 52.037 -0.103 0.000 0.761 119 A CB -0.072 18.849 19.000 -0.131 0.000 0.801 119 A HN 0.374 nan 8.150 nan 0.000 0.473 120 K N 0.146 120.474 120.400 -0.121 0.000 3.125 120 K HA -0.115 4.205 4.320 0.000 0.000 0.268 120 K C -0.652 175.869 176.600 -0.131 0.000 1.078 120 K CA 0.776 57.001 56.287 -0.102 0.000 0.775 120 K CB -2.484 29.981 32.500 -0.058 0.000 1.253 120 K HN 0.493 nan 8.250 nan 0.000 0.486 121 T N 2.190 116.603 114.554 -0.234 0.000 2.870 121 T HA 0.201 4.551 4.350 0.000 0.000 0.300 121 T C -2.117 172.500 174.700 -0.137 0.000 0.989 121 T CA -1.055 60.862 62.100 -0.305 0.000 1.139 121 T CB 0.739 69.219 68.868 -0.646 0.000 0.920 121 T HN -0.014 nan 8.240 nan 0.000 0.537 122 P HA 0.054 nan 4.420 nan 0.000 0.266 122 P C 0.991 178.342 177.300 0.086 0.000 1.193 122 P CA 0.647 63.765 63.100 0.030 0.000 0.770 122 P CB 0.218 31.976 31.700 0.098 0.000 0.836 123 T N -1.719 112.860 114.554 0.042 0.000 6.424 123 T HA -0.248 4.102 4.350 0.000 0.000 0.279 123 T C 0.045 174.647 174.700 -0.165 0.000 2.176 123 T CA 0.941 63.027 62.100 -0.023 0.000 3.628 123 T CB -2.895 65.986 68.868 0.022 0.000 1.165 123 T HN 0.609 nan 8.240 nan 0.000 1.080 124 H N 2.015 120.988 119.070 -0.162 0.000 2.488 124 H HA 0.836 5.392 4.556 0.000 0.000 0.322 124 H C 0.201 175.401 175.328 -0.213 0.000 1.078 124 H CA -0.299 55.523 56.048 -0.376 0.000 1.260 124 H CB 1.171 30.498 29.762 -0.725 0.000 1.425 124 H HN 0.603 nan 8.280 nan 0.000 0.471 125 E N 1.330 121.548 120.200 0.030 0.000 2.383 125 E HA 0.359 4.709 4.350 0.000 0.000 0.275 125 E C -1.020 175.663 176.600 0.137 0.000 0.918 125 E CA -1.046 55.390 56.400 0.060 0.000 0.764 125 E CB 2.827 32.560 29.700 0.054 0.000 1.252 125 E HN 0.196 nan 8.360 nan 0.000 0.449 126 V N 2.811 122.780 119.914 0.093 0.000 2.461 126 V HA 0.107 4.227 4.120 0.000 0.000 0.275 126 V C 0.198 176.335 176.094 0.072 0.000 1.047 126 V CA -0.786 61.586 62.300 0.120 0.000 0.955 126 V CB 0.539 32.424 31.823 0.103 0.000 0.988 126 V HN 0.568 nan 8.190 nan 0.000 0.471 127 N N 2.802 121.547 118.700 0.075 0.000 2.395 127 N HA 0.149 4.889 4.740 0.000 0.000 0.246 127 N C -0.224 175.188 175.510 -0.164 0.000 1.246 127 N CA -0.008 52.981 53.050 -0.101 0.000 0.879 127 N CB 1.292 39.715 38.487 -0.106 0.000 1.098 127 N HN 0.649 nan 8.380 nan 0.000 0.444 128 V N -0.958 118.763 119.914 -0.322 0.000 2.483 128 V HA 0.740 4.860 4.120 0.000 0.000 0.295 128 V C -0.868 175.042 176.094 -0.308 0.000 1.035 128 V CA -0.903 61.300 62.300 -0.162 0.000 0.896 128 V CB 0.903 32.709 31.823 -0.028 0.000 0.986 128 V HN 0.551 nan 8.190 nan 0.000 0.447 129 W N 3.088 124.525 121.300 0.227 0.000 2.864 129 W HA 0.739 5.401 4.660 0.002 0.000 0.343 129 W C -2.199 174.409 176.519 0.148 0.000 1.109 129 W CA -1.744 55.726 57.345 0.207 0.000 1.192 129 W CB 1.626 31.156 29.460 0.117 0.000 1.426 129 W HN 0.500 nan 8.180 nan 0.000 0.529 130 P HA 0.056 nan 4.420 nan 0.000 0.273 130 P C -0.402 177.066 177.300 0.280 0.000 1.250 130 P CA -0.098 63.141 63.100 0.232 0.000 0.793 130 P CB 0.776 32.499 31.700 0.038 0.000 1.011 131 D N 0.704 121.253 120.400 0.250 0.000 2.458 131 D HA -0.039 4.601 4.640 0.000 0.000 0.243 131 D C 1.231 177.656 176.300 0.208 0.000 1.146 131 D CA 0.199 54.318 54.000 0.199 0.000 0.877 131 D CB 0.604 41.492 40.800 0.147 0.000 1.176 131 D HN 0.461 nan 8.370 nan 0.000 0.461 132 E N 1.295 121.583 120.200 0.148 0.000 2.110 132 E HA -0.203 4.147 4.350 0.000 0.000 0.193 132 E C 1.670 178.325 176.600 0.092 0.000 0.988 132 E CA 1.984 58.455 56.400 0.119 0.000 0.804 132 E CB -0.121 29.617 29.700 0.064 0.000 0.745 132 E HN 0.570 nan 8.360 nan 0.000 0.458 133 T N -1.817 112.776 114.554 0.064 0.000 2.915 133 T HA -0.073 4.277 4.350 0.000 0.000 0.269 133 T C 1.727 176.425 174.700 -0.003 0.000 1.071 133 T CA 1.189 63.306 62.100 0.028 0.000 1.132 133 T CB -0.171 68.709 68.868 0.021 0.000 0.878 133 T HN 0.113 nan 8.240 nan 0.000 0.479 134 K N 0.082 120.483 120.400 0.000 0.000 2.243 134 K HA 0.045 4.365 4.320 0.000 0.000 0.201 134 K C 0.548 176.914 176.600 -0.390 0.000 1.051 134 K CA 0.666 56.865 56.287 -0.148 0.000 0.970 134 K CB 0.164 32.609 32.500 -0.092 0.000 0.755 134 K HN 0.520 nan 8.250 nan 0.000 0.465 135 H N 0.624 119.725 119.070 0.051 0.000 2.379 135 H HA 0.205 4.761 4.556 -0.000 0.000 0.229 135 H C -2.631 172.760 175.328 0.106 0.000 1.423 135 H CA -2.161 53.931 56.048 0.074 0.000 1.375 135 H CB 0.648 30.472 29.762 0.103 0.000 1.592 135 H HN 0.011 nan 8.280 nan 0.000 0.507 136 P HA -0.010 nan 4.420 nan 0.000 0.261 136 P C 1.275 178.637 177.300 0.104 0.000 1.183 136 P CA 1.208 64.358 63.100 0.083 0.000 0.761 136 P CB 0.616 32.336 31.700 0.034 0.000 0.785 137 G N 2.945 111.794 108.800 0.082 0.000 2.205 137 G HA2 -0.392 3.568 3.960 0.000 0.000 0.261 137 G HA3 -0.392 3.568 3.960 0.000 0.000 0.261 137 G C 0.641 175.597 174.900 0.094 0.000 0.980 137 G CA 0.294 45.432 45.100 0.064 0.000 0.632 137 G HN 0.494 nan 8.290 nan 0.000 0.533 138 F N 1.240 121.190 119.950 -0.000 0.000 2.075 138 F HA -0.010 4.516 4.527 -0.002 0.000 0.297 138 F C 2.651 178.359 175.800 -0.152 0.000 1.113 138 F CA 2.676 60.662 58.000 -0.023 0.000 1.218 138 F CB -0.379 38.616 39.000 -0.010 0.000 0.984 138 F HN 0.359 nan 8.300 nan 0.000 0.472 139 Q N 0.174 119.680 119.800 -0.491 0.000 2.061 139 Q HA -0.236 4.105 4.340 0.000 0.000 0.204 139 Q C 1.852 177.341 176.000 -0.851 0.000 0.984 139 Q CA 2.217 57.347 55.803 -1.121 0.000 0.846 139 Q CB -0.337 27.743 28.738 -1.096 0.000 0.902 139 Q HN 0.410 nan 8.270 nan 0.000 0.421 140 D N -0.124 120.010 120.400 -0.444 0.000 2.117 140 D HA -0.163 4.478 4.640 0.000 0.000 0.197 140 D C 1.619 177.790 176.300 -0.215 0.000 0.987 140 D CA 0.938 54.770 54.000 -0.280 0.000 0.829 140 D CB -0.403 40.313 40.800 -0.139 0.000 0.961 140 D HN 0.291 nan 8.370 nan 0.000 0.460 141 F N 1.882 121.673 119.950 -0.266 0.000 2.102 141 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 141 F C 2.251 177.932 175.800 -0.198 0.000 1.105 141 F CA 1.701 59.594 58.000 -0.178 0.000 1.239 141 F CB -0.256 38.664 39.000 -0.133 0.000 0.991 141 F HN -0.063 nan 8.300 nan 0.000 0.474 142 A N -0.029 122.505 122.820 -0.475 0.000 1.930 142 A HA -0.169 4.151 4.320 0.000 0.000 0.217 142 A C 2.119 179.546 177.584 -0.261 0.000 1.175 142 A CA 1.766 53.533 52.037 -0.451 0.000 0.627 142 A CB -0.835 17.658 19.000 -0.845 0.000 0.815 142 A HN 0.573 nan 8.150 nan 0.000 0.443 143 E N -1.012 118.959 120.200 -0.382 0.000 2.072 143 E HA -0.238 4.113 4.350 0.000 0.000 0.191 143 E C 2.225 178.744 176.600 -0.135 0.000 0.985 143 E CA 1.332 57.600 56.400 -0.220 0.000 0.801 143 E CB -0.127 29.430 29.700 -0.239 0.000 0.750 143 E HN 0.666 nan 8.360 nan 0.000 0.452 144 Q N 0.232 119.949 119.800 -0.139 0.000 2.167 144 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 144 Q C 1.785 177.707 176.000 -0.130 0.000 0.970 144 Q CA 1.312 57.084 55.803 -0.052 0.000 0.855 144 Q CB -0.380 28.298 28.738 -0.100 0.000 0.911 144 Q HN 0.385 nan 8.270 nan 0.000 0.438 145 Y N -0.459 119.593 120.300 -0.414 0.000 2.181 145 Y HA -0.263 4.287 4.550 -0.001 0.000 0.288 145 Y C 1.920 177.686 175.900 -0.223 0.000 1.146 145 Y CA 1.862 59.747 58.100 -0.359 0.000 1.164 145 Y CB -0.667 37.524 38.460 -0.448 0.000 0.982 145 Y HN 0.316 nan 8.280 nan 0.000 0.515 146 Y N -0.868 119.177 120.300 -0.425 0.000 2.114 146 Y HA -0.346 4.203 4.550 -0.001 0.000 0.282 146 Y C 1.864 177.326 175.900 -0.729 0.000 1.165 146 Y CA 2.256 59.961 58.100 -0.659 0.000 1.148 146 Y CB -0.702 37.409 38.460 -0.582 0.000 0.972 146 Y HN 0.209 nan 8.280 nan 0.000 0.504 147 W N 0.258 121.549 121.300 -0.014 0.000 2.436 147 W HA -0.126 4.533 4.660 -0.002 0.000 0.284 147 W C 2.006 178.448 176.519 -0.127 0.000 1.225 147 W CA 0.462 57.769 57.345 -0.062 0.000 1.271 147 W CB -0.211 29.203 29.460 -0.076 0.000 1.114 147 W HN 0.050 nan 8.180 nan 0.000 0.559 148 D N -0.025 120.333 120.400 -0.071 0.000 2.097 148 D HA -0.173 4.467 4.640 0.000 0.000 0.197 148 D C 2.240 178.371 176.300 -0.282 0.000 0.984 148 D CA 1.272 55.200 54.000 -0.121 0.000 0.826 148 D CB -0.842 39.885 40.800 -0.121 0.000 0.973 148 D HN 0.013 nan 8.370 nan 0.000 0.460 149 V N 0.107 119.583 119.914 -0.730 0.000 2.871 149 V HA -0.110 4.010 4.120 0.000 0.000 0.256 149 V C 1.843 177.494 176.094 -0.739 0.000 1.082 149 V CA 0.811 62.563 62.300 -0.912 0.000 1.105 149 V CB -0.403 30.558 31.823 -1.435 0.000 0.713 149 V HN 0.086 nan 8.190 nan 0.000 0.473 150 F N 1.484 121.017 119.950 -0.695 0.000 2.134 150 F HA 0.025 4.551 4.527 -0.001 0.000 0.299 150 F C 2.121 177.994 175.800 0.123 0.000 1.097 150 F CA 1.974 59.903 58.000 -0.118 0.000 1.264 150 F CB -0.636 38.378 39.000 0.024 0.000 1.001 150 F HN 0.211 nan 8.300 nan 0.000 0.479 151 G N 0.545 109.543 108.800 0.330 0.000 2.418 151 G HA2 -0.283 3.677 3.960 0.000 0.000 0.217 151 G HA3 -0.283 3.677 3.960 0.000 0.000 0.217 151 G C 1.525 176.562 174.900 0.228 0.000 1.158 151 G CA 0.936 46.225 45.100 0.315 0.000 0.771 151 G HN 0.427 nan 8.290 nan 0.000 0.545 152 L N 1.162 122.473 121.223 0.147 0.000 2.046 152 L HA 0.037 4.377 4.340 0.000 0.000 0.208 152 L C 2.770 179.609 176.870 -0.052 0.000 1.077 152 L CA 2.388 57.298 54.840 0.117 0.000 0.747 152 L CB -0.663 41.378 42.059 -0.029 0.000 0.896 152 L HN 0.148 nan 8.230 nan 0.000 0.432 153 S N -0.796 114.859 115.700 -0.074 0.000 2.383 153 S HA -0.129 4.341 4.470 0.000 0.000 0.227 153 S C 1.964 176.485 174.600 -0.131 0.000 1.026 153 S CA 1.270 59.408 58.200 -0.104 0.000 0.981 153 S CB -0.308 62.876 63.200 -0.027 0.000 0.818 153 S HN 0.576 nan 8.310 nan 0.000 0.472 154 S N 1.821 117.503 115.700 -0.031 0.000 2.368 154 S HA -0.039 4.431 4.470 0.000 0.000 0.225 154 S C 2.280 176.860 174.600 -0.034 0.000 1.030 154 S CA 0.977 59.190 58.200 0.022 0.000 0.999 154 S CB -0.483 62.770 63.200 0.087 0.000 0.844 154 S HN 0.616 nan 8.310 nan 0.000 0.459 155 A N 1.516 124.246 122.820 -0.151 0.000 1.902 155 A HA 0.004 4.324 4.320 0.000 0.000 0.217 155 A C 2.112 179.595 177.584 -0.168 0.000 1.181 155 A CA 1.123 52.969 52.037 -0.319 0.000 0.623 155 A CB -0.741 17.679 19.000 -0.967 0.000 0.818 155 A HN 0.448 nan 8.150 nan 0.000 0.443 156 L N -0.614 120.554 121.223 -0.092 0.000 2.083 156 L HA -0.171 4.169 4.340 0.000 0.000 0.209 156 L C 2.478 179.462 176.870 0.189 0.000 1.083 156 L CA 0.969 55.847 54.840 0.062 0.000 0.752 156 L CB -0.537 41.594 42.059 0.120 0.000 0.899 156 L HN 0.366 nan 8.230 nan 0.000 0.433 157 L N -0.405 120.882 121.223 0.107 0.000 2.191 157 L HA -0.207 4.133 4.340 0.000 0.000 0.212 157 L C 2.558 179.619 176.870 0.318 0.000 1.103 157 L CA 1.211 56.172 54.840 0.202 0.000 0.769 157 L CB -0.410 41.681 42.059 0.055 0.000 0.908 157 L HN 0.251 nan 8.230 nan 0.000 0.438 158 K N -0.074 120.432 120.400 0.178 0.000 2.097 158 K HA -0.091 4.229 4.320 0.000 0.000 0.205 158 K C 2.166 178.854 176.600 0.147 0.000 1.050 158 K CA 1.214 57.592 56.287 0.152 0.000 0.938 158 K CB -0.394 32.142 32.500 0.060 0.000 0.718 158 K HN 0.367 nan 8.250 nan 0.000 0.442 159 G N 0.174 109.031 108.800 0.095 0.000 2.418 159 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 159 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 159 G C 1.234 176.179 174.900 0.074 0.000 1.158 159 G CA 0.687 45.800 45.100 0.021 0.000 0.771 159 G HN 0.233 nan 8.290 nan 0.000 0.545 160 Y N 1.197 121.612 120.300 0.193 0.000 2.200 160 Y HA 0.021 4.571 4.550 -0.000 0.000 0.290 160 Y C 3.166 179.360 175.900 0.490 0.000 1.137 160 Y CA 0.963 59.258 58.100 0.324 0.000 1.163 160 Y CB -0.096 38.513 38.460 0.248 0.000 0.988 160 Y HN 0.271 nan 8.280 nan 0.000 0.518 161 A N 0.057 123.271 122.820 0.656 0.000 1.877 161 A HA -0.172 4.149 4.320 0.000 0.000 0.216 161 A C 2.183 179.856 177.584 0.149 0.000 1.186 161 A CA 1.612 53.864 52.037 0.360 0.000 0.620 161 A CB -1.078 18.072 19.000 0.249 0.000 0.822 161 A HN 0.474 nan 8.150 nan 0.000 0.443 162 L N -0.798 120.509 121.223 0.140 0.000 2.083 162 L HA -0.187 4.153 4.340 0.000 0.000 0.209 162 L C 3.065 179.984 176.870 0.082 0.000 1.083 162 L CA 0.966 55.844 54.840 0.065 0.000 0.752 162 L CB -0.547 41.539 42.059 0.045 0.000 0.899 162 L HN 0.444 nan 8.230 nan 0.000 0.433 163 A N -0.030 122.878 122.820 0.147 0.000 1.972 163 A HA -0.133 4.187 4.320 0.000 0.000 0.219 163 A C 2.062 179.797 177.584 0.250 0.000 1.169 163 A CA 1.340 53.494 52.037 0.195 0.000 0.635 163 A CB -0.565 18.579 19.000 0.242 0.000 0.810 163 A HN 0.413 nan 8.150 nan 0.000 0.446 164 L N -1.047 120.314 121.223 0.230 0.000 2.612 164 L HA 0.235 4.575 4.340 0.000 0.000 0.230 164 L C 1.489 178.344 176.870 -0.025 0.000 1.140 164 L CA 0.472 55.397 54.840 0.142 0.000 0.896 164 L CB -0.088 42.105 42.059 0.224 0.000 1.065 164 L HN 0.566 nan 8.230 nan 0.000 0.447 165 G N -0.381 108.392 108.800 -0.046 0.000 2.136 165 G HA2 -0.218 3.743 3.960 0.000 0.000 0.242 165 G HA3 -0.218 3.743 3.960 0.000 0.000 0.242 165 G C 0.257 175.026 174.900 -0.219 0.000 0.989 165 G CA -0.042 44.989 45.100 -0.115 0.000 0.682 165 G HN 0.175 nan 8.290 nan 0.000 0.522 166 K N 0.402 120.638 120.400 -0.274 0.000 2.245 166 K HA 0.570 4.890 4.320 0.000 0.000 0.234 166 K C 0.696 177.202 176.600 -0.157 0.000 1.021 166 K CA -0.515 55.552 56.287 -0.367 0.000 0.898 166 K CB 0.921 32.953 32.500 -0.780 0.000 1.163 166 K HN 0.540 nan 8.250 nan 0.000 0.459 167 E N -0.078 120.065 120.200 -0.095 0.000 2.392 167 E HA -0.019 4.331 4.350 0.000 0.000 0.259 167 E C 0.718 177.340 176.600 0.037 0.000 1.108 167 E CA 0.079 56.472 56.400 -0.012 0.000 0.916 167 E CB 0.376 30.082 29.700 0.009 0.000 0.989 167 E HN 0.583 nan 8.360 nan 0.000 0.432 168 E N 1.990 122.221 120.200 0.051 0.000 2.265 168 E HA -0.240 4.110 4.350 0.000 0.000 0.196 168 E C 0.408 177.080 176.600 0.120 0.000 0.996 168 E CA 1.003 57.454 56.400 0.086 0.000 0.832 168 E CB -0.243 29.496 29.700 0.066 0.000 0.756 168 E HN 0.470 nan 8.360 nan 0.000 0.491 169 N N 0.000 118.761 118.700 0.100 0.000 2.314 169 N HA 0.010 4.750 4.740 0.000 0.000 0.200 169 N C 0.641 176.213 175.510 0.103 0.000 1.135 169 N CA -0.010 53.102 53.050 0.102 0.000 0.835 169 N CB -0.106 38.416 38.487 0.058 0.000 0.989 169 N HN 0.200 nan 8.380 nan 0.000 0.478 170 F N 0.710 120.615 119.950 -0.073 0.000 2.120 170 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 170 F C 1.352 177.079 175.800 -0.121 0.000 1.095 170 F CA 1.721 59.602 58.000 -0.198 0.000 1.249 170 F CB -0.086 38.645 39.000 -0.447 0.000 0.995 170 F HN -0.062 nan 8.300 nan 0.000 0.480 171 F N -0.933 119.158 119.950 0.235 0.000 2.383 171 F HA 0.217 4.744 4.527 0.000 0.000 0.287 171 F C 2.449 178.344 175.800 0.159 0.000 1.069 171 F CA 0.514 58.616 58.000 0.170 0.000 1.402 171 F CB -1.116 37.984 39.000 0.166 0.000 1.116 171 F HN -0.086 nan 8.300 nan 0.000 0.549 172 A N 1.392 124.404 122.820 0.319 0.000 2.024 172 A HA -0.210 4.110 4.320 0.000 0.000 0.220 172 A C 2.200 179.903 177.584 0.197 0.000 1.164 172 A CA 1.671 53.864 52.037 0.260 0.000 0.643 172 A CB -0.911 18.215 19.000 0.208 0.000 0.806 172 A HN 0.492 nan 8.150 nan 0.000 0.451 173 R N -1.369 119.168 120.500 0.061 0.000 2.237 173 R HA -0.103 4.237 4.340 0.000 0.000 0.219 173 R C 0.926 177.120 176.300 -0.176 0.000 1.080 173 R CA 1.575 57.620 56.100 -0.091 0.000 0.995 173 R CB -0.583 29.581 30.300 -0.227 0.000 0.875 173 R HN 0.642 nan 8.270 nan 0.000 0.462 174 H N -0.771 118.374 119.070 0.125 0.000 2.586 174 H HA 0.120 4.676 4.556 0.000 0.000 0.273 174 H C -0.611 174.851 175.328 0.223 0.000 0.997 174 H CA -0.108 56.018 56.048 0.131 0.000 1.177 174 H CB 0.269 30.081 29.762 0.085 0.000 1.471 174 H HN 0.133 nan 8.280 nan 0.000 0.538 175 F N 2.796 122.836 119.950 0.150 0.000 2.359 175 F HA 0.310 4.837 4.527 -0.000 0.000 0.370 175 F C -0.634 175.357 175.800 0.318 0.000 1.077 175 F CA -0.909 57.176 58.000 0.141 0.000 1.136 175 F CB 0.337 39.330 39.000 -0.012 0.000 1.387 175 F HN -0.309 nan 8.300 nan 0.000 0.468 176 K N 6.018 126.536 120.400 0.197 0.000 2.316 176 K HA 0.388 4.708 4.320 0.000 0.000 0.251 176 K C -2.180 174.498 176.600 0.131 0.000 0.934 176 K CA -2.225 54.188 56.287 0.211 0.000 0.802 176 K CB 1.796 34.389 32.500 0.156 0.000 1.171 176 K HN 0.173 nan 8.250 nan 0.000 0.426 177 P HA -0.135 nan 4.420 nan 0.000 0.218 177 P C 0.255 177.577 177.300 0.037 0.000 1.148 177 P CA 1.263 64.238 63.100 -0.208 0.000 0.822 177 P CB 0.408 31.775 31.700 -0.555 0.000 0.784 178 D N -1.016 119.427 120.400 0.072 0.000 2.312 178 D HA -0.091 4.549 4.640 0.000 0.000 0.211 178 D C 0.742 177.278 176.300 0.393 0.000 0.964 178 D CA 1.234 55.351 54.000 0.194 0.000 0.877 178 D CB -0.214 40.666 40.800 0.133 0.000 0.924 178 D HN 0.383 nan 8.370 nan 0.000 0.515 179 D N -2.239 118.368 120.400 0.345 0.000 2.530 179 D HA -0.024 4.616 4.640 0.000 0.000 0.253 179 D C 0.328 176.892 176.300 0.440 0.000 1.338 179 D CA -0.260 54.047 54.000 0.512 0.000 0.806 179 D CB -0.657 40.410 40.800 0.444 0.000 1.160 179 D HN -0.201 nan 8.370 nan 0.000 0.514 180 T N 0.691 115.410 114.554 0.276 0.000 2.934 180 T HA 0.116 4.466 4.350 0.000 0.000 0.306 180 T C 0.953 175.799 174.700 0.243 0.000 1.042 180 T CA -0.038 62.214 62.100 0.254 0.000 1.145 180 T CB 0.356 69.365 68.868 0.235 0.000 0.982 180 T HN 0.193 nan 8.240 nan 0.000 0.544 181 L N 3.850 125.211 121.223 0.230 0.000 2.629 181 L HA 0.338 4.678 4.340 0.000 0.000 0.230 181 L C 1.546 178.492 176.870 0.126 0.000 1.151 181 L CA -0.510 54.455 54.840 0.208 0.000 0.924 181 L CB -0.638 41.524 42.059 0.173 0.000 1.137 181 L HN 0.733 nan 8.230 nan 0.000 0.457 182 A N 0.401 123.284 122.820 0.105 0.000 2.498 182 A HA 0.363 4.684 4.320 0.000 0.000 0.239 182 A C 0.536 178.115 177.584 -0.009 0.000 1.068 182 A CA 0.198 52.180 52.037 -0.091 0.000 0.766 182 A CB 0.173 19.013 19.000 -0.267 0.000 1.003 182 A HN 0.353 nan 8.150 nan 0.000 0.497 183 S N 0.509 116.129 115.700 -0.133 0.000 2.568 183 S HA 0.711 5.181 4.470 0.000 0.000 0.293 183 S C -0.772 173.797 174.600 -0.051 0.000 1.089 183 S CA -0.743 57.459 58.200 0.003 0.000 0.945 183 S CB 1.559 64.792 63.200 0.055 0.000 1.077 183 S HN 0.808 nan 8.310 nan 0.000 0.485 184 V N 1.880 121.703 119.914 -0.150 0.000 2.483 184 V HA 0.606 4.727 4.120 0.000 0.000 0.295 184 V C -0.682 175.294 176.094 -0.196 0.000 1.035 184 V CA -0.598 61.587 62.300 -0.192 0.000 0.896 184 V CB 1.579 33.091 31.823 -0.519 0.000 0.986 184 V HN 0.841 nan 8.190 nan 0.000 0.447 185 V N 6.100 125.986 119.914 -0.046 0.000 2.444 185 V HA 0.453 4.573 4.120 0.000 0.000 0.294 185 V C -0.316 175.838 176.094 0.100 0.000 1.022 185 V CA -0.531 61.759 62.300 -0.017 0.000 0.850 185 V CB 1.760 33.566 31.823 -0.027 0.000 0.992 185 V HN 0.649 nan 8.190 nan 0.000 0.426 186 L N 6.257 127.610 121.223 0.216 0.000 2.314 186 L HA 0.536 4.877 4.340 0.000 0.000 0.275 186 L C -0.415 176.683 176.870 0.380 0.000 1.068 186 L CA -0.060 54.985 54.840 0.342 0.000 0.894 186 L CB 0.417 42.736 42.059 0.433 0.000 1.275 186 L HN 0.496 nan 8.230 nan 0.000 0.432 187 I N 3.110 123.816 120.570 0.225 0.000 2.365 187 I HA 0.337 4.507 4.170 0.000 0.000 0.291 187 I C 0.408 176.519 176.117 -0.009 0.000 1.004 187 I CA -0.327 60.988 61.300 0.024 0.000 1.311 187 I CB 1.339 39.302 38.000 -0.062 0.000 1.401 187 I HN 0.557 nan 8.210 nan 0.000 0.491 188 R N 6.294 126.583 120.500 -0.351 0.000 2.265 188 R HA 0.368 4.708 4.340 0.000 0.000 0.328 188 R C -1.788 174.339 176.300 -0.288 0.000 0.969 188 R CA -0.514 55.332 56.100 -0.423 0.000 0.832 188 R CB 0.774 30.579 30.300 -0.826 0.000 1.139 188 R HN 0.498 nan 8.270 nan 0.000 0.457 189 Y N 6.388 126.671 120.300 -0.030 0.000 2.369 189 Y HA 0.343 4.892 4.550 -0.000 0.000 0.337 189 Y C -1.811 174.125 175.900 0.060 0.000 0.961 189 Y CA -1.995 56.127 58.100 0.038 0.000 1.186 189 Y CB 1.656 40.157 38.460 0.067 0.000 1.139 189 Y HN 0.516 nan 8.280 nan 0.000 0.494 190 P HA 0.051 nan 4.420 nan 0.000 0.282 190 P C -1.327 176.123 177.300 0.250 0.000 1.259 190 P CA -0.452 62.740 63.100 0.153 0.000 0.826 190 P CB 1.385 33.107 31.700 0.036 0.000 1.064 191 Y N 2.138 122.507 120.300 0.115 0.000 2.316 191 Y HA 0.492 5.043 4.550 0.001 0.000 0.331 191 Y C -0.982 174.984 175.900 0.111 0.000 1.083 191 Y CA -0.083 58.102 58.100 0.141 0.000 1.206 191 Y CB 0.344 38.852 38.460 0.080 0.000 1.195 191 Y HN 0.157 nan 8.280 nan 0.000 0.497 192 L N 6.125 127.043 121.223 -0.510 0.000 2.408 192 L HA 0.398 4.738 4.340 0.000 0.000 0.268 192 L C -1.432 175.128 176.870 -0.516 0.000 0.986 192 L CA -0.944 53.627 54.840 -0.448 0.000 0.820 192 L CB 2.121 43.923 42.059 -0.428 0.000 1.303 192 L HN 0.578 nan 8.230 nan 0.000 0.411 193 D N 3.779 123.983 120.400 -0.326 0.000 2.502 193 D HA 0.462 5.102 4.640 0.000 0.000 0.249 193 D C -2.057 174.214 176.300 -0.049 0.000 1.092 193 D CA -1.100 52.817 54.000 -0.138 0.000 0.839 193 D CB 1.567 42.357 40.800 -0.018 0.000 1.264 193 D HN 0.283 nan 8.370 nan 0.000 0.511 194 P HA -0.068 nan 4.420 nan 0.000 0.265 194 P C -0.967 176.341 177.300 0.013 0.000 1.167 194 P CA 0.093 63.204 63.100 0.018 0.000 0.760 194 P CB 0.216 31.930 31.700 0.025 0.000 0.783 195 Y N 4.203 124.493 120.300 -0.016 0.000 2.425 195 Y HA 0.249 4.799 4.550 -0.000 0.000 0.347 195 Y C -1.565 174.316 175.900 -0.031 0.000 0.976 195 Y CA -2.248 55.864 58.100 0.021 0.000 1.190 195 Y CB 0.807 39.381 38.460 0.190 0.000 1.136 195 Y HN 0.339 nan 8.280 nan 0.000 0.517 196 P HA -0.031 nan 4.420 nan 0.000 0.267 196 P C 0.035 177.369 177.300 0.056 0.000 1.205 196 P CA 0.148 63.261 63.100 0.021 0.000 0.765 196 P CB 1.243 32.917 31.700 -0.042 0.000 0.828 197 E N 2.639 122.829 120.200 -0.018 0.000 2.153 197 E HA -0.146 4.204 4.350 0.000 0.000 0.194 197 E C 1.922 178.488 176.600 -0.056 0.000 0.988 197 E CA 1.461 57.813 56.400 -0.081 0.000 0.811 197 E CB -0.526 29.123 29.700 -0.084 0.000 0.746 197 E HN 0.607 nan 8.360 nan 0.000 0.466 198 A N 0.974 123.781 122.820 -0.021 0.000 2.070 198 A HA -0.028 4.292 4.320 0.000 0.000 0.220 198 A C 2.166 179.760 177.584 0.017 0.000 1.159 198 A CA 1.536 53.569 52.037 -0.007 0.000 0.656 198 A CB -0.196 18.803 19.000 -0.002 0.000 0.800 198 A HN 0.205 nan 8.150 nan 0.000 0.453 199 A N -0.966 121.884 122.820 0.050 0.000 2.275 199 A HA 0.492 4.812 4.320 0.000 0.000 0.212 199 A C 0.531 178.201 177.584 0.143 0.000 1.201 199 A CA -0.083 52.028 52.037 0.123 0.000 0.843 199 A CB -0.213 18.883 19.000 0.161 0.000 0.873 199 A HN 0.395 nan 8.150 nan 0.000 0.492 200 I N 0.680 121.243 120.570 -0.012 0.000 2.362 200 I HA 0.264 4.434 4.170 0.000 0.000 0.289 200 I C -0.335 175.726 176.117 -0.094 0.000 0.994 200 I CA -0.518 60.687 61.300 -0.157 0.000 1.158 200 I CB 1.827 39.507 38.000 -0.534 0.000 1.315 200 I HN 0.047 nan 8.210 nan 0.000 0.451 201 K N 3.679 124.058 120.400 -0.034 0.000 2.106 201 K HA 0.658 4.978 4.320 0.000 0.000 0.246 201 K C -0.608 175.970 176.600 -0.036 0.000 0.987 201 K CA -0.657 55.615 56.287 -0.025 0.000 0.904 201 K CB 1.515 34.014 32.500 -0.001 0.000 1.071 201 K HN 0.431 nan 8.250 nan 0.000 0.453 202 T N 1.016 115.551 114.554 -0.031 0.000 2.840 202 T HA 0.453 4.803 4.350 0.000 0.000 0.287 202 T C -0.519 174.173 174.700 -0.013 0.000 0.991 202 T CA -0.767 61.316 62.100 -0.029 0.000 0.964 202 T CB 1.566 70.412 68.868 -0.037 0.000 0.954 202 T HN 0.674 nan 8.240 nan 0.000 0.438 203 A N 2.105 124.915 122.820 -0.018 0.000 2.296 203 A HA 0.730 5.051 4.320 0.000 0.000 0.264 203 A C 1.752 179.331 177.584 -0.008 0.000 1.097 203 A CA 0.050 52.078 52.037 -0.015 0.000 0.811 203 A CB -0.223 18.732 19.000 -0.075 0.000 1.072 203 A HN 1.026 nan 8.150 nan 0.000 0.495 204 A N 0.033 122.856 122.820 0.005 0.000 2.019 204 A HA -0.111 4.209 4.320 0.000 0.000 0.219 204 A C 1.403 178.987 177.584 0.000 0.000 1.164 204 A CA 2.006 54.048 52.037 0.008 0.000 0.644 204 A CB -0.603 18.407 19.000 0.016 0.000 0.805 204 A HN 0.896 nan 8.150 nan 0.000 0.449 205 D N -2.145 118.250 120.400 -0.008 0.000 2.349 205 D HA 0.259 4.899 4.640 0.000 0.000 0.224 205 D C 1.152 177.448 176.300 -0.006 0.000 1.029 205 D CA 0.992 54.991 54.000 -0.002 0.000 0.879 205 D CB -0.489 40.316 40.800 0.009 0.000 0.906 205 D HN 0.752 nan 8.370 nan 0.000 0.528 206 G N -0.584 108.209 108.800 -0.012 0.000 2.195 206 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 206 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 206 G C 0.406 175.301 174.900 -0.010 0.000 0.984 206 G CA 0.226 45.320 45.100 -0.010 0.000 0.633 206 G HN 0.455 nan 8.290 nan 0.000 0.525 207 T N 2.214 116.756 114.554 -0.020 0.000 2.888 207 T HA 0.395 4.745 4.350 0.000 0.000 0.301 207 T C 0.584 175.286 174.700 0.004 0.000 1.001 207 T CA 0.303 62.396 62.100 -0.011 0.000 1.147 207 T CB 1.018 69.857 68.868 -0.050 0.000 0.931 207 T HN 0.351 nan 8.240 nan 0.000 0.541 208 K N 3.280 123.711 120.400 0.051 0.000 2.322 208 K HA 0.452 4.772 4.320 0.000 0.000 0.283 208 K C -0.369 176.310 176.600 0.132 0.000 1.042 208 K CA -0.230 56.098 56.287 0.068 0.000 0.958 208 K CB 0.559 33.124 32.500 0.110 0.000 0.984 208 K HN 0.446 nan 8.250 nan 0.000 0.473 209 L N 0.931 122.212 121.223 0.097 0.000 2.333 209 L HA 0.300 4.640 4.340 0.000 0.000 0.263 209 L C 0.690 177.673 176.870 0.188 0.000 1.014 209 L CA -0.611 54.309 54.840 0.132 0.000 0.820 209 L CB 2.178 44.279 42.059 0.071 0.000 1.352 209 L HN 0.593 nan 8.230 nan 0.000 0.421 210 S N 0.365 116.206 115.700 0.235 0.000 2.497 210 S HA 0.256 4.726 4.470 0.000 0.000 0.221 210 S C -0.440 174.394 174.600 0.389 0.000 1.037 210 S CA 0.254 58.650 58.200 0.327 0.000 0.920 210 S CB 0.358 63.767 63.200 0.349 0.000 0.800 210 S HN 0.419 nan 8.310 nan 0.000 0.505 211 F N 1.927 121.957 119.950 0.134 0.000 2.605 211 F HA 0.402 4.930 4.527 0.001 0.000 0.320 211 F C -0.486 175.366 175.800 0.087 0.000 1.159 211 F CA -0.839 57.221 58.000 0.101 0.000 0.999 211 F CB 1.127 40.199 39.000 0.119 0.000 1.258 211 F HN -0.211 nan 8.300 nan 0.000 0.464 212 E N 4.183 124.116 120.200 -0.446 0.000 2.397 212 E HA 0.016 4.366 4.350 0.000 0.000 0.254 212 E C -0.376 176.145 176.600 -0.130 0.000 1.231 212 E CA -0.242 56.001 56.400 -0.261 0.000 0.954 212 E CB 0.504 29.997 29.700 -0.345 0.000 1.024 212 E HN 0.681 nan 8.360 nan 0.000 0.481 213 W N 2.917 124.200 121.300 -0.027 0.000 2.274 213 W HA 0.050 4.710 4.660 0.000 0.000 0.345 213 W C -0.100 176.474 176.519 0.092 0.000 1.265 213 W CA 0.155 57.538 57.345 0.064 0.000 1.293 213 W CB -0.333 29.193 29.460 0.110 0.000 1.175 213 W HN 0.512 nan 8.180 nan 0.000 0.577 214 H N -0.680 118.444 119.070 0.089 0.000 2.969 214 H HA 0.403 4.959 4.556 -0.000 0.000 0.304 214 H C -1.777 173.572 175.328 0.036 0.000 1.400 214 H CA -0.919 55.078 56.048 -0.086 0.000 1.182 214 H CB 0.722 30.393 29.762 -0.151 0.000 1.865 214 H HN 0.566 nan 8.280 nan 0.000 0.512 215 E N 0.574 120.827 120.200 0.088 0.000 2.212 215 E HA 0.242 4.592 4.350 0.000 0.000 0.270 215 E C -0.888 175.857 176.600 0.242 0.000 0.956 215 E CA -0.925 55.547 56.400 0.120 0.000 0.825 215 E CB 1.462 31.261 29.700 0.165 0.000 1.167 215 E HN 0.374 nan 8.360 nan 0.000 0.400 216 D N 0.709 121.288 120.400 0.298 0.000 2.341 216 D HA 0.129 4.769 4.640 0.000 0.000 0.245 216 D C -0.687 175.726 176.300 0.187 0.000 1.106 216 D CA -0.221 53.964 54.000 0.308 0.000 0.905 216 D CB 1.325 42.330 40.800 0.342 0.000 1.202 216 D HN -0.010 nan 8.370 nan 0.000 0.426 217 V N 2.245 122.188 119.914 0.049 0.000 2.284 217 V HA 0.436 4.556 4.120 0.000 0.000 0.260 217 V C 0.089 176.221 176.094 0.063 0.000 1.084 217 V CA -0.053 62.232 62.300 -0.024 0.000 0.894 217 V CB -0.533 31.129 31.823 -0.269 0.000 1.119 217 V HN 0.715 nan 8.190 nan 0.000 0.484 218 S N 3.394 119.279 115.700 0.308 0.000 2.656 218 S HA 0.426 4.897 4.470 0.000 0.000 0.265 218 S C -0.271 174.484 174.600 0.258 0.000 1.110 218 S CA -0.550 57.830 58.200 0.300 0.000 0.821 218 S CB 1.662 64.996 63.200 0.223 0.000 1.099 218 S HN 0.296 nan 8.310 nan 0.000 0.471 219 L N 1.043 122.345 121.223 0.132 0.000 2.084 219 L HA 0.579 4.919 4.340 0.000 0.000 0.202 219 L C 0.510 177.254 176.870 -0.209 0.000 1.074 219 L CA 1.655 56.479 54.840 -0.027 0.000 0.757 219 L CB -0.462 41.497 42.059 -0.167 0.000 0.918 219 L HN 0.854 nan 8.230 nan 0.000 0.444 220 I N -4.465 115.951 120.570 -0.257 0.000 2.994 220 I HA 0.501 4.671 4.170 0.000 0.000 0.306 220 I C -1.032 174.996 176.117 -0.148 0.000 1.195 220 I CA -0.607 60.527 61.300 -0.278 0.000 1.001 220 I CB 2.087 39.832 38.000 -0.426 0.000 1.244 220 I HN -0.245 nan 8.210 nan 0.000 0.437 221 T N 3.250 117.738 114.554 -0.110 0.000 2.807 221 T HA 0.577 4.927 4.350 0.000 0.000 0.279 221 T C -0.632 174.000 174.700 -0.113 0.000 0.993 221 T CA -0.467 61.591 62.100 -0.069 0.000 0.970 221 T CB 1.869 70.769 68.868 0.054 0.000 0.950 221 T HN 0.431 nan 8.240 nan 0.000 0.441 222 V N 4.774 124.635 119.914 -0.088 0.000 2.325 222 V HA 0.464 4.584 4.120 0.000 0.000 0.280 222 V C -0.733 175.443 176.094 0.137 0.000 1.016 222 V CA -0.745 61.549 62.300 -0.010 0.000 0.818 222 V CB 1.025 32.826 31.823 -0.037 0.000 1.019 222 V HN 0.653 nan 8.190 nan 0.000 0.434 223 L N 5.598 126.937 121.223 0.194 0.000 2.341 223 L HA 0.633 4.973 4.340 0.000 0.000 0.278 223 L C -1.014 175.985 176.870 0.214 0.000 1.005 223 L CA -0.469 54.486 54.840 0.193 0.000 0.818 223 L CB 1.579 43.667 42.059 0.048 0.000 1.259 223 L HN 0.606 nan 8.230 nan 0.000 0.418 224 Y N 4.348 124.677 120.300 0.048 0.000 2.342 224 Y HA 0.652 5.203 4.550 0.002 0.000 0.334 224 Y C -0.793 175.092 175.900 -0.026 0.000 1.067 224 Y CA -0.188 57.810 58.100 -0.171 0.000 1.128 224 Y CB 1.130 39.414 38.460 -0.293 0.000 1.200 224 Y HN 0.686 nan 8.280 nan 0.000 0.464 225 Q N 3.296 122.551 119.800 -0.908 0.000 2.421 225 Q HA 0.413 4.753 4.340 0.000 0.000 0.280 225 Q C -0.716 174.765 176.000 -0.866 0.000 1.085 225 Q CA -1.192 54.231 55.803 -0.633 0.000 0.807 225 Q CB 2.417 31.010 28.738 -0.241 0.000 1.405 225 Q HN 0.756 nan 8.270 nan 0.000 0.419 226 S N 1.314 116.782 115.700 -0.387 0.000 2.580 226 S HA -0.018 4.452 4.470 0.000 0.000 0.261 226 S C 0.473 174.973 174.600 -0.167 0.000 1.366 226 S CA -0.263 57.831 58.200 -0.176 0.000 0.996 226 S CB 0.126 63.316 63.200 -0.016 0.000 0.902 226 S HN 0.562 nan 8.310 nan 0.000 0.566 227 N N 1.323 119.968 118.700 -0.093 0.000 3.254 227 N HA 0.194 4.934 4.740 0.000 0.000 0.308 227 N C -1.492 173.975 175.510 -0.071 0.000 1.281 227 N CA -0.047 52.951 53.050 -0.085 0.000 1.212 227 N CB -0.576 37.876 38.487 -0.058 0.000 1.478 227 N HN 0.255 nan 8.380 nan 0.000 0.548 228 V N 1.863 121.729 119.914 -0.080 0.000 2.447 228 V HA 0.230 4.350 4.120 0.000 0.000 0.292 228 V C 0.041 176.080 176.094 -0.092 0.000 1.021 228 V CA -1.024 61.227 62.300 -0.081 0.000 0.850 228 V CB 1.585 33.361 31.823 -0.079 0.000 1.005 228 V HN 0.317 nan 8.190 nan 0.000 0.426 229 Q N 3.760 123.510 119.800 -0.084 0.000 2.315 229 Q HA 0.057 4.397 4.340 0.000 0.000 0.289 229 Q C 0.501 176.443 176.000 -0.097 0.000 1.044 229 Q CA 1.286 57.043 55.803 -0.077 0.000 0.920 229 Q CB 0.836 29.537 28.738 -0.062 0.000 1.214 229 Q HN 1.087 nan 8.270 nan 0.000 0.392 230 N N 2.185 120.832 118.700 -0.088 0.000 2.003 230 N HA 0.080 4.820 4.740 0.000 0.000 0.271 230 N C -0.471 175.006 175.510 -0.056 0.000 1.166 230 N CA -0.258 52.732 53.050 -0.099 0.000 0.760 230 N CB -0.118 38.276 38.487 -0.155 0.000 1.607 230 N HN 0.317 nan 8.380 nan 0.000 0.588 231 L N 1.476 122.669 121.223 -0.051 0.000 2.395 231 L HA 0.392 4.732 4.340 0.000 0.000 0.269 231 L C -0.264 176.586 176.870 -0.034 0.000 1.133 231 L CA -0.171 54.653 54.840 -0.026 0.000 0.812 231 L CB 1.216 43.217 42.059 -0.097 0.000 1.125 231 L HN 0.295 nan 8.230 nan 0.000 0.452 232 Q N 1.703 121.532 119.800 0.048 0.000 2.372 232 Q HA 0.582 4.922 4.340 0.000 0.000 0.273 232 Q C -1.394 174.726 176.000 0.200 0.000 1.078 232 Q CA -0.647 55.219 55.803 0.106 0.000 0.806 232 Q CB 3.470 32.312 28.738 0.173 0.000 1.332 232 Q HN 0.405 nan 8.270 nan 0.000 0.435 233 V N 1.426 121.417 119.914 0.129 0.000 2.604 233 V HA 0.322 4.442 4.120 0.000 0.000 0.305 233 V C -0.912 175.172 176.094 -0.016 0.000 1.043 233 V CA -0.490 61.889 62.300 0.132 0.000 0.888 233 V CB 1.871 33.720 31.823 0.044 0.000 0.995 233 V HN 0.828 nan 8.190 nan 0.000 0.429 234 E N 3.924 123.986 120.200 -0.230 0.000 2.259 234 E HA 0.472 4.823 4.350 0.000 0.000 0.281 234 E C -0.104 176.342 176.600 -0.256 0.000 1.037 234 E CA -0.045 55.977 56.400 -0.631 0.000 0.854 234 E CB 0.961 30.151 29.700 -0.851 0.000 1.051 234 E HN 0.968 nan 8.360 nan 0.000 0.409 235 T N 0.261 114.681 114.554 -0.223 0.000 2.724 235 T HA 0.564 4.914 4.350 0.000 0.000 0.274 235 T C 0.937 175.568 174.700 -0.116 0.000 0.984 235 T CA -0.158 61.875 62.100 -0.112 0.000 1.024 235 T CB 1.194 70.029 68.868 -0.055 0.000 1.320 235 T HN 0.310 nan 8.240 nan 0.000 0.555 236 A N -0.064 122.713 122.820 -0.071 0.000 2.067 236 A HA 0.421 4.741 4.320 0.000 0.000 0.219 236 A C 2.243 179.795 177.584 -0.054 0.000 1.158 236 A CA 1.319 53.319 52.037 -0.061 0.000 0.661 236 A CB -1.280 17.696 19.000 -0.040 0.000 0.801 236 A HN 1.261 nan 8.150 nan 0.000 0.452 237 A N -1.286 121.506 122.820 -0.046 0.000 2.278 237 A HA 0.498 4.818 4.320 0.000 0.000 0.212 237 A C 1.245 178.811 177.584 -0.031 0.000 1.213 237 A CA 1.077 53.096 52.037 -0.030 0.000 0.840 237 A CB -1.014 17.976 19.000 -0.017 0.000 0.866 237 A HN 1.998 nan 8.150 nan 0.000 0.489 238 G N -1.749 107.011 108.800 -0.066 0.000 2.483 238 G HA2 -0.070 3.891 3.960 0.000 0.000 0.521 238 G HA3 -0.070 3.891 3.960 0.000 0.000 0.521 238 G C -0.636 174.210 174.900 -0.090 0.000 1.278 238 G CA -0.731 44.335 45.100 -0.057 0.000 0.965 238 G HN 0.278 nan 8.290 nan 0.000 0.504 239 Y N 1.704 122.000 120.300 -0.007 0.000 2.442 239 Y HA 0.462 5.012 4.550 -0.000 0.000 0.330 239 Y C 1.409 177.309 175.900 -0.000 0.000 1.129 239 Y CA 0.653 58.755 58.100 0.003 0.000 1.365 239 Y CB 0.857 39.324 38.460 0.010 0.000 1.233 239 Y HN 0.521 nan 8.280 nan 0.000 0.529 240 Q N 2.033 121.903 119.800 0.116 0.000 2.348 240 Q HA 0.282 4.622 4.340 0.000 0.000 0.271 240 Q C -1.347 174.680 176.000 0.045 0.000 1.067 240 Q CA -1.282 54.558 55.803 0.061 0.000 0.839 240 Q CB 1.837 30.586 28.738 0.019 0.000 1.354 240 Q HN 0.537 nan 8.270 nan 0.000 0.447 241 D N 1.590 122.002 120.400 0.020 0.000 2.308 241 D HA 0.253 4.893 4.640 0.000 0.000 0.251 241 D C -0.495 175.782 176.300 -0.039 0.000 1.127 241 D CA 0.059 54.055 54.000 -0.006 0.000 0.876 241 D CB 0.849 41.645 40.800 -0.006 0.000 1.176 241 D HN 0.325 nan 8.370 nan 0.000 0.446 242 I N 3.205 123.723 120.570 -0.087 0.000 2.325 242 I HA 0.014 4.185 4.170 0.000 0.000 0.291 242 I C 0.834 176.934 176.117 -0.028 0.000 1.019 242 I CA -0.662 60.570 61.300 -0.114 0.000 1.302 242 I CB 0.724 38.544 38.000 -0.299 0.000 1.401 242 I HN 0.021 nan 8.210 nan 0.000 0.485 243 E N 4.839 125.059 120.200 0.035 0.000 2.398 243 E HA 0.261 4.611 4.350 0.000 0.000 0.263 243 E C 0.035 176.685 176.600 0.084 0.000 1.046 243 E CA -0.203 56.220 56.400 0.039 0.000 0.908 243 E CB 0.914 30.631 29.700 0.028 0.000 0.963 243 E HN 0.630 nan 8.360 nan 0.000 0.431 244 A N 2.205 125.027 122.820 0.003 0.000 2.351 244 A HA 0.273 4.593 4.320 0.000 0.000 0.257 244 A C -0.093 177.399 177.584 -0.154 0.000 1.087 244 A CA -0.139 51.884 52.037 -0.023 0.000 0.798 244 A CB 0.394 19.353 19.000 -0.069 0.000 1.033 244 A HN 0.486 nan 8.150 nan 0.000 0.488 245 D N 0.717 120.957 120.400 -0.266 0.000 2.318 245 D HA 0.134 4.774 4.640 0.000 0.000 0.233 245 D C -0.741 175.387 176.300 -0.287 0.000 1.348 245 D CA -0.343 53.387 54.000 -0.450 0.000 0.983 245 D CB 0.792 40.964 40.800 -1.047 0.000 1.416 245 D HN 0.501 nan 8.370 nan 0.000 0.558 246 D N 1.372 121.668 120.400 -0.173 0.000 2.323 246 D HA -0.056 4.584 4.640 0.000 0.000 0.239 246 D C 1.203 177.557 176.300 0.091 0.000 1.129 246 D CA 0.235 54.172 54.000 -0.105 0.000 0.865 246 D CB -0.071 40.697 40.800 -0.055 0.000 0.913 246 D HN 0.300 nan 8.370 nan 0.000 0.517 247 T N -4.608 109.964 114.554 0.029 0.000 3.001 247 T HA 0.379 4.730 4.350 0.000 0.000 0.251 247 T C 0.985 175.831 174.700 0.244 0.000 1.040 247 T CA 0.081 62.252 62.100 0.119 0.000 0.985 247 T CB 0.550 69.450 68.868 0.052 0.000 1.011 247 T HN 0.130 nan 8.240 nan 0.000 0.509 248 G N -0.500 108.385 108.800 0.143 0.000 2.788 248 G HA2 0.618 4.578 3.960 0.000 0.000 0.293 248 G HA3 0.618 4.578 3.960 0.000 0.000 0.293 248 G C -1.893 173.117 174.900 0.185 0.000 1.305 248 G CA -1.087 44.203 45.100 0.317 0.000 1.005 248 G HN 0.259 nan 8.290 nan 0.000 0.496 249 Y N -0.668 119.809 120.300 0.295 0.000 2.352 249 Y HA 0.458 5.008 4.550 -0.001 0.000 0.339 249 Y C 0.095 176.035 175.900 0.068 0.000 0.992 249 Y CA -0.560 57.628 58.100 0.146 0.000 1.100 249 Y CB 2.144 40.593 38.460 -0.019 0.000 1.192 249 Y HN 0.397 nan 8.280 nan 0.000 0.458 250 L N 5.661 126.902 121.223 0.030 0.000 2.290 250 L HA 0.444 4.785 4.340 0.000 0.000 0.284 250 L C -1.095 175.620 176.870 -0.257 0.000 1.078 250 L CA -0.098 54.498 54.840 -0.406 0.000 0.815 250 L CB -0.030 41.761 42.059 -0.447 0.000 1.162 250 L HN 0.370 nan 8.230 nan 0.000 0.435 251 I N 5.717 125.989 120.570 -0.497 0.000 2.474 251 I HA 0.511 4.681 4.170 0.000 0.000 0.294 251 I C -0.453 175.343 176.117 -0.537 0.000 1.005 251 I CA -0.517 60.442 61.300 -0.568 0.000 1.113 251 I CB 1.462 38.834 38.000 -1.046 0.000 1.289 251 I HN 0.802 nan 8.210 nan 0.000 0.436 252 N N 3.958 122.405 118.700 -0.422 0.000 2.708 252 N HA 0.357 5.097 4.740 0.000 0.000 0.257 252 N C -1.444 173.872 175.510 -0.323 0.000 1.373 252 N CA -0.413 52.306 53.050 -0.551 0.000 0.843 252 N CB 1.790 39.579 38.487 -1.164 0.000 1.503 252 N HN 0.437 nan 8.380 nan 0.000 0.504 253 C N 0.053 119.182 119.300 -0.286 0.000 2.459 253 C HA 0.789 5.249 4.460 0.000 0.000 0.374 253 C C 1.407 176.333 174.990 -0.105 0.000 1.241 253 C CA 0.026 58.917 59.018 -0.212 0.000 2.352 253 C CB 0.484 28.135 27.740 -0.148 0.000 2.490 253 C HN 0.779 nan 8.230 nan 0.000 0.583 254 G N 0.547 109.324 108.800 -0.038 0.000 2.613 254 G HA2 0.442 4.403 3.960 0.000 0.000 0.303 254 G HA3 0.442 4.403 3.960 0.000 0.000 0.303 254 G C 0.834 175.798 174.900 0.105 0.000 1.312 254 G CA 0.303 45.456 45.100 0.088 0.000 1.036 254 G HN 0.855 nan 8.290 nan 0.000 0.513 255 S N -1.555 114.263 115.700 0.197 0.000 2.474 255 S HA -0.151 4.319 4.470 0.000 0.000 0.235 255 S C 1.843 176.483 174.600 0.065 0.000 0.997 255 S CA 0.978 59.284 58.200 0.175 0.000 0.949 255 S CB -0.428 62.919 63.200 0.246 0.000 0.766 255 S HN 0.560 nan 8.310 nan 0.000 0.517 256 Y N 1.586 121.738 120.300 -0.245 0.000 2.242 256 Y HA 0.037 4.587 4.550 0.000 0.000 0.291 256 Y C 2.405 178.215 175.900 -0.151 0.000 1.137 256 Y CA 1.586 59.379 58.100 -0.511 0.000 1.181 256 Y CB -0.382 37.609 38.460 -0.782 0.000 0.989 256 Y HN 0.334 nan 8.280 nan 0.000 0.527 257 M N 0.093 119.675 119.600 -0.030 0.000 2.159 257 M HA -0.093 4.387 4.480 0.000 0.000 0.263 257 M C 2.186 178.452 176.300 -0.057 0.000 1.063 257 M CA 1.999 57.261 55.300 -0.064 0.000 1.110 257 M CB -0.630 31.903 32.600 -0.111 0.000 1.374 257 M HN 0.235 nan 8.290 nan 0.000 0.411 258 A N -1.403 121.402 122.820 -0.026 0.000 1.933 258 A HA -0.220 4.100 4.320 0.000 0.000 0.218 258 A C 2.065 179.612 177.584 -0.063 0.000 1.175 258 A CA 2.132 54.161 52.037 -0.014 0.000 0.628 258 A CB -1.219 17.799 19.000 0.030 0.000 0.814 258 A HN 0.744 nan 8.150 nan 0.000 0.444 259 H N 0.040 118.994 119.070 -0.194 0.000 2.321 259 H HA 0.005 4.561 4.556 0.000 0.000 0.300 259 H C 1.717 176.874 175.328 -0.284 0.000 1.087 259 H CA 1.985 57.886 56.048 -0.244 0.000 1.319 259 H CB -0.285 29.272 29.762 -0.342 0.000 1.379 259 H HN 0.348 nan 8.280 nan 0.000 0.501 260 L N -0.204 120.782 121.223 -0.396 0.000 2.131 260 L HA -0.102 4.238 4.340 0.000 0.000 0.210 260 L C 2.049 178.600 176.870 -0.533 0.000 1.092 260 L CA 1.709 56.337 54.840 -0.353 0.000 0.759 260 L CB -0.478 41.551 42.059 -0.050 0.000 0.903 260 L HN 0.519 nan 8.230 nan 0.000 0.435 261 T N -4.716 109.543 114.554 -0.492 0.000 3.105 261 T HA 0.089 4.439 4.350 0.000 0.000 0.253 261 T C 0.825 175.278 174.700 -0.412 0.000 1.047 261 T CA -0.058 61.647 62.100 -0.658 0.000 0.944 261 T CB -0.242 68.385 68.868 -0.402 0.000 1.016 261 T HN 0.284 nan 8.240 nan 0.000 0.544 262 N N 2.298 120.797 118.700 -0.335 0.000 2.725 262 N HA -0.246 4.495 4.740 0.000 0.000 0.251 262 N C 0.090 175.538 175.510 -0.103 0.000 1.031 262 N CA 0.927 53.851 53.050 -0.210 0.000 0.720 262 N CB -2.088 36.281 38.487 -0.198 0.000 0.930 262 N HN 0.538 nan 8.380 nan 0.000 0.543 263 N N -2.220 116.438 118.700 -0.071 0.000 2.753 263 N HA -0.292 4.448 4.740 0.000 0.000 0.251 263 N C 0.534 176.075 175.510 0.052 0.000 1.097 263 N CA 1.210 54.258 53.050 -0.002 0.000 0.786 263 N CB -1.577 36.913 38.487 0.004 0.000 1.137 263 N HN 0.660 nan 8.380 nan 0.000 0.566 264 Y N -0.057 120.177 120.300 -0.110 0.000 2.181 264 Y HA -0.014 4.536 4.550 0.000 0.000 0.288 264 Y C 0.338 176.314 175.900 0.127 0.000 1.146 264 Y CA 1.745 59.801 58.100 -0.073 0.000 1.164 264 Y CB -0.082 38.242 38.460 -0.227 0.000 0.982 264 Y HN 0.316 nan 8.280 nan 0.000 0.515 265 Y N 2.559 122.815 120.300 -0.074 0.000 2.593 265 Y HA 0.280 4.831 4.550 0.000 0.000 0.331 265 Y C 0.114 175.971 175.900 -0.072 0.000 0.986 265 Y CA -1.377 56.651 58.100 -0.121 0.000 1.262 265 Y CB 0.382 38.819 38.460 -0.038 0.000 1.098 265 Y HN -0.168 nan 8.280 nan 0.000 0.506 266 K N 1.813 122.258 120.400 0.076 0.000 2.219 266 K HA 0.446 4.766 4.320 0.000 0.000 0.258 266 K C -0.038 176.572 176.600 0.016 0.000 1.008 266 K CA -0.504 55.805 56.287 0.037 0.000 0.928 266 K CB 0.769 33.281 32.500 0.020 0.000 0.983 266 K HN 0.603 nan 8.250 nan 0.000 0.484 267 A N 4.045 126.884 122.820 0.031 0.000 2.343 267 A HA 0.247 4.568 4.320 0.000 0.000 0.305 267 A C -2.120 175.494 177.584 0.051 0.000 1.308 267 A CA -1.527 50.528 52.037 0.030 0.000 0.949 267 A CB -0.367 18.684 19.000 0.085 0.000 1.148 267 A HN 0.398 nan 8.150 nan 0.000 0.545 268 P HA 0.099 nan 4.420 nan 0.000 0.268 268 P C -0.312 177.155 177.300 0.278 0.000 1.204 268 P CA 0.033 63.193 63.100 0.100 0.000 0.768 268 P CB 0.685 32.409 31.700 0.040 0.000 0.842 269 I N 5.201 125.901 120.570 0.218 0.000 2.416 269 I HA 0.153 4.324 4.170 0.000 0.000 0.288 269 I C 1.176 177.493 176.117 0.333 0.000 1.051 269 I CA 0.304 61.740 61.300 0.228 0.000 1.375 269 I CB -0.266 37.824 38.000 0.150 0.000 1.407 269 I HN 0.607 nan 8.210 nan 0.000 0.516 270 H N 6.398 125.568 119.070 0.166 0.000 2.977 270 H HA 0.778 5.334 4.556 0.000 0.000 0.350 270 H C -1.099 174.382 175.328 0.256 0.000 1.238 270 H CA -1.121 55.070 56.048 0.237 0.000 1.124 270 H CB 2.171 32.075 29.762 0.238 0.000 1.866 270 H HN 0.649 nan 8.280 nan 0.000 0.550 271 R N 0.013 120.724 120.500 0.352 0.000 2.781 271 R HA 0.657 4.997 4.340 0.000 0.000 0.269 271 R C -1.869 174.602 176.300 0.285 0.000 1.025 271 R CA -1.093 55.197 56.100 0.316 0.000 0.914 271 R CB 1.628 32.035 30.300 0.179 0.000 1.236 271 R HN 0.256 nan 8.270 nan 0.000 0.465 272 V N 2.048 122.127 119.914 0.275 0.000 2.357 272 V HA 0.313 4.433 4.120 0.000 0.000 0.284 272 V C -0.018 176.129 176.094 0.089 0.000 1.018 272 V CA -0.839 61.562 62.300 0.168 0.000 0.841 272 V CB 1.311 33.251 31.823 0.194 0.000 0.991 272 V HN 0.605 nan 8.190 nan 0.000 0.437 273 K N 3.059 123.474 120.400 0.025 0.000 2.319 273 K HA 0.100 4.420 4.320 0.000 0.000 0.265 273 K C -0.314 176.297 176.600 0.019 0.000 1.000 273 K CA -0.357 55.944 56.287 0.024 0.000 0.943 273 K CB 0.997 33.486 32.500 -0.018 0.000 0.950 273 K HN 0.699 nan 8.250 nan 0.000 0.485 274 W N 3.536 124.778 121.300 -0.096 0.000 2.303 274 W HA 0.262 4.922 4.660 0.001 0.000 0.318 274 W C -1.212 175.205 176.519 -0.170 0.000 1.362 274 W CA -0.277 56.981 57.345 -0.145 0.000 1.234 274 W CB 0.451 29.808 29.460 -0.170 0.000 1.248 274 W HN 0.090 nan 8.180 nan 0.000 0.546 275 V N 7.261 126.610 119.914 -0.942 0.000 2.623 275 V HA 0.124 4.244 4.120 0.000 0.000 0.304 275 V C -0.315 175.169 176.094 -1.017 0.000 1.054 275 V CA -1.177 60.547 62.300 -0.961 0.000 0.882 275 V CB 1.653 33.203 31.823 -0.455 0.000 1.002 275 V HN 0.519 nan 8.190 nan 0.000 0.424 276 N N 3.613 121.695 118.700 -1.030 0.000 2.663 276 N HA 0.603 5.343 4.740 0.000 0.000 0.250 276 N C -0.453 175.076 175.510 0.032 0.000 1.129 276 N CA 0.261 53.078 53.050 -0.387 0.000 0.995 276 N CB 0.673 39.036 38.487 -0.206 0.000 1.324 276 N HN 0.988 nan 8.380 nan 0.000 0.512 277 A N 1.860 124.733 122.820 0.089 0.000 2.566 277 A HA 0.385 4.705 4.320 0.000 0.000 0.297 277 A C -0.937 176.750 177.584 0.171 0.000 1.059 277 A CA -0.788 51.332 52.037 0.138 0.000 0.691 277 A CB 0.980 19.974 19.000 -0.011 0.000 1.282 277 A HN 0.416 nan 8.150 nan 0.000 0.401 278 E N 1.515 121.817 120.200 0.169 0.000 2.166 278 E HA 0.469 4.819 4.350 0.000 0.000 0.279 278 E C 0.224 176.891 176.600 0.112 0.000 1.095 278 E CA 0.217 56.709 56.400 0.153 0.000 0.888 278 E CB 0.057 29.832 29.700 0.124 0.000 1.041 278 E HN 0.617 nan 8.360 nan 0.000 0.414 279 R N 2.360 122.945 120.500 0.140 0.000 2.795 279 R HA 0.502 4.842 4.340 0.000 0.000 0.268 279 R C -0.907 175.506 176.300 0.188 0.000 1.041 279 R CA -1.057 55.121 56.100 0.129 0.000 0.927 279 R CB 1.082 31.424 30.300 0.070 0.000 1.235 279 R HN 0.356 nan 8.270 nan 0.000 0.463 280 Q N 0.414 120.325 119.800 0.186 0.000 2.365 280 Q HA 0.448 4.788 4.340 0.000 0.000 0.269 280 Q C -1.310 174.816 176.000 0.210 0.000 1.061 280 Q CA -0.986 54.965 55.803 0.247 0.000 0.816 280 Q CB 2.593 31.519 28.738 0.314 0.000 1.325 280 Q HN 0.566 nan 8.270 nan 0.000 0.446 281 S N 2.789 118.641 115.700 0.252 0.000 2.756 281 S HA 0.501 4.972 4.470 0.000 0.000 0.303 281 S C -1.141 173.576 174.600 0.195 0.000 1.135 281 S CA -0.554 57.766 58.200 0.200 0.000 1.066 281 S CB 0.241 63.598 63.200 0.263 0.000 1.008 281 S HN 0.547 nan 8.310 nan 0.000 0.482 282 L N 6.934 128.280 121.223 0.205 0.000 2.502 282 L HA 0.443 4.783 4.340 0.000 0.000 0.247 282 L C -2.328 174.634 176.870 0.153 0.000 1.180 282 L CA -1.743 53.223 54.840 0.210 0.000 0.956 282 L CB 1.169 43.396 42.059 0.281 0.000 1.282 282 L HN 0.424 nan 8.230 nan 0.000 0.470 283 P HA 0.146 nan 4.420 nan 0.000 0.277 283 P C -1.095 176.059 177.300 -0.243 0.000 1.240 283 P CA -0.244 62.712 63.100 -0.241 0.000 0.798 283 P CB 1.391 32.674 31.700 -0.695 0.000 0.979 284 F N 2.791 122.477 119.950 -0.440 0.000 2.460 284 F HA 0.472 5.001 4.527 0.002 0.000 0.341 284 F C -1.237 174.292 175.800 -0.451 0.000 1.130 284 F CA -1.358 56.411 58.000 -0.384 0.000 0.962 284 F CB 0.571 39.405 39.000 -0.276 0.000 1.171 284 F HN 0.079 nan 8.300 nan 0.000 0.436 285 F N 6.087 125.754 119.950 -0.472 0.000 2.404 285 F HA 0.369 4.897 4.527 0.001 0.000 0.358 285 F C 0.091 175.489 175.800 -0.669 0.000 1.120 285 F CA -0.958 56.803 58.000 -0.400 0.000 1.144 285 F CB 1.062 39.939 39.000 -0.205 0.000 1.133 285 F HN 0.062 nan 8.300 nan 0.000 0.495 286 V N 5.043 124.716 119.914 -0.403 0.000 2.352 286 V HA 0.087 4.208 4.120 0.000 0.000 0.253 286 V C -0.096 175.803 176.094 -0.324 0.000 1.083 286 V CA -0.270 61.725 62.300 -0.508 0.000 0.993 286 V CB -0.607 30.871 31.823 -0.574 0.000 1.111 286 V HN 0.627 nan 8.190 nan 0.000 0.490 287 N N 4.470 123.029 118.700 -0.235 0.000 2.370 287 N HA 0.629 5.369 4.740 0.000 0.000 0.303 287 N C -0.140 175.108 175.510 -0.436 0.000 1.103 287 N CA -0.622 52.218 53.050 -0.350 0.000 0.848 287 N CB 2.480 40.959 38.487 -0.013 0.000 1.235 287 N HN 0.334 nan 8.380 nan 0.000 0.496 288 L N -0.172 120.372 121.223 -1.133 0.000 2.946 288 L HA 0.551 4.891 4.340 0.000 0.000 0.189 288 L C 1.545 178.337 176.870 -0.130 0.000 1.249 288 L CA -0.868 53.710 54.840 -0.437 0.000 1.098 288 L CB -0.099 41.637 42.059 -0.538 0.000 2.064 288 L HN 0.449 nan 8.230 nan 0.000 0.522 289 G N -2.158 106.689 108.800 0.079 0.000 2.504 289 G HA2 0.133 4.093 3.960 0.000 0.000 0.288 289 G HA3 0.133 4.093 3.960 0.000 0.000 0.288 289 G C -0.026 175.045 174.900 0.285 0.000 1.182 289 G CA -0.203 45.042 45.100 0.242 0.000 0.894 289 G HN 0.527 nan 8.290 nan 0.000 0.521 290 Y N -0.266 120.191 120.300 0.263 0.000 2.207 290 Y HA -0.147 4.403 4.550 0.000 0.000 0.287 290 Y C 1.919 177.943 175.900 0.208 0.000 1.156 290 Y CA 2.335 60.589 58.100 0.257 0.000 1.182 290 Y CB 0.444 39.116 38.460 0.353 0.000 0.979 290 Y HN 0.406 nan 8.280 nan 0.000 0.521 291 D N -0.813 119.755 120.400 0.280 0.000 2.349 291 D HA 0.077 4.717 4.640 0.000 0.000 0.214 291 D C 0.139 176.527 176.300 0.146 0.000 1.063 291 D CA 0.220 54.324 54.000 0.174 0.000 0.847 291 D CB 0.052 40.980 40.800 0.212 0.000 0.933 291 D HN 0.048 nan 8.370 nan 0.000 0.513 292 S N 0.480 116.277 115.700 0.161 0.000 2.525 292 S HA 0.157 4.627 4.470 0.000 0.000 0.285 292 S C 0.037 174.679 174.600 0.070 0.000 1.283 292 S CA -0.196 58.081 58.200 0.128 0.000 1.072 292 S CB 1.619 64.871 63.200 0.086 0.000 0.867 292 S HN 0.060 nan 8.310 nan 0.000 0.492 293 V N 6.377 126.304 119.914 0.022 0.000 2.569 293 V HA 0.554 4.674 4.120 0.000 0.000 0.301 293 V C -1.018 175.048 176.094 -0.048 0.000 1.044 293 V CA -0.722 61.616 62.300 0.063 0.000 0.874 293 V CB 1.225 33.101 31.823 0.088 0.000 1.002 293 V HN 0.834 nan 8.190 nan 0.000 0.424 294 I N 5.739 126.319 120.570 0.016 0.000 2.354 294 I HA 0.436 4.606 4.170 0.000 0.000 0.292 294 I C -0.503 175.655 176.117 0.069 0.000 0.989 294 I CA -0.686 60.585 61.300 -0.048 0.000 1.188 294 I CB 1.726 39.699 38.000 -0.044 0.000 1.342 294 I HN 0.543 nan 8.210 nan 0.000 0.457 295 D N 8.468 128.922 120.400 0.090 0.000 2.371 295 D HA 0.170 4.810 4.640 0.000 0.000 0.256 295 D C -2.222 174.195 176.300 0.195 0.000 1.193 295 D CA -0.974 53.095 54.000 0.116 0.000 0.881 295 D CB 0.652 41.514 40.800 0.102 0.000 1.143 295 D HN 0.150 nan 8.370 nan 0.000 0.473 296 P HA 0.105 nan 4.420 nan 0.000 0.266 296 P C -0.556 176.818 177.300 0.124 0.000 1.195 296 P CA 0.050 63.138 63.100 -0.019 0.000 0.768 296 P CB 0.313 31.849 31.700 -0.272 0.000 0.838 297 F N -0.705 119.185 119.950 -0.099 0.000 2.726 297 F HA 0.772 5.299 4.527 -0.000 0.000 0.324 297 F C -1.097 174.623 175.800 -0.133 0.000 1.140 297 F CA -1.099 56.839 58.000 -0.104 0.000 0.964 297 F CB 1.490 40.429 39.000 -0.102 0.000 1.399 297 F HN 0.046 nan 8.300 nan 0.000 0.491 298 D N 0.792 121.156 120.400 -0.060 0.000 2.479 298 D HA 0.380 5.020 4.640 0.000 0.000 0.246 298 D C -2.393 173.817 176.300 -0.151 0.000 1.336 298 D CA -2.263 51.611 54.000 -0.211 0.000 0.967 298 D CB 2.174 42.883 40.800 -0.151 0.000 1.275 298 D HN 0.195 nan 8.370 nan 0.000 0.577 299 P HA 0.096 nan 4.420 nan 0.000 0.239 299 P C 0.810 177.840 177.300 -0.450 0.000 1.184 299 P CA 0.404 63.287 63.100 -0.361 0.000 0.760 299 P CB 0.299 31.650 31.700 -0.582 0.000 0.884 300 R N -0.889 119.391 120.500 -0.366 0.000 2.312 300 R HA 0.134 4.475 4.340 0.000 0.000 0.205 300 R C 0.407 176.630 176.300 -0.129 0.000 0.904 300 R CA 0.170 56.133 56.100 -0.229 0.000 1.052 300 R CB 0.325 30.540 30.300 -0.142 0.000 1.014 300 R HN 0.175 nan 8.270 nan 0.000 0.503 301 E N 0.445 120.575 120.200 -0.117 0.000 2.191 301 E HA 0.152 4.502 4.350 0.000 0.000 0.278 301 E C -1.941 174.620 176.600 -0.064 0.000 0.972 301 E CA -2.243 54.112 56.400 -0.074 0.000 0.804 301 E CB 1.534 31.198 29.700 -0.060 0.000 1.110 301 E HN -0.176 nan 8.360 nan 0.000 0.394 302 P HA -0.194 nan 4.420 nan 0.000 0.216 302 P C 0.779 178.054 177.300 -0.042 0.000 1.157 302 P CA 1.486 64.559 63.100 -0.045 0.000 0.880 302 P CB 0.252 31.931 31.700 -0.034 0.000 0.791 303 N N -1.604 117.074 118.700 -0.035 0.000 2.398 303 N HA 0.068 4.808 4.740 0.000 0.000 0.188 303 N C 1.220 176.713 175.510 -0.029 0.000 1.122 303 N CA 0.862 53.893 53.050 -0.031 0.000 0.866 303 N CB -1.127 37.346 38.487 -0.023 0.000 0.970 303 N HN 0.193 nan 8.380 nan 0.000 0.462 304 G N -0.137 108.645 108.800 -0.029 0.000 2.166 304 G HA2 -0.353 3.608 3.960 0.000 0.000 0.260 304 G HA3 -0.353 3.608 3.960 0.000 0.000 0.260 304 G C -0.203 174.713 174.900 0.027 0.000 0.986 304 G CA 0.551 45.650 45.100 -0.002 0.000 0.683 304 G HN 0.508 nan 8.290 nan 0.000 0.527 305 K N 0.218 120.619 120.400 0.001 0.000 2.154 305 K HA 0.574 4.894 4.320 0.000 0.000 0.264 305 K C 0.173 176.763 176.600 -0.016 0.000 1.008 305 K CA 0.162 56.452 56.287 0.004 0.000 0.937 305 K CB 1.533 34.031 32.500 -0.004 0.000 1.002 305 K HN 0.188 nan 8.250 nan 0.000 0.469 306 S N 0.461 116.149 115.700 -0.020 0.000 2.568 306 S HA 0.216 4.686 4.470 0.000 0.000 0.293 306 S C -0.661 173.911 174.600 -0.046 0.000 1.089 306 S CA -0.793 57.373 58.200 -0.057 0.000 0.945 306 S CB 1.122 64.261 63.200 -0.101 0.000 1.077 306 S HN 0.483 nan 8.310 nan 0.000 0.485 307 D N 2.224 122.594 120.400 -0.050 0.000 2.460 307 D HA 0.247 4.887 4.640 0.000 0.000 0.229 307 D C 0.004 176.286 176.300 -0.029 0.000 1.170 307 D CA 0.134 54.116 54.000 -0.030 0.000 0.827 307 D CB 0.167 40.955 40.800 -0.020 0.000 0.973 307 D HN 0.336 nan 8.370 nan 0.000 0.496 308 R N 0.646 121.110 120.500 -0.061 0.000 2.604 308 R HA 0.309 4.649 4.340 0.000 0.000 0.287 308 R C 0.260 176.552 176.300 -0.014 0.000 0.970 308 R CA -0.669 55.398 56.100 -0.055 0.000 0.946 308 R CB 1.812 31.967 30.300 -0.242 0.000 1.127 308 R HN -0.097 nan 8.270 nan 0.000 0.473 309 E N 2.347 122.596 120.200 0.082 0.000 2.248 309 E HA 0.280 4.630 4.350 0.000 0.000 0.272 309 E C -2.263 174.435 176.600 0.164 0.000 1.008 309 E CA -2.251 54.203 56.400 0.090 0.000 0.856 309 E CB 0.866 30.613 29.700 0.078 0.000 1.120 309 E HN 0.293 nan 8.360 nan 0.000 0.397 310 P HA 0.068 nan 4.420 nan 0.000 0.268 310 P C -0.637 176.749 177.300 0.144 0.000 1.205 310 P CA -0.232 62.949 63.100 0.135 0.000 0.771 310 P CB 0.338 32.092 31.700 0.090 0.000 0.858 311 L N 2.795 124.118 121.223 0.166 0.000 2.376 311 L HA 0.428 4.768 4.340 0.000 0.000 0.275 311 L C -0.131 176.847 176.870 0.180 0.000 0.987 311 L CA -0.524 54.382 54.840 0.110 0.000 0.828 311 L CB 1.474 43.516 42.059 -0.028 0.000 1.249 311 L HN 0.417 nan 8.230 nan 0.000 0.409 312 S N 3.283 119.036 115.700 0.088 0.000 2.564 312 S HA 0.090 4.561 4.470 0.000 0.000 0.278 312 S C 1.064 175.662 174.600 -0.005 0.000 1.333 312 S CA -0.041 58.191 58.200 0.054 0.000 1.048 312 S CB 0.314 63.499 63.200 -0.025 0.000 0.900 312 S HN 0.670 nan 8.310 nan 0.000 0.505 313 Y N 3.473 123.684 120.300 -0.149 0.000 2.165 313 Y HA -0.012 4.538 4.550 0.000 0.000 0.286 313 Y C 2.377 178.167 175.900 -0.184 0.000 1.155 313 Y CA 2.165 60.092 58.100 -0.288 0.000 1.164 313 Y CB -0.906 37.331 38.460 -0.371 0.000 0.978 313 Y HN 0.918 nan 8.280 nan 0.000 0.513 314 G N -0.386 108.271 108.800 -0.238 0.000 2.446 314 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 314 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 314 G C 1.352 176.028 174.900 -0.374 0.000 1.168 314 G CA 1.300 46.059 45.100 -0.568 0.000 0.771 314 G HN 0.337 nan 8.290 nan 0.000 0.551 315 D N -0.535 119.668 120.400 -0.329 0.000 2.097 315 D HA -0.136 4.504 4.640 0.000 0.000 0.195 315 D C 1.970 178.191 176.300 -0.132 0.000 0.989 315 D CA 1.051 54.956 54.000 -0.157 0.000 0.827 315 D CB -0.499 40.243 40.800 -0.098 0.000 0.966 315 D HN 0.387 nan 8.370 nan 0.000 0.456 316 Y N 1.279 121.414 120.300 -0.275 0.000 2.081 316 Y HA -0.255 4.295 4.550 -0.000 0.000 0.280 316 Y C 2.188 177.895 175.900 -0.321 0.000 1.163 316 Y CA 1.401 59.315 58.100 -0.309 0.000 1.135 316 Y CB -0.566 37.641 38.460 -0.420 0.000 0.970 316 Y HN -0.027 nan 8.280 nan 0.000 0.498 317 L N 0.785 121.723 121.223 -0.474 0.000 2.005 317 L HA -0.193 4.147 4.340 0.000 0.000 0.207 317 L C 2.639 179.340 176.870 -0.281 0.000 1.072 317 L CA 2.371 56.957 54.840 -0.423 0.000 0.744 317 L CB -1.223 40.771 42.059 -0.108 0.000 0.895 317 L HN 0.488 nan 8.230 nan 0.000 0.433 318 Q N -0.752 118.958 119.800 -0.149 0.000 2.061 318 Q HA -0.239 4.101 4.340 0.000 0.000 0.204 318 Q C 1.870 177.791 176.000 -0.130 0.000 0.984 318 Q CA 2.075 57.829 55.803 -0.083 0.000 0.846 318 Q CB -0.097 28.646 28.738 0.007 0.000 0.902 318 Q HN 0.614 nan 8.270 nan 0.000 0.421 319 N N -0.574 118.026 118.700 -0.166 0.000 2.270 319 N HA -0.076 4.664 4.740 0.000 0.000 0.181 319 N C 1.667 177.046 175.510 -0.217 0.000 1.016 319 N CA 1.136 54.091 53.050 -0.159 0.000 0.870 319 N CB -0.282 38.126 38.487 -0.132 0.000 0.979 319 N HN 0.369 nan 8.380 nan 0.000 0.431 320 G N 1.661 110.245 108.800 -0.360 0.000 2.402 320 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 320 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 320 G C 1.693 176.430 174.900 -0.271 0.000 1.162 320 G CA 0.230 45.089 45.100 -0.401 0.000 0.777 320 G HN 0.181 nan 8.290 nan 0.000 0.539 321 L N 0.237 121.313 121.223 -0.246 0.000 2.093 321 L HA -0.056 4.284 4.340 0.000 0.000 0.208 321 L C 2.955 179.753 176.870 -0.120 0.000 1.085 321 L CA 0.347 55.083 54.840 -0.173 0.000 0.755 321 L CB -0.471 41.502 42.059 -0.144 0.000 0.904 321 L HN 0.082 nan 8.230 nan 0.000 0.435 322 V N -0.823 119.023 119.914 -0.113 0.000 2.358 322 V HA -0.245 3.875 4.120 0.000 0.000 0.246 322 V C 2.571 178.611 176.094 -0.090 0.000 1.047 322 V CA 1.972 64.221 62.300 -0.086 0.000 1.035 322 V CB -0.232 31.546 31.823 -0.076 0.000 0.658 322 V HN 0.371 nan 8.190 nan 0.000 0.452 323 S N 0.030 115.665 115.700 -0.108 0.000 2.382 323 S HA -0.165 4.306 4.470 0.000 0.000 0.228 323 S C 1.855 176.390 174.600 -0.109 0.000 1.027 323 S CA 1.549 59.687 58.200 -0.103 0.000 0.991 323 S CB -0.375 62.760 63.200 -0.108 0.000 0.823 323 S HN 0.435 nan 8.310 nan 0.000 0.469 324 L N 1.710 122.866 121.223 -0.111 0.000 2.093 324 L HA 0.080 4.420 4.340 0.000 0.000 0.208 324 L C 1.837 178.665 176.870 -0.071 0.000 1.085 324 L CA 1.456 56.237 54.840 -0.098 0.000 0.755 324 L CB -0.478 41.531 42.059 -0.084 0.000 0.904 324 L HN 0.271 nan 8.230 nan 0.000 0.435 325 I N -0.365 120.172 120.570 -0.055 0.000 2.252 325 I HA -0.269 3.901 4.170 0.000 0.000 0.245 325 I C 1.983 178.064 176.117 -0.059 0.000 1.102 325 I CA 0.942 62.223 61.300 -0.032 0.000 1.385 325 I CB -0.460 37.521 38.000 -0.031 0.000 1.064 325 I HN 0.343 nan 8.210 nan 0.000 0.414 326 N N 0.852 119.507 118.700 -0.075 0.000 2.166 326 N HA -0.203 4.537 4.740 0.000 0.000 0.186 326 N C 1.764 177.212 175.510 -0.104 0.000 1.019 326 N CA 1.176 54.178 53.050 -0.079 0.000 0.856 326 N CB -0.256 38.187 38.487 -0.073 0.000 0.993 326 N HN 0.368 nan 8.380 nan 0.000 0.426 327 K N 0.393 120.708 120.400 -0.141 0.000 2.021 327 K HA 0.033 4.354 4.320 0.000 0.000 0.205 327 K C 0.329 176.774 176.600 -0.258 0.000 1.047 327 K CA 1.053 57.216 56.287 -0.207 0.000 0.943 327 K CB 0.168 32.500 32.500 -0.280 0.000 0.725 327 K HN 0.030 nan 8.250 nan 0.000 0.439 328 N N -0.397 118.140 118.700 -0.271 0.000 2.187 328 N HA 0.167 4.907 4.740 0.000 0.000 0.212 328 N C -0.695 174.718 175.510 -0.163 0.000 1.152 328 N CA 0.707 53.534 53.050 -0.372 0.000 0.872 328 N CB 1.526 39.535 38.487 -0.795 0.000 1.025 328 N HN 0.412 nan 8.380 nan 0.000 0.514 329 G N 0.986 109.748 108.800 -0.064 0.000 2.675 329 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 329 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 329 G C -0.762 174.180 174.900 0.071 0.000 1.215 329 G CA -0.923 44.181 45.100 0.007 0.000 0.777 329 G HN 0.254 nan 8.290 nan 0.000 0.638 330 Q N 0.514 120.338 119.800 0.041 0.000 2.271 330 Q HA 0.537 4.878 4.340 0.000 0.000 0.273 330 Q C 1.261 177.351 176.000 0.150 0.000 1.051 330 Q CA 0.799 56.633 55.803 0.051 0.000 0.901 330 Q CB 0.390 29.092 28.738 -0.059 0.000 1.174 330 Q HN 1.343 nan 8.270 nan 0.000 0.385 331 T N 0.000 114.687 114.554 0.222 0.000 3.816 331 T HA 0.000 4.350 4.350 0.000 0.000 0.228 331 T CA 0.000 62.252 62.100 0.253 0.000 1.349 331 T CB 0.000 68.940 68.868 0.120 0.000 0.612 331 T HN 0.000 nan 8.240 nan 0.000 0.658