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 1ohl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTAEFLETE PTEISSVLAG GYNHPLLRQW QSERQLTKNM LIFPLFISDN DATA SEQUENCE PDDFTEIDSL PNINRIGVNR LKDYLKPLVA KGLRSVILFG VPLIPGTKDP DATA SEQUENCE VGTAADDPAG PVIQGIKFIR EYFPELYIIC DVCLCEYTSH GHCGVLYDDG DATA SEQUENCE TINRERSVSR LAAVAVNYAK AGAHCVAPSD MIDGRIRDIK RGLINANLAH DATA SEQUENCE KTFVLSYAAK FSGNLYGPFR DAACSAPSNG DRKCYQLPPA GRGLARRALE DATA SEQUENCE RDMSEGADGI IVKPSTFYLD IMRDASEICK DLPICAYHVS GEYAMLHAAA DATA SEQUENCE EKGVVDLKTI AFESHQGFLR AGARLIITYL APEFLDWLDE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.066 0.000 1.140 1 M CA 0.000 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 H N 2.705 121.774 119.070 -0.001 0.000 3.026 2 H HA 0.404 4.965 4.556 0.009 0.000 0.289 2 H C -0.243 175.084 175.328 -0.002 0.000 1.022 2 H CA 1.248 57.293 56.048 -0.005 0.000 1.477 2 H CB 0.641 30.397 29.762 -0.010 0.000 1.510 2 H HN 0.587 nan 8.280 nan 0.000 0.535 3 T N 2.053 116.335 114.554 -0.454 0.000 2.932 3 T HA 0.698 5.053 4.350 0.009 0.000 0.289 3 T C -0.013 174.417 174.700 -0.449 0.000 1.039 3 T CA -0.728 61.176 62.100 -0.327 0.000 1.024 3 T CB 1.420 70.211 68.868 -0.129 0.000 1.090 3 T HN 0.796 nan 8.240 nan 0.000 0.496 4 A N 1.635 124.311 122.820 -0.241 0.000 2.491 4 A HA 0.386 4.712 4.320 0.009 0.000 0.261 4 A C 0.378 177.825 177.584 -0.229 0.000 1.101 4 A CA -0.375 51.512 52.037 -0.250 0.000 0.772 4 A CB -0.499 18.423 19.000 -0.130 0.000 1.043 4 A HN 0.929 nan 8.150 nan 0.000 0.501 5 E N 2.081 122.084 120.200 -0.328 0.000 2.216 5 E HA 0.563 4.918 4.350 0.009 0.000 0.279 5 E C -1.657 174.701 176.600 -0.403 0.000 0.997 5 E CA -0.386 55.892 56.400 -0.203 0.000 0.817 5 E CB 0.599 30.230 29.700 -0.115 0.000 1.096 5 E HN 0.486 nan 8.360 nan 0.000 0.393 6 F N 4.290 124.228 119.950 -0.021 0.000 2.496 6 F HA 0.318 4.851 4.527 0.009 0.000 0.341 6 F C -0.160 175.635 175.800 -0.008 0.000 1.134 6 F CA -0.772 57.220 58.000 -0.013 0.000 0.968 6 F CB 1.070 40.061 39.000 -0.015 0.000 1.205 6 F HN 0.301 nan 8.300 nan 0.000 0.436 7 L N 2.457 123.753 121.223 0.122 0.000 2.452 7 L HA 0.183 4.529 4.340 0.009 0.000 0.267 7 L C 0.670 177.592 176.870 0.086 0.000 1.188 7 L CA -0.325 54.562 54.840 0.078 0.000 0.821 7 L CB 0.479 42.563 42.059 0.042 0.000 1.102 7 L HN 0.588 nan 8.230 nan 0.000 0.470 8 E N 1.097 121.332 120.200 0.057 0.000 2.415 8 E HA 0.068 4.424 4.350 0.009 0.000 0.263 8 E C -0.415 176.208 176.600 0.038 0.000 0.995 8 E CA -0.036 56.390 56.400 0.043 0.000 0.915 8 E CB 0.754 30.472 29.700 0.029 0.000 0.951 8 E HN 0.566 nan 8.360 nan 0.000 0.449 9 T N 0.887 115.462 114.554 0.034 0.000 2.952 9 T HA 0.438 4.794 4.350 0.009 0.000 0.286 9 T C -0.000 174.711 174.700 0.019 0.000 1.024 9 T CA -1.039 61.079 62.100 0.029 0.000 1.029 9 T CB 1.658 70.546 68.868 0.033 0.000 1.094 9 T HN 0.306 nan 8.240 nan 0.000 0.515 10 E N 0.944 121.155 120.200 0.017 0.000 2.227 10 E HA 0.473 4.828 4.350 0.009 0.000 0.268 10 E C -2.352 174.255 176.600 0.011 0.000 0.990 10 E CA -2.151 54.256 56.400 0.013 0.000 0.856 10 E CB 0.621 30.329 29.700 0.013 0.000 1.159 10 E HN 0.478 nan 8.360 nan 0.000 0.401 11 P HA -0.025 nan 4.420 nan 0.000 0.265 11 P C -0.874 176.431 177.300 0.009 0.000 1.187 11 P CA 0.171 63.275 63.100 0.007 0.000 0.766 11 P CB 0.295 31.997 31.700 0.005 0.000 0.820 12 T N 3.066 117.625 114.554 0.008 0.000 2.934 12 T HA 0.021 4.377 4.350 0.009 0.000 0.306 12 T C 0.298 175.004 174.700 0.011 0.000 1.042 12 T CA 0.060 62.166 62.100 0.010 0.000 1.145 12 T CB 0.038 68.911 68.868 0.009 0.000 0.982 12 T HN 0.333 nan 8.240 nan 0.000 0.544 13 E N 2.733 122.940 120.200 0.013 0.000 2.259 13 E HA 0.187 4.542 4.350 0.009 0.000 0.281 13 E C 1.152 177.761 176.600 0.015 0.000 1.027 13 E CA -0.332 56.076 56.400 0.013 0.000 0.838 13 E CB 1.427 31.136 29.700 0.014 0.000 1.066 13 E HN 0.578 nan 8.360 nan 0.000 0.401 14 I N 1.823 122.401 120.570 0.014 0.000 2.248 14 I HA -0.344 3.832 4.170 0.009 0.000 0.248 14 I C 2.396 178.525 176.117 0.021 0.000 1.107 14 I CA 1.560 62.870 61.300 0.016 0.000 1.373 14 I CB -0.238 37.770 38.000 0.015 0.000 1.055 14 I HN 0.447 nan 8.210 nan 0.000 0.418 15 S N -0.862 114.850 115.700 0.020 0.000 2.500 15 S HA -0.091 4.385 4.470 0.009 0.000 0.239 15 S C 1.878 176.494 174.600 0.027 0.000 0.989 15 S CA 1.212 59.426 58.200 0.023 0.000 0.951 15 S CB -0.231 62.981 63.200 0.020 0.000 0.759 15 S HN 0.327 nan 8.310 nan 0.000 0.523 16 S N 0.860 116.576 115.700 0.026 0.000 2.425 16 S HA 0.180 4.656 4.470 0.009 0.000 0.225 16 S C 0.573 175.195 174.600 0.037 0.000 1.024 16 S CA 0.192 58.410 58.200 0.030 0.000 0.951 16 S CB -0.135 63.080 63.200 0.025 0.000 0.796 16 S HN 0.453 nan 8.310 nan 0.000 0.498 17 V N 3.699 123.633 119.914 0.034 0.000 2.390 17 V HA 0.143 4.269 4.120 0.009 0.000 0.260 17 V C 0.672 176.799 176.094 0.055 0.000 1.043 17 V CA 0.465 62.786 62.300 0.035 0.000 1.047 17 V CB -0.206 31.629 31.823 0.021 0.000 1.066 17 V HN 0.394 nan 8.190 nan 0.000 0.481 18 L N 3.419 124.693 121.223 0.084 0.000 2.642 18 L HA 0.226 4.571 4.340 0.009 0.000 0.233 18 L C 2.437 179.415 176.870 0.181 0.000 1.077 18 L CA 0.698 55.627 54.840 0.148 0.000 0.879 18 L CB -0.253 41.922 42.059 0.192 0.000 1.151 18 L HN 0.656 nan 8.230 nan 0.000 0.495 19 A N 1.136 123.976 122.820 0.033 0.000 1.986 19 A HA -0.173 4.152 4.320 0.009 0.000 0.220 19 A C 2.254 179.705 177.584 -0.222 0.000 1.171 19 A CA 1.890 53.780 52.037 -0.245 0.000 0.640 19 A CB -1.050 17.822 19.000 -0.213 0.000 0.811 19 A HN 0.433 nan 8.150 nan 0.000 0.451 20 G N -1.034 107.730 108.800 -0.059 0.000 2.535 20 G HA2 0.104 4.069 3.960 0.009 0.000 0.218 20 G HA3 0.104 4.069 3.960 0.009 0.000 0.218 20 G C 1.185 176.098 174.900 0.021 0.000 1.122 20 G CA 1.047 46.130 45.100 -0.028 0.000 0.769 20 G HN 0.752 nan 8.290 nan 0.000 0.549 21 G N -0.605 108.253 108.800 0.098 0.000 3.042 21 G HA2 0.291 4.257 3.960 0.009 0.000 0.212 21 G HA3 0.291 4.257 3.960 0.009 0.000 0.212 21 G C 0.524 175.598 174.900 0.291 0.000 1.166 21 G CA 0.502 45.723 45.100 0.201 0.000 0.767 21 G HN 0.714 nan 8.290 nan 0.000 0.546 22 Y N -1.200 119.118 120.300 0.030 0.000 2.919 22 Y HA 0.288 4.844 4.550 0.010 0.000 0.245 22 Y C 0.492 176.396 175.900 0.006 0.000 0.959 22 Y CA -1.121 56.990 58.100 0.018 0.000 1.118 22 Y CB -0.830 37.641 38.460 0.019 0.000 1.224 22 Y HN 0.075 nan 8.280 nan 0.000 0.658 23 N N -1.152 117.469 118.700 -0.131 0.000 2.270 23 N HA 0.073 4.818 4.740 0.009 0.000 0.198 23 N C -0.194 175.304 175.510 -0.021 0.000 1.117 23 N CA 0.116 53.083 53.050 -0.140 0.000 0.845 23 N CB 0.207 38.608 38.487 -0.143 0.000 0.980 23 N HN 0.546 nan 8.380 nan 0.000 0.486 24 H N -0.576 118.432 119.070 -0.103 0.000 2.851 24 H HA 0.254 4.815 4.556 0.009 0.000 0.372 24 H C -2.167 173.087 175.328 -0.123 0.000 1.158 24 H CA -1.785 54.190 56.048 -0.122 0.000 1.159 24 H CB 2.626 32.288 29.762 -0.166 0.000 1.757 24 H HN -0.251 nan 8.280 nan 0.000 0.546 25 P HA -0.184 nan 4.420 nan 0.000 0.215 25 P C 1.685 178.944 177.300 -0.068 0.000 1.157 25 P CA 0.842 63.821 63.100 -0.203 0.000 0.874 25 P CB 0.301 31.815 31.700 -0.309 0.000 0.790 26 L N -1.005 120.263 121.223 0.075 0.000 2.083 26 L HA -0.132 4.213 4.340 0.009 0.000 0.209 26 L C 2.226 178.838 176.870 -0.429 0.000 1.083 26 L CA 1.681 56.410 54.840 -0.186 0.000 0.752 26 L CB -1.403 40.455 42.059 -0.335 0.000 0.899 26 L HN -0.107 nan 8.230 nan 0.000 0.433 27 L N -0.839 120.197 121.223 -0.312 0.000 2.079 27 L HA -0.221 4.124 4.340 0.009 0.000 0.210 27 L C 2.673 179.563 176.870 0.033 0.000 1.081 27 L CA 1.311 56.034 54.840 -0.194 0.000 0.752 27 L CB -0.503 41.531 42.059 -0.042 0.000 0.896 27 L HN 0.278 nan 8.230 nan 0.000 0.433 28 R N -0.485 120.036 120.500 0.035 0.000 2.189 28 R HA -0.160 4.185 4.340 0.009 0.000 0.223 28 R C 2.134 178.478 176.300 0.074 0.000 1.092 28 R CA 0.879 57.020 56.100 0.067 0.000 0.989 28 R CB -0.159 30.167 30.300 0.043 0.000 0.876 28 R HN 0.527 nan 8.270 nan 0.000 0.457 29 Q N -1.021 118.820 119.800 0.068 0.000 2.163 29 Q HA -0.092 4.254 4.340 0.009 0.000 0.198 29 Q C 1.362 177.526 176.000 0.273 0.000 0.954 29 Q CA 0.743 56.624 55.803 0.130 0.000 0.851 29 Q CB 0.161 28.962 28.738 0.106 0.000 0.928 29 Q HN 0.346 nan 8.270 nan 0.000 0.459 30 W N 0.964 122.290 121.300 0.044 0.000 2.467 30 W HA -0.056 4.610 4.660 0.010 0.000 0.275 30 W C 1.809 178.346 176.519 0.031 0.000 1.239 30 W CA 0.497 57.863 57.345 0.036 0.000 1.266 30 W CB -0.169 29.313 29.460 0.037 0.000 1.112 30 W HN 0.182 nan 8.180 nan 0.000 0.576 31 Q N 0.157 120.114 119.800 0.260 0.000 2.435 31 Q HA -0.017 4.329 4.340 0.009 0.000 0.207 31 Q C 1.010 177.066 176.000 0.093 0.000 0.956 31 Q CA 0.703 56.594 55.803 0.147 0.000 0.917 31 Q CB -0.611 28.187 28.738 0.102 0.000 0.997 31 Q HN 0.225 nan 8.270 nan 0.000 0.497 32 S N 0.215 115.979 115.700 0.105 0.000 2.528 32 S HA 0.129 4.604 4.470 0.009 0.000 0.277 32 S C 0.873 175.510 174.600 0.062 0.000 1.297 32 S CA -0.474 57.770 58.200 0.073 0.000 1.052 32 S CB 1.339 64.588 63.200 0.082 0.000 0.917 32 S HN 0.114 nan 8.310 nan 0.000 0.492 33 E N 2.224 122.450 120.200 0.043 0.000 2.204 33 E HA -0.012 4.344 4.350 0.009 0.000 0.194 33 E C 0.469 177.088 176.600 0.032 0.000 0.989 33 E CA 0.790 57.210 56.400 0.033 0.000 0.824 33 E CB 0.147 29.863 29.700 0.027 0.000 0.756 33 E HN 0.608 nan 8.360 nan 0.000 0.477 34 R N 0.215 120.738 120.500 0.039 0.000 2.604 34 R HA 0.236 4.582 4.340 0.009 0.000 0.281 34 R C -1.083 175.246 176.300 0.049 0.000 1.020 34 R CA -0.323 55.800 56.100 0.037 0.000 0.899 34 R CB 1.975 32.293 30.300 0.031 0.000 1.205 34 R HN -0.054 nan 8.270 nan 0.000 0.450 35 Q N 2.202 122.032 119.800 0.051 0.000 2.256 35 Q HA 0.276 4.622 4.340 0.009 0.000 0.257 35 Q C -0.791 175.243 176.000 0.055 0.000 0.936 35 Q CA -1.052 54.792 55.803 0.067 0.000 0.903 35 Q CB 2.100 30.885 28.738 0.080 0.000 1.263 35 Q HN 0.285 nan 8.270 nan 0.000 0.440 36 L N 3.053 124.318 121.223 0.069 0.000 2.477 36 L HA 0.156 4.501 4.340 0.009 0.000 0.272 36 L C -0.349 176.553 176.870 0.053 0.000 1.157 36 L CA 0.830 55.695 54.840 0.041 0.000 0.889 36 L CB 0.330 42.412 42.059 0.039 0.000 1.158 36 L HN 0.715 nan 8.230 nan 0.000 0.473 37 T N 0.734 115.298 114.554 0.016 0.000 2.924 37 T HA 0.415 4.771 4.350 0.009 0.000 0.291 37 T C 0.892 175.591 174.700 -0.002 0.000 1.045 37 T CA -0.866 61.248 62.100 0.023 0.000 1.015 37 T CB 1.398 70.275 68.868 0.015 0.000 1.103 37 T HN 0.608 nan 8.240 nan 0.000 0.496 38 K N 0.850 121.259 120.400 0.015 0.000 2.103 38 K HA -0.140 4.185 4.320 0.009 0.000 0.207 38 K C 1.981 178.564 176.600 -0.028 0.000 1.048 38 K CA 1.923 58.210 56.287 0.001 0.000 0.930 38 K CB -0.275 32.233 32.500 0.014 0.000 0.716 38 K HN 0.816 nan 8.250 nan 0.000 0.444 39 N N -0.016 118.664 118.700 -0.033 0.000 2.571 39 N HA -0.096 4.649 4.740 0.009 0.000 0.189 39 N C 1.218 176.681 175.510 -0.078 0.000 1.154 39 N CA 0.264 53.280 53.050 -0.057 0.000 0.907 39 N CB 0.038 38.489 38.487 -0.060 0.000 0.977 39 N HN 0.199 nan 8.380 nan 0.000 0.449 40 M N 0.427 119.984 119.600 -0.071 0.000 2.441 40 M HA 0.233 4.719 4.480 0.009 0.000 0.244 40 M C -0.045 176.200 176.300 -0.091 0.000 1.122 40 M CA 0.038 55.287 55.300 -0.085 0.000 1.041 40 M CB 0.477 33.035 32.600 -0.070 0.000 1.438 40 M HN 0.070 nan 8.290 nan 0.000 0.484 41 L N 1.718 122.895 121.223 -0.078 0.000 2.331 41 L HA 0.367 4.713 4.340 0.009 0.000 0.278 41 L C -0.507 176.337 176.870 -0.043 0.000 1.106 41 L CA -0.102 54.700 54.840 -0.062 0.000 0.824 41 L CB 0.571 42.601 42.059 -0.049 0.000 1.142 41 L HN 0.128 nan 8.230 nan 0.000 0.443 42 I N 3.609 124.152 120.570 -0.044 0.000 2.411 42 I HA 0.243 4.419 4.170 0.009 0.000 0.284 42 I C -0.694 175.437 176.117 0.024 0.000 1.012 42 I CA -0.345 60.935 61.300 -0.034 0.000 1.119 42 I CB 1.640 39.575 38.000 -0.107 0.000 1.261 42 I HN 0.349 nan 8.210 nan 0.000 0.448 43 F N 9.408 129.294 119.950 -0.106 0.000 2.411 43 F HA 0.559 5.092 4.527 0.009 0.000 0.355 43 F C -2.391 173.361 175.800 -0.081 0.000 1.117 43 F CA -3.053 54.893 58.000 -0.090 0.000 1.139 43 F CB 0.916 39.895 39.000 -0.035 0.000 1.120 43 F HN 0.208 nan 8.300 nan 0.000 0.493 44 P HA 0.346 nan 4.420 nan 0.000 0.275 44 P C -1.106 175.792 177.300 -0.669 0.000 1.228 44 P CA -0.126 62.715 63.100 -0.433 0.000 0.786 44 P CB 0.906 32.416 31.700 -0.317 0.000 0.927 45 L N 2.549 123.494 121.223 -0.463 0.000 2.410 45 L HA 0.468 4.814 4.340 0.009 0.000 0.270 45 L C -0.743 175.858 176.870 -0.448 0.000 0.983 45 L CA -0.532 54.064 54.840 -0.406 0.000 0.822 45 L CB 1.570 43.515 42.059 -0.191 0.000 1.285 45 L HN 0.287 nan 8.230 nan 0.000 0.409 46 F N 4.127 124.048 119.950 -0.049 0.000 2.291 46 F HA 0.383 4.916 4.527 0.009 0.000 0.368 46 F C 0.280 176.026 175.800 -0.090 0.000 1.085 46 F CA -0.672 57.297 58.000 -0.051 0.000 1.165 46 F CB 0.735 39.639 39.000 -0.159 0.000 1.429 46 F HN 0.151 nan 8.300 nan 0.000 0.503 47 I N 2.132 122.738 120.570 0.059 0.000 2.396 47 I HA 0.122 4.298 4.170 0.009 0.000 0.289 47 I C 0.621 176.753 176.117 0.024 0.000 1.056 47 I CA 0.004 61.309 61.300 0.009 0.000 1.365 47 I CB 0.887 38.880 38.000 -0.013 0.000 1.407 47 I HN 0.445 nan 8.210 nan 0.000 0.509 48 S N 4.263 119.960 115.700 -0.006 0.000 2.654 48 S HA 0.241 4.716 4.470 0.009 0.000 0.283 48 S C 0.740 175.342 174.600 0.002 0.000 1.180 48 S CA -0.643 57.550 58.200 -0.011 0.000 1.021 48 S CB 1.463 64.642 63.200 -0.036 0.000 1.018 48 S HN 0.639 nan 8.310 nan 0.000 0.532 49 D N 1.106 121.511 120.400 0.007 0.000 2.336 49 D HA 0.001 4.647 4.640 0.009 0.000 0.229 49 D C 0.079 176.386 176.300 0.012 0.000 1.061 49 D CA 0.130 54.142 54.000 0.020 0.000 0.875 49 D CB -0.582 40.237 40.800 0.032 0.000 0.904 49 D HN 0.396 nan 8.370 nan 0.000 0.525 50 N N 1.365 120.065 118.700 0.001 0.000 2.609 50 N HA 0.126 4.872 4.740 0.009 0.000 0.234 50 N C -1.745 173.767 175.510 0.003 0.000 1.001 50 N CA -2.128 50.923 53.050 0.002 0.000 0.926 50 N CB 1.639 40.124 38.487 -0.005 0.000 1.130 50 N HN -0.185 nan 8.380 nan 0.000 0.510 51 P HA -0.134 nan 4.420 nan 0.000 0.219 51 P C -0.173 177.131 177.300 0.007 0.000 1.145 51 P CA 1.329 64.433 63.100 0.007 0.000 0.813 51 P CB 0.464 32.176 31.700 0.021 0.000 0.771 52 D N -1.004 119.404 120.400 0.014 0.000 2.368 52 D HA 0.080 4.726 4.640 0.009 0.000 0.218 52 D C 0.204 176.528 176.300 0.041 0.000 1.112 52 D CA -0.077 53.935 54.000 0.021 0.000 0.834 52 D CB -0.073 40.737 40.800 0.017 0.000 0.953 52 D HN 0.128 nan 8.370 nan 0.000 0.505 53 D N -0.165 120.257 120.400 0.037 0.000 2.368 53 D HA 0.126 4.771 4.640 0.009 0.000 0.240 53 D C -0.264 176.122 176.300 0.143 0.000 1.169 53 D CA 0.260 54.287 54.000 0.045 0.000 0.906 53 D CB 0.640 41.436 40.800 -0.007 0.000 1.187 53 D HN -0.060 nan 8.370 nan 0.000 0.435 54 F N 0.387 120.294 119.950 -0.072 0.000 2.580 54 F HA 0.019 4.552 4.527 0.010 0.000 0.404 54 F C -0.606 175.154 175.800 -0.067 0.000 1.289 54 F CA -0.216 57.735 58.000 -0.081 0.000 1.052 54 F CB -0.118 38.844 39.000 -0.062 0.000 2.111 54 F HN 0.078 nan 8.300 nan 0.000 0.458 55 T N 1.580 116.014 114.554 -0.200 0.000 2.884 55 T HA 0.260 4.616 4.350 0.009 0.000 0.298 55 T C 0.046 174.581 174.700 -0.276 0.000 0.998 55 T CA -0.196 61.796 62.100 -0.180 0.000 1.124 55 T CB 0.956 69.739 68.868 -0.141 0.000 0.931 55 T HN 0.240 nan 8.240 nan 0.000 0.531 56 E N 2.218 122.300 120.200 -0.197 0.000 2.259 56 E HA 0.289 4.644 4.350 0.009 0.000 0.281 56 E C -0.476 176.013 176.600 -0.185 0.000 1.027 56 E CA -0.433 55.851 56.400 -0.193 0.000 0.838 56 E CB 0.982 30.614 29.700 -0.113 0.000 1.066 56 E HN 0.498 nan 8.360 nan 0.000 0.401 57 I N 3.804 124.247 120.570 -0.212 0.000 2.301 57 I HA -0.032 4.143 4.170 0.009 0.000 0.292 57 I C 0.786 176.798 176.117 -0.175 0.000 1.046 57 I CA -0.136 61.026 61.300 -0.231 0.000 1.282 57 I CB 0.639 38.439 38.000 -0.333 0.000 1.409 57 I HN 0.561 nan 8.210 nan 0.000 0.484 58 D N 3.348 123.658 120.400 -0.149 0.000 2.177 58 D HA -0.327 4.319 4.640 0.009 0.000 0.189 58 D C 1.859 178.091 176.300 -0.113 0.000 1.002 58 D CA 2.071 56.002 54.000 -0.115 0.000 0.845 58 D CB -0.453 40.285 40.800 -0.102 0.000 0.960 58 D HN 0.556 nan 8.370 nan 0.000 0.447 59 S N -1.171 114.455 115.700 -0.123 0.000 2.603 59 S HA 0.020 4.496 4.470 0.009 0.000 0.229 59 S C 0.574 175.111 174.600 -0.105 0.000 0.972 59 S CA -0.178 57.958 58.200 -0.106 0.000 0.935 59 S CB -0.160 62.980 63.200 -0.101 0.000 0.769 59 S HN 0.198 nan 8.310 nan 0.000 0.536 60 L N 2.616 123.764 121.223 -0.126 0.000 2.417 60 L HA 0.555 4.901 4.340 0.009 0.000 0.259 60 L C -2.842 174.004 176.870 -0.040 0.000 1.023 60 L CA -2.496 52.295 54.840 -0.081 0.000 0.901 60 L CB 1.252 43.193 42.059 -0.197 0.000 1.227 60 L HN -0.128 nan 8.230 nan 0.000 0.454 61 P HA 0.119 nan 4.420 nan 0.000 0.262 61 P C -0.036 177.271 177.300 0.012 0.000 1.182 61 P CA 0.475 63.471 63.100 -0.173 0.000 0.761 61 P CB 0.307 31.637 31.700 -0.617 0.000 0.795 62 N N -0.069 118.644 118.700 0.022 0.000 2.778 62 N HA -0.154 4.591 4.740 0.009 0.000 0.249 62 N C -0.356 175.255 175.510 0.169 0.000 1.069 62 N CA 1.057 54.177 53.050 0.117 0.000 0.831 62 N CB -1.290 37.303 38.487 0.176 0.000 1.142 62 N HN 0.374 nan 8.380 nan 0.000 0.573 63 I N 0.780 121.406 120.570 0.093 0.000 2.530 63 I HA 0.362 4.538 4.170 0.009 0.000 0.297 63 I C 0.348 176.403 176.117 -0.103 0.000 1.011 63 I CA -0.360 60.986 61.300 0.076 0.000 1.107 63 I CB 1.919 39.965 38.000 0.076 0.000 1.285 63 I HN -0.048 nan 8.210 nan 0.000 0.436 64 N N 3.193 121.772 118.700 -0.203 0.000 2.629 64 N HA 0.503 5.249 4.740 0.009 0.000 0.279 64 N C -0.727 174.582 175.510 -0.335 0.000 1.344 64 N CA -0.928 51.875 53.050 -0.411 0.000 0.789 64 N CB 1.562 39.512 38.487 -0.895 0.000 1.508 64 N HN 0.389 nan 8.380 nan 0.000 0.516 65 R N 1.345 121.634 120.500 -0.350 0.000 2.233 65 R HA 0.452 4.798 4.340 0.009 0.000 0.334 65 R C -0.946 175.219 176.300 -0.226 0.000 1.037 65 R CA -0.316 55.657 56.100 -0.212 0.000 0.920 65 R CB -0.228 29.954 30.300 -0.197 0.000 1.137 65 R HN 0.554 nan 8.270 nan 0.000 0.492 66 I N 2.495 122.953 120.570 -0.187 0.000 2.488 66 I HA 0.416 4.592 4.170 0.009 0.000 0.299 66 I C 0.958 177.039 176.117 -0.060 0.000 0.984 66 I CA -0.866 60.368 61.300 -0.111 0.000 1.250 66 I CB 1.831 39.735 38.000 -0.160 0.000 1.389 66 I HN 0.563 nan 8.210 nan 0.000 0.488 67 G N 2.480 111.266 108.800 -0.022 0.000 2.434 67 G HA2 0.442 4.407 3.960 0.009 0.000 0.330 67 G HA3 0.442 4.407 3.960 0.009 0.000 0.330 67 G C 0.999 175.846 174.900 -0.088 0.000 1.155 67 G CA -0.493 44.585 45.100 -0.036 0.000 0.917 67 G HN 0.657 nan 8.290 nan 0.000 0.493 68 V N -0.220 119.630 119.914 -0.106 0.000 2.317 68 V HA -0.268 3.858 4.120 0.009 0.000 0.251 68 V C 2.036 177.991 176.094 -0.231 0.000 1.065 68 V CA 2.109 64.282 62.300 -0.212 0.000 1.049 68 V CB -0.662 31.130 31.823 -0.052 0.000 0.651 68 V HN 0.569 nan 8.190 nan 0.000 0.450 69 N N 0.506 119.165 118.700 -0.068 0.000 2.573 69 N HA -0.045 4.701 4.740 0.009 0.000 0.187 69 N C 1.577 177.061 175.510 -0.043 0.000 1.107 69 N CA 0.925 53.963 53.050 -0.020 0.000 0.918 69 N CB -0.317 38.178 38.487 0.014 0.000 0.966 69 N HN 0.556 nan 8.380 nan 0.000 0.448 70 R N -0.098 120.361 120.500 -0.069 0.000 2.437 70 R HA 0.282 4.628 4.340 0.009 0.000 0.257 70 R C 1.836 178.123 176.300 -0.020 0.000 0.927 70 R CA -0.213 55.863 56.100 -0.040 0.000 1.078 70 R CB -0.023 30.285 30.300 0.014 0.000 1.161 70 R HN 0.232 nan 8.270 nan 0.000 0.529 71 L N 0.741 121.870 121.223 -0.158 0.000 2.027 71 L HA -0.128 4.218 4.340 0.009 0.000 0.206 71 L C 2.586 179.517 176.870 0.102 0.000 1.074 71 L CA 1.478 56.215 54.840 -0.172 0.000 0.745 71 L CB -0.298 41.356 42.059 -0.674 0.000 0.898 71 L HN 0.131 nan 8.230 nan 0.000 0.433 72 K N 0.171 120.692 120.400 0.203 0.000 2.001 72 K HA -0.248 4.077 4.320 0.009 0.000 0.214 72 K C 1.649 178.473 176.600 0.373 0.000 1.050 72 K CA 2.179 58.766 56.287 0.500 0.000 0.934 72 K CB -0.077 32.579 32.500 0.261 0.000 0.718 72 K HN 0.225 nan 8.250 nan 0.000 0.443 73 D N -0.757 119.759 120.400 0.195 0.000 2.263 73 D HA -0.155 4.491 4.640 0.009 0.000 0.208 73 D C 1.557 177.947 176.300 0.150 0.000 0.971 73 D CA 0.815 54.895 54.000 0.133 0.000 0.867 73 D CB -0.111 40.716 40.800 0.044 0.000 0.929 73 D HN 0.322 nan 8.370 nan 0.000 0.492 74 Y N 0.757 121.090 120.300 0.054 0.000 2.269 74 Y HA 0.038 4.594 4.550 0.009 0.000 0.294 74 Y C 2.033 177.962 175.900 0.048 0.000 1.120 74 Y CA 0.984 59.128 58.100 0.074 0.000 1.159 74 Y CB -0.150 38.400 38.460 0.150 0.000 1.024 74 Y HN -0.122 nan 8.280 nan 0.000 0.532 75 L N -0.195 121.045 121.223 0.028 0.000 2.131 75 L HA -0.151 4.195 4.340 0.009 0.000 0.206 75 L C 2.413 179.134 176.870 -0.249 0.000 1.087 75 L CA 1.065 55.746 54.840 -0.265 0.000 0.767 75 L CB -0.520 41.145 42.059 -0.657 0.000 0.917 75 L HN 0.106 nan 8.230 nan 0.000 0.441 76 K N 0.202 120.631 120.400 0.048 0.000 2.032 76 K HA -0.219 4.106 4.320 0.009 0.000 0.218 76 K C -0.291 176.332 176.600 0.038 0.000 1.054 76 K CA 2.307 58.699 56.287 0.176 0.000 0.941 76 K CB -1.134 31.506 32.500 0.234 0.000 0.720 76 K HN 0.272 nan 8.250 nan 0.000 0.449 77 P HA -0.167 nan 4.420 nan 0.000 0.215 77 P C 1.527 178.766 177.300 -0.102 0.000 1.157 77 P CA 1.458 64.524 63.100 -0.057 0.000 0.863 77 P CB -0.114 31.538 31.700 -0.079 0.000 0.787 78 L N -0.682 120.435 121.223 -0.177 0.000 2.012 78 L HA -0.146 4.200 4.340 0.009 0.000 0.210 78 L C 2.704 179.492 176.870 -0.136 0.000 1.073 78 L CA 1.427 56.145 54.840 -0.204 0.000 0.748 78 L CB -1.308 40.580 42.059 -0.284 0.000 0.891 78 L HN -0.171 nan 8.230 nan 0.000 0.431 79 V N 0.146 119.985 119.914 -0.125 0.000 2.490 79 V HA -0.278 3.847 4.120 0.009 0.000 0.250 79 V C 2.695 178.784 176.094 -0.008 0.000 1.061 79 V CA 1.738 64.002 62.300 -0.061 0.000 1.064 79 V CB -0.856 30.946 31.823 -0.035 0.000 0.670 79 V HN 0.493 nan 8.190 nan 0.000 0.461 80 A N -0.616 122.203 122.820 -0.002 0.000 2.015 80 A HA -0.151 4.175 4.320 0.009 0.000 0.219 80 A C 2.183 179.762 177.584 -0.009 0.000 1.163 80 A CA 1.296 53.341 52.037 0.012 0.000 0.646 80 A CB -0.311 18.701 19.000 0.019 0.000 0.806 80 A HN 0.532 nan 8.150 nan 0.000 0.448 81 K N -1.482 118.896 120.400 -0.037 0.000 2.487 81 K HA 0.191 4.517 4.320 0.009 0.000 0.192 81 K C 0.945 177.524 176.600 -0.035 0.000 1.027 81 K CA 0.523 56.784 56.287 -0.044 0.000 1.054 81 K CB 0.073 32.524 32.500 -0.081 0.000 0.824 81 K HN 0.626 nan 8.250 nan 0.000 0.510 82 G N 1.403 110.186 108.800 -0.029 0.000 2.192 82 G HA2 -0.193 3.773 3.960 0.009 0.000 0.193 82 G HA3 -0.193 3.773 3.960 0.009 0.000 0.193 82 G C -0.257 174.625 174.900 -0.030 0.000 0.999 82 G CA -0.549 44.539 45.100 -0.020 0.000 0.659 82 G HN 0.169 nan 8.290 nan 0.000 0.503 83 L N 1.514 122.707 121.223 -0.050 0.000 2.513 83 L HA 0.522 4.868 4.340 0.009 0.000 0.272 83 L C 1.469 178.327 176.870 -0.021 0.000 1.187 83 L CA 0.370 55.180 54.840 -0.049 0.000 0.895 83 L CB 0.390 42.403 42.059 -0.076 0.000 1.147 83 L HN 0.170 nan 8.230 nan 0.000 0.483 84 R N 2.244 122.735 120.500 -0.014 0.000 2.307 84 R HA 0.297 4.643 4.340 0.009 0.000 0.200 84 R C 0.103 176.419 176.300 0.026 0.000 0.893 84 R CA 0.312 56.409 56.100 -0.004 0.000 1.042 84 R CB 0.245 30.523 30.300 -0.036 0.000 1.059 84 R HN 0.674 nan 8.270 nan 0.000 0.530 85 S N 0.004 115.723 115.700 0.032 0.000 2.570 85 S HA 0.571 5.047 4.470 0.009 0.000 0.270 85 S C -1.316 173.321 174.600 0.061 0.000 1.149 85 S CA -0.585 57.660 58.200 0.075 0.000 0.837 85 S CB 1.750 65.002 63.200 0.087 0.000 1.124 85 S HN -0.014 nan 8.310 nan 0.000 0.465 86 V N 1.307 121.250 119.914 0.049 0.000 3.049 86 V HA 0.786 4.912 4.120 0.009 0.000 0.309 86 V C -0.952 175.111 176.094 -0.051 0.000 1.148 86 V CA -0.883 61.424 62.300 0.012 0.000 0.990 86 V CB 1.634 33.468 31.823 0.018 0.000 1.039 86 V HN 0.986 nan 8.190 nan 0.000 0.430 87 I N 3.508 124.015 120.570 -0.106 0.000 2.382 87 I HA 0.519 4.695 4.170 0.009 0.000 0.286 87 I C -0.807 175.160 176.117 -0.249 0.000 1.002 87 I CA -0.782 60.415 61.300 -0.172 0.000 1.135 87 I CB 1.078 38.987 38.000 -0.152 0.000 1.288 87 I HN 0.688 nan 8.210 nan 0.000 0.448 88 L N 7.597 128.637 121.223 -0.305 0.000 2.349 88 L HA 0.387 4.733 4.340 0.009 0.000 0.275 88 L C -1.103 175.489 176.870 -0.462 0.000 1.115 88 L CA -0.154 54.511 54.840 -0.292 0.000 0.820 88 L CB 0.600 42.519 42.059 -0.234 0.000 1.135 88 L HN 0.522 nan 8.230 nan 0.000 0.445 89 F N 0.634 120.511 119.950 -0.123 0.000 2.536 89 F HA 0.478 5.011 4.527 0.009 0.000 0.322 89 F C 0.751 176.578 175.800 0.044 0.000 1.144 89 F CA -0.614 57.389 58.000 0.004 0.000 0.924 89 F CB 1.985 40.978 39.000 -0.011 0.000 1.181 89 F HN 0.436 nan 8.300 nan 0.000 0.438 90 G N 1.670 110.625 108.800 0.259 0.000 2.395 90 G HA2 0.519 4.485 3.960 0.009 0.000 0.283 90 G HA3 0.519 4.485 3.960 0.009 0.000 0.283 90 G C -0.972 173.964 174.900 0.059 0.000 1.178 90 G CA -0.463 44.752 45.100 0.191 0.000 0.837 90 G HN 0.466 nan 8.290 nan 0.000 0.518 91 V N 4.422 124.351 119.914 0.025 0.000 2.384 91 V HA 0.230 4.356 4.120 0.009 0.000 0.257 91 V C -2.110 173.949 176.094 -0.058 0.000 0.969 91 V CA -1.337 60.922 62.300 -0.068 0.000 0.910 91 V CB 1.178 32.958 31.823 -0.071 0.000 1.150 91 V HN 0.690 nan 8.190 nan 0.000 0.481 92 P HA 0.180 nan 4.420 nan 0.000 0.269 92 P C 0.539 177.817 177.300 -0.037 0.000 1.252 92 P CA 0.294 63.395 63.100 0.001 0.000 0.780 92 P CB 1.408 33.152 31.700 0.072 0.000 0.829 93 L N 3.210 124.415 121.223 -0.029 0.000 2.463 93 L HA 0.173 4.518 4.340 0.009 0.000 0.219 93 L C 1.344 178.199 176.870 -0.024 0.000 1.088 93 L CA -0.148 54.667 54.840 -0.041 0.000 0.849 93 L CB -0.157 41.874 42.059 -0.047 0.000 1.012 93 L HN 0.257 nan 8.230 nan 0.000 0.468 94 I N 1.783 122.349 120.570 -0.007 0.000 2.752 94 I HA -0.023 4.153 4.170 0.009 0.000 0.289 94 I C -1.865 174.251 176.117 -0.001 0.000 1.197 94 I CA -1.371 59.928 61.300 -0.001 0.000 1.432 94 I CB -0.002 38.005 38.000 0.010 0.000 1.359 94 I HN -0.166 nan 8.210 nan 0.000 0.571 95 P HA 0.092 nan 4.420 nan 0.000 0.269 95 P C 0.638 177.939 177.300 0.002 0.000 1.209 95 P CA 0.247 63.344 63.100 -0.005 0.000 0.776 95 P CB 0.644 32.340 31.700 -0.007 0.000 0.876 96 G N 1.294 110.095 108.800 0.001 0.000 2.143 96 G HA2 -0.269 3.697 3.960 0.009 0.000 0.248 96 G HA3 -0.269 3.697 3.960 0.009 0.000 0.248 96 G C 0.923 175.831 174.900 0.014 0.000 0.991 96 G CA 0.618 45.722 45.100 0.006 0.000 0.689 96 G HN 0.512 nan 8.290 nan 0.000 0.522 97 T N -0.101 114.464 114.554 0.018 0.000 2.983 97 T HA 0.159 4.514 4.350 0.009 0.000 0.250 97 T C 1.321 176.050 174.700 0.049 0.000 1.037 97 T CA 0.981 63.105 62.100 0.039 0.000 1.142 97 T CB 0.088 68.987 68.868 0.052 0.000 0.876 97 T HN 0.448 nan 8.240 nan 0.000 0.455 98 K N 2.921 123.337 120.400 0.027 0.000 2.270 98 K HA 0.356 4.681 4.320 0.009 0.000 0.276 98 K C -0.628 175.971 176.600 -0.002 0.000 1.023 98 K CA -0.223 56.073 56.287 0.015 0.000 0.955 98 K CB 0.763 33.248 32.500 -0.026 0.000 0.975 98 K HN 0.371 nan 8.250 nan 0.000 0.471 99 D N 1.626 122.019 120.400 -0.012 0.000 2.664 99 D HA 0.213 4.858 4.640 0.009 0.000 0.292 99 D C -2.561 173.716 176.300 -0.040 0.000 1.214 99 D CA -1.876 52.116 54.000 -0.014 0.000 0.932 99 D CB 0.772 41.575 40.800 0.006 0.000 1.420 99 D HN 0.029 nan 8.370 nan 0.000 0.471 100 P HA 0.013 nan 4.420 nan 0.000 0.222 100 P C 1.088 178.444 177.300 0.093 0.000 1.147 100 P CA 1.173 64.324 63.100 0.085 0.000 0.790 100 P CB 0.179 31.943 31.700 0.105 0.000 0.780 101 V N -6.106 113.829 119.914 0.035 0.000 3.276 101 V HA 0.587 4.713 4.120 0.009 0.000 0.319 101 V C 1.058 177.154 176.094 0.002 0.000 1.427 101 V CA 0.067 62.381 62.300 0.024 0.000 1.102 101 V CB -0.742 31.083 31.823 0.003 0.000 1.020 101 V HN 0.203 nan 8.190 nan 0.000 0.456 102 G N 1.275 110.078 108.800 0.006 0.000 2.323 102 G HA2 -0.314 3.652 3.960 0.009 0.000 0.292 102 G HA3 -0.314 3.652 3.960 0.009 0.000 0.292 102 G C 0.547 175.426 174.900 -0.035 0.000 1.040 102 G CA 0.941 46.059 45.100 0.029 0.000 0.942 102 G HN 0.564 nan 8.290 nan 0.000 0.506 103 T N 0.369 114.907 114.554 -0.026 0.000 2.699 103 T HA -0.089 4.266 4.350 0.009 0.000 0.268 103 T C 2.771 177.423 174.700 -0.080 0.000 1.036 103 T CA 2.336 64.407 62.100 -0.048 0.000 1.147 103 T CB -0.255 68.601 68.868 -0.021 0.000 0.862 103 T HN 1.299 nan 8.240 nan 0.000 0.446 104 A N 1.108 123.902 122.820 -0.043 0.000 2.121 104 A HA 0.268 4.594 4.320 0.009 0.000 0.218 104 A C 2.584 179.973 177.584 -0.324 0.000 1.154 104 A CA 1.507 53.517 52.037 -0.045 0.000 0.679 104 A CB -0.911 18.171 19.000 0.137 0.000 0.795 104 A HN 0.512 nan 8.150 nan 0.000 0.458 105 A N 1.295 123.719 122.820 -0.659 0.000 1.903 105 A HA -0.217 4.109 4.320 0.009 0.000 0.219 105 A C 1.383 178.653 177.584 -0.523 0.000 1.191 105 A CA 1.956 53.294 52.037 -1.165 0.000 0.638 105 A CB -0.521 18.062 19.000 -0.695 0.000 0.823 105 A HN 0.633 nan 8.150 nan 0.000 0.451 106 D N -0.865 119.352 120.400 -0.305 0.000 2.559 106 D HA 0.200 4.845 4.640 0.009 0.000 0.234 106 D C -0.363 175.901 176.300 -0.059 0.000 1.226 106 D CA -0.343 53.564 54.000 -0.154 0.000 0.830 106 D CB -0.470 40.188 40.800 -0.237 0.000 1.028 106 D HN 0.247 nan 8.370 nan 0.000 0.492 107 D N 1.530 121.895 120.400 -0.057 0.000 2.382 107 D HA 0.037 4.683 4.640 0.009 0.000 0.259 107 D C -1.348 174.967 176.300 0.024 0.000 1.224 107 D CA -1.784 52.209 54.000 -0.011 0.000 0.894 107 D CB 1.546 42.349 40.800 0.005 0.000 1.127 107 D HN -0.074 nan 8.370 nan 0.000 0.487 108 P HA -0.098 nan 4.420 nan 0.000 0.219 108 P C 0.550 177.874 177.300 0.039 0.000 1.146 108 P CA 1.172 64.291 63.100 0.032 0.000 0.808 108 P CB 0.179 31.892 31.700 0.020 0.000 0.779 109 A N -0.891 121.951 122.820 0.036 0.000 2.275 109 A HA 0.379 4.704 4.320 0.009 0.000 0.212 109 A C 1.346 178.961 177.584 0.051 0.000 1.201 109 A CA 0.261 52.322 52.037 0.041 0.000 0.843 109 A CB -0.930 18.091 19.000 0.034 0.000 0.873 109 A HN 0.251 nan 8.150 nan 0.000 0.492 110 G N -0.034 108.801 108.800 0.059 0.000 2.599 110 G HA2 0.394 4.360 3.960 0.009 0.000 0.264 110 G HA3 0.394 4.360 3.960 0.009 0.000 0.264 110 G C -0.996 173.951 174.900 0.078 0.000 1.200 110 G CA -0.748 44.402 45.100 0.083 0.000 0.896 110 G HN 0.090 nan 8.290 nan 0.000 0.536 111 P HA -0.126 nan 4.420 nan 0.000 0.215 111 P C 2.052 179.373 177.300 0.034 0.000 1.153 111 P CA 0.768 63.906 63.100 0.062 0.000 0.853 111 P CB 0.032 31.776 31.700 0.073 0.000 0.788 112 V N 0.292 120.226 119.914 0.034 0.000 2.237 112 V HA -0.224 3.902 4.120 0.009 0.000 0.245 112 V C 2.700 178.727 176.094 -0.111 0.000 1.046 112 V CA 1.756 63.998 62.300 -0.097 0.000 1.007 112 V CB -1.131 30.547 31.823 -0.242 0.000 0.638 112 V HN -0.030 nan 8.190 nan 0.000 0.445 113 I N -0.492 120.057 120.570 -0.035 0.000 2.361 113 I HA -0.228 3.948 4.170 0.009 0.000 0.251 113 I C 2.673 178.807 176.117 0.027 0.000 1.133 113 I CA 1.107 62.408 61.300 0.002 0.000 1.413 113 I CB -0.343 37.694 38.000 0.063 0.000 1.073 113 I HN 0.322 nan 8.210 nan 0.000 0.424 114 Q N 0.380 120.207 119.800 0.045 0.000 2.119 114 Q HA -0.113 4.233 4.340 0.009 0.000 0.201 114 Q C 2.342 178.407 176.000 0.110 0.000 0.972 114 Q CA 1.711 57.561 55.803 0.078 0.000 0.847 114 Q CB -0.673 28.108 28.738 0.072 0.000 0.903 114 Q HN 0.592 nan 8.270 nan 0.000 0.433 115 G N 0.565 109.399 108.800 0.057 0.000 2.402 115 G HA2 -0.178 3.788 3.960 0.009 0.000 0.216 115 G HA3 -0.178 3.788 3.960 0.009 0.000 0.216 115 G C 1.596 176.565 174.900 0.116 0.000 1.162 115 G CA 0.438 45.576 45.100 0.064 0.000 0.777 115 G HN 0.299 nan 8.290 nan 0.000 0.539 116 I N 0.579 121.171 120.570 0.037 0.000 2.163 116 I HA -0.184 3.992 4.170 0.009 0.000 0.243 116 I C 2.780 178.946 176.117 0.082 0.000 1.085 116 I CA 1.191 62.504 61.300 0.021 0.000 1.347 116 I CB -0.106 37.861 38.000 -0.055 0.000 1.044 116 I HN 0.049 nan 8.210 nan 0.000 0.408 117 K N 0.415 120.870 120.400 0.091 0.000 2.032 117 K HA -0.216 4.110 4.320 0.009 0.000 0.209 117 K C 2.166 178.862 176.600 0.160 0.000 1.048 117 K CA 1.725 58.068 56.287 0.092 0.000 0.927 117 K CB -0.751 31.797 32.500 0.080 0.000 0.712 117 K HN 0.284 nan 8.250 nan 0.000 0.441 118 F N 1.967 121.987 119.950 0.116 0.000 2.075 118 F HA -0.196 4.337 4.527 0.009 0.000 0.297 118 F C 2.207 178.178 175.800 0.285 0.000 1.113 118 F CA 1.328 59.464 58.000 0.226 0.000 1.218 118 F CB -0.191 38.928 39.000 0.198 0.000 0.984 118 F HN -0.145 nan 8.300 nan 0.000 0.472 119 I N 0.353 121.329 120.570 0.675 0.000 2.179 119 I HA -0.303 3.872 4.170 0.009 0.000 0.242 119 I C 2.364 178.667 176.117 0.309 0.000 1.088 119 I CA 1.010 62.669 61.300 0.599 0.000 1.357 119 I CB -0.504 37.755 38.000 0.432 0.000 1.051 119 I HN 0.086 nan 8.210 nan 0.000 0.409 120 R N 0.498 121.098 120.500 0.167 0.000 2.200 120 R HA -0.184 4.161 4.340 0.009 0.000 0.234 120 R C 1.929 178.218 176.300 -0.018 0.000 1.127 120 R CA 1.157 57.300 56.100 0.072 0.000 0.989 120 R CB -0.563 29.741 30.300 0.007 0.000 0.869 120 R HN 0.571 nan 8.270 nan 0.000 0.459 121 E N -0.749 119.387 120.200 -0.106 0.000 2.079 121 E HA -0.065 4.290 4.350 0.009 0.000 0.191 121 E C 1.253 177.529 176.600 -0.541 0.000 0.961 121 E CA 0.375 56.571 56.400 -0.339 0.000 0.823 121 E CB 0.074 29.496 29.700 -0.463 0.000 0.789 121 E HN 0.266 nan 8.360 nan 0.000 0.459 122 Y N -1.126 118.889 120.300 -0.475 0.000 2.365 122 Y HA 0.062 4.618 4.550 0.009 0.000 0.293 122 Y C 0.447 175.837 175.900 -0.851 0.000 1.119 122 Y CA 0.620 58.261 58.100 -0.765 0.000 1.203 122 Y CB 0.512 38.286 38.460 -1.143 0.000 1.026 122 Y HN -0.035 nan 8.280 nan 0.000 0.549 123 F N 0.260 120.297 119.950 0.146 0.000 2.584 123 F HA 0.342 4.875 4.527 0.010 0.000 0.328 123 F C -1.905 173.954 175.800 0.099 0.000 1.407 123 F CA -2.278 55.803 58.000 0.134 0.000 1.145 123 F CB 0.732 39.843 39.000 0.185 0.000 1.440 123 F HN -0.156 nan 8.300 nan 0.000 0.580 124 P HA -0.199 nan 4.420 nan 0.000 0.220 124 P C 0.807 178.189 177.300 0.136 0.000 1.144 124 P CA 1.558 64.724 63.100 0.109 0.000 0.800 124 P CB 0.401 32.120 31.700 0.032 0.000 0.772 125 E N -1.505 118.781 120.200 0.142 0.000 2.474 125 E HA 0.070 4.426 4.350 0.009 0.000 0.194 125 E C 0.425 177.088 176.600 0.105 0.000 1.041 125 E CA -0.403 56.060 56.400 0.105 0.000 0.874 125 E CB -0.131 29.621 29.700 0.085 0.000 0.914 125 E HN 0.083 nan 8.360 nan 0.000 0.498 126 L N 1.098 122.416 121.223 0.158 0.000 2.380 126 L HA 0.096 4.442 4.340 0.009 0.000 0.273 126 L C -0.701 176.233 176.870 0.107 0.000 1.138 126 L CA -0.069 54.852 54.840 0.134 0.000 0.832 126 L CB 0.218 42.374 42.059 0.163 0.000 1.124 126 L HN 0.018 nan 8.230 nan 0.000 0.454 127 Y N 5.205 125.456 120.300 -0.081 0.000 2.404 127 Y HA 0.430 4.986 4.550 0.010 0.000 0.344 127 Y C -0.104 175.810 175.900 0.024 0.000 0.995 127 Y CA -0.390 57.597 58.100 -0.188 0.000 1.201 127 Y CB 0.404 38.731 38.460 -0.222 0.000 1.151 127 Y HN 0.438 nan 8.280 nan 0.000 0.517 128 I N 8.295 128.808 120.570 -0.095 0.000 2.304 128 I HA 0.280 4.456 4.170 0.009 0.000 0.291 128 I C -0.516 175.467 176.117 -0.224 0.000 1.018 128 I CA -0.154 61.105 61.300 -0.069 0.000 1.260 128 I CB 0.563 38.563 38.000 0.000 0.000 1.390 128 I HN 0.451 nan 8.210 nan 0.000 0.475 129 I N 5.633 126.116 120.570 -0.146 0.000 2.441 129 I HA 0.379 4.554 4.170 0.009 0.000 0.295 129 I C -0.617 175.411 176.117 -0.149 0.000 0.994 129 I CA -0.438 60.793 61.300 -0.114 0.000 1.144 129 I CB 1.856 39.826 38.000 -0.049 0.000 1.314 129 I HN 0.538 nan 8.210 nan 0.000 0.445 130 C N 4.086 123.311 119.300 -0.124 0.000 2.345 130 C HA 0.272 4.738 4.460 0.009 0.000 0.323 130 C C 0.065 174.996 174.990 -0.098 0.000 1.276 130 C CA -0.660 58.238 59.018 -0.201 0.000 1.543 130 C CB 0.922 28.483 27.740 -0.299 0.000 2.211 130 C HN 0.718 nan 8.230 nan 0.000 0.493 131 D N 1.645 121.892 120.400 -0.255 0.000 2.389 131 D HA 0.359 5.005 4.640 0.009 0.000 0.247 131 D C -0.593 175.778 176.300 0.120 0.000 1.128 131 D CA 0.236 54.172 54.000 -0.107 0.000 0.884 131 D CB 0.832 41.343 40.800 -0.482 0.000 1.194 131 D HN 0.313 nan 8.370 nan 0.000 0.441 132 V N 4.676 124.699 119.914 0.182 0.000 2.357 132 V HA 0.476 4.601 4.120 0.009 0.000 0.284 132 V C -0.157 176.012 176.094 0.124 0.000 1.018 132 V CA -0.538 61.875 62.300 0.188 0.000 0.841 132 V CB 0.829 32.727 31.823 0.124 0.000 0.991 132 V HN 0.821 nan 8.190 nan 0.000 0.437 133 C N 4.151 123.543 119.300 0.153 0.000 3.259 133 C HA 0.481 4.947 4.460 0.009 0.000 0.344 133 C C 0.555 175.665 174.990 0.199 0.000 1.401 133 C CA -0.381 58.715 59.018 0.131 0.000 1.219 133 C CB 1.495 29.305 27.740 0.116 0.000 1.521 133 C HN 0.845 nan 8.230 nan 0.000 0.455 134 L N 1.855 123.176 121.223 0.163 0.000 2.701 134 L HA 0.128 4.474 4.340 0.009 0.000 0.238 134 L C 2.372 179.358 176.870 0.194 0.000 1.106 134 L CA 0.691 55.656 54.840 0.208 0.000 0.898 134 L CB -0.435 41.683 42.059 0.099 0.000 1.188 134 L HN 0.958 nan 8.230 nan 0.000 0.508 135 C N 0.207 119.592 119.300 0.143 0.000 2.391 135 C HA -0.200 4.266 4.460 0.009 0.000 0.276 135 C C 2.032 177.026 174.990 0.006 0.000 1.217 135 C CA 1.077 60.147 59.018 0.087 0.000 1.766 135 C CB -1.148 26.654 27.740 0.103 0.000 2.046 135 C HN 0.549 nan 8.230 nan 0.000 0.475 136 E N -0.730 119.444 120.200 -0.044 0.000 2.502 136 E HA 0.028 4.384 4.350 0.009 0.000 0.194 136 E C 0.781 177.059 176.600 -0.536 0.000 1.062 136 E CA 0.774 56.988 56.400 -0.310 0.000 0.867 136 E CB -0.083 29.370 29.700 -0.412 0.000 0.888 136 E HN 0.937 nan 8.360 nan 0.000 0.510 137 Y N -0.168 120.129 120.300 -0.005 0.000 2.527 137 Y HA 0.109 4.665 4.550 0.009 0.000 0.247 137 Y C 0.751 176.599 175.900 -0.088 0.000 1.138 137 Y CA -0.414 57.670 58.100 -0.027 0.000 1.228 137 Y CB 0.713 39.173 38.460 -0.001 0.000 1.252 137 Y HN -0.102 nan 8.280 nan 0.000 0.531 138 T N -1.960 112.564 114.554 -0.050 0.000 2.909 138 T HA 0.212 4.568 4.350 0.009 0.000 0.286 138 T C 1.258 175.774 174.700 -0.306 0.000 1.002 138 T CA -0.076 61.855 62.100 -0.282 0.000 1.074 138 T CB 1.852 70.351 68.868 -0.614 0.000 0.984 138 T HN 0.217 nan 8.240 nan 0.000 0.495 139 S N 1.172 116.697 115.700 -0.292 0.000 2.423 139 S HA -0.184 4.292 4.470 0.009 0.000 0.231 139 S C 1.598 176.139 174.600 -0.099 0.000 1.014 139 S CA 1.113 59.230 58.200 -0.138 0.000 0.965 139 S CB -0.942 62.229 63.200 -0.047 0.000 0.785 139 S HN 1.022 nan 8.310 nan 0.000 0.495 140 H N -0.218 118.875 119.070 0.039 0.000 2.551 140 H HA 0.520 5.082 4.556 0.009 0.000 0.266 140 H C 1.623 176.937 175.328 -0.023 0.000 0.964 140 H CA 0.091 56.170 56.048 0.052 0.000 1.180 140 H CB -0.768 29.079 29.762 0.141 0.000 1.408 140 H HN 0.431 nan 8.280 nan 0.000 0.563 141 G N 0.032 108.782 108.800 -0.083 0.000 2.162 141 G HA2 -0.309 3.657 3.960 0.009 0.000 0.260 141 G HA3 -0.309 3.657 3.960 0.009 0.000 0.260 141 G C -0.145 174.742 174.900 -0.023 0.000 0.976 141 G CA 0.341 45.397 45.100 -0.074 0.000 0.655 141 G HN 0.614 nan 8.290 nan 0.000 0.533 142 H N -1.073 118.216 119.070 0.365 0.000 2.488 142 H HA 0.341 4.902 4.556 0.009 0.000 0.347 142 H C 1.582 177.013 175.328 0.171 0.000 1.174 142 H CA 0.151 56.377 56.048 0.296 0.000 1.307 142 H CB 1.210 31.109 29.762 0.228 0.000 1.517 142 H HN 0.146 nan 8.280 nan 0.000 0.554 143 C N 1.572 120.996 119.300 0.207 0.000 2.432 143 C HA 0.103 4.569 4.460 0.009 0.000 0.282 143 C C 1.559 176.535 174.990 -0.025 0.000 1.388 143 C CA 0.813 59.863 59.018 0.053 0.000 1.777 143 C CB -0.833 26.928 27.740 0.034 0.000 1.882 143 C HN 0.787 nan 8.230 nan 0.000 0.520 144 G N -1.246 107.520 108.800 -0.057 0.000 2.827 144 G HA2 0.529 4.495 3.960 0.009 0.000 0.296 144 G HA3 0.529 4.495 3.960 0.009 0.000 0.296 144 G C -1.210 173.685 174.900 -0.009 0.000 1.362 144 G CA -0.274 44.783 45.100 -0.072 0.000 0.809 144 G HN -0.094 nan 8.290 nan 0.000 0.522 145 V N 0.820 120.693 119.914 -0.068 0.000 2.572 145 V HA 0.298 4.424 4.120 0.009 0.000 0.291 145 V C 0.377 176.343 176.094 -0.214 0.000 1.039 145 V CA 0.033 62.293 62.300 -0.067 0.000 1.055 145 V CB 0.527 32.295 31.823 -0.092 0.000 0.969 145 V HN 0.454 nan 8.190 nan 0.000 0.482 146 L N 4.118 125.200 121.223 -0.234 0.000 2.358 146 L HA 0.557 4.903 4.340 0.009 0.000 0.268 146 L C -0.460 176.287 176.870 -0.205 0.000 1.032 146 L CA -0.851 53.808 54.840 -0.301 0.000 0.805 146 L CB 0.674 42.496 42.059 -0.395 0.000 1.253 146 L HN 0.413 nan 8.230 nan 0.000 0.452 147 Y N -0.105 120.123 120.300 -0.121 0.000 2.334 147 Y HA 0.059 4.614 4.550 0.009 0.000 0.325 147 Y C 1.351 177.209 175.900 -0.070 0.000 1.308 147 Y CA -0.419 57.633 58.100 -0.079 0.000 1.389 147 Y CB 0.483 38.900 38.460 -0.072 0.000 1.328 147 Y HN 0.565 nan 8.280 nan 0.000 0.532 148 D N 0.173 120.665 120.400 0.153 0.000 2.182 148 D HA -0.176 4.470 4.640 0.009 0.000 0.201 148 D C 1.322 177.643 176.300 0.036 0.000 0.986 148 D CA 1.710 55.747 54.000 0.062 0.000 0.847 148 D CB -0.229 40.594 40.800 0.039 0.000 0.942 148 D HN 0.677 nan 8.370 nan 0.000 0.467 149 D N -0.611 119.810 120.400 0.036 0.000 2.348 149 D HA -0.013 4.633 4.640 0.009 0.000 0.216 149 D C 1.615 177.919 176.300 0.008 0.000 0.970 149 D CA 1.165 55.171 54.000 0.010 0.000 0.889 149 D CB -0.224 40.566 40.800 -0.016 0.000 0.912 149 D HN 0.277 nan 8.370 nan 0.000 0.524 150 G N -0.229 108.573 108.800 0.004 0.000 2.195 150 G HA2 -0.234 3.732 3.960 0.009 0.000 0.224 150 G HA3 -0.234 3.732 3.960 0.009 0.000 0.224 150 G C 0.458 175.295 174.900 -0.105 0.000 0.990 150 G CA 0.382 45.446 45.100 -0.060 0.000 0.639 150 G HN 0.820 nan 8.290 nan 0.000 0.514 151 T N -0.003 114.547 114.554 -0.005 0.000 2.913 151 T HA 0.667 5.023 4.350 0.009 0.000 0.287 151 T C 0.914 175.595 174.700 -0.031 0.000 1.008 151 T CA -0.821 61.284 62.100 0.008 0.000 1.067 151 T CB 1.369 70.295 68.868 0.097 0.000 0.996 151 T HN 0.483 nan 8.240 nan 0.000 0.513 152 I N 3.064 123.558 120.570 -0.126 0.000 2.775 152 I HA 0.002 4.177 4.170 0.009 0.000 0.290 152 I C 0.818 176.739 176.117 -0.327 0.000 1.203 152 I CA 0.175 61.324 61.300 -0.253 0.000 1.433 152 I CB -0.136 37.700 38.000 -0.273 0.000 1.354 152 I HN 0.755 nan 8.210 nan 0.000 0.579 153 N N 6.780 125.150 118.700 -0.549 0.000 2.817 153 N HA 0.133 4.878 4.740 0.009 0.000 0.234 153 N C 0.954 176.229 175.510 -0.393 0.000 1.066 153 N CA -0.327 52.217 53.050 -0.843 0.000 0.926 153 N CB 0.469 38.315 38.487 -1.069 0.000 1.176 153 N HN 0.513 nan 8.380 nan 0.000 0.506 154 R N 2.054 122.414 120.500 -0.233 0.000 2.179 154 R HA -0.268 4.078 4.340 0.009 0.000 0.238 154 R C 1.325 177.555 176.300 -0.117 0.000 1.119 154 R CA 2.398 58.418 56.100 -0.133 0.000 0.915 154 R CB -0.097 30.166 30.300 -0.061 0.000 0.870 154 R HN 0.670 nan 8.270 nan 0.000 0.432 155 E N -0.271 119.873 120.200 -0.093 0.000 2.048 155 E HA -0.252 4.103 4.350 0.009 0.000 0.202 155 E C 2.220 178.769 176.600 -0.086 0.000 1.021 155 E CA 1.899 58.258 56.400 -0.068 0.000 0.825 155 E CB -0.008 29.670 29.700 -0.036 0.000 0.756 155 E HN 0.315 nan 8.360 nan 0.000 0.454 156 R N -0.121 120.309 120.500 -0.117 0.000 2.096 156 R HA -0.077 4.269 4.340 0.009 0.000 0.235 156 R C 2.626 178.862 176.300 -0.106 0.000 1.127 156 R CA 1.266 57.302 56.100 -0.107 0.000 0.968 156 R CB -0.170 30.054 30.300 -0.127 0.000 0.861 156 R HN 0.120 nan 8.270 nan 0.000 0.440 157 S N 0.571 116.191 115.700 -0.134 0.000 2.343 157 S HA -0.129 4.347 4.470 0.009 0.000 0.219 157 S C 2.212 176.757 174.600 -0.093 0.000 1.033 157 S CA 1.652 59.780 58.200 -0.120 0.000 1.014 157 S CB -0.366 62.740 63.200 -0.157 0.000 0.915 157 S HN 0.337 nan 8.310 nan 0.000 0.435 158 V N 0.378 120.240 119.914 -0.086 0.000 2.594 158 V HA -0.089 4.037 4.120 0.009 0.000 0.253 158 V C 2.224 178.281 176.094 -0.062 0.000 1.069 158 V CA 2.033 64.293 62.300 -0.066 0.000 1.082 158 V CB -1.161 30.630 31.823 -0.054 0.000 0.680 158 V HN 0.471 nan 8.190 nan 0.000 0.469 159 S N 0.646 116.307 115.700 -0.064 0.000 2.368 159 S HA -0.217 4.258 4.470 0.009 0.000 0.224 159 S C 2.199 176.759 174.600 -0.067 0.000 1.029 159 S CA 1.801 59.966 58.200 -0.059 0.000 0.988 159 S CB -0.384 62.784 63.200 -0.054 0.000 0.838 159 S HN 0.678 nan 8.310 nan 0.000 0.462 160 R N 0.755 121.211 120.500 -0.073 0.000 2.075 160 R HA 0.236 4.582 4.340 0.009 0.000 0.226 160 R C 2.213 178.453 176.300 -0.100 0.000 1.114 160 R CA 1.332 57.383 56.100 -0.082 0.000 0.972 160 R CB -0.831 29.425 30.300 -0.073 0.000 0.869 160 R HN 0.460 nan 8.270 nan 0.000 0.437 161 L N 0.011 121.181 121.223 -0.088 0.000 2.046 161 L HA -0.084 4.261 4.340 0.009 0.000 0.208 161 L C 2.455 179.263 176.870 -0.103 0.000 1.077 161 L CA 1.420 56.205 54.840 -0.091 0.000 0.747 161 L CB -0.571 41.451 42.059 -0.063 0.000 0.896 161 L HN 0.341 nan 8.230 nan 0.000 0.432 162 A N -0.139 122.632 122.820 -0.083 0.000 1.902 162 A HA -0.184 4.141 4.320 0.009 0.000 0.217 162 A C 2.521 180.045 177.584 -0.100 0.000 1.181 162 A CA 1.728 53.720 52.037 -0.076 0.000 0.623 162 A CB -0.721 18.245 19.000 -0.057 0.000 0.818 162 A HN 0.409 nan 8.150 nan 0.000 0.443 163 A N -0.475 122.279 122.820 -0.110 0.000 1.877 163 A HA -0.022 4.304 4.320 0.009 0.000 0.216 163 A C 2.244 179.712 177.584 -0.193 0.000 1.186 163 A CA 1.867 53.829 52.037 -0.124 0.000 0.620 163 A CB -1.052 17.882 19.000 -0.111 0.000 0.822 163 A HN 0.407 nan 8.150 nan 0.000 0.443 164 V N -0.028 119.730 119.914 -0.259 0.000 2.255 164 V HA -0.292 3.834 4.120 0.009 0.000 0.247 164 V C 3.083 178.815 176.094 -0.604 0.000 1.051 164 V CA 2.141 64.157 62.300 -0.473 0.000 1.018 164 V CB -1.397 30.144 31.823 -0.470 0.000 0.641 164 V HN 0.635 nan 8.190 nan 0.000 0.445 165 A N -0.364 122.247 122.820 -0.348 0.000 1.883 165 A HA -0.186 4.140 4.320 0.009 0.000 0.217 165 A C 2.398 179.913 177.584 -0.115 0.000 1.186 165 A CA 2.242 54.165 52.037 -0.191 0.000 0.624 165 A CB -0.796 18.162 19.000 -0.070 0.000 0.822 165 A HN 0.337 nan 8.150 nan 0.000 0.444 166 V N 0.902 120.750 119.914 -0.111 0.000 2.407 166 V HA -0.240 3.886 4.120 0.009 0.000 0.248 166 V C 2.278 178.336 176.094 -0.060 0.000 1.055 166 V CA 2.081 64.342 62.300 -0.064 0.000 1.049 166 V CB -0.932 30.857 31.823 -0.058 0.000 0.662 166 V HN 0.553 nan 8.190 nan 0.000 0.455 167 N N -0.656 117.974 118.700 -0.116 0.000 2.188 167 N HA -0.142 4.604 4.740 0.009 0.000 0.184 167 N C 1.791 177.324 175.510 0.038 0.000 1.018 167 N CA 1.576 54.580 53.050 -0.077 0.000 0.858 167 N CB -0.379 38.026 38.487 -0.138 0.000 0.989 167 N HN 0.618 nan 8.380 nan 0.000 0.426 168 Y N 0.913 121.179 120.300 -0.057 0.000 2.181 168 Y HA -0.141 4.414 4.550 0.009 0.000 0.288 168 Y C 2.465 178.322 175.900 -0.071 0.000 1.146 168 Y CA 0.544 58.607 58.100 -0.061 0.000 1.164 168 Y CB -0.026 38.399 38.460 -0.059 0.000 0.982 168 Y HN 0.073 nan 8.280 nan 0.000 0.515 169 A N 0.450 123.331 122.820 0.102 0.000 1.933 169 A HA -0.192 4.134 4.320 0.009 0.000 0.218 169 A C 2.049 179.623 177.584 -0.016 0.000 1.175 169 A CA 1.543 53.587 52.037 0.012 0.000 0.628 169 A CB -0.434 18.568 19.000 0.003 0.000 0.814 169 A HN 0.361 nan 8.150 nan 0.000 0.444 170 K N -0.371 120.028 120.400 -0.001 0.000 2.148 170 K HA -0.018 4.308 4.320 0.009 0.000 0.204 170 K C 2.126 178.720 176.600 -0.011 0.000 1.050 170 K CA 0.994 57.275 56.287 -0.011 0.000 0.942 170 K CB -0.247 32.248 32.500 -0.008 0.000 0.724 170 K HN 0.443 nan 8.250 nan 0.000 0.446 171 A N 0.169 122.995 122.820 0.008 0.000 2.066 171 A HA 0.053 4.379 4.320 0.009 0.000 0.218 171 A C 1.534 179.093 177.584 -0.041 0.000 1.157 171 A CA 1.490 53.529 52.037 0.002 0.000 0.670 171 A CB -0.129 18.893 19.000 0.038 0.000 0.804 171 A HN 0.451 nan 8.150 nan 0.000 0.453 172 G N -2.922 105.831 108.800 -0.078 0.000 2.273 172 G HA2 0.263 4.228 3.960 0.009 0.000 0.162 172 G HA3 0.263 4.228 3.960 0.009 0.000 0.162 172 G C 0.300 175.027 174.900 -0.289 0.000 1.006 172 G CA -0.001 45.000 45.100 -0.165 0.000 0.704 172 G HN 1.349 nan 8.290 nan 0.000 0.487 173 A N 0.057 122.759 122.820 -0.197 0.000 2.477 173 A HA 0.583 4.909 4.320 0.009 0.000 0.246 173 A C 0.939 178.355 177.584 -0.280 0.000 1.078 173 A CA 1.028 52.927 52.037 -0.231 0.000 0.770 173 A CB 0.063 19.000 19.000 -0.104 0.000 1.011 173 A HN 0.543 nan 8.150 nan 0.000 0.494 174 H N 0.596 119.507 119.070 -0.266 0.000 2.436 174 H HA 0.125 4.686 4.556 0.009 0.000 0.294 174 H C 0.680 175.906 175.328 -0.170 0.000 1.048 174 H CA 1.568 57.431 56.048 -0.309 0.000 1.353 174 H CB 0.329 29.614 29.762 -0.796 0.000 1.414 174 H HN 0.715 nan 8.280 nan 0.000 0.536 175 C N 0.693 119.951 119.300 -0.069 0.000 2.888 175 C HA 0.647 5.113 4.460 0.009 0.000 0.308 175 C C -1.096 173.944 174.990 0.085 0.000 1.213 175 C CA -0.753 58.333 59.018 0.114 0.000 1.461 175 C CB 0.642 28.515 27.740 0.222 0.000 1.934 175 C HN 0.198 nan 8.230 nan 0.000 0.474 176 V N 2.636 122.635 119.914 0.141 0.000 2.495 176 V HA 0.941 5.067 4.120 0.009 0.000 0.298 176 V C -0.007 176.173 176.094 0.144 0.000 1.031 176 V CA -0.140 62.239 62.300 0.132 0.000 0.871 176 V CB 1.263 33.161 31.823 0.124 0.000 0.988 176 V HN 1.617 nan 8.190 nan 0.000 0.432 177 A N 5.521 128.432 122.820 0.151 0.000 2.536 177 A HA 0.837 5.162 4.320 0.009 0.000 0.329 177 A C -2.829 174.965 177.584 0.349 0.000 1.321 177 A CA -1.706 50.449 52.037 0.197 0.000 0.804 177 A CB 0.737 19.815 19.000 0.130 0.000 1.126 177 A HN 0.723 nan 8.150 nan 0.000 0.480 178 P HA 0.118 nan 4.420 nan 0.000 0.270 178 P C 0.672 178.149 177.300 0.295 0.000 1.242 178 P CA 0.273 63.503 63.100 0.217 0.000 0.768 178 P CB 1.046 32.820 31.700 0.124 0.000 0.820 179 S N 0.990 116.692 115.700 0.002 0.000 2.575 179 S HA 0.018 4.494 4.470 0.009 0.000 0.237 179 S C 1.075 175.535 174.600 -0.234 0.000 0.975 179 S CA -0.362 57.545 58.200 -0.489 0.000 0.960 179 S CB -0.477 62.024 63.200 -1.166 0.000 0.822 179 S HN 0.393 nan 8.310 nan 0.000 0.472 180 D N 1.439 121.800 120.400 -0.064 0.000 2.117 180 D HA -0.141 4.505 4.640 0.009 0.000 0.198 180 D C 0.990 177.312 176.300 0.036 0.000 0.982 180 D CA 0.627 54.615 54.000 -0.020 0.000 0.828 180 D CB -0.381 40.399 40.800 -0.032 0.000 0.967 180 D HN 0.281 nan 8.370 nan 0.000 0.464 181 M N -0.464 119.151 119.600 0.025 0.000 2.965 181 M HA -0.158 4.328 4.480 0.009 0.000 0.213 181 M C -0.765 175.563 176.300 0.047 0.000 0.564 181 M CA 0.231 55.560 55.300 0.048 0.000 0.784 181 M CB -2.001 30.642 32.600 0.071 0.000 2.816 181 M HN 0.137 nan 8.290 nan 0.000 0.409 182 I N 0.960 121.525 120.570 -0.008 0.000 2.365 182 I HA 0.156 4.331 4.170 0.009 0.000 0.291 182 I C 0.707 176.809 176.117 -0.026 0.000 1.004 182 I CA -0.534 60.740 61.300 -0.044 0.000 1.311 182 I CB 0.870 38.804 38.000 -0.110 0.000 1.401 182 I HN 0.020 nan 8.210 nan 0.000 0.491 183 D N 5.852 126.241 120.400 -0.018 0.000 2.662 183 D HA 0.005 4.650 4.640 0.009 0.000 0.233 183 D C 1.202 177.491 176.300 -0.018 0.000 1.129 183 D CA 1.450 55.443 54.000 -0.012 0.000 0.851 183 D CB 0.419 41.215 40.800 -0.007 0.000 1.152 183 D HN 0.925 nan 8.370 nan 0.000 0.507 184 G N 3.232 112.025 108.800 -0.012 0.000 2.168 184 G HA2 -0.395 3.571 3.960 0.009 0.000 0.257 184 G HA3 -0.395 3.571 3.960 0.009 0.000 0.257 184 G C 1.398 176.288 174.900 -0.017 0.000 0.997 184 G CA 0.774 45.866 45.100 -0.013 0.000 0.708 184 G HN 0.616 nan 8.290 nan 0.000 0.520 185 R N 0.216 120.705 120.500 -0.017 0.000 2.148 185 R HA 0.007 4.353 4.340 0.009 0.000 0.227 185 R C 2.134 178.427 176.300 -0.012 0.000 1.103 185 R CA 1.682 57.770 56.100 -0.020 0.000 0.983 185 R CB -0.516 29.773 30.300 -0.020 0.000 0.874 185 R HN 0.425 nan 8.270 nan 0.000 0.451 186 I N 1.790 122.357 120.570 -0.004 0.000 2.226 186 I HA -0.183 3.993 4.170 0.009 0.000 0.245 186 I C 2.790 178.899 176.117 -0.013 0.000 1.100 186 I CA 1.235 62.532 61.300 -0.004 0.000 1.374 186 I CB -1.096 36.903 38.000 -0.002 0.000 1.057 186 I HN 0.267 nan 8.210 nan 0.000 0.413 187 R N 0.859 121.350 120.500 -0.014 0.000 2.073 187 R HA -0.210 4.136 4.340 0.009 0.000 0.234 187 R C 1.838 178.127 176.300 -0.018 0.000 1.134 187 R CA 2.106 58.197 56.100 -0.016 0.000 0.952 187 R CB -0.134 30.158 30.300 -0.014 0.000 0.850 187 R HN 0.273 nan 8.270 nan 0.000 0.433 188 D N 0.103 120.491 120.400 -0.020 0.000 2.144 188 D HA -0.095 4.551 4.640 0.009 0.000 0.200 188 D C 1.835 178.120 176.300 -0.025 0.000 0.978 188 D CA 1.077 55.063 54.000 -0.024 0.000 0.833 188 D CB 0.012 40.794 40.800 -0.030 0.000 0.961 188 D HN 0.276 nan 8.370 nan 0.000 0.470 189 I N 0.158 120.714 120.570 -0.024 0.000 2.252 189 I HA -0.242 3.934 4.170 0.009 0.000 0.245 189 I C 2.184 178.290 176.117 -0.018 0.000 1.102 189 I CA 0.899 62.185 61.300 -0.023 0.000 1.385 189 I CB -0.045 37.947 38.000 -0.014 0.000 1.064 189 I HN -0.088 nan 8.210 nan 0.000 0.414 190 K N 1.112 121.502 120.400 -0.017 0.000 2.026 190 K HA -0.224 4.102 4.320 0.009 0.000 0.208 190 K C 2.191 178.784 176.600 -0.011 0.000 1.048 190 K CA 1.429 57.706 56.287 -0.017 0.000 0.929 190 K CB -0.177 32.309 32.500 -0.022 0.000 0.713 190 K HN -0.072 nan 8.250 nan 0.000 0.439 191 R N -0.032 120.460 120.500 -0.013 0.000 2.096 191 R HA -0.008 4.337 4.340 0.009 0.000 0.235 191 R C 2.127 178.421 176.300 -0.010 0.000 1.127 191 R CA 2.070 58.163 56.100 -0.011 0.000 0.968 191 R CB -1.161 29.131 30.300 -0.014 0.000 0.861 191 R HN 0.345 nan 8.270 nan 0.000 0.440 192 G N 0.325 109.116 108.800 -0.016 0.000 2.418 192 G HA2 -0.202 3.764 3.960 0.009 0.000 0.217 192 G HA3 -0.202 3.764 3.960 0.009 0.000 0.217 192 G C 1.448 176.342 174.900 -0.011 0.000 1.158 192 G CA 0.890 45.978 45.100 -0.019 0.000 0.771 192 G HN 0.335 nan 8.290 nan 0.000 0.545 193 L N 0.037 121.256 121.223 -0.007 0.000 2.083 193 L HA 0.014 4.359 4.340 0.009 0.000 0.209 193 L C 2.817 179.701 176.870 0.023 0.000 1.083 193 L CA 0.506 55.349 54.840 0.005 0.000 0.752 193 L CB -0.309 41.753 42.059 0.005 0.000 0.899 193 L HN 0.197 nan 8.230 nan 0.000 0.433 194 I N -0.015 120.567 120.570 0.019 0.000 2.179 194 I HA -0.284 3.891 4.170 0.009 0.000 0.242 194 I C 2.123 178.254 176.117 0.023 0.000 1.088 194 I CA 1.143 62.460 61.300 0.028 0.000 1.357 194 I CB -0.352 37.656 38.000 0.013 0.000 1.051 194 I HN 0.341 nan 8.210 nan 0.000 0.409 195 N N 1.010 119.716 118.700 0.010 0.000 2.309 195 N HA -0.084 4.661 4.740 0.009 0.000 0.182 195 N C 1.529 177.044 175.510 0.009 0.000 1.018 195 N CA 1.358 54.411 53.050 0.005 0.000 0.876 195 N CB -0.194 38.291 38.487 -0.004 0.000 0.972 195 N HN 0.333 nan 8.380 nan 0.000 0.434 196 A N 0.208 123.035 122.820 0.013 0.000 2.275 196 A HA 0.139 4.464 4.320 0.009 0.000 0.212 196 A C 0.172 177.779 177.584 0.039 0.000 1.201 196 A CA -0.184 51.862 52.037 0.015 0.000 0.843 196 A CB -0.603 18.398 19.000 0.003 0.000 0.873 196 A HN 0.425 nan 8.150 nan 0.000 0.492 197 N N -1.519 117.218 118.700 0.061 0.000 2.758 197 N HA -0.155 4.591 4.740 0.009 0.000 0.248 197 N C 0.090 175.713 175.510 0.187 0.000 1.076 197 N CA 0.706 53.830 53.050 0.123 0.000 0.696 197 N CB -1.300 37.246 38.487 0.099 0.000 0.979 197 N HN 0.499 nan 8.380 nan 0.000 0.550 198 L N -1.628 119.660 121.223 0.109 0.000 3.086 198 L HA 0.353 4.699 4.340 0.009 0.000 0.274 198 L C 1.949 178.809 176.870 -0.017 0.000 1.184 198 L CA 0.304 55.139 54.840 -0.009 0.000 1.002 198 L CB 0.348 42.393 42.059 -0.023 0.000 1.383 198 L HN 0.366 nan 8.230 nan 0.000 0.582 199 A N 0.368 123.245 122.820 0.095 0.000 2.019 199 A HA -0.217 4.109 4.320 0.009 0.000 0.219 199 A C 1.861 179.503 177.584 0.097 0.000 1.164 199 A CA 1.850 53.932 52.037 0.074 0.000 0.644 199 A CB -0.800 18.242 19.000 0.070 0.000 0.805 199 A HN 0.735 nan 8.150 nan 0.000 0.449 200 H N -1.595 117.488 119.070 0.023 0.000 2.548 200 H HA 0.223 4.785 4.556 0.009 0.000 0.268 200 H C 1.265 176.628 175.328 0.059 0.000 0.975 200 H CA 1.019 57.086 56.048 0.033 0.000 1.195 200 H CB 0.058 29.835 29.762 0.026 0.000 1.397 200 H HN 0.498 nan 8.280 nan 0.000 0.572 201 K N 0.542 120.753 120.400 -0.315 0.000 2.402 201 K HA 0.192 4.517 4.320 0.009 0.000 0.204 201 K C -0.351 176.246 176.600 -0.006 0.000 1.056 201 K CA -0.011 56.171 56.287 -0.175 0.000 1.069 201 K CB 1.188 33.503 32.500 -0.308 0.000 0.888 201 K HN 0.036 nan 8.250 nan 0.000 0.546 202 T N 1.944 116.504 114.554 0.010 0.000 2.770 202 T HA 0.295 4.650 4.350 0.009 0.000 0.283 202 T C -1.101 173.686 174.700 0.145 0.000 0.988 202 T CA -0.564 61.585 62.100 0.082 0.000 0.957 202 T CB 0.768 69.656 68.868 0.034 0.000 0.930 202 T HN 0.080 nan 8.240 nan 0.000 0.443 203 F N 3.951 123.958 119.950 0.094 0.000 2.438 203 F HA 0.459 4.992 4.527 0.009 0.000 0.356 203 F C -0.126 175.715 175.800 0.069 0.000 1.099 203 F CA -0.541 57.519 58.000 0.101 0.000 1.185 203 F CB 0.639 39.748 39.000 0.181 0.000 1.115 203 F HN 0.242 nan 8.300 nan 0.000 0.526 204 V N 8.292 128.091 119.914 -0.193 0.000 2.318 204 V HA 0.160 4.285 4.120 0.009 0.000 0.271 204 V C -0.425 175.655 176.094 -0.024 0.000 1.030 204 V CA -0.645 61.627 62.300 -0.047 0.000 0.844 204 V CB 0.873 32.641 31.823 -0.091 0.000 1.015 204 V HN 0.521 nan 8.190 nan 0.000 0.460 205 L N 5.530 126.885 121.223 0.220 0.000 2.314 205 L HA 0.440 4.786 4.340 0.009 0.000 0.275 205 L C 0.555 177.452 176.870 0.044 0.000 1.068 205 L CA 0.572 55.543 54.840 0.217 0.000 0.894 205 L CB 1.058 43.261 42.059 0.241 0.000 1.275 205 L HN 0.632 nan 8.230 nan 0.000 0.432 206 S N 3.593 119.309 115.700 0.027 0.000 2.545 206 S HA 0.247 4.723 4.470 0.009 0.000 0.275 206 S C -0.163 174.449 174.600 0.019 0.000 1.299 206 S CA -0.226 58.002 58.200 0.046 0.000 1.048 206 S CB 0.284 63.510 63.200 0.043 0.000 0.938 206 S HN 0.429 nan 8.310 nan 0.000 0.496 207 Y N 4.305 124.631 120.300 0.043 0.000 2.724 207 Y HA 0.292 4.848 4.550 0.010 0.000 0.354 207 Y C 1.496 177.397 175.900 0.001 0.000 1.270 207 Y CA -0.017 58.102 58.100 0.033 0.000 1.902 207 Y CB -0.632 37.838 38.460 0.015 0.000 1.981 207 Y HN 0.906 nan 8.280 nan 0.000 0.428 208 A N 1.969 124.849 122.820 0.100 0.000 1.908 208 A HA -0.006 4.319 4.320 0.009 0.000 0.218 208 A C 1.552 179.147 177.584 0.017 0.000 1.181 208 A CA 1.472 53.539 52.037 0.051 0.000 0.627 208 A CB -0.337 18.685 19.000 0.036 0.000 0.818 208 A HN 0.518 nan 8.150 nan 0.000 0.445 209 A N -0.363 122.480 122.820 0.039 0.000 2.644 209 A HA 0.569 4.895 4.320 0.009 0.000 0.343 209 A C -0.138 177.439 177.584 -0.011 0.000 1.324 209 A CA -0.426 51.597 52.037 -0.024 0.000 0.846 209 A CB 0.096 19.170 19.000 0.124 0.000 1.128 209 A HN 0.272 nan 8.150 nan 0.000 0.484 210 K N 2.692 123.005 120.400 -0.146 0.000 2.449 210 K HA 0.548 4.873 4.320 0.009 0.000 0.257 210 K C -1.495 174.961 176.600 -0.240 0.000 0.989 210 K CA -0.353 55.883 56.287 -0.085 0.000 0.916 210 K CB 0.570 33.032 32.500 -0.064 0.000 1.136 210 K HN 0.493 nan 8.250 nan 0.000 0.439 211 F N 1.217 121.066 119.950 -0.168 0.000 2.377 211 F HA 0.202 4.733 4.527 0.007 0.000 0.328 211 F C 1.095 176.877 175.800 -0.030 0.000 1.094 211 F CA -0.316 57.576 58.000 -0.181 0.000 1.093 211 F CB 1.408 40.112 39.000 -0.493 0.000 1.214 211 F HN 0.393 nan 8.300 nan 0.000 0.518 212 S N 0.760 116.558 115.700 0.164 0.000 2.565 212 S HA 0.859 5.335 4.470 0.009 0.000 0.274 212 S C -0.066 174.599 174.600 0.108 0.000 1.309 212 S CA -0.042 58.242 58.200 0.140 0.000 1.043 212 S CB 1.269 64.489 63.200 0.033 0.000 0.939 212 S HN 1.071 nan 8.310 nan 0.000 0.504 213 G N 0.685 109.498 108.800 0.021 0.000 2.561 213 G HA2 0.284 4.250 3.960 0.009 0.000 0.310 213 G HA3 0.284 4.250 3.960 0.009 0.000 0.310 213 G C -0.664 174.141 174.900 -0.158 0.000 1.292 213 G CA -0.821 44.223 45.100 -0.094 0.000 0.811 213 G HN 0.670 nan 8.290 nan 0.000 0.482 214 N N -0.798 117.784 118.700 -0.197 0.000 2.251 214 N HA 0.192 4.938 4.740 0.009 0.000 0.217 214 N C 0.560 175.922 175.510 -0.247 0.000 1.124 214 N CA -0.085 52.862 53.050 -0.172 0.000 0.843 214 N CB 0.053 38.459 38.487 -0.135 0.000 1.024 214 N HN 0.271 nan 8.380 nan 0.000 0.501 215 L N 0.482 121.452 121.223 -0.421 0.000 2.910 215 L HA 0.229 4.575 4.340 0.009 0.000 0.252 215 L C -0.075 176.583 176.870 -0.354 0.000 1.195 215 L CA -0.179 54.416 54.840 -0.408 0.000 1.003 215 L CB 0.206 41.983 42.059 -0.470 0.000 1.328 215 L HN 0.164 nan 8.230 nan 0.000 0.540 216 Y N -0.556 119.707 120.300 -0.061 0.000 2.507 216 Y HA 0.326 4.881 4.550 0.009 0.000 0.254 216 Y C 2.110 178.016 175.900 0.009 0.000 1.171 216 Y CA -0.529 57.539 58.100 -0.054 0.000 1.238 216 Y CB -0.447 37.947 38.460 -0.111 0.000 1.148 216 Y HN 0.086 nan 8.280 nan 0.000 0.525 217 G N 2.307 111.161 108.800 0.090 0.000 2.721 217 G HA2 -0.284 3.681 3.960 0.009 0.000 0.218 217 G HA3 -0.284 3.681 3.960 0.009 0.000 0.218 217 G C -0.425 174.497 174.900 0.038 0.000 1.265 217 G CA 1.155 46.283 45.100 0.047 0.000 0.796 217 G HN 0.236 nan 8.290 nan 0.000 0.620 218 P HA -0.162 nan 4.420 nan 0.000 0.217 218 P C 1.605 178.852 177.300 -0.088 0.000 1.148 218 P CA 1.020 64.092 63.100 -0.046 0.000 0.834 218 P CB -0.173 31.508 31.700 -0.032 0.000 0.783 219 F N 0.606 120.474 119.950 -0.136 0.000 2.171 219 F HA -0.158 4.376 4.527 0.011 0.000 0.300 219 F C 2.033 177.697 175.800 -0.228 0.000 1.090 219 F CA 1.387 59.270 58.000 -0.194 0.000 1.293 219 F CB -0.261 38.686 39.000 -0.088 0.000 1.013 219 F HN -0.284 nan 8.300 nan 0.000 0.486 220 R N 0.272 120.768 120.500 -0.008 0.000 2.285 220 R HA -0.110 4.236 4.340 0.009 0.000 0.213 220 R C 1.282 177.445 176.300 -0.228 0.000 1.068 220 R CA 1.284 57.328 56.100 -0.092 0.000 1.004 220 R CB -0.370 29.932 30.300 0.002 0.000 0.873 220 R HN 0.311 nan 8.270 nan 0.000 0.467 221 D N -0.741 119.491 120.400 -0.282 0.000 2.262 221 D HA 0.086 4.732 4.640 0.009 0.000 0.212 221 D C 1.570 177.620 176.300 -0.417 0.000 0.964 221 D CA 1.045 54.873 54.000 -0.286 0.000 0.875 221 D CB 0.005 40.669 40.800 -0.227 0.000 0.996 221 D HN 0.167 nan 8.370 nan 0.000 0.497 222 A N 0.273 122.710 122.820 -0.637 0.000 2.014 222 A HA 0.254 4.579 4.320 0.009 0.000 0.218 222 A C 1.905 178.965 177.584 -0.874 0.000 1.163 222 A CA 1.680 53.176 52.037 -0.901 0.000 0.652 222 A CB -0.055 18.042 19.000 -1.504 0.000 0.808 222 A HN 0.196 nan 8.150 nan 0.000 0.449 223 A N -2.477 119.843 122.820 -0.834 0.000 2.508 223 A HA 0.388 4.713 4.320 0.009 0.000 0.250 223 A C 0.992 178.354 177.584 -0.370 0.000 1.208 223 A CA 0.665 52.362 52.037 -0.568 0.000 0.960 223 A CB -0.873 17.733 19.000 -0.657 0.000 1.099 223 A HN 1.055 nan 8.150 nan 0.000 0.542 224 C N 0.823 119.921 119.300 -0.338 0.000 4.235 224 C HA -0.126 4.339 4.460 0.009 0.000 0.301 224 C C 1.076 175.966 174.990 -0.167 0.000 1.409 224 C CA 0.568 59.455 59.018 -0.218 0.000 2.024 224 C CB -3.451 24.179 27.740 -0.185 0.000 1.286 224 C HN 1.196 nan 8.230 nan 0.000 0.746 225 S N -1.524 114.092 115.700 -0.140 0.000 2.514 225 S HA 0.670 5.146 4.470 0.009 0.000 0.179 225 S C -0.028 174.564 174.600 -0.013 0.000 1.409 225 S CA 0.398 58.566 58.200 -0.052 0.000 1.138 225 S CB 0.497 63.722 63.200 0.042 0.000 1.217 225 S HN 1.580 nan 8.310 nan 0.000 0.493 226 A N 2.886 125.675 122.820 -0.051 0.000 2.312 226 A HA 0.832 5.158 4.320 0.009 0.000 0.326 226 A C -2.589 174.942 177.584 -0.088 0.000 1.172 226 A CA -1.932 50.076 52.037 -0.047 0.000 0.821 226 A CB 0.073 19.045 19.000 -0.047 0.000 1.166 226 A HN 0.536 nan 8.150 nan 0.000 0.493 227 P HA 0.226 nan 4.420 nan 0.000 0.269 227 P C -0.393 176.810 177.300 -0.162 0.000 1.217 227 P CA 0.168 63.109 63.100 -0.264 0.000 0.783 227 P CB 0.700 32.280 31.700 -0.199 0.000 0.898 228 S N 2.251 117.846 115.700 -0.176 0.000 2.779 228 S HA 0.379 4.854 4.470 0.009 0.000 0.293 228 S C -0.634 174.030 174.600 0.107 0.000 1.150 228 S CA -0.257 57.940 58.200 -0.005 0.000 1.057 228 S CB -0.392 62.825 63.200 0.028 0.000 1.021 228 S HN 0.524 nan 8.310 nan 0.000 0.485 229 N N 1.623 120.382 118.700 0.098 0.000 3.069 229 N HA -0.093 4.652 4.740 0.009 0.000 0.246 229 N C -0.177 175.427 175.510 0.157 0.000 1.121 229 N CA 1.297 54.420 53.050 0.121 0.000 0.772 229 N CB -1.306 37.260 38.487 0.132 0.000 1.108 229 N HN 1.095 nan 8.380 nan 0.000 0.548 230 G N -0.993 107.894 108.800 0.145 0.000 2.357 230 G HA2 0.337 4.303 3.960 0.009 0.000 0.289 230 G HA3 0.337 4.303 3.960 0.009 0.000 0.289 230 G C -1.784 173.210 174.900 0.156 0.000 1.302 230 G CA -0.063 45.128 45.100 0.150 0.000 0.936 230 G HN 0.384 nan 8.290 nan 0.000 0.513 231 D N -1.716 118.768 120.400 0.141 0.000 2.621 231 D HA 0.651 5.297 4.640 0.009 0.000 0.255 231 D C 0.737 177.087 176.300 0.083 0.000 1.122 231 D CA -0.950 53.102 54.000 0.087 0.000 1.096 231 D CB 1.070 41.884 40.800 0.024 0.000 1.282 231 D HN 0.459 nan 8.370 nan 0.000 0.619 232 R N -0.541 119.891 120.500 -0.114 0.000 2.426 232 R HA 0.170 4.515 4.340 0.009 0.000 0.263 232 R C 0.794 176.754 176.300 -0.566 0.000 0.961 232 R CA -0.227 55.517 56.100 -0.593 0.000 1.086 232 R CB 0.071 29.945 30.300 -0.711 0.000 1.186 232 R HN 0.320 nan 8.270 nan 0.000 0.537 233 K N -0.036 120.233 120.400 -0.219 0.000 2.519 233 K HA -0.091 4.235 4.320 0.009 0.000 0.196 233 K C 1.214 177.756 176.600 -0.096 0.000 1.041 233 K CA 0.731 56.944 56.287 -0.123 0.000 0.954 233 K CB 0.034 32.512 32.500 -0.038 0.000 0.774 233 K HN 0.208 nan 8.250 nan 0.000 0.480 234 C N -0.204 119.042 119.300 -0.090 0.000 2.735 234 C HA 0.059 4.525 4.460 0.009 0.000 0.271 234 C C 1.916 176.978 174.990 0.119 0.000 1.281 234 C CA -0.320 58.723 59.018 0.042 0.000 1.719 234 C CB -0.478 27.323 27.740 0.103 0.000 2.024 234 C HN 0.546 nan 8.230 nan 0.000 0.566 235 Y N -0.844 119.445 120.300 -0.018 0.000 2.609 235 Y HA 0.360 4.916 4.550 0.009 0.000 0.281 235 Y C 1.055 176.921 175.900 -0.056 0.000 1.132 235 Y CA -0.435 57.644 58.100 -0.036 0.000 1.264 235 Y CB -1.151 37.286 38.460 -0.037 0.000 1.325 235 Y HN 0.074 nan 8.280 nan 0.000 0.514 236 Q N 2.125 121.780 119.800 -0.241 0.000 2.352 236 Q HA 0.314 4.659 4.340 0.009 0.000 0.260 236 Q C -0.554 175.355 176.000 -0.152 0.000 0.976 236 Q CA -0.346 55.347 55.803 -0.184 0.000 0.881 236 Q CB 1.196 29.808 28.738 -0.210 0.000 1.235 236 Q HN 0.322 nan 8.270 nan 0.000 0.419 237 L N 4.660 125.737 121.223 -0.245 0.000 2.485 237 L HA 0.128 4.473 4.340 0.009 0.000 0.275 237 L C -1.962 174.905 176.870 -0.006 0.000 1.207 237 L CA -1.670 53.005 54.840 -0.275 0.000 0.855 237 L CB -0.323 41.252 42.059 -0.806 0.000 1.114 237 L HN 0.363 nan 8.230 nan 0.000 0.485 238 P HA 0.153 nan 4.420 nan 0.000 0.276 238 P C -2.223 175.344 177.300 0.445 0.000 1.230 238 P CA -1.742 61.485 63.100 0.211 0.000 0.776 238 P CB 0.501 32.283 31.700 0.138 0.000 0.888 239 P HA -0.201 nan 4.420 nan 0.000 0.217 239 P C 1.160 178.596 177.300 0.226 0.000 1.148 239 P CA 2.078 65.389 63.100 0.352 0.000 0.834 239 P CB -0.282 31.547 31.700 0.216 0.000 0.783 240 A N -0.945 121.994 122.820 0.198 0.000 2.238 240 A HA 0.282 4.608 4.320 0.009 0.000 0.210 240 A C 1.632 179.328 177.584 0.186 0.000 1.179 240 A CA 0.472 52.593 52.037 0.140 0.000 0.827 240 A CB -0.951 18.105 19.000 0.094 0.000 0.856 240 A HN 0.229 nan 8.150 nan 0.000 0.488 241 G N 0.061 109.034 108.800 0.288 0.000 2.924 241 G HA2 0.216 4.182 3.960 0.009 0.000 0.273 241 G HA3 0.216 4.182 3.960 0.009 0.000 0.273 241 G C 0.818 175.913 174.900 0.325 0.000 0.734 241 G CA -0.072 45.189 45.100 0.268 0.000 2.065 241 G HN 0.503 nan 8.290 nan 0.000 0.580 242 R N 1.281 121.921 120.500 0.233 0.000 2.073 242 R HA -0.034 4.312 4.340 0.009 0.000 0.229 242 R C 2.566 178.963 176.300 0.162 0.000 1.120 242 R CA 1.455 57.686 56.100 0.219 0.000 0.967 242 R CB -0.400 29.984 30.300 0.140 0.000 0.862 242 R HN 0.456 nan 8.270 nan 0.000 0.436 243 G N 1.432 110.301 108.800 0.115 0.000 2.446 243 G HA2 -0.246 3.719 3.960 0.009 0.000 0.217 243 G HA3 -0.246 3.719 3.960 0.009 0.000 0.217 243 G C 1.498 176.440 174.900 0.071 0.000 1.168 243 G CA 0.730 45.879 45.100 0.081 0.000 0.771 243 G HN 0.243 nan 8.290 nan 0.000 0.551 244 L N 0.612 121.877 121.223 0.070 0.000 2.083 244 L HA -0.032 4.314 4.340 0.009 0.000 0.209 244 L C 3.417 180.294 176.870 0.012 0.000 1.083 244 L CA 0.950 55.809 54.840 0.032 0.000 0.752 244 L CB -0.376 41.692 42.059 0.015 0.000 0.899 244 L HN 0.311 nan 8.230 nan 0.000 0.433 245 A N 0.227 123.075 122.820 0.047 0.000 1.902 245 A HA -0.212 4.114 4.320 0.009 0.000 0.217 245 A C 2.376 180.001 177.584 0.068 0.000 1.181 245 A CA 1.545 53.605 52.037 0.039 0.000 0.623 245 A CB -0.459 18.705 19.000 0.273 0.000 0.818 245 A HN 0.321 nan 8.150 nan 0.000 0.443 246 R N -0.741 119.814 120.500 0.091 0.000 2.096 246 R HA -0.072 4.274 4.340 0.009 0.000 0.235 246 R C 2.425 178.752 176.300 0.045 0.000 1.127 246 R CA 1.517 57.660 56.100 0.072 0.000 0.968 246 R CB -0.269 30.074 30.300 0.072 0.000 0.861 246 R HN 0.496 nan 8.270 nan 0.000 0.440 247 R N 0.164 120.685 120.500 0.035 0.000 2.092 247 R HA -0.012 4.333 4.340 0.009 0.000 0.231 247 R C 2.293 178.600 176.300 0.012 0.000 1.119 247 R CA 1.193 57.306 56.100 0.022 0.000 0.970 247 R CB -0.252 30.059 30.300 0.019 0.000 0.864 247 R HN 0.191 nan 8.270 nan 0.000 0.440 248 A N 1.209 124.031 122.820 0.003 0.000 1.930 248 A HA -0.095 4.231 4.320 0.009 0.000 0.217 248 A C 2.139 179.726 177.584 0.005 0.000 1.175 248 A CA 1.007 53.040 52.037 -0.008 0.000 0.627 248 A CB -0.407 18.569 19.000 -0.040 0.000 0.815 248 A HN 0.149 nan 8.150 nan 0.000 0.443 249 L N -0.834 120.399 121.223 0.018 0.000 2.017 249 L HA -0.194 4.152 4.340 0.009 0.000 0.208 249 L C 2.690 179.571 176.870 0.019 0.000 1.073 249 L CA 1.771 56.627 54.840 0.026 0.000 0.745 249 L CB -0.424 41.661 42.059 0.044 0.000 0.894 249 L HN 0.449 nan 8.230 nan 0.000 0.432 250 E N 0.524 120.736 120.200 0.020 0.000 2.077 250 E HA -0.251 4.105 4.350 0.009 0.000 0.193 250 E C 2.209 178.814 176.600 0.008 0.000 0.989 250 E CA 1.377 57.786 56.400 0.014 0.000 0.800 250 E CB -0.115 29.594 29.700 0.016 0.000 0.746 250 E HN 0.211 nan 8.360 nan 0.000 0.452 251 R N 0.195 120.699 120.500 0.007 0.000 2.070 251 R HA -0.166 4.180 4.340 0.009 0.000 0.232 251 R C 1.528 177.828 176.300 -0.001 0.000 1.138 251 R CA 2.056 58.157 56.100 0.002 0.000 0.936 251 R CB -0.457 29.844 30.300 0.002 0.000 0.839 251 R HN 0.148 nan 8.270 nan 0.000 0.429 252 D N 0.458 120.858 120.400 0.001 0.000 2.123 252 D HA -0.224 4.422 4.640 0.009 0.000 0.196 252 D C 1.855 178.149 176.300 -0.010 0.000 0.992 252 D CA 1.586 55.585 54.000 -0.001 0.000 0.833 252 D CB -0.238 40.566 40.800 0.008 0.000 0.954 252 D HN 0.328 nan 8.370 nan 0.000 0.455 253 M N 0.348 119.944 119.600 -0.007 0.000 2.086 253 M HA -0.208 4.278 4.480 0.009 0.000 0.261 253 M C 2.166 178.455 176.300 -0.018 0.000 1.067 253 M CA 1.779 57.070 55.300 -0.015 0.000 1.116 253 M CB -0.066 32.531 32.600 -0.005 0.000 1.348 253 M HN -0.004 nan 8.290 nan 0.000 0.407 254 S N -0.083 115.610 115.700 -0.011 0.000 2.419 254 S HA -0.160 4.316 4.470 0.009 0.000 0.233 254 S C 1.427 176.019 174.600 -0.014 0.000 1.016 254 S CA 1.573 59.766 58.200 -0.011 0.000 0.974 254 S CB -0.544 62.653 63.200 -0.005 0.000 0.786 254 S HN 0.681 nan 8.310 nan 0.000 0.492 255 E N -0.242 119.948 120.200 -0.016 0.000 2.502 255 E HA 0.212 4.568 4.350 0.009 0.000 0.194 255 E C 1.196 177.780 176.600 -0.026 0.000 1.062 255 E CA 0.338 56.727 56.400 -0.017 0.000 0.867 255 E CB -0.004 29.688 29.700 -0.013 0.000 0.888 255 E HN 0.716 nan 8.360 nan 0.000 0.510 256 G N 0.884 109.662 108.800 -0.036 0.000 2.192 256 G HA2 -0.218 3.747 3.960 0.009 0.000 0.193 256 G HA3 -0.218 3.747 3.960 0.009 0.000 0.193 256 G C 0.367 175.215 174.900 -0.086 0.000 0.999 256 G CA -0.220 44.848 45.100 -0.053 0.000 0.659 256 G HN 0.402 nan 8.290 nan 0.000 0.503 257 A N 0.447 123.219 122.820 -0.079 0.000 2.511 257 A HA 0.497 4.823 4.320 0.009 0.000 0.242 257 A C 1.098 178.564 177.584 -0.196 0.000 1.069 257 A CA 1.002 52.970 52.037 -0.115 0.000 0.763 257 A CB 0.259 19.223 19.000 -0.060 0.000 1.001 257 A HN 0.227 nan 8.150 nan 0.000 0.498 258 D N 1.231 121.393 120.400 -0.397 0.000 2.346 258 D HA 0.210 4.855 4.640 0.009 0.000 0.206 258 D C 0.824 176.878 176.300 -0.411 0.000 1.001 258 D CA 1.491 55.114 54.000 -0.627 0.000 0.871 258 D CB 0.575 40.536 40.800 -1.399 0.000 0.943 258 D HN 0.730 nan 8.370 nan 0.000 0.518 259 G N 0.679 109.376 108.800 -0.172 0.000 2.646 259 G HA2 0.508 4.473 3.960 0.009 0.000 0.291 259 G HA3 0.508 4.473 3.960 0.009 0.000 0.291 259 G C -1.621 173.334 174.900 0.092 0.000 1.445 259 G CA -0.736 44.461 45.100 0.161 0.000 0.814 259 G HN 0.065 nan 8.290 nan 0.000 0.495 260 I N -1.950 118.661 120.570 0.068 0.000 2.828 260 I HA 0.837 5.013 4.170 0.009 0.000 0.302 260 I C -1.046 175.064 176.117 -0.011 0.000 1.101 260 I CA -1.394 59.919 61.300 0.023 0.000 1.031 260 I CB 2.199 40.215 38.000 0.027 0.000 1.231 260 I HN 0.437 nan 8.210 nan 0.000 0.427 261 I N 4.747 125.280 120.570 -0.062 0.000 2.474 261 I HA 0.531 4.706 4.170 0.009 0.000 0.294 261 I C -0.871 175.262 176.117 0.027 0.000 1.005 261 I CA -1.147 60.098 61.300 -0.091 0.000 1.113 261 I CB 2.088 39.876 38.000 -0.353 0.000 1.289 261 I HN 0.355 nan 8.210 nan 0.000 0.436 262 V N 6.431 126.382 119.914 0.061 0.000 2.370 262 V HA 0.425 4.550 4.120 0.009 0.000 0.283 262 V C -0.127 176.063 176.094 0.159 0.000 1.023 262 V CA -0.583 61.794 62.300 0.127 0.000 0.857 262 V CB 1.394 33.292 31.823 0.124 0.000 0.985 262 V HN 0.633 nan 8.190 nan 0.000 0.443 263 K N 6.542 127.056 120.400 0.191 0.000 2.507 263 K HA 0.547 4.873 4.320 0.009 0.000 0.251 263 K C -2.928 173.736 176.600 0.107 0.000 0.943 263 K CA -1.777 54.620 56.287 0.183 0.000 0.794 263 K CB 3.139 35.754 32.500 0.191 0.000 1.188 263 K HN 0.313 nan 8.250 nan 0.000 0.428 264 P HA 0.058 nan 4.420 nan 0.000 0.288 264 P C -0.014 177.456 177.300 0.283 0.000 1.291 264 P CA -0.163 63.057 63.100 0.200 0.000 0.766 264 P CB 0.683 32.536 31.700 0.256 0.000 1.242 265 S N -2.504 113.381 115.700 0.307 0.000 2.650 265 S HA -0.015 4.461 4.470 0.009 0.000 0.182 265 S C 1.845 176.677 174.600 0.387 0.000 0.832 265 S CA 0.818 59.122 58.200 0.174 0.000 0.860 265 S CB -1.657 61.365 63.200 -0.298 0.000 0.818 265 S HN 0.304 nan 8.310 nan 0.000 0.600 266 T N 2.216 117.122 114.554 0.588 0.000 2.653 266 T HA -0.065 4.291 4.350 0.009 0.000 0.268 266 T C 1.228 176.022 174.700 0.157 0.000 1.035 266 T CA 1.906 64.270 62.100 0.440 0.000 1.154 266 T CB -0.742 68.381 68.868 0.425 0.000 0.862 266 T HN 0.355 nan 8.240 nan 0.000 0.441 267 F N -0.274 119.758 119.950 0.135 0.000 2.771 267 F HA 0.127 4.660 4.527 0.009 0.000 0.299 267 F C 0.613 176.059 175.800 -0.590 0.000 1.177 267 F CA 0.222 58.129 58.000 -0.155 0.000 1.450 267 F CB -0.233 38.691 39.000 -0.126 0.000 1.114 267 F HN 0.235 nan 8.300 nan 0.000 0.587 268 Y N -1.588 118.773 120.300 0.101 0.000 2.712 268 Y HA 0.274 4.829 4.550 0.008 0.000 0.250 268 Y C 1.197 177.115 175.900 0.030 0.000 1.101 268 Y CA -0.626 57.465 58.100 -0.015 0.000 1.118 268 Y CB -0.473 37.949 38.460 -0.063 0.000 1.203 268 Y HN -0.094 nan 8.280 nan 0.000 0.587 269 L N 0.465 121.745 121.223 0.096 0.000 2.127 269 L HA -0.249 4.097 4.340 0.009 0.000 0.211 269 L C 2.133 179.049 176.870 0.077 0.000 1.089 269 L CA 1.847 56.754 54.840 0.111 0.000 0.757 269 L CB -0.184 41.927 42.059 0.087 0.000 0.899 269 L HN 0.425 nan 8.230 nan 0.000 0.434 270 D N 0.221 120.639 120.400 0.031 0.000 2.178 270 D HA -0.202 4.444 4.640 0.009 0.000 0.202 270 D C 2.017 178.363 176.300 0.077 0.000 0.974 270 D CA 1.096 55.116 54.000 0.034 0.000 0.841 270 D CB -0.186 40.612 40.800 -0.003 0.000 0.953 270 D HN 0.248 nan 8.370 nan 0.000 0.478 271 I N 0.642 121.283 120.570 0.118 0.000 2.439 271 I HA -0.087 4.089 4.170 0.009 0.000 0.251 271 I C 2.597 178.809 176.117 0.159 0.000 1.139 271 I CA 0.500 61.909 61.300 0.181 0.000 1.438 271 I CB -0.805 37.376 38.000 0.301 0.000 1.085 271 I HN 0.050 nan 8.210 nan 0.000 0.427 272 M N 0.098 119.784 119.600 0.143 0.000 2.175 272 M HA -0.223 4.263 4.480 0.009 0.000 0.264 272 M C 2.339 178.693 176.300 0.090 0.000 1.063 272 M CA 1.506 56.875 55.300 0.115 0.000 1.119 272 M CB -0.103 32.566 32.600 0.115 0.000 1.377 272 M HN 0.003 nan 8.290 nan 0.000 0.415 273 R N 0.801 121.351 120.500 0.083 0.000 2.092 273 R HA -0.130 4.216 4.340 0.009 0.000 0.231 273 R C 1.437 177.774 176.300 0.063 0.000 1.119 273 R CA 1.875 58.014 56.100 0.064 0.000 0.970 273 R CB -0.949 29.383 30.300 0.053 0.000 0.864 273 R HN 0.332 nan 8.270 nan 0.000 0.440 274 D N 0.001 120.446 120.400 0.075 0.000 2.117 274 D HA -0.081 4.565 4.640 0.009 0.000 0.197 274 D C 1.606 177.948 176.300 0.070 0.000 0.987 274 D CA 1.738 55.782 54.000 0.074 0.000 0.829 274 D CB -0.219 40.637 40.800 0.094 0.000 0.961 274 D HN 0.360 nan 8.370 nan 0.000 0.460 275 A N 0.824 123.692 122.820 0.080 0.000 1.969 275 A HA -0.149 4.176 4.320 0.009 0.000 0.218 275 A C 2.276 179.893 177.584 0.054 0.000 1.169 275 A CA 2.047 54.126 52.037 0.070 0.000 0.635 275 A CB -0.516 18.532 19.000 0.079 0.000 0.810 275 A HN 0.313 nan 8.150 nan 0.000 0.445 276 S N -0.537 115.195 115.700 0.053 0.000 2.474 276 S HA -0.080 4.396 4.470 0.009 0.000 0.235 276 S C 1.397 176.019 174.600 0.037 0.000 0.997 276 S CA 1.157 59.383 58.200 0.043 0.000 0.949 276 S CB -0.115 63.111 63.200 0.044 0.000 0.766 276 S HN 0.588 nan 8.310 nan 0.000 0.517 277 E N 1.353 121.576 120.200 0.039 0.000 2.132 277 E HA 0.239 4.595 4.350 0.009 0.000 0.193 277 E C 2.096 178.714 176.600 0.030 0.000 0.951 277 E CA 0.519 56.939 56.400 0.032 0.000 0.843 277 E CB -0.402 29.317 29.700 0.033 0.000 0.807 277 E HN 0.532 nan 8.360 nan 0.000 0.467 278 I N 0.864 121.455 120.570 0.035 0.000 2.163 278 I HA -0.202 3.974 4.170 0.009 0.000 0.240 278 I C 1.334 177.467 176.117 0.027 0.000 1.081 278 I CA 0.862 62.181 61.300 0.032 0.000 1.353 278 I CB -0.029 37.994 38.000 0.037 0.000 1.054 278 I HN -0.008 nan 8.210 nan 0.000 0.407 279 C N 2.262 121.580 119.300 0.030 0.000 2.339 279 C HA 0.134 4.599 4.460 0.009 0.000 0.361 279 C C 2.081 177.086 174.990 0.026 0.000 1.378 279 C CA -0.946 58.087 59.018 0.025 0.000 1.763 279 C CB -1.871 25.886 27.740 0.028 0.000 2.632 279 C HN 0.459 nan 8.230 nan 0.000 0.576 280 K N 0.354 120.768 120.400 0.023 0.000 2.152 280 K HA -0.161 4.165 4.320 0.009 0.000 0.206 280 K C 0.577 177.189 176.600 0.020 0.000 1.048 280 K CA 1.601 57.902 56.287 0.022 0.000 0.933 280 K CB -0.090 32.421 32.500 0.019 0.000 0.721 280 K HN 0.379 nan 8.250 nan 0.000 0.447 281 D N 0.819 121.229 120.400 0.017 0.000 2.340 281 D HA 0.143 4.789 4.640 0.009 0.000 0.220 281 D C 0.351 176.663 176.300 0.021 0.000 1.039 281 D CA 0.382 54.392 54.000 0.016 0.000 0.866 281 D CB 0.194 41.000 40.800 0.010 0.000 0.913 281 D HN 0.223 nan 8.370 nan 0.000 0.523 282 L N 0.743 121.981 121.223 0.026 0.000 2.333 282 L HA 0.417 4.762 4.340 0.009 0.000 0.269 282 L C -2.445 174.460 176.870 0.057 0.000 1.010 282 L CA -2.218 52.646 54.840 0.040 0.000 0.818 282 L CB 1.832 43.906 42.059 0.025 0.000 1.306 282 L HN -0.413 nan 8.230 nan 0.000 0.430 283 P HA 0.253 nan 4.420 nan 0.000 0.271 283 P C -0.823 176.516 177.300 0.065 0.000 1.220 283 P CA 0.174 63.319 63.100 0.075 0.000 0.768 283 P CB 0.569 32.329 31.700 0.100 0.000 0.848 284 I N 3.247 123.837 120.570 0.033 0.000 2.359 284 I HA 0.296 4.472 4.170 0.009 0.000 0.294 284 I C 0.130 176.242 176.117 -0.007 0.000 0.987 284 I CA -0.479 60.835 61.300 0.023 0.000 1.225 284 I CB 1.190 39.208 38.000 0.030 0.000 1.366 284 I HN 0.342 nan 8.210 nan 0.000 0.466 285 C N 6.212 125.496 119.300 -0.028 0.000 2.417 285 C HA 0.869 5.334 4.460 0.009 0.000 0.324 285 C C 0.265 175.198 174.990 -0.095 0.000 1.240 285 C CA -0.361 58.611 59.018 -0.075 0.000 1.632 285 C CB 0.369 28.047 27.740 -0.102 0.000 2.241 285 C HN 0.843 nan 8.230 nan 0.000 0.499 286 A N 4.881 127.596 122.820 -0.174 0.000 2.292 286 A HA 0.579 4.904 4.320 0.009 0.000 0.319 286 A C -1.224 176.206 177.584 -0.255 0.000 1.206 286 A CA -0.322 51.531 52.037 -0.306 0.000 0.835 286 A CB 0.368 18.933 19.000 -0.725 0.000 1.164 286 A HN 1.030 nan 8.150 nan 0.000 0.505 287 Y N 2.994 123.165 120.300 -0.216 0.000 2.402 287 Y HA 0.233 4.789 4.550 0.009 0.000 0.332 287 Y C 0.388 176.293 175.900 0.008 0.000 0.960 287 Y CA -0.458 57.600 58.100 -0.069 0.000 1.228 287 Y CB 0.517 39.021 38.460 0.072 0.000 1.120 287 Y HN 0.807 nan 8.280 nan 0.000 0.491 288 H N 7.154 126.359 119.070 0.224 0.000 3.109 288 H HA 0.191 4.752 4.556 0.009 0.000 0.266 288 H C -0.106 175.582 175.328 0.599 0.000 1.334 288 H CA -0.479 55.781 56.048 0.352 0.000 1.456 288 H CB 0.126 30.109 29.762 0.368 0.000 1.587 288 H HN 0.653 nan 8.280 nan 0.000 0.500 289 V N 2.879 123.042 119.914 0.415 0.000 3.139 289 V HA -0.081 4.045 4.120 0.009 0.000 0.307 289 V C 1.500 177.826 176.094 0.387 0.000 1.095 289 V CA 0.457 62.976 62.300 0.366 0.000 1.160 289 V CB 1.078 33.008 31.823 0.179 0.000 1.003 289 V HN 0.849 nan 8.190 nan 0.000 0.489 290 S N 2.765 118.730 115.700 0.442 0.000 2.372 290 S HA -0.171 4.304 4.470 0.009 0.000 0.227 290 S C 1.926 176.641 174.600 0.193 0.000 1.044 290 S CA 1.601 59.961 58.200 0.267 0.000 1.050 290 S CB -1.581 61.718 63.200 0.164 0.000 0.901 290 S HN 1.623 nan 8.310 nan 0.000 0.447 291 G N 1.433 110.292 108.800 0.098 0.000 2.418 291 G HA2 -0.146 3.820 3.960 0.009 0.000 0.217 291 G HA3 -0.146 3.820 3.960 0.009 0.000 0.217 291 G C 1.394 176.310 174.900 0.027 0.000 1.158 291 G CA 0.833 45.938 45.100 0.009 0.000 0.771 291 G HN 0.666 nan 8.290 nan 0.000 0.545 292 E N -0.786 119.434 120.200 0.033 0.000 2.072 292 E HA -0.118 4.238 4.350 0.009 0.000 0.191 292 E C 2.037 178.702 176.600 0.109 0.000 0.985 292 E CA 0.854 57.304 56.400 0.083 0.000 0.801 292 E CB -0.278 29.464 29.700 0.070 0.000 0.750 292 E HN 0.627 nan 8.360 nan 0.000 0.452 293 Y N 1.139 121.385 120.300 -0.090 0.000 2.145 293 Y HA -0.243 4.313 4.550 0.009 0.000 0.286 293 Y C 2.276 178.346 175.900 0.283 0.000 1.145 293 Y CA 1.556 59.769 58.100 0.189 0.000 1.148 293 Y CB -0.137 38.524 38.460 0.336 0.000 0.981 293 Y HN 0.004 nan 8.280 nan 0.000 0.507 294 A N 0.653 123.531 122.820 0.098 0.000 1.969 294 A HA -0.195 4.131 4.320 0.009 0.000 0.218 294 A C 2.377 179.983 177.584 0.037 0.000 1.169 294 A CA 1.572 53.599 52.037 -0.016 0.000 0.635 294 A CB -0.892 18.115 19.000 0.011 0.000 0.810 294 A HN 0.743 nan 8.150 nan 0.000 0.445 295 M N -0.416 119.230 119.600 0.077 0.000 2.132 295 M HA -0.080 4.406 4.480 0.009 0.000 0.263 295 M C 1.752 178.115 176.300 0.105 0.000 1.065 295 M CA 1.642 56.997 55.300 0.092 0.000 1.122 295 M CB -0.288 32.389 32.600 0.127 0.000 1.365 295 M HN 0.380 nan 8.290 nan 0.000 0.411 296 L N -0.753 120.548 121.223 0.130 0.000 2.046 296 L HA -0.250 4.095 4.340 0.009 0.000 0.208 296 L C 2.731 179.598 176.870 -0.006 0.000 1.077 296 L CA 1.178 56.072 54.840 0.090 0.000 0.747 296 L CB -1.467 40.683 42.059 0.152 0.000 0.896 296 L HN 0.448 nan 8.230 nan 0.000 0.432 297 H N -0.081 118.958 119.070 -0.051 0.000 2.321 297 H HA -0.133 4.429 4.556 0.010 0.000 0.300 297 H C 2.271 177.577 175.328 -0.036 0.000 1.087 297 H CA 1.670 57.670 56.048 -0.079 0.000 1.319 297 H CB 0.029 29.673 29.762 -0.197 0.000 1.379 297 H HN 0.352 nan 8.280 nan 0.000 0.501 298 A N 1.196 124.074 122.820 0.096 0.000 1.865 298 A HA -0.163 4.163 4.320 0.009 0.000 0.217 298 A C 2.728 180.339 177.584 0.045 0.000 1.191 298 A CA 2.119 54.189 52.037 0.055 0.000 0.623 298 A CB -1.027 17.996 19.000 0.038 0.000 0.826 298 A HN 0.460 nan 8.150 nan 0.000 0.444 299 A N -0.322 122.525 122.820 0.046 0.000 1.940 299 A HA 0.114 4.440 4.320 0.009 0.000 0.219 299 A C 2.498 180.097 177.584 0.025 0.000 1.176 299 A CA 2.292 54.351 52.037 0.037 0.000 0.631 299 A CB -1.010 18.017 19.000 0.046 0.000 0.814 299 A HN 1.109 nan 8.150 nan 0.000 0.446 300 A N 0.122 122.954 122.820 0.020 0.000 1.877 300 A HA -0.177 4.149 4.320 0.009 0.000 0.216 300 A C 1.874 179.473 177.584 0.024 0.000 1.186 300 A CA 1.660 53.703 52.037 0.010 0.000 0.620 300 A CB -0.621 18.370 19.000 -0.015 0.000 0.822 300 A HN 0.644 nan 8.150 nan 0.000 0.443 301 E N -0.444 119.780 120.200 0.041 0.000 2.118 301 E HA -0.226 4.130 4.350 0.009 0.000 0.195 301 E C 1.884 178.499 176.600 0.025 0.000 0.992 301 E CA 1.473 57.896 56.400 0.038 0.000 0.804 301 E CB -0.139 29.587 29.700 0.043 0.000 0.741 301 E HN 0.540 nan 8.360 nan 0.000 0.458 302 K N 0.155 120.569 120.400 0.022 0.000 2.504 302 K HA -0.033 4.292 4.320 0.009 0.000 0.195 302 K C 1.020 177.627 176.600 0.012 0.000 1.036 302 K CA 0.936 57.233 56.287 0.016 0.000 0.984 302 K CB -0.034 32.477 32.500 0.017 0.000 0.788 302 K HN 0.221 nan 8.250 nan 0.000 0.488 303 G N -0.576 108.231 108.800 0.012 0.000 2.148 303 G HA2 -0.253 3.712 3.960 0.009 0.000 0.254 303 G HA3 -0.253 3.712 3.960 0.009 0.000 0.254 303 G C 0.765 175.667 174.900 0.004 0.000 0.981 303 G CA 0.418 45.522 45.100 0.006 0.000 0.670 303 G HN 0.171 nan 8.290 nan 0.000 0.528 304 V N -0.549 119.369 119.914 0.008 0.000 2.427 304 V HA 0.161 4.286 4.120 0.009 0.000 0.248 304 V C 1.721 177.816 176.094 0.003 0.000 1.051 304 V CA 2.115 64.420 62.300 0.008 0.000 1.048 304 V CB -0.219 31.613 31.823 0.016 0.000 0.666 304 V HN 1.310 nan 8.190 nan 0.000 0.456 305 V N -2.813 117.102 119.914 0.002 0.000 3.182 305 V HA 0.665 4.791 4.120 0.009 0.000 0.308 305 V C -1.450 174.633 176.094 -0.017 0.000 1.240 305 V CA -1.210 61.086 62.300 -0.007 0.000 1.063 305 V CB 2.160 33.984 31.823 0.001 0.000 1.076 305 V HN 0.167 nan 8.190 nan 0.000 0.446 306 D N 0.091 120.472 120.400 -0.033 0.000 2.233 306 D HA 0.451 5.097 4.640 0.009 0.000 0.240 306 D C 0.680 176.941 176.300 -0.066 0.000 1.074 306 D CA -0.501 53.469 54.000 -0.050 0.000 0.838 306 D CB 1.797 42.554 40.800 -0.071 0.000 1.124 306 D HN 0.684 nan 8.370 nan 0.000 0.475 307 L N 5.025 126.210 121.223 -0.063 0.000 1.963 307 L HA -0.180 4.166 4.340 0.009 0.000 0.220 307 L C 2.115 178.906 176.870 -0.132 0.000 1.076 307 L CA 2.069 56.866 54.840 -0.072 0.000 0.772 307 L CB -0.642 41.398 42.059 -0.031 0.000 0.892 307 L HN 0.638 nan 8.230 nan 0.000 0.435 308 K N -1.704 118.530 120.400 -0.276 0.000 2.044 308 K HA -0.200 4.126 4.320 0.009 0.000 0.210 308 K C 1.857 178.248 176.600 -0.349 0.000 1.049 308 K CA 2.191 58.049 56.287 -0.715 0.000 0.927 308 K CB -0.294 31.656 32.500 -0.917 0.000 0.713 308 K HN 0.521 nan 8.250 nan 0.000 0.443 309 T N 1.494 115.922 114.554 -0.211 0.000 2.643 309 T HA -0.175 4.180 4.350 0.009 0.000 0.264 309 T C 1.787 176.475 174.700 -0.021 0.000 1.045 309 T CA 1.474 63.511 62.100 -0.106 0.000 1.155 309 T CB -0.265 68.541 68.868 -0.103 0.000 0.863 309 T HN 0.182 nan 8.240 nan 0.000 0.420 310 I N 1.544 122.097 120.570 -0.028 0.000 2.361 310 I HA -0.019 4.157 4.170 0.009 0.000 0.251 310 I C 2.452 178.594 176.117 0.042 0.000 1.133 310 I CA 0.515 61.823 61.300 0.013 0.000 1.413 310 I CB -0.811 37.202 38.000 0.022 0.000 1.073 310 I HN 0.202 nan 8.210 nan 0.000 0.424 311 A N -0.339 122.486 122.820 0.007 0.000 1.877 311 A HA -0.202 4.124 4.320 0.009 0.000 0.216 311 A C 2.230 179.835 177.584 0.035 0.000 1.186 311 A CA 1.674 53.710 52.037 -0.002 0.000 0.620 311 A CB -1.213 17.733 19.000 -0.091 0.000 0.822 311 A HN 0.401 nan 8.150 nan 0.000 0.443 312 F N -0.159 119.798 119.950 0.012 0.000 2.146 312 F HA -0.118 4.414 4.527 0.009 0.000 0.298 312 F C 2.434 178.251 175.800 0.028 0.000 1.096 312 F CA 1.872 59.935 58.000 0.106 0.000 1.275 312 F CB -0.154 38.836 39.000 -0.016 0.000 1.008 312 F HN 0.346 nan 8.300 nan 0.000 0.480 313 E N 0.101 120.391 120.200 0.151 0.000 2.038 313 E HA -0.238 4.118 4.350 0.009 0.000 0.195 313 E C 2.359 178.929 176.600 -0.050 0.000 1.000 313 E CA 1.777 58.203 56.400 0.043 0.000 0.803 313 E CB -0.108 29.602 29.700 0.017 0.000 0.750 313 E HN 0.413 nan 8.360 nan 0.000 0.448 314 S N -0.209 115.452 115.700 -0.066 0.000 2.356 314 S HA -0.204 4.272 4.470 0.009 0.000 0.223 314 S C 1.842 175.975 174.600 -0.778 0.000 1.032 314 S CA 1.444 59.490 58.200 -0.257 0.000 1.005 314 S CB -0.616 62.545 63.200 -0.065 0.000 0.867 314 S HN 0.349 nan 8.310 nan 0.000 0.449 315 H N 1.419 120.063 119.070 -0.710 0.000 2.423 315 H HA 0.163 4.725 4.556 0.010 0.000 0.297 315 H C 2.374 177.404 175.328 -0.498 0.000 1.075 315 H CA 1.632 57.191 56.048 -0.815 0.000 1.342 315 H CB -0.475 28.999 29.762 -0.479 0.000 1.395 315 H HN 0.538 nan 8.280 nan 0.000 0.530 316 Q N -0.566 119.149 119.800 -0.142 0.000 2.224 316 Q HA -0.039 4.307 4.340 0.009 0.000 0.203 316 Q C 2.448 178.398 176.000 -0.083 0.000 0.970 316 Q CA 0.914 56.691 55.803 -0.044 0.000 0.865 316 Q CB 0.014 28.777 28.738 0.042 0.000 0.922 316 Q HN 0.575 nan 8.270 nan 0.000 0.445 317 G N -0.064 108.619 108.800 -0.194 0.000 2.422 317 G HA2 -0.221 3.745 3.960 0.009 0.000 0.218 317 G HA3 -0.221 3.745 3.960 0.009 0.000 0.218 317 G C 1.069 175.979 174.900 0.017 0.000 1.146 317 G CA 0.397 45.427 45.100 -0.117 0.000 0.769 317 G HN 0.318 nan 8.290 nan 0.000 0.547 318 F N 0.531 120.475 119.950 -0.010 0.000 2.102 318 F HA -0.009 4.523 4.527 0.008 0.000 0.298 318 F C 2.631 178.424 175.800 -0.012 0.000 1.105 318 F CA 0.230 58.217 58.000 -0.022 0.000 1.239 318 F CB -0.257 38.693 39.000 -0.083 0.000 0.991 318 F HN 0.020 nan 8.300 nan 0.000 0.474 319 L N 0.054 121.371 121.223 0.157 0.000 2.083 319 L HA -0.205 4.141 4.340 0.009 0.000 0.209 319 L C 2.618 179.530 176.870 0.069 0.000 1.083 319 L CA 1.269 56.163 54.840 0.089 0.000 0.752 319 L CB -0.742 41.351 42.059 0.055 0.000 0.899 319 L HN 0.160 nan 8.230 nan 0.000 0.433 320 R N 0.736 121.271 120.500 0.058 0.000 2.096 320 R HA -0.134 4.212 4.340 0.009 0.000 0.235 320 R C 2.144 178.475 176.300 0.052 0.000 1.127 320 R CA 1.378 57.503 56.100 0.042 0.000 0.968 320 R CB -0.143 30.171 30.300 0.023 0.000 0.861 320 R HN 0.313 nan 8.270 nan 0.000 0.440 321 A N -0.672 122.195 122.820 0.078 0.000 2.209 321 A HA 0.134 4.460 4.320 0.009 0.000 0.212 321 A C 1.393 179.022 177.584 0.074 0.000 1.158 321 A CA 1.129 53.215 52.037 0.082 0.000 0.742 321 A CB -0.124 18.945 19.000 0.115 0.000 0.790 321 A HN 0.636 nan 8.150 nan 0.000 0.472 322 G N -2.640 106.202 108.800 0.070 0.000 2.229 322 G HA2 0.183 4.149 3.960 0.009 0.000 0.189 322 G HA3 0.183 4.149 3.960 0.009 0.000 0.189 322 G C 0.431 175.362 174.900 0.052 0.000 1.000 322 G CA 0.067 45.200 45.100 0.055 0.000 0.663 322 G HN 1.450 nan 8.290 nan 0.000 0.493 323 A N 0.473 123.332 122.820 0.065 0.000 2.386 323 A HA 0.714 5.040 4.320 0.009 0.000 0.248 323 A C 1.273 178.876 177.584 0.031 0.000 1.082 323 A CA 0.914 52.976 52.037 0.042 0.000 0.789 323 A CB 0.235 19.258 19.000 0.039 0.000 1.025 323 A HN 1.208 nan 8.150 nan 0.000 0.490 324 R N 0.605 121.107 120.500 0.004 0.000 2.531 324 R HA 0.464 4.809 4.340 0.009 0.000 0.316 324 R C -0.905 175.372 176.300 -0.039 0.000 0.955 324 R CA -0.142 55.952 56.100 -0.010 0.000 1.120 324 R CB -0.073 30.221 30.300 -0.010 0.000 1.361 324 R HN 0.473 nan 8.270 nan 0.000 0.534 325 L N 1.443 122.635 121.223 -0.052 0.000 2.409 325 L HA 0.635 4.981 4.340 0.009 0.000 0.262 325 L C -0.984 175.826 176.870 -0.098 0.000 0.992 325 L CA -1.251 53.536 54.840 -0.088 0.000 0.817 325 L CB 2.751 44.740 42.059 -0.116 0.000 1.350 325 L HN 0.003 nan 8.230 nan 0.000 0.411 326 I N 2.768 123.269 120.570 -0.115 0.000 2.548 326 I HA 0.370 4.546 4.170 0.009 0.000 0.287 326 I C -0.777 175.238 176.117 -0.171 0.000 1.103 326 I CA -0.272 60.943 61.300 -0.142 0.000 1.049 326 I CB 2.527 40.484 38.000 -0.072 0.000 1.232 326 I HN 0.406 nan 8.210 nan 0.000 0.429 327 I N 5.126 125.529 120.570 -0.277 0.000 2.301 327 I HA 0.326 4.502 4.170 0.009 0.000 0.292 327 I C 0.181 176.071 176.117 -0.379 0.000 1.046 327 I CA 0.194 61.239 61.300 -0.426 0.000 1.282 327 I CB 1.254 38.753 38.000 -0.836 0.000 1.409 327 I HN 0.566 nan 8.210 nan 0.000 0.484 328 T N 4.129 118.577 114.554 -0.177 0.000 2.916 328 T HA 0.363 4.718 4.350 0.009 0.000 0.305 328 T C 0.323 175.044 174.700 0.035 0.000 1.119 328 T CA -0.358 61.755 62.100 0.021 0.000 1.008 328 T CB 0.895 70.020 68.868 0.429 0.000 1.129 328 T HN 0.385 nan 8.240 nan 0.000 0.480 329 Y N 2.476 122.900 120.300 0.206 0.000 2.583 329 Y HA 0.293 4.848 4.550 0.010 0.000 0.293 329 Y C 1.819 177.837 175.900 0.197 0.000 1.157 329 Y CA 0.278 58.428 58.100 0.084 0.000 1.315 329 Y CB 0.034 38.033 38.460 -0.768 0.000 1.021 329 Y HN 0.424 nan 8.280 nan 0.000 0.536 330 L N -0.728 120.741 121.223 0.409 0.000 2.611 330 L HA 0.141 4.487 4.340 0.009 0.000 0.229 330 L C 2.265 179.237 176.870 0.169 0.000 1.137 330 L CA 0.055 55.097 54.840 0.337 0.000 0.901 330 L CB -0.294 42.025 42.059 0.433 0.000 1.098 330 L HN 0.230 nan 8.230 nan 0.000 0.456 331 A N 1.377 124.255 122.820 0.096 0.000 1.892 331 A HA -0.152 4.174 4.320 0.009 0.000 0.218 331 A C -0.166 177.238 177.584 -0.300 0.000 1.188 331 A CA 1.752 53.739 52.037 -0.083 0.000 0.631 331 A CB -1.607 17.291 19.000 -0.170 0.000 0.822 331 A HN 0.277 nan 8.150 nan 0.000 0.447 332 P HA -0.133 nan 4.420 nan 0.000 0.215 332 P C 1.046 178.078 177.300 -0.446 0.000 1.153 332 P CA 1.605 64.411 63.100 -0.491 0.000 0.853 332 P CB -0.047 31.374 31.700 -0.464 0.000 0.788 333 E N -1.345 118.515 120.200 -0.566 0.000 2.047 333 E HA -0.120 4.236 4.350 0.009 0.000 0.191 333 E C 1.755 177.618 176.600 -1.230 0.000 0.987 333 E CA 1.124 56.841 56.400 -1.138 0.000 0.799 333 E CB -0.978 27.759 29.700 -1.606 0.000 0.752 333 E HN 0.240 nan 8.360 nan 0.000 0.449 334 F N 0.313 119.887 119.950 -0.626 0.000 2.216 334 F HA -0.117 4.416 4.527 0.011 0.000 0.300 334 F C 1.858 177.563 175.800 -0.158 0.000 1.085 334 F CA 0.672 58.517 58.000 -0.258 0.000 1.326 334 F CB -0.090 38.805 39.000 -0.176 0.000 1.027 334 F HN -0.002 nan 8.300 nan 0.000 0.497 335 L N -0.582 120.602 121.223 -0.065 0.000 2.353 335 L HA -0.208 4.138 4.340 0.009 0.000 0.220 335 L C 1.622 178.460 176.870 -0.054 0.000 1.133 335 L CA 0.875 55.681 54.840 -0.057 0.000 0.798 335 L CB -0.452 41.529 42.059 -0.129 0.000 0.922 335 L HN 0.134 nan 8.230 nan 0.000 0.445 336 D N -1.192 119.123 120.400 -0.141 0.000 2.320 336 D HA -0.106 4.540 4.640 0.009 0.000 0.228 336 D C 1.969 178.332 176.300 0.106 0.000 0.978 336 D CA 0.605 54.551 54.000 -0.089 0.000 0.905 336 D CB -0.067 40.593 40.800 -0.235 0.000 1.051 336 D HN 0.176 nan 8.370 nan 0.000 0.471 337 W N 1.737 123.075 121.300 0.063 0.000 2.321 337 W HA -0.066 4.599 4.660 0.009 0.000 0.306 337 W C 2.217 178.880 176.519 0.240 0.000 1.217 337 W CA 0.385 57.828 57.345 0.162 0.000 1.257 337 W CB -1.246 28.363 29.460 0.247 0.000 1.145 337 W HN 0.034 nan 8.180 nan 0.000 0.509 338 L N 0.001 121.513 121.223 0.482 0.000 2.450 338 L HA -0.174 4.172 4.340 0.009 0.000 0.224 338 L C 1.865 178.863 176.870 0.213 0.000 1.149 338 L CA 0.916 55.971 54.840 0.359 0.000 0.816 338 L CB -0.625 41.608 42.059 0.291 0.000 0.932 338 L HN -0.145 nan 8.230 nan 0.000 0.449 339 D N -0.004 120.502 120.400 0.176 0.000 2.162 339 D HA -0.045 4.601 4.640 0.009 0.000 0.203 339 D C 0.924 177.285 176.300 0.102 0.000 0.967 339 D CA 0.665 54.733 54.000 0.112 0.000 0.840 339 D CB 0.166 41.016 40.800 0.083 0.000 0.972 339 D HN 0.483 nan 8.370 nan 0.000 0.482 340 E N 0.000 120.274 120.200 0.123 0.000 2.725 340 E HA 0.000 4.356 4.350 0.009 0.000 0.291 340 E CA 0.000 56.448 56.400 0.081 0.000 0.976 340 E CB 0.000 29.750 29.700 0.083 0.000 0.812 340 E HN 0.000 nan 8.360 nan 0.000 0.440