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 3dhc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTVKKLYFIP AGRCMLDHSS VNSALTPGKL LNLPVWCYLL ETEEGPILVD DATA SEQUENCE TGMPESAVNN EGLFNGTFVE GQILPKMTEE DRIVNILKRV GYEPDDLLYI DATA SEQUENCE ISSHLHFDHA GGNGAFTNTP IIVQRTEYEA ALHREEYMKE CILPHLNYKI DATA SEQUENCE IEGDYEVVPG VQLLYTPGHS PGHQSLFIET EQSGSVLLTI DASYTKENFE DATA SEQUENCE DEVPFAGFDP ELALSSIKRL KEVVKKEKPI IFFGHDIEQE KSCRVFPEYI 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 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 T N -0.565 113.992 114.554 0.005 0.000 2.924 2 T HA 0.830 5.178 4.350 -0.002 0.000 0.291 2 T C -0.150 174.546 174.700 -0.006 0.000 1.045 2 T CA -0.869 61.231 62.100 0.000 0.000 1.015 2 T CB 1.982 70.849 68.868 -0.001 0.000 1.103 2 T HN 0.061 nan 8.240 nan 0.000 0.496 3 V N 3.019 122.924 119.914 -0.015 0.000 2.715 3 V HA 0.131 4.249 4.120 -0.002 0.000 0.299 3 V C 1.593 177.666 176.094 -0.035 0.000 1.054 3 V CA -0.094 62.192 62.300 -0.023 0.000 1.077 3 V CB 0.676 32.480 31.823 -0.032 0.000 0.972 3 V HN 0.918 nan 8.190 nan 0.000 0.484 4 K N 2.887 123.257 120.400 -0.051 0.000 2.062 4 K HA 0.064 4.383 4.320 -0.002 0.000 0.205 4 K C 0.124 176.624 176.600 -0.166 0.000 1.051 4 K CA 1.083 57.321 56.287 -0.082 0.000 0.941 4 K CB 0.083 32.533 32.500 -0.083 0.000 0.719 4 K HN 0.537 nan 8.250 nan 0.000 0.440 5 K N 0.703 120.968 120.400 -0.226 0.000 2.525 5 K HA 0.293 4.612 4.320 -0.002 0.000 0.254 5 K C -1.756 174.698 176.600 -0.243 0.000 0.934 5 K CA -0.756 55.277 56.287 -0.423 0.000 0.802 5 K CB 2.264 34.187 32.500 -0.962 0.000 1.295 5 K HN -0.161 nan 8.250 nan 0.000 0.433 6 L N 3.288 124.426 121.223 -0.140 0.000 2.316 6 L HA 0.443 4.782 4.340 -0.002 0.000 0.280 6 L C -1.754 175.174 176.870 0.098 0.000 1.006 6 L CA -0.303 54.532 54.840 -0.009 0.000 0.836 6 L CB 0.398 42.471 42.059 0.025 0.000 1.221 6 L HN 0.505 nan 8.230 nan 0.000 0.418 7 Y N 4.550 125.009 120.300 0.266 0.000 2.342 7 Y HA 0.524 5.073 4.550 -0.002 0.000 0.334 7 Y C -0.457 175.662 175.900 0.365 0.000 1.067 7 Y CA -0.355 57.971 58.100 0.376 0.000 1.128 7 Y CB 1.351 40.052 38.460 0.402 0.000 1.200 7 Y HN 0.414 nan 8.280 nan 0.000 0.464 8 F N 4.066 124.160 119.950 0.241 0.000 2.405 8 F HA 0.439 4.965 4.527 -0.002 0.000 0.355 8 F C -0.145 175.810 175.800 0.258 0.000 1.121 8 F CA -1.205 56.828 58.000 0.055 0.000 1.112 8 F CB 0.515 39.362 39.000 -0.254 0.000 1.126 8 F HN 0.220 nan 8.300 nan 0.000 0.481 9 I N 5.875 126.625 120.570 0.300 0.000 2.411 9 I HA 0.300 4.469 4.170 -0.002 0.000 0.284 9 I C -2.468 173.760 176.117 0.185 0.000 1.012 9 I CA -2.229 59.205 61.300 0.224 0.000 1.119 9 I CB 1.858 39.868 38.000 0.017 0.000 1.261 9 I HN 0.281 nan 8.210 nan 0.000 0.448 10 P HA 0.059 nan 4.420 nan 0.000 0.265 10 P C -0.326 176.890 177.300 -0.142 0.000 1.193 10 P CA -0.015 62.989 63.100 -0.160 0.000 0.765 10 P CB 0.818 32.423 31.700 -0.157 0.000 0.823 11 A N 3.075 125.773 122.820 -0.203 0.000 2.959 11 A HA 0.631 4.950 4.320 -0.002 0.000 0.280 11 A C 0.569 178.058 177.584 -0.157 0.000 0.953 11 A CA 0.168 52.117 52.037 -0.147 0.000 1.047 11 A CB -0.642 18.282 19.000 -0.126 0.000 1.147 11 A HN 0.766 nan 8.150 nan 0.000 0.489 12 G N 0.287 108.990 108.800 -0.160 0.000 2.660 12 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.247 12 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.247 12 G C -0.548 174.248 174.900 -0.172 0.000 1.328 12 G CA -0.413 44.605 45.100 -0.137 0.000 0.884 12 G HN 0.822 nan 8.290 nan 0.000 0.531 13 R N -1.941 118.485 120.500 -0.123 0.000 2.831 13 R HA 0.767 5.106 4.340 -0.002 0.000 0.266 13 R C -1.177 175.085 176.300 -0.063 0.000 1.051 13 R CA -0.278 55.751 56.100 -0.118 0.000 0.943 13 R CB 1.817 32.055 30.300 -0.102 0.000 1.228 13 R HN 1.137 nan 8.270 nan 0.000 0.467 14 C N 1.759 121.027 119.300 -0.054 0.000 2.701 14 C HA 0.516 4.975 4.460 -0.002 0.000 0.336 14 C C -1.092 173.893 174.990 -0.008 0.000 1.123 14 C CA -0.737 58.286 59.018 0.008 0.000 1.326 14 C CB 1.525 29.283 27.740 0.031 0.000 1.833 14 C HN 0.674 nan 8.230 nan 0.000 0.473 15 M N 5.226 124.838 119.600 0.020 0.000 2.185 15 M HA 0.513 4.992 4.480 -0.002 0.000 0.357 15 M C -0.633 175.676 176.300 0.015 0.000 1.260 15 M CA -0.196 55.108 55.300 0.007 0.000 1.124 15 M CB 0.750 33.354 32.600 0.007 0.000 1.600 15 M HN 0.503 nan 8.290 nan 0.000 0.467 16 L N 2.157 123.384 121.223 0.007 0.000 2.401 16 L HA 0.397 4.736 4.340 -0.002 0.000 0.266 16 L C -0.570 176.329 176.870 0.049 0.000 0.991 16 L CA -0.417 54.437 54.840 0.024 0.000 0.818 16 L CB 2.050 44.113 42.059 0.006 0.000 1.321 16 L HN 0.677 nan 8.230 nan 0.000 0.413 17 D N 0.251 120.688 120.400 0.061 0.000 2.423 17 D HA 0.010 4.649 4.640 -0.002 0.000 0.238 17 D C 1.341 177.759 176.300 0.196 0.000 1.142 17 D CA 0.702 54.758 54.000 0.093 0.000 0.884 17 D CB 0.676 41.534 40.800 0.097 0.000 1.199 17 D HN 0.695 nan 8.370 nan 0.000 0.438 18 H N 0.328 119.433 119.070 0.058 0.000 2.521 18 H HA -0.052 4.503 4.556 -0.002 0.000 0.286 18 H C 1.541 176.923 175.328 0.091 0.000 1.034 18 H CA 0.648 56.740 56.048 0.075 0.000 1.278 18 H CB 0.082 29.879 29.762 0.058 0.000 1.386 18 H HN 0.280 nan 8.280 nan 0.000 0.567 19 S N 1.085 116.931 115.700 0.243 0.000 2.507 19 S HA -0.168 4.301 4.470 -0.002 0.000 0.235 19 S C 2.113 176.794 174.600 0.135 0.000 0.988 19 S CA 0.693 58.954 58.200 0.102 0.000 0.944 19 S CB -0.275 62.989 63.200 0.107 0.000 0.762 19 S HN 0.620 nan 8.310 nan 0.000 0.526 20 S N 1.314 117.133 115.700 0.198 0.000 2.496 20 S HA 0.049 4.518 4.470 -0.002 0.000 0.224 20 S C 1.710 176.544 174.600 0.389 0.000 0.996 20 S CA 0.400 58.765 58.200 0.274 0.000 0.927 20 S CB -0.436 62.953 63.200 0.314 0.000 0.774 20 S HN 0.844 nan 8.310 nan 0.000 0.524 21 V N -1.597 118.514 119.914 0.329 0.000 3.471 21 V HA 0.416 4.534 4.120 -0.002 0.000 0.258 21 V C 0.270 176.483 176.094 0.197 0.000 1.192 21 V CA 0.428 62.930 62.300 0.336 0.000 1.116 21 V CB -0.699 31.290 31.823 0.277 0.000 0.792 21 V HN 0.472 nan 8.190 nan 0.000 0.459 22 N N 0.067 118.842 118.700 0.125 0.000 2.594 22 N HA 0.260 4.999 4.740 -0.002 0.000 0.280 22 N C 0.257 175.784 175.510 0.027 0.000 1.156 22 N CA 0.365 53.450 53.050 0.059 0.000 0.831 22 N CB 1.697 40.182 38.487 -0.004 0.000 1.379 22 N HN 0.065 nan 8.380 nan 0.000 0.536 23 S N 1.366 117.091 115.700 0.042 0.000 2.500 23 S HA -0.046 4.423 4.470 -0.002 0.000 0.239 23 S C 1.559 176.156 174.600 -0.005 0.000 0.989 23 S CA 0.983 59.195 58.200 0.019 0.000 0.951 23 S CB 0.053 63.255 63.200 0.003 0.000 0.759 23 S HN 0.695 nan 8.310 nan 0.000 0.523 24 A N 0.599 123.408 122.820 -0.019 0.000 2.178 24 A HA 0.338 4.657 4.320 -0.002 0.000 0.211 24 A C 0.775 178.326 177.584 -0.054 0.000 1.157 24 A CA 0.061 52.080 52.037 -0.030 0.000 0.780 24 A CB -0.130 18.854 19.000 -0.027 0.000 0.828 24 A HN 0.389 nan 8.150 nan 0.000 0.476 25 L N 1.115 122.276 121.223 -0.104 0.000 2.436 25 L HA 0.200 4.539 4.340 -0.002 0.000 0.265 25 L C 0.449 177.258 176.870 -0.103 0.000 1.168 25 L CA -0.457 54.259 54.840 -0.206 0.000 0.815 25 L CB 0.932 42.655 42.059 -0.560 0.000 1.109 25 L HN 0.264 nan 8.230 nan 0.000 0.462 26 T N 0.384 114.919 114.554 -0.032 0.000 2.737 26 T HA 0.292 4.641 4.350 -0.002 0.000 0.296 26 T C -2.366 172.475 174.700 0.236 0.000 0.922 26 T CA -1.692 60.461 62.100 0.087 0.000 1.079 26 T CB 0.470 69.391 68.868 0.089 0.000 0.892 26 T HN 0.263 nan 8.240 nan 0.000 0.514 27 P HA 0.361 nan 4.420 nan 0.000 0.268 27 P C 1.103 178.475 177.300 0.120 0.000 1.208 27 P CA 0.484 63.691 63.100 0.178 0.000 0.777 27 P CB 0.306 32.066 31.700 0.099 0.000 0.875 28 G N -0.143 108.683 108.800 0.044 0.000 2.234 28 G HA2 -0.104 3.854 3.960 -0.002 0.000 0.153 28 G HA3 -0.104 3.854 3.960 -0.002 0.000 0.153 28 G C -0.328 174.488 174.900 -0.140 0.000 1.013 28 G CA -0.454 44.629 45.100 -0.028 0.000 0.712 28 G HN 0.462 nan 8.290 nan 0.000 0.491 29 K N 1.189 121.373 120.400 -0.361 0.000 2.463 29 K HA 0.570 4.889 4.320 -0.002 0.000 0.255 29 K C -0.067 176.329 176.600 -0.340 0.000 0.942 29 K CA -0.631 55.395 56.287 -0.435 0.000 0.814 29 K CB 2.101 34.191 32.500 -0.683 0.000 1.122 29 K HN 0.100 nan 8.250 nan 0.000 0.425 30 L N 3.621 124.752 121.223 -0.154 0.000 2.375 30 L HA 0.496 4.834 4.340 -0.002 0.000 0.271 30 L C 0.285 177.127 176.870 -0.047 0.000 1.107 30 L CA -0.619 54.179 54.840 -0.070 0.000 0.806 30 L CB 0.348 42.383 42.059 -0.039 0.000 1.146 30 L HN 0.423 nan 8.230 nan 0.000 0.447 31 L N 2.188 123.410 121.223 -0.002 0.000 2.341 31 L HA 0.392 4.731 4.340 -0.002 0.000 0.278 31 L C 0.144 177.017 176.870 0.005 0.000 1.005 31 L CA -0.382 54.468 54.840 0.017 0.000 0.818 31 L CB 2.044 44.138 42.059 0.059 0.000 1.259 31 L HN 0.600 nan 8.230 nan 0.000 0.418 32 N N 3.621 122.321 118.700 0.000 0.000 2.482 32 N HA 0.391 5.130 4.740 -0.002 0.000 0.242 32 N C -1.014 174.486 175.510 -0.016 0.000 1.100 32 N CA -0.406 52.636 53.050 -0.013 0.000 0.946 32 N CB 0.496 38.974 38.487 -0.015 0.000 1.227 32 N HN 0.462 nan 8.380 nan 0.000 0.508 33 L N 4.107 125.311 121.223 -0.033 0.000 2.360 33 L HA 0.586 4.925 4.340 -0.002 0.000 0.271 33 L C -1.937 174.895 176.870 -0.064 0.000 1.057 33 L CA -2.165 52.660 54.840 -0.025 0.000 0.803 33 L CB 1.481 43.498 42.059 -0.071 0.000 1.207 33 L HN 0.408 nan 8.230 nan 0.000 0.445 34 P HA 0.143 nan 4.420 nan 0.000 0.279 34 P C -0.940 176.193 177.300 -0.279 0.000 1.239 34 P CA -0.253 62.655 63.100 -0.320 0.000 0.789 34 P CB 1.556 32.922 31.700 -0.557 0.000 0.933 35 V N 3.709 123.389 119.914 -0.390 0.000 2.435 35 V HA 0.343 4.462 4.120 -0.002 0.000 0.290 35 V C -0.333 175.496 176.094 -0.442 0.000 1.030 35 V CA -0.266 61.864 62.300 -0.283 0.000 0.881 35 V CB 0.966 32.653 31.823 -0.228 0.000 0.983 35 V HN 0.586 nan 8.190 nan 0.000 0.445 36 W N 2.934 124.114 121.300 -0.201 0.000 2.689 36 W HA 0.700 5.358 4.660 -0.002 0.000 0.340 36 W C -0.360 175.900 176.519 -0.432 0.000 1.060 36 W CA -0.434 56.699 57.345 -0.354 0.000 1.218 36 W CB 1.860 30.997 29.460 -0.538 0.000 1.410 36 W HN 0.521 nan 8.180 nan 0.000 0.528 37 C N 1.035 120.223 119.300 -0.186 0.000 2.848 37 C HA 0.693 5.152 4.460 -0.002 0.000 0.317 37 C C -1.149 173.554 174.990 -0.480 0.000 1.260 37 C CA -1.162 57.709 59.018 -0.245 0.000 1.656 37 C CB 0.843 28.538 27.740 -0.076 0.000 2.174 37 C HN 0.554 nan 8.230 nan 0.000 0.479 38 Y N 0.903 121.177 120.300 -0.043 0.000 2.425 38 Y HA 0.684 5.233 4.550 -0.002 0.000 0.344 38 Y C -0.296 175.593 175.900 -0.020 0.000 0.969 38 Y CA -1.001 57.036 58.100 -0.106 0.000 1.052 38 Y CB 1.148 39.436 38.460 -0.286 0.000 1.215 38 Y HN 0.370 nan 8.280 nan 0.000 0.451 39 L N 4.850 126.207 121.223 0.223 0.000 2.333 39 L HA 0.575 4.914 4.340 -0.002 0.000 0.280 39 L C -1.763 175.250 176.870 0.239 0.000 1.004 39 L CA -0.941 54.022 54.840 0.204 0.000 0.820 39 L CB 1.321 43.510 42.059 0.217 0.000 1.247 39 L HN 0.606 nan 8.230 nan 0.000 0.416 40 L N 4.942 126.237 121.223 0.120 0.000 2.287 40 L HA 0.421 4.760 4.340 -0.002 0.000 0.287 40 L C 0.245 177.154 176.870 0.066 0.000 1.022 40 L CA -0.007 54.874 54.840 0.069 0.000 0.814 40 L CB 1.495 43.568 42.059 0.022 0.000 1.217 40 L HN 0.527 nan 8.230 nan 0.000 0.420 41 E N 2.072 122.307 120.200 0.058 0.000 2.115 41 E HA 0.473 4.822 4.350 -0.002 0.000 0.282 41 E C -0.236 176.369 176.600 0.008 0.000 0.987 41 E CA -0.327 56.106 56.400 0.054 0.000 0.797 41 E CB 1.232 30.990 29.700 0.096 0.000 1.086 41 E HN 0.626 nan 8.360 nan 0.000 0.397 42 T N -0.822 113.742 114.554 0.016 0.000 2.916 42 T HA 0.187 4.536 4.350 -0.002 0.000 0.292 42 T C 0.970 175.678 174.700 0.012 0.000 1.064 42 T CA -0.839 61.267 62.100 0.010 0.000 1.011 42 T CB 1.782 70.663 68.868 0.021 0.000 1.152 42 T HN 0.505 nan 8.240 nan 0.000 0.510 43 E N 0.118 120.325 120.200 0.010 0.000 2.160 43 E HA -0.190 4.159 4.350 -0.002 0.000 0.195 43 E C 1.293 177.900 176.600 0.011 0.000 0.991 43 E CA 1.508 57.914 56.400 0.011 0.000 0.810 43 E CB -0.026 29.679 29.700 0.009 0.000 0.742 43 E HN 0.734 nan 8.360 nan 0.000 0.466 44 E N -0.442 119.767 120.200 0.014 0.000 2.435 44 E HA 0.213 4.562 4.350 -0.002 0.000 0.195 44 E C 0.350 176.942 176.600 -0.013 0.000 1.029 44 E CA 0.629 57.033 56.400 0.007 0.000 0.865 44 E CB 1.058 30.775 29.700 0.028 0.000 0.833 44 E HN 0.378 nan 8.360 nan 0.000 0.510 45 G N 0.182 108.978 108.800 -0.007 0.000 2.354 45 G HA2 -0.029 3.930 3.960 -0.002 0.000 0.582 45 G HA3 -0.029 3.930 3.960 -0.002 0.000 0.582 45 G C -3.027 171.849 174.900 -0.040 0.000 1.316 45 G CA -0.976 44.108 45.100 -0.025 0.000 0.995 45 G HN -0.118 nan 8.290 nan 0.000 0.573 46 P HA 0.631 nan 4.420 nan 0.000 0.285 46 P C -0.521 176.692 177.300 -0.145 0.000 1.259 46 P CA -0.229 62.777 63.100 -0.156 0.000 0.794 46 P CB 1.251 32.667 31.700 -0.474 0.000 0.940 47 I N 3.206 123.734 120.570 -0.069 0.000 2.465 47 I HA 0.307 4.475 4.170 -0.002 0.000 0.291 47 I C -0.242 175.850 176.117 -0.041 0.000 1.014 47 I CA -1.124 60.161 61.300 -0.024 0.000 1.093 47 I CB 2.162 40.198 38.000 0.061 0.000 1.267 47 I HN 0.160 nan 8.210 nan 0.000 0.431 48 L N 8.086 129.258 121.223 -0.084 0.000 2.282 48 L HA 0.531 4.870 4.340 -0.002 0.000 0.288 48 L C -0.751 176.088 176.870 -0.052 0.000 1.033 48 L CA -0.324 54.464 54.840 -0.085 0.000 0.807 48 L CB 1.584 43.522 42.059 -0.202 0.000 1.209 48 L HN 0.299 nan 8.230 nan 0.000 0.423 49 V N 5.443 125.377 119.914 0.033 0.000 2.333 49 V HA 0.482 4.601 4.120 -0.002 0.000 0.274 49 V C -0.659 175.509 176.094 0.124 0.000 1.028 49 V CA -0.524 61.826 62.300 0.084 0.000 0.851 49 V CB 0.522 32.423 31.823 0.130 0.000 1.000 49 V HN 0.939 nan 8.190 nan 0.000 0.456 50 D N 3.029 123.479 120.400 0.083 0.000 10.890 50 D HA -0.158 4.481 4.640 -0.002 0.000 0.359 50 D C 0.563 176.877 176.300 0.023 0.000 3.118 50 D CA 1.347 55.406 54.000 0.099 0.000 2.613 50 D CB -0.188 40.746 40.800 0.224 0.000 1.178 50 D HN 0.917 nan 8.370 nan 0.000 0.941 51 T N -1.558 113.017 114.554 0.035 0.000 3.332 51 T HA 0.554 4.902 4.350 -0.002 0.000 0.304 51 T C 0.915 175.643 174.700 0.047 0.000 0.971 51 T CA 0.938 63.077 62.100 0.066 0.000 0.954 51 T CB 0.274 69.232 68.868 0.150 0.000 1.175 51 T HN 1.620 nan 8.240 nan 0.000 0.519 52 G N 2.315 111.093 108.800 -0.037 0.000 2.598 52 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.244 52 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.244 52 G C -0.375 174.469 174.900 -0.094 0.000 1.302 52 G CA -0.043 45.001 45.100 -0.095 0.000 0.903 52 G HN 0.651 nan 8.290 nan 0.000 0.575 53 M N 2.323 121.873 119.600 -0.083 0.000 2.528 53 M HA 0.451 4.930 4.480 -0.002 0.000 0.318 53 M C -1.796 174.536 176.300 0.055 0.000 1.195 53 M CA -1.686 53.590 55.300 -0.039 0.000 1.000 53 M CB 1.914 34.499 32.600 -0.024 0.000 1.615 53 M HN 0.510 nan 8.290 nan 0.000 0.469 54 P HA 0.070 nan 4.420 nan 0.000 0.274 54 P C -0.537 176.799 177.300 0.060 0.000 1.246 54 P CA -0.101 63.063 63.100 0.107 0.000 0.795 54 P CB 0.329 32.119 31.700 0.150 0.000 1.006 55 E N 0.095 120.315 120.200 0.034 0.000 2.265 55 E HA -0.177 4.172 4.350 -0.002 0.000 0.196 55 E C 1.547 178.145 176.600 -0.004 0.000 0.996 55 E CA 1.737 58.142 56.400 0.009 0.000 0.832 55 E CB -1.284 28.416 29.700 -0.000 0.000 0.756 55 E HN 0.366 nan 8.360 nan 0.000 0.491 56 S N 0.115 115.814 115.700 -0.002 0.000 2.474 56 S HA 0.055 4.524 4.470 -0.002 0.000 0.235 56 S C 2.025 176.581 174.600 -0.074 0.000 0.997 56 S CA 0.541 58.718 58.200 -0.038 0.000 0.949 56 S CB -0.216 62.959 63.200 -0.041 0.000 0.766 56 S HN 0.458 nan 8.310 nan 0.000 0.517 57 A N 1.000 123.795 122.820 -0.041 0.000 2.169 57 A HA 0.438 4.757 4.320 -0.002 0.000 0.212 57 A C 0.861 178.422 177.584 -0.039 0.000 1.153 57 A CA -0.060 51.946 52.037 -0.051 0.000 0.756 57 A CB -0.344 18.691 19.000 0.058 0.000 0.813 57 A HN 0.376 nan 8.150 nan 0.000 0.471 58 V N 2.419 122.315 119.914 -0.030 0.000 2.493 58 V HA 0.007 4.126 4.120 -0.002 0.000 0.292 58 V C 0.188 176.259 176.094 -0.038 0.000 1.016 58 V CA 0.141 62.423 62.300 -0.029 0.000 1.097 58 V CB -0.520 31.288 31.823 -0.025 0.000 0.947 58 V HN 0.718 nan 8.190 nan 0.000 0.479 59 N N 3.991 122.670 118.700 -0.036 0.000 2.721 59 N HA -0.229 4.510 4.740 -0.002 0.000 0.249 59 N C 0.193 175.674 175.510 -0.049 0.000 1.072 59 N CA 1.318 54.345 53.050 -0.038 0.000 0.710 59 N CB -1.085 37.383 38.487 -0.032 0.000 0.993 59 N HN 0.964 nan 8.380 nan 0.000 0.547 60 N N -0.196 118.467 118.700 -0.063 0.000 2.697 60 N HA 0.089 4.828 4.740 -0.002 0.000 0.253 60 N C 0.368 175.810 175.510 -0.114 0.000 1.604 60 N CA -0.196 52.800 53.050 -0.090 0.000 0.772 60 N CB 0.561 38.982 38.487 -0.109 0.000 1.267 60 N HN 0.108 nan 8.380 nan 0.000 0.510 61 E N 0.094 120.245 120.200 -0.082 0.000 2.209 61 E HA -0.104 4.245 4.350 -0.002 0.000 0.196 61 E C 1.587 178.127 176.600 -0.100 0.000 0.993 61 E CA 0.906 57.261 56.400 -0.075 0.000 0.819 61 E CB 0.105 29.779 29.700 -0.043 0.000 0.745 61 E HN 0.511 nan 8.360 nan 0.000 0.477 62 G N 0.798 109.533 108.800 -0.108 0.000 3.327 62 G HA2 -0.038 3.921 3.960 -0.002 0.000 0.240 62 G HA3 -0.038 3.921 3.960 -0.002 0.000 0.240 62 G C 1.171 175.959 174.900 -0.188 0.000 1.222 62 G CA -0.269 44.765 45.100 -0.110 0.000 0.871 62 G HN 0.093 nan 8.290 nan 0.000 0.525 63 L N -0.360 120.659 121.223 -0.341 0.000 2.089 63 L HA 0.009 4.348 4.340 -0.002 0.000 0.213 63 L C 1.743 178.262 176.870 -0.585 0.000 1.079 63 L CA 1.720 56.221 54.840 -0.565 0.000 0.758 63 L CB -0.452 41.045 42.059 -0.938 0.000 0.891 63 L HN 0.318 nan 8.230 nan 0.000 0.433 64 F N -1.008 118.846 119.950 -0.160 0.000 2.660 64 F HA 0.198 4.724 4.527 -0.001 0.000 0.302 64 F C 0.841 176.561 175.800 -0.133 0.000 1.103 64 F CA -0.989 56.900 58.000 -0.185 0.000 1.340 64 F CB -0.452 38.378 39.000 -0.283 0.000 1.048 64 F HN 0.010 nan 8.300 nan 0.000 0.551 65 N N 0.976 119.682 118.700 0.010 0.000 2.412 65 N HA 0.159 4.898 4.740 -0.002 0.000 0.254 65 N C 1.217 176.738 175.510 0.019 0.000 1.232 65 N CA 1.293 54.345 53.050 0.004 0.000 0.880 65 N CB 0.743 39.217 38.487 -0.022 0.000 1.076 65 N HN 0.433 nan 8.380 nan 0.000 0.458 66 G N -0.108 108.706 108.800 0.022 0.000 2.176 66 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.253 66 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.253 66 G C 0.340 175.272 174.900 0.054 0.000 0.979 66 G CA 0.820 45.940 45.100 0.032 0.000 0.641 66 G HN 0.909 nan 8.290 nan 0.000 0.530 67 T N -2.302 112.286 114.554 0.057 0.000 2.919 67 T HA 0.634 4.983 4.350 -0.002 0.000 0.282 67 T C 1.301 176.035 174.700 0.056 0.000 1.020 67 T CA 0.029 62.177 62.100 0.080 0.000 0.994 67 T CB 1.165 70.063 68.868 0.051 0.000 1.180 67 T HN 1.155 nan 8.240 nan 0.000 0.566 68 F N 0.767 120.696 119.950 -0.035 0.000 2.494 68 F HA 0.164 4.690 4.527 -0.001 0.000 0.298 68 F C 1.196 176.956 175.800 -0.067 0.000 1.106 68 F CA 0.495 58.468 58.000 -0.047 0.000 1.452 68 F CB -0.874 38.096 39.000 -0.050 0.000 1.085 68 F HN 0.314 nan 8.300 nan 0.000 0.569 69 V N -1.736 117.779 119.914 -0.665 0.000 3.214 69 V HA 0.230 4.349 4.120 -0.002 0.000 0.330 69 V C 0.473 176.414 176.094 -0.256 0.000 1.403 69 V CA -0.482 61.467 62.300 -0.584 0.000 1.143 69 V CB -1.127 30.141 31.823 -0.925 0.000 1.098 69 V HN 0.350 nan 8.190 nan 0.000 0.463 70 E N 1.608 121.732 120.200 -0.127 0.000 2.529 70 E HA 0.290 4.638 4.350 -0.002 0.000 0.259 70 E C 1.469 178.046 176.600 -0.038 0.000 0.966 70 E CA 1.213 57.591 56.400 -0.037 0.000 0.937 70 E CB 0.075 29.769 29.700 -0.011 0.000 0.923 70 E HN 0.897 nan 8.360 nan 0.000 0.468 71 G N 3.745 112.534 108.800 -0.018 0.000 2.212 71 G HA2 -0.368 3.591 3.960 -0.002 0.000 0.266 71 G HA3 -0.368 3.591 3.960 -0.002 0.000 0.266 71 G C 0.766 175.653 174.900 -0.022 0.000 0.978 71 G CA 0.789 45.880 45.100 -0.016 0.000 0.632 71 G HN 0.655 nan 8.290 nan 0.000 0.537 72 Q N -0.786 118.986 119.800 -0.047 0.000 2.396 72 Q HA 0.463 4.802 4.340 -0.002 0.000 0.220 72 Q C 0.798 176.771 176.000 -0.045 0.000 0.900 72 Q CA 0.579 56.352 55.803 -0.050 0.000 0.925 72 Q CB 1.082 29.765 28.738 -0.091 0.000 1.065 72 Q HN 0.607 nan 8.270 nan 0.000 0.535 73 I N 1.434 121.976 120.570 -0.048 0.000 2.500 73 I HA 0.299 4.468 4.170 -0.002 0.000 0.286 73 I C -1.537 174.658 176.117 0.130 0.000 1.063 73 I CA -0.789 60.516 61.300 0.008 0.000 1.062 73 I CB 1.896 39.799 38.000 -0.163 0.000 1.223 73 I HN -0.050 nan 8.210 nan 0.000 0.435 74 L N 8.657 129.945 121.223 0.107 0.000 2.415 74 L HA 0.485 4.824 4.340 -0.002 0.000 0.268 74 L C -2.394 174.530 176.870 0.090 0.000 0.984 74 L CA -1.374 53.511 54.840 0.075 0.000 0.853 74 L CB 1.638 43.711 42.059 0.023 0.000 1.215 74 L HN 0.278 nan 8.230 nan 0.000 0.419 75 P HA 0.129 nan 4.420 nan 0.000 0.271 75 P C -0.978 176.348 177.300 0.043 0.000 1.218 75 P CA -0.388 62.799 63.100 0.144 0.000 0.780 75 P CB 0.822 32.644 31.700 0.202 0.000 0.901 76 K N 3.196 123.611 120.400 0.025 0.000 2.540 76 K HA 0.435 4.754 4.320 -0.002 0.000 0.218 76 K C -0.389 176.197 176.600 -0.023 0.000 1.017 76 K CA -0.168 56.113 56.287 -0.010 0.000 1.029 76 K CB 1.086 33.573 32.500 -0.021 0.000 1.348 76 K HN 0.598 nan 8.250 nan 0.000 0.508 77 M N 1.788 121.376 119.600 -0.020 0.000 2.267 77 M HA 0.249 4.728 4.480 -0.002 0.000 0.289 77 M C -0.487 175.796 176.300 -0.029 0.000 1.043 77 M CA -0.338 54.946 55.300 -0.026 0.000 0.928 77 M CB 2.044 34.638 32.600 -0.011 0.000 1.613 77 M HN 0.495 nan 8.290 nan 0.000 0.450 78 T N -0.236 114.298 114.554 -0.033 0.000 2.937 78 T HA 0.438 4.787 4.350 -0.002 0.000 0.283 78 T C 0.774 175.456 174.700 -0.029 0.000 1.012 78 T CA -0.662 61.420 62.100 -0.030 0.000 0.997 78 T CB 1.156 70.006 68.868 -0.030 0.000 1.136 78 T HN 0.682 nan 8.240 nan 0.000 0.551 79 E N 0.507 120.690 120.200 -0.027 0.000 2.160 79 E HA -0.158 4.191 4.350 -0.002 0.000 0.195 79 E C 1.833 178.415 176.600 -0.030 0.000 0.991 79 E CA 1.326 57.711 56.400 -0.027 0.000 0.810 79 E CB -0.124 29.561 29.700 -0.025 0.000 0.742 79 E HN 0.773 nan 8.360 nan 0.000 0.466 80 E N 0.511 120.692 120.200 -0.031 0.000 2.268 80 E HA -0.133 4.216 4.350 -0.002 0.000 0.195 80 E C 0.960 177.534 176.600 -0.042 0.000 0.995 80 E CA 0.611 56.990 56.400 -0.035 0.000 0.836 80 E CB 0.090 29.770 29.700 -0.033 0.000 0.763 80 E HN 0.197 nan 8.360 nan 0.000 0.491 81 D N 0.417 120.791 120.400 -0.043 0.000 2.340 81 D HA 0.009 4.648 4.640 -0.002 0.000 0.220 81 D C 0.111 176.387 176.300 -0.040 0.000 1.039 81 D CA 0.192 54.162 54.000 -0.050 0.000 0.866 81 D CB 0.110 40.876 40.800 -0.057 0.000 0.913 81 D HN 0.043 nan 8.370 nan 0.000 0.523 82 R N 0.781 121.263 120.500 -0.031 0.000 2.570 82 R HA 0.031 4.370 4.340 -0.002 0.000 0.277 82 R C 1.391 177.682 176.300 -0.016 0.000 1.039 82 R CA -0.319 55.769 56.100 -0.021 0.000 1.065 82 R CB 0.828 31.112 30.300 -0.025 0.000 0.964 82 R HN -0.043 nan 8.270 nan 0.000 0.428 83 I N 4.108 124.685 120.570 0.011 0.000 2.454 83 I HA -0.226 3.943 4.170 -0.002 0.000 0.254 83 I C 1.581 177.718 176.117 0.033 0.000 1.156 83 I CA 1.383 62.713 61.300 0.050 0.000 1.433 83 I CB 0.204 38.300 38.000 0.160 0.000 1.082 83 I HN 0.503 nan 8.210 nan 0.000 0.432 84 V N 0.627 120.523 119.914 -0.029 0.000 2.427 84 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 84 V C 2.079 178.152 176.094 -0.035 0.000 1.051 84 V CA 2.292 64.556 62.300 -0.059 0.000 1.048 84 V CB -1.071 30.683 31.823 -0.115 0.000 0.666 84 V HN 0.503 nan 8.190 nan 0.000 0.456 85 N N 0.003 118.681 118.700 -0.037 0.000 2.171 85 N HA -0.052 4.687 4.740 -0.002 0.000 0.184 85 N C 1.866 177.347 175.510 -0.048 0.000 1.021 85 N CA 1.169 54.195 53.050 -0.039 0.000 0.854 85 N CB -0.150 38.313 38.487 -0.039 0.000 0.994 85 N HN 0.370 nan 8.380 nan 0.000 0.426 86 I N 1.262 121.801 120.570 -0.051 0.000 2.118 86 I HA -0.310 3.859 4.170 -0.002 0.000 0.241 86 I C 2.062 178.122 176.117 -0.095 0.000 1.070 86 I CA 1.247 62.496 61.300 -0.086 0.000 1.327 86 I CB -0.288 37.666 38.000 -0.078 0.000 1.034 86 I HN 0.175 nan 8.210 nan 0.000 0.405 87 L N 0.240 121.450 121.223 -0.021 0.000 2.046 87 L HA -0.229 4.110 4.340 -0.002 0.000 0.208 87 L C 2.603 179.478 176.870 0.008 0.000 1.077 87 L CA 1.207 56.068 54.840 0.035 0.000 0.747 87 L CB -0.473 41.664 42.059 0.130 0.000 0.896 87 L HN 0.166 nan 8.230 nan 0.000 0.432 88 K N 0.558 120.950 120.400 -0.013 0.000 2.057 88 K HA -0.147 4.172 4.320 -0.002 0.000 0.207 88 K C 2.147 178.710 176.600 -0.060 0.000 1.049 88 K CA 1.453 57.724 56.287 -0.028 0.000 0.931 88 K CB -0.087 32.397 32.500 -0.028 0.000 0.714 88 K HN 0.111 nan 8.250 nan 0.000 0.440 89 R N -0.424 120.031 120.500 -0.076 0.000 2.096 89 R HA -0.077 4.261 4.340 -0.002 0.000 0.235 89 R C 2.254 178.482 176.300 -0.121 0.000 1.127 89 R CA 1.351 57.401 56.100 -0.085 0.000 0.968 89 R CB -0.579 29.667 30.300 -0.090 0.000 0.861 89 R HN 0.143 nan 8.270 nan 0.000 0.440 90 V N -0.251 119.537 119.914 -0.211 0.000 2.719 90 V HA 0.060 4.178 4.120 -0.002 0.000 0.252 90 V C 1.089 177.058 176.094 -0.208 0.000 1.065 90 V CA 2.048 64.175 62.300 -0.289 0.000 1.086 90 V CB 0.329 31.858 31.823 -0.489 0.000 0.700 90 V HN 0.634 nan 8.190 nan 0.000 0.467 91 G N -1.861 106.797 108.800 -0.237 0.000 2.174 91 G HA2 -0.122 3.837 3.960 -0.002 0.000 0.140 91 G HA3 -0.122 3.837 3.960 -0.002 0.000 0.140 91 G C -0.338 174.253 174.900 -0.514 0.000 1.031 91 G CA -0.044 44.838 45.100 -0.363 0.000 0.728 91 G HN 0.509 nan 8.290 nan 0.000 0.496 92 Y N 0.215 120.504 120.300 -0.018 0.000 2.545 92 Y HA 0.656 5.205 4.550 -0.002 0.000 0.348 92 Y C 0.351 176.253 175.900 0.003 0.000 1.002 92 Y CA -1.071 57.031 58.100 0.002 0.000 1.039 92 Y CB 1.636 40.106 38.460 0.018 0.000 1.271 92 Y HN 0.112 nan 8.280 nan 0.000 0.467 93 E N 2.389 122.716 120.200 0.210 0.000 2.222 93 E HA 0.260 4.609 4.350 -0.002 0.000 0.267 93 E C -2.075 174.597 176.600 0.120 0.000 0.963 93 E CA -2.091 54.373 56.400 0.106 0.000 0.837 93 E CB 1.491 31.222 29.700 0.053 0.000 1.183 93 E HN 0.316 nan 8.360 nan 0.000 0.403 94 P HA -0.193 nan 4.420 nan 0.000 0.216 94 P C 0.267 177.660 177.300 0.155 0.000 1.153 94 P CA 1.300 64.475 63.100 0.124 0.000 0.858 94 P CB 0.184 31.744 31.700 -0.234 0.000 0.789 95 D N -1.324 119.116 120.400 0.067 0.000 2.378 95 D HA -0.086 4.553 4.640 -0.002 0.000 0.227 95 D C 1.072 177.395 176.300 0.038 0.000 1.012 95 D CA 0.720 54.750 54.000 0.049 0.000 0.905 95 D CB -0.566 40.247 40.800 0.022 0.000 0.895 95 D HN 0.207 nan 8.370 nan 0.000 0.532 96 D N -0.104 120.332 120.400 0.059 0.000 2.317 96 D HA 0.007 4.646 4.640 -0.002 0.000 0.211 96 D C 0.855 177.118 176.300 -0.063 0.000 0.966 96 D CA 0.163 54.188 54.000 0.042 0.000 0.876 96 D CB 0.478 41.377 40.800 0.165 0.000 0.927 96 D HN 0.249 nan 8.370 nan 0.000 0.519 97 L N 1.152 122.331 121.223 -0.073 0.000 2.397 97 L HA 0.072 4.411 4.340 -0.002 0.000 0.271 97 L C 1.534 178.309 176.870 -0.157 0.000 1.148 97 L CA -0.507 54.241 54.840 -0.154 0.000 0.825 97 L CB 1.299 43.288 42.059 -0.115 0.000 1.117 97 L HN -0.084 nan 8.230 nan 0.000 0.456 98 L N 3.638 124.737 121.223 -0.207 0.000 2.068 98 L HA 0.060 4.399 4.340 -0.002 0.000 0.204 98 L C -0.362 176.174 176.870 -0.557 0.000 1.076 98 L CA 1.682 56.310 54.840 -0.352 0.000 0.753 98 L CB 0.031 41.915 42.059 -0.291 0.000 0.910 98 L HN 0.384 nan 8.230 nan 0.000 0.439 99 Y N -1.376 118.882 120.300 -0.070 0.000 2.588 99 Y HA 0.529 5.078 4.550 -0.001 0.000 0.343 99 Y C -0.385 175.431 175.900 -0.140 0.000 1.065 99 Y CA -1.703 56.353 58.100 -0.073 0.000 1.038 99 Y CB 1.316 39.756 38.460 -0.034 0.000 1.297 99 Y HN -0.329 nan 8.280 nan 0.000 0.467 100 I N 3.492 124.079 120.570 0.027 0.000 2.412 100 I HA 0.404 4.573 4.170 -0.002 0.000 0.296 100 I C -0.380 175.722 176.117 -0.025 0.000 0.987 100 I CA -0.983 60.242 61.300 -0.124 0.000 1.180 100 I CB 1.255 39.080 38.000 -0.290 0.000 1.340 100 I HN 0.476 nan 8.210 nan 0.000 0.455 101 I N 4.226 124.777 120.570 -0.030 0.000 2.362 101 I HA 0.223 4.392 4.170 -0.002 0.000 0.289 101 I C 0.148 176.272 176.117 0.012 0.000 0.994 101 I CA -0.233 61.059 61.300 -0.013 0.000 1.158 101 I CB 1.460 39.453 38.000 -0.012 0.000 1.315 101 I HN 0.453 nan 8.210 nan 0.000 0.451 102 S N 3.605 119.324 115.700 0.032 0.000 2.411 102 S HA 0.077 4.546 4.470 -0.002 0.000 0.294 102 S C 1.249 175.886 174.600 0.061 0.000 1.115 102 S CA -0.605 57.640 58.200 0.074 0.000 1.071 102 S CB 1.236 64.500 63.200 0.108 0.000 0.967 102 S HN 0.842 nan 8.310 nan 0.000 0.488 103 S N 2.479 118.229 115.700 0.085 0.000 2.370 103 S HA -0.132 4.337 4.470 -0.002 0.000 0.226 103 S C 0.715 175.323 174.600 0.015 0.000 1.033 103 S CA 1.100 59.290 58.200 -0.017 0.000 1.011 103 S CB -0.527 62.695 63.200 0.036 0.000 0.852 103 S HN 0.929 nan 8.310 nan 0.000 0.457 104 H N -1.568 117.453 119.070 -0.081 0.000 2.887 104 H HA 0.398 4.953 4.556 -0.002 0.000 0.290 104 H C -0.794 174.598 175.328 0.107 0.000 1.429 104 H CA -1.134 54.898 56.048 -0.026 0.000 1.137 104 H CB 0.206 29.936 29.762 -0.055 0.000 1.824 104 H HN 0.136 nan 8.280 nan 0.000 0.520 105 L N 0.715 122.030 121.223 0.154 0.000 2.818 105 L HA 0.237 4.576 4.340 -0.002 0.000 0.243 105 L C 0.515 177.618 176.870 0.388 0.000 1.185 105 L CA -0.236 54.752 54.840 0.246 0.000 0.988 105 L CB -0.554 41.626 42.059 0.201 0.000 1.292 105 L HN 0.441 nan 8.230 nan 0.000 0.519 106 H N -0.446 118.656 119.070 0.052 0.000 2.913 106 H HA -0.098 4.457 4.556 -0.002 0.000 0.365 106 H C 1.231 176.644 175.328 0.143 0.000 1.155 106 H CA 0.112 56.199 56.048 0.065 0.000 1.417 106 H CB 0.789 30.608 29.762 0.095 0.000 1.386 106 H HN 0.229 nan 8.280 nan 0.000 0.614 107 F N 0.926 121.006 119.950 0.217 0.000 2.234 107 F HA -0.148 4.378 4.527 -0.002 0.000 0.299 107 F C 1.613 177.508 175.800 0.159 0.000 1.087 107 F CA 0.854 58.967 58.000 0.189 0.000 1.340 107 F CB -0.013 39.117 39.000 0.216 0.000 1.031 107 F HN 0.499 nan 8.300 nan 0.000 0.500 108 D N -1.401 118.424 120.400 -0.959 0.000 2.328 108 D HA -0.084 4.555 4.640 -0.002 0.000 0.221 108 D C 1.089 177.059 176.300 -0.550 0.000 1.072 108 D CA 0.372 53.858 54.000 -0.857 0.000 0.850 108 D CB -0.902 39.324 40.800 -0.957 0.000 0.922 108 D HN 0.525 nan 8.370 nan 0.000 0.516 109 H N -0.298 118.689 119.070 -0.139 0.000 3.017 109 H HA 0.419 4.974 4.556 -0.001 0.000 0.255 109 H C 0.828 176.155 175.328 -0.002 0.000 0.990 109 H CA 0.600 56.620 56.048 -0.046 0.000 1.205 109 H CB 1.318 31.012 29.762 -0.114 0.000 1.460 109 H HN 0.271 nan 8.280 nan 0.000 0.478 110 A N 0.387 123.280 122.820 0.121 0.000 2.635 110 A HA 0.332 4.651 4.320 -0.002 0.000 0.279 110 A C 2.078 179.754 177.584 0.152 0.000 1.122 110 A CA 0.487 52.612 52.037 0.147 0.000 0.965 110 A CB -0.094 19.014 19.000 0.179 0.000 1.221 110 A HN 0.284 nan 8.150 nan 0.000 0.566 111 G N 0.139 109.008 108.800 0.116 0.000 2.471 111 G HA2 0.105 4.064 3.960 -0.002 0.000 0.219 111 G HA3 0.105 4.064 3.960 -0.002 0.000 0.219 111 G C 1.177 176.152 174.900 0.124 0.000 1.125 111 G CA 1.219 46.401 45.100 0.137 0.000 0.775 111 G HN 0.729 nan 8.290 nan 0.000 0.548 112 G N 0.035 108.914 108.800 0.132 0.000 3.141 112 G HA2 0.033 3.992 3.960 -0.002 0.000 0.218 112 G HA3 0.033 3.992 3.960 -0.002 0.000 0.218 112 G C 1.288 176.351 174.900 0.271 0.000 1.170 112 G CA -0.012 45.189 45.100 0.170 0.000 0.769 112 G HN 0.243 nan 8.290 nan 0.000 0.546 113 N N 1.423 120.270 118.700 0.245 0.000 2.223 113 N HA -0.082 4.657 4.740 -0.002 0.000 0.185 113 N C 2.354 178.017 175.510 0.255 0.000 1.016 113 N CA 1.205 54.436 53.050 0.301 0.000 0.863 113 N CB -0.331 38.282 38.487 0.210 0.000 0.983 113 N HN 0.281 nan 8.380 nan 0.000 0.429 114 G N -0.053 108.828 108.800 0.134 0.000 2.498 114 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.219 114 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.219 114 G C 1.446 176.327 174.900 -0.031 0.000 1.119 114 G CA 0.798 45.933 45.100 0.058 0.000 0.766 114 G HN 0.411 nan 8.290 nan 0.000 0.552 115 A N -0.023 122.715 122.820 -0.137 0.000 2.121 115 A HA 0.335 4.654 4.320 -0.002 0.000 0.218 115 A C 0.394 177.605 177.584 -0.622 0.000 1.154 115 A CA 0.189 51.962 52.037 -0.439 0.000 0.679 115 A CB -0.219 18.377 19.000 -0.674 0.000 0.795 115 A HN 0.233 nan 8.150 nan 0.000 0.458 116 F N 0.308 120.248 119.950 -0.017 0.000 2.311 116 F HA 0.304 4.830 4.527 -0.002 0.000 0.371 116 F C 1.387 177.159 175.800 -0.047 0.000 1.083 116 F CA 0.074 58.056 58.000 -0.029 0.000 1.113 116 F CB 1.139 40.121 39.000 -0.029 0.000 1.349 116 F HN 0.094 nan 8.300 nan 0.000 0.470 117 T N -3.078 111.500 114.554 0.039 0.000 3.040 117 T HA 0.115 4.464 4.350 -0.002 0.000 0.250 117 T C 1.025 175.735 174.700 0.017 0.000 1.058 117 T CA 0.224 62.333 62.100 0.016 0.000 0.988 117 T CB 0.053 68.919 68.868 -0.002 0.000 0.993 117 T HN 0.328 nan 8.240 nan 0.000 0.519 118 N N 0.813 119.533 118.700 0.034 0.000 2.445 118 N HA 0.102 4.841 4.740 -0.002 0.000 0.204 118 N C -0.009 175.515 175.510 0.024 0.000 1.098 118 N CA 0.323 53.386 53.050 0.021 0.000 0.859 118 N CB 0.506 39.001 38.487 0.014 0.000 1.249 118 N HN 0.302 nan 8.380 nan 0.000 0.462 119 T N 4.065 118.653 114.554 0.056 0.000 2.888 119 T HA 0.202 4.551 4.350 -0.002 0.000 0.301 119 T C -2.523 172.195 174.700 0.030 0.000 1.001 119 T CA -0.743 61.375 62.100 0.031 0.000 1.147 119 T CB 1.312 70.218 68.868 0.064 0.000 0.931 119 T HN 0.014 nan 8.240 nan 0.000 0.541 120 P HA 0.242 nan 4.420 nan 0.000 0.271 120 P C -0.542 176.832 177.300 0.123 0.000 1.216 120 P CA -0.137 63.031 63.100 0.113 0.000 0.771 120 P CB 0.295 32.144 31.700 0.248 0.000 0.864 121 I N 4.516 125.114 120.570 0.047 0.000 2.328 121 I HA 0.289 4.457 4.170 -0.002 0.000 0.287 121 I C 0.348 176.510 176.117 0.075 0.000 1.012 121 I CA -0.592 60.733 61.300 0.042 0.000 1.195 121 I CB 0.626 38.627 38.000 0.002 0.000 1.350 121 I HN 0.147 nan 8.210 nan 0.000 0.464 122 I N 7.315 127.891 120.570 0.010 0.000 2.352 122 I HA 0.311 4.480 4.170 -0.002 0.000 0.290 122 I C -0.223 175.870 176.117 -0.040 0.000 1.036 122 I CA -0.160 61.090 61.300 -0.083 0.000 1.336 122 I CB 1.275 39.156 38.000 -0.197 0.000 1.407 122 I HN 0.294 nan 8.210 nan 0.000 0.497 123 V N 6.504 126.393 119.914 -0.041 0.000 3.012 123 V HA 0.320 4.439 4.120 -0.002 0.000 0.307 123 V C -0.659 175.400 176.094 -0.057 0.000 1.166 123 V CA -0.633 61.667 62.300 0.001 0.000 0.974 123 V CB 2.402 34.289 31.823 0.105 0.000 1.040 123 V HN 0.601 nan 8.190 nan 0.000 0.428 124 Q N 3.386 123.172 119.800 -0.024 0.000 2.364 124 Q HA 0.210 4.548 4.340 -0.002 0.000 0.267 124 Q C 1.014 176.993 176.000 -0.034 0.000 0.999 124 Q CA 0.163 55.942 55.803 -0.041 0.000 0.886 124 Q CB 0.899 29.678 28.738 0.068 0.000 1.243 124 Q HN 0.780 nan 8.270 nan 0.000 0.415 125 R N 1.469 121.918 120.500 -0.085 0.000 2.091 125 R HA -0.164 4.175 4.340 -0.002 0.000 0.238 125 R C 1.773 178.077 176.300 0.007 0.000 1.136 125 R CA 2.192 58.256 56.100 -0.060 0.000 0.959 125 R CB -0.092 30.151 30.300 -0.095 0.000 0.856 125 R HN 0.817 nan 8.270 nan 0.000 0.437 126 T N -2.003 112.560 114.554 0.015 0.000 2.962 126 T HA -0.092 4.257 4.350 -0.002 0.000 0.270 126 T C 1.599 176.298 174.700 -0.002 0.000 1.088 126 T CA 1.243 63.368 62.100 0.041 0.000 1.127 126 T CB -0.014 68.930 68.868 0.126 0.000 0.883 126 T HN 0.276 nan 8.240 nan 0.000 0.493 127 E N 0.430 120.637 120.200 0.013 0.000 2.086 127 E HA -0.002 4.346 4.350 -0.002 0.000 0.190 127 E C 1.771 178.271 176.600 -0.165 0.000 0.975 127 E CA 0.536 56.900 56.400 -0.060 0.000 0.813 127 E CB -0.596 29.118 29.700 0.024 0.000 0.768 127 E HN 0.635 nan 8.360 nan 0.000 0.457 128 Y N 1.506 121.679 120.300 -0.210 0.000 2.128 128 Y HA -0.219 4.329 4.550 -0.002 0.000 0.284 128 Y C 1.863 177.599 175.900 -0.272 0.000 1.154 128 Y CA 2.427 60.358 58.100 -0.283 0.000 1.149 128 Y CB -0.043 38.241 38.460 -0.293 0.000 0.976 128 Y HN 0.108 nan 8.280 nan 0.000 0.505 129 E N -0.067 120.114 120.200 -0.031 0.000 2.110 129 E HA -0.225 4.124 4.350 -0.002 0.000 0.193 129 E C 2.350 178.842 176.600 -0.180 0.000 0.988 129 E CA 1.003 57.370 56.400 -0.054 0.000 0.804 129 E CB -0.355 29.368 29.700 0.038 0.000 0.745 129 E HN 0.594 nan 8.360 nan 0.000 0.458 130 A N 1.436 124.081 122.820 -0.292 0.000 1.902 130 A HA -0.088 4.231 4.320 -0.002 0.000 0.217 130 A C 2.380 179.478 177.584 -0.808 0.000 1.181 130 A CA 1.594 53.334 52.037 -0.495 0.000 0.623 130 A CB -0.590 18.164 19.000 -0.410 0.000 0.818 130 A HN 0.290 nan 8.150 nan 0.000 0.443 131 A N -0.474 121.745 122.820 -1.002 0.000 2.067 131 A HA 0.092 4.411 4.320 -0.002 0.000 0.219 131 A C 1.943 179.188 177.584 -0.565 0.000 1.158 131 A CA 1.087 52.418 52.037 -1.176 0.000 0.661 131 A CB -0.538 17.856 19.000 -1.010 0.000 0.801 131 A HN 0.474 nan 8.150 nan 0.000 0.452 132 L N -0.543 120.398 121.223 -0.470 0.000 2.456 132 L HA -0.097 4.241 4.340 -0.002 0.000 0.224 132 L C 2.122 178.952 176.870 -0.067 0.000 1.148 132 L CA 1.330 56.020 54.840 -0.250 0.000 0.825 132 L CB -0.362 41.586 42.059 -0.185 0.000 0.937 132 L HN 0.837 nan 8.230 nan 0.000 0.450 133 H N -3.125 115.875 119.070 -0.116 0.000 3.881 133 H HA 0.204 4.759 4.556 -0.002 0.000 0.256 133 H C 0.582 175.924 175.328 0.023 0.000 1.069 133 H CA -0.567 55.459 56.048 -0.036 0.000 1.145 133 H CB 0.410 30.149 29.762 -0.039 0.000 1.445 133 H HN 0.121 nan 8.280 nan 0.000 0.700 134 R N 2.373 122.624 120.500 -0.415 0.000 2.543 134 R HA 0.041 4.380 4.340 -0.002 0.000 0.277 134 R C 1.209 177.563 176.300 0.090 0.000 1.074 134 R CA 0.596 56.644 56.100 -0.086 0.000 1.076 134 R CB 1.032 31.320 30.300 -0.020 0.000 0.993 134 R HN 0.568 nan 8.270 nan 0.000 0.459 135 E N 2.322 122.527 120.200 0.008 0.000 2.338 135 E HA -0.186 4.163 4.350 -0.002 0.000 0.197 135 E C 0.668 177.323 176.600 0.092 0.000 1.007 135 E CA 0.939 57.340 56.400 0.002 0.000 0.849 135 E CB 0.085 29.685 29.700 -0.167 0.000 0.774 135 E HN 0.617 nan 8.360 nan 0.000 0.506 136 E N 0.854 121.077 120.200 0.038 0.000 2.502 136 E HA -0.099 4.250 4.350 -0.002 0.000 0.194 136 E C -0.523 175.951 176.600 -0.210 0.000 1.062 136 E CA 0.027 56.434 56.400 0.012 0.000 0.867 136 E CB -0.321 29.320 29.700 -0.100 0.000 0.888 136 E HN 0.418 nan 8.360 nan 0.000 0.510 137 Y N 0.988 121.345 120.300 0.095 0.000 2.328 137 Y HA 0.350 4.899 4.550 -0.002 0.000 0.337 137 Y C 0.816 176.777 175.900 0.102 0.000 1.008 137 Y CA -0.773 57.389 58.100 0.104 0.000 1.129 137 Y CB 1.248 39.727 38.460 0.033 0.000 1.185 137 Y HN -0.181 nan 8.280 nan 0.000 0.476 138 M N 3.620 123.384 119.600 0.274 0.000 2.250 138 M HA 0.161 4.640 4.480 -0.002 0.000 0.344 138 M C 1.102 177.518 176.300 0.193 0.000 1.150 138 M CA -0.593 54.842 55.300 0.226 0.000 1.147 138 M CB 1.008 33.767 32.600 0.264 0.000 1.498 138 M HN 0.635 nan 8.290 nan 0.000 0.461 139 K N 1.758 122.242 120.400 0.139 0.000 2.152 139 K HA -0.165 4.154 4.320 -0.002 0.000 0.206 139 K C 1.333 177.998 176.600 0.109 0.000 1.048 139 K CA 1.646 57.994 56.287 0.101 0.000 0.933 139 K CB -0.271 32.276 32.500 0.077 0.000 0.721 139 K HN 0.626 nan 8.250 nan 0.000 0.447 140 E N -0.230 120.048 120.200 0.130 0.000 2.333 140 E HA -0.111 4.238 4.350 -0.002 0.000 0.198 140 E C 1.352 178.046 176.600 0.156 0.000 1.007 140 E CA 0.730 57.209 56.400 0.131 0.000 0.845 140 E CB -0.196 29.589 29.700 0.141 0.000 0.766 140 E HN 0.215 nan 8.360 nan 0.000 0.507 141 C N -0.091 119.318 119.300 0.182 0.000 2.906 141 C HA 0.352 4.811 4.460 -0.002 0.000 0.274 141 C C 0.876 175.963 174.990 0.162 0.000 1.257 141 C CA -0.492 58.648 59.018 0.202 0.000 1.695 141 C CB -0.452 27.452 27.740 0.273 0.000 1.958 141 C HN 0.281 nan 8.230 nan 0.000 0.619 142 I N 0.430 121.068 120.570 0.113 0.000 2.860 142 I HA 0.369 4.538 4.170 -0.002 0.000 0.331 142 I C -0.228 175.935 176.117 0.076 0.000 1.447 142 I CA -0.300 61.016 61.300 0.027 0.000 0.847 142 I CB -0.270 37.634 38.000 -0.160 0.000 1.938 142 I HN 0.040 nan 8.210 nan 0.000 0.564 143 L N 3.907 125.228 121.223 0.162 0.000 2.485 143 L HA 0.258 4.597 4.340 -0.002 0.000 0.275 143 L C -0.833 176.120 176.870 0.138 0.000 1.207 143 L CA -0.794 54.112 54.840 0.109 0.000 0.855 143 L CB 0.327 42.447 42.059 0.102 0.000 1.114 143 L HN 0.214 nan 8.230 nan 0.000 0.485 144 P HA -0.082 nan 4.420 nan 0.000 0.227 144 P C 0.600 177.768 177.300 -0.220 0.000 1.161 144 P CA 1.306 64.288 63.100 -0.197 0.000 0.788 144 P CB 0.197 31.577 31.700 -0.533 0.000 0.822 145 H N -1.400 117.770 119.070 0.166 0.000 2.528 145 H HA 0.287 4.842 4.556 -0.002 0.000 0.282 145 H C 0.843 176.186 175.328 0.025 0.000 1.097 145 H CA -0.579 55.530 56.048 0.102 0.000 1.121 145 H CB -0.078 29.723 29.762 0.065 0.000 1.590 145 H HN 0.015 nan 8.280 nan 0.000 0.553 146 L N 0.685 121.899 121.223 -0.016 0.000 2.476 146 L HA 0.036 4.374 4.340 -0.002 0.000 0.255 146 L C 1.024 177.721 176.870 -0.288 0.000 1.218 146 L CA 0.053 54.750 54.840 -0.239 0.000 0.819 146 L CB 0.504 42.236 42.059 -0.546 0.000 1.119 146 L HN 0.403 nan 8.230 nan 0.000 0.485 147 N N 0.347 118.910 118.700 -0.228 0.000 3.124 147 N HA 0.077 4.816 4.740 -0.002 0.000 0.284 147 N C -1.051 174.383 175.510 -0.126 0.000 1.209 147 N CA -0.443 52.546 53.050 -0.102 0.000 1.149 147 N CB 0.081 38.550 38.487 -0.031 0.000 1.434 147 N HN 0.299 nan 8.380 nan 0.000 0.529 148 Y N 1.399 121.717 120.300 0.029 0.000 2.511 148 Y HA 0.000 4.549 4.550 -0.001 0.000 0.332 148 Y C 0.826 176.694 175.900 -0.054 0.000 1.177 148 Y CA 0.117 58.207 58.100 -0.017 0.000 1.422 148 Y CB 0.653 39.062 38.460 -0.085 0.000 1.271 148 Y HN 0.219 nan 8.280 nan 0.000 0.550 149 K N 5.086 125.545 120.400 0.098 0.000 2.478 149 K HA 0.412 4.731 4.320 -0.002 0.000 0.236 149 K C -1.145 175.396 176.600 -0.098 0.000 1.021 149 K CA -0.186 56.096 56.287 -0.009 0.000 1.010 149 K CB -0.020 32.474 32.500 -0.010 0.000 1.331 149 K HN 0.652 nan 8.250 nan 0.000 0.470 150 I N 6.440 126.932 120.570 -0.130 0.000 2.496 150 I HA 0.171 4.340 4.170 -0.002 0.000 0.285 150 I C 0.488 176.466 176.117 -0.231 0.000 1.080 150 I CA -0.413 60.767 61.300 -0.199 0.000 1.404 150 I CB 0.499 38.339 38.000 -0.266 0.000 1.403 150 I HN 0.539 nan 8.210 nan 0.000 0.539 151 I N 2.619 123.026 120.570 -0.271 0.000 3.002 151 I HA 0.667 4.836 4.170 -0.002 0.000 0.310 151 I C -1.148 174.824 176.117 -0.242 0.000 1.087 151 I CA -0.874 60.231 61.300 -0.325 0.000 1.017 151 I CB 2.252 39.888 38.000 -0.607 0.000 1.226 151 I HN 0.379 nan 8.210 nan 0.000 0.443 152 E N 2.589 122.661 120.200 -0.213 0.000 2.279 152 E HA 0.647 4.996 4.350 -0.002 0.000 0.252 152 E C 0.035 176.475 176.600 -0.265 0.000 0.894 152 E CA 0.018 56.270 56.400 -0.247 0.000 0.785 152 E CB 1.579 31.174 29.700 -0.174 0.000 1.237 152 E HN 1.156 nan 8.360 nan 0.000 0.418 153 G N 3.025 111.549 108.800 -0.461 0.000 2.568 153 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.222 153 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.222 153 G C -0.741 174.124 174.900 -0.059 0.000 1.321 153 G CA -0.745 44.145 45.100 -0.350 0.000 0.893 153 G HN 0.484 nan 8.290 nan 0.000 0.569 154 D N -0.284 120.141 120.400 0.042 0.000 2.368 154 D HA 0.593 5.231 4.640 -0.002 0.000 0.240 154 D C -0.184 176.207 176.300 0.152 0.000 1.169 154 D CA 0.971 55.030 54.000 0.099 0.000 0.906 154 D CB 0.904 41.745 40.800 0.068 0.000 1.187 154 D HN 0.694 nan 8.370 nan 0.000 0.435 155 Y N -0.248 120.037 120.300 -0.026 0.000 2.474 155 Y HA 0.148 4.697 4.550 -0.002 0.000 0.326 155 Y C -1.260 174.614 175.900 -0.043 0.000 1.160 155 Y CA -0.821 57.251 58.100 -0.047 0.000 1.056 155 Y CB 1.350 39.768 38.460 -0.070 0.000 1.330 155 Y HN 0.310 nan 8.280 nan 0.000 0.447 156 E N 4.630 124.525 120.200 -0.510 0.000 2.115 156 E HA 0.426 4.775 4.350 -0.002 0.000 0.282 156 E C -0.634 175.660 176.600 -0.509 0.000 0.987 156 E CA -0.309 55.873 56.400 -0.363 0.000 0.797 156 E CB 1.234 30.782 29.700 -0.253 0.000 1.086 156 E HN 0.680 nan 8.360 nan 0.000 0.397 157 V N 4.422 124.225 119.914 -0.185 0.000 2.302 157 V HA -0.040 4.079 4.120 -0.002 0.000 0.243 157 V C 0.800 176.847 176.094 -0.079 0.000 1.036 157 V CA 1.312 63.536 62.300 -0.126 0.000 1.020 157 V CB 0.075 31.865 31.823 -0.055 0.000 0.657 157 V HN 0.668 nan 8.190 nan 0.000 0.453 158 V N -5.251 114.650 119.914 -0.022 0.000 3.206 158 V HA 0.619 4.738 4.120 -0.002 0.000 0.305 158 V C -3.150 172.940 176.094 -0.007 0.000 1.257 158 V CA -2.804 59.504 62.300 0.014 0.000 1.057 158 V CB 1.426 33.292 31.823 0.072 0.000 1.075 158 V HN 0.050 nan 8.190 nan 0.000 0.443 159 P HA 0.371 nan 4.420 nan 0.000 0.265 159 P C 0.930 178.236 177.300 0.010 0.000 1.193 159 P CA 2.106 65.206 63.100 -0.001 0.000 0.765 159 P CB 0.735 32.435 31.700 0.001 0.000 0.823 160 G N 1.381 110.193 108.800 0.020 0.000 2.195 160 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.246 160 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.246 160 G C -0.119 174.795 174.900 0.023 0.000 0.984 160 G CA -0.071 45.043 45.100 0.024 0.000 0.633 160 G HN 0.530 nan 8.290 nan 0.000 0.525 161 V N 2.304 122.232 119.914 0.023 0.000 2.357 161 V HA 0.559 4.678 4.120 -0.002 0.000 0.281 161 V C -0.455 175.659 176.094 0.034 0.000 1.015 161 V CA -0.873 61.439 62.300 0.020 0.000 0.827 161 V CB 1.537 33.365 31.823 0.009 0.000 1.018 161 V HN 0.315 nan 8.190 nan 0.000 0.432 162 Q N 4.265 124.115 119.800 0.084 0.000 2.309 162 Q HA 0.647 4.986 4.340 -0.002 0.000 0.264 162 Q C -0.928 175.135 176.000 0.104 0.000 1.008 162 Q CA -0.528 55.330 55.803 0.092 0.000 0.853 162 Q CB 3.216 32.038 28.738 0.139 0.000 1.314 162 Q HN 0.612 nan 8.270 nan 0.000 0.448 163 L N 2.927 124.212 121.223 0.104 0.000 2.295 163 L HA 0.511 4.849 4.340 -0.002 0.000 0.285 163 L C -0.333 176.609 176.870 0.119 0.000 1.035 163 L CA -0.586 54.319 54.840 0.107 0.000 0.806 163 L CB 0.898 43.028 42.059 0.118 0.000 1.214 163 L HN 0.317 nan 8.230 nan 0.000 0.426 164 L N 3.694 124.991 121.223 0.122 0.000 2.305 164 L HA 0.365 4.703 4.340 -0.002 0.000 0.284 164 L C -0.598 176.384 176.870 0.187 0.000 1.013 164 L CA -0.593 54.330 54.840 0.138 0.000 0.819 164 L CB 1.467 43.599 42.059 0.122 0.000 1.227 164 L HN 0.478 nan 8.230 nan 0.000 0.417 165 Y N 3.249 123.584 120.300 0.058 0.000 2.496 165 Y HA 0.101 4.649 4.550 -0.003 0.000 0.334 165 Y C 0.540 176.501 175.900 0.103 0.000 1.080 165 Y CA -0.079 58.059 58.100 0.064 0.000 1.355 165 Y CB 0.751 39.241 38.460 0.050 0.000 1.193 165 Y HN 0.620 nan 8.280 nan 0.000 0.523 166 T N 5.711 120.175 114.554 -0.150 0.000 3.732 166 T HA 0.315 4.664 4.350 -0.002 0.000 0.234 166 T C -2.988 171.655 174.700 -0.095 0.000 1.146 166 T CA -1.694 60.376 62.100 -0.051 0.000 1.454 166 T CB 0.438 69.410 68.868 0.172 0.000 0.910 166 T HN 0.367 nan 8.240 nan 0.000 0.640 167 P HA 0.548 nan 4.420 nan 0.000 0.272 167 P C 0.943 178.239 177.300 -0.006 0.000 1.240 167 P CA 0.703 63.688 63.100 -0.192 0.000 0.791 167 P CB 1.157 32.663 31.700 -0.323 0.000 0.978 168 G N 0.612 109.500 108.800 0.147 0.000 3.753 168 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.196 168 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.196 168 G C 1.147 176.145 174.900 0.164 0.000 1.538 168 G CA 0.498 45.672 45.100 0.123 0.000 1.040 168 G HN 0.635 nan 8.290 nan 0.000 0.427 169 H N 2.169 121.222 119.070 -0.028 0.000 2.352 169 H HA 0.252 4.806 4.556 -0.002 0.000 0.299 169 H C 1.523 176.971 175.328 0.200 0.000 1.097 169 H CA 2.887 58.915 56.048 -0.034 0.000 1.311 169 H CB -0.029 29.652 29.762 -0.135 0.000 1.377 169 H HN 0.825 nan 8.280 nan 0.000 0.504 170 S N -2.348 113.388 115.700 0.060 0.000 2.661 170 S HA 0.358 4.827 4.470 -0.002 0.000 0.285 170 S C -2.265 172.322 174.600 -0.023 0.000 1.138 170 S CA -1.225 56.976 58.200 0.002 0.000 0.855 170 S CB 2.291 65.437 63.200 -0.090 0.000 1.136 170 S HN -0.059 nan 8.310 nan 0.000 0.484 171 P HA 0.152 nan 4.420 nan 0.000 0.220 171 P C 0.809 178.112 177.300 0.004 0.000 1.148 171 P CA 1.343 64.220 63.100 -0.372 0.000 0.803 171 P CB -0.098 31.248 31.700 -0.589 0.000 0.782 172 G N -2.128 106.706 108.800 0.056 0.000 4.432 172 G HA2 0.057 4.016 3.960 -0.002 0.000 0.294 172 G HA3 0.057 4.016 3.960 -0.002 0.000 0.294 172 G C -0.660 174.342 174.900 0.170 0.000 1.141 172 G CA -0.115 45.112 45.100 0.211 0.000 0.895 172 G HN 0.212 nan 8.290 nan 0.000 0.548 173 H N 1.388 120.462 119.070 0.006 0.000 2.897 173 H HA 0.346 4.901 4.556 -0.002 0.000 0.347 173 H C 0.487 175.817 175.328 0.004 0.000 1.068 173 H CA 0.665 56.690 56.048 -0.039 0.000 1.426 173 H CB 0.693 30.387 29.762 -0.113 0.000 1.410 173 H HN 0.438 nan 8.280 nan 0.000 0.597 174 Q N 2.869 122.358 119.800 -0.518 0.000 2.359 174 Q HA 0.535 4.874 4.340 -0.002 0.000 0.274 174 Q C -1.271 174.573 176.000 -0.261 0.000 1.074 174 Q CA -1.181 54.518 55.803 -0.174 0.000 0.810 174 Q CB 2.222 30.964 28.738 0.006 0.000 1.342 174 Q HN 0.524 nan 8.270 nan 0.000 0.427 175 S N 1.413 117.117 115.700 0.006 0.000 2.747 175 S HA 0.708 5.177 4.470 -0.002 0.000 0.300 175 S C -0.684 173.933 174.600 0.028 0.000 1.121 175 S CA -0.666 57.565 58.200 0.051 0.000 0.995 175 S CB 0.744 64.028 63.200 0.141 0.000 1.113 175 S HN 0.490 nan 8.310 nan 0.000 0.547 176 L N 1.371 122.588 121.223 -0.010 0.000 2.365 176 L HA 0.587 4.926 4.340 -0.002 0.000 0.273 176 L C -1.038 175.855 176.870 0.037 0.000 1.000 176 L CA -0.230 54.601 54.840 -0.014 0.000 0.819 176 L CB 1.026 43.014 42.059 -0.119 0.000 1.284 176 L HN 0.603 nan 8.230 nan 0.000 0.418 177 F N 4.516 124.433 119.950 -0.054 0.000 2.445 177 F HA 0.682 5.209 4.527 -0.001 0.000 0.348 177 F C -0.932 174.842 175.800 -0.044 0.000 1.125 177 F CA -0.553 57.421 58.000 -0.044 0.000 0.983 177 F CB 0.768 39.757 39.000 -0.018 0.000 1.198 177 F HN 0.165 nan 8.300 nan 0.000 0.436 178 I N 4.314 124.634 120.570 -0.416 0.000 2.530 178 I HA 0.310 4.479 4.170 -0.002 0.000 0.297 178 I C -0.695 175.242 176.117 -0.301 0.000 1.011 178 I CA -0.815 60.343 61.300 -0.237 0.000 1.107 178 I CB 1.823 39.705 38.000 -0.197 0.000 1.285 178 I HN 0.505 nan 8.210 nan 0.000 0.436 179 E N 3.691 123.812 120.200 -0.131 0.000 2.113 179 E HA 0.404 4.753 4.350 -0.002 0.000 0.273 179 E C -0.482 176.083 176.600 -0.059 0.000 0.924 179 E CA -0.378 55.968 56.400 -0.090 0.000 0.764 179 E CB 1.005 30.703 29.700 -0.002 0.000 1.104 179 E HN 0.693 nan 8.360 nan 0.000 0.406 180 T N 0.437 114.956 114.554 -0.059 0.000 2.925 180 T HA 0.298 4.647 4.350 -0.002 0.000 0.285 180 T C 0.989 175.683 174.700 -0.011 0.000 1.021 180 T CA -0.669 61.413 62.100 -0.031 0.000 1.042 180 T CB 1.591 70.447 68.868 -0.020 0.000 1.037 180 T HN 0.565 nan 8.240 nan 0.000 0.481 181 E N 0.379 120.579 120.200 0.001 0.000 2.110 181 E HA -0.200 4.149 4.350 -0.002 0.000 0.193 181 E C 1.741 178.353 176.600 0.019 0.000 0.988 181 E CA 1.163 57.570 56.400 0.011 0.000 0.804 181 E CB 0.079 29.788 29.700 0.016 0.000 0.745 181 E HN 0.618 nan 8.360 nan 0.000 0.458 182 Q N -0.647 119.174 119.800 0.034 0.000 2.269 182 Q HA 0.058 4.397 4.340 -0.002 0.000 0.201 182 Q C 1.544 177.541 176.000 -0.005 0.000 0.946 182 Q CA 0.838 56.654 55.803 0.021 0.000 0.877 182 Q CB 0.844 29.602 28.738 0.033 0.000 0.963 182 Q HN 0.128 nan 8.270 nan 0.000 0.472 183 S N -1.377 114.320 115.700 -0.006 0.000 2.649 183 S HA 0.385 4.854 4.470 -0.002 0.000 0.246 183 S C 0.841 175.427 174.600 -0.023 0.000 1.057 183 S CA 0.238 58.429 58.200 -0.016 0.000 1.051 183 S CB 1.415 64.610 63.200 -0.009 0.000 1.018 183 S HN 0.532 nan 8.310 nan 0.000 0.569 184 G N 2.172 110.956 108.800 -0.026 0.000 2.509 184 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.259 184 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.259 184 G C -0.219 174.630 174.900 -0.085 0.000 1.169 184 G CA -0.189 44.892 45.100 -0.033 0.000 0.953 184 G HN 0.500 nan 8.290 nan 0.000 0.563 185 S N -0.217 115.422 115.700 -0.102 0.000 2.528 185 S HA 0.537 5.006 4.470 -0.002 0.000 0.277 185 S C 0.087 174.488 174.600 -0.332 0.000 1.297 185 S CA -0.097 57.937 58.200 -0.277 0.000 1.052 185 S CB 1.519 64.656 63.200 -0.104 0.000 0.917 185 S HN 1.132 nan 8.310 nan 0.000 0.492 186 V N 4.370 123.976 119.914 -0.513 0.000 2.638 186 V HA 0.430 4.549 4.120 -0.002 0.000 0.306 186 V C -0.781 175.056 176.094 -0.429 0.000 1.052 186 V CA -0.806 61.317 62.300 -0.296 0.000 0.885 186 V CB 1.735 33.485 31.823 -0.121 0.000 0.999 186 V HN 0.693 nan 8.190 nan 0.000 0.424 187 L N 6.520 127.594 121.223 -0.248 0.000 2.280 187 L HA 0.598 4.937 4.340 -0.002 0.000 0.287 187 L C -0.717 176.054 176.870 -0.166 0.000 1.023 187 L CA 0.062 54.800 54.840 -0.170 0.000 0.819 187 L CB 1.078 43.088 42.059 -0.081 0.000 1.212 187 L HN 0.567 nan 8.230 nan 0.000 0.420 188 L N 5.567 126.674 121.223 -0.193 0.000 2.270 188 L HA 0.295 4.634 4.340 -0.002 0.000 0.286 188 L C 1.446 178.226 176.870 -0.149 0.000 1.059 188 L CA -0.180 54.501 54.840 -0.264 0.000 0.839 188 L CB 1.042 42.764 42.059 -0.561 0.000 1.221 188 L HN 0.816 nan 8.230 nan 0.000 0.431 189 T N 0.210 114.689 114.554 -0.125 0.000 2.915 189 T HA -0.073 4.276 4.350 -0.002 0.000 0.269 189 T C 1.366 176.151 174.700 0.143 0.000 1.071 189 T CA 0.196 62.306 62.100 0.017 0.000 1.132 189 T CB 0.082 68.981 68.868 0.053 0.000 0.878 189 T HN 0.376 nan 8.240 nan 0.000 0.479 190 I N 1.224 121.858 120.570 0.105 0.000 4.909 190 I HA -0.303 3.866 4.170 -0.002 0.000 0.038 190 I C 0.502 176.740 176.117 0.202 0.000 0.635 190 I CA 1.547 62.980 61.300 0.222 0.000 0.200 190 I CB -1.787 36.376 38.000 0.273 0.000 0.319 190 I HN 0.271 nan 8.210 nan 0.000 0.150 191 D N 1.383 121.887 120.400 0.173 0.000 2.319 191 D HA 0.390 5.029 4.640 -0.002 0.000 0.230 191 D C 1.565 177.573 176.300 -0.487 0.000 1.094 191 D CA 0.859 54.757 54.000 -0.169 0.000 0.856 191 D CB 0.046 40.625 40.800 -0.369 0.000 0.915 191 D HN 0.581 nan 8.370 nan 0.000 0.517 192 A N -0.424 122.156 122.820 -0.400 0.000 2.172 192 A HA 0.068 4.387 4.320 -0.002 0.000 0.216 192 A C 0.824 178.488 177.584 0.134 0.000 1.154 192 A CA 0.551 52.531 52.037 -0.096 0.000 0.701 192 A CB 0.309 19.355 19.000 0.078 0.000 0.789 192 A HN 0.060 nan 8.150 nan 0.000 0.465 193 S N -2.157 113.521 115.700 -0.037 0.000 2.652 193 S HA 0.405 4.874 4.470 -0.002 0.000 0.273 193 S C -0.291 174.165 174.600 -0.241 0.000 1.172 193 S CA -0.639 57.346 58.200 -0.359 0.000 1.009 193 S CB 0.598 63.864 63.200 0.109 0.000 1.094 193 S HN 0.238 nan 8.310 nan 0.000 0.471 194 Y N 2.295 122.154 120.300 -0.734 0.000 2.224 194 Y HA -0.016 4.534 4.550 -0.001 0.000 0.289 194 Y C 1.986 177.859 175.900 -0.046 0.000 1.146 194 Y CA 1.203 59.186 58.100 -0.195 0.000 1.182 194 Y CB -0.397 38.002 38.460 -0.102 0.000 0.983 194 Y HN 0.699 nan 8.280 nan 0.000 0.524 195 T N -3.874 110.638 114.554 -0.069 0.000 2.901 195 T HA 0.303 4.652 4.350 -0.002 0.000 0.293 195 T C 0.923 175.217 174.700 -0.678 0.000 1.084 195 T CA -0.872 61.133 62.100 -0.158 0.000 1.008 195 T CB 2.758 71.585 68.868 -0.068 0.000 1.170 195 T HN -0.012 nan 8.240 nan 0.000 0.509 196 K N 0.554 120.427 120.400 -0.878 0.000 2.074 196 K HA -0.222 4.097 4.320 -0.002 0.000 0.209 196 K C 2.002 178.279 176.600 -0.539 0.000 1.048 196 K CA 2.322 57.882 56.287 -1.212 0.000 0.926 196 K CB -0.212 32.012 32.500 -0.460 0.000 0.713 196 K HN 0.852 nan 8.250 nan 0.000 0.444 197 E N -0.283 119.744 120.200 -0.288 0.000 2.208 197 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 197 E C 1.282 177.806 176.600 -0.127 0.000 0.988 197 E CA 1.374 57.686 56.400 -0.147 0.000 0.828 197 E CB -0.288 29.365 29.700 -0.078 0.000 0.763 197 E HN 0.445 nan 8.360 nan 0.000 0.478 198 N N -0.212 118.381 118.700 -0.178 0.000 2.223 198 N HA -0.114 4.625 4.740 -0.002 0.000 0.185 198 N C 1.406 176.887 175.510 -0.048 0.000 1.016 198 N CA 1.308 54.284 53.050 -0.124 0.000 0.863 198 N CB -0.186 38.059 38.487 -0.402 0.000 0.983 198 N HN 0.168 nan 8.380 nan 0.000 0.429 199 F N 1.638 121.434 119.950 -0.257 0.000 2.104 199 F HA 0.063 4.589 4.527 -0.001 0.000 0.288 199 F C 2.289 178.052 175.800 -0.061 0.000 1.107 199 F CA 1.001 58.936 58.000 -0.108 0.000 1.208 199 F CB 0.020 38.984 39.000 -0.059 0.000 1.033 199 F HN -0.084 nan 8.300 nan 0.000 0.478 200 E N -0.169 120.073 120.200 0.070 0.000 2.051 200 E HA -0.214 4.135 4.350 -0.002 0.000 0.192 200 E C 1.164 177.723 176.600 -0.069 0.000 0.991 200 E CA 1.556 57.965 56.400 0.015 0.000 0.799 200 E CB -0.166 29.576 29.700 0.070 0.000 0.748 200 E HN 0.451 nan 8.360 nan 0.000 0.449 201 D N -0.133 120.231 120.400 -0.061 0.000 2.349 201 D HA 0.015 4.653 4.640 -0.002 0.000 0.214 201 D C -0.354 175.914 176.300 -0.053 0.000 1.063 201 D CA 0.173 54.141 54.000 -0.052 0.000 0.847 201 D CB 0.325 41.102 40.800 -0.037 0.000 0.933 201 D HN 0.150 nan 8.370 nan 0.000 0.513 202 E N -0.207 119.953 120.200 -0.066 0.000 2.476 202 E HA -0.162 4.187 4.350 -0.002 0.000 0.251 202 E C -0.420 176.182 176.600 0.004 0.000 1.130 202 E CA -0.071 56.306 56.400 -0.039 0.000 0.736 202 E CB -1.548 28.114 29.700 -0.064 0.000 1.298 202 E HN 0.079 nan 8.360 nan 0.000 0.400 203 V N 1.207 121.130 119.914 0.014 0.000 2.479 203 V HA 0.100 4.219 4.120 -0.002 0.000 0.281 203 V C -1.602 174.563 176.094 0.119 0.000 1.031 203 V CA -0.864 61.459 62.300 0.037 0.000 1.038 203 V CB 0.432 32.266 31.823 0.018 0.000 0.981 203 V HN 0.047 nan 8.190 nan 0.000 0.478 204 P HA 0.303 nan 4.420 nan 0.000 0.269 204 P C -0.785 176.620 177.300 0.176 0.000 1.209 204 P CA 0.139 63.288 63.100 0.082 0.000 0.776 204 P CB 0.404 32.097 31.700 -0.012 0.000 0.876 205 F N -0.565 119.336 119.950 -0.081 0.000 2.726 205 F HA 0.824 5.350 4.527 -0.001 0.000 0.324 205 F C -0.777 174.964 175.800 -0.097 0.000 1.140 205 F CA -1.993 55.943 58.000 -0.107 0.000 0.964 205 F CB 0.469 39.334 39.000 -0.226 0.000 1.399 205 F HN 0.281 nan 8.300 nan 0.000 0.491 206 A N 0.621 123.414 122.820 -0.045 0.000 2.540 206 A HA 0.561 4.880 4.320 -0.002 0.000 0.239 206 A C 0.265 177.742 177.584 -0.179 0.000 1.061 206 A CA 0.805 52.823 52.037 -0.032 0.000 0.758 206 A CB -1.008 18.129 19.000 0.228 0.000 0.991 206 A HN 1.904 nan 8.150 nan 0.000 0.502 207 G N 0.104 108.808 108.800 -0.159 0.000 2.519 207 G HA2 0.426 4.384 3.960 -0.002 0.000 0.292 207 G HA3 0.426 4.384 3.960 -0.002 0.000 0.292 207 G C -0.026 174.833 174.900 -0.068 0.000 1.507 207 G CA 0.000 45.001 45.100 -0.165 0.000 0.806 207 G HN 1.259 nan 8.290 nan 0.000 0.523 208 F N 0.689 120.549 119.950 -0.150 0.000 2.134 208 F HA 0.181 4.707 4.527 -0.002 0.000 0.299 208 F C 0.454 176.211 175.800 -0.071 0.000 1.097 208 F CA 1.710 59.664 58.000 -0.075 0.000 1.264 208 F CB 0.568 39.553 39.000 -0.026 0.000 1.001 208 F HN 0.335 nan 8.300 nan 0.000 0.479 209 D N -0.047 119.961 120.400 -0.654 0.000 2.364 209 D HA 0.254 4.893 4.640 -0.002 0.000 0.251 209 D C -2.281 173.804 176.300 -0.357 0.000 1.282 209 D CA -2.203 51.377 54.000 -0.700 0.000 0.927 209 D CB 1.310 41.465 40.800 -1.075 0.000 1.267 209 D HN -0.092 nan 8.370 nan 0.000 0.531 210 P HA -0.139 nan 4.420 nan 0.000 0.217 210 P C 1.176 178.367 177.300 -0.182 0.000 1.148 210 P CA 0.855 63.809 63.100 -0.245 0.000 0.828 210 P CB 0.451 32.022 31.700 -0.214 0.000 0.783 211 E N -0.479 119.622 120.200 -0.166 0.000 2.072 211 E HA -0.180 4.169 4.350 -0.002 0.000 0.191 211 E C 1.826 178.365 176.600 -0.102 0.000 0.985 211 E CA 0.880 57.209 56.400 -0.119 0.000 0.801 211 E CB -0.519 29.116 29.700 -0.108 0.000 0.750 211 E HN 0.046 nan 8.360 nan 0.000 0.452 212 L N 1.023 122.173 121.223 -0.121 0.000 2.093 212 L HA -0.052 4.287 4.340 -0.002 0.000 0.208 212 L C 2.289 179.122 176.870 -0.062 0.000 1.085 212 L CA 1.978 56.771 54.840 -0.079 0.000 0.755 212 L CB -0.663 41.352 42.059 -0.074 0.000 0.904 212 L HN 0.178 nan 8.230 nan 0.000 0.435 213 A N -0.822 121.945 122.820 -0.087 0.000 1.933 213 A HA -0.192 4.127 4.320 -0.002 0.000 0.218 213 A C 2.200 179.771 177.584 -0.020 0.000 1.175 213 A CA 1.806 53.809 52.037 -0.057 0.000 0.628 213 A CB -0.895 18.010 19.000 -0.158 0.000 0.814 213 A HN 0.455 nan 8.150 nan 0.000 0.444 214 L N 0.860 122.054 121.223 -0.049 0.000 2.093 214 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 214 L C 2.681 179.532 176.870 -0.032 0.000 1.085 214 L CA 2.755 57.574 54.840 -0.034 0.000 0.755 214 L CB -0.731 41.297 42.059 -0.052 0.000 0.904 214 L HN 0.488 nan 8.230 nan 0.000 0.435 215 S N -2.202 113.478 115.700 -0.033 0.000 2.402 215 S HA -0.138 4.330 4.470 -0.002 0.000 0.229 215 S C 1.984 176.580 174.600 -0.006 0.000 1.021 215 S CA 1.248 59.435 58.200 -0.022 0.000 0.974 215 S CB -0.777 62.411 63.200 -0.019 0.000 0.800 215 S HN 0.477 nan 8.310 nan 0.000 0.484 216 S N 1.745 117.445 115.700 0.001 0.000 2.402 216 S HA 0.177 4.646 4.470 -0.002 0.000 0.229 216 S C 1.703 176.343 174.600 0.067 0.000 1.021 216 S CA 1.053 59.270 58.200 0.028 0.000 0.974 216 S CB -0.466 62.746 63.200 0.021 0.000 0.800 216 S HN 0.516 nan 8.310 nan 0.000 0.484 217 I N 1.322 121.922 120.570 0.050 0.000 2.226 217 I HA -0.174 3.994 4.170 -0.002 0.000 0.245 217 I C 2.300 178.370 176.117 -0.078 0.000 1.100 217 I CA 0.963 62.268 61.300 0.008 0.000 1.374 217 I CB -0.161 37.794 38.000 -0.074 0.000 1.057 217 I HN 0.090 nan 8.210 nan 0.000 0.413 218 K N 0.508 120.870 120.400 -0.064 0.000 2.103 218 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 218 K C 2.099 178.693 176.600 -0.011 0.000 1.048 218 K CA 1.249 57.501 56.287 -0.059 0.000 0.930 218 K CB -0.520 31.954 32.500 -0.043 0.000 0.716 218 K HN 0.322 nan 8.250 nan 0.000 0.444 219 R N 0.832 121.344 120.500 0.020 0.000 2.066 219 R HA -0.007 4.332 4.340 -0.002 0.000 0.232 219 R C 2.400 178.748 176.300 0.080 0.000 1.131 219 R CA 0.874 56.999 56.100 0.043 0.000 0.955 219 R CB -0.208 30.122 30.300 0.049 0.000 0.851 219 R HN 0.088 nan 8.270 nan 0.000 0.432 220 L N 0.738 122.045 121.223 0.140 0.000 2.083 220 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 220 L C 2.430 179.465 176.870 0.275 0.000 1.083 220 L CA 1.480 56.468 54.840 0.246 0.000 0.752 220 L CB -0.318 42.008 42.059 0.445 0.000 0.899 220 L HN 0.204 nan 8.230 nan 0.000 0.433 221 K N -0.442 120.056 120.400 0.163 0.000 2.148 221 K HA -0.141 4.178 4.320 -0.002 0.000 0.204 221 K C 2.015 178.671 176.600 0.092 0.000 1.050 221 K CA 0.801 57.161 56.287 0.121 0.000 0.942 221 K CB 0.040 32.503 32.500 -0.062 0.000 0.724 221 K HN 0.248 nan 8.250 nan 0.000 0.446 222 E N 0.571 120.806 120.200 0.057 0.000 2.077 222 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 222 E C 2.154 178.778 176.600 0.040 0.000 0.989 222 E CA 0.916 57.338 56.400 0.037 0.000 0.800 222 E CB -0.281 29.430 29.700 0.018 0.000 0.746 222 E HN 0.054 nan 8.360 nan 0.000 0.452 223 V N 1.176 121.119 119.914 0.048 0.000 2.343 223 V HA -0.211 3.908 4.120 -0.002 0.000 0.247 223 V C 2.593 178.732 176.094 0.076 0.000 1.051 223 V CA 1.301 63.609 62.300 0.013 0.000 1.036 223 V CB -0.557 31.262 31.823 -0.006 0.000 0.654 223 V HN 0.058 nan 8.190 nan 0.000 0.451 224 V N -0.350 119.653 119.914 0.147 0.000 2.343 224 V HA -0.282 3.837 4.120 -0.002 0.000 0.247 224 V C 2.452 178.615 176.094 0.115 0.000 1.051 224 V CA 2.001 64.400 62.300 0.166 0.000 1.036 224 V CB -0.694 31.272 31.823 0.239 0.000 0.654 224 V HN 0.537 nan 8.190 nan 0.000 0.451 225 K N -0.099 120.354 120.400 0.090 0.000 2.057 225 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 225 K C 2.251 178.880 176.600 0.047 0.000 1.049 225 K CA 1.484 57.808 56.287 0.060 0.000 0.931 225 K CB -0.174 32.352 32.500 0.043 0.000 0.714 225 K HN 0.436 nan 8.250 nan 0.000 0.440 226 K N 0.245 120.668 120.400 0.038 0.000 2.116 226 K HA -0.063 4.256 4.320 -0.002 0.000 0.203 226 K C 1.723 178.348 176.600 0.041 0.000 1.052 226 K CA 0.909 57.209 56.287 0.022 0.000 0.952 226 K CB 0.244 32.738 32.500 -0.010 0.000 0.729 226 K HN 0.077 nan 8.250 nan 0.000 0.446 227 E N 0.345 120.591 120.200 0.077 0.000 2.447 227 E HA 0.051 4.400 4.350 -0.002 0.000 0.204 227 E C -0.374 176.312 176.600 0.143 0.000 0.977 227 E CA 0.099 56.584 56.400 0.143 0.000 0.950 227 E CB 0.561 30.431 29.700 0.284 0.000 0.975 227 E HN 0.106 nan 8.360 nan 0.000 0.496 228 K N 1.766 122.233 120.400 0.112 0.000 3.451 228 K HA -0.143 4.176 4.320 -0.002 0.000 0.273 228 K C -2.365 174.268 176.600 0.055 0.000 0.944 228 K CA 0.280 56.611 56.287 0.073 0.000 0.734 228 K CB -1.230 31.299 32.500 0.048 0.000 1.437 228 K HN 0.234 nan 8.250 nan 0.000 0.454 229 P HA 0.201 nan 4.420 nan 0.000 0.278 229 P C 0.429 177.674 177.300 -0.093 0.000 1.266 229 P CA -0.618 62.468 63.100 -0.022 0.000 0.807 229 P CB 0.505 32.182 31.700 -0.040 0.000 1.094 230 I N -1.478 119.013 120.570 -0.132 0.000 2.519 230 I HA 0.465 4.634 4.170 -0.002 0.000 0.287 230 I C -0.080 175.816 176.117 -0.369 0.000 1.047 230 I CA -0.586 60.570 61.300 -0.240 0.000 1.381 230 I CB 0.146 38.027 38.000 -0.197 0.000 1.417 230 I HN 0.104 nan 8.210 nan 0.000 0.540 231 I N 5.111 125.289 120.570 -0.653 0.000 2.498 231 I HA 0.461 4.630 4.170 -0.002 0.000 0.290 231 I C -1.063 174.314 176.117 -1.234 0.000 1.032 231 I CA -0.332 60.507 61.300 -0.768 0.000 1.073 231 I CB 1.857 39.410 38.000 -0.744 0.000 1.251 231 I HN 0.457 nan 8.210 nan 0.000 0.426 232 F N 4.806 124.305 119.950 -0.751 0.000 2.529 232 F HA 0.571 5.097 4.527 -0.002 0.000 0.320 232 F C -0.329 175.035 175.800 -0.727 0.000 1.118 232 F CA -0.552 57.066 58.000 -0.637 0.000 0.915 232 F CB 1.579 40.485 39.000 -0.157 0.000 1.161 232 F HN 0.145 nan 8.300 nan 0.000 0.445 233 F N 0.207 120.228 119.950 0.118 0.000 2.411 233 F HA 0.526 5.051 4.527 -0.002 0.000 0.324 233 F C 1.449 177.323 175.800 0.124 0.000 1.086 233 F CA -0.645 57.390 58.000 0.059 0.000 1.028 233 F CB 0.691 39.711 39.000 0.034 0.000 1.284 233 F HN 0.572 nan 8.300 nan 0.000 0.501 234 G N -1.166 107.811 108.800 0.294 0.000 2.408 234 G HA2 -0.073 3.885 3.960 -0.002 0.000 0.215 234 G HA3 -0.073 3.885 3.960 -0.002 0.000 0.215 234 G C 0.324 175.204 174.900 -0.034 0.000 1.156 234 G CA 0.569 45.748 45.100 0.131 0.000 0.793 234 G HN 0.569 nan 8.290 nan 0.000 0.535 235 H N -0.116 119.147 119.070 0.322 0.000 2.696 235 H HA 0.197 4.752 4.556 -0.002 0.000 0.221 235 H C -1.598 173.848 175.328 0.196 0.000 1.399 235 H CA -0.695 55.465 56.048 0.187 0.000 1.408 235 H CB 0.765 30.439 29.762 -0.146 0.000 1.853 235 H HN 0.187 nan 8.280 nan 0.000 0.546 236 D N 2.016 122.650 120.400 0.391 0.000 2.453 236 D HA 0.185 4.824 4.640 -0.002 0.000 0.238 236 D C 1.079 177.551 176.300 0.286 0.000 1.088 236 D CA -0.461 53.723 54.000 0.306 0.000 0.854 236 D CB 0.884 41.895 40.800 0.351 0.000 1.076 236 D HN 0.320 nan 8.370 nan 0.000 0.533 237 I N 2.678 123.368 120.570 0.201 0.000 2.394 237 I HA -0.190 3.979 4.170 -0.002 0.000 0.251 237 I C 1.947 178.158 176.117 0.157 0.000 1.136 237 I CA 0.750 62.147 61.300 0.162 0.000 1.425 237 I CB 0.403 38.471 38.000 0.113 0.000 1.079 237 I HN 0.399 nan 8.210 nan 0.000 0.425 238 E N 0.085 120.373 120.200 0.146 0.000 2.046 238 E HA -0.283 4.066 4.350 -0.002 0.000 0.190 238 E C 1.975 178.667 176.600 0.154 0.000 0.982 238 E CA 1.066 57.540 56.400 0.124 0.000 0.800 238 E CB -0.385 29.373 29.700 0.096 0.000 0.756 238 E HN 0.561 nan 8.360 nan 0.000 0.449 239 Q N 0.865 120.787 119.800 0.204 0.000 2.224 239 Q HA -0.162 4.177 4.340 -0.002 0.000 0.203 239 Q C 2.074 178.230 176.000 0.261 0.000 0.970 239 Q CA 1.121 57.059 55.803 0.226 0.000 0.865 239 Q CB 0.058 28.978 28.738 0.303 0.000 0.922 239 Q HN 0.267 nan 8.270 nan 0.000 0.445 240 E N 0.521 120.916 120.200 0.325 0.000 2.209 240 E HA -0.225 4.124 4.350 -0.002 0.000 0.196 240 E C 1.407 178.162 176.600 0.259 0.000 0.993 240 E CA 1.024 57.665 56.400 0.401 0.000 0.819 240 E CB 0.128 30.065 29.700 0.395 0.000 0.745 240 E HN 0.328 nan 8.360 nan 0.000 0.477 241 K N 0.062 120.570 120.400 0.180 0.000 2.152 241 K HA -0.127 4.192 4.320 -0.002 0.000 0.206 241 K C 2.086 178.749 176.600 0.105 0.000 1.048 241 K CA 1.628 57.988 56.287 0.122 0.000 0.933 241 K CB -0.056 32.500 32.500 0.093 0.000 0.721 241 K HN 0.146 nan 8.250 nan 0.000 0.447 242 S N -0.797 114.968 115.700 0.110 0.000 2.559 242 S HA 0.127 4.596 4.470 -0.002 0.000 0.226 242 S C 0.615 175.250 174.600 0.057 0.000 1.000 242 S CA -0.734 57.508 58.200 0.070 0.000 0.948 242 S CB -0.148 63.083 63.200 0.051 0.000 0.870 242 S HN 0.134 nan 8.310 nan 0.000 0.497 243 C N 3.780 123.132 119.300 0.087 0.000 2.634 243 C HA 0.301 4.760 4.460 -0.002 0.000 0.418 243 C C 1.095 176.029 174.990 -0.093 0.000 1.373 243 C CA -0.400 58.595 59.018 -0.039 0.000 1.756 243 C CB -0.969 26.747 27.740 -0.040 0.000 2.589 243 C HN 0.527 nan 8.230 nan 0.000 0.602 244 R N 2.108 122.472 120.500 -0.226 0.000 2.442 244 R HA 0.444 4.783 4.340 -0.002 0.000 0.291 244 R C -0.031 176.181 176.300 -0.147 0.000 1.069 244 R CA -0.053 55.945 56.100 -0.171 0.000 1.022 244 R CB 0.398 30.575 30.300 -0.205 0.000 0.976 244 R HN 0.720 nan 8.270 nan 0.000 0.443 245 V N 0.671 120.618 119.914 0.055 0.000 3.001 245 V HA 0.469 4.588 4.120 -0.002 0.000 0.314 245 V C -0.169 176.093 176.094 0.279 0.000 1.099 245 V CA -1.370 61.076 62.300 0.243 0.000 0.989 245 V CB 1.475 33.511 31.823 0.355 0.000 1.040 245 V HN 0.655 nan 8.190 nan 0.000 0.434 246 F N 5.161 125.274 119.950 0.271 0.000 2.568 246 F HA 0.228 4.754 4.527 -0.002 0.000 0.394 246 F C -0.872 175.014 175.800 0.142 0.000 1.032 246 F CA -0.449 57.689 58.000 0.230 0.000 1.242 246 F CB 0.809 39.868 39.000 0.098 0.000 0.966 246 F HN 0.605 nan 8.300 nan 0.000 0.560 247 P HA 0.001 nan 4.420 nan 0.000 0.255 247 P C -0.448 176.776 177.300 -0.127 0.000 1.248 247 P CA 0.364 62.904 63.100 -0.933 0.000 0.807 247 P CB 0.115 31.395 31.700 -0.700 0.000 1.150 248 E N 0.623 120.814 120.200 -0.014 0.000 2.408 248 E HA 0.212 4.561 4.350 -0.002 0.000 0.259 248 E C -0.383 176.300 176.600 0.139 0.000 1.110 248 E CA 0.030 56.423 56.400 -0.012 0.000 0.929 248 E CB 0.226 29.875 29.700 -0.085 0.000 0.971 248 E HN 0.260 nan 8.360 nan 0.000 0.438 249 Y N -1.201 119.047 120.300 -0.086 0.000 2.655 249 Y HA 0.626 5.175 4.550 -0.002 0.000 0.336 249 Y C -0.643 175.159 175.900 -0.163 0.000 1.154 249 Y CA -1.305 56.679 58.100 -0.192 0.000 1.055 249 Y CB 0.690 38.803 38.460 -0.578 0.000 1.295 249 Y HN 0.452 nan 8.280 nan 0.000 0.465 250 I N 0.000 120.587 120.570 0.029 0.000 2.984 250 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 250 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 250 I CB 0.000 37.954 38.000 -0.077 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494