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 2xg2_1_E DATA FIRST_RESID 1 DATA SEQUENCE MKGILGVKVG MTRIFRDDRA VPVTVILAGP CPVVQRRTPE KDGYTAVQLG DATA SEQUENCE FLPQNPKRVN RPLKGHFAKA GVEPVRILRE IRDFNPEGDT VTVEIFKPGE DATA SEQUENCE RVDVTGTSKG RGFAGVMKRW NFAGGPDSHG AHKIHRHPGS IGNRKTPGRV DATA SEQUENCE YKGKKMAGHY GAERVTVMNL EVVDVIPEEN LLLVKGAVPG PNGGLVIVRE DATA SEQUENCE TKKAA 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 0.000 176.233 176.300 -0.112 0.000 1.140 1 M CA 0.000 55.348 55.300 0.080 0.000 0.988 1 M CB 0.000 32.670 32.600 0.117 0.000 1.302 2 K N -0.042 120.207 120.400 -0.252 0.000 2.591 2 K HA 0.453 4.773 4.320 -0.000 0.000 0.280 2 K C 0.481 176.590 176.600 -0.818 0.000 0.964 2 K CA 0.653 56.344 56.287 -0.993 0.000 1.014 2 K CB 0.167 32.392 32.500 -0.459 0.000 0.877 2 K HN 0.380 nan 8.250 nan 0.000 0.502 3 G N 1.637 109.764 108.800 -1.121 0.000 2.596 3 G HA2 0.436 4.396 3.960 -0.000 0.000 0.296 3 G HA3 0.436 4.396 3.960 -0.000 0.000 0.296 3 G C -1.819 172.972 174.900 -0.181 0.000 1.513 3 G CA -0.913 43.987 45.100 -0.333 0.000 0.851 3 G HN 0.742 nan 8.290 nan 0.000 0.548 4 I N 0.841 121.456 120.570 0.074 0.000 2.934 4 I HA 0.696 4.866 4.170 -0.000 0.000 0.306 4 I C -0.872 175.343 176.117 0.163 0.000 1.110 4 I CA -1.585 59.790 61.300 0.126 0.000 1.019 4 I CB 2.066 40.155 38.000 0.149 0.000 1.227 4 I HN 0.474 nan 8.210 nan 0.000 0.434 5 L N 4.974 126.335 121.223 0.231 0.000 2.375 5 L HA 0.760 5.100 4.340 -0.000 0.000 0.271 5 L C 0.463 177.590 176.870 0.430 0.000 1.107 5 L CA -0.275 54.718 54.840 0.256 0.000 0.806 5 L CB 0.947 43.213 42.059 0.344 0.000 1.146 5 L HN 0.830 nan 8.230 nan 0.000 0.447 6 G N 0.780 109.633 108.800 0.088 0.000 2.731 6 G HA2 0.623 4.583 3.960 -0.000 0.000 0.309 6 G HA3 0.623 4.583 3.960 -0.000 0.000 0.309 6 G C -1.512 173.242 174.900 -0.243 0.000 1.273 6 G CA -0.088 45.106 45.100 0.156 0.000 0.798 6 G HN 0.653 nan 8.290 nan 0.000 0.509 7 V N -1.983 117.890 119.914 -0.069 0.000 3.048 7 V HA 0.786 4.906 4.120 -0.000 0.000 0.303 7 V C -0.768 175.302 176.094 -0.039 0.000 1.214 7 V CA -1.089 61.144 62.300 -0.112 0.000 0.984 7 V CB 1.865 33.623 31.823 -0.109 0.000 1.054 7 V HN 0.898 nan 8.190 nan 0.000 0.430 8 K N 2.214 122.581 120.400 -0.054 0.000 2.322 8 K HA 0.500 4.820 4.320 -0.000 0.000 0.283 8 K C 0.641 177.226 176.600 -0.024 0.000 1.042 8 K CA 0.384 56.647 56.287 -0.039 0.000 0.958 8 K CB 1.684 34.155 32.500 -0.049 0.000 0.984 8 K HN 1.186 nan 8.250 nan 0.000 0.473 9 V N 0.870 120.776 119.914 -0.013 0.000 3.570 9 V HA 0.464 4.584 4.120 -0.000 0.000 0.257 9 V C 0.479 176.566 176.094 -0.012 0.000 1.272 9 V CA 1.021 63.318 62.300 -0.005 0.000 1.079 9 V CB -0.029 31.799 31.823 0.008 0.000 0.829 9 V HN 0.963 nan 8.190 nan 0.000 0.454 10 G N 0.724 109.513 108.800 -0.019 0.000 2.369 10 G HA2 0.384 4.344 3.960 -0.000 0.000 0.293 10 G HA3 0.384 4.344 3.960 -0.000 0.000 0.293 10 G C -1.150 173.734 174.900 -0.028 0.000 1.301 10 G CA -0.429 44.657 45.100 -0.023 0.000 0.913 10 G HN 1.183 nan 8.290 nan 0.000 0.540 11 M N -1.218 118.364 119.600 -0.031 0.000 2.484 11 M HA 0.883 5.363 4.480 -0.000 0.000 0.289 11 M C -0.934 175.341 176.300 -0.042 0.000 1.206 11 M CA -0.718 54.559 55.300 -0.038 0.000 0.892 11 M CB 2.290 34.864 32.600 -0.043 0.000 1.712 11 M HN 0.719 nan 8.290 nan 0.000 0.462 12 T N 0.579 115.101 114.554 -0.053 0.000 2.843 12 T HA 0.639 4.989 4.350 -0.000 0.000 0.302 12 T C -1.270 173.371 174.700 -0.098 0.000 1.232 12 T CA -1.083 60.978 62.100 -0.065 0.000 1.009 12 T CB 2.174 71.009 68.868 -0.055 0.000 1.254 12 T HN 0.892 nan 8.240 nan 0.000 0.504 13 R N 0.588 121.005 120.500 -0.139 0.000 2.668 13 R HA 0.860 5.200 4.340 -0.000 0.000 0.279 13 R C -0.811 175.299 176.300 -0.317 0.000 0.976 13 R CA -0.815 55.154 56.100 -0.219 0.000 0.978 13 R CB 0.614 30.763 30.300 -0.252 0.000 1.133 13 R HN 0.569 nan 8.270 nan 0.000 0.484 14 I N -2.399 117.953 120.570 -0.364 0.000 3.322 14 I HA 0.623 4.792 4.170 -0.000 0.000 0.313 14 I C -1.199 174.604 176.117 -0.524 0.000 1.129 14 I CA -1.613 59.464 61.300 -0.372 0.000 0.963 14 I CB 1.155 39.078 38.000 -0.128 0.000 1.273 14 I HN 0.485 nan 8.210 nan 0.000 0.473 15 F N 1.031 120.980 119.950 -0.001 0.000 2.482 15 F HA 0.775 5.302 4.527 -0.000 0.000 0.331 15 F C 0.108 175.908 175.800 -0.000 0.000 1.115 15 F CA -0.396 57.603 58.000 -0.001 0.000 0.955 15 F CB 1.775 40.775 39.000 -0.000 0.000 1.136 15 F HN 0.233 nan 8.300 nan 0.000 0.452 16 R N 2.566 123.176 120.500 0.184 0.000 2.510 16 R HA 0.346 4.686 4.340 -0.000 0.000 0.294 16 R C -1.389 174.969 176.300 0.097 0.000 1.056 16 R CA -0.756 55.407 56.100 0.104 0.000 0.918 16 R CB 1.838 32.170 30.300 0.055 0.000 1.187 16 R HN 0.849 nan 8.270 nan 0.000 0.437 17 D N 1.108 121.553 120.400 0.075 0.000 4.808 17 D HA -0.224 4.416 4.640 -0.000 0.000 0.304 17 D C -0.755 175.585 176.300 0.068 0.000 2.360 17 D CA 0.625 54.657 54.000 0.054 0.000 1.222 17 D CB 0.001 40.828 40.800 0.046 0.000 1.085 17 D HN 0.600 nan 8.370 nan 0.000 1.266 18 D N 1.085 121.512 120.400 0.044 0.000 2.885 18 D HA 0.134 4.774 4.640 -0.000 0.000 0.234 18 D C 0.090 176.440 176.300 0.083 0.000 1.129 18 D CA 0.319 54.341 54.000 0.037 0.000 0.991 18 D CB -0.547 40.260 40.800 0.011 0.000 1.137 18 D HN 0.359 nan 8.370 nan 0.000 0.459 19 R N 0.227 120.819 120.500 0.152 0.000 2.604 19 R HA 0.559 4.899 4.340 -0.000 0.000 0.270 19 R C -1.616 174.833 176.300 0.249 0.000 1.052 19 R CA -0.738 55.461 56.100 0.165 0.000 0.902 19 R CB 1.686 32.037 30.300 0.086 0.000 1.233 19 R HN 0.047 nan 8.270 nan 0.000 0.455 20 A N 2.848 125.768 122.820 0.166 0.000 2.310 20 A HA 0.630 4.949 4.320 -0.000 0.000 0.299 20 A C -0.938 176.580 177.584 -0.110 0.000 1.147 20 A CA -0.488 51.507 52.037 -0.070 0.000 0.818 20 A CB 1.429 20.392 19.000 -0.062 0.000 1.096 20 A HN 0.371 nan 8.150 nan 0.000 0.495 21 V N 4.744 124.535 119.914 -0.205 0.000 2.525 21 V HA 0.428 4.548 4.120 -0.000 0.000 0.299 21 V C -2.448 173.556 176.094 -0.150 0.000 1.034 21 V CA -1.392 60.830 62.300 -0.130 0.000 0.863 21 V CB 2.304 34.074 31.823 -0.088 0.000 0.999 21 V HN 0.861 nan 8.190 nan 0.000 0.423 22 P HA 0.327 nan 4.420 nan 0.000 0.287 22 P C -0.777 176.475 177.300 -0.080 0.000 1.294 22 P CA -0.025 63.017 63.100 -0.096 0.000 0.776 22 P CB 1.673 33.330 31.700 -0.072 0.000 0.889 23 V N 0.767 120.632 119.914 -0.080 0.000 2.914 23 V HA 0.737 4.857 4.120 -0.000 0.000 0.314 23 V C -0.565 175.494 176.094 -0.057 0.000 1.084 23 V CA -0.700 61.560 62.300 -0.066 0.000 0.963 23 V CB 2.002 33.786 31.823 -0.064 0.000 1.025 23 V HN 0.463 nan 8.190 nan 0.000 0.432 24 T N 2.804 117.326 114.554 -0.053 0.000 2.779 24 T HA 0.591 4.941 4.350 -0.000 0.000 0.280 24 T C -0.704 173.971 174.700 -0.042 0.000 0.987 24 T CA -0.265 61.806 62.100 -0.048 0.000 0.966 24 T CB 0.983 69.820 68.868 -0.051 0.000 0.933 24 T HN 0.836 nan 8.240 nan 0.000 0.442 25 V N 7.837 127.732 119.914 -0.032 0.000 2.368 25 V HA 0.403 4.523 4.120 -0.000 0.000 0.266 25 V C 0.146 176.233 176.094 -0.011 0.000 1.045 25 V CA -0.442 61.846 62.300 -0.020 0.000 0.899 25 V CB 0.449 32.265 31.823 -0.013 0.000 1.006 25 V HN 0.750 nan 8.190 nan 0.000 0.470 26 I N 6.191 126.757 120.570 -0.006 0.000 2.354 26 I HA 0.290 4.460 4.170 -0.000 0.000 0.286 26 I C -0.295 175.852 176.117 0.050 0.000 1.007 26 I CA -0.777 60.530 61.300 0.011 0.000 1.167 26 I CB 1.563 39.559 38.000 -0.006 0.000 1.320 26 I HN 0.400 nan 8.210 nan 0.000 0.458 27 L N 7.374 128.643 121.223 0.077 0.000 2.454 27 L HA 0.382 4.722 4.340 -0.000 0.000 0.284 27 L C 0.664 177.663 176.870 0.215 0.000 1.139 27 L CA 0.130 55.041 54.840 0.117 0.000 0.911 27 L CB 0.260 42.390 42.059 0.119 0.000 1.262 27 L HN 0.694 nan 8.230 nan 0.000 0.453 28 A N 4.929 127.853 122.820 0.175 0.000 3.126 28 A HA 0.593 4.913 4.320 -0.000 0.000 0.268 28 A C 1.034 178.654 177.584 0.061 0.000 1.605 28 A CA -0.015 52.162 52.037 0.233 0.000 1.305 28 A CB -1.171 17.945 19.000 0.192 0.000 1.160 28 A HN 0.845 nan 8.150 nan 0.000 0.609 29 G N 1.523 110.259 108.800 -0.108 0.000 2.902 29 G HA2 0.262 4.222 3.960 -0.000 0.000 0.240 29 G HA3 0.262 4.222 3.960 -0.000 0.000 0.240 29 G C -2.577 172.134 174.900 -0.315 0.000 1.244 29 G CA -0.591 44.319 45.100 -0.317 0.000 0.862 29 G HN 0.415 nan 8.290 nan 0.000 0.603 30 P HA 0.179 nan 4.420 nan 0.000 0.266 30 P C -0.407 176.779 177.300 -0.191 0.000 1.215 30 P CA -0.065 62.940 63.100 -0.158 0.000 0.763 30 P CB 0.476 32.107 31.700 -0.115 0.000 0.806 31 C N 7.744 126.978 119.300 -0.108 0.000 2.203 31 C HA 0.268 4.728 4.460 -0.000 0.000 0.325 31 C C -1.845 173.115 174.990 -0.051 0.000 1.156 31 C CA -1.755 57.222 59.018 -0.069 0.000 1.597 31 C CB 0.077 27.830 27.740 0.021 0.000 2.148 31 C HN 0.486 nan 8.230 nan 0.000 0.472 32 P HA 0.022 nan 4.420 nan 0.000 0.268 32 P C 0.189 177.395 177.300 -0.157 0.000 1.282 32 P CA 0.674 63.717 63.100 -0.096 0.000 0.880 32 P CB 0.722 32.374 31.700 -0.079 0.000 0.971 33 V N 5.171 124.960 119.914 -0.207 0.000 2.475 33 V HA -0.059 4.061 4.120 -0.000 0.000 0.292 33 V C 0.977 176.675 176.094 -0.660 0.000 1.003 33 V CA 0.657 62.766 62.300 -0.319 0.000 1.120 33 V CB 0.668 32.319 31.823 -0.287 0.000 0.937 33 V HN 0.374 nan 8.190 nan 0.000 0.476 34 V N 5.795 125.423 119.914 -0.477 0.000 3.660 34 V HA 0.399 4.519 4.120 -0.000 0.000 0.276 34 V C 0.448 176.341 176.094 -0.336 0.000 1.317 34 V CA 1.261 63.272 62.300 -0.482 0.000 1.097 34 V CB -0.367 31.356 31.823 -0.166 0.000 0.863 34 V HN 1.074 nan 8.190 nan 0.000 0.438 35 Q N 0.170 119.810 119.800 -0.265 0.000 2.721 35 Q HA 0.439 4.779 4.340 -0.000 0.000 0.282 35 Q C -1.471 174.509 176.000 -0.035 0.000 0.932 35 Q CA -0.725 55.061 55.803 -0.027 0.000 0.816 35 Q CB 1.843 30.608 28.738 0.045 0.000 1.506 35 Q HN 0.397 nan 8.270 nan 0.000 0.399 36 R N 1.085 121.601 120.500 0.026 0.000 2.740 36 R HA 0.567 4.907 4.340 -0.000 0.000 0.282 36 R C -0.755 175.497 176.300 -0.078 0.000 0.969 36 R CA -0.927 55.154 56.100 -0.031 0.000 0.918 36 R CB 1.463 31.762 30.300 -0.002 0.000 1.175 36 R HN 0.339 nan 8.270 nan 0.000 0.464 37 R N 1.642 122.038 120.500 -0.174 0.000 3.301 37 R HA 0.128 4.468 4.340 -0.000 0.000 0.286 37 R C -0.503 175.607 176.300 -0.317 0.000 1.386 37 R CA -0.309 55.584 56.100 -0.344 0.000 1.607 37 R CB 0.530 30.394 30.300 -0.726 0.000 1.305 37 R HN 0.770 nan 8.270 nan 0.000 0.637 38 T N -0.868 113.583 114.554 -0.171 0.000 2.928 38 T HA 0.091 4.441 4.350 -0.000 0.000 0.305 38 T C -1.179 173.451 174.700 -0.117 0.000 1.035 38 T CA -1.034 60.996 62.100 -0.117 0.000 1.145 38 T CB 1.074 69.906 68.868 -0.061 0.000 0.963 38 T HN 0.166 nan 8.240 nan 0.000 0.545 39 P HA -0.010 nan 4.420 nan 0.000 0.236 39 P C 0.564 177.859 177.300 -0.008 0.000 1.172 39 P CA 0.620 63.700 63.100 -0.034 0.000 0.759 39 P CB 0.264 31.959 31.700 -0.008 0.000 0.843 40 E N 1.078 121.267 120.200 -0.018 0.000 2.075 40 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 40 E C 1.676 178.278 176.600 0.004 0.000 0.969 40 E CA 1.267 57.664 56.400 -0.004 0.000 0.815 40 E CB -0.220 29.475 29.700 -0.008 0.000 0.776 40 E HN 0.342 nan 8.360 nan 0.000 0.457 41 K N -0.776 119.622 120.400 -0.003 0.000 2.374 41 K HA 0.234 4.554 4.320 -0.000 0.000 0.202 41 K C 0.410 177.022 176.600 0.020 0.000 1.040 41 K CA 0.381 56.675 56.287 0.011 0.000 1.085 41 K CB 0.741 33.248 32.500 0.012 0.000 0.873 41 K HN -0.120 nan 8.250 nan 0.000 0.539 42 D N -0.149 120.254 120.400 0.005 0.000 2.434 42 D HA 0.133 4.773 4.640 -0.000 0.000 0.288 42 D C 0.966 177.358 176.300 0.154 0.000 1.083 42 D CA 1.020 55.046 54.000 0.042 0.000 0.903 42 D CB 1.021 41.719 40.800 -0.170 0.000 1.476 42 D HN 0.287 nan 8.370 nan 0.000 0.502 43 G N 1.278 110.123 108.800 0.074 0.000 2.175 43 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.244 43 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.244 43 G C 0.600 175.633 174.900 0.222 0.000 0.982 43 G CA 0.839 46.023 45.100 0.140 0.000 0.641 43 G HN 0.440 nan 8.290 nan 0.000 0.527 44 Y N -1.866 118.445 120.300 0.018 0.000 2.590 44 Y HA 0.468 5.018 4.550 -0.000 0.000 0.263 44 Y C 0.715 176.629 175.900 0.023 0.000 1.069 44 Y CA 0.153 58.265 58.100 0.020 0.000 1.242 44 Y CB -0.392 38.081 38.460 0.021 0.000 1.357 44 Y HN 0.725 nan 8.280 nan 0.000 0.556 45 T N 1.317 115.738 114.554 -0.222 0.000 0.915 45 T HA 0.268 4.618 4.350 -0.000 0.000 0.734 45 T C -0.300 174.340 174.700 -0.099 0.000 0.985 45 T CA 0.762 62.778 62.100 -0.140 0.000 3.878 45 T CB -1.681 67.177 68.868 -0.016 0.000 2.195 45 T HN 1.595 nan 8.240 nan 0.000 0.387 46 A N 2.015 124.736 122.820 -0.165 0.000 2.549 46 A HA 0.844 5.163 4.320 -0.000 0.000 0.291 46 A C -1.135 176.417 177.584 -0.054 0.000 1.034 46 A CA -0.244 51.780 52.037 -0.022 0.000 0.655 46 A CB 1.574 20.647 19.000 0.121 0.000 1.299 46 A HN 1.859 nan 8.150 nan 0.000 0.427 47 V N 0.618 120.550 119.914 0.029 0.000 2.656 47 V HA 0.733 4.853 4.120 -0.000 0.000 0.307 47 V C -0.386 175.734 176.094 0.044 0.000 1.051 47 V CA -0.306 61.987 62.300 -0.012 0.000 0.893 47 V CB 1.622 33.392 31.823 -0.089 0.000 0.999 47 V HN 1.079 nan 8.190 nan 0.000 0.426 48 Q N 6.459 126.260 119.800 0.001 0.000 2.430 48 Q HA 0.584 4.924 4.340 -0.000 0.000 0.245 48 Q C -1.385 174.605 176.000 -0.017 0.000 1.021 48 Q CA -0.635 55.179 55.803 0.018 0.000 0.867 48 Q CB 1.023 29.771 28.738 0.017 0.000 1.210 48 Q HN 0.820 nan 8.270 nan 0.000 0.487 49 L N 1.618 122.859 121.223 0.030 0.000 2.313 49 L HA 0.841 5.181 4.340 -0.000 0.000 0.283 49 L C 0.450 177.353 176.870 0.054 0.000 1.013 49 L CA -1.180 53.671 54.840 0.018 0.000 0.816 49 L CB 1.274 43.370 42.059 0.062 0.000 1.236 49 L HN 0.517 nan 8.230 nan 0.000 0.419 50 G N 0.698 109.515 108.800 0.028 0.000 2.621 50 G HA2 0.367 4.327 3.960 -0.000 0.000 0.271 50 G HA3 0.367 4.327 3.960 -0.000 0.000 0.271 50 G C -0.627 174.358 174.900 0.141 0.000 1.236 50 G CA -0.100 45.045 45.100 0.074 0.000 0.958 50 G HN 0.708 nan 8.290 nan 0.000 0.512 51 F N -0.847 119.102 119.950 -0.000 0.000 1.921 51 F HA 0.443 4.970 4.527 -0.000 0.000 0.221 51 F C 0.380 176.183 175.800 0.004 0.000 1.250 51 F CA -0.521 57.481 58.000 0.004 0.000 1.296 51 F CB -0.332 38.672 39.000 0.007 0.000 1.897 51 F HN 0.338 nan 8.300 nan 0.000 0.209 52 L N 4.323 125.903 121.223 0.596 0.000 2.562 52 L HA 0.287 4.627 4.340 -0.000 0.000 0.271 52 L C -2.245 174.684 176.870 0.099 0.000 1.167 52 L CA -1.684 53.352 54.840 0.327 0.000 0.917 52 L CB 0.055 42.316 42.059 0.337 0.000 1.187 52 L HN 0.071 nan 8.230 nan 0.000 0.482 53 P HA -0.116 nan 4.420 nan 0.000 0.317 53 P C -0.961 176.352 177.300 0.022 0.000 1.427 53 P CA -0.062 63.037 63.100 -0.001 0.000 0.820 53 P CB -0.067 31.616 31.700 -0.028 0.000 1.894 54 Q N -0.456 119.352 119.800 0.014 0.000 3.060 54 Q HA -0.248 4.092 4.340 -0.000 0.000 0.114 54 Q C -1.305 174.709 176.000 0.024 0.000 1.595 54 Q CA 0.834 56.648 55.803 0.017 0.000 0.389 54 Q CB -1.835 26.913 28.738 0.018 0.000 0.684 54 Q HN 0.285 nan 8.270 nan 0.000 0.355 55 N N 3.921 122.634 118.700 0.021 0.000 2.762 55 N HA 0.293 5.033 4.740 -0.000 0.000 0.252 55 N C -2.796 172.725 175.510 0.018 0.000 1.269 55 N CA -1.458 51.605 53.050 0.022 0.000 0.799 55 N CB 1.570 40.072 38.487 0.025 0.000 1.173 55 N HN 0.424 nan 8.380 nan 0.000 0.516 56 P HA -0.067 nan 4.420 nan 0.000 0.238 56 P C -0.020 177.288 177.300 0.014 0.000 1.434 56 P CA 0.201 63.310 63.100 0.014 0.000 1.292 56 P CB -0.087 31.621 31.700 0.013 0.000 1.804 57 K N 1.570 121.978 120.400 0.014 0.000 3.196 57 K HA -0.251 4.069 4.320 -0.000 0.000 0.261 57 K C 0.403 177.011 176.600 0.014 0.000 0.872 57 K CA 0.796 57.091 56.287 0.014 0.000 0.645 57 K CB -1.053 31.455 32.500 0.012 0.000 1.433 57 K HN 0.323 nan 8.250 nan 0.000 0.471 58 R N -0.540 119.968 120.500 0.015 0.000 2.388 58 R HA 0.148 4.488 4.340 -0.000 0.000 0.247 58 R C 0.282 176.591 176.300 0.015 0.000 0.931 58 R CA 0.206 56.315 56.100 0.014 0.000 1.082 58 R CB 0.750 31.058 30.300 0.014 0.000 1.135 58 R HN 0.183 nan 8.270 nan 0.000 0.525 59 V N 1.591 121.515 119.914 0.016 0.000 2.644 59 V HA 0.136 4.256 4.120 -0.000 0.000 0.295 59 V C -0.193 175.911 176.094 0.016 0.000 1.053 59 V CA -0.403 61.907 62.300 0.018 0.000 0.987 59 V CB 1.281 33.117 31.823 0.021 0.000 1.006 59 V HN 0.389 nan 8.190 nan 0.000 0.472 60 N N 5.048 123.757 118.700 0.015 0.000 2.137 60 N HA 0.218 4.958 4.740 -0.000 0.000 0.170 60 N C 0.900 176.419 175.510 0.014 0.000 1.308 60 N CA 0.035 53.093 53.050 0.013 0.000 1.065 60 N CB -0.155 38.339 38.487 0.011 0.000 1.282 60 N HN 0.621 nan 8.380 nan 0.000 0.393 61 R N 0.358 120.866 120.500 0.012 0.000 2.391 61 R HA 0.350 4.690 4.340 -0.000 0.000 0.249 61 R C -1.558 174.750 176.300 0.014 0.000 0.957 61 R CA -0.546 55.561 56.100 0.012 0.000 1.093 61 R CB -0.367 29.938 30.300 0.008 0.000 1.156 61 R HN 0.416 nan 8.270 nan 0.000 0.526 62 P HA 0.150 nan 4.420 nan 0.000 0.272 62 P C 1.103 178.422 177.300 0.031 0.000 1.408 62 P CA -0.292 62.821 63.100 0.022 0.000 0.996 62 P CB 0.343 32.056 31.700 0.022 0.000 1.481 63 L N 0.817 122.058 121.223 0.031 0.000 2.040 63 L HA -0.251 4.089 4.340 -0.000 0.000 0.228 63 L C 0.891 177.797 176.870 0.060 0.000 1.092 63 L CA 1.731 56.595 54.840 0.041 0.000 0.805 63 L CB -1.214 40.867 42.059 0.037 0.000 0.905 63 L HN 0.122 nan 8.230 nan 0.000 0.443 64 K N -0.186 120.254 120.400 0.067 0.000 3.777 64 K HA -0.235 4.085 4.320 -0.000 0.000 0.276 64 K C 0.945 177.636 176.600 0.151 0.000 0.877 64 K CA 0.159 56.514 56.287 0.114 0.000 0.724 64 K CB -1.763 30.803 32.500 0.111 0.000 1.589 64 K HN 0.629 nan 8.250 nan 0.000 0.444 65 G N -0.161 108.718 108.800 0.131 0.000 2.744 65 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.211 65 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.211 65 G C 0.818 175.811 174.900 0.155 0.000 1.143 65 G CA 0.415 45.586 45.100 0.119 0.000 0.788 65 G HN 0.689 nan 8.290 nan 0.000 0.534 66 H N -0.844 118.271 119.070 0.076 0.000 2.545 66 H HA -0.044 4.512 4.556 -0.000 0.000 0.294 66 H C -0.646 174.747 175.328 0.109 0.000 1.077 66 H CA 0.427 56.517 56.048 0.069 0.000 1.197 66 H CB -0.400 29.406 29.762 0.073 0.000 1.347 66 H HN 0.225 nan 8.280 nan 0.000 0.594 67 F N -2.075 117.855 119.950 -0.034 0.000 2.596 67 F HA 0.476 5.003 4.527 -0.000 0.000 0.311 67 F C 0.895 176.671 175.800 -0.040 0.000 1.116 67 F CA -0.477 57.477 58.000 -0.077 0.000 0.957 67 F CB 0.466 39.442 39.000 -0.040 0.000 1.250 67 F HN -0.054 nan 8.300 nan 0.000 0.444 68 A N 4.442 127.329 122.820 0.111 0.000 1.859 68 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 68 A C 1.688 179.397 177.584 0.207 0.000 1.209 68 A CA 1.989 54.098 52.037 0.120 0.000 0.639 68 A CB -0.667 18.353 19.000 0.034 0.000 0.835 68 A HN 0.751 nan 8.150 nan 0.000 0.450 69 K N 0.498 121.095 120.400 0.329 0.000 2.720 69 K HA 0.111 4.431 4.320 -0.000 0.000 0.206 69 K C 0.692 177.344 176.600 0.087 0.000 1.000 69 K CA 0.216 56.589 56.287 0.144 0.000 1.067 69 K CB -0.565 31.970 32.500 0.058 0.000 0.861 69 K HN 0.453 nan 8.250 nan 0.000 0.492 70 A N 1.411 124.307 122.820 0.126 0.000 2.711 70 A HA 0.073 4.393 4.320 -0.000 0.000 0.242 70 A C 1.144 178.760 177.584 0.054 0.000 1.607 70 A CA -0.056 52.035 52.037 0.089 0.000 1.370 70 A CB -0.664 18.404 19.000 0.113 0.000 0.934 70 A HN 0.346 nan 8.150 nan 0.000 0.628 71 G N -0.098 108.723 108.800 0.036 0.000 3.263 71 G HA2 0.364 4.323 3.960 -0.000 0.000 0.246 71 G HA3 0.364 4.323 3.960 -0.000 0.000 0.246 71 G C 0.351 175.263 174.900 0.020 0.000 0.982 71 G CA 0.223 45.336 45.100 0.023 0.000 1.897 71 G HN 1.011 nan 8.290 nan 0.000 0.624 72 V N -0.570 119.361 119.914 0.028 0.000 4.438 72 V HA -0.201 3.919 4.120 -0.000 0.000 0.425 72 V C 0.403 176.513 176.094 0.026 0.000 0.682 72 V CA 0.405 62.721 62.300 0.027 0.000 1.725 72 V CB -1.492 30.345 31.823 0.023 0.000 2.088 72 V HN 0.856 nan 8.190 nan 0.000 0.484 73 E N 5.704 125.921 120.200 0.029 0.000 2.975 73 E HA 0.025 4.375 4.350 -0.000 0.000 0.269 73 E C -1.908 174.714 176.600 0.037 0.000 0.905 73 E CA -0.288 56.130 56.400 0.030 0.000 0.967 73 E CB 0.059 29.778 29.700 0.032 0.000 0.925 73 E HN 0.518 nan 8.360 nan 0.000 0.507 74 P HA -0.130 nan 4.420 nan 0.000 0.265 74 P C 0.737 178.086 177.300 0.080 0.000 1.187 74 P CA -0.010 63.135 63.100 0.075 0.000 0.766 74 P CB 0.630 32.401 31.700 0.118 0.000 0.820 75 V N 3.551 123.514 119.914 0.081 0.000 2.231 75 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 75 V C 1.796 177.926 176.094 0.059 0.000 1.058 75 V CA 1.890 64.228 62.300 0.062 0.000 1.022 75 V CB -0.845 31.014 31.823 0.059 0.000 0.640 75 V HN 0.530 nan 8.190 nan 0.000 0.445 76 R N 0.179 120.730 120.500 0.085 0.000 3.457 76 R HA 0.084 4.424 4.340 -0.000 0.000 0.218 76 R C 0.499 176.829 176.300 0.050 0.000 1.833 76 R CA -0.039 56.081 56.100 0.033 0.000 1.554 76 R CB -1.461 28.814 30.300 -0.041 0.000 1.143 76 R HN 0.361 nan 8.270 nan 0.000 0.557 77 I N -1.698 118.905 120.570 0.056 0.000 4.517 77 I HA -0.408 3.762 4.170 -0.000 0.000 0.093 77 I C 0.034 176.193 176.117 0.070 0.000 0.826 77 I CA 1.232 62.562 61.300 0.051 0.000 0.778 77 I CB -1.539 36.477 38.000 0.028 0.000 0.814 77 I HN 0.059 nan 8.210 nan 0.000 0.457 78 L N -0.060 121.195 121.223 0.054 0.000 2.401 78 L HA 0.862 5.202 4.340 -0.000 0.000 0.266 78 L C -0.442 176.459 176.870 0.052 0.000 0.991 78 L CA -0.711 54.166 54.840 0.061 0.000 0.818 78 L CB 1.683 43.768 42.059 0.044 0.000 1.321 78 L HN 0.463 nan 8.230 nan 0.000 0.413 79 R N 0.052 120.590 120.500 0.063 0.000 2.795 79 R HA 0.633 4.973 4.340 -0.000 0.000 0.275 79 R C -0.672 175.677 176.300 0.081 0.000 0.981 79 R CA -0.733 55.402 56.100 0.060 0.000 0.917 79 R CB 1.776 32.102 30.300 0.043 0.000 1.202 79 R HN 0.744 nan 8.270 nan 0.000 0.469 80 E N 1.590 121.846 120.200 0.092 0.000 2.376 80 E HA 0.222 4.572 4.350 -0.000 0.000 0.254 80 E C 0.332 177.013 176.600 0.135 0.000 1.213 80 E CA -0.260 56.215 56.400 0.125 0.000 0.945 80 E CB 0.673 30.473 29.700 0.167 0.000 1.057 80 E HN 0.331 nan 8.360 nan 0.000 0.479 81 I N 0.729 121.408 120.570 0.181 0.000 4.310 81 I HA 0.136 4.306 4.170 -0.000 0.000 0.328 81 I C 0.637 176.878 176.117 0.206 0.000 1.406 81 I CA 0.023 61.435 61.300 0.187 0.000 1.174 81 I CB -0.305 37.851 38.000 0.259 0.000 1.279 81 I HN 0.524 nan 8.210 nan 0.000 0.471 82 R N 1.660 122.284 120.500 0.206 0.000 4.014 82 R HA -0.214 4.126 4.340 -0.000 0.000 0.367 82 R C -0.251 176.165 176.300 0.193 0.000 0.241 82 R CA 1.450 57.672 56.100 0.202 0.000 1.193 82 R CB -1.204 29.190 30.300 0.157 0.000 1.065 82 R HN 0.136 nan 8.270 nan 0.000 0.531 83 D N 1.467 121.967 120.400 0.166 0.000 2.895 83 D HA 0.081 4.720 4.640 -0.000 0.000 0.235 83 D C 0.104 176.527 176.300 0.205 0.000 1.205 83 D CA 0.827 54.913 54.000 0.143 0.000 1.047 83 D CB -1.305 39.562 40.800 0.112 0.000 1.192 83 D HN 0.227 nan 8.370 nan 0.000 0.437 84 F N 0.565 120.526 119.950 0.018 0.000 2.671 84 F HA 0.278 4.805 4.527 -0.000 0.000 0.332 84 F C -1.219 174.577 175.800 -0.007 0.000 1.189 84 F CA -1.064 56.940 58.000 0.006 0.000 0.988 84 F CB 1.125 40.132 39.000 0.012 0.000 1.258 84 F HN -0.302 nan 8.300 nan 0.000 0.471 85 N N 8.323 126.773 118.700 -0.417 0.000 2.546 85 N HA 0.371 5.111 4.740 -0.000 0.000 0.238 85 N C -2.833 172.331 175.510 -0.578 0.000 0.984 85 N CA -1.500 51.266 53.050 -0.474 0.000 0.935 85 N CB 1.477 39.835 38.487 -0.216 0.000 1.122 85 N HN 0.475 nan 8.380 nan 0.000 0.510 86 P HA 0.189 nan 4.420 nan 0.000 0.276 86 P C -0.641 176.516 177.300 -0.238 0.000 1.244 86 P CA -0.327 62.463 63.100 -0.518 0.000 0.801 86 P CB 0.838 32.219 31.700 -0.531 0.000 1.006 87 E N 0.138 120.261 120.200 -0.128 0.000 2.529 87 E HA 0.106 4.456 4.350 -0.000 0.000 0.259 87 E C 1.611 178.181 176.600 -0.051 0.000 0.966 87 E CA 0.218 56.576 56.400 -0.071 0.000 0.937 87 E CB -0.852 28.824 29.700 -0.040 0.000 0.923 87 E HN 0.601 nan 8.360 nan 0.000 0.468 88 G N 2.799 111.587 108.800 -0.019 0.000 3.134 88 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.227 88 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.227 88 G C 0.462 175.414 174.900 0.086 0.000 1.076 88 G CA 1.554 46.684 45.100 0.049 0.000 0.725 88 G HN 0.719 nan 8.290 nan 0.000 0.675 89 D N -1.386 119.036 120.400 0.036 0.000 2.506 89 D HA 0.454 5.093 4.640 -0.000 0.000 0.272 89 D C 0.902 177.198 176.300 -0.007 0.000 1.214 89 D CA -0.346 53.675 54.000 0.035 0.000 1.067 89 D CB 0.491 41.305 40.800 0.023 0.000 1.117 89 D HN 0.017 nan 8.370 nan 0.000 0.578 90 T N -0.079 114.469 114.554 -0.010 0.000 2.848 90 T HA 0.198 4.548 4.350 -0.000 0.000 0.340 90 T C -0.258 174.439 174.700 -0.006 0.000 1.091 90 T CA -0.116 61.971 62.100 -0.022 0.000 1.123 90 T CB 0.301 69.155 68.868 -0.023 0.000 1.042 90 T HN 0.099 nan 8.240 nan 0.000 0.544 91 V N 2.355 122.275 119.914 0.010 0.000 2.769 91 V HA 0.791 4.911 4.120 -0.000 0.000 0.312 91 V C 0.300 176.402 176.094 0.013 0.000 1.061 91 V CA -0.697 61.630 62.300 0.046 0.000 0.931 91 V CB 2.186 34.094 31.823 0.143 0.000 1.010 91 V HN 1.229 nan 8.190 nan 0.000 0.433 92 T N -1.077 113.475 114.554 -0.002 0.000 2.792 92 T HA 0.344 4.694 4.350 -0.000 0.000 0.303 92 T C 0.921 175.616 174.700 -0.009 0.000 1.310 92 T CA 0.090 62.187 62.100 -0.006 0.000 1.007 92 T CB 1.306 70.166 68.868 -0.013 0.000 1.335 92 T HN 1.093 nan 8.240 nan 0.000 0.504 93 V N -0.431 119.508 119.914 0.041 0.000 2.495 93 V HA -0.230 3.890 4.120 -0.000 0.000 0.260 93 V C 1.898 178.025 176.094 0.054 0.000 1.097 93 V CA 2.231 64.594 62.300 0.105 0.000 1.105 93 V CB -1.139 30.744 31.823 0.100 0.000 0.678 93 V HN 0.870 nan 8.190 nan 0.000 0.469 94 E N 0.642 120.839 120.200 -0.005 0.000 2.455 94 E HA -0.095 4.255 4.350 -0.000 0.000 0.202 94 E C 1.944 178.488 176.600 -0.093 0.000 1.045 94 E CA 1.248 57.634 56.400 -0.024 0.000 0.872 94 E CB -0.275 29.413 29.700 -0.020 0.000 0.792 94 E HN 0.711 nan 8.360 nan 0.000 0.542 95 I N -0.300 120.126 120.570 -0.240 0.000 3.291 95 I HA -0.030 4.140 4.170 -0.000 0.000 0.279 95 I C 0.435 176.202 176.117 -0.584 0.000 1.294 95 I CA 0.428 61.459 61.300 -0.448 0.000 1.428 95 I CB -0.851 36.732 38.000 -0.694 0.000 1.070 95 I HN -0.160 nan 8.210 nan 0.000 0.478 96 F N 2.399 122.344 119.950 -0.007 0.000 2.449 96 F HA 0.464 4.991 4.527 -0.000 0.000 0.342 96 F C 0.545 176.342 175.800 -0.004 0.000 1.127 96 F CA -1.085 56.908 58.000 -0.012 0.000 0.975 96 F CB 1.166 40.154 39.000 -0.019 0.000 1.146 96 F HN -0.248 nan 8.300 nan 0.000 0.444 97 K N 3.624 124.130 120.400 0.177 0.000 2.213 97 K HA 0.355 4.675 4.320 -0.000 0.000 0.270 97 K C -2.642 174.009 176.600 0.086 0.000 1.002 97 K CA -2.274 54.072 56.287 0.099 0.000 0.868 97 K CB 1.187 33.725 32.500 0.064 0.000 1.093 97 K HN 0.202 nan 8.250 nan 0.000 0.454 98 P HA -0.130 nan 4.420 nan 0.000 0.212 98 P C 0.529 177.847 177.300 0.030 0.000 0.974 98 P CA 1.095 64.219 63.100 0.039 0.000 1.226 98 P CB -0.263 31.456 31.700 0.031 0.000 1.258 99 G N 1.768 110.583 108.800 0.026 0.000 3.246 99 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.218 99 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.218 99 G C 0.061 174.973 174.900 0.020 0.000 0.978 99 G CA -0.486 44.625 45.100 0.019 0.000 0.825 99 G HN 0.424 nan 8.290 nan 0.000 0.546 100 E N 0.819 121.041 120.200 0.037 0.000 2.392 100 E HA 0.477 4.827 4.350 -0.000 0.000 0.259 100 E C 0.048 176.646 176.600 -0.003 0.000 1.108 100 E CA -0.186 56.241 56.400 0.045 0.000 0.916 100 E CB 0.602 30.374 29.700 0.120 0.000 0.989 100 E HN 0.016 nan 8.360 nan 0.000 0.432 101 R N 0.816 121.313 120.500 -0.006 0.000 2.474 101 R HA 0.470 4.810 4.340 -0.000 0.000 0.295 101 R C -0.500 175.760 176.300 -0.068 0.000 0.980 101 R CA -0.643 55.434 56.100 -0.039 0.000 0.934 101 R CB 1.291 31.579 30.300 -0.021 0.000 1.101 101 R HN 0.438 nan 8.270 nan 0.000 0.469 102 V N -1.572 118.270 119.914 -0.120 0.000 3.114 102 V HA 0.602 4.722 4.120 -0.000 0.000 0.308 102 V C -1.024 174.996 176.094 -0.123 0.000 1.168 102 V CA -1.133 61.070 62.300 -0.161 0.000 1.015 102 V CB 2.929 34.533 31.823 -0.366 0.000 1.050 102 V HN 0.514 nan 8.190 nan 0.000 0.433 103 D N 1.323 121.661 120.400 -0.103 0.000 2.185 103 D HA 0.740 5.380 4.640 -0.000 0.000 0.247 103 D C -0.685 175.561 176.300 -0.090 0.000 1.027 103 D CA -0.174 53.781 54.000 -0.076 0.000 0.861 103 D CB 2.205 42.978 40.800 -0.045 0.000 1.202 103 D HN 0.633 nan 8.370 nan 0.000 0.453 104 V N 1.076 120.942 119.914 -0.080 0.000 2.588 104 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 104 V C 0.109 176.167 176.094 -0.061 0.000 1.042 104 V CA -0.658 61.595 62.300 -0.079 0.000 0.877 104 V CB 2.078 33.846 31.823 -0.091 0.000 0.996 104 V HN 0.492 nan 8.190 nan 0.000 0.425 105 T N 2.855 117.376 114.554 -0.055 0.000 2.855 105 T HA 0.860 5.210 4.350 -0.000 0.000 0.281 105 T C 0.209 174.875 174.700 -0.058 0.000 1.007 105 T CA -0.224 61.847 62.100 -0.049 0.000 1.009 105 T CB 1.802 70.648 68.868 -0.038 0.000 0.983 105 T HN 1.203 nan 8.240 nan 0.000 0.455 106 G N 0.877 109.641 108.800 -0.059 0.000 2.608 106 G HA2 0.581 4.541 3.960 -0.000 0.000 0.291 106 G HA3 0.581 4.541 3.960 -0.000 0.000 0.291 106 G C -0.830 174.031 174.900 -0.066 0.000 1.425 106 G CA -0.816 44.243 45.100 -0.068 0.000 0.787 106 G HN 0.770 nan 8.290 nan 0.000 0.484 107 T N -0.919 113.594 114.554 -0.069 0.000 2.744 107 T HA 0.595 4.945 4.350 -0.000 0.000 0.291 107 T C 0.956 175.609 174.700 -0.079 0.000 0.957 107 T CA 0.208 62.267 62.100 -0.068 0.000 1.002 107 T CB 1.036 69.868 68.868 -0.061 0.000 0.919 107 T HN 1.380 nan 8.240 nan 0.000 0.468 108 S N 3.327 118.971 115.700 -0.094 0.000 2.592 108 S HA 0.207 4.677 4.470 -0.000 0.000 0.256 108 S C 0.178 174.705 174.600 -0.121 0.000 1.369 108 S CA -0.720 57.407 58.200 -0.121 0.000 0.984 108 S CB 0.005 63.101 63.200 -0.172 0.000 0.919 108 S HN 0.782 nan 8.310 nan 0.000 0.576 109 K N 0.344 120.662 120.400 -0.137 0.000 2.295 109 K HA 0.311 4.631 4.320 -0.000 0.000 0.270 109 K C 0.642 177.155 176.600 -0.146 0.000 1.011 109 K CA 0.210 56.425 56.287 -0.120 0.000 0.953 109 K CB 0.346 32.782 32.500 -0.107 0.000 0.956 109 K HN 0.785 nan 8.250 nan 0.000 0.477 110 G N 2.301 111.037 108.800 -0.107 0.000 2.508 110 G HA2 0.002 3.962 3.960 -0.000 0.000 0.301 110 G HA3 0.002 3.962 3.960 -0.000 0.000 0.301 110 G C 0.530 175.342 174.900 -0.148 0.000 0.965 110 G CA -0.202 44.826 45.100 -0.120 0.000 1.339 110 G HN 0.625 nan 8.290 nan 0.000 0.455 111 R N 1.697 122.078 120.500 -0.198 0.000 2.153 111 R HA 0.252 4.592 4.340 -0.000 0.000 0.218 111 R C 1.966 178.179 176.300 -0.145 0.000 1.072 111 R CA 1.233 57.259 56.100 -0.123 0.000 0.990 111 R CB -0.035 30.250 30.300 -0.024 0.000 0.889 111 R HN 0.879 nan 8.270 nan 0.000 0.452 112 G N 0.339 108.929 108.800 -0.349 0.000 2.553 112 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.242 112 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.242 112 G C -0.427 174.346 174.900 -0.212 0.000 1.277 112 G CA -0.136 44.752 45.100 -0.353 0.000 0.910 112 G HN 0.293 nan 8.290 nan 0.000 0.576 113 F N 2.787 122.648 119.950 -0.149 0.000 2.556 113 F HA 0.497 5.024 4.527 -0.000 0.000 0.344 113 F C 1.051 176.804 175.800 -0.079 0.000 1.255 113 F CA 0.299 58.254 58.000 -0.075 0.000 1.091 113 F CB -0.310 38.666 39.000 -0.040 0.000 1.325 113 F HN 0.807 nan 8.300 nan 0.000 0.627 114 A N 4.580 127.474 122.820 0.122 0.000 2.312 114 A HA 0.672 4.992 4.320 -0.000 0.000 0.326 114 A C 0.283 177.879 177.584 0.021 0.000 1.172 114 A CA -0.145 51.917 52.037 0.042 0.000 0.821 114 A CB 0.655 19.602 19.000 -0.087 0.000 1.166 114 A HN 0.793 nan 8.150 nan 0.000 0.493 115 G N -0.093 108.704 108.800 -0.005 0.000 2.537 115 G HA2 0.458 4.418 3.960 -0.000 0.000 0.273 115 G HA3 0.458 4.418 3.960 -0.000 0.000 0.273 115 G C 0.041 174.855 174.900 -0.144 0.000 1.189 115 G CA -0.390 44.693 45.100 -0.029 0.000 0.881 115 G HN 0.948 nan 8.290 nan 0.000 0.535 116 V N 1.922 121.751 119.914 -0.143 0.000 2.788 116 V HA 0.278 4.398 4.120 -0.000 0.000 0.307 116 V C 1.113 177.110 176.094 -0.162 0.000 1.069 116 V CA 1.921 64.064 62.300 -0.262 0.000 1.173 116 V CB 0.750 32.309 31.823 -0.441 0.000 0.925 116 V HN 1.102 nan 8.190 nan 0.000 0.492 117 M N 2.073 121.603 119.600 -0.116 0.000 7.315 117 M HA -0.217 4.263 4.480 -0.000 0.000 0.251 117 M C 1.524 177.779 176.300 -0.074 0.000 0.481 117 M CA 1.648 56.962 55.300 0.023 0.000 1.310 117 M CB -1.201 31.419 32.600 0.033 0.000 0.433 117 M HN 0.606 nan 8.290 nan 0.000 0.285 118 K N 0.673 120.995 120.400 -0.131 0.000 2.009 118 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 118 K C 1.931 178.280 176.600 -0.417 0.000 1.049 118 K CA 2.062 58.249 56.287 -0.168 0.000 0.929 118 K CB -0.277 32.148 32.500 -0.124 0.000 0.714 118 K HN 0.419 nan 8.250 nan 0.000 0.440 119 R N -0.361 119.717 120.500 -0.703 0.000 2.073 119 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 119 R C 1.212 176.767 176.300 -1.242 0.000 1.134 119 R CA 1.917 57.151 56.100 -1.445 0.000 0.952 119 R CB -0.209 29.332 30.300 -1.264 0.000 0.850 119 R HN 0.392 nan 8.270 nan 0.000 0.433 120 W N -0.040 121.024 121.300 -0.392 0.000 3.005 120 W HA 0.291 4.951 4.660 -0.000 0.000 0.374 120 W C -0.231 176.312 176.519 0.041 0.000 1.076 120 W CA -0.472 56.748 57.345 -0.208 0.000 1.794 120 W CB 0.140 29.372 29.460 -0.380 0.000 1.113 120 W HN 0.235 nan 8.180 nan 0.000 0.584 121 N N -0.072 118.726 118.700 0.164 0.000 2.758 121 N HA -0.222 4.517 4.740 -0.000 0.000 0.248 121 N C -0.566 175.162 175.510 0.363 0.000 1.076 121 N CA -0.039 53.134 53.050 0.206 0.000 0.696 121 N CB -1.506 37.083 38.487 0.170 0.000 0.979 121 N HN -0.049 nan 8.380 nan 0.000 0.550 122 F N 0.424 120.426 119.950 0.087 0.000 2.378 122 F HA 0.469 4.996 4.527 -0.000 0.000 0.319 122 F C 1.724 177.553 175.800 0.048 0.000 1.155 122 F CA -0.414 57.629 58.000 0.072 0.000 1.157 122 F CB 0.555 39.602 39.000 0.078 0.000 1.252 122 F HN 0.121 nan 8.300 nan 0.000 0.550 123 A N 1.537 124.439 122.820 0.137 0.000 2.072 123 A HA 0.398 4.718 4.320 -0.000 0.000 0.216 123 A C 1.411 179.059 177.584 0.107 0.000 1.156 123 A CA 0.879 52.967 52.037 0.085 0.000 0.701 123 A CB -1.202 17.808 19.000 0.018 0.000 0.816 123 A HN 1.301 nan 8.150 nan 0.000 0.458 124 G N -1.677 107.211 108.800 0.147 0.000 2.601 124 G HA2 0.203 4.163 3.960 -0.000 0.000 0.252 124 G HA3 0.203 4.163 3.960 -0.000 0.000 0.252 124 G C 0.475 175.446 174.900 0.118 0.000 1.294 124 G CA -0.113 45.076 45.100 0.149 0.000 0.912 124 G HN 1.528 nan 8.290 nan 0.000 0.574 125 G N -0.444 108.441 108.800 0.140 0.000 2.932 125 G HA2 0.851 4.811 3.960 -0.000 0.000 0.283 125 G HA3 0.851 4.811 3.960 -0.000 0.000 0.283 125 G C -2.536 172.462 174.900 0.162 0.000 1.336 125 G CA -0.227 44.949 45.100 0.127 0.000 1.056 125 G HN 0.814 nan 8.290 nan 0.000 0.522 126 P HA 0.233 nan 4.420 nan 0.000 0.276 126 P C -0.523 176.941 177.300 0.274 0.000 1.230 126 P CA -0.249 62.951 63.100 0.166 0.000 0.776 126 P CB 1.608 33.384 31.700 0.126 0.000 0.888 127 D N -0.169 120.324 120.400 0.154 0.000 2.363 127 D HA -0.001 4.639 4.640 -0.000 0.000 0.226 127 D C 0.964 177.381 176.300 0.195 0.000 1.020 127 D CA 0.975 54.990 54.000 0.026 0.000 0.892 127 D CB 0.485 41.247 40.800 -0.063 0.000 0.900 127 D HN 0.308 nan 8.370 nan 0.000 0.531 128 S N -2.475 113.379 115.700 0.258 0.000 3.121 128 S HA 0.377 4.847 4.470 -0.000 0.000 0.324 128 S C -0.072 174.714 174.600 0.310 0.000 1.192 128 S CA -0.335 58.018 58.200 0.254 0.000 0.937 128 S CB 0.716 64.036 63.200 0.200 0.000 1.336 128 S HN 0.124 nan 8.310 nan 0.000 0.664 129 H N -0.231 118.879 119.070 0.067 0.000 1.452 129 H HA -0.219 4.337 4.556 -0.000 0.000 0.090 129 H C 1.159 176.519 175.328 0.053 0.000 0.613 129 H CA 1.950 58.027 56.048 0.049 0.000 1.901 129 H CB -1.854 27.932 29.762 0.041 0.000 2.257 129 H HN 0.911 nan 8.280 nan 0.000 0.961 130 G N 0.874 109.807 108.800 0.222 0.000 2.332 130 G HA2 0.286 4.246 3.960 -0.000 0.000 0.311 130 G HA3 0.286 4.246 3.960 -0.000 0.000 0.311 130 G C 0.510 175.472 174.900 0.102 0.000 1.392 130 G CA 0.657 45.829 45.100 0.120 0.000 1.110 130 G HN 0.973 nan 8.290 nan 0.000 0.594 131 A N -2.100 120.752 122.820 0.054 0.000 2.532 131 A HA 0.201 4.521 4.320 -0.000 0.000 0.248 131 A C 1.045 178.654 177.584 0.043 0.000 1.118 131 A CA 1.207 53.258 52.037 0.023 0.000 0.805 131 A CB -0.062 18.910 19.000 -0.047 0.000 1.068 131 A HN 1.042 nan 8.150 nan 0.000 0.518 132 H N -1.415 117.561 119.070 -0.157 0.000 3.398 132 H HA 0.273 4.829 4.556 -0.000 0.000 0.260 132 H C 0.449 175.477 175.328 -0.500 0.000 1.189 132 H CA 0.109 55.998 56.048 -0.266 0.000 1.145 132 H CB 0.279 30.079 29.762 0.063 0.000 1.599 132 H HN 0.698 nan 8.280 nan 0.000 0.615 133 K N 1.468 121.631 120.400 -0.395 0.000 2.498 133 K HA 0.201 4.521 4.320 -0.000 0.000 0.207 133 K C 0.203 176.556 176.600 -0.412 0.000 1.033 133 K CA -0.007 56.051 56.287 -0.381 0.000 1.138 133 K CB 0.348 32.734 32.500 -0.190 0.000 0.860 133 K HN 0.321 nan 8.250 nan 0.000 0.490 134 I N -2.653 117.639 120.570 -0.463 0.000 2.944 134 I HA 0.252 4.422 4.170 -0.000 0.000 0.334 134 I C 0.490 176.555 176.117 -0.087 0.000 1.420 134 I CA -0.640 60.495 61.300 -0.275 0.000 0.856 134 I CB 0.286 38.163 38.000 -0.207 0.000 2.091 134 I HN -0.054 nan 8.210 nan 0.000 0.571 135 H N 2.156 121.271 119.070 0.076 0.000 2.343 135 H HA 0.218 4.774 4.556 -0.000 0.000 0.303 135 H C 0.938 176.321 175.328 0.093 0.000 1.068 135 H CA 1.273 57.354 56.048 0.055 0.000 1.359 135 H CB 0.252 30.002 29.762 -0.019 0.000 1.402 135 H HN 0.494 nan 8.280 nan 0.000 0.515 136 R N 0.900 121.542 120.500 0.237 0.000 2.694 136 R HA 0.146 4.486 4.340 -0.000 0.000 0.334 136 R C -0.256 176.046 176.300 0.003 0.000 1.143 136 R CA -0.134 56.028 56.100 0.103 0.000 1.073 136 R CB 0.431 30.752 30.300 0.035 0.000 1.366 136 R HN 0.314 nan 8.270 nan 0.000 0.577 137 H N 0.986 120.100 119.070 0.074 0.000 2.482 137 H HA 0.124 4.680 4.556 -0.000 0.000 0.344 137 H C -1.314 174.096 175.328 0.136 0.000 1.151 137 H CA -1.713 54.380 56.048 0.076 0.000 1.300 137 H CB 1.735 31.516 29.762 0.031 0.000 1.494 137 H HN -0.029 nan 8.280 nan 0.000 0.542 138 P HA -0.011 nan 4.420 nan 0.000 0.229 138 P C 0.824 178.259 177.300 0.225 0.000 1.160 138 P CA 1.158 64.449 63.100 0.318 0.000 0.777 138 P CB 0.847 32.702 31.700 0.258 0.000 0.814 139 G N 0.239 109.140 108.800 0.168 0.000 2.512 139 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.240 139 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.240 139 G C -0.205 174.734 174.900 0.065 0.000 1.246 139 G CA -0.043 45.111 45.100 0.090 0.000 0.919 139 G HN 0.475 nan 8.290 nan 0.000 0.577 140 S N -0.222 115.496 115.700 0.029 0.000 2.579 140 S HA 0.491 4.961 4.470 -0.000 0.000 0.275 140 S C 1.406 176.013 174.600 0.011 0.000 1.345 140 S CA 0.555 58.761 58.200 0.010 0.000 1.031 140 S CB 0.331 63.527 63.200 -0.007 0.000 0.892 140 S HN 1.741 nan 8.310 nan 0.000 0.529 141 I N 1.058 121.618 120.570 -0.017 0.000 4.160 141 I HA 0.598 4.767 4.170 -0.000 0.000 0.325 141 I C 0.339 176.373 176.117 -0.138 0.000 1.455 141 I CA -0.325 60.948 61.300 -0.046 0.000 1.142 141 I CB -0.007 37.978 38.000 -0.025 0.000 1.262 141 I HN 0.680 nan 8.210 nan 0.000 0.483 142 G N 0.553 109.282 108.800 -0.118 0.000 2.578 142 G HA2 0.369 4.329 3.960 -0.000 0.000 0.302 142 G HA3 0.369 4.329 3.960 -0.000 0.000 0.302 142 G C -1.376 173.474 174.900 -0.083 0.000 1.243 142 G CA -0.373 44.624 45.100 -0.172 0.000 0.843 142 G HN 0.124 nan 8.290 nan 0.000 0.486 143 N N -1.031 117.629 118.700 -0.066 0.000 3.195 143 N HA 0.494 5.233 4.740 -0.000 0.000 0.306 143 N C 0.622 176.119 175.510 -0.022 0.000 1.454 143 N CA -0.548 52.490 53.050 -0.020 0.000 0.752 143 N CB 0.423 38.917 38.487 0.011 0.000 1.997 143 N HN 0.341 nan 8.380 nan 0.000 0.478 144 R N 0.516 121.010 120.500 -0.010 0.000 2.647 144 R HA 0.361 4.701 4.340 -0.000 0.000 0.124 144 R C 1.516 177.810 176.300 -0.009 0.000 1.294 144 R CA -0.506 55.588 56.100 -0.010 0.000 1.060 144 R CB -0.275 30.022 30.300 -0.005 0.000 1.282 144 R HN 0.183 nan 8.270 nan 0.000 0.430 145 K N 1.113 121.510 120.400 -0.004 0.000 2.032 145 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 145 K C 0.729 177.330 176.600 0.003 0.000 1.048 145 K CA 1.610 57.895 56.287 -0.002 0.000 0.927 145 K CB -0.578 31.922 32.500 -0.000 0.000 0.712 145 K HN 0.610 nan 8.250 nan 0.000 0.441 146 T N 0.288 114.847 114.554 0.009 0.000 2.749 146 T HA 0.264 4.613 4.350 -0.000 0.000 0.287 146 T C -1.536 173.182 174.700 0.029 0.000 0.970 146 T CA -1.691 60.420 62.100 0.019 0.000 0.980 146 T CB 1.958 70.837 68.868 0.019 0.000 0.924 146 T HN -0.035 nan 8.240 nan 0.000 0.456 147 P HA 0.133 nan 4.420 nan 0.000 0.222 147 P C 1.160 178.469 177.300 0.016 0.000 1.153 147 P CA 0.994 64.120 63.100 0.043 0.000 0.798 147 P CB -0.286 31.468 31.700 0.089 0.000 0.796 148 G N 1.117 109.914 108.800 -0.005 0.000 2.137 148 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.237 148 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.237 148 G C 0.134 175.018 174.900 -0.027 0.000 1.002 148 G CA 0.263 45.353 45.100 -0.015 0.000 0.702 148 G HN 0.763 nan 8.290 nan 0.000 0.515 149 R N -2.476 117.994 120.500 -0.049 0.000 2.826 149 R HA 0.729 5.069 4.340 -0.000 0.000 0.269 149 R C -1.512 174.697 176.300 -0.152 0.000 1.031 149 R CA -0.764 55.297 56.100 -0.065 0.000 0.900 149 R CB 0.897 31.182 30.300 -0.025 0.000 1.318 149 R HN 0.385 nan 8.270 nan 0.000 0.447 150 V N 1.654 121.476 119.914 -0.153 0.000 2.513 150 V HA 0.387 4.507 4.120 -0.000 0.000 0.299 150 V C -0.792 175.200 176.094 -0.170 0.000 1.035 150 V CA -0.816 61.319 62.300 -0.275 0.000 0.889 150 V CB 1.190 32.910 31.823 -0.172 0.000 0.988 150 V HN 0.513 nan 8.190 nan 0.000 0.440 151 Y N 1.982 122.272 120.300 -0.016 0.000 2.578 151 Y HA 0.252 4.801 4.550 -0.000 0.000 0.339 151 Y C 0.597 176.482 175.900 -0.026 0.000 1.231 151 Y CA -0.655 57.432 58.100 -0.022 0.000 1.461 151 Y CB 0.095 38.538 38.460 -0.029 0.000 1.323 151 Y HN 0.533 nan 8.280 nan 0.000 0.590 152 K N 0.819 121.304 120.400 0.142 0.000 2.326 152 K HA 0.398 4.718 4.320 -0.000 0.000 0.275 152 K C 0.999 177.631 176.600 0.053 0.000 1.018 152 K CA 0.912 57.239 56.287 0.066 0.000 0.962 152 K CB 0.084 32.611 32.500 0.045 0.000 0.953 152 K HN 0.868 nan 8.250 nan 0.000 0.475 153 G N 2.202 111.014 108.800 0.019 0.000 2.176 153 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 153 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 153 G C -0.171 174.692 174.900 -0.061 0.000 0.979 153 G CA 0.418 45.510 45.100 -0.014 0.000 0.641 153 G HN 0.630 nan 8.290 nan 0.000 0.530 154 K N 1.591 121.979 120.400 -0.020 0.000 2.530 154 K HA 0.246 4.566 4.320 -0.000 0.000 0.280 154 K C 0.751 177.246 176.600 -0.175 0.000 1.004 154 K CA 0.449 56.708 56.287 -0.046 0.000 1.071 154 K CB 0.200 32.687 32.500 -0.023 0.000 0.876 154 K HN 0.367 nan 8.250 nan 0.000 0.487 155 K N 5.205 125.407 120.400 -0.330 0.000 2.383 155 K HA 0.134 4.454 4.320 -0.000 0.000 0.286 155 K C -0.089 176.268 176.600 -0.405 0.000 1.051 155 K CA 0.457 56.286 56.287 -0.763 0.000 0.974 155 K CB 0.498 32.235 32.500 -1.271 0.000 0.968 155 K HN 0.520 nan 8.250 nan 0.000 0.475 156 M N 1.057 120.567 119.600 -0.151 0.000 2.843 156 M HA 0.411 4.891 4.480 -0.000 0.000 0.273 156 M C -0.567 175.801 176.300 0.113 0.000 1.286 156 M CA -1.126 54.161 55.300 -0.022 0.000 0.807 156 M CB 1.720 34.324 32.600 0.006 0.000 1.684 156 M HN 0.596 nan 8.290 nan 0.000 0.458 157 A N 0.302 123.150 122.820 0.046 0.000 2.366 157 A HA 0.815 5.135 4.320 -0.000 0.000 0.250 157 A C 0.374 177.909 177.584 -0.082 0.000 1.099 157 A CA 0.665 52.726 52.037 0.040 0.000 0.794 157 A CB -0.096 19.017 19.000 0.189 0.000 1.056 157 A HN 1.111 nan 8.150 nan 0.000 0.499 158 G N -1.335 107.266 108.800 -0.333 0.000 2.359 158 G HA2 0.342 4.302 3.960 -0.000 0.000 0.293 158 G HA3 0.342 4.302 3.960 -0.000 0.000 0.293 158 G C -0.787 173.812 174.900 -0.502 0.000 1.300 158 G CA -0.372 44.284 45.100 -0.740 0.000 0.888 158 G HN 1.229 nan 8.290 nan 0.000 0.541 159 H N -0.268 118.522 119.070 -0.467 0.000 3.001 159 H HA 0.338 4.894 4.556 -0.000 0.000 0.334 159 H C -1.214 174.076 175.328 -0.064 0.000 1.034 159 H CA 1.047 56.971 56.048 -0.207 0.000 1.420 159 H CB 0.425 30.097 29.762 -0.150 0.000 1.405 159 H HN 0.597 nan 8.280 nan 0.000 0.593 160 Y N 4.158 124.356 120.300 -0.170 0.000 2.396 160 Y HA 0.400 4.950 4.550 -0.000 0.000 0.332 160 Y C 0.187 176.026 175.900 -0.102 0.000 1.034 160 Y CA 0.361 58.384 58.100 -0.129 0.000 1.057 160 Y CB 0.867 39.176 38.460 -0.251 0.000 1.220 160 Y HN 1.043 nan 8.280 nan 0.000 0.440 161 G N 2.837 111.424 108.800 -0.356 0.000 2.568 161 G HA2 0.188 4.148 3.960 -0.000 0.000 0.222 161 G HA3 0.188 4.148 3.960 -0.000 0.000 0.222 161 G C 0.283 175.142 174.900 -0.068 0.000 1.321 161 G CA -0.058 44.798 45.100 -0.407 0.000 0.893 161 G HN 2.128 nan 8.290 nan 0.000 0.569 162 A N -0.670 122.098 122.820 -0.087 0.000 2.704 162 A HA 0.170 4.489 4.320 -0.000 0.000 0.299 162 A C 0.617 178.194 177.584 -0.012 0.000 1.507 162 A CA 3.456 55.490 52.037 -0.005 0.000 0.776 162 A CB -1.886 17.177 19.000 0.106 0.000 1.027 162 A HN 2.338 nan 8.150 nan 0.000 0.475 163 E N -1.377 118.787 120.200 -0.060 0.000 2.433 163 E HA 0.660 5.010 4.350 -0.000 0.000 0.273 163 E C -0.045 176.516 176.600 -0.064 0.000 0.950 163 E CA -1.356 55.008 56.400 -0.061 0.000 0.796 163 E CB 0.841 30.505 29.700 -0.061 0.000 1.330 163 E HN 0.410 nan 8.360 nan 0.000 0.455 164 R N 1.470 121.938 120.500 -0.053 0.000 2.404 164 R HA 0.213 4.553 4.340 -0.000 0.000 0.315 164 R C -1.128 175.144 176.300 -0.046 0.000 1.032 164 R CA 0.005 56.077 56.100 -0.048 0.000 0.992 164 R CB 0.173 30.450 30.300 -0.038 0.000 0.959 164 R HN 0.409 nan 8.270 nan 0.000 0.428 165 V N 3.323 123.206 119.914 -0.051 0.000 2.823 165 V HA 0.394 4.514 4.120 -0.000 0.000 0.312 165 V C -0.388 175.681 176.094 -0.043 0.000 1.072 165 V CA -0.786 61.486 62.300 -0.047 0.000 0.937 165 V CB 2.456 34.242 31.823 -0.062 0.000 1.013 165 V HN 0.791 nan 8.190 nan 0.000 0.430 166 T N 2.530 117.064 114.554 -0.034 0.000 3.077 166 T HA 0.259 4.609 4.350 -0.000 0.000 0.359 166 T C -0.560 174.120 174.700 -0.032 0.000 1.108 166 T CA -0.198 61.881 62.100 -0.034 0.000 1.170 166 T CB 1.204 70.055 68.868 -0.027 0.000 1.045 166 T HN 0.558 nan 8.240 nan 0.000 0.505 167 V N 5.585 125.475 119.914 -0.039 0.000 2.637 167 V HA 0.501 4.621 4.120 -0.000 0.000 0.296 167 V C -0.055 176.015 176.094 -0.040 0.000 1.046 167 V CA 0.103 62.381 62.300 -0.036 0.000 1.066 167 V CB 0.422 32.221 31.823 -0.041 0.000 0.968 167 V HN 0.781 nan 8.190 nan 0.000 0.483 168 M N 4.718 124.298 119.600 -0.033 0.000 2.753 168 M HA 0.456 4.936 4.480 -0.000 0.000 0.299 168 M C 0.764 177.042 176.300 -0.038 0.000 1.219 168 M CA -0.685 54.594 55.300 -0.035 0.000 0.900 168 M CB 0.841 33.427 32.600 -0.024 0.000 1.628 168 M HN 0.704 nan 8.290 nan 0.000 0.502 169 N N 0.879 119.555 118.700 -0.040 0.000 2.714 169 N HA -0.132 4.608 4.740 -0.000 0.000 0.252 169 N C -1.696 173.787 175.510 -0.047 0.000 1.014 169 N CA 0.219 53.246 53.050 -0.038 0.000 0.735 169 N CB -0.655 37.818 38.487 -0.023 0.000 0.924 169 N HN 0.346 nan 8.380 nan 0.000 0.540 170 L N 0.581 121.764 121.223 -0.066 0.000 2.326 170 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 170 L C 1.135 177.958 176.870 -0.078 0.000 1.092 170 L CA 0.039 54.837 54.840 -0.071 0.000 0.810 170 L CB 1.048 43.056 42.059 -0.084 0.000 1.153 170 L HN 0.333 nan 8.230 nan 0.000 0.439 171 E N 1.677 121.841 120.200 -0.060 0.000 2.384 171 E HA 0.124 4.474 4.350 -0.000 0.000 0.266 171 E C -0.743 175.816 176.600 -0.068 0.000 1.012 171 E CA -0.451 55.917 56.400 -0.053 0.000 0.901 171 E CB 1.091 30.770 29.700 -0.035 0.000 0.967 171 E HN 0.364 nan 8.360 nan 0.000 0.435 172 V N 6.950 126.824 119.914 -0.067 0.000 2.153 172 V HA -0.037 4.082 4.120 -0.000 0.000 0.250 172 V C 1.536 177.609 176.094 -0.035 0.000 1.334 172 V CA -0.187 62.069 62.300 -0.073 0.000 1.249 172 V CB -0.061 31.720 31.823 -0.070 0.000 1.371 172 V HN 0.665 nan 8.190 nan 0.000 0.498 173 V N 1.171 121.062 119.914 -0.038 0.000 2.257 173 V HA -0.260 3.860 4.120 -0.000 0.000 0.257 173 V C 0.954 177.042 176.094 -0.010 0.000 1.077 173 V CA 2.566 64.851 62.300 -0.025 0.000 1.063 173 V CB -0.363 31.439 31.823 -0.035 0.000 0.664 173 V HN 1.045 nan 8.190 nan 0.000 0.450 174 D N -2.498 117.897 120.400 -0.007 0.000 2.728 174 D HA 0.293 4.933 4.640 -0.000 0.000 0.249 174 D C -1.820 174.490 176.300 0.016 0.000 1.225 174 D CA 0.056 54.061 54.000 0.008 0.000 0.748 174 D CB 2.382 43.186 40.800 0.006 0.000 1.326 174 D HN 0.107 nan 8.370 nan 0.000 0.426 175 V N 2.296 122.229 119.914 0.031 0.000 2.623 175 V HA 0.558 4.677 4.120 -0.000 0.000 0.304 175 V C -1.044 175.071 176.094 0.035 0.000 1.054 175 V CA -0.571 61.755 62.300 0.042 0.000 0.882 175 V CB 1.324 33.191 31.823 0.074 0.000 1.002 175 V HN 0.547 nan 8.190 nan 0.000 0.424 176 I N 9.607 130.196 120.570 0.031 0.000 2.377 176 I HA 0.379 4.549 4.170 -0.000 0.000 0.282 176 I C -1.265 174.866 176.117 0.024 0.000 1.091 176 I CA -1.837 59.478 61.300 0.024 0.000 1.207 176 I CB 1.893 39.905 38.000 0.019 0.000 1.429 176 I HN 0.540 nan 8.210 nan 0.000 0.491 177 P HA -0.186 nan 4.420 nan 0.000 0.224 177 P C 0.805 178.111 177.300 0.011 0.000 1.142 177 P CA 1.211 64.322 63.100 0.018 0.000 0.778 177 P CB 0.435 32.144 31.700 0.016 0.000 0.764 178 E N 1.113 121.319 120.200 0.011 0.000 2.017 178 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 178 E C 1.138 177.740 176.600 0.005 0.000 0.997 178 E CA 1.458 57.862 56.400 0.007 0.000 0.804 178 E CB -0.733 28.973 29.700 0.009 0.000 0.757 178 E HN 0.344 nan 8.360 nan 0.000 0.448 179 E N -0.038 120.167 120.200 0.008 0.000 2.585 179 E HA 0.254 4.604 4.350 -0.000 0.000 0.206 179 E C -0.587 176.019 176.600 0.010 0.000 1.007 179 E CA -0.156 56.248 56.400 0.006 0.000 1.028 179 E CB 0.105 29.811 29.700 0.010 0.000 1.087 179 E HN 0.145 nan 8.360 nan 0.000 0.455 180 N N 0.029 118.736 118.700 0.012 0.000 2.778 180 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 180 N C -0.337 175.198 175.510 0.041 0.000 1.069 180 N CA 0.406 53.469 53.050 0.021 0.000 0.831 180 N CB -0.970 37.518 38.487 0.002 0.000 1.142 180 N HN 0.183 nan 8.380 nan 0.000 0.573 181 L N 0.546 121.789 121.223 0.035 0.000 2.473 181 L HA 0.334 4.674 4.340 -0.000 0.000 0.265 181 L C 0.483 177.377 176.870 0.041 0.000 1.243 181 L CA 0.672 55.534 54.840 0.036 0.000 0.822 181 L CB 0.128 42.201 42.059 0.024 0.000 1.101 181 L HN 0.260 nan 8.230 nan 0.000 0.507 182 L N 1.393 122.633 121.223 0.030 0.000 2.588 182 L HA 0.504 4.844 4.340 -0.000 0.000 0.263 182 L C -1.775 175.089 176.870 -0.010 0.000 0.935 182 L CA -0.285 54.567 54.840 0.020 0.000 0.891 182 L CB 1.595 43.672 42.059 0.030 0.000 1.318 182 L HN 0.226 nan 8.230 nan 0.000 0.409 183 L N 5.732 126.943 121.223 -0.020 0.000 2.305 183 L HA 0.757 5.097 4.340 -0.000 0.000 0.284 183 L C -0.323 176.514 176.870 -0.055 0.000 1.013 183 L CA -0.369 54.450 54.840 -0.034 0.000 0.819 183 L CB 1.758 43.801 42.059 -0.027 0.000 1.227 183 L HN 0.395 nan 8.230 nan 0.000 0.417 184 V N 1.734 121.609 119.914 -0.066 0.000 2.994 184 V HA 0.459 4.579 4.120 -0.000 0.000 0.318 184 V C 0.997 177.051 176.094 -0.067 0.000 1.085 184 V CA -1.196 61.056 62.300 -0.080 0.000 0.998 184 V CB 1.625 33.389 31.823 -0.098 0.000 1.063 184 V HN 0.473 nan 8.190 nan 0.000 0.447 185 K N 2.053 122.413 120.400 -0.065 0.000 2.965 185 K HA 0.097 4.417 4.320 -0.000 0.000 0.248 185 K C 0.897 177.464 176.600 -0.054 0.000 0.874 185 K CA 0.903 57.156 56.287 -0.056 0.000 1.063 185 K CB -1.207 31.263 32.500 -0.049 0.000 0.923 185 K HN 1.165 nan 8.250 nan 0.000 0.461 186 G N 0.256 109.022 108.800 -0.057 0.000 3.149 186 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.685 186 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.685 186 G C -0.180 174.690 174.900 -0.050 0.000 1.589 186 G CA 0.182 45.250 45.100 -0.054 0.000 1.187 186 G HN 0.985 nan 8.290 nan 0.000 0.604 187 A N -0.839 121.951 122.820 -0.049 0.000 2.974 187 A HA 0.335 4.655 4.320 -0.000 0.000 0.272 187 A C 0.488 178.041 177.584 -0.051 0.000 1.343 187 A CA 0.887 52.896 52.037 -0.046 0.000 0.729 187 A CB -1.607 17.369 19.000 -0.040 0.000 1.087 187 A HN 2.596 nan 8.150 nan 0.000 0.398 188 V N 3.457 123.338 119.914 -0.054 0.000 2.448 188 V HA 0.798 4.918 4.120 -0.000 0.000 0.295 188 V C -1.872 174.186 176.094 -0.060 0.000 1.025 188 V CA -1.457 60.808 62.300 -0.059 0.000 0.859 188 V CB 1.699 33.484 31.823 -0.063 0.000 0.988 188 V HN 0.766 nan 8.190 nan 0.000 0.431 189 P HA 0.251 nan 4.420 nan 0.000 0.268 189 P C 0.263 177.521 177.300 -0.070 0.000 1.189 189 P CA 1.547 64.606 63.100 -0.068 0.000 0.771 189 P CB 0.302 31.960 31.700 -0.069 0.000 0.822 190 G N 1.749 110.504 108.800 -0.075 0.000 2.707 190 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.686 190 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.686 190 G C -3.112 171.749 174.900 -0.065 0.000 1.315 190 G CA -0.535 44.521 45.100 -0.073 0.000 0.832 190 G HN 0.648 nan 8.290 nan 0.000 0.573 191 P HA 0.294 nan 4.420 nan 0.000 0.281 191 P C -0.186 177.085 177.300 -0.048 0.000 1.281 191 P CA -0.779 62.290 63.100 -0.052 0.000 0.811 191 P CB 0.879 32.550 31.700 -0.049 0.000 1.154 192 N N -1.029 117.647 118.700 -0.040 0.000 2.518 192 N HA 0.333 5.073 4.740 -0.000 0.000 0.266 192 N C 0.980 176.470 175.510 -0.034 0.000 1.196 192 N CA 0.376 53.405 53.050 -0.034 0.000 0.947 192 N CB -0.049 38.422 38.487 -0.026 0.000 1.098 192 N HN 0.778 nan 8.380 nan 0.000 0.450 193 G N 0.631 109.411 108.800 -0.034 0.000 2.143 193 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.249 193 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.249 193 G C 0.240 175.105 174.900 -0.058 0.000 0.981 193 G CA -0.112 44.968 45.100 -0.034 0.000 0.665 193 G HN 0.840 nan 8.290 nan 0.000 0.528 194 G N -0.548 108.208 108.800 -0.072 0.000 2.379 194 G HA2 0.696 4.656 3.960 -0.000 0.000 0.327 194 G HA3 0.696 4.656 3.960 -0.000 0.000 0.327 194 G C 0.072 174.891 174.900 -0.135 0.000 1.145 194 G CA -0.398 44.646 45.100 -0.093 0.000 0.905 194 G HN 0.996 nan 8.290 nan 0.000 0.466 195 L N 2.271 123.390 121.223 -0.172 0.000 2.529 195 L HA 0.487 4.827 4.340 -0.000 0.000 0.287 195 L C 0.038 176.807 176.870 -0.169 0.000 1.241 195 L CA 0.130 54.826 54.840 -0.239 0.000 0.857 195 L CB 1.193 43.112 42.059 -0.233 0.000 1.113 195 L HN 0.651 nan 8.230 nan 0.000 0.504 196 V N 7.054 126.863 119.914 -0.174 0.000 2.781 196 V HA 0.350 4.470 4.120 -0.000 0.000 0.289 196 V C -0.638 175.406 176.094 -0.084 0.000 1.275 196 V CA -0.556 61.679 62.300 -0.109 0.000 0.936 196 V CB 1.531 33.299 31.823 -0.092 0.000 1.074 196 V HN 0.929 nan 8.190 nan 0.000 0.444 197 I N 5.570 126.106 120.570 -0.057 0.000 2.396 197 I HA 0.824 4.993 4.170 -0.000 0.000 0.292 197 I C -0.736 175.366 176.117 -0.025 0.000 0.999 197 I CA -0.382 60.907 61.300 -0.019 0.000 1.310 197 I CB 1.777 39.775 38.000 -0.003 0.000 1.404 197 I HN 0.357 nan 8.210 nan 0.000 0.496 198 V N 6.689 126.600 119.914 -0.005 0.000 2.435 198 V HA 0.605 4.725 4.120 -0.000 0.000 0.290 198 V C 0.240 176.336 176.094 0.003 0.000 1.030 198 V CA -0.538 61.725 62.300 -0.062 0.000 0.881 198 V CB 1.394 33.127 31.823 -0.150 0.000 0.983 198 V HN 0.860 nan 8.190 nan 0.000 0.445 199 R N 1.919 122.395 120.500 -0.040 0.000 2.869 199 R HA 0.515 4.855 4.340 -0.000 0.000 0.263 199 R C -0.906 175.408 176.300 0.024 0.000 1.066 199 R CA -1.034 55.088 56.100 0.036 0.000 0.960 199 R CB 1.569 31.865 30.300 -0.007 0.000 1.221 199 R HN 0.771 nan 8.270 nan 0.000 0.474 200 E N 1.381 121.639 120.200 0.098 0.000 2.316 200 E HA 0.035 4.385 4.350 -0.000 0.000 0.275 200 E C -0.190 176.425 176.600 0.026 0.000 1.029 200 E CA -0.060 56.399 56.400 0.099 0.000 0.871 200 E CB 1.105 30.872 29.700 0.112 0.000 1.022 200 E HN 0.475 nan 8.360 nan 0.000 0.418 201 T N 2.400 116.956 114.554 0.003 0.000 2.718 201 T HA 0.049 4.399 4.350 -0.000 0.000 0.377 201 T C -0.117 174.588 174.700 0.008 0.000 1.072 201 T CA 0.206 62.302 62.100 -0.007 0.000 1.065 201 T CB 0.169 69.028 68.868 -0.016 0.000 1.194 201 T HN 0.496 nan 8.240 nan 0.000 0.517 202 K N 0.360 120.763 120.400 0.005 0.000 3.301 202 K HA 0.265 4.585 4.320 -0.000 0.000 0.170 202 K C 0.240 176.844 176.600 0.008 0.000 1.061 202 K CA -0.444 55.849 56.287 0.010 0.000 0.807 202 K CB 0.936 33.442 32.500 0.010 0.000 0.889 202 K HN 0.424 nan 8.250 nan 0.000 0.564 203 K N -0.364 120.040 120.400 0.007 0.000 2.190 203 K HA 0.285 4.605 4.320 -0.000 0.000 0.202 203 K C 1.246 177.851 176.600 0.009 0.000 1.045 203 K CA 1.180 57.470 56.287 0.006 0.000 0.976 203 K CB 0.224 32.725 32.500 0.002 0.000 0.849 203 K HN 0.077 nan 8.250 nan 0.000 0.468 204 A N -0.259 122.568 122.820 0.012 0.000 1.921 204 A HA 0.779 5.099 4.320 -0.000 0.000 0.202 204 A C 0.467 178.061 177.584 0.017 0.000 1.721 204 A CA 0.489 52.534 52.037 0.013 0.000 1.025 204 A CB 0.303 19.311 19.000 0.013 0.000 1.060 204 A HN 0.575 nan 8.150 nan 0.000 0.535 205 A N 0.000 122.832 122.820 0.020 0.000 2.254 205 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 205 A CA 0.000 nan 52.037 nan 0.000 0.836 205 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486