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 3hux_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 0.000 175.853 176.300 -0.745 0.000 1.140 1 M CA 0.000 55.124 55.300 -0.294 0.000 0.988 1 M CB 0.000 32.553 32.600 -0.079 0.000 1.302 2 K N 0.507 120.258 120.400 -1.082 0.000 2.378 2 K HA 0.170 4.490 4.320 -0.000 0.000 0.250 2 K C 0.792 176.954 176.600 -0.730 0.000 1.125 2 K CA 1.004 56.508 56.287 -1.304 0.000 1.192 2 K CB -0.407 31.532 32.500 -0.935 0.000 0.751 2 K HN 0.623 nan 8.250 nan 0.000 0.502 3 G N 1.862 110.294 108.800 -0.614 0.000 2.630 3 G HA2 0.794 4.754 3.960 -0.000 0.000 0.296 3 G HA3 0.794 4.754 3.960 -0.000 0.000 0.296 3 G C -1.437 173.547 174.900 0.139 0.000 1.285 3 G CA -0.688 44.410 45.100 -0.002 0.000 0.958 3 G HN 0.477 nan 8.290 nan 0.000 0.479 4 I N -0.844 119.803 120.570 0.128 0.000 2.718 4 I HA 0.311 4.481 4.170 -0.000 0.000 0.287 4 I C -1.570 174.514 176.117 -0.055 0.000 1.645 4 I CA -0.635 60.698 61.300 0.055 0.000 1.030 4 I CB 1.515 39.592 38.000 0.129 0.000 1.470 4 I HN 0.474 nan 8.210 nan 0.000 0.455 5 L N 6.917 128.011 121.223 -0.215 0.000 2.307 5 L HA 0.948 5.288 4.340 -0.000 0.000 0.282 5 L C 0.699 177.130 176.870 -0.733 0.000 1.051 5 L CA -0.194 54.464 54.840 -0.303 0.000 0.804 5 L CB 1.024 42.978 42.059 -0.175 0.000 1.197 5 L HN 0.792 nan 8.230 nan 0.000 0.431 6 G N 1.468 110.121 108.800 -0.245 0.000 2.975 6 G HA2 0.690 4.650 3.960 -0.000 0.000 0.291 6 G HA3 0.690 4.650 3.960 -0.000 0.000 0.291 6 G C -1.397 173.728 174.900 0.376 0.000 1.334 6 G CA -0.392 44.691 45.100 -0.029 0.000 0.843 6 G HN 0.554 nan 8.290 nan 0.000 0.548 7 V N -1.725 118.356 119.914 0.278 0.000 2.686 7 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 7 V C -0.323 175.822 176.094 0.085 0.000 1.065 7 V CA -1.153 61.255 62.300 0.179 0.000 0.894 7 V CB 1.668 33.576 31.823 0.142 0.000 1.004 7 V HN 0.861 nan 8.190 nan 0.000 0.424 8 K N 3.794 124.223 120.400 0.048 0.000 2.315 8 K HA 0.217 4.537 4.320 -0.000 0.000 0.281 8 K C 0.510 177.120 176.600 0.018 0.000 1.086 8 K CA 0.605 56.904 56.287 0.019 0.000 1.042 8 K CB 1.081 33.583 32.500 0.004 0.000 0.949 8 K HN 0.825 nan 8.250 nan 0.000 0.450 9 V N 3.247 123.172 119.914 0.019 0.000 2.599 9 V HA 0.240 4.360 4.120 -0.000 0.000 0.245 9 V C 0.651 176.748 176.094 0.005 0.000 1.046 9 V CA 1.707 64.016 62.300 0.016 0.000 1.065 9 V CB 0.034 31.871 31.823 0.023 0.000 0.703 9 V HN 1.022 nan 8.190 nan 0.000 0.464 10 G N -0.054 108.745 108.800 -0.001 0.000 2.340 10 G HA2 0.390 4.350 3.960 -0.000 0.000 0.300 10 G HA3 0.390 4.350 3.960 -0.000 0.000 0.300 10 G C -1.107 173.785 174.900 -0.014 0.000 1.488 10 G CA -0.240 44.856 45.100 -0.007 0.000 0.878 10 G HN 0.627 nan 8.290 nan 0.000 0.618 11 M N -0.321 119.269 119.600 -0.018 0.000 2.644 11 M HA 0.948 5.427 4.480 -0.000 0.000 0.304 11 M C -0.065 176.218 176.300 -0.028 0.000 1.215 11 M CA -0.654 54.630 55.300 -0.026 0.000 0.871 11 M CB 2.370 34.951 32.600 -0.032 0.000 1.740 11 M HN 0.904 nan 8.290 nan 0.000 0.464 12 T N -0.977 113.553 114.554 -0.040 0.000 2.628 12 T HA 0.675 5.024 4.350 -0.000 0.000 0.274 12 T C -1.301 173.350 174.700 -0.081 0.000 1.154 12 T CA -1.196 60.876 62.100 -0.047 0.000 1.144 12 T CB 1.139 69.988 68.868 -0.032 0.000 1.734 12 T HN 1.042 nan 8.240 nan 0.000 0.449 13 R N 0.113 120.546 120.500 -0.111 0.000 2.629 13 R HA 0.814 5.154 4.340 -0.000 0.000 0.266 13 R C -1.021 175.121 176.300 -0.263 0.000 1.051 13 R CA -1.090 54.886 56.100 -0.206 0.000 0.895 13 R CB 1.308 31.443 30.300 -0.274 0.000 1.246 13 R HN 0.869 nan 8.270 nan 0.000 0.459 14 I N -2.222 118.153 120.570 -0.324 0.000 3.869 14 I HA 0.750 4.920 4.170 -0.000 0.000 0.260 14 I C -1.149 174.616 176.117 -0.586 0.000 1.160 14 I CA -1.425 59.739 61.300 -0.226 0.000 1.248 14 I CB 1.408 39.387 38.000 -0.036 0.000 1.393 14 I HN 0.471 nan 8.210 nan 0.000 0.473 15 F N -0.605 119.344 119.950 -0.003 0.000 2.601 15 F HA 0.684 5.211 4.527 -0.000 0.000 0.309 15 F C -0.585 175.213 175.800 -0.002 0.000 1.089 15 F CA -0.618 57.380 58.000 -0.002 0.000 0.940 15 F CB 2.174 41.173 39.000 -0.001 0.000 1.273 15 F HN 0.233 nan 8.300 nan 0.000 0.450 16 R N 2.158 122.759 120.500 0.168 0.000 2.605 16 R HA 0.389 4.729 4.340 -0.000 0.000 0.291 16 R C -1.432 174.919 176.300 0.086 0.000 1.226 16 R CA -0.662 55.495 56.100 0.096 0.000 0.981 16 R CB 1.627 31.956 30.300 0.047 0.000 1.215 16 R HN 0.820 nan 8.270 nan 0.000 0.428 17 D N 0.459 120.905 120.400 0.076 0.000 4.221 17 D HA -0.183 4.457 4.640 -0.000 0.000 0.154 17 D C -0.292 176.053 176.300 0.075 0.000 0.934 17 D CA 0.975 55.009 54.000 0.057 0.000 1.039 17 D CB -0.400 40.426 40.800 0.044 0.000 0.589 17 D HN 0.563 nan 8.370 nan 0.000 0.624 18 D N 1.158 121.600 120.400 0.070 0.000 2.525 18 D HA 0.168 4.808 4.640 -0.000 0.000 0.229 18 D C -0.025 176.349 176.300 0.124 0.000 1.202 18 D CA 0.047 54.096 54.000 0.082 0.000 0.828 18 D CB 0.075 40.903 40.800 0.046 0.000 1.008 18 D HN 0.312 nan 8.370 nan 0.000 0.493 19 R N -1.033 119.554 120.500 0.146 0.000 2.673 19 R HA 0.767 5.106 4.340 -0.000 0.000 0.281 19 R C -1.010 175.345 176.300 0.091 0.000 0.991 19 R CA -0.939 55.234 56.100 0.122 0.000 0.896 19 R CB 1.551 31.881 30.300 0.049 0.000 1.201 19 R HN -0.170 nan 8.270 nan 0.000 0.457 20 A N 2.428 125.226 122.820 -0.036 0.000 2.327 20 A HA 0.551 4.871 4.320 -0.000 0.000 0.283 20 A C -0.001 177.427 177.584 -0.259 0.000 1.127 20 A CA -0.611 51.165 52.037 -0.435 0.000 0.810 20 A CB 1.024 19.683 19.000 -0.568 0.000 1.066 20 A HN 0.784 nan 8.150 nan 0.000 0.492 21 V N 0.336 120.080 119.914 -0.284 0.000 2.483 21 V HA 0.619 4.739 4.120 -0.000 0.000 0.297 21 V C -2.707 173.290 176.094 -0.163 0.000 1.027 21 V CA -2.374 59.827 62.300 -0.165 0.000 0.855 21 V CB 1.698 33.455 31.823 -0.110 0.000 0.995 21 V HN 0.723 nan 8.190 nan 0.000 0.424 22 P HA 0.119 nan 4.420 nan 0.000 0.259 22 P C 0.115 177.366 177.300 -0.082 0.000 1.635 22 P CA 0.448 63.489 63.100 -0.099 0.000 1.199 22 P CB 0.697 32.352 31.700 -0.074 0.000 1.850 23 V N 1.373 121.235 119.914 -0.087 0.000 2.973 23 V HA 0.772 4.891 4.120 -0.000 0.000 0.314 23 V C -0.104 175.956 176.094 -0.057 0.000 1.066 23 V CA -0.452 61.807 62.300 -0.069 0.000 1.021 23 V CB 1.713 33.495 31.823 -0.067 0.000 1.076 23 V HN 0.387 nan 8.190 nan 0.000 0.462 24 T N 2.105 116.628 114.554 -0.051 0.000 2.861 24 T HA 0.655 5.005 4.350 -0.000 0.000 0.287 24 T C -0.878 173.799 174.700 -0.037 0.000 1.003 24 T CA -0.406 61.669 62.100 -0.041 0.000 0.977 24 T CB 1.349 70.193 68.868 -0.041 0.000 0.996 24 T HN 0.890 nan 8.240 nan 0.000 0.448 25 V N 6.141 126.040 119.914 -0.025 0.000 2.539 25 V HA 0.609 4.729 4.120 -0.000 0.000 0.292 25 V C -0.063 176.027 176.094 -0.007 0.000 1.045 25 V CA -0.734 61.556 62.300 -0.016 0.000 0.945 25 V CB 1.345 33.165 31.823 -0.005 0.000 0.993 25 V HN 0.795 nan 8.190 nan 0.000 0.464 26 I N 4.641 125.208 120.570 -0.005 0.000 2.478 26 I HA 0.308 4.478 4.170 -0.000 0.000 0.287 26 I C -0.851 175.288 176.117 0.037 0.000 1.042 26 I CA -0.757 60.551 61.300 0.014 0.000 1.067 26 I CB 2.014 40.008 38.000 -0.011 0.000 1.233 26 I HN 0.437 nan 8.210 nan 0.000 0.431 27 L N 6.968 128.241 121.223 0.083 0.000 2.401 27 L HA 0.476 4.816 4.340 -0.000 0.000 0.283 27 L C 0.573 177.539 176.870 0.161 0.000 1.151 27 L CA 0.181 55.092 54.840 0.118 0.000 0.942 27 L CB 0.435 42.579 42.059 0.142 0.000 1.283 27 L HN 0.699 nan 8.230 nan 0.000 0.442 28 A N 4.734 127.576 122.820 0.037 0.000 3.126 28 A HA 0.598 4.918 4.320 -0.000 0.000 0.268 28 A C 1.041 178.552 177.584 -0.121 0.000 1.605 28 A CA 0.004 51.962 52.037 -0.130 0.000 1.305 28 A CB -1.192 17.749 19.000 -0.099 0.000 1.160 28 A HN 0.829 nan 8.150 nan 0.000 0.609 29 G N 1.248 110.073 108.800 0.042 0.000 2.846 29 G HA2 0.277 4.237 3.960 -0.000 0.000 0.257 29 G HA3 0.277 4.237 3.960 -0.000 0.000 0.257 29 G C -2.498 172.422 174.900 0.033 0.000 1.253 29 G CA -0.727 44.465 45.100 0.154 0.000 0.918 29 G HN 0.397 nan 8.290 nan 0.000 0.597 30 P HA 0.149 nan 4.420 nan 0.000 0.260 30 P C -0.430 176.906 177.300 0.061 0.000 1.207 30 P CA 0.044 63.178 63.100 0.057 0.000 0.780 30 P CB 0.284 32.027 31.700 0.071 0.000 0.789 31 C N 8.041 127.343 119.300 0.004 0.000 2.223 31 C HA 0.291 4.751 4.460 -0.000 0.000 0.324 31 C C -2.074 172.922 174.990 0.009 0.000 1.196 31 C CA -1.638 57.382 59.018 0.003 0.000 1.628 31 C CB 0.290 27.992 27.740 -0.062 0.000 2.229 31 C HN 0.464 nan 8.230 nan 0.000 0.486 32 P HA 0.046 nan 4.420 nan 0.000 0.279 32 P C 0.070 177.358 177.300 -0.020 0.000 1.318 32 P CA 0.113 63.224 63.100 0.017 0.000 0.819 32 P CB 0.545 32.269 31.700 0.041 0.000 0.927 33 V N 6.402 126.283 119.914 -0.056 0.000 2.416 33 V HA -0.060 4.060 4.120 -0.000 0.000 0.260 33 V C 1.453 177.417 176.094 -0.216 0.000 1.018 33 V CA 0.627 62.842 62.300 -0.141 0.000 1.120 33 V CB -0.572 31.146 31.823 -0.175 0.000 1.081 33 V HN 0.427 nan 8.190 nan 0.000 0.474 34 V N 3.245 123.019 119.914 -0.233 0.000 2.548 34 V HA 0.120 4.240 4.120 -0.000 0.000 0.249 34 V C 0.710 176.364 176.094 -0.734 0.000 1.055 34 V CA 1.459 63.580 62.300 -0.298 0.000 1.065 34 V CB -0.792 30.939 31.823 -0.153 0.000 0.681 34 V HN 0.941 nan 8.190 nan 0.000 0.462 35 Q N -0.173 119.203 119.800 -0.708 0.000 2.353 35 Q HA 0.525 4.865 4.340 -0.000 0.000 0.275 35 Q C -1.088 174.562 176.000 -0.583 0.000 1.029 35 Q CA -0.771 54.513 55.803 -0.865 0.000 0.848 35 Q CB 2.385 30.824 28.738 -0.497 0.000 1.390 35 Q HN 0.482 nan 8.270 nan 0.000 0.401 36 R N 1.721 121.905 120.500 -0.526 0.000 2.589 36 R HA 0.520 4.860 4.340 -0.000 0.000 0.293 36 R C -0.920 175.238 176.300 -0.235 0.000 0.963 36 R CA -0.727 55.190 56.100 -0.305 0.000 0.905 36 R CB 1.174 31.354 30.300 -0.200 0.000 1.144 36 R HN 0.517 nan 8.270 nan 0.000 0.459 37 R N 2.502 122.834 120.500 -0.281 0.000 2.280 37 R HA 0.159 4.499 4.340 -0.000 0.000 0.326 37 R C -0.519 175.593 176.300 -0.315 0.000 1.080 37 R CA -0.405 55.479 56.100 -0.359 0.000 1.002 37 R CB 1.108 30.988 30.300 -0.699 0.000 1.136 37 R HN 0.725 nan 8.270 nan 0.000 0.509 38 T N -0.258 114.187 114.554 -0.182 0.000 2.869 38 T HA 0.227 4.577 4.350 -0.000 0.000 0.295 38 T C -1.733 172.901 174.700 -0.109 0.000 0.987 38 T CA -1.689 60.340 62.100 -0.119 0.000 1.109 38 T CB 1.642 70.478 68.868 -0.053 0.000 0.932 38 T HN 0.100 nan 8.240 nan 0.000 0.518 39 P HA -0.203 nan 4.420 nan 0.000 0.216 39 P C 1.798 179.097 177.300 -0.002 0.000 1.153 39 P CA 1.183 64.268 63.100 -0.026 0.000 0.858 39 P CB 0.091 31.788 31.700 -0.005 0.000 0.789 40 E N 0.932 121.127 120.200 -0.007 0.000 2.058 40 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 40 E C 1.500 178.106 176.600 0.010 0.000 0.997 40 E CA 1.613 58.015 56.400 0.004 0.000 0.801 40 E CB -0.865 28.837 29.700 0.002 0.000 0.746 40 E HN 0.334 nan 8.360 nan 0.000 0.450 41 K N 0.542 120.942 120.400 0.000 0.000 2.054 41 K HA 0.031 4.350 4.320 -0.000 0.000 0.207 41 K C 1.906 178.519 176.600 0.022 0.000 1.031 41 K CA 1.045 57.339 56.287 0.011 0.000 0.952 41 K CB 0.085 32.589 32.500 0.007 0.000 0.775 41 K HN 0.020 nan 8.250 nan 0.000 0.447 42 D N -0.011 120.388 120.400 -0.001 0.000 2.355 42 D HA 0.008 4.648 4.640 -0.000 0.000 0.218 42 D C 0.850 177.259 176.300 0.181 0.000 1.004 42 D CA 0.922 54.955 54.000 0.054 0.000 0.880 42 D CB 0.534 41.297 40.800 -0.062 0.000 0.911 42 D HN 0.545 nan 8.370 nan 0.000 0.528 43 G N 1.237 110.103 108.800 0.110 0.000 2.155 43 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.257 43 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.257 43 G C 0.574 175.637 174.900 0.271 0.000 0.983 43 G CA 1.096 46.295 45.100 0.165 0.000 0.676 43 G HN 0.532 nan 8.290 nan 0.000 0.528 44 Y N -4.093 116.208 120.300 0.002 0.000 2.510 44 Y HA 0.432 4.982 4.550 -0.000 0.000 0.285 44 Y C 0.490 176.393 175.900 0.004 0.000 1.089 44 Y CA 0.623 58.725 58.100 0.004 0.000 1.007 44 Y CB -0.029 38.433 38.460 0.004 0.000 1.372 44 Y HN 0.895 nan 8.280 nan 0.000 0.563 45 T N 1.060 115.368 114.554 -0.411 0.000 0.587 45 T HA 0.451 4.801 4.350 -0.000 0.000 0.769 45 T C -0.595 173.978 174.700 -0.211 0.000 0.991 45 T CA 0.181 62.130 62.100 -0.251 0.000 4.054 45 T CB -1.282 67.555 68.868 -0.051 0.000 2.290 45 T HN 1.703 nan 8.240 nan 0.000 0.397 46 A N 2.410 125.097 122.820 -0.223 0.000 2.343 46 A HA 0.763 5.083 4.320 -0.000 0.000 0.296 46 A C -1.919 175.555 177.584 -0.183 0.000 1.020 46 A CA -0.388 51.578 52.037 -0.119 0.000 0.579 46 A CB 0.900 19.876 19.000 -0.040 0.000 1.441 46 A HN 1.543 nan 8.150 nan 0.000 0.552 47 V N 0.554 120.377 119.914 -0.152 0.000 2.686 47 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 47 V C 0.294 176.301 176.094 -0.146 0.000 1.065 47 V CA -0.096 62.071 62.300 -0.221 0.000 0.894 47 V CB 1.663 33.281 31.823 -0.343 0.000 1.004 47 V HN 0.945 nan 8.190 nan 0.000 0.424 48 Q N 3.065 122.755 119.800 -0.183 0.000 2.244 48 Q HA 0.272 4.612 4.340 -0.000 0.000 0.239 48 Q C -0.328 175.611 176.000 -0.102 0.000 0.890 48 Q CA -0.566 55.161 55.803 -0.126 0.000 0.964 48 Q CB -0.032 28.613 28.738 -0.155 0.000 1.076 48 Q HN 0.695 nan 8.270 nan 0.000 0.447 49 L N 0.451 121.618 121.223 -0.092 0.000 2.781 49 L HA -0.119 4.221 4.340 -0.000 0.000 0.308 49 L C 0.997 177.866 176.870 -0.003 0.000 1.240 49 L CA 1.397 56.205 54.840 -0.054 0.000 0.873 49 L CB -0.269 41.773 42.059 -0.028 0.000 1.144 49 L HN 0.189 nan 8.230 nan 0.000 0.505 50 G N 1.906 110.720 108.800 0.022 0.000 2.491 50 G HA2 0.680 4.640 3.960 -0.000 0.000 0.327 50 G HA3 0.680 4.640 3.960 -0.000 0.000 0.327 50 G C -1.428 173.593 174.900 0.202 0.000 1.189 50 G CA -0.443 44.707 45.100 0.084 0.000 0.956 50 G HN 0.513 nan 8.290 nan 0.000 0.491 51 F N -0.490 119.463 119.950 0.005 0.000 2.686 51 F HA 0.521 5.048 4.527 -0.000 0.000 0.311 51 F C -1.042 174.764 175.800 0.010 0.000 1.128 51 F CA -1.207 56.800 58.000 0.012 0.000 0.946 51 F CB 1.612 40.622 39.000 0.016 0.000 1.336 51 F HN 0.565 nan 8.300 nan 0.000 0.457 52 L N 3.112 124.146 121.223 -0.315 0.000 2.785 52 L HA -0.132 4.208 4.340 -0.000 0.000 0.590 52 L C -2.533 174.267 176.870 -0.117 0.000 1.000 52 L CA -0.079 54.517 54.840 -0.407 0.000 1.306 52 L CB -0.973 40.804 42.059 -0.470 0.000 1.738 52 L HN 0.306 nan 8.230 nan 0.000 0.846 53 P HA 0.052 nan 4.420 nan 0.000 0.267 53 P C -0.306 176.980 177.300 -0.023 0.000 1.201 53 P CA 0.630 63.719 63.100 -0.017 0.000 0.775 53 P CB 0.417 32.111 31.700 -0.010 0.000 0.854 54 Q N 1.864 121.662 119.800 -0.003 0.000 1.775 54 Q HA -0.365 3.975 4.340 -0.000 0.000 0.455 54 Q C -0.835 175.160 176.000 -0.009 0.000 0.887 54 Q CA 1.065 56.867 55.803 -0.002 0.000 0.699 54 Q CB -1.131 27.606 28.738 -0.001 0.000 4.363 54 Q HN 0.596 nan 8.270 nan 0.000 0.756 55 N N -1.479 117.217 118.700 -0.007 0.000 7.416 55 N HA 0.099 4.839 4.740 -0.000 0.000 0.085 55 N C -3.072 172.437 175.510 -0.003 0.000 0.891 55 N CA -0.350 52.695 53.050 -0.008 0.000 1.286 55 N CB 0.649 39.131 38.487 -0.007 0.000 1.226 55 N HN 0.363 nan 8.380 nan 0.000 1.268 56 P HA -0.017 nan 4.420 nan 0.000 0.251 56 P C -0.940 176.360 177.300 0.001 0.000 1.624 56 P CA 0.615 63.715 63.100 -0.001 0.000 0.907 56 P CB -0.291 31.408 31.700 -0.002 0.000 1.867 57 K N 0.489 120.891 120.400 0.002 0.000 5.349 57 K HA -0.214 4.106 4.320 -0.000 0.000 0.360 57 K C 0.327 176.929 176.600 0.003 0.000 0.960 57 K CA 0.391 56.680 56.287 0.005 0.000 1.134 57 K CB -0.671 31.833 32.500 0.006 0.000 1.782 57 K HN 0.407 nan 8.250 nan 0.000 0.408 58 R N 0.454 120.955 120.500 0.002 0.000 2.472 58 R HA 0.092 4.432 4.340 -0.000 0.000 0.279 58 R C 1.062 177.364 176.300 0.002 0.000 0.953 58 R CA -0.178 55.922 56.100 0.000 0.000 1.088 58 R CB 0.830 31.128 30.300 -0.003 0.000 1.197 58 R HN 0.298 nan 8.270 nan 0.000 0.536 59 V N 1.215 121.133 119.914 0.005 0.000 3.781 59 V HA 0.270 4.390 4.120 -0.000 0.000 0.271 59 V C -0.201 175.899 176.094 0.010 0.000 0.951 59 V CA 0.018 62.323 62.300 0.008 0.000 0.896 59 V CB 1.183 33.013 31.823 0.012 0.000 1.224 59 V HN 0.603 nan 8.190 nan 0.000 0.403 60 N N -0.472 118.236 118.700 0.013 0.000 3.405 60 N HA 0.019 4.759 4.740 -0.000 0.000 0.381 60 N C 1.005 176.525 175.510 0.017 0.000 1.306 60 N CA -0.050 53.008 53.050 0.013 0.000 0.834 60 N CB 0.086 38.579 38.487 0.010 0.000 2.507 60 N HN 0.534 nan 8.380 nan 0.000 0.421 61 R N 1.237 121.746 120.500 0.016 0.000 2.265 61 R HA -0.153 4.187 4.340 -0.000 0.000 0.256 61 R C -1.236 175.078 176.300 0.024 0.000 1.120 61 R CA 2.691 58.803 56.100 0.019 0.000 0.956 61 R CB -1.846 28.464 30.300 0.016 0.000 0.925 61 R HN 0.582 nan 8.270 nan 0.000 0.448 62 P HA 0.051 nan 4.420 nan 0.000 0.238 62 P C 0.143 177.460 177.300 0.029 0.000 1.794 62 P CA 0.198 63.313 63.100 0.025 0.000 1.088 62 P CB 0.589 32.300 31.700 0.018 0.000 1.923 63 L N 2.444 123.689 121.223 0.037 0.000 2.249 63 L HA 0.118 4.458 4.340 -0.000 0.000 0.207 63 L C 1.400 178.303 176.870 0.055 0.000 1.090 63 L CA 0.464 55.328 54.840 0.040 0.000 0.802 63 L CB -0.311 41.772 42.059 0.040 0.000 0.947 63 L HN 0.149 nan 8.230 nan 0.000 0.453 64 K N 0.820 121.262 120.400 0.071 0.000 3.491 64 K HA -0.219 4.101 4.320 -0.000 0.000 0.271 64 K C 0.454 177.125 176.600 0.118 0.000 0.852 64 K CA 0.383 56.728 56.287 0.097 0.000 0.651 64 K CB -1.480 31.047 32.500 0.044 0.000 1.568 64 K HN 0.515 nan 8.250 nan 0.000 0.452 65 G N 0.349 109.225 108.800 0.126 0.000 3.782 65 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.288 65 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.288 65 G C 0.337 175.340 174.900 0.172 0.000 1.300 65 G CA 0.042 45.214 45.100 0.120 0.000 1.261 65 G HN 0.766 nan 8.290 nan 0.000 0.591 66 H N -0.767 118.364 119.070 0.102 0.000 2.497 66 H HA 0.330 4.886 4.556 -0.000 0.000 0.282 66 H C -0.009 175.390 175.328 0.118 0.000 1.003 66 H CA -0.199 55.910 56.048 0.102 0.000 1.307 66 H CB 0.240 30.082 29.762 0.133 0.000 1.437 66 H HN 0.258 nan 8.280 nan 0.000 0.544 67 F N -0.391 119.657 119.950 0.163 0.000 2.457 67 F HA 0.439 4.966 4.527 -0.000 0.000 0.330 67 F C 1.401 177.234 175.800 0.055 0.000 1.069 67 F CA -0.085 57.970 58.000 0.091 0.000 1.009 67 F CB 1.060 40.050 39.000 -0.015 0.000 1.276 67 F HN 0.124 nan 8.300 nan 0.000 0.492 68 A N 1.615 124.535 122.820 0.167 0.000 1.842 68 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 68 A C 1.617 179.270 177.584 0.115 0.000 1.206 68 A CA 1.788 53.884 52.037 0.097 0.000 0.630 68 A CB -0.834 18.207 19.000 0.068 0.000 0.839 68 A HN 0.733 nan 8.150 nan 0.000 0.447 69 K N 0.800 121.283 120.400 0.138 0.000 2.795 69 K HA 0.215 4.535 4.320 -0.000 0.000 0.223 69 K C 1.395 178.048 176.600 0.090 0.000 0.965 69 K CA 0.325 56.669 56.287 0.095 0.000 1.092 69 K CB -0.489 32.057 32.500 0.077 0.000 0.900 69 K HN 0.507 nan 8.250 nan 0.000 0.483 70 A N 1.531 124.415 122.820 0.106 0.000 1.948 70 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 70 A C 1.515 179.137 177.584 0.063 0.000 1.177 70 A CA 1.026 53.120 52.037 0.094 0.000 0.636 70 A CB -1.003 18.055 19.000 0.097 0.000 0.815 70 A HN 0.474 nan 8.150 nan 0.000 0.449 71 G N -0.125 108.708 108.800 0.056 0.000 2.900 71 G HA2 0.043 4.003 3.960 -0.000 0.000 0.335 71 G HA3 0.043 4.003 3.960 -0.000 0.000 0.335 71 G C 0.324 175.246 174.900 0.038 0.000 0.194 71 G CA 0.275 45.400 45.100 0.043 0.000 1.227 71 G HN 1.153 nan 8.290 nan 0.000 0.354 72 V N 2.007 121.940 119.914 0.031 0.000 5.596 72 V HA -0.243 3.877 4.120 -0.000 0.000 0.121 72 V C 1.315 177.423 176.094 0.024 0.000 0.747 72 V CA 1.552 63.867 62.300 0.025 0.000 0.524 72 V CB -1.698 30.136 31.823 0.018 0.000 0.164 72 V HN 1.143 nan 8.190 nan 0.000 0.310 73 E N 3.252 123.469 120.200 0.028 0.000 3.571 73 E HA -0.188 4.162 4.350 -0.000 0.000 0.340 73 E C -1.562 175.050 176.600 0.020 0.000 0.766 73 E CA 0.465 56.880 56.400 0.026 0.000 1.116 73 E CB 0.290 30.003 29.700 0.022 0.000 0.948 73 E HN 0.593 nan 8.360 nan 0.000 0.498 74 P HA -0.022 nan 4.420 nan 0.000 0.275 74 P C 0.205 177.503 177.300 -0.003 0.000 1.228 74 P CA -0.323 62.788 63.100 0.020 0.000 0.786 74 P CB 0.914 32.649 31.700 0.058 0.000 0.927 75 V N 4.665 124.558 119.914 -0.036 0.000 2.306 75 V HA -0.125 3.995 4.120 -0.000 0.000 0.123 75 V C 1.564 177.633 176.094 -0.041 0.000 0.760 75 V CA 0.413 62.684 62.300 -0.048 0.000 1.372 75 V CB -1.249 30.524 31.823 -0.084 0.000 0.833 75 V HN 0.587 nan 8.190 nan 0.000 0.401 76 R N 0.852 121.313 120.500 -0.065 0.000 2.853 76 R HA -0.150 4.190 4.340 -0.000 0.000 0.146 76 R C 0.325 176.628 176.300 0.006 0.000 0.365 76 R CA 0.313 56.389 56.100 -0.040 0.000 0.556 76 R CB -1.842 28.415 30.300 -0.072 0.000 1.560 76 R HN 0.394 nan 8.270 nan 0.000 0.521 77 I N -1.608 118.968 120.570 0.010 0.000 3.129 77 I HA -0.433 3.737 4.170 -0.000 0.000 0.210 77 I C 0.197 176.347 176.117 0.055 0.000 1.122 77 I CA 1.094 62.409 61.300 0.026 0.000 1.932 77 I CB -0.663 37.350 38.000 0.022 0.000 1.201 77 I HN 0.245 nan 8.210 nan 0.000 0.655 78 L N -0.869 120.381 121.223 0.045 0.000 2.393 78 L HA 0.942 5.282 4.340 -0.000 0.000 0.260 78 L C -0.743 176.149 176.870 0.037 0.000 1.002 78 L CA -0.750 54.119 54.840 0.050 0.000 0.818 78 L CB 1.941 44.011 42.059 0.020 0.000 1.369 78 L HN 0.445 nan 8.230 nan 0.000 0.412 79 R N -0.368 120.155 120.500 0.040 0.000 2.668 79 R HA 0.558 4.898 4.340 -0.000 0.000 0.272 79 R C -1.202 175.117 176.300 0.033 0.000 1.019 79 R CA -0.721 55.401 56.100 0.037 0.000 0.894 79 R CB 1.874 32.204 30.300 0.049 0.000 1.228 79 R HN 0.778 nan 8.270 nan 0.000 0.460 80 E N 2.570 122.794 120.200 0.040 0.000 2.373 80 E HA 0.229 4.579 4.350 -0.000 0.000 0.263 80 E C 0.154 176.803 176.600 0.082 0.000 1.073 80 E CA -0.351 56.077 56.400 0.047 0.000 0.894 80 E CB 0.904 30.650 29.700 0.077 0.000 1.008 80 E HN 0.296 nan 8.360 nan 0.000 0.420 81 I N 2.670 123.306 120.570 0.109 0.000 3.517 81 I HA 0.141 4.311 4.170 -0.000 0.000 0.346 81 I C 0.562 176.790 176.117 0.184 0.000 1.510 81 I CA -0.214 61.188 61.300 0.170 0.000 1.090 81 I CB -1.279 36.904 38.000 0.305 0.000 1.506 81 I HN 0.539 nan 8.210 nan 0.000 0.477 82 R N 1.800 122.394 120.500 0.155 0.000 3.596 82 R HA -0.246 4.094 4.340 -0.000 0.000 0.573 82 R C -0.263 176.136 176.300 0.166 0.000 0.241 82 R CA 1.025 57.224 56.100 0.165 0.000 1.773 82 R CB -0.701 29.673 30.300 0.123 0.000 0.930 82 R HN 0.384 nan 8.270 nan 0.000 0.597 83 D N 1.097 121.585 120.400 0.146 0.000 2.536 83 D HA 0.149 4.789 4.640 -0.000 0.000 0.260 83 D C 0.162 176.588 176.300 0.210 0.000 1.270 83 D CA 1.294 55.372 54.000 0.131 0.000 0.934 83 D CB -0.620 40.238 40.800 0.097 0.000 1.129 83 D HN 0.331 nan 8.370 nan 0.000 0.533 84 F N 2.275 122.215 119.950 -0.018 0.000 2.656 84 F HA 0.077 4.604 4.527 -0.000 0.000 0.317 84 F C -1.880 173.892 175.800 -0.046 0.000 1.016 84 F CA -0.887 57.093 58.000 -0.032 0.000 1.097 84 F CB 1.047 40.028 39.000 -0.032 0.000 1.360 84 F HN 0.079 nan 8.300 nan 0.000 0.593 85 N N 7.555 126.234 118.700 -0.035 0.000 2.576 85 N HA 0.412 5.152 4.740 -0.000 0.000 0.269 85 N C -2.908 172.436 175.510 -0.277 0.000 1.058 85 N CA -1.189 51.690 53.050 -0.285 0.000 0.860 85 N CB 2.228 40.650 38.487 -0.108 0.000 1.249 85 N HN 0.329 nan 8.380 nan 0.000 0.525 86 P HA 0.077 nan 4.420 nan 0.000 0.270 86 P C 0.760 177.989 177.300 -0.118 0.000 1.223 86 P CA -0.098 62.830 63.100 -0.286 0.000 0.785 86 P CB 0.655 32.107 31.700 -0.414 0.000 0.923 87 E N 0.945 121.119 120.200 -0.043 0.000 2.401 87 E HA 0.028 4.378 4.350 -0.000 0.000 0.199 87 E C 0.622 177.203 176.600 -0.031 0.000 1.023 87 E CA 0.438 56.823 56.400 -0.024 0.000 0.859 87 E CB -0.512 29.184 29.700 -0.007 0.000 0.780 87 E HN 0.594 nan 8.360 nan 0.000 0.523 88 G N 1.370 110.139 108.800 -0.052 0.000 2.617 88 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.686 88 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.686 88 G C -0.922 173.971 174.900 -0.012 0.000 1.214 88 G CA -0.485 44.597 45.100 -0.031 0.000 0.796 88 G HN 0.469 nan 8.290 nan 0.000 0.654 89 D N -0.271 120.136 120.400 0.012 0.000 3.478 89 D HA 0.263 4.903 4.640 -0.000 0.000 0.219 89 D C 0.339 176.644 176.300 0.008 0.000 1.143 89 D CA 3.232 57.248 54.000 0.027 0.000 1.047 89 D CB -0.924 39.896 40.800 0.033 0.000 0.820 89 D HN 2.102 nan 8.370 nan 0.000 0.393 90 T N -0.094 114.458 114.554 -0.002 0.000 0.544 90 T HA -0.027 4.323 4.350 -0.000 0.000 0.774 90 T C -0.350 174.344 174.700 -0.009 0.000 0.992 90 T CA 0.148 62.248 62.100 -0.001 0.000 4.075 90 T CB -0.341 68.535 68.868 0.014 0.000 2.302 90 T HN 0.608 nan 8.240 nan 0.000 0.398 91 V N 4.421 124.332 119.914 -0.006 0.000 2.540 91 V HA 0.904 5.024 4.120 -0.000 0.000 0.302 91 V C 0.556 176.654 176.094 0.005 0.000 1.035 91 V CA 0.034 62.341 62.300 0.011 0.000 0.873 91 V CB 2.235 34.084 31.823 0.042 0.000 0.992 91 V HN 1.247 nan 8.190 nan 0.000 0.428 92 T N 0.270 114.829 114.554 0.008 0.000 2.896 92 T HA 0.476 4.826 4.350 -0.000 0.000 0.297 92 T C 0.977 175.693 174.700 0.025 0.000 1.108 92 T CA -0.257 61.849 62.100 0.011 0.000 1.004 92 T CB 1.642 70.520 68.868 0.017 0.000 1.159 92 T HN 0.234 nan 8.240 nan 0.000 0.499 93 V N 1.197 121.139 119.914 0.046 0.000 2.313 93 V HA -0.312 3.808 4.120 -0.000 0.000 0.261 93 V C 2.543 178.698 176.094 0.102 0.000 1.096 93 V CA 2.583 64.941 62.300 0.096 0.000 1.090 93 V CB -1.311 30.553 31.823 0.070 0.000 0.683 93 V HN 1.033 nan 8.190 nan 0.000 0.452 94 E N -0.645 119.584 120.200 0.048 0.000 2.393 94 E HA -0.211 4.139 4.350 -0.000 0.000 0.201 94 E C 1.944 178.535 176.600 -0.014 0.000 1.025 94 E CA 0.990 57.408 56.400 0.029 0.000 0.856 94 E CB -0.269 29.441 29.700 0.016 0.000 0.771 94 E HN 0.572 nan 8.360 nan 0.000 0.526 95 I N 0.163 120.690 120.570 -0.073 0.000 2.335 95 I HA -0.215 3.955 4.170 -0.000 0.000 0.251 95 I C 0.568 176.455 176.117 -0.384 0.000 1.129 95 I CA 1.220 62.367 61.300 -0.256 0.000 1.402 95 I CB -0.050 37.706 38.000 -0.406 0.000 1.069 95 I HN -0.069 nan 8.210 nan 0.000 0.424 96 F N 0.523 120.454 119.950 -0.033 0.000 2.458 96 F HA 0.483 5.010 4.527 -0.000 0.000 0.330 96 F C 0.505 176.290 175.800 -0.025 0.000 1.082 96 F CA -0.737 57.240 58.000 -0.039 0.000 0.995 96 F CB 0.820 39.792 39.000 -0.046 0.000 1.170 96 F HN -0.331 nan 8.300 nan 0.000 0.478 97 K N 2.248 122.760 120.400 0.185 0.000 2.318 97 K HA 0.469 4.789 4.320 -0.000 0.000 0.249 97 K C -2.796 173.851 176.600 0.080 0.000 0.942 97 K CA -2.264 54.081 56.287 0.097 0.000 0.808 97 K CB 1.796 34.329 32.500 0.055 0.000 1.189 97 K HN 0.179 nan 8.250 nan 0.000 0.428 98 P HA 0.020 nan 4.420 nan 0.000 0.266 98 P C 0.610 177.922 177.300 0.021 0.000 1.195 98 P CA 1.010 64.125 63.100 0.025 0.000 0.768 98 P CB 0.422 32.133 31.700 0.019 0.000 0.838 99 G N 0.951 109.756 108.800 0.009 0.000 2.176 99 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.232 99 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.232 99 G C 0.176 175.081 174.900 0.009 0.000 0.986 99 G CA -0.265 44.839 45.100 0.007 0.000 0.643 99 G HN 0.564 nan 8.290 nan 0.000 0.522 100 E N 0.319 120.530 120.200 0.018 0.000 2.318 100 E HA 0.605 4.955 4.350 -0.000 0.000 0.265 100 E C 0.382 176.977 176.600 -0.008 0.000 1.069 100 E CA -0.865 55.554 56.400 0.031 0.000 0.893 100 E CB 0.515 30.275 29.700 0.100 0.000 1.076 100 E HN 0.163 nan 8.360 nan 0.000 0.414 101 R N 0.906 121.404 120.500 -0.004 0.000 2.668 101 R HA 0.527 4.867 4.340 -0.000 0.000 0.279 101 R C -0.417 175.850 176.300 -0.056 0.000 0.976 101 R CA -0.701 55.378 56.100 -0.035 0.000 0.978 101 R CB 1.170 31.459 30.300 -0.019 0.000 1.133 101 R HN 0.445 nan 8.270 nan 0.000 0.484 102 V N -2.297 117.557 119.914 -0.101 0.000 3.181 102 V HA 0.647 4.767 4.120 -0.000 0.000 0.307 102 V C -1.382 174.655 176.094 -0.095 0.000 1.310 102 V CA -1.062 61.157 62.300 -0.135 0.000 1.067 102 V CB 2.893 34.517 31.823 -0.333 0.000 1.081 102 V HN 0.529 nan 8.190 nan 0.000 0.453 103 D N 0.539 120.887 120.400 -0.087 0.000 2.686 103 D HA 0.629 5.269 4.640 -0.000 0.000 0.249 103 D C -0.812 175.450 176.300 -0.062 0.000 1.260 103 D CA -0.091 53.874 54.000 -0.057 0.000 0.910 103 D CB 1.974 42.757 40.800 -0.029 0.000 1.323 103 D HN 0.620 nan 8.370 nan 0.000 0.561 104 V N 1.836 121.712 119.914 -0.063 0.000 2.439 104 V HA 0.522 4.642 4.120 -0.000 0.000 0.282 104 V C 0.379 176.454 176.094 -0.032 0.000 1.039 104 V CA -0.298 61.969 62.300 -0.055 0.000 0.913 104 V CB 1.691 33.477 31.823 -0.063 0.000 0.983 104 V HN 0.496 nan 8.190 nan 0.000 0.460 105 T N 3.894 118.437 114.554 -0.019 0.000 2.791 105 T HA 0.730 5.080 4.350 -0.000 0.000 0.288 105 T C 0.299 174.996 174.700 -0.005 0.000 0.999 105 T CA -0.301 61.793 62.100 -0.009 0.000 0.952 105 T CB 1.381 70.249 68.868 0.001 0.000 0.938 105 T HN 1.044 nan 8.240 nan 0.000 0.444 106 G N 1.391 110.184 108.800 -0.012 0.000 2.766 106 G HA2 0.654 4.614 3.960 -0.000 0.000 0.288 106 G HA3 0.654 4.614 3.960 -0.000 0.000 0.288 106 G C -0.771 174.116 174.900 -0.022 0.000 1.408 106 G CA -0.882 44.212 45.100 -0.010 0.000 0.852 106 G HN 0.588 nan 8.290 nan 0.000 0.487 107 T N -0.219 114.320 114.554 -0.024 0.000 2.738 107 T HA 0.517 4.867 4.350 -0.000 0.000 0.298 107 T C 0.842 175.503 174.700 -0.065 0.000 0.962 107 T CA -0.129 61.947 62.100 -0.040 0.000 0.972 107 T CB 0.748 69.599 68.868 -0.028 0.000 0.928 107 T HN 1.104 nan 8.240 nan 0.000 0.474 108 S N 3.448 119.092 115.700 -0.094 0.000 2.559 108 S HA 0.067 4.537 4.470 -0.000 0.000 0.282 108 S C 0.195 174.708 174.600 -0.146 0.000 1.336 108 S CA -0.681 57.442 58.200 -0.129 0.000 1.037 108 S CB 0.003 63.091 63.200 -0.188 0.000 0.853 108 S HN 0.682 nan 8.310 nan 0.000 0.523 109 K N 1.716 122.034 120.400 -0.137 0.000 2.453 109 K HA 0.113 4.433 4.320 -0.000 0.000 0.280 109 K C 0.815 177.303 176.600 -0.186 0.000 1.045 109 K CA 0.528 56.740 56.287 -0.125 0.000 1.059 109 K CB -0.058 32.386 32.500 -0.095 0.000 0.901 109 K HN 0.794 nan 8.250 nan 0.000 0.475 110 G N 3.233 111.937 108.800 -0.160 0.000 2.428 110 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.293 110 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.293 110 G C 0.450 175.253 174.900 -0.161 0.000 1.059 110 G CA -0.380 44.596 45.100 -0.206 0.000 1.194 110 G HN 0.620 nan 8.290 nan 0.000 0.435 111 R N 2.250 122.631 120.500 -0.198 0.000 2.340 111 R HA 0.181 4.521 4.340 -0.000 0.000 0.215 111 R C 1.891 178.193 176.300 0.002 0.000 1.017 111 R CA 0.619 56.688 56.100 -0.053 0.000 1.111 111 R CB -0.211 30.135 30.300 0.075 0.000 1.049 111 R HN 0.861 nan 8.270 nan 0.000 0.490 112 G N 1.261 110.031 108.800 -0.049 0.000 2.622 112 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.272 112 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.272 112 G C -0.222 174.754 174.900 0.127 0.000 1.308 112 G CA -0.299 44.829 45.100 0.047 0.000 0.919 112 G HN 0.422 nan 8.290 nan 0.000 0.565 113 F N 1.899 121.874 119.950 0.041 0.000 2.518 113 F HA 0.435 4.962 4.527 -0.000 0.000 0.375 113 F C 0.975 176.782 175.800 0.012 0.000 1.097 113 F CA 0.154 58.181 58.000 0.045 0.000 1.108 113 F CB -0.274 38.752 39.000 0.044 0.000 1.078 113 F HN 0.792 nan 8.300 nan 0.000 0.564 114 A N 5.175 128.185 122.820 0.317 0.000 2.337 114 A HA 0.680 5.000 4.320 -0.000 0.000 0.329 114 A C 0.129 177.781 177.584 0.114 0.000 1.146 114 A CA -0.182 51.952 52.037 0.162 0.000 0.800 114 A CB 0.897 19.926 19.000 0.049 0.000 1.220 114 A HN 0.871 nan 8.150 nan 0.000 0.472 115 G N -0.302 108.530 108.800 0.052 0.000 2.634 115 G HA2 0.458 4.418 3.960 -0.000 0.000 0.255 115 G HA3 0.458 4.418 3.960 -0.000 0.000 0.255 115 G C 0.216 175.039 174.900 -0.128 0.000 1.205 115 G CA 0.037 45.148 45.100 0.017 0.000 0.884 115 G HN 1.487 nan 8.290 nan 0.000 0.549 116 V N 2.706 122.543 119.914 -0.128 0.000 2.740 116 V HA 0.386 4.506 4.120 -0.000 0.000 0.303 116 V C 0.764 176.720 176.094 -0.230 0.000 1.054 116 V CA 0.905 63.037 62.300 -0.279 0.000 1.106 116 V CB 0.547 32.102 31.823 -0.447 0.000 0.957 116 V HN 1.257 nan 8.190 nan 0.000 0.486 117 M N 4.827 124.298 119.600 -0.215 0.000 2.761 117 M HA -0.147 4.333 4.480 -0.000 0.000 0.204 117 M C -0.056 176.185 176.300 -0.099 0.000 0.804 117 M CA 1.604 56.884 55.300 -0.033 0.000 0.674 117 M CB -1.366 31.260 32.600 0.042 0.000 1.963 117 M HN 1.066 nan 8.290 nan 0.000 0.794 118 K N -0.830 119.442 120.400 -0.213 0.000 2.712 118 K HA 0.072 4.392 4.320 -0.000 0.000 0.256 118 K C 0.984 177.167 176.600 -0.695 0.000 2.887 118 K CA 0.026 56.122 56.287 -0.318 0.000 1.499 118 K CB -0.287 32.051 32.500 -0.270 0.000 3.115 118 K HN 0.365 nan 8.250 nan 0.000 0.319 119 R N -0.011 119.903 120.500 -0.977 0.000 2.117 119 R HA -0.112 4.228 4.340 -0.000 0.000 0.243 119 R C 0.926 176.353 176.300 -1.455 0.000 1.143 119 R CA 2.388 57.494 56.100 -1.656 0.000 0.968 119 R CB -0.078 29.371 30.300 -1.418 0.000 0.863 119 R HN 0.446 nan 8.270 nan 0.000 0.444 120 W N -1.743 119.367 121.300 -0.317 0.000 2.555 120 W HA 0.206 4.866 4.660 -0.000 0.000 0.324 120 W C -0.073 176.501 176.519 0.093 0.000 0.973 120 W CA -0.650 56.633 57.345 -0.104 0.000 1.481 120 W CB 0.489 29.860 29.460 -0.149 0.000 1.064 120 W HN 0.073 nan 8.180 nan 0.000 0.543 121 N N -0.363 118.461 118.700 0.207 0.000 2.815 121 N HA -0.192 4.548 4.740 -0.000 0.000 0.249 121 N C -0.543 175.196 175.510 0.383 0.000 1.114 121 N CA 0.679 53.867 53.050 0.229 0.000 0.717 121 N CB -2.107 36.495 38.487 0.192 0.000 1.074 121 N HN -0.064 nan 8.380 nan 0.000 0.555 122 F N 0.356 120.371 119.950 0.107 0.000 2.435 122 F HA 0.444 4.971 4.527 -0.000 0.000 0.316 122 F C 1.881 177.721 175.800 0.066 0.000 1.220 122 F CA -0.442 57.611 58.000 0.088 0.000 1.241 122 F CB 0.161 39.221 39.000 0.100 0.000 1.234 122 F HN 0.116 nan 8.300 nan 0.000 0.569 123 A N 0.807 123.773 122.820 0.244 0.000 2.275 123 A HA 0.441 4.761 4.320 -0.000 0.000 0.212 123 A C 1.452 179.128 177.584 0.153 0.000 1.201 123 A CA 0.528 52.653 52.037 0.146 0.000 0.843 123 A CB -1.289 17.758 19.000 0.079 0.000 0.873 123 A HN 1.162 nan 8.150 nan 0.000 0.492 124 G N -0.609 108.318 108.800 0.212 0.000 2.614 124 G HA2 0.073 4.033 3.960 -0.000 0.000 0.303 124 G HA3 0.073 4.033 3.960 -0.000 0.000 0.303 124 G C 0.637 175.624 174.900 0.144 0.000 1.270 124 G CA 0.197 45.407 45.100 0.183 0.000 0.988 124 G HN 1.607 nan 8.290 nan 0.000 0.551 125 G N -1.169 107.709 108.800 0.130 0.000 3.042 125 G HA2 0.763 4.723 3.960 -0.000 0.000 0.278 125 G HA3 0.763 4.723 3.960 -0.000 0.000 0.278 125 G C -3.075 171.908 174.900 0.137 0.000 1.371 125 G CA -0.394 44.775 45.100 0.114 0.000 1.009 125 G HN 0.697 nan 8.290 nan 0.000 0.523 126 P HA 0.244 nan 4.420 nan 0.000 0.275 126 P C -0.531 176.908 177.300 0.231 0.000 1.228 126 P CA -0.251 62.942 63.100 0.156 0.000 0.786 126 P CB 0.939 32.731 31.700 0.153 0.000 0.927 127 D N 0.051 120.527 120.400 0.126 0.000 2.370 127 D HA 0.125 4.765 4.640 -0.000 0.000 0.230 127 D C 0.573 176.867 176.300 -0.010 0.000 1.143 127 D CA 0.616 54.594 54.000 -0.036 0.000 0.834 127 D CB 0.306 41.029 40.800 -0.127 0.000 0.944 127 D HN 0.236 nan 8.370 nan 0.000 0.504 128 S N -1.195 114.590 115.700 0.141 0.000 2.862 128 S HA 0.165 4.635 4.470 -0.000 0.000 0.300 128 S C -1.303 173.402 174.600 0.176 0.000 1.240 128 S CA -0.581 57.672 58.200 0.088 0.000 1.025 128 S CB 0.089 63.267 63.200 -0.035 0.000 1.340 128 S HN 0.199 nan 8.310 nan 0.000 0.544 129 H N 0.655 119.756 119.070 0.053 0.000 2.499 129 H HA -0.084 4.472 4.556 -0.000 0.000 0.321 129 H C 1.162 176.523 175.328 0.054 0.000 1.026 129 H CA 1.645 57.720 56.048 0.045 0.000 1.077 129 H CB -1.595 28.188 29.762 0.036 0.000 1.612 129 H HN 1.753 nan 8.280 nan 0.000 0.374 130 G N -0.620 108.249 108.800 0.115 0.000 2.186 130 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.266 130 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.266 130 G C 0.705 175.676 174.900 0.118 0.000 0.982 130 G CA 0.355 45.517 45.100 0.104 0.000 0.670 130 G HN 1.418 nan 8.290 nan 0.000 0.533 131 A N 0.284 123.189 122.820 0.142 0.000 2.526 131 A HA 0.454 4.774 4.320 -0.000 0.000 0.267 131 A C 1.103 178.697 177.584 0.017 0.000 1.095 131 A CA 1.109 53.199 52.037 0.087 0.000 0.775 131 A CB -0.090 19.012 19.000 0.169 0.000 1.036 131 A HN 0.637 nan 8.150 nan 0.000 0.510 132 H N 2.470 121.459 119.070 -0.136 0.000 2.435 132 H HA 0.098 4.654 4.556 -0.000 0.000 0.309 132 H C 0.140 175.287 175.328 -0.302 0.000 1.041 132 H CA 1.518 57.475 56.048 -0.151 0.000 1.277 132 H CB 0.244 29.949 29.762 -0.096 0.000 1.455 132 H HN 0.628 nan 8.280 nan 0.000 0.581 133 K N 0.763 120.875 120.400 -0.481 0.000 3.239 133 K HA 0.149 4.469 4.320 -0.000 0.000 0.204 133 K C -0.601 175.635 176.600 -0.607 0.000 1.126 133 K CA -0.070 55.871 56.287 -0.577 0.000 0.948 133 K CB 0.708 32.917 32.500 -0.485 0.000 0.818 133 K HN 0.278 nan 8.250 nan 0.000 0.480 134 I N -3.750 116.453 120.570 -0.612 0.000 4.102 134 I HA 0.178 4.348 4.170 -0.000 0.000 0.325 134 I C 1.031 176.988 176.117 -0.267 0.000 1.471 134 I CA -0.186 60.797 61.300 -0.528 0.000 1.133 134 I CB -0.551 37.319 38.000 -0.217 0.000 1.184 134 I HN 0.099 nan 8.210 nan 0.000 0.451 135 H N 2.630 121.630 119.070 -0.117 0.000 2.478 135 H HA -0.096 4.460 4.556 -0.000 0.000 0.294 135 H C 0.867 176.195 175.328 -0.000 0.000 1.125 135 H CA 1.745 57.769 56.048 -0.039 0.000 1.225 135 H CB -0.165 29.571 29.762 -0.044 0.000 1.360 135 H HN 0.521 nan 8.280 nan 0.000 0.519 136 R N -0.288 120.265 120.500 0.089 0.000 2.616 136 R HA 0.205 4.545 4.340 -0.000 0.000 0.427 136 R C -0.021 176.424 176.300 0.241 0.000 1.030 136 R CA -0.119 56.065 56.100 0.141 0.000 1.133 136 R CB 0.847 31.219 30.300 0.120 0.000 1.444 136 R HN 0.402 nan 8.270 nan 0.000 0.578 137 H N 1.128 120.235 119.070 0.062 0.000 2.437 137 H HA 0.209 4.765 4.556 -0.000 0.000 0.338 137 H C -1.674 173.727 175.328 0.122 0.000 1.495 137 H CA -2.091 53.996 56.048 0.066 0.000 1.453 137 H CB 1.233 31.020 29.762 0.042 0.000 1.707 137 H HN -0.074 nan 8.280 nan 0.000 0.655 138 P HA 0.158 nan 4.420 nan 0.000 0.269 138 P C 0.500 177.935 177.300 0.225 0.000 1.857 138 P CA 0.209 63.487 63.100 0.297 0.000 1.213 138 P CB 0.313 32.154 31.700 0.235 0.000 1.702 139 G N 1.596 110.502 108.800 0.175 0.000 2.578 139 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.313 139 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.313 139 G C 0.058 175.006 174.900 0.080 0.000 1.324 139 G CA 0.164 45.330 45.100 0.108 0.000 0.955 139 G HN 0.560 nan 8.290 nan 0.000 0.541 140 S N -0.397 115.331 115.700 0.047 0.000 2.580 140 S HA 0.458 4.928 4.470 -0.000 0.000 0.274 140 S C 1.551 176.164 174.600 0.022 0.000 1.329 140 S CA 0.229 58.444 58.200 0.025 0.000 1.036 140 S CB 0.415 63.620 63.200 0.008 0.000 0.919 140 S HN 1.395 nan 8.310 nan 0.000 0.515 141 I N 1.201 121.770 120.570 -0.001 0.000 4.082 141 I HA 0.586 4.756 4.170 -0.000 0.000 0.337 141 I C 0.615 176.681 176.117 -0.085 0.000 1.352 141 I CA -0.455 60.836 61.300 -0.016 0.000 1.097 141 I CB -0.036 37.957 38.000 -0.012 0.000 1.048 141 I HN 0.615 nan 8.210 nan 0.000 0.393 142 G N 0.617 109.365 108.800 -0.087 0.000 2.619 142 G HA2 0.353 4.313 3.960 -0.000 0.000 0.305 142 G HA3 0.353 4.313 3.960 -0.000 0.000 0.305 142 G C -1.372 173.475 174.900 -0.088 0.000 1.330 142 G CA -0.649 44.360 45.100 -0.152 0.000 0.789 142 G HN 0.204 nan 8.290 nan 0.000 0.487 143 N N -1.217 117.426 118.700 -0.094 0.000 2.525 143 N HA 0.453 5.193 4.740 -0.000 0.000 0.270 143 N C 1.107 176.597 175.510 -0.034 0.000 1.324 143 N CA -0.555 52.472 53.050 -0.038 0.000 0.849 143 N CB 0.409 38.889 38.487 -0.013 0.000 1.130 143 N HN 0.249 nan 8.380 nan 0.000 0.417 144 R N 0.386 120.872 120.500 -0.023 0.000 2.642 144 R HA 0.317 4.657 4.340 -0.000 0.000 0.103 144 R C 0.923 177.211 176.300 -0.020 0.000 1.144 144 R CA -0.179 55.909 56.100 -0.019 0.000 0.955 144 R CB -0.604 29.690 30.300 -0.010 0.000 0.817 144 R HN 0.089 nan 8.270 nan 0.000 0.381 145 K N 1.399 121.792 120.400 -0.011 0.000 2.365 145 K HA 0.011 4.331 4.320 -0.000 0.000 0.199 145 K C 0.013 176.609 176.600 -0.006 0.000 1.045 145 K CA 0.771 57.052 56.287 -0.009 0.000 0.962 145 K CB -0.086 32.411 32.500 -0.005 0.000 0.759 145 K HN 0.588 nan 8.250 nan 0.000 0.469 146 T N -1.393 113.160 114.554 -0.002 0.000 2.881 146 T HA 0.325 4.675 4.350 -0.000 0.000 0.291 146 T C -1.749 172.960 174.700 0.015 0.000 0.990 146 T CA -1.601 60.504 62.100 0.008 0.000 0.976 146 T CB 2.322 71.199 68.868 0.015 0.000 0.970 146 T HN -0.171 nan 8.240 nan 0.000 0.438 147 P HA 0.139 nan 4.420 nan 0.000 0.217 147 P C 1.105 178.399 177.300 -0.011 0.000 1.151 147 P CA 1.374 64.486 63.100 0.019 0.000 0.828 147 P CB -0.362 31.365 31.700 0.045 0.000 0.788 148 G N 1.004 109.780 108.800 -0.039 0.000 2.255 148 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.239 148 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.239 148 G C 0.010 174.878 174.900 -0.052 0.000 1.083 148 G CA 0.079 45.154 45.100 -0.041 0.000 0.826 148 G HN 0.748 nan 8.290 nan 0.000 0.493 149 R N -2.912 117.533 120.500 -0.091 0.000 2.944 149 R HA 0.731 5.071 4.340 -0.000 0.000 0.270 149 R C -1.111 175.076 176.300 -0.188 0.000 0.989 149 R CA -0.698 55.344 56.100 -0.097 0.000 0.853 149 R CB 0.656 30.922 30.300 -0.058 0.000 1.430 149 R HN 0.632 nan 8.270 nan 0.000 0.450 150 V N 0.475 120.287 119.914 -0.171 0.000 2.604 150 V HA 0.467 4.587 4.120 -0.000 0.000 0.305 150 V C -0.761 175.221 176.094 -0.186 0.000 1.043 150 V CA -1.091 61.054 62.300 -0.259 0.000 0.888 150 V CB 1.108 32.846 31.823 -0.141 0.000 0.995 150 V HN 0.518 nan 8.190 nan 0.000 0.429 151 Y N 1.944 122.235 120.300 -0.015 0.000 2.702 151 Y HA 0.094 4.644 4.550 -0.000 0.000 0.336 151 Y C 1.539 177.427 175.900 -0.020 0.000 1.235 151 Y CA -0.243 57.845 58.100 -0.020 0.000 1.492 151 Y CB 0.201 38.644 38.460 -0.029 0.000 1.308 151 Y HN 0.644 nan 8.280 nan 0.000 0.589 152 K N 1.865 122.357 120.400 0.153 0.000 2.281 152 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 152 K C 1.836 178.471 176.600 0.057 0.000 1.046 152 K CA 1.506 57.838 56.287 0.075 0.000 0.938 152 K CB -0.521 32.012 32.500 0.055 0.000 0.737 152 K HN 0.941 nan 8.250 nan 0.000 0.458 153 G N -0.550 108.291 108.800 0.068 0.000 2.744 153 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.211 153 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.211 153 G C -0.099 174.793 174.900 -0.014 0.000 1.146 153 G CA -0.307 44.803 45.100 0.017 0.000 0.787 153 G HN 0.265 nan 8.290 nan 0.000 0.534 154 K N 1.726 122.143 120.400 0.028 0.000 2.441 154 K HA -0.172 4.148 4.320 -0.000 0.000 0.256 154 K C 0.097 176.654 176.600 -0.070 0.000 1.051 154 K CA 0.600 56.887 56.287 -0.001 0.000 1.154 154 K CB -0.068 32.438 32.500 0.010 0.000 0.768 154 K HN 0.214 nan 8.250 nan 0.000 0.482 155 K N 4.896 125.192 120.400 -0.172 0.000 2.322 155 K HA 0.247 4.567 4.320 -0.000 0.000 0.283 155 K C 0.106 176.651 176.600 -0.092 0.000 1.042 155 K CA 0.114 56.148 56.287 -0.420 0.000 0.958 155 K CB 0.751 32.636 32.500 -1.027 0.000 0.984 155 K HN 0.518 nan 8.250 nan 0.000 0.473 156 M N 0.698 120.389 119.600 0.152 0.000 3.372 156 M HA 0.428 4.908 4.480 -0.000 0.000 0.292 156 M C -1.054 175.360 176.300 0.191 0.000 1.391 156 M CA -0.959 54.420 55.300 0.132 0.000 0.786 156 M CB 1.574 34.219 32.600 0.075 0.000 1.798 156 M HN 0.619 nan 8.290 nan 0.000 0.442 157 A N 0.135 123.018 122.820 0.105 0.000 2.286 157 A HA 0.884 5.204 4.320 -0.000 0.000 0.286 157 A C -0.034 177.480 177.584 -0.118 0.000 1.097 157 A CA 0.117 52.218 52.037 0.108 0.000 0.821 157 A CB 0.398 19.598 19.000 0.332 0.000 1.076 157 A HN 1.097 nan 8.150 nan 0.000 0.490 158 G N -0.645 107.911 108.800 -0.407 0.000 2.312 158 G HA2 0.434 4.394 3.960 -0.000 0.000 0.322 158 G HA3 0.434 4.394 3.960 -0.000 0.000 0.322 158 G C -0.425 174.245 174.900 -0.384 0.000 1.645 158 G CA -0.097 44.424 45.100 -0.965 0.000 0.919 158 G HN 2.193 nan 8.290 nan 0.000 0.699 159 H N -0.045 118.752 119.070 -0.456 0.000 1.499 159 H HA -0.134 4.422 4.556 -0.000 0.000 0.315 159 H C -0.324 174.969 175.328 -0.059 0.000 0.736 159 H CA 1.969 57.924 56.048 -0.154 0.000 1.074 159 H CB -0.715 28.966 29.762 -0.136 0.000 1.422 159 H HN 0.964 nan 8.280 nan 0.000 0.224 160 Y N 5.164 125.269 120.300 -0.326 0.000 2.334 160 Y HA 0.524 5.074 4.550 -0.000 0.000 0.336 160 Y C 0.500 176.194 175.900 -0.344 0.000 0.960 160 Y CA 0.441 58.342 58.100 -0.331 0.000 1.164 160 Y CB 0.578 38.852 38.460 -0.310 0.000 1.155 160 Y HN 0.995 nan 8.280 nan 0.000 0.478 161 G N 2.993 111.308 108.800 -0.808 0.000 2.434 161 G HA2 0.357 4.317 3.960 -0.000 0.000 0.671 161 G HA3 0.357 4.317 3.960 -0.000 0.000 0.671 161 G C 0.212 174.820 174.900 -0.487 0.000 1.280 161 G CA -0.150 44.505 45.100 -0.742 0.000 0.975 161 G HN 1.802 nan 8.290 nan 0.000 0.510 162 A N -1.543 121.083 122.820 -0.323 0.000 3.420 162 A HA -0.129 4.191 4.320 -0.000 0.000 0.269 162 A C 0.934 178.453 177.584 -0.109 0.000 1.122 162 A CA 3.229 55.157 52.037 -0.181 0.000 1.023 162 A CB -2.088 16.819 19.000 -0.154 0.000 1.099 162 A HN 2.404 nan 8.150 nan 0.000 0.860 163 E N 0.135 120.246 120.200 -0.149 0.000 2.313 163 E HA 0.439 4.789 4.350 -0.000 0.000 0.272 163 E C 0.196 176.758 176.600 -0.062 0.000 1.038 163 E CA -0.482 55.876 56.400 -0.071 0.000 0.863 163 E CB 0.649 30.307 29.700 -0.071 0.000 1.060 163 E HN 0.599 nan 8.360 nan 0.000 0.402 164 R N 1.552 122.036 120.500 -0.027 0.000 2.538 164 R HA 0.183 4.523 4.340 -0.000 0.000 0.282 164 R C -1.035 175.249 176.300 -0.027 0.000 1.009 164 R CA -0.060 56.028 56.100 -0.021 0.000 1.063 164 R CB 0.397 30.694 30.300 -0.005 0.000 0.945 164 R HN 0.388 nan 8.270 nan 0.000 0.414 165 V N 3.303 123.199 119.914 -0.030 0.000 2.962 165 V HA 0.517 4.637 4.120 -0.000 0.000 0.313 165 V C -0.635 175.447 176.094 -0.020 0.000 1.099 165 V CA -0.808 61.475 62.300 -0.028 0.000 0.971 165 V CB 2.741 34.537 31.823 -0.046 0.000 1.028 165 V HN 0.933 nan 8.190 nan 0.000 0.430 166 T N 2.023 116.568 114.554 -0.015 0.000 2.991 166 T HA 0.452 4.802 4.350 -0.000 0.000 0.303 166 T C -1.134 173.557 174.700 -0.015 0.000 1.015 166 T CA -0.288 61.803 62.100 -0.014 0.000 1.007 166 T CB 1.757 70.620 68.868 -0.008 0.000 1.034 166 T HN 0.575 nan 8.240 nan 0.000 0.446 167 V N 5.528 125.429 119.914 -0.021 0.000 2.532 167 V HA 0.692 4.811 4.120 -0.000 0.000 0.295 167 V C -0.388 175.691 176.094 -0.025 0.000 1.041 167 V CA -0.593 61.695 62.300 -0.021 0.000 0.926 167 V CB 1.294 33.102 31.823 -0.026 0.000 0.992 167 V HN 0.886 nan 8.190 nan 0.000 0.457 168 M N 3.870 123.458 119.600 -0.021 0.000 2.823 168 M HA 0.454 4.934 4.480 -0.000 0.000 0.282 168 M C 0.726 177.008 176.300 -0.029 0.000 1.177 168 M CA -0.658 54.627 55.300 -0.023 0.000 0.871 168 M CB 0.565 33.157 32.600 -0.014 0.000 1.595 168 M HN 0.750 nan 8.290 nan 0.000 0.524 169 N N 0.965 119.648 118.700 -0.029 0.000 2.702 169 N HA -0.177 4.563 4.740 -0.000 0.000 0.261 169 N C -1.632 173.853 175.510 -0.042 0.000 0.965 169 N CA 0.074 53.105 53.050 -0.031 0.000 0.795 169 N CB -0.748 37.727 38.487 -0.020 0.000 0.909 169 N HN 0.350 nan 8.380 nan 0.000 0.546 170 L N 1.032 122.219 121.223 -0.060 0.000 2.319 170 L HA 0.253 4.593 4.340 -0.000 0.000 0.280 170 L C 0.796 177.615 176.870 -0.084 0.000 1.099 170 L CA 0.095 54.892 54.840 -0.072 0.000 0.828 170 L CB 0.987 42.992 42.059 -0.089 0.000 1.150 170 L HN 0.227 nan 8.230 nan 0.000 0.442 171 E N 3.030 123.189 120.200 -0.068 0.000 2.354 171 E HA 0.231 4.581 4.350 -0.000 0.000 0.269 171 E C -1.150 175.400 176.600 -0.083 0.000 1.036 171 E CA -0.582 55.779 56.400 -0.065 0.000 0.876 171 E CB 0.979 30.652 29.700 -0.045 0.000 1.009 171 E HN 0.386 nan 8.360 nan 0.000 0.416 172 V N 5.078 124.942 119.914 -0.084 0.000 2.385 172 V HA 0.130 4.250 4.120 -0.000 0.000 0.269 172 V C 0.002 176.065 176.094 -0.051 0.000 1.043 172 V CA -0.614 61.630 62.300 -0.093 0.000 0.906 172 V CB 1.155 32.914 31.823 -0.106 0.000 0.995 172 V HN 0.478 nan 8.190 nan 0.000 0.467 173 V N 3.947 123.831 119.914 -0.049 0.000 2.205 173 V HA 0.529 4.649 4.120 -0.000 0.000 0.263 173 V C -0.250 175.832 176.094 -0.021 0.000 1.138 173 V CA -0.204 62.077 62.300 -0.031 0.000 1.059 173 V CB -0.353 31.448 31.823 -0.036 0.000 1.232 173 V HN 1.097 nan 8.190 nan 0.000 0.469 174 D N 2.105 122.499 120.400 -0.010 0.000 10.538 174 D HA -0.089 4.551 4.640 -0.000 0.000 0.332 174 D C -0.996 175.306 176.300 0.003 0.000 3.156 174 D CA 0.587 54.588 54.000 0.001 0.000 2.703 174 D CB 0.164 40.965 40.800 0.002 0.000 1.270 174 D HN 1.074 nan 8.370 nan 0.000 0.954 175 V N -0.192 119.732 119.914 0.017 0.000 2.671 175 V HA 0.632 4.752 4.120 -0.000 0.000 0.292 175 V C 0.044 176.155 176.094 0.028 0.000 1.115 175 V CA -0.828 61.488 62.300 0.027 0.000 0.918 175 V CB 1.261 33.114 31.823 0.051 0.000 1.036 175 V HN 0.511 nan 8.190 nan 0.000 0.445 176 I N 8.331 128.916 120.570 0.025 0.000 2.257 176 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 176 I C -0.667 175.468 176.117 0.030 0.000 1.137 176 I CA -1.733 59.583 61.300 0.025 0.000 1.255 176 I CB 1.269 39.283 38.000 0.023 0.000 1.485 176 I HN 0.485 nan 8.210 nan 0.000 0.534 177 P HA -0.267 nan 4.420 nan 0.000 0.216 177 P C 1.374 178.692 177.300 0.029 0.000 1.150 177 P CA 1.373 64.492 63.100 0.032 0.000 0.843 177 P CB 0.440 32.157 31.700 0.029 0.000 0.787 178 E N 0.117 120.333 120.200 0.026 0.000 2.333 178 E HA -0.213 4.137 4.350 -0.000 0.000 0.200 178 E C 1.674 178.291 176.600 0.028 0.000 1.010 178 E CA 1.386 57.801 56.400 0.025 0.000 0.841 178 E CB -0.392 29.321 29.700 0.022 0.000 0.757 178 E HN 0.120 nan 8.360 nan 0.000 0.508 179 E N -1.128 119.091 120.200 0.031 0.000 2.606 179 E HA 0.180 4.530 4.350 -0.000 0.000 0.224 179 E C -0.246 176.380 176.600 0.043 0.000 0.930 179 E CA 0.349 56.770 56.400 0.035 0.000 1.125 179 E CB 0.474 30.192 29.700 0.031 0.000 1.123 179 E HN 0.223 nan 8.360 nan 0.000 0.522 180 N N -0.471 118.255 118.700 0.044 0.000 2.965 180 N HA -0.180 4.560 4.740 -0.000 0.000 0.232 180 N C -0.637 174.901 175.510 0.047 0.000 0.913 180 N CA 0.567 53.647 53.050 0.050 0.000 0.981 180 N CB -1.171 37.357 38.487 0.070 0.000 1.077 180 N HN 0.103 nan 8.380 nan 0.000 0.589 181 L N 0.682 121.929 121.223 0.039 0.000 2.475 181 L HA 0.611 4.951 4.340 -0.000 0.000 0.253 181 L C 0.373 177.254 176.870 0.019 0.000 1.198 181 L CA -0.066 54.792 54.840 0.030 0.000 0.814 181 L CB 0.377 42.451 42.059 0.025 0.000 1.134 181 L HN 0.237 nan 8.230 nan 0.000 0.478 182 L N 1.319 122.543 121.223 0.001 0.000 2.588 182 L HA 0.516 4.856 4.340 -0.000 0.000 0.263 182 L C -1.661 175.186 176.870 -0.038 0.000 0.935 182 L CA -0.249 54.578 54.840 -0.021 0.000 0.891 182 L CB 1.567 43.600 42.059 -0.043 0.000 1.318 182 L HN 0.267 nan 8.230 nan 0.000 0.409 183 L N 5.270 126.469 121.223 -0.041 0.000 2.289 183 L HA 0.783 5.123 4.340 -0.000 0.000 0.285 183 L C -0.248 176.581 176.870 -0.069 0.000 1.049 183 L CA -0.092 54.721 54.840 -0.046 0.000 0.804 183 L CB 1.741 43.780 42.059 -0.033 0.000 1.195 183 L HN 0.465 nan 8.230 nan 0.000 0.428 184 V N 2.550 122.421 119.914 -0.073 0.000 3.126 184 V HA 0.416 4.536 4.120 -0.000 0.000 0.314 184 V C 0.513 176.564 176.094 -0.071 0.000 1.138 184 V CA -1.071 61.178 62.300 -0.085 0.000 1.034 184 V CB 2.303 34.064 31.823 -0.103 0.000 1.075 184 V HN 0.493 nan 8.190 nan 0.000 0.442 185 K N 1.619 121.978 120.400 -0.070 0.000 2.914 185 K HA 0.121 4.441 4.320 -0.000 0.000 0.246 185 K C 1.477 178.044 176.600 -0.054 0.000 0.949 185 K CA 0.786 57.037 56.287 -0.060 0.000 1.136 185 K CB -0.866 31.601 32.500 -0.054 0.000 0.976 185 K HN 1.108 nan 8.250 nan 0.000 0.473 186 G N 0.906 109.673 108.800 -0.055 0.000 2.587 186 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.246 186 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.246 186 G C 0.835 175.710 174.900 -0.042 0.000 1.058 186 G CA 0.627 45.699 45.100 -0.047 0.000 0.658 186 G HN 0.531 nan 8.290 nan 0.000 0.538 187 A N 0.310 123.106 122.820 -0.041 0.000 2.253 187 A HA 0.501 4.821 4.320 -0.000 0.000 0.225 187 A C 0.909 178.471 177.584 -0.037 0.000 1.521 187 A CA 1.100 53.117 52.037 -0.035 0.000 1.494 187 A CB -0.448 18.533 19.000 -0.031 0.000 0.804 187 A HN 1.523 nan 8.150 nan 0.000 0.614 188 V N 1.910 121.800 119.914 -0.039 0.000 2.432 188 V HA 0.364 4.484 4.120 -0.000 0.000 0.275 188 V C -1.815 174.258 176.094 -0.034 0.000 1.043 188 V CA -2.234 60.044 62.300 -0.038 0.000 0.925 188 V CB 1.442 33.242 31.823 -0.040 0.000 0.985 188 V HN 0.500 nan 8.190 nan 0.000 0.466 189 P HA 0.329 nan 4.420 nan 0.000 0.274 189 P C 0.233 177.510 177.300 -0.037 0.000 1.264 189 P CA 1.033 64.108 63.100 -0.040 0.000 0.795 189 P CB 0.352 32.026 31.700 -0.042 0.000 1.064 190 G N -0.424 108.348 108.800 -0.046 0.000 2.819 190 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.682 190 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.682 190 G C -2.852 172.028 174.900 -0.033 0.000 1.481 190 G CA -0.504 44.572 45.100 -0.040 0.000 0.904 190 G HN 0.669 nan 8.290 nan 0.000 0.563 191 P HA 0.193 nan 4.420 nan 0.000 0.276 191 P C -0.066 177.224 177.300 -0.016 0.000 1.261 191 P CA -0.596 62.489 63.100 -0.025 0.000 0.800 191 P CB 0.753 32.438 31.700 -0.025 0.000 1.066 192 N N -0.747 117.945 118.700 -0.014 0.000 2.530 192 N HA 0.301 5.041 4.740 -0.000 0.000 0.273 192 N C 1.113 176.619 175.510 -0.007 0.000 1.173 192 N CA 0.578 53.623 53.050 -0.008 0.000 0.967 192 N CB 0.103 38.585 38.487 -0.008 0.000 1.109 192 N HN 0.771 nan 8.380 nan 0.000 0.453 193 G N 0.895 109.695 108.800 -0.001 0.000 2.194 193 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.236 193 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.236 193 G C 0.428 175.327 174.900 -0.003 0.000 0.987 193 G CA -0.196 44.901 45.100 -0.005 0.000 0.635 193 G HN 0.818 nan 8.290 nan 0.000 0.520 194 G N -0.107 108.694 108.800 0.003 0.000 2.483 194 G HA2 0.595 4.555 3.960 -0.000 0.000 0.248 194 G HA3 0.595 4.555 3.960 -0.000 0.000 0.248 194 G C 0.016 174.936 174.900 0.033 0.000 1.248 194 G CA 0.151 45.255 45.100 0.007 0.000 0.838 194 G HN 1.154 nan 8.290 nan 0.000 0.566 195 L N 3.573 124.821 121.223 0.042 0.000 2.290 195 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 195 L C 0.263 177.182 176.870 0.082 0.000 1.078 195 L CA -0.578 54.318 54.840 0.093 0.000 0.815 195 L CB 1.025 43.140 42.059 0.092 0.000 1.162 195 L HN 0.443 nan 8.230 nan 0.000 0.435 196 V N 3.542 123.514 119.914 0.096 0.000 3.166 196 V HA 0.656 4.776 4.120 -0.000 0.000 0.317 196 V C -0.214 175.907 176.094 0.046 0.000 1.136 196 V CA -0.828 61.502 62.300 0.050 0.000 1.035 196 V CB 1.787 33.623 31.823 0.021 0.000 1.110 196 V HN 0.896 nan 8.190 nan 0.000 0.450 197 I N 0.371 120.953 120.570 0.019 0.000 2.468 197 I HA 0.736 4.906 4.170 -0.000 0.000 0.284 197 I C -1.414 174.702 176.117 -0.001 0.000 1.038 197 I CA -0.654 60.655 61.300 0.016 0.000 1.083 197 I CB 1.840 39.860 38.000 0.033 0.000 1.223 197 I HN 0.432 nan 8.210 nan 0.000 0.443 198 V N 7.452 127.361 119.914 -0.008 0.000 2.394 198 V HA 0.595 4.715 4.120 -0.000 0.000 0.282 198 V C 0.210 176.339 176.094 0.057 0.000 1.031 198 V CA -0.339 61.933 62.300 -0.046 0.000 0.881 198 V CB 1.490 33.211 31.823 -0.170 0.000 0.982 198 V HN 0.797 nan 8.190 nan 0.000 0.451 199 R N 2.511 123.032 120.500 0.036 0.000 2.837 199 R HA 0.475 4.815 4.340 -0.000 0.000 0.271 199 R C -0.695 175.670 176.300 0.108 0.000 0.993 199 R CA -0.992 55.175 56.100 0.112 0.000 0.931 199 R CB 1.869 32.191 30.300 0.036 0.000 1.206 199 R HN 0.782 nan 8.270 nan 0.000 0.474 200 E N 1.330 121.627 120.200 0.161 0.000 2.413 200 E HA -0.021 4.329 4.350 -0.000 0.000 0.263 200 E C -0.383 176.238 176.600 0.036 0.000 1.015 200 E CA 0.073 56.556 56.400 0.139 0.000 0.916 200 E CB 0.738 30.478 29.700 0.067 0.000 0.947 200 E HN 0.444 nan 8.360 nan 0.000 0.440 201 T N 1.613 116.177 114.554 0.016 0.000 2.855 201 T HA 0.052 4.402 4.350 -0.000 0.000 0.314 201 T C 0.611 175.312 174.700 0.000 0.000 1.077 201 T CA -0.200 61.899 62.100 -0.003 0.000 1.095 201 T CB 0.335 69.196 68.868 -0.011 0.000 0.987 201 T HN 0.431 nan 8.240 nan 0.000 0.546 202 K N 1.298 121.697 120.400 -0.002 0.000 2.410 202 K HA 0.176 4.496 4.320 -0.000 0.000 0.200 202 K C 1.775 178.375 176.600 0.000 0.000 1.023 202 K CA 0.063 56.350 56.287 0.000 0.000 1.149 202 K CB 0.133 32.634 32.500 0.002 0.000 0.859 202 K HN 0.646 nan 8.250 nan 0.000 0.514 203 K N -0.939 119.460 120.400 -0.002 0.000 2.281 203 K HA -0.085 4.235 4.320 -0.000 0.000 0.203 203 K C 1.331 177.931 176.600 0.000 0.000 1.046 203 K CA 1.741 58.027 56.287 -0.001 0.000 0.938 203 K CB 0.106 32.604 32.500 -0.003 0.000 0.737 203 K HN 0.027 nan 8.250 nan 0.000 0.458 204 A N -0.406 122.415 122.820 0.000 0.000 1.852 204 A HA 0.734 5.054 4.320 -0.000 0.000 0.205 204 A C 0.493 178.078 177.584 0.000 0.000 1.757 204 A CA 0.325 52.362 52.037 0.001 0.000 1.088 204 A CB 0.559 19.559 19.000 0.001 0.000 1.079 204 A HN 0.506 nan 8.150 nan 0.000 0.524 205 A N 0.000 122.819 122.820 -0.001 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