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 1ztl_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGTASVRG EWPWQVTLHT TRHLcGGSII GNQXXWILTA AHcVESPKIL DATA SEQUENCE RVYSGILNQA EIAEDSFFGV QEIIIHDQYK MAESGYDIAL LKLETTVNYA DATA SEQUENCE DSQRXPISLP SKGDRNIYTD cWVTGWGYRK LRDKXIQNTL QKAKIPLVTN DATA SEQUENCE EEcQKRYGHK ITHKMIcAYR EGKDAcKGDS GGSXXcVWHX XXXLVGITSW DATA SEQUENCE GEGcAQRERP GVYTNVVEYV DWILEKTQA 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.140 176.117 0.039 0.000 1.063 16 I CA 0.000 61.316 61.300 0.027 0.000 1.566 16 I CB 0.000 37.987 38.000 -0.021 0.000 1.214 17 V N 3.990 123.930 119.914 0.044 0.000 2.481 17 V HA 0.665 4.785 4.120 -0.001 0.000 0.286 17 V C 1.232 177.343 176.094 0.028 0.000 1.042 17 V CA 0.495 62.819 62.300 0.040 0.000 0.928 17 V CB 1.388 33.239 31.823 0.047 0.000 0.986 17 V HN 1.127 nan 8.190 nan 0.000 0.462 18 G N 3.321 112.131 108.800 0.017 0.000 2.225 18 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.267 18 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.267 18 G C 0.417 175.323 174.900 0.010 0.000 1.024 18 G CA 0.267 45.369 45.100 0.004 0.000 0.784 18 G HN 1.345 nan 8.290 nan 0.000 0.507 19 G N -1.489 107.325 108.800 0.023 0.000 2.820 19 G HA2 0.969 4.928 3.960 -0.001 0.000 0.291 19 G HA3 0.969 4.928 3.960 -0.001 0.000 0.291 19 G C 0.059 174.994 174.900 0.057 0.000 1.323 19 G CA 0.538 45.665 45.100 0.045 0.000 1.055 19 G HN 1.347 nan 8.290 nan 0.000 0.520 20 T N -3.476 111.135 114.554 0.094 0.000 2.887 20 T HA 0.704 5.054 4.350 -0.001 0.000 0.292 20 T C 0.098 174.843 174.700 0.076 0.000 1.087 20 T CA -0.057 62.094 62.100 0.085 0.000 1.009 20 T CB 1.423 70.358 68.868 0.110 0.000 1.203 20 T HN 1.342 nan 8.240 nan 0.000 0.518 21 A N 1.450 124.303 122.820 0.055 0.000 2.520 21 A HA 0.524 4.844 4.320 -0.001 0.000 0.245 21 A C 0.757 178.375 177.584 0.055 0.000 1.072 21 A CA -0.251 51.810 52.037 0.039 0.000 0.761 21 A CB -0.424 18.596 19.000 0.033 0.000 1.004 21 A HN 1.008 nan 8.150 nan 0.000 0.499 22 S N 1.508 117.238 115.700 0.049 0.000 2.617 22 S HA 0.440 4.909 4.470 -0.001 0.000 0.269 22 S C 0.091 174.694 174.600 0.004 0.000 1.292 22 S CA -0.573 57.678 58.200 0.086 0.000 1.010 22 S CB 0.504 63.811 63.200 0.178 0.000 0.944 22 S HN 0.718 nan 8.310 nan 0.000 0.536 23 V N 4.559 124.429 119.914 -0.073 0.000 2.607 23 V HA 0.354 4.473 4.120 -0.001 0.000 0.289 23 V C 0.884 176.903 176.094 -0.125 0.000 1.053 23 V CA -0.607 61.630 62.300 -0.106 0.000 0.996 23 V CB 0.979 32.705 31.823 -0.162 0.000 0.995 23 V HN 0.905 nan 8.190 nan 0.000 0.476 24 R N 2.907 123.361 120.500 -0.076 0.000 2.538 24 R HA 0.258 4.598 4.340 -0.001 0.000 0.282 24 R C 1.252 177.480 176.300 -0.121 0.000 1.009 24 R CA 1.174 57.237 56.100 -0.062 0.000 1.063 24 R CB -0.164 30.121 30.300 -0.026 0.000 0.945 24 R HN 1.159 nan 8.270 nan 0.000 0.414 25 G N 3.053 111.775 108.800 -0.130 0.000 2.184 25 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.264 25 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.264 25 G C 0.630 175.315 174.900 -0.358 0.000 0.975 25 G CA 0.616 45.605 45.100 -0.185 0.000 0.642 25 G HN 0.805 nan 8.290 nan 0.000 0.536 26 E N -0.874 119.030 120.200 -0.494 0.000 2.150 26 E HA -0.024 4.326 4.350 -0.001 0.000 0.193 26 E C 0.712 176.467 176.600 -1.408 0.000 0.985 26 E CA 0.857 56.703 56.400 -0.922 0.000 0.814 26 E CB -0.046 29.040 29.700 -1.025 0.000 0.752 26 E HN 0.726 nan 8.360 nan 0.000 0.466 27 W N 0.694 121.554 121.300 -0.734 0.000 1.759 27 W HA 0.323 4.983 4.660 -0.001 0.000 0.291 27 W C -1.940 173.910 176.519 -1.115 0.000 0.855 27 W CA -1.653 54.930 57.345 -1.271 0.000 2.167 27 W CB 1.131 30.014 29.460 -0.963 0.000 2.351 27 W HN 0.017 nan 8.180 nan 0.000 0.423 28 P HA -0.220 nan 4.420 nan 0.000 0.222 28 P C 0.809 178.054 177.300 -0.093 0.000 1.142 28 P CA 1.768 64.696 63.100 -0.287 0.000 0.788 28 P CB 0.035 31.644 31.700 -0.151 0.000 0.767 29 W N -0.225 121.100 121.300 0.040 0.000 3.077 29 W HA 0.341 5.000 4.660 -0.001 0.000 0.266 29 W C 0.775 177.354 176.519 0.099 0.000 1.300 29 W CA -0.485 56.891 57.345 0.051 0.000 1.586 29 W CB -1.373 28.100 29.460 0.022 0.000 1.103 29 W HN -0.136 nan 8.180 nan 0.000 0.652 30 Q N 2.978 122.747 119.800 -0.051 0.000 2.313 30 Q HA 0.345 4.685 4.340 -0.001 0.000 0.266 30 Q C -0.281 175.864 176.000 0.242 0.000 0.989 30 Q CA -0.244 55.617 55.803 0.096 0.000 0.890 30 Q CB 1.154 29.847 28.738 -0.074 0.000 1.200 30 Q HN 0.236 nan 8.270 nan 0.000 0.396 31 V N 0.756 120.863 119.914 0.322 0.000 3.001 31 V HA 0.789 4.909 4.120 -0.001 0.000 0.314 31 V C -0.523 175.838 176.094 0.445 0.000 1.099 31 V CA -0.599 61.912 62.300 0.352 0.000 0.989 31 V CB 1.957 33.935 31.823 0.258 0.000 1.040 31 V HN 0.780 nan 8.190 nan 0.000 0.434 32 T N 3.565 118.321 114.554 0.337 0.000 2.770 32 T HA 0.586 4.936 4.350 -0.001 0.000 0.283 32 T C -0.902 173.971 174.700 0.289 0.000 0.988 32 T CA -0.387 61.885 62.100 0.287 0.000 0.957 32 T CB 0.736 69.488 68.868 -0.193 0.000 0.930 32 T HN 1.001 nan 8.240 nan 0.000 0.443 33 L N 7.027 128.383 121.223 0.222 0.000 2.260 33 L HA 0.488 4.828 4.340 -0.001 0.000 0.289 33 L C -0.284 176.677 176.870 0.151 0.000 1.057 33 L CA -0.047 54.881 54.840 0.148 0.000 0.811 33 L CB 0.199 42.288 42.059 0.050 0.000 1.184 33 L HN 0.761 nan 8.230 nan 0.000 0.429 34 H N 2.325 121.397 119.070 0.005 0.000 2.595 34 H HA 0.465 5.020 4.556 -0.001 0.000 0.346 34 H C -0.693 174.602 175.328 -0.054 0.000 1.181 34 H CA -0.855 55.172 56.048 -0.034 0.000 1.242 34 H CB 2.086 31.873 29.762 0.042 0.000 1.652 34 H HN 0.576 nan 8.280 nan 0.000 0.548 35 T N 0.481 115.051 114.554 0.027 0.000 2.863 35 T HA 0.163 4.513 4.350 -0.001 0.000 0.285 35 T C -0.312 174.380 174.700 -0.012 0.000 1.009 35 T CA -0.870 61.224 62.100 -0.011 0.000 0.989 35 T CB 0.815 69.660 68.868 -0.038 0.000 1.004 35 T HN 0.703 nan 8.240 nan 0.000 0.455 36 T N 3.414 117.955 114.554 -0.022 0.000 3.151 36 T HA 0.530 4.880 4.350 -0.001 0.000 0.332 36 T C 0.141 174.830 174.700 -0.019 0.000 1.245 36 T CA -0.711 61.374 62.100 -0.024 0.000 1.019 36 T CB -0.795 68.048 68.868 -0.042 0.000 1.109 36 T HN 1.144 nan 8.240 nan 0.000 0.621 37 R N -0.515 119.894 120.500 -0.151 0.000 3.379 37 R HA -0.198 4.141 4.340 -0.001 0.000 0.456 37 R C -1.025 174.916 176.300 -0.599 0.000 0.806 37 R CA -0.448 55.476 56.100 -0.294 0.000 1.389 37 R CB -1.591 28.626 30.300 -0.138 0.000 2.121 37 R HN 0.780 nan 8.270 nan 0.000 0.499 38 H N 1.402 120.002 119.070 -0.783 0.000 2.848 38 H HA 0.297 4.852 4.556 -0.001 0.000 0.341 38 H C 0.659 175.846 175.328 -0.234 0.000 1.060 38 H CA 0.592 56.241 56.048 -0.664 0.000 1.444 38 H CB 1.045 30.588 29.762 -0.365 0.000 1.446 38 H HN 0.501 nan 8.280 nan 0.000 0.583 39 L N 3.666 124.445 121.223 -0.739 0.000 2.519 39 L HA 0.365 4.705 4.340 -0.001 0.000 0.194 39 L C -0.284 176.297 176.870 -0.482 0.000 1.072 39 L CA 0.805 55.389 54.840 -0.426 0.000 0.845 39 L CB 0.374 42.298 42.059 -0.224 0.000 1.138 39 L HN 0.690 nan 8.230 nan 0.000 0.487 40 c N -1.376 116.872 118.600 -0.588 0.000 3.332 40 c HA 0.797 5.367 4.570 -0.001 0.000 0.329 40 c C 0.382 174.496 174.090 0.039 0.000 1.434 40 c CA -0.596 55.618 56.329 -0.192 0.000 1.314 40 c CB 1.032 43.483 42.510 -0.097 0.000 1.664 40 c HN 0.555 nan 8.230 nan 0.000 0.457 41 G N -0.516 108.424 108.800 0.233 0.000 2.521 41 G HA2 0.780 4.740 3.960 -0.001 0.000 0.323 41 G HA3 0.780 4.740 3.960 -0.001 0.000 0.323 41 G C -0.461 174.565 174.900 0.210 0.000 1.211 41 G CA 0.163 45.465 45.100 0.338 0.000 0.979 41 G HN 1.385 nan 8.290 nan 0.000 0.490 42 G N -1.566 107.375 108.800 0.235 0.000 2.576 42 G HA2 0.531 4.491 3.960 -0.001 0.000 0.290 42 G HA3 0.531 4.491 3.960 -0.001 0.000 0.290 42 G C -1.358 173.677 174.900 0.226 0.000 1.442 42 G CA -0.336 44.878 45.100 0.190 0.000 0.792 42 G HN 0.829 nan 8.290 nan 0.000 0.491 43 S N -0.329 115.498 115.700 0.213 0.000 2.532 43 S HA 0.519 4.989 4.470 -0.001 0.000 0.299 43 S C -0.092 174.641 174.600 0.222 0.000 1.105 43 S CA -0.438 57.919 58.200 0.262 0.000 1.018 43 S CB 1.349 64.690 63.200 0.234 0.000 1.021 43 S HN 0.539 nan 8.310 nan 0.000 0.483 44 I N 3.940 124.659 120.570 0.248 0.000 2.533 44 I HA 0.173 4.343 4.170 -0.001 0.000 0.284 44 I C 1.006 177.225 176.117 0.170 0.000 1.109 44 I CA 0.244 61.664 61.300 0.200 0.000 1.412 44 I CB 0.410 38.532 38.000 0.203 0.000 1.396 44 I HN 0.736 nan 8.210 nan 0.000 0.543 45 I N 2.249 122.923 120.570 0.174 0.000 4.439 45 I HA 0.566 4.735 4.170 -0.001 0.000 0.331 45 I C 0.552 176.768 176.117 0.164 0.000 1.345 45 I CA -0.202 61.173 61.300 0.124 0.000 1.193 45 I CB 0.719 38.779 38.000 0.099 0.000 1.221 45 I HN 0.525 nan 8.210 nan 0.000 0.429 46 G N 1.652 110.614 108.800 0.270 0.000 2.677 46 G HA2 0.187 4.147 3.960 -0.001 0.000 0.291 46 G HA3 0.187 4.147 3.960 -0.001 0.000 0.291 46 G C -0.140 174.969 174.900 0.348 0.000 1.435 46 G CA -0.077 45.233 45.100 0.349 0.000 0.826 46 G HN 0.166 nan 8.290 nan 0.000 0.491 47 N N -0.693 118.175 118.700 0.280 0.000 2.430 47 N HA -0.124 4.616 4.740 -0.001 0.000 0.186 47 N C 0.725 176.163 175.510 -0.119 0.000 1.032 47 N CA 1.968 55.011 53.050 -0.012 0.000 0.893 47 N CB 0.291 38.686 38.487 -0.153 0.000 0.957 47 N HN 0.685 nan 8.380 nan 0.000 0.442 52 I N 4.024 124.749 120.570 0.258 0.000 2.404 52 I HA 0.421 4.590 4.170 -0.001 0.000 0.293 52 I C -0.544 175.703 176.117 0.216 0.000 0.992 52 I CA -1.091 60.324 61.300 0.192 0.000 1.149 52 I CB 1.369 39.444 38.000 0.125 0.000 1.315 52 I HN 0.341 nan 8.210 nan 0.000 0.446 53 L N 6.121 127.456 121.223 0.186 0.000 2.295 53 L HA 0.680 5.020 4.340 -0.001 0.000 0.285 53 L C 0.042 176.987 176.870 0.126 0.000 1.035 53 L CA 0.629 55.568 54.840 0.165 0.000 0.806 53 L CB 1.554 43.702 42.059 0.148 0.000 1.214 53 L HN 0.817 nan 8.230 nan 0.000 0.426 54 T N 2.879 117.486 114.554 0.089 0.000 2.612 54 T HA 0.819 5.169 4.350 -0.001 0.000 0.296 54 T C -1.341 173.333 174.700 -0.043 0.000 1.148 54 T CA 0.009 62.131 62.100 0.036 0.000 1.077 54 T CB 0.889 69.774 68.868 0.030 0.000 1.591 54 T HN 0.816 nan 8.240 nan 0.000 0.479 55 A N 0.240 122.987 122.820 -0.121 0.000 2.304 55 A HA 0.776 5.096 4.320 -0.001 0.000 0.301 55 A C 1.290 178.664 177.584 -0.349 0.000 1.132 55 A CA 0.227 52.120 52.037 -0.240 0.000 0.819 55 A CB 0.564 19.364 19.000 -0.333 0.000 1.094 55 A HN 1.162 nan 8.150 nan 0.000 0.492 56 A N 0.785 123.341 122.820 -0.439 0.000 1.930 56 A HA -0.060 4.259 4.320 -0.001 0.000 0.215 56 A C 1.718 178.957 177.584 -0.577 0.000 1.176 56 A CA 1.440 53.128 52.037 -0.582 0.000 0.632 56 A CB -0.948 17.449 19.000 -1.005 0.000 0.819 56 A HN 1.083 nan 8.150 nan 0.000 0.445 57 H N -1.996 116.812 119.070 -0.437 0.000 2.567 57 H HA -0.013 4.543 4.556 -0.001 0.000 0.276 57 H C 0.212 175.507 175.328 -0.055 0.000 1.016 57 H CA 0.962 56.944 56.048 -0.110 0.000 1.186 57 H CB -0.623 29.163 29.762 0.041 0.000 1.351 57 H HN 0.306 nan 8.280 nan 0.000 0.605 58 c N 2.899 121.159 118.600 -0.567 0.000 3.305 58 c HA 0.316 4.886 4.570 -0.001 0.000 0.566 58 c C -0.096 173.911 174.090 -0.137 0.000 1.178 58 c CA -0.105 56.016 56.329 -0.346 0.000 1.317 58 c CB -2.275 40.021 42.510 -0.357 0.000 1.634 58 c HN 0.531 nan 8.230 nan 0.000 0.643 59 V N 1.458 121.383 119.914 0.017 0.000 2.757 59 V HA -0.066 4.053 4.120 -0.001 0.000 0.398 59 V C 0.430 176.535 176.094 0.018 0.000 0.763 59 V CA -0.270 62.037 62.300 0.012 0.000 1.912 59 V CB -0.931 30.896 31.823 0.005 0.000 2.422 59 V HN 0.637 nan 8.190 nan 0.000 0.480 60 E N 1.351 121.560 120.200 0.016 0.000 2.318 60 E HA 0.174 4.524 4.350 -0.001 0.000 0.193 60 E C 0.836 177.447 176.600 0.017 0.000 0.998 60 E CA 0.960 57.370 56.400 0.018 0.000 0.859 60 E CB 1.009 30.718 29.700 0.015 0.000 0.812 60 E HN 0.633 nan 8.360 nan 0.000 0.492 61 S N 0.231 115.939 115.700 0.014 0.000 2.536 61 S HA 0.231 4.701 4.470 -0.001 0.000 0.271 61 S C -2.304 172.304 174.600 0.012 0.000 1.134 61 S CA -1.505 56.704 58.200 0.014 0.000 0.897 61 S CB 1.747 64.954 63.200 0.012 0.000 1.094 61 S HN -0.226 nan 8.310 nan 0.000 0.473 62 P HA 0.002 nan 4.420 nan 0.000 0.230 62 P C 0.776 178.083 177.300 0.012 0.000 1.158 62 P CA 0.586 63.694 63.100 0.014 0.000 0.769 62 P CB 0.092 31.801 31.700 0.016 0.000 0.807 63 K N 0.493 120.900 120.400 0.012 0.000 2.211 63 K HA -0.100 4.220 4.320 -0.001 0.000 0.204 63 K C 2.008 178.610 176.600 0.003 0.000 1.047 63 K CA 1.365 57.660 56.287 0.013 0.000 0.935 63 K CB -0.484 32.023 32.500 0.013 0.000 0.728 63 K HN 0.359 nan 8.250 nan 0.000 0.452 64 I N -1.450 119.117 120.570 -0.004 0.000 3.793 64 I HA 0.106 4.276 4.170 -0.001 0.000 0.315 64 I C 0.084 176.184 176.117 -0.029 0.000 1.275 64 I CA -0.134 61.155 61.300 -0.018 0.000 1.214 64 I CB -0.029 37.964 38.000 -0.012 0.000 1.018 64 I HN -0.119 nan 8.210 nan 0.000 0.439 65 L N 1.999 123.210 121.223 -0.020 0.000 2.379 65 L HA 0.568 4.908 4.340 -0.001 0.000 0.269 65 L C 0.031 176.867 176.870 -0.057 0.000 1.084 65 L CA -0.470 54.359 54.840 -0.018 0.000 0.802 65 L CB 1.225 43.287 42.059 0.004 0.000 1.175 65 L HN 0.185 nan 8.230 nan 0.000 0.448 66 R N 1.417 121.878 120.500 -0.065 0.000 2.533 66 R HA 0.536 4.876 4.340 -0.001 0.000 0.288 66 R C -1.630 174.631 176.300 -0.066 0.000 1.039 66 R CA -0.644 55.338 56.100 -0.197 0.000 0.909 66 R CB 2.631 32.622 30.300 -0.515 0.000 1.195 66 R HN 0.286 nan 8.270 nan 0.000 0.438 67 V N 4.305 124.203 119.914 -0.028 0.000 2.370 67 V HA 0.403 4.522 4.120 -0.001 0.000 0.283 67 V C -1.062 175.053 176.094 0.034 0.000 1.023 67 V CA -0.638 61.714 62.300 0.087 0.000 0.857 67 V CB 1.162 33.079 31.823 0.157 0.000 0.985 67 V HN 0.575 nan 8.190 nan 0.000 0.443 68 Y N 2.760 123.123 120.300 0.105 0.000 2.335 68 Y HA 0.598 5.148 4.550 -0.001 0.000 0.338 68 Y C 0.673 176.673 175.900 0.167 0.000 0.977 68 Y CA -0.492 57.669 58.100 0.101 0.000 1.114 68 Y CB 2.094 40.490 38.460 -0.106 0.000 1.182 68 Y HN 0.688 nan 8.280 nan 0.000 0.463 69 S N 0.361 116.281 115.700 0.368 0.000 2.664 69 S HA 0.693 5.163 4.470 -0.001 0.000 0.304 69 S C 0.666 175.418 174.600 0.253 0.000 1.099 69 S CA -0.441 57.943 58.200 0.307 0.000 1.003 69 S CB 1.566 64.960 63.200 0.324 0.000 1.092 69 S HN 1.446 nan 8.310 nan 0.000 0.525 70 G N 0.582 109.505 108.800 0.203 0.000 2.249 70 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.273 70 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.273 70 G C -0.169 174.825 174.900 0.157 0.000 1.036 70 G CA 0.220 45.411 45.100 0.152 0.000 0.824 70 G HN 0.679 nan 8.290 nan 0.000 0.504 71 I N -0.454 120.245 120.570 0.215 0.000 2.412 71 I HA 0.461 4.630 4.170 -0.001 0.000 0.296 71 I C 1.062 177.387 176.117 0.347 0.000 0.987 71 I CA -0.714 60.716 61.300 0.217 0.000 1.180 71 I CB 1.482 39.556 38.000 0.123 0.000 1.340 71 I HN 0.110 nan 8.210 nan 0.000 0.455 72 L N 6.309 127.695 121.223 0.272 0.000 2.541 72 L HA 0.352 4.691 4.340 -0.001 0.000 0.187 72 L C 0.194 177.304 176.870 0.400 0.000 1.098 72 L CA 1.042 56.056 54.840 0.290 0.000 0.846 72 L CB 0.128 42.270 42.059 0.139 0.000 1.151 72 L HN 0.587 nan 8.230 nan 0.000 0.492 73 N N -0.265 118.574 118.700 0.232 0.000 2.372 73 N HA 0.225 4.965 4.740 -0.001 0.000 0.291 73 N C 0.197 175.724 175.510 0.029 0.000 1.024 73 N CA -0.561 52.599 53.050 0.183 0.000 0.873 73 N CB 1.280 39.827 38.487 0.100 0.000 1.206 73 N HN 0.074 nan 8.380 nan 0.000 0.486 74 Q N 1.245 121.004 119.800 -0.069 0.000 2.197 74 Q HA -0.192 4.148 4.340 -0.001 0.000 0.207 74 Q C 1.730 177.653 176.000 -0.127 0.000 0.984 74 Q CA 1.234 56.906 55.803 -0.219 0.000 0.869 74 Q CB -0.412 28.184 28.738 -0.237 0.000 0.906 74 Q HN 0.813 nan 8.270 nan 0.000 0.426 75 A N 1.297 124.083 122.820 -0.056 0.000 2.032 75 A HA -0.237 4.083 4.320 -0.001 0.000 0.221 75 A C 1.880 179.434 177.584 -0.049 0.000 1.165 75 A CA 1.608 53.621 52.037 -0.040 0.000 0.645 75 A CB -0.442 18.551 19.000 -0.011 0.000 0.807 75 A HN 0.466 nan 8.150 nan 0.000 0.453 76 E N -0.471 119.698 120.200 -0.051 0.000 2.265 76 E HA -0.040 4.310 4.350 -0.001 0.000 0.196 76 E C -0.039 176.511 176.600 -0.083 0.000 0.996 76 E CA 0.294 56.668 56.400 -0.044 0.000 0.832 76 E CB -0.197 29.491 29.700 -0.020 0.000 0.756 76 E HN 0.667 nan 8.360 nan 0.000 0.491 77 I N 1.691 122.158 120.570 -0.171 0.000 2.308 77 I HA 0.196 4.366 4.170 -0.001 0.000 0.293 77 I C 0.150 176.181 176.117 -0.144 0.000 1.078 77 I CA -0.447 60.690 61.300 -0.272 0.000 1.292 77 I CB 0.638 38.271 38.000 -0.611 0.000 1.423 77 I HN -0.008 nan 8.210 nan 0.000 0.493 78 A N 5.417 128.202 122.820 -0.057 0.000 2.475 78 A HA 0.489 4.809 4.320 -0.001 0.000 0.281 78 A C 0.804 178.412 177.584 0.039 0.000 1.263 78 A CA -0.586 51.444 52.037 -0.011 0.000 0.776 78 A CB 0.892 19.891 19.000 -0.001 0.000 1.347 78 A HN 0.686 nan 8.150 nan 0.000 0.443 79 E N 0.309 120.534 120.200 0.041 0.000 2.204 79 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 79 E C -0.517 176.138 176.600 0.091 0.000 0.990 79 E CA 1.204 57.643 56.400 0.066 0.000 0.821 79 E CB -0.247 29.479 29.700 0.043 0.000 0.750 79 E HN 0.671 nan 8.360 nan 0.000 0.477 80 D N 1.495 121.936 120.400 0.067 0.000 2.494 80 D HA 0.071 4.711 4.640 -0.001 0.000 0.217 80 D C -0.537 175.805 176.300 0.071 0.000 1.153 80 D CA -0.425 53.610 54.000 0.058 0.000 0.954 80 D CB 0.633 41.451 40.800 0.029 0.000 1.034 80 D HN -0.096 nan 8.370 nan 0.000 0.518 81 S N 0.980 116.701 115.700 0.036 0.000 2.566 81 S HA 0.879 5.348 4.470 -0.001 0.000 0.298 81 S C -0.492 173.983 174.600 -0.210 0.000 1.083 81 S CA -0.946 57.147 58.200 -0.179 0.000 0.978 81 S CB 1.385 64.429 63.200 -0.261 0.000 1.073 81 S HN 0.504 nan 8.310 nan 0.000 0.491 82 F N -1.692 117.943 119.950 -0.525 0.000 2.741 82 F HA 0.814 5.341 4.527 -0.001 0.000 0.313 82 F C -2.169 173.198 175.800 -0.721 0.000 1.153 82 F CA -1.999 55.540 58.000 -0.770 0.000 0.931 82 F CB 0.550 38.903 39.000 -1.079 0.000 1.335 82 F HN 0.460 nan 8.300 nan 0.000 0.460 83 F N 1.479 121.406 119.950 -0.040 0.000 2.415 83 F HA 0.689 5.216 4.527 -0.000 0.000 0.348 83 F C 0.874 176.749 175.800 0.125 0.000 1.119 83 F CA -0.791 57.185 58.000 -0.041 0.000 1.069 83 F CB 1.673 40.639 39.000 -0.056 0.000 1.124 83 F HN 0.840 nan 8.300 nan 0.000 0.472 84 G N 1.798 110.733 108.800 0.226 0.000 2.476 84 G HA2 0.475 4.435 3.960 -0.001 0.000 0.269 84 G HA3 0.475 4.435 3.960 -0.001 0.000 0.269 84 G C -1.066 173.899 174.900 0.108 0.000 1.195 84 G CA -0.509 44.715 45.100 0.206 0.000 0.843 84 G HN 0.457 nan 8.290 nan 0.000 0.545 85 V N 1.623 121.577 119.914 0.067 0.000 2.370 85 V HA 0.173 4.293 4.120 -0.001 0.000 0.279 85 V C 1.153 177.245 176.094 -0.003 0.000 1.029 85 V CA -0.254 62.057 62.300 0.018 0.000 0.870 85 V CB 1.242 33.078 31.823 0.021 0.000 0.984 85 V HN 1.005 nan 8.190 nan 0.000 0.451 86 Q N 3.684 123.458 119.800 -0.043 0.000 2.163 86 Q HA 0.098 4.438 4.340 -0.001 0.000 0.198 86 Q C 0.622 176.604 176.000 -0.031 0.000 0.954 86 Q CA 1.037 56.813 55.803 -0.046 0.000 0.851 86 Q CB 0.579 29.264 28.738 -0.088 0.000 0.928 86 Q HN 0.828 nan 8.270 nan 0.000 0.459 87 E N -0.280 119.900 120.200 -0.033 0.000 2.363 87 E HA 0.311 4.660 4.350 -0.001 0.000 0.281 87 E C -1.625 174.999 176.600 0.041 0.000 0.953 87 E CA -0.447 55.959 56.400 0.008 0.000 0.778 87 E CB 1.426 31.137 29.700 0.018 0.000 1.220 87 E HN 0.195 nan 8.360 nan 0.000 0.431 88 I N 5.136 125.743 120.570 0.061 0.000 2.330 88 I HA 0.359 4.528 4.170 -0.001 0.000 0.289 88 I C -0.302 175.886 176.117 0.117 0.000 1.001 88 I CA -0.627 60.722 61.300 0.083 0.000 1.193 88 I CB 1.096 39.130 38.000 0.057 0.000 1.345 88 I HN 0.405 nan 8.210 nan 0.000 0.461 89 I N 7.618 128.291 120.570 0.172 0.000 2.359 89 I HA 0.392 4.561 4.170 -0.001 0.000 0.284 89 I C -0.151 176.138 176.117 0.287 0.000 1.018 89 I CA -0.316 61.113 61.300 0.215 0.000 1.173 89 I CB 0.894 39.023 38.000 0.214 0.000 1.326 89 I HN 0.392 nan 8.210 nan 0.000 0.462 90 I N 4.870 125.577 120.570 0.227 0.000 2.385 90 I HA 0.218 4.388 4.170 -0.001 0.000 0.294 90 I C 0.661 176.937 176.117 0.266 0.000 0.988 90 I CA -0.754 60.657 61.300 0.186 0.000 1.265 90 I CB 0.963 39.028 38.000 0.108 0.000 1.388 90 I HN 0.519 nan 8.210 nan 0.000 0.480 91 H N 6.657 125.751 119.070 0.039 0.000 3.034 91 H HA -0.076 4.480 4.556 -0.001 0.000 0.324 91 H C 0.652 176.024 175.328 0.072 0.000 1.015 91 H CA 0.407 56.414 56.048 -0.069 0.000 1.429 91 H CB 0.894 30.371 29.762 -0.475 0.000 1.429 91 H HN 0.701 nan 8.280 nan 0.000 0.585 92 D N 3.000 123.454 120.400 0.090 0.000 2.309 92 D HA -0.178 4.461 4.640 -0.001 0.000 0.212 92 D C 0.841 177.211 176.300 0.116 0.000 0.968 92 D CA 1.043 55.112 54.000 0.115 0.000 0.882 92 D CB -0.001 40.831 40.800 0.052 0.000 0.918 92 D HN 0.620 nan 8.370 nan 0.000 0.503 93 Q N -1.073 118.857 119.800 0.216 0.000 2.319 93 Q HA 0.018 4.358 4.340 -0.001 0.000 0.202 93 Q C -0.246 175.617 176.000 -0.229 0.000 0.896 93 Q CA -0.443 55.232 55.803 -0.214 0.000 0.942 93 Q CB 0.201 28.447 28.738 -0.819 0.000 1.083 93 Q HN 0.376 nan 8.270 nan 0.000 0.510 94 Y N 1.324 121.584 120.300 -0.066 0.000 2.511 94 Y HA -0.046 4.504 4.550 -0.001 0.000 0.332 94 Y C 0.650 176.541 175.900 -0.014 0.000 1.177 94 Y CA 0.782 58.878 58.100 -0.008 0.000 1.422 94 Y CB 0.534 39.010 38.460 0.028 0.000 1.271 94 Y HN -0.202 nan 8.280 nan 0.000 0.550 95 K N 5.045 124.828 120.400 -1.029 0.000 2.585 95 K HA 0.279 4.599 4.320 -0.001 0.000 0.198 95 K C -0.986 174.959 176.600 -1.091 0.000 1.403 95 K CA 0.388 56.180 56.287 -0.824 0.000 1.021 95 K CB 0.727 32.998 32.500 -0.382 0.000 1.558 95 K HN 0.784 nan 8.250 nan 0.000 0.524 96 M N -2.290 116.749 119.600 -0.934 0.000 2.523 96 M HA 0.492 4.971 4.480 -0.001 0.000 0.287 96 M C -0.037 176.249 176.300 -0.023 0.000 1.160 96 M CA -0.585 54.488 55.300 -0.378 0.000 0.902 96 M CB 1.623 34.078 32.600 -0.242 0.000 1.752 96 M HN -0.022 nan 8.290 nan 0.000 0.504 97 A N 1.596 124.514 122.820 0.163 0.000 1.882 97 A HA -0.234 4.086 4.320 -0.001 0.000 0.220 97 A C 1.623 179.038 177.584 -0.281 0.000 1.253 97 A CA 2.812 54.877 52.037 0.048 0.000 0.664 97 A CB -1.281 17.627 19.000 -0.154 0.000 0.838 97 A HN 0.996 nan 8.150 nan 0.000 0.460 98 E N -0.366 119.387 120.200 -0.746 0.000 2.331 98 E HA -0.099 4.250 4.350 -0.001 0.000 0.199 98 E C 1.835 178.198 176.600 -0.395 0.000 1.008 98 E CA 1.114 56.814 56.400 -1.166 0.000 0.843 98 E CB -0.161 28.907 29.700 -1.054 0.000 0.761 98 E HN 0.573 nan 8.360 nan 0.000 0.507 99 S N -0.502 115.082 115.700 -0.193 0.000 2.548 99 S HA 0.248 4.717 4.470 -0.001 0.000 0.215 99 S C 0.601 175.231 174.600 0.050 0.000 0.976 99 S CA 0.311 58.478 58.200 -0.054 0.000 0.908 99 S CB 0.814 63.969 63.200 -0.076 0.000 0.781 99 S HN 0.492 nan 8.310 nan 0.000 0.519 100 G N 0.235 109.081 108.800 0.077 0.000 2.498 100 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.651 100 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.651 100 G C -0.469 174.525 174.900 0.157 0.000 1.284 100 G CA -0.514 44.620 45.100 0.056 0.000 0.950 100 G HN 0.246 nan 8.290 nan 0.000 0.511 101 Y N -1.727 118.564 120.300 -0.015 0.000 4.079 101 Y HA -0.193 4.357 4.550 -0.000 0.000 0.223 101 Y C 1.077 176.886 175.900 -0.151 0.000 1.155 101 Y CA 1.377 59.354 58.100 -0.205 0.000 1.805 101 Y CB -1.229 37.071 38.460 -0.268 0.000 1.571 101 Y HN 0.797 nan 8.280 nan 0.000 0.654 102 D N 1.656 122.059 120.400 0.004 0.000 2.551 102 D HA 0.409 5.048 4.640 -0.001 0.000 0.223 102 D C -0.151 176.002 176.300 -0.244 0.000 1.144 102 D CA 0.292 54.259 54.000 -0.054 0.000 1.025 102 D CB -0.300 40.581 40.800 0.135 0.000 1.085 102 D HN 0.449 nan 8.370 nan 0.000 0.506 103 I N 0.887 121.230 120.570 -0.379 0.000 2.752 103 I HA 0.697 4.867 4.170 -0.001 0.000 0.295 103 I C -1.821 174.130 176.117 -0.277 0.000 1.219 103 I CA -0.611 60.454 61.300 -0.392 0.000 1.030 103 I CB 1.735 39.311 38.000 -0.707 0.000 1.259 103 I HN 0.254 nan 8.210 nan 0.000 0.423 104 A N 7.054 129.841 122.820 -0.056 0.000 2.594 104 A HA 0.784 5.103 4.320 -0.001 0.000 0.295 104 A C -2.130 175.614 177.584 0.267 0.000 1.071 104 A CA -0.549 51.572 52.037 0.139 0.000 0.685 104 A CB 1.720 20.725 19.000 0.009 0.000 1.285 104 A HN 0.640 nan 8.150 nan 0.000 0.405 105 L N 1.303 122.739 121.223 0.355 0.000 2.329 105 L HA 0.588 4.928 4.340 -0.001 0.000 0.279 105 L C -0.947 176.100 176.870 0.295 0.000 1.014 105 L CA -0.514 54.524 54.840 0.330 0.000 0.814 105 L CB 1.709 43.935 42.059 0.279 0.000 1.257 105 L HN 0.605 nan 8.230 nan 0.000 0.424 106 L N 3.806 125.191 121.223 0.272 0.000 2.298 106 L HA 0.451 4.791 4.340 -0.001 0.000 0.284 106 L C -0.216 176.671 176.870 0.028 0.000 1.013 106 L CA -0.523 54.400 54.840 0.137 0.000 0.824 106 L CB 1.680 43.789 42.059 0.083 0.000 1.221 106 L HN 0.516 nan 8.230 nan 0.000 0.418 107 K N 4.946 125.257 120.400 -0.148 0.000 2.267 107 K HA 0.477 4.797 4.320 -0.001 0.000 0.282 107 K C -0.540 175.839 176.600 -0.368 0.000 1.078 107 K CA -0.555 55.362 56.287 -0.616 0.000 0.903 107 K CB 0.710 32.804 32.500 -0.677 0.000 1.111 107 K HN 0.527 nan 8.250 nan 0.000 0.475 108 L N 3.635 124.629 121.223 -0.382 0.000 2.452 108 L HA 0.099 4.439 4.340 -0.001 0.000 0.267 108 L C 1.352 178.122 176.870 -0.167 0.000 1.188 108 L CA -0.093 54.629 54.840 -0.197 0.000 0.821 108 L CB 0.628 42.566 42.059 -0.200 0.000 1.102 108 L HN 0.744 nan 8.230 nan 0.000 0.470 109 E N -0.028 120.138 120.200 -0.057 0.000 2.274 109 E HA -0.066 4.283 4.350 -0.001 0.000 0.194 109 E C 0.136 176.710 176.600 -0.043 0.000 0.996 109 E CA 0.950 57.319 56.400 -0.050 0.000 0.840 109 E CB 0.243 29.932 29.700 -0.018 0.000 0.772 109 E HN 0.807 nan 8.360 nan 0.000 0.491 110 T N -1.946 112.612 114.554 0.008 0.000 2.883 110 T HA 0.320 4.670 4.350 -0.001 0.000 0.301 110 T C -0.026 174.686 174.700 0.020 0.000 1.158 110 T CA -1.040 61.075 62.100 0.026 0.000 1.007 110 T CB 1.809 70.715 68.868 0.062 0.000 1.186 110 T HN -0.031 nan 8.240 nan 0.000 0.499 111 T N -0.422 114.119 114.554 -0.021 0.000 2.904 111 T HA 0.561 4.911 4.350 -0.001 0.000 0.290 111 T C 0.143 174.807 174.700 -0.060 0.000 1.018 111 T CA -0.717 61.319 62.100 -0.107 0.000 1.075 111 T CB 0.638 69.431 68.868 -0.124 0.000 0.986 111 T HN 0.621 nan 8.240 nan 0.000 0.523 112 V N 3.436 123.186 119.914 -0.272 0.000 2.498 112 V HA 0.251 4.371 4.120 -0.001 0.000 0.279 112 V C 0.379 176.336 176.094 -0.228 0.000 1.048 112 V CA -0.960 61.197 62.300 -0.238 0.000 0.967 112 V CB 0.720 32.330 31.823 -0.355 0.000 0.988 112 V HN 0.851 nan 8.190 nan 0.000 0.473 113 N N 4.136 122.822 118.700 -0.024 0.000 2.437 113 N HA 0.256 4.996 4.740 -0.001 0.000 0.243 113 N C -0.556 174.983 175.510 0.049 0.000 1.041 113 N CA -0.300 52.710 53.050 -0.067 0.000 0.940 113 N CB 0.623 39.120 38.487 0.017 0.000 1.133 113 N HN 0.472 nan 8.380 nan 0.000 0.506 114 Y N 1.246 121.578 120.300 0.054 0.000 2.683 114 Y HA 0.246 4.796 4.550 -0.000 0.000 0.340 114 Y C 1.063 176.995 175.900 0.054 0.000 1.245 114 Y CA -0.628 57.506 58.100 0.056 0.000 1.485 114 Y CB 0.178 38.669 38.460 0.052 0.000 1.328 114 Y HN 0.508 nan 8.280 nan 0.000 0.603 115 A N 1.402 124.362 122.820 0.233 0.000 2.564 115 A HA 0.369 4.689 4.320 -0.001 0.000 0.291 115 A C 0.381 178.018 177.584 0.089 0.000 1.102 115 A CA -0.601 51.515 52.037 0.132 0.000 0.660 115 A CB 0.561 19.627 19.000 0.109 0.000 1.283 115 A HN 0.569 nan 8.150 nan 0.000 0.430 116 D N 0.581 121.012 120.400 0.052 0.000 2.265 116 D HA -0.122 4.518 4.640 -0.001 0.000 0.208 116 D C 1.958 178.258 176.300 0.000 0.000 0.977 116 D CA 2.046 56.057 54.000 0.018 0.000 0.871 116 D CB 0.039 40.841 40.800 0.003 0.000 0.925 116 D HN 0.587 nan 8.370 nan 0.000 0.485 117 S N -0.424 115.292 115.700 0.027 0.000 2.501 117 S HA -0.042 4.427 4.470 -0.001 0.000 0.220 117 S C 0.826 175.455 174.600 0.048 0.000 0.997 117 S CA -0.189 58.025 58.200 0.023 0.000 0.919 117 S CB 0.129 63.358 63.200 0.047 0.000 0.778 117 S HN 0.348 nan 8.310 nan 0.000 0.523 118 Q N 0.757 120.609 119.800 0.088 0.000 2.296 118 Q HA 0.614 4.953 4.340 -0.001 0.000 0.254 118 Q C -1.014 175.077 176.000 0.152 0.000 0.936 118 Q CA -1.001 54.881 55.803 0.132 0.000 0.834 118 Q CB 1.699 30.552 28.738 0.192 0.000 1.340 118 Q HN 0.536 nan 8.270 nan 0.000 0.428 122 I N 0.759 121.264 120.570 -0.108 0.000 2.392 122 I HA 0.350 4.520 4.170 -0.001 0.000 0.295 122 I C 0.199 176.154 176.117 -0.270 0.000 0.985 122 I CA -0.258 60.795 61.300 -0.412 0.000 1.221 122 I CB 1.527 38.949 38.000 -0.963 0.000 1.366 122 I HN 0.380 nan 8.210 nan 0.000 0.467 123 S N 7.295 122.820 115.700 -0.292 0.000 2.549 123 S HA 0.308 4.778 4.470 -0.001 0.000 0.283 123 S C -0.087 174.453 174.600 -0.100 0.000 1.320 123 S CA -0.488 57.595 58.200 -0.194 0.000 1.058 123 S CB 0.500 63.532 63.200 -0.279 0.000 0.882 123 S HN 0.413 nan 8.310 nan 0.000 0.498 124 L N 5.070 126.300 121.223 0.012 0.000 2.395 124 L HA 0.342 4.682 4.340 -0.001 0.000 0.269 124 L C -1.658 175.340 176.870 0.214 0.000 1.133 124 L CA -1.938 52.955 54.840 0.088 0.000 0.812 124 L CB 0.312 42.414 42.059 0.071 0.000 1.125 124 L HN 0.401 nan 8.230 nan 0.000 0.452 125 P HA 0.072 nan 4.420 nan 0.000 0.272 125 P C -0.936 176.428 177.300 0.108 0.000 1.230 125 P CA -0.403 62.811 63.100 0.190 0.000 0.788 125 P CB 1.048 32.836 31.700 0.148 0.000 0.949 126 S N 0.438 116.164 115.700 0.044 0.000 2.593 126 S HA 0.296 4.765 4.470 -0.001 0.000 0.297 126 S C 1.118 175.724 174.600 0.011 0.000 1.112 126 S CA -0.857 57.363 58.200 0.033 0.000 1.043 126 S CB 1.544 64.757 63.200 0.023 0.000 1.054 126 S HN 0.312 nan 8.310 nan 0.000 0.516 127 K N 1.334 121.742 120.400 0.014 0.000 2.113 127 K HA -0.081 4.238 4.320 -0.001 0.000 0.208 127 K C 1.425 178.015 176.600 -0.017 0.000 1.047 127 K CA 1.406 57.696 56.287 0.005 0.000 0.928 127 K CB -0.792 31.713 32.500 0.008 0.000 0.716 127 K HN 0.838 nan 8.250 nan 0.000 0.446 128 G N 1.520 110.305 108.800 -0.024 0.000 3.452 128 G HA2 -0.025 3.934 3.960 -0.001 0.000 0.258 128 G HA3 -0.025 3.934 3.960 -0.001 0.000 0.258 128 G C -0.297 174.559 174.900 -0.073 0.000 1.305 128 G CA -0.090 44.986 45.100 -0.041 0.000 1.514 128 G HN 0.135 nan 8.290 nan 0.000 0.593 129 D N -0.934 119.414 120.400 -0.086 0.000 2.497 129 D HA 0.077 4.716 4.640 -0.001 0.000 0.256 129 D C 2.061 178.261 176.300 -0.167 0.000 1.273 129 D CA -0.321 53.586 54.000 -0.156 0.000 0.812 129 D CB 0.278 40.973 40.800 -0.176 0.000 1.190 129 D HN 0.202 nan 8.370 nan 0.000 0.524 130 R N 0.468 120.914 120.500 -0.091 0.000 2.235 130 R HA 0.073 4.413 4.340 -0.001 0.000 0.213 130 R C 0.709 176.950 176.300 -0.100 0.000 1.059 130 R CA 0.421 56.482 56.100 -0.064 0.000 0.997 130 R CB -0.117 30.167 30.300 -0.026 0.000 0.884 130 R HN 0.035 nan 8.270 nan 0.000 0.462 131 N N 0.970 119.596 118.700 -0.124 0.000 2.918 131 N HA 0.146 4.886 4.740 -0.001 0.000 0.247 131 N C -1.318 174.087 175.510 -0.175 0.000 1.117 131 N CA -0.098 52.880 53.050 -0.120 0.000 1.005 131 N CB 0.365 38.797 38.487 -0.091 0.000 1.297 131 N HN -0.029 nan 8.380 nan 0.000 0.513 132 I N 3.819 124.220 120.570 -0.282 0.000 2.649 132 I HA 0.184 4.353 4.170 -0.001 0.000 0.275 132 I C -0.988 175.021 176.117 -0.179 0.000 1.153 132 I CA -0.442 60.741 61.300 -0.195 0.000 1.069 132 I CB 0.287 38.226 38.000 -0.101 0.000 1.227 132 I HN 0.319 nan 8.210 nan 0.000 0.505 133 Y N 4.944 125.213 120.300 -0.051 0.000 2.887 133 Y HA -0.141 4.409 4.550 -0.000 0.000 0.350 133 Y C 1.969 177.852 175.900 -0.029 0.000 1.294 133 Y CA 0.803 58.878 58.100 -0.042 0.000 1.622 133 Y CB -0.129 38.311 38.460 -0.033 0.000 1.201 133 Y HN 0.574 nan 8.280 nan 0.000 0.546 134 T N 1.946 116.575 114.554 0.126 0.000 2.520 134 T HA -0.194 4.156 4.350 -0.001 0.000 0.258 134 T C 0.078 174.840 174.700 0.104 0.000 1.125 134 T CA 1.788 63.932 62.100 0.074 0.000 1.206 134 T CB -0.246 68.643 68.868 0.035 0.000 0.864 134 T HN 0.772 nan 8.240 nan 0.000 0.400 135 D N -0.209 120.275 120.400 0.140 0.000 2.696 135 D HA 0.456 5.096 4.640 -0.001 0.000 0.251 135 D C -1.465 175.020 176.300 0.309 0.000 1.188 135 D CA -0.739 53.388 54.000 0.211 0.000 0.876 135 D CB 0.853 41.856 40.800 0.339 0.000 1.334 135 D HN 0.201 nan 8.370 nan 0.000 0.540 136 c N 3.240 121.944 118.600 0.173 0.000 2.322 136 c HA 0.584 5.153 4.570 -0.001 0.000 0.324 136 c C -0.867 173.280 174.090 0.094 0.000 1.284 136 c CA -0.674 55.761 56.329 0.176 0.000 1.606 136 c CB -0.620 41.864 42.510 -0.043 0.000 2.251 136 c HN 0.658 nan 8.230 nan 0.000 0.502 137 W N 1.963 123.357 121.300 0.157 0.000 2.573 137 W HA 0.629 5.288 4.660 -0.001 0.000 0.326 137 W C -0.215 176.187 176.519 -0.196 0.000 1.049 137 W CA -0.547 56.808 57.345 0.016 0.000 1.220 137 W CB 1.270 30.798 29.460 0.113 0.000 1.373 137 W HN 0.416 nan 8.180 nan 0.000 0.507 138 V N 4.506 124.386 119.914 -0.055 0.000 2.435 138 V HA 0.799 4.919 4.120 -0.001 0.000 0.290 138 V C -0.281 175.690 176.094 -0.206 0.000 1.030 138 V CA -0.225 62.014 62.300 -0.102 0.000 0.881 138 V CB 1.245 33.057 31.823 -0.018 0.000 0.983 138 V HN 0.605 nan 8.190 nan 0.000 0.445 139 T N 2.741 117.123 114.554 -0.287 0.000 2.903 139 T HA 0.973 5.323 4.350 -0.001 0.000 0.299 139 T C -0.237 174.276 174.700 -0.311 0.000 1.093 139 T CA -0.171 61.672 62.100 -0.429 0.000 1.002 139 T CB 1.793 70.140 68.868 -0.870 0.000 1.127 139 T HN 1.590 nan 8.240 nan 0.000 0.488 140 G N -0.317 108.242 108.800 -0.402 0.000 2.315 140 G HA2 0.369 4.328 3.960 -0.001 0.000 0.294 140 G HA3 0.369 4.328 3.960 -0.001 0.000 0.294 140 G C -1.330 173.310 174.900 -0.434 0.000 1.300 140 G CA -0.809 44.087 45.100 -0.339 0.000 0.843 140 G HN 0.671 nan 8.290 nan 0.000 0.527 141 W N 1.263 122.506 121.300 -0.096 0.000 3.102 141 W HA 0.383 5.043 4.660 0.000 0.000 0.401 141 W C 1.185 177.648 176.519 -0.094 0.000 1.070 141 W CA -0.126 57.124 57.345 -0.159 0.000 1.921 141 W CB 0.712 29.952 29.460 -0.367 0.000 1.118 141 W HN 0.840 nan 8.180 nan 0.000 0.647 142 G N 0.317 109.210 108.800 0.154 0.000 2.590 142 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.276 142 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.276 142 G C -0.853 174.241 174.900 0.324 0.000 1.337 142 G CA -0.231 44.999 45.100 0.218 0.000 1.030 142 G HN -0.063 nan 8.290 nan 0.000 0.534 143 Y N -0.388 119.944 120.300 0.053 0.000 2.497 143 Y HA 0.168 4.717 4.550 -0.001 0.000 0.334 143 Y C 2.007 177.923 175.900 0.027 0.000 1.199 143 Y CA -0.261 57.862 58.100 0.040 0.000 1.425 143 Y CB 0.856 39.341 38.460 0.041 0.000 1.291 143 Y HN 0.403 nan 8.280 nan 0.000 0.562 144 R N 1.775 122.341 120.500 0.110 0.000 2.310 144 R HA 0.081 4.421 4.340 -0.001 0.000 0.202 144 R C -0.155 176.182 176.300 0.062 0.000 0.933 144 R CA 0.332 56.469 56.100 0.063 0.000 1.054 144 R CB 0.230 30.540 30.300 0.018 0.000 0.985 144 R HN 0.689 nan 8.270 nan 0.000 0.489 145 K N -1.188 119.268 120.400 0.093 0.000 2.711 145 K HA 0.119 4.438 4.320 -0.001 0.000 0.294 145 K C -1.143 175.542 176.600 0.141 0.000 1.037 145 K CA -0.908 55.430 56.287 0.085 0.000 0.858 145 K CB 0.517 33.037 32.500 0.034 0.000 1.521 145 K HN -0.195 nan 8.250 nan 0.000 0.386 146 L N 2.686 123.980 121.223 0.118 0.000 2.615 146 L HA 0.080 4.420 4.340 -0.001 0.000 0.271 146 L C 0.191 177.143 176.870 0.137 0.000 1.183 146 L CA 1.176 56.101 54.840 0.141 0.000 0.933 146 L CB -0.712 41.400 42.059 0.089 0.000 1.199 146 L HN 0.782 nan 8.230 nan 0.000 0.487 147 R N 2.354 122.995 120.500 0.234 0.000 3.157 147 R HA -0.169 4.170 4.340 -0.001 0.000 0.259 147 R C -0.474 175.815 176.300 -0.018 0.000 1.018 147 R CA 0.465 56.662 56.100 0.161 0.000 0.678 147 R CB -0.827 29.524 30.300 0.085 0.000 1.225 147 R HN 0.768 nan 8.270 nan 0.000 0.408 148 D N 0.043 120.258 120.400 -0.309 0.000 3.107 148 D HA 0.516 5.156 4.640 -0.001 0.000 0.197 148 D C -0.008 175.677 176.300 -1.024 0.000 1.221 148 D CA 0.569 54.188 54.000 -0.634 0.000 1.209 148 D CB 0.737 41.201 40.800 -0.559 0.000 1.096 148 D HN 0.290 nan 8.370 nan 0.000 0.456 152 Q N 3.270 123.138 119.800 0.114 0.000 2.299 152 Q HA 0.251 4.591 4.340 -0.001 0.000 0.246 152 Q C 0.934 177.057 176.000 0.205 0.000 0.935 152 Q CA -0.110 55.762 55.803 0.116 0.000 0.887 152 Q CB 1.544 30.343 28.738 0.103 0.000 1.223 152 Q HN 0.631 nan 8.270 nan 0.000 0.439 153 N N 1.107 119.890 118.700 0.139 0.000 2.106 153 N HA -0.095 4.645 4.740 -0.001 0.000 0.188 153 N C -0.330 175.355 175.510 0.292 0.000 1.029 153 N CA 1.113 54.252 53.050 0.148 0.000 0.848 153 N CB 0.374 38.905 38.487 0.073 0.000 1.007 153 N HN 0.394 nan 8.380 nan 0.000 0.423 154 T N 1.421 116.110 114.554 0.226 0.000 2.806 154 T HA 0.272 4.622 4.350 -0.001 0.000 0.290 154 T C -0.340 174.388 174.700 0.047 0.000 0.966 154 T CA -0.700 61.516 62.100 0.193 0.000 1.060 154 T CB 1.232 70.153 68.868 0.089 0.000 0.927 154 T HN 0.129 nan 8.240 nan 0.000 0.485 155 L N 4.576 125.732 121.223 -0.111 0.000 2.559 155 L HA 0.082 4.422 4.340 -0.001 0.000 0.274 155 L C 0.217 176.874 176.870 -0.355 0.000 1.205 155 L CA 0.673 55.082 54.840 -0.717 0.000 0.907 155 L CB 0.092 41.731 42.059 -0.700 0.000 1.153 155 L HN 0.508 nan 8.230 nan 0.000 0.490 156 Q N 5.170 124.748 119.800 -0.371 0.000 2.214 156 Q HA 0.483 4.823 4.340 -0.001 0.000 0.251 156 Q C -0.697 175.204 176.000 -0.165 0.000 0.936 156 Q CA -0.517 55.187 55.803 -0.165 0.000 0.894 156 Q CB 1.847 30.524 28.738 -0.102 0.000 1.252 156 Q HN 0.695 nan 8.270 nan 0.000 0.448 157 K N -1.213 119.186 120.400 -0.001 0.000 2.477 157 K HA 0.918 5.238 4.320 -0.001 0.000 0.255 157 K C -1.553 175.175 176.600 0.213 0.000 0.952 157 K CA -1.094 55.247 56.287 0.091 0.000 0.826 157 K CB 2.142 34.843 32.500 0.336 0.000 1.331 157 K HN 0.489 nan 8.250 nan 0.000 0.437 158 A N 1.752 124.683 122.820 0.185 0.000 2.513 158 A HA 0.375 4.694 4.320 -0.001 0.000 0.296 158 A C -1.605 175.725 177.584 -0.424 0.000 1.052 158 A CA -0.874 51.134 52.037 -0.048 0.000 0.714 158 A CB 1.560 20.545 19.000 -0.025 0.000 1.279 158 A HN 0.741 nan 8.150 nan 0.000 0.397 159 K N 2.266 122.089 120.400 -0.962 0.000 2.297 159 K HA 0.663 4.983 4.320 -0.001 0.000 0.286 159 K C -1.157 175.178 176.600 -0.441 0.000 1.053 159 K CA -0.008 55.531 56.287 -1.247 0.000 0.940 159 K CB 0.312 31.993 32.500 -1.364 0.000 1.019 159 K HN 0.607 nan 8.250 nan 0.000 0.475 160 I N 7.029 127.360 120.570 -0.398 0.000 2.548 160 I HA 0.271 4.441 4.170 -0.001 0.000 0.287 160 I C -2.230 173.657 176.117 -0.383 0.000 1.103 160 I CA -2.357 58.722 61.300 -0.368 0.000 1.049 160 I CB 2.146 39.994 38.000 -0.255 0.000 1.232 160 I HN 0.608 nan 8.210 nan 0.000 0.429 161 P HA 0.232 nan 4.420 nan 0.000 0.275 161 P C -0.740 176.408 177.300 -0.253 0.000 1.228 161 P CA -0.233 62.682 63.100 -0.309 0.000 0.786 161 P CB 1.118 32.631 31.700 -0.311 0.000 0.927 162 L N 2.105 123.236 121.223 -0.153 0.000 2.417 162 L HA 0.353 4.693 4.340 -0.001 0.000 0.268 162 L C 0.820 177.637 176.870 -0.089 0.000 1.158 162 L CA -0.736 54.035 54.840 -0.115 0.000 0.819 162 L CB 0.943 42.973 42.059 -0.048 0.000 1.112 162 L HN 0.252 nan 8.230 nan 0.000 0.458 163 V N -1.524 118.349 119.914 -0.069 0.000 2.715 163 V HA 0.584 4.703 4.120 -0.001 0.000 0.310 163 V C 0.247 176.329 176.094 -0.019 0.000 1.054 163 V CA -0.776 61.497 62.300 -0.044 0.000 0.928 163 V CB 1.494 33.293 31.823 -0.039 0.000 1.007 163 V HN 0.859 nan 8.190 nan 0.000 0.437 164 T N 0.694 115.242 114.554 -0.010 0.000 2.855 164 T HA 0.119 4.469 4.350 -0.001 0.000 0.314 164 T C 0.822 175.529 174.700 0.011 0.000 1.077 164 T CA 0.689 62.790 62.100 0.001 0.000 1.095 164 T CB 0.126 68.995 68.868 0.002 0.000 0.987 164 T HN 0.778 nan 8.240 nan 0.000 0.546 165 N N 0.521 119.232 118.700 0.019 0.000 2.166 165 N HA -0.086 4.654 4.740 -0.001 0.000 0.186 165 N C 1.818 177.351 175.510 0.039 0.000 1.019 165 N CA 1.434 54.502 53.050 0.031 0.000 0.856 165 N CB -0.331 38.181 38.487 0.042 0.000 0.993 165 N HN 0.915 nan 8.380 nan 0.000 0.426 166 E N 0.405 120.624 120.200 0.031 0.000 2.077 166 E HA -0.249 4.101 4.350 -0.001 0.000 0.193 166 E C 1.626 178.247 176.600 0.035 0.000 0.989 166 E CA 1.141 57.561 56.400 0.033 0.000 0.800 166 E CB -0.004 29.709 29.700 0.021 0.000 0.746 166 E HN 0.284 nan 8.360 nan 0.000 0.452 167 E N 0.212 120.428 120.200 0.027 0.000 2.106 167 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 167 E C 1.957 178.583 176.600 0.044 0.000 0.984 167 E CA 1.341 57.756 56.400 0.025 0.000 0.806 167 E CB -0.749 28.958 29.700 0.011 0.000 0.750 167 E HN 0.351 nan 8.360 nan 0.000 0.458 168 c N 0.320 118.953 118.600 0.056 0.000 2.446 168 c HA -0.077 4.493 4.570 -0.001 0.000 0.277 168 c C 2.681 176.874 174.090 0.172 0.000 1.275 168 c CA 1.373 57.765 56.329 0.105 0.000 1.727 168 c CB -0.995 41.551 42.510 0.059 0.000 2.010 168 c HN 0.581 nan 8.230 nan 0.000 0.486 169 Q N 1.203 121.079 119.800 0.126 0.000 2.096 169 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 169 Q C 2.152 178.233 176.000 0.135 0.000 0.982 169 Q CA 1.985 57.877 55.803 0.148 0.000 0.850 169 Q CB -0.363 28.438 28.738 0.104 0.000 0.901 169 Q HN 0.642 nan 8.270 nan 0.000 0.422 170 K N -0.592 119.858 120.400 0.083 0.000 2.152 170 K HA -0.105 4.215 4.320 -0.001 0.000 0.206 170 K C 1.763 178.377 176.600 0.023 0.000 1.048 170 K CA 1.143 57.459 56.287 0.049 0.000 0.933 170 K CB 0.035 32.551 32.500 0.026 0.000 0.721 170 K HN 0.109 nan 8.250 nan 0.000 0.447 171 R N -0.304 120.204 120.500 0.013 0.000 2.299 171 R HA 0.081 4.421 4.340 -0.001 0.000 0.197 171 R C 0.037 176.124 176.300 -0.355 0.000 0.971 171 R CA 0.576 56.584 56.100 -0.153 0.000 1.030 171 R CB -0.124 30.069 30.300 -0.179 0.000 0.932 171 R HN 0.194 nan 8.270 nan 0.000 0.477 172 Y N -1.329 119.014 120.300 0.072 0.000 2.512 172 Y HA 0.402 4.952 4.550 -0.001 0.000 0.348 172 Y C 1.414 177.434 175.900 0.201 0.000 0.990 172 Y CA -0.282 57.911 58.100 0.155 0.000 1.033 172 Y CB 2.050 40.602 38.460 0.153 0.000 1.259 172 Y HN 0.159 nan 8.280 nan 0.000 0.461 173 G N 0.758 109.622 108.800 0.106 0.000 2.448 173 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.257 173 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.257 173 G C -0.095 174.749 174.900 -0.093 0.000 0.997 173 G CA 1.293 46.397 45.100 0.007 0.000 0.635 173 G HN 0.746 nan 8.290 nan 0.000 0.556 174 H N -1.092 118.063 119.070 0.142 0.000 2.670 174 H HA 0.689 5.245 4.556 -0.000 0.000 0.361 174 H C -0.149 175.256 175.328 0.127 0.000 1.169 174 H CA -0.539 55.592 56.048 0.139 0.000 1.198 174 H CB 1.618 31.544 29.762 0.273 0.000 1.700 174 H HN 0.108 nan 8.280 nan 0.000 0.542 175 K N 2.460 123.002 120.400 0.236 0.000 2.414 175 K HA 0.243 4.563 4.320 -0.001 0.000 0.251 175 K C -1.362 175.339 176.600 0.168 0.000 1.037 175 K CA -0.412 55.969 56.287 0.158 0.000 0.980 175 K CB -0.028 32.528 32.500 0.094 0.000 1.280 175 K HN 0.437 nan 8.250 nan 0.000 0.451 176 I N 5.263 125.930 120.570 0.161 0.000 2.329 176 I HA 0.065 4.235 4.170 -0.001 0.000 0.295 176 I C 0.797 176.963 176.117 0.082 0.000 1.109 176 I CA -0.066 61.304 61.300 0.116 0.000 1.297 176 I CB -0.275 37.778 38.000 0.088 0.000 1.433 176 I HN 0.711 nan 8.210 nan 0.000 0.509 177 T N 2.992 117.577 114.554 0.052 0.000 2.824 177 T HA 0.193 4.543 4.350 -0.001 0.000 0.277 177 T C 1.572 176.273 174.700 0.002 0.000 0.975 177 T CA -0.378 61.735 62.100 0.022 0.000 0.966 177 T CB 0.884 69.705 68.868 -0.078 0.000 1.054 177 T HN 0.666 nan 8.240 nan 0.000 0.533 178 H N -0.003 119.053 119.070 -0.023 0.000 2.561 178 H HA 0.140 4.696 4.556 -0.001 0.000 0.278 178 H C 0.871 176.164 175.328 -0.058 0.000 1.014 178 H CA 0.520 56.548 56.048 -0.033 0.000 1.211 178 H CB -0.183 29.558 29.762 -0.036 0.000 1.365 178 H HN 0.647 nan 8.280 nan 0.000 0.594 179 K N 0.441 120.584 120.400 -0.427 0.000 2.437 179 K HA 0.249 4.569 4.320 -0.001 0.000 0.198 179 K C 0.171 176.707 176.600 -0.107 0.000 1.024 179 K CA 0.016 56.097 56.287 -0.342 0.000 1.148 179 K CB 0.478 32.646 32.500 -0.554 0.000 0.860 179 K HN 0.269 nan 8.250 nan 0.000 0.515 180 M N 0.619 120.182 119.600 -0.063 0.000 2.716 180 M HA 0.511 4.990 4.480 -0.001 0.000 0.307 180 M C -1.014 175.289 176.300 0.006 0.000 1.223 180 M CA -0.926 54.370 55.300 -0.007 0.000 0.871 180 M CB 2.443 35.040 32.600 -0.004 0.000 1.739 180 M HN -0.071 nan 8.290 nan 0.000 0.475 181 I N 0.283 120.862 120.570 0.014 0.000 2.775 181 I HA 0.509 4.679 4.170 -0.001 0.000 0.295 181 I C -1.635 174.498 176.117 0.026 0.000 1.287 181 I CA -0.405 60.903 61.300 0.012 0.000 1.029 181 I CB 1.578 39.585 38.000 0.011 0.000 1.282 181 I HN 0.794 nan 8.210 nan 0.000 0.426 182 c N 5.148 123.744 118.600 -0.006 0.000 2.595 182 c HA 1.035 5.605 4.570 -0.001 0.000 0.338 182 c C -0.042 174.034 174.090 -0.025 0.000 1.219 182 c CA -0.439 55.898 56.329 0.013 0.000 1.811 182 c CB 1.148 43.630 42.510 -0.046 0.000 2.313 182 c HN 0.866 nan 8.230 nan 0.000 0.499 183 A N 0.327 123.150 122.820 0.005 0.000 2.540 183 A HA 0.711 5.031 4.320 -0.001 0.000 0.297 183 A C -1.874 175.664 177.584 -0.077 0.000 1.056 183 A CA -0.386 51.589 52.037 -0.103 0.000 0.700 183 A CB 0.536 19.392 19.000 -0.240 0.000 1.280 183 A HN 0.737 nan 8.150 nan 0.000 0.398 184 Y N 1.155 121.439 120.300 -0.026 0.000 2.323 184 Y HA 0.469 5.018 4.550 -0.001 0.000 0.331 184 Y C 1.713 177.600 175.900 -0.022 0.000 1.092 184 Y CA -0.178 57.905 58.100 -0.028 0.000 1.150 184 Y CB 1.556 39.996 38.460 -0.033 0.000 1.200 184 Y HN 0.929 nan 8.280 nan 0.000 0.472 185 R N 1.718 122.289 120.500 0.119 0.000 2.139 185 R HA -0.179 4.161 4.340 -0.001 0.000 0.243 185 R C 1.424 177.759 176.300 0.059 0.000 1.145 185 R CA 2.101 58.237 56.100 0.060 0.000 0.976 185 R CB 0.104 30.430 30.300 0.044 0.000 0.866 185 R HN 0.843 nan 8.270 nan 0.000 0.449 186 E N -0.035 120.215 120.200 0.084 0.000 2.479 186 E HA 0.075 4.425 4.350 -0.001 0.000 0.193 186 E C 0.363 176.989 176.600 0.043 0.000 1.049 186 E CA 0.629 57.054 56.400 0.043 0.000 0.870 186 E CB 0.139 29.849 29.700 0.017 0.000 0.944 186 E HN 0.378 nan 8.360 nan 0.000 0.492 187 G N 2.180 111.035 108.800 0.092 0.000 2.977 187 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.686 187 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.686 187 G C -0.685 174.250 174.900 0.058 0.000 1.088 187 G CA -0.029 45.121 45.100 0.084 0.000 0.845 187 G HN 0.261 nan 8.290 nan 0.000 0.565 188 K N 0.507 120.956 120.400 0.082 0.000 6.677 188 K HA -0.046 4.274 4.320 -0.001 0.000 0.638 188 K C -0.131 176.544 176.600 0.125 0.000 2.505 188 K CA 1.869 58.219 56.287 0.106 0.000 1.869 188 K CB -0.032 32.565 32.500 0.162 0.000 1.896 188 K HN 1.169 nan 8.250 nan 0.000 0.278 189 D N -0.596 119.850 120.400 0.076 0.000 2.807 189 D HA 0.503 5.142 4.640 -0.001 0.000 0.279 189 D C -1.567 174.766 176.300 0.055 0.000 1.247 189 D CA 0.220 54.261 54.000 0.069 0.000 0.749 189 D CB 0.963 41.798 40.800 0.058 0.000 1.264 189 D HN 0.484 nan 8.370 nan 0.000 0.421 190 A N 0.006 122.857 122.820 0.051 0.000 2.287 190 A HA 0.711 5.031 4.320 -0.001 0.000 0.273 190 A C 0.041 177.632 177.584 0.013 0.000 1.091 190 A CA -0.087 51.967 52.037 0.029 0.000 0.817 190 A CB 0.645 19.642 19.000 -0.005 0.000 1.069 190 A HN 0.676 nan 8.150 nan 0.000 0.492 191 c N -0.374 118.242 118.600 0.026 0.000 3.336 191 c HA 0.568 5.138 4.570 -0.001 0.000 0.339 191 c C -0.119 173.961 174.090 -0.016 0.000 1.468 191 c CA -0.876 55.470 56.329 0.028 0.000 1.287 191 c CB 1.094 43.664 42.510 0.100 0.000 1.682 191 c HN 1.062 nan 8.230 nan 0.000 0.451 192 K N 0.768 121.091 120.400 -0.128 0.000 2.504 192 K HA 0.352 4.671 4.320 -0.001 0.000 0.278 192 K C 1.016 177.458 176.600 -0.264 0.000 1.025 192 K CA 1.864 57.960 56.287 -0.318 0.000 1.093 192 K CB -0.295 31.779 32.500 -0.710 0.000 0.873 192 K HN 1.438 nan 8.250 nan 0.000 0.483 193 G N 3.810 112.582 108.800 -0.046 0.000 2.307 193 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.210 193 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.210 193 G C 0.457 175.530 174.900 0.288 0.000 1.005 193 G CA 0.168 45.373 45.100 0.175 0.000 0.634 193 G HN 0.742 nan 8.290 nan 0.000 0.496 194 D N 1.363 121.860 120.400 0.161 0.000 2.355 194 D HA 0.189 4.828 4.640 -0.001 0.000 0.218 194 D C 1.265 177.647 176.300 0.138 0.000 1.004 194 D CA 0.689 54.778 54.000 0.149 0.000 0.880 194 D CB 0.158 41.004 40.800 0.075 0.000 0.911 194 D HN 0.350 nan 8.370 nan 0.000 0.528 195 S N -0.428 115.351 115.700 0.132 0.000 2.573 195 S HA 0.243 4.712 4.470 -0.001 0.000 0.297 195 S C 1.591 176.242 174.600 0.085 0.000 1.280 195 S CA 0.867 59.150 58.200 0.139 0.000 1.061 195 S CB 0.863 64.215 63.200 0.254 0.000 0.812 195 S HN 0.495 nan 8.310 nan 0.000 0.500 196 G N 2.185 111.015 108.800 0.051 0.000 2.225 196 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.254 196 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.254 196 G C 0.588 175.548 174.900 0.100 0.000 0.988 196 G CA 0.306 45.424 45.100 0.029 0.000 0.625 196 G HN 1.119 nan 8.290 nan 0.000 0.527 197 G N -0.463 108.413 108.800 0.127 0.000 2.447 197 G HA2 0.610 4.570 3.960 -0.001 0.000 0.269 197 G HA3 0.610 4.570 3.960 -0.001 0.000 0.269 197 G C 0.307 175.294 174.900 0.144 0.000 1.455 197 G CA 1.239 46.423 45.100 0.139 0.000 1.061 197 G HN 1.541 nan 8.290 nan 0.000 0.545 202 V N 1.903 121.698 119.914 -0.198 0.000 3.233 202 V HA -0.258 3.862 4.120 -0.001 0.000 0.265 202 V C 0.406 176.350 176.094 -0.249 0.000 1.650 202 V CA 1.310 63.509 62.300 -0.168 0.000 1.577 202 V CB -0.018 31.776 31.823 -0.048 0.000 0.822 202 V HN 0.622 nan 8.190 nan 0.000 0.416 203 W N 4.901 126.125 121.300 -0.127 0.000 2.158 203 W HA 0.489 5.149 4.660 0.001 0.000 0.339 203 W C 0.545 176.784 176.519 -0.466 0.000 1.294 203 W CA 0.148 57.376 57.345 -0.195 0.000 1.231 203 W CB 0.298 29.581 29.460 -0.295 0.000 1.143 203 W HN 0.654 nan 8.180 nan 0.000 0.571 210 V N 1.742 121.582 119.914 -0.123 0.000 2.323 210 V HA 0.399 4.519 4.120 -0.001 0.000 0.244 210 V C 1.315 177.356 176.094 -0.087 0.000 1.041 210 V CA 1.706 63.890 62.300 -0.194 0.000 1.025 210 V CB -0.339 31.168 31.823 -0.526 0.000 0.656 210 V HN 0.794 nan 8.190 nan 0.000 0.451 211 G N -1.265 107.483 108.800 -0.087 0.000 2.694 211 G HA2 0.701 4.660 3.960 -0.001 0.000 0.290 211 G HA3 0.701 4.660 3.960 -0.001 0.000 0.290 211 G C -1.564 173.393 174.900 0.095 0.000 1.386 211 G CA -0.663 44.441 45.100 0.006 0.000 0.872 211 G HN 0.081 nan 8.290 nan 0.000 0.475 212 I N 0.792 121.467 120.570 0.174 0.000 2.436 212 I HA 0.252 4.421 4.170 -0.001 0.000 0.289 212 I C 0.165 176.420 176.117 0.230 0.000 1.010 212 I CA -0.641 60.761 61.300 0.169 0.000 1.098 212 I CB 2.243 40.287 38.000 0.073 0.000 1.266 212 I HN 0.287 nan 8.210 nan 0.000 0.434 213 T N 3.957 118.644 114.554 0.221 0.000 2.831 213 T HA -0.006 4.343 4.350 -0.001 0.000 0.291 213 T C 0.788 175.457 174.700 -0.053 0.000 0.981 213 T CA 0.391 62.468 62.100 -0.038 0.000 1.174 213 T CB 0.810 69.694 68.868 0.026 0.000 0.929 213 T HN 0.768 nan 8.240 nan 0.000 0.532 214 S N 3.221 118.797 115.700 -0.206 0.000 3.249 214 S HA 0.429 4.898 4.470 -0.001 0.000 0.237 214 S C -0.512 174.124 174.600 0.060 0.000 1.007 214 S CA -0.418 57.812 58.200 0.049 0.000 0.811 214 S CB 0.428 63.701 63.200 0.121 0.000 0.832 214 S HN 0.866 nan 8.310 nan 0.000 0.573 215 W N -0.089 121.026 121.300 -0.308 0.000 2.923 215 W HA 0.636 5.296 4.660 0.000 0.000 0.373 215 W C -0.575 175.769 176.519 -0.291 0.000 1.205 215 W CA -0.469 56.700 57.345 -0.292 0.000 1.180 215 W CB 0.325 29.617 29.460 -0.281 0.000 1.477 215 W HN 0.596 nan 8.180 nan 0.000 0.581 216 G N 0.469 109.310 108.800 0.068 0.000 2.387 216 G HA2 0.354 4.313 3.960 -0.001 0.000 0.294 216 G HA3 0.354 4.313 3.960 -0.001 0.000 0.294 216 G C -2.201 172.848 174.900 0.248 0.000 1.509 216 G CA -0.931 44.139 45.100 -0.050 0.000 0.806 216 G HN 0.488 nan 8.290 nan 0.000 0.546 217 E N 0.481 120.877 120.200 0.327 0.000 2.001 217 E HA 0.541 4.890 4.350 -0.001 0.000 0.279 217 E C 0.971 177.649 176.600 0.130 0.000 1.045 217 E CA 1.338 57.894 56.400 0.259 0.000 0.833 217 E CB 0.152 30.004 29.700 0.254 0.000 1.077 217 E HN 1.988 nan 8.360 nan 0.000 0.397 218 G N 2.935 111.796 108.800 0.102 0.000 2.553 218 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.242 218 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.242 218 G C -0.621 174.313 174.900 0.057 0.000 1.277 218 G CA -0.312 44.830 45.100 0.069 0.000 0.910 218 G HN 0.768 nan 8.290 nan 0.000 0.576 219 c N -0.234 118.396 118.600 0.051 0.000 2.516 219 c HA 0.819 5.389 4.570 -0.001 0.000 0.338 219 c C 1.141 175.257 174.090 0.044 0.000 1.132 219 c CA 0.979 57.336 56.329 0.046 0.000 1.310 219 c CB 0.379 42.925 42.510 0.060 0.000 1.898 219 c HN 2.696 nan 8.230 nan 0.000 0.452 220 A N 2.633 125.478 122.820 0.042 0.000 2.861 220 A HA -0.223 4.097 4.320 -0.001 0.000 0.261 220 A C 0.456 178.062 177.584 0.036 0.000 1.351 220 A CA 1.268 53.333 52.037 0.046 0.000 0.904 220 A CB -2.006 17.022 19.000 0.046 0.000 1.076 220 A HN 0.908 nan 8.150 nan 0.000 0.729 221 Q N -0.302 119.515 119.800 0.028 0.000 2.454 221 Q HA 0.329 4.668 4.340 -0.001 0.000 0.247 221 Q C 0.811 176.816 176.000 0.008 0.000 1.028 221 Q CA 0.096 55.907 55.803 0.014 0.000 0.910 221 Q CB 0.463 29.205 28.738 0.006 0.000 1.276 221 Q HN 0.808 nan 8.270 nan 0.000 0.489 222 R N 0.533 121.034 120.500 0.001 0.000 2.643 222 R HA 0.021 4.361 4.340 -0.001 0.000 0.270 222 R C -0.495 175.790 176.300 -0.025 0.000 1.061 222 R CA -0.167 55.933 56.100 -0.000 0.000 1.107 222 R CB 0.288 30.587 30.300 -0.001 0.000 0.999 222 R HN 0.682 nan 8.270 nan 0.000 0.460 223 E N 0.454 120.640 120.200 -0.023 0.000 2.440 223 E HA -0.221 4.129 4.350 -0.001 0.000 0.246 223 E C -0.789 175.736 176.600 -0.125 0.000 1.165 223 E CA 0.543 56.909 56.400 -0.056 0.000 0.726 223 E CB -0.570 29.095 29.700 -0.058 0.000 1.271 223 E HN 0.523 nan 8.360 nan 0.000 0.397 224 R N -0.596 119.847 120.500 -0.095 0.000 2.718 224 R HA 0.251 4.591 4.340 -0.001 0.000 0.266 224 R C -2.764 173.551 176.300 0.025 0.000 1.776 224 R CA -1.814 54.201 56.100 -0.141 0.000 1.567 224 R CB 0.851 31.088 30.300 -0.106 0.000 1.336 224 R HN -0.001 nan 8.270 nan 0.000 0.619 225 P HA 0.065 nan 4.420 nan 0.000 0.269 225 P C 0.538 177.853 177.300 0.025 0.000 1.215 225 P CA -0.014 63.127 63.100 0.069 0.000 0.780 225 P CB 0.765 32.501 31.700 0.060 0.000 0.898 226 G N 0.979 109.773 108.800 -0.009 0.000 2.442 226 G HA2 0.402 4.362 3.960 -0.001 0.000 0.249 226 G HA3 0.402 4.362 3.960 -0.001 0.000 0.249 226 G C -0.709 174.013 174.900 -0.297 0.000 1.263 226 G CA -0.284 44.719 45.100 -0.163 0.000 0.846 226 G HN 0.348 nan 8.290 nan 0.000 0.555 227 V N 2.313 121.759 119.914 -0.779 0.000 2.435 227 V HA 0.489 4.609 4.120 -0.001 0.000 0.290 227 V C -0.868 174.794 176.094 -0.720 0.000 1.030 227 V CA -0.622 61.189 62.300 -0.815 0.000 0.881 227 V CB 0.741 31.543 31.823 -1.701 0.000 0.983 227 V HN 0.628 nan 8.190 nan 0.000 0.445 228 Y N 0.675 120.811 120.300 -0.273 0.000 2.570 228 Y HA 0.529 5.079 4.550 -0.000 0.000 0.345 228 Y C 0.725 176.580 175.900 -0.075 0.000 1.014 228 Y CA -1.068 56.952 58.100 -0.134 0.000 1.063 228 Y CB 1.633 40.032 38.460 -0.102 0.000 1.272 228 Y HN 0.506 nan 8.280 nan 0.000 0.477 229 T N 1.606 116.233 114.554 0.122 0.000 2.901 229 T HA 0.012 4.362 4.350 -0.001 0.000 0.301 229 T C 0.172 174.938 174.700 0.110 0.000 1.012 229 T CA -0.325 61.819 62.100 0.074 0.000 1.135 229 T CB -0.003 68.853 68.868 -0.019 0.000 0.936 229 T HN 0.405 nan 8.240 nan 0.000 0.539 230 N N 3.419 122.196 118.700 0.129 0.000 2.807 230 N HA 0.077 4.817 4.740 -0.001 0.000 0.259 230 N C 1.262 176.890 175.510 0.197 0.000 1.149 230 N CA -0.335 52.783 53.050 0.114 0.000 1.042 230 N CB -0.262 38.259 38.487 0.056 0.000 1.367 230 N HN 0.353 nan 8.380 nan 0.000 0.516 231 V N 2.508 122.529 119.914 0.178 0.000 2.313 231 V HA -0.295 3.825 4.120 -0.001 0.000 0.253 231 V C 2.298 178.529 176.094 0.228 0.000 1.070 231 V CA 1.899 64.332 62.300 0.222 0.000 1.057 231 V CB -0.709 31.191 31.823 0.128 0.000 0.653 231 V HN 0.530 nan 8.190 nan 0.000 0.450 232 V N -0.030 119.970 119.914 0.143 0.000 2.453 232 V HA -0.222 3.898 4.120 -0.001 0.000 0.252 232 V C 2.363 178.495 176.094 0.063 0.000 1.068 232 V CA 2.077 64.441 62.300 0.107 0.000 1.070 232 V CB -0.468 31.407 31.823 0.087 0.000 0.664 232 V HN 0.604 nan 8.190 nan 0.000 0.461 233 E N -0.904 119.292 120.200 -0.006 0.000 2.516 233 E HA -0.074 4.276 4.350 -0.001 0.000 0.199 233 E C 0.491 176.827 176.600 -0.440 0.000 1.069 233 E CA 0.661 56.918 56.400 -0.238 0.000 0.876 233 E CB -0.069 29.374 29.700 -0.429 0.000 0.843 233 E HN 0.883 nan 8.360 nan 0.000 0.530 234 Y N -1.510 118.849 120.300 0.098 0.000 2.717 234 Y HA 0.026 4.575 4.550 -0.001 0.000 0.250 234 Y C 1.750 177.792 175.900 0.237 0.000 1.149 234 Y CA -0.249 57.970 58.100 0.198 0.000 1.211 234 Y CB 0.166 38.738 38.460 0.187 0.000 1.289 234 Y HN -0.094 nan 8.280 nan 0.000 0.552 235 V N -2.757 117.302 119.914 0.241 0.000 2.407 235 V HA -0.198 3.922 4.120 -0.001 0.000 0.248 235 V C 1.685 177.864 176.094 0.141 0.000 1.055 235 V CA 2.171 64.573 62.300 0.170 0.000 1.049 235 V CB -0.085 31.801 31.823 0.106 0.000 0.662 235 V HN 0.167 nan 8.190 nan 0.000 0.455 236 D N -0.529 119.961 120.400 0.150 0.000 2.097 236 D HA -0.171 4.469 4.640 -0.001 0.000 0.197 236 D C 1.653 178.042 176.300 0.150 0.000 0.984 236 D CA 1.800 55.871 54.000 0.117 0.000 0.826 236 D CB -0.410 40.456 40.800 0.111 0.000 0.973 236 D HN 0.718 nan 8.370 nan 0.000 0.460 237 W N 1.856 123.221 121.300 0.107 0.000 2.318 237 W HA -0.173 4.487 4.660 -0.001 0.000 0.313 237 W C 2.138 178.679 176.519 0.037 0.000 1.221 237 W CA 1.405 58.821 57.345 0.118 0.000 1.266 237 W CB -0.527 29.118 29.460 0.309 0.000 1.150 237 W HN -0.112 nan 8.180 nan 0.000 0.496 238 I N 0.155 120.792 120.570 0.112 0.000 2.208 238 I HA -0.317 3.853 4.170 -0.001 0.000 0.245 238 I C 2.412 178.321 176.117 -0.347 0.000 1.097 238 I CA 1.442 62.628 61.300 -0.191 0.000 1.363 238 I CB -0.945 37.083 38.000 0.047 0.000 1.051 238 I HN 0.106 nan 8.210 nan 0.000 0.413 239 L N 1.090 122.199 121.223 -0.190 0.000 2.017 239 L HA -0.241 4.099 4.340 -0.001 0.000 0.208 239 L C 2.530 179.249 176.870 -0.252 0.000 1.073 239 L CA 2.044 56.768 54.840 -0.194 0.000 0.745 239 L CB -0.771 41.234 42.059 -0.090 0.000 0.894 239 L HN 0.298 nan 8.230 nan 0.000 0.432 240 E N -0.760 119.296 120.200 -0.240 0.000 2.085 240 E HA -0.251 4.099 4.350 -0.001 0.000 0.194 240 E C 1.772 178.160 176.600 -0.353 0.000 0.994 240 E CA 1.196 57.452 56.400 -0.241 0.000 0.801 240 E CB 0.018 29.606 29.700 -0.186 0.000 0.743 240 E HN 0.353 nan 8.360 nan 0.000 0.453 241 K N -0.015 120.031 120.400 -0.590 0.000 2.296 241 K HA -0.038 4.282 4.320 -0.001 0.000 0.200 241 K C 2.179 178.409 176.600 -0.615 0.000 1.048 241 K CA 1.502 57.406 56.287 -0.639 0.000 0.966 241 K CB -0.148 31.722 32.500 -1.050 0.000 0.754 241 K HN 0.380 nan 8.250 nan 0.000 0.466 242 T N -1.591 112.520 114.554 -0.739 0.000 3.057 242 T HA 0.081 4.430 4.350 -0.001 0.000 0.254 242 T C 0.833 175.322 174.700 -0.352 0.000 1.094 242 T CA -0.084 61.432 62.100 -0.972 0.000 1.088 242 T CB 0.190 68.302 68.868 -1.259 0.000 0.934 242 T HN -0.009 nan 8.240 nan 0.000 0.497 243 Q N 1.565 121.226 119.800 -0.232 0.000 2.296 243 Q HA 0.597 4.937 4.340 -0.001 0.000 0.262 243 Q C 0.232 176.216 176.000 -0.027 0.000 0.981 243 Q CA -0.369 55.379 55.803 -0.091 0.000 0.905 243 Q CB 1.394 30.078 28.738 -0.090 0.000 1.186 243 Q HN 0.542 nan 8.270 nan 0.000 0.399 244 A N 0.000 122.839 122.820 0.031 0.000 2.254 244 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 244 A CA 0.000 52.065 52.037 0.047 0.000 0.836 244 A CB 0.000 19.036 19.000 0.060 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486