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 3jtl_1_Q DATA FIRST_RESID 4 DATA SEQUENCE KRAALIQNLR DSYTETSSFA VIEEWAAGTL QEIEGIAKAA AEAHGVIRNS DATA SEQUENCE TYGRAQAEKS PEQLLGVLQR YQDLCHNVYC QAETIRTVIA IRIPEHKEED DATA SEQUENCE NLGVAVQHAV LKIIDELEIK TLGSGEKSGS GGAPTPIGMY ALREYLSARS DATA SEQUENCE TVEDKLLGXX XXXXXXXXGG SQSPSLLLEL RQIDADFMLK VELATTHLST DATA SEQUENCE MVRAVINAYL LNWKKLIQPR THLDVLYR 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.603 176.600 0.006 0.000 0.988 4 K CA 0.000 56.289 56.287 0.004 0.000 0.838 4 K CB 0.000 32.502 32.500 0.003 0.000 1.064 5 R N 1.601 122.103 120.500 0.004 0.000 2.075 5 R HA 0.117 4.456 4.340 -0.001 0.000 0.226 5 R C 1.663 177.967 176.300 0.007 0.000 1.114 5 R CA 1.430 57.534 56.100 0.006 0.000 0.972 5 R CB -0.179 30.124 30.300 0.004 0.000 0.869 5 R HN 0.672 nan 8.270 nan 0.000 0.437 6 A N 1.335 124.157 122.820 0.004 0.000 1.933 6 A HA -0.116 4.204 4.320 -0.001 0.000 0.218 6 A C 2.331 179.920 177.584 0.009 0.000 1.175 6 A CA 1.703 53.743 52.037 0.004 0.000 0.628 6 A CB -0.620 18.379 19.000 -0.001 0.000 0.814 6 A HN 0.388 nan 8.150 nan 0.000 0.444 7 A N -0.407 122.418 122.820 0.008 0.000 1.933 7 A HA -0.011 4.309 4.320 -0.001 0.000 0.218 7 A C 2.168 179.761 177.584 0.016 0.000 1.175 7 A CA 1.421 53.464 52.037 0.011 0.000 0.628 7 A CB -0.520 18.485 19.000 0.009 0.000 0.814 7 A HN 0.471 nan 8.150 nan 0.000 0.444 8 L N -0.521 120.711 121.223 0.016 0.000 1.994 8 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 8 L C 2.517 179.402 176.870 0.025 0.000 1.071 8 L CA 1.379 56.230 54.840 0.020 0.000 0.745 8 L CB -0.437 41.632 42.059 0.017 0.000 0.892 8 L HN 0.385 nan 8.230 nan 0.000 0.431 9 I N -0.675 119.908 120.570 0.022 0.000 2.163 9 I HA -0.341 3.829 4.170 -0.001 0.000 0.243 9 I C 2.654 178.790 176.117 0.032 0.000 1.085 9 I CA 1.231 62.547 61.300 0.026 0.000 1.347 9 I CB -0.254 37.759 38.000 0.022 0.000 1.044 9 I HN 0.348 nan 8.210 nan 0.000 0.408 10 Q N 1.354 121.170 119.800 0.027 0.000 2.084 10 Q HA -0.203 4.136 4.340 -0.001 0.000 0.202 10 Q C 1.885 177.906 176.000 0.036 0.000 0.978 10 Q CA 1.818 57.638 55.803 0.029 0.000 0.844 10 Q CB -0.194 28.557 28.738 0.021 0.000 0.898 10 Q HN 0.401 nan 8.270 nan 0.000 0.426 11 N N -0.190 118.530 118.700 0.034 0.000 2.104 11 N HA -0.145 4.595 4.740 -0.001 0.000 0.190 11 N C 1.642 177.189 175.510 0.062 0.000 1.024 11 N CA 1.040 54.114 53.050 0.040 0.000 0.853 11 N CB -0.364 38.143 38.487 0.034 0.000 1.008 11 N HN 0.281 nan 8.380 nan 0.000 0.424 12 L N 0.858 122.121 121.223 0.067 0.000 2.012 12 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 12 L C 2.291 179.234 176.870 0.121 0.000 1.073 12 L CA 1.309 56.205 54.840 0.093 0.000 0.748 12 L CB -0.087 42.008 42.059 0.059 0.000 0.891 12 L HN 0.209 nan 8.230 nan 0.000 0.431 13 R N -0.772 119.780 120.500 0.087 0.000 2.161 13 R HA -0.071 4.268 4.340 -0.001 0.000 0.213 13 R C 1.652 178.006 176.300 0.090 0.000 1.055 13 R CA 0.826 56.982 56.100 0.093 0.000 0.996 13 R CB -0.254 30.086 30.300 0.066 0.000 0.901 13 R HN 0.371 nan 8.270 nan 0.000 0.456 14 D N 0.801 121.240 120.400 0.065 0.000 2.144 14 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 14 D C 1.875 178.189 176.300 0.023 0.000 0.978 14 D CA 1.718 55.741 54.000 0.039 0.000 0.833 14 D CB -0.070 40.745 40.800 0.025 0.000 0.961 14 D HN 0.193 nan 8.370 nan 0.000 0.470 15 S N -1.264 114.461 115.700 0.041 0.000 2.527 15 S HA -0.068 4.401 4.470 -0.001 0.000 0.222 15 S C 0.389 174.888 174.600 -0.168 0.000 0.985 15 S CA 0.067 58.241 58.200 -0.043 0.000 0.921 15 S CB -0.173 63.035 63.200 0.014 0.000 0.772 15 S HN 0.180 nan 8.310 nan 0.000 0.529 16 Y N 2.591 122.896 120.300 0.009 0.000 2.628 16 Y HA 0.389 4.938 4.550 -0.001 0.000 0.354 16 Y C 0.617 176.528 175.900 0.019 0.000 1.061 16 Y CA -0.862 57.243 58.100 0.008 0.000 1.251 16 Y CB 0.886 39.350 38.460 0.008 0.000 1.098 16 Y HN 0.259 nan 8.280 nan 0.000 0.626 17 T N -3.205 111.409 114.554 0.099 0.000 2.884 17 T HA 0.163 4.513 4.350 -0.001 0.000 0.277 17 T C 1.138 175.896 174.700 0.098 0.000 0.976 17 T CA -0.552 61.599 62.100 0.084 0.000 0.956 17 T CB 1.392 70.284 68.868 0.040 0.000 1.113 17 T HN 0.451 nan 8.240 nan 0.000 0.554 18 E N 0.078 120.336 120.200 0.097 0.000 2.268 18 E HA -0.100 4.250 4.350 -0.001 0.000 0.195 18 E C 1.853 178.505 176.600 0.088 0.000 0.995 18 E CA 1.405 57.879 56.400 0.122 0.000 0.836 18 E CB -0.618 29.151 29.700 0.115 0.000 0.763 18 E HN 0.849 nan 8.360 nan 0.000 0.491 19 T N -0.708 113.872 114.554 0.044 0.000 2.985 19 T HA -0.013 4.336 4.350 -0.001 0.000 0.266 19 T C 2.076 176.796 174.700 0.032 0.000 1.076 19 T CA 0.899 63.032 62.100 0.056 0.000 1.135 19 T CB -0.064 68.816 68.868 0.021 0.000 0.890 19 T HN 0.002 nan 8.240 nan 0.000 0.480 20 S N 2.480 118.184 115.700 0.007 0.000 2.359 20 S HA -0.143 4.326 4.470 -0.001 0.000 0.224 20 S C 2.537 177.097 174.600 -0.067 0.000 1.035 20 S CA 1.583 59.763 58.200 -0.033 0.000 1.018 20 S CB -0.472 62.726 63.200 -0.002 0.000 0.876 20 S HN 0.794 nan 8.310 nan 0.000 0.448 21 S N 0.955 116.639 115.700 -0.027 0.000 2.425 21 S HA 0.076 4.545 4.470 -0.001 0.000 0.225 21 S C 1.605 176.020 174.600 -0.308 0.000 1.024 21 S CA 0.277 58.382 58.200 -0.159 0.000 0.951 21 S CB -0.624 62.568 63.200 -0.014 0.000 0.796 21 S HN 0.421 nan 8.310 nan 0.000 0.498 22 F N 3.358 123.158 119.950 -0.251 0.000 2.186 22 F HA 0.191 4.718 4.527 -0.001 0.000 0.299 22 F C 2.472 178.100 175.800 -0.287 0.000 1.090 22 F CA 0.353 58.189 58.000 -0.273 0.000 1.307 22 F CB -0.990 37.901 39.000 -0.181 0.000 1.019 22 F HN 0.260 nan 8.300 nan 0.000 0.489 23 A N 0.166 122.807 122.820 -0.297 0.000 1.903 23 A HA -0.218 4.102 4.320 -0.001 0.000 0.219 23 A C 2.353 179.663 177.584 -0.457 0.000 1.191 23 A CA 2.531 54.357 52.037 -0.353 0.000 0.638 23 A CB -1.497 17.387 19.000 -0.193 0.000 0.823 23 A HN 0.266 nan 8.150 nan 0.000 0.451 24 V N 0.473 120.089 119.914 -0.497 0.000 2.332 24 V HA -0.266 3.854 4.120 -0.001 0.000 0.248 24 V C 2.414 177.969 176.094 -0.899 0.000 1.055 24 V CA 1.858 63.742 62.300 -0.694 0.000 1.038 24 V CB -0.687 30.653 31.823 -0.804 0.000 0.651 24 V HN 0.542 nan 8.190 nan 0.000 0.450 25 I N -0.032 120.041 120.570 -0.828 0.000 2.394 25 I HA -0.165 4.004 4.170 -0.001 0.000 0.251 25 I C 2.508 178.365 176.117 -0.434 0.000 1.136 25 I CA 1.447 62.367 61.300 -0.634 0.000 1.425 25 I CB -0.984 36.685 38.000 -0.551 0.000 1.079 25 I HN 0.500 nan 8.210 nan 0.000 0.425 26 E N 0.515 120.358 120.200 -0.594 0.000 2.072 26 E HA -0.265 4.084 4.350 -0.001 0.000 0.191 26 E C 1.989 178.462 176.600 -0.212 0.000 0.985 26 E CA 1.138 57.277 56.400 -0.435 0.000 0.801 26 E CB -0.036 29.349 29.700 -0.524 0.000 0.750 26 E HN 0.335 nan 8.360 nan 0.000 0.452 27 E N 0.553 120.630 120.200 -0.205 0.000 2.077 27 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 27 E C 1.555 178.231 176.600 0.127 0.000 0.989 27 E CA 1.190 57.558 56.400 -0.053 0.000 0.800 27 E CB -0.259 29.403 29.700 -0.065 0.000 0.746 27 E HN 0.264 nan 8.360 nan 0.000 0.452 28 W N 0.611 121.827 121.300 -0.140 0.000 2.363 28 W HA 0.084 4.743 4.660 -0.000 0.000 0.296 28 W C 2.425 178.893 176.519 -0.084 0.000 1.212 28 W CA 1.248 58.529 57.345 -0.106 0.000 1.260 28 W CB -1.218 28.175 29.460 -0.112 0.000 1.131 28 W HN 0.266 nan 8.180 nan 0.000 0.530 29 A N -0.458 122.438 122.820 0.127 0.000 1.968 29 A HA 0.189 4.508 4.320 -0.001 0.000 0.217 29 A C 2.068 179.670 177.584 0.029 0.000 1.169 29 A CA 2.164 54.236 52.037 0.059 0.000 0.638 29 A CB -0.732 18.282 19.000 0.024 0.000 0.812 29 A HN 0.102 nan 8.150 nan 0.000 0.446 30 A N -0.934 121.896 122.820 0.017 0.000 2.179 30 A HA 0.450 4.769 4.320 -0.001 0.000 0.224 30 A C 2.320 179.911 177.584 0.011 0.000 1.759 30 A CA 1.106 53.145 52.037 0.005 0.000 0.688 30 A CB -1.336 17.655 19.000 -0.014 0.000 1.342 30 A HN 0.591 nan 8.150 nan 0.000 0.543 31 G N -0.841 107.967 108.800 0.014 0.000 2.414 31 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.215 31 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.215 31 G C 1.528 176.437 174.900 0.015 0.000 1.188 31 G CA 1.858 46.966 45.100 0.014 0.000 0.783 31 G HN 0.435 nan 8.290 nan 0.000 0.537 32 T N 1.377 115.952 114.554 0.034 0.000 2.708 32 T HA -0.032 4.318 4.350 -0.001 0.000 0.266 32 T C 2.415 177.084 174.700 -0.050 0.000 1.037 32 T CA 0.881 62.972 62.100 -0.015 0.000 1.146 32 T CB -0.232 68.602 68.868 -0.056 0.000 0.865 32 T HN 0.106 nan 8.240 nan 0.000 0.435 33 L N 0.553 121.754 121.223 -0.036 0.000 2.201 33 L HA -0.083 4.256 4.340 -0.001 0.000 0.212 33 L C 2.818 179.675 176.870 -0.022 0.000 1.105 33 L CA 1.141 55.956 54.840 -0.041 0.000 0.775 33 L CB -0.348 41.697 42.059 -0.022 0.000 0.913 33 L HN 0.312 nan 8.230 nan 0.000 0.440 34 Q N -0.331 119.462 119.800 -0.011 0.000 2.089 34 Q HA -0.220 4.119 4.340 -0.001 0.000 0.195 34 Q C 2.067 178.065 176.000 -0.004 0.000 0.963 34 Q CA 1.131 56.931 55.803 -0.005 0.000 0.834 34 Q CB 0.205 28.943 28.738 -0.001 0.000 0.906 34 Q HN 0.270 nan 8.270 nan 0.000 0.452 35 E N 0.798 120.995 120.200 -0.005 0.000 2.118 35 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 35 E C 1.601 178.204 176.600 0.006 0.000 0.992 35 E CA 1.284 57.684 56.400 -0.000 0.000 0.804 35 E CB -0.275 29.423 29.700 -0.004 0.000 0.741 35 E HN 0.445 nan 8.360 nan 0.000 0.458 36 I N 0.486 121.053 120.570 -0.006 0.000 2.179 36 I HA -0.230 3.939 4.170 -0.001 0.000 0.242 36 I C 2.624 178.749 176.117 0.013 0.000 1.088 36 I CA 1.654 62.961 61.300 0.011 0.000 1.357 36 I CB -0.333 37.657 38.000 -0.017 0.000 1.051 36 I HN 0.251 nan 8.210 nan 0.000 0.409 37 E N 0.884 121.084 120.200 -0.001 0.000 2.110 37 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 37 E C 2.247 178.848 176.600 0.002 0.000 0.988 37 E CA 1.215 57.614 56.400 -0.003 0.000 0.804 37 E CB -0.155 29.542 29.700 -0.005 0.000 0.745 37 E HN 0.541 nan 8.360 nan 0.000 0.458 38 G N 1.256 110.060 108.800 0.006 0.000 2.418 38 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 38 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 38 G C 1.578 176.486 174.900 0.013 0.000 1.158 38 G CA 0.740 45.846 45.100 0.009 0.000 0.771 38 G HN 0.228 nan 8.290 nan 0.000 0.545 39 I N 1.459 122.044 120.570 0.025 0.000 2.208 39 I HA -0.205 3.965 4.170 -0.001 0.000 0.245 39 I C 3.280 179.399 176.117 0.003 0.000 1.097 39 I CA 0.984 62.305 61.300 0.035 0.000 1.363 39 I CB -0.169 37.886 38.000 0.091 0.000 1.051 39 I HN 0.245 nan 8.210 nan 0.000 0.413 40 A N 0.750 123.566 122.820 -0.006 0.000 1.940 40 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 40 A C 2.284 179.852 177.584 -0.026 0.000 1.176 40 A CA 1.803 53.821 52.037 -0.032 0.000 0.631 40 A CB -0.394 18.588 19.000 -0.029 0.000 0.814 40 A HN 0.353 nan 8.150 nan 0.000 0.446 41 K N -0.418 119.975 120.400 -0.011 0.000 2.116 41 K HA 0.161 4.480 4.320 -0.001 0.000 0.203 41 K C 2.315 178.916 176.600 0.001 0.000 1.052 41 K CA 0.861 57.145 56.287 -0.005 0.000 0.952 41 K CB -0.283 32.218 32.500 0.000 0.000 0.729 41 K HN 0.396 nan 8.250 nan 0.000 0.446 42 A N 1.710 124.531 122.820 0.003 0.000 1.883 42 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 42 A C 2.408 179.995 177.584 0.006 0.000 1.186 42 A CA 2.070 54.112 52.037 0.008 0.000 0.624 42 A CB -0.909 18.098 19.000 0.011 0.000 0.822 42 A HN 0.323 nan 8.150 nan 0.000 0.444 43 A N -0.402 122.413 122.820 -0.009 0.000 1.933 43 A HA 0.183 4.503 4.320 -0.001 0.000 0.218 43 A C 2.463 180.051 177.584 0.006 0.000 1.175 43 A CA 2.053 54.080 52.037 -0.018 0.000 0.628 43 A CB -0.903 18.058 19.000 -0.065 0.000 0.814 43 A HN 1.082 nan 8.150 nan 0.000 0.444 44 A N -0.863 121.955 122.820 -0.004 0.000 1.968 44 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 44 A C 2.026 179.649 177.584 0.064 0.000 1.169 44 A CA 1.478 53.524 52.037 0.015 0.000 0.638 44 A CB -0.374 18.619 19.000 -0.012 0.000 0.812 44 A HN 0.579 nan 8.150 nan 0.000 0.446 45 E N -0.023 120.202 120.200 0.041 0.000 2.072 45 E HA -0.112 4.238 4.350 -0.001 0.000 0.191 45 E C 2.206 178.837 176.600 0.052 0.000 0.985 45 E CA 0.956 57.381 56.400 0.042 0.000 0.801 45 E CB -0.157 29.558 29.700 0.026 0.000 0.750 45 E HN 0.529 nan 8.360 nan 0.000 0.452 46 A N 0.710 123.562 122.820 0.054 0.000 1.969 46 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 46 A C 2.043 179.676 177.584 0.081 0.000 1.169 46 A CA 1.370 53.441 52.037 0.055 0.000 0.635 46 A CB -0.782 18.243 19.000 0.041 0.000 0.810 46 A HN 0.404 nan 8.150 nan 0.000 0.445 47 H N -0.286 118.784 119.070 0.000 0.000 2.387 47 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 47 H C 2.253 177.586 175.328 0.007 0.000 1.090 47 H CA 1.535 57.584 56.048 0.001 0.000 1.332 47 H CB -0.182 29.571 29.762 -0.014 0.000 1.386 47 H HN 0.451 nan 8.280 nan 0.000 0.516 48 G N 0.358 109.190 108.800 0.054 0.000 2.421 48 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.216 48 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.216 48 G C 1.934 176.819 174.900 -0.025 0.000 1.171 48 G CA 0.903 46.006 45.100 0.004 0.000 0.775 48 G HN 0.320 nan 8.290 nan 0.000 0.543 49 V N 1.201 121.116 119.914 0.001 0.000 2.282 49 V HA -0.227 3.892 4.120 -0.001 0.000 0.249 49 V C 2.823 178.924 176.094 0.012 0.000 1.057 49 V CA 1.952 64.260 62.300 0.013 0.000 1.032 49 V CB -0.370 31.471 31.823 0.029 0.000 0.645 49 V HN 0.420 nan 8.190 nan 0.000 0.447 50 I N -0.590 119.975 120.570 -0.008 0.000 2.315 50 I HA -0.207 3.963 4.170 -0.001 0.000 0.248 50 I C 2.679 178.749 176.117 -0.079 0.000 1.117 50 I CA 1.505 62.807 61.300 0.003 0.000 1.404 50 I CB -0.468 37.519 38.000 -0.021 0.000 1.071 50 I HN 0.226 nan 8.210 nan 0.000 0.419 51 R N 1.257 121.649 120.500 -0.179 0.000 2.127 51 R HA -0.185 4.154 4.340 -0.001 0.000 0.238 51 R C 1.670 177.928 176.300 -0.070 0.000 1.134 51 R CA 1.750 57.747 56.100 -0.172 0.000 0.975 51 R CB -0.142 30.034 30.300 -0.207 0.000 0.865 51 R HN 0.348 nan 8.270 nan 0.000 0.447 52 N N 0.028 118.708 118.700 -0.033 0.000 2.416 52 N HA -0.008 4.731 4.740 -0.001 0.000 0.177 52 N C -0.140 175.389 175.510 0.032 0.000 1.036 52 N CA 0.535 53.585 53.050 0.000 0.000 0.901 52 N CB 0.264 38.753 38.487 0.004 0.000 0.976 52 N HN 0.025 nan 8.380 nan 0.000 0.444 53 S N 0.248 115.992 115.700 0.073 0.000 2.548 53 S HA 0.243 4.712 4.470 -0.001 0.000 0.277 53 S C 0.255 174.961 174.600 0.177 0.000 1.315 53 S CA -0.285 57.999 58.200 0.141 0.000 1.050 53 S CB 1.087 64.441 63.200 0.256 0.000 0.918 53 S HN 0.087 nan 8.310 nan 0.000 0.497 54 T N 3.309 117.951 114.554 0.147 0.000 2.845 54 T HA 0.367 4.717 4.350 -0.001 0.000 0.288 54 T C -0.875 173.969 174.700 0.239 0.000 0.980 54 T CA -0.110 62.086 62.100 0.159 0.000 1.071 54 T CB 0.170 69.085 68.868 0.080 0.000 0.941 54 T HN 0.398 nan 8.240 nan 0.000 0.487 55 Y N 1.123 121.422 120.300 -0.002 0.000 2.360 55 Y HA 0.640 5.189 4.550 -0.002 0.000 0.337 55 Y C 0.710 176.610 175.900 0.000 0.000 1.039 55 Y CA -0.680 57.421 58.100 0.001 0.000 1.109 55 Y CB 1.831 40.294 38.460 0.004 0.000 1.201 55 Y HN 0.858 nan 8.280 nan 0.000 0.458 56 G N 2.075 110.902 108.800 0.045 0.000 2.733 56 G HA2 0.316 4.275 3.960 -0.001 0.000 0.288 56 G HA3 0.316 4.275 3.960 -0.001 0.000 0.288 56 G C 0.208 175.106 174.900 -0.003 0.000 1.373 56 G CA -0.895 44.220 45.100 0.026 0.000 0.895 56 G HN 0.605 nan 8.290 nan 0.000 0.479 57 R N -0.366 120.137 120.500 0.004 0.000 2.174 57 R HA -0.247 4.092 4.340 -0.001 0.000 0.253 57 R C 2.820 179.102 176.300 -0.030 0.000 1.165 57 R CA 1.788 57.885 56.100 -0.005 0.000 0.984 57 R CB -0.389 29.909 30.300 -0.003 0.000 0.873 57 R HN 0.592 nan 8.270 nan 0.000 0.456 58 A N 0.775 123.568 122.820 -0.046 0.000 1.940 58 A HA -0.297 4.022 4.320 -0.001 0.000 0.221 58 A C 1.994 179.518 177.584 -0.100 0.000 1.190 58 A CA 1.834 53.831 52.037 -0.067 0.000 0.647 58 A CB -0.435 18.520 19.000 -0.075 0.000 0.821 58 A HN 0.291 nan 8.150 nan 0.000 0.457 59 Q N -1.025 118.682 119.800 -0.155 0.000 2.297 59 Q HA 0.237 4.577 4.340 -0.001 0.000 0.204 59 Q C 1.963 177.904 176.000 -0.098 0.000 0.962 59 Q CA 1.158 56.824 55.803 -0.229 0.000 0.879 59 Q CB -0.438 27.954 28.738 -0.576 0.000 0.947 59 Q HN 0.667 nan 8.270 nan 0.000 0.462 60 A N 0.070 122.864 122.820 -0.042 0.000 2.238 60 A HA -0.021 4.299 4.320 -0.001 0.000 0.208 60 A C 1.076 178.645 177.584 -0.025 0.000 1.177 60 A CA 0.431 52.460 52.037 -0.013 0.000 0.804 60 A CB -0.000 19.003 19.000 0.004 0.000 0.823 60 A HN 0.259 nan 8.150 nan 0.000 0.482 61 E N -0.640 119.539 120.200 -0.036 0.000 2.476 61 E HA 0.126 4.476 4.350 -0.001 0.000 0.196 61 E C -0.307 176.274 176.600 -0.031 0.000 1.029 61 E CA 0.007 56.388 56.400 -0.031 0.000 0.896 61 E CB 0.450 30.132 29.700 -0.030 0.000 1.012 61 E HN 0.076 nan 8.360 nan 0.000 0.475 62 K N 0.633 121.012 120.400 -0.034 0.000 2.565 62 K HA 0.287 4.606 4.320 -0.001 0.000 0.251 62 K C -1.364 175.228 176.600 -0.013 0.000 0.956 62 K CA -0.409 55.863 56.287 -0.026 0.000 0.809 62 K CB 2.084 34.563 32.500 -0.034 0.000 1.267 62 K HN -0.177 nan 8.250 nan 0.000 0.438 63 S N 4.313 120.015 115.700 0.002 0.000 2.474 63 S HA 0.319 4.789 4.470 -0.001 0.000 0.276 63 S C -2.384 172.254 174.600 0.064 0.000 1.227 63 S CA -1.028 57.193 58.200 0.035 0.000 1.050 63 S CB 0.574 63.793 63.200 0.031 0.000 0.939 63 S HN 0.250 nan 8.310 nan 0.000 0.490 64 P HA 0.144 nan 4.420 nan 0.000 0.264 64 P C 0.283 177.628 177.300 0.075 0.000 1.229 64 P CA -0.010 63.141 63.100 0.084 0.000 0.780 64 P CB 0.392 32.166 31.700 0.124 0.000 0.808 65 E N 2.104 122.332 120.200 0.045 0.000 2.347 65 E HA -0.195 4.154 4.350 -0.001 0.000 0.196 65 E C 1.649 178.267 176.600 0.029 0.000 1.008 65 E CA 0.658 57.080 56.400 0.038 0.000 0.852 65 E CB 0.082 29.798 29.700 0.025 0.000 0.783 65 E HN 0.480 nan 8.360 nan 0.000 0.505 66 Q N -0.129 119.688 119.800 0.028 0.000 2.046 66 Q HA -0.144 4.196 4.340 -0.001 0.000 0.200 66 Q C 2.038 178.041 176.000 0.005 0.000 0.975 66 Q CA 0.987 56.801 55.803 0.020 0.000 0.836 66 Q CB 0.138 28.890 28.738 0.024 0.000 0.896 66 Q HN 0.357 nan 8.270 nan 0.000 0.428 67 L N 0.142 121.363 121.223 -0.003 0.000 2.044 67 L HA -0.175 4.165 4.340 -0.001 0.000 0.205 67 L C 2.468 179.269 176.870 -0.115 0.000 1.075 67 L CA 0.767 55.557 54.840 -0.083 0.000 0.747 67 L CB -0.689 41.279 42.059 -0.151 0.000 0.903 67 L HN 0.281 nan 8.230 nan 0.000 0.435 68 L N 0.352 121.551 121.223 -0.040 0.000 2.089 68 L HA -0.205 4.135 4.340 -0.001 0.000 0.213 68 L C 2.614 179.488 176.870 0.007 0.000 1.079 68 L CA 1.635 56.478 54.840 0.005 0.000 0.758 68 L CB -0.893 41.203 42.059 0.062 0.000 0.891 68 L HN 0.315 nan 8.230 nan 0.000 0.433 69 G N -1.107 107.698 108.800 0.008 0.000 2.434 69 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.214 69 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.214 69 G C 1.568 176.480 174.900 0.020 0.000 1.202 69 G CA 0.834 45.944 45.100 0.018 0.000 0.788 69 G HN 0.179 nan 8.290 nan 0.000 0.539 70 V N 1.141 121.058 119.914 0.005 0.000 2.231 70 V HA -0.214 3.906 4.120 -0.001 0.000 0.248 70 V C 2.986 179.104 176.094 0.039 0.000 1.054 70 V CA 1.915 64.223 62.300 0.013 0.000 1.015 70 V CB -0.621 31.193 31.823 -0.015 0.000 0.638 70 V HN 0.349 nan 8.190 nan 0.000 0.444 71 L N -0.558 120.669 121.223 0.006 0.000 2.042 71 L HA -0.272 4.068 4.340 -0.001 0.000 0.210 71 L C 2.647 179.586 176.870 0.115 0.000 1.076 71 L CA 2.037 56.909 54.840 0.054 0.000 0.749 71 L CB -0.576 41.467 42.059 -0.027 0.000 0.893 71 L HN 0.377 nan 8.230 nan 0.000 0.432 72 Q N 0.201 120.046 119.800 0.075 0.000 2.119 72 Q HA -0.214 4.125 4.340 -0.001 0.000 0.201 72 Q C 2.234 178.280 176.000 0.077 0.000 0.972 72 Q CA 1.463 57.311 55.803 0.074 0.000 0.847 72 Q CB -0.111 28.659 28.738 0.054 0.000 0.903 72 Q HN 0.232 nan 8.270 nan 0.000 0.433 73 R N -1.277 119.271 120.500 0.080 0.000 2.081 73 R HA -0.199 4.141 4.340 -0.001 0.000 0.235 73 R C 2.041 178.398 176.300 0.095 0.000 1.131 73 R CA 1.568 57.713 56.100 0.075 0.000 0.960 73 R CB -0.411 29.929 30.300 0.068 0.000 0.856 73 R HN 0.443 nan 8.270 nan 0.000 0.436 74 Y N 1.055 121.359 120.300 0.007 0.000 2.184 74 Y HA -0.199 4.350 4.550 -0.001 0.000 0.290 74 Y C 2.371 178.278 175.900 0.011 0.000 1.129 74 Y CA 1.992 60.092 58.100 0.001 0.000 1.144 74 Y CB -0.386 38.072 38.460 -0.004 0.000 0.995 74 Y HN 0.151 nan 8.280 nan 0.000 0.513 75 Q N 0.079 119.865 119.800 -0.023 0.000 2.135 75 Q HA -0.236 4.103 4.340 -0.001 0.000 0.204 75 Q C 1.518 177.475 176.000 -0.073 0.000 0.981 75 Q CA 2.164 57.912 55.803 -0.091 0.000 0.856 75 Q CB -0.165 28.597 28.738 0.041 0.000 0.902 75 Q HN 0.482 nan 8.270 nan 0.000 0.425 76 D N 0.295 120.689 120.400 -0.009 0.000 2.117 76 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 76 D C 1.875 178.170 176.300 -0.007 0.000 0.987 76 D CA 0.822 54.847 54.000 0.042 0.000 0.829 76 D CB -0.223 40.604 40.800 0.045 0.000 0.961 76 D HN 0.251 nan 8.370 nan 0.000 0.460 77 L N 0.672 121.845 121.223 -0.083 0.000 1.976 77 L HA -0.182 4.158 4.340 -0.001 0.000 0.209 77 L C 2.279 179.052 176.870 -0.162 0.000 1.071 77 L CA 1.665 56.433 54.840 -0.120 0.000 0.746 77 L CB -0.576 41.401 42.059 -0.137 0.000 0.890 77 L HN 0.051 nan 8.230 nan 0.000 0.432 78 C N -0.459 118.657 119.300 -0.307 0.000 2.398 78 C HA -0.258 4.201 4.460 -0.001 0.000 0.279 78 C C 2.692 177.663 174.990 -0.031 0.000 1.250 78 C CA 1.270 60.135 59.018 -0.255 0.000 1.786 78 C CB -1.838 25.652 27.740 -0.418 0.000 2.018 78 C HN 0.715 nan 8.230 nan 0.000 0.494 79 H N 1.017 120.027 119.070 -0.101 0.000 2.353 79 H HA -0.110 4.445 4.556 -0.001 0.000 0.300 79 H C 1.885 177.248 175.328 0.059 0.000 1.090 79 H CA 1.488 57.527 56.048 -0.016 0.000 1.327 79 H CB -0.059 29.692 29.762 -0.017 0.000 1.383 79 H HN 0.478 nan 8.280 nan 0.000 0.508 80 N N 0.487 119.140 118.700 -0.078 0.000 2.216 80 N HA -0.103 4.636 4.740 -0.001 0.000 0.183 80 N C 2.112 177.662 175.510 0.067 0.000 1.017 80 N CA 0.885 53.873 53.050 -0.104 0.000 0.861 80 N CB -0.176 38.261 38.487 -0.085 0.000 0.986 80 N HN 0.199 nan 8.380 nan 0.000 0.428 81 V N 0.950 120.901 119.914 0.062 0.000 2.358 81 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 81 V C 2.069 178.281 176.094 0.197 0.000 1.047 81 V CA 1.243 63.599 62.300 0.094 0.000 1.035 81 V CB -0.694 31.034 31.823 -0.158 0.000 0.658 81 V HN 0.227 nan 8.190 nan 0.000 0.452 82 Y N 0.248 120.580 120.300 0.052 0.000 2.097 82 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 82 Y C 2.629 178.595 175.900 0.111 0.000 1.152 82 Y CA 2.249 60.398 58.100 0.081 0.000 1.136 82 Y CB -0.530 37.975 38.460 0.074 0.000 0.975 82 Y HN 0.230 nan 8.280 nan 0.000 0.498 83 C N 0.331 119.815 119.300 0.306 0.000 2.419 83 C HA -0.184 4.276 4.460 -0.001 0.000 0.281 83 C C 2.553 177.595 174.990 0.086 0.000 1.336 83 C CA 1.403 60.536 59.018 0.191 0.000 1.770 83 C CB -1.117 26.705 27.740 0.136 0.000 1.929 83 C HN 0.654 nan 8.230 nan 0.000 0.509 84 Q N 0.428 120.298 119.800 0.118 0.000 2.089 84 Q HA 0.014 4.353 4.340 -0.001 0.000 0.195 84 Q C 2.587 178.595 176.000 0.013 0.000 0.963 84 Q CA 1.319 57.161 55.803 0.065 0.000 0.834 84 Q CB -0.380 28.457 28.738 0.165 0.000 0.906 84 Q HN 0.652 nan 8.270 nan 0.000 0.452 85 A N 1.577 124.512 122.820 0.191 0.000 1.940 85 A HA -0.277 4.043 4.320 -0.001 0.000 0.221 85 A C 1.916 179.468 177.584 -0.054 0.000 1.190 85 A CA 1.725 53.836 52.037 0.123 0.000 0.647 85 A CB -0.488 18.580 19.000 0.114 0.000 0.821 85 A HN 0.247 nan 8.150 nan 0.000 0.457 86 E N -0.859 119.270 120.200 -0.118 0.000 2.274 86 E HA -0.089 4.260 4.350 -0.001 0.000 0.194 86 E C 2.073 178.629 176.600 -0.075 0.000 0.996 86 E CA 1.312 57.634 56.400 -0.130 0.000 0.840 86 E CB -0.511 29.100 29.700 -0.148 0.000 0.772 86 E HN 0.645 nan 8.360 nan 0.000 0.491 87 T N 1.605 116.139 114.554 -0.034 0.000 2.701 87 T HA -0.075 4.275 4.350 -0.001 0.000 0.263 87 T C 2.092 176.777 174.700 -0.024 0.000 1.040 87 T CA 0.822 62.934 62.100 0.020 0.000 1.147 87 T CB -0.134 68.757 68.868 0.038 0.000 0.865 87 T HN 0.123 nan 8.240 nan 0.000 0.426 88 I N 0.812 121.328 120.570 -0.089 0.000 2.127 88 I HA -0.205 3.964 4.170 -0.001 0.000 0.241 88 I C 2.868 178.978 176.117 -0.011 0.000 1.075 88 I CA 1.402 62.656 61.300 -0.076 0.000 1.334 88 I CB -0.502 37.405 38.000 -0.155 0.000 1.040 88 I HN 0.159 nan 8.210 nan 0.000 0.405 89 R N 0.745 121.227 120.500 -0.030 0.000 2.103 89 R HA -0.194 4.145 4.340 -0.001 0.000 0.242 89 R C 2.228 178.497 176.300 -0.052 0.000 1.142 89 R CA 2.280 58.364 56.100 -0.026 0.000 0.960 89 R CB -0.406 29.866 30.300 -0.046 0.000 0.858 89 R HN 0.303 nan 8.270 nan 0.000 0.439 90 T N 0.557 115.045 114.554 -0.111 0.000 2.746 90 T HA -0.092 4.258 4.350 -0.001 0.000 0.267 90 T C 1.868 176.493 174.700 -0.124 0.000 1.039 90 T CA 1.422 63.399 62.100 -0.204 0.000 1.142 90 T CB -0.153 68.410 68.868 -0.508 0.000 0.866 90 T HN 0.056 nan 8.240 nan 0.000 0.444 91 V N 1.386 121.282 119.914 -0.029 0.000 2.282 91 V HA -0.190 3.929 4.120 -0.001 0.000 0.249 91 V C 2.343 178.469 176.094 0.054 0.000 1.057 91 V CA 1.704 64.043 62.300 0.066 0.000 1.032 91 V CB -0.589 31.312 31.823 0.129 0.000 0.645 91 V HN 0.484 nan 8.190 nan 0.000 0.447 92 I N 0.240 120.839 120.570 0.048 0.000 2.163 92 I HA -0.194 3.975 4.170 -0.001 0.000 0.240 92 I C 2.665 178.781 176.117 -0.002 0.000 1.081 92 I CA 1.498 62.816 61.300 0.030 0.000 1.353 92 I CB -0.675 37.346 38.000 0.034 0.000 1.054 92 I HN 0.264 nan 8.210 nan 0.000 0.407 93 A N 1.420 124.232 122.820 -0.012 0.000 1.940 93 A HA -0.175 4.145 4.320 -0.001 0.000 0.219 93 A C 2.253 179.829 177.584 -0.013 0.000 1.176 93 A CA 1.781 53.810 52.037 -0.014 0.000 0.631 93 A CB -1.009 17.980 19.000 -0.019 0.000 0.814 93 A HN 0.645 nan 8.150 nan 0.000 0.446 94 I N -4.522 116.037 120.570 -0.019 0.000 3.444 94 I HA 0.083 4.252 4.170 -0.001 0.000 0.287 94 I C 1.387 177.510 176.117 0.011 0.000 1.302 94 I CA 0.710 62.007 61.300 -0.006 0.000 1.368 94 I CB -0.099 37.894 38.000 -0.011 0.000 1.048 94 I HN 0.111 nan 8.210 nan 0.000 0.487 95 R N 0.807 121.311 120.500 0.007 0.000 2.508 95 R HA 0.451 4.791 4.340 -0.001 0.000 0.300 95 R C 0.152 176.444 176.300 -0.014 0.000 0.970 95 R CA -0.344 55.761 56.100 0.008 0.000 1.102 95 R CB 0.670 30.980 30.300 0.017 0.000 1.246 95 R HN 0.301 nan 8.270 nan 0.000 0.539 96 I N 4.654 125.210 120.570 -0.023 0.000 2.578 96 I HA 0.031 4.200 4.170 -0.001 0.000 0.286 96 I C -1.517 174.599 176.117 -0.002 0.000 1.126 96 I CA -1.315 59.961 61.300 -0.039 0.000 1.380 96 I CB 0.392 38.374 38.000 -0.029 0.000 1.408 96 I HN -0.091 nan 8.210 nan 0.000 0.532 97 P HA 0.105 nan 4.420 nan 0.000 0.289 97 P C -0.365 176.958 177.300 0.038 0.000 1.299 97 P CA -0.653 62.458 63.100 0.018 0.000 0.766 97 P CB 0.457 32.163 31.700 0.009 0.000 1.226 98 E N -0.337 119.891 120.200 0.046 0.000 2.568 98 E HA -0.172 4.177 4.350 -0.001 0.000 0.262 98 E C -0.245 176.403 176.600 0.080 0.000 0.961 98 E CA 0.270 56.708 56.400 0.065 0.000 0.945 98 E CB -0.068 29.662 29.700 0.050 0.000 0.924 98 E HN 0.393 nan 8.360 nan 0.000 0.467 99 H N 3.849 122.934 119.070 0.025 0.000 2.848 99 H HA 0.213 4.768 4.556 -0.001 0.000 0.317 99 H C -0.680 174.662 175.328 0.023 0.000 1.046 99 H CA 0.456 56.522 56.048 0.029 0.000 1.470 99 H CB 0.439 30.220 29.762 0.031 0.000 1.483 99 H HN 0.344 nan 8.280 nan 0.000 0.548 100 K N 3.039 123.273 120.400 -0.277 0.000 2.509 100 K HA 0.163 4.483 4.320 -0.001 0.000 0.266 100 K C -0.376 176.102 176.600 -0.204 0.000 0.987 100 K CA -0.981 55.233 56.287 -0.122 0.000 0.868 100 K CB 1.662 34.122 32.500 -0.065 0.000 1.421 100 K HN 0.548 nan 8.250 nan 0.000 0.444 101 E N 2.034 122.191 120.200 -0.072 0.000 2.370 101 E HA 0.042 4.392 4.350 -0.001 0.000 0.194 101 E C -0.553 176.021 176.600 -0.043 0.000 1.057 101 E CA 0.199 56.568 56.400 -0.053 0.000 1.011 101 E CB 0.042 29.743 29.700 0.001 0.000 1.132 101 E HN 0.603 nan 8.360 nan 0.000 0.450 102 E N -1.358 118.809 120.200 -0.055 0.000 2.447 102 E HA 0.259 4.608 4.350 -0.001 0.000 0.279 102 E C -0.667 175.906 176.600 -0.044 0.000 1.053 102 E CA -0.760 55.618 56.400 -0.036 0.000 0.840 102 E CB 0.593 30.282 29.700 -0.018 0.000 1.409 102 E HN -0.220 nan 8.360 nan 0.000 0.461 103 D N -0.181 120.197 120.400 -0.035 0.000 2.882 103 D HA -0.163 4.477 4.640 -0.001 0.000 0.229 103 D C -0.329 175.937 176.300 -0.057 0.000 1.167 103 D CA 0.934 54.908 54.000 -0.043 0.000 0.759 103 D CB -1.144 39.633 40.800 -0.039 0.000 1.088 103 D HN 0.515 nan 8.370 nan 0.000 0.425 104 N N -0.040 118.627 118.700 -0.054 0.000 2.313 104 N HA 0.097 4.836 4.740 -0.001 0.000 0.207 104 N C 1.876 177.360 175.510 -0.044 0.000 1.141 104 N CA -0.165 52.852 53.050 -0.055 0.000 0.830 104 N CB 0.069 38.524 38.487 -0.053 0.000 1.008 104 N HN 0.439 nan 8.380 nan 0.000 0.481 105 L N -0.210 120.984 121.223 -0.048 0.000 2.079 105 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 105 L C 2.297 179.131 176.870 -0.059 0.000 1.081 105 L CA 1.450 56.261 54.840 -0.047 0.000 0.752 105 L CB -0.483 41.545 42.059 -0.051 0.000 0.896 105 L HN 0.222 nan 8.230 nan 0.000 0.433 106 G N -0.914 107.840 108.800 -0.077 0.000 2.408 106 G HA2 -0.119 3.841 3.960 -0.001 0.000 0.213 106 G HA3 -0.119 3.841 3.960 -0.001 0.000 0.213 106 G C 1.572 176.414 174.900 -0.097 0.000 1.177 106 G CA 0.475 45.519 45.100 -0.093 0.000 0.802 106 G HN 0.140 nan 8.290 nan 0.000 0.533 107 V N 1.813 121.669 119.914 -0.098 0.000 2.453 107 V HA -0.205 3.915 4.120 -0.001 0.000 0.252 107 V C 3.290 179.317 176.094 -0.112 0.000 1.068 107 V CA 2.041 64.259 62.300 -0.137 0.000 1.070 107 V CB -0.766 30.999 31.823 -0.097 0.000 0.664 107 V HN 0.463 nan 8.190 nan 0.000 0.461 108 A N -0.462 122.343 122.820 -0.026 0.000 1.930 108 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 108 A C 2.378 179.967 177.584 0.009 0.000 1.175 108 A CA 1.823 53.879 52.037 0.031 0.000 0.627 108 A CB -0.527 18.487 19.000 0.023 0.000 0.815 108 A HN 0.349 nan 8.150 nan 0.000 0.443 109 V N 0.035 119.930 119.914 -0.033 0.000 2.343 109 V HA -0.326 3.794 4.120 -0.001 0.000 0.247 109 V C 2.641 178.713 176.094 -0.036 0.000 1.051 109 V CA 2.257 64.536 62.300 -0.034 0.000 1.036 109 V CB -0.944 30.843 31.823 -0.062 0.000 0.654 109 V HN 0.642 nan 8.190 nan 0.000 0.451 110 Q N -0.877 118.871 119.800 -0.087 0.000 2.002 110 Q HA -0.231 4.108 4.340 -0.001 0.000 0.204 110 Q C 2.348 178.301 176.000 -0.079 0.000 0.988 110 Q CA 1.901 57.635 55.803 -0.116 0.000 0.843 110 Q CB -0.330 28.280 28.738 -0.214 0.000 0.908 110 Q HN 0.677 nan 8.270 nan 0.000 0.420 111 H N -0.127 118.950 119.070 0.012 0.000 2.422 111 H HA -0.057 4.498 4.556 -0.001 0.000 0.298 111 H C 1.997 177.338 175.328 0.022 0.000 1.098 111 H CA 1.371 57.430 56.048 0.018 0.000 1.315 111 H CB -0.251 29.521 29.762 0.016 0.000 1.382 111 H HN 0.349 nan 8.280 nan 0.000 0.523 112 A N 0.441 123.331 122.820 0.116 0.000 1.873 112 A HA -0.087 4.232 4.320 -0.001 0.000 0.215 112 A C 2.826 180.455 177.584 0.076 0.000 1.186 112 A CA 1.599 53.685 52.037 0.082 0.000 0.616 112 A CB -0.756 18.277 19.000 0.054 0.000 0.823 112 A HN 0.224 nan 8.150 nan 0.000 0.442 113 V N 0.079 120.034 119.914 0.068 0.000 2.548 113 V HA -0.168 3.952 4.120 -0.001 0.000 0.249 113 V C 2.487 178.634 176.094 0.089 0.000 1.055 113 V CA 1.499 63.849 62.300 0.083 0.000 1.065 113 V CB -0.651 31.227 31.823 0.091 0.000 0.681 113 V HN 0.533 nan 8.190 nan 0.000 0.462 114 L N 0.330 121.603 121.223 0.084 0.000 2.131 114 L HA -0.209 4.130 4.340 -0.001 0.000 0.210 114 L C 2.563 179.482 176.870 0.081 0.000 1.092 114 L CA 1.987 56.877 54.840 0.083 0.000 0.759 114 L CB -0.536 41.582 42.059 0.097 0.000 0.903 114 L HN 0.404 nan 8.230 nan 0.000 0.435 115 K N 0.980 121.432 120.400 0.087 0.000 2.097 115 K HA -0.201 4.118 4.320 -0.001 0.000 0.205 115 K C 2.101 178.738 176.600 0.062 0.000 1.050 115 K CA 1.369 57.699 56.287 0.071 0.000 0.938 115 K CB -0.143 32.398 32.500 0.068 0.000 0.718 115 K HN 0.276 nan 8.250 nan 0.000 0.442 116 I N 0.658 121.268 120.570 0.068 0.000 2.439 116 I HA -0.141 4.029 4.170 -0.001 0.000 0.251 116 I C 1.803 177.959 176.117 0.065 0.000 1.139 116 I CA 0.916 62.255 61.300 0.064 0.000 1.438 116 I CB 0.109 38.152 38.000 0.072 0.000 1.085 116 I HN 0.220 nan 8.210 nan 0.000 0.427 117 I N 0.774 121.389 120.570 0.075 0.000 2.439 117 I HA -0.234 3.935 4.170 -0.001 0.000 0.251 117 I C 1.777 177.917 176.117 0.037 0.000 1.139 117 I CA 0.970 62.311 61.300 0.068 0.000 1.438 117 I CB -0.595 37.447 38.000 0.071 0.000 1.085 117 I HN 0.230 nan 8.210 nan 0.000 0.427 118 D N 0.850 121.274 120.400 0.039 0.000 2.117 118 D HA -0.191 4.448 4.640 -0.001 0.000 0.197 118 D C 2.133 178.457 176.300 0.040 0.000 0.987 118 D CA 1.022 55.044 54.000 0.037 0.000 0.829 118 D CB -0.180 40.646 40.800 0.043 0.000 0.961 118 D HN 0.246 nan 8.370 nan 0.000 0.460 119 E N 0.051 120.275 120.200 0.040 0.000 2.051 119 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 119 E C 2.114 178.729 176.600 0.026 0.000 0.991 119 E CA 0.347 56.770 56.400 0.038 0.000 0.799 119 E CB -0.207 29.515 29.700 0.038 0.000 0.748 119 E HN 0.162 nan 8.360 nan 0.000 0.449 120 L N 1.797 123.027 121.223 0.012 0.000 1.970 120 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 120 L C 1.986 178.862 176.870 0.010 0.000 1.071 120 L CA 1.988 56.818 54.840 -0.018 0.000 0.751 120 L CB -0.527 41.520 42.059 -0.019 0.000 0.889 120 L HN 0.069 nan 8.230 nan 0.000 0.432 121 E N -0.603 119.618 120.200 0.034 0.000 2.028 121 E HA -0.182 4.167 4.350 -0.001 0.000 0.190 121 E C 2.294 178.979 176.600 0.141 0.000 0.984 121 E CA 1.649 58.109 56.400 0.100 0.000 0.800 121 E CB -0.199 29.511 29.700 0.016 0.000 0.758 121 E HN 0.538 nan 8.360 nan 0.000 0.448 122 I N 0.795 121.426 120.570 0.103 0.000 2.286 122 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 122 I C 2.345 178.502 176.117 0.068 0.000 1.104 122 I CA 1.168 62.525 61.300 0.096 0.000 1.397 122 I CB 0.022 38.070 38.000 0.080 0.000 1.072 122 I HN 0.001 nan 8.210 nan 0.000 0.417 123 K N -0.575 119.860 120.400 0.058 0.000 2.240 123 K HA 0.081 4.400 4.320 -0.001 0.000 0.202 123 K C 2.116 178.755 176.600 0.065 0.000 1.053 123 K CA 1.016 57.338 56.287 0.059 0.000 0.973 123 K CB -0.096 32.442 32.500 0.064 0.000 0.924 123 K HN 0.143 nan 8.250 nan 0.000 0.477 124 T N 2.433 117.015 114.554 0.046 0.000 2.701 124 T HA -0.009 4.340 4.350 -0.001 0.000 0.263 124 T C 1.829 176.546 174.700 0.028 0.000 1.040 124 T CA 1.014 63.130 62.100 0.027 0.000 1.147 124 T CB -0.073 68.733 68.868 -0.103 0.000 0.865 124 T HN 0.051 nan 8.240 nan 0.000 0.426 125 L N 0.581 121.809 121.223 0.007 0.000 2.554 125 L HA 0.246 4.586 4.340 -0.001 0.000 0.226 125 L C 1.586 178.425 176.870 -0.051 0.000 1.137 125 L CA 0.039 54.869 54.840 -0.018 0.000 0.863 125 L CB -0.699 41.362 42.059 0.004 0.000 0.985 125 L HN 0.435 nan 8.230 nan 0.000 0.451 126 G N 1.093 109.885 108.800 -0.013 0.000 2.386 126 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.295 126 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.295 126 G C 0.877 175.697 174.900 -0.133 0.000 0.979 126 G CA 0.671 45.751 45.100 -0.033 0.000 1.193 126 G HN 0.540 nan 8.290 nan 0.000 0.508 127 S N -0.896 114.755 115.700 -0.082 0.000 2.548 127 S HA 0.461 4.930 4.470 -0.001 0.000 0.215 127 S C 1.434 176.062 174.600 0.048 0.000 0.976 127 S CA 0.683 58.782 58.200 -0.168 0.000 0.908 127 S CB 0.739 63.871 63.200 -0.112 0.000 0.781 127 S HN 1.467 nan 8.310 nan 0.000 0.519 128 G N 0.672 109.533 108.800 0.103 0.000 2.537 128 G HA2 0.388 4.348 3.960 -0.001 0.000 0.273 128 G HA3 0.388 4.348 3.960 -0.001 0.000 0.273 128 G C 0.286 175.305 174.900 0.198 0.000 1.189 128 G CA -0.504 44.684 45.100 0.146 0.000 0.881 128 G HN 0.312 nan 8.290 nan 0.000 0.535 129 E N -0.275 120.008 120.200 0.138 0.000 2.017 129 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 129 E C 0.777 177.432 176.600 0.091 0.000 0.997 129 E CA 1.083 57.542 56.400 0.098 0.000 0.804 129 E CB 0.095 29.822 29.700 0.045 0.000 0.757 129 E HN 0.371 nan 8.360 nan 0.000 0.448 130 K N 0.674 121.117 120.400 0.072 0.000 2.376 130 K HA 0.170 4.490 4.320 -0.001 0.000 0.257 130 K C -1.049 175.587 176.600 0.061 0.000 0.939 130 K CA -0.471 55.852 56.287 0.060 0.000 0.809 130 K CB 1.636 34.161 32.500 0.043 0.000 1.121 130 K HN 0.003 nan 8.250 nan 0.000 0.425 131 S N 2.026 117.762 115.700 0.059 0.000 2.617 131 S HA 0.511 4.980 4.470 -0.001 0.000 0.269 131 S C 0.719 175.343 174.600 0.041 0.000 1.292 131 S CA -0.716 57.515 58.200 0.052 0.000 1.010 131 S CB 1.404 64.634 63.200 0.049 0.000 0.944 131 S HN 0.713 nan 8.310 nan 0.000 0.536 132 G N 0.499 109.321 108.800 0.037 0.000 2.525 132 G HA2 0.297 4.257 3.960 -0.001 0.000 0.276 132 G HA3 0.297 4.257 3.960 -0.001 0.000 0.276 132 G C 0.927 175.843 174.900 0.025 0.000 1.388 132 G CA -0.144 44.974 45.100 0.030 0.000 1.050 132 G HN 1.250 nan 8.290 nan 0.000 0.520 133 S N -1.581 114.132 115.700 0.021 0.000 2.660 133 S HA 0.109 4.578 4.470 -0.001 0.000 0.223 133 S C 1.935 176.545 174.600 0.016 0.000 0.963 133 S CA 0.731 58.941 58.200 0.017 0.000 0.932 133 S CB 0.079 63.287 63.200 0.014 0.000 0.775 133 S HN 0.850 nan 8.310 nan 0.000 0.531 134 G N 0.756 109.567 108.800 0.019 0.000 2.848 134 G HA2 0.440 4.399 3.960 -0.001 0.000 0.208 134 G HA3 0.440 4.399 3.960 -0.001 0.000 0.208 134 G C 0.958 175.869 174.900 0.017 0.000 1.152 134 G CA 0.026 45.137 45.100 0.019 0.000 0.789 134 G HN 1.172 nan 8.290 nan 0.000 0.531 135 G N -0.902 107.908 108.800 0.018 0.000 2.750 135 G HA2 0.310 4.269 3.960 -0.001 0.000 0.228 135 G HA3 0.310 4.269 3.960 -0.001 0.000 0.228 135 G C 0.011 174.923 174.900 0.022 0.000 1.367 135 G CA -0.201 44.909 45.100 0.016 0.000 0.871 135 G HN 1.412 nan 8.290 nan 0.000 0.560 136 A N 0.267 123.098 122.820 0.019 0.000 2.328 136 A HA 0.782 5.101 4.320 -0.001 0.000 0.318 136 A C -0.727 176.862 177.584 0.010 0.000 1.347 136 A CA -0.384 51.666 52.037 0.023 0.000 0.842 136 A CB 1.278 20.295 19.000 0.028 0.000 1.148 136 A HN 0.572 nan 8.150 nan 0.000 0.499 137 P HA 0.008 nan 4.420 nan 0.000 0.227 137 P C 0.798 178.079 177.300 -0.032 0.000 1.161 137 P CA 0.772 63.862 63.100 -0.015 0.000 0.788 137 P CB 0.122 31.820 31.700 -0.002 0.000 0.822 138 T N 1.057 115.628 114.554 0.028 0.000 2.916 138 T HA 0.118 4.468 4.350 -0.001 0.000 0.303 138 T C -1.485 173.211 174.700 -0.006 0.000 1.025 138 T CA -1.341 60.794 62.100 0.058 0.000 1.142 138 T CB 0.304 69.241 68.868 0.114 0.000 0.947 138 T HN -0.090 nan 8.240 nan 0.000 0.544 139 P HA 0.174 nan 4.420 nan 0.000 0.218 139 P C 0.159 177.403 177.300 -0.094 0.000 1.148 139 P CA 0.849 63.896 63.100 -0.088 0.000 0.822 139 P CB 0.231 31.862 31.700 -0.116 0.000 0.784 140 I N -2.183 118.361 120.570 -0.044 0.000 2.722 140 I HA 0.442 4.611 4.170 -0.001 0.000 0.292 140 I C 0.209 176.381 176.117 0.090 0.000 1.267 140 I CA -1.102 60.195 61.300 -0.005 0.000 1.036 140 I CB 2.108 40.072 38.000 -0.059 0.000 1.281 140 I HN -0.093 nan 8.210 nan 0.000 0.423 141 G N 5.046 113.899 108.800 0.089 0.000 2.516 141 G HA2 0.226 4.186 3.960 -0.001 0.000 0.276 141 G HA3 0.226 4.186 3.960 -0.001 0.000 0.276 141 G C 0.624 175.530 174.900 0.012 0.000 1.390 141 G CA -0.428 44.684 45.100 0.019 0.000 1.050 141 G HN 0.653 nan 8.290 nan 0.000 0.519 142 M N -1.033 118.401 119.600 -0.277 0.000 2.099 142 M HA 0.013 4.493 4.480 -0.001 0.000 0.262 142 M C 0.997 177.196 176.300 -0.168 0.000 1.067 142 M CA 1.279 56.364 55.300 -0.359 0.000 1.124 142 M CB -0.267 31.879 32.600 -0.756 0.000 1.353 142 M HN 0.512 nan 8.290 nan 0.000 0.410 143 Y N 0.021 120.357 120.300 0.059 0.000 3.028 143 Y HA 0.222 4.771 4.550 -0.001 0.000 0.381 143 Y C 1.516 177.487 175.900 0.120 0.000 1.139 143 Y CA -0.780 57.357 58.100 0.060 0.000 2.013 143 Y CB -0.938 37.542 38.460 0.033 0.000 2.146 143 Y HN 0.198 nan 8.280 nan 0.000 0.412 144 A N 0.380 123.346 122.820 0.243 0.000 1.903 144 A HA -0.066 4.254 4.320 -0.001 0.000 0.213 144 A C 1.950 179.681 177.584 0.246 0.000 1.185 144 A CA 0.582 52.791 52.037 0.286 0.000 0.628 144 A CB -0.350 18.830 19.000 0.300 0.000 0.830 144 A HN 0.544 nan 8.150 nan 0.000 0.446 145 L N 0.288 121.623 121.223 0.186 0.000 1.990 145 L HA -0.178 4.162 4.340 -0.001 0.000 0.213 145 L C 2.501 179.450 176.870 0.131 0.000 1.072 145 L CA 2.510 57.436 54.840 0.143 0.000 0.755 145 L CB -0.808 41.321 42.059 0.117 0.000 0.889 145 L HN 0.512 nan 8.230 nan 0.000 0.432 146 R N -0.200 120.377 120.500 0.128 0.000 2.081 146 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 146 R C 2.162 178.508 176.300 0.076 0.000 1.131 146 R CA 1.776 57.926 56.100 0.084 0.000 0.960 146 R CB -0.376 29.973 30.300 0.081 0.000 0.856 146 R HN 0.493 nan 8.270 nan 0.000 0.436 147 E N -1.042 119.247 120.200 0.147 0.000 2.085 147 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 147 E C 1.646 178.259 176.600 0.022 0.000 0.994 147 E CA 1.560 58.067 56.400 0.177 0.000 0.801 147 E CB -0.294 29.627 29.700 0.368 0.000 0.743 147 E HN 0.406 nan 8.360 nan 0.000 0.453 148 Y N 1.365 121.442 120.300 -0.372 0.000 2.109 148 Y HA -0.193 4.357 4.550 0.001 0.000 0.285 148 Y C 1.976 177.638 175.900 -0.396 0.000 1.131 148 Y CA 1.446 59.018 58.100 -0.880 0.000 1.121 148 Y CB -0.458 37.472 38.460 -0.883 0.000 0.987 148 Y HN -0.071 nan 8.280 nan 0.000 0.495 149 L N -0.695 120.337 121.223 -0.319 0.000 2.043 149 L HA -0.280 4.059 4.340 -0.001 0.000 0.212 149 L C 2.798 179.516 176.870 -0.253 0.000 1.075 149 L CA 1.858 56.504 54.840 -0.322 0.000 0.752 149 L CB -1.007 40.985 42.059 -0.112 0.000 0.891 149 L HN 0.276 nan 8.230 nan 0.000 0.432 150 S N -0.525 115.085 115.700 -0.151 0.000 2.368 150 S HA -0.134 4.336 4.470 -0.001 0.000 0.224 150 S C 2.090 176.634 174.600 -0.093 0.000 1.029 150 S CA 1.171 59.317 58.200 -0.090 0.000 0.988 150 S CB -0.049 63.135 63.200 -0.027 0.000 0.838 150 S HN 0.446 nan 8.310 nan 0.000 0.462 151 A N 1.260 124.015 122.820 -0.108 0.000 1.930 151 A HA 0.015 4.335 4.320 -0.001 0.000 0.217 151 A C 2.204 179.719 177.584 -0.115 0.000 1.175 151 A CA 1.351 53.356 52.037 -0.052 0.000 0.627 151 A CB -0.562 18.476 19.000 0.063 0.000 0.815 151 A HN 0.566 nan 8.150 nan 0.000 0.443 152 R N 0.181 120.519 120.500 -0.271 0.000 2.073 152 R HA -0.099 4.240 4.340 -0.001 0.000 0.229 152 R C 2.456 178.655 176.300 -0.168 0.000 1.120 152 R CA 1.655 57.593 56.100 -0.271 0.000 0.967 152 R CB -0.224 29.763 30.300 -0.522 0.000 0.862 152 R HN 0.649 nan 8.270 nan 0.000 0.436 153 S N -0.838 114.762 115.700 -0.166 0.000 2.474 153 S HA -0.067 4.403 4.470 -0.001 0.000 0.235 153 S C 1.580 176.140 174.600 -0.066 0.000 0.997 153 S CA 1.369 59.505 58.200 -0.106 0.000 0.949 153 S CB -0.077 63.066 63.200 -0.096 0.000 0.766 153 S HN 0.304 nan 8.310 nan 0.000 0.517 154 T N 1.781 116.300 114.554 -0.058 0.000 2.851 154 T HA 0.083 4.433 4.350 -0.001 0.000 0.262 154 T C 1.857 176.542 174.700 -0.025 0.000 1.043 154 T CA 0.988 63.068 62.100 -0.032 0.000 1.140 154 T CB -0.525 68.331 68.868 -0.020 0.000 0.872 154 T HN 0.275 nan 8.240 nan 0.000 0.446 155 V N 1.745 121.642 119.914 -0.029 0.000 2.427 155 V HA -0.152 3.968 4.120 -0.001 0.000 0.248 155 V C 2.526 178.612 176.094 -0.013 0.000 1.051 155 V CA 1.615 63.907 62.300 -0.014 0.000 1.048 155 V CB -0.580 31.239 31.823 -0.006 0.000 0.666 155 V HN 0.530 nan 8.190 nan 0.000 0.456 156 E N -0.235 119.948 120.200 -0.028 0.000 2.051 156 E HA -0.250 4.100 4.350 -0.001 0.000 0.192 156 E C 1.989 178.578 176.600 -0.018 0.000 0.991 156 E CA 1.538 57.924 56.400 -0.023 0.000 0.799 156 E CB -0.207 29.469 29.700 -0.039 0.000 0.748 156 E HN 0.549 nan 8.360 nan 0.000 0.449 157 D N 0.673 121.060 120.400 -0.021 0.000 2.116 157 D HA -0.157 4.483 4.640 -0.001 0.000 0.193 157 D C 1.736 178.030 176.300 -0.010 0.000 0.998 157 D CA 1.214 55.205 54.000 -0.016 0.000 0.836 157 D CB -0.049 40.741 40.800 -0.017 0.000 0.951 157 D HN 0.075 nan 8.370 nan 0.000 0.449 158 K N -0.106 120.290 120.400 -0.007 0.000 2.097 158 K HA -0.036 4.284 4.320 -0.001 0.000 0.206 158 K C 2.176 178.776 176.600 -0.000 0.000 1.049 158 K CA 0.533 56.818 56.287 -0.003 0.000 0.933 158 K CB -0.074 32.426 32.500 -0.001 0.000 0.717 158 K HN 0.199 nan 8.250 nan 0.000 0.442 159 L N 0.644 121.868 121.223 0.001 0.000 2.395 159 L HA -0.059 4.280 4.340 -0.001 0.000 0.218 159 L C 1.702 178.572 176.870 0.001 0.000 1.130 159 L CA 0.543 55.386 54.840 0.005 0.000 0.826 159 L CB -0.082 41.985 42.059 0.013 0.000 0.941 159 L HN 0.139 nan 8.230 nan 0.000 0.451 160 L N -1.861 119.360 121.223 -0.004 0.000 3.194 160 L HA 0.617 4.956 4.340 -0.001 0.000 0.183 160 L C 0.815 177.682 176.870 -0.006 0.000 1.359 160 L CA 0.202 55.038 54.840 -0.006 0.000 1.759 160 L CB -0.543 41.510 42.059 -0.009 0.000 1.854 160 L HN 0.110 nan 8.230 nan 0.000 0.906 173 G N 0.684 109.484 108.800 -0.001 0.000 2.522 173 G HA2 0.498 4.457 3.960 -0.001 0.000 0.223 173 G HA3 0.498 4.457 3.960 -0.001 0.000 0.223 173 G C 0.431 175.332 174.900 0.002 0.000 1.565 173 G CA 0.650 45.750 45.100 0.000 0.000 1.053 173 G HN 1.457 nan 8.290 nan 0.000 0.547 174 S N -1.674 114.028 115.700 0.004 0.000 2.513 174 S HA 0.399 4.868 4.470 -0.001 0.000 0.299 174 S C 0.184 174.788 174.600 0.007 0.000 1.087 174 S CA -0.593 57.610 58.200 0.005 0.000 1.012 174 S CB 1.821 65.024 63.200 0.005 0.000 1.044 174 S HN 0.377 nan 8.310 nan 0.000 0.485 175 Q N 1.964 121.768 119.800 0.006 0.000 2.246 175 Q HA 0.163 4.503 4.340 -0.001 0.000 0.202 175 Q C 0.212 176.216 176.000 0.008 0.000 0.883 175 Q CA 0.002 55.809 55.803 0.007 0.000 0.952 175 Q CB 0.546 29.287 28.738 0.005 0.000 1.078 175 Q HN 0.584 nan 8.270 nan 0.000 0.493 176 S N 2.931 118.636 115.700 0.008 0.000 2.488 176 S HA 0.134 4.603 4.470 -0.001 0.000 0.278 176 S C -1.244 173.363 174.600 0.011 0.000 1.259 176 S CA -1.256 56.949 58.200 0.008 0.000 1.061 176 S CB 0.836 64.040 63.200 0.008 0.000 0.910 176 S HN 0.062 nan 8.310 nan 0.000 0.491 177 P HA -0.043 nan 4.420 nan 0.000 0.217 177 P C 1.286 178.592 177.300 0.011 0.000 1.151 177 P CA 0.947 64.054 63.100 0.012 0.000 0.828 177 P CB -0.019 31.687 31.700 0.009 0.000 0.788 178 S N 0.166 115.870 115.700 0.007 0.000 2.383 178 S HA -0.088 4.381 4.470 -0.001 0.000 0.227 178 S C 1.889 176.492 174.600 0.005 0.000 1.026 178 S CA 0.689 58.891 58.200 0.003 0.000 0.981 178 S CB -1.113 62.088 63.200 0.002 0.000 0.818 178 S HN 0.065 nan 8.310 nan 0.000 0.472 179 L N 1.537 122.765 121.223 0.009 0.000 2.127 179 L HA -0.015 4.325 4.340 -0.001 0.000 0.211 179 L C 1.935 178.818 176.870 0.021 0.000 1.089 179 L CA 1.339 56.187 54.840 0.013 0.000 0.757 179 L CB -0.593 41.474 42.059 0.013 0.000 0.899 179 L HN 0.237 nan 8.230 nan 0.000 0.434 180 L N -1.031 120.208 121.223 0.027 0.000 2.056 180 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 180 L C 2.266 179.157 176.870 0.035 0.000 1.078 180 L CA 1.696 56.566 54.840 0.050 0.000 0.749 180 L CB -0.533 41.560 42.059 0.056 0.000 0.901 180 L HN 0.273 nan 8.230 nan 0.000 0.433 181 L N -0.762 120.462 121.223 0.001 0.000 2.141 181 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 181 L C 2.497 179.327 176.870 -0.067 0.000 1.094 181 L CA 1.411 56.224 54.840 -0.045 0.000 0.763 181 L CB -0.509 41.530 42.059 -0.033 0.000 0.908 181 L HN 0.428 nan 8.230 nan 0.000 0.437 182 E N 0.614 120.798 120.200 -0.026 0.000 2.051 182 E HA -0.279 4.071 4.350 -0.001 0.000 0.192 182 E C 2.226 178.818 176.600 -0.013 0.000 0.991 182 E CA 1.141 57.533 56.400 -0.013 0.000 0.799 182 E CB -0.047 29.657 29.700 0.007 0.000 0.748 182 E HN 0.272 nan 8.360 nan 0.000 0.449 183 L N 1.684 122.911 121.223 0.006 0.000 2.021 183 L HA -0.264 4.075 4.340 -0.001 0.000 0.215 183 L C 2.547 179.396 176.870 -0.035 0.000 1.074 183 L CA 2.458 57.325 54.840 0.044 0.000 0.760 183 L CB -0.616 41.523 42.059 0.135 0.000 0.889 183 L HN 0.090 nan 8.230 nan 0.000 0.433 184 R N -1.119 119.198 120.500 -0.305 0.000 2.083 184 R HA -0.240 4.099 4.340 -0.001 0.000 0.237 184 R C 2.383 178.503 176.300 -0.301 0.000 1.137 184 R CA 1.815 57.453 56.100 -0.769 0.000 0.951 184 R CB -0.440 29.254 30.300 -1.009 0.000 0.851 184 R HN 0.454 nan 8.270 nan 0.000 0.434 185 Q N 0.561 120.269 119.800 -0.153 0.000 2.167 185 Q HA -0.038 4.301 4.340 -0.001 0.000 0.202 185 Q C 1.893 177.931 176.000 0.064 0.000 0.970 185 Q CA 1.676 57.453 55.803 -0.044 0.000 0.855 185 Q CB -0.120 28.602 28.738 -0.025 0.000 0.911 185 Q HN 0.531 nan 8.270 nan 0.000 0.438 186 I N 0.440 121.076 120.570 0.110 0.000 2.226 186 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 186 I C 1.391 177.757 176.117 0.415 0.000 1.100 186 I CA 1.319 62.788 61.300 0.282 0.000 1.374 186 I CB -0.272 37.848 38.000 0.201 0.000 1.057 186 I HN 0.192 nan 8.210 nan 0.000 0.413 187 D N 1.028 121.597 120.400 0.281 0.000 2.097 187 D HA -0.112 4.527 4.640 -0.001 0.000 0.197 187 D C 2.277 178.698 176.300 0.202 0.000 0.984 187 D CA 1.527 55.706 54.000 0.299 0.000 0.826 187 D CB -0.250 40.700 40.800 0.249 0.000 0.973 187 D HN 0.329 nan 8.370 nan 0.000 0.460 188 A N 1.401 124.287 122.820 0.111 0.000 1.858 188 A HA -0.203 4.116 4.320 -0.001 0.000 0.216 188 A C 1.888 179.612 177.584 0.234 0.000 1.190 188 A CA 1.908 54.017 52.037 0.121 0.000 0.617 188 A CB -0.583 18.410 19.000 -0.012 0.000 0.827 188 A HN 0.018 nan 8.150 nan 0.000 0.443 189 D N -0.956 119.537 120.400 0.154 0.000 2.117 189 D HA -0.107 4.533 4.640 -0.001 0.000 0.197 189 D C 1.545 177.826 176.300 -0.032 0.000 0.987 189 D CA 1.060 55.088 54.000 0.046 0.000 0.829 189 D CB -0.454 40.342 40.800 -0.008 0.000 0.961 189 D HN 0.458 nan 8.370 nan 0.000 0.460 190 F N 0.095 120.068 119.950 0.040 0.000 2.333 190 F HA -0.113 4.414 4.527 -0.001 0.000 0.300 190 F C 2.293 178.034 175.800 -0.098 0.000 1.083 190 F CA 0.634 58.617 58.000 -0.027 0.000 1.395 190 F CB -0.041 38.937 39.000 -0.036 0.000 1.056 190 F HN -0.064 nan 8.300 nan 0.000 0.529 191 M N -1.176 118.482 119.600 0.097 0.000 2.193 191 M HA -0.065 4.414 4.480 -0.001 0.000 0.265 191 M C 2.283 178.534 176.300 -0.081 0.000 1.071 191 M CA 1.035 56.350 55.300 0.024 0.000 1.140 191 M CB -1.258 31.410 32.600 0.113 0.000 1.369 191 M HN 0.208 nan 8.290 nan 0.000 0.423 192 L N 1.044 122.194 121.223 -0.122 0.000 1.989 192 L HA -0.201 4.139 4.340 -0.001 0.000 0.211 192 L C 2.226 178.966 176.870 -0.217 0.000 1.071 192 L CA 2.009 56.684 54.840 -0.275 0.000 0.749 192 L CB -0.710 41.189 42.059 -0.266 0.000 0.890 192 L HN 0.207 nan 8.230 nan 0.000 0.431 193 K N -1.062 119.212 120.400 -0.210 0.000 2.127 193 K HA -0.189 4.131 4.320 -0.001 0.000 0.208 193 K C 1.907 178.357 176.600 -0.249 0.000 1.047 193 K CA 1.772 57.917 56.287 -0.237 0.000 0.927 193 K CB -0.426 31.874 32.500 -0.334 0.000 0.716 193 K HN 0.323 nan 8.250 nan 0.000 0.450 194 V N 1.658 121.417 119.914 -0.258 0.000 2.427 194 V HA -0.206 3.914 4.120 -0.001 0.000 0.248 194 V C 1.955 177.875 176.094 -0.290 0.000 1.051 194 V CA 1.645 63.721 62.300 -0.373 0.000 1.048 194 V CB -0.426 31.200 31.823 -0.327 0.000 0.666 194 V HN 0.340 nan 8.190 nan 0.000 0.456 195 E N 0.382 120.459 120.200 -0.206 0.000 2.038 195 E HA -0.208 4.141 4.350 -0.001 0.000 0.195 195 E C 2.263 178.780 176.600 -0.138 0.000 1.000 195 E CA 1.428 57.733 56.400 -0.158 0.000 0.803 195 E CB -0.274 29.329 29.700 -0.161 0.000 0.750 195 E HN 0.484 nan 8.360 nan 0.000 0.448 196 L N 0.753 121.887 121.223 -0.149 0.000 1.994 196 L HA -0.197 4.142 4.340 -0.001 0.000 0.208 196 L C 2.702 179.530 176.870 -0.070 0.000 1.071 196 L CA 1.161 55.935 54.840 -0.109 0.000 0.745 196 L CB -0.630 41.354 42.059 -0.125 0.000 0.892 196 L HN 0.154 nan 8.230 nan 0.000 0.431 197 A N 0.293 123.045 122.820 -0.114 0.000 1.933 197 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 197 A C 2.438 180.024 177.584 0.004 0.000 1.175 197 A CA 2.336 54.344 52.037 -0.048 0.000 0.628 197 A CB -0.999 17.910 19.000 -0.152 0.000 0.814 197 A HN 0.573 nan 8.150 nan 0.000 0.444 198 T N -2.824 111.686 114.554 -0.073 0.000 2.777 198 T HA -0.145 4.204 4.350 -0.001 0.000 0.266 198 T C 1.839 176.543 174.700 0.007 0.000 1.040 198 T CA 2.009 64.112 62.100 0.006 0.000 1.141 198 T CB -1.172 67.681 68.868 -0.024 0.000 0.868 198 T HN 0.355 nan 8.240 nan 0.000 0.444 199 T N 1.041 115.593 114.554 -0.003 0.000 2.684 199 T HA -0.173 4.176 4.350 -0.001 0.000 0.267 199 T C 1.829 176.559 174.700 0.050 0.000 1.036 199 T CA 1.873 63.980 62.100 0.011 0.000 1.148 199 T CB -0.678 68.192 68.868 0.003 0.000 0.863 199 T HN 0.625 nan 8.240 nan 0.000 0.436 200 H N 0.921 119.969 119.070 -0.037 0.000 2.387 200 H HA 0.046 4.602 4.556 -0.001 0.000 0.299 200 H C 1.991 177.303 175.328 -0.027 0.000 1.090 200 H CA 0.981 57.011 56.048 -0.030 0.000 1.332 200 H CB -0.622 29.123 29.762 -0.030 0.000 1.386 200 H HN 0.185 nan 8.280 nan 0.000 0.516 201 L N -0.161 121.004 121.223 -0.097 0.000 2.141 201 L HA -0.086 4.253 4.340 -0.001 0.000 0.209 201 L C 2.183 178.949 176.870 -0.174 0.000 1.094 201 L CA 1.678 56.417 54.840 -0.169 0.000 0.763 201 L CB -0.891 41.138 42.059 -0.051 0.000 0.908 201 L HN 0.192 nan 8.230 nan 0.000 0.437 202 S N -1.006 114.631 115.700 -0.104 0.000 2.355 202 S HA -0.165 4.305 4.470 -0.001 0.000 0.222 202 S C 1.770 176.318 174.600 -0.087 0.000 1.031 202 S CA 1.640 59.785 58.200 -0.092 0.000 0.993 202 S CB -0.546 62.626 63.200 -0.047 0.000 0.859 202 S HN 0.588 nan 8.310 nan 0.000 0.453 203 T N 2.923 117.437 114.554 -0.067 0.000 2.607 203 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 203 T C 1.882 176.534 174.700 -0.080 0.000 1.049 203 T CA 1.265 63.338 62.100 -0.045 0.000 1.162 203 T CB -0.340 68.529 68.868 0.002 0.000 0.863 203 T HN 0.198 nan 8.240 nan 0.000 0.424 204 M N 0.789 120.290 119.600 -0.165 0.000 2.108 204 M HA -0.076 4.404 4.480 -0.001 0.000 0.261 204 M C 2.495 178.719 176.300 -0.126 0.000 1.066 204 M CA 1.166 56.370 55.300 -0.160 0.000 1.107 204 M CB -1.210 31.236 32.600 -0.255 0.000 1.356 204 M HN 0.151 nan 8.290 nan 0.000 0.406 205 V N -0.092 119.710 119.914 -0.187 0.000 2.343 205 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 205 V C 2.436 178.510 176.094 -0.034 0.000 1.051 205 V CA 1.629 63.798 62.300 -0.218 0.000 1.036 205 V CB -0.644 30.960 31.823 -0.366 0.000 0.654 205 V HN 0.453 nan 8.190 nan 0.000 0.451 206 R N 0.024 120.510 120.500 -0.023 0.000 2.066 206 R HA -0.059 4.280 4.340 -0.001 0.000 0.232 206 R C 2.514 178.850 176.300 0.059 0.000 1.131 206 R CA 1.331 57.450 56.100 0.031 0.000 0.955 206 R CB -0.673 29.636 30.300 0.016 0.000 0.851 206 R HN 0.511 nan 8.270 nan 0.000 0.432 207 A N 0.946 123.789 122.820 0.038 0.000 1.903 207 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 207 A C 2.365 180.008 177.584 0.097 0.000 1.191 207 A CA 1.918 53.989 52.037 0.056 0.000 0.638 207 A CB -0.774 18.246 19.000 0.033 0.000 0.823 207 A HN 0.143 nan 8.150 nan 0.000 0.451 208 V N -0.122 119.863 119.914 0.119 0.000 2.427 208 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 208 V C 2.392 178.627 176.094 0.234 0.000 1.051 208 V CA 1.878 64.294 62.300 0.194 0.000 1.048 208 V CB -0.684 31.307 31.823 0.280 0.000 0.666 208 V HN 0.570 nan 8.190 nan 0.000 0.456 209 I N 0.666 121.369 120.570 0.222 0.000 2.163 209 I HA -0.280 3.890 4.170 -0.001 0.000 0.243 209 I C 2.418 178.661 176.117 0.210 0.000 1.085 209 I CA 2.196 63.622 61.300 0.210 0.000 1.347 209 I CB -0.436 37.667 38.000 0.171 0.000 1.044 209 I HN 0.414 nan 8.210 nan 0.000 0.408 210 N N 0.925 119.724 118.700 0.164 0.000 2.080 210 N HA -0.149 4.591 4.740 -0.001 0.000 0.189 210 N C 1.890 177.493 175.510 0.155 0.000 1.036 210 N CA 1.619 54.756 53.050 0.145 0.000 0.846 210 N CB -0.179 38.369 38.487 0.102 0.000 1.015 210 N HN 0.284 nan 8.380 nan 0.000 0.423 211 A N -0.449 122.461 122.820 0.151 0.000 1.903 211 A HA -0.245 4.074 4.320 -0.001 0.000 0.219 211 A C 2.248 179.942 177.584 0.184 0.000 1.191 211 A CA 1.833 53.956 52.037 0.144 0.000 0.638 211 A CB -1.384 17.700 19.000 0.141 0.000 0.823 211 A HN 0.659 nan 8.150 nan 0.000 0.451 212 Y N -0.051 120.322 120.300 0.121 0.000 2.206 212 Y HA -0.009 4.540 4.550 -0.001 0.000 0.292 212 Y C 2.037 178.067 175.900 0.217 0.000 1.123 212 Y CA 1.663 59.851 58.100 0.147 0.000 1.142 212 Y CB -0.190 38.339 38.460 0.115 0.000 1.006 212 Y HN 0.192 nan 8.280 nan 0.000 0.518 213 L N -0.210 121.237 121.223 0.372 0.000 2.131 213 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 213 L C 2.195 179.234 176.870 0.281 0.000 1.092 213 L CA 1.093 56.137 54.840 0.340 0.000 0.759 213 L CB -0.502 41.734 42.059 0.294 0.000 0.903 213 L HN 0.329 nan 8.230 nan 0.000 0.435 214 L N -0.721 120.600 121.223 0.162 0.000 2.313 214 L HA -0.087 4.253 4.340 -0.001 0.000 0.214 214 L C 1.528 178.392 176.870 -0.010 0.000 1.119 214 L CA 0.771 55.660 54.840 0.081 0.000 0.809 214 L CB -0.261 41.832 42.059 0.056 0.000 0.933 214 L HN 0.368 nan 8.230 nan 0.000 0.449 215 N N -0.847 117.834 118.700 -0.031 0.000 2.171 215 N HA -0.021 4.718 4.740 -0.001 0.000 0.212 215 N C 1.496 176.869 175.510 -0.228 0.000 1.184 215 N CA -0.013 52.960 53.050 -0.127 0.000 0.888 215 N CB 0.423 38.871 38.487 -0.065 0.000 1.038 215 N HN 0.497 nan 8.380 nan 0.000 0.517 216 W N 1.746 122.827 121.300 -0.365 0.000 2.374 216 W HA 0.014 4.673 4.660 -0.001 0.000 0.288 216 W C 1.213 177.572 176.519 -0.267 0.000 1.218 216 W CA 0.345 57.388 57.345 -0.502 0.000 1.245 216 W CB -0.634 28.413 29.460 -0.688 0.000 1.126 216 W HN -0.099 nan 8.180 nan 0.000 0.545 217 K N 1.033 120.723 120.400 -1.184 0.000 2.032 217 K HA -0.151 4.169 4.320 -0.001 0.000 0.209 217 K C 2.270 178.573 176.600 -0.495 0.000 1.048 217 K CA 1.999 57.604 56.287 -1.136 0.000 0.927 217 K CB -0.176 31.648 32.500 -1.127 0.000 0.712 217 K HN 0.005 nan 8.250 nan 0.000 0.441 218 K N 0.427 120.606 120.400 -0.369 0.000 2.296 218 K HA 0.020 4.339 4.320 -0.001 0.000 0.200 218 K C 1.904 178.410 176.600 -0.156 0.000 1.048 218 K CA 0.440 56.592 56.287 -0.226 0.000 0.966 218 K CB 0.132 32.519 32.500 -0.188 0.000 0.754 218 K HN 0.133 nan 8.250 nan 0.000 0.466 219 L N 0.805 121.944 121.223 -0.139 0.000 2.131 219 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 219 L C 2.032 178.886 176.870 -0.027 0.000 1.092 219 L CA 0.760 55.560 54.840 -0.066 0.000 0.759 219 L CB -0.312 41.724 42.059 -0.038 0.000 0.903 219 L HN 0.148 nan 8.230 nan 0.000 0.435 220 I N -1.420 119.141 120.570 -0.015 0.000 2.429 220 I HA -0.036 4.133 4.170 -0.001 0.000 0.247 220 I C 0.906 177.013 176.117 -0.016 0.000 1.099 220 I CA 0.896 62.212 61.300 0.026 0.000 1.422 220 I CB -0.564 37.496 38.000 0.101 0.000 1.112 220 I HN 0.218 nan 8.210 nan 0.000 0.430 221 Q N 1.967 121.725 119.800 -0.070 0.000 2.571 221 Q HA 0.279 4.618 4.340 -0.001 0.000 0.243 221 Q C -1.899 174.027 176.000 -0.124 0.000 1.055 221 Q CA -1.703 54.048 55.803 -0.087 0.000 0.815 221 Q CB 1.317 29.994 28.738 -0.102 0.000 1.151 221 Q HN 0.228 nan 8.270 nan 0.000 0.519 222 P HA 0.063 nan 4.420 nan 0.000 0.249 222 P C -0.241 176.979 177.300 -0.134 0.000 1.229 222 P CA 0.344 63.373 63.100 -0.119 0.000 0.788 222 P CB 0.735 32.375 31.700 -0.101 0.000 1.072 223 R N -1.308 119.088 120.500 -0.173 0.000 2.604 223 R HA 0.518 4.858 4.340 -0.001 0.000 0.281 223 R C -0.805 175.270 176.300 -0.375 0.000 1.020 223 R CA -0.412 55.542 56.100 -0.244 0.000 0.899 223 R CB 1.872 32.025 30.300 -0.245 0.000 1.205 223 R HN -0.229 nan 8.270 nan 0.000 0.450 224 T N 2.275 116.632 114.554 -0.327 0.000 2.794 224 T HA 0.276 4.626 4.350 -0.001 0.000 0.280 224 T C -0.420 174.088 174.700 -0.321 0.000 0.987 224 T CA -0.667 61.234 62.100 -0.331 0.000 0.993 224 T CB 0.672 69.442 68.868 -0.163 0.000 0.939 224 T HN 0.393 nan 8.240 nan 0.000 0.449 225 H N 4.238 123.296 119.070 -0.019 0.000 2.820 225 H HA 0.223 4.779 4.556 -0.001 0.000 0.248 225 H C 0.229 175.557 175.328 -0.001 0.000 1.714 225 H CA -0.439 55.602 56.048 -0.013 0.000 1.334 225 H CB -0.443 29.309 29.762 -0.016 0.000 1.693 225 H HN 0.446 nan 8.280 nan 0.000 0.548 226 L N 0.203 121.465 121.223 0.066 0.000 2.325 226 L HA 0.282 4.622 4.340 -0.001 0.000 0.284 226 L C 0.138 177.071 176.870 0.105 0.000 1.089 226 L CA -0.668 54.212 54.840 0.066 0.000 0.836 226 L CB 0.613 42.694 42.059 0.037 0.000 1.184 226 L HN 0.147 nan 8.230 nan 0.000 0.444 227 D N 1.753 122.218 120.400 0.107 0.000 2.463 227 D HA 0.068 4.708 4.640 -0.001 0.000 0.224 227 D C 1.003 177.410 176.300 0.179 0.000 1.174 227 D CA -0.337 53.752 54.000 0.149 0.000 0.829 227 D CB 0.488 41.338 40.800 0.084 0.000 0.993 227 D HN 0.368 nan 8.370 nan 0.000 0.497 228 V N -0.037 119.949 119.914 0.121 0.000 3.461 228 V HA -0.001 4.118 4.120 -0.001 0.000 0.267 228 V C 1.924 178.028 176.094 0.018 0.000 1.186 228 V CA 0.718 63.055 62.300 0.061 0.000 1.154 228 V CB -0.583 31.257 31.823 0.028 0.000 0.802 228 V HN 0.359 nan 8.190 nan 0.000 0.474 229 L N -1.629 119.586 121.223 -0.014 0.000 2.477 229 L HA 0.225 4.564 4.340 -0.001 0.000 0.220 229 L C 0.420 177.060 176.870 -0.382 0.000 1.106 229 L CA 0.452 55.138 54.840 -0.258 0.000 0.851 229 L CB -0.091 41.684 42.059 -0.474 0.000 0.994 229 L HN 0.307 nan 8.230 nan 0.000 0.462 230 Y N -0.647 119.654 120.300 0.001 0.000 2.487 230 Y HA 0.685 5.235 4.550 -0.001 0.000 0.337 230 Y C 0.288 176.188 175.900 0.000 0.000 1.076 230 Y CA -0.837 57.264 58.100 0.001 0.000 1.115 230 Y CB 1.591 40.052 38.460 0.002 0.000 1.235 230 Y HN -0.144 nan 8.280 nan 0.000 0.468 231 R N 0.000 120.591 120.500 0.152 0.000 2.786 231 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 231 R CA 0.000 56.152 56.100 0.086 0.000 0.921 231 R CB 0.000 30.328 30.300 0.046 0.000 0.687 231 R HN 0.000 nan 8.270 nan 0.000 0.535