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 1p5c_1_C DATA FIRST_RESID 13 DATA SEQUENCE LRLKIYKDTE GYYTIGIGHL LTKSPSLNAA KSELDKAIGR NTNGVITKDE DATA SEQUENCE AEKLFNQDVD AAVRGILRNA KLKPVYDSLD AVRRAALINM VFQMGETGVA DATA SEQUENCE GFTNSLRMLQ QKRWDEAAVN LAKSRWYNQT PNRAKRVITT FRTGTWDAYK DATA SEQUENCE NSGGAMNIFE MLRIDE 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.836 176.870 -0.057 0.000 1.165 13 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 13 L CB 0.000 42.017 42.059 -0.071 0.000 0.961 14 R N 5.440 125.906 120.500 -0.056 0.000 2.267 14 R HA 0.431 4.771 4.340 -0.000 0.000 0.319 14 R C 0.298 176.633 176.300 0.058 0.000 1.067 14 R CA -0.360 55.722 56.100 -0.030 0.000 0.936 14 R CB 0.821 31.047 30.300 -0.124 0.000 1.006 14 R HN 0.657 nan 8.270 nan 0.000 0.452 15 L N 2.044 123.293 121.223 0.044 0.000 2.653 15 L HA 0.232 4.572 4.340 -0.000 0.000 0.231 15 L C 0.585 177.499 176.870 0.073 0.000 1.153 15 L CA 0.288 55.161 54.840 0.054 0.000 0.933 15 L CB -0.164 41.911 42.059 0.027 0.000 1.175 15 L HN 0.400 nan 8.230 nan 0.000 0.473 16 K N 0.958 121.420 120.400 0.104 0.000 2.422 16 K HA 0.491 4.811 4.320 -0.000 0.000 0.251 16 K C -0.349 176.377 176.600 0.210 0.000 0.933 16 K CA -0.781 55.576 56.287 0.117 0.000 0.798 16 K CB 2.334 34.886 32.500 0.087 0.000 1.238 16 K HN -0.109 nan 8.250 nan 0.000 0.428 17 I N 4.693 125.371 120.570 0.180 0.000 2.815 17 I HA -0.031 4.139 4.170 -0.000 0.000 0.291 17 I C -0.069 176.251 176.117 0.339 0.000 1.209 17 I CA 0.404 61.836 61.300 0.219 0.000 1.431 17 I CB -0.126 37.942 38.000 0.113 0.000 1.351 17 I HN 0.605 nan 8.210 nan 0.000 0.585 18 Y N 3.791 124.203 120.300 0.188 0.000 2.829 18 Y HA 0.670 5.220 4.550 -0.000 0.000 0.322 18 Y C -1.443 174.544 175.900 0.145 0.000 1.357 18 Y CA -1.627 56.566 58.100 0.155 0.000 1.081 18 Y CB 0.972 39.486 38.460 0.091 0.000 1.339 18 Y HN 0.247 nan 8.280 nan 0.000 0.469 19 K N 1.704 122.184 120.400 0.134 0.000 2.270 19 K HA 0.302 4.622 4.320 -0.000 0.000 0.255 19 K C -1.477 175.138 176.600 0.025 0.000 0.936 19 K CA -0.787 55.444 56.287 -0.093 0.000 0.809 19 K CB 2.157 34.559 32.500 -0.164 0.000 1.131 19 K HN 0.841 nan 8.250 nan 0.000 0.427 20 D N 0.167 120.521 120.400 -0.076 0.000 2.411 20 D HA -0.049 4.591 4.640 -0.000 0.000 0.251 20 D C 1.326 177.607 176.300 -0.031 0.000 1.201 20 D CA -0.343 53.672 54.000 0.026 0.000 0.996 20 D CB 0.293 41.106 40.800 0.023 0.000 1.101 20 D HN 0.569 nan 8.370 nan 0.000 0.504 21 T N -2.175 112.376 114.554 -0.004 0.000 2.721 21 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 21 T C 1.137 175.762 174.700 -0.125 0.000 1.038 21 T CA 1.616 63.692 62.100 -0.040 0.000 1.145 21 T CB -0.611 68.251 68.868 -0.010 0.000 0.858 21 T HN 0.560 nan 8.240 nan 0.000 0.459 22 E N 0.736 120.807 120.200 -0.214 0.000 2.494 22 E HA 0.335 4.685 4.350 -0.000 0.000 0.193 22 E C 1.493 177.710 176.600 -0.638 0.000 1.074 22 E CA 0.115 56.259 56.400 -0.427 0.000 0.867 22 E CB -0.286 29.085 29.700 -0.549 0.000 0.924 22 E HN 0.744 nan 8.360 nan 0.000 0.502 23 G N 0.996 109.550 108.800 -0.409 0.000 2.159 23 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.256 23 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.256 23 G C -0.305 174.384 174.900 -0.352 0.000 0.977 23 G CA -0.065 44.820 45.100 -0.358 0.000 0.652 23 G HN 0.189 nan 8.290 nan 0.000 0.531 24 Y N 0.003 120.191 120.300 -0.187 0.000 2.316 24 Y HA 0.564 5.114 4.550 -0.000 0.000 0.331 24 Y C 0.879 176.630 175.900 -0.247 0.000 1.083 24 Y CA -1.940 56.043 58.100 -0.195 0.000 1.206 24 Y CB 0.223 38.620 38.460 -0.104 0.000 1.195 24 Y HN 0.176 nan 8.280 nan 0.000 0.497 25 Y N 1.917 122.259 120.300 0.070 0.000 2.632 25 Y HA 0.190 4.740 4.550 -0.000 0.000 0.329 25 Y C 0.738 176.556 175.900 -0.136 0.000 1.174 25 Y CA 0.411 58.482 58.100 -0.049 0.000 1.469 25 Y CB 0.131 38.584 38.460 -0.013 0.000 1.242 25 Y HN 0.527 nan 8.280 nan 0.000 0.540 26 T N 4.515 118.966 114.554 -0.172 0.000 2.841 26 T HA 0.719 5.069 4.350 -0.000 0.000 0.296 26 T C -1.187 173.328 174.700 -0.309 0.000 1.166 26 T CA -0.749 61.155 62.100 -0.327 0.000 1.007 26 T CB 2.120 70.633 68.868 -0.593 0.000 1.253 26 T HN 0.506 nan 8.240 nan 0.000 0.511 27 I N -0.463 120.121 120.570 0.023 0.000 3.093 27 I HA 0.569 4.738 4.170 -0.000 0.000 0.308 27 I C 0.516 176.848 176.117 0.359 0.000 1.303 27 I CA 0.181 61.650 61.300 0.281 0.000 0.975 27 I CB 1.666 39.788 38.000 0.203 0.000 1.286 27 I HN 0.952 nan 8.210 nan 0.000 0.459 28 G N 4.393 113.378 108.800 0.307 0.000 2.564 28 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.273 28 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.273 28 G C -0.113 174.915 174.900 0.213 0.000 1.242 28 G CA 0.153 45.376 45.100 0.205 0.000 0.951 28 G HN 0.732 nan 8.290 nan 0.000 0.564 29 I N 2.793 123.441 120.570 0.130 0.000 2.243 29 I HA 0.389 4.559 4.170 -0.000 0.000 0.297 29 I C 1.591 177.927 176.117 0.364 0.000 1.161 29 I CA 0.999 62.337 61.300 0.064 0.000 1.298 29 I CB -0.274 37.450 38.000 -0.460 0.000 1.475 29 I HN 1.690 nan 8.210 nan 0.000 0.561 30 G N 3.845 112.880 108.800 0.392 0.000 2.249 30 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.273 30 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.273 30 G C 0.191 175.268 174.900 0.295 0.000 1.036 30 G CA 0.089 45.425 45.100 0.394 0.000 0.824 30 G HN 0.804 nan 8.290 nan 0.000 0.504 31 H N -0.357 118.835 119.070 0.203 0.000 2.911 31 H HA 0.507 5.063 4.556 -0.000 0.000 0.273 31 H C 0.782 176.133 175.328 0.039 0.000 1.157 31 H CA -0.778 55.338 56.048 0.113 0.000 1.402 31 H CB 0.262 30.101 29.762 0.128 0.000 1.463 31 H HN 0.412 nan 8.280 nan 0.000 0.475 32 L N 5.201 126.203 121.223 -0.370 0.000 2.490 32 L HA 0.035 4.374 4.340 -0.000 0.000 0.274 32 L C -0.216 176.472 176.870 -0.304 0.000 1.201 32 L CA 0.579 55.262 54.840 -0.262 0.000 0.869 32 L CB 0.312 42.243 42.059 -0.213 0.000 1.123 32 L HN 0.853 nan 8.230 nan 0.000 0.484 33 L N 2.755 123.919 121.223 -0.098 0.000 2.433 33 L HA 0.308 4.648 4.340 -0.000 0.000 0.200 33 L C 0.764 177.615 176.870 -0.031 0.000 1.059 33 L CA 0.620 55.452 54.840 -0.015 0.000 0.835 33 L CB 0.143 42.240 42.059 0.063 0.000 1.076 33 L HN 0.797 nan 8.230 nan 0.000 0.481 34 T N -1.724 112.816 114.554 -0.023 0.000 2.786 34 T HA 0.235 4.585 4.350 -0.000 0.000 0.316 34 T C -0.531 174.099 174.700 -0.116 0.000 1.503 34 T CA -0.573 61.494 62.100 -0.054 0.000 1.019 34 T CB 1.794 70.668 68.868 0.010 0.000 1.415 34 T HN -0.027 nan 8.240 nan 0.000 0.496 35 K N 0.806 121.069 120.400 -0.227 0.000 2.367 35 K HA 0.300 4.620 4.320 -0.000 0.000 0.194 35 K C 0.395 176.979 176.600 -0.026 0.000 1.027 35 K CA -0.114 55.932 56.287 -0.402 0.000 1.075 35 K CB 0.446 32.577 32.500 -0.614 0.000 0.845 35 K HN 0.403 nan 8.250 nan 0.000 0.529 36 S N 2.952 118.669 115.700 0.029 0.000 2.564 36 S HA 0.088 4.558 4.470 -0.000 0.000 0.278 36 S C -2.110 172.596 174.600 0.177 0.000 1.333 36 S CA -0.854 57.398 58.200 0.086 0.000 1.048 36 S CB 0.634 63.871 63.200 0.061 0.000 0.900 36 S HN 0.133 nan 8.310 nan 0.000 0.505 37 P HA 0.205 nan 4.420 nan 0.000 0.214 37 P C -0.937 176.500 177.300 0.228 0.000 1.826 37 P CA -0.043 63.169 63.100 0.187 0.000 0.977 37 P CB -0.164 31.600 31.700 0.106 0.000 1.930 38 S N 1.765 117.638 115.700 0.287 0.000 2.750 38 S HA 0.213 4.683 4.470 -0.000 0.000 0.276 38 S C 0.537 175.103 174.600 -0.057 0.000 1.165 38 S CA -0.604 57.673 58.200 0.129 0.000 1.047 38 S CB 0.901 64.136 63.200 0.058 0.000 1.056 38 S HN 0.059 nan 8.310 nan 0.000 0.481 39 L N 5.449 126.519 121.223 -0.255 0.000 2.083 39 L HA 0.070 4.410 4.340 -0.000 0.000 0.209 39 L C 1.811 178.478 176.870 -0.339 0.000 1.083 39 L CA 1.969 56.413 54.840 -0.659 0.000 0.752 39 L CB -0.513 41.288 42.059 -0.429 0.000 0.899 39 L HN 0.703 nan 8.230 nan 0.000 0.433 40 N N 0.142 118.742 118.700 -0.167 0.000 2.188 40 N HA -0.112 4.628 4.740 -0.000 0.000 0.184 40 N C 1.786 177.246 175.510 -0.082 0.000 1.018 40 N CA 1.443 54.434 53.050 -0.099 0.000 0.858 40 N CB -0.366 38.088 38.487 -0.054 0.000 0.989 40 N HN 0.518 nan 8.380 nan 0.000 0.426 41 A N 0.736 123.513 122.820 -0.072 0.000 2.014 41 A HA 0.216 4.536 4.320 -0.000 0.000 0.218 41 A C 2.325 179.878 177.584 -0.051 0.000 1.163 41 A CA 1.346 53.359 52.037 -0.040 0.000 0.652 41 A CB -0.410 18.585 19.000 -0.009 0.000 0.808 41 A HN 0.295 nan 8.150 nan 0.000 0.449 42 A N 0.290 123.042 122.820 -0.113 0.000 1.873 42 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 42 A C 2.081 179.616 177.584 -0.082 0.000 1.186 42 A CA 1.615 53.585 52.037 -0.111 0.000 0.616 42 A CB -0.398 18.419 19.000 -0.306 0.000 0.823 42 A HN 0.475 nan 8.150 nan 0.000 0.442 43 K N 0.031 120.363 120.400 -0.113 0.000 2.147 43 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 43 K C 2.284 178.863 176.600 -0.035 0.000 1.049 43 K CA 1.333 57.580 56.287 -0.065 0.000 0.936 43 K CB -0.159 32.298 32.500 -0.072 0.000 0.722 43 K HN 0.402 nan 8.250 nan 0.000 0.446 44 S N 1.075 116.753 115.700 -0.037 0.000 2.368 44 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 44 S C 1.685 176.281 174.600 -0.008 0.000 1.029 44 S CA 1.052 59.240 58.200 -0.021 0.000 0.988 44 S CB -0.040 63.147 63.200 -0.021 0.000 0.838 44 S HN 0.266 nan 8.310 nan 0.000 0.462 45 E N 0.931 121.129 120.200 -0.003 0.000 2.106 45 E HA -0.052 4.297 4.350 -0.000 0.000 0.192 45 E C 2.091 178.710 176.600 0.032 0.000 0.984 45 E CA 0.485 56.895 56.400 0.016 0.000 0.806 45 E CB -0.456 29.257 29.700 0.022 0.000 0.750 45 E HN 0.318 nan 8.360 nan 0.000 0.458 46 L N 1.980 123.220 121.223 0.029 0.000 1.994 46 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 46 L C 1.602 178.479 176.870 0.012 0.000 1.071 46 L CA 1.917 56.776 54.840 0.032 0.000 0.745 46 L CB -0.579 41.496 42.059 0.026 0.000 0.892 46 L HN -0.075 nan 8.230 nan 0.000 0.431 47 D N -0.225 120.177 120.400 0.004 0.000 2.116 47 D HA -0.270 4.370 4.640 -0.000 0.000 0.193 47 D C 2.121 178.422 176.300 0.001 0.000 0.998 47 D CA 1.639 55.639 54.000 -0.001 0.000 0.836 47 D CB -0.219 40.578 40.800 -0.005 0.000 0.951 47 D HN 0.409 nan 8.370 nan 0.000 0.449 48 K N 0.570 120.972 120.400 0.004 0.000 2.147 48 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 48 K C 1.894 178.498 176.600 0.007 0.000 1.049 48 K CA 1.298 57.588 56.287 0.005 0.000 0.936 48 K CB 0.018 32.523 32.500 0.007 0.000 0.722 48 K HN 0.062 nan 8.250 nan 0.000 0.446 49 A N 1.315 124.142 122.820 0.011 0.000 1.855 49 A HA -0.050 4.269 4.320 -0.000 0.000 0.213 49 A C 1.983 179.561 177.584 -0.012 0.000 1.195 49 A CA 0.947 52.987 52.037 0.004 0.000 0.610 49 A CB -0.275 18.729 19.000 0.008 0.000 0.837 49 A HN 0.253 nan 8.150 nan 0.000 0.444 50 I N -0.859 119.703 120.570 -0.013 0.000 2.353 50 I HA 0.032 4.201 4.170 -0.000 0.000 0.248 50 I C 1.860 177.972 176.117 -0.009 0.000 1.119 50 I CA 1.490 62.782 61.300 -0.014 0.000 1.417 50 I CB -1.780 36.213 38.000 -0.011 0.000 1.078 50 I HN 0.592 nan 8.210 nan 0.000 0.421 51 G N 2.285 111.081 108.800 -0.005 0.000 2.140 51 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.211 51 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.211 51 G C 0.337 175.235 174.900 -0.004 0.000 1.013 51 G CA 0.326 45.423 45.100 -0.004 0.000 0.705 51 G HN 0.640 nan 8.290 nan 0.000 0.508 52 R N -1.804 118.693 120.500 -0.004 0.000 2.747 52 R HA 0.451 4.791 4.340 -0.000 0.000 0.272 52 R C -1.012 175.286 176.300 -0.004 0.000 1.032 52 R CA -0.907 55.191 56.100 -0.004 0.000 0.896 52 R CB 0.290 30.588 30.300 -0.004 0.000 1.253 52 R HN 0.062 nan 8.270 nan 0.000 0.461 53 N N 0.716 119.414 118.700 -0.004 0.000 2.482 53 N HA 0.036 4.776 4.740 -0.000 0.000 0.242 53 N C 0.398 175.905 175.510 -0.004 0.000 1.100 53 N CA 0.005 53.053 53.050 -0.005 0.000 0.946 53 N CB 1.356 39.840 38.487 -0.005 0.000 1.227 53 N HN 0.695 nan 8.380 nan 0.000 0.508 54 T N -0.438 114.113 114.554 -0.004 0.000 3.067 54 T HA -0.058 4.292 4.350 -0.000 0.000 0.257 54 T C 1.090 175.789 174.700 -0.002 0.000 1.105 54 T CA 0.102 62.201 62.100 -0.001 0.000 1.104 54 T CB -0.084 68.786 68.868 0.002 0.000 0.925 54 T HN 0.502 nan 8.240 nan 0.000 0.498 55 N N 1.189 119.885 118.700 -0.007 0.000 2.708 55 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 55 N C 0.927 176.432 175.510 -0.009 0.000 1.097 55 N CA 1.484 54.527 53.050 -0.010 0.000 0.710 55 N CB -1.682 36.801 38.487 -0.006 0.000 1.032 55 N HN 1.220 nan 8.380 nan 0.000 0.551 56 G N -2.815 105.981 108.800 -0.007 0.000 2.148 56 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.254 56 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.254 56 G C -0.171 174.743 174.900 0.025 0.000 0.981 56 G CA 0.373 45.474 45.100 0.002 0.000 0.670 56 G HN 0.967 nan 8.290 nan 0.000 0.528 57 V N 1.699 121.625 119.914 0.020 0.000 2.577 57 V HA 0.748 4.868 4.120 -0.000 0.000 0.303 57 V C 0.480 176.586 176.094 0.021 0.000 1.042 57 V CA -0.421 61.895 62.300 0.026 0.000 0.872 57 V CB 1.725 33.559 31.823 0.019 0.000 0.998 57 V HN 0.677 nan 8.190 nan 0.000 0.423 58 I N 1.444 122.029 120.570 0.026 0.000 3.170 58 I HA 0.916 5.086 4.170 -0.000 0.000 0.312 58 I C 0.228 176.354 176.117 0.015 0.000 1.085 58 I CA -0.671 60.639 61.300 0.018 0.000 0.999 58 I CB 2.542 40.553 38.000 0.020 0.000 1.233 58 I HN 0.617 nan 8.210 nan 0.000 0.467 59 T N -1.525 113.034 114.554 0.008 0.000 2.934 59 T HA 0.297 4.647 4.350 -0.000 0.000 0.283 59 T C 0.780 175.482 174.700 0.004 0.000 1.005 59 T CA -0.634 61.468 62.100 0.004 0.000 1.041 59 T CB 1.878 70.746 68.868 -0.001 0.000 1.042 59 T HN 0.910 nan 8.240 nan 0.000 0.505 60 K N 0.796 121.195 120.400 -0.002 0.000 2.089 60 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 60 K C 1.227 177.825 176.600 -0.003 0.000 1.048 60 K CA 2.536 58.819 56.287 -0.005 0.000 0.926 60 K CB -0.507 31.985 32.500 -0.014 0.000 0.714 60 K HN 0.750 nan 8.250 nan 0.000 0.448 61 D N 0.165 120.562 120.400 -0.006 0.000 2.117 61 D HA -0.134 4.505 4.640 -0.000 0.000 0.198 61 D C 1.639 177.939 176.300 -0.000 0.000 0.982 61 D CA 1.473 55.469 54.000 -0.007 0.000 0.828 61 D CB 0.019 40.813 40.800 -0.011 0.000 0.967 61 D HN 0.418 nan 8.370 nan 0.000 0.464 62 E N 0.604 120.804 120.200 0.001 0.000 2.150 62 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 62 E C 2.123 178.728 176.600 0.009 0.000 0.985 62 E CA 0.830 57.230 56.400 -0.001 0.000 0.814 62 E CB -0.095 29.602 29.700 -0.004 0.000 0.752 62 E HN 0.268 nan 8.360 nan 0.000 0.466 63 A N 1.633 124.466 122.820 0.020 0.000 1.877 63 A HA -0.235 4.085 4.320 -0.000 0.000 0.216 63 A C 1.969 179.603 177.584 0.084 0.000 1.186 63 A CA 1.409 53.471 52.037 0.043 0.000 0.620 63 A CB -0.378 18.642 19.000 0.033 0.000 0.822 63 A HN 0.136 nan 8.150 nan 0.000 0.443 64 E N -0.623 119.616 120.200 0.066 0.000 2.110 64 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 64 E C 2.088 178.760 176.600 0.121 0.000 0.988 64 E CA 1.371 57.835 56.400 0.106 0.000 0.804 64 E CB -0.089 29.626 29.700 0.024 0.000 0.745 64 E HN 0.645 nan 8.360 nan 0.000 0.458 65 K N 0.760 121.195 120.400 0.058 0.000 2.057 65 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 65 K C 2.078 178.710 176.600 0.053 0.000 1.050 65 K CA 0.745 57.053 56.287 0.036 0.000 0.935 65 K CB 0.032 32.535 32.500 0.006 0.000 0.715 65 K HN 0.069 nan 8.250 nan 0.000 0.439 66 L N 0.243 121.492 121.223 0.043 0.000 2.141 66 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 66 L C 2.331 179.308 176.870 0.178 0.000 1.094 66 L CA 0.737 55.570 54.840 -0.010 0.000 0.763 66 L CB -0.407 41.533 42.059 -0.199 0.000 0.908 66 L HN 0.210 nan 8.230 nan 0.000 0.437 67 F N 1.389 121.402 119.950 0.105 0.000 2.113 67 F HA -0.163 4.363 4.527 -0.000 0.000 0.297 67 F C 2.411 178.368 175.800 0.262 0.000 1.103 67 F CA 1.405 59.547 58.000 0.237 0.000 1.248 67 F CB -0.475 38.645 39.000 0.200 0.000 0.999 67 F HN 0.103 nan 8.300 nan 0.000 0.475 68 N N 0.725 119.467 118.700 0.071 0.000 2.104 68 N HA -0.218 4.522 4.740 -0.000 0.000 0.190 68 N C 1.774 177.297 175.510 0.021 0.000 1.024 68 N CA 1.844 54.881 53.050 -0.022 0.000 0.853 68 N CB -0.677 37.803 38.487 -0.013 0.000 1.008 68 N HN 0.550 nan 8.380 nan 0.000 0.424 69 Q N 0.508 120.338 119.800 0.050 0.000 2.084 69 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 69 Q C 1.123 177.159 176.000 0.060 0.000 0.978 69 Q CA 1.102 56.933 55.803 0.046 0.000 0.844 69 Q CB -0.072 28.691 28.738 0.040 0.000 0.898 69 Q HN 0.327 nan 8.270 nan 0.000 0.426 70 D N 0.210 120.675 120.400 0.109 0.000 2.117 70 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 70 D C 1.999 178.370 176.300 0.119 0.000 0.982 70 D CA 0.860 54.917 54.000 0.095 0.000 0.828 70 D CB -0.070 40.838 40.800 0.180 0.000 0.967 70 D HN 0.041 nan 8.370 nan 0.000 0.464 71 V N 1.433 121.427 119.914 0.134 0.000 2.427 71 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 71 V C 1.680 177.806 176.094 0.053 0.000 1.051 71 V CA 1.534 63.895 62.300 0.103 0.000 1.048 71 V CB -0.326 31.423 31.823 -0.125 0.000 0.666 71 V HN 0.056 nan 8.190 nan 0.000 0.456 72 D N 0.429 120.850 120.400 0.035 0.000 2.219 72 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 72 D C 2.183 178.488 176.300 0.008 0.000 0.970 72 D CA 1.433 55.446 54.000 0.021 0.000 0.851 72 D CB -0.189 40.625 40.800 0.023 0.000 0.943 72 D HN 0.447 nan 8.370 nan 0.000 0.488 73 A N 0.991 123.818 122.820 0.011 0.000 1.898 73 A HA 0.024 4.344 4.320 -0.000 0.000 0.216 73 A C 2.308 179.883 177.584 -0.015 0.000 1.181 73 A CA 1.912 53.944 52.037 -0.009 0.000 0.620 73 A CB -0.665 18.323 19.000 -0.020 0.000 0.819 73 A HN 0.219 nan 8.150 nan 0.000 0.442 74 A N 0.096 122.920 122.820 0.007 0.000 1.902 74 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 74 A C 2.345 179.919 177.584 -0.016 0.000 1.181 74 A CA 2.292 54.341 52.037 0.020 0.000 0.623 74 A CB -1.328 17.736 19.000 0.106 0.000 0.818 74 A HN 1.127 nan 8.150 nan 0.000 0.443 75 V N -1.648 118.250 119.914 -0.026 0.000 2.343 75 V HA -0.240 3.880 4.120 -0.000 0.000 0.247 75 V C 2.349 178.359 176.094 -0.141 0.000 1.051 75 V CA 2.323 64.562 62.300 -0.102 0.000 1.036 75 V CB -1.067 30.719 31.823 -0.062 0.000 0.654 75 V HN 0.546 nan 8.190 nan 0.000 0.451 76 R N 1.164 121.615 120.500 -0.080 0.000 2.120 76 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 76 R C 2.375 178.629 176.300 -0.077 0.000 1.123 76 R CA 1.583 57.638 56.100 -0.074 0.000 0.975 76 R CB -0.863 29.412 30.300 -0.042 0.000 0.866 76 R HN 0.641 nan 8.270 nan 0.000 0.446 77 G N 0.851 109.612 108.800 -0.065 0.000 2.418 77 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.217 77 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.217 77 G C 1.419 176.278 174.900 -0.069 0.000 1.158 77 G CA 0.777 45.845 45.100 -0.054 0.000 0.771 77 G HN 0.249 nan 8.290 nan 0.000 0.545 78 I N 0.450 120.956 120.570 -0.107 0.000 2.202 78 I HA -0.100 4.070 4.170 -0.000 0.000 0.242 78 I C 2.670 178.687 176.117 -0.167 0.000 1.091 78 I CA 0.646 61.864 61.300 -0.137 0.000 1.368 78 I CB -0.219 37.638 38.000 -0.239 0.000 1.058 78 I HN 0.115 nan 8.210 nan 0.000 0.410 79 L N 0.236 121.327 121.223 -0.220 0.000 2.131 79 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 79 L C 2.347 179.169 176.870 -0.081 0.000 1.092 79 L CA 1.400 56.140 54.840 -0.167 0.000 0.759 79 L CB -0.569 41.393 42.059 -0.161 0.000 0.903 79 L HN 0.223 nan 8.230 nan 0.000 0.435 80 R N -0.523 119.937 120.500 -0.067 0.000 2.317 80 R HA 0.059 4.399 4.340 -0.000 0.000 0.208 80 R C 0.674 176.956 176.300 -0.031 0.000 0.914 80 R CA -0.158 55.918 56.100 -0.040 0.000 1.060 80 R CB -0.134 30.145 30.300 -0.036 0.000 1.015 80 R HN 0.256 nan 8.270 nan 0.000 0.498 81 N N 0.974 119.654 118.700 -0.033 0.000 2.419 81 N HA 0.084 4.824 4.740 -0.000 0.000 0.264 81 N C 0.658 176.162 175.510 -0.010 0.000 1.031 81 N CA 0.100 53.137 53.050 -0.021 0.000 0.951 81 N CB 1.622 40.097 38.487 -0.020 0.000 1.101 81 N HN 0.021 nan 8.380 nan 0.000 0.488 82 A N 4.985 127.801 122.820 -0.007 0.000 1.997 82 A HA -0.200 4.120 4.320 -0.000 0.000 0.221 82 A C 1.904 179.492 177.584 0.006 0.000 1.172 82 A CA 1.566 53.602 52.037 -0.001 0.000 0.645 82 A CB -0.122 18.876 19.000 -0.004 0.000 0.813 82 A HN 0.831 nan 8.150 nan 0.000 0.454 83 K N -0.856 119.548 120.400 0.006 0.000 2.128 83 K HA 0.221 4.540 4.320 -0.000 0.000 0.202 83 K C 1.805 178.424 176.600 0.031 0.000 1.050 83 K CA 0.838 57.133 56.287 0.014 0.000 0.966 83 K CB -0.215 32.289 32.500 0.007 0.000 0.759 83 K HN 0.422 nan 8.250 nan 0.000 0.454 84 L N 1.263 122.505 121.223 0.032 0.000 2.072 84 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 84 L C 2.486 179.409 176.870 0.088 0.000 1.079 84 L CA 0.832 55.708 54.840 0.060 0.000 0.752 84 L CB -0.343 41.740 42.059 0.041 0.000 0.906 84 L HN 0.059 nan 8.230 nan 0.000 0.436 85 K N 0.966 121.396 120.400 0.050 0.000 2.015 85 K HA -0.178 4.142 4.320 -0.000 0.000 0.216 85 K C -0.569 176.105 176.600 0.124 0.000 1.052 85 K CA 1.974 58.302 56.287 0.068 0.000 0.937 85 K CB -1.447 31.069 32.500 0.026 0.000 0.719 85 K HN 0.054 nan 8.250 nan 0.000 0.446 86 P HA -0.176 nan 4.420 nan 0.000 0.215 86 P C 1.382 178.737 177.300 0.092 0.000 1.157 86 P CA 1.396 64.540 63.100 0.074 0.000 0.874 86 P CB -0.020 31.706 31.700 0.043 0.000 0.790 87 V N -1.382 118.591 119.914 0.098 0.000 2.261 87 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 87 V C 2.334 178.516 176.094 0.147 0.000 1.047 87 V CA 1.935 64.296 62.300 0.101 0.000 1.015 87 V CB -1.490 30.387 31.823 0.089 0.000 0.642 87 V HN 0.038 nan 8.190 nan 0.000 0.446 88 Y N 1.457 121.794 120.300 0.061 0.000 2.114 88 Y HA -0.308 4.242 4.550 -0.000 0.000 0.282 88 Y C 2.456 178.392 175.900 0.061 0.000 1.165 88 Y CA 2.237 60.378 58.100 0.069 0.000 1.148 88 Y CB -0.427 38.066 38.460 0.055 0.000 0.972 88 Y HN 0.322 nan 8.280 nan 0.000 0.504 89 D N -0.535 120.003 120.400 0.230 0.000 2.123 89 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 89 D C 2.455 178.771 176.300 0.026 0.000 0.992 89 D CA 1.950 56.024 54.000 0.123 0.000 0.833 89 D CB -0.604 40.273 40.800 0.129 0.000 0.954 89 D HN 0.531 nan 8.370 nan 0.000 0.455 90 S N -0.029 115.696 115.700 0.042 0.000 2.423 90 S HA -0.066 4.403 4.470 -0.000 0.000 0.231 90 S C 1.301 175.928 174.600 0.045 0.000 1.014 90 S CA 0.121 58.345 58.200 0.041 0.000 0.965 90 S CB -0.447 62.783 63.200 0.050 0.000 0.785 90 S HN 0.148 nan 8.310 nan 0.000 0.495 91 L N 2.662 123.892 121.223 0.011 0.000 2.473 91 L HA 0.245 4.585 4.340 -0.000 0.000 0.268 91 L C 0.483 177.312 176.870 -0.068 0.000 1.215 91 L CA -0.427 54.419 54.840 0.011 0.000 0.823 91 L CB 0.083 42.127 42.059 -0.025 0.000 1.099 91 L HN 0.424 nan 8.230 nan 0.000 0.483 92 D N 0.251 120.611 120.400 -0.067 0.000 2.411 92 D HA 0.291 4.931 4.640 -0.000 0.000 0.251 92 D C 0.730 176.941 176.300 -0.148 0.000 1.201 92 D CA -0.181 53.762 54.000 -0.096 0.000 0.996 92 D CB 0.924 41.659 40.800 -0.108 0.000 1.101 92 D HN 0.518 nan 8.370 nan 0.000 0.504 93 A N 0.126 122.875 122.820 -0.118 0.000 2.067 93 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 93 A C 2.005 179.506 177.584 -0.137 0.000 1.158 93 A CA 0.961 52.936 52.037 -0.103 0.000 0.661 93 A CB -0.804 18.183 19.000 -0.021 0.000 0.801 93 A HN 0.414 nan 8.150 nan 0.000 0.452 94 V N -0.235 119.535 119.914 -0.239 0.000 2.407 94 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 94 V C 2.510 178.283 176.094 -0.534 0.000 1.041 94 V CA 1.886 63.875 62.300 -0.518 0.000 1.040 94 V CB -0.697 30.730 31.823 -0.660 0.000 0.671 94 V HN 0.512 nan 8.190 nan 0.000 0.455 95 R N -0.274 120.004 120.500 -0.370 0.000 2.189 95 R HA -0.022 4.318 4.340 -0.000 0.000 0.218 95 R C 2.476 178.693 176.300 -0.139 0.000 1.074 95 R CA 0.783 56.727 56.100 -0.259 0.000 0.991 95 R CB -0.224 30.002 30.300 -0.122 0.000 0.883 95 R HN 0.482 nan 8.270 nan 0.000 0.457 96 R N 0.421 120.819 120.500 -0.171 0.000 2.075 96 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 96 R C 2.344 178.625 176.300 -0.031 0.000 1.126 96 R CA 1.311 57.324 56.100 -0.146 0.000 0.963 96 R CB -0.320 29.763 30.300 -0.362 0.000 0.858 96 R HN 0.158 nan 8.270 nan 0.000 0.435 97 A N 1.435 124.195 122.820 -0.100 0.000 1.883 97 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 97 A C 2.395 179.910 177.584 -0.115 0.000 1.186 97 A CA 1.875 53.878 52.037 -0.057 0.000 0.624 97 A CB -0.777 18.234 19.000 0.018 0.000 0.822 97 A HN 0.414 nan 8.150 nan 0.000 0.444 98 A N -0.632 122.006 122.820 -0.303 0.000 1.883 98 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 98 A C 2.162 179.594 177.584 -0.253 0.000 1.186 98 A CA 1.867 53.607 52.037 -0.495 0.000 0.624 98 A CB -0.688 17.564 19.000 -1.247 0.000 0.822 98 A HN 0.710 nan 8.150 nan 0.000 0.444 99 L N -0.250 120.983 121.223 0.016 0.000 2.131 99 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 99 L C 2.187 179.172 176.870 0.191 0.000 1.092 99 L CA 1.510 56.532 54.840 0.302 0.000 0.759 99 L CB -0.290 42.006 42.059 0.395 0.000 0.903 99 L HN 0.458 nan 8.230 nan 0.000 0.435 100 I N -0.681 119.978 120.570 0.147 0.000 2.252 100 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 100 I C 2.322 178.525 176.117 0.143 0.000 1.102 100 I CA 1.116 62.499 61.300 0.139 0.000 1.385 100 I CB -0.610 37.453 38.000 0.105 0.000 1.064 100 I HN 0.405 nan 8.210 nan 0.000 0.414 101 N N 1.620 120.373 118.700 0.088 0.000 2.061 101 N HA -0.221 4.519 4.740 -0.000 0.000 0.193 101 N C 1.935 177.554 175.510 0.182 0.000 1.030 101 N CA 1.900 55.013 53.050 0.105 0.000 0.856 101 N CB -0.115 38.411 38.487 0.066 0.000 1.023 101 N HN 0.287 nan 8.380 nan 0.000 0.424 102 M N -0.111 119.563 119.600 0.123 0.000 2.086 102 M HA -0.130 4.350 4.480 -0.000 0.000 0.261 102 M C 2.260 178.615 176.300 0.091 0.000 1.067 102 M CA 1.141 56.466 55.300 0.042 0.000 1.116 102 M CB -0.238 32.323 32.600 -0.065 0.000 1.348 102 M HN -0.049 nan 8.290 nan 0.000 0.407 103 V N -0.049 119.938 119.914 0.122 0.000 2.343 103 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 103 V C 2.141 178.327 176.094 0.154 0.000 1.051 103 V CA 1.826 64.192 62.300 0.109 0.000 1.036 103 V CB -0.826 31.052 31.823 0.091 0.000 0.654 103 V HN 0.367 nan 8.190 nan 0.000 0.451 104 F N 0.835 120.823 119.950 0.062 0.000 2.126 104 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 104 F C 2.549 178.412 175.800 0.105 0.000 1.096 104 F CA 2.409 60.462 58.000 0.089 0.000 1.255 104 F CB -0.219 38.852 39.000 0.118 0.000 0.997 104 F HN 0.201 nan 8.300 nan 0.000 0.479 105 Q N 0.183 120.233 119.800 0.417 0.000 2.062 105 Q HA -0.147 4.193 4.340 -0.000 0.000 0.196 105 Q C 1.967 178.073 176.000 0.176 0.000 0.967 105 Q CA 1.832 57.830 55.803 0.324 0.000 0.832 105 Q CB -0.151 28.798 28.738 0.351 0.000 0.899 105 Q HN 0.610 nan 8.270 nan 0.000 0.442 106 M N -2.062 117.610 119.600 0.119 0.000 2.313 106 M HA 0.439 4.919 4.480 -0.000 0.000 0.273 106 M C 0.325 176.642 176.300 0.029 0.000 1.049 106 M CA 0.474 55.818 55.300 0.074 0.000 1.004 106 M CB 1.424 34.061 32.600 0.062 0.000 1.461 106 M HN 0.138 nan 8.290 nan 0.000 0.514 107 G N 2.610 111.422 108.800 0.020 0.000 2.705 107 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.686 107 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.686 107 G C 0.037 174.934 174.900 -0.005 0.000 1.285 107 G CA 0.043 45.139 45.100 -0.006 0.000 0.800 107 G HN 0.764 nan 8.290 nan 0.000 0.611 108 E N -0.566 119.627 120.200 -0.012 0.000 2.058 108 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 108 E C 2.365 178.950 176.600 -0.024 0.000 0.997 108 E CA 2.698 59.091 56.400 -0.012 0.000 0.801 108 E CB -0.504 29.184 29.700 -0.020 0.000 0.746 108 E HN 1.181 nan 8.360 nan 0.000 0.450 109 T N -2.052 112.480 114.554 -0.035 0.000 2.867 109 T HA 0.014 4.364 4.350 -0.000 0.000 0.268 109 T C 2.048 176.698 174.700 -0.083 0.000 1.057 109 T CA 1.004 63.073 62.100 -0.052 0.000 1.136 109 T CB -0.722 68.117 68.868 -0.048 0.000 0.874 109 T HN 0.320 nan 8.240 nan 0.000 0.466 110 G N 1.265 110.020 108.800 -0.076 0.000 2.421 110 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.216 110 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.216 110 G C 1.634 176.418 174.900 -0.194 0.000 1.171 110 G CA 1.027 46.054 45.100 -0.122 0.000 0.775 110 G HN 0.497 nan 8.290 nan 0.000 0.543 111 V N 1.594 121.472 119.914 -0.060 0.000 2.427 111 V HA -0.051 4.069 4.120 -0.000 0.000 0.248 111 V C 3.284 179.395 176.094 0.029 0.000 1.051 111 V CA 1.672 64.009 62.300 0.063 0.000 1.048 111 V CB -0.839 31.040 31.823 0.093 0.000 0.666 111 V HN 0.455 nan 8.190 nan 0.000 0.456 112 A N 0.864 123.666 122.820 -0.030 0.000 2.076 112 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 112 A C 2.288 179.825 177.584 -0.078 0.000 1.160 112 A CA 1.718 53.738 52.037 -0.028 0.000 0.653 112 A CB -0.957 18.022 19.000 -0.034 0.000 0.801 112 A HN 0.561 nan 8.150 nan 0.000 0.455 113 G N -1.600 107.072 108.800 -0.213 0.000 2.598 113 G HA2 0.082 4.042 3.960 -0.000 0.000 0.215 113 G HA3 0.082 4.042 3.960 -0.000 0.000 0.215 113 G C 0.345 175.076 174.900 -0.281 0.000 1.131 113 G CA 0.022 44.950 45.100 -0.286 0.000 0.785 113 G HN 0.394 nan 8.290 nan 0.000 0.539 114 F N 2.474 122.412 119.950 -0.021 0.000 2.659 114 F HA 0.242 4.769 4.527 -0.000 0.000 0.360 114 F C 1.920 177.704 175.800 -0.025 0.000 1.218 114 F CA -0.469 57.520 58.000 -0.018 0.000 1.317 114 F CB -0.588 38.393 39.000 -0.031 0.000 1.697 114 F HN -0.097 nan 8.300 nan 0.000 0.637 115 T N -0.536 114.075 114.554 0.095 0.000 2.592 115 T HA -0.291 4.059 4.350 -0.000 0.000 0.267 115 T C 2.009 176.737 174.700 0.048 0.000 1.060 115 T CA 1.960 64.090 62.100 0.050 0.000 1.167 115 T CB -0.110 68.772 68.868 0.023 0.000 0.863 115 T HN 0.357 nan 8.240 nan 0.000 0.431 116 N N 0.808 119.542 118.700 0.056 0.000 2.188 116 N HA -0.007 4.733 4.740 -0.000 0.000 0.184 116 N C 2.242 177.759 175.510 0.011 0.000 1.018 116 N CA 0.999 54.066 53.050 0.028 0.000 0.858 116 N CB -0.563 37.942 38.487 0.029 0.000 0.989 116 N HN 0.294 nan 8.380 nan 0.000 0.426 117 S N 1.140 116.860 115.700 0.034 0.000 2.368 117 S HA 0.013 4.483 4.470 -0.000 0.000 0.225 117 S C 2.114 176.671 174.600 -0.072 0.000 1.030 117 S CA 0.649 58.828 58.200 -0.035 0.000 0.999 117 S CB -0.203 62.955 63.200 -0.070 0.000 0.844 117 S HN 0.247 nan 8.310 nan 0.000 0.459 118 L N 1.073 122.284 121.223 -0.020 0.000 2.056 118 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 118 L C 2.724 179.568 176.870 -0.044 0.000 1.078 118 L CA 1.214 56.034 54.840 -0.034 0.000 0.749 118 L CB -0.461 41.607 42.059 0.015 0.000 0.901 118 L HN 0.263 nan 8.230 nan 0.000 0.433 119 R N 0.579 121.058 120.500 -0.034 0.000 2.073 119 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 119 R C 2.300 178.550 176.300 -0.083 0.000 1.134 119 R CA 1.706 57.778 56.100 -0.046 0.000 0.952 119 R CB -0.221 30.059 30.300 -0.034 0.000 0.850 119 R HN 0.275 nan 8.270 nan 0.000 0.433 120 M N 0.615 120.160 119.600 -0.093 0.000 2.117 120 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 120 M C 2.339 178.516 176.300 -0.204 0.000 1.065 120 M CA 1.593 56.811 55.300 -0.137 0.000 1.114 120 M CB -0.257 32.279 32.600 -0.107 0.000 1.361 120 M HN 0.208 nan 8.290 nan 0.000 0.408 121 L N -0.301 120.829 121.223 -0.155 0.000 2.046 121 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 121 L C 2.632 179.412 176.870 -0.150 0.000 1.077 121 L CA 1.449 56.218 54.840 -0.119 0.000 0.747 121 L CB -0.654 41.359 42.059 -0.075 0.000 0.896 121 L HN 0.409 nan 8.230 nan 0.000 0.432 122 Q N -0.093 119.647 119.800 -0.101 0.000 2.291 122 Q HA -0.218 4.122 4.340 -0.000 0.000 0.206 122 Q C 1.671 177.589 176.000 -0.137 0.000 0.976 122 Q CA 1.228 56.987 55.803 -0.074 0.000 0.875 122 Q CB 0.197 28.910 28.738 -0.041 0.000 0.927 122 Q HN 0.566 nan 8.270 nan 0.000 0.450 123 Q N -0.620 119.051 119.800 -0.215 0.000 2.282 123 Q HA 0.101 4.441 4.340 -0.000 0.000 0.206 123 Q C -0.447 175.299 176.000 -0.424 0.000 0.878 123 Q CA -0.023 55.635 55.803 -0.243 0.000 0.944 123 Q CB 0.687 29.312 28.738 -0.189 0.000 1.100 123 Q HN 0.178 nan 8.270 nan 0.000 0.509 124 K N 0.249 120.209 120.400 -0.733 0.000 3.160 124 K HA -0.198 4.122 4.320 -0.000 0.000 0.280 124 K C -0.396 175.368 176.600 -1.394 0.000 1.154 124 K CA 0.483 55.864 56.287 -1.511 0.000 0.822 124 K CB -1.016 30.994 32.500 -0.815 0.000 1.239 124 K HN 0.082 nan 8.250 nan 0.000 0.489 125 R N 0.382 120.396 120.500 -0.810 0.000 3.570 125 R HA 0.127 4.467 4.340 -0.000 0.000 0.233 125 R C 0.548 176.671 176.300 -0.295 0.000 1.492 125 R CA -0.232 55.593 56.100 -0.458 0.000 1.504 125 R CB -0.363 29.787 30.300 -0.251 0.000 1.314 125 R HN 0.265 nan 8.270 nan 0.000 0.687 126 W N 0.330 121.621 121.300 -0.016 0.000 2.302 126 W HA -0.266 4.394 4.660 0.000 0.000 0.320 126 W C 1.385 177.904 176.519 0.000 0.000 1.241 126 W CA 0.642 57.983 57.345 -0.005 0.000 1.264 126 W CB -0.122 29.346 29.460 0.015 0.000 1.154 126 W HN 0.356 nan 8.180 nan 0.000 0.483 127 D N 0.295 120.821 120.400 0.210 0.000 2.123 127 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 127 D C 1.800 178.140 176.300 0.067 0.000 0.992 127 D CA 1.702 55.774 54.000 0.120 0.000 0.833 127 D CB -0.380 40.469 40.800 0.081 0.000 0.954 127 D HN 0.188 nan 8.370 nan 0.000 0.455 128 E N 0.502 120.718 120.200 0.027 0.000 2.106 128 E HA -0.030 4.320 4.350 -0.000 0.000 0.192 128 E C 2.003 178.603 176.600 0.000 0.000 0.984 128 E CA 1.050 57.449 56.400 -0.002 0.000 0.806 128 E CB -0.375 29.303 29.700 -0.036 0.000 0.750 128 E HN 0.236 nan 8.360 nan 0.000 0.458 129 A N 1.005 123.827 122.820 0.003 0.000 1.902 129 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 129 A C 2.364 179.956 177.584 0.012 0.000 1.181 129 A CA 1.858 53.883 52.037 -0.021 0.000 0.623 129 A CB -0.851 18.119 19.000 -0.050 0.000 0.818 129 A HN 0.281 nan 8.150 nan 0.000 0.443 130 A N -0.550 122.317 122.820 0.077 0.000 1.902 130 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 130 A C 2.218 179.844 177.584 0.069 0.000 1.181 130 A CA 1.740 53.846 52.037 0.114 0.000 0.623 130 A CB -0.987 18.099 19.000 0.142 0.000 0.818 130 A HN 0.388 nan 8.150 nan 0.000 0.443 131 V N 1.063 121.001 119.914 0.039 0.000 2.332 131 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 131 V C 2.376 178.465 176.094 -0.007 0.000 1.055 131 V CA 2.205 64.509 62.300 0.007 0.000 1.038 131 V CB -0.873 30.952 31.823 0.003 0.000 0.651 131 V HN 0.588 nan 8.190 nan 0.000 0.450 132 N N -0.089 118.612 118.700 0.003 0.000 2.142 132 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 132 N C 1.850 177.367 175.510 0.012 0.000 1.023 132 N CA 1.296 54.349 53.050 0.007 0.000 0.852 132 N CB -0.174 38.319 38.487 0.010 0.000 0.998 132 N HN 0.385 nan 8.380 nan 0.000 0.424 133 L N 1.064 122.293 121.223 0.010 0.000 2.131 133 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 133 L C 2.321 179.267 176.870 0.127 0.000 1.092 133 L CA 0.832 55.698 54.840 0.045 0.000 0.759 133 L CB -0.432 41.716 42.059 0.149 0.000 0.903 133 L HN 0.098 nan 8.230 nan 0.000 0.435 134 A N -0.309 122.525 122.820 0.023 0.000 2.225 134 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 134 A C 2.087 179.429 177.584 -0.402 0.000 1.164 134 A CA 1.256 53.116 52.037 -0.295 0.000 0.710 134 A CB -0.304 18.497 19.000 -0.332 0.000 0.780 134 A HN 0.382 nan 8.150 nan 0.000 0.473 135 K N 0.472 120.799 120.400 -0.122 0.000 2.374 135 K HA 0.073 4.393 4.320 -0.000 0.000 0.196 135 K C 0.733 177.367 176.600 0.057 0.000 1.023 135 K CA 0.451 56.698 56.287 -0.066 0.000 1.103 135 K CB 0.283 32.772 32.500 -0.019 0.000 0.848 135 K HN 0.574 nan 8.250 nan 0.000 0.528 136 S N 0.506 116.302 115.700 0.160 0.000 2.608 136 S HA 0.120 4.590 4.470 -0.000 0.000 0.261 136 S C 1.061 175.844 174.600 0.306 0.000 1.314 136 S CA -0.601 57.794 58.200 0.325 0.000 0.992 136 S CB 1.762 65.276 63.200 0.523 0.000 0.935 136 S HN 0.204 nan 8.310 nan 0.000 0.564 137 R N -0.479 120.224 120.500 0.338 0.000 2.148 137 R HA -0.036 4.304 4.340 -0.000 0.000 0.223 137 R C 2.017 178.517 176.300 0.332 0.000 1.088 137 R CA 1.144 57.404 56.100 0.267 0.000 0.985 137 R CB -0.403 30.029 30.300 0.221 0.000 0.880 137 R HN 0.887 nan 8.270 nan 0.000 0.451 138 W N 0.433 121.882 121.300 0.249 0.000 2.358 138 W HA -0.273 4.387 4.660 -0.000 0.000 0.303 138 W C 1.648 178.275 176.519 0.180 0.000 1.208 138 W CA 1.479 58.957 57.345 0.222 0.000 1.274 138 W CB -0.739 28.895 29.460 0.288 0.000 1.138 138 W HN 0.137 nan 8.180 nan 0.000 0.515 139 Y N 1.816 122.013 120.300 -0.172 0.000 2.200 139 Y HA -0.178 4.372 4.550 -0.000 0.000 0.290 139 Y C 2.154 177.914 175.900 -0.233 0.000 1.137 139 Y CA 2.562 60.394 58.100 -0.446 0.000 1.163 139 Y CB -1.058 37.248 38.460 -0.256 0.000 0.988 139 Y HN 0.118 nan 8.280 nan 0.000 0.518 140 N N -0.633 118.203 118.700 0.226 0.000 2.120 140 N HA -0.212 4.528 4.740 -0.000 0.000 0.188 140 N C 1.660 177.197 175.510 0.046 0.000 1.024 140 N CA 1.254 54.400 53.050 0.159 0.000 0.852 140 N CB -0.119 38.446 38.487 0.130 0.000 1.003 140 N HN 0.417 nan 8.380 nan 0.000 0.424 141 Q N 0.071 119.889 119.800 0.030 0.000 2.083 141 Q HA -0.025 4.315 4.340 -0.000 0.000 0.198 141 Q C 0.816 176.786 176.000 -0.051 0.000 0.969 141 Q CA 1.164 56.976 55.803 0.015 0.000 0.838 141 Q CB -0.128 28.657 28.738 0.079 0.000 0.900 141 Q HN 0.434 nan 8.270 nan 0.000 0.436 142 T N -2.444 112.016 114.554 -0.156 0.000 3.410 142 T HA 0.377 4.727 4.350 -0.000 0.000 0.328 142 T C -2.531 171.907 174.700 -0.437 0.000 1.567 142 T CA -1.688 60.286 62.100 -0.210 0.000 1.626 142 T CB 1.502 70.302 68.868 -0.114 0.000 0.939 142 T HN -0.187 nan 8.240 nan 0.000 0.656 143 P HA -0.114 nan 4.420 nan 0.000 0.215 143 P C 1.558 178.510 177.300 -0.580 0.000 1.157 143 P CA 1.088 63.796 63.100 -0.654 0.000 0.868 143 P CB 0.131 31.633 31.700 -0.331 0.000 0.788 144 N N -0.911 117.589 118.700 -0.334 0.000 2.188 144 N HA -0.133 4.607 4.740 -0.000 0.000 0.184 144 N C 1.874 177.232 175.510 -0.255 0.000 1.018 144 N CA 0.936 53.836 53.050 -0.249 0.000 0.858 144 N CB -0.563 37.831 38.487 -0.154 0.000 0.989 144 N HN 0.173 nan 8.380 nan 0.000 0.426 145 R N 0.995 121.351 120.500 -0.240 0.000 2.057 145 R HA 0.054 4.394 4.340 -0.000 0.000 0.229 145 R C 2.171 178.340 176.300 -0.219 0.000 1.136 145 R CA 1.259 57.271 56.100 -0.147 0.000 0.952 145 R CB -0.251 30.021 30.300 -0.046 0.000 0.848 145 R HN 0.148 nan 8.270 nan 0.000 0.430 146 A N 1.161 123.655 122.820 -0.544 0.000 1.940 146 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 146 A C 2.065 179.388 177.584 -0.436 0.000 1.176 146 A CA 1.707 53.226 52.037 -0.863 0.000 0.631 146 A CB -0.439 17.509 19.000 -1.753 0.000 0.814 146 A HN 0.356 nan 8.150 nan 0.000 0.446 147 K N -0.837 119.290 120.400 -0.455 0.000 2.097 147 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 147 K C 2.317 178.827 176.600 -0.151 0.000 1.049 147 K CA 1.282 57.431 56.287 -0.230 0.000 0.933 147 K CB -0.102 32.259 32.500 -0.232 0.000 0.717 147 K HN 0.450 nan 8.250 nan 0.000 0.442 148 R N -0.264 120.108 120.500 -0.213 0.000 2.093 148 R HA -0.030 4.310 4.340 -0.000 0.000 0.224 148 R C 2.169 178.391 176.300 -0.129 0.000 1.101 148 R CA 0.814 56.732 56.100 -0.303 0.000 0.979 148 R CB -0.056 29.849 30.300 -0.658 0.000 0.877 148 R HN 0.009 nan 8.270 nan 0.000 0.441 149 V N 1.352 121.273 119.914 0.011 0.000 2.427 149 V HA -0.208 3.911 4.120 -0.000 0.000 0.248 149 V C 2.212 178.345 176.094 0.065 0.000 1.051 149 V CA 1.577 63.926 62.300 0.081 0.000 1.048 149 V CB -0.313 31.694 31.823 0.308 0.000 0.666 149 V HN 0.265 nan 8.190 nan 0.000 0.456 150 I N -0.128 120.561 120.570 0.198 0.000 2.202 150 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 150 I C 2.532 178.749 176.117 0.166 0.000 1.091 150 I CA 1.720 63.196 61.300 0.293 0.000 1.368 150 I CB -0.594 37.563 38.000 0.261 0.000 1.058 150 I HN 0.280 nan 8.210 nan 0.000 0.410 151 T N 0.124 114.709 114.554 0.051 0.000 2.849 151 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 151 T C 1.842 176.517 174.700 -0.040 0.000 1.066 151 T CA 1.850 63.953 62.100 0.005 0.000 1.130 151 T CB -0.243 68.599 68.868 -0.043 0.000 0.864 151 T HN 0.383 nan 8.240 nan 0.000 0.481 152 T N 1.385 115.887 114.554 -0.086 0.000 2.812 152 T HA 0.015 4.365 4.350 -0.000 0.000 0.264 152 T C 1.509 176.069 174.700 -0.233 0.000 1.042 152 T CA 0.817 62.790 62.100 -0.212 0.000 1.140 152 T CB -0.380 68.314 68.868 -0.289 0.000 0.870 152 T HN 0.277 nan 8.240 nan 0.000 0.445 153 F N 1.450 121.332 119.950 -0.112 0.000 2.171 153 F HA 0.081 4.608 4.527 -0.000 0.000 0.300 153 F C 2.532 178.219 175.800 -0.187 0.000 1.090 153 F CA 0.628 58.553 58.000 -0.125 0.000 1.293 153 F CB -0.425 38.598 39.000 0.037 0.000 1.013 153 F HN -0.007 nan 8.300 nan 0.000 0.486 154 R N 0.053 120.619 120.500 0.111 0.000 2.062 154 R HA -0.146 4.194 4.340 -0.000 0.000 0.231 154 R C 2.203 178.419 176.300 -0.140 0.000 1.136 154 R CA 2.136 58.272 56.100 0.060 0.000 0.948 154 R CB -0.489 29.866 30.300 0.091 0.000 0.845 154 R HN 0.391 nan 8.270 nan 0.000 0.430 155 T N -3.775 110.679 114.554 -0.167 0.000 3.054 155 T HA 0.160 4.510 4.350 -0.000 0.000 0.259 155 T C 1.322 175.834 174.700 -0.314 0.000 1.092 155 T CA 0.580 62.560 62.100 -0.200 0.000 1.121 155 T CB 0.362 69.156 68.868 -0.124 0.000 0.912 155 T HN 0.447 nan 8.240 nan 0.000 0.489 156 G N 1.759 110.311 108.800 -0.413 0.000 2.179 156 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 156 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 156 G C 0.236 174.904 174.900 -0.387 0.000 1.010 156 G CA 0.879 45.702 45.100 -0.461 0.000 0.736 156 G HN 1.284 nan 8.290 nan 0.000 0.513 157 T N -4.962 109.381 114.554 -0.353 0.000 2.864 157 T HA 0.587 4.937 4.350 -0.000 0.000 0.289 157 T C 0.418 174.919 174.700 -0.331 0.000 1.082 157 T CA -0.373 61.552 62.100 -0.291 0.000 1.009 157 T CB 1.246 70.053 68.868 -0.102 0.000 1.234 157 T HN 0.281 nan 8.240 nan 0.000 0.526 158 W N 0.021 121.317 121.300 -0.006 0.000 3.278 158 W HA 0.256 4.916 4.660 -0.000 0.000 0.308 158 W C 0.952 177.535 176.519 0.106 0.000 1.253 158 W CA -0.415 56.964 57.345 0.056 0.000 1.759 158 W CB -0.079 29.384 29.460 0.006 0.000 1.093 158 W HN 0.706 nan 8.180 nan 0.000 0.648 159 D N 0.858 121.375 120.400 0.195 0.000 2.271 159 D HA -0.213 4.427 4.640 -0.000 0.000 0.207 159 D C 2.166 178.519 176.300 0.088 0.000 0.983 159 D CA 1.602 55.676 54.000 0.123 0.000 0.878 159 D CB -0.456 40.375 40.800 0.051 0.000 0.920 159 D HN 0.184 nan 8.370 nan 0.000 0.479 160 A N -0.643 122.216 122.820 0.066 0.000 2.119 160 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 160 A C 1.171 178.616 177.584 -0.231 0.000 1.153 160 A CA 0.606 52.576 52.037 -0.112 0.000 0.692 160 A CB -0.512 18.352 19.000 -0.228 0.000 0.799 160 A HN 0.298 nan 8.150 nan 0.000 0.458 161 Y N -0.461 119.880 120.300 0.068 0.000 2.485 161 Y HA 0.127 4.677 4.550 -0.000 0.000 0.260 161 Y C 1.932 177.851 175.900 0.033 0.000 1.173 161 Y CA -0.188 57.945 58.100 0.055 0.000 1.252 161 Y CB 0.398 38.913 38.460 0.091 0.000 1.123 161 Y HN 0.092 nan 8.280 nan 0.000 0.524 162 K N 0.758 121.235 120.400 0.127 0.000 2.044 162 K HA -0.186 4.134 4.320 -0.000 0.000 0.210 162 K C 0.660 177.285 176.600 0.043 0.000 1.049 162 K CA 1.549 57.882 56.287 0.077 0.000 0.927 162 K CB -0.552 31.979 32.500 0.053 0.000 0.713 162 K HN 0.543 nan 8.250 nan 0.000 0.443 163 N N 0.331 119.041 118.700 0.017 0.000 2.434 163 N HA 0.007 4.747 4.740 -0.000 0.000 0.196 163 N C 0.214 175.726 175.510 0.003 0.000 1.183 163 N CA -0.166 52.885 53.050 0.002 0.000 0.849 163 N CB 0.390 38.867 38.487 -0.016 0.000 0.992 163 N HN -0.022 nan 8.380 nan 0.000 0.460 164 S N -0.761 114.955 115.700 0.027 0.000 2.650 164 S HA 0.294 4.764 4.470 -0.000 0.000 0.240 164 S C 1.248 175.875 174.600 0.046 0.000 1.007 164 S CA 0.038 58.259 58.200 0.036 0.000 0.984 164 S CB 1.188 64.424 63.200 0.061 0.000 0.910 164 S HN 0.546 nan 8.310 nan 0.000 0.509 165 G N 1.045 109.868 108.800 0.037 0.000 2.211 165 G HA2 0.182 4.142 3.960 -0.000 0.000 0.201 165 G HA3 0.182 4.142 3.960 -0.000 0.000 0.201 165 G C 0.482 175.396 174.900 0.022 0.000 0.997 165 G CA -0.268 44.844 45.100 0.021 0.000 0.652 165 G HN 1.406 nan 8.290 nan 0.000 0.500 166 G N -0.747 108.088 108.800 0.059 0.000 2.722 166 G HA2 0.492 4.452 3.960 -0.000 0.000 0.686 166 G HA3 0.492 4.452 3.960 -0.000 0.000 0.686 166 G C -0.135 174.759 174.900 -0.009 0.000 1.282 166 G CA 0.867 45.997 45.100 0.050 0.000 0.817 166 G HN 2.409 nan 8.290 nan 0.000 0.605 167 A N 2.402 125.186 122.820 -0.060 0.000 2.520 167 A HA 0.857 5.177 4.320 -0.000 0.000 0.298 167 A C 0.423 177.636 177.584 -0.619 0.000 1.051 167 A CA 0.457 52.309 52.037 -0.309 0.000 0.690 167 A CB 1.839 20.591 19.000 -0.413 0.000 1.281 167 A HN 2.105 nan 8.150 nan 0.000 0.402 168 M N 0.940 120.011 119.600 -0.883 0.000 2.289 168 M HA 0.350 4.830 4.480 -0.000 0.000 0.335 168 M C -0.906 174.501 176.300 -1.489 0.000 0.961 168 M CA 0.660 55.233 55.300 -1.213 0.000 1.018 168 M CB -0.436 31.848 32.600 -0.526 0.000 1.678 168 M HN 0.772 nan 8.290 nan 0.000 0.589 169 N N -0.843 117.053 118.700 -1.341 0.000 2.927 169 N HA 0.411 5.151 4.740 -0.000 0.000 0.248 169 N C 0.449 175.611 175.510 -0.580 0.000 1.443 169 N CA -0.523 52.046 53.050 -0.802 0.000 0.870 169 N CB 1.212 39.534 38.487 -0.275 0.000 1.444 169 N HN -0.017 nan 8.380 nan 0.000 0.519 170 I N 0.354 120.731 120.570 -0.322 0.000 2.423 170 I HA -0.216 3.954 4.170 -0.000 0.000 0.254 170 I C 1.043 176.979 176.117 -0.302 0.000 1.151 170 I CA 1.339 62.458 61.300 -0.301 0.000 1.421 170 I CB -0.297 37.454 38.000 -0.415 0.000 1.079 170 I HN 0.416 nan 8.210 nan 0.000 0.431 171 F N 1.287 121.241 119.950 0.007 0.000 2.098 171 F HA -0.120 4.407 4.527 -0.000 0.000 0.294 171 F C 2.567 178.388 175.800 0.035 0.000 1.107 171 F CA 1.198 59.325 58.000 0.212 0.000 1.234 171 F CB -0.931 38.192 39.000 0.206 0.000 1.002 171 F HN 0.020 nan 8.300 nan 0.000 0.472 172 E N -0.066 120.162 120.200 0.048 0.000 2.204 172 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 172 E C 2.166 178.655 176.600 -0.185 0.000 0.990 172 E CA 1.127 57.470 56.400 -0.095 0.000 0.821 172 E CB -0.325 29.263 29.700 -0.187 0.000 0.750 172 E HN 0.452 nan 8.360 nan 0.000 0.477 173 M N 0.667 120.099 119.600 -0.280 0.000 2.099 173 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 173 M C 2.039 178.229 176.300 -0.183 0.000 1.067 173 M CA 1.458 56.505 55.300 -0.421 0.000 1.124 173 M CB 0.089 32.467 32.600 -0.370 0.000 1.353 173 M HN 0.108 nan 8.290 nan 0.000 0.410 174 L N -0.463 120.699 121.223 -0.103 0.000 2.217 174 L HA -0.137 4.202 4.340 -0.000 0.000 0.211 174 L C 2.594 179.388 176.870 -0.126 0.000 1.107 174 L CA 0.820 55.591 54.840 -0.114 0.000 0.783 174 L CB -0.572 41.374 42.059 -0.189 0.000 0.919 174 L HN 0.371 nan 8.230 nan 0.000 0.442 175 R N 0.649 121.062 120.500 -0.145 0.000 2.120 175 R HA -0.143 4.196 4.340 -0.000 0.000 0.234 175 R C 2.152 178.412 176.300 -0.067 0.000 1.123 175 R CA 1.339 57.341 56.100 -0.164 0.000 0.975 175 R CB -0.111 30.094 30.300 -0.159 0.000 0.866 175 R HN 0.297 nan 8.270 nan 0.000 0.446 176 I N 0.393 120.955 120.570 -0.015 0.000 2.193 176 I HA -0.212 3.958 4.170 -0.000 0.000 0.240 176 I C 1.424 177.594 176.117 0.088 0.000 1.084 176 I CA 1.165 62.502 61.300 0.062 0.000 1.365 176 I CB -0.242 37.866 38.000 0.181 0.000 1.064 176 I HN 0.131 nan 8.210 nan 0.000 0.410 177 D N 0.785 121.261 120.400 0.126 0.000 2.269 177 D HA -0.063 4.577 4.640 -0.000 0.000 0.208 177 D C 0.590 176.949 176.300 0.098 0.000 0.963 177 D CA 0.824 54.902 54.000 0.129 0.000 0.864 177 D CB 0.103 41.012 40.800 0.182 0.000 0.936 177 D HN 0.647 nan 8.370 nan 0.000 0.505 178 E N 0.000 120.240 120.200 0.067 0.000 2.725 178 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 178 E CA 0.000 56.459 56.400 0.098 0.000 0.976 178 E CB 0.000 29.814 29.700 0.191 0.000 0.812 178 E HN 0.000 nan 8.360 nan 0.000 0.440