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 1ggb_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG ILQPSQTLSL TcSFSGFSLS TYGMSWIRQP SGKGLEWLAH DATA SEQUENCE IFWDGDKRYN PSLKSRLKIS KDTSNNQVFL KVDTADTATY YcVQEGYXXX DATA SEQUENCE IYWGQGTSVT VSSAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.898 176.000 -0.170 0.000 1.003 1 Q CA 0.000 55.775 55.803 -0.047 0.000 1.022 1 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 2 V N 1.359 121.163 119.914 -0.185 0.000 4.273 2 V HA -0.228 3.892 4.120 0.000 0.000 0.450 2 V C 0.110 175.890 176.094 -0.524 0.000 0.683 2 V CA 1.418 63.505 62.300 -0.354 0.000 1.815 2 V CB -0.795 30.681 31.823 -0.578 0.000 2.190 2 V HN 0.653 nan 8.190 nan 0.000 0.492 3 Q N 5.843 125.529 119.800 -0.189 0.000 2.331 3 Q HA 0.731 5.071 4.340 0.000 0.000 0.267 3 Q C -1.353 174.651 176.000 0.008 0.000 1.006 3 Q CA -0.860 54.905 55.803 -0.064 0.000 0.818 3 Q CB 2.084 30.797 28.738 -0.042 0.000 1.276 3 Q HN 0.812 nan 8.270 nan 0.000 0.450 4 L N 3.532 124.815 121.223 0.100 0.000 2.343 4 L HA 0.475 4.815 4.340 0.000 0.000 0.278 4 L C -0.633 176.297 176.870 0.099 0.000 0.996 4 L CA -0.370 54.541 54.840 0.118 0.000 0.831 4 L CB 2.108 44.261 42.059 0.157 0.000 1.232 4 L HN 0.626 nan 8.230 nan 0.000 0.413 5 Q N 2.781 122.616 119.800 0.058 0.000 2.309 5 Q HA 0.385 4.725 4.340 0.000 0.000 0.270 5 Q C -1.282 174.757 176.000 0.065 0.000 1.023 5 Q CA -0.740 55.100 55.803 0.062 0.000 0.758 5 Q CB 2.751 31.513 28.738 0.040 0.000 1.247 5 Q HN 0.440 nan 8.270 nan 0.000 0.455 6 E N 0.998 121.257 120.200 0.098 0.000 2.216 6 E HA 0.506 4.856 4.350 0.000 0.000 0.279 6 E C -0.932 175.762 176.600 0.157 0.000 0.997 6 E CA -0.281 56.223 56.400 0.173 0.000 0.817 6 E CB 1.877 31.724 29.700 0.245 0.000 1.096 6 E HN 0.225 nan 8.360 nan 0.000 0.393 7 S N 1.000 116.803 115.700 0.172 0.000 2.536 7 S HA 0.877 5.347 4.470 0.000 0.000 0.287 7 S C -0.646 174.015 174.600 0.101 0.000 1.101 7 S CA -0.252 58.015 58.200 0.112 0.000 0.950 7 S CB 1.199 64.451 63.200 0.087 0.000 1.056 7 S HN 0.608 nan 8.310 nan 0.000 0.481 8 G N 2.720 111.555 108.800 0.058 0.000 2.600 8 G HA2 0.681 4.641 3.960 0.000 0.000 0.293 8 G HA3 0.681 4.641 3.960 0.000 0.000 0.293 8 G C -3.174 171.731 174.900 0.008 0.000 1.408 8 G CA -0.854 44.253 45.100 0.011 0.000 0.782 8 G HN 0.609 nan 8.290 nan 0.000 0.482 9 P HA 0.445 nan 4.420 nan 0.000 0.277 9 P C 0.741 178.049 177.300 0.014 0.000 1.276 9 P CA 0.356 63.456 63.100 -0.001 0.000 0.788 9 P CB 1.174 32.866 31.700 -0.013 0.000 1.114 10 G N -0.929 107.886 108.800 0.026 0.000 2.808 10 G HA2 0.304 4.264 3.960 0.000 0.000 0.210 10 G HA3 0.304 4.264 3.960 0.000 0.000 0.210 10 G C 0.118 175.053 174.900 0.060 0.000 1.177 10 G CA -0.018 45.104 45.100 0.038 0.000 0.853 10 G HN 0.406 nan 8.290 nan 0.000 0.625 11 I N 0.188 120.801 120.570 0.072 0.000 2.646 11 I HA 0.684 4.854 4.170 0.000 0.000 0.299 11 I C -1.233 174.932 176.117 0.079 0.000 1.036 11 I CA -0.823 60.546 61.300 0.115 0.000 1.074 11 I CB 2.584 40.694 38.000 0.185 0.000 1.258 11 I HN 0.091 nan 8.210 nan 0.000 0.430 12 L N 3.955 125.224 121.223 0.077 0.000 2.545 12 L HA 0.396 4.736 4.340 0.000 0.000 0.258 12 L C -1.183 175.709 176.870 0.037 0.000 0.942 12 L CA -0.160 54.703 54.840 0.037 0.000 0.855 12 L CB 2.209 44.278 42.059 0.016 0.000 1.374 12 L HN 0.527 nan 8.230 nan 0.000 0.411 13 Q N 4.242 124.051 119.800 0.015 0.000 2.293 13 Q HA 0.377 4.717 4.340 0.000 0.000 0.251 13 Q C -2.238 173.759 176.000 -0.006 0.000 0.930 13 Q CA -1.699 54.104 55.803 -0.000 0.000 0.893 13 Q CB 0.970 29.702 28.738 -0.010 0.000 1.215 13 Q HN 0.399 nan 8.270 nan 0.000 0.425 14 P HA -0.175 nan 4.420 nan 0.000 0.267 14 P C 0.122 177.412 177.300 -0.017 0.000 1.195 14 P CA 1.020 64.113 63.100 -0.012 0.000 0.773 14 P CB 0.440 32.130 31.700 -0.017 0.000 0.837 15 S N -1.533 114.157 115.700 -0.017 0.000 2.981 15 S HA -0.281 4.189 4.470 0.000 0.000 0.274 15 S C 0.447 175.032 174.600 -0.026 0.000 1.297 15 S CA 1.219 59.406 58.200 -0.021 0.000 1.266 15 S CB -2.351 60.836 63.200 -0.021 0.000 1.542 15 S HN 0.596 nan 8.310 nan 0.000 0.674 16 Q N 1.102 120.887 119.800 -0.026 0.000 2.225 16 Q HA 0.583 4.923 4.340 0.000 0.000 0.177 16 Q C -0.057 175.915 176.000 -0.046 0.000 1.073 16 Q CA 0.287 56.070 55.803 -0.033 0.000 1.134 16 Q CB 0.338 29.058 28.738 -0.030 0.000 1.210 16 Q HN 0.522 nan 8.270 nan 0.000 0.599 17 T N 1.275 115.795 114.554 -0.057 0.000 2.797 17 T HA 0.407 4.757 4.350 0.000 0.000 0.279 17 T C -1.076 173.566 174.700 -0.096 0.000 0.991 17 T CA -0.675 61.379 62.100 -0.077 0.000 0.979 17 T CB 0.883 69.704 68.868 -0.078 0.000 0.943 17 T HN 0.217 nan 8.240 nan 0.000 0.444 18 L N 3.392 124.535 121.223 -0.133 0.000 2.260 18 L HA 0.537 4.877 4.340 0.000 0.000 0.289 18 L C -0.336 176.407 176.870 -0.212 0.000 1.057 18 L CA 0.043 54.771 54.840 -0.186 0.000 0.811 18 L CB 0.674 42.578 42.059 -0.258 0.000 1.184 18 L HN 0.605 nan 8.230 nan 0.000 0.429 19 S N 6.472 122.068 115.700 -0.173 0.000 2.498 19 S HA 0.655 5.125 4.470 0.000 0.000 0.324 19 S C -0.341 174.177 174.600 -0.138 0.000 1.071 19 S CA -0.489 57.622 58.200 -0.149 0.000 1.113 19 S CB 0.636 63.782 63.200 -0.090 0.000 0.976 19 S HN 0.520 nan 8.310 nan 0.000 0.462 20 L N 2.441 123.537 121.223 -0.211 0.000 2.322 20 L HA 0.720 5.060 4.340 0.000 0.000 0.269 20 L C 0.110 177.015 176.870 0.058 0.000 1.012 20 L CA -0.458 54.263 54.840 -0.198 0.000 0.815 20 L CB 2.123 43.796 42.059 -0.643 0.000 1.295 20 L HN 0.473 nan 8.230 nan 0.000 0.438 21 T N -0.256 114.452 114.554 0.256 0.000 2.909 21 T HA 0.352 4.702 4.350 0.000 0.000 0.299 21 T C -1.578 173.343 174.700 0.368 0.000 1.073 21 T CA -0.424 61.856 62.100 0.301 0.000 0.999 21 T CB 1.891 70.873 68.868 0.190 0.000 1.098 21 T HN 0.607 nan 8.240 nan 0.000 0.477 22 c N 2.377 121.085 118.600 0.179 0.000 2.396 22 c HA 0.757 5.327 4.570 0.000 0.000 0.321 22 c C -0.386 173.699 174.090 -0.010 0.000 1.233 22 c CA -0.305 56.043 56.329 0.032 0.000 1.440 22 c CB 0.000 42.403 42.510 -0.179 0.000 2.110 22 c HN 0.879 nan 8.230 nan 0.000 0.473 23 S N 5.366 121.058 115.700 -0.013 0.000 2.474 23 S HA 0.713 5.183 4.470 0.000 0.000 0.321 23 S C -0.663 173.910 174.600 -0.045 0.000 1.080 23 S CA -0.398 57.740 58.200 -0.104 0.000 1.106 23 S CB 0.406 63.533 63.200 -0.121 0.000 0.984 23 S HN 0.651 nan 8.310 nan 0.000 0.464 24 F N 0.725 120.537 119.950 -0.231 0.000 2.507 24 F HA 0.908 5.435 4.527 0.000 0.000 0.327 24 F C 0.081 175.652 175.800 -0.382 0.000 1.068 24 F CA -1.171 56.645 58.000 -0.307 0.000 0.965 24 F CB 1.166 39.876 39.000 -0.483 0.000 1.192 24 F HN 0.424 nan 8.300 nan 0.000 0.476 25 S N 0.146 115.708 115.700 -0.231 0.000 2.548 25 S HA 0.724 5.194 4.470 0.000 0.000 0.276 25 S C -0.079 174.424 174.600 -0.162 0.000 1.129 25 S CA -0.188 57.858 58.200 -0.257 0.000 0.931 25 S CB 1.250 64.343 63.200 -0.179 0.000 1.068 25 S HN 2.228 nan 8.310 nan 0.000 0.480 26 G N 1.185 109.913 108.800 -0.119 0.000 2.229 26 G HA2 0.034 3.994 3.960 0.000 0.000 0.189 26 G HA3 0.034 3.994 3.960 0.000 0.000 0.189 26 G C -0.276 174.722 174.900 0.165 0.000 1.000 26 G CA 0.196 45.305 45.100 0.015 0.000 0.663 26 G HN 1.837 nan 8.290 nan 0.000 0.493 27 F N -1.126 118.856 119.950 0.053 0.000 2.985 27 F HA 0.891 5.418 4.527 0.000 0.000 0.322 27 F C -0.500 175.379 175.800 0.132 0.000 1.187 27 F CA -1.002 57.024 58.000 0.043 0.000 0.910 27 F CB 1.119 40.103 39.000 -0.027 0.000 1.411 27 F HN 0.375 nan 8.300 nan 0.000 0.492 28 S N 0.154 116.054 115.700 0.333 0.000 2.546 28 S HA 0.537 5.007 4.470 0.000 0.000 0.274 28 S C -0.713 174.070 174.600 0.304 0.000 1.121 28 S CA -0.465 57.879 58.200 0.241 0.000 0.887 28 S CB 1.695 64.985 63.200 0.150 0.000 1.094 28 S HN 0.823 nan 8.310 nan 0.000 0.474 29 L N 3.904 125.281 121.223 0.256 0.000 2.645 29 L HA 0.304 4.644 4.340 0.000 0.000 0.235 29 L C 1.410 178.432 176.870 0.252 0.000 1.150 29 L CA 0.970 55.935 54.840 0.209 0.000 0.911 29 L CB -0.489 41.646 42.059 0.128 0.000 1.077 29 L HN 0.719 nan 8.230 nan 0.000 0.438 30 S N -4.142 111.693 115.700 0.225 0.000 2.539 30 S HA 0.185 4.655 4.470 0.000 0.000 0.221 30 S C 0.885 175.582 174.600 0.161 0.000 0.987 30 S CA -0.377 57.964 58.200 0.235 0.000 0.929 30 S CB -0.394 62.914 63.200 0.180 0.000 0.832 30 S HN 0.295 nan 8.310 nan 0.000 0.492 31 T N 3.334 117.950 114.554 0.103 0.000 2.916 31 T HA 0.138 4.488 4.350 0.000 0.000 0.303 31 T C -0.383 174.200 174.700 -0.195 0.000 1.025 31 T CA 0.016 62.121 62.100 0.008 0.000 1.142 31 T CB -0.031 68.854 68.868 0.029 0.000 0.947 31 T HN 0.387 nan 8.240 nan 0.000 0.544 32 Y N 2.173 122.221 120.300 -0.420 0.000 2.610 32 Y HA 0.321 4.871 4.550 0.000 0.000 0.332 32 Y C 1.371 176.691 175.900 -0.966 0.000 1.201 32 Y CA 1.212 58.769 58.100 -0.905 0.000 1.465 32 Y CB -0.033 38.117 38.460 -0.518 0.000 1.283 32 Y HN 0.913 nan 8.280 nan 0.000 0.563 33 G N 4.042 111.374 108.800 -2.446 0.000 2.199 33 G HA2 -0.335 3.625 3.960 0.000 0.000 0.254 33 G HA3 -0.335 3.625 3.960 0.000 0.000 0.254 33 G C -0.000 174.770 174.900 -0.216 0.000 0.982 33 G CA 0.164 44.564 45.100 -1.166 0.000 0.632 33 G HN 0.709 nan 8.290 nan 0.000 0.529 34 M N 1.390 120.957 119.600 -0.056 0.000 2.255 34 M HA 0.767 5.247 4.480 0.000 0.000 0.336 34 M C 0.232 176.726 176.300 0.324 0.000 1.135 34 M CA -0.312 55.049 55.300 0.102 0.000 1.145 34 M CB 1.535 34.155 32.600 0.033 0.000 1.473 34 M HN 0.269 nan 8.290 nan 0.000 0.462 35 S N 1.822 117.297 115.700 -0.376 0.000 2.565 35 S HA 0.521 4.991 4.470 0.000 0.000 0.274 35 S C -2.258 172.201 174.600 -0.235 0.000 1.144 35 S CA -0.686 57.462 58.200 -0.087 0.000 0.849 35 S CB 0.661 64.002 63.200 0.236 0.000 1.103 35 S HN 0.669 nan 8.310 nan 0.000 0.455 36 W N 2.673 123.912 121.300 -0.102 0.000 2.478 36 W HA 0.739 5.399 4.660 -0.000 0.000 0.318 36 W C -0.392 176.096 176.519 -0.052 0.000 1.062 36 W CA -0.353 56.963 57.345 -0.048 0.000 1.210 36 W CB 0.809 30.260 29.460 -0.014 0.000 1.325 36 W HN 0.369 nan 8.180 nan 0.000 0.496 37 I N 3.877 124.606 120.570 0.265 0.000 2.689 37 I HA 0.549 4.719 4.170 0.000 0.000 0.299 37 I C -0.104 176.194 176.117 0.302 0.000 1.059 37 I CA -1.491 59.959 61.300 0.251 0.000 1.055 37 I CB 2.078 40.216 38.000 0.231 0.000 1.243 37 I HN 0.407 nan 8.210 nan 0.000 0.425 38 R N 3.974 124.574 120.500 0.167 0.000 2.803 38 R HA 0.658 4.998 4.340 0.000 0.000 0.276 38 R C -1.155 175.186 176.300 0.069 0.000 0.978 38 R CA -0.907 55.160 56.100 -0.055 0.000 0.939 38 R CB 1.930 31.958 30.300 -0.453 0.000 1.179 38 R HN 0.602 nan 8.270 nan 0.000 0.472 39 Q N 2.819 122.657 119.800 0.063 0.000 2.397 39 Q HA 0.390 4.731 4.340 0.000 0.000 0.260 39 Q C -2.444 173.578 176.000 0.037 0.000 1.002 39 Q CA -2.334 53.536 55.803 0.111 0.000 0.716 39 Q CB 2.183 31.049 28.738 0.213 0.000 1.258 39 Q HN 0.495 nan 8.270 nan 0.000 0.477 40 P HA 0.049 nan 4.420 nan 0.000 0.274 40 P C -0.709 176.618 177.300 0.044 0.000 1.237 40 P CA -0.179 62.933 63.100 0.019 0.000 0.793 40 P CB 0.849 32.566 31.700 0.027 0.000 0.977 41 S N 0.925 116.657 115.700 0.053 0.000 2.887 41 S HA 0.210 4.680 4.470 0.000 0.000 0.337 41 S C 1.675 176.311 174.600 0.061 0.000 1.209 41 S CA 0.890 59.129 58.200 0.064 0.000 1.186 41 S CB -1.451 61.798 63.200 0.081 0.000 0.925 41 S HN 0.937 nan 8.310 nan 0.000 0.522 42 G N 3.621 112.456 108.800 0.058 0.000 2.435 42 G HA2 -0.325 3.635 3.960 0.000 0.000 0.245 42 G HA3 -0.325 3.635 3.960 0.000 0.000 0.245 42 G C 0.286 175.214 174.900 0.046 0.000 1.073 42 G CA 0.647 45.778 45.100 0.052 0.000 0.638 42 G HN 0.614 nan 8.290 nan 0.000 0.521 43 K N 0.818 121.247 120.400 0.047 0.000 2.202 43 K HA 0.499 4.819 4.320 0.000 0.000 0.238 43 K C 1.295 177.922 176.600 0.046 0.000 1.070 43 K CA -0.058 56.256 56.287 0.044 0.000 0.859 43 K CB 0.033 32.561 32.500 0.046 0.000 1.140 43 K HN 0.402 nan 8.250 nan 0.000 0.515 44 G N -0.117 108.711 108.800 0.047 0.000 2.535 44 G HA2 0.382 4.342 3.960 0.000 0.000 0.303 44 G HA3 0.382 4.342 3.960 0.000 0.000 0.303 44 G C -0.539 174.407 174.900 0.077 0.000 1.237 44 G CA -0.928 44.202 45.100 0.050 0.000 0.986 44 G HN 0.333 nan 8.290 nan 0.000 0.494 45 L N -0.062 121.217 121.223 0.093 0.000 2.485 45 L HA 0.255 4.595 4.340 0.000 0.000 0.275 45 L C 0.579 177.549 176.870 0.167 0.000 1.207 45 L CA 0.367 55.298 54.840 0.152 0.000 0.855 45 L CB 0.684 42.847 42.059 0.175 0.000 1.114 45 L HN 0.602 nan 8.230 nan 0.000 0.485 46 E N 2.316 122.628 120.200 0.186 0.000 2.246 46 E HA 0.162 4.512 4.350 0.000 0.000 0.266 46 E C -1.554 175.198 176.600 0.253 0.000 0.880 46 E CA -0.847 55.668 56.400 0.192 0.000 0.762 46 E CB 1.065 30.841 29.700 0.126 0.000 1.180 46 E HN 0.461 nan 8.360 nan 0.000 0.416 47 W N 6.666 128.037 121.300 0.120 0.000 2.238 47 W HA 0.219 4.879 4.660 0.000 0.000 0.321 47 W C -0.406 176.199 176.519 0.143 0.000 1.293 47 W CA -0.213 57.207 57.345 0.125 0.000 1.204 47 W CB 0.632 30.150 29.460 0.096 0.000 1.167 47 W HN 0.666 nan 8.180 nan 0.000 0.553 48 L N 4.044 124.908 121.223 -0.600 0.000 2.453 48 L HA 0.508 4.848 4.340 0.000 0.000 0.190 48 L C 0.920 177.202 176.870 -0.981 0.000 1.093 48 L CA 0.449 54.974 54.840 -0.526 0.000 0.834 48 L CB -0.932 41.034 42.059 -0.155 0.000 1.090 48 L HN 0.527 nan 8.230 nan 0.000 0.489 49 A N -1.483 120.696 122.820 -1.068 0.000 2.568 49 A HA 0.673 4.993 4.320 0.000 0.000 0.291 49 A C -1.854 175.622 177.584 -0.180 0.000 1.159 49 A CA -0.294 51.292 52.037 -0.751 0.000 0.679 49 A CB 1.641 20.427 19.000 -0.357 0.000 1.285 49 A HN 0.324 nan 8.150 nan 0.000 0.428 50 H N -1.101 117.904 119.070 -0.109 0.000 3.087 50 H HA 0.637 5.193 4.556 0.000 0.000 0.348 50 H C -1.840 173.334 175.328 -0.256 0.000 1.092 50 H CA -0.188 55.817 56.048 -0.071 0.000 1.285 50 H CB 1.244 31.053 29.762 0.077 0.000 1.875 50 H HN 0.795 nan 8.280 nan 0.000 0.512 51 I N 5.255 125.493 120.570 -0.554 0.000 2.474 51 I HA 0.404 4.574 4.170 0.000 0.000 0.294 51 I C -1.101 174.762 176.117 -0.423 0.000 1.005 51 I CA -0.543 60.569 61.300 -0.313 0.000 1.113 51 I CB 0.496 38.401 38.000 -0.158 0.000 1.289 51 I HN 0.439 nan 8.210 nan 0.000 0.436 52 F N 5.457 125.369 119.950 -0.063 0.000 2.375 52 F HA 0.248 4.775 4.527 -0.000 0.000 0.317 52 F C 0.730 176.480 175.800 -0.084 0.000 1.124 52 F CA -0.036 57.932 58.000 -0.053 0.000 1.050 52 F CB 0.552 39.402 39.000 -0.250 0.000 1.314 52 F HN 0.683 nan 8.300 nan 0.000 0.511 53 W N 0.372 121.829 121.300 0.263 0.000 2.342 53 W HA -0.163 4.497 4.660 -0.000 0.000 0.297 53 W C 1.233 177.814 176.519 0.103 0.000 1.213 53 W CA 1.222 58.636 57.345 0.114 0.000 1.251 53 W CB -0.878 28.620 29.460 0.063 0.000 1.136 53 W HN 0.431 nan 8.180 nan 0.000 0.526 54 D N -0.159 119.742 120.400 -0.831 0.000 2.352 54 D HA 0.168 4.808 4.640 0.000 0.000 0.236 54 D C 1.878 178.014 176.300 -0.273 0.000 1.148 54 D CA 0.373 53.999 54.000 -0.624 0.000 0.844 54 D CB -0.483 39.703 40.800 -1.024 0.000 0.933 54 D HN 0.450 nan 8.370 nan 0.000 0.507 55 G N 0.599 109.331 108.800 -0.113 0.000 2.302 55 G HA2 -0.357 3.603 3.960 0.000 0.000 0.263 55 G HA3 -0.357 3.603 3.960 0.000 0.000 0.263 55 G C 0.128 175.023 174.900 -0.009 0.000 0.995 55 G CA 0.344 45.426 45.100 -0.029 0.000 0.622 55 G HN 0.627 nan 8.290 nan 0.000 0.538 56 D N 1.508 121.883 120.400 -0.042 0.000 2.401 56 D HA 0.423 5.063 4.640 0.000 0.000 0.254 56 D C 0.620 177.059 176.300 0.231 0.000 1.192 56 D CA 0.315 54.348 54.000 0.054 0.000 0.885 56 D CB 0.270 41.030 40.800 -0.068 0.000 1.147 56 D HN 0.420 nan 8.370 nan 0.000 0.478 57 K N 3.818 124.293 120.400 0.125 0.000 2.156 57 K HA 0.507 4.827 4.320 0.000 0.000 0.271 57 K C -0.107 176.505 176.600 0.020 0.000 0.995 57 K CA -0.864 55.434 56.287 0.018 0.000 0.890 57 K CB 1.369 33.845 32.500 -0.039 0.000 1.073 57 K HN 0.246 nan 8.250 nan 0.000 0.454 58 R N 2.520 122.996 120.500 -0.040 0.000 2.621 58 R HA 0.390 4.730 4.340 0.000 0.000 0.292 58 R C -1.010 175.247 176.300 -0.072 0.000 0.969 58 R CA -0.819 55.351 56.100 0.117 0.000 0.887 58 R CB 0.961 31.461 30.300 0.333 0.000 1.180 58 R HN 0.558 nan 8.270 nan 0.000 0.450 59 Y N 0.030 120.466 120.300 0.226 0.000 2.587 59 Y HA 0.305 4.855 4.550 0.000 0.000 0.337 59 Y C 0.945 176.917 175.900 0.120 0.000 1.065 59 Y CA -0.874 57.249 58.100 0.039 0.000 1.126 59 Y CB 1.275 39.746 38.460 0.018 0.000 1.279 59 Y HN 0.428 nan 8.280 nan 0.000 0.489 60 N N 3.611 122.392 118.700 0.134 0.000 2.470 60 N HA 0.068 4.808 4.740 0.000 0.000 0.268 60 N C -1.901 173.725 175.510 0.195 0.000 1.136 60 N CA -1.540 51.633 53.050 0.206 0.000 0.961 60 N CB 1.278 39.808 38.487 0.071 0.000 1.067 60 N HN 0.346 nan 8.380 nan 0.000 0.468 61 P HA -0.207 nan 4.420 nan 0.000 0.212 61 P C 1.172 178.520 177.300 0.080 0.000 1.174 61 P CA 1.727 64.904 63.100 0.128 0.000 0.934 61 P CB -0.063 31.712 31.700 0.125 0.000 0.791 62 S N 0.518 116.266 115.700 0.079 0.000 2.378 62 S HA -0.152 4.318 4.470 0.000 0.000 0.229 62 S C 2.024 176.644 174.600 0.033 0.000 1.052 62 S CA 1.327 59.559 58.200 0.054 0.000 1.084 62 S CB -1.040 62.198 63.200 0.064 0.000 0.950 62 S HN 0.081 nan 8.310 nan 0.000 0.440 63 L N 1.711 122.957 121.223 0.038 0.000 2.492 63 L HA 0.131 4.471 4.340 0.000 0.000 0.223 63 L C 2.275 179.128 176.870 -0.028 0.000 1.132 63 L CA 0.889 55.737 54.840 0.013 0.000 0.850 63 L CB -1.129 40.944 42.059 0.024 0.000 0.966 63 L HN 0.404 nan 8.230 nan 0.000 0.454 64 K N 0.772 121.152 120.400 -0.034 0.000 2.097 64 K HA -0.272 4.048 4.320 0.000 0.000 0.214 64 K C 1.918 178.370 176.600 -0.247 0.000 1.052 64 K CA 2.443 58.641 56.287 -0.148 0.000 0.932 64 K CB 0.107 32.553 32.500 -0.089 0.000 0.716 64 K HN 0.298 nan 8.250 nan 0.000 0.455 65 S N 0.396 116.012 115.700 -0.141 0.000 2.442 65 S HA -0.105 4.365 4.470 0.000 0.000 0.236 65 S C 1.546 176.073 174.600 -0.122 0.000 1.007 65 S CA 1.367 59.493 58.200 -0.124 0.000 0.965 65 S CB -0.193 62.964 63.200 -0.071 0.000 0.773 65 S HN 0.430 nan 8.310 nan 0.000 0.504 66 R N 0.088 120.520 120.500 -0.113 0.000 2.365 66 R HA 0.375 4.715 4.340 0.000 0.000 0.223 66 R C -0.264 175.972 176.300 -0.108 0.000 0.899 66 R CA -0.006 56.038 56.100 -0.093 0.000 1.059 66 R CB 0.108 30.372 30.300 -0.060 0.000 1.086 66 R HN 0.299 nan 8.270 nan 0.000 0.522 67 L N 1.076 122.212 121.223 -0.146 0.000 2.325 67 L HA 0.438 4.778 4.340 0.000 0.000 0.279 67 L C -0.109 176.752 176.870 -0.014 0.000 1.054 67 L CA -0.617 54.186 54.840 -0.062 0.000 0.804 67 L CB 1.281 43.378 42.059 0.064 0.000 1.200 67 L HN -0.119 nan 8.230 nan 0.000 0.436 68 K N 4.224 124.667 120.400 0.072 0.000 2.668 68 K HA 0.478 4.798 4.320 0.000 0.000 0.246 68 K C -1.099 175.580 176.600 0.133 0.000 0.976 68 K CA -0.429 55.938 56.287 0.133 0.000 0.902 68 K CB 1.179 33.695 32.500 0.026 0.000 1.172 68 K HN 0.533 nan 8.250 nan 0.000 0.452 69 I N 0.812 121.498 120.570 0.193 0.000 2.834 69 I HA 0.446 4.616 4.170 0.000 0.000 0.305 69 I C 0.042 176.252 176.117 0.156 0.000 1.008 69 I CA -0.596 60.784 61.300 0.132 0.000 1.273 69 I CB 1.637 39.668 38.000 0.052 0.000 1.432 69 I HN 0.437 nan 8.210 nan 0.000 0.557 70 S N 1.587 117.418 115.700 0.219 0.000 2.567 70 S HA 0.516 4.986 4.470 0.000 0.000 0.270 70 S C -1.178 173.607 174.600 0.310 0.000 1.152 70 S CA -1.166 57.188 58.200 0.257 0.000 0.835 70 S CB 2.069 65.454 63.200 0.310 0.000 1.115 70 S HN 0.523 nan 8.310 nan 0.000 0.459 71 K N 0.603 121.161 120.400 0.263 0.000 2.444 71 K HA 0.720 5.040 4.320 0.000 0.000 0.252 71 K C -1.810 174.946 176.600 0.259 0.000 0.993 71 K CA -0.924 55.491 56.287 0.213 0.000 0.847 71 K CB 1.637 34.227 32.500 0.150 0.000 1.340 71 K HN 0.526 nan 8.250 nan 0.000 0.446 72 D N 0.586 121.113 120.400 0.213 0.000 2.319 72 D HA 0.134 4.774 4.640 0.000 0.000 0.237 72 D C -0.078 176.287 176.300 0.108 0.000 1.353 72 D CA -0.334 53.774 54.000 0.180 0.000 0.992 72 D CB 1.189 42.135 40.800 0.243 0.000 1.368 72 D HN 0.484 nan 8.370 nan 0.000 0.564 73 T N 0.216 114.836 114.554 0.110 0.000 2.867 73 T HA -0.112 4.238 4.350 0.000 0.000 0.268 73 T C 1.830 176.535 174.700 0.009 0.000 1.057 73 T CA 1.300 63.458 62.100 0.096 0.000 1.136 73 T CB -0.122 68.820 68.868 0.124 0.000 0.874 73 T HN 0.444 nan 8.240 nan 0.000 0.466 74 S N 1.549 117.256 115.700 0.011 0.000 2.595 74 S HA 0.004 4.474 4.470 0.000 0.000 0.235 74 S C 1.260 175.824 174.600 -0.061 0.000 0.974 74 S CA 0.658 58.845 58.200 -0.020 0.000 0.942 74 S CB -0.372 62.829 63.200 0.002 0.000 0.766 74 S HN 0.467 nan 8.310 nan 0.000 0.536 75 N N 1.228 119.878 118.700 -0.084 0.000 2.159 75 N HA 0.279 5.019 4.740 0.000 0.000 0.217 75 N C -0.843 174.492 175.510 -0.291 0.000 1.223 75 N CA -0.234 52.736 53.050 -0.133 0.000 0.896 75 N CB 0.100 38.553 38.487 -0.056 0.000 1.064 75 N HN 0.443 nan 8.380 nan 0.000 0.518 76 N N 0.986 119.442 118.700 -0.407 0.000 2.708 76 N HA -0.197 4.543 4.740 0.000 0.000 0.255 76 N C -1.395 173.598 175.510 -0.861 0.000 1.046 76 N CA 0.388 52.829 53.050 -1.015 0.000 0.715 76 N CB -0.648 37.128 38.487 -1.184 0.000 0.895 76 N HN 0.364 nan 8.380 nan 0.000 0.545 77 Q N 0.291 119.913 119.800 -0.297 0.000 2.285 77 Q HA 0.550 4.890 4.340 0.000 0.000 0.269 77 Q C -0.918 174.961 176.000 -0.203 0.000 1.030 77 Q CA -0.728 54.906 55.803 -0.281 0.000 0.788 77 Q CB 2.849 31.274 28.738 -0.520 0.000 1.266 77 Q HN 0.022 nan 8.270 nan 0.000 0.438 78 V N 3.068 122.903 119.914 -0.132 0.000 2.547 78 V HA 0.563 4.683 4.120 0.000 0.000 0.299 78 V C -0.759 175.242 176.094 -0.157 0.000 1.040 78 V CA -0.417 61.844 62.300 -0.066 0.000 0.913 78 V CB 0.880 32.712 31.823 0.016 0.000 0.992 78 V HN 0.559 nan 8.190 nan 0.000 0.449 79 F N 4.008 124.131 119.950 0.289 0.000 2.579 79 F HA 0.812 5.339 4.527 -0.000 0.000 0.324 79 F C -0.303 175.544 175.800 0.078 0.000 1.058 79 F CA -0.860 57.264 58.000 0.207 0.000 0.944 79 F CB 1.889 40.936 39.000 0.079 0.000 1.245 79 F HN 0.297 nan 8.300 nan 0.000 0.477 80 L N 2.233 123.415 121.223 -0.068 0.000 2.434 80 L HA 0.629 4.969 4.340 0.000 0.000 0.260 80 L C -1.367 175.309 176.870 -0.323 0.000 0.983 80 L CA -0.525 54.070 54.840 -0.409 0.000 0.820 80 L CB 2.088 43.446 42.059 -1.170 0.000 1.361 80 L HN 0.665 nan 8.230 nan 0.000 0.410 81 K N 3.633 123.896 120.400 -0.227 0.000 2.464 81 K HA 0.891 5.211 4.320 0.000 0.000 0.253 81 K C -1.995 174.506 176.600 -0.166 0.000 0.933 81 K CA -0.623 55.553 56.287 -0.183 0.000 0.801 81 K CB 2.165 34.594 32.500 -0.118 0.000 1.271 81 K HN 0.642 nan 8.250 nan 0.000 0.430 82 V N -0.173 119.726 119.914 -0.026 0.000 3.106 82 V HA 0.491 4.611 4.120 0.000 0.000 0.280 82 V C -1.783 174.311 176.094 -0.001 0.000 1.525 82 V CA -1.006 61.287 62.300 -0.011 0.000 0.999 82 V CB 1.566 33.381 31.823 -0.014 0.000 1.186 82 V HN 0.999 nan 8.190 nan 0.000 0.448 83 D N 0.516 120.924 120.400 0.012 0.000 2.531 83 D HA 0.350 4.990 4.640 0.000 0.000 0.244 83 D C 0.579 176.895 176.300 0.028 0.000 1.090 83 D CA 0.103 54.111 54.000 0.012 0.000 0.989 83 D CB 2.104 42.910 40.800 0.009 0.000 1.433 83 D HN 0.456 nan 8.370 nan 0.000 0.492 84 T N 0.354 114.923 114.554 0.024 0.000 2.802 84 T HA -0.155 4.195 4.350 0.000 0.000 0.269 84 T C 1.727 176.458 174.700 0.050 0.000 1.062 84 T CA 2.087 64.208 62.100 0.036 0.000 1.133 84 T CB -0.409 68.469 68.868 0.017 0.000 0.852 84 T HN 0.607 nan 8.240 nan 0.000 0.485 85 A N 1.396 124.243 122.820 0.045 0.000 2.067 85 A HA -0.084 4.236 4.320 0.000 0.000 0.219 85 A C 1.875 179.503 177.584 0.073 0.000 1.158 85 A CA 1.220 53.289 52.037 0.052 0.000 0.661 85 A CB -0.257 18.770 19.000 0.043 0.000 0.801 85 A HN 0.363 nan 8.150 nan 0.000 0.452 86 D N 0.059 120.514 120.400 0.093 0.000 2.363 86 D HA -0.003 4.637 4.640 0.000 0.000 0.220 86 D C 0.082 176.498 176.300 0.192 0.000 0.994 86 D CA 0.570 54.663 54.000 0.155 0.000 0.890 86 D CB -0.339 40.546 40.800 0.143 0.000 0.906 86 D HN 0.220 nan 8.370 nan 0.000 0.530 87 T N 1.460 116.096 114.554 0.137 0.000 2.784 87 T HA 0.437 4.787 4.350 0.000 0.000 0.291 87 T C 0.250 175.008 174.700 0.095 0.000 0.942 87 T CA -0.009 62.176 62.100 0.142 0.000 1.161 87 T CB 0.794 69.738 68.868 0.127 0.000 0.885 87 T HN 0.133 nan 8.240 nan 0.000 0.534 88 A N 3.356 126.224 122.820 0.079 0.000 2.511 88 A HA 0.699 5.019 4.320 0.000 0.000 0.293 88 A C -0.445 177.073 177.584 -0.110 0.000 1.098 88 A CA -1.002 50.995 52.037 -0.067 0.000 0.643 88 A CB 0.991 19.848 19.000 -0.239 0.000 1.302 88 A HN 0.527 nan 8.150 nan 0.000 0.446 89 T N 1.307 115.761 114.554 -0.165 0.000 2.767 89 T HA 0.567 4.917 4.350 0.000 0.000 0.284 89 T C -1.183 173.272 174.700 -0.408 0.000 0.973 89 T CA 0.394 62.381 62.100 -0.188 0.000 0.996 89 T CB 0.041 68.816 68.868 -0.155 0.000 0.927 89 T HN 0.324 nan 8.240 nan 0.000 0.456 90 Y N 2.245 122.493 120.300 -0.086 0.000 2.313 90 Y HA 0.473 5.023 4.550 0.000 0.000 0.332 90 Y C -0.191 175.712 175.900 0.006 0.000 1.071 90 Y CA -0.610 57.536 58.100 0.077 0.000 1.169 90 Y CB 0.703 39.251 38.460 0.148 0.000 1.192 90 Y HN 0.568 nan 8.280 nan 0.000 0.487 91 Y N 0.937 121.478 120.300 0.401 0.000 2.524 91 Y HA 0.508 5.058 4.550 0.000 0.000 0.344 91 Y C -0.409 175.457 175.900 -0.058 0.000 1.012 91 Y CA -1.221 57.007 58.100 0.213 0.000 1.068 91 Y CB 1.734 40.324 38.460 0.217 0.000 1.249 91 Y HN 0.588 nan 8.280 nan 0.000 0.468 92 c N 3.377 121.881 118.600 -0.161 0.000 2.322 92 c HA 0.900 5.470 4.570 0.000 0.000 0.324 92 c C -1.046 172.786 174.090 -0.431 0.000 1.284 92 c CA -0.433 55.490 56.329 -0.677 0.000 1.606 92 c CB -0.838 41.277 42.510 -0.658 0.000 2.251 92 c HN 0.581 nan 8.230 nan 0.000 0.502 93 V N 6.749 126.345 119.914 -0.529 0.000 2.577 93 V HA 0.382 4.502 4.120 0.000 0.000 0.303 93 V C -0.251 175.583 176.094 -0.434 0.000 1.042 93 V CA -0.472 61.497 62.300 -0.552 0.000 0.872 93 V CB 1.544 32.861 31.823 -0.845 0.000 0.998 93 V HN 0.882 nan 8.190 nan 0.000 0.423 94 Q N 2.393 121.962 119.800 -0.385 0.000 2.313 94 Q HA 0.195 4.535 4.340 0.000 0.000 0.266 94 Q C 0.611 176.336 176.000 -0.459 0.000 0.989 94 Q CA 0.385 55.897 55.803 -0.485 0.000 0.890 94 Q CB 0.456 28.855 28.738 -0.564 0.000 1.200 94 Q HN 0.861 nan 8.270 nan 0.000 0.396 95 E N 1.870 121.850 120.200 -0.366 0.000 3.426 95 E HA -0.317 4.033 4.350 0.000 0.000 0.291 95 E C 0.435 176.980 176.600 -0.092 0.000 0.898 95 E CA 0.512 56.780 56.400 -0.219 0.000 0.970 95 E CB -1.110 28.315 29.700 -0.458 0.000 1.489 95 E HN 1.160 nan 8.360 nan 0.000 0.461 96 G N -1.045 107.702 108.800 -0.088 0.000 2.136 96 G HA2 -0.312 3.648 3.960 0.000 0.000 0.242 96 G HA3 -0.312 3.648 3.960 0.000 0.000 0.242 96 G C -0.200 174.767 174.900 0.112 0.000 0.989 96 G CA 1.193 46.313 45.100 0.032 0.000 0.682 96 G HN 0.834 nan 8.290 nan 0.000 0.522 102 Y N 1.053 121.268 120.300 -0.142 0.000 2.346 102 Y HA 0.451 5.001 4.550 0.000 0.000 0.332 102 Y C -1.431 174.438 175.900 -0.052 0.000 0.985 102 Y CA -0.718 57.372 58.100 -0.017 0.000 1.112 102 Y CB 1.183 39.598 38.460 -0.075 0.000 1.170 102 Y HN -0.005 nan 8.280 nan 0.000 0.447 103 W N 4.423 125.638 121.300 -0.142 0.000 2.469 103 W HA 0.621 5.281 4.660 0.000 0.000 0.320 103 W C 0.642 177.217 176.519 0.093 0.000 1.086 103 W CA -0.395 56.925 57.345 -0.042 0.000 1.211 103 W CB 1.469 30.838 29.460 -0.151 0.000 1.298 103 W HN 0.758 nan 8.180 nan 0.000 0.525 104 G N 1.286 110.263 108.800 0.295 0.000 2.525 104 G HA2 -0.001 3.959 3.960 0.000 0.000 0.276 104 G HA3 -0.001 3.959 3.960 0.000 0.000 0.276 104 G C 0.622 175.758 174.900 0.395 0.000 1.388 104 G CA -0.163 45.120 45.100 0.304 0.000 1.050 104 G HN 0.459 nan 8.290 nan 0.000 0.520 105 Q N -0.451 119.533 119.800 0.307 0.000 2.096 105 Q HA 0.208 4.548 4.340 0.000 0.000 0.197 105 Q C 1.297 177.489 176.000 0.320 0.000 0.964 105 Q CA 1.262 57.234 55.803 0.282 0.000 0.838 105 Q CB -0.138 28.702 28.738 0.170 0.000 0.906 105 Q HN 1.104 nan 8.270 nan 0.000 0.444 106 G N -0.073 108.802 108.800 0.125 0.000 2.515 106 G HA2 -0.088 3.872 3.960 0.000 0.000 0.686 106 G HA3 -0.088 3.872 3.960 0.000 0.000 0.686 106 G C -1.028 173.817 174.900 -0.092 0.000 1.274 106 G CA -0.234 44.670 45.100 -0.327 0.000 0.874 106 G HN 0.118 nan 8.290 nan 0.000 0.631 107 T N -0.225 114.287 114.554 -0.071 0.000 3.032 107 T HA 0.653 5.003 4.350 0.000 0.000 0.312 107 T C 0.061 174.802 174.700 0.069 0.000 1.078 107 T CA 0.378 62.503 62.100 0.041 0.000 1.028 107 T CB 1.069 70.002 68.868 0.109 0.000 1.091 107 T HN 1.273 nan 8.240 nan 0.000 0.457 108 S N 2.906 118.639 115.700 0.056 0.000 2.499 108 S HA 0.525 4.995 4.470 0.000 0.000 0.275 108 S C 0.338 175.012 174.600 0.124 0.000 1.257 108 S CA -0.722 57.526 58.200 0.080 0.000 1.050 108 S CB 0.877 64.104 63.200 0.045 0.000 0.937 108 S HN 0.841 nan 8.310 nan 0.000 0.490 109 V N 1.693 121.728 119.914 0.201 0.000 2.769 109 V HA 0.857 4.977 4.120 0.000 0.000 0.312 109 V C -0.435 175.751 176.094 0.154 0.000 1.058 109 V CA -0.384 62.002 62.300 0.145 0.000 0.952 109 V CB 2.018 33.891 31.823 0.084 0.000 1.019 109 V HN 0.708 nan 8.190 nan 0.000 0.445 110 T N 4.308 118.941 114.554 0.132 0.000 2.890 110 T HA 0.542 4.892 4.350 0.000 0.000 0.295 110 T C -0.518 174.281 174.700 0.164 0.000 0.993 110 T CA -0.323 61.874 62.100 0.162 0.000 0.979 110 T CB 1.114 70.078 68.868 0.161 0.000 0.967 110 T HN 1.262 nan 8.240 nan 0.000 0.441 111 V N 1.391 121.390 119.914 0.140 0.000 2.350 111 V HA 0.919 5.039 4.120 0.000 0.000 0.276 111 V C 0.065 176.214 176.094 0.092 0.000 1.028 111 V CA -0.501 61.860 62.300 0.101 0.000 0.860 111 V CB 1.061 32.921 31.823 0.062 0.000 0.990 111 V HN 0.783 nan 8.190 nan 0.000 0.453 112 S N 2.676 118.422 115.700 0.076 0.000 2.579 112 S HA 0.609 5.079 4.470 0.000 0.000 0.272 112 S C 0.717 175.260 174.600 -0.095 0.000 1.141 112 S CA 0.113 58.295 58.200 -0.029 0.000 0.843 112 S CB 2.349 65.514 63.200 -0.059 0.000 1.122 112 S HN 1.090 nan 8.310 nan 0.000 0.468 113 S N 1.534 117.134 115.700 -0.168 0.000 2.503 113 S HA 0.425 4.895 4.470 0.000 0.000 0.215 113 S C 0.910 175.358 174.600 -0.255 0.000 1.003 113 S CA 0.197 58.302 58.200 -0.159 0.000 0.910 113 S CB -0.197 62.933 63.200 -0.116 0.000 0.790 113 S HN 1.054 nan 8.310 nan 0.000 0.514 114 A N 2.816 125.348 122.820 -0.480 0.000 2.466 114 A HA 0.404 4.724 4.320 0.000 0.000 0.238 114 A C 0.496 177.769 177.584 -0.519 0.000 1.074 114 A CA -0.296 51.373 52.037 -0.613 0.000 0.774 114 A CB 0.121 18.446 19.000 -1.125 0.000 1.015 114 A HN 0.630 nan 8.150 nan 0.000 0.498 115 K N 0.188 120.450 120.400 -0.229 0.000 2.303 115 K HA 0.617 4.937 4.320 0.000 0.000 0.233 115 K C -0.701 176.000 176.600 0.167 0.000 1.046 115 K CA -0.704 55.576 56.287 -0.011 0.000 0.895 115 K CB 0.444 32.947 32.500 0.006 0.000 1.220 115 K HN 0.365 nan 8.250 nan 0.000 0.470 116 T N 1.995 116.700 114.554 0.252 0.000 2.765 116 T HA 0.087 4.437 4.350 0.000 0.000 0.284 116 T C -0.659 174.188 174.700 0.246 0.000 0.946 116 T CA 0.100 62.394 62.100 0.324 0.000 1.185 116 T CB -0.164 68.844 68.868 0.233 0.000 0.887 116 T HN 0.451 nan 8.240 nan 0.000 0.532 117 T N 3.265 117.996 114.554 0.294 0.000 2.812 117 T HA 0.622 4.972 4.350 0.000 0.000 0.282 117 T C 0.217 175.009 174.700 0.152 0.000 0.990 117 T CA -0.687 61.523 62.100 0.184 0.000 0.960 117 T CB 1.441 70.402 68.868 0.155 0.000 0.948 117 T HN 0.690 nan 8.240 nan 0.000 0.438 118 A N 5.208 128.088 122.820 0.100 0.000 2.302 118 A HA 0.800 5.120 4.320 0.000 0.000 0.285 118 A C -2.192 175.359 177.584 -0.054 0.000 1.105 118 A CA -1.444 50.608 52.037 0.025 0.000 0.816 118 A CB 0.060 19.109 19.000 0.082 0.000 1.067 118 A HN 0.563 nan 8.150 nan 0.000 0.489 119 P HA 0.376 nan 4.420 nan 0.000 0.280 119 P C -0.600 176.621 177.300 -0.133 0.000 1.272 119 P CA -0.455 62.583 63.100 -0.103 0.000 0.819 119 P CB 1.342 32.903 31.700 -0.231 0.000 1.122 120 S N -0.284 115.312 115.700 -0.174 0.000 2.451 120 S HA 0.409 4.879 4.470 0.000 0.000 0.301 120 S C -0.276 173.996 174.600 -0.548 0.000 1.116 120 S CA -0.549 57.426 58.200 -0.375 0.000 1.093 120 S CB 0.598 63.556 63.200 -0.404 0.000 1.017 120 S HN 0.177 nan 8.310 nan 0.000 0.482 121 V N 4.937 124.525 119.914 -0.543 0.000 2.384 121 V HA 0.485 4.605 4.120 0.000 0.000 0.287 121 V C -1.439 174.404 176.094 -0.419 0.000 1.020 121 V CA -0.555 61.507 62.300 -0.397 0.000 0.850 121 V CB 0.796 32.479 31.823 -0.233 0.000 0.987 121 V HN 0.788 nan 8.190 nan 0.000 0.436 122 Y N 5.041 125.342 120.300 0.002 0.000 2.391 122 Y HA 0.542 5.092 4.550 0.000 0.000 0.341 122 Y C -2.396 173.519 175.900 0.024 0.000 0.965 122 Y CA -3.286 54.824 58.100 0.016 0.000 1.067 122 Y CB 1.907 40.382 38.460 0.025 0.000 1.199 122 Y HN 0.467 nan 8.280 nan 0.000 0.450 123 P HA 0.177 nan 4.420 nan 0.000 0.268 123 P C -0.861 176.523 177.300 0.140 0.000 1.205 123 P CA 0.035 63.223 63.100 0.146 0.000 0.771 123 P CB 0.729 32.511 31.700 0.136 0.000 0.858 124 L N 1.941 123.237 121.223 0.122 0.000 2.345 124 L HA 0.612 4.952 4.340 0.000 0.000 0.274 124 L C 0.292 177.177 176.870 0.026 0.000 0.999 124 L CA -0.729 54.159 54.840 0.079 0.000 0.849 124 L CB 1.316 43.426 42.059 0.085 0.000 1.220 124 L HN 0.380 nan 8.230 nan 0.000 0.422 125 A N 4.930 127.767 122.820 0.029 0.000 2.282 125 A HA 0.920 5.240 4.320 0.000 0.000 0.319 125 A C -2.391 175.194 177.584 0.001 0.000 1.121 125 A CA -1.330 50.708 52.037 0.001 0.000 0.836 125 A CB 0.516 19.599 19.000 0.138 0.000 1.146 125 A HN 0.419 nan 8.150 nan 0.000 0.494 126 P HA 0.349 nan 4.420 nan 0.000 0.293 126 P C 0.515 177.861 177.300 0.077 0.000 1.298 126 P CA -0.094 63.025 63.100 0.032 0.000 0.757 126 P CB 0.315 32.041 31.700 0.042 0.000 1.262 127 V N -5.124 114.829 119.914 0.066 0.000 3.604 127 V HA 0.286 4.406 4.120 0.000 0.000 0.277 127 V C -0.071 176.061 176.094 0.062 0.000 1.399 127 V CA -0.403 61.934 62.300 0.062 0.000 1.034 127 V CB -1.020 30.826 31.823 0.039 0.000 0.824 127 V HN 0.652 nan 8.190 nan 0.000 0.439 128 C N 0.850 120.191 119.300 0.070 0.000 0.173 128 C HA 0.357 4.817 4.460 0.000 0.000 0.019 128 C C 0.638 175.656 174.990 0.046 0.000 0.172 128 C CA -0.278 58.781 59.018 0.067 0.000 0.510 128 C CB -1.281 26.501 27.740 0.069 0.000 3.211 128 C HN 1.401 nan 8.230 nan 0.000 1.117 129 G N 3.828 112.656 108.800 0.048 0.000 3.747 129 G HA2 0.451 4.411 3.960 0.000 0.000 0.289 129 G HA3 0.451 4.411 3.960 0.000 0.000 0.289 129 G C -0.589 174.334 174.900 0.038 0.000 3.650 129 G CA 0.479 45.600 45.100 0.036 0.000 0.560 129 G HN 1.123 nan 8.290 nan 0.000 0.267 134 T N 1.424 115.985 114.554 0.012 0.000 3.716 134 T HA 0.047 4.397 4.350 0.000 0.000 0.395 134 T C 1.046 175.751 174.700 0.008 0.000 0.763 134 T CA 1.471 63.576 62.100 0.008 0.000 2.091 134 T CB -1.719 67.152 68.868 0.006 0.000 1.750 134 T HN 2.144 nan 8.240 nan 0.000 0.788 135 G N 0.631 109.436 108.800 0.009 0.000 2.196 135 G HA2 -0.252 3.708 3.960 0.000 0.000 0.268 135 G HA3 -0.252 3.708 3.960 0.000 0.000 0.268 135 G C 0.445 175.353 174.900 0.012 0.000 0.975 135 G CA 0.571 45.676 45.100 0.009 0.000 0.648 135 G HN 1.933 nan 8.290 nan 0.000 0.538 136 S N -0.815 114.895 115.700 0.016 0.000 3.356 136 S HA -0.110 4.360 4.470 0.000 0.000 0.376 136 S C 0.549 175.165 174.600 0.026 0.000 0.924 136 S CA 1.080 59.295 58.200 0.024 0.000 1.316 136 S CB -1.085 62.130 63.200 0.024 0.000 0.922 136 S HN 1.540 nan 8.310 nan 0.000 0.553 137 S N 0.751 116.463 115.700 0.020 0.000 2.500 137 S HA 0.736 5.206 4.470 0.000 0.000 0.301 137 S C 0.199 174.807 174.600 0.014 0.000 1.092 137 S CA -0.676 57.532 58.200 0.013 0.000 1.030 137 S CB 2.008 65.208 63.200 0.000 0.000 1.031 137 S HN 0.688 nan 8.310 nan 0.000 0.483 138 V N 0.200 120.119 119.914 0.009 0.000 2.815 138 V HA 0.814 4.934 4.120 0.000 0.000 0.314 138 V C -0.274 175.769 176.094 -0.086 0.000 1.064 138 V CA -0.621 61.671 62.300 -0.014 0.000 0.952 138 V CB 1.620 33.465 31.823 0.036 0.000 1.020 138 V HN 0.726 nan 8.190 nan 0.000 0.439 139 T N 4.831 119.319 114.554 -0.109 0.000 2.797 139 T HA 0.767 5.117 4.350 0.000 0.000 0.279 139 T C -0.426 174.144 174.700 -0.216 0.000 0.991 139 T CA -0.251 61.764 62.100 -0.142 0.000 0.979 139 T CB 1.038 69.861 68.868 -0.076 0.000 0.943 139 T HN 0.638 nan 8.240 nan 0.000 0.444 140 L N 1.632 122.676 121.223 -0.297 0.000 2.323 140 L HA 0.933 5.273 4.340 0.000 0.000 0.265 140 L C 0.568 177.353 176.870 -0.141 0.000 1.012 140 L CA -0.999 53.651 54.840 -0.318 0.000 0.820 140 L CB 2.202 43.944 42.059 -0.528 0.000 1.334 140 L HN 0.781 nan 8.230 nan 0.000 0.427 141 G N -0.761 108.069 108.800 0.050 0.000 2.733 141 G HA2 0.609 4.569 3.960 0.000 0.000 0.288 141 G HA3 0.609 4.569 3.960 0.000 0.000 0.288 141 G C -2.134 172.988 174.900 0.371 0.000 1.373 141 G CA -0.422 44.818 45.100 0.234 0.000 0.895 141 G HN 0.603 nan 8.290 nan 0.000 0.479 142 c N 0.199 119.006 118.600 0.345 0.000 2.551 142 c HA 0.686 5.256 4.570 0.000 0.000 0.332 142 c C -1.033 173.143 174.090 0.144 0.000 1.139 142 c CA -0.679 55.754 56.329 0.174 0.000 1.328 142 c CB 0.344 42.853 42.510 -0.001 0.000 1.903 142 c HN 0.773 nan 8.230 nan 0.000 0.459 143 L N 6.553 127.855 121.223 0.131 0.000 2.313 143 L HA 0.797 5.137 4.340 0.000 0.000 0.283 143 L C -0.776 176.125 176.870 0.051 0.000 1.013 143 L CA 0.031 54.955 54.840 0.139 0.000 0.816 143 L CB 1.695 43.885 42.059 0.218 0.000 1.236 143 L HN 0.478 nan 8.230 nan 0.000 0.419 144 V N 5.956 125.897 119.914 0.045 0.000 2.304 144 V HA 0.497 4.617 4.120 0.000 0.000 0.278 144 V C -0.300 175.852 176.094 0.097 0.000 1.018 144 V CA -0.637 61.644 62.300 -0.031 0.000 0.814 144 V CB 0.899 32.671 31.823 -0.085 0.000 1.021 144 V HN 0.839 nan 8.190 nan 0.000 0.440 145 K N 2.668 123.105 120.400 0.063 0.000 2.426 145 K HA 0.820 5.140 4.320 0.000 0.000 0.251 145 K C 0.201 176.893 176.600 0.153 0.000 0.941 145 K CA -0.273 56.115 56.287 0.169 0.000 0.808 145 K CB 2.330 34.929 32.500 0.166 0.000 1.265 145 K HN 0.989 nan 8.250 nan 0.000 0.432 146 G N 2.121 111.016 108.800 0.157 0.000 2.452 146 G HA2 -0.215 3.745 3.960 0.000 0.000 0.275 146 G HA3 -0.215 3.745 3.960 0.000 0.000 0.275 146 G C -0.925 174.047 174.900 0.121 0.000 1.131 146 G CA 0.444 45.595 45.100 0.085 0.000 1.031 146 G HN 0.795 nan 8.290 nan 0.000 0.511 147 Y N -1.638 118.689 120.300 0.046 0.000 2.598 147 Y HA 0.904 5.454 4.550 0.000 0.000 0.340 147 Y C -0.581 175.458 175.900 0.233 0.000 1.038 147 Y CA -3.343 54.743 58.100 -0.023 0.000 1.100 147 Y CB 1.590 39.866 38.460 -0.307 0.000 1.281 147 Y HN 0.593 nan 8.280 nan 0.000 0.488 148 F N 3.076 123.130 119.950 0.173 0.000 2.635 148 F HA 0.671 5.198 4.527 0.000 0.000 0.314 148 F C -3.114 172.917 175.800 0.385 0.000 1.119 148 F CA -2.031 56.116 58.000 0.245 0.000 1.000 148 F CB 2.407 41.481 39.000 0.123 0.000 1.278 148 F HN 0.464 nan 8.300 nan 0.000 0.446 149 P HA 0.247 nan 4.420 nan 0.000 0.301 149 P C -1.069 176.156 177.300 -0.125 0.000 1.309 149 P CA -0.318 62.293 63.100 -0.814 0.000 0.782 149 P CB 1.238 32.423 31.700 -0.859 0.000 1.282 150 E N 0.373 120.386 120.200 -0.312 0.000 2.404 150 E HA 0.202 4.552 4.350 0.000 0.000 0.261 150 E C -1.612 174.942 176.600 -0.077 0.000 1.074 150 E CA -0.746 55.553 56.400 -0.169 0.000 0.917 150 E CB -0.024 29.437 29.700 -0.397 0.000 0.965 150 E HN 0.463 nan 8.360 nan 0.000 0.433 151 P HA 0.389 nan 4.420 nan 0.000 0.309 151 P C -0.935 176.386 177.300 0.034 0.000 1.302 151 P CA -0.556 62.554 63.100 0.016 0.000 0.835 151 P CB 1.347 33.027 31.700 -0.034 0.000 1.324 152 V N -4.472 115.399 119.914 -0.072 0.000 3.126 152 V HA 0.783 4.903 4.120 0.000 0.000 0.314 152 V C -0.494 175.530 176.094 -0.118 0.000 1.138 152 V CA -0.613 61.588 62.300 -0.165 0.000 1.034 152 V CB 1.394 32.965 31.823 -0.420 0.000 1.075 152 V HN 0.535 nan 8.190 nan 0.000 0.442 153 T N 3.140 117.622 114.554 -0.119 0.000 2.892 153 T HA 0.594 4.944 4.350 0.000 0.000 0.311 153 T C -0.531 174.097 174.700 -0.120 0.000 1.033 153 T CA -0.057 61.987 62.100 -0.094 0.000 0.991 153 T CB 0.834 69.655 68.868 -0.077 0.000 0.981 153 T HN 0.769 nan 8.240 nan 0.000 0.457 163 S N -0.265 115.458 115.700 0.038 0.000 3.419 163 S HA -0.182 4.288 4.470 0.000 0.000 0.350 163 S C 1.272 175.888 174.600 0.026 0.000 1.128 163 S CA 1.767 59.977 58.200 0.017 0.000 0.999 163 S CB -1.404 61.804 63.200 0.014 0.000 0.923 163 S HN 1.143 nan 8.310 nan 0.000 0.522 164 G N -1.106 107.723 108.800 0.048 0.000 2.175 164 G HA2 -0.305 3.655 3.960 0.000 0.000 0.244 164 G HA3 -0.305 3.655 3.960 0.000 0.000 0.244 164 G C 0.726 175.654 174.900 0.048 0.000 0.982 164 G CA 0.603 45.730 45.100 0.045 0.000 0.641 164 G HN 0.821 nan 8.290 nan 0.000 0.527 165 S N -0.480 115.254 115.700 0.057 0.000 2.425 165 S HA 0.291 4.761 4.470 0.000 0.000 0.225 165 S C 1.088 175.720 174.600 0.053 0.000 1.024 165 S CA 0.186 58.415 58.200 0.048 0.000 0.951 165 S CB 0.147 63.376 63.200 0.049 0.000 0.796 165 S HN 0.425 nan 8.310 nan 0.000 0.498 166 L N 1.879 123.155 121.223 0.088 0.000 2.278 166 L HA 0.298 4.638 4.340 0.000 0.000 0.287 166 L C 0.958 177.858 176.870 0.051 0.000 1.072 166 L CA -0.117 54.759 54.840 0.061 0.000 0.819 166 L CB 1.355 43.460 42.059 0.076 0.000 1.176 166 L HN 0.181 nan 8.230 nan 0.000 0.435 167 S N 0.710 116.410 115.700 0.000 0.000 2.727 167 S HA 0.150 4.620 4.470 0.000 0.000 0.249 167 S C 0.590 175.151 174.600 -0.066 0.000 1.079 167 S CA -0.197 57.992 58.200 -0.017 0.000 0.912 167 S CB 0.558 63.752 63.200 -0.010 0.000 0.861 167 S HN 0.618 nan 8.310 nan 0.000 0.484 168 S N 1.329 116.984 115.700 -0.074 0.000 2.554 168 S HA 0.731 5.201 4.470 0.000 0.000 0.278 168 S C 0.378 174.899 174.600 -0.132 0.000 1.242 168 S CA -0.033 58.107 58.200 -0.099 0.000 1.051 168 S CB 1.048 64.207 63.200 -0.069 0.000 0.986 168 S HN 1.007 nan 8.310 nan 0.000 0.502 172 H N 0.604 119.574 119.070 -0.167 0.000 3.275 172 H HA 0.537 5.093 4.556 0.000 0.000 0.326 172 H C -0.640 174.427 175.328 -0.436 0.000 1.096 172 H CA -0.272 55.553 56.048 -0.372 0.000 1.579 172 H CB 1.791 31.222 29.762 -0.551 0.000 1.834 172 H HN 0.634 nan 8.280 nan 0.000 0.510 173 T N 4.079 118.517 114.554 -0.194 0.000 2.767 173 T HA 0.325 4.675 4.350 0.000 0.000 0.288 173 T C -0.164 174.450 174.700 -0.143 0.000 0.963 173 T CA -0.476 61.591 62.100 -0.056 0.000 1.019 173 T CB 0.271 69.162 68.868 0.039 0.000 0.923 173 T HN 0.179 nan 8.240 nan 0.000 0.468 174 F N 3.897 123.919 119.950 0.119 0.000 2.379 174 F HA 0.416 4.943 4.527 0.000 0.000 0.332 174 F C -1.589 174.264 175.800 0.089 0.000 1.096 174 F CA -2.626 55.432 58.000 0.097 0.000 1.105 174 F CB 0.291 39.342 39.000 0.086 0.000 1.189 174 F HN 0.329 nan 8.300 nan 0.000 0.515 175 P HA 0.065 nan 4.420 nan 0.000 0.265 175 P C -0.759 176.653 177.300 0.188 0.000 1.187 175 P CA -0.235 62.970 63.100 0.175 0.000 0.766 175 P CB 0.361 32.144 31.700 0.139 0.000 0.820 176 A N 2.909 125.829 122.820 0.166 0.000 2.462 176 A HA 0.429 4.749 4.320 0.000 0.000 0.243 176 A C 0.429 178.149 177.584 0.226 0.000 1.076 176 A CA -0.151 52.008 52.037 0.205 0.000 0.773 176 A CB -0.168 18.924 19.000 0.155 0.000 1.010 176 A HN 0.480 nan 8.150 nan 0.000 0.493 177 V N 0.801 120.849 119.914 0.224 0.000 2.914 177 V HA 0.701 4.821 4.120 0.000 0.000 0.314 177 V C -0.307 175.848 176.094 0.101 0.000 1.084 177 V CA -1.072 61.327 62.300 0.166 0.000 0.963 177 V CB 1.584 33.460 31.823 0.089 0.000 1.025 177 V HN 0.744 nan 8.190 nan 0.000 0.432 178 L N 2.885 124.093 121.223 -0.026 0.000 2.276 178 L HA 0.575 4.915 4.340 0.000 0.000 0.286 178 L C -0.071 176.720 176.870 -0.132 0.000 1.061 178 L CA 0.019 54.719 54.840 -0.232 0.000 0.807 178 L CB 1.342 43.247 42.059 -0.258 0.000 1.177 178 L HN 0.902 nan 8.230 nan 0.000 0.429 179 Q N 3.832 123.549 119.800 -0.138 0.000 2.414 179 Q HA 0.344 4.684 4.340 0.000 0.000 0.256 179 Q C -0.903 175.037 176.000 -0.100 0.000 0.974 179 Q CA -0.193 55.562 55.803 -0.080 0.000 0.723 179 Q CB 1.474 30.186 28.738 -0.043 0.000 1.281 179 Q HN 0.854 nan 8.270 nan 0.000 0.470 184 L N 0.637 121.707 121.223 -0.254 0.000 2.371 184 L HA 0.501 4.841 4.340 0.000 0.000 0.262 184 L C -0.880 175.758 176.870 -0.387 0.000 1.006 184 L CA -1.028 53.681 54.840 -0.219 0.000 0.818 184 L CB 1.700 43.705 42.059 -0.090 0.000 1.354 184 L HN -0.212 nan 8.230 nan 0.000 0.415 185 Y N -0.279 119.838 120.300 -0.304 0.000 2.335 185 Y HA 0.514 5.064 4.550 0.000 0.000 0.323 185 Y C 0.396 176.098 175.900 -0.329 0.000 1.224 185 Y CA -0.317 57.521 58.100 -0.437 0.000 1.241 185 Y CB 1.811 39.766 38.460 -0.843 0.000 1.235 185 Y HN 0.385 nan 8.280 nan 0.000 0.492 186 T N 3.572 118.183 114.554 0.096 0.000 2.893 186 T HA 0.654 5.004 4.350 0.000 0.000 0.293 186 T C -1.505 173.355 174.700 0.267 0.000 1.027 186 T CA -0.679 61.541 62.100 0.200 0.000 0.988 186 T CB 1.607 70.547 68.868 0.119 0.000 1.043 186 T HN 0.526 nan 8.240 nan 0.000 0.461 187 L N 1.877 123.270 121.223 0.284 0.000 2.415 187 L HA 0.882 5.222 4.340 0.000 0.000 0.256 187 L C -1.190 175.797 176.870 0.196 0.000 1.010 187 L CA -0.293 54.695 54.840 0.247 0.000 0.826 187 L CB 2.199 44.414 42.059 0.259 0.000 1.405 187 L HN 0.862 nan 8.230 nan 0.000 0.410 188 S N 0.864 116.704 115.700 0.235 0.000 2.570 188 S HA 0.811 5.281 4.470 0.000 0.000 0.270 188 S C -1.130 173.722 174.600 0.420 0.000 1.149 188 S CA -0.691 57.661 58.200 0.254 0.000 0.837 188 S CB 1.605 64.909 63.200 0.173 0.000 1.124 188 S HN 0.749 nan 8.310 nan 0.000 0.465 189 S N 0.641 116.588 115.700 0.411 0.000 2.548 189 S HA 0.850 5.320 4.470 0.000 0.000 0.286 189 S C -0.903 174.005 174.600 0.514 0.000 1.098 189 S CA -0.380 58.114 58.200 0.491 0.000 0.930 189 S CB 1.390 64.900 63.200 0.516 0.000 1.070 189 S HN 1.417 nan 8.310 nan 0.000 0.480 190 S N 2.027 117.956 115.700 0.383 0.000 2.536 190 S HA 0.834 5.304 4.470 0.000 0.000 0.298 190 S C -1.032 173.495 174.600 -0.121 0.000 1.083 190 S CA -0.757 57.535 58.200 0.154 0.000 0.995 190 S CB 1.561 64.878 63.200 0.196 0.000 1.058 190 S HN 0.890 nan 8.310 nan 0.000 0.488 191 V N 1.861 121.508 119.914 -0.445 0.000 2.638 191 V HA 0.713 4.833 4.120 0.000 0.000 0.306 191 V C -1.065 174.809 176.094 -0.367 0.000 1.052 191 V CA -0.124 61.803 62.300 -0.620 0.000 0.885 191 V CB 2.162 33.201 31.823 -1.306 0.000 0.999 191 V HN 1.129 nan 8.190 nan 0.000 0.424 192 T N 6.532 120.954 114.554 -0.220 0.000 2.791 192 T HA 0.635 4.985 4.350 0.000 0.000 0.288 192 T C -0.284 174.341 174.700 -0.126 0.000 0.999 192 T CA -0.266 61.747 62.100 -0.144 0.000 0.952 192 T CB 1.244 70.073 68.868 -0.064 0.000 0.938 192 T HN 0.966 nan 8.240 nan 0.000 0.444 193 V N 0.862 120.712 119.914 -0.107 0.000 3.204 193 V HA 0.907 5.027 4.120 0.000 0.000 0.316 193 V C 0.418 176.507 176.094 -0.007 0.000 1.160 193 V CA -1.129 61.140 62.300 -0.052 0.000 1.044 193 V CB 1.315 33.117 31.823 -0.035 0.000 1.136 193 V HN 0.860 nan 8.190 nan 0.000 0.455 194 T N -1.611 112.953 114.554 0.017 0.000 2.874 194 T HA 0.324 4.674 4.350 0.000 0.000 0.281 194 T C 1.076 175.815 174.700 0.064 0.000 0.994 194 T CA 0.285 62.403 62.100 0.031 0.000 1.015 194 T CB 1.032 69.915 68.868 0.024 0.000 1.028 194 T HN 0.848 nan 8.240 nan 0.000 0.523 195 S N 0.908 116.646 115.700 0.064 0.000 2.419 195 S HA -0.037 4.433 4.470 0.000 0.000 0.235 195 S C 1.328 175.969 174.600 0.067 0.000 1.019 195 S CA 0.537 58.785 58.200 0.081 0.000 0.982 195 S CB -0.481 62.754 63.200 0.058 0.000 0.789 195 S HN 0.766 nan 8.310 nan 0.000 0.490 199 W N 5.392 126.692 121.300 -0.001 0.000 2.512 199 W HA 0.639 5.299 4.660 0.000 0.000 0.335 199 W C -2.778 173.747 176.519 0.010 0.000 1.088 199 W CA -1.810 55.540 57.345 0.008 0.000 1.236 199 W CB 1.047 30.511 29.460 0.007 0.000 1.307 199 W HN 0.027 nan 8.180 nan 0.000 0.567 203 Q N 2.414 122.230 119.800 0.026 0.000 2.274 203 Q HA 0.653 4.993 4.340 0.000 0.000 0.260 203 Q C -0.726 175.363 176.000 0.148 0.000 0.974 203 Q CA -0.440 55.410 55.803 0.078 0.000 0.876 203 Q CB 1.821 30.618 28.738 0.099 0.000 1.297 203 Q HN 0.507 nan 8.270 nan 0.000 0.446 204 S N 1.964 117.749 115.700 0.140 0.000 2.584 204 S HA 0.607 5.077 4.470 0.000 0.000 0.273 204 S C -0.131 174.618 174.600 0.248 0.000 1.311 204 S CA -0.553 57.770 58.200 0.204 0.000 1.034 204 S CB 0.681 63.960 63.200 0.131 0.000 0.939 204 S HN 0.500 nan 8.310 nan 0.000 0.513 205 I N 1.722 122.482 120.570 0.317 0.000 2.534 205 I HA 0.418 4.588 4.170 0.000 0.000 0.288 205 I C -0.237 176.064 176.117 0.306 0.000 1.077 205 I CA -0.216 61.263 61.300 0.298 0.000 1.051 205 I CB 2.526 40.673 38.000 0.245 0.000 1.234 205 I HN 0.706 nan 8.210 nan 0.000 0.425 209 N N 3.681 122.151 118.700 -0.383 0.000 2.483 209 N HA 0.645 5.385 4.740 0.000 0.000 0.267 209 N C -0.963 174.412 175.510 -0.225 0.000 0.998 209 N CA -0.521 52.394 53.050 -0.225 0.000 0.918 209 N CB 1.996 40.388 38.487 -0.158 0.000 1.215 209 N HN 0.455 nan 8.380 nan 0.000 0.500 210 V N 1.128 120.927 119.914 -0.191 0.000 2.581 210 V HA 0.871 4.991 4.120 0.000 0.000 0.303 210 V C -0.293 175.720 176.094 -0.135 0.000 1.041 210 V CA -0.738 61.450 62.300 -0.186 0.000 0.907 210 V CB 1.558 33.258 31.823 -0.205 0.000 0.994 210 V HN 0.745 nan 8.190 nan 0.000 0.442 211 A N 2.613 125.362 122.820 -0.118 0.000 2.359 211 A HA 0.635 4.955 4.320 0.000 0.000 0.303 211 A C -0.839 176.718 177.584 -0.045 0.000 1.066 211 A CA -0.498 51.495 52.037 -0.073 0.000 0.730 211 A CB 0.907 19.865 19.000 -0.070 0.000 1.211 211 A HN 0.995 nan 8.150 nan 0.000 0.439 212 H N 5.804 124.793 119.070 -0.135 0.000 2.725 212 H HA 0.282 4.838 4.556 0.000 0.000 0.283 212 H C -1.958 173.323 175.328 -0.077 0.000 1.110 212 H CA -2.087 53.879 56.048 -0.137 0.000 1.289 212 H CB 1.624 31.311 29.762 -0.124 0.000 1.400 212 H HN 0.471 nan 8.280 nan 0.000 0.493 213 P HA -0.183 nan 4.420 nan 0.000 0.215 213 P C 1.387 178.514 177.300 -0.289 0.000 1.153 213 P CA 1.542 64.517 63.100 -0.208 0.000 0.853 213 P CB 0.152 31.762 31.700 -0.150 0.000 0.788 214 A N 0.495 123.017 122.820 -0.496 0.000 2.024 214 A HA -0.147 4.173 4.320 0.000 0.000 0.220 214 A C 2.108 179.560 177.584 -0.221 0.000 1.164 214 A CA 2.298 54.118 52.037 -0.362 0.000 0.643 214 A CB -1.253 17.516 19.000 -0.384 0.000 0.806 214 A HN 0.451 nan 8.150 nan 0.000 0.451 215 S N -2.612 112.986 115.700 -0.171 0.000 2.578 215 S HA 0.350 4.820 4.470 0.000 0.000 0.231 215 S C 0.429 175.046 174.600 0.028 0.000 0.994 215 S CA 0.546 58.780 58.200 0.057 0.000 0.956 215 S CB -0.097 63.250 63.200 0.245 0.000 0.870 215 S HN 0.650 nan 8.310 nan 0.000 0.494 216 S N 1.468 117.150 115.700 -0.029 0.000 3.572 216 S HA -0.113 4.357 4.470 0.000 0.000 0.394 216 S C -0.196 174.407 174.600 0.006 0.000 0.923 216 S CA 0.840 59.028 58.200 -0.019 0.000 1.291 216 S CB -1.886 61.304 63.200 -0.016 0.000 0.914 216 S HN 0.792 nan 8.310 nan 0.000 0.545 217 T N 2.263 116.830 114.554 0.020 0.000 2.861 217 T HA 0.598 4.948 4.350 0.000 0.000 0.287 217 T C -0.326 174.370 174.700 -0.005 0.000 1.003 217 T CA -0.807 61.305 62.100 0.020 0.000 0.977 217 T CB 1.879 70.777 68.868 0.051 0.000 0.996 217 T HN 0.245 nan 8.240 nan 0.000 0.448 218 K N 1.854 122.240 120.400 -0.023 0.000 2.482 218 K HA 0.735 5.055 4.320 0.000 0.000 0.251 218 K C -1.492 175.080 176.600 -0.047 0.000 0.936 218 K CA -0.797 55.465 56.287 -0.042 0.000 0.791 218 K CB 2.535 35.013 32.500 -0.038 0.000 1.213 218 K HN 0.311 nan 8.250 nan 0.000 0.428 219 V N 2.182 122.055 119.914 -0.069 0.000 2.709 219 V HA 0.362 4.482 4.120 0.000 0.000 0.308 219 V C -1.372 174.672 176.094 -0.084 0.000 1.062 219 V CA -0.919 61.338 62.300 -0.072 0.000 0.901 219 V CB 2.205 33.973 31.823 -0.093 0.000 1.003 219 V HN 0.713 nan 8.190 nan 0.000 0.425 220 D N 3.395 123.756 120.400 -0.064 0.000 2.549 220 D HA 0.500 5.140 4.640 0.000 0.000 0.251 220 D C -0.595 175.679 176.300 -0.043 0.000 1.153 220 D CA -0.499 53.461 54.000 -0.065 0.000 0.861 220 D CB 1.807 42.583 40.800 -0.041 0.000 1.207 220 D HN 0.237 nan 8.370 nan 0.000 0.543 221 K N 1.626 121.994 120.400 -0.053 0.000 2.244 221 K HA 0.367 4.687 4.320 0.000 0.000 0.260 221 K C -0.190 176.424 176.600 0.023 0.000 0.951 221 K CA -0.683 55.598 56.287 -0.010 0.000 0.826 221 K CB 2.691 35.184 32.500 -0.012 0.000 1.108 221 K HN 0.214 nan 8.250 nan 0.000 0.433 222 K N 3.989 124.430 120.400 0.069 0.000 2.201 222 K HA 0.261 4.581 4.320 0.000 0.000 0.278 222 K C 0.238 176.945 176.600 0.178 0.000 1.027 222 K CA -0.604 55.758 56.287 0.125 0.000 0.909 222 K CB 0.673 33.243 32.500 0.117 0.000 1.062 222 K HN 0.373 nan 8.250 nan 0.000 0.465 227 P HA 0.038 nan 4.420 nan 0.000 0.268 227 P C -0.637 176.759 177.300 0.159 0.000 1.205 227 P CA -0.050 63.199 63.100 0.249 0.000 0.771 227 P CB 0.865 32.491 31.700 -0.124 0.000 0.858 228 R N 0.000 120.602 120.500 0.170 0.000 2.786 228 R HA 0.000 4.340 4.340 0.000 0.000 0.208 228 R CA 0.000 56.169 56.100 0.114 0.000 0.921 228 R CB 0.000 30.371 30.300 0.118 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535