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 1apz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SPLPLVVNTW PFKNATEAAW RALASGGSAL DAVESGCAMc EREQcDGSVG DATA SEQUENCE FGGSPDELGE TTLDAMIMDG TTMDVGAVGD LRRIKNAIGV ARKVLEHTTH DATA SEQUENCE TLLVGESATT FAQSMGFINE DLSTSASQAL HSDWLARNcQ PNYWRNVIPD DATA SEQUENCE PSKYcGPYKP P 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.616 174.600 0.027 0.000 1.055 2 S CA 0.000 58.211 58.200 0.018 0.000 1.107 2 S CB 0.000 63.208 63.200 0.013 0.000 0.593 3 P HA 0.682 nan 4.420 nan 0.000 0.287 3 P C -1.036 176.308 177.300 0.073 0.000 1.281 3 P CA -0.244 62.887 63.100 0.051 0.000 0.781 3 P CB 0.916 32.648 31.700 0.053 0.000 0.903 4 L N 4.192 125.458 121.223 0.072 0.000 2.322 4 L HA 0.577 4.923 4.340 0.011 0.000 0.269 4 L C -1.398 175.526 176.870 0.089 0.000 1.012 4 L CA -1.857 53.031 54.840 0.079 0.000 0.815 4 L CB 1.245 43.330 42.059 0.042 0.000 1.295 4 L HN 0.398 nan 8.230 nan 0.000 0.438 5 P HA 0.403 nan 4.420 nan 0.000 0.286 5 P C -1.383 176.048 177.300 0.219 0.000 1.293 5 P CA -0.464 62.685 63.100 0.080 0.000 0.770 5 P CB 1.342 33.014 31.700 -0.046 0.000 1.206 6 L N -0.745 120.591 121.223 0.189 0.000 2.472 6 L HA 0.524 4.870 4.340 0.011 0.000 0.260 6 L C -1.444 175.534 176.870 0.180 0.000 0.963 6 L CA -0.789 54.169 54.840 0.197 0.000 0.829 6 L CB 2.148 44.270 42.059 0.106 0.000 1.348 6 L HN 0.154 nan 8.230 nan 0.000 0.408 7 V N 4.322 124.342 119.914 0.176 0.000 2.709 7 V HA 0.807 4.933 4.120 0.011 0.000 0.308 7 V C -1.075 175.062 176.094 0.073 0.000 1.062 7 V CA -0.633 61.752 62.300 0.141 0.000 0.901 7 V CB 2.148 34.094 31.823 0.204 0.000 1.003 7 V HN 0.553 nan 8.190 nan 0.000 0.425 8 V N 4.044 123.990 119.914 0.053 0.000 2.612 8 V HA 0.552 4.678 4.120 0.011 0.000 0.301 8 V C -0.714 175.392 176.094 0.020 0.000 1.059 8 V CA -0.764 61.546 62.300 0.018 0.000 0.886 8 V CB 1.951 33.772 31.823 -0.003 0.000 1.007 8 V HN 1.114 nan 8.190 nan 0.000 0.426 9 N N 1.400 120.109 118.700 0.015 0.000 2.312 9 N HA 0.722 5.468 4.740 0.011 0.000 0.296 9 N C -0.335 175.145 175.510 -0.050 0.000 1.193 9 N CA -0.511 52.562 53.050 0.037 0.000 0.773 9 N CB 2.005 40.575 38.487 0.138 0.000 1.435 9 N HN 0.621 nan 8.380 nan 0.000 0.484 10 T N -1.850 112.655 114.554 -0.082 0.000 2.913 10 T HA 0.386 4.743 4.350 0.011 0.000 0.297 10 T C -0.401 174.057 174.700 -0.404 0.000 1.029 10 T CA -0.360 61.517 62.100 -0.371 0.000 1.104 10 T CB -0.410 68.145 68.868 -0.522 0.000 0.964 10 T HN 0.677 nan 8.240 nan 0.000 0.532 11 W N -0.120 120.956 121.300 -0.373 0.000 3.078 11 W HA -0.079 4.587 4.660 0.009 0.000 0.281 11 W C -2.453 173.615 176.519 -0.750 0.000 0.701 11 W CA -0.800 56.127 57.345 -0.696 0.000 0.459 11 W CB -1.375 27.356 29.460 -1.214 0.000 2.859 11 W HN 0.568 nan 8.180 nan 0.000 0.416 12 P HA 0.018 nan 4.420 nan 0.000 0.262 12 P C -0.343 176.931 177.300 -0.044 0.000 1.647 12 P CA 0.447 63.460 63.100 -0.146 0.000 0.865 12 P CB -0.671 30.999 31.700 -0.050 0.000 1.834 13 F N 1.168 121.188 119.950 0.116 0.000 2.567 13 F HA 0.130 4.663 4.527 0.009 0.000 0.352 13 F C 1.727 177.561 175.800 0.056 0.000 1.229 13 F CA -0.851 57.200 58.000 0.084 0.000 1.228 13 F CB -0.020 39.042 39.000 0.102 0.000 1.568 13 F HN -0.016 nan 8.300 nan 0.000 0.634 14 K N 0.520 121.033 120.400 0.188 0.000 2.025 14 K HA -0.160 4.166 4.320 0.011 0.000 0.207 14 K C 1.268 177.932 176.600 0.106 0.000 1.049 14 K CA 1.041 57.393 56.287 0.108 0.000 0.933 14 K CB -0.405 32.132 32.500 0.061 0.000 0.714 14 K HN 0.334 nan 8.250 nan 0.000 0.438 15 N N 1.463 120.229 118.700 0.109 0.000 2.258 15 N HA -0.137 4.609 4.740 0.011 0.000 0.187 15 N C 1.762 177.327 175.510 0.091 0.000 1.012 15 N CA 1.532 54.633 53.050 0.085 0.000 0.870 15 N CB -0.117 38.411 38.487 0.069 0.000 0.977 15 N HN 0.400 nan 8.380 nan 0.000 0.434 16 A N 0.337 123.229 122.820 0.119 0.000 1.903 16 A HA -0.027 4.299 4.320 0.011 0.000 0.213 16 A C 2.347 180.007 177.584 0.126 0.000 1.185 16 A CA 1.473 53.578 52.037 0.114 0.000 0.628 16 A CB -0.833 18.246 19.000 0.131 0.000 0.830 16 A HN 0.262 nan 8.150 nan 0.000 0.446 17 T N 1.370 116.004 114.554 0.134 0.000 2.665 17 T HA -0.216 4.140 4.350 0.011 0.000 0.268 17 T C 1.761 176.539 174.700 0.130 0.000 1.035 17 T CA 1.812 63.980 62.100 0.115 0.000 1.151 17 T CB -0.482 68.426 68.868 0.067 0.000 0.862 17 T HN 0.846 nan 8.240 nan 0.000 0.438 18 E N 1.793 122.058 120.200 0.108 0.000 2.208 18 E HA 0.071 4.428 4.350 0.011 0.000 0.193 18 E C 2.421 179.124 176.600 0.171 0.000 0.988 18 E CA 0.867 57.350 56.400 0.139 0.000 0.828 18 E CB -0.360 29.390 29.700 0.083 0.000 0.763 18 E HN 0.517 nan 8.360 nan 0.000 0.478 19 A N 1.740 124.636 122.820 0.128 0.000 2.015 19 A HA 0.070 4.396 4.320 0.011 0.000 0.219 19 A C 2.417 180.073 177.584 0.119 0.000 1.163 19 A CA 1.480 53.582 52.037 0.108 0.000 0.646 19 A CB -0.453 18.597 19.000 0.082 0.000 0.806 19 A HN 0.382 nan 8.150 nan 0.000 0.448 20 A N -1.479 121.428 122.820 0.146 0.000 1.898 20 A HA -0.069 4.258 4.320 0.011 0.000 0.214 20 A C 2.086 179.784 177.584 0.190 0.000 1.183 20 A CA 1.024 53.149 52.037 0.145 0.000 0.622 20 A CB -0.766 18.325 19.000 0.151 0.000 0.824 20 A HN 0.815 nan 8.150 nan 0.000 0.444 21 W N 1.091 122.407 121.300 0.027 0.000 2.379 21 W HA -0.159 4.503 4.660 0.004 0.000 0.307 21 W C 2.230 178.761 176.519 0.019 0.000 1.200 21 W CA 1.608 58.966 57.345 0.022 0.000 1.297 21 W CB -0.236 29.238 29.460 0.022 0.000 1.140 21 W HN 0.319 nan 8.180 nan 0.000 0.507 22 R N 0.263 120.882 120.500 0.198 0.000 2.117 22 R HA -0.194 4.153 4.340 0.011 0.000 0.243 22 R C 2.414 178.706 176.300 -0.013 0.000 1.143 22 R CA 1.827 57.972 56.100 0.075 0.000 0.968 22 R CB -0.895 29.460 30.300 0.093 0.000 0.863 22 R HN 0.150 nan 8.270 nan 0.000 0.444 23 A N 1.034 123.857 122.820 0.004 0.000 1.902 23 A HA -0.130 4.196 4.320 0.011 0.000 0.217 23 A C 2.160 179.695 177.584 -0.081 0.000 1.181 23 A CA 1.175 53.200 52.037 -0.020 0.000 0.623 23 A CB -0.411 18.595 19.000 0.010 0.000 0.818 23 A HN 0.183 nan 8.150 nan 0.000 0.443 24 L N -0.977 120.156 121.223 -0.151 0.000 2.072 24 L HA -0.108 4.238 4.340 0.011 0.000 0.205 24 L C 3.102 179.786 176.870 -0.310 0.000 1.079 24 L CA 0.826 55.513 54.840 -0.255 0.000 0.752 24 L CB -0.566 41.248 42.059 -0.408 0.000 0.906 24 L HN 0.416 nan 8.230 nan 0.000 0.436 25 A N -0.416 122.183 122.820 -0.369 0.000 1.903 25 A HA -0.233 4.094 4.320 0.011 0.000 0.219 25 A C 2.242 179.734 177.584 -0.152 0.000 1.191 25 A CA 2.279 54.145 52.037 -0.287 0.000 0.638 25 A CB -0.745 18.142 19.000 -0.188 0.000 0.823 25 A HN 0.386 nan 8.150 nan 0.000 0.451 26 S N -0.738 114.899 115.700 -0.106 0.000 2.786 26 S HA 0.360 4.837 4.470 0.011 0.000 0.223 26 S C 1.118 175.677 174.600 -0.069 0.000 0.956 26 S CA 0.660 58.820 58.200 -0.067 0.000 0.961 26 S CB -0.700 62.476 63.200 -0.040 0.000 0.784 26 S HN 1.672 nan 8.310 nan 0.000 0.519 27 G N 1.466 110.208 108.800 -0.097 0.000 2.314 27 G HA2 -0.155 3.811 3.960 0.011 0.000 0.292 27 G HA3 -0.155 3.811 3.960 0.011 0.000 0.292 27 G C 0.238 175.099 174.900 -0.066 0.000 1.059 27 G CA -0.131 44.919 45.100 -0.084 0.000 0.982 27 G HN 0.757 nan 8.290 nan 0.000 0.505 28 G N -0.399 108.358 108.800 -0.071 0.000 2.502 28 G HA2 0.791 4.757 3.960 0.011 0.000 0.305 28 G HA3 0.791 4.757 3.960 0.011 0.000 0.305 28 G C 0.637 175.510 174.900 -0.045 0.000 1.190 28 G CA 0.556 45.628 45.100 -0.047 0.000 0.933 28 G HN 1.569 nan 8.290 nan 0.000 0.503 29 S N -0.529 115.155 115.700 -0.027 0.000 2.614 29 S HA 0.474 4.951 4.470 0.011 0.000 0.265 29 S C 1.697 176.287 174.600 -0.017 0.000 1.303 29 S CA 0.222 58.408 58.200 -0.023 0.000 1.000 29 S CB 1.434 64.626 63.200 -0.014 0.000 0.935 29 S HN 1.253 nan 8.310 nan 0.000 0.551 30 A N 1.081 123.893 122.820 -0.012 0.000 1.908 30 A HA -0.004 4.322 4.320 0.011 0.000 0.218 30 A C 2.171 179.762 177.584 0.010 0.000 1.181 30 A CA 1.377 53.414 52.037 -0.001 0.000 0.627 30 A CB -1.152 17.849 19.000 0.003 0.000 0.818 30 A HN 0.844 nan 8.150 nan 0.000 0.445 31 L N -0.536 120.692 121.223 0.008 0.000 2.042 31 L HA -0.230 4.116 4.340 0.011 0.000 0.210 31 L C 2.175 179.058 176.870 0.021 0.000 1.076 31 L CA 1.685 56.535 54.840 0.015 0.000 0.749 31 L CB -0.650 41.415 42.059 0.010 0.000 0.893 31 L HN 0.376 nan 8.230 nan 0.000 0.432 32 D N -0.096 120.313 120.400 0.015 0.000 2.117 32 D HA -0.166 4.481 4.640 0.011 0.000 0.197 32 D C 2.163 178.478 176.300 0.026 0.000 0.987 32 D CA 1.517 55.529 54.000 0.019 0.000 0.829 32 D CB 0.049 40.853 40.800 0.006 0.000 0.961 32 D HN 0.344 nan 8.370 nan 0.000 0.460 33 A N 0.498 123.331 122.820 0.022 0.000 1.930 33 A HA -0.100 4.227 4.320 0.011 0.000 0.217 33 A C 2.492 180.108 177.584 0.053 0.000 1.175 33 A CA 0.942 53.001 52.037 0.037 0.000 0.627 33 A CB -0.529 18.490 19.000 0.032 0.000 0.815 33 A HN 0.150 nan 8.150 nan 0.000 0.443 34 V N 0.000 119.942 119.914 0.046 0.000 2.548 34 V HA -0.200 3.926 4.120 0.011 0.000 0.249 34 V C 2.434 178.559 176.094 0.052 0.000 1.055 34 V CA 2.079 64.410 62.300 0.051 0.000 1.065 34 V CB -0.506 31.342 31.823 0.041 0.000 0.681 34 V HN 0.789 nan 8.190 nan 0.000 0.462 35 E N 0.193 120.423 120.200 0.050 0.000 2.076 35 E HA -0.148 4.208 4.350 0.011 0.000 0.190 35 E C 2.285 178.920 176.600 0.059 0.000 0.979 35 E CA 1.319 57.753 56.400 0.056 0.000 0.807 35 E CB 0.008 29.744 29.700 0.061 0.000 0.761 35 E HN 0.577 nan 8.360 nan 0.000 0.454 36 S N 0.169 115.902 115.700 0.056 0.000 2.368 36 S HA -0.075 4.401 4.470 0.011 0.000 0.224 36 S C 1.858 176.494 174.600 0.060 0.000 1.029 36 S CA 0.936 59.169 58.200 0.056 0.000 0.988 36 S CB -0.343 62.888 63.200 0.053 0.000 0.838 36 S HN 0.504 nan 8.310 nan 0.000 0.462 37 G N 0.670 109.511 108.800 0.068 0.000 2.414 37 G HA2 -0.199 3.767 3.960 0.011 0.000 0.215 37 G HA3 -0.199 3.767 3.960 0.011 0.000 0.215 37 G C 1.614 176.549 174.900 0.059 0.000 1.188 37 G CA 1.100 46.246 45.100 0.076 0.000 0.783 37 G HN 0.560 nan 8.290 nan 0.000 0.537 38 C N 1.057 120.390 119.300 0.056 0.000 2.413 38 C HA 0.125 4.591 4.460 0.011 0.000 0.276 38 C C 3.552 178.558 174.990 0.026 0.000 1.236 38 C CA 0.959 60.002 59.018 0.041 0.000 1.735 38 C CB -0.978 26.790 27.740 0.047 0.000 2.031 38 C HN 0.555 nan 8.230 nan 0.000 0.474 39 A N -0.254 122.591 122.820 0.042 0.000 2.019 39 A HA -0.198 4.128 4.320 0.011 0.000 0.219 39 A C 2.013 179.620 177.584 0.038 0.000 1.164 39 A CA 1.972 54.038 52.037 0.049 0.000 0.644 39 A CB -0.561 18.479 19.000 0.067 0.000 0.805 39 A HN 0.548 nan 8.150 nan 0.000 0.449 40 M N -0.779 118.838 119.600 0.029 0.000 2.159 40 M HA -0.099 4.387 4.480 0.011 0.000 0.263 40 M C 1.908 178.199 176.300 -0.014 0.000 1.063 40 M CA 1.724 57.037 55.300 0.021 0.000 1.110 40 M CB -0.849 31.770 32.600 0.032 0.000 1.374 40 M HN 0.369 nan 8.290 nan 0.000 0.411 41 c N 0.402 118.967 118.600 -0.059 0.000 2.472 41 c HA -0.007 4.569 4.570 0.011 0.000 0.278 41 c C 2.335 176.365 174.090 -0.101 0.000 1.447 41 c CA 0.602 56.836 56.329 -0.158 0.000 1.773 41 c CB -1.284 41.038 42.510 -0.313 0.000 1.793 41 c HN 0.618 nan 8.230 nan 0.000 0.544 42 E N 0.329 120.518 120.200 -0.018 0.000 2.072 42 E HA -0.120 4.237 4.350 0.011 0.000 0.190 42 E C 2.401 179.067 176.600 0.110 0.000 0.982 42 E CA 0.915 57.343 56.400 0.047 0.000 0.803 42 E CB -0.003 29.744 29.700 0.078 0.000 0.755 42 E HN 0.566 nan 8.360 nan 0.000 0.453 43 R N 0.723 121.279 120.500 0.093 0.000 2.075 43 R HA -0.111 4.235 4.340 0.011 0.000 0.232 43 R C 1.943 178.299 176.300 0.093 0.000 1.126 43 R CA 1.257 57.437 56.100 0.132 0.000 0.963 43 R CB -0.135 30.213 30.300 0.081 0.000 0.858 43 R HN 0.188 nan 8.270 nan 0.000 0.435 44 E N 0.786 120.992 120.200 0.010 0.000 2.481 44 E HA -0.075 4.281 4.350 0.011 0.000 0.195 44 E C -0.332 176.208 176.600 -0.100 0.000 1.047 44 E CA -0.044 56.334 56.400 -0.037 0.000 0.867 44 E CB 0.202 29.872 29.700 -0.051 0.000 0.858 44 E HN 0.243 nan 8.360 nan 0.000 0.513 45 Q N -0.253 119.471 119.800 -0.126 0.000 2.443 45 Q HA -0.203 4.143 4.340 0.011 0.000 0.337 45 Q C -0.784 175.101 176.000 -0.192 0.000 1.401 45 Q CA -0.035 55.650 55.803 -0.197 0.000 0.943 45 Q CB -2.447 26.105 28.738 -0.311 0.000 1.177 45 Q HN 0.328 nan 8.270 nan 0.000 0.394 46 c N 2.119 120.565 118.600 -0.258 0.000 2.409 46 c HA -0.076 4.500 4.570 0.011 0.000 0.399 46 c C 1.176 175.157 174.090 -0.182 0.000 1.505 46 c CA 0.543 56.661 56.329 -0.352 0.000 1.435 46 c CB -0.916 40.997 42.510 -0.995 0.000 2.462 46 c HN 0.775 nan 8.230 nan 0.000 0.619 47 D N 1.674 122.042 120.400 -0.053 0.000 3.039 47 D HA -0.203 4.443 4.640 0.011 0.000 0.222 47 D C 1.256 177.506 176.300 -0.083 0.000 1.179 47 D CA 2.222 56.201 54.000 -0.034 0.000 0.880 47 D CB -1.340 39.457 40.800 -0.005 0.000 1.115 47 D HN 1.293 nan 8.370 nan 0.000 0.416 48 G N -0.804 107.930 108.800 -0.111 0.000 2.166 48 G HA2 -0.369 3.597 3.960 0.011 0.000 0.260 48 G HA3 -0.369 3.597 3.960 0.011 0.000 0.260 48 G C 0.931 175.769 174.900 -0.104 0.000 0.986 48 G CA 1.538 46.564 45.100 -0.124 0.000 0.683 48 G HN 1.106 nan 8.290 nan 0.000 0.527 49 S N -1.874 113.772 115.700 -0.090 0.000 2.540 49 S HA 0.612 5.089 4.470 0.011 0.000 0.218 49 S C 0.448 175.023 174.600 -0.042 0.000 0.977 49 S CA 0.555 58.723 58.200 -0.052 0.000 0.918 49 S CB 0.962 64.147 63.200 -0.024 0.000 0.806 49 S HN 0.953 nan 8.310 nan 0.000 0.496 50 V N 0.998 120.859 119.914 -0.088 0.000 2.789 50 V HA 0.816 4.942 4.120 0.011 0.000 0.311 50 V C 0.680 176.726 176.094 -0.081 0.000 1.073 50 V CA -0.034 62.218 62.300 -0.080 0.000 0.921 50 V CB 0.722 32.459 31.823 -0.143 0.000 1.009 50 V HN 0.727 nan 8.190 nan 0.000 0.426 51 G N 3.042 111.831 108.800 -0.019 0.000 2.782 51 G HA2 -0.062 3.905 3.960 0.011 0.000 0.228 51 G HA3 -0.062 3.905 3.960 0.011 0.000 0.228 51 G C -0.522 174.401 174.900 0.038 0.000 1.372 51 G CA -0.019 45.110 45.100 0.049 0.000 0.862 51 G HN 1.797 nan 8.290 nan 0.000 0.547 52 F N -0.385 119.551 119.950 -0.023 0.000 2.380 52 F HA 0.521 5.054 4.527 0.010 0.000 0.295 52 F C 1.577 177.364 175.800 -0.023 0.000 1.292 52 F CA -0.043 57.945 58.000 -0.020 0.000 1.248 52 F CB -0.308 38.684 39.000 -0.012 0.000 1.338 52 F HN 2.371 nan 8.300 nan 0.000 0.524 53 G N 0.030 108.754 108.800 -0.125 0.000 2.356 53 G HA2 0.285 4.251 3.960 0.011 0.000 0.296 53 G HA3 0.285 4.251 3.960 0.011 0.000 0.296 53 G C 0.015 174.785 174.900 -0.216 0.000 1.022 53 G CA 0.342 45.305 45.100 -0.228 0.000 0.961 53 G HN 1.940 nan 8.290 nan 0.000 0.510 54 G N -2.139 106.582 108.800 -0.132 0.000 2.523 54 G HA2 0.676 4.642 3.960 0.011 0.000 0.291 54 G HA3 0.676 4.642 3.960 0.011 0.000 0.291 54 G C 0.109 174.966 174.900 -0.073 0.000 1.450 54 G CA 0.403 45.438 45.100 -0.108 0.000 0.790 54 G HN 1.531 nan 8.290 nan 0.000 0.496 55 S N 1.172 116.833 115.700 -0.066 0.000 3.292 55 S HA -0.124 4.353 4.470 0.011 0.000 0.360 55 S C -1.884 172.677 174.600 -0.066 0.000 0.930 55 S CA 0.868 59.032 58.200 -0.060 0.000 1.317 55 S CB -1.087 62.083 63.200 -0.051 0.000 0.920 55 S HN 0.737 nan 8.310 nan 0.000 0.540 56 P HA 0.329 nan 4.420 nan 0.000 0.284 56 P C 0.005 177.232 177.300 -0.121 0.000 1.253 56 P CA -0.589 62.458 63.100 -0.088 0.000 0.800 56 P CB 0.706 32.361 31.700 -0.074 0.000 0.961 57 D N 1.117 121.458 120.400 -0.099 0.000 2.380 57 D HA -0.024 4.622 4.640 0.011 0.000 0.254 57 D C 1.121 177.358 176.300 -0.105 0.000 1.288 57 D CA -0.188 53.763 54.000 -0.083 0.000 1.008 57 D CB 0.062 40.842 40.800 -0.033 0.000 1.099 57 D HN 0.366 nan 8.370 nan 0.000 0.537 58 E N -1.083 119.109 120.200 -0.014 0.000 2.160 58 E HA -0.115 4.242 4.350 0.011 0.000 0.195 58 E C 1.767 178.509 176.600 0.237 0.000 0.991 58 E CA 0.741 57.190 56.400 0.081 0.000 0.810 58 E CB -0.177 29.753 29.700 0.383 0.000 0.742 58 E HN 0.425 nan 8.360 nan 0.000 0.466 59 L N -0.550 120.734 121.223 0.101 0.000 2.591 59 L HA 0.124 4.471 4.340 0.011 0.000 0.228 59 L C 1.426 178.128 176.870 -0.280 0.000 1.133 59 L CA 0.401 55.259 54.840 0.031 0.000 0.880 59 L CB 0.087 42.168 42.059 0.037 0.000 1.033 59 L HN 0.293 nan 8.230 nan 0.000 0.450 60 G N 0.436 108.960 108.800 -0.460 0.000 2.175 60 G HA2 -0.297 3.670 3.960 0.011 0.000 0.244 60 G HA3 -0.297 3.670 3.960 0.011 0.000 0.244 60 G C 0.194 174.937 174.900 -0.263 0.000 0.982 60 G CA 0.211 44.906 45.100 -0.675 0.000 0.641 60 G HN 0.447 nan 8.290 nan 0.000 0.527 61 E N 0.592 120.699 120.200 -0.154 0.000 2.319 61 E HA 0.585 4.942 4.350 0.011 0.000 0.268 61 E C -0.353 176.214 176.600 -0.055 0.000 1.050 61 E CA -0.138 56.215 56.400 -0.078 0.000 0.878 61 E CB 0.670 30.342 29.700 -0.047 0.000 1.066 61 E HN 0.087 nan 8.360 nan 0.000 0.406 62 T N 2.640 117.180 114.554 -0.024 0.000 2.771 62 T HA 0.356 4.712 4.350 0.011 0.000 0.281 62 T C -0.802 173.897 174.700 -0.001 0.000 0.982 62 T CA -0.710 61.384 62.100 -0.010 0.000 0.978 62 T CB 1.192 70.072 68.868 0.021 0.000 0.930 62 T HN 0.540 nan 8.240 nan 0.000 0.447 63 T N 1.902 116.450 114.554 -0.011 0.000 2.861 63 T HA 0.726 5.082 4.350 0.011 0.000 0.287 63 T C -0.486 174.208 174.700 -0.011 0.000 1.003 63 T CA -0.953 61.141 62.100 -0.010 0.000 0.977 63 T CB 0.776 69.632 68.868 -0.020 0.000 0.996 63 T HN 0.357 nan 8.240 nan 0.000 0.448 64 L N 2.471 123.691 121.223 -0.006 0.000 2.325 64 L HA 0.643 4.989 4.340 0.011 0.000 0.278 64 L C -0.618 176.242 176.870 -0.016 0.000 1.023 64 L CA -1.051 53.785 54.840 -0.005 0.000 0.811 64 L CB 1.401 43.465 42.059 0.008 0.000 1.249 64 L HN 0.650 nan 8.230 nan 0.000 0.431 65 D N 2.010 122.401 120.400 -0.015 0.000 2.342 65 D HA 0.826 5.472 4.640 0.011 0.000 0.243 65 D C -0.708 175.586 176.300 -0.010 0.000 1.019 65 D CA -0.275 53.714 54.000 -0.019 0.000 0.864 65 D CB 2.471 43.259 40.800 -0.021 0.000 1.315 65 D HN 0.666 nan 8.370 nan 0.000 0.468 66 A N 1.007 123.819 122.820 -0.014 0.000 2.585 66 A HA 0.594 4.920 4.320 0.011 0.000 0.299 66 A C -1.203 176.376 177.584 -0.009 0.000 1.047 66 A CA -0.820 51.214 52.037 -0.005 0.000 0.723 66 A CB 1.013 20.011 19.000 -0.003 0.000 1.275 66 A HN 0.598 nan 8.150 nan 0.000 0.408 67 M N 1.384 120.985 119.600 0.001 0.000 2.664 67 M HA 0.955 5.442 4.480 0.011 0.000 0.279 67 M C -1.589 174.717 176.300 0.010 0.000 1.275 67 M CA -0.805 54.495 55.300 -0.000 0.000 0.829 67 M CB 2.184 34.782 32.600 -0.004 0.000 1.727 67 M HN 0.943 nan 8.290 nan 0.000 0.459 68 I N 1.590 122.165 120.570 0.009 0.000 2.680 68 I HA 0.536 4.712 4.170 0.011 0.000 0.291 68 I C -2.129 173.994 176.117 0.010 0.000 1.244 68 I CA -0.654 60.656 61.300 0.015 0.000 1.042 68 I CB 2.441 40.456 38.000 0.023 0.000 1.277 68 I HN 0.993 nan 8.210 nan 0.000 0.423 69 M N 6.730 126.335 119.600 0.009 0.000 2.197 69 M HA 0.354 4.840 4.480 0.011 0.000 0.301 69 M C -1.415 174.888 176.300 0.005 0.000 0.987 69 M CA -0.629 54.674 55.300 0.005 0.000 0.921 69 M CB 1.351 33.953 32.600 0.002 0.000 1.569 69 M HN 0.473 nan 8.290 nan 0.000 0.431 70 D N 3.374 123.775 120.400 0.002 0.000 2.344 70 D HA 0.183 4.829 4.640 0.011 0.000 0.253 70 D C 1.064 177.364 176.300 -0.001 0.000 1.255 70 D CA 0.348 54.348 54.000 0.000 0.000 0.894 70 D CB 1.310 42.108 40.800 -0.004 0.000 1.067 70 D HN 0.854 nan 8.370 nan 0.000 0.492 71 G N 3.013 111.813 108.800 0.000 0.000 2.471 71 G HA2 -0.211 3.756 3.960 0.011 0.000 0.219 71 G HA3 -0.211 3.756 3.960 0.011 0.000 0.219 71 G C 1.375 176.274 174.900 -0.002 0.000 1.125 71 G CA 0.819 45.918 45.100 -0.000 0.000 0.775 71 G HN 0.514 nan 8.290 nan 0.000 0.548 72 T N 0.967 115.519 114.554 -0.003 0.000 2.698 72 T HA -0.109 4.248 4.350 0.011 0.000 0.260 72 T C 2.778 177.475 174.700 -0.005 0.000 1.044 72 T CA 2.032 64.129 62.100 -0.005 0.000 1.149 72 T CB -0.572 68.292 68.868 -0.006 0.000 0.864 72 T HN 0.492 nan 8.240 nan 0.000 0.419 73 T N -0.420 114.130 114.554 -0.006 0.000 3.067 73 T HA 0.253 4.610 4.350 0.011 0.000 0.257 73 T C 1.087 175.783 174.700 -0.005 0.000 1.105 73 T CA 0.123 62.219 62.100 -0.007 0.000 1.104 73 T CB -0.366 68.497 68.868 -0.009 0.000 0.925 73 T HN 0.284 nan 8.240 nan 0.000 0.498 74 M N 1.260 120.858 119.600 -0.004 0.000 2.705 74 M HA -0.119 4.368 4.480 0.011 0.000 0.213 74 M C -1.483 174.815 176.300 -0.004 0.000 0.480 74 M CA 0.178 55.475 55.300 -0.004 0.000 0.656 74 M CB -1.305 31.293 32.600 -0.004 0.000 2.443 74 M HN 0.282 nan 8.290 nan 0.000 0.703 75 D N 0.285 120.683 120.400 -0.004 0.000 2.210 75 D HA 0.648 5.295 4.640 0.011 0.000 0.249 75 D C -0.206 176.093 176.300 -0.002 0.000 1.062 75 D CA -0.066 53.932 54.000 -0.004 0.000 0.891 75 D CB 1.711 42.507 40.800 -0.007 0.000 1.186 75 D HN 0.037 nan 8.370 nan 0.000 0.432 76 V N 0.594 120.507 119.914 -0.002 0.000 2.680 76 V HA 0.748 4.874 4.120 0.011 0.000 0.309 76 V C 0.503 176.595 176.094 -0.003 0.000 1.052 76 V CA -0.907 61.392 62.300 -0.002 0.000 0.908 76 V CB 2.149 33.969 31.823 -0.006 0.000 1.001 76 V HN 0.614 nan 8.190 nan 0.000 0.431 77 G N 2.153 110.951 108.800 -0.002 0.000 2.574 77 G HA2 0.757 4.723 3.960 0.011 0.000 0.306 77 G HA3 0.757 4.723 3.960 0.011 0.000 0.306 77 G C -0.716 174.175 174.900 -0.016 0.000 1.334 77 G CA -0.128 44.969 45.100 -0.005 0.000 0.954 77 G HN 1.151 nan 8.290 nan 0.000 0.500 78 A N 1.618 124.415 122.820 -0.038 0.000 2.449 78 A HA 0.860 5.187 4.320 0.011 0.000 0.302 78 A C -0.569 176.975 177.584 -0.066 0.000 1.048 78 A CA -0.675 51.336 52.037 -0.043 0.000 0.708 78 A CB 1.929 20.906 19.000 -0.038 0.000 1.274 78 A HN 1.852 nan 8.150 nan 0.000 0.410 79 V N -0.544 119.336 119.914 -0.057 0.000 2.604 79 V HA 0.973 5.099 4.120 0.011 0.000 0.305 79 V C 0.129 176.192 176.094 -0.051 0.000 1.043 79 V CA -0.105 62.156 62.300 -0.064 0.000 0.888 79 V CB 1.343 33.127 31.823 -0.064 0.000 0.995 79 V HN 1.582 nan 8.190 nan 0.000 0.429 80 G N 1.322 110.090 108.800 -0.053 0.000 2.643 80 G HA2 0.572 4.538 3.960 0.011 0.000 0.305 80 G HA3 0.572 4.538 3.960 0.011 0.000 0.305 80 G C -0.452 174.422 174.900 -0.043 0.000 1.387 80 G CA -0.113 44.959 45.100 -0.046 0.000 0.982 80 G HN 1.316 nan 8.290 nan 0.000 0.501 81 D N -0.659 119.719 120.400 -0.037 0.000 2.716 81 D HA -0.188 4.458 4.640 0.011 0.000 0.239 81 D C 0.029 176.314 176.300 -0.025 0.000 1.125 81 D CA 0.448 54.430 54.000 -0.030 0.000 0.681 81 D CB -0.944 39.837 40.800 -0.031 0.000 1.070 81 D HN 0.464 nan 8.370 nan 0.000 0.432 82 L N 1.004 122.212 121.223 -0.025 0.000 2.361 82 L HA 0.372 4.718 4.340 0.011 0.000 0.278 82 L C 0.338 177.202 176.870 -0.011 0.000 1.113 82 L CA 0.311 55.138 54.840 -0.022 0.000 0.849 82 L CB 0.466 42.505 42.059 -0.034 0.000 1.155 82 L HN 0.096 nan 8.230 nan 0.000 0.452 83 R N 5.051 125.548 120.500 -0.005 0.000 2.407 83 R HA 0.510 4.857 4.340 0.011 0.000 0.303 83 R C 0.105 176.408 176.300 0.005 0.000 0.981 83 R CA -0.813 55.288 56.100 0.001 0.000 0.905 83 R CB 1.027 31.328 30.300 0.002 0.000 1.099 83 R HN 0.578 nan 8.270 nan 0.000 0.459 84 R N 0.898 121.402 120.500 0.007 0.000 3.627 84 R HA -0.171 4.175 4.340 0.011 0.000 0.281 84 R C -0.620 175.683 176.300 0.006 0.000 1.140 84 R CA 0.731 56.834 56.100 0.005 0.000 0.761 84 R CB -1.172 29.131 30.300 0.004 0.000 1.181 84 R HN 0.453 nan 8.270 nan 0.000 0.472 85 I N 0.011 120.586 120.570 0.007 0.000 2.534 85 I HA 0.136 4.312 4.170 0.011 0.000 0.288 85 I C 1.176 177.302 176.117 0.015 0.000 1.077 85 I CA -0.624 60.686 61.300 0.016 0.000 1.051 85 I CB 1.883 39.878 38.000 -0.009 0.000 1.234 85 I HN -0.009 nan 8.210 nan 0.000 0.425 86 K N 3.089 123.502 120.400 0.022 0.000 2.005 86 K HA -0.010 4.316 4.320 0.011 0.000 0.206 86 K C 0.962 177.603 176.600 0.068 0.000 1.044 86 K CA 0.787 57.089 56.287 0.025 0.000 0.942 86 K CB 0.089 32.548 32.500 -0.068 0.000 0.727 86 K HN 0.473 nan 8.250 nan 0.000 0.439 87 N N 1.309 120.078 118.700 0.114 0.000 2.892 87 N HA 0.021 4.767 4.740 0.011 0.000 0.300 87 N C 0.646 176.172 175.510 0.028 0.000 1.211 87 N CA -0.447 52.687 53.050 0.140 0.000 1.158 87 N CB 0.411 39.093 38.487 0.326 0.000 1.455 87 N HN 0.191 nan 8.380 nan 0.000 0.524 88 A N 2.936 125.759 122.820 0.006 0.000 1.865 88 A HA -0.194 4.132 4.320 0.011 0.000 0.217 88 A C 1.983 179.541 177.584 -0.044 0.000 1.191 88 A CA 1.040 53.054 52.037 -0.039 0.000 0.623 88 A CB -0.362 18.633 19.000 -0.007 0.000 0.826 88 A HN 0.702 nan 8.150 nan 0.000 0.444 89 I N -0.329 120.244 120.570 0.005 0.000 2.493 89 I HA -0.049 4.127 4.170 0.011 0.000 0.254 89 I C 2.199 178.340 176.117 0.039 0.000 1.160 89 I CA 1.327 62.639 61.300 0.020 0.000 1.445 89 I CB -0.269 37.754 38.000 0.038 0.000 1.086 89 I HN 0.258 nan 8.210 nan 0.000 0.433 90 G N -0.102 108.739 108.800 0.069 0.000 2.421 90 G HA2 -0.196 3.771 3.960 0.011 0.000 0.216 90 G HA3 -0.196 3.771 3.960 0.011 0.000 0.216 90 G C 1.582 176.511 174.900 0.049 0.000 1.171 90 G CA 1.092 46.308 45.100 0.192 0.000 0.775 90 G HN 0.335 nan 8.290 nan 0.000 0.543 91 V N 1.524 121.223 119.914 -0.358 0.000 2.515 91 V HA -0.083 4.043 4.120 0.011 0.000 0.250 91 V C 3.271 179.333 176.094 -0.053 0.000 1.058 91 V CA 1.784 63.813 62.300 -0.452 0.000 1.064 91 V CB -0.799 30.722 31.823 -0.504 0.000 0.675 91 V HN 0.472 nan 8.190 nan 0.000 0.461 92 A N -0.065 122.734 122.820 -0.036 0.000 1.902 92 A HA -0.191 4.135 4.320 0.011 0.000 0.217 92 A C 2.386 180.002 177.584 0.053 0.000 1.181 92 A CA 1.416 53.455 52.037 0.003 0.000 0.623 92 A CB -0.469 18.529 19.000 -0.003 0.000 0.818 92 A HN 0.355 nan 8.150 nan 0.000 0.443 93 R N -0.139 120.410 120.500 0.082 0.000 2.120 93 R HA -0.071 4.275 4.340 0.011 0.000 0.234 93 R C 1.709 178.101 176.300 0.153 0.000 1.123 93 R CA 1.133 57.293 56.100 0.100 0.000 0.975 93 R CB -0.343 30.026 30.300 0.114 0.000 0.866 93 R HN 0.399 nan 8.270 nan 0.000 0.446 94 K N 0.267 120.816 120.400 0.248 0.000 2.211 94 K HA -0.022 4.304 4.320 0.011 0.000 0.203 94 K C 2.035 178.913 176.600 0.463 0.000 1.050 94 K CA 0.675 57.224 56.287 0.436 0.000 0.945 94 K CB -0.155 32.639 32.500 0.490 0.000 0.732 94 K HN 0.059 nan 8.250 nan 0.000 0.451 95 V N 1.463 121.519 119.914 0.237 0.000 2.535 95 V HA -0.113 4.013 4.120 0.011 0.000 0.246 95 V C 2.323 178.450 176.094 0.055 0.000 1.045 95 V CA 0.848 63.177 62.300 0.048 0.000 1.058 95 V CB -0.451 31.301 31.823 -0.119 0.000 0.689 95 V HN 0.169 nan 8.190 nan 0.000 0.461 96 L N 0.124 121.377 121.223 0.051 0.000 1.988 96 L HA -0.143 4.203 4.340 0.011 0.000 0.207 96 L C 2.597 179.462 176.870 -0.008 0.000 1.071 96 L CA 1.877 56.727 54.840 0.016 0.000 0.744 96 L CB -0.302 41.765 42.059 0.012 0.000 0.893 96 L HN 0.298 nan 8.230 nan 0.000 0.433 97 E N -1.173 119.008 120.200 -0.032 0.000 2.204 97 E HA -0.174 4.182 4.350 0.011 0.000 0.194 97 E C 1.265 177.647 176.600 -0.363 0.000 0.989 97 E CA 0.912 57.185 56.400 -0.211 0.000 0.824 97 E CB 0.047 29.562 29.700 -0.310 0.000 0.756 97 E HN 0.679 nan 8.360 nan 0.000 0.477 98 H N -0.837 118.304 119.070 0.117 0.000 2.893 98 H HA 0.150 4.712 4.556 0.010 0.000 0.270 98 H C 0.470 175.864 175.328 0.110 0.000 1.095 98 H CA 0.647 56.773 56.048 0.131 0.000 1.186 98 H CB 1.039 30.917 29.762 0.193 0.000 1.562 98 H HN 0.081 nan 8.280 nan 0.000 0.536 99 T N -1.647 112.986 114.554 0.132 0.000 2.896 99 T HA 0.201 4.558 4.350 0.011 0.000 0.297 99 T C 1.063 175.716 174.700 -0.079 0.000 1.108 99 T CA -0.542 61.555 62.100 -0.005 0.000 1.004 99 T CB 2.186 71.017 68.868 -0.060 0.000 1.159 99 T HN 0.036 nan 8.240 nan 0.000 0.499 100 T N -1.373 113.064 114.554 -0.195 0.000 3.188 100 T HA 0.201 4.557 4.350 0.011 0.000 0.250 100 T C 0.471 175.116 174.700 -0.092 0.000 1.077 100 T CA 0.021 62.039 62.100 -0.137 0.000 0.967 100 T CB -0.563 68.227 68.868 -0.130 0.000 1.006 100 T HN 0.669 nan 8.240 nan 0.000 0.552 101 H N 0.557 119.604 119.070 -0.037 0.000 2.490 101 H HA 0.490 5.052 4.556 0.010 0.000 0.354 101 H C 1.119 176.409 175.328 -0.063 0.000 1.365 101 H CA -0.664 55.349 56.048 -0.059 0.000 1.413 101 H CB 1.186 30.892 29.762 -0.094 0.000 1.631 101 H HN 0.085 nan 8.280 nan 0.000 0.607 102 T N -0.004 114.599 114.554 0.082 0.000 3.098 102 T HA 0.134 4.490 4.350 0.011 0.000 0.246 102 T C -0.013 174.665 174.700 -0.036 0.000 0.983 102 T CA 0.028 62.132 62.100 0.007 0.000 1.094 102 T CB 0.388 69.253 68.868 -0.005 0.000 1.035 102 T HN 0.204 nan 8.240 nan 0.000 0.456 103 L N 1.634 122.815 121.223 -0.070 0.000 2.410 103 L HA 0.733 5.080 4.340 0.011 0.000 0.270 103 L C -2.144 174.640 176.870 -0.143 0.000 0.983 103 L CA -0.835 53.946 54.840 -0.098 0.000 0.822 103 L CB 1.577 43.588 42.059 -0.081 0.000 1.285 103 L HN -0.032 nan 8.230 nan 0.000 0.409 104 L N 5.628 126.761 121.223 -0.151 0.000 2.386 104 L HA 0.852 5.198 4.340 0.011 0.000 0.271 104 L C -0.514 176.289 176.870 -0.112 0.000 0.993 104 L CA -0.502 54.240 54.840 -0.163 0.000 0.819 104 L CB 2.197 44.108 42.059 -0.246 0.000 1.294 104 L HN 0.537 nan 8.230 nan 0.000 0.414 105 V N -0.143 119.719 119.914 -0.086 0.000 3.102 105 V HA 1.079 5.205 4.120 0.011 0.000 0.312 105 V C 0.322 176.394 176.094 -0.038 0.000 1.135 105 V CA 0.033 62.298 62.300 -0.059 0.000 1.022 105 V CB 1.136 32.925 31.823 -0.057 0.000 1.056 105 V HN 1.170 nan 8.190 nan 0.000 0.436 106 G N 2.508 111.292 108.800 -0.028 0.000 2.569 106 G HA2 -0.277 3.689 3.960 0.011 0.000 0.259 106 G HA3 -0.277 3.689 3.960 0.011 0.000 0.259 106 G C 0.624 175.523 174.900 -0.003 0.000 1.263 106 G CA 1.095 46.187 45.100 -0.015 0.000 0.928 106 G HN 1.996 nan 8.290 nan 0.000 0.572 107 E N -0.335 119.867 120.200 0.004 0.000 2.338 107 E HA 0.046 4.402 4.350 0.011 0.000 0.197 107 E C 2.293 178.907 176.600 0.023 0.000 1.007 107 E CA 1.685 58.093 56.400 0.013 0.000 0.849 107 E CB -0.178 29.530 29.700 0.013 0.000 0.774 107 E HN 0.348 nan 8.360 nan 0.000 0.506 108 S N 0.896 116.608 115.700 0.019 0.000 2.387 108 S HA 0.015 4.491 4.470 0.011 0.000 0.226 108 S C 2.073 176.708 174.600 0.060 0.000 1.026 108 S CA 0.783 59.002 58.200 0.032 0.000 0.972 108 S CB -0.019 63.188 63.200 0.012 0.000 0.814 108 S HN 0.521 nan 8.310 nan 0.000 0.477 109 A N 1.145 123.986 122.820 0.036 0.000 2.119 109 A HA -0.008 4.318 4.320 0.011 0.000 0.217 109 A C 2.141 179.786 177.584 0.101 0.000 1.153 109 A CA 1.435 53.504 52.037 0.054 0.000 0.692 109 A CB -0.825 18.167 19.000 -0.013 0.000 0.799 109 A HN 0.450 nan 8.150 nan 0.000 0.458 110 T N -0.297 114.295 114.554 0.063 0.000 2.770 110 T HA -0.090 4.266 4.350 0.011 0.000 0.263 110 T C 1.988 176.731 174.700 0.071 0.000 1.039 110 T CA 1.871 64.001 62.100 0.051 0.000 1.142 110 T CB -0.460 68.427 68.868 0.032 0.000 0.868 110 T HN 0.508 nan 8.240 nan 0.000 0.435 111 T N 1.861 116.462 114.554 0.079 0.000 2.833 111 T HA -0.016 4.341 4.350 0.011 0.000 0.269 111 T C 1.527 176.286 174.700 0.099 0.000 1.054 111 T CA 0.821 62.965 62.100 0.074 0.000 1.135 111 T CB -0.413 68.495 68.868 0.068 0.000 0.869 111 T HN 0.402 nan 8.240 nan 0.000 0.466 112 F N 2.146 122.099 119.950 0.006 0.000 2.128 112 F HA 0.170 4.703 4.527 0.010 0.000 0.295 112 F C 2.442 178.257 175.800 0.025 0.000 1.100 112 F CA 0.847 58.854 58.000 0.012 0.000 1.260 112 F CB -0.615 38.389 39.000 0.006 0.000 1.009 112 F HN 0.123 nan 8.300 nan 0.000 0.476 113 A N 0.325 123.198 122.820 0.089 0.000 1.908 113 A HA -0.258 4.069 4.320 0.011 0.000 0.218 113 A C 2.164 179.809 177.584 0.100 0.000 1.181 113 A CA 1.996 54.031 52.037 -0.003 0.000 0.627 113 A CB -0.958 18.009 19.000 -0.054 0.000 0.818 113 A HN 0.632 nan 8.150 nan 0.000 0.445 114 Q N -0.313 119.515 119.800 0.047 0.000 2.124 114 Q HA -0.117 4.229 4.340 0.011 0.000 0.202 114 Q C 2.415 178.396 176.000 -0.032 0.000 0.977 114 Q CA 1.673 57.497 55.803 0.035 0.000 0.850 114 Q CB -0.184 28.566 28.738 0.020 0.000 0.901 114 Q HN 0.709 nan 8.270 nan 0.000 0.429 115 S N 0.559 116.195 115.700 -0.107 0.000 2.383 115 S HA -0.046 4.430 4.470 0.011 0.000 0.227 115 S C 1.696 176.175 174.600 -0.202 0.000 1.026 115 S CA 0.831 58.935 58.200 -0.159 0.000 0.981 115 S CB -0.005 63.068 63.200 -0.212 0.000 0.818 115 S HN 0.315 nan 8.310 nan 0.000 0.472 116 M N 0.631 120.084 119.600 -0.245 0.000 2.700 116 M HA 0.118 4.604 4.480 0.011 0.000 0.249 116 M C 1.665 177.902 176.300 -0.105 0.000 1.082 116 M CA 0.704 55.905 55.300 -0.165 0.000 1.077 116 M CB -1.598 30.975 32.600 -0.045 0.000 1.477 116 M HN 0.549 nan 8.290 nan 0.000 0.529 117 G N 0.141 108.882 108.800 -0.098 0.000 2.141 117 G HA2 -0.244 3.722 3.960 0.011 0.000 0.231 117 G HA3 -0.244 3.722 3.960 0.011 0.000 0.231 117 G C -0.115 174.635 174.900 -0.251 0.000 0.984 117 G CA -0.503 44.489 45.100 -0.180 0.000 0.660 117 G HN 0.384 nan 8.290 nan 0.000 0.525 118 F N 0.934 120.837 119.950 -0.079 0.000 2.412 118 F HA 0.527 5.061 4.527 0.011 0.000 0.348 118 F C 1.124 176.895 175.800 -0.049 0.000 1.102 118 F CA -1.032 56.937 58.000 -0.052 0.000 1.196 118 F CB 0.723 39.703 39.000 -0.033 0.000 1.144 118 F HN -0.095 nan 8.300 nan 0.000 0.541 119 I N 3.878 124.493 120.570 0.075 0.000 2.436 119 I HA -0.016 4.160 4.170 0.011 0.000 0.289 119 I C 0.337 176.477 176.117 0.039 0.000 1.083 119 I CA -0.191 61.124 61.300 0.026 0.000 1.372 119 I CB -0.042 37.947 38.000 -0.018 0.000 1.408 119 I HN 0.534 nan 8.210 nan 0.000 0.516 120 N N 8.301 127.016 118.700 0.025 0.000 2.475 120 N HA 0.085 4.832 4.740 0.011 0.000 0.267 120 N C -0.501 175.005 175.510 -0.006 0.000 1.169 120 N CA 0.276 53.336 53.050 0.016 0.000 0.947 120 N CB 0.726 39.221 38.487 0.013 0.000 1.061 120 N HN 0.703 nan 8.380 nan 0.000 0.466 121 E N 1.242 121.432 120.200 -0.016 0.000 2.375 121 E HA 0.140 4.497 4.350 0.011 0.000 0.280 121 E C -1.642 174.936 176.600 -0.036 0.000 0.972 121 E CA -0.912 55.466 56.400 -0.036 0.000 0.782 121 E CB 0.672 30.331 29.700 -0.068 0.000 1.229 121 E HN 0.302 nan 8.360 nan 0.000 0.439 122 D N 1.727 122.110 120.400 -0.029 0.000 2.493 122 D HA 0.018 4.665 4.640 0.011 0.000 0.240 122 D C 0.386 176.680 176.300 -0.009 0.000 1.142 122 D CA 0.201 54.194 54.000 -0.011 0.000 0.872 122 D CB 0.768 41.567 40.800 -0.002 0.000 1.173 122 D HN 0.530 nan 8.370 nan 0.000 0.467 123 L N 2.075 123.319 121.223 0.034 0.000 2.653 123 L HA 0.171 4.518 4.340 0.011 0.000 0.231 123 L C 0.466 177.459 176.870 0.206 0.000 1.153 123 L CA -0.181 54.731 54.840 0.120 0.000 0.933 123 L CB -0.133 42.002 42.059 0.126 0.000 1.175 123 L HN 0.192 nan 8.230 nan 0.000 0.473 124 S N 0.164 115.937 115.700 0.122 0.000 2.616 124 S HA 0.566 5.042 4.470 0.011 0.000 0.277 124 S C 0.375 175.054 174.600 0.133 0.000 1.234 124 S CA -0.498 57.763 58.200 0.101 0.000 1.028 124 S CB 1.677 64.901 63.200 0.040 0.000 0.988 124 S HN 0.358 nan 8.310 nan 0.000 0.522 125 T N -2.173 112.441 114.554 0.099 0.000 2.883 125 T HA 0.450 4.806 4.350 0.011 0.000 0.296 125 T C 1.025 175.756 174.700 0.051 0.000 1.117 125 T CA -0.464 61.691 62.100 0.092 0.000 1.006 125 T CB 1.379 70.297 68.868 0.083 0.000 1.191 125 T HN 0.339 nan 8.240 nan 0.000 0.508 126 S N 0.540 116.267 115.700 0.046 0.000 2.383 126 S HA -0.139 4.337 4.470 0.011 0.000 0.229 126 S C 2.302 176.921 174.600 0.032 0.000 1.030 126 S CA 1.794 60.017 58.200 0.038 0.000 1.002 126 S CB -1.153 62.067 63.200 0.034 0.000 0.829 126 S HN 0.996 nan 8.310 nan 0.000 0.467 127 A N 1.358 124.190 122.820 0.020 0.000 1.877 127 A HA -0.054 4.273 4.320 0.011 0.000 0.216 127 A C 2.517 180.106 177.584 0.009 0.000 1.186 127 A CA 2.273 54.314 52.037 0.007 0.000 0.620 127 A CB -1.395 17.596 19.000 -0.015 0.000 0.822 127 A HN 0.890 nan 8.150 nan 0.000 0.443 128 S N -0.322 115.379 115.700 0.002 0.000 2.370 128 S HA -0.277 4.199 4.470 0.011 0.000 0.226 128 S C 1.965 176.586 174.600 0.035 0.000 1.033 128 S CA 1.611 59.812 58.200 0.000 0.000 1.011 128 S CB -0.609 62.587 63.200 -0.007 0.000 0.852 128 S HN 0.684 nan 8.310 nan 0.000 0.457 129 Q N 1.003 120.832 119.800 0.048 0.000 2.123 129 Q HA 0.145 4.491 4.340 0.011 0.000 0.199 129 Q C 2.654 178.726 176.000 0.119 0.000 0.966 129 Q CA 1.106 56.962 55.803 0.088 0.000 0.845 129 Q CB -0.518 28.259 28.738 0.066 0.000 0.907 129 Q HN 0.772 nan 8.270 nan 0.000 0.439 130 A N 0.925 123.792 122.820 0.078 0.000 1.940 130 A HA -0.197 4.129 4.320 0.011 0.000 0.219 130 A C 2.023 179.656 177.584 0.082 0.000 1.176 130 A CA 1.144 53.224 52.037 0.071 0.000 0.631 130 A CB -0.526 18.501 19.000 0.046 0.000 0.814 130 A HN 0.309 nan 8.150 nan 0.000 0.446 131 L N -1.008 120.261 121.223 0.077 0.000 2.056 131 L HA -0.152 4.195 4.340 0.011 0.000 0.207 131 L C 2.442 179.382 176.870 0.118 0.000 1.078 131 L CA 2.347 57.232 54.840 0.075 0.000 0.749 131 L CB -0.678 41.404 42.059 0.037 0.000 0.901 131 L HN 0.650 nan 8.230 nan 0.000 0.433 132 H N -1.150 117.944 119.070 0.040 0.000 2.353 132 H HA -0.120 4.442 4.556 0.010 0.000 0.300 132 H C 2.180 177.629 175.328 0.202 0.000 1.090 132 H CA 1.658 57.748 56.048 0.070 0.000 1.327 132 H CB 0.309 30.085 29.762 0.023 0.000 1.383 132 H HN 0.542 nan 8.280 nan 0.000 0.508 133 S N 0.347 116.123 115.700 0.126 0.000 2.368 133 S HA -0.123 4.353 4.470 0.011 0.000 0.224 133 S C 1.641 176.281 174.600 0.067 0.000 1.029 133 S CA 1.303 59.551 58.200 0.080 0.000 0.988 133 S CB -0.177 63.082 63.200 0.099 0.000 0.838 133 S HN 0.343 nan 8.310 nan 0.000 0.462 134 D N 0.500 120.954 120.400 0.090 0.000 2.178 134 D HA -0.054 4.593 4.640 0.011 0.000 0.201 134 D C 1.272 177.638 176.300 0.109 0.000 0.980 134 D CA 0.847 54.894 54.000 0.080 0.000 0.842 134 D CB -0.449 40.397 40.800 0.078 0.000 0.948 134 D HN 0.669 nan 8.370 nan 0.000 0.472 135 W N 1.397 122.651 121.300 -0.076 0.000 2.379 135 W HA -0.058 4.608 4.660 0.011 0.000 0.307 135 W C 1.925 178.381 176.519 -0.104 0.000 1.200 135 W CA 0.989 58.285 57.345 -0.082 0.000 1.297 135 W CB -0.438 28.962 29.460 -0.098 0.000 1.140 135 W HN -0.113 nan 8.180 nan 0.000 0.507 136 L N 0.708 121.958 121.223 0.046 0.000 2.079 136 L HA -0.234 4.112 4.340 0.011 0.000 0.210 136 L C 2.576 179.349 176.870 -0.162 0.000 1.081 136 L CA 1.536 56.290 54.840 -0.143 0.000 0.752 136 L CB -1.340 40.690 42.059 -0.048 0.000 0.896 136 L HN 0.149 nan 8.230 nan 0.000 0.433 137 A N -0.380 122.391 122.820 -0.081 0.000 2.119 137 A HA -0.098 4.228 4.320 0.011 0.000 0.217 137 A C 2.086 179.611 177.584 -0.099 0.000 1.153 137 A CA 0.850 52.845 52.037 -0.069 0.000 0.692 137 A CB -0.299 18.687 19.000 -0.025 0.000 0.799 137 A HN 0.349 nan 8.150 nan 0.000 0.458 138 R N -0.828 119.585 120.500 -0.144 0.000 2.426 138 R HA 0.115 4.461 4.340 0.011 0.000 0.263 138 R C -0.431 175.714 176.300 -0.259 0.000 0.961 138 R CA 0.038 56.041 56.100 -0.161 0.000 1.086 138 R CB -0.028 30.204 30.300 -0.113 0.000 1.186 138 R HN 0.470 nan 8.270 nan 0.000 0.537 139 N N -0.340 118.178 118.700 -0.304 0.000 2.754 139 N HA -0.169 4.577 4.740 0.011 0.000 0.248 139 N C -0.818 174.375 175.510 -0.528 0.000 1.093 139 N CA 0.936 53.784 53.050 -0.336 0.000 0.699 139 N CB -2.004 36.340 38.487 -0.238 0.000 1.016 139 N HN 0.346 nan 8.380 nan 0.000 0.552 140 c N -1.133 116.868 118.600 -0.999 0.000 4.167 140 c HA -0.207 4.369 4.570 0.011 0.000 0.302 140 c C 0.065 173.651 174.090 -0.840 0.000 1.384 140 c CA 0.313 55.547 56.329 -1.823 0.000 2.041 140 c CB -1.723 39.915 42.510 -1.454 0.000 1.303 140 c HN 0.389 nan 8.230 nan 0.000 0.718 141 Q N 0.807 120.267 119.800 -0.568 0.000 2.333 141 Q HA 0.553 4.899 4.340 0.011 0.000 0.268 141 Q C -1.491 174.533 176.000 0.040 0.000 1.007 141 Q CA -1.034 54.667 55.803 -0.169 0.000 0.810 141 Q CB 2.110 30.754 28.738 -0.156 0.000 1.264 141 Q HN 0.500 nan 8.270 nan 0.000 0.452 142 P HA 0.351 nan 4.420 nan 0.000 0.282 142 P C -0.798 176.597 177.300 0.158 0.000 1.287 142 P CA -0.346 62.780 63.100 0.043 0.000 0.792 142 P CB 1.003 32.678 31.700 -0.043 0.000 1.163 143 N N -2.636 116.008 118.700 -0.093 0.000 3.106 143 N HA 0.203 4.949 4.740 0.011 0.000 0.253 143 N C -1.300 173.927 175.510 -0.472 0.000 1.506 143 N CA -0.696 52.339 53.050 -0.026 0.000 0.876 143 N CB -0.022 38.717 38.487 0.421 0.000 1.452 143 N HN 0.228 nan 8.380 nan 0.000 0.542 144 Y N -1.573 118.842 120.300 0.192 0.000 2.681 144 Y HA 0.459 5.015 4.550 0.011 0.000 0.267 144 Y C -0.684 175.134 175.900 -0.138 0.000 1.166 144 Y CA -0.768 57.324 58.100 -0.013 0.000 1.209 144 Y CB 0.035 38.433 38.460 -0.103 0.000 1.161 144 Y HN 0.362 nan 8.280 nan 0.000 0.534 145 W N 1.863 123.144 121.300 -0.032 0.000 2.415 145 W HA 0.667 5.333 4.660 0.011 0.000 0.355 145 W C 0.101 176.539 176.519 -0.135 0.000 1.161 145 W CA -0.916 56.351 57.345 -0.131 0.000 1.315 145 W CB 0.879 30.094 29.460 -0.408 0.000 1.261 145 W HN -0.134 nan 8.180 nan 0.000 0.636 146 R N 1.116 121.707 120.500 0.152 0.000 2.579 146 R HA 0.334 4.680 4.340 0.011 0.000 0.260 146 R C -1.129 175.216 176.300 0.076 0.000 1.103 146 R CA -0.964 55.179 56.100 0.071 0.000 0.942 146 R CB 0.790 31.119 30.300 0.047 0.000 1.251 146 R HN 0.526 nan 8.270 nan 0.000 0.450 147 N N -0.426 118.304 118.700 0.050 0.000 2.726 147 N HA -0.135 4.611 4.740 0.011 0.000 0.253 147 N C -0.913 174.637 175.510 0.068 0.000 1.059 147 N CA 1.231 54.312 53.050 0.053 0.000 0.701 147 N CB -1.353 37.166 38.487 0.053 0.000 0.899 147 N HN 0.823 nan 8.380 nan 0.000 0.548 148 V N -2.770 117.173 119.914 0.048 0.000 3.120 148 V HA 0.809 4.936 4.120 0.011 0.000 0.303 148 V C 0.090 176.228 176.094 0.073 0.000 1.238 148 V CA -1.423 60.911 62.300 0.056 0.000 1.008 148 V CB 2.625 34.458 31.823 0.016 0.000 1.064 148 V HN 0.296 nan 8.190 nan 0.000 0.434 149 I N 1.085 121.714 120.570 0.098 0.000 2.460 149 I HA 0.873 5.049 4.170 0.011 0.000 0.298 149 I C -2.536 173.669 176.117 0.146 0.000 0.989 149 I CA -2.282 59.079 61.300 0.103 0.000 1.173 149 I CB 2.459 40.482 38.000 0.038 0.000 1.338 149 I HN 0.602 nan 8.210 nan 0.000 0.456 150 P HA 0.049 nan 4.420 nan 0.000 0.276 150 P C -0.793 176.709 177.300 0.336 0.000 1.252 150 P CA -0.156 63.021 63.100 0.129 0.000 0.802 150 P CB 0.551 32.201 31.700 -0.084 0.000 1.035 151 D N 1.708 122.317 120.400 0.350 0.000 2.570 151 D HA -0.054 4.592 4.640 0.011 0.000 0.243 151 D C -1.425 175.007 176.300 0.220 0.000 1.171 151 D CA -1.046 53.100 54.000 0.243 0.000 0.879 151 D CB 0.055 40.971 40.800 0.194 0.000 1.143 151 D HN 0.123 nan 8.370 nan 0.000 0.511 152 P HA -0.113 nan 4.420 nan 0.000 0.220 152 P C 0.958 178.249 177.300 -0.015 0.000 1.148 152 P CA 1.080 64.154 63.100 -0.043 0.000 0.803 152 P CB 0.137 31.747 31.700 -0.150 0.000 0.782 153 S N -1.727 113.948 115.700 -0.043 0.000 2.562 153 S HA 0.100 4.576 4.470 0.011 0.000 0.221 153 S C 1.329 175.826 174.600 -0.170 0.000 0.975 153 S CA 0.519 58.667 58.200 -0.087 0.000 0.918 153 S CB -0.434 62.724 63.200 -0.070 0.000 0.772 153 S HN 0.242 nan 8.310 nan 0.000 0.531 154 K N -0.824 119.417 120.400 -0.265 0.000 2.511 154 K HA 0.293 4.620 4.320 0.011 0.000 0.206 154 K C -0.823 175.340 176.600 -0.729 0.000 1.333 154 K CA 0.117 56.060 56.287 -0.574 0.000 0.957 154 K CB 0.558 32.522 32.500 -0.893 0.000 1.172 154 K HN 0.317 nan 8.250 nan 0.000 0.547 155 Y N 0.034 120.321 120.300 -0.022 0.000 2.562 155 Y HA 0.370 4.926 4.550 0.011 0.000 0.343 155 Y C 0.163 176.014 175.900 -0.081 0.000 1.025 155 Y CA -1.573 56.486 58.100 -0.069 0.000 1.082 155 Y CB 1.020 39.436 38.460 -0.074 0.000 1.264 155 Y HN -0.152 nan 8.280 nan 0.000 0.478 156 c N 1.358 119.927 118.600 -0.052 0.000 2.459 156 c HA 0.661 5.237 4.570 0.011 0.000 0.374 156 c C 1.340 175.095 174.090 -0.558 0.000 1.241 156 c CA -0.367 55.824 56.329 -0.230 0.000 2.352 156 c CB 0.320 42.682 42.510 -0.248 0.000 2.490 156 c HN 1.048 nan 8.230 nan 0.000 0.583 157 G N 1.912 110.170 108.800 -0.904 0.000 2.486 157 G HA2 0.433 4.399 3.960 0.011 0.000 0.272 157 G HA3 0.433 4.399 3.960 0.011 0.000 0.272 157 G C -2.117 172.446 174.900 -0.561 0.000 1.426 157 G CA -0.249 44.049 45.100 -1.337 0.000 1.058 157 G HN 0.720 nan 8.290 nan 0.000 0.531 158 P HA 0.171 nan 4.420 nan 0.000 0.271 158 P C -1.371 175.641 177.300 -0.480 0.000 1.226 158 P CA 0.164 63.031 63.100 -0.388 0.000 0.765 158 P CB 0.375 31.977 31.700 -0.164 0.000 0.835 159 Y N 1.810 121.877 120.300 -0.389 0.000 2.354 159 Y HA 0.432 4.988 4.550 0.010 0.000 0.322 159 Y C 1.165 176.937 175.900 -0.214 0.000 1.253 159 Y CA -0.270 57.613 58.100 -0.362 0.000 1.272 159 Y CB 1.378 39.468 38.460 -0.616 0.000 1.255 159 Y HN 0.256 nan 8.280 nan 0.000 0.500 160 K N 2.558 122.992 120.400 0.056 0.000 2.385 160 K HA 0.449 4.775 4.320 0.011 0.000 0.248 160 K C -2.928 173.717 176.600 0.076 0.000 0.955 160 K CA -2.257 54.062 56.287 0.053 0.000 0.816 160 K CB 1.614 34.127 32.500 0.023 0.000 1.250 160 K HN 0.287 nan 8.250 nan 0.000 0.434 161 P HA 0.064 nan 4.420 nan 0.000 0.272 161 P C -2.293 175.042 177.300 0.058 0.000 1.223 161 P CA -0.845 62.305 63.100 0.083 0.000 0.784 161 P CB -0.240 31.509 31.700 0.081 0.000 0.923 162 P HA 0.000 nan 4.420 nan 0.000 0.216 162 P CA 0.000 63.124 63.100 0.039 0.000 0.800 162 P CB 0.000 31.723 31.700 0.038 0.000 0.726