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 1kk4_1_D DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREVI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.335 55.300 0.059 0.000 0.988 1 M CB 0.000 32.624 32.600 0.041 0.000 1.302 2 G N 3.039 111.883 108.800 0.073 0.000 2.741 2 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.222 2 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.222 2 G C -3.040 171.953 174.900 0.155 0.000 1.364 2 G CA -0.340 44.820 45.100 0.100 0.000 0.866 2 G HN 0.604 nan 8.290 nan 0.000 0.555 3 P HA 0.453 nan 4.420 nan 0.000 0.301 3 P C -0.797 176.708 177.300 0.341 0.000 1.309 3 P CA -0.891 62.386 63.100 0.295 0.000 0.782 3 P CB 0.794 32.722 31.700 0.381 0.000 1.282 4 N N 0.919 119.795 118.700 0.293 0.000 2.439 4 N HA 0.142 4.882 4.740 -0.000 0.000 0.249 4 N C -1.674 173.908 175.510 0.120 0.000 1.003 4 N CA -2.167 50.993 53.050 0.183 0.000 0.942 4 N CB 0.835 39.400 38.487 0.131 0.000 1.115 4 N HN 0.105 nan 8.380 nan 0.000 0.505 5 P HA -0.148 nan 4.420 nan 0.000 0.222 5 P C 1.268 178.367 177.300 -0.335 0.000 1.142 5 P CA 1.041 63.681 63.100 -0.765 0.000 0.788 5 P CB 0.329 31.324 31.700 -1.176 0.000 0.767 6 M N -0.931 118.605 119.600 -0.107 0.000 2.388 6 M HA 0.031 4.511 4.480 -0.000 0.000 0.265 6 M C 1.057 177.406 176.300 0.082 0.000 1.088 6 M CA 0.392 55.677 55.300 -0.024 0.000 1.134 6 M CB -1.110 31.482 32.600 -0.013 0.000 1.384 6 M HN -0.096 nan 8.290 nan 0.000 0.447 7 K N 1.263 121.761 120.400 0.163 0.000 2.395 7 K HA 0.010 4.329 4.320 -0.000 0.000 0.283 7 K C 1.173 177.893 176.600 0.199 0.000 1.068 7 K CA -0.097 56.300 56.287 0.183 0.000 1.039 7 K CB 0.583 33.197 32.500 0.190 0.000 0.924 7 K HN 0.222 nan 8.250 nan 0.000 0.468 8 M N 2.601 122.267 119.600 0.111 0.000 2.144 8 M HA -0.216 4.264 4.480 -0.000 0.000 0.260 8 M C -0.034 176.120 176.300 -0.243 0.000 1.067 8 M CA 1.817 57.099 55.300 -0.029 0.000 1.095 8 M CB 0.027 32.619 32.600 -0.012 0.000 1.365 8 M HN 0.491 nan 8.290 nan 0.000 0.406 9 Y N -0.622 119.683 120.300 0.008 0.000 2.863 9 Y HA 0.219 4.769 4.550 -0.000 0.000 0.348 9 Y C -1.608 174.228 175.900 -0.106 0.000 1.028 9 Y CA -2.103 55.957 58.100 -0.066 0.000 1.213 9 Y CB 0.161 38.603 38.460 -0.030 0.000 1.120 9 Y HN 0.076 nan 8.280 nan 0.000 0.598 10 P HA -0.196 nan 4.420 nan 0.000 0.215 10 P C 0.285 177.541 177.300 -0.073 0.000 1.157 10 P CA 1.434 64.437 63.100 -0.162 0.000 0.874 10 P CB 0.734 32.072 31.700 -0.604 0.000 0.790 11 I N 1.007 121.517 120.570 -0.101 0.000 2.396 11 I HA 0.078 4.248 4.170 -0.000 0.000 0.289 11 I C 1.109 177.217 176.117 -0.015 0.000 1.056 11 I CA -0.381 60.885 61.300 -0.057 0.000 1.365 11 I CB 0.199 38.150 38.000 -0.082 0.000 1.407 11 I HN -0.059 nan 8.210 nan 0.000 0.509 12 E N 4.823 125.016 120.200 -0.013 0.000 2.414 12 E HA 0.096 4.445 4.350 -0.000 0.000 0.263 12 E C 0.699 177.283 176.600 -0.027 0.000 1.000 12 E CA 0.373 56.765 56.400 -0.012 0.000 0.914 12 E CB 0.631 30.327 29.700 -0.007 0.000 0.948 12 E HN 0.913 nan 8.360 nan 0.000 0.444 13 G N 4.130 112.906 108.800 -0.041 0.000 2.367 13 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.295 13 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.295 13 G C -0.319 174.552 174.900 -0.049 0.000 1.019 13 G CA 0.693 45.763 45.100 -0.050 0.000 1.224 13 G HN 0.526 nan 8.290 nan 0.000 0.510 14 N N -0.283 118.379 118.700 -0.062 0.000 3.429 14 N HA 0.055 4.795 4.740 -0.000 0.000 0.221 14 N C 0.224 175.723 175.510 -0.020 0.000 1.195 14 N CA -0.637 52.393 53.050 -0.033 0.000 0.938 14 N CB 0.537 39.015 38.487 -0.015 0.000 1.609 14 N HN 0.206 nan 8.380 nan 0.000 0.704 15 K N 1.282 121.648 120.400 -0.056 0.000 2.493 15 K HA 0.142 4.462 4.320 -0.000 0.000 0.207 15 K C 0.727 177.491 176.600 0.274 0.000 1.033 15 K CA -0.152 56.105 56.287 -0.051 0.000 1.161 15 K CB 0.627 32.961 32.500 -0.277 0.000 0.873 15 K HN 0.426 nan 8.250 nan 0.000 0.491 16 S N 0.081 115.885 115.700 0.174 0.000 2.433 16 S HA 0.065 4.535 4.470 -0.000 0.000 0.216 16 S C 0.760 175.409 174.600 0.083 0.000 1.031 16 S CA -0.016 58.247 58.200 0.104 0.000 0.931 16 S CB 0.325 63.541 63.200 0.026 0.000 0.875 16 S HN -0.006 nan 8.310 nan 0.000 0.553 17 V N 4.366 124.308 119.914 0.046 0.000 2.637 17 V HA 0.359 4.479 4.120 -0.000 0.000 0.296 17 V C -0.085 175.977 176.094 -0.053 0.000 1.046 17 V CA 0.022 62.314 62.300 -0.013 0.000 1.066 17 V CB 0.578 32.328 31.823 -0.121 0.000 0.968 17 V HN 0.682 nan 8.190 nan 0.000 0.483 18 Q N 3.898 123.645 119.800 -0.088 0.000 2.462 18 Q HA 0.521 4.861 4.340 -0.000 0.000 0.285 18 Q C -1.682 174.272 176.000 -0.077 0.000 1.035 18 Q CA -0.845 54.802 55.803 -0.259 0.000 0.799 18 Q CB 2.026 30.541 28.738 -0.371 0.000 1.452 18 Q HN 0.496 nan 8.270 nan 0.000 0.404 19 F N 1.634 121.539 119.950 -0.075 0.000 2.411 19 F HA 0.304 4.830 4.527 -0.001 0.000 0.355 19 F C 1.472 177.234 175.800 -0.063 0.000 1.117 19 F CA -0.773 57.208 58.000 -0.033 0.000 1.139 19 F CB 0.988 39.952 39.000 -0.060 0.000 1.120 19 F HN 0.562 nan 8.300 nan 0.000 0.493 20 I N 3.175 123.844 120.570 0.165 0.000 2.142 20 I HA -0.311 3.859 4.170 -0.000 0.000 0.240 20 I C 2.626 178.766 176.117 0.038 0.000 1.078 20 I CA 1.279 62.618 61.300 0.064 0.000 1.343 20 I CB -0.297 37.698 38.000 -0.008 0.000 1.046 20 I HN 0.634 nan 8.210 nan 0.000 0.405 21 K N 0.691 121.080 120.400 -0.017 0.000 2.097 21 K HA -0.237 4.083 4.320 -0.000 0.000 0.214 21 K C -0.486 176.099 176.600 -0.026 0.000 1.052 21 K CA 2.361 58.617 56.287 -0.051 0.000 0.932 21 K CB -1.197 31.221 32.500 -0.136 0.000 0.716 21 K HN 0.215 nan 8.250 nan 0.000 0.455 22 P HA -0.151 nan 4.420 nan 0.000 0.216 22 P C 1.419 178.726 177.300 0.010 0.000 1.150 22 P CA 1.386 64.487 63.100 0.001 0.000 0.837 22 P CB -0.038 31.677 31.700 0.025 0.000 0.786 23 I N -1.416 119.165 120.570 0.018 0.000 2.206 23 I HA -0.154 4.015 4.170 -0.000 0.000 0.239 23 I C 2.429 178.560 176.117 0.023 0.000 1.078 23 I CA 1.158 62.473 61.300 0.024 0.000 1.367 23 I CB -0.733 37.288 38.000 0.036 0.000 1.078 23 I HN -0.161 nan 8.210 nan 0.000 0.413 24 L N 0.381 121.623 121.223 0.032 0.000 2.093 24 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 24 L C 2.451 179.327 176.870 0.010 0.000 1.085 24 L CA 1.357 56.211 54.840 0.023 0.000 0.755 24 L CB -0.803 41.283 42.059 0.044 0.000 0.904 24 L HN 0.335 nan 8.230 nan 0.000 0.435 25 E N 1.009 121.211 120.200 0.003 0.000 2.187 25 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 25 E C 1.847 178.446 176.600 -0.003 0.000 1.004 25 E CA 1.730 58.128 56.400 -0.004 0.000 0.813 25 E CB -0.081 29.612 29.700 -0.012 0.000 0.736 25 E HN 0.491 nan 8.360 nan 0.000 0.468 26 K N 1.042 121.442 120.400 -0.000 0.000 2.878 26 K HA 0.092 4.412 4.320 -0.000 0.000 0.242 26 K C 0.351 176.947 176.600 -0.006 0.000 0.985 26 K CA 0.550 56.836 56.287 -0.002 0.000 1.168 26 K CB -0.651 31.851 32.500 0.003 0.000 0.993 26 K HN 0.019 nan 8.250 nan 0.000 0.476 27 L N -0.237 120.982 121.223 -0.006 0.000 2.388 27 L HA 0.416 4.756 4.340 -0.000 0.000 0.264 27 L C -0.296 176.564 176.870 -0.017 0.000 0.998 27 L CA -0.909 53.924 54.840 -0.012 0.000 0.817 27 L CB 2.548 44.607 42.059 0.000 0.000 1.338 27 L HN 0.371 nan 8.230 nan 0.000 0.414 28 E N 1.388 121.561 120.200 -0.045 0.000 2.283 28 E HA 0.159 4.509 4.350 -0.000 0.000 0.271 28 E C -0.233 176.328 176.600 -0.066 0.000 1.031 28 E CA -0.368 55.998 56.400 -0.055 0.000 0.868 28 E CB 0.683 30.338 29.700 -0.074 0.000 1.094 28 E HN 0.509 nan 8.360 nan 0.000 0.401 29 N N 0.464 119.148 118.700 -0.027 0.000 2.725 29 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 29 N C -1.680 173.912 175.510 0.136 0.000 1.103 29 N CA 0.660 53.726 53.050 0.026 0.000 0.707 29 N CB -0.844 37.623 38.487 -0.033 0.000 1.043 29 N HN 0.124 nan 8.380 nan 0.000 0.553 30 V N 0.103 120.066 119.914 0.082 0.000 2.612 30 V HA 0.319 4.439 4.120 -0.000 0.000 0.301 30 V C -0.162 175.948 176.094 0.026 0.000 1.059 30 V CA -0.682 61.663 62.300 0.076 0.000 0.886 30 V CB 2.398 34.273 31.823 0.087 0.000 1.007 30 V HN 0.068 nan 8.190 nan 0.000 0.426 31 E N 2.944 123.150 120.200 0.010 0.000 2.199 31 E HA 0.796 5.145 4.350 -0.000 0.000 0.269 31 E C -1.429 175.158 176.600 -0.023 0.000 0.899 31 E CA -0.548 55.846 56.400 -0.010 0.000 0.772 31 E CB 2.679 32.370 29.700 -0.013 0.000 1.155 31 E HN 0.441 nan 8.360 nan 0.000 0.408 32 V N 1.923 121.815 119.914 -0.037 0.000 2.760 32 V HA 0.501 4.621 4.120 -0.000 0.000 0.309 32 V C 0.493 176.531 176.094 -0.094 0.000 1.077 32 V CA -1.009 61.258 62.300 -0.055 0.000 0.910 32 V CB 1.996 33.798 31.823 -0.035 0.000 1.008 32 V HN 0.819 nan 8.190 nan 0.000 0.424 33 G N 2.045 110.774 108.800 -0.118 0.000 2.664 33 G HA2 0.294 4.254 3.960 -0.000 0.000 0.242 33 G HA3 0.294 4.254 3.960 -0.000 0.000 0.242 33 G C 0.741 175.492 174.900 -0.248 0.000 1.225 33 G CA -0.120 44.884 45.100 -0.160 0.000 0.849 33 G HN 0.771 nan 8.290 nan 0.000 0.581 34 E N 0.426 120.425 120.200 -0.335 0.000 2.007 34 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 34 E C 1.621 177.687 176.600 -0.890 0.000 0.999 34 E CA 1.566 57.614 56.400 -0.587 0.000 0.811 34 E CB -0.392 28.918 29.700 -0.651 0.000 0.762 34 E HN 0.693 nan 8.360 nan 0.000 0.450 35 Y N 1.561 121.416 120.300 -0.742 0.000 2.470 35 Y HA 0.160 4.709 4.550 -0.001 0.000 0.284 35 Y C 0.620 176.362 175.900 -0.263 0.000 1.188 35 Y CA -0.209 57.423 58.100 -0.780 0.000 1.269 35 Y CB 0.352 38.244 38.460 -0.948 0.000 1.094 35 Y HN -0.211 nan 8.280 nan 0.000 0.518 36 S N 1.286 116.923 115.700 -0.104 0.000 2.531 36 S HA 0.175 4.645 4.470 -0.000 0.000 0.279 36 S C -0.468 174.264 174.600 0.220 0.000 1.305 36 S CA -0.451 57.779 58.200 0.050 0.000 1.058 36 S CB -0.191 62.961 63.200 -0.081 0.000 0.899 36 S HN 0.440 nan 8.310 nan 0.000 0.493 37 Y N 1.093 121.477 120.300 0.141 0.000 2.686 37 Y HA 0.800 5.350 4.550 -0.000 0.000 0.330 37 Y C -1.132 174.779 175.900 0.018 0.000 1.082 37 Y CA -1.728 56.451 58.100 0.130 0.000 1.158 37 Y CB 0.891 39.430 38.460 0.132 0.000 1.333 37 Y HN 0.516 nan 8.280 nan 0.000 0.519 38 Y N 1.225 121.475 120.300 -0.084 0.000 2.361 38 Y HA 0.348 4.898 4.550 -0.001 0.000 0.328 38 Y C -1.547 174.379 175.900 0.044 0.000 1.044 38 Y CA -1.640 56.312 58.100 -0.247 0.000 1.085 38 Y CB 1.476 39.687 38.460 -0.415 0.000 1.194 38 Y HN 0.817 nan 8.280 nan 0.000 0.438 39 D N 4.157 124.274 120.400 -0.471 0.000 2.352 39 D HA 0.113 4.753 4.640 -0.000 0.000 0.245 39 D C -0.291 175.543 176.300 -0.778 0.000 1.224 39 D CA 0.510 54.301 54.000 -0.348 0.000 0.879 39 D CB 1.097 41.831 40.800 -0.110 0.000 1.057 39 D HN 0.526 nan 8.370 nan 0.000 0.491 40 S N 3.242 118.653 115.700 -0.482 0.000 2.549 40 S HA -0.028 4.442 4.470 -0.000 0.000 0.286 40 S C 1.242 175.747 174.600 -0.159 0.000 1.314 40 S CA -0.169 57.853 58.200 -0.296 0.000 1.062 40 S CB 0.936 64.150 63.200 0.024 0.000 0.865 40 S HN 0.541 nan 8.310 nan 0.000 0.498 41 K N 3.431 123.805 120.400 -0.043 0.000 2.029 41 K HA 0.167 4.486 4.320 -0.000 0.000 0.205 41 K C 0.825 177.446 176.600 0.034 0.000 1.042 41 K CA 1.181 57.476 56.287 0.014 0.000 0.949 41 K CB 0.041 32.591 32.500 0.084 0.000 0.740 41 K HN 0.572 nan 8.250 nan 0.000 0.442 42 N N -1.259 117.480 118.700 0.065 0.000 2.241 42 N HA 0.166 4.906 4.740 -0.000 0.000 0.238 42 N C -0.232 175.318 175.510 0.067 0.000 1.244 42 N CA 0.713 53.796 53.050 0.055 0.000 0.880 42 N CB 1.782 40.301 38.487 0.053 0.000 1.179 42 N HN 0.480 nan 8.380 nan 0.000 0.513 43 G N 1.349 110.202 108.800 0.089 0.000 2.195 43 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.224 43 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.224 43 G C 0.094 175.086 174.900 0.153 0.000 0.990 43 G CA 0.122 45.288 45.100 0.112 0.000 0.639 43 G HN 0.434 nan 8.290 nan 0.000 0.514 44 E N 1.872 122.170 120.200 0.163 0.000 2.408 44 E HA 0.402 4.752 4.350 -0.000 0.000 0.259 44 E C 0.400 177.145 176.600 0.242 0.000 1.110 44 E CA 0.684 57.185 56.400 0.169 0.000 0.929 44 E CB 0.345 30.132 29.700 0.144 0.000 0.971 44 E HN 0.687 nan 8.360 nan 0.000 0.438 45 T N -0.386 114.273 114.554 0.176 0.000 2.907 45 T HA 0.241 4.591 4.350 -0.000 0.000 0.284 45 T C 0.738 175.506 174.700 0.114 0.000 1.004 45 T CA -0.822 61.386 62.100 0.179 0.000 1.063 45 T CB 0.526 69.463 68.868 0.115 0.000 0.992 45 T HN 0.396 nan 8.240 nan 0.000 0.483 46 F N 2.154 122.020 119.950 -0.141 0.000 2.271 46 F HA -0.153 4.373 4.527 -0.001 0.000 0.302 46 F C 2.019 177.667 175.800 -0.252 0.000 1.063 46 F CA 1.651 59.413 58.000 -0.396 0.000 1.362 46 F CB -0.494 38.245 39.000 -0.435 0.000 1.060 46 F HN 0.781 nan 8.300 nan 0.000 0.521 47 D N -0.784 119.506 120.400 -0.182 0.000 2.309 47 D HA -0.173 4.467 4.640 -0.000 0.000 0.212 47 D C 1.449 177.591 176.300 -0.263 0.000 0.968 47 D CA 0.657 54.517 54.000 -0.233 0.000 0.882 47 D CB -0.423 40.317 40.800 -0.099 0.000 0.918 47 D HN 0.251 nan 8.370 nan 0.000 0.503 48 K N 0.133 120.401 120.400 -0.219 0.000 2.418 48 K HA 0.038 4.357 4.320 -0.000 0.000 0.195 48 K C 1.788 178.230 176.600 -0.264 0.000 1.035 48 K CA 0.332 56.511 56.287 -0.180 0.000 1.003 48 K CB 0.126 32.576 32.500 -0.083 0.000 0.793 48 K HN 0.198 nan 8.250 nan 0.000 0.494 49 Q N 0.027 119.556 119.800 -0.453 0.000 2.408 49 Q HA 0.200 4.540 4.340 -0.000 0.000 0.205 49 Q C 0.527 176.197 176.000 -0.550 0.000 0.919 49 Q CA 0.206 55.699 55.803 -0.516 0.000 0.932 49 Q CB 0.422 28.713 28.738 -0.744 0.000 1.058 49 Q HN 0.279 nan 8.270 nan 0.000 0.517 50 I N 1.791 122.025 120.570 -0.559 0.000 2.321 50 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 50 I C -0.347 175.564 176.117 -0.343 0.000 0.998 50 I CA -0.333 60.706 61.300 -0.435 0.000 1.227 50 I CB 0.893 38.654 38.000 -0.398 0.000 1.368 50 I HN -0.140 nan 8.210 nan 0.000 0.466 51 L N 5.749 126.755 121.223 -0.362 0.000 2.286 51 L HA 0.472 4.811 4.340 -0.000 0.000 0.265 51 L C -0.357 176.249 176.870 -0.439 0.000 1.012 51 L CA -1.042 53.485 54.840 -0.521 0.000 0.818 51 L CB 0.567 42.131 42.059 -0.825 0.000 1.337 51 L HN 0.510 nan 8.230 nan 0.000 0.438 52 Y N -0.661 119.477 120.300 -0.270 0.000 3.086 52 Y HA -0.312 4.238 4.550 -0.001 0.000 0.214 52 Y C 0.501 175.981 175.900 -0.700 0.000 1.174 52 Y CA 0.418 58.141 58.100 -0.629 0.000 1.167 52 Y CB -1.933 36.273 38.460 -0.423 0.000 1.285 52 Y HN 0.512 nan 8.280 nan 0.000 0.562 53 H N 0.652 119.445 119.070 -0.462 0.000 2.821 53 H HA 0.286 4.842 4.556 -0.000 0.000 0.262 53 H C -0.533 174.716 175.328 -0.132 0.000 1.402 53 H CA -0.611 55.276 56.048 -0.268 0.000 1.293 53 H CB -0.022 29.646 29.762 -0.157 0.000 1.533 53 H HN 0.353 nan 8.280 nan 0.000 0.528 54 Y N 5.409 125.748 120.300 0.066 0.000 2.341 54 Y HA 0.142 4.692 4.550 -0.000 0.000 0.340 54 Y C -1.494 174.349 175.900 -0.095 0.000 0.997 54 Y CA -2.653 55.428 58.100 -0.031 0.000 1.149 54 Y CB 1.110 39.577 38.460 0.012 0.000 1.171 54 Y HN 0.625 nan 8.280 nan 0.000 0.494 55 P HA -0.294 nan 4.420 nan 0.000 0.215 55 P C 1.585 178.886 177.300 0.002 0.000 1.163 55 P CA 1.497 64.560 63.100 -0.062 0.000 0.894 55 P CB 0.180 31.844 31.700 -0.061 0.000 0.791 56 I N -1.691 118.896 120.570 0.029 0.000 3.055 56 I HA -0.178 3.992 4.170 -0.000 0.000 0.277 56 I C 1.185 177.330 176.117 0.046 0.000 1.306 56 I CA 1.136 62.452 61.300 0.027 0.000 1.426 56 I CB -0.249 37.759 38.000 0.012 0.000 1.081 56 I HN -0.082 nan 8.210 nan 0.000 0.502 57 L N -0.314 120.950 121.223 0.069 0.000 2.701 57 L HA 0.170 4.510 4.340 -0.000 0.000 0.238 57 L C 0.880 177.782 176.870 0.053 0.000 1.106 57 L CA 0.048 54.930 54.840 0.069 0.000 0.898 57 L CB -0.116 42.004 42.059 0.101 0.000 1.188 57 L HN 0.246 nan 8.230 nan 0.000 0.508 58 N N 1.213 119.939 118.700 0.043 0.000 2.714 58 N HA -0.166 4.573 4.740 -0.000 0.000 0.250 58 N C -0.506 175.041 175.510 0.062 0.000 1.117 58 N CA 0.985 54.058 53.050 0.037 0.000 0.719 58 N CB -0.802 37.699 38.487 0.024 0.000 1.081 58 N HN 0.512 nan 8.380 nan 0.000 0.557 59 D N -0.325 120.136 120.400 0.102 0.000 2.302 59 D HA 0.290 4.930 4.640 -0.000 0.000 0.248 59 D C 0.083 176.491 176.300 0.181 0.000 1.094 59 D CA 0.118 54.178 54.000 0.100 0.000 0.897 59 D CB 0.888 41.728 40.800 0.067 0.000 1.200 59 D HN 0.186 nan 8.370 nan 0.000 0.429 60 K N 0.749 121.203 120.400 0.090 0.000 2.207 60 K HA 0.479 4.799 4.320 -0.000 0.000 0.255 60 K C -0.792 175.801 176.600 -0.011 0.000 0.941 60 K CA -1.197 55.144 56.287 0.091 0.000 0.825 60 K CB 2.186 34.717 32.500 0.052 0.000 1.119 60 K HN 0.297 nan 8.250 nan 0.000 0.430 61 L N 2.482 123.684 121.223 -0.034 0.000 2.280 61 L HA 0.375 4.715 4.340 -0.000 0.000 0.287 61 L C -1.333 175.510 176.870 -0.044 0.000 1.023 61 L CA -0.086 54.688 54.840 -0.109 0.000 0.819 61 L CB 0.702 42.626 42.059 -0.225 0.000 1.212 61 L HN 0.453 nan 8.230 nan 0.000 0.420 62 K N 5.868 126.238 120.400 -0.050 0.000 2.345 62 K HA 0.692 5.012 4.320 -0.000 0.000 0.255 62 K C -1.277 175.289 176.600 -0.056 0.000 0.934 62 K CA -0.235 56.027 56.287 -0.043 0.000 0.801 62 K CB 2.153 34.629 32.500 -0.040 0.000 1.137 62 K HN 0.553 nan 8.250 nan 0.000 0.424 63 I N 1.787 122.323 120.570 -0.057 0.000 2.498 63 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 63 I C 0.762 176.815 176.117 -0.107 0.000 1.032 63 I CA -0.698 60.556 61.300 -0.076 0.000 1.073 63 I CB 2.145 40.116 38.000 -0.049 0.000 1.251 63 I HN 0.750 nan 8.210 nan 0.000 0.426 64 G N 5.333 114.043 108.800 -0.150 0.000 2.468 64 G HA2 0.328 4.288 3.960 -0.000 0.000 0.264 64 G HA3 0.328 4.288 3.960 -0.000 0.000 0.264 64 G C -0.413 174.377 174.900 -0.182 0.000 1.460 64 G CA -0.405 44.577 45.100 -0.198 0.000 1.060 64 G HN 0.577 nan 8.290 nan 0.000 0.543 65 K N -1.652 118.626 120.400 -0.204 0.000 2.295 65 K HA 0.506 4.825 4.320 -0.000 0.000 0.239 65 K C -0.813 175.774 176.600 -0.022 0.000 0.991 65 K CA -1.043 55.140 56.287 -0.174 0.000 0.845 65 K CB 1.764 34.164 32.500 -0.168 0.000 1.197 65 K HN 0.354 nan 8.250 nan 0.000 0.441 66 F N -1.063 118.949 119.950 0.103 0.000 3.074 66 F HA -0.259 4.267 4.527 -0.001 0.000 0.289 66 F C -0.060 175.812 175.800 0.120 0.000 0.863 66 F CA -0.139 57.978 58.000 0.194 0.000 1.121 66 F CB -1.799 37.365 39.000 0.273 0.000 1.169 66 F HN 0.433 nan 8.300 nan 0.000 0.570 67 C N 0.626 119.999 119.300 0.121 0.000 2.463 67 C HA 0.569 5.029 4.460 -0.000 0.000 0.380 67 C C 0.988 175.957 174.990 -0.036 0.000 1.264 67 C CA -0.308 58.725 59.018 0.026 0.000 2.161 67 C CB 1.235 28.928 27.740 -0.078 0.000 2.515 67 C HN 0.391 nan 8.230 nan 0.000 0.565 68 S N 2.895 118.567 115.700 -0.047 0.000 2.498 68 S HA 0.538 5.008 4.470 -0.000 0.000 0.324 68 S C -0.505 173.968 174.600 -0.212 0.000 1.071 68 S CA -0.212 57.801 58.200 -0.311 0.000 1.113 68 S CB 0.213 63.431 63.200 0.029 0.000 0.976 68 S HN 0.533 nan 8.310 nan 0.000 0.462 69 I N 3.291 123.570 120.570 -0.486 0.000 2.354 69 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 69 I C 1.107 177.163 176.117 -0.101 0.000 1.007 69 I CA -0.610 60.566 61.300 -0.207 0.000 1.167 69 I CB 1.207 39.034 38.000 -0.288 0.000 1.320 69 I HN 0.646 nan 8.210 nan 0.000 0.458 70 G N 7.521 116.336 108.800 0.026 0.000 2.664 70 G HA2 0.218 4.178 3.960 -0.000 0.000 0.242 70 G HA3 0.218 4.178 3.960 -0.000 0.000 0.242 70 G C -2.504 172.413 174.900 0.028 0.000 1.225 70 G CA -0.736 44.388 45.100 0.041 0.000 0.849 70 G HN 0.338 nan 8.290 nan 0.000 0.581 71 P HA 0.174 nan 4.420 nan 0.000 0.271 71 P C 0.852 178.235 177.300 0.138 0.000 1.216 71 P CA 1.105 64.173 63.100 -0.054 0.000 0.776 71 P CB 1.158 32.802 31.700 -0.094 0.000 0.881 72 G N 1.417 110.390 108.800 0.287 0.000 2.199 72 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.254 72 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.254 72 G C 0.096 175.109 174.900 0.190 0.000 0.982 72 G CA -0.016 45.207 45.100 0.204 0.000 0.632 72 G HN 0.538 nan 8.290 nan 0.000 0.529 73 V N 1.857 121.930 119.914 0.266 0.000 2.644 73 V HA 0.395 4.515 4.120 -0.000 0.000 0.305 73 V C 0.854 177.031 176.094 0.138 0.000 1.053 73 V CA 1.390 63.802 62.300 0.187 0.000 1.186 73 V CB 1.106 33.062 31.823 0.221 0.000 0.895 73 V HN 0.393 nan 8.190 nan 0.000 0.490 74 T N 6.531 121.108 114.554 0.038 0.000 2.861 74 T HA 0.641 4.991 4.350 -0.000 0.000 0.287 74 T C -0.403 174.251 174.700 -0.078 0.000 1.003 74 T CA -0.282 61.787 62.100 -0.052 0.000 0.977 74 T CB 1.327 70.163 68.868 -0.054 0.000 0.996 74 T HN 0.394 nan 8.240 nan 0.000 0.448 75 I N 3.587 124.063 120.570 -0.157 0.000 2.382 75 I HA 0.427 4.597 4.170 -0.000 0.000 0.285 75 I C -0.537 175.475 176.117 -0.174 0.000 1.007 75 I CA -0.629 60.579 61.300 -0.153 0.000 1.142 75 I CB 1.168 39.058 38.000 -0.184 0.000 1.289 75 I HN 0.487 nan 8.210 nan 0.000 0.453 76 I N 7.000 127.503 120.570 -0.111 0.000 2.307 76 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 76 I C 0.264 176.341 176.117 -0.068 0.000 1.021 76 I CA -0.447 60.816 61.300 -0.061 0.000 1.224 76 I CB 0.828 38.843 38.000 0.026 0.000 1.376 76 I HN 0.449 nan 8.210 nan 0.000 0.470 77 M N 4.172 123.714 119.600 -0.096 0.000 1.960 77 M HA 0.197 4.677 4.480 -0.000 0.000 0.229 77 M C 1.390 177.663 176.300 -0.045 0.000 1.234 77 M CA -0.066 55.161 55.300 -0.121 0.000 0.952 77 M CB -0.072 32.402 32.600 -0.210 0.000 1.294 77 M HN 0.415 nan 8.290 nan 0.000 0.514 78 N N 0.406 119.081 118.700 -0.042 0.000 2.571 78 N HA -0.032 4.708 4.740 -0.000 0.000 0.189 78 N C 1.277 176.759 175.510 -0.047 0.000 1.154 78 N CA 0.630 53.663 53.050 -0.029 0.000 0.907 78 N CB -0.113 38.372 38.487 -0.004 0.000 0.977 78 N HN 0.798 nan 8.380 nan 0.000 0.449 79 G N 0.615 109.347 108.800 -0.113 0.000 2.535 79 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.218 79 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.218 79 G C 1.379 176.159 174.900 -0.200 0.000 1.122 79 G CA 0.665 45.649 45.100 -0.194 0.000 0.769 79 G HN 0.357 nan 8.290 nan 0.000 0.549 80 A N 0.127 122.754 122.820 -0.323 0.000 2.267 80 A HA 0.241 4.560 4.320 -0.000 0.000 0.213 80 A C 0.884 178.372 177.584 -0.159 0.000 1.192 80 A CA -0.376 51.350 52.037 -0.518 0.000 0.851 80 A CB 0.029 18.551 19.000 -0.796 0.000 0.881 80 A HN 0.251 nan 8.150 nan 0.000 0.494 81 N N 1.530 120.190 118.700 -0.065 0.000 2.497 81 N HA 0.093 4.833 4.740 -0.000 0.000 0.268 81 N C -0.546 175.036 175.510 0.119 0.000 1.171 81 N CA 0.413 53.468 53.050 0.009 0.000 0.948 81 N CB 0.157 38.643 38.487 -0.002 0.000 1.069 81 N HN 0.498 nan 8.380 nan 0.000 0.460 82 H N 0.557 119.578 119.070 -0.082 0.000 2.488 82 H HA 0.183 4.739 4.556 0.000 0.000 0.347 82 H C 0.550 175.856 175.328 -0.038 0.000 1.174 82 H CA -0.772 55.236 56.048 -0.068 0.000 1.307 82 H CB 1.855 31.573 29.762 -0.074 0.000 1.517 82 H HN 0.376 nan 8.280 nan 0.000 0.554 83 R N 2.222 122.763 120.500 0.067 0.000 2.643 83 R HA 0.043 4.383 4.340 -0.000 0.000 0.270 83 R C 0.379 176.717 176.300 0.063 0.000 1.061 83 R CA 0.097 56.225 56.100 0.047 0.000 1.107 83 R CB 0.388 30.706 30.300 0.030 0.000 0.999 83 R HN 0.756 nan 8.270 nan 0.000 0.460 84 M N 2.390 122.018 119.600 0.045 0.000 3.039 84 M HA 0.187 4.667 4.480 -0.000 0.000 0.442 84 M C -0.693 175.624 176.300 0.030 0.000 1.408 84 M CA -0.453 54.871 55.300 0.041 0.000 0.804 84 M CB 0.964 33.582 32.600 0.030 0.000 1.471 84 M HN 0.558 nan 8.290 nan 0.000 0.516 85 D N 0.606 121.024 120.400 0.029 0.000 2.336 85 D HA 0.321 4.961 4.640 -0.000 0.000 0.229 85 D C 0.784 177.099 176.300 0.024 0.000 1.061 85 D CA 0.665 54.678 54.000 0.021 0.000 0.875 85 D CB 0.644 41.455 40.800 0.018 0.000 0.904 85 D HN 0.566 nan 8.370 nan 0.000 0.525 86 G N 0.261 109.082 108.800 0.034 0.000 2.704 86 G HA2 0.196 4.155 3.960 -0.000 0.000 0.118 86 G HA3 0.196 4.155 3.960 -0.000 0.000 0.118 86 G C -1.224 173.710 174.900 0.056 0.000 1.197 86 G CA -0.142 44.981 45.100 0.038 0.000 1.152 86 G HN 0.169 nan 8.290 nan 0.000 0.571 87 S N 0.217 115.968 115.700 0.084 0.000 2.549 87 S HA 0.398 4.868 4.470 -0.000 0.000 0.279 87 S C 1.549 176.215 174.600 0.110 0.000 1.321 87 S CA 0.944 59.209 58.200 0.108 0.000 1.054 87 S CB 0.944 64.250 63.200 0.178 0.000 0.899 87 S HN 1.296 nan 8.310 nan 0.000 0.497 88 T N 2.563 117.178 114.554 0.102 0.000 3.129 88 T HA 0.115 4.465 4.350 -0.000 0.000 0.251 88 T C 0.329 175.116 174.700 0.145 0.000 1.117 88 T CA -0.126 62.055 62.100 0.135 0.000 1.034 88 T CB -0.522 68.420 68.868 0.124 0.000 0.968 88 T HN 0.641 nan 8.240 nan 0.000 0.526 89 Y N 4.251 124.477 120.300 -0.122 0.000 2.442 89 Y HA 0.316 4.866 4.550 -0.001 0.000 0.330 89 Y C -2.048 173.609 175.900 -0.405 0.000 1.129 89 Y CA -2.605 55.299 58.100 -0.327 0.000 1.365 89 Y CB 1.087 39.120 38.460 -0.712 0.000 1.233 89 Y HN 0.043 nan 8.280 nan 0.000 0.529 90 P HA 0.045 nan 4.420 nan 0.000 0.218 90 P C 0.411 177.626 177.300 -0.143 0.000 1.793 90 P CA 0.319 63.170 63.100 -0.414 0.000 0.941 90 P CB -0.757 30.616 31.700 -0.546 0.000 1.919 91 F N 1.998 122.032 119.950 0.140 0.000 2.082 91 F HA -0.365 4.162 4.527 -0.000 0.000 0.298 91 F C 2.348 178.423 175.800 0.459 0.000 1.091 91 F CA 2.463 60.607 58.000 0.239 0.000 1.230 91 F CB -1.479 37.315 39.000 -0.344 0.000 0.983 91 F HN 0.239 nan 8.300 nan 0.000 0.485 92 N N 0.847 119.802 118.700 0.425 0.000 2.149 92 N HA -0.237 4.502 4.740 -0.000 0.000 0.188 92 N C 1.614 177.244 175.510 0.200 0.000 1.019 92 N CA 1.281 54.528 53.050 0.328 0.000 0.857 92 N CB -0.791 37.803 38.487 0.179 0.000 0.997 92 N HN 0.365 nan 8.380 nan 0.000 0.426 93 L N -1.015 120.205 121.223 -0.005 0.000 2.349 93 L HA 0.006 4.346 4.340 -0.000 0.000 0.220 93 L C 0.650 177.315 176.870 -0.340 0.000 1.130 93 L CA 1.352 56.022 54.840 -0.284 0.000 0.791 93 L CB -0.249 41.451 42.059 -0.598 0.000 0.918 93 L HN 0.218 nan 8.230 nan 0.000 0.444 94 F N -0.539 119.536 119.950 0.208 0.000 2.695 94 F HA 0.412 4.938 4.527 -0.001 0.000 0.303 94 F C 1.786 177.643 175.800 0.094 0.000 1.091 94 F CA 0.157 58.249 58.000 0.153 0.000 1.300 94 F CB -0.623 38.497 39.000 0.199 0.000 1.071 94 F HN 0.152 nan 8.300 nan 0.000 0.578 95 G N 1.087 110.052 108.800 0.276 0.000 2.581 95 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.289 95 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.289 95 G C 0.532 175.499 174.900 0.112 0.000 1.303 95 G CA 0.231 45.438 45.100 0.178 0.000 0.931 95 G HN 0.455 nan 8.290 nan 0.000 0.555 96 N N -0.253 118.469 118.700 0.037 0.000 2.776 96 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 96 N C 1.489 176.987 175.510 -0.020 0.000 1.111 96 N CA 2.501 55.525 53.050 -0.043 0.000 0.711 96 N CB -1.350 37.043 38.487 -0.157 0.000 1.065 96 N HN 2.508 nan 8.380 nan 0.000 0.556 97 G N -1.362 107.492 108.800 0.089 0.000 2.284 97 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.216 97 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.216 97 G C 0.541 175.652 174.900 0.352 0.000 1.009 97 G CA 0.370 45.567 45.100 0.163 0.000 0.625 97 G HN 0.278 nan 8.290 nan 0.000 0.501 98 W N 2.159 123.561 121.300 0.170 0.000 2.699 98 W HA 0.304 4.964 4.660 0.000 0.000 0.249 98 W C 2.088 178.769 176.519 0.269 0.000 1.280 98 W CA 1.298 58.828 57.345 0.309 0.000 1.345 98 W CB -0.295 29.386 29.460 0.367 0.000 1.128 98 W HN 0.621 nan 8.180 nan 0.000 0.642 99 E N 0.596 120.992 120.200 0.326 0.000 2.338 99 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 99 E C 1.679 178.306 176.600 0.045 0.000 1.007 99 E CA 1.241 57.743 56.400 0.171 0.000 0.849 99 E CB -0.692 29.069 29.700 0.102 0.000 0.774 99 E HN 0.328 nan 8.360 nan 0.000 0.506 100 K N 0.492 120.838 120.400 -0.090 0.000 2.515 100 K HA -0.063 4.257 4.320 -0.000 0.000 0.196 100 K C 0.417 176.824 176.600 -0.321 0.000 1.038 100 K CA 0.905 57.047 56.287 -0.242 0.000 0.967 100 K CB -0.129 32.171 32.500 -0.333 0.000 0.780 100 K HN 0.307 nan 8.250 nan 0.000 0.483 101 H N 0.694 119.788 119.070 0.040 0.000 2.577 101 H HA 0.193 4.749 4.556 -0.000 0.000 0.306 101 H C -0.315 175.031 175.328 0.030 0.000 1.109 101 H CA -0.583 55.472 56.048 0.012 0.000 1.063 101 H CB -0.341 29.402 29.762 -0.031 0.000 1.535 101 H HN 0.136 nan 8.280 nan 0.000 0.532 102 M N 3.577 123.228 119.600 0.085 0.000 2.245 102 M HA 0.121 4.601 4.480 -0.000 0.000 0.344 102 M C -2.055 174.273 176.300 0.046 0.000 1.170 102 M CA -1.080 54.252 55.300 0.053 0.000 1.135 102 M CB 0.679 33.291 32.600 0.019 0.000 1.574 102 M HN 0.064 nan 8.290 nan 0.000 0.452 103 P HA 0.280 nan 4.420 nan 0.000 0.279 103 P C -1.506 175.804 177.300 0.017 0.000 1.252 103 P CA -0.478 62.639 63.100 0.028 0.000 0.811 103 P CB 0.744 32.457 31.700 0.022 0.000 1.035 104 K N 0.532 120.942 120.400 0.016 0.000 2.107 104 K HA 0.243 4.563 4.320 -0.000 0.000 0.251 104 K C 1.531 178.139 176.600 0.012 0.000 1.012 104 K CA -0.651 55.643 56.287 0.011 0.000 0.920 104 K CB 0.478 32.985 32.500 0.011 0.000 1.033 104 K HN 0.347 nan 8.250 nan 0.000 0.478 105 L N 1.218 122.448 121.223 0.011 0.000 2.046 105 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 105 L C 1.375 178.254 176.870 0.015 0.000 1.077 105 L CA 1.521 56.369 54.840 0.014 0.000 0.747 105 L CB -0.412 41.655 42.059 0.013 0.000 0.896 105 L HN 0.749 nan 8.230 nan 0.000 0.432 106 D N -1.929 118.478 120.400 0.012 0.000 2.352 106 D HA -0.143 4.497 4.640 -0.000 0.000 0.232 106 D C 1.657 177.964 176.300 0.012 0.000 1.055 106 D CA 0.366 54.373 54.000 0.012 0.000 0.891 106 D CB -0.056 40.749 40.800 0.009 0.000 0.897 106 D HN 0.333 nan 8.370 nan 0.000 0.529 107 Q N -0.422 119.386 119.800 0.014 0.000 2.384 107 Q HA 0.255 4.595 4.340 -0.000 0.000 0.207 107 Q C 0.151 176.161 176.000 0.018 0.000 0.904 107 Q CA -0.041 55.772 55.803 0.016 0.000 0.933 107 Q CB 0.719 29.468 28.738 0.018 0.000 1.077 107 Q HN 0.341 nan 8.270 nan 0.000 0.522 108 L N 3.252 124.485 121.223 0.017 0.000 2.292 108 L HA 0.291 4.631 4.340 -0.000 0.000 0.284 108 L C -2.051 174.829 176.870 0.017 0.000 1.065 108 L CA -2.020 52.831 54.840 0.019 0.000 0.806 108 L CB 0.843 42.915 42.059 0.022 0.000 1.175 108 L HN -0.092 nan 8.230 nan 0.000 0.431 109 P HA 0.094 nan 4.420 nan 0.000 0.267 109 P C -0.616 176.688 177.300 0.006 0.000 1.328 109 P CA 0.056 63.162 63.100 0.009 0.000 0.990 109 P CB 0.021 31.725 31.700 0.006 0.000 1.168 110 I N 4.532 125.107 120.570 0.008 0.000 2.312 110 I HA 0.135 4.305 4.170 -0.000 0.000 0.291 110 I C 1.524 177.641 176.117 0.001 0.000 1.031 110 I CA -0.364 60.941 61.300 0.007 0.000 1.293 110 I CB 1.425 39.434 38.000 0.014 0.000 1.403 110 I HN 0.215 nan 8.210 nan 0.000 0.484 111 K N 4.274 124.671 120.400 -0.006 0.000 2.365 111 K HA 0.191 4.511 4.320 -0.000 0.000 0.197 111 K C 0.937 177.530 176.600 -0.012 0.000 1.042 111 K CA 0.352 56.632 56.287 -0.011 0.000 0.987 111 K CB 0.464 32.953 32.500 -0.019 0.000 0.779 111 K HN 0.954 nan 8.250 nan 0.000 0.484 112 G N 1.427 110.222 108.800 -0.009 0.000 2.362 112 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.517 112 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.517 112 G C -1.751 173.138 174.900 -0.017 0.000 1.256 112 G CA -0.888 44.207 45.100 -0.009 0.000 1.027 112 G HN 0.046 nan 8.290 nan 0.000 0.491 113 D N 0.300 120.689 120.400 -0.018 0.000 2.283 113 D HA 0.600 5.239 4.640 -0.000 0.000 0.248 113 D C 0.258 176.529 176.300 -0.049 0.000 1.072 113 D CA 0.310 54.293 54.000 -0.029 0.000 0.929 113 D CB 1.249 42.038 40.800 -0.018 0.000 1.182 113 D HN 0.402 nan 8.370 nan 0.000 0.433 114 T N 1.425 115.935 114.554 -0.073 0.000 2.756 114 T HA 0.540 4.890 4.350 -0.000 0.000 0.290 114 T C 0.198 174.854 174.700 -0.073 0.000 0.985 114 T CA -0.406 61.646 62.100 -0.080 0.000 0.955 114 T CB 0.172 68.973 68.868 -0.112 0.000 0.930 114 T HN 0.128 nan 8.240 nan 0.000 0.451 115 I N 3.923 124.455 120.570 -0.063 0.000 2.436 115 I HA 0.494 4.663 4.170 -0.000 0.000 0.289 115 I C -0.442 175.631 176.117 -0.075 0.000 1.010 115 I CA -0.675 60.587 61.300 -0.063 0.000 1.098 115 I CB 1.803 39.773 38.000 -0.051 0.000 1.266 115 I HN 0.476 nan 8.210 nan 0.000 0.434 116 I N 5.278 125.796 120.570 -0.086 0.000 2.411 116 I HA 0.368 4.538 4.170 -0.000 0.000 0.284 116 I C 0.986 177.014 176.117 -0.147 0.000 1.012 116 I CA -0.417 60.819 61.300 -0.106 0.000 1.119 116 I CB 1.563 39.507 38.000 -0.093 0.000 1.261 116 I HN 0.708 nan 8.210 nan 0.000 0.448 117 G N 6.184 114.877 108.800 -0.179 0.000 2.504 117 G HA2 0.016 3.976 3.960 -0.000 0.000 0.291 117 G HA3 0.016 3.976 3.960 -0.000 0.000 0.291 117 G C -0.007 174.667 174.900 -0.375 0.000 1.345 117 G CA -0.406 44.533 45.100 -0.269 0.000 1.090 117 G HN 0.679 nan 8.290 nan 0.000 0.591 118 N N -0.369 117.942 118.700 -0.648 0.000 2.492 118 N HA 0.258 4.998 4.740 -0.000 0.000 0.289 118 N C -0.505 174.566 175.510 -0.732 0.000 1.133 118 N CA -0.315 52.254 53.050 -0.801 0.000 0.961 118 N CB 1.519 39.097 38.487 -1.514 0.000 1.186 118 N HN 0.528 nan 8.380 nan 0.000 0.493 119 D N -0.202 119.980 120.400 -0.362 0.000 2.746 119 D HA -0.149 4.491 4.640 -0.000 0.000 0.236 119 D C -1.295 174.944 176.300 -0.100 0.000 1.129 119 D CA 0.501 54.440 54.000 -0.101 0.000 0.691 119 D CB -0.826 39.946 40.800 -0.046 0.000 1.077 119 D HN 0.180 nan 8.370 nan 0.000 0.432 120 V N 0.725 120.581 119.914 -0.096 0.000 2.472 120 V HA 0.547 4.666 4.120 -0.000 0.000 0.290 120 V C 0.128 176.279 176.094 0.096 0.000 1.037 120 V CA -0.652 61.614 62.300 -0.055 0.000 0.908 120 V CB 1.573 33.324 31.823 -0.120 0.000 0.985 120 V HN 0.326 nan 8.190 nan 0.000 0.454 121 W N 7.041 128.290 121.300 -0.084 0.000 2.393 121 W HA 0.699 5.359 4.660 0.001 0.000 0.315 121 W C -1.161 175.319 176.519 -0.066 0.000 1.009 121 W CA -1.694 55.615 57.345 -0.060 0.000 1.313 121 W CB 0.779 30.232 29.460 -0.012 0.000 1.269 121 W HN 0.412 nan 8.180 nan 0.000 0.420 122 I N 6.292 126.818 120.570 -0.074 0.000 2.331 122 I HA 0.455 4.624 4.170 -0.000 0.000 0.292 122 I C 1.344 177.292 176.117 -0.281 0.000 0.998 122 I CA -0.581 60.586 61.300 -0.222 0.000 1.267 122 I CB 1.034 38.975 38.000 -0.098 0.000 1.386 122 I HN 0.579 nan 8.210 nan 0.000 0.476 123 G N 5.012 113.570 108.800 -0.403 0.000 2.667 123 G HA2 0.150 4.109 3.960 -0.000 0.000 0.250 123 G HA3 0.150 4.109 3.960 -0.000 0.000 0.250 123 G C -0.160 174.684 174.900 -0.093 0.000 1.212 123 G CA -0.645 44.283 45.100 -0.286 0.000 0.874 123 G HN 0.750 nan 8.290 nan 0.000 0.561 124 K N -0.124 120.260 120.400 -0.028 0.000 2.380 124 K HA 0.062 4.382 4.320 -0.000 0.000 0.267 124 K C -0.396 176.208 176.600 0.007 0.000 0.990 124 K CA 0.349 56.645 56.287 0.015 0.000 0.946 124 K CB 0.425 32.941 32.500 0.028 0.000 0.937 124 K HN 0.412 nan 8.250 nan 0.000 0.491 125 D N -0.471 119.952 120.400 0.038 0.000 2.911 125 D HA -0.141 4.499 4.640 -0.000 0.000 0.227 125 D C -0.478 175.825 176.300 0.006 0.000 1.164 125 D CA 0.740 54.757 54.000 0.028 0.000 0.782 125 D CB -1.342 39.467 40.800 0.016 0.000 1.094 125 D HN 0.326 nan 8.370 nan 0.000 0.425 126 V N 0.473 120.387 119.914 0.001 0.000 2.649 126 V HA 0.266 4.386 4.120 -0.000 0.000 0.292 126 V C 0.892 176.980 176.094 -0.010 0.000 1.055 126 V CA -0.438 61.849 62.300 -0.023 0.000 1.023 126 V CB 2.031 33.827 31.823 -0.045 0.000 0.992 126 V HN -0.053 nan 8.190 nan 0.000 0.480 127 V N 6.305 126.206 119.914 -0.022 0.000 2.417 127 V HA 0.497 4.616 4.120 -0.000 0.000 0.291 127 V C -0.190 175.884 176.094 -0.033 0.000 1.024 127 V CA -0.391 61.894 62.300 -0.024 0.000 0.861 127 V CB 1.612 33.422 31.823 -0.021 0.000 0.985 127 V HN 0.624 nan 8.190 nan 0.000 0.436 128 I N 5.612 126.159 120.570 -0.038 0.000 2.389 128 I HA 0.426 4.595 4.170 -0.000 0.000 0.288 128 I C -0.134 175.953 176.117 -0.050 0.000 0.999 128 I CA -0.517 60.755 61.300 -0.046 0.000 1.129 128 I CB 1.737 39.708 38.000 -0.049 0.000 1.288 128 I HN 0.400 nan 8.210 nan 0.000 0.444 129 M N 6.639 126.212 119.600 -0.045 0.000 2.197 129 M HA 0.403 4.883 4.480 -0.000 0.000 0.305 129 M C -2.336 173.934 176.300 -0.051 0.000 1.162 129 M CA -2.745 52.529 55.300 -0.042 0.000 1.099 129 M CB -0.679 31.899 32.600 -0.036 0.000 1.430 129 M HN 0.126 nan 8.290 nan 0.000 0.481 130 P HA 0.175 nan 4.420 nan 0.000 0.266 130 P C 0.648 177.921 177.300 -0.046 0.000 1.195 130 P CA 0.554 63.622 63.100 -0.053 0.000 0.768 130 P CB 0.233 31.908 31.700 -0.043 0.000 0.838 131 G N 0.956 109.726 108.800 -0.050 0.000 2.203 131 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.263 131 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.263 131 G C 0.157 175.033 174.900 -0.039 0.000 1.012 131 G CA -0.100 44.976 45.100 -0.040 0.000 0.749 131 G HN 0.548 nan 8.290 nan 0.000 0.512 132 V N 0.071 119.956 119.914 -0.047 0.000 2.686 132 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 132 V C 0.593 176.657 176.094 -0.049 0.000 1.057 132 V CA 0.065 62.338 62.300 -0.045 0.000 1.012 132 V CB 1.787 33.581 31.823 -0.049 0.000 1.006 132 V HN 0.453 nan 8.190 nan 0.000 0.477 133 K N 4.972 125.345 120.400 -0.045 0.000 2.376 133 K HA 0.645 4.964 4.320 -0.000 0.000 0.257 133 K C -1.471 175.097 176.600 -0.054 0.000 0.939 133 K CA -0.560 55.698 56.287 -0.048 0.000 0.809 133 K CB 1.396 33.874 32.500 -0.037 0.000 1.121 133 K HN 0.590 nan 8.250 nan 0.000 0.425 134 I N 4.011 124.540 120.570 -0.069 0.000 2.382 134 I HA 0.284 4.454 4.170 -0.000 0.000 0.285 134 I C 0.709 176.765 176.117 -0.102 0.000 1.007 134 I CA -0.797 60.454 61.300 -0.082 0.000 1.142 134 I CB 1.783 39.728 38.000 -0.091 0.000 1.289 134 I HN 0.809 nan 8.210 nan 0.000 0.453 135 G N 4.661 113.408 108.800 -0.088 0.000 2.732 135 G HA2 0.060 4.020 3.960 -0.000 0.000 0.244 135 G HA3 0.060 4.020 3.960 -0.000 0.000 0.244 135 G C -0.173 174.616 174.900 -0.185 0.000 1.226 135 G CA -0.504 44.537 45.100 -0.098 0.000 0.860 135 G HN 0.596 nan 8.290 nan 0.000 0.583 136 D N -0.325 119.938 120.400 -0.229 0.000 2.399 136 D HA 0.300 4.940 4.640 -0.000 0.000 0.241 136 D C 1.354 177.251 176.300 -0.672 0.000 1.133 136 D CA 1.224 54.961 54.000 -0.440 0.000 0.890 136 D CB 0.804 41.307 40.800 -0.496 0.000 1.201 136 D HN 0.882 nan 8.370 nan 0.000 0.432 137 G N 0.305 108.654 108.800 -0.752 0.000 2.179 137 G HA2 -0.154 3.805 3.960 -0.000 0.000 0.257 137 G HA3 -0.154 3.805 3.960 -0.000 0.000 0.257 137 G C 0.380 174.966 174.900 -0.523 0.000 1.010 137 G CA 0.414 44.953 45.100 -0.934 0.000 0.736 137 G HN 0.831 nan 8.290 nan 0.000 0.513 138 A N -0.693 121.939 122.820 -0.312 0.000 2.302 138 A HA 0.816 5.136 4.320 -0.000 0.000 0.285 138 A C 0.144 177.669 177.584 -0.098 0.000 1.105 138 A CA -0.349 51.588 52.037 -0.167 0.000 0.816 138 A CB 0.758 19.673 19.000 -0.142 0.000 1.067 138 A HN 0.751 nan 8.150 nan 0.000 0.489 139 I N 1.834 122.351 120.570 -0.087 0.000 2.389 139 I HA 0.315 4.485 4.170 -0.000 0.000 0.288 139 I C -0.826 175.162 176.117 -0.216 0.000 0.999 139 I CA -0.572 60.653 61.300 -0.126 0.000 1.129 139 I CB 2.035 39.994 38.000 -0.068 0.000 1.288 139 I HN 0.289 nan 8.210 nan 0.000 0.444 140 V N 6.124 125.865 119.914 -0.288 0.000 2.350 140 V HA 0.516 4.635 4.120 -0.000 0.000 0.276 140 V C 0.669 176.554 176.094 -0.349 0.000 1.028 140 V CA -0.746 61.402 62.300 -0.253 0.000 0.860 140 V CB 1.259 32.968 31.823 -0.190 0.000 0.990 140 V HN 0.828 nan 8.190 nan 0.000 0.453 141 A N 4.429 127.084 122.820 -0.276 0.000 2.498 141 A HA 0.638 4.958 4.320 -0.000 0.000 0.239 141 A C 0.973 178.428 177.584 -0.214 0.000 1.068 141 A CA 0.341 52.216 52.037 -0.270 0.000 0.766 141 A CB 0.159 19.053 19.000 -0.177 0.000 1.003 141 A HN 1.499 nan 8.150 nan 0.000 0.497 142 A N 2.158 124.856 122.820 -0.204 0.000 2.586 142 A HA 0.297 4.616 4.320 -0.000 0.000 0.231 142 A C 0.855 178.388 177.584 -0.085 0.000 1.055 142 A CA 0.785 52.745 52.037 -0.127 0.000 0.756 142 A CB -0.723 18.226 19.000 -0.084 0.000 0.988 142 A HN 1.518 nan 8.150 nan 0.000 0.509 143 N N -0.423 118.241 118.700 -0.059 0.000 2.735 143 N HA -0.142 4.597 4.740 -0.000 0.000 0.248 143 N C -0.318 175.163 175.510 -0.048 0.000 1.083 143 N CA 1.215 54.240 53.050 -0.042 0.000 0.703 143 N CB -1.191 37.277 38.487 -0.031 0.000 1.005 143 N HN 0.591 nan 8.380 nan 0.000 0.550 144 S N -0.511 115.151 115.700 -0.062 0.000 2.654 144 S HA 0.658 5.127 4.470 -0.000 0.000 0.283 144 S C 0.132 174.703 174.600 -0.049 0.000 1.180 144 S CA -0.658 57.504 58.200 -0.062 0.000 1.021 144 S CB 1.975 65.124 63.200 -0.084 0.000 1.018 144 S HN 0.068 nan 8.310 nan 0.000 0.532 145 V N 3.302 123.189 119.914 -0.045 0.000 2.340 145 V HA 0.261 4.380 4.120 -0.000 0.000 0.277 145 V C -0.587 175.482 176.094 -0.041 0.000 1.017 145 V CA -0.614 61.663 62.300 -0.038 0.000 0.820 145 V CB 1.292 33.096 31.823 -0.031 0.000 1.028 145 V HN 0.676 nan 8.190 nan 0.000 0.436 146 V N 6.137 126.023 119.914 -0.045 0.000 2.439 146 V HA 0.113 4.232 4.120 -0.000 0.000 0.271 146 V C 0.998 177.067 176.094 -0.042 0.000 1.040 146 V CA 0.379 62.651 62.300 -0.047 0.000 1.002 146 V CB 1.244 33.034 31.823 -0.054 0.000 1.000 146 V HN 0.771 nan 8.190 nan 0.000 0.477 147 V N 2.047 121.939 119.914 -0.038 0.000 3.477 147 V HA 0.474 4.594 4.120 -0.000 0.000 0.297 147 V C 0.187 176.262 176.094 -0.032 0.000 1.433 147 V CA 0.126 62.405 62.300 -0.034 0.000 1.052 147 V CB -0.562 31.242 31.823 -0.031 0.000 0.895 147 V HN 0.929 nan 8.190 nan 0.000 0.438 148 K N -1.379 119.001 120.400 -0.034 0.000 2.587 148 K HA 0.473 4.793 4.320 -0.000 0.000 0.276 148 K C -1.694 174.886 176.600 -0.033 0.000 0.956 148 K CA -0.831 55.438 56.287 -0.030 0.000 0.857 148 K CB 0.966 33.451 32.500 -0.025 0.000 1.431 148 K HN -0.089 nan 8.250 nan 0.000 0.420 149 D N 1.379 121.762 120.400 -0.029 0.000 2.601 149 D HA 0.015 4.654 4.640 -0.000 0.000 0.229 149 D C -0.233 176.048 176.300 -0.031 0.000 1.140 149 D CA 0.730 54.712 54.000 -0.030 0.000 0.862 149 D CB 0.300 41.087 40.800 -0.022 0.000 1.192 149 D HN 0.420 nan 8.370 nan 0.000 0.480 150 I N 1.281 121.829 120.570 -0.036 0.000 2.466 150 I HA 0.404 4.573 4.170 -0.000 0.000 0.289 150 I C 0.436 176.535 176.117 -0.030 0.000 1.026 150 I CA -1.107 60.170 61.300 -0.037 0.000 1.078 150 I CB 1.775 39.743 38.000 -0.054 0.000 1.249 150 I HN 0.318 nan 8.210 nan 0.000 0.429 151 A N 7.763 130.575 122.820 -0.013 0.000 2.386 151 A HA 0.506 4.826 4.320 -0.000 0.000 0.246 151 A C -2.438 175.153 177.584 0.012 0.000 1.089 151 A CA -0.905 51.137 52.037 0.009 0.000 0.790 151 A CB -0.521 18.496 19.000 0.027 0.000 1.042 151 A HN 0.423 nan 8.150 nan 0.000 0.497 152 P HA 0.200 nan 4.420 nan 0.000 0.269 152 P C -0.700 176.700 177.300 0.167 0.000 1.215 152 P CA 0.378 63.521 63.100 0.072 0.000 0.780 152 P CB -0.094 31.713 31.700 0.179 0.000 0.898 153 Y N -1.653 118.670 120.300 0.039 0.000 3.152 153 Y HA -0.230 4.320 4.550 -0.001 0.000 0.212 153 Y C 0.536 176.409 175.900 -0.045 0.000 1.198 153 Y CA 0.426 58.538 58.100 0.019 0.000 1.220 153 Y CB -1.542 36.980 38.460 0.104 0.000 1.326 153 Y HN 0.295 nan 8.280 nan 0.000 0.562 154 M N 0.235 119.849 119.600 0.023 0.000 2.578 154 M HA 0.487 4.967 4.480 -0.000 0.000 0.321 154 M C -0.453 175.819 176.300 -0.046 0.000 1.182 154 M CA -1.130 54.166 55.300 -0.006 0.000 0.965 154 M CB 1.683 34.279 32.600 -0.007 0.000 1.694 154 M HN 0.151 nan 8.290 nan 0.000 0.461 155 L N 2.137 123.329 121.223 -0.051 0.000 2.276 155 L HA 0.732 5.072 4.340 -0.000 0.000 0.286 155 L C -0.608 176.220 176.870 -0.069 0.000 1.024 155 L CA -0.118 54.681 54.840 -0.068 0.000 0.826 155 L CB 0.537 42.559 42.059 -0.063 0.000 1.211 155 L HN 0.795 nan 8.230 nan 0.000 0.422 156 A N 3.175 125.943 122.820 -0.087 0.000 2.288 156 A HA 1.026 5.346 4.320 -0.000 0.000 0.328 156 A C -0.066 177.461 177.584 -0.095 0.000 1.123 156 A CA 0.016 52.005 52.037 -0.080 0.000 0.861 156 A CB 1.392 20.346 19.000 -0.076 0.000 1.272 156 A HN 1.079 nan 8.150 nan 0.000 0.490 157 G N -1.860 106.893 108.800 -0.079 0.000 2.411 157 G HA2 0.753 4.713 3.960 -0.000 0.000 0.295 157 G HA3 0.753 4.713 3.960 -0.000 0.000 0.295 157 G C -0.170 174.693 174.900 -0.061 0.000 1.542 157 G CA 0.528 45.579 45.100 -0.081 0.000 0.814 157 G HN 2.624 nan 8.290 nan 0.000 0.557 158 G N -0.171 108.594 108.800 -0.058 0.000 2.592 158 G HA2 0.380 4.340 3.960 -0.000 0.000 0.684 158 G HA3 0.380 4.340 3.960 -0.000 0.000 0.684 158 G C -0.987 173.888 174.900 -0.041 0.000 1.291 158 G CA 0.060 45.134 45.100 -0.044 0.000 0.891 158 G HN 1.955 nan 8.290 nan 0.000 0.544 159 N N 1.167 119.847 118.700 -0.033 0.000 2.609 159 N HA 0.561 5.301 4.740 -0.000 0.000 0.268 159 N C -1.917 173.577 175.510 -0.026 0.000 1.106 159 N CA -1.172 51.860 53.050 -0.030 0.000 0.823 159 N CB 1.309 39.780 38.487 -0.027 0.000 1.263 159 N HN 0.689 nan 8.380 nan 0.000 0.533 160 P HA 0.343 nan 4.420 nan 0.000 0.275 160 P C -0.464 176.816 177.300 -0.033 0.000 1.227 160 P CA -0.524 62.559 63.100 -0.029 0.000 0.781 160 P CB 0.914 32.598 31.700 -0.027 0.000 0.906 161 A N 3.249 126.045 122.820 -0.039 0.000 2.462 161 A HA 0.253 4.573 4.320 -0.000 0.000 0.243 161 A C 0.291 177.851 177.584 -0.040 0.000 1.076 161 A CA -0.065 51.945 52.037 -0.045 0.000 0.773 161 A CB -0.283 18.683 19.000 -0.056 0.000 1.010 161 A HN 0.661 nan 8.150 nan 0.000 0.493 162 N N 0.452 119.127 118.700 -0.040 0.000 2.321 162 N HA 0.299 5.039 4.740 -0.000 0.000 0.290 162 N C -1.139 174.349 175.510 -0.037 0.000 1.212 162 N CA -0.545 52.485 53.050 -0.034 0.000 0.767 162 N CB 1.659 40.130 38.487 -0.027 0.000 1.494 162 N HN 0.729 nan 8.380 nan 0.000 0.479 163 E N 0.862 121.044 120.200 -0.030 0.000 2.344 163 E HA 0.170 4.520 4.350 -0.000 0.000 0.270 163 E C 0.682 177.266 176.600 -0.026 0.000 1.021 163 E CA 0.153 56.535 56.400 -0.029 0.000 0.887 163 E CB 1.094 30.782 29.700 -0.020 0.000 0.997 163 E HN 0.473 nan 8.360 nan 0.000 0.429 164 I N 3.001 123.553 120.570 -0.031 0.000 2.899 164 I HA 0.028 4.198 4.170 -0.000 0.000 0.257 164 I C 0.447 176.553 176.117 -0.019 0.000 1.115 164 I CA 0.526 61.810 61.300 -0.026 0.000 1.451 164 I CB 0.209 38.189 38.000 -0.033 0.000 1.251 164 I HN 0.439 nan 8.210 nan 0.000 0.456 165 K N -0.052 120.335 120.400 -0.022 0.000 2.579 165 K HA 0.442 4.762 4.320 -0.000 0.000 0.284 165 K C -1.212 175.375 176.600 -0.022 0.000 0.990 165 K CA -0.847 55.430 56.287 -0.016 0.000 0.880 165 K CB 1.459 33.950 32.500 -0.016 0.000 1.488 165 K HN -0.180 nan 8.250 nan 0.000 0.425 166 Q N 0.494 120.287 119.800 -0.012 0.000 2.312 166 Q HA 0.249 4.589 4.340 -0.000 0.000 0.236 166 Q C 0.516 176.470 176.000 -0.077 0.000 0.965 166 Q CA -0.341 55.454 55.803 -0.013 0.000 0.894 166 Q CB 1.255 30.008 28.738 0.024 0.000 1.225 166 Q HN 0.522 nan 8.270 nan 0.000 0.478 167 R N 0.904 121.295 120.500 -0.182 0.000 2.080 167 R HA 0.089 4.428 4.340 -0.000 0.000 0.222 167 R C -0.015 175.967 176.300 -0.531 0.000 1.107 167 R CA 0.924 56.728 56.100 -0.493 0.000 0.980 167 R CB 0.337 30.135 30.300 -0.837 0.000 0.879 167 R HN 0.401 nan 8.270 nan 0.000 0.439 168 F N -0.200 119.790 119.950 0.066 0.000 2.726 168 F HA 0.195 4.722 4.527 0.000 0.000 0.324 168 F C -0.444 175.361 175.800 0.009 0.000 1.140 168 F CA -1.882 56.131 58.000 0.021 0.000 0.964 168 F CB 0.504 39.492 39.000 -0.019 0.000 1.399 168 F HN -0.073 nan 8.300 nan 0.000 0.491 169 D N -0.018 120.514 120.400 0.221 0.000 2.378 169 D HA 0.029 4.669 4.640 -0.000 0.000 0.238 169 D C 0.839 177.195 176.300 0.094 0.000 1.180 169 D CA -0.352 53.716 54.000 0.112 0.000 0.895 169 D CB 0.749 41.591 40.800 0.069 0.000 1.192 169 D HN 0.329 nan 8.370 nan 0.000 0.438 170 Q N 0.611 120.450 119.800 0.066 0.000 2.045 170 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 170 Q C 1.436 177.458 176.000 0.036 0.000 0.991 170 Q CA 1.688 57.523 55.803 0.055 0.000 0.851 170 Q CB -0.567 28.197 28.738 0.044 0.000 0.911 170 Q HN 0.761 nan 8.270 nan 0.000 0.418 171 D N -0.692 119.721 120.400 0.023 0.000 2.137 171 D HA -0.159 4.481 4.640 -0.000 0.000 0.189 171 D C 1.635 177.924 176.300 -0.019 0.000 0.998 171 D CA 2.242 56.245 54.000 0.004 0.000 0.839 171 D CB -0.191 40.609 40.800 -0.001 0.000 0.962 171 D HN 0.239 nan 8.370 nan 0.000 0.446 172 T N 1.050 115.582 114.554 -0.037 0.000 2.624 172 T HA -0.188 4.161 4.350 -0.000 0.000 0.268 172 T C 2.203 176.827 174.700 -0.127 0.000 1.041 172 T CA 1.758 63.791 62.100 -0.112 0.000 1.159 172 T CB -0.440 68.318 68.868 -0.183 0.000 0.863 172 T HN 0.237 nan 8.240 nan 0.000 0.434 173 I N 1.528 122.057 120.570 -0.068 0.000 2.091 173 I HA -0.282 3.888 4.170 -0.000 0.000 0.239 173 I C 2.504 178.598 176.117 -0.038 0.000 1.061 173 I CA 1.358 62.597 61.300 -0.102 0.000 1.317 173 I CB -0.558 37.464 38.000 0.037 0.000 1.031 173 I HN 0.213 nan 8.210 nan 0.000 0.401 174 N N 0.682 119.389 118.700 0.010 0.000 2.137 174 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 174 N C 1.807 177.325 175.510 0.014 0.000 1.017 174 N CA 1.293 54.361 53.050 0.030 0.000 0.859 174 N CB -0.330 38.173 38.487 0.028 0.000 1.002 174 N HN 0.537 nan 8.380 nan 0.000 0.428 175 Q N 0.598 120.388 119.800 -0.016 0.000 1.990 175 Q HA -0.038 4.302 4.340 -0.000 0.000 0.200 175 Q C 2.409 178.394 176.000 -0.024 0.000 0.980 175 Q CA 0.824 56.615 55.803 -0.020 0.000 0.832 175 Q CB -0.526 28.189 28.738 -0.039 0.000 0.897 175 Q HN 0.366 nan 8.270 nan 0.000 0.427 176 L N 0.811 122.003 121.223 -0.052 0.000 2.021 176 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 176 L C 2.514 179.380 176.870 -0.006 0.000 1.074 176 L CA 1.141 55.962 54.840 -0.031 0.000 0.760 176 L CB -0.631 41.398 42.059 -0.050 0.000 0.889 176 L HN 0.223 nan 8.230 nan 0.000 0.433 177 L N -0.721 120.560 121.223 0.097 0.000 2.265 177 L HA -0.222 4.118 4.340 -0.000 0.000 0.215 177 L C 2.065 178.969 176.870 0.057 0.000 1.117 177 L CA 0.838 55.778 54.840 0.166 0.000 0.782 177 L CB -0.403 41.767 42.059 0.186 0.000 0.914 177 L HN 0.335 nan 8.230 nan 0.000 0.441 178 D N -0.156 120.249 120.400 0.008 0.000 2.259 178 D HA -0.003 4.637 4.640 -0.000 0.000 0.216 178 D C 2.259 178.539 176.300 -0.032 0.000 0.961 178 D CA 0.609 54.611 54.000 0.003 0.000 0.878 178 D CB 0.278 41.089 40.800 0.018 0.000 1.009 178 D HN 0.168 nan 8.370 nan 0.000 0.490 179 I N 0.808 121.346 120.570 -0.054 0.000 2.163 179 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 179 I C 0.623 176.586 176.117 -0.257 0.000 1.085 179 I CA 0.920 62.205 61.300 -0.024 0.000 1.347 179 I CB -0.182 37.825 38.000 0.012 0.000 1.044 179 I HN -0.023 nan 8.210 nan 0.000 0.408 180 K N 1.064 121.058 120.400 -0.677 0.000 3.419 180 K HA -0.210 4.110 4.320 -0.000 0.000 0.272 180 K C 0.701 176.320 176.600 -1.636 0.000 0.973 180 K CA 0.465 55.907 56.287 -1.409 0.000 0.749 180 K CB -1.359 30.731 32.500 -0.683 0.000 1.403 180 K HN 0.717 nan 8.250 nan 0.000 0.456 181 W N -0.203 120.104 121.300 -1.655 0.000 2.468 181 W HA -0.196 4.464 4.660 -0.001 0.000 0.262 181 W C 0.955 176.738 176.519 -1.227 0.000 1.241 181 W CA 1.093 57.179 57.345 -2.098 0.000 1.232 181 W CB -1.074 27.357 29.460 -1.716 0.000 1.124 181 W HN 0.535 nan 8.180 nan 0.000 0.597 182 W N 1.713 122.302 121.300 -1.185 0.000 2.611 182 W HA 0.074 4.733 4.660 -0.001 0.000 0.251 182 W C 1.272 177.705 176.519 -0.144 0.000 1.265 182 W CA 0.758 57.685 57.345 -0.696 0.000 1.295 182 W CB -1.715 27.306 29.460 -0.732 0.000 1.129 182 W HN -0.242 nan 8.180 nan 0.000 0.630 183 N N -0.475 118.093 118.700 -0.219 0.000 2.373 183 N HA -0.035 4.705 4.740 -0.000 0.000 0.181 183 N C 0.087 175.747 175.510 0.249 0.000 1.082 183 N CA 0.260 53.354 53.050 0.072 0.000 0.885 183 N CB -0.282 38.224 38.487 0.033 0.000 0.977 183 N HN 0.027 nan 8.380 nan 0.000 0.462 184 W N 2.513 123.877 121.300 0.108 0.000 2.126 184 W HA 0.301 4.961 4.660 0.000 0.000 0.346 184 W C -1.899 174.717 176.519 0.161 0.000 1.279 184 W CA -2.327 55.085 57.345 0.112 0.000 1.259 184 W CB -1.171 28.352 29.460 0.106 0.000 1.133 184 W HN -0.083 nan 8.180 nan 0.000 0.592 185 P HA 0.106 nan 4.420 nan 0.000 0.274 185 P C 0.972 178.446 177.300 0.291 0.000 1.237 185 P CA -0.272 62.989 63.100 0.269 0.000 0.793 185 P CB 0.840 32.645 31.700 0.175 0.000 0.977 186 I N 0.802 121.538 120.570 0.277 0.000 2.700 186 I HA -0.256 3.914 4.170 -0.000 0.000 0.261 186 I C 0.835 177.055 176.117 0.172 0.000 1.219 186 I CA 1.594 63.045 61.300 0.251 0.000 1.463 186 I CB -0.198 37.962 38.000 0.267 0.000 1.092 186 I HN 0.272 nan 8.210 nan 0.000 0.452 187 D N 0.662 121.150 120.400 0.146 0.000 2.123 187 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 187 D C 2.107 178.459 176.300 0.086 0.000 0.992 187 D CA 1.717 55.774 54.000 0.096 0.000 0.833 187 D CB -0.061 40.783 40.800 0.073 0.000 0.954 187 D HN 0.387 nan 8.370 nan 0.000 0.455 188 I N 0.146 120.785 120.570 0.115 0.000 2.277 188 I HA -0.122 4.048 4.170 -0.000 0.000 0.243 188 I C 2.164 178.386 176.117 0.174 0.000 1.094 188 I CA 0.500 61.859 61.300 0.098 0.000 1.393 188 I CB -0.123 37.907 38.000 0.051 0.000 1.078 188 I HN -0.008 nan 8.210 nan 0.000 0.417 189 I N 1.072 121.806 120.570 0.274 0.000 2.151 189 I HA -0.362 3.807 4.170 -0.000 0.000 0.243 189 I C 2.126 178.278 176.117 0.059 0.000 1.080 189 I CA 1.362 62.789 61.300 0.211 0.000 1.339 189 I CB -0.670 37.446 38.000 0.193 0.000 1.039 189 I HN 0.334 nan 8.210 nan 0.000 0.409 190 N N 1.002 119.738 118.700 0.061 0.000 2.405 190 N HA -0.194 4.546 4.740 -0.000 0.000 0.189 190 N C 1.025 176.535 175.510 0.001 0.000 1.021 190 N CA 1.215 54.277 53.050 0.020 0.000 0.891 190 N CB -0.122 38.389 38.487 0.040 0.000 0.955 190 N HN 0.571 nan 8.380 nan 0.000 0.443 191 E N -1.198 119.009 120.200 0.011 0.000 2.548 191 E HA 0.194 4.544 4.350 -0.000 0.000 0.206 191 E C -0.009 176.581 176.600 -0.017 0.000 1.005 191 E CA -0.104 56.292 56.400 -0.007 0.000 0.951 191 E CB 0.400 30.097 29.700 -0.006 0.000 1.035 191 E HN 0.288 nan 8.360 nan 0.000 0.470 192 N N 0.418 119.104 118.700 -0.023 0.000 2.116 192 N HA 0.175 4.915 4.740 -0.000 0.000 0.230 192 N C 1.372 176.793 175.510 -0.149 0.000 1.326 192 N CA 0.044 53.066 53.050 -0.047 0.000 0.867 192 N CB 0.908 39.425 38.487 0.050 0.000 1.174 192 N HN 0.096 nan 8.380 nan 0.000 0.506 193 I N 1.198 121.668 120.570 -0.166 0.000 2.185 193 I HA -0.299 3.871 4.170 -0.000 0.000 0.246 193 I C 1.722 177.706 176.117 -0.222 0.000 1.088 193 I CA 1.523 62.676 61.300 -0.246 0.000 1.347 193 I CB -0.097 37.795 38.000 -0.179 0.000 1.041 193 I HN -0.025 nan 8.210 nan 0.000 0.415 194 D N 1.107 121.418 120.400 -0.148 0.000 2.097 194 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 194 D C 2.180 178.398 176.300 -0.136 0.000 0.989 194 D CA 1.335 55.263 54.000 -0.122 0.000 0.827 194 D CB -0.135 40.615 40.800 -0.084 0.000 0.966 194 D HN 0.298 nan 8.370 nan 0.000 0.456 195 K N -0.178 120.140 120.400 -0.136 0.000 2.283 195 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 195 K C 2.050 178.530 176.600 -0.200 0.000 1.048 195 K CA 0.416 56.623 56.287 -0.132 0.000 0.948 195 K CB 0.190 32.636 32.500 -0.091 0.000 0.742 195 K HN 0.176 nan 8.250 nan 0.000 0.458 196 I N 0.384 120.768 120.570 -0.310 0.000 2.339 196 I HA -0.181 3.988 4.170 -0.000 0.000 0.245 196 I C 1.860 177.784 176.117 -0.322 0.000 1.096 196 I CA 0.763 61.766 61.300 -0.495 0.000 1.408 196 I CB -0.017 37.418 38.000 -0.941 0.000 1.092 196 I HN 0.038 nan 8.210 nan 0.000 0.423 197 L N 0.950 122.018 121.223 -0.257 0.000 2.261 197 L HA -0.206 4.134 4.340 -0.000 0.000 0.216 197 L C 1.350 178.168 176.870 -0.086 0.000 1.114 197 L CA 1.254 56.005 54.840 -0.148 0.000 0.777 197 L CB -0.483 41.499 42.059 -0.128 0.000 0.910 197 L HN 0.493 nan 8.230 nan 0.000 0.440 198 D N -3.571 116.767 120.400 -0.103 0.000 2.479 198 D HA -0.034 4.606 4.640 -0.000 0.000 0.218 198 D C 0.521 176.758 176.300 -0.105 0.000 1.177 198 D CA -0.244 53.712 54.000 -0.074 0.000 0.830 198 D CB -0.110 40.652 40.800 -0.064 0.000 1.014 198 D HN -0.038 nan 8.370 nan 0.000 0.503 199 N N -0.204 118.411 118.700 -0.141 0.000 2.800 199 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 199 N C 0.752 176.162 175.510 -0.167 0.000 1.078 199 N CA 1.147 54.078 53.050 -0.199 0.000 0.804 199 N CB -1.709 36.577 38.487 -0.335 0.000 1.135 199 N HN 0.441 nan 8.380 nan 0.000 0.565 200 S N -1.969 113.656 115.700 -0.126 0.000 2.575 200 S HA 0.128 4.598 4.470 -0.000 0.000 0.215 200 S C 1.847 176.402 174.600 -0.075 0.000 0.966 200 S CA 0.488 58.632 58.200 -0.094 0.000 0.911 200 S CB -0.018 63.137 63.200 -0.075 0.000 0.780 200 S HN 0.265 nan 8.310 nan 0.000 0.514 201 I N 1.704 122.222 120.570 -0.086 0.000 2.567 201 I HA 0.015 4.185 4.170 -0.000 0.000 0.257 201 I C 2.017 178.138 176.117 0.006 0.000 1.184 201 I CA 0.826 62.106 61.300 -0.034 0.000 1.451 201 I CB -1.189 36.768 38.000 -0.071 0.000 1.089 201 I HN 0.588 nan 8.210 nan 0.000 0.441 202 I N 0.057 120.605 120.570 -0.036 0.000 2.099 202 I HA -0.284 3.886 4.170 -0.000 0.000 0.239 202 I C 2.825 178.932 176.117 -0.016 0.000 1.066 202 I CA 1.907 63.191 61.300 -0.027 0.000 1.324 202 I CB -0.794 37.162 38.000 -0.073 0.000 1.037 202 I HN 0.205 nan 8.210 nan 0.000 0.401 203 R N 0.768 121.248 120.500 -0.033 0.000 2.117 203 R HA -0.162 4.178 4.340 -0.000 0.000 0.243 203 R C 1.676 177.965 176.300 -0.018 0.000 1.143 203 R CA 1.039 57.123 56.100 -0.028 0.000 0.968 203 R CB -0.534 29.745 30.300 -0.036 0.000 0.863 203 R HN 0.400 nan 8.270 nan 0.000 0.444 204 E N 0.594 120.787 120.200 -0.012 0.000 2.533 204 E HA -0.044 4.306 4.350 -0.000 0.000 0.201 204 E C 1.391 177.986 176.600 -0.008 0.000 1.097 204 E CA 0.440 56.834 56.400 -0.011 0.000 0.887 204 E CB 0.233 29.929 29.700 -0.007 0.000 0.855 204 E HN 0.182 nan 8.360 nan 0.000 0.540 205 V N -0.312 119.604 119.914 0.002 0.000 3.572 205 V HA 0.289 4.409 4.120 -0.000 0.000 0.260 205 V C 0.988 177.076 176.094 -0.009 0.000 1.324 205 V CA 0.861 63.159 62.300 -0.002 0.000 1.068 205 V CB -0.006 31.836 31.823 0.032 0.000 0.837 205 V HN 0.279 nan 8.190 nan 0.000 0.450 206 I N 0.000 120.565 120.570 -0.008 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.293 61.300 -0.011 0.000 1.566 206 I CB 0.000 37.992 38.000 -0.012 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494