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 1l7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPNNV QGAITLIYND DATA SEQUENCE VPGTYGNNSG SFSVNIGKDQ S 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.708 177.584 0.206 0.000 1.274 1 A CA 0.000 52.115 52.037 0.131 0.000 0.836 1 A CB 0.000 19.050 19.000 0.083 0.000 0.831 2 W N 1.456 122.767 121.300 0.017 0.000 2.915 2 W HA 0.728 5.390 4.660 0.002 0.000 0.337 2 W C -0.735 175.795 176.519 0.019 0.000 1.102 2 W CA -0.316 57.041 57.345 0.018 0.000 1.224 2 W CB 1.620 31.093 29.460 0.021 0.000 1.416 2 W HN 0.837 nan 8.180 nan 0.000 0.503 3 K N 4.356 124.265 120.400 -0.820 0.000 2.427 3 K HA 0.795 5.114 4.320 -0.000 0.000 0.252 3 K C -0.575 175.130 176.600 -1.492 0.000 0.931 3 K CA -0.604 55.154 56.287 -0.882 0.000 0.793 3 K CB 1.697 33.960 32.500 -0.395 0.000 1.211 3 K HN 0.781 nan 8.250 nan 0.000 0.426 4 G N 1.773 109.761 108.800 -1.353 0.000 2.495 4 G HA2 0.157 4.116 3.960 -0.000 0.000 0.294 4 G HA3 0.157 4.116 3.960 -0.000 0.000 0.294 4 G C -1.862 172.931 174.900 -0.178 0.000 1.397 4 G CA -0.684 43.931 45.100 -0.809 0.000 0.790 4 G HN 0.558 nan 8.290 nan 0.000 0.486 5 E N -0.698 119.515 120.200 0.023 0.000 2.231 5 E HA 0.571 4.921 4.350 -0.000 0.000 0.277 5 E C -0.926 175.797 176.600 0.205 0.000 0.999 5 E CA -0.612 55.852 56.400 0.107 0.000 0.827 5 E CB 1.860 31.589 29.700 0.048 0.000 1.101 5 E HN 0.221 nan 8.360 nan 0.000 0.393 6 V N 5.584 125.617 119.914 0.198 0.000 2.350 6 V HA 0.216 4.336 4.120 -0.000 0.000 0.285 6 V C -0.416 175.710 176.094 0.053 0.000 1.014 6 V CA -0.795 61.613 62.300 0.180 0.000 0.831 6 V CB 0.938 32.921 31.823 0.267 0.000 1.000 6 V HN 0.633 nan 8.190 nan 0.000 0.433 7 L N 3.722 124.956 121.223 0.019 0.000 2.380 7 L HA 0.407 4.747 4.340 -0.000 0.000 0.273 7 L C 1.591 178.379 176.870 -0.136 0.000 1.138 7 L CA 0.783 55.580 54.840 -0.072 0.000 0.832 7 L CB 1.200 43.239 42.059 -0.033 0.000 1.124 7 L HN 0.720 nan 8.230 nan 0.000 0.454 8 A N 3.271 125.865 122.820 -0.377 0.000 2.019 8 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 8 A C 1.557 178.998 177.584 -0.238 0.000 1.164 8 A CA 1.688 53.264 52.037 -0.768 0.000 0.644 8 A CB -0.716 17.524 19.000 -1.267 0.000 0.805 8 A HN 0.907 nan 8.150 nan 0.000 0.449 9 N N -0.292 118.366 118.700 -0.069 0.000 2.383 9 N HA -0.029 4.711 4.740 -0.000 0.000 0.192 9 N C -0.100 175.494 175.510 0.140 0.000 1.141 9 N CA 0.152 53.270 53.050 0.114 0.000 0.851 9 N CB -0.658 37.852 38.487 0.038 0.000 0.976 9 N HN 0.252 nan 8.380 nan 0.000 0.465 10 N N 1.510 120.267 118.700 0.095 0.000 2.719 10 N HA 0.018 4.758 4.740 -0.000 0.000 0.243 10 N C 0.617 176.044 175.510 -0.137 0.000 1.104 10 N CA -0.091 52.957 53.050 -0.002 0.000 0.981 10 N CB 0.439 38.936 38.487 0.016 0.000 1.290 10 N HN 0.319 nan 8.380 nan 0.000 0.513 11 E N 2.521 122.482 120.200 -0.399 0.000 2.118 11 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 11 E C 1.237 177.578 176.600 -0.433 0.000 0.992 11 E CA 1.258 57.114 56.400 -0.906 0.000 0.804 11 E CB 0.143 29.362 29.700 -0.802 0.000 0.741 11 E HN 0.666 nan 8.360 nan 0.000 0.458 12 A N 0.387 123.073 122.820 -0.223 0.000 2.067 12 A HA 0.263 4.583 4.320 -0.000 0.000 0.217 12 A C 1.124 178.656 177.584 -0.087 0.000 1.156 12 A CA 1.085 53.043 52.037 -0.130 0.000 0.683 12 A CB -0.463 18.486 19.000 -0.085 0.000 0.808 12 A HN 0.455 nan 8.150 nan 0.000 0.455 13 G N -1.487 107.273 108.800 -0.067 0.000 2.699 13 G HA2 0.088 4.048 3.960 -0.000 0.000 0.686 13 G HA3 0.088 4.048 3.960 -0.000 0.000 0.686 13 G C -0.619 174.275 174.900 -0.010 0.000 1.301 13 G CA -0.103 44.987 45.100 -0.017 0.000 0.816 13 G HN 0.803 nan 8.290 nan 0.000 0.595 14 Q N -0.260 119.543 119.800 0.006 0.000 2.360 14 Q HA 0.593 4.932 4.340 -0.000 0.000 0.254 14 Q C 0.227 176.170 176.000 -0.093 0.000 0.975 14 Q CA -0.515 55.292 55.803 0.007 0.000 0.912 14 Q CB 1.461 30.253 28.738 0.090 0.000 1.212 14 Q HN 1.477 nan 8.270 nan 0.000 0.452 15 V N 4.883 124.743 119.914 -0.090 0.000 2.655 15 V HA 0.387 4.507 4.120 -0.000 0.000 0.300 15 V C 0.092 175.992 176.094 -0.324 0.000 1.044 15 V CA 0.752 62.953 62.300 -0.164 0.000 1.095 15 V CB 0.907 32.677 31.823 -0.088 0.000 0.952 15 V HN 1.057 nan 8.190 nan 0.000 0.485 16 T N 2.190 116.414 114.554 -0.550 0.000 2.922 16 T HA 0.369 4.719 4.350 -0.000 0.000 0.281 16 T C 1.010 175.417 174.700 -0.488 0.000 1.005 16 T CA 0.037 61.509 62.100 -1.047 0.000 0.982 16 T CB 1.452 69.429 68.868 -1.485 0.000 1.158 16 T HN 0.904 nan 8.240 nan 0.000 0.566 17 S N -0.332 115.141 115.700 -0.379 0.000 2.603 17 S HA 0.185 4.655 4.470 -0.000 0.000 0.220 17 S C 0.674 175.255 174.600 -0.031 0.000 0.967 17 S CA -0.512 57.667 58.200 -0.035 0.000 0.920 17 S CB -0.529 62.786 63.200 0.191 0.000 0.773 17 S HN 0.613 nan 8.310 nan 0.000 0.529 18 I N 3.424 123.935 120.570 -0.099 0.000 2.352 18 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 18 I C -0.214 175.895 176.117 -0.013 0.000 1.036 18 I CA -0.935 60.353 61.300 -0.021 0.000 1.336 18 I CB 0.516 38.515 38.000 -0.002 0.000 1.407 18 I HN 0.201 nan 8.210 nan 0.000 0.497 19 I N 7.459 128.036 120.570 0.013 0.000 2.307 19 I HA 0.136 4.306 4.170 -0.000 0.000 0.289 19 I C -0.156 175.989 176.117 0.047 0.000 1.021 19 I CA -0.855 60.462 61.300 0.028 0.000 1.224 19 I CB 0.458 38.462 38.000 0.007 0.000 1.376 19 I HN 0.425 nan 8.210 nan 0.000 0.470 20 Y N 7.870 128.176 120.300 0.010 0.000 2.436 20 Y HA 0.221 4.769 4.550 -0.002 0.000 0.336 20 Y C 0.146 176.060 175.900 0.023 0.000 1.049 20 Y CA 0.275 58.395 58.100 0.035 0.000 1.294 20 Y CB 0.315 38.819 38.460 0.073 0.000 1.179 20 Y HN 0.509 nan 8.280 nan 0.000 0.520 21 N N 7.464 125.854 118.700 -0.516 0.000 2.384 21 N HA 0.342 5.082 4.740 -0.000 0.000 0.301 21 N C -2.916 172.359 175.510 -0.391 0.000 1.133 21 N CA -1.963 50.911 53.050 -0.293 0.000 0.853 21 N CB 1.446 39.814 38.487 -0.198 0.000 1.241 21 N HN 0.379 nan 8.380 nan 0.000 0.502 22 P HA 0.017 nan 4.420 nan 0.000 0.260 22 P C 0.850 178.078 177.300 -0.119 0.000 1.172 22 P CA 1.056 64.123 63.100 -0.055 0.000 0.760 22 P CB 0.176 31.866 31.700 -0.017 0.000 0.773 23 G N 2.149 110.900 108.800 -0.081 0.000 2.217 23 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.246 23 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.246 23 G C 0.037 174.865 174.900 -0.120 0.000 0.990 23 G CA -0.283 44.769 45.100 -0.080 0.000 0.627 23 G HN 0.493 nan 8.290 nan 0.000 0.522 24 D N 0.441 120.663 120.400 -0.297 0.000 2.443 24 D HA 0.440 5.080 4.640 -0.000 0.000 0.239 24 D C 0.529 176.818 176.300 -0.018 0.000 1.136 24 D CA 0.283 54.102 54.000 -0.301 0.000 0.879 24 D CB 1.659 42.046 40.800 -0.688 0.000 1.195 24 D HN 0.219 nan 8.370 nan 0.000 0.443 25 V N 3.650 123.580 119.914 0.027 0.000 2.417 25 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 25 V C 0.408 176.585 176.094 0.140 0.000 1.024 25 V CA -0.730 61.631 62.300 0.101 0.000 0.861 25 V CB 1.163 32.997 31.823 0.018 0.000 0.985 25 V HN 0.376 nan 8.190 nan 0.000 0.436 26 I N 1.266 121.987 120.570 0.251 0.000 2.892 26 I HA 0.848 5.018 4.170 -0.000 0.000 0.306 26 I C -0.476 175.718 176.117 0.129 0.000 1.078 26 I CA -0.405 61.015 61.300 0.200 0.000 1.032 26 I CB 2.791 40.964 38.000 0.288 0.000 1.229 26 I HN 0.427 nan 8.210 nan 0.000 0.435 27 T N 5.285 119.874 114.554 0.058 0.000 2.841 27 T HA 0.660 5.010 4.350 -0.000 0.000 0.283 27 T C -0.423 174.301 174.700 0.039 0.000 1.000 27 T CA -0.359 61.755 62.100 0.024 0.000 0.977 27 T CB 1.503 70.350 68.868 -0.036 0.000 0.979 27 T HN 0.412 nan 8.240 nan 0.000 0.446 28 I N 2.585 123.166 120.570 0.018 0.000 2.509 28 I HA 0.609 4.778 4.170 -0.000 0.000 0.293 28 I C -0.842 175.286 176.117 0.019 0.000 1.020 28 I CA -1.171 60.136 61.300 0.012 0.000 1.088 28 I CB 2.173 40.139 38.000 -0.056 0.000 1.267 28 I HN 0.236 nan 8.210 nan 0.000 0.430 29 V N 4.531 124.463 119.914 0.030 0.000 2.531 29 V HA 0.754 4.874 4.120 -0.000 0.000 0.301 29 V C -0.143 175.948 176.094 -0.005 0.000 1.034 29 V CA -0.492 61.813 62.300 0.009 0.000 0.865 29 V CB 1.728 33.566 31.823 0.025 0.000 0.995 29 V HN 0.850 nan 8.190 nan 0.000 0.424 30 A N 3.632 126.418 122.820 -0.058 0.000 2.355 30 A HA 1.030 5.350 4.320 -0.000 0.000 0.317 30 A C -0.314 177.178 177.584 -0.152 0.000 1.094 30 A CA -0.167 51.817 52.037 -0.089 0.000 0.764 30 A CB 1.783 20.683 19.000 -0.168 0.000 1.230 30 A HN 1.520 nan 8.150 nan 0.000 0.448 31 A N 0.735 123.496 122.820 -0.099 0.000 2.556 31 A HA 1.029 5.349 4.320 -0.000 0.000 0.294 31 A C 0.159 177.737 177.584 -0.011 0.000 1.091 31 A CA 0.012 51.974 52.037 -0.125 0.000 0.704 31 A CB 1.290 20.246 19.000 -0.073 0.000 1.300 31 A HN 2.857 nan 8.150 nan 0.000 0.406 32 G N -1.331 107.371 108.800 -0.162 0.000 2.331 32 G HA2 0.250 4.210 3.960 -0.000 0.000 0.479 32 G HA3 0.250 4.210 3.960 -0.000 0.000 0.479 32 G C -1.586 173.183 174.900 -0.219 0.000 1.262 32 G CA -0.405 44.652 45.100 -0.071 0.000 1.029 32 G HN 1.347 nan 8.290 nan 0.000 0.487 33 W N -0.040 121.441 121.300 0.302 0.000 2.957 33 W HA 0.769 5.429 4.660 0.000 0.000 0.336 33 W C 0.187 176.736 176.519 0.051 0.000 1.087 33 W CA -0.010 57.467 57.345 0.220 0.000 1.235 33 W CB 2.504 32.018 29.460 0.090 0.000 1.399 33 W HN 1.336 nan 8.180 nan 0.000 0.480 34 A N 1.777 124.798 122.820 0.336 0.000 2.594 34 A HA 0.868 5.188 4.320 -0.000 0.000 0.291 34 A C -1.351 176.428 177.584 0.325 0.000 1.105 34 A CA -0.708 51.365 52.037 0.060 0.000 0.694 34 A CB 2.078 20.826 19.000 -0.421 0.000 1.291 34 A HN 0.399 nan 8.150 nan 0.000 0.410 35 S N -1.149 114.653 115.700 0.170 0.000 2.549 35 S HA 0.574 5.044 4.470 -0.000 0.000 0.280 35 S C -0.413 174.290 174.600 0.171 0.000 1.109 35 S CA -0.232 58.135 58.200 0.279 0.000 0.905 35 S CB 0.959 64.228 63.200 0.115 0.000 1.081 35 S HN 1.404 nan 8.310 nan 0.000 0.477 36 Y N 1.916 122.353 120.300 0.228 0.000 2.461 36 Y HA 0.636 5.186 4.550 -0.000 0.000 0.277 36 Y C 1.233 177.137 175.900 0.007 0.000 1.182 36 Y CA 0.251 58.408 58.100 0.095 0.000 1.276 36 Y CB -0.039 38.390 38.460 -0.051 0.000 1.087 36 Y HN 0.790 nan 8.280 nan 0.000 0.519 37 G N -0.614 108.035 108.800 -0.252 0.000 4.205 37 G HA2 -0.037 3.922 3.960 -0.000 0.000 0.200 37 G HA3 -0.037 3.922 3.960 -0.000 0.000 0.200 37 G C -2.258 172.551 174.900 -0.152 0.000 1.190 37 G CA -0.428 44.584 45.100 -0.145 0.000 0.861 37 G HN 0.234 nan 8.290 nan 0.000 0.326 38 P HA 0.229 nan 4.420 nan 0.000 0.271 38 P C 1.306 178.563 177.300 -0.073 0.000 1.244 38 P CA 1.156 64.203 63.100 -0.088 0.000 0.793 38 P CB 0.612 32.317 31.700 0.009 0.000 0.984 39 T N -2.898 111.611 114.554 -0.075 0.000 2.904 39 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 39 T C 0.919 175.516 174.700 -0.173 0.000 1.059 39 T CA 0.525 62.564 62.100 -0.102 0.000 1.137 39 T CB -0.510 68.305 68.868 -0.087 0.000 0.879 39 T HN 0.464 nan 8.240 nan 0.000 0.467 40 Q N 1.401 121.051 119.800 -0.250 0.000 2.428 40 Q HA 0.169 4.509 4.340 -0.000 0.000 0.276 40 Q C -0.652 174.985 176.000 -0.603 0.000 1.059 40 Q CA 0.317 55.811 55.803 -0.514 0.000 0.923 40 Q CB 0.451 28.756 28.738 -0.722 0.000 1.283 40 Q HN 0.401 nan 8.270 nan 0.000 0.447 41 K N 1.988 122.009 120.400 -0.632 0.000 2.340 41 K HA 0.485 4.805 4.320 -0.000 0.000 0.244 41 K C -1.163 175.275 176.600 -0.269 0.000 0.973 41 K CA -0.768 55.371 56.287 -0.246 0.000 0.828 41 K CB 1.546 34.065 32.500 0.031 0.000 1.226 41 K HN 0.558 nan 8.250 nan 0.000 0.437 42 W N -0.048 121.523 121.300 0.451 0.000 2.882 42 W HA 0.361 5.021 4.660 -0.000 0.000 0.345 42 W C 0.278 177.116 176.519 0.532 0.000 1.125 42 W CA -1.003 56.644 57.345 0.503 0.000 1.167 42 W CB 1.801 31.473 29.460 0.353 0.000 1.431 42 W HN 0.763 nan 8.180 nan 0.000 0.543 43 G N 1.322 110.391 108.800 0.450 0.000 2.553 43 G HA2 0.230 4.189 3.960 -0.000 0.000 0.278 43 G HA3 0.230 4.189 3.960 -0.000 0.000 0.278 43 G C -1.736 173.196 174.900 0.055 0.000 1.349 43 G CA -0.707 44.403 45.100 0.016 0.000 1.037 43 G HN 0.136 nan 8.290 nan 0.000 0.508 44 P HA -0.008 nan 4.420 nan 0.000 0.239 44 P C 1.004 178.148 177.300 -0.259 0.000 1.184 44 P CA 0.890 63.508 63.100 -0.802 0.000 0.760 44 P CB 0.233 31.319 31.700 -1.023 0.000 0.884 45 Q N -0.722 119.034 119.800 -0.074 0.000 2.425 45 Q HA 0.259 4.599 4.340 -0.000 0.000 0.204 45 Q C 1.151 177.249 176.000 0.164 0.000 0.933 45 Q CA 0.376 56.210 55.803 0.052 0.000 0.939 45 Q CB -0.060 28.739 28.738 0.101 0.000 1.044 45 Q HN 0.192 nan 8.270 nan 0.000 0.513 46 G N 2.054 110.960 108.800 0.176 0.000 2.642 46 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.231 46 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.231 46 G C -1.020 173.876 174.900 -0.007 0.000 1.338 46 G CA -0.210 44.964 45.100 0.123 0.000 0.883 46 G HN 0.313 nan 8.290 nan 0.000 0.570 47 D N 0.573 120.748 120.400 -0.374 0.000 2.427 47 D HA 0.391 5.031 4.640 -0.000 0.000 0.226 47 D C 1.858 177.795 176.300 -0.604 0.000 1.076 47 D CA -0.309 53.303 54.000 -0.647 0.000 0.849 47 D CB 0.514 40.614 40.800 -1.167 0.000 1.052 47 D HN 0.650 nan 8.370 nan 0.000 0.515 48 R N 2.736 122.802 120.500 -0.724 0.000 2.285 48 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 48 R C 0.209 176.088 176.300 -0.702 0.000 1.068 48 R CA 0.765 56.020 56.100 -1.409 0.000 1.004 48 R CB 0.096 29.845 30.300 -0.918 0.000 0.873 48 R HN 0.273 nan 8.270 nan 0.000 0.467 49 E N 0.582 120.586 120.200 -0.327 0.000 2.472 49 E HA -0.015 4.335 4.350 -0.000 0.000 0.196 49 E C -0.424 176.133 176.600 -0.072 0.000 1.033 49 E CA 0.110 56.432 56.400 -0.131 0.000 0.886 49 E CB 0.058 29.756 29.700 -0.004 0.000 0.944 49 E HN 0.382 nan 8.360 nan 0.000 0.492 50 H N 2.591 121.513 119.070 -0.245 0.000 2.527 50 H HA 0.179 4.735 4.556 -0.000 0.000 0.321 50 H C -2.151 173.079 175.328 -0.164 0.000 1.087 50 H CA -2.035 53.879 56.048 -0.224 0.000 1.337 50 H CB 0.752 30.249 29.762 -0.442 0.000 1.440 50 H HN -0.166 nan 8.280 nan 0.000 0.490 51 P HA 0.028 nan 4.420 nan 0.000 0.271 51 P C -0.461 176.637 177.300 -0.336 0.000 1.218 51 P CA -0.242 62.656 63.100 -0.337 0.000 0.780 51 P CB 0.689 32.212 31.700 -0.296 0.000 0.901 52 D N 2.016 122.338 120.400 -0.130 0.000 2.338 52 D HA 0.009 4.649 4.640 -0.000 0.000 0.255 52 D C 0.003 176.273 176.300 -0.050 0.000 1.237 52 D CA 0.275 54.243 54.000 -0.052 0.000 0.883 52 D CB 0.366 41.195 40.800 0.049 0.000 1.087 52 D HN 0.246 nan 8.370 nan 0.000 0.485 53 Q N 2.369 122.139 119.800 -0.052 0.000 2.182 53 Q HA 0.390 4.730 4.340 -0.000 0.000 0.270 53 Q C 0.494 176.511 176.000 0.029 0.000 0.861 53 Q CA -0.374 55.414 55.803 -0.024 0.000 1.098 53 Q CB 1.049 29.759 28.738 -0.047 0.000 1.188 53 Q HN 0.677 nan 8.270 nan 0.000 0.464 54 G N 0.935 109.787 108.800 0.086 0.000 2.247 54 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.111 54 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.111 54 G C -0.213 174.713 174.900 0.044 0.000 1.045 54 G CA -0.719 44.461 45.100 0.134 0.000 0.715 54 G HN 0.231 nan 8.290 nan 0.000 0.485 55 L N 0.650 121.843 121.223 -0.049 0.000 2.483 55 L HA 0.281 4.621 4.340 -0.000 0.000 0.275 55 L C 2.504 179.164 176.870 -0.349 0.000 1.220 55 L CA 0.049 54.773 54.840 -0.194 0.000 0.833 55 L CB 0.419 42.353 42.059 -0.209 0.000 1.102 55 L HN 0.392 nan 8.230 nan 0.000 0.490 56 I N -0.923 119.538 120.570 -0.181 0.000 2.567 56 I HA -0.084 4.086 4.170 -0.000 0.000 0.257 56 I C 0.816 176.785 176.117 -0.246 0.000 1.184 56 I CA 0.687 61.895 61.300 -0.153 0.000 1.451 56 I CB -0.100 37.895 38.000 -0.008 0.000 1.089 56 I HN 0.452 nan 8.210 nan 0.000 0.441 57 C N 2.211 121.331 119.300 -0.301 0.000 2.383 57 C HA 0.438 4.897 4.460 -0.000 0.000 0.330 57 C C 1.181 175.993 174.990 -0.296 0.000 1.168 57 C CA -0.601 58.264 59.018 -0.256 0.000 1.374 57 C CB 0.353 28.004 27.740 -0.148 0.000 2.014 57 C HN 0.385 nan 8.230 nan 0.000 0.439 58 H N 1.694 120.725 119.070 -0.065 0.000 2.547 58 H HA 0.080 4.636 4.556 -0.000 0.000 0.266 58 H C 0.481 175.743 175.328 -0.111 0.000 0.988 58 H CA 0.651 56.652 56.048 -0.078 0.000 1.147 58 H CB 0.334 30.062 29.762 -0.056 0.000 1.365 58 H HN 0.706 nan 8.280 nan 0.000 0.589 59 D N 0.315 120.689 120.400 -0.043 0.000 2.368 59 D HA 0.314 4.954 4.640 -0.000 0.000 0.218 59 D C 0.535 176.709 176.300 -0.209 0.000 1.112 59 D CA 0.130 54.066 54.000 -0.106 0.000 0.834 59 D CB 0.750 41.509 40.800 -0.069 0.000 0.953 59 D HN 0.260 nan 8.370 nan 0.000 0.505 60 A N -0.211 122.465 122.820 -0.240 0.000 2.566 60 A HA 0.592 4.912 4.320 -0.000 0.000 0.292 60 A C -0.970 176.431 177.584 -0.306 0.000 1.112 60 A CA -0.675 51.163 52.037 -0.330 0.000 0.707 60 A CB 1.017 19.893 19.000 -0.207 0.000 1.302 60 A HN -0.113 nan 8.150 nan 0.000 0.409 61 F N -0.062 119.819 119.950 -0.114 0.000 2.403 61 F HA 0.393 4.920 4.527 0.000 0.000 0.320 61 F C 1.361 177.023 175.800 -0.229 0.000 1.176 61 F CA -0.673 57.237 58.000 -0.150 0.000 1.206 61 F CB 0.523 39.442 39.000 -0.136 0.000 1.235 61 F HN 0.615 nan 8.300 nan 0.000 0.565 62 C N 2.402 121.661 119.300 -0.068 0.000 2.590 62 C HA 0.400 4.860 4.460 -0.000 0.000 0.411 62 C C 1.303 176.056 174.990 -0.395 0.000 1.420 62 C CA 0.917 59.741 59.018 -0.324 0.000 1.643 62 C CB -1.331 26.125 27.740 -0.472 0.000 2.528 62 C HN 1.167 nan 8.230 nan 0.000 0.606 63 G N 4.041 112.537 108.800 -0.507 0.000 2.175 63 G HA2 0.039 3.999 3.960 -0.000 0.000 0.244 63 G HA3 0.039 3.999 3.960 -0.000 0.000 0.244 63 G C 0.196 174.928 174.900 -0.280 0.000 0.982 63 G CA 0.237 45.005 45.100 -0.553 0.000 0.641 63 G HN 1.699 nan 8.290 nan 0.000 0.527 64 A N -0.312 122.381 122.820 -0.213 0.000 2.304 64 A HA 0.777 5.096 4.320 -0.000 0.000 0.271 64 A C 0.317 177.883 177.584 -0.029 0.000 1.091 64 A CA -0.084 51.913 52.037 -0.067 0.000 0.812 64 A CB 0.877 19.833 19.000 -0.073 0.000 1.056 64 A HN 1.440 nan 8.150 nan 0.000 0.489 65 L N 2.498 123.724 121.223 0.005 0.000 2.331 65 L HA 0.530 4.869 4.340 -0.000 0.000 0.278 65 L C 0.128 176.981 176.870 -0.028 0.000 1.106 65 L CA 0.363 55.245 54.840 0.069 0.000 0.824 65 L CB 0.860 42.911 42.059 -0.013 0.000 1.142 65 L HN 0.796 nan 8.230 nan 0.000 0.443 66 V N 3.428 123.340 119.914 -0.004 0.000 3.156 66 V HA 0.782 4.902 4.120 -0.000 0.000 0.311 66 V C -0.463 175.601 176.094 -0.049 0.000 1.208 66 V CA -0.814 61.453 62.300 -0.056 0.000 1.063 66 V CB 1.951 33.736 31.823 -0.062 0.000 1.098 66 V HN 1.016 nan 8.190 nan 0.000 0.452 67 M N 0.181 119.731 119.600 -0.084 0.000 2.622 67 M HA 0.743 5.223 4.480 -0.000 0.000 0.276 67 M C -1.554 174.702 176.300 -0.074 0.000 1.265 67 M CA -0.812 54.436 55.300 -0.087 0.000 0.850 67 M CB 2.653 35.169 32.600 -0.140 0.000 1.720 67 M HN 0.622 nan 8.290 nan 0.000 0.465 68 K N 1.490 121.852 120.400 -0.064 0.000 2.316 68 K HA 0.739 5.059 4.320 -0.000 0.000 0.251 68 K C -1.534 175.038 176.600 -0.047 0.000 0.934 68 K CA -0.587 55.672 56.287 -0.048 0.000 0.802 68 K CB 2.921 35.400 32.500 -0.035 0.000 1.171 68 K HN 0.661 nan 8.250 nan 0.000 0.426 69 I N 2.631 123.184 120.570 -0.027 0.000 2.382 69 I HA 0.233 4.402 4.170 -0.000 0.000 0.285 69 I C 0.867 176.991 176.117 0.012 0.000 1.007 69 I CA 0.019 61.317 61.300 -0.005 0.000 1.142 69 I CB 1.190 39.184 38.000 -0.011 0.000 1.289 69 I HN 0.971 nan 8.210 nan 0.000 0.453 70 G N 4.587 113.396 108.800 0.014 0.000 2.611 70 G HA2 -0.439 3.520 3.960 -0.000 0.000 0.301 70 G HA3 -0.439 3.520 3.960 -0.000 0.000 0.301 70 G C 0.596 175.497 174.900 0.001 0.000 1.233 70 G CA 0.614 45.722 45.100 0.013 0.000 0.993 70 G HN 0.770 nan 8.290 nan 0.000 0.553 71 N N 0.381 119.083 118.700 0.004 0.000 2.327 71 N HA 0.589 5.328 4.740 -0.000 0.000 0.231 71 N C 1.017 176.527 175.510 0.000 0.000 1.130 71 N CA 1.536 54.586 53.050 -0.000 0.000 0.845 71 N CB -0.048 nan 38.487 nan 0.000 1.073 71 N HN 1.745 nan 8.380 nan 0.000 0.496 72 S N -1.027 114.673 115.700 0.001 0.000 2.608 72 S HA 0.549 5.019 4.470 -0.000 0.000 0.261 72 S C 1.058 175.656 174.600 -0.004 0.000 1.314 72 S CA -0.013 58.187 58.200 0.001 0.000 0.992 72 S CB 0.603 63.805 63.200 0.003 0.000 0.935 72 S HN 0.606 nan 8.310 nan 0.000 0.564 73 G N 0.558 109.358 108.800 -0.001 0.000 2.684 73 G HA2 0.435 4.394 3.960 -0.000 0.000 0.255 73 G HA3 0.435 4.394 3.960 -0.000 0.000 0.255 73 G C 0.253 175.145 174.900 -0.013 0.000 1.219 73 G CA -0.207 44.891 45.100 -0.004 0.000 0.901 73 G HN 1.137 nan 8.290 nan 0.000 0.548 74 T N -1.762 112.778 114.554 -0.023 0.000 2.926 74 T HA 0.476 4.826 4.350 -0.000 0.000 0.307 74 T C 0.103 174.780 174.700 -0.039 0.000 1.059 74 T CA -0.129 61.948 62.100 -0.039 0.000 1.122 74 T CB 0.768 69.603 68.868 -0.055 0.000 0.972 74 T HN 0.298 nan 8.240 nan 0.000 0.545 75 I N 3.362 123.898 120.570 -0.057 0.000 2.466 75 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 75 I C -2.504 173.545 176.117 -0.113 0.000 1.026 75 I CA -3.063 58.200 61.300 -0.061 0.000 1.078 75 I CB 2.523 40.492 38.000 -0.052 0.000 1.249 75 I HN 0.419 nan 8.210 nan 0.000 0.429 76 P HA 0.044 nan 4.420 nan 0.000 0.265 76 P C 0.343 177.525 177.300 -0.196 0.000 1.193 76 P CA 0.025 63.042 63.100 -0.138 0.000 0.765 76 P CB 1.090 32.715 31.700 -0.125 0.000 0.823 77 V N 1.416 121.218 119.914 -0.187 0.000 3.013 77 V HA 0.006 4.126 4.120 -0.000 0.000 0.238 77 V C 1.070 177.058 176.094 -0.176 0.000 1.161 77 V CA 0.536 62.705 62.300 -0.218 0.000 1.170 77 V CB -0.864 30.845 31.823 -0.190 0.000 0.917 77 V HN 0.652 nan 8.190 nan 0.000 0.478 78 N N 0.644 119.249 118.700 -0.158 0.000 1.192 78 N HA -0.286 4.454 4.740 -0.000 0.000 0.127 78 N C 1.473 176.865 175.510 -0.196 0.000 0.811 78 N CA 2.668 55.624 53.050 -0.157 0.000 0.897 78 N CB -1.351 37.069 38.487 -0.112 0.000 1.110 78 N HN 0.554 nan 8.380 nan 0.000 0.573 79 T N -1.561 112.897 114.554 -0.160 0.000 3.051 79 T HA 0.380 4.729 4.350 -0.000 0.000 0.269 79 T C 1.033 175.661 174.700 -0.120 0.000 1.127 79 T CA 1.628 63.631 62.100 -0.161 0.000 1.107 79 T CB -0.307 68.492 68.868 -0.116 0.000 0.898 79 T HN 1.263 nan 8.240 nan 0.000 0.517 80 G N 0.002 108.737 108.800 -0.110 0.000 2.369 80 G HA2 0.377 4.337 3.960 -0.000 0.000 0.307 80 G HA3 0.377 4.337 3.960 -0.000 0.000 0.307 80 G C -2.188 172.664 174.900 -0.080 0.000 1.327 80 G CA -1.074 43.976 45.100 -0.084 0.000 0.963 80 G HN 0.403 nan 8.290 nan 0.000 0.590 81 L N -0.239 120.944 121.223 -0.066 0.000 2.410 81 L HA 0.668 5.008 4.340 -0.000 0.000 0.270 81 L C -1.182 175.768 176.870 0.134 0.000 0.983 81 L CA -0.725 54.085 54.840 -0.050 0.000 0.822 81 L CB 2.394 44.234 42.059 -0.365 0.000 1.285 81 L HN 0.563 nan 8.230 nan 0.000 0.409 82 F N 3.739 123.734 119.950 0.074 0.000 2.375 82 F HA 0.470 4.998 4.527 0.001 0.000 0.361 82 F C 0.617 176.506 175.800 0.147 0.000 1.117 82 F CA -0.505 57.549 58.000 0.090 0.000 1.037 82 F CB 0.515 39.551 39.000 0.061 0.000 1.192 82 F HN 0.478 nan 8.300 nan 0.000 0.452 83 R N 3.609 123.911 120.500 -0.330 0.000 3.188 83 R HA -0.273 4.066 4.340 -0.000 0.000 0.247 83 R C -1.379 174.969 176.300 0.081 0.000 0.918 83 R CA 0.752 56.722 56.100 -0.216 0.000 0.629 83 R CB -1.472 28.568 30.300 -0.434 0.000 1.087 83 R HN 0.722 nan 8.270 nan 0.000 0.462 84 W N 0.978 122.257 121.300 -0.035 0.000 2.496 84 W HA 0.515 5.174 4.660 -0.002 0.000 0.327 84 W C -0.460 176.086 176.519 0.045 0.000 1.086 84 W CA -0.632 56.719 57.345 0.011 0.000 1.222 84 W CB 1.143 30.607 29.460 0.006 0.000 1.304 84 W HN -0.038 nan 8.180 nan 0.000 0.547 85 V N 6.074 125.667 119.914 -0.534 0.000 2.555 85 V HA 0.671 4.791 4.120 -0.000 0.000 0.302 85 V C 0.469 175.760 176.094 -1.338 0.000 1.038 85 V CA -1.091 60.882 62.300 -0.546 0.000 0.887 85 V CB 0.844 32.502 31.823 -0.275 0.000 0.991 85 V HN 0.769 nan 8.190 nan 0.000 0.434 86 A N 6.263 128.430 122.820 -1.089 0.000 2.366 86 A HA 0.714 5.033 4.320 -0.000 0.000 0.249 86 A C -2.230 175.046 177.584 -0.512 0.000 1.084 86 A CA -1.062 50.322 52.037 -1.089 0.000 0.794 86 A CB -0.347 18.161 19.000 -0.820 0.000 1.034 86 A HN 0.711 nan 8.150 nan 0.000 0.491 87 P HA 0.071 nan 4.420 nan 0.000 0.270 87 P C -0.478 176.762 177.300 -0.099 0.000 1.227 87 P CA -0.370 62.630 63.100 -0.165 0.000 0.788 87 P CB 0.250 31.898 31.700 -0.086 0.000 0.926 88 N N 1.537 120.198 118.700 -0.065 0.000 2.407 88 N HA -0.047 4.693 4.740 -0.000 0.000 0.250 88 N C 0.459 175.961 175.510 -0.014 0.000 1.236 88 N CA 0.558 53.589 53.050 -0.032 0.000 0.879 88 N CB -0.841 37.629 38.487 -0.028 0.000 1.088 88 N HN 0.447 nan 8.380 nan 0.000 0.450 89 N N -2.342 116.361 118.700 0.005 0.000 2.909 89 N HA -0.186 4.554 4.740 -0.000 0.000 0.242 89 N C -1.122 174.404 175.510 0.026 0.000 0.975 89 N CA 0.366 53.425 53.050 0.015 0.000 0.921 89 N CB -0.915 37.575 38.487 0.006 0.000 1.112 89 N HN 0.182 nan 8.380 nan 0.000 0.581 90 V N 1.589 121.521 119.914 0.029 0.000 2.383 90 V HA 0.433 4.553 4.120 -0.000 0.000 0.275 90 V C 0.302 176.467 176.094 0.118 0.000 1.036 90 V CA 0.047 62.367 62.300 0.032 0.000 0.889 90 V CB 1.275 33.082 31.823 -0.026 0.000 0.985 90 V HN 0.233 nan 8.190 nan 0.000 0.459 91 Q N 4.134 124.012 119.800 0.130 0.000 2.578 91 Q HA 0.766 5.106 4.340 -0.000 0.000 0.284 91 Q C -0.408 175.672 176.000 0.133 0.000 0.960 91 Q CA -0.407 55.526 55.803 0.216 0.000 0.809 91 Q CB 2.414 31.247 28.738 0.159 0.000 1.462 91 Q HN 1.137 nan 8.270 nan 0.000 0.392 92 G N 0.002 108.888 108.800 0.142 0.000 2.331 92 G HA2 0.404 4.364 3.960 -0.000 0.000 0.402 92 G HA3 0.404 4.364 3.960 -0.000 0.000 0.402 92 G C -1.072 173.870 174.900 0.070 0.000 1.275 92 G CA -0.382 44.764 45.100 0.077 0.000 1.003 92 G HN 1.238 nan 8.290 nan 0.000 0.500 93 A N -0.483 122.350 122.820 0.023 0.000 2.498 93 A HA 0.561 4.881 4.320 -0.000 0.000 0.239 93 A C 0.684 178.252 177.584 -0.027 0.000 1.068 93 A CA 0.268 52.298 52.037 -0.011 0.000 0.766 93 A CB -0.154 18.824 19.000 -0.037 0.000 1.003 93 A HN 1.048 nan 8.150 nan 0.000 0.497 94 I N 2.290 122.822 120.570 -0.064 0.000 2.325 94 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 94 I C 0.137 176.150 176.117 -0.174 0.000 1.019 94 I CA 0.172 61.411 61.300 -0.102 0.000 1.302 94 I CB 1.193 39.128 38.000 -0.108 0.000 1.401 94 I HN 0.537 nan 8.210 nan 0.000 0.485 95 T N 7.517 121.991 114.554 -0.134 0.000 2.779 95 T HA 0.539 4.889 4.350 -0.000 0.000 0.280 95 T C -0.134 174.500 174.700 -0.109 0.000 0.987 95 T CA -0.497 61.522 62.100 -0.135 0.000 0.966 95 T CB 1.130 69.947 68.868 -0.085 0.000 0.933 95 T HN 0.277 nan 8.240 nan 0.000 0.442 96 L N 4.513 125.671 121.223 -0.108 0.000 2.307 96 L HA 0.680 5.020 4.340 -0.000 0.000 0.282 96 L C -0.451 176.445 176.870 0.044 0.000 1.051 96 L CA -0.767 54.056 54.840 -0.029 0.000 0.804 96 L CB 0.956 43.014 42.059 -0.000 0.000 1.197 96 L HN 0.517 nan 8.230 nan 0.000 0.431 97 I N 1.529 122.153 120.570 0.090 0.000 2.656 97 I HA 0.242 4.412 4.170 -0.000 0.000 0.292 97 I C -1.042 175.231 176.117 0.260 0.000 1.144 97 I CA -0.810 60.584 61.300 0.156 0.000 1.038 97 I CB 2.088 40.147 38.000 0.099 0.000 1.244 97 I HN 0.336 nan 8.210 nan 0.000 0.420 98 Y N 4.321 124.750 120.300 0.214 0.000 2.442 98 Y HA 0.168 4.717 4.550 -0.001 0.000 0.330 98 Y C 0.503 176.522 175.900 0.199 0.000 1.129 98 Y CA 0.082 58.318 58.100 0.227 0.000 1.365 98 Y CB 0.540 39.120 38.460 0.201 0.000 1.233 98 Y HN 0.535 nan 8.280 nan 0.000 0.529 99 N N 5.021 123.579 118.700 -0.237 0.000 2.402 99 N HA 0.121 4.861 4.740 -0.000 0.000 0.252 99 N C -1.370 173.939 175.510 -0.335 0.000 1.118 99 N CA 0.253 53.177 53.050 -0.211 0.000 0.945 99 N CB 0.015 38.367 38.487 -0.224 0.000 1.147 99 N HN 0.716 nan 8.380 nan 0.000 0.495 100 D N 1.098 121.356 120.400 -0.236 0.000 2.664 100 D HA 0.357 4.997 4.640 -0.000 0.000 0.292 100 D C -1.026 175.179 176.300 -0.158 0.000 1.214 100 D CA -0.488 53.292 54.000 -0.366 0.000 0.932 100 D CB 1.638 41.959 40.800 -0.798 0.000 1.420 100 D HN 0.045 nan 8.370 nan 0.000 0.471 101 V N 2.320 122.168 119.914 -0.109 0.000 2.530 101 V HA 0.302 4.422 4.120 -0.000 0.000 0.282 101 V C -1.942 174.254 176.094 0.170 0.000 1.048 101 V CA -1.208 61.109 62.300 0.028 0.000 0.997 101 V CB 1.044 32.881 31.823 0.024 0.000 0.987 101 V HN 0.454 nan 8.190 nan 0.000 0.477 102 P HA 0.132 nan 4.420 nan 0.000 0.262 102 P C 0.943 178.354 177.300 0.184 0.000 1.182 102 P CA 1.499 64.734 63.100 0.225 0.000 0.761 102 P CB 0.411 32.181 31.700 0.116 0.000 0.795 103 G N 2.306 111.232 108.800 0.210 0.000 2.179 103 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.260 103 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.260 103 G C 0.600 175.600 174.900 0.168 0.000 0.977 103 G CA 0.547 45.738 45.100 0.153 0.000 0.641 103 G HN 0.714 nan 8.290 nan 0.000 0.533 104 T N -3.372 111.314 114.554 0.219 0.000 3.182 104 T HA 0.429 4.779 4.350 -0.000 0.000 0.277 104 T C 1.336 176.114 174.700 0.129 0.000 1.013 104 T CA 0.420 62.601 62.100 0.136 0.000 0.900 104 T CB -0.046 68.867 68.868 0.074 0.000 1.098 104 T HN 0.217 nan 8.240 nan 0.000 0.543 105 Y N 1.702 122.047 120.300 0.075 0.000 2.516 105 Y HA 0.309 4.859 4.550 0.001 0.000 0.291 105 Y C 2.535 178.462 175.900 0.045 0.000 1.131 105 Y CA 0.465 58.611 58.100 0.078 0.000 1.281 105 Y CB -0.443 38.057 38.460 0.067 0.000 1.013 105 Y HN 0.447 nan 8.280 nan 0.000 0.554 106 G N 0.758 109.664 108.800 0.176 0.000 2.448 106 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.219 106 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.219 106 G C 1.357 176.294 174.900 0.062 0.000 1.127 106 G CA 1.126 46.287 45.100 0.102 0.000 0.766 106 G HN 0.477 nan 8.290 nan 0.000 0.552 107 N N 0.564 119.297 118.700 0.055 0.000 2.314 107 N HA 0.046 4.786 4.740 -0.000 0.000 0.200 107 N C -0.155 175.357 175.510 0.004 0.000 1.135 107 N CA -0.377 52.688 53.050 0.026 0.000 0.835 107 N CB -0.317 38.185 38.487 0.026 0.000 0.989 107 N HN 0.038 nan 8.380 nan 0.000 0.478 108 N N 0.567 119.270 118.700 0.006 0.000 2.483 108 N HA 0.295 5.035 4.740 -0.000 0.000 0.269 108 N C -0.183 175.274 175.510 -0.089 0.000 1.209 108 N CA -0.186 52.834 53.050 -0.050 0.000 0.969 108 N CB 1.326 39.764 38.487 -0.082 0.000 1.173 108 N HN 0.419 nan 8.380 nan 0.000 0.475 109 S N -1.610 114.006 115.700 -0.140 0.000 2.607 109 S HA 0.859 5.329 4.470 -0.000 0.000 0.273 109 S C 0.137 174.631 174.600 -0.177 0.000 1.148 109 S CA -0.169 57.956 58.200 -0.125 0.000 0.833 109 S CB 1.456 64.613 63.200 -0.072 0.000 1.130 109 S HN 0.961 nan 8.310 nan 0.000 0.470 110 G N 0.649 109.367 108.800 -0.136 0.000 2.693 110 G HA2 0.335 4.295 3.960 -0.000 0.000 0.226 110 G HA3 0.335 4.295 3.960 -0.000 0.000 0.226 110 G C -0.189 174.561 174.900 -0.250 0.000 1.354 110 G CA 0.248 45.265 45.100 -0.139 0.000 0.873 110 G HN 2.551 nan 8.290 nan 0.000 0.562 111 S N -1.838 113.696 115.700 -0.278 0.000 2.595 111 S HA 0.735 5.205 4.470 -0.000 0.000 0.270 111 S C -1.306 173.116 174.600 -0.297 0.000 1.145 111 S CA -0.794 57.219 58.200 -0.312 0.000 0.825 111 S CB 1.658 64.795 63.200 -0.105 0.000 1.107 111 S HN 1.511 nan 8.310 nan 0.000 0.461 112 F N 1.325 121.319 119.950 0.074 0.000 2.480 112 F HA 0.755 5.282 4.527 -0.001 0.000 0.329 112 F C 0.812 176.646 175.800 0.056 0.000 1.091 112 F CA -0.968 57.069 58.000 0.060 0.000 0.972 112 F CB 2.084 41.136 39.000 0.086 0.000 1.150 112 F HN 0.701 nan 8.300 nan 0.000 0.467 113 S N 2.101 117.937 115.700 0.227 0.000 2.475 113 S HA 0.753 5.223 4.470 -0.000 0.000 0.281 113 S C -1.031 173.634 174.600 0.108 0.000 1.198 113 S CA -0.387 57.881 58.200 0.113 0.000 1.063 113 S CB 0.338 63.569 63.200 0.052 0.000 0.972 113 S HN 0.394 nan 8.310 nan 0.000 0.486 114 V N 6.181 126.160 119.914 0.108 0.000 2.638 114 V HA 0.509 4.629 4.120 -0.000 0.000 0.306 114 V C -0.456 175.710 176.094 0.120 0.000 1.052 114 V CA -1.093 61.304 62.300 0.163 0.000 0.885 114 V CB 2.079 34.094 31.823 0.320 0.000 0.999 114 V HN 0.835 nan 8.190 nan 0.000 0.424 115 N N 4.081 122.845 118.700 0.107 0.000 2.399 115 N HA 0.691 5.431 4.740 -0.000 0.000 0.295 115 N C -1.179 174.437 175.510 0.176 0.000 1.048 115 N CA -0.333 52.782 53.050 0.107 0.000 0.886 115 N CB 2.625 41.139 38.487 0.046 0.000 1.185 115 N HN 0.559 nan 8.380 nan 0.000 0.487 116 I N 0.610 121.329 120.570 0.249 0.000 2.498 116 I HA 0.499 4.669 4.170 -0.000 0.000 0.290 116 I C 0.424 176.637 176.117 0.159 0.000 1.032 116 I CA -0.833 60.583 61.300 0.193 0.000 1.073 116 I CB 2.269 40.393 38.000 0.206 0.000 1.251 116 I HN 0.384 nan 8.210 nan 0.000 0.426 117 G N 4.424 113.287 108.800 0.105 0.000 2.574 117 G HA2 0.555 4.515 3.960 -0.000 0.000 0.299 117 G HA3 0.555 4.515 3.960 -0.000 0.000 0.299 117 G C -1.317 173.624 174.900 0.069 0.000 1.298 117 G CA -0.731 44.418 45.100 0.082 0.000 0.952 117 G HN 0.439 nan 8.290 nan 0.000 0.477 118 K N 1.036 121.468 120.400 0.054 0.000 2.172 118 K HA 0.330 4.650 4.320 -0.000 0.000 0.276 118 K C -0.801 175.806 176.600 0.011 0.000 1.013 118 K CA -0.579 55.730 56.287 0.036 0.000 0.913 118 K CB 1.356 33.865 32.500 0.014 0.000 1.055 118 K HN 0.435 nan 8.250 nan 0.000 0.461 119 D N 1.724 122.123 120.400 -0.002 0.000 2.440 119 D HA 0.096 4.736 4.640 -0.000 0.000 0.258 119 D C 0.050 176.334 176.300 -0.026 0.000 1.092 119 D CA -0.506 53.477 54.000 -0.028 0.000 1.016 119 D CB 0.917 41.678 40.800 -0.065 0.000 1.141 119 D HN 0.322 nan 8.370 nan 0.000 0.552 120 Q N 0.048 119.830 119.800 -0.030 0.000 2.333 120 Q HA 0.235 4.575 4.340 -0.000 0.000 0.299 120 Q C -0.057 175.926 176.000 -0.028 0.000 1.067 120 Q CA 0.622 56.410 55.803 -0.025 0.000 0.943 120 Q CB 0.575 29.300 28.738 -0.021 0.000 1.233 120 Q HN 0.510 nan 8.270 nan 0.000 0.401 121 S N 0.000 115.684 115.700 -0.027 0.000 2.498 121 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 121 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 121 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517