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 2vxj_1_D DATA FIRST_RESID 1 DATA SEQUENCE AWKGEVLANN EAGQVTSIIY NPGDVITIVA AGWASYGPTQ KWGPQGDREH DATA SEQUENCE PDQGLICHDA FCGALVMKIG NSGTIPVNTG LFRWVAPXNV 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 0.000 177.712 177.584 0.214 0.000 1.274 1 A CA 0.000 52.119 52.037 0.136 0.000 0.836 1 A CB 0.000 19.050 19.000 0.083 0.000 0.831 2 W N 1.648 122.960 121.300 0.020 0.000 3.138 2 W HA 0.717 5.377 4.660 0.000 0.000 0.331 2 W C -1.050 175.482 176.519 0.021 0.000 1.166 2 W CA -0.267 57.091 57.345 0.021 0.000 1.212 2 W CB 1.598 31.073 29.460 0.024 0.000 1.399 2 W HN 0.814 nan 8.180 nan 0.000 0.514 3 K N 4.232 124.097 120.400 -0.893 0.000 2.482 3 K HA 0.768 5.087 4.320 -0.000 0.000 0.251 3 K C -0.524 175.186 176.600 -1.483 0.000 0.936 3 K CA -0.573 55.163 56.287 -0.918 0.000 0.791 3 K CB 1.685 33.932 32.500 -0.422 0.000 1.213 3 K HN 0.792 nan 8.250 nan 0.000 0.428 4 G N 1.955 109.948 108.800 -1.345 0.000 2.488 4 G HA2 0.250 4.210 3.960 -0.000 0.000 0.301 4 G HA3 0.250 4.210 3.960 -0.000 0.000 0.301 4 G C -1.719 173.068 174.900 -0.188 0.000 1.339 4 G CA -0.596 44.034 45.100 -0.783 0.000 0.803 4 G HN 0.404 nan 8.290 nan 0.000 0.482 5 E N -0.039 120.172 120.200 0.019 0.000 2.166 5 E HA 0.512 4.862 4.350 -0.000 0.000 0.275 5 E C -0.690 176.022 176.600 0.185 0.000 0.941 5 E CA -0.598 55.861 56.400 0.098 0.000 0.784 5 E CB 2.301 32.026 29.700 0.043 0.000 1.115 5 E HN 0.263 nan 8.360 nan 0.000 0.399 6 V N 4.277 124.308 119.914 0.195 0.000 2.311 6 V HA 0.177 4.297 4.120 -0.000 0.000 0.275 6 V C -0.025 176.102 176.094 0.054 0.000 1.022 6 V CA -0.815 61.594 62.300 0.182 0.000 0.830 6 V CB 0.602 32.592 31.823 0.278 0.000 1.012 6 V HN 0.458 nan 8.190 nan 0.000 0.452 7 L N 3.777 125.010 121.223 0.018 0.000 2.416 7 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 7 L C 1.555 178.347 176.870 -0.131 0.000 1.161 7 L CA 0.779 55.575 54.840 -0.072 0.000 0.845 7 L CB 0.915 42.954 42.059 -0.034 0.000 1.119 7 L HN 0.708 nan 8.230 nan 0.000 0.464 8 A N 3.134 125.730 122.820 -0.373 0.000 2.067 8 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 8 A C 1.564 178.980 177.584 -0.280 0.000 1.158 8 A CA 1.370 52.929 52.037 -0.795 0.000 0.661 8 A CB -0.650 17.497 19.000 -1.422 0.000 0.801 8 A HN 0.891 nan 8.150 nan 0.000 0.452 9 N N -0.263 118.381 118.700 -0.093 0.000 2.336 9 N HA -0.030 4.710 4.740 -0.000 0.000 0.189 9 N C -0.107 175.478 175.510 0.126 0.000 1.113 9 N CA 0.062 53.164 53.050 0.086 0.000 0.858 9 N CB -0.623 37.877 38.487 0.022 0.000 0.970 9 N HN 0.235 nan 8.380 nan 0.000 0.471 10 N N 1.630 120.379 118.700 0.082 0.000 2.555 10 N HA 0.002 4.742 4.740 -0.000 0.000 0.244 10 N C 0.603 176.044 175.510 -0.116 0.000 1.114 10 N CA -0.047 53.005 53.050 0.003 0.000 0.963 10 N CB 0.601 39.097 38.487 0.015 0.000 1.276 10 N HN 0.338 nan 8.380 nan 0.000 0.510 11 E N 2.932 122.930 120.200 -0.336 0.000 2.152 11 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 11 E C 1.372 177.699 176.600 -0.454 0.000 0.983 11 E CA 0.874 56.752 56.400 -0.871 0.000 0.818 11 E CB 0.114 29.331 29.700 -0.804 0.000 0.758 11 E HN 0.671 nan 8.360 nan 0.000 0.467 12 A N 0.800 123.483 122.820 -0.227 0.000 1.972 12 A HA 0.133 4.453 4.320 -0.000 0.000 0.219 12 A C 1.283 178.813 177.584 -0.090 0.000 1.169 12 A CA 1.328 53.288 52.037 -0.129 0.000 0.635 12 A CB -0.889 18.063 19.000 -0.080 0.000 0.810 12 A HN 0.490 nan 8.150 nan 0.000 0.446 13 G N -1.865 106.895 108.800 -0.067 0.000 2.730 13 G HA2 0.072 4.032 3.960 -0.000 0.000 0.686 13 G HA3 0.072 4.032 3.960 -0.000 0.000 0.686 13 G C -0.595 174.302 174.900 -0.005 0.000 1.343 13 G CA -0.030 45.063 45.100 -0.012 0.000 0.826 13 G HN 0.830 nan 8.290 nan 0.000 0.582 14 Q N -0.042 119.767 119.800 0.015 0.000 2.360 14 Q HA 0.570 4.910 4.340 -0.000 0.000 0.254 14 Q C 0.465 176.413 176.000 -0.086 0.000 0.975 14 Q CA -0.526 55.288 55.803 0.019 0.000 0.912 14 Q CB 1.189 29.994 28.738 0.112 0.000 1.212 14 Q HN 1.033 nan 8.270 nan 0.000 0.452 15 V N 3.869 123.732 119.914 -0.086 0.000 2.763 15 V HA 0.258 4.378 4.120 -0.000 0.000 0.306 15 V C 0.847 176.741 176.094 -0.333 0.000 1.059 15 V CA 0.415 62.618 62.300 -0.162 0.000 1.138 15 V CB 0.469 32.240 31.823 -0.086 0.000 0.940 15 V HN 0.973 nan 8.190 nan 0.000 0.489 16 T N 0.074 114.300 114.554 -0.546 0.000 2.905 16 T HA 0.402 4.752 4.350 -0.000 0.000 0.283 16 T C 0.848 175.257 174.700 -0.484 0.000 1.031 16 T CA 0.011 61.469 62.100 -1.068 0.000 1.002 16 T CB 1.701 69.700 68.868 -1.448 0.000 1.200 16 T HN 0.758 nan 8.240 nan 0.000 0.560 17 S N -0.443 115.036 115.700 -0.368 0.000 2.575 17 S HA 0.234 4.704 4.470 -0.000 0.000 0.215 17 S C 0.635 175.215 174.600 -0.034 0.000 0.966 17 S CA -0.557 57.619 58.200 -0.039 0.000 0.911 17 S CB -0.413 62.888 63.200 0.168 0.000 0.780 17 S HN 0.620 nan 8.310 nan 0.000 0.514 18 I N 3.660 124.171 120.570 -0.099 0.000 2.396 18 I HA 0.295 4.465 4.170 -0.000 0.000 0.289 18 I C -0.239 175.871 176.117 -0.012 0.000 1.056 18 I CA -0.922 60.365 61.300 -0.020 0.000 1.365 18 I CB 0.221 38.224 38.000 0.005 0.000 1.407 18 I HN 0.199 nan 8.210 nan 0.000 0.509 19 I N 7.534 128.111 120.570 0.012 0.000 2.307 19 I HA 0.134 4.304 4.170 -0.000 0.000 0.289 19 I C -0.123 176.019 176.117 0.042 0.000 1.021 19 I CA -0.894 60.421 61.300 0.025 0.000 1.224 19 I CB 0.409 38.411 38.000 0.003 0.000 1.376 19 I HN 0.418 nan 8.210 nan 0.000 0.470 20 Y N 7.772 128.077 120.300 0.007 0.000 2.480 20 Y HA 0.214 4.764 4.550 -0.000 0.000 0.341 20 Y C 0.188 176.097 175.900 0.014 0.000 1.031 20 Y CA 0.233 58.350 58.100 0.029 0.000 1.295 20 Y CB 0.288 38.787 38.460 0.065 0.000 1.162 20 Y HN 0.508 nan 8.280 nan 0.000 0.523 21 N N 7.629 126.009 118.700 -0.533 0.000 2.430 21 N HA 0.329 5.069 4.740 -0.000 0.000 0.298 21 N C -2.887 172.359 175.510 -0.440 0.000 1.130 21 N CA -1.986 50.865 53.050 -0.330 0.000 0.894 21 N CB 1.299 39.660 38.487 -0.210 0.000 1.209 21 N HN 0.390 nan 8.380 nan 0.000 0.503 22 P HA 0.011 nan 4.420 nan 0.000 0.260 22 P C 0.846 178.056 177.300 -0.149 0.000 1.172 22 P CA 1.079 64.122 63.100 -0.095 0.000 0.760 22 P CB 0.166 31.841 31.700 -0.042 0.000 0.773 23 G N 2.232 110.965 108.800 -0.112 0.000 2.195 23 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.246 23 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.246 23 G C 0.013 174.831 174.900 -0.136 0.000 0.984 23 G CA -0.310 44.731 45.100 -0.098 0.000 0.633 23 G HN 0.490 nan 8.290 nan 0.000 0.525 24 D N 0.549 120.758 120.400 -0.317 0.000 2.455 24 D HA 0.407 5.047 4.640 -0.000 0.000 0.241 24 D C 0.644 176.942 176.300 -0.002 0.000 1.138 24 D CA 0.272 54.100 54.000 -0.288 0.000 0.877 24 D CB 1.591 42.019 40.800 -0.620 0.000 1.187 24 D HN 0.213 nan 8.370 nan 0.000 0.451 25 V N 4.119 124.051 119.914 0.029 0.000 2.370 25 V HA 0.388 4.508 4.120 -0.000 0.000 0.279 25 V C 0.504 176.678 176.094 0.134 0.000 1.029 25 V CA -0.700 61.653 62.300 0.089 0.000 0.870 25 V CB 0.792 32.621 31.823 0.010 0.000 0.984 25 V HN 0.355 nan 8.190 nan 0.000 0.451 26 I N 1.495 122.213 120.570 0.247 0.000 2.646 26 I HA 0.802 4.972 4.170 -0.000 0.000 0.299 26 I C -0.367 175.829 176.117 0.133 0.000 1.036 26 I CA -0.339 61.087 61.300 0.210 0.000 1.074 26 I CB 2.666 40.846 38.000 0.300 0.000 1.258 26 I HN 0.409 nan 8.210 nan 0.000 0.430 27 T N 6.413 121.003 114.554 0.061 0.000 2.792 27 T HA 0.619 4.969 4.350 -0.000 0.000 0.280 27 T C -0.282 174.447 174.700 0.048 0.000 0.990 27 T CA -0.310 61.806 62.100 0.026 0.000 0.960 27 T CB 1.157 70.002 68.868 -0.038 0.000 0.939 27 T HN 0.391 nan 8.240 nan 0.000 0.439 28 I N 3.210 123.796 120.570 0.027 0.000 2.436 28 I HA 0.509 4.679 4.170 -0.000 0.000 0.289 28 I C -0.723 175.406 176.117 0.020 0.000 1.010 28 I CA -1.113 60.197 61.300 0.017 0.000 1.098 28 I CB 2.039 40.008 38.000 -0.051 0.000 1.266 28 I HN 0.248 nan 8.210 nan 0.000 0.434 29 V N 5.287 125.221 119.914 0.033 0.000 2.444 29 V HA 0.647 4.767 4.120 -0.000 0.000 0.294 29 V C 0.136 176.228 176.094 -0.002 0.000 1.022 29 V CA -0.509 61.799 62.300 0.012 0.000 0.850 29 V CB 1.560 33.399 31.823 0.026 0.000 0.992 29 V HN 0.835 nan 8.190 nan 0.000 0.426 30 A N 4.020 126.808 122.820 -0.054 0.000 2.330 30 A HA 1.003 5.323 4.320 -0.000 0.000 0.327 30 A C -0.093 177.412 177.584 -0.132 0.000 1.155 30 A CA -0.166 51.822 52.037 -0.082 0.000 0.803 30 A CB 1.517 20.416 19.000 -0.168 0.000 1.208 30 A HN 1.404 nan 8.150 nan 0.000 0.477 31 A N 0.962 123.736 122.820 -0.075 0.000 2.515 31 A HA 1.018 5.338 4.320 -0.000 0.000 0.296 31 A C 0.140 177.727 177.584 0.005 0.000 1.094 31 A CA -0.015 51.955 52.037 -0.112 0.000 0.718 31 A CB 1.370 20.322 19.000 -0.081 0.000 1.307 31 A HN 2.819 nan 8.150 nan 0.000 0.408 32 G N -1.253 107.443 108.800 -0.173 0.000 2.331 32 G HA2 0.272 4.232 3.960 -0.000 0.000 0.402 32 G HA3 0.272 4.232 3.960 -0.000 0.000 0.402 32 G C -1.663 173.070 174.900 -0.278 0.000 1.275 32 G CA -0.504 44.515 45.100 -0.135 0.000 1.003 32 G HN 1.262 nan 8.290 nan 0.000 0.500 33 W N 0.052 121.514 121.300 0.271 0.000 2.839 33 W HA 0.772 5.432 4.660 -0.000 0.000 0.334 33 W C 0.214 176.762 176.519 0.049 0.000 1.064 33 W CA -0.060 57.413 57.345 0.213 0.000 1.236 33 W CB 2.527 32.040 29.460 0.087 0.000 1.405 33 W HN 1.229 nan 8.180 nan 0.000 0.478 34 A N 1.799 124.830 122.820 0.352 0.000 2.566 34 A HA 0.865 5.185 4.320 -0.000 0.000 0.292 34 A C -1.237 176.581 177.584 0.390 0.000 1.112 34 A CA -0.725 51.372 52.037 0.101 0.000 0.707 34 A CB 2.063 20.856 19.000 -0.346 0.000 1.302 34 A HN 0.418 nan 8.150 nan 0.000 0.409 35 S N -0.893 114.949 115.700 0.236 0.000 2.536 35 S HA 0.554 5.024 4.470 -0.000 0.000 0.287 35 S C -0.331 174.388 174.600 0.199 0.000 1.101 35 S CA -0.321 58.078 58.200 0.332 0.000 0.950 35 S CB 0.920 64.214 63.200 0.156 0.000 1.056 35 S HN 1.385 nan 8.310 nan 0.000 0.481 36 Y N 2.345 122.790 120.300 0.241 0.000 2.470 36 Y HA 0.628 5.178 4.550 -0.000 0.000 0.284 36 Y C 1.230 177.138 175.900 0.014 0.000 1.188 36 Y CA 0.214 58.381 58.100 0.111 0.000 1.269 36 Y CB -0.152 38.300 38.460 -0.012 0.000 1.094 36 Y HN 0.839 nan 8.280 nan 0.000 0.518 37 G N -0.664 107.971 108.800 -0.275 0.000 4.332 37 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.198 37 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.198 37 G C -2.213 172.575 174.900 -0.186 0.000 1.460 37 G CA -0.415 44.576 45.100 -0.182 0.000 0.900 37 G HN 0.255 nan 8.290 nan 0.000 0.325 38 P HA 0.255 nan 4.420 nan 0.000 0.270 38 P C 0.877 178.134 177.300 -0.072 0.000 1.227 38 P CA 0.871 63.907 63.100 -0.107 0.000 0.788 38 P CB 0.634 32.333 31.700 -0.002 0.000 0.926 39 T N -0.858 113.653 114.554 -0.072 0.000 2.951 39 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 39 T C 0.774 175.372 174.700 -0.170 0.000 1.073 39 T CA 0.986 63.027 62.100 -0.098 0.000 1.134 39 T CB -0.349 68.470 68.868 -0.082 0.000 0.884 39 T HN 0.359 nan 8.240 nan 0.000 0.479 40 Q N 0.945 120.597 119.800 -0.247 0.000 2.584 40 Q HA 0.255 4.595 4.340 -0.000 0.000 0.235 40 Q C -0.261 175.381 176.000 -0.597 0.000 1.079 40 Q CA 0.272 55.768 55.803 -0.512 0.000 0.977 40 Q CB 0.504 28.781 28.738 -0.768 0.000 1.293 40 Q HN 0.255 nan 8.270 nan 0.000 0.553 41 K N 0.453 120.437 120.400 -0.693 0.000 2.385 41 K HA 0.465 4.785 4.320 -0.000 0.000 0.248 41 K C -1.050 175.362 176.600 -0.314 0.000 0.955 41 K CA -0.547 55.572 56.287 -0.279 0.000 0.816 41 K CB 1.948 34.435 32.500 -0.022 0.000 1.250 41 K HN 0.554 nan 8.250 nan 0.000 0.434 42 W N -0.057 121.498 121.300 0.426 0.000 2.902 42 W HA 0.430 5.090 4.660 0.000 0.000 0.346 42 W C 0.358 177.242 176.519 0.609 0.000 1.139 42 W CA -0.996 56.652 57.345 0.505 0.000 1.139 42 W CB 1.814 31.485 29.460 0.353 0.000 1.439 42 W HN 0.730 nan 8.180 nan 0.000 0.558 43 G N 0.870 110.026 108.800 0.594 0.000 2.543 43 G HA2 0.310 4.270 3.960 -0.000 0.000 0.290 43 G HA3 0.310 4.270 3.960 -0.000 0.000 0.290 43 G C -1.746 173.200 174.900 0.076 0.000 1.310 43 G CA -0.890 44.297 45.100 0.145 0.000 1.025 43 G HN 0.125 nan 8.290 nan 0.000 0.502 44 P HA -0.039 nan 4.420 nan 0.000 0.234 44 P C 1.026 178.149 177.300 -0.295 0.000 1.167 44 P CA 0.893 63.435 63.100 -0.930 0.000 0.763 44 P CB 0.308 31.324 31.700 -1.139 0.000 0.835 45 Q N -0.571 119.173 119.800 -0.093 0.000 2.432 45 Q HA 0.194 4.534 4.340 -0.000 0.000 0.205 45 Q C 1.130 177.223 176.000 0.154 0.000 0.945 45 Q CA 0.535 56.362 55.803 0.041 0.000 0.924 45 Q CB -0.130 28.660 28.738 0.087 0.000 1.016 45 Q HN 0.246 nan 8.270 nan 0.000 0.503 46 G N 1.520 110.418 108.800 0.164 0.000 2.632 46 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.224 46 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.224 46 G C -1.057 173.826 174.900 -0.029 0.000 1.341 46 G CA -0.223 44.939 45.100 0.102 0.000 0.880 46 G HN 0.303 nan 8.290 nan 0.000 0.566 47 D N 0.374 120.534 120.400 -0.401 0.000 2.441 47 D HA 0.421 5.061 4.640 -0.000 0.000 0.231 47 D C 1.779 177.688 176.300 -0.652 0.000 1.073 47 D CA -0.319 53.277 54.000 -0.674 0.000 0.850 47 D CB 0.594 40.627 40.800 -1.278 0.000 1.062 47 D HN 0.676 nan 8.370 nan 0.000 0.524 48 R N 2.760 122.786 120.500 -0.790 0.000 2.280 48 R HA 0.012 4.352 4.340 -0.000 0.000 0.207 48 R C 0.360 176.240 176.300 -0.701 0.000 1.043 48 R CA 0.752 55.957 56.100 -1.491 0.000 1.006 48 R CB 0.085 29.809 30.300 -0.960 0.000 0.885 48 R HN 0.280 nan 8.270 nan 0.000 0.467 49 E N 0.524 120.533 120.200 -0.319 0.000 2.385 49 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 49 E C -0.248 176.317 176.600 -0.058 0.000 1.013 49 E CA 0.286 56.619 56.400 -0.111 0.000 0.866 49 E CB -0.019 29.691 29.700 0.016 0.000 0.832 49 E HN 0.395 nan 8.360 nan 0.000 0.500 50 H N 2.382 121.323 119.070 -0.215 0.000 2.548 50 H HA 0.156 4.712 4.556 -0.000 0.000 0.331 50 H C -2.074 173.180 175.328 -0.123 0.000 1.093 50 H CA -1.866 54.074 56.048 -0.180 0.000 1.367 50 H CB 0.775 30.326 29.762 -0.353 0.000 1.455 50 H HN -0.135 nan 8.280 nan 0.000 0.519 51 P HA 0.051 nan 4.420 nan 0.000 0.274 51 P C -0.575 176.586 177.300 -0.232 0.000 1.237 51 P CA -0.380 62.549 63.100 -0.285 0.000 0.793 51 P CB 0.791 32.322 31.700 -0.282 0.000 0.977 52 D N 1.194 121.541 120.400 -0.089 0.000 2.365 52 D HA 0.040 4.680 4.640 -0.000 0.000 0.237 52 D C 0.142 176.423 176.300 -0.032 0.000 1.190 52 D CA 0.079 54.063 54.000 -0.025 0.000 0.867 52 D CB 0.317 41.136 40.800 0.033 0.000 1.050 52 D HN 0.204 nan 8.370 nan 0.000 0.491 53 Q N 2.257 122.042 119.800 -0.026 0.000 2.211 53 Q HA 0.355 4.695 4.340 -0.000 0.000 0.231 53 Q C 0.633 176.658 176.000 0.042 0.000 0.865 53 Q CA -0.247 55.552 55.803 -0.006 0.000 0.997 53 Q CB 0.828 29.558 28.738 -0.015 0.000 1.101 53 Q HN 0.686 nan 8.270 nan 0.000 0.468 54 G N 0.940 109.801 108.800 0.103 0.000 2.245 54 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.130 54 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.130 54 G C -0.189 174.773 174.900 0.103 0.000 1.040 54 G CA -0.733 44.469 45.100 0.170 0.000 0.713 54 G HN 0.236 nan 8.290 nan 0.000 0.488 55 L N 0.593 121.851 121.223 0.059 0.000 2.514 55 L HA 0.202 4.542 4.340 -0.000 0.000 0.280 55 L C 2.495 179.203 176.870 -0.270 0.000 1.223 55 L CA 0.213 54.998 54.840 -0.092 0.000 0.864 55 L CB 0.332 42.335 42.059 -0.093 0.000 1.118 55 L HN 0.419 nan 8.230 nan 0.000 0.494 56 I N -0.495 119.989 120.570 -0.143 0.000 2.567 56 I HA -0.108 4.062 4.170 -0.000 0.000 0.257 56 I C 0.871 176.842 176.117 -0.243 0.000 1.184 56 I CA 0.793 62.004 61.300 -0.148 0.000 1.451 56 I CB -0.114 37.884 38.000 -0.002 0.000 1.089 56 I HN 0.504 nan 8.210 nan 0.000 0.441 57 C N 2.059 121.203 119.300 -0.261 0.000 2.356 57 C HA 0.438 4.898 4.460 -0.000 0.000 0.324 57 C C 1.405 176.252 174.990 -0.239 0.000 1.167 57 C CA -0.622 58.252 59.018 -0.240 0.000 1.420 57 C CB 0.163 27.819 27.740 -0.140 0.000 2.036 57 C HN 0.384 nan 8.230 nan 0.000 0.435 58 H N 1.406 120.436 119.070 -0.067 0.000 2.524 58 H HA 0.029 4.585 4.556 -0.000 0.000 0.282 58 H C 0.893 176.149 175.328 -0.120 0.000 1.016 58 H CA 1.056 57.056 56.048 -0.081 0.000 1.270 58 H CB 0.233 29.959 29.762 -0.059 0.000 1.394 58 H HN 0.696 nan 8.280 nan 0.000 0.568 59 D N 0.265 120.644 120.400 -0.035 0.000 2.325 59 D HA 0.296 4.936 4.640 -0.000 0.000 0.225 59 D C 0.362 176.538 176.300 -0.206 0.000 1.096 59 D CA 0.137 54.073 54.000 -0.107 0.000 0.844 59 D CB 0.454 41.209 40.800 -0.075 0.000 0.925 59 D HN 0.259 nan 8.370 nan 0.000 0.513 60 A N -0.271 122.410 122.820 -0.233 0.000 2.556 60 A HA 0.577 4.897 4.320 -0.000 0.000 0.294 60 A C -0.766 176.637 177.584 -0.302 0.000 1.091 60 A CA -0.682 51.171 52.037 -0.307 0.000 0.704 60 A CB 1.004 19.891 19.000 -0.189 0.000 1.300 60 A HN -0.110 nan 8.150 nan 0.000 0.406 61 F N -0.041 119.843 119.950 -0.111 0.000 2.440 61 F HA 0.358 4.885 4.527 -0.000 0.000 0.323 61 F C 1.403 177.065 175.800 -0.230 0.000 1.192 61 F CA -0.478 57.433 58.000 -0.148 0.000 1.252 61 F CB 0.410 39.325 39.000 -0.141 0.000 1.214 61 F HN 0.599 nan 8.300 nan 0.000 0.578 62 C N 2.280 121.541 119.300 -0.065 0.000 2.633 62 C HA 0.402 4.862 4.460 -0.000 0.000 0.415 62 C C 1.295 176.013 174.990 -0.453 0.000 1.393 62 C CA 0.887 59.686 59.018 -0.365 0.000 1.700 62 C CB -1.311 26.086 27.740 -0.572 0.000 2.541 62 C HN 1.139 nan 8.230 nan 0.000 0.603 63 G N 4.084 112.558 108.800 -0.542 0.000 2.176 63 G HA2 0.002 3.962 3.960 -0.000 0.000 0.253 63 G HA3 0.002 3.962 3.960 -0.000 0.000 0.253 63 G C 0.234 174.972 174.900 -0.269 0.000 0.979 63 G CA 0.252 45.028 45.100 -0.540 0.000 0.641 63 G HN 1.676 nan 8.290 nan 0.000 0.530 64 A N -0.176 122.514 122.820 -0.216 0.000 2.351 64 A HA 0.738 5.058 4.320 -0.000 0.000 0.257 64 A C 0.359 177.911 177.584 -0.054 0.000 1.087 64 A CA -0.068 51.917 52.037 -0.087 0.000 0.798 64 A CB 0.795 19.748 19.000 -0.078 0.000 1.033 64 A HN 1.374 nan 8.150 nan 0.000 0.488 65 L N 2.678 123.876 121.223 -0.041 0.000 2.367 65 L HA 0.506 4.846 4.340 -0.000 0.000 0.275 65 L C 0.167 177.010 176.870 -0.044 0.000 1.129 65 L CA 0.461 55.319 54.840 0.030 0.000 0.839 65 L CB 0.813 42.831 42.059 -0.069 0.000 1.133 65 L HN 0.788 nan 8.230 nan 0.000 0.453 66 V N 3.537 123.446 119.914 -0.008 0.000 3.158 66 V HA 0.773 4.893 4.120 -0.000 0.000 0.311 66 V C -0.478 175.587 176.094 -0.048 0.000 1.181 66 V CA -0.891 61.374 62.300 -0.057 0.000 1.054 66 V CB 2.009 33.794 31.823 -0.062 0.000 1.085 66 V HN 0.972 nan 8.190 nan 0.000 0.446 67 M N 0.308 119.858 119.600 -0.083 0.000 2.631 67 M HA 0.740 5.220 4.480 -0.000 0.000 0.288 67 M C -1.332 174.926 176.300 -0.069 0.000 1.260 67 M CA -0.825 54.426 55.300 -0.082 0.000 0.842 67 M CB 2.639 35.163 32.600 -0.126 0.000 1.743 67 M HN 0.605 nan 8.290 nan 0.000 0.461 68 K N 1.372 121.737 120.400 -0.059 0.000 2.259 68 K HA 0.727 5.047 4.320 -0.000 0.000 0.252 68 K C -1.576 175.000 176.600 -0.040 0.000 0.936 68 K CA -0.574 55.687 56.287 -0.044 0.000 0.810 68 K CB 2.729 35.207 32.500 -0.037 0.000 1.143 68 K HN 0.673 nan 8.250 nan 0.000 0.427 69 I N 2.849 123.408 120.570 -0.019 0.000 2.390 69 I HA 0.211 4.381 4.170 -0.000 0.000 0.283 69 I C 0.813 176.941 176.117 0.018 0.000 1.016 69 I CA 0.026 61.329 61.300 0.006 0.000 1.151 69 I CB 1.184 39.190 38.000 0.010 0.000 1.293 69 I HN 0.967 nan 8.210 nan 0.000 0.458 70 G N 5.714 114.523 108.800 0.015 0.000 2.611 70 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.301 70 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.301 70 G C 0.542 175.443 174.900 0.001 0.000 1.233 70 G CA 0.520 45.627 45.100 0.012 0.000 0.993 70 G HN 0.699 nan 8.290 nan 0.000 0.553 71 N N 1.537 120.240 118.700 0.005 0.000 2.362 71 N HA 0.281 5.021 4.740 -0.000 0.000 0.211 71 N C 1.127 176.637 175.510 -0.000 0.000 1.170 71 N CA 0.401 53.451 53.050 -0.000 0.000 0.828 71 N CB 0.014 38.501 38.487 0.001 0.000 1.034 71 N HN 0.782 nan 8.380 nan 0.000 0.475 72 S N -0.507 115.194 115.700 0.001 0.000 2.580 72 S HA 0.218 4.688 4.470 -0.000 0.000 0.266 72 S C 1.021 175.617 174.600 -0.007 0.000 1.354 72 S CA -0.707 57.493 58.200 0.000 0.000 1.008 72 S CB 1.190 64.392 63.200 0.004 0.000 0.898 72 S HN 0.151 nan 8.310 nan 0.000 0.555 73 G N 0.878 109.674 108.800 -0.006 0.000 2.716 73 G HA2 0.411 4.371 3.960 -0.000 0.000 0.251 73 G HA3 0.411 4.371 3.960 -0.000 0.000 0.251 73 G C 0.332 175.218 174.900 -0.023 0.000 1.224 73 G CA -0.144 44.947 45.100 -0.013 0.000 0.891 73 G HN 1.204 nan 8.290 nan 0.000 0.561 74 T N -1.893 112.639 114.554 -0.037 0.000 2.926 74 T HA 0.488 4.838 4.350 -0.000 0.000 0.307 74 T C 0.105 174.775 174.700 -0.050 0.000 1.059 74 T CA -0.150 61.920 62.100 -0.050 0.000 1.122 74 T CB 0.750 69.577 68.868 -0.068 0.000 0.972 74 T HN 0.317 nan 8.240 nan 0.000 0.545 75 I N 3.262 123.794 120.570 -0.065 0.000 2.499 75 I HA 0.363 4.533 4.170 -0.000 0.000 0.288 75 I C -2.501 173.543 176.117 -0.122 0.000 1.048 75 I CA -3.083 58.173 61.300 -0.073 0.000 1.062 75 I CB 2.641 40.602 38.000 -0.065 0.000 1.238 75 I HN 0.442 nan 8.210 nan 0.000 0.426 76 P HA 0.093 nan 4.420 nan 0.000 0.271 76 P C 0.357 177.530 177.300 -0.211 0.000 1.220 76 P CA -0.049 62.961 63.100 -0.150 0.000 0.768 76 P CB 1.333 32.950 31.700 -0.138 0.000 0.848 77 V N 1.702 121.496 119.914 -0.200 0.000 2.690 77 V HA -0.014 4.106 4.120 -0.000 0.000 0.240 77 V C 1.135 177.114 176.094 -0.191 0.000 1.078 77 V CA 0.654 62.816 62.300 -0.230 0.000 1.102 77 V CB -0.975 30.733 31.823 -0.192 0.000 0.800 77 V HN 0.630 nan 8.190 nan 0.000 0.479 78 N N 0.518 119.114 118.700 -0.172 0.000 1.258 78 N HA -0.286 4.454 4.740 -0.000 0.000 0.141 78 N C 1.482 176.867 175.510 -0.208 0.000 0.811 78 N CA 2.728 55.675 53.050 -0.171 0.000 0.960 78 N CB -1.423 36.992 38.487 -0.119 0.000 1.205 78 N HN 0.558 nan 8.380 nan 0.000 0.527 79 T N -1.769 112.686 114.554 -0.164 0.000 3.055 79 T HA 0.410 4.760 4.350 -0.000 0.000 0.265 79 T C 1.043 175.671 174.700 -0.120 0.000 1.111 79 T CA 1.748 63.752 62.100 -0.159 0.000 1.118 79 T CB -0.137 68.665 68.868 -0.110 0.000 0.909 79 T HN 1.272 nan 8.240 nan 0.000 0.501 80 G N 0.209 108.941 108.800 -0.114 0.000 2.350 80 G HA2 0.374 4.333 3.960 -0.000 0.000 0.282 80 G HA3 0.374 4.333 3.960 -0.000 0.000 0.282 80 G C -2.255 172.582 174.900 -0.104 0.000 1.314 80 G CA -0.938 44.103 45.100 -0.098 0.000 0.915 80 G HN 0.439 nan 8.290 nan 0.000 0.499 81 L N -0.402 120.773 121.223 -0.079 0.000 2.431 81 L HA 0.686 5.026 4.340 -0.000 0.000 0.266 81 L C -1.277 175.670 176.870 0.128 0.000 0.978 81 L CA -0.675 54.123 54.840 -0.071 0.000 0.822 81 L CB 2.467 44.314 42.059 -0.353 0.000 1.310 81 L HN 0.558 nan 8.230 nan 0.000 0.409 82 F N 3.496 123.483 119.950 0.061 0.000 2.402 82 F HA 0.484 5.011 4.527 -0.000 0.000 0.355 82 F C 0.648 176.534 175.800 0.144 0.000 1.123 82 F CA -0.474 57.577 58.000 0.084 0.000 1.021 82 F CB 0.605 39.639 39.000 0.056 0.000 1.160 82 F HN 0.485 nan 8.300 nan 0.000 0.451 83 R N 3.505 123.794 120.500 -0.353 0.000 3.188 83 R HA -0.272 4.068 4.340 -0.000 0.000 0.247 83 R C -1.416 174.927 176.300 0.072 0.000 0.918 83 R CA 0.700 56.660 56.100 -0.234 0.000 0.629 83 R CB -1.479 28.550 30.300 -0.451 0.000 1.087 83 R HN 0.690 nan 8.270 nan 0.000 0.462 84 W N 0.953 122.226 121.300 -0.044 0.000 2.390 84 W HA 0.478 5.138 4.660 -0.000 0.000 0.312 84 W C -0.355 176.187 176.519 0.038 0.000 1.123 84 W CA -0.575 56.772 57.345 0.003 0.000 1.202 84 W CB 1.076 30.534 29.460 -0.004 0.000 1.251 84 W HN -0.035 nan 8.180 nan 0.000 0.511 85 V N 6.634 126.275 119.914 -0.454 0.000 2.435 85 V HA 0.635 4.755 4.120 -0.000 0.000 0.290 85 V C 0.629 176.000 176.094 -1.205 0.000 1.030 85 V CA -1.151 60.864 62.300 -0.476 0.000 0.881 85 V CB 0.650 32.338 31.823 -0.225 0.000 0.983 85 V HN 0.766 nan 8.190 nan 0.000 0.445 86 A N 7.142 129.325 122.820 -1.062 0.000 2.448 86 A HA 0.582 4.902 4.320 -0.000 0.000 0.239 86 A C -1.453 175.770 177.584 -0.602 0.000 1.080 86 A CA -0.657 50.648 52.037 -1.220 0.000 0.779 86 A CB -0.429 17.996 19.000 -0.958 0.000 1.026 86 A HN 0.762 nan 8.150 nan 0.000 0.499 90 V N 1.804 121.738 119.914 0.033 0.000 2.448 90 V HA 0.686 4.806 4.120 -0.000 0.000 0.295 90 V C -0.281 175.891 176.094 0.131 0.000 1.025 90 V CA -0.225 62.098 62.300 0.038 0.000 0.859 90 V CB 1.588 33.398 31.823 -0.023 0.000 0.988 90 V HN 0.370 nan 8.190 nan 0.000 0.431 91 Q N 3.763 123.643 119.800 0.133 0.000 2.702 91 Q HA 0.794 5.134 4.340 -0.000 0.000 0.289 91 Q C -0.387 175.689 176.000 0.126 0.000 0.923 91 Q CA -0.344 55.582 55.803 0.205 0.000 0.787 91 Q CB 2.245 31.066 28.738 0.139 0.000 1.476 91 Q HN 1.337 nan 8.270 nan 0.000 0.402 92 G N -0.041 108.836 108.800 0.128 0.000 2.343 92 G HA2 0.402 4.362 3.960 -0.000 0.000 0.562 92 G HA3 0.402 4.362 3.960 -0.000 0.000 0.562 92 G C -0.916 174.025 174.900 0.067 0.000 1.269 92 G CA -0.344 44.797 45.100 0.069 0.000 1.011 92 G HN 1.352 nan 8.290 nan 0.000 0.498 93 A N -0.466 122.366 122.820 0.021 0.000 2.511 93 A HA 0.543 4.863 4.320 -0.000 0.000 0.242 93 A C 0.735 178.304 177.584 -0.026 0.000 1.069 93 A CA 0.363 52.393 52.037 -0.012 0.000 0.763 93 A CB -0.232 18.746 19.000 -0.037 0.000 1.001 93 A HN 1.120 nan 8.150 nan 0.000 0.498 94 I N 2.411 122.945 120.570 -0.060 0.000 2.352 94 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 94 I C 0.197 176.211 176.117 -0.172 0.000 1.036 94 I CA 0.181 61.422 61.300 -0.099 0.000 1.336 94 I CB 1.085 39.022 38.000 -0.104 0.000 1.407 94 I HN 0.523 nan 8.210 nan 0.000 0.497 95 T N 7.475 121.951 114.554 -0.130 0.000 2.779 95 T HA 0.538 4.888 4.350 -0.000 0.000 0.280 95 T C -0.086 174.549 174.700 -0.107 0.000 0.987 95 T CA -0.508 61.512 62.100 -0.133 0.000 0.966 95 T CB 1.105 69.922 68.868 -0.085 0.000 0.933 95 T HN 0.280 nan 8.240 nan 0.000 0.442 96 L N 4.484 125.643 121.223 -0.107 0.000 2.334 96 L HA 0.674 5.014 4.340 -0.000 0.000 0.277 96 L C -0.348 176.549 176.870 0.046 0.000 1.075 96 L CA -0.717 54.107 54.840 -0.025 0.000 0.804 96 L CB 0.843 42.907 42.059 0.008 0.000 1.174 96 L HN 0.506 nan 8.230 nan 0.000 0.438 97 I N 1.230 121.855 120.570 0.093 0.000 2.752 97 I HA 0.229 4.399 4.170 -0.000 0.000 0.295 97 I C -1.107 175.171 176.117 0.268 0.000 1.219 97 I CA -0.823 60.573 61.300 0.160 0.000 1.030 97 I CB 2.130 40.192 38.000 0.103 0.000 1.259 97 I HN 0.337 nan 8.210 nan 0.000 0.423 98 Y N 3.948 124.384 120.300 0.227 0.000 2.442 98 Y HA 0.136 4.686 4.550 -0.000 0.000 0.330 98 Y C 0.509 176.551 175.900 0.236 0.000 1.129 98 Y CA 0.234 58.486 58.100 0.253 0.000 1.365 98 Y CB 0.518 39.121 38.460 0.240 0.000 1.233 98 Y HN 0.510 nan 8.280 nan 0.000 0.529 99 N N 4.980 123.579 118.700 -0.168 0.000 2.439 99 N HA 0.121 4.861 4.740 -0.000 0.000 0.243 99 N C -1.434 173.893 175.510 -0.305 0.000 1.088 99 N CA 0.102 53.053 53.050 -0.165 0.000 0.940 99 N CB 0.027 38.395 38.487 -0.198 0.000 1.180 99 N HN 0.676 nan 8.380 nan 0.000 0.505 100 D N 1.055 121.325 120.400 -0.217 0.000 2.636 100 D HA 0.362 5.002 4.640 -0.000 0.000 0.275 100 D C -0.838 175.374 176.300 -0.147 0.000 1.130 100 D CA -0.531 53.258 54.000 -0.352 0.000 1.031 100 D CB 1.823 42.173 40.800 -0.750 0.000 1.451 100 D HN 0.033 nan 8.370 nan 0.000 0.505 101 V N 2.371 122.224 119.914 -0.101 0.000 2.555 101 V HA 0.251 4.371 4.120 -0.000 0.000 0.286 101 V C -1.907 174.282 176.094 0.159 0.000 1.044 101 V CA -1.075 61.245 62.300 0.032 0.000 1.026 101 V CB 0.886 32.728 31.823 0.032 0.000 0.981 101 V HN 0.480 nan 8.190 nan 0.000 0.480 102 P HA 0.118 nan 4.420 nan 0.000 0.263 102 P C 0.994 178.407 177.300 0.189 0.000 1.175 102 P CA 1.604 64.838 63.100 0.222 0.000 0.761 102 P CB 0.413 32.183 31.700 0.117 0.000 0.794 103 G N 2.168 111.095 108.800 0.212 0.000 2.205 103 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.261 103 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.261 103 G C 0.701 175.703 174.900 0.169 0.000 0.980 103 G CA 0.641 45.834 45.100 0.155 0.000 0.632 103 G HN 0.722 nan 8.290 nan 0.000 0.533 104 T N -3.120 111.559 114.554 0.208 0.000 3.174 104 T HA 0.443 4.793 4.350 -0.000 0.000 0.269 104 T C 1.397 176.166 174.700 0.115 0.000 1.017 104 T CA 0.498 62.675 62.100 0.128 0.000 0.899 104 T CB -0.072 68.839 68.868 0.071 0.000 1.077 104 T HN 0.258 nan 8.240 nan 0.000 0.552 105 Y N 1.552 121.898 120.300 0.076 0.000 2.516 105 Y HA 0.310 4.860 4.550 -0.000 0.000 0.291 105 Y C 2.547 178.470 175.900 0.038 0.000 1.131 105 Y CA 0.418 58.562 58.100 0.074 0.000 1.281 105 Y CB -0.424 38.074 38.460 0.064 0.000 1.013 105 Y HN 0.444 nan 8.280 nan 0.000 0.554 106 G N 0.693 109.593 108.800 0.166 0.000 2.470 106 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.220 106 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.220 106 G C 1.292 176.224 174.900 0.054 0.000 1.121 106 G CA 1.150 46.306 45.100 0.093 0.000 0.766 106 G HN 0.475 nan 8.290 nan 0.000 0.553 107 N N 0.240 118.969 118.700 0.047 0.000 2.251 107 N HA 0.065 4.805 4.740 -0.000 0.000 0.217 107 N C -0.238 175.269 175.510 -0.004 0.000 1.124 107 N CA -0.498 52.563 53.050 0.018 0.000 0.843 107 N CB -0.278 38.221 38.487 0.020 0.000 1.024 107 N HN -0.000 nan 8.380 nan 0.000 0.501 108 N N 0.662 119.359 118.700 -0.006 0.000 2.483 108 N HA 0.290 5.030 4.740 -0.000 0.000 0.269 108 N C -0.178 175.274 175.510 -0.096 0.000 1.209 108 N CA -0.141 52.868 53.050 -0.067 0.000 0.969 108 N CB 1.290 39.699 38.487 -0.130 0.000 1.173 108 N HN 0.424 nan 8.380 nan 0.000 0.475 109 S N -1.579 114.039 115.700 -0.136 0.000 2.607 109 S HA 0.870 5.340 4.470 -0.000 0.000 0.273 109 S C 0.156 174.658 174.600 -0.164 0.000 1.148 109 S CA -0.167 57.961 58.200 -0.120 0.000 0.833 109 S CB 1.540 64.700 63.200 -0.068 0.000 1.130 109 S HN 0.959 nan 8.310 nan 0.000 0.470 110 G N 0.593 109.317 108.800 -0.127 0.000 2.693 110 G HA2 0.338 4.298 3.960 -0.000 0.000 0.226 110 G HA3 0.338 4.298 3.960 -0.000 0.000 0.226 110 G C -0.217 174.541 174.900 -0.236 0.000 1.354 110 G CA 0.220 45.245 45.100 -0.126 0.000 0.873 110 G HN 2.551 nan 8.290 nan 0.000 0.562 111 S N -1.696 113.844 115.700 -0.268 0.000 2.578 111 S HA 0.716 5.186 4.470 -0.000 0.000 0.272 111 S C -1.167 173.234 174.600 -0.331 0.000 1.145 111 S CA -0.704 57.305 58.200 -0.318 0.000 0.835 111 S CB 1.469 64.603 63.200 -0.111 0.000 1.104 111 S HN 1.519 nan 8.310 nan 0.000 0.458 112 F N 1.540 121.541 119.950 0.085 0.000 2.422 112 F HA 0.738 5.265 4.527 -0.000 0.000 0.333 112 F C 0.984 176.815 175.800 0.053 0.000 1.095 112 F CA -0.859 57.177 58.000 0.059 0.000 1.038 112 F CB 1.939 40.988 39.000 0.082 0.000 1.156 112 F HN 0.691 nan 8.300 nan 0.000 0.483 113 S N 2.112 117.944 115.700 0.220 0.000 2.475 113 S HA 0.749 5.219 4.470 -0.000 0.000 0.281 113 S C -0.965 173.698 174.600 0.104 0.000 1.198 113 S CA -0.418 57.846 58.200 0.106 0.000 1.063 113 S CB 0.318 63.546 63.200 0.046 0.000 0.972 113 S HN 0.410 nan 8.310 nan 0.000 0.486 114 V N 5.922 125.892 119.914 0.094 0.000 2.709 114 V HA 0.530 4.650 4.120 -0.000 0.000 0.308 114 V C -0.476 175.672 176.094 0.090 0.000 1.062 114 V CA -1.113 61.273 62.300 0.144 0.000 0.901 114 V CB 2.134 34.142 31.823 0.310 0.000 1.003 114 V HN 0.838 nan 8.190 nan 0.000 0.425 115 N N 3.658 122.414 118.700 0.094 0.000 2.362 115 N HA 0.697 5.437 4.740 -0.000 0.000 0.298 115 N C -1.265 174.348 175.510 0.171 0.000 1.048 115 N CA -0.371 52.733 53.050 0.090 0.000 0.858 115 N CB 2.665 41.173 38.487 0.036 0.000 1.218 115 N HN 0.571 nan 8.380 nan 0.000 0.488 116 I N 0.717 121.432 120.570 0.242 0.000 2.499 116 I HA 0.437 4.607 4.170 -0.000 0.000 0.288 116 I C 0.294 176.512 176.117 0.168 0.000 1.048 116 I CA -0.838 60.590 61.300 0.214 0.000 1.062 116 I CB 2.217 40.372 38.000 0.259 0.000 1.238 116 I HN 0.389 nan 8.210 nan 0.000 0.426 117 G N 4.840 113.707 108.800 0.112 0.000 2.524 117 G HA2 0.522 4.482 3.960 -0.000 0.000 0.310 117 G HA3 0.522 4.482 3.960 -0.000 0.000 0.310 117 G C -1.113 173.832 174.900 0.075 0.000 1.279 117 G CA -0.683 44.468 45.100 0.085 0.000 0.974 117 G HN 0.451 nan 8.290 nan 0.000 0.484 118 K N 1.659 122.096 120.400 0.061 0.000 2.234 118 K HA 0.238 4.558 4.320 -0.000 0.000 0.282 118 K C -0.601 176.008 176.600 0.015 0.000 1.039 118 K CA -0.501 55.811 56.287 0.042 0.000 0.928 118 K CB 1.194 33.707 32.500 0.022 0.000 1.039 118 K HN 0.465 nan 8.250 nan 0.000 0.470 119 D N 2.102 122.503 120.400 0.001 0.000 2.423 119 D HA 0.068 4.708 4.640 -0.000 0.000 0.255 119 D C 0.275 176.561 176.300 -0.024 0.000 1.174 119 D CA -0.343 53.641 54.000 -0.027 0.000 1.008 119 D CB 0.792 41.552 40.800 -0.066 0.000 1.101 119 D HN 0.324 nan 8.370 nan 0.000 0.516 120 Q N -0.059 119.725 119.800 -0.028 0.000 2.395 120 Q HA 0.323 4.663 4.340 -0.000 0.000 0.271 120 Q C -0.011 175.973 176.000 -0.027 0.000 1.026 120 Q CA 0.270 56.059 55.803 -0.023 0.000 0.900 120 Q CB 0.829 29.557 28.738 -0.018 0.000 1.266 120 Q HN 0.510 nan 8.270 nan 0.000 0.430 121 S N 0.000 115.684 115.700 -0.026 0.000 2.498 121 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 121 S CA 0.000 58.182 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