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 1oko_1_B 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 0.000 177.688 177.584 0.174 0.000 1.274 1 A CA 0.000 52.106 52.037 0.116 0.000 0.836 1 A CB 0.000 19.046 19.000 0.076 0.000 0.831 2 W N 1.358 122.667 121.300 0.016 0.000 2.689 2 W HA 0.753 5.408 4.660 -0.008 0.000 0.340 2 W C -0.326 176.203 176.519 0.017 0.000 1.060 2 W CA -0.308 57.047 57.345 0.017 0.000 1.218 2 W CB 1.501 30.973 29.460 0.019 0.000 1.410 2 W HN 0.864 nan 8.180 nan 0.000 0.528 3 K N 3.840 123.730 120.400 -0.850 0.000 2.523 3 K HA 0.745 5.062 4.320 -0.005 0.000 0.257 3 K C -0.714 175.056 176.600 -1.383 0.000 0.932 3 K CA -0.603 55.213 56.287 -0.784 0.000 0.812 3 K CB 1.765 34.054 32.500 -0.352 0.000 1.326 3 K HN 0.801 nan 8.250 nan 0.000 0.433 4 G N 1.915 110.152 108.800 -0.938 0.000 2.322 4 G HA2 0.307 4.264 3.960 -0.005 0.000 0.295 4 G HA3 0.307 4.264 3.960 -0.005 0.000 0.295 4 G C -1.941 172.919 174.900 -0.066 0.000 1.369 4 G CA -0.725 43.990 45.100 -0.641 0.000 0.821 4 G HN 0.449 nan 8.290 nan 0.000 0.536 5 E N -1.075 119.171 120.200 0.077 0.000 2.212 5 E HA 0.627 4.974 4.350 -0.005 0.000 0.268 5 E C -0.652 176.068 176.600 0.200 0.000 0.902 5 E CA -0.629 55.855 56.400 0.139 0.000 0.779 5 E CB 2.625 32.366 29.700 0.068 0.000 1.172 5 E HN 0.370 nan 8.360 nan 0.000 0.409 6 V N 3.522 123.555 119.914 0.199 0.000 2.357 6 V HA 0.256 4.373 4.120 -0.005 0.000 0.284 6 V C -0.683 175.447 176.094 0.059 0.000 1.018 6 V CA -0.834 61.572 62.300 0.177 0.000 0.841 6 V CB 0.763 32.739 31.823 0.255 0.000 0.991 6 V HN 0.505 nan 8.190 nan 0.000 0.437 7 L N 3.911 125.150 121.223 0.027 0.000 2.349 7 L HA 0.420 4.757 4.340 -0.005 0.000 0.275 7 L C 1.502 178.296 176.870 -0.127 0.000 1.115 7 L CA 0.716 55.519 54.840 -0.062 0.000 0.820 7 L CB 1.147 43.191 42.059 -0.025 0.000 1.135 7 L HN 0.720 nan 8.230 nan 0.000 0.445 8 A N 3.315 125.919 122.820 -0.359 0.000 1.972 8 A HA -0.169 4.147 4.320 -0.005 0.000 0.219 8 A C 1.484 178.950 177.584 -0.196 0.000 1.169 8 A CA 1.609 53.221 52.037 -0.708 0.000 0.635 8 A CB -0.674 17.645 19.000 -1.134 0.000 0.810 8 A HN 0.896 nan 8.150 nan 0.000 0.446 9 N N -0.162 118.502 118.700 -0.061 0.000 2.383 9 N HA -0.034 4.703 4.740 -0.005 0.000 0.192 9 N C -0.107 175.488 175.510 0.141 0.000 1.141 9 N CA 0.160 53.268 53.050 0.097 0.000 0.851 9 N CB -0.997 37.508 38.487 0.030 0.000 0.976 9 N HN 0.599 nan 8.380 nan 0.000 0.465 10 N N 0.776 119.541 118.700 0.108 0.000 2.558 10 N HA 0.024 4.761 4.740 -0.005 0.000 0.233 10 N C 0.465 175.899 175.510 -0.125 0.000 1.038 10 N CA -0.223 52.835 53.050 0.012 0.000 0.934 10 N CB 0.619 39.117 38.487 0.017 0.000 1.175 10 N HN 0.213 nan 8.380 nan 0.000 0.512 11 E N 3.072 123.046 120.200 -0.376 0.000 2.204 11 E HA -0.152 4.195 4.350 -0.005 0.000 0.194 11 E C 1.598 177.939 176.600 -0.431 0.000 0.989 11 E CA 1.026 56.891 56.400 -0.892 0.000 0.824 11 E CB 0.106 29.316 29.700 -0.817 0.000 0.756 11 E HN 0.753 nan 8.360 nan 0.000 0.477 12 A N 0.624 123.312 122.820 -0.219 0.000 2.014 12 A HA 0.223 4.540 4.320 -0.005 0.000 0.218 12 A C 1.287 178.819 177.584 -0.086 0.000 1.163 12 A CA 1.143 53.104 52.037 -0.126 0.000 0.652 12 A CB -0.743 18.210 19.000 -0.078 0.000 0.808 12 A HN 0.471 nan 8.150 nan 0.000 0.449 13 G N -1.461 107.302 108.800 -0.062 0.000 2.796 13 G HA2 0.016 3.973 3.960 -0.005 0.000 0.571 13 G HA3 0.016 3.973 3.960 -0.005 0.000 0.571 13 G C -0.478 174.419 174.900 -0.004 0.000 1.370 13 G CA 0.042 45.137 45.100 -0.008 0.000 0.856 13 G HN 1.022 nan 8.290 nan 0.000 0.538 14 Q N -0.585 119.217 119.800 0.002 0.000 2.348 14 Q HA 0.603 4.940 4.340 -0.005 0.000 0.265 14 Q C -0.074 175.864 176.000 -0.103 0.000 0.998 14 Q CA -0.675 55.132 55.803 0.007 0.000 0.831 14 Q CB 1.608 30.403 28.738 0.096 0.000 1.251 14 Q HN 1.020 nan 8.270 nan 0.000 0.456 15 V N 4.528 124.391 119.914 -0.086 0.000 2.508 15 V HA 0.325 4.442 4.120 -0.005 0.000 0.281 15 V C 0.788 176.717 176.094 -0.276 0.000 1.041 15 V CA 0.160 62.370 62.300 -0.149 0.000 1.016 15 V CB 0.501 32.280 31.823 -0.074 0.000 0.984 15 V HN 0.993 nan 8.190 nan 0.000 0.478 16 T N 1.205 115.451 114.554 -0.513 0.000 2.880 16 T HA 0.274 4.620 4.350 -0.005 0.000 0.279 16 T C 1.139 175.587 174.700 -0.419 0.000 0.990 16 T CA 0.057 61.574 62.100 -0.971 0.000 0.938 16 T CB 1.395 69.397 68.868 -1.443 0.000 1.206 16 T HN 0.716 nan 8.240 nan 0.000 0.573 17 S N -0.654 114.868 115.700 -0.297 0.000 2.575 17 S HA 0.206 4.673 4.470 -0.005 0.000 0.215 17 S C 0.729 175.323 174.600 -0.009 0.000 0.966 17 S CA -0.541 57.667 58.200 0.013 0.000 0.911 17 S CB -0.394 62.943 63.200 0.229 0.000 0.780 17 S HN 0.607 nan 8.310 nan 0.000 0.514 18 I N 3.569 124.089 120.570 -0.084 0.000 2.396 18 I HA 0.281 4.448 4.170 -0.005 0.000 0.289 18 I C -0.249 175.865 176.117 -0.004 0.000 1.056 18 I CA -0.706 60.586 61.300 -0.013 0.000 1.365 18 I CB 0.394 38.392 38.000 -0.003 0.000 1.407 18 I HN 0.212 nan 8.210 nan 0.000 0.509 19 I N 7.673 128.257 120.570 0.023 0.000 2.328 19 I HA 0.150 4.317 4.170 -0.005 0.000 0.287 19 I C -0.153 175.999 176.117 0.059 0.000 1.012 19 I CA -0.850 60.472 61.300 0.037 0.000 1.195 19 I CB 0.540 38.547 38.000 0.013 0.000 1.350 19 I HN 0.419 nan 8.210 nan 0.000 0.464 20 Y N 7.707 128.013 120.300 0.010 0.000 2.393 20 Y HA 0.252 4.802 4.550 0.000 0.000 0.338 20 Y C 0.172 176.085 175.900 0.022 0.000 1.029 20 Y CA 0.202 58.322 58.100 0.033 0.000 1.239 20 Y CB 0.408 38.909 38.460 0.068 0.000 1.170 20 Y HN 0.515 nan 8.280 nan 0.000 0.515 21 N N 7.407 125.784 118.700 -0.538 0.000 2.384 21 N HA 0.351 5.088 4.740 -0.005 0.000 0.301 21 N C -2.915 172.318 175.510 -0.461 0.000 1.133 21 N CA -1.956 50.899 53.050 -0.325 0.000 0.853 21 N CB 1.399 39.763 38.487 -0.206 0.000 1.241 21 N HN 0.380 nan 8.380 nan 0.000 0.502 22 P HA 0.024 nan 4.420 nan 0.000 0.263 22 P C 0.899 178.111 177.300 -0.146 0.000 1.175 22 P CA 0.992 64.045 63.100 -0.079 0.000 0.761 22 P CB 0.249 31.932 31.700 -0.027 0.000 0.794 23 G N 1.870 110.611 108.800 -0.099 0.000 2.225 23 G HA2 -0.208 3.749 3.960 -0.005 0.000 0.254 23 G HA3 -0.208 3.749 3.960 -0.005 0.000 0.254 23 G C 0.074 174.896 174.900 -0.130 0.000 0.988 23 G CA -0.176 44.869 45.100 -0.093 0.000 0.625 23 G HN 0.503 nan 8.290 nan 0.000 0.527 24 D N 0.196 120.409 120.400 -0.311 0.000 2.382 24 D HA 0.480 5.117 4.640 -0.005 0.000 0.240 24 D C 0.436 176.738 176.300 0.004 0.000 1.146 24 D CA 0.255 54.084 54.000 -0.285 0.000 0.897 24 D CB 1.680 42.094 40.800 -0.644 0.000 1.197 24 D HN 0.240 nan 8.370 nan 0.000 0.432 25 V N 3.006 122.950 119.914 0.050 0.000 2.487 25 V HA 0.461 4.577 4.120 -0.005 0.000 0.298 25 V C 0.261 176.447 176.094 0.153 0.000 1.028 25 V CA -0.771 61.599 62.300 0.117 0.000 0.860 25 V CB 1.243 33.082 31.823 0.025 0.000 0.991 25 V HN 0.385 nan 8.190 nan 0.000 0.427 26 I N 1.330 122.056 120.570 0.260 0.000 2.846 26 I HA 0.905 5.071 4.170 -0.005 0.000 0.307 26 I C -0.393 175.795 176.117 0.119 0.000 1.053 26 I CA -0.379 61.043 61.300 0.203 0.000 1.050 26 I CB 2.763 40.938 38.000 0.291 0.000 1.239 26 I HN 0.438 nan 8.210 nan 0.000 0.439 27 T N 4.944 119.526 114.554 0.047 0.000 2.886 27 T HA 0.678 5.025 4.350 -0.005 0.000 0.292 27 T C -0.598 174.118 174.700 0.027 0.000 1.012 27 T CA -0.352 61.753 62.100 0.007 0.000 0.982 27 T CB 1.570 70.394 68.868 -0.074 0.000 1.018 27 T HN 0.451 nan 8.240 nan 0.000 0.451 28 I N 2.397 122.976 120.570 0.015 0.000 2.582 28 I HA 0.615 4.782 4.170 -0.005 0.000 0.292 28 I C -0.928 175.201 176.117 0.021 0.000 1.066 28 I CA -1.136 60.170 61.300 0.009 0.000 1.053 28 I CB 2.278 40.244 38.000 -0.055 0.000 1.241 28 I HN 0.242 nan 8.210 nan 0.000 0.421 29 V N 4.563 124.497 119.914 0.033 0.000 2.531 29 V HA 0.787 4.904 4.120 -0.005 0.000 0.301 29 V C -0.145 175.951 176.094 0.003 0.000 1.034 29 V CA -0.473 61.837 62.300 0.017 0.000 0.865 29 V CB 1.656 33.499 31.823 0.034 0.000 0.995 29 V HN 0.839 nan 8.190 nan 0.000 0.424 30 A N 3.653 126.445 122.820 -0.047 0.000 2.374 30 A HA 1.049 5.366 4.320 -0.005 0.000 0.317 30 A C -0.293 177.214 177.584 -0.128 0.000 1.094 30 A CA -0.120 51.873 52.037 -0.073 0.000 0.765 30 A CB 1.894 20.806 19.000 -0.147 0.000 1.268 30 A HN 1.536 nan 8.150 nan 0.000 0.438 31 A N 0.213 122.981 122.820 -0.087 0.000 2.569 31 A HA 1.034 5.351 4.320 -0.005 0.000 0.290 31 A C 0.129 177.701 177.584 -0.020 0.000 1.136 31 A CA -0.032 51.933 52.037 -0.119 0.000 0.710 31 A CB 1.146 20.107 19.000 -0.065 0.000 1.303 31 A HN 2.872 nan 8.150 nan 0.000 0.413 32 G N -1.876 106.824 108.800 -0.167 0.000 2.353 32 G HA2 0.266 4.223 3.960 -0.005 0.000 0.615 32 G HA3 0.266 4.223 3.960 -0.005 0.000 0.615 32 G C -1.554 173.232 174.900 -0.190 0.000 1.280 32 G CA -0.390 44.683 45.100 -0.045 0.000 1.000 32 G HN 1.399 nan 8.290 nan 0.000 0.516 33 W N -0.141 121.340 121.300 0.302 0.000 2.900 33 W HA 0.764 5.421 4.660 -0.004 0.000 0.336 33 W C 0.181 176.714 176.519 0.023 0.000 1.064 33 W CA 0.001 57.473 57.345 0.211 0.000 1.237 33 W CB 2.498 32.008 29.460 0.083 0.000 1.391 33 W HN 1.380 nan 8.180 nan 0.000 0.468 34 A N 1.808 124.799 122.820 0.285 0.000 2.609 34 A HA 0.858 5.175 4.320 -0.005 0.000 0.291 34 A C -1.362 176.383 177.584 0.269 0.000 1.096 34 A CA -0.695 51.338 52.037 -0.006 0.000 0.684 34 A CB 2.050 20.697 19.000 -0.587 0.000 1.282 34 A HN 0.405 nan 8.150 nan 0.000 0.412 35 S N -1.069 114.700 115.700 0.115 0.000 2.569 35 S HA 0.587 5.054 4.470 -0.005 0.000 0.280 35 S C -0.329 174.358 174.600 0.144 0.000 1.111 35 S CA -0.202 58.146 58.200 0.247 0.000 0.887 35 S CB 0.982 64.239 63.200 0.095 0.000 1.095 35 S HN 1.430 nan 8.310 nan 0.000 0.476 36 Y N 1.818 122.262 120.300 0.240 0.000 2.461 36 Y HA 0.634 5.181 4.550 -0.005 0.000 0.277 36 Y C 1.244 177.156 175.900 0.020 0.000 1.182 36 Y CA 0.220 58.387 58.100 0.111 0.000 1.276 36 Y CB -0.034 38.417 38.460 -0.014 0.000 1.087 36 Y HN 0.807 nan 8.280 nan 0.000 0.519 37 G N -0.643 108.036 108.800 -0.201 0.000 4.205 37 G HA2 -0.049 3.908 3.960 -0.005 0.000 0.200 37 G HA3 -0.049 3.908 3.960 -0.005 0.000 0.200 37 G C -2.380 172.439 174.900 -0.135 0.000 1.190 37 G CA -0.462 44.569 45.100 -0.115 0.000 0.861 37 G HN 0.217 nan 8.290 nan 0.000 0.326 38 P HA 0.317 nan 4.420 nan 0.000 0.270 38 P C 0.925 178.175 177.300 -0.083 0.000 1.223 38 P CA 0.543 63.594 63.100 -0.082 0.000 0.785 38 P CB 0.624 32.338 31.700 0.024 0.000 0.923 39 T N -0.908 113.596 114.554 -0.084 0.000 2.684 39 T HA -0.170 4.177 4.350 -0.005 0.000 0.267 39 T C 0.908 175.499 174.700 -0.183 0.000 1.036 39 T CA 1.141 63.175 62.100 -0.110 0.000 1.148 39 T CB -0.377 68.435 68.868 -0.095 0.000 0.863 39 T HN 0.497 nan 8.240 nan 0.000 0.436 40 Q N 1.229 120.869 119.800 -0.267 0.000 2.428 40 Q HA 0.076 4.413 4.340 -0.005 0.000 0.276 40 Q C -0.566 175.054 176.000 -0.633 0.000 1.059 40 Q CA 0.634 56.138 55.803 -0.499 0.000 0.923 40 Q CB 0.417 28.749 28.738 -0.676 0.000 1.283 40 Q HN 0.315 nan 8.270 nan 0.000 0.447 41 K N 1.862 121.890 120.400 -0.620 0.000 2.340 41 K HA 0.488 4.804 4.320 -0.005 0.000 0.244 41 K C -1.111 175.337 176.600 -0.255 0.000 0.973 41 K CA -0.764 55.367 56.287 -0.260 0.000 0.828 41 K CB 1.564 34.093 32.500 0.047 0.000 1.226 41 K HN 0.542 nan 8.250 nan 0.000 0.437 42 W N -0.052 121.513 121.300 0.441 0.000 2.882 42 W HA 0.377 5.033 4.660 -0.006 0.000 0.345 42 W C 0.278 177.094 176.519 0.495 0.000 1.125 42 W CA -0.972 56.657 57.345 0.472 0.000 1.167 42 W CB 1.808 31.478 29.460 0.351 0.000 1.431 42 W HN 0.764 nan 8.180 nan 0.000 0.543 43 G N 1.123 110.174 108.800 0.417 0.000 2.535 43 G HA2 0.256 4.213 3.960 -0.005 0.000 0.282 43 G HA3 0.256 4.213 3.960 -0.005 0.000 0.282 43 G C -1.876 173.030 174.900 0.010 0.000 1.350 43 G CA -0.762 44.351 45.100 0.022 0.000 1.039 43 G HN 0.105 nan 8.290 nan 0.000 0.509 44 P HA -0.031 nan 4.420 nan 0.000 0.228 44 P C 1.328 178.439 177.300 -0.315 0.000 1.151 44 P CA 0.975 63.493 63.100 -0.969 0.000 0.770 44 P CB 0.186 31.323 31.700 -0.939 0.000 0.786 45 Q N -0.942 118.798 119.800 -0.099 0.000 2.472 45 Q HA 0.206 4.543 4.340 -0.005 0.000 0.208 45 Q C 1.168 177.274 176.000 0.176 0.000 0.958 45 Q CA 0.455 56.285 55.803 0.044 0.000 0.932 45 Q CB -0.214 28.587 28.738 0.105 0.000 1.007 45 Q HN 0.197 nan 8.270 nan 0.000 0.508 46 G N 1.809 110.723 108.800 0.189 0.000 2.632 46 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.224 46 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.224 46 G C -1.084 173.815 174.900 -0.002 0.000 1.341 46 G CA -0.260 44.930 45.100 0.150 0.000 0.880 46 G HN 0.294 nan 8.290 nan 0.000 0.566 47 D N 0.670 120.848 120.400 -0.371 0.000 2.443 47 D HA 0.384 5.021 4.640 -0.005 0.000 0.221 47 D C 1.881 177.812 176.300 -0.614 0.000 1.097 47 D CA -0.312 53.294 54.000 -0.657 0.000 0.865 47 D CB 0.476 40.602 40.800 -1.124 0.000 1.034 47 D HN 0.639 nan 8.370 nan 0.000 0.511 48 R N 2.459 122.519 120.500 -0.734 0.000 2.280 48 R HA -0.006 4.331 4.340 -0.005 0.000 0.207 48 R C 0.418 176.283 176.300 -0.724 0.000 1.043 48 R CA 0.872 56.112 56.100 -1.434 0.000 1.006 48 R CB 0.013 29.768 30.300 -0.908 0.000 0.885 48 R HN 0.326 nan 8.270 nan 0.000 0.467 49 E N 0.017 120.013 120.200 -0.339 0.000 2.472 49 E HA 0.009 4.355 4.350 -0.005 0.000 0.196 49 E C -0.513 176.042 176.600 -0.076 0.000 1.033 49 E CA -0.122 56.193 56.400 -0.141 0.000 0.886 49 E CB 0.219 29.909 29.700 -0.017 0.000 0.944 49 E HN 0.331 nan 8.360 nan 0.000 0.492 50 H N 1.890 120.815 119.070 -0.243 0.000 2.548 50 H HA 0.160 4.713 4.556 -0.005 0.000 0.331 50 H C -2.097 173.141 175.328 -0.151 0.000 1.093 50 H CA -2.239 53.688 56.048 -0.202 0.000 1.367 50 H CB 0.698 30.242 29.762 -0.364 0.000 1.455 50 H HN -0.106 nan 8.280 nan 0.000 0.519 51 P HA 0.057 nan 4.420 nan 0.000 0.274 51 P C -0.607 176.559 177.300 -0.223 0.000 1.237 51 P CA -0.430 62.508 63.100 -0.270 0.000 0.793 51 P CB 0.837 32.376 31.700 -0.269 0.000 0.977 52 D N 1.230 121.581 120.400 -0.082 0.000 2.352 52 D HA 0.028 4.665 4.640 -0.005 0.000 0.245 52 D C 0.141 176.422 176.300 -0.030 0.000 1.224 52 D CA 0.128 54.117 54.000 -0.018 0.000 0.879 52 D CB 0.356 41.185 40.800 0.048 0.000 1.057 52 D HN 0.212 nan 8.370 nan 0.000 0.491 53 Q N 2.379 122.161 119.800 -0.029 0.000 2.211 53 Q HA 0.354 4.691 4.340 -0.005 0.000 0.231 53 Q C 0.593 176.611 176.000 0.031 0.000 0.865 53 Q CA -0.319 55.474 55.803 -0.017 0.000 0.997 53 Q CB 0.855 29.575 28.738 -0.029 0.000 1.101 53 Q HN 0.682 nan 8.270 nan 0.000 0.468 54 G N 1.077 109.928 108.800 0.085 0.000 2.327 54 G HA2 -0.172 3.784 3.960 -0.005 0.000 0.159 54 G HA3 -0.172 3.784 3.960 -0.005 0.000 0.159 54 G C -0.206 174.753 174.900 0.098 0.000 1.056 54 G CA -0.660 44.528 45.100 0.145 0.000 0.751 54 G HN 0.238 nan 8.290 nan 0.000 0.488 55 L N 0.332 121.592 121.223 0.062 0.000 2.483 55 L HA 0.303 4.640 4.340 -0.005 0.000 0.275 55 L C 2.497 179.224 176.870 -0.239 0.000 1.220 55 L CA 0.028 54.816 54.840 -0.087 0.000 0.833 55 L CB 0.399 42.400 42.059 -0.097 0.000 1.102 55 L HN 0.395 nan 8.230 nan 0.000 0.490 56 I N -1.180 119.303 120.570 -0.145 0.000 2.614 56 I HA -0.064 4.103 4.170 -0.005 0.000 0.258 56 I C 0.821 176.782 176.117 -0.259 0.000 1.189 56 I CA 0.639 61.850 61.300 -0.148 0.000 1.462 56 I CB -0.083 37.905 38.000 -0.019 0.000 1.092 56 I HN 0.423 nan 8.210 nan 0.000 0.442 57 C N 2.329 121.454 119.300 -0.291 0.000 2.407 57 C HA 0.437 4.894 4.460 -0.005 0.000 0.328 57 C C 1.190 176.016 174.990 -0.272 0.000 1.137 57 C CA -0.602 58.255 59.018 -0.268 0.000 1.390 57 C CB 0.173 27.817 27.740 -0.160 0.000 1.989 57 C HN 0.384 nan 8.230 nan 0.000 0.432 58 H N 1.610 120.643 119.070 -0.062 0.000 2.556 58 H HA 0.082 4.635 4.556 -0.005 0.000 0.268 58 H C 0.531 175.799 175.328 -0.100 0.000 0.996 58 H CA 0.677 56.683 56.048 -0.070 0.000 1.157 58 H CB 0.250 29.982 29.762 -0.050 0.000 1.355 58 H HN 0.698 nan 8.280 nan 0.000 0.597 59 D N 0.139 120.513 120.400 -0.044 0.000 2.402 59 D HA 0.336 4.973 4.640 -0.005 0.000 0.216 59 D C 0.478 176.658 176.300 -0.199 0.000 1.128 59 D CA 0.111 54.051 54.000 -0.100 0.000 0.833 59 D CB 0.796 41.554 40.800 -0.071 0.000 0.971 59 D HN 0.253 nan 8.370 nan 0.000 0.503 60 A N -0.130 122.557 122.820 -0.223 0.000 2.566 60 A HA 0.591 4.908 4.320 -0.005 0.000 0.292 60 A C -0.895 176.516 177.584 -0.288 0.000 1.112 60 A CA -0.644 51.201 52.037 -0.320 0.000 0.707 60 A CB 1.066 19.938 19.000 -0.213 0.000 1.302 60 A HN -0.122 nan 8.150 nan 0.000 0.409 61 F N 0.053 119.938 119.950 -0.109 0.000 2.444 61 F HA 0.334 4.858 4.527 -0.005 0.000 0.331 61 F C 1.424 177.092 175.800 -0.221 0.000 1.167 61 F CA -0.719 57.196 58.000 -0.142 0.000 1.262 61 F CB 0.375 39.297 39.000 -0.131 0.000 1.196 61 F HN 0.604 nan 8.300 nan 0.000 0.583 62 C N 2.727 121.990 119.300 -0.062 0.000 2.538 62 C HA 0.358 4.815 4.460 -0.005 0.000 0.408 62 C C 1.384 176.132 174.990 -0.403 0.000 1.421 62 C CA 1.051 59.859 59.018 -0.350 0.000 1.642 62 C CB -1.393 26.007 27.740 -0.567 0.000 2.553 62 C HN 1.189 nan 8.230 nan 0.000 0.604 63 G N 3.981 112.481 108.800 -0.499 0.000 2.157 63 G HA2 0.029 3.986 3.960 -0.005 0.000 0.248 63 G HA3 0.029 3.986 3.960 -0.005 0.000 0.248 63 G C 0.173 174.976 174.900 -0.162 0.000 0.979 63 G CA 0.275 45.118 45.100 -0.429 0.000 0.650 63 G HN 1.716 nan 8.290 nan 0.000 0.529 64 A N -0.504 122.211 122.820 -0.174 0.000 2.286 64 A HA 0.805 5.122 4.320 -0.005 0.000 0.286 64 A C 0.251 177.831 177.584 -0.007 0.000 1.097 64 A CA -0.096 51.916 52.037 -0.042 0.000 0.821 64 A CB 0.964 19.923 19.000 -0.068 0.000 1.076 64 A HN 1.474 nan 8.150 nan 0.000 0.490 65 L N 2.340 123.559 121.223 -0.008 0.000 2.305 65 L HA 0.569 4.906 4.340 -0.005 0.000 0.281 65 L C 0.044 176.887 176.870 -0.044 0.000 1.085 65 L CA 0.206 55.080 54.840 0.057 0.000 0.813 65 L CB 0.982 43.012 42.059 -0.047 0.000 1.157 65 L HN 0.802 nan 8.230 nan 0.000 0.436 66 V N 3.299 123.203 119.914 -0.018 0.000 3.158 66 V HA 0.783 4.900 4.120 -0.005 0.000 0.311 66 V C -0.468 175.583 176.094 -0.071 0.000 1.181 66 V CA -0.795 61.460 62.300 -0.075 0.000 1.054 66 V CB 1.916 33.690 31.823 -0.081 0.000 1.085 66 V HN 1.036 nan 8.190 nan 0.000 0.446 67 M N 0.245 119.777 119.600 -0.112 0.000 2.622 67 M HA 0.752 5.229 4.480 -0.005 0.000 0.276 67 M C -1.596 174.640 176.300 -0.108 0.000 1.265 67 M CA -0.795 54.433 55.300 -0.120 0.000 0.850 67 M CB 2.663 35.157 32.600 -0.178 0.000 1.720 67 M HN 0.628 nan 8.290 nan 0.000 0.465 68 K N 1.569 121.913 120.400 -0.093 0.000 2.318 68 K HA 0.750 5.067 4.320 -0.005 0.000 0.249 68 K C -1.509 175.048 176.600 -0.072 0.000 0.942 68 K CA -0.573 55.671 56.287 -0.073 0.000 0.808 68 K CB 2.924 35.391 32.500 -0.054 0.000 1.189 68 K HN 0.657 nan 8.250 nan 0.000 0.428 69 I N 2.657 123.198 120.570 -0.049 0.000 2.382 69 I HA 0.222 4.389 4.170 -0.005 0.000 0.285 69 I C 0.943 177.062 176.117 0.003 0.000 1.007 69 I CA -0.078 61.209 61.300 -0.022 0.000 1.142 69 I CB 1.162 39.146 38.000 -0.026 0.000 1.289 69 I HN 0.972 nan 8.210 nan 0.000 0.453 70 G N 6.292 115.096 108.800 0.006 0.000 2.672 70 G HA2 -0.362 3.595 3.960 -0.005 0.000 0.324 70 G HA3 -0.362 3.595 3.960 -0.005 0.000 0.324 70 G C 0.714 175.613 174.900 -0.002 0.000 1.286 70 G CA 0.499 45.604 45.100 0.008 0.000 1.004 70 G HN 0.640 nan 8.290 nan 0.000 0.548 71 N N 1.827 120.530 118.700 0.004 0.000 2.383 71 N HA 0.173 4.910 4.740 -0.005 0.000 0.192 71 N C 1.376 176.884 175.510 -0.003 0.000 1.141 71 N CA 0.989 54.038 53.050 -0.001 0.000 0.851 71 N CB 0.112 38.600 38.487 0.002 0.000 0.976 71 N HN 0.883 nan 8.380 nan 0.000 0.465 72 S N -0.647 115.052 115.700 -0.002 0.000 2.596 72 S HA 0.357 4.824 4.470 -0.005 0.000 0.260 72 S C 1.046 175.638 174.600 -0.013 0.000 1.336 72 S CA -0.444 57.754 58.200 -0.004 0.000 0.993 72 S CB 0.911 64.110 63.200 -0.001 0.000 0.923 72 S HN 0.166 nan 8.310 nan 0.000 0.567 73 G N 0.425 109.219 108.800 -0.011 0.000 2.653 73 G HA2 0.436 4.393 3.960 -0.005 0.000 0.265 73 G HA3 0.436 4.393 3.960 -0.005 0.000 0.265 73 G C 0.216 175.096 174.900 -0.034 0.000 1.237 73 G CA -0.179 44.909 45.100 -0.020 0.000 0.946 73 G HN 1.174 nan 8.290 nan 0.000 0.522 74 T N -1.873 112.651 114.554 -0.049 0.000 2.919 74 T HA 0.523 4.870 4.350 -0.005 0.000 0.302 74 T C 0.027 174.687 174.700 -0.066 0.000 1.031 74 T CA -0.187 61.874 62.100 -0.066 0.000 1.127 74 T CB 0.850 69.667 68.868 -0.085 0.000 0.952 74 T HN 0.292 nan 8.240 nan 0.000 0.540 75 I N 3.404 123.922 120.570 -0.088 0.000 2.498 75 I HA 0.374 4.540 4.170 -0.005 0.000 0.290 75 I C -2.528 173.500 176.117 -0.149 0.000 1.032 75 I CA -3.047 58.194 61.300 -0.098 0.000 1.073 75 I CB 2.597 40.529 38.000 -0.114 0.000 1.251 75 I HN 0.418 nan 8.210 nan 0.000 0.426 76 P HA 0.086 nan 4.420 nan 0.000 0.268 76 P C 0.241 177.410 177.300 -0.219 0.000 1.204 76 P CA -0.027 62.974 63.100 -0.164 0.000 0.768 76 P CB 1.143 32.754 31.700 -0.148 0.000 0.842 77 V N 1.886 121.677 119.914 -0.204 0.000 3.013 77 V HA -0.001 4.116 4.120 -0.005 0.000 0.238 77 V C 0.917 176.902 176.094 -0.183 0.000 1.161 77 V CA 0.751 62.914 62.300 -0.227 0.000 1.170 77 V CB -1.369 30.332 31.823 -0.204 0.000 0.917 77 V HN 0.692 nan 8.190 nan 0.000 0.478 78 N N 0.419 119.016 118.700 -0.171 0.000 1.192 78 N HA -0.329 4.407 4.740 -0.005 0.000 0.127 78 N C 1.237 176.624 175.510 -0.206 0.000 0.811 78 N CA 1.941 54.887 53.050 -0.173 0.000 0.897 78 N CB -1.191 37.220 38.487 -0.127 0.000 1.110 78 N HN 0.530 nan 8.380 nan 0.000 0.573 79 T N -2.003 112.452 114.554 -0.164 0.000 3.085 79 T HA 0.416 4.763 4.350 -0.005 0.000 0.263 79 T C 0.823 175.454 174.700 -0.114 0.000 1.127 79 T CA 1.133 63.136 62.100 -0.162 0.000 1.103 79 T CB -0.242 68.557 68.868 -0.115 0.000 0.921 79 T HN 1.142 nan 8.240 nan 0.000 0.510 80 G N 0.076 108.815 108.800 -0.102 0.000 2.368 80 G HA2 0.381 4.338 3.960 -0.005 0.000 0.302 80 G HA3 0.381 4.338 3.960 -0.005 0.000 0.302 80 G C -2.172 172.692 174.900 -0.061 0.000 1.329 80 G CA -1.110 43.946 45.100 -0.074 0.000 0.935 80 G HN 0.384 nan 8.290 nan 0.000 0.590 81 L N -0.274 120.922 121.223 -0.044 0.000 2.386 81 L HA 0.710 5.047 4.340 -0.005 0.000 0.271 81 L C -1.147 175.814 176.870 0.152 0.000 0.993 81 L CA -0.783 54.050 54.840 -0.012 0.000 0.819 81 L CB 2.396 44.300 42.059 -0.259 0.000 1.294 81 L HN 0.551 nan 8.230 nan 0.000 0.414 82 F N 3.532 123.526 119.950 0.075 0.000 2.403 82 F HA 0.465 4.992 4.527 -0.001 0.000 0.355 82 F C 0.485 176.365 175.800 0.134 0.000 1.119 82 F CA -0.519 57.532 58.000 0.084 0.000 1.007 82 F CB 0.480 39.514 39.000 0.057 0.000 1.194 82 F HN 0.471 nan 8.300 nan 0.000 0.443 83 R N 3.486 123.827 120.500 -0.265 0.000 3.205 83 R HA -0.273 4.064 4.340 -0.005 0.000 0.249 83 R C -1.306 175.058 176.300 0.107 0.000 0.937 83 R CA 0.719 56.726 56.100 -0.155 0.000 0.641 83 R CB -1.540 28.566 30.300 -0.323 0.000 1.114 83 R HN 0.720 nan 8.270 nan 0.000 0.451 84 W N 0.940 122.226 121.300 -0.023 0.000 2.438 84 W HA 0.496 5.151 4.660 -0.007 0.000 0.324 84 W C -0.413 176.129 176.519 0.038 0.000 1.119 84 W CA -0.577 56.774 57.345 0.010 0.000 1.221 84 W CB 1.114 30.572 29.460 -0.003 0.000 1.253 84 W HN -0.032 nan 8.180 nan 0.000 0.555 85 V N 6.336 125.924 119.914 -0.544 0.000 2.540 85 V HA 0.647 4.764 4.120 -0.005 0.000 0.302 85 V C 0.450 175.799 176.094 -1.242 0.000 1.035 85 V CA -1.078 60.903 62.300 -0.532 0.000 0.873 85 V CB 0.807 32.479 31.823 -0.251 0.000 0.992 85 V HN 0.778 nan 8.190 nan 0.000 0.428 86 A N 6.585 128.766 122.820 -1.066 0.000 2.346 86 A HA 0.718 5.035 4.320 -0.005 0.000 0.252 86 A C -2.220 175.120 177.584 -0.407 0.000 1.089 86 A CA -1.086 50.376 52.037 -0.958 0.000 0.797 86 A CB -0.372 18.220 19.000 -0.681 0.000 1.047 86 A HN 0.703 nan 8.150 nan 0.000 0.494 87 P HA 0.016 nan 4.420 nan 0.000 0.267 87 P C -0.070 177.197 177.300 -0.056 0.000 1.201 87 P CA -0.093 62.931 63.100 -0.126 0.000 0.775 87 P CB 0.136 31.791 31.700 -0.075 0.000 0.854 88 N N 2.384 121.061 118.700 -0.038 0.000 2.151 88 N HA -0.201 4.536 4.740 -0.005 0.000 0.265 88 N C 0.938 176.449 175.510 0.003 0.000 1.254 88 N CA 1.176 54.220 53.050 -0.011 0.000 0.823 88 N CB -0.275 38.202 38.487 -0.017 0.000 1.061 88 N HN 0.554 nan 8.380 nan 0.000 0.472 89 N N 0.370 119.081 118.700 0.019 0.000 2.800 89 N HA -0.219 4.518 4.740 -0.005 0.000 0.250 89 N C -1.436 174.095 175.510 0.034 0.000 1.078 89 N CA 0.350 53.414 53.050 0.023 0.000 0.804 89 N CB -0.621 37.872 38.487 0.010 0.000 1.135 89 N HN 0.168 nan 8.380 nan 0.000 0.565 90 V N 2.063 122.008 119.914 0.051 0.000 2.357 90 V HA 0.413 4.530 4.120 -0.005 0.000 0.284 90 V C 0.157 176.344 176.094 0.155 0.000 1.018 90 V CA -0.221 62.115 62.300 0.060 0.000 0.841 90 V CB 1.494 33.323 31.823 0.010 0.000 0.991 90 V HN 0.301 nan 8.190 nan 0.000 0.437 91 Q N 4.201 124.090 119.800 0.148 0.000 2.472 91 Q HA 0.855 5.192 4.340 -0.005 0.000 0.281 91 Q C -0.361 175.718 176.000 0.132 0.000 0.997 91 Q CA -0.419 55.510 55.803 0.211 0.000 0.828 91 Q CB 2.706 31.526 28.738 0.137 0.000 1.443 91 Q HN 1.072 nan 8.270 nan 0.000 0.390 92 G N 0.075 108.962 108.800 0.145 0.000 2.331 92 G HA2 0.391 4.348 3.960 -0.005 0.000 0.402 92 G HA3 0.391 4.348 3.960 -0.005 0.000 0.402 92 G C -1.152 173.790 174.900 0.071 0.000 1.275 92 G CA -0.458 44.689 45.100 0.078 0.000 1.003 92 G HN 1.183 nan 8.290 nan 0.000 0.500 93 A N -0.541 122.292 122.820 0.022 0.000 2.498 93 A HA 0.592 4.909 4.320 -0.005 0.000 0.239 93 A C 0.603 178.166 177.584 -0.035 0.000 1.068 93 A CA 0.213 52.243 52.037 -0.012 0.000 0.766 93 A CB -0.081 18.898 19.000 -0.034 0.000 1.003 93 A HN 1.030 nan 8.150 nan 0.000 0.497 94 I N 2.115 122.639 120.570 -0.077 0.000 2.325 94 I HA 0.212 4.379 4.170 -0.005 0.000 0.291 94 I C 0.118 176.121 176.117 -0.190 0.000 1.019 94 I CA 0.090 61.317 61.300 -0.121 0.000 1.302 94 I CB 1.359 39.279 38.000 -0.133 0.000 1.401 94 I HN 0.553 nan 8.210 nan 0.000 0.485 95 T N 7.407 121.871 114.554 -0.151 0.000 2.794 95 T HA 0.562 4.909 4.350 -0.005 0.000 0.280 95 T C -0.138 174.481 174.700 -0.135 0.000 0.987 95 T CA -0.491 61.518 62.100 -0.151 0.000 0.993 95 T CB 1.224 70.034 68.868 -0.096 0.000 0.939 95 T HN 0.277 nan 8.240 nan 0.000 0.449 96 L N 4.046 125.190 121.223 -0.131 0.000 2.322 96 L HA 0.699 5.036 4.340 -0.005 0.000 0.279 96 L C -0.625 176.259 176.870 0.022 0.000 1.036 96 L CA -0.846 53.960 54.840 -0.055 0.000 0.807 96 L CB 1.145 43.181 42.059 -0.039 0.000 1.226 96 L HN 0.533 nan 8.230 nan 0.000 0.433 97 I N 1.474 122.085 120.570 0.069 0.000 2.656 97 I HA 0.239 4.406 4.170 -0.005 0.000 0.292 97 I C -1.000 175.261 176.117 0.240 0.000 1.144 97 I CA -0.703 60.678 61.300 0.135 0.000 1.038 97 I CB 1.971 40.018 38.000 0.079 0.000 1.244 97 I HN 0.318 nan 8.210 nan 0.000 0.420 98 Y N 4.492 124.914 120.300 0.204 0.000 2.425 98 Y HA 0.177 4.724 4.550 -0.006 0.000 0.331 98 Y C 0.491 176.523 175.900 0.219 0.000 1.157 98 Y CA 0.143 58.382 58.100 0.233 0.000 1.372 98 Y CB 0.534 39.114 38.460 0.200 0.000 1.253 98 Y HN 0.552 nan 8.280 nan 0.000 0.536 99 N N 5.082 123.602 118.700 -0.301 0.000 2.415 99 N HA 0.133 4.869 4.740 -0.005 0.000 0.246 99 N C -1.437 173.848 175.510 -0.375 0.000 1.078 99 N CA 0.131 53.035 53.050 -0.244 0.000 0.942 99 N CB 0.015 38.353 38.487 -0.248 0.000 1.140 99 N HN 0.721 nan 8.380 nan 0.000 0.501 100 D N 1.095 121.358 120.400 -0.228 0.000 2.652 100 D HA 0.359 4.995 4.640 -0.005 0.000 0.285 100 D C -1.001 175.212 176.300 -0.145 0.000 1.173 100 D CA -0.499 53.285 54.000 -0.361 0.000 0.981 100 D CB 1.745 42.084 40.800 -0.768 0.000 1.440 100 D HN 0.035 nan 8.370 nan 0.000 0.485 101 V N 2.408 122.257 119.914 -0.108 0.000 2.530 101 V HA 0.297 4.414 4.120 -0.005 0.000 0.282 101 V C -1.915 174.271 176.094 0.153 0.000 1.048 101 V CA -1.193 61.123 62.300 0.027 0.000 0.997 101 V CB 1.108 32.945 31.823 0.022 0.000 0.987 101 V HN 0.465 nan 8.190 nan 0.000 0.477 102 P HA 0.153 nan 4.420 nan 0.000 0.264 102 P C 0.942 178.354 177.300 0.187 0.000 1.183 102 P CA 1.508 64.747 63.100 0.232 0.000 0.763 102 P CB 0.496 32.266 31.700 0.117 0.000 0.807 103 G N 2.076 111.004 108.800 0.214 0.000 2.199 103 G HA2 -0.260 3.697 3.960 -0.005 0.000 0.254 103 G HA3 -0.260 3.697 3.960 -0.005 0.000 0.254 103 G C 0.646 175.647 174.900 0.168 0.000 0.982 103 G CA 0.546 45.738 45.100 0.154 0.000 0.632 103 G HN 0.717 nan 8.290 nan 0.000 0.529 104 T N -2.971 111.709 114.554 0.211 0.000 3.182 104 T HA 0.439 4.786 4.350 -0.005 0.000 0.277 104 T C 1.385 176.146 174.700 0.101 0.000 1.013 104 T CA 0.478 62.652 62.100 0.124 0.000 0.900 104 T CB -0.095 68.811 68.868 0.063 0.000 1.098 104 T HN 0.234 nan 8.240 nan 0.000 0.543 105 Y N 1.677 122.024 120.300 0.079 0.000 2.509 105 Y HA 0.272 4.819 4.550 -0.005 0.000 0.293 105 Y C 2.547 178.476 175.900 0.047 0.000 1.133 105 Y CA 0.574 58.722 58.100 0.081 0.000 1.283 105 Y CB -0.555 37.948 38.460 0.072 0.000 1.001 105 Y HN 0.457 nan 8.280 nan 0.000 0.555 106 G N 0.601 109.501 108.800 0.167 0.000 2.471 106 G HA2 -0.266 3.691 3.960 -0.005 0.000 0.219 106 G HA3 -0.266 3.691 3.960 -0.005 0.000 0.219 106 G C 1.309 176.245 174.900 0.059 0.000 1.125 106 G CA 1.016 46.176 45.100 0.099 0.000 0.775 106 G HN 0.477 nan 8.290 nan 0.000 0.548 107 N N 0.343 119.075 118.700 0.053 0.000 2.268 107 N HA 0.064 4.801 4.740 -0.005 0.000 0.204 107 N C -0.190 175.322 175.510 0.004 0.000 1.124 107 N CA -0.436 52.629 53.050 0.025 0.000 0.838 107 N CB -0.242 38.262 38.487 0.029 0.000 0.994 107 N HN 0.013 nan 8.380 nan 0.000 0.489 108 N N 0.449 119.149 118.700 0.000 0.000 2.493 108 N HA 0.372 5.109 4.740 -0.005 0.000 0.275 108 N C -0.356 175.099 175.510 -0.092 0.000 1.186 108 N CA -0.255 52.764 53.050 -0.052 0.000 0.978 108 N CB 1.466 39.903 38.487 -0.083 0.000 1.184 108 N HN 0.387 nan 8.380 nan 0.000 0.487 109 S N -1.650 113.963 115.700 -0.145 0.000 2.579 109 S HA 0.871 5.338 4.470 -0.005 0.000 0.272 109 S C 0.087 174.575 174.600 -0.187 0.000 1.141 109 S CA -0.200 57.920 58.200 -0.133 0.000 0.843 109 S CB 1.551 64.702 63.200 -0.081 0.000 1.122 109 S HN 0.959 nan 8.310 nan 0.000 0.468 110 G N 0.634 109.346 108.800 -0.147 0.000 2.725 110 G HA2 0.355 4.312 3.960 -0.005 0.000 0.220 110 G HA3 0.355 4.312 3.960 -0.005 0.000 0.220 110 G C -0.269 174.484 174.900 -0.244 0.000 1.357 110 G CA 0.137 45.154 45.100 -0.139 0.000 0.866 110 G HN 2.490 nan 8.290 nan 0.000 0.548 111 S N -1.641 113.912 115.700 -0.245 0.000 2.587 111 S HA 0.782 5.249 4.470 -0.005 0.000 0.269 111 S C -1.320 173.136 174.600 -0.239 0.000 1.154 111 S CA -0.833 57.198 58.200 -0.281 0.000 0.824 111 S CB 1.822 64.970 63.200 -0.088 0.000 1.118 111 S HN 1.480 nan 8.310 nan 0.000 0.462 112 F N 1.277 121.272 119.950 0.075 0.000 2.469 112 F HA 0.657 5.181 4.527 -0.005 0.000 0.332 112 F C 0.693 176.532 175.800 0.065 0.000 1.103 112 F CA -0.906 57.132 58.000 0.064 0.000 0.979 112 F CB 2.027 41.080 39.000 0.089 0.000 1.137 112 F HN 0.606 nan 8.300 nan 0.000 0.463 113 S N 2.208 118.050 115.700 0.238 0.000 2.489 113 S HA 0.624 5.091 4.470 -0.005 0.000 0.277 113 S C -0.461 174.218 174.600 0.132 0.000 1.230 113 S CA -0.567 57.716 58.200 0.138 0.000 1.053 113 S CB 0.842 64.088 63.200 0.076 0.000 0.955 113 S HN 0.333 nan 8.310 nan 0.000 0.488 114 V N 4.819 124.824 119.914 0.152 0.000 2.638 114 V HA 0.437 4.554 4.120 -0.005 0.000 0.306 114 V C -0.364 175.838 176.094 0.181 0.000 1.052 114 V CA -0.991 61.425 62.300 0.192 0.000 0.885 114 V CB 1.920 33.926 31.823 0.305 0.000 0.999 114 V HN 0.760 nan 8.190 nan 0.000 0.424 115 N N 4.449 123.230 118.700 0.134 0.000 2.400 115 N HA 0.692 5.429 4.740 -0.005 0.000 0.288 115 N C -1.170 174.443 175.510 0.172 0.000 1.024 115 N CA -0.346 52.782 53.050 0.130 0.000 0.894 115 N CB 2.710 41.235 38.487 0.064 0.000 1.173 115 N HN 0.544 nan 8.380 nan 0.000 0.487 116 I N 0.519 121.230 120.570 0.235 0.000 2.498 116 I HA 0.523 4.690 4.170 -0.005 0.000 0.290 116 I C 0.382 176.589 176.117 0.149 0.000 1.032 116 I CA -0.847 60.559 61.300 0.175 0.000 1.073 116 I CB 2.321 40.428 38.000 0.179 0.000 1.251 116 I HN 0.398 nan 8.210 nan 0.000 0.426 117 G N 4.150 113.008 108.800 0.097 0.000 2.619 117 G HA2 0.522 4.479 3.960 -0.005 0.000 0.296 117 G HA3 0.522 4.479 3.960 -0.005 0.000 0.296 117 G C -1.397 173.542 174.900 0.065 0.000 1.334 117 G CA -0.729 44.417 45.100 0.077 0.000 0.934 117 G HN 0.431 nan 8.290 nan 0.000 0.476 118 K N 1.426 121.859 120.400 0.054 0.000 2.227 118 K HA 0.244 4.561 4.320 -0.005 0.000 0.280 118 K C -0.616 175.991 176.600 0.012 0.000 1.041 118 K CA -0.519 55.792 56.287 0.040 0.000 0.905 118 K CB 1.259 33.773 32.500 0.024 0.000 1.068 118 K HN 0.472 nan 8.250 nan 0.000 0.470 119 D N 2.223 122.622 120.400 -0.001 0.000 2.383 119 D HA 0.041 4.678 4.640 -0.005 0.000 0.248 119 D C 0.319 176.604 176.300 -0.024 0.000 1.170 119 D CA -0.225 53.757 54.000 -0.030 0.000 0.977 119 D CB 0.844 41.602 40.800 -0.069 0.000 1.120 119 D HN 0.327 nan 8.370 nan 0.000 0.481 120 Q N 0.051 119.834 119.800 -0.028 0.000 2.386 120 Q HA 0.208 4.545 4.340 -0.005 0.000 0.282 120 Q C 0.095 176.080 176.000 -0.026 0.000 1.050 120 Q CA 0.409 56.198 55.803 -0.023 0.000 0.918 120 Q CB 0.748 29.474 28.738 -0.019 0.000 1.266 120 Q HN 0.483 nan 8.270 nan 0.000 0.423 121 S N 0.000 115.684 115.700 -0.027 0.000 2.498 121 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 121 S CA 0.000 58.182 58.200 -0.029 0.000 1.107 121 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517