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 2wdj_1_T DATA FIRST_RESID 1 DATA SEQUENCE MNRGALIKLV ESRYVRTDLP EFRPGDTVRV SYKVKEGNRT RIQDFEGIVI DATA SEQUENCE RIRRNGFNTT FTVRKVSYGV GVERIFPLHS PLIQKIDIVQ RGRARRAKLY DATA SEQUENCE FIRNLSDREI RRKLRADRKR IDQDRAAERA AKEEAQKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.302 176.300 0.004 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 N N 1.619 120.321 118.700 0.003 0.000 2.247 2 N HA -0.101 4.639 4.740 0.000 0.000 0.189 2 N C -0.253 175.259 175.510 0.004 0.000 1.009 2 N CA 1.194 54.245 53.050 0.003 0.000 0.872 2 N CB -0.256 38.232 38.487 0.002 0.000 0.980 2 N HN 0.410 nan 8.380 nan 0.000 0.436 3 R N -0.380 120.123 120.500 0.005 0.000 2.718 3 R HA 0.247 4.587 4.340 0.000 0.000 0.266 3 R C 0.834 177.138 176.300 0.007 0.000 1.776 3 R CA -0.310 55.793 56.100 0.006 0.000 1.567 3 R CB -0.132 30.171 30.300 0.005 0.000 1.336 3 R HN -0.015 nan 8.270 nan 0.000 0.619 4 G N 0.826 109.631 108.800 0.008 0.000 2.549 4 G HA2 -0.309 3.651 3.960 0.000 0.000 0.222 4 G HA3 -0.309 3.651 3.960 0.000 0.000 0.222 4 G C 1.068 175.975 174.900 0.012 0.000 1.100 4 G CA 1.331 46.436 45.100 0.009 0.000 0.739 4 G HN 0.530 nan 8.290 nan 0.000 0.577 5 A N 0.233 123.060 122.820 0.012 0.000 1.864 5 A HA 0.327 4.647 4.320 0.000 0.000 0.213 5 A C 2.230 179.822 177.584 0.015 0.000 1.266 5 A CA 0.817 52.863 52.037 0.015 0.000 0.612 5 A CB -0.574 18.434 19.000 0.014 0.000 0.940 5 A HN 0.290 nan 8.150 nan 0.000 0.463 6 L N 0.146 121.375 121.223 0.011 0.000 2.197 6 L HA -0.212 4.128 4.340 0.000 0.000 0.215 6 L C 2.076 178.950 176.870 0.007 0.000 1.095 6 L CA 0.993 55.838 54.840 0.008 0.000 0.764 6 L CB -0.281 41.781 42.059 0.005 0.000 0.897 6 L HN 0.352 nan 8.230 nan 0.000 0.436 7 I N 0.082 120.657 120.570 0.009 0.000 2.090 7 I HA -0.317 3.853 4.170 0.000 0.000 0.236 7 I C 2.458 178.583 176.117 0.013 0.000 1.064 7 I CA 1.537 62.843 61.300 0.009 0.000 1.324 7 I CB -1.349 36.657 38.000 0.010 0.000 1.044 7 I HN 0.266 nan 8.210 nan 0.000 0.399 8 K N 0.676 121.088 120.400 0.019 0.000 2.059 8 K HA -0.195 4.126 4.320 0.000 0.000 0.212 8 K C 2.198 178.812 176.600 0.025 0.000 1.050 8 K CA 1.317 57.621 56.287 0.028 0.000 0.927 8 K CB -0.475 32.047 32.500 0.036 0.000 0.714 8 K HN 0.259 nan 8.250 nan 0.000 0.447 9 L N 0.943 122.178 121.223 0.020 0.000 2.197 9 L HA -0.250 4.090 4.340 0.000 0.000 0.215 9 L C 2.255 179.116 176.870 -0.015 0.000 1.095 9 L CA 0.919 55.764 54.840 0.008 0.000 0.764 9 L CB -0.340 41.725 42.059 0.010 0.000 0.897 9 L HN 0.078 nan 8.230 nan 0.000 0.436 10 V N -0.647 119.262 119.914 -0.008 0.000 2.283 10 V HA -0.237 3.883 4.120 0.000 0.000 0.243 10 V C 2.184 178.269 176.094 -0.015 0.000 1.039 10 V CA 1.618 63.908 62.300 -0.016 0.000 1.016 10 V CB -0.399 31.419 31.823 -0.007 0.000 0.650 10 V HN 0.370 nan 8.190 nan 0.000 0.449 11 E N 0.648 120.855 120.200 0.011 0.000 2.333 11 E HA -0.146 4.204 4.350 0.000 0.000 0.200 11 E C 1.521 178.160 176.600 0.064 0.000 1.010 11 E CA 0.868 57.298 56.400 0.050 0.000 0.841 11 E CB -0.454 29.282 29.700 0.060 0.000 0.757 11 E HN 0.435 nan 8.360 nan 0.000 0.508 12 S N 1.044 116.713 115.700 -0.051 0.000 3.864 12 S HA 0.078 4.548 4.470 0.000 0.000 0.202 12 S C 0.940 175.407 174.600 -0.221 0.000 1.402 12 S CA -0.109 57.936 58.200 -0.257 0.000 1.072 12 S CB -0.099 62.871 63.200 -0.384 0.000 1.383 12 S HN 0.029 nan 8.310 nan 0.000 0.458 13 R N 0.929 121.377 120.500 -0.086 0.000 2.363 13 R HA 0.175 4.515 4.340 0.000 0.000 0.236 13 R C -0.773 175.231 176.300 -0.494 0.000 0.966 13 R CA -0.046 55.874 56.100 -0.301 0.000 1.100 13 R CB -0.387 29.697 30.300 -0.361 0.000 1.125 13 R HN 0.406 nan 8.270 nan 0.000 0.514 14 Y N -1.358 118.798 120.300 -0.239 0.000 2.764 14 Y HA 0.309 4.859 4.550 0.000 0.000 0.350 14 Y C -0.076 175.808 175.900 -0.027 0.000 0.982 14 Y CA -1.054 56.990 58.100 -0.093 0.000 1.431 14 Y CB 0.595 39.060 38.460 0.009 0.000 1.326 14 Y HN -0.245 nan 8.280 nan 0.000 0.550 15 V N 1.842 121.770 119.914 0.023 0.000 2.417 15 V HA 0.568 4.688 4.120 0.000 0.000 0.291 15 V C 0.047 176.155 176.094 0.024 0.000 1.024 15 V CA -0.775 61.627 62.300 0.169 0.000 0.861 15 V CB 0.942 32.796 31.823 0.052 0.000 0.985 15 V HN 0.283 nan 8.190 nan 0.000 0.436 16 R N 3.504 123.912 120.500 -0.153 0.000 2.811 16 R HA 0.490 4.830 4.340 0.000 0.000 0.237 16 R C 0.765 176.973 176.300 -0.153 0.000 1.231 16 R CA 0.473 56.444 56.100 -0.216 0.000 1.070 16 R CB -0.096 29.983 30.300 -0.369 0.000 1.126 16 R HN 0.899 nan 8.270 nan 0.000 0.540 17 T N -1.713 112.760 114.554 -0.136 0.000 3.795 17 T HA -0.089 4.261 4.350 0.000 0.000 0.279 17 T C 0.464 175.122 174.700 -0.070 0.000 0.922 17 T CA 0.530 62.578 62.100 -0.086 0.000 0.705 17 T CB -0.645 68.189 68.868 -0.057 0.000 1.164 17 T HN 0.646 nan 8.240 nan 0.000 0.882 18 D N 1.987 122.347 120.400 -0.067 0.000 2.178 18 D HA 0.019 4.659 4.640 0.000 0.000 0.202 18 D C 0.698 176.979 176.300 -0.032 0.000 0.974 18 D CA 0.490 54.464 54.000 -0.043 0.000 0.841 18 D CB -0.536 40.241 40.800 -0.038 0.000 0.953 18 D HN 0.468 nan 8.370 nan 0.000 0.478 19 L N 1.527 122.725 121.223 -0.041 0.000 2.456 19 L HA 0.286 4.626 4.340 0.000 0.000 0.272 19 L C -2.059 174.815 176.870 0.006 0.000 1.189 19 L CA -1.574 53.264 54.840 -0.004 0.000 0.846 19 L CB -0.811 41.250 42.059 0.003 0.000 1.111 19 L HN -0.218 nan 8.230 nan 0.000 0.475 20 P HA 0.035 nan 4.420 nan 0.000 0.266 20 P C -0.601 176.737 177.300 0.063 0.000 1.195 20 P CA -0.243 62.907 63.100 0.083 0.000 0.768 20 P CB 0.438 32.222 31.700 0.139 0.000 0.838 21 E N 2.234 122.423 120.200 -0.017 0.000 2.259 21 E HA 0.418 4.769 4.350 0.000 0.000 0.281 21 E C -0.884 175.683 176.600 -0.055 0.000 1.027 21 E CA -0.483 55.818 56.400 -0.166 0.000 0.838 21 E CB 0.249 29.867 29.700 -0.136 0.000 1.066 21 E HN 0.355 nan 8.360 nan 0.000 0.401 22 F N 1.666 121.578 119.950 -0.063 0.000 2.715 22 F HA 0.661 5.188 4.527 0.000 0.000 0.318 22 F C -1.042 174.737 175.800 -0.036 0.000 1.141 22 F CA -1.243 56.733 58.000 -0.039 0.000 0.950 22 F CB 0.931 39.911 39.000 -0.033 0.000 1.374 22 F HN 0.414 nan 8.300 nan 0.000 0.477 23 R N -1.351 119.343 120.500 0.322 0.000 2.734 23 R HA 0.462 4.802 4.340 0.000 0.000 0.271 23 R C -2.964 173.471 176.300 0.225 0.000 1.021 23 R CA -1.879 54.345 56.100 0.207 0.000 0.893 23 R CB 0.740 31.084 30.300 0.074 0.000 1.244 23 R HN 0.300 nan 8.270 nan 0.000 0.464 24 P HA -0.286 nan 4.420 nan 0.000 0.226 24 P C 0.536 177.885 177.300 0.082 0.000 1.148 24 P CA 2.127 65.291 63.100 0.106 0.000 0.792 24 P CB -0.316 31.427 31.700 0.072 0.000 0.839 25 G N -0.863 107.995 108.800 0.097 0.000 2.620 25 G HA2 0.027 3.987 3.960 0.000 0.000 0.200 25 G HA3 0.027 3.987 3.960 0.000 0.000 0.200 25 G C -0.149 174.776 174.900 0.042 0.000 1.710 25 G CA 0.500 45.641 45.100 0.067 0.000 0.919 25 G HN 0.257 nan 8.290 nan 0.000 0.455 26 D N -1.482 118.936 120.400 0.030 0.000 2.474 26 D HA 0.226 4.866 4.640 0.000 0.000 0.234 26 D C 0.540 176.820 176.300 -0.035 0.000 1.323 26 D CA -0.142 53.858 54.000 -0.000 0.000 0.915 26 D CB 0.561 41.364 40.800 0.005 0.000 1.487 26 D HN 0.212 nan 8.370 nan 0.000 0.524 27 T N 0.947 115.435 114.554 -0.111 0.000 5.570 27 T HA 0.414 4.764 4.350 0.000 0.000 0.280 27 T C 0.030 174.690 174.700 -0.066 0.000 0.813 27 T CA 0.942 62.931 62.100 -0.186 0.000 1.702 27 T CB 0.034 68.607 68.868 -0.492 0.000 1.406 27 T HN 0.588 nan 8.240 nan 0.000 0.284 28 V N 1.177 121.075 119.914 -0.027 0.000 2.762 28 V HA 0.291 4.411 4.120 0.000 0.000 0.404 28 V C -0.910 175.220 176.094 0.058 0.000 0.686 28 V CA -0.515 61.818 62.300 0.054 0.000 1.931 28 V CB -0.087 31.749 31.823 0.022 0.000 2.445 28 V HN 1.087 nan 8.190 nan 0.000 0.479 29 R N 2.444 123.013 120.500 0.115 0.000 3.466 29 R HA 0.621 4.961 4.340 0.000 0.000 0.262 29 R C -0.195 176.121 176.300 0.025 0.000 0.997 29 R CA 0.390 56.532 56.100 0.070 0.000 0.978 29 R CB 1.164 31.482 30.300 0.031 0.000 1.256 29 R HN 2.092 nan 8.270 nan 0.000 0.536 30 V N 1.111 121.043 119.914 0.030 0.000 2.686 30 V HA -0.125 3.995 4.120 0.000 0.000 0.152 30 V C 0.172 176.248 176.094 -0.030 0.000 2.471 30 V CA 1.890 64.200 62.300 0.016 0.000 1.949 30 V CB -0.419 31.416 31.823 0.020 0.000 1.096 30 V HN 1.625 nan 8.190 nan 0.000 0.496 31 S N 0.329 116.063 115.700 0.057 0.000 4.247 31 S HA 0.709 5.179 4.470 0.000 0.000 0.246 31 S C 0.267 175.160 174.600 0.487 0.000 1.061 31 S CA 0.476 58.800 58.200 0.207 0.000 1.277 31 S CB 0.821 63.952 63.200 -0.115 0.000 1.801 31 S HN 2.087 nan 8.310 nan 0.000 0.614 32 Y N -1.637 118.656 120.300 -0.012 0.000 3.241 32 Y HA 0.523 5.073 4.550 0.000 0.000 0.158 32 Y C -0.879 175.029 175.900 0.014 0.000 0.971 32 Y CA -0.706 57.395 58.100 0.002 0.000 1.842 32 Y CB -0.481 37.982 38.460 0.005 0.000 1.377 32 Y HN 0.461 nan 8.280 nan 0.000 0.281 33 K N 1.642 121.880 120.400 -0.270 0.000 7.548 33 K HA -0.072 4.248 4.320 0.000 0.000 0.614 33 K C -1.127 175.464 176.600 -0.014 0.000 2.594 33 K CA 0.751 56.930 56.287 -0.179 0.000 1.990 33 K CB -0.655 31.752 32.500 -0.154 0.000 2.036 33 K HN 0.317 nan 8.250 nan 0.000 0.281 34 V N 3.682 123.592 119.914 -0.008 0.000 2.448 34 V HA 0.714 4.834 4.120 0.000 0.000 0.295 34 V C 0.426 176.519 176.094 -0.001 0.000 1.025 34 V CA -0.016 62.295 62.300 0.019 0.000 0.859 34 V CB 1.706 33.553 31.823 0.040 0.000 0.988 34 V HN 0.908 nan 8.190 nan 0.000 0.431 35 K N 2.366 122.767 120.400 0.002 0.000 4.085 35 K HA 0.342 4.662 4.320 0.000 0.000 0.515 35 K C 0.181 176.781 176.600 0.000 0.000 0.970 35 K CA -0.305 55.980 56.287 -0.003 0.000 0.835 35 K CB 0.484 32.976 32.500 -0.014 0.000 1.590 35 K HN 0.321 nan 8.250 nan 0.000 0.659 36 E N -0.608 119.591 120.200 -0.002 0.000 3.426 36 E HA -0.323 4.027 4.350 0.000 0.000 0.291 36 E C 0.869 177.471 176.600 0.003 0.000 0.898 36 E CA 1.910 58.310 56.400 -0.000 0.000 0.970 36 E CB -1.555 28.146 29.700 0.001 0.000 1.489 36 E HN 1.201 nan 8.360 nan 0.000 0.461 37 G N 0.047 108.849 108.800 0.004 0.000 2.304 37 G HA2 -0.375 3.585 3.960 0.000 0.000 0.252 37 G HA3 -0.375 3.585 3.960 0.000 0.000 0.252 37 G C -0.080 174.826 174.900 0.010 0.000 1.014 37 G CA 0.431 45.535 45.100 0.007 0.000 0.619 37 G HN 0.616 nan 8.290 nan 0.000 0.525 38 N N 0.484 119.190 118.700 0.011 0.000 2.564 38 N HA 0.434 5.174 4.740 0.000 0.000 0.248 38 N C 1.184 176.705 175.510 0.019 0.000 0.986 38 N CA -0.196 52.862 53.050 0.015 0.000 0.921 38 N CB 1.229 39.724 38.487 0.013 0.000 1.136 38 N HN 0.447 nan 8.380 nan 0.000 0.509 39 R N 0.628 121.143 120.500 0.025 0.000 2.273 39 R HA -0.220 4.120 4.340 0.000 0.000 0.229 39 R C 0.502 176.825 176.300 0.038 0.000 1.104 39 R CA 2.419 58.541 56.100 0.037 0.000 0.870 39 R CB -1.709 28.620 30.300 0.048 0.000 0.894 39 R HN 0.817 nan 8.270 nan 0.000 0.421 40 T N 0.534 115.112 114.554 0.040 0.000 2.581 40 T HA -0.115 4.235 4.350 0.000 0.000 0.227 40 T C 0.448 175.166 174.700 0.030 0.000 1.023 40 T CA 0.262 62.386 62.100 0.040 0.000 1.158 40 T CB 0.422 69.308 68.868 0.031 0.000 1.013 40 T HN 0.420 nan 8.240 nan 0.000 0.462 41 R N 2.727 123.247 120.500 0.034 0.000 2.335 41 R HA 0.029 4.369 4.340 0.000 0.000 0.198 41 R C -1.064 175.250 176.300 0.023 0.000 1.084 41 R CA -0.735 55.377 56.100 0.019 0.000 0.749 41 R CB -0.802 29.501 30.300 0.005 0.000 1.436 41 R HN 0.778 nan 8.270 nan 0.000 0.314 42 I N 0.907 121.498 120.570 0.035 0.000 2.691 42 I HA 0.179 4.349 4.170 0.000 0.000 0.288 42 I C 0.888 177.021 176.117 0.026 0.000 1.143 42 I CA 0.381 61.707 61.300 0.045 0.000 1.364 42 I CB -0.038 37.990 38.000 0.046 0.000 1.435 42 I HN 0.296 nan 8.210 nan 0.000 0.551 43 Q N 4.162 123.968 119.800 0.011 0.000 2.230 43 Q HA 0.369 4.709 4.340 0.000 0.000 0.248 43 Q C -1.058 174.967 176.000 0.041 0.000 0.915 43 Q CA -0.643 55.167 55.803 0.012 0.000 0.900 43 Q CB 1.279 30.009 28.738 -0.012 0.000 1.229 43 Q HN 0.678 nan 8.270 nan 0.000 0.439 44 D N 1.409 121.842 120.400 0.054 0.000 2.268 44 D HA 0.407 5.047 4.640 0.000 0.000 0.249 44 D C -1.600 174.794 176.300 0.158 0.000 1.008 44 D CA -0.056 53.993 54.000 0.082 0.000 0.939 44 D CB 0.918 41.744 40.800 0.043 0.000 1.170 44 D HN 0.401 nan 8.370 nan 0.000 0.468 45 F N 1.167 121.132 119.950 0.024 0.000 2.949 45 F HA 0.197 4.724 4.527 0.000 0.000 0.376 45 F C -0.697 175.137 175.800 0.056 0.000 1.205 45 F CA -0.702 57.334 58.000 0.060 0.000 1.155 45 F CB 0.991 40.086 39.000 0.157 0.000 1.495 45 F HN 0.173 nan 8.300 nan 0.000 0.551 46 E N 3.809 123.913 120.200 -0.160 0.000 2.289 46 E HA 0.652 5.002 4.350 0.000 0.000 0.278 46 E C -0.097 176.424 176.600 -0.133 0.000 1.032 46 E CA -0.132 56.220 56.400 -0.080 0.000 0.854 46 E CB 1.096 30.744 29.700 -0.086 0.000 1.046 46 E HN 0.842 nan 8.360 nan 0.000 0.409 47 G N 2.981 111.796 108.800 0.025 0.000 2.489 47 G HA2 0.303 4.263 3.960 0.000 0.000 0.291 47 G HA3 0.303 4.263 3.960 0.000 0.000 0.291 47 G C -1.430 173.506 174.900 0.060 0.000 1.487 47 G CA -1.007 44.119 45.100 0.043 0.000 0.795 47 G HN 0.462 nan 8.290 nan 0.000 0.513 48 I N 0.506 121.095 120.570 0.032 0.000 2.529 48 I HA 0.301 4.471 4.170 0.000 0.000 0.284 48 I C 0.892 177.029 176.117 0.033 0.000 1.082 48 I CA -0.343 60.965 61.300 0.014 0.000 1.406 48 I CB 1.722 39.711 38.000 -0.020 0.000 1.405 48 I HN 0.282 nan 8.210 nan 0.000 0.548 49 V N 8.012 127.951 119.914 0.041 0.000 2.372 49 V HA 0.150 4.271 4.120 0.000 0.000 0.261 49 V C 0.868 176.990 176.094 0.045 0.000 1.055 49 V CA 0.164 62.520 62.300 0.095 0.000 0.930 49 V CB 0.231 32.149 31.823 0.158 0.000 1.031 49 V HN 0.679 nan 8.190 nan 0.000 0.479 50 I N 5.773 126.334 120.570 -0.014 0.000 2.584 50 I HA 0.258 4.428 4.170 0.000 0.000 0.255 50 I C 1.255 177.260 176.117 -0.187 0.000 1.145 50 I CA 0.896 62.118 61.300 -0.129 0.000 1.462 50 I CB -0.169 37.729 38.000 -0.169 0.000 1.102 50 I HN 0.672 nan 8.210 nan 0.000 0.433 51 R N 0.676 121.130 120.500 -0.076 0.000 2.522 51 R HA 0.365 4.705 4.340 0.000 0.000 0.273 51 R C -1.955 174.415 176.300 0.116 0.000 1.133 51 R CA -0.439 55.623 56.100 -0.064 0.000 0.969 51 R CB 1.026 31.199 30.300 -0.211 0.000 1.235 51 R HN 0.012 nan 8.270 nan 0.000 0.433 52 I N 5.324 125.971 120.570 0.128 0.000 2.355 52 I HA 0.412 4.582 4.170 0.000 0.000 0.288 52 I C 0.269 176.441 176.117 0.092 0.000 0.999 52 I CA -0.789 60.612 61.300 0.169 0.000 1.163 52 I CB 1.487 39.545 38.000 0.097 0.000 1.316 52 I HN 0.326 nan 8.210 nan 0.000 0.454 53 R N 7.686 128.246 120.500 0.101 0.000 2.320 53 R HA 0.501 4.841 4.340 0.000 0.000 0.319 53 R C -0.933 175.395 176.300 0.046 0.000 0.969 53 R CA -0.640 55.500 56.100 0.065 0.000 0.857 53 R CB 0.998 31.339 30.300 0.068 0.000 1.160 53 R HN 0.654 nan 8.270 nan 0.000 0.491 54 R N 2.327 122.844 120.500 0.028 0.000 2.582 54 R HA 0.142 4.482 4.340 0.000 0.000 0.271 54 R C 0.100 176.407 176.300 0.011 0.000 1.078 54 R CA -0.041 56.068 56.100 0.014 0.000 1.127 54 R CB 0.444 30.747 30.300 0.005 0.000 1.038 54 R HN 0.767 nan 8.270 nan 0.000 0.500 55 N N -0.359 118.347 118.700 0.009 0.000 2.706 55 N HA 0.047 4.788 4.740 0.000 0.000 0.219 55 N C 0.288 175.816 175.510 0.029 0.000 1.336 55 N CA 0.720 53.776 53.050 0.010 0.000 1.663 55 N CB 0.261 38.741 38.487 -0.010 0.000 1.373 55 N HN 0.779 nan 8.380 nan 0.000 0.619 56 G N 1.306 110.132 108.800 0.042 0.000 4.230 56 G HA2 -0.397 3.563 3.960 0.000 0.000 0.340 56 G HA3 -0.397 3.563 3.960 0.000 0.000 0.340 56 G C 0.293 175.271 174.900 0.129 0.000 1.315 56 G CA 0.747 45.897 45.100 0.083 0.000 1.033 56 G HN 0.455 nan 8.290 nan 0.000 0.741 57 F N 3.195 123.101 119.950 -0.074 0.000 2.362 57 F HA 0.374 4.901 4.527 0.000 0.000 0.311 57 F C 1.590 177.258 175.800 -0.220 0.000 1.161 57 F CA 0.538 58.411 58.000 -0.211 0.000 1.085 57 F CB 0.561 39.484 39.000 -0.128 0.000 1.311 57 F HN 0.909 nan 8.300 nan 0.000 0.524 58 N N -0.193 117.794 118.700 -1.187 0.000 2.639 58 N HA -0.283 4.457 4.740 0.000 0.000 0.247 58 N C -0.517 174.807 175.510 -0.310 0.000 1.113 58 N CA 1.135 53.701 53.050 -0.806 0.000 0.740 58 N CB -2.701 35.325 38.487 -0.769 0.000 1.032 58 N HN 0.713 nan 8.380 nan 0.000 0.547 59 T N -2.943 111.505 114.554 -0.177 0.000 2.869 59 T HA 0.522 4.872 4.350 0.000 0.000 0.295 59 T C 0.553 175.282 174.700 0.048 0.000 0.987 59 T CA -0.031 62.048 62.100 -0.034 0.000 1.109 59 T CB 1.405 70.278 68.868 0.009 0.000 0.932 59 T HN 0.485 nan 8.240 nan 0.000 0.518 60 T N 0.992 115.606 114.554 0.100 0.000 2.919 60 T HA 0.818 5.168 4.350 0.000 0.000 0.282 60 T C -0.484 174.441 174.700 0.376 0.000 1.020 60 T CA -1.112 61.127 62.100 0.232 0.000 0.994 60 T CB 1.275 70.198 68.868 0.091 0.000 1.180 60 T HN 0.990 nan 8.240 nan 0.000 0.566 61 F N -1.324 118.679 119.950 0.088 0.000 2.641 61 F HA 0.705 5.232 4.527 0.000 0.000 0.308 61 F C -0.710 175.097 175.800 0.011 0.000 1.105 61 F CA -1.139 56.921 58.000 0.100 0.000 0.964 61 F CB 1.532 40.683 39.000 0.251 0.000 1.294 61 F HN 0.870 nan 8.300 nan 0.000 0.442 62 T N 0.283 114.774 114.554 -0.104 0.000 2.885 62 T HA 0.807 5.157 4.350 0.000 0.000 0.285 62 T C -1.120 173.464 174.700 -0.194 0.000 1.019 62 T CA -0.814 61.101 62.100 -0.308 0.000 1.010 62 T CB 1.777 70.532 68.868 -0.189 0.000 1.022 62 T HN 0.708 nan 8.240 nan 0.000 0.466 63 V N 1.945 121.700 119.914 -0.266 0.000 2.604 63 V HA 0.689 4.809 4.120 0.000 0.000 0.305 63 V C -0.038 176.107 176.094 0.086 0.000 1.043 63 V CA -1.100 61.194 62.300 -0.010 0.000 0.888 63 V CB 1.650 33.567 31.823 0.157 0.000 0.995 63 V HN 1.001 nan 8.190 nan 0.000 0.429 64 R N 3.224 123.777 120.500 0.088 0.000 2.338 64 R HA 0.705 5.045 4.340 0.000 0.000 0.317 64 R C -0.725 175.612 176.300 0.062 0.000 0.968 64 R CA -0.413 55.729 56.100 0.069 0.000 0.849 64 R CB 1.195 31.494 30.300 -0.002 0.000 1.128 64 R HN 0.737 nan 8.270 nan 0.000 0.448 65 K N 2.258 122.684 120.400 0.044 0.000 2.466 65 K HA 0.498 4.818 4.320 0.000 0.000 0.260 65 K C -1.654 174.916 176.600 -0.049 0.000 1.011 65 K CA -0.804 55.440 56.287 -0.072 0.000 0.871 65 K CB 2.021 34.332 32.500 -0.315 0.000 1.404 65 K HN 0.284 nan 8.250 nan 0.000 0.450 66 V N 2.185 122.065 119.914 -0.057 0.000 2.260 66 V HA 0.284 4.404 4.120 0.000 0.000 0.263 66 V C -0.369 175.729 176.094 0.007 0.000 1.036 66 V CA -0.774 61.516 62.300 -0.017 0.000 0.874 66 V CB 0.652 32.470 31.823 -0.009 0.000 1.116 66 V HN 0.742 nan 8.190 nan 0.000 0.454 67 S N 4.302 120.001 115.700 -0.003 0.000 2.503 67 S HA 0.382 4.852 4.470 0.000 0.000 0.317 67 S C 0.453 175.182 174.600 0.215 0.000 1.162 67 S CA 0.251 58.476 58.200 0.043 0.000 1.124 67 S CB -0.785 62.359 63.200 -0.094 0.000 1.207 67 S HN 0.655 nan 8.310 nan 0.000 0.538 68 Y N 1.509 121.779 120.300 -0.051 0.000 2.877 68 Y HA -0.440 4.110 4.550 0.000 0.000 0.467 68 Y C 1.951 177.834 175.900 -0.029 0.000 1.186 68 Y CA 0.722 58.800 58.100 -0.036 0.000 2.562 68 Y CB -1.644 36.798 38.460 -0.030 0.000 1.217 68 Y HN 0.589 nan 8.280 nan 0.000 0.628 69 G N 0.220 109.133 108.800 0.188 0.000 2.396 69 G HA2 0.200 4.160 3.960 0.000 0.000 0.214 69 G HA3 0.200 4.160 3.960 0.000 0.000 0.214 69 G C 0.335 175.268 174.900 0.055 0.000 1.166 69 G CA 1.104 46.253 45.100 0.082 0.000 0.793 69 G HN 0.303 nan 8.290 nan 0.000 0.533 70 V N -0.010 119.937 119.914 0.056 0.000 3.295 70 V HA 0.705 4.825 4.120 0.000 0.000 0.308 70 V C 0.859 176.967 176.094 0.023 0.000 1.068 70 V CA -0.357 61.961 62.300 0.029 0.000 1.062 70 V CB 1.169 33.002 31.823 0.017 0.000 1.162 70 V HN 0.262 nan 8.190 nan 0.000 0.456 71 G N -0.449 108.360 108.800 0.015 0.000 2.420 71 G HA2 0.648 4.608 3.960 0.000 0.000 0.331 71 G HA3 0.648 4.608 3.960 0.000 0.000 0.331 71 G C -1.346 173.566 174.900 0.020 0.000 1.168 71 G CA -0.471 44.636 45.100 0.011 0.000 0.936 71 G HN 0.589 nan 8.290 nan 0.000 0.479 72 V N 0.746 120.682 119.914 0.037 0.000 2.925 72 V HA 0.534 4.654 4.120 0.000 0.000 0.311 72 V C -0.637 175.537 176.094 0.134 0.000 1.104 72 V CA -0.914 61.434 62.300 0.079 0.000 0.954 72 V CB 2.246 34.138 31.823 0.115 0.000 1.022 72 V HN 0.823 nan 8.190 nan 0.000 0.427 73 E N 2.648 122.886 120.200 0.063 0.000 2.199 73 E HA 0.548 4.898 4.350 0.000 0.000 0.265 73 E C -1.082 175.397 176.600 -0.202 0.000 0.882 73 E CA -0.909 55.478 56.400 -0.023 0.000 0.759 73 E CB 2.298 31.970 29.700 -0.048 0.000 1.148 73 E HN 0.322 nan 8.360 nan 0.000 0.412 74 R N 2.856 123.060 120.500 -0.493 0.000 2.514 74 R HA 0.533 4.873 4.340 0.000 0.000 0.301 74 R C -0.711 174.912 176.300 -1.128 0.000 0.962 74 R CA -0.690 54.829 56.100 -0.968 0.000 0.882 74 R CB 1.041 30.256 30.300 -1.809 0.000 1.143 74 R HN 0.586 nan 8.270 nan 0.000 0.452 75 I N 4.485 124.488 120.570 -0.945 0.000 2.355 75 I HA 0.363 4.533 4.170 0.000 0.000 0.288 75 I C -0.458 175.228 176.117 -0.718 0.000 0.999 75 I CA -0.504 60.348 61.300 -0.747 0.000 1.163 75 I CB 0.940 38.732 38.000 -0.348 0.000 1.316 75 I HN 0.301 nan 8.210 nan 0.000 0.454 76 F N 6.445 126.125 119.950 -0.450 0.000 2.458 76 F HA 0.388 4.915 4.527 0.000 0.000 0.336 76 F C -1.707 174.118 175.800 0.041 0.000 1.114 76 F CA -1.976 55.862 58.000 -0.269 0.000 0.987 76 F CB 1.592 40.318 39.000 -0.457 0.000 1.130 76 F HN 0.273 nan 8.300 nan 0.000 0.458 77 P HA -0.055 nan 4.420 nan 0.000 0.230 77 P C 0.967 178.464 177.300 0.329 0.000 1.158 77 P CA 1.068 64.282 63.100 0.190 0.000 0.769 77 P CB 0.392 32.127 31.700 0.057 0.000 0.807 78 L N -4.399 117.154 121.223 0.551 0.000 5.044 78 L HA -0.228 4.112 4.340 0.000 0.000 0.412 78 L C -1.000 176.210 176.870 0.568 0.000 0.971 78 L CA 0.604 55.773 54.840 0.548 0.000 1.411 78 L CB -1.220 41.104 42.059 0.441 0.000 1.884 78 L HN 0.233 nan 8.230 nan 0.000 0.631 79 H N -1.668 117.490 119.070 0.147 0.000 2.856 79 H HA 0.757 5.313 4.556 0.000 0.000 0.355 79 H C 0.194 175.567 175.328 0.075 0.000 1.079 79 H CA 0.188 56.324 56.048 0.146 0.000 1.240 79 H CB 1.945 31.884 29.762 0.296 0.000 1.701 79 H HN 0.197 nan 8.280 nan 0.000 0.527 80 S N 1.326 117.099 115.700 0.122 0.000 4.050 80 S HA -0.136 4.334 4.470 0.000 0.000 0.629 80 S C -2.412 172.115 174.600 -0.121 0.000 1.970 80 S CA -0.237 57.974 58.200 0.019 0.000 3.832 80 S CB -1.637 61.589 63.200 0.043 0.000 0.238 80 S HN 0.643 nan 8.310 nan 0.000 0.714 81 P HA 0.223 nan 4.420 nan 0.000 0.212 81 P C -0.690 176.375 177.300 -0.392 0.000 1.069 81 P CA 1.041 63.838 63.100 -0.505 0.000 1.331 81 P CB -0.522 30.438 31.700 -1.234 0.000 1.513 82 L N 2.426 123.569 121.223 -0.133 0.000 2.977 82 L HA 0.130 4.470 4.340 0.000 0.000 0.338 82 L C 1.586 178.444 176.870 -0.020 0.000 1.291 82 L CA 0.013 54.818 54.840 -0.058 0.000 0.747 82 L CB -0.611 41.411 42.059 -0.061 0.000 1.160 82 L HN 0.114 nan 8.230 nan 0.000 0.567 83 I N -0.831 119.737 120.570 -0.002 0.000 2.889 83 I HA -0.413 3.757 4.170 0.000 0.000 0.209 83 I C 1.155 177.273 176.117 0.002 0.000 0.878 83 I CA 2.297 63.599 61.300 0.004 0.000 1.175 83 I CB -0.434 37.578 38.000 0.019 0.000 0.900 83 I HN 0.585 nan 8.210 nan 0.000 0.357 84 Q N 0.806 120.611 119.800 0.008 0.000 2.699 84 Q HA 0.612 4.953 4.340 0.000 0.000 0.240 84 Q C -0.286 175.721 176.000 0.012 0.000 1.033 84 Q CA -1.075 54.733 55.803 0.009 0.000 0.938 84 Q CB 1.333 30.079 28.738 0.012 0.000 1.312 84 Q HN 0.347 nan 8.270 nan 0.000 0.507 85 K N 0.277 120.689 120.400 0.020 0.000 3.506 85 K HA 0.239 4.559 4.320 0.000 0.000 0.154 85 K C -0.822 175.796 176.600 0.031 0.000 0.966 85 K CA -0.067 56.238 56.287 0.030 0.000 0.896 85 K CB 0.732 33.266 32.500 0.057 0.000 0.679 85 K HN 0.817 nan 8.250 nan 0.000 0.422 86 I N 2.110 122.693 120.570 0.022 0.000 3.094 86 I HA -0.086 4.084 4.170 0.000 0.000 0.291 86 I C -0.313 175.809 176.117 0.009 0.000 1.250 86 I CA 0.805 62.117 61.300 0.020 0.000 1.401 86 I CB 0.508 38.517 38.000 0.016 0.000 1.343 86 I HN 0.287 nan 8.210 nan 0.000 0.599 87 D N 6.172 126.577 120.400 0.007 0.000 2.575 87 D HA 0.314 4.954 4.640 0.000 0.000 0.236 87 D C 0.267 176.566 176.300 -0.002 0.000 1.075 87 D CA -0.563 53.427 54.000 -0.016 0.000 0.860 87 D CB 1.885 42.675 40.800 -0.016 0.000 1.475 87 D HN 0.453 nan 8.370 nan 0.000 0.474 88 I N 0.086 120.652 120.570 -0.007 0.000 4.191 88 I HA 0.025 4.195 4.170 0.000 0.000 0.216 88 I C 0.509 176.630 176.117 0.006 0.000 0.999 88 I CA -0.212 61.088 61.300 0.001 0.000 1.478 88 I CB 0.005 38.004 38.000 -0.001 0.000 1.351 88 I HN 0.188 nan 8.210 nan 0.000 0.429 89 V N 1.601 121.519 119.914 0.006 0.000 2.394 89 V HA 0.223 4.343 4.120 0.000 0.000 0.282 89 V C -0.375 175.731 176.094 0.020 0.000 1.031 89 V CA -0.601 61.706 62.300 0.013 0.000 0.881 89 V CB 0.934 32.764 31.823 0.012 0.000 0.982 89 V HN 0.378 nan 8.190 nan 0.000 0.451 90 Q N 4.475 124.293 119.800 0.029 0.000 2.294 90 Q HA 0.603 4.943 4.340 0.000 0.000 0.257 90 Q C -0.077 175.945 176.000 0.036 0.000 0.955 90 Q CA -0.027 55.801 55.803 0.042 0.000 0.936 90 Q CB 1.255 30.023 28.738 0.050 0.000 1.188 90 Q HN 0.730 nan 8.270 nan 0.000 0.420 91 R N 0.378 120.902 120.500 0.040 0.000 3.626 91 R HA 0.399 4.739 4.340 0.000 0.000 0.125 91 R C 0.733 177.060 176.300 0.045 0.000 0.668 91 R CA -0.435 55.688 56.100 0.037 0.000 0.446 91 R CB -0.485 29.833 30.300 0.030 0.000 1.173 91 R HN 0.682 nan 8.270 nan 0.000 0.332 92 G N 1.023 109.850 108.800 0.045 0.000 2.587 92 G HA2 -0.481 3.479 3.960 0.000 0.000 0.246 92 G HA3 -0.481 3.479 3.960 0.000 0.000 0.246 92 G C 0.750 175.689 174.900 0.064 0.000 1.058 92 G CA 2.442 47.577 45.100 0.057 0.000 0.658 92 G HN 0.715 nan 8.290 nan 0.000 0.538 93 R N -1.072 119.461 120.500 0.055 0.000 4.070 93 R HA -0.196 4.145 4.340 0.000 0.000 0.439 93 R C 1.213 177.550 176.300 0.061 0.000 0.831 93 R CA 2.351 58.482 56.100 0.051 0.000 1.684 93 R CB -2.159 28.169 30.300 0.045 0.000 2.331 93 R HN 2.470 nan 8.270 nan 0.000 0.477 94 A N 1.371 124.240 122.820 0.081 0.000 1.670 94 A HA -0.236 4.084 4.320 0.000 0.000 0.227 94 A C 0.878 178.513 177.584 0.085 0.000 1.213 94 A CA 1.212 53.310 52.037 0.102 0.000 0.731 94 A CB -0.431 18.624 19.000 0.092 0.000 1.183 94 A HN 0.488 nan 8.150 nan 0.000 0.254 95 R N 0.665 121.213 120.500 0.079 0.000 2.357 95 R HA -0.075 4.265 4.340 0.000 0.000 0.202 95 R C 0.981 177.309 176.300 0.048 0.000 1.047 95 R CA 1.536 57.664 56.100 0.048 0.000 1.034 95 R CB -0.511 29.802 30.300 0.022 0.000 0.875 95 R HN 0.965 nan 8.270 nan 0.000 0.473 96 R N -3.554 116.993 120.500 0.077 0.000 2.710 96 R HA 0.585 4.925 4.340 0.000 0.000 0.270 96 R C 0.207 176.557 176.300 0.084 0.000 1.021 96 R CA -0.164 55.982 56.100 0.077 0.000 0.889 96 R CB 0.698 31.047 30.300 0.083 0.000 1.243 96 R HN -0.207 nan 8.270 nan 0.000 0.464 97 A N 1.680 124.541 122.820 0.068 0.000 1.829 97 A HA -0.037 4.284 4.320 0.000 0.000 0.216 97 A C 0.213 177.819 177.584 0.036 0.000 1.207 97 A CA 1.276 53.345 52.037 0.054 0.000 0.622 97 A CB -0.471 18.560 19.000 0.052 0.000 0.846 97 A HN 0.543 nan 8.150 nan 0.000 0.447 98 K N 0.048 120.472 120.400 0.039 0.000 2.227 98 K HA 0.491 4.811 4.320 0.000 0.000 0.280 98 K C -1.136 175.462 176.600 -0.003 0.000 1.041 98 K CA -0.091 56.150 56.287 -0.077 0.000 0.905 98 K CB 1.190 33.699 32.500 0.015 0.000 1.068 98 K HN 0.337 nan 8.250 nan 0.000 0.470 99 L N 1.387 122.531 121.223 -0.131 0.000 2.732 99 L HA 0.376 4.716 4.340 0.000 0.000 0.246 99 L C -0.477 176.284 176.870 -0.181 0.000 1.407 99 L CA -0.363 54.508 54.840 0.051 0.000 0.861 99 L CB -0.489 41.623 42.059 0.089 0.000 1.161 99 L HN 0.511 nan 8.230 nan 0.000 0.510 100 Y N -0.122 120.197 120.300 0.031 0.000 2.509 100 Y HA -0.087 4.463 4.550 0.000 0.000 0.293 100 Y C 2.127 178.004 175.900 -0.039 0.000 1.133 100 Y CA 0.954 59.039 58.100 -0.024 0.000 1.283 100 Y CB -0.715 37.763 38.460 0.029 0.000 1.001 100 Y HN 0.570 nan 8.280 nan 0.000 0.555 101 F N 0.721 120.775 119.950 0.174 0.000 2.236 101 F HA -0.238 4.290 4.527 0.000 0.000 0.302 101 F C 1.906 177.750 175.800 0.073 0.000 1.073 101 F CA 0.966 59.029 58.000 0.105 0.000 1.336 101 F CB -1.373 37.674 39.000 0.078 0.000 1.040 101 F HN 0.150 nan 8.300 nan 0.000 0.507 102 I N -0.111 120.085 120.570 -0.623 0.000 2.394 102 I HA -0.170 4.000 4.170 0.000 0.000 0.251 102 I C 2.414 178.470 176.117 -0.101 0.000 1.136 102 I CA 1.051 62.132 61.300 -0.365 0.000 1.425 102 I CB -0.727 37.003 38.000 -0.451 0.000 1.079 102 I HN 0.061 nan 8.210 nan 0.000 0.425 103 R N 1.704 122.167 120.500 -0.062 0.000 2.134 103 R HA -0.200 4.140 4.340 0.000 0.000 0.248 103 R C 2.114 178.426 176.300 0.020 0.000 1.143 103 R CA 2.221 58.319 56.100 -0.003 0.000 0.957 103 R CB -0.971 29.350 30.300 0.034 0.000 0.867 103 R HN 0.584 nan 8.270 nan 0.000 0.441 104 N N 0.447 119.176 118.700 0.048 0.000 2.109 104 N HA -0.053 4.687 4.740 0.000 0.000 0.188 104 N C 0.570 176.113 175.510 0.054 0.000 1.034 104 N CA 1.012 54.095 53.050 0.056 0.000 0.846 104 N CB 0.126 38.660 38.487 0.078 0.000 1.010 104 N HN 0.154 nan 8.380 nan 0.000 0.425 105 L N 1.541 122.808 121.223 0.074 0.000 2.417 105 L HA 0.293 4.633 4.340 0.000 0.000 0.259 105 L C -0.718 176.186 176.870 0.057 0.000 1.023 105 L CA -0.454 54.428 54.840 0.069 0.000 0.901 105 L CB 1.254 43.368 42.059 0.091 0.000 1.227 105 L HN -0.025 nan 8.230 nan 0.000 0.454 106 S N 1.150 116.865 115.700 0.025 0.000 2.552 106 S HA 0.861 5.332 4.470 0.000 0.000 0.314 106 S C -0.757 173.848 174.600 0.009 0.000 1.099 106 S CA -0.598 57.605 58.200 0.005 0.000 1.070 106 S CB 2.212 65.401 63.200 -0.019 0.000 0.998 106 S HN 0.680 nan 8.310 nan 0.000 0.474 107 D N 3.010 123.417 120.400 0.012 0.000 5.010 107 D HA -0.027 4.613 4.640 0.000 0.000 0.373 107 D C 0.816 177.124 176.300 0.013 0.000 1.786 107 D CA -0.741 53.265 54.000 0.010 0.000 1.023 107 D CB -0.232 40.575 40.800 0.012 0.000 1.505 107 D HN 0.504 nan 8.370 nan 0.000 0.663 108 R N 1.126 121.634 120.500 0.014 0.000 2.293 108 R HA -0.057 4.283 4.340 0.000 0.000 0.219 108 R C 1.509 177.824 176.300 0.025 0.000 1.091 108 R CA 1.848 57.957 56.100 0.015 0.000 1.004 108 R CB -0.050 30.258 30.300 0.013 0.000 0.865 108 R HN 0.367 nan 8.270 nan 0.000 0.469 109 E N 0.292 120.512 120.200 0.033 0.000 2.060 109 E HA -0.081 4.269 4.350 0.000 0.000 0.189 109 E C 1.946 178.584 176.600 0.063 0.000 0.974 109 E CA 1.124 57.554 56.400 0.050 0.000 0.808 109 E CB -0.013 29.724 29.700 0.061 0.000 0.768 109 E HN 0.343 nan 8.360 nan 0.000 0.453 110 I N 1.338 121.939 120.570 0.051 0.000 2.208 110 I HA -0.306 3.864 4.170 0.000 0.000 0.245 110 I C 2.349 178.491 176.117 0.042 0.000 1.097 110 I CA 1.218 62.545 61.300 0.045 0.000 1.363 110 I CB -0.362 37.639 38.000 0.002 0.000 1.051 110 I HN 0.103 nan 8.210 nan 0.000 0.413 111 R N 0.472 120.989 120.500 0.029 0.000 2.159 111 R HA -0.156 4.184 4.340 0.000 0.000 0.237 111 R C 2.291 178.612 176.300 0.034 0.000 1.131 111 R CA 1.071 57.187 56.100 0.025 0.000 0.982 111 R CB -0.336 29.974 30.300 0.017 0.000 0.868 111 R HN 0.463 nan 8.270 nan 0.000 0.453 112 R N 0.237 120.762 120.500 0.043 0.000 2.100 112 R HA -0.016 4.324 4.340 0.000 0.000 0.220 112 R C 1.786 178.122 176.300 0.060 0.000 1.091 112 R CA 0.776 56.903 56.100 0.045 0.000 0.986 112 R CB 0.038 30.363 30.300 0.042 0.000 0.888 112 R HN -0.108 nan 8.270 nan 0.000 0.444 113 K N 0.205 120.659 120.400 0.089 0.000 2.418 113 K HA 0.161 4.481 4.320 0.000 0.000 0.195 113 K C 0.157 176.830 176.600 0.122 0.000 1.035 113 K CA 0.568 56.932 56.287 0.128 0.000 1.003 113 K CB 0.579 33.222 32.500 0.238 0.000 0.793 113 K HN 0.033 nan 8.250 nan 0.000 0.494 114 L N 1.331 122.604 121.223 0.083 0.000 2.732 114 L HA 0.291 4.631 4.340 0.000 0.000 0.246 114 L C 0.641 177.538 176.870 0.046 0.000 1.407 114 L CA -0.519 54.360 54.840 0.065 0.000 0.861 114 L CB 0.559 42.647 42.059 0.049 0.000 1.161 114 L HN -0.008 nan 8.230 nan 0.000 0.510 115 R N 1.942 122.468 120.500 0.044 0.000 2.401 115 R HA 0.071 4.411 4.340 0.000 0.000 0.198 115 R C 0.590 176.907 176.300 0.029 0.000 0.980 115 R CA 1.214 57.333 56.100 0.033 0.000 0.839 115 R CB -0.132 30.186 30.300 0.030 0.000 0.717 115 R HN 0.467 nan 8.270 nan 0.000 0.464 116 A N 1.209 124.047 122.820 0.029 0.000 2.483 116 A HA 0.105 4.425 4.320 0.000 0.000 0.298 116 A C -1.476 176.124 177.584 0.027 0.000 1.052 116 A CA -0.743 51.310 52.037 0.027 0.000 0.978 116 A CB 0.752 19.765 19.000 0.022 0.000 1.506 116 A HN 0.314 nan 8.150 nan 0.000 0.388 117 D N 2.490 122.909 120.400 0.031 0.000 2.389 117 D HA 0.056 4.696 4.640 0.000 0.000 0.278 117 D C 1.508 177.823 176.300 0.026 0.000 1.398 117 D CA 0.337 54.355 54.000 0.030 0.000 1.090 117 D CB 0.257 41.078 40.800 0.035 0.000 1.108 117 D HN 0.528 nan 8.370 nan 0.000 0.532 118 R N 2.969 123.482 120.500 0.022 0.000 2.082 118 R HA -0.181 4.159 4.340 0.000 0.000 0.234 118 R C 2.031 178.342 176.300 0.018 0.000 1.136 118 R CA 1.139 57.250 56.100 0.018 0.000 0.935 118 R CB -0.280 30.029 30.300 0.016 0.000 0.842 118 R HN 0.410 nan 8.270 nan 0.000 0.430 119 K N 1.089 121.500 120.400 0.018 0.000 2.066 119 K HA -0.258 4.062 4.320 0.000 0.000 0.221 119 K C 2.081 178.691 176.600 0.018 0.000 1.056 119 K CA 1.980 58.277 56.287 0.016 0.000 0.950 119 K CB -0.129 32.381 32.500 0.016 0.000 0.726 119 K HN 0.166 nan 8.250 nan 0.000 0.456 120 R N -0.218 120.296 120.500 0.022 0.000 2.189 120 R HA -0.031 4.309 4.340 0.000 0.000 0.218 120 R C 2.301 178.616 176.300 0.025 0.000 1.074 120 R CA 0.661 56.776 56.100 0.025 0.000 0.991 120 R CB -0.063 30.256 30.300 0.033 0.000 0.883 120 R HN 0.299 nan 8.270 nan 0.000 0.457 121 I N 1.273 121.857 120.570 0.023 0.000 2.277 121 I HA -0.183 3.987 4.170 0.000 0.000 0.243 121 I C 1.383 177.510 176.117 0.017 0.000 1.094 121 I CA 1.470 62.783 61.300 0.021 0.000 1.393 121 I CB -0.737 37.275 38.000 0.020 0.000 1.078 121 I HN 0.097 nan 8.210 nan 0.000 0.417 122 D N 0.529 120.938 120.400 0.015 0.000 2.348 122 D HA -0.155 4.485 4.640 0.000 0.000 0.216 122 D C 1.775 178.082 176.300 0.012 0.000 0.970 122 D CA 0.447 54.454 54.000 0.012 0.000 0.889 122 D CB 0.016 40.823 40.800 0.011 0.000 0.912 122 D HN 0.615 nan 8.370 nan 0.000 0.524 123 Q N 0.103 119.911 119.800 0.013 0.000 2.280 123 Q HA 0.052 4.392 4.340 0.000 0.000 0.201 123 Q C 0.090 176.097 176.000 0.012 0.000 0.890 123 Q CA 0.328 56.138 55.803 0.011 0.000 0.947 123 Q CB 0.485 29.230 28.738 0.011 0.000 1.081 123 Q HN -0.086 nan 8.270 nan 0.000 0.502 124 D N 0.277 120.685 120.400 0.014 0.000 2.463 124 D HA 0.068 4.708 4.640 0.000 0.000 0.237 124 D C 1.537 177.844 176.300 0.012 0.000 1.013 124 D CA 0.143 54.152 54.000 0.015 0.000 0.910 124 D CB 0.367 41.178 40.800 0.019 0.000 1.080 124 D HN 0.047 nan 8.370 nan 0.000 0.498 125 R N 0.728 121.235 120.500 0.011 0.000 2.236 125 R HA 0.222 4.562 4.340 0.000 0.000 0.208 125 R C 1.538 177.843 176.300 0.008 0.000 1.036 125 R CA 0.523 56.629 56.100 0.009 0.000 1.001 125 R CB -0.257 30.048 30.300 0.009 0.000 0.896 125 R HN 0.116 nan 8.270 nan 0.000 0.464 126 A N 0.589 123.413 122.820 0.008 0.000 2.132 126 A HA 0.246 4.567 4.320 0.000 0.000 0.213 126 A C 1.483 179.070 177.584 0.006 0.000 1.154 126 A CA 0.673 52.714 52.037 0.006 0.000 0.753 126 A CB 0.195 19.199 19.000 0.006 0.000 0.826 126 A HN 0.169 nan 8.150 nan 0.000 0.469 127 A N 1.036 123.860 122.820 0.007 0.000 3.105 127 A HA 0.440 4.760 4.320 0.000 0.000 0.272 127 A C 0.369 177.957 177.584 0.006 0.000 1.466 127 A CA 0.138 52.178 52.037 0.006 0.000 1.101 127 A CB -0.668 18.337 19.000 0.008 0.000 1.065 127 A HN 0.404 nan 8.150 nan 0.000 0.643 128 E N -0.741 119.462 120.200 0.005 0.000 2.496 128 E HA 0.160 4.510 4.350 0.000 0.000 0.200 128 E C 0.551 177.153 176.600 0.003 0.000 1.016 128 E CA -0.566 55.837 56.400 0.005 0.000 0.962 128 E CB -0.257 29.446 29.700 0.005 0.000 1.071 128 E HN 0.220 nan 8.360 nan 0.000 0.457 129 R N 1.750 122.252 120.500 0.003 0.000 3.416 129 R HA 0.122 4.463 4.340 0.000 0.000 0.188 129 R C 0.397 176.698 176.300 0.001 0.000 1.727 129 R CA 0.393 56.494 56.100 0.002 0.000 1.165 129 R CB -1.133 29.167 30.300 0.001 0.000 1.277 129 R HN 0.287 nan 8.270 nan 0.000 0.679 130 A N 2.517 125.338 122.820 0.002 0.000 2.303 130 A HA 0.348 4.669 4.320 0.000 0.000 0.217 130 A C 0.928 178.512 177.584 0.001 0.000 1.205 130 A CA 0.265 52.303 52.037 0.001 0.000 0.875 130 A CB 0.006 19.007 19.000 0.002 0.000 0.910 130 A HN 0.669 nan 8.150 nan 0.000 0.501 131 A N 1.574 124.394 122.820 0.001 0.000 2.453 131 A HA -0.032 4.288 4.320 0.000 0.000 0.293 131 A C 0.310 177.894 177.584 0.000 0.000 1.022 131 A CA 0.487 52.525 52.037 0.001 0.000 1.078 131 A CB -0.903 18.097 19.000 0.000 0.000 0.846 131 A HN 0.486 nan 8.150 nan 0.000 0.473 132 K N 2.537 122.937 120.400 0.000 0.000 2.034 132 K HA 0.017 4.337 4.320 0.000 0.000 0.225 132 K C 0.465 177.065 176.600 -0.000 0.000 1.190 132 K CA 0.102 56.389 56.287 -0.000 0.000 1.152 132 K CB 0.210 32.710 32.500 -0.000 0.000 1.300 132 K HN 0.640 nan 8.250 nan 0.000 0.268 133 E N 2.185 122.385 120.200 -0.001 0.000 2.352 133 E HA -0.064 4.286 4.350 0.000 0.000 0.197 133 E C -0.433 176.166 176.600 -0.001 0.000 1.224 133 E CA 0.158 56.557 56.400 -0.001 0.000 1.118 133 E CB -0.341 29.358 29.700 -0.001 0.000 1.198 133 E HN 0.312 nan 8.360 nan 0.000 0.454 134 E N -0.960 119.240 120.200 -0.001 0.000 2.222 134 E HA 0.573 4.924 4.350 0.000 0.000 0.272 134 E C 0.585 177.184 176.600 -0.001 0.000 0.982 134 E CA 0.438 56.837 56.400 -0.001 0.000 0.842 134 E CB 0.949 30.648 29.700 -0.001 0.000 1.144 134 E HN 0.063 nan 8.360 nan 0.000 0.397 135 A N 2.140 124.959 122.820 -0.001 0.000 2.617 135 A HA -0.394 3.926 4.320 0.000 0.000 0.236 135 A C 1.518 179.101 177.584 -0.001 0.000 0.551 135 A CA 2.258 54.294 52.037 -0.001 0.000 1.144 135 A CB -1.901 17.098 19.000 -0.001 0.000 1.384 135 A HN 0.605 nan 8.150 nan 0.000 0.694 136 Q N 0.030 119.829 119.800 -0.001 0.000 1.506 136 Q HA 0.200 4.540 4.340 0.000 0.000 0.553 136 Q C 0.520 176.520 176.000 -0.001 0.000 0.912 136 Q CA 1.418 57.221 55.803 -0.001 0.000 0.898 136 Q CB -0.124 28.614 28.738 -0.001 0.000 1.064 136 Q HN 0.434 nan 8.270 nan 0.000 0.369 137 K N 0.912 121.311 120.400 -0.001 0.000 3.000 137 K HA 0.459 4.779 4.320 0.000 0.000 0.265 137 K C -0.945 175.654 176.600 -0.001 0.000 1.260 137 K CA 0.442 56.728 56.287 -0.001 0.000 1.209 137 K CB -0.701 31.798 32.500 -0.001 0.000 1.484 137 K HN 0.396 nan 8.250 nan 0.000 0.283 138 A N 0.000 122.819 122.820 -0.001 0.000 2.254 138 A HA 0.000 4.320 4.320 0.000 0.000 0.244 138 A CA 0.000 nan 52.037 nan 0.000 0.836 138 A CB 0.000 19.000 19.000 0.000 0.000 0.831 138 A HN 0.000 nan 8.150 nan 0.000 0.486