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 2g0j_1_C DATA FIRST_RESID -4 DATA SEQUENCE MGRGSMIQAT FIRRKGILES VELTGHAGSG EYGFDIVCAA VSTLSMNLVN DATA SEQUENCE ALEVLADCTV SLQMDEFDGG YMKIDLSYIT NKSDEKVQLL FEAFLLGITN DATA SEQUENCE LAENSPEFVT AKIMTQ 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 -4 M HA 0.000 nan 4.480 nan 0.000 0.227 -4 M C 0.000 176.285 176.300 -0.026 0.000 1.140 -4 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 -4 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 -3 G N 1.842 110.624 108.800 -0.030 0.000 2.470 -3 G HA2 -0.112 3.850 3.960 0.005 0.000 0.220 -3 G HA3 -0.112 3.850 3.960 0.005 0.000 0.220 -3 G C 0.708 175.544 174.900 -0.108 0.000 1.121 -3 G CA 0.193 45.251 45.100 -0.070 0.000 0.766 -3 G HN 0.557 nan 8.290 nan 0.000 0.553 -2 R N 0.846 121.311 120.500 -0.057 0.000 2.435 -2 R HA 0.389 4.732 4.340 0.005 0.000 0.325 -2 R C 0.681 176.948 176.300 -0.055 0.000 1.149 -2 R CA -0.038 56.034 56.100 -0.048 0.000 0.995 -2 R CB -0.445 29.843 30.300 -0.020 0.000 1.008 -2 R HN 0.358 nan 8.270 nan 0.000 0.470 -1 G N 0.962 109.711 108.800 -0.084 0.000 2.467 -1 G HA2 -0.169 3.793 3.960 0.005 0.000 0.226 -1 G HA3 -0.169 3.793 3.960 0.005 0.000 0.226 -1 G C -0.584 174.232 174.900 -0.140 0.000 1.162 -1 G CA -0.234 44.823 45.100 -0.071 0.000 0.838 -1 G HN 0.475 nan 8.290 nan 0.000 0.498 0 S N -0.679 114.872 115.700 -0.249 0.000 2.653 0 S HA 0.793 5.265 4.470 0.005 0.000 0.272 0 S C -0.513 173.876 174.600 -0.351 0.000 1.221 0 S CA -0.615 57.222 58.200 -0.605 0.000 1.149 0 S CB 1.707 64.136 63.200 -1.285 0.000 1.029 0 S HN 1.422 nan 8.310 nan 0.000 0.481 1 M N 3.813 123.411 119.600 -0.005 0.000 2.322 1 M HA 0.558 5.041 4.480 0.005 0.000 0.285 1 M C -2.305 174.178 176.300 0.305 0.000 1.119 1 M CA -0.469 54.977 55.300 0.244 0.000 0.953 1 M CB 1.446 34.132 32.600 0.142 0.000 1.701 1 M HN 0.636 nan 8.290 nan 0.000 0.479 2 I N 3.735 124.525 120.570 0.367 0.000 2.371 2 I HA 0.342 4.515 4.170 0.005 0.000 0.290 2 I C -0.441 175.785 176.117 0.183 0.000 1.028 2 I CA -0.579 60.884 61.300 0.272 0.000 1.345 2 I CB 1.326 39.463 38.000 0.229 0.000 1.407 2 I HN 0.689 nan 8.210 nan 0.000 0.501 3 Q N 6.191 126.083 119.800 0.153 0.000 2.333 3 Q HA 0.623 4.966 4.340 0.005 0.000 0.265 3 Q C -1.188 174.855 176.000 0.072 0.000 0.989 3 Q CA -0.527 55.341 55.803 0.109 0.000 0.842 3 Q CB 1.829 30.628 28.738 0.102 0.000 1.262 3 Q HN 0.722 nan 8.270 nan 0.000 0.451 4 A N 3.835 126.690 122.820 0.058 0.000 2.293 4 A HA 0.622 4.945 4.320 0.005 0.000 0.312 4 A C -0.777 176.798 177.584 -0.016 0.000 1.309 4 A CA -0.596 51.431 52.037 -0.017 0.000 0.839 4 A CB 0.696 19.726 19.000 0.049 0.000 1.155 4 A HN 0.700 nan 8.150 nan 0.000 0.501 5 T N 3.086 117.575 114.554 -0.107 0.000 2.756 5 T HA 0.525 4.878 4.350 0.005 0.000 0.290 5 T C -0.665 173.942 174.700 -0.154 0.000 0.985 5 T CA 0.185 62.263 62.100 -0.036 0.000 0.955 5 T CB -0.146 68.727 68.868 0.007 0.000 0.930 5 T HN 0.357 nan 8.240 nan 0.000 0.451 6 F N 2.338 122.303 119.950 0.025 0.000 2.422 6 F HA 0.575 5.104 4.527 0.004 0.000 0.333 6 F C 0.475 176.261 175.800 -0.023 0.000 1.095 6 F CA -1.161 56.840 58.000 0.002 0.000 1.038 6 F CB 1.155 40.126 39.000 -0.049 0.000 1.156 6 F HN 0.349 nan 8.300 nan 0.000 0.483 7 I N 3.673 124.329 120.570 0.144 0.000 2.390 7 I HA 0.331 4.504 4.170 0.005 0.000 0.283 7 I C -0.294 175.833 176.117 0.017 0.000 1.016 7 I CA -0.611 60.728 61.300 0.064 0.000 1.151 7 I CB 1.457 39.480 38.000 0.037 0.000 1.293 7 I HN 0.540 nan 8.210 nan 0.000 0.458 8 R N 5.975 126.472 120.500 -0.005 0.000 2.457 8 R HA 0.619 4.961 4.340 0.005 0.000 0.284 8 R C -0.626 175.657 176.300 -0.029 0.000 1.024 8 R CA -0.447 55.625 56.100 -0.046 0.000 1.025 8 R CB 1.100 31.364 30.300 -0.061 0.000 1.063 8 R HN 0.544 nan 8.270 nan 0.000 0.493 9 R N 2.449 122.930 120.500 -0.032 0.000 2.585 9 R HA 0.125 4.468 4.340 0.005 0.000 0.288 9 R C -1.065 175.222 176.300 -0.021 0.000 1.194 9 R CA -0.476 55.610 56.100 -0.023 0.000 1.006 9 R CB 0.873 31.160 30.300 -0.021 0.000 1.229 9 R HN 0.765 nan 8.270 nan 0.000 0.412 10 K N 1.987 122.377 120.400 -0.018 0.000 3.239 10 K HA -0.213 4.109 4.320 0.005 0.000 0.270 10 K C 0.450 177.039 176.600 -0.018 0.000 1.049 10 K CA 0.820 57.098 56.287 -0.014 0.000 0.769 10 K CB -1.321 31.173 32.500 -0.009 0.000 1.305 10 K HN 1.165 nan 8.250 nan 0.000 0.469 11 G N 0.407 109.191 108.800 -0.025 0.000 2.166 11 G HA2 -0.316 3.647 3.960 0.005 0.000 0.260 11 G HA3 -0.316 3.647 3.960 0.005 0.000 0.260 11 G C 0.162 175.039 174.900 -0.038 0.000 0.986 11 G CA 0.765 45.846 45.100 -0.031 0.000 0.683 11 G HN 0.838 nan 8.290 nan 0.000 0.527 12 I N -3.141 117.404 120.570 -0.040 0.000 2.656 12 I HA 0.673 4.846 4.170 0.005 0.000 0.292 12 I C 0.106 176.177 176.117 -0.076 0.000 1.144 12 I CA -1.750 59.523 61.300 -0.046 0.000 1.038 12 I CB 1.557 39.553 38.000 -0.008 0.000 1.244 12 I HN -0.095 nan 8.210 nan 0.000 0.420 13 L N 4.988 126.114 121.223 -0.161 0.000 2.562 13 L HA 0.195 4.537 4.340 0.005 0.000 0.271 13 L C 0.962 177.781 176.870 -0.086 0.000 1.167 13 L CA 0.411 55.053 54.840 -0.330 0.000 0.917 13 L CB 0.211 41.683 42.059 -0.978 0.000 1.187 13 L HN 0.804 nan 8.230 nan 0.000 0.482 14 E N 1.249 121.456 120.200 0.011 0.000 2.447 14 E HA 0.057 4.410 4.350 0.005 0.000 0.204 14 E C 0.178 176.913 176.600 0.226 0.000 0.977 14 E CA 0.193 56.666 56.400 0.122 0.000 0.950 14 E CB 0.857 30.569 29.700 0.020 0.000 0.975 14 E HN 0.787 nan 8.360 nan 0.000 0.496 15 S N -1.132 114.725 115.700 0.263 0.000 2.636 15 S HA 0.502 4.975 4.470 0.005 0.000 0.266 15 S C -1.414 173.366 174.600 0.299 0.000 1.147 15 S CA -0.864 57.508 58.200 0.286 0.000 0.815 15 S CB 2.295 65.553 63.200 0.097 0.000 1.119 15 S HN -0.055 nan 8.310 nan 0.000 0.470 16 V N 0.276 120.278 119.914 0.147 0.000 2.924 16 V HA 0.756 4.878 4.120 0.005 0.000 0.300 16 V C -1.881 174.107 176.094 -0.175 0.000 1.227 16 V CA -0.195 62.026 62.300 -0.132 0.000 0.954 16 V CB 1.847 33.597 31.823 -0.122 0.000 1.055 16 V HN 1.134 nan 8.190 nan 0.000 0.429 17 E N 4.736 124.798 120.200 -0.229 0.000 2.244 17 E HA 0.645 4.998 4.350 0.005 0.000 0.260 17 E C -1.900 174.597 176.600 -0.172 0.000 0.884 17 E CA -0.592 55.700 56.400 -0.180 0.000 0.777 17 E CB 1.768 31.442 29.700 -0.044 0.000 1.197 17 E HN 0.624 nan 8.360 nan 0.000 0.416 18 L N 2.508 123.607 121.223 -0.207 0.000 2.330 18 L HA 0.650 4.992 4.340 0.005 0.000 0.271 18 L C -0.037 176.864 176.870 0.051 0.000 1.013 18 L CA -0.384 54.397 54.840 -0.099 0.000 0.816 18 L CB 2.263 44.201 42.059 -0.201 0.000 1.287 18 L HN 0.443 nan 8.230 nan 0.000 0.435 19 T N 0.282 114.956 114.554 0.199 0.000 2.982 19 T HA 0.544 4.897 4.350 0.005 0.000 0.321 19 T C 0.081 174.937 174.700 0.261 0.000 1.229 19 T CA -0.064 62.192 62.100 0.261 0.000 1.044 19 T CB 1.305 70.304 68.868 0.218 0.000 1.184 19 T HN 0.955 nan 8.240 nan 0.000 0.477 20 G N 3.054 111.953 108.800 0.166 0.000 2.142 20 G HA2 -0.194 3.769 3.960 0.005 0.000 0.225 20 G HA3 -0.194 3.769 3.960 0.005 0.000 0.225 20 G C 0.305 175.340 174.900 0.226 0.000 1.015 20 G CA 0.647 45.849 45.100 0.170 0.000 0.716 20 G HN 1.092 nan 8.290 nan 0.000 0.508 21 H N -1.788 117.341 119.070 0.097 0.000 2.505 21 H HA 0.650 5.209 4.556 0.004 0.000 0.286 21 H C 1.779 177.081 175.328 -0.044 0.000 1.072 21 H CA 0.661 56.703 56.048 -0.009 0.000 1.141 21 H CB -0.264 29.475 29.762 -0.038 0.000 1.550 21 H HN 0.525 nan 8.280 nan 0.000 0.547 22 A N 1.201 123.890 122.820 -0.218 0.000 2.066 22 A HA 0.347 4.669 4.320 0.005 0.000 0.218 22 A C 1.504 179.061 177.584 -0.045 0.000 1.157 22 A CA 0.925 52.886 52.037 -0.128 0.000 0.670 22 A CB -0.616 18.334 19.000 -0.084 0.000 0.804 22 A HN 0.859 nan 8.150 nan 0.000 0.453 23 G N -2.087 106.712 108.800 -0.002 0.000 2.612 23 G HA2 0.175 4.138 3.960 0.005 0.000 0.686 23 G HA3 0.175 4.138 3.960 0.005 0.000 0.686 23 G C 0.174 175.217 174.900 0.238 0.000 1.274 23 G CA 0.287 45.384 45.100 -0.006 0.000 0.849 23 G HN 1.507 nan 8.290 nan 0.000 0.595 24 S N -1.288 114.594 115.700 0.303 0.000 2.900 24 S HA 0.521 4.994 4.470 0.005 0.000 0.253 24 S C 1.840 176.512 174.600 0.120 0.000 1.029 24 S CA 1.132 59.458 58.200 0.210 0.000 1.096 24 S CB 0.698 64.002 63.200 0.173 0.000 1.067 24 S HN 2.943 nan 8.310 nan 0.000 0.610 25 G N 1.040 109.896 108.800 0.094 0.000 2.184 25 G HA2 -0.261 3.702 3.960 0.005 0.000 0.264 25 G HA3 -0.261 3.702 3.960 0.005 0.000 0.264 25 G C -0.251 174.697 174.900 0.081 0.000 0.975 25 G CA 0.298 45.438 45.100 0.067 0.000 0.642 25 G HN 0.614 nan 8.290 nan 0.000 0.536 26 E N -0.474 119.788 120.200 0.103 0.000 2.146 26 E HA 0.454 4.807 4.350 0.005 0.000 0.282 26 E C 0.942 177.606 176.600 0.107 0.000 0.989 26 E CA -0.883 55.586 56.400 0.115 0.000 0.799 26 E CB 0.671 30.436 29.700 0.110 0.000 1.088 26 E HN 0.312 nan 8.360 nan 0.000 0.397 27 Y N 4.346 124.655 120.300 0.015 0.000 1.977 27 Y HA -0.322 4.231 4.550 0.006 0.000 0.264 27 Y C 1.991 177.882 175.900 -0.016 0.000 1.167 27 Y CA 2.555 60.655 58.100 0.001 0.000 1.102 27 Y CB -0.598 37.873 38.460 0.017 0.000 0.948 27 Y HN 0.705 nan 8.280 nan 0.000 0.489 28 G N -0.315 108.576 108.800 0.153 0.000 2.553 28 G HA2 -0.393 3.570 3.960 0.005 0.000 0.218 28 G HA3 -0.393 3.570 3.960 0.005 0.000 0.218 28 G C 1.633 176.401 174.900 -0.221 0.000 1.195 28 G CA 1.179 46.310 45.100 0.051 0.000 0.779 28 G HN 0.557 nan 8.290 nan 0.000 0.577 29 F N 2.272 121.840 119.950 -0.637 0.000 2.102 29 F HA -0.046 4.482 4.527 0.003 0.000 0.298 29 F C 2.207 177.714 175.800 -0.489 0.000 1.105 29 F CA 1.993 59.358 58.000 -1.058 0.000 1.239 29 F CB -0.565 37.891 39.000 -0.907 0.000 0.991 29 F HN 0.178 nan 8.300 nan 0.000 0.474 30 D N 0.511 120.619 120.400 -0.487 0.000 2.182 30 D HA -0.181 4.462 4.640 0.005 0.000 0.201 30 D C 2.424 178.475 176.300 -0.415 0.000 0.986 30 D CA 1.258 54.971 54.000 -0.479 0.000 0.847 30 D CB -0.256 40.405 40.800 -0.231 0.000 0.942 30 D HN 0.229 nan 8.370 nan 0.000 0.467 31 I N 0.431 120.752 120.570 -0.415 0.000 2.264 31 I HA -0.182 3.991 4.170 0.005 0.000 0.248 31 I C 2.120 178.085 176.117 -0.253 0.000 1.111 31 I CA 0.871 61.953 61.300 -0.363 0.000 1.382 31 I CB -0.794 36.939 38.000 -0.444 0.000 1.060 31 I HN -0.007 nan 8.210 nan 0.000 0.418 32 V N -0.304 119.446 119.914 -0.274 0.000 2.719 32 V HA -0.195 3.928 4.120 0.005 0.000 0.252 32 V C 2.604 178.551 176.094 -0.245 0.000 1.065 32 V CA 0.974 63.166 62.300 -0.181 0.000 1.086 32 V CB -0.523 31.265 31.823 -0.059 0.000 0.700 32 V HN 0.436 nan 8.190 nan 0.000 0.467 33 C N 0.580 119.623 119.300 -0.427 0.000 2.440 33 C HA 0.004 4.467 4.460 0.005 0.000 0.278 33 C C 3.077 177.964 174.990 -0.172 0.000 1.295 33 C CA 0.786 59.594 59.018 -0.350 0.000 1.738 33 C CB -1.159 26.281 27.740 -0.499 0.000 1.987 33 C HN 0.611 nan 8.230 nan 0.000 0.492 34 A N 0.494 123.210 122.820 -0.173 0.000 1.930 34 A HA 0.142 4.465 4.320 0.005 0.000 0.217 34 A C 2.325 179.866 177.584 -0.072 0.000 1.175 34 A CA 1.855 53.829 52.037 -0.105 0.000 0.627 34 A CB -0.713 18.220 19.000 -0.111 0.000 0.815 34 A HN 0.539 nan 8.150 nan 0.000 0.443 35 A N -0.371 122.401 122.820 -0.079 0.000 1.855 35 A HA 0.005 4.327 4.320 0.005 0.000 0.215 35 A C 2.210 179.781 177.584 -0.021 0.000 1.191 35 A CA 1.774 53.785 52.037 -0.043 0.000 0.613 35 A CB -1.048 17.927 19.000 -0.042 0.000 0.829 35 A HN 0.395 nan 8.150 nan 0.000 0.442 36 V N 0.171 120.064 119.914 -0.035 0.000 2.332 36 V HA -0.253 3.870 4.120 0.005 0.000 0.248 36 V C 2.800 178.888 176.094 -0.009 0.000 1.055 36 V CA 2.377 64.667 62.300 -0.017 0.000 1.038 36 V CB -1.022 30.776 31.823 -0.041 0.000 0.651 36 V HN 0.557 nan 8.190 nan 0.000 0.450 37 S N -0.068 115.609 115.700 -0.037 0.000 2.351 37 S HA -0.240 4.233 4.470 0.005 0.000 0.220 37 S C 2.110 176.702 174.600 -0.014 0.000 1.035 37 S CA 2.140 60.319 58.200 -0.034 0.000 1.031 37 S CB -0.613 62.585 63.200 -0.004 0.000 0.928 37 S HN 0.699 nan 8.310 nan 0.000 0.433 38 T N 3.300 117.851 114.554 -0.004 0.000 2.635 38 T HA -0.081 4.272 4.350 0.005 0.000 0.267 38 T C 1.769 176.492 174.700 0.038 0.000 1.040 38 T CA 1.250 63.353 62.100 0.005 0.000 1.156 38 T CB -0.640 68.229 68.868 0.003 0.000 0.863 38 T HN 0.232 nan 8.240 nan 0.000 0.430 39 L N 0.763 122.047 121.223 0.101 0.000 2.079 39 L HA -0.149 4.193 4.340 0.005 0.000 0.210 39 L C 2.865 179.891 176.870 0.260 0.000 1.081 39 L CA 1.101 56.086 54.840 0.241 0.000 0.752 39 L CB -0.725 41.516 42.059 0.303 0.000 0.896 39 L HN 0.280 nan 8.230 nan 0.000 0.433 40 S N -0.587 115.209 115.700 0.159 0.000 2.338 40 S HA -0.150 4.323 4.470 0.005 0.000 0.218 40 S C 1.992 176.450 174.600 -0.238 0.000 1.032 40 S CA 1.205 59.310 58.200 -0.159 0.000 0.999 40 S CB -0.152 62.962 63.200 -0.143 0.000 0.905 40 S HN 0.246 nan 8.310 nan 0.000 0.439 41 M N 2.107 121.630 119.600 -0.129 0.000 2.108 41 M HA -0.107 4.376 4.480 0.005 0.000 0.261 41 M C 2.007 178.237 176.300 -0.117 0.000 1.066 41 M CA 1.186 56.415 55.300 -0.118 0.000 1.107 41 M CB -1.839 30.719 32.600 -0.070 0.000 1.356 41 M HN 0.411 nan 8.290 nan 0.000 0.406 42 N N 0.443 119.096 118.700 -0.078 0.000 2.069 42 N HA -0.194 4.549 4.740 0.005 0.000 0.191 42 N C 1.814 177.260 175.510 -0.106 0.000 1.031 42 N CA 1.335 54.350 53.050 -0.059 0.000 0.852 42 N CB 0.002 38.487 38.487 -0.004 0.000 1.018 42 N HN 0.180 nan 8.380 nan 0.000 0.423 43 L N 1.490 122.603 121.223 -0.183 0.000 1.990 43 L HA -0.155 4.188 4.340 0.005 0.000 0.213 43 L C 2.378 179.076 176.870 -0.286 0.000 1.072 43 L CA 1.460 56.123 54.840 -0.295 0.000 0.755 43 L CB -0.893 40.757 42.059 -0.681 0.000 0.889 43 L HN -0.034 nan 8.230 nan 0.000 0.432 44 V N 0.190 119.923 119.914 -0.301 0.000 2.324 44 V HA -0.367 3.756 4.120 0.005 0.000 0.250 44 V C 2.255 178.256 176.094 -0.156 0.000 1.060 44 V CA 2.473 64.631 62.300 -0.236 0.000 1.042 44 V CB -0.886 30.811 31.823 -0.210 0.000 0.650 44 V HN 0.601 nan 8.190 nan 0.000 0.450 45 N N -0.182 118.443 118.700 -0.124 0.000 2.109 45 N HA -0.062 4.680 4.740 0.005 0.000 0.188 45 N C 1.975 177.442 175.510 -0.073 0.000 1.034 45 N CA 1.120 54.119 53.050 -0.084 0.000 0.846 45 N CB -0.360 38.088 38.487 -0.064 0.000 1.010 45 N HN 0.445 nan 8.380 nan 0.000 0.425 46 A N 1.582 124.359 122.820 -0.071 0.000 1.883 46 A HA -0.150 4.172 4.320 0.005 0.000 0.217 46 A C 2.166 179.715 177.584 -0.058 0.000 1.186 46 A CA 1.157 53.163 52.037 -0.051 0.000 0.624 46 A CB -0.962 18.016 19.000 -0.037 0.000 0.822 46 A HN 0.205 nan 8.150 nan 0.000 0.444 47 L N -1.003 120.166 121.223 -0.090 0.000 1.990 47 L HA -0.290 4.053 4.340 0.005 0.000 0.213 47 L C 2.730 179.560 176.870 -0.067 0.000 1.072 47 L CA 2.257 57.043 54.840 -0.090 0.000 0.755 47 L CB -0.517 41.453 42.059 -0.150 0.000 0.889 47 L HN 0.682 nan 8.230 nan 0.000 0.432 48 E N -0.198 119.959 120.200 -0.072 0.000 2.007 48 E HA -0.197 4.156 4.350 0.005 0.000 0.194 48 E C 2.049 178.626 176.600 -0.038 0.000 0.999 48 E CA 1.912 58.280 56.400 -0.054 0.000 0.811 48 E CB -0.037 29.628 29.700 -0.057 0.000 0.762 48 E HN 0.203 nan 8.360 nan 0.000 0.450 49 V N 0.676 120.568 119.914 -0.037 0.000 2.515 49 V HA -0.190 3.933 4.120 0.005 0.000 0.250 49 V C 2.130 178.212 176.094 -0.021 0.000 1.058 49 V CA 1.542 63.826 62.300 -0.027 0.000 1.064 49 V CB -0.391 31.417 31.823 -0.026 0.000 0.675 49 V HN 0.327 nan 8.190 nan 0.000 0.461 50 L N -0.816 120.394 121.223 -0.022 0.000 2.664 50 L HA 0.466 4.809 4.340 0.005 0.000 0.233 50 L C 1.484 178.347 176.870 -0.011 0.000 1.113 50 L CA 0.708 55.539 54.840 -0.014 0.000 0.896 50 L CB 0.074 42.126 42.059 -0.011 0.000 1.163 50 L HN 0.227 nan 8.230 nan 0.000 0.497 51 A N -1.475 121.335 122.820 -0.016 0.000 2.630 51 A HA 0.211 4.533 4.320 0.005 0.000 0.287 51 A C 0.227 177.803 177.584 -0.012 0.000 1.040 51 A CA -0.290 51.740 52.037 -0.011 0.000 0.971 51 A CB 0.059 19.053 19.000 -0.009 0.000 1.241 51 A HN 0.238 nan 8.150 nan 0.000 0.558 52 D N -0.775 119.616 120.400 -0.015 0.000 2.692 52 D HA -0.185 4.458 4.640 0.005 0.000 0.233 52 D C -0.297 175.994 176.300 -0.015 0.000 1.172 52 D CA 1.237 55.229 54.000 -0.014 0.000 0.636 52 D CB -1.185 39.611 40.800 -0.008 0.000 1.028 52 D HN 0.501 nan 8.370 nan 0.000 0.419 53 C N 1.194 120.479 119.300 -0.025 0.000 2.346 53 C HA 0.628 5.091 4.460 0.005 0.000 0.326 53 C C 0.352 175.316 174.990 -0.043 0.000 1.224 53 C CA -0.426 58.575 59.018 -0.029 0.000 1.408 53 C CB 1.094 28.814 27.740 -0.034 0.000 2.089 53 C HN 0.370 nan 8.230 nan 0.000 0.456 54 T N 6.227 120.761 114.554 -0.033 0.000 3.262 54 T HA 0.354 4.707 4.350 0.005 0.000 0.374 54 T C 0.230 174.905 174.700 -0.042 0.000 1.504 54 T CA -0.088 61.988 62.100 -0.040 0.000 1.158 54 T CB -0.449 68.403 68.868 -0.027 0.000 1.157 54 T HN 0.699 nan 8.240 nan 0.000 0.644 55 V N 3.919 123.791 119.914 -0.070 0.000 3.103 55 V HA -0.014 4.109 4.120 0.005 0.000 0.292 55 V C 1.071 177.135 176.094 -0.051 0.000 1.269 55 V CA 0.440 62.691 62.300 -0.082 0.000 1.370 55 V CB 0.959 32.692 31.823 -0.150 0.000 0.945 55 V HN 0.883 nan 8.190 nan 0.000 0.521 56 S N 4.906 120.589 115.700 -0.030 0.000 2.404 56 S HA 0.419 4.892 4.470 0.005 0.000 0.309 56 S C -0.866 173.717 174.600 -0.028 0.000 1.076 56 S CA -0.701 57.498 58.200 -0.002 0.000 1.095 56 S CB 0.262 63.493 63.200 0.052 0.000 0.972 56 S HN 0.571 nan 8.310 nan 0.000 0.484 57 L N 5.189 126.388 121.223 -0.039 0.000 2.276 57 L HA 0.617 4.960 4.340 0.005 0.000 0.286 57 L C -0.471 176.382 176.870 -0.029 0.000 1.024 57 L CA -0.152 54.654 54.840 -0.058 0.000 0.826 57 L CB 1.401 43.410 42.059 -0.083 0.000 1.211 57 L HN 0.756 nan 8.230 nan 0.000 0.422 58 Q N 5.204 124.994 119.800 -0.017 0.000 2.290 58 Q HA 0.676 5.019 4.340 0.005 0.000 0.259 58 Q C -1.266 174.742 176.000 0.014 0.000 0.941 58 Q CA 0.111 55.939 55.803 0.042 0.000 0.912 58 Q CB 1.261 30.079 28.738 0.134 0.000 1.244 58 Q HN 0.784 nan 8.270 nan 0.000 0.441 59 M N 1.829 121.450 119.600 0.034 0.000 2.745 59 M HA 0.567 5.050 4.480 0.005 0.000 0.290 59 M C -1.514 174.803 176.300 0.028 0.000 1.262 59 M CA -0.902 54.405 55.300 0.011 0.000 0.795 59 M CB 2.455 35.040 32.600 -0.026 0.000 1.758 59 M HN 0.716 nan 8.290 nan 0.000 0.461 60 D N 0.382 120.756 120.400 -0.044 0.000 2.414 60 D HA 0.083 4.726 4.640 0.005 0.000 0.187 60 D C -0.863 175.281 176.300 -0.260 0.000 1.255 60 D CA -0.136 53.715 54.000 -0.247 0.000 0.825 60 D CB 1.015 41.592 40.800 -0.371 0.000 1.912 60 D HN 0.579 nan 8.370 nan 0.000 0.530 61 E N 2.861 122.929 120.200 -0.220 0.000 2.502 61 E HA 0.202 4.555 4.350 0.005 0.000 0.194 61 E C -0.163 176.429 176.600 -0.014 0.000 1.062 61 E CA 0.303 56.651 56.400 -0.086 0.000 0.867 61 E CB -0.114 29.594 29.700 0.014 0.000 0.888 61 E HN 0.425 nan 8.360 nan 0.000 0.510 62 F N -3.021 116.928 119.950 -0.001 0.000 2.746 62 F HA 0.526 5.056 4.527 0.004 0.000 0.378 62 F C 0.147 175.945 175.800 -0.003 0.000 1.165 62 F CA -1.170 56.827 58.000 -0.006 0.000 1.089 62 F CB 0.559 39.558 39.000 -0.001 0.000 1.439 62 F HN -0.311 nan 8.300 nan 0.000 0.516 63 D N -0.064 120.587 120.400 0.419 0.000 2.911 63 D HA -0.135 4.508 4.640 0.005 0.000 0.227 63 D C 1.142 177.510 176.300 0.115 0.000 1.164 63 D CA 1.880 56.030 54.000 0.250 0.000 0.782 63 D CB -1.429 39.555 40.800 0.307 0.000 1.094 63 D HN 1.493 nan 8.370 nan 0.000 0.425 64 G N -1.566 107.279 108.800 0.076 0.000 2.144 64 G HA2 0.218 4.181 3.960 0.005 0.000 0.218 64 G HA3 0.218 4.181 3.960 0.005 0.000 0.218 64 G C 0.654 175.488 174.900 -0.109 0.000 0.988 64 G CA 0.598 45.713 45.100 0.024 0.000 0.659 64 G HN 1.555 nan 8.290 nan 0.000 0.522 65 G N -1.292 107.420 108.800 -0.146 0.000 2.854 65 G HA2 0.273 4.235 3.960 0.005 0.000 0.686 65 G HA3 0.273 4.235 3.960 0.005 0.000 0.686 65 G C -0.554 174.225 174.900 -0.200 0.000 1.202 65 G CA 0.265 45.162 45.100 -0.339 0.000 0.878 65 G HN 1.975 nan 8.290 nan 0.000 0.583 66 Y N 2.706 122.899 120.300 -0.179 0.000 2.581 66 Y HA 0.854 5.407 4.550 0.005 0.000 0.345 66 Y C -0.273 175.680 175.900 0.088 0.000 1.036 66 Y CA -1.204 56.894 58.100 -0.004 0.000 1.042 66 Y CB 2.110 40.515 38.460 -0.091 0.000 1.289 66 Y HN 1.077 nan 8.280 nan 0.000 0.471 67 M N 5.122 124.093 119.600 -1.049 0.000 2.449 67 M HA 0.335 4.817 4.480 0.005 0.000 0.291 67 M C -2.405 173.380 176.300 -0.857 0.000 1.148 67 M CA -0.544 54.327 55.300 -0.716 0.000 0.925 67 M CB 1.893 34.317 32.600 -0.293 0.000 1.767 67 M HN 0.785 nan 8.290 nan 0.000 0.503 68 K N 5.122 125.216 120.400 -0.509 0.000 2.541 68 K HA 0.624 4.947 4.320 0.005 0.000 0.250 68 K C -2.074 174.419 176.600 -0.178 0.000 0.950 68 K CA -0.475 55.639 56.287 -0.289 0.000 0.805 68 K CB 1.591 34.033 32.500 -0.097 0.000 1.166 68 K HN 0.747 nan 8.250 nan 0.000 0.430 69 I N 3.098 123.561 120.570 -0.178 0.000 2.362 69 I HA 0.247 4.420 4.170 0.005 0.000 0.289 69 I C -0.920 175.137 176.117 -0.101 0.000 0.994 69 I CA -0.636 60.548 61.300 -0.193 0.000 1.158 69 I CB 1.700 39.496 38.000 -0.341 0.000 1.315 69 I HN 0.613 nan 8.210 nan 0.000 0.451 70 D N 6.080 126.440 120.400 -0.067 0.000 2.757 70 D HA 0.412 5.055 4.640 0.005 0.000 0.249 70 D C -0.117 176.184 176.300 0.000 0.000 1.168 70 D CA -0.397 53.602 54.000 -0.002 0.000 0.870 70 D CB 1.806 42.619 40.800 0.021 0.000 1.411 70 D HN 0.392 nan 8.370 nan 0.000 0.525 71 L N 2.397 123.641 121.223 0.034 0.000 2.693 71 L HA 0.153 4.495 4.340 0.005 0.000 0.235 71 L C 1.794 178.670 176.870 0.009 0.000 1.127 71 L CA -0.070 54.791 54.840 0.035 0.000 0.914 71 L CB 0.175 42.281 42.059 0.080 0.000 1.193 71 L HN 0.359 nan 8.230 nan 0.000 0.502 72 S N 0.063 115.723 115.700 -0.067 0.000 2.392 72 S HA -0.213 4.260 4.470 0.005 0.000 0.232 72 S C 1.366 175.789 174.600 -0.295 0.000 1.041 72 S CA 1.807 59.866 58.200 -0.235 0.000 1.026 72 S CB -0.233 62.709 63.200 -0.431 0.000 0.845 72 S HN 0.432 nan 8.310 nan 0.000 0.465 73 Y N 0.297 120.614 120.300 0.028 0.000 2.458 73 Y HA 0.354 4.907 4.550 0.005 0.000 0.256 73 Y C 0.689 176.597 175.900 0.014 0.000 1.159 73 Y CA -0.916 57.195 58.100 0.019 0.000 1.261 73 Y CB 0.022 38.490 38.460 0.014 0.000 1.119 73 Y HN 0.125 nan 8.280 nan 0.000 0.524 74 I N -0.568 120.075 120.570 0.122 0.000 3.156 74 I HA 0.065 4.238 4.170 0.005 0.000 0.306 74 I C 1.388 177.543 176.117 0.064 0.000 1.048 74 I CA 0.266 61.614 61.300 0.079 0.000 1.207 74 I CB 0.779 38.806 38.000 0.045 0.000 1.456 74 I HN 0.020 nan 8.210 nan 0.000 0.616 75 T N 1.705 116.287 114.554 0.046 0.000 2.983 75 T HA -0.024 4.329 4.350 0.005 0.000 0.250 75 T C 0.947 175.665 174.700 0.031 0.000 1.037 75 T CA 0.507 62.630 62.100 0.038 0.000 1.142 75 T CB -0.170 68.716 68.868 0.031 0.000 0.876 75 T HN 0.619 nan 8.240 nan 0.000 0.455 76 N N 2.539 121.255 118.700 0.027 0.000 2.455 76 N HA 0.070 4.812 4.740 0.005 0.000 0.258 76 N C 0.921 176.451 175.510 0.033 0.000 1.158 76 N CA -0.232 52.833 53.050 0.025 0.000 0.893 76 N CB -0.326 38.172 38.487 0.018 0.000 1.173 76 N HN 0.527 nan 8.380 nan 0.000 0.503 77 K N -0.576 119.848 120.400 0.040 0.000 2.283 77 K HA -0.068 4.255 4.320 0.005 0.000 0.202 77 K C 0.981 177.620 176.600 0.065 0.000 1.048 77 K CA 1.309 57.630 56.287 0.057 0.000 0.948 77 K CB -0.071 32.461 32.500 0.053 0.000 0.742 77 K HN 0.235 nan 8.250 nan 0.000 0.458 78 S N -0.014 115.713 115.700 0.045 0.000 2.556 78 S HA 0.007 4.480 4.470 0.005 0.000 0.216 78 S C -0.053 174.568 174.600 0.035 0.000 0.970 78 S CA -0.453 57.770 58.200 0.038 0.000 0.912 78 S CB -0.212 63.004 63.200 0.026 0.000 0.790 78 S HN 0.308 nan 8.310 nan 0.000 0.504 79 D N 2.533 122.956 120.400 0.037 0.000 2.493 79 D HA 0.057 4.700 4.640 0.005 0.000 0.240 79 D C 1.237 177.558 176.300 0.034 0.000 1.142 79 D CA 0.127 54.145 54.000 0.030 0.000 0.872 79 D CB 0.742 41.558 40.800 0.026 0.000 1.173 79 D HN 0.042 nan 8.370 nan 0.000 0.467 80 E N 3.477 123.693 120.200 0.026 0.000 2.048 80 E HA -0.234 4.119 4.350 0.005 0.000 0.202 80 E C 1.566 178.185 176.600 0.033 0.000 1.021 80 E CA 1.268 57.684 56.400 0.026 0.000 0.825 80 E CB -0.184 29.527 29.700 0.018 0.000 0.756 80 E HN 0.550 nan 8.360 nan 0.000 0.454 81 K N 0.637 121.054 120.400 0.027 0.000 2.362 81 K HA -0.013 4.309 4.320 0.005 0.000 0.200 81 K C 2.197 178.820 176.600 0.038 0.000 1.046 81 K CA 0.290 56.594 56.287 0.028 0.000 0.952 81 K CB -0.245 32.266 32.500 0.017 0.000 0.753 81 K HN 0.045 nan 8.250 nan 0.000 0.466 82 V N 1.234 121.175 119.914 0.045 0.000 2.535 82 V HA -0.146 3.977 4.120 0.005 0.000 0.246 82 V C 2.337 178.506 176.094 0.125 0.000 1.045 82 V CA 1.296 63.631 62.300 0.058 0.000 1.058 82 V CB -0.159 31.694 31.823 0.049 0.000 0.689 82 V HN 0.240 nan 8.190 nan 0.000 0.461 83 Q N -0.574 119.299 119.800 0.121 0.000 2.083 83 Q HA -0.110 4.233 4.340 0.005 0.000 0.198 83 Q C 2.223 178.309 176.000 0.142 0.000 0.969 83 Q CA 1.284 57.178 55.803 0.151 0.000 0.838 83 Q CB -0.586 28.200 28.738 0.080 0.000 0.900 83 Q HN 0.535 nan 8.270 nan 0.000 0.436 84 L N 0.643 121.922 121.223 0.092 0.000 2.013 84 L HA -0.188 4.155 4.340 0.005 0.000 0.212 84 L C 2.129 179.064 176.870 0.108 0.000 1.073 84 L CA 1.626 56.511 54.840 0.076 0.000 0.753 84 L CB -0.675 41.414 42.059 0.049 0.000 0.890 84 L HN 0.150 nan 8.230 nan 0.000 0.432 85 L N -1.881 119.411 121.223 0.115 0.000 2.056 85 L HA -0.234 4.109 4.340 0.005 0.000 0.207 85 L C 2.488 179.500 176.870 0.236 0.000 1.078 85 L CA 1.659 56.572 54.840 0.121 0.000 0.749 85 L CB -0.624 41.467 42.059 0.053 0.000 0.901 85 L HN 0.301 nan 8.230 nan 0.000 0.433 86 F N 0.704 120.703 119.950 0.081 0.000 2.102 86 F HA -0.248 4.281 4.527 0.004 0.000 0.298 86 F C 2.720 178.624 175.800 0.173 0.000 1.105 86 F CA 1.025 59.112 58.000 0.146 0.000 1.239 86 F CB 0.169 39.233 39.000 0.107 0.000 0.991 86 F HN 0.107 nan 8.300 nan 0.000 0.474 87 E N 0.540 120.904 120.200 0.273 0.000 2.077 87 E HA -0.248 4.105 4.350 0.005 0.000 0.193 87 E C 2.303 178.948 176.600 0.074 0.000 0.989 87 E CA 1.093 57.531 56.400 0.064 0.000 0.800 87 E CB -0.531 29.174 29.700 0.010 0.000 0.746 87 E HN 0.492 nan 8.360 nan 0.000 0.452 88 A N 1.384 124.279 122.820 0.126 0.000 1.892 88 A HA -0.219 4.104 4.320 0.005 0.000 0.218 88 A C 2.049 179.711 177.584 0.129 0.000 1.188 88 A CA 1.538 53.633 52.037 0.097 0.000 0.631 88 A CB -0.959 18.105 19.000 0.105 0.000 0.822 88 A HN 0.318 nan 8.150 nan 0.000 0.447 89 F N 0.256 120.273 119.950 0.113 0.000 2.192 89 F HA -0.177 4.354 4.527 0.005 0.000 0.301 89 F C 1.756 177.642 175.800 0.143 0.000 1.079 89 F CA 1.716 59.808 58.000 0.154 0.000 1.303 89 F CB -0.272 38.882 39.000 0.257 0.000 1.024 89 F HN 0.222 nan 8.300 nan 0.000 0.494 90 L N -0.240 120.921 121.223 -0.103 0.000 2.109 90 L HA -0.043 4.299 4.340 0.005 0.000 0.207 90 L C 2.099 178.766 176.870 -0.337 0.000 1.086 90 L CA 1.462 56.031 54.840 -0.452 0.000 0.760 90 L CB -1.181 40.501 42.059 -0.628 0.000 0.910 90 L HN 0.265 nan 8.230 nan 0.000 0.437 91 L N -0.146 120.960 121.223 -0.195 0.000 2.046 91 L HA -0.007 4.336 4.340 0.005 0.000 0.208 91 L C 2.288 179.080 176.870 -0.130 0.000 1.077 91 L CA 2.074 56.829 54.840 -0.141 0.000 0.747 91 L CB -1.267 40.744 42.059 -0.081 0.000 0.896 91 L HN 0.320 nan 8.230 nan 0.000 0.432 92 G N -0.390 108.331 108.800 -0.131 0.000 2.404 92 G HA2 -0.187 3.776 3.960 0.005 0.000 0.215 92 G HA3 -0.187 3.776 3.960 0.005 0.000 0.215 92 G C 1.519 176.332 174.900 -0.146 0.000 1.174 92 G CA 0.791 45.824 45.100 -0.111 0.000 0.780 92 G HN 0.317 nan 8.290 nan 0.000 0.537 93 I N 1.512 121.929 120.570 -0.254 0.000 2.163 93 I HA -0.137 4.036 4.170 0.005 0.000 0.243 93 I C 2.925 178.976 176.117 -0.109 0.000 1.085 93 I CA 1.516 62.693 61.300 -0.205 0.000 1.347 93 I CB -1.490 36.347 38.000 -0.272 0.000 1.044 93 I HN 0.113 nan 8.210 nan 0.000 0.408 94 T N 1.075 115.542 114.554 -0.146 0.000 2.622 94 T HA -0.204 4.149 4.350 0.005 0.000 0.266 94 T C 1.703 176.361 174.700 -0.070 0.000 1.047 94 T CA 2.064 64.098 62.100 -0.110 0.000 1.159 94 T CB -0.507 68.267 68.868 -0.156 0.000 0.863 94 T HN 0.385 nan 8.240 nan 0.000 0.422 95 N N 0.456 119.113 118.700 -0.073 0.000 2.289 95 N HA -0.027 4.715 4.740 0.005 0.000 0.184 95 N C 1.576 177.068 175.510 -0.029 0.000 1.016 95 N CA 0.384 53.406 53.050 -0.047 0.000 0.872 95 N CB -0.178 38.282 38.487 -0.045 0.000 0.973 95 N HN 0.086 nan 8.380 nan 0.000 0.433 96 L N 1.067 122.271 121.223 -0.032 0.000 1.994 96 L HA -0.073 4.270 4.340 0.005 0.000 0.208 96 L C 2.248 179.125 176.870 0.011 0.000 1.071 96 L CA 1.450 56.286 54.840 -0.007 0.000 0.745 96 L CB -1.036 41.015 42.059 -0.013 0.000 0.892 96 L HN 0.130 nan 8.230 nan 0.000 0.431 97 A N -1.538 121.286 122.820 0.007 0.000 2.131 97 A HA -0.243 4.080 4.320 0.005 0.000 0.220 97 A C 2.278 179.863 177.584 0.002 0.000 1.158 97 A CA 1.755 53.803 52.037 0.018 0.000 0.665 97 A CB -0.532 18.480 19.000 0.020 0.000 0.795 97 A HN 0.539 nan 8.150 nan 0.000 0.460 98 E N -0.436 119.758 120.200 -0.009 0.000 2.230 98 E HA -0.086 4.267 4.350 0.005 0.000 0.192 98 E C 1.385 177.978 176.600 -0.012 0.000 0.987 98 E CA 0.831 57.222 56.400 -0.015 0.000 0.841 98 E CB 0.080 29.767 29.700 -0.022 0.000 0.783 98 E HN 0.639 nan 8.360 nan 0.000 0.481 99 N N -0.547 118.150 118.700 -0.004 0.000 2.387 99 N HA 0.015 4.758 4.740 0.005 0.000 0.176 99 N C 0.109 175.618 175.510 -0.002 0.000 1.022 99 N CA 0.463 53.513 53.050 0.000 0.000 0.883 99 N CB 0.643 39.137 38.487 0.011 0.000 1.019 99 N HN -0.151 nan 8.380 nan 0.000 0.435 100 S N 1.772 117.478 115.700 0.011 0.000 2.078 100 S HA 0.314 4.786 4.470 0.005 0.000 0.168 100 S C -2.044 172.535 174.600 -0.036 0.000 1.542 100 S CA -0.972 57.224 58.200 -0.006 0.000 1.223 100 S CB 1.673 64.948 63.200 0.125 0.000 1.152 100 S HN 0.064 nan 8.310 nan 0.000 0.452 101 P HA -0.157 nan 4.420 nan 0.000 0.221 101 P C 1.553 178.797 177.300 -0.094 0.000 1.145 101 P CA 0.785 63.854 63.100 -0.052 0.000 0.795 101 P CB 0.133 31.801 31.700 -0.053 0.000 0.775 102 E N -1.128 118.917 120.200 -0.257 0.000 2.482 102 E HA -0.076 4.276 4.350 0.005 0.000 0.196 102 E C 0.511 176.902 176.600 -0.348 0.000 1.047 102 E CA 0.985 57.142 56.400 -0.406 0.000 0.869 102 E CB -0.457 28.827 29.700 -0.693 0.000 0.836 102 E HN 0.243 nan 8.360 nan 0.000 0.520 103 F N -0.054 119.968 119.950 0.119 0.000 2.876 103 F HA 0.300 4.828 4.527 0.002 0.000 0.344 103 F C 0.461 176.380 175.800 0.199 0.000 1.029 103 F CA -0.496 57.638 58.000 0.224 0.000 1.154 103 F CB 0.972 40.169 39.000 0.329 0.000 1.040 103 F HN -0.242 nan 8.300 nan 0.000 0.576 104 V N -0.175 119.893 119.914 0.257 0.000 2.841 104 V HA 0.682 4.804 4.120 0.005 0.000 0.310 104 V C -0.526 175.631 176.094 0.105 0.000 1.090 104 V CA -0.555 61.850 62.300 0.175 0.000 0.930 104 V CB 2.299 34.204 31.823 0.136 0.000 1.014 104 V HN 0.022 nan 8.190 nan 0.000 0.425 105 T N 2.706 117.319 114.554 0.099 0.000 2.952 105 T HA 0.766 5.119 4.350 0.005 0.000 0.305 105 T C -0.662 174.090 174.700 0.087 0.000 1.064 105 T CA -0.312 61.833 62.100 0.075 0.000 1.008 105 T CB 1.798 70.708 68.868 0.070 0.000 1.078 105 T HN 1.052 nan 8.240 nan 0.000 0.459 106 A N 2.894 125.765 122.820 0.084 0.000 2.365 106 A HA 0.880 5.203 4.320 0.005 0.000 0.318 106 A C -0.672 176.984 177.584 0.119 0.000 1.091 106 A CA -0.735 51.385 52.037 0.138 0.000 0.763 106 A CB 1.421 20.497 19.000 0.128 0.000 1.248 106 A HN 0.598 nan 8.150 nan 0.000 0.442 107 K N 2.683 123.189 120.400 0.177 0.000 2.482 107 K HA 0.584 4.907 4.320 0.005 0.000 0.251 107 K C -1.883 174.825 176.600 0.181 0.000 0.936 107 K CA -0.405 55.957 56.287 0.125 0.000 0.791 107 K CB 1.275 33.830 32.500 0.090 0.000 1.213 107 K HN 0.692 nan 8.250 nan 0.000 0.428 108 I N 5.123 125.754 120.570 0.102 0.000 2.359 108 I HA 0.319 4.492 4.170 0.005 0.000 0.284 108 I C -0.101 176.047 176.117 0.052 0.000 1.018 108 I CA -0.588 60.767 61.300 0.091 0.000 1.173 108 I CB 1.419 39.406 38.000 -0.022 0.000 1.326 108 I HN 0.397 nan 8.210 nan 0.000 0.462 109 M N 6.069 125.708 119.600 0.065 0.000 2.080 109 M HA 0.309 4.792 4.480 0.005 0.000 0.350 109 M C 0.197 176.508 176.300 0.018 0.000 1.173 109 M CA -0.454 54.868 55.300 0.036 0.000 1.052 109 M CB 1.341 33.964 32.600 0.039 0.000 1.577 109 M HN 0.582 nan 8.290 nan 0.000 0.455 110 T N 1.469 116.025 114.554 0.004 0.000 2.928 110 T HA 0.741 5.094 4.350 0.005 0.000 0.284 110 T C -0.404 174.294 174.700 -0.004 0.000 1.008 110 T CA -0.681 61.415 62.100 -0.006 0.000 1.057 110 T CB 1.664 70.524 68.868 -0.014 0.000 1.018 110 T HN 0.782 nan 8.240 nan 0.000 0.493 111 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 111 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 111 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 111 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481