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 1thn_1_D DATA FIRST_RESID 2 DATA SEQUENCE SLAIDLEVKQ DVLIVRLSGE LDHHTAEELR EQVTDVLENR AIRHIVLNLG DATA SEQUENCE QLTFMDSSGL GVILGRYKQI KNVGGQMVVC AVSPAVKRLF DMSGLFKIIR DATA SEQUENCE VEADEQFALQ ALGVA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.643 174.600 0.072 0.000 1.055 2 S CA 0.000 58.239 58.200 0.065 0.000 1.107 2 S CB 0.000 63.249 63.200 0.081 0.000 0.593 3 L N 2.575 123.839 121.223 0.069 0.000 2.406 3 L HA 0.928 5.268 4.340 -0.000 0.000 0.272 3 L C -0.583 176.312 176.870 0.042 0.000 0.980 3 L CA 0.078 54.955 54.840 0.062 0.000 0.831 3 L CB 1.433 43.533 42.059 0.068 0.000 1.253 3 L HN 0.268 nan 8.230 nan 0.000 0.406 4 A N 5.685 128.528 122.820 0.039 0.000 2.337 4 A HA 0.910 5.230 4.320 -0.000 0.000 0.331 4 A C -0.926 176.675 177.584 0.028 0.000 1.137 4 A CA -0.543 51.511 52.037 0.030 0.000 0.807 4 A CB 0.939 19.955 19.000 0.028 0.000 1.250 4 A HN 0.643 nan 8.150 nan 0.000 0.468 5 I N 0.869 121.453 120.570 0.022 0.000 2.533 5 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 5 I C -1.355 174.774 176.117 0.019 0.000 1.056 5 I CA -0.414 60.899 61.300 0.021 0.000 1.057 5 I CB 2.309 40.320 38.000 0.017 0.000 1.240 5 I HN 0.683 nan 8.210 nan 0.000 0.423 6 D N 6.584 126.996 120.400 0.020 0.000 2.425 6 D HA 0.605 5.245 4.640 -0.000 0.000 0.240 6 D C -1.093 175.218 176.300 0.018 0.000 1.080 6 D CA -0.177 53.834 54.000 0.018 0.000 0.836 6 D CB 1.279 42.090 40.800 0.018 0.000 1.125 6 D HN 0.317 nan 8.370 nan 0.000 0.525 7 L N 2.816 124.048 121.223 0.015 0.000 2.330 7 L HA 0.671 5.010 4.340 -0.000 0.000 0.271 7 L C -0.209 176.669 176.870 0.013 0.000 1.013 7 L CA -0.801 54.047 54.840 0.014 0.000 0.816 7 L CB 1.925 43.991 42.059 0.012 0.000 1.287 7 L HN 0.408 nan 8.230 nan 0.000 0.435 8 E N 1.164 121.372 120.200 0.013 0.000 2.388 8 E HA 0.390 4.740 4.350 -0.000 0.000 0.289 8 E C -2.022 174.586 176.600 0.013 0.000 0.944 8 E CA -0.541 55.866 56.400 0.011 0.000 0.792 8 E CB 2.604 32.310 29.700 0.011 0.000 1.239 8 E HN 0.276 nan 8.360 nan 0.000 0.412 9 V N 4.705 124.625 119.914 0.010 0.000 2.313 9 V HA 0.373 4.493 4.120 -0.000 0.000 0.278 9 V C -0.585 175.516 176.094 0.011 0.000 1.017 9 V CA -0.624 61.682 62.300 0.012 0.000 0.823 9 V CB 1.178 33.005 31.823 0.008 0.000 1.010 9 V HN 0.508 nan 8.190 nan 0.000 0.443 10 K N 4.588 124.997 120.400 0.015 0.000 2.339 10 K HA 0.640 4.959 4.320 -0.000 0.000 0.264 10 K C 0.020 176.631 176.600 0.019 0.000 0.986 10 K CA -0.470 55.824 56.287 0.012 0.000 0.866 10 K CB 2.003 34.508 32.500 0.008 0.000 1.103 10 K HN 0.703 nan 8.250 nan 0.000 0.441 11 Q N 0.838 120.647 119.800 0.015 0.000 1.659 11 Q HA -0.284 4.056 4.340 -0.000 0.000 0.347 11 Q C -0.064 175.950 176.000 0.024 0.000 0.831 11 Q CA 2.206 58.020 55.803 0.019 0.000 0.873 11 Q CB -0.691 28.063 28.738 0.026 0.000 3.305 11 Q HN 0.942 nan 8.270 nan 0.000 0.659 12 D N 0.281 120.706 120.400 0.042 0.000 2.463 12 D HA 0.289 4.929 4.640 -0.000 0.000 0.224 12 D C -0.277 176.060 176.300 0.062 0.000 1.174 12 D CA 0.151 54.171 54.000 0.034 0.000 0.829 12 D CB 0.234 41.044 40.800 0.017 0.000 0.993 12 D HN 0.121 nan 8.370 nan 0.000 0.497 13 V N 0.506 120.466 119.914 0.078 0.000 2.769 13 V HA 0.497 4.617 4.120 -0.000 0.000 0.312 13 V C -0.648 175.476 176.094 0.050 0.000 1.058 13 V CA -1.136 61.221 62.300 0.095 0.000 0.952 13 V CB 2.093 33.971 31.823 0.090 0.000 1.019 13 V HN 0.161 nan 8.190 nan 0.000 0.445 14 L N 4.865 126.116 121.223 0.047 0.000 2.372 14 L HA 0.643 4.983 4.340 -0.000 0.000 0.274 14 L C -0.759 176.131 176.870 0.033 0.000 0.988 14 L CA 0.097 54.955 54.840 0.030 0.000 0.833 14 L CB 1.179 43.249 42.059 0.019 0.000 1.236 14 L HN 0.544 nan 8.230 nan 0.000 0.410 15 I N 5.876 126.463 120.570 0.028 0.000 2.315 15 I HA 0.414 4.584 4.170 -0.000 0.000 0.291 15 I C -0.558 175.576 176.117 0.028 0.000 1.006 15 I CA -0.716 60.602 61.300 0.029 0.000 1.265 15 I CB 1.453 39.467 38.000 0.024 0.000 1.387 15 I HN 0.270 nan 8.210 nan 0.000 0.475 16 V N 7.082 127.016 119.914 0.033 0.000 2.378 16 V HA 0.457 4.577 4.120 -0.000 0.000 0.288 16 V C 0.042 176.157 176.094 0.036 0.000 1.016 16 V CA -0.723 61.596 62.300 0.032 0.000 0.840 16 V CB 1.225 33.068 31.823 0.034 0.000 0.994 16 V HN 0.673 nan 8.190 nan 0.000 0.431 17 R N 5.257 125.776 120.500 0.032 0.000 2.445 17 R HA 0.736 5.076 4.340 -0.000 0.000 0.308 17 R C -1.297 175.023 176.300 0.033 0.000 0.961 17 R CA -0.675 55.445 56.100 0.033 0.000 0.862 17 R CB 2.016 32.332 30.300 0.028 0.000 1.144 17 R HN 0.558 nan 8.270 nan 0.000 0.447 18 L N 1.527 122.773 121.223 0.037 0.000 2.333 18 L HA 0.389 4.729 4.340 -0.000 0.000 0.280 18 L C -0.083 176.811 176.870 0.041 0.000 1.004 18 L CA -0.653 54.211 54.840 0.040 0.000 0.820 18 L CB 2.079 44.166 42.059 0.047 0.000 1.247 18 L HN 0.551 nan 8.230 nan 0.000 0.416 19 S N 2.225 117.950 115.700 0.041 0.000 2.456 19 S HA 0.874 5.344 4.470 -0.000 0.000 0.316 19 S C 0.019 174.652 174.600 0.054 0.000 1.089 19 S CA 0.370 58.596 58.200 0.043 0.000 1.101 19 S CB 1.147 64.368 63.200 0.035 0.000 0.995 19 S HN 1.034 nan 8.310 nan 0.000 0.468 20 G N 3.981 112.820 108.800 0.065 0.000 2.447 20 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.220 20 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.220 20 G C -1.307 173.674 174.900 0.134 0.000 1.261 20 G CA -0.815 44.336 45.100 0.085 0.000 1.000 20 G HN 0.715 nan 8.290 nan 0.000 0.515 21 E N 0.229 120.530 120.200 0.168 0.000 2.105 21 E HA 0.374 4.724 4.350 -0.000 0.000 0.285 21 E C -0.401 176.375 176.600 0.294 0.000 1.055 21 E CA -0.557 56.031 56.400 0.313 0.000 0.843 21 E CB 1.540 31.372 29.700 0.221 0.000 1.067 21 E HN 0.431 nan 8.360 nan 0.000 0.398 22 L N 5.510 126.889 121.223 0.260 0.000 2.268 22 L HA 0.210 4.550 4.340 -0.000 0.000 0.289 22 L C -0.657 176.333 176.870 0.199 0.000 1.064 22 L CA 0.051 54.989 54.840 0.163 0.000 0.824 22 L CB -0.095 42.012 42.059 0.079 0.000 1.202 22 L HN 0.464 nan 8.230 nan 0.000 0.433 23 D N 0.984 121.534 120.400 0.251 0.000 2.837 23 D HA 0.171 4.811 4.640 -0.000 0.000 0.294 23 D C 0.923 177.370 176.300 0.245 0.000 1.158 23 D CA -0.353 53.831 54.000 0.306 0.000 1.073 23 D CB 0.090 41.160 40.800 0.449 0.000 1.419 23 D HN 0.359 nan 8.370 nan 0.000 0.584 24 H N -0.542 118.621 119.070 0.156 0.000 2.289 24 H HA -0.206 4.350 4.556 -0.000 0.000 0.296 24 H C 1.693 177.096 175.328 0.125 0.000 1.091 24 H CA 2.686 58.805 56.048 0.119 0.000 1.274 24 H CB -0.395 29.437 29.762 0.117 0.000 1.364 24 H HN 0.632 nan 8.280 nan 0.000 0.490 25 H N 0.025 119.289 119.070 0.324 0.000 2.270 25 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 25 H C 2.404 177.819 175.328 0.144 0.000 1.077 25 H CA 3.320 59.490 56.048 0.203 0.000 1.294 25 H CB -0.625 29.192 29.762 0.090 0.000 1.371 25 H HN 0.495 nan 8.280 nan 0.000 0.491 26 T N -2.268 112.298 114.554 0.019 0.000 2.995 26 T HA 0.075 4.425 4.350 -0.000 0.000 0.269 26 T C 2.135 176.822 174.700 -0.020 0.000 1.091 26 T CA 0.750 62.816 62.100 -0.058 0.000 1.128 26 T CB -0.636 68.263 68.868 0.052 0.000 0.891 26 T HN 0.421 nan 8.240 nan 0.000 0.492 27 A N 1.272 124.108 122.820 0.026 0.000 2.125 27 A HA -0.006 4.314 4.320 -0.000 0.000 0.219 27 A C 2.222 179.793 177.584 -0.022 0.000 1.156 27 A CA 1.640 53.682 52.037 0.008 0.000 0.671 27 A CB -0.652 18.351 19.000 0.005 0.000 0.794 27 A HN 0.567 nan 8.150 nan 0.000 0.459 28 E N -0.019 120.157 120.200 -0.040 0.000 2.112 28 E HA -0.095 4.255 4.350 -0.000 0.000 0.190 28 E C 1.950 178.525 176.600 -0.042 0.000 0.979 28 E CA 1.029 57.404 56.400 -0.042 0.000 0.814 28 E CB -0.146 29.532 29.700 -0.037 0.000 0.762 28 E HN 0.506 nan 8.360 nan 0.000 0.460 29 E N -0.060 120.105 120.200 -0.059 0.000 2.150 29 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 29 E C 1.940 178.527 176.600 -0.020 0.000 0.985 29 E CA 0.485 56.861 56.400 -0.041 0.000 0.814 29 E CB -0.098 29.572 29.700 -0.051 0.000 0.752 29 E HN 0.252 nan 8.360 nan 0.000 0.466 30 L N 1.430 122.644 121.223 -0.015 0.000 2.017 30 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 30 L C 2.469 179.337 176.870 -0.003 0.000 1.073 30 L CA 1.766 56.606 54.840 -0.001 0.000 0.745 30 L CB -0.542 41.522 42.059 0.008 0.000 0.894 30 L HN -0.043 nan 8.230 nan 0.000 0.432 31 R N -0.407 120.088 120.500 -0.009 0.000 2.082 31 R HA -0.184 4.156 4.340 -0.000 0.000 0.234 31 R C 2.154 178.449 176.300 -0.009 0.000 1.136 31 R CA 1.965 58.059 56.100 -0.010 0.000 0.935 31 R CB -0.282 30.008 30.300 -0.017 0.000 0.842 31 R HN 0.532 nan 8.270 nan 0.000 0.430 32 E N 0.251 120.444 120.200 -0.011 0.000 2.068 32 E HA -0.309 4.041 4.350 -0.000 0.000 0.207 32 E C 2.202 178.799 176.600 -0.005 0.000 1.032 32 E CA 2.052 58.447 56.400 -0.008 0.000 0.839 32 E CB -0.217 29.477 29.700 -0.009 0.000 0.758 32 E HN 0.538 nan 8.360 nan 0.000 0.457 33 Q N 0.332 120.130 119.800 -0.004 0.000 2.020 33 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 33 Q C 2.507 178.507 176.000 -0.000 0.000 0.982 33 Q CA 1.602 57.404 55.803 -0.001 0.000 0.838 33 Q CB -0.214 28.525 28.738 0.001 0.000 0.899 33 Q HN 0.157 nan 8.270 nan 0.000 0.423 34 V N 1.446 121.361 119.914 0.001 0.000 2.237 34 V HA -0.276 3.844 4.120 -0.000 0.000 0.245 34 V C 2.719 178.811 176.094 -0.003 0.000 1.046 34 V CA 2.306 64.607 62.300 0.001 0.000 1.007 34 V CB -1.391 30.434 31.823 0.005 0.000 0.638 34 V HN 0.619 nan 8.190 nan 0.000 0.445 35 T N -1.586 112.966 114.554 -0.005 0.000 2.699 35 T HA -0.318 4.032 4.350 -0.000 0.000 0.268 35 T C 1.751 176.447 174.700 -0.007 0.000 1.036 35 T CA 1.810 63.906 62.100 -0.007 0.000 1.147 35 T CB -0.572 68.291 68.868 -0.008 0.000 0.862 35 T HN 0.490 nan 8.240 nan 0.000 0.446 36 D N 1.339 121.736 120.400 -0.005 0.000 2.092 36 D HA -0.107 4.533 4.640 -0.000 0.000 0.193 36 D C 2.266 178.563 176.300 -0.005 0.000 0.994 36 D CA 1.293 55.290 54.000 -0.005 0.000 0.828 36 D CB -0.466 40.332 40.800 -0.003 0.000 0.963 36 D HN 0.351 nan 8.370 nan 0.000 0.450 37 V N 1.316 121.227 119.914 -0.004 0.000 2.332 37 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 37 V C 2.764 178.853 176.094 -0.008 0.000 1.055 37 V CA 1.166 63.463 62.300 -0.004 0.000 1.038 37 V CB -0.512 31.310 31.823 -0.001 0.000 0.651 37 V HN 0.306 nan 8.190 nan 0.000 0.450 38 L N -0.388 120.829 121.223 -0.011 0.000 2.201 38 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 38 L C 2.468 179.328 176.870 -0.017 0.000 1.105 38 L CA 1.508 56.337 54.840 -0.017 0.000 0.775 38 L CB -0.636 41.410 42.059 -0.022 0.000 0.913 38 L HN 0.427 nan 8.230 nan 0.000 0.440 39 E N 0.455 120.647 120.200 -0.013 0.000 2.208 39 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 39 E C 1.494 178.087 176.600 -0.011 0.000 0.988 39 E CA 0.839 57.232 56.400 -0.012 0.000 0.828 39 E CB 0.286 29.980 29.700 -0.009 0.000 0.763 39 E HN 0.546 nan 8.360 nan 0.000 0.478 40 N N -0.262 118.432 118.700 -0.010 0.000 2.322 40 N HA 0.079 4.819 4.740 -0.000 0.000 0.181 40 N C 0.073 175.577 175.510 -0.009 0.000 1.088 40 N CA 0.292 53.337 53.050 -0.008 0.000 0.885 40 N CB 0.650 39.133 38.487 -0.006 0.000 1.013 40 N HN -0.054 nan 8.380 nan 0.000 0.472 41 R N -0.170 120.323 120.500 -0.012 0.000 2.837 41 R HA 0.613 4.953 4.340 -0.000 0.000 0.271 41 R C -1.043 175.245 176.300 -0.019 0.000 0.993 41 R CA -0.729 55.363 56.100 -0.013 0.000 0.931 41 R CB 1.826 32.120 30.300 -0.009 0.000 1.206 41 R HN -0.044 nan 8.270 nan 0.000 0.474 42 A N 3.383 126.191 122.820 -0.021 0.000 2.666 42 A HA 0.269 4.589 4.320 -0.000 0.000 0.301 42 A C -0.287 177.274 177.584 -0.038 0.000 1.470 42 A CA -0.011 52.007 52.037 -0.031 0.000 1.159 42 A CB -0.364 18.619 19.000 -0.028 0.000 1.116 42 A HN 0.334 nan 8.150 nan 0.000 0.548 43 I N 2.780 123.321 120.570 -0.049 0.000 2.330 43 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 43 I C 1.169 177.216 176.117 -0.116 0.000 1.001 43 I CA -0.004 61.261 61.300 -0.058 0.000 1.193 43 I CB 1.280 39.258 38.000 -0.038 0.000 1.345 43 I HN 0.841 nan 8.210 nan 0.000 0.461 44 R N 4.336 124.721 120.500 -0.191 0.000 2.175 44 R HA 0.150 4.490 4.340 -0.000 0.000 0.202 44 R C -0.035 175.924 176.300 -0.569 0.000 1.018 44 R CA 0.517 56.372 56.100 -0.409 0.000 1.029 44 R CB 0.550 30.515 30.300 -0.558 0.000 0.959 44 R HN 0.580 nan 8.270 nan 0.000 0.480 45 H N -0.941 118.109 119.070 -0.033 0.000 2.865 45 H HA 0.410 4.965 4.556 -0.000 0.000 0.372 45 H C -0.779 174.535 175.328 -0.023 0.000 1.173 45 H CA -0.691 55.337 56.048 -0.034 0.000 1.147 45 H CB 2.114 31.863 29.762 -0.023 0.000 1.805 45 H HN -0.032 nan 8.280 nan 0.000 0.553 46 I N 1.690 122.331 120.570 0.118 0.000 2.582 46 I HA 0.221 4.391 4.170 -0.000 0.000 0.292 46 I C -0.699 175.459 176.117 0.068 0.000 1.066 46 I CA -0.924 60.417 61.300 0.068 0.000 1.053 46 I CB 2.666 40.688 38.000 0.038 0.000 1.241 46 I HN 0.120 nan 8.210 nan 0.000 0.421 47 V N 6.623 126.572 119.914 0.058 0.000 2.407 47 V HA 0.335 4.455 4.120 -0.000 0.000 0.291 47 V C -0.579 175.550 176.094 0.058 0.000 1.018 47 V CA -0.585 61.749 62.300 0.056 0.000 0.842 47 V CB 1.966 33.815 31.823 0.044 0.000 0.996 47 V HN 0.364 nan 8.190 nan 0.000 0.426 48 L N 5.397 126.664 121.223 0.072 0.000 2.262 48 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 48 L C 0.164 177.079 176.870 0.074 0.000 1.035 48 L CA 0.128 55.013 54.840 0.075 0.000 0.820 48 L CB 1.019 43.135 42.059 0.094 0.000 1.204 48 L HN 0.585 nan 8.230 nan 0.000 0.424 49 N N 5.408 124.143 118.700 0.058 0.000 2.439 49 N HA 0.148 4.888 4.740 -0.000 0.000 0.243 49 N C 0.226 175.764 175.510 0.045 0.000 1.088 49 N CA -0.097 52.983 53.050 0.050 0.000 0.940 49 N CB 0.659 39.170 38.487 0.041 0.000 1.180 49 N HN 0.700 nan 8.380 nan 0.000 0.505 50 L N 2.439 123.687 121.223 0.042 0.000 2.653 50 L HA 0.199 4.539 4.340 -0.000 0.000 0.232 50 L C 2.121 178.999 176.870 0.013 0.000 1.169 50 L CA -0.199 54.658 54.840 0.029 0.000 0.951 50 L CB -0.161 41.908 42.059 0.016 0.000 1.181 50 L HN 0.523 nan 8.230 nan 0.000 0.460 51 G N 0.217 109.028 108.800 0.018 0.000 2.513 51 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 51 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 51 G C 1.244 176.153 174.900 0.015 0.000 1.160 51 G CA 0.553 45.661 45.100 0.014 0.000 0.767 51 G HN 0.469 nan 8.290 nan 0.000 0.571 52 Q N -0.531 119.282 119.800 0.022 0.000 2.237 52 Q HA 0.377 4.717 4.340 -0.000 0.000 0.252 52 Q C -0.711 175.310 176.000 0.035 0.000 0.877 52 Q CA -0.503 55.315 55.803 0.026 0.000 1.011 52 Q CB 0.493 29.248 28.738 0.028 0.000 1.118 52 Q HN 0.254 nan 8.270 nan 0.000 0.458 53 L N 1.224 122.465 121.223 0.030 0.000 2.261 53 L HA 0.143 4.483 4.340 -0.000 0.000 0.289 53 L C 0.996 177.895 176.870 0.050 0.000 1.059 53 L CA 0.312 55.177 54.840 0.042 0.000 0.816 53 L CB 1.165 43.239 42.059 0.024 0.000 1.191 53 L HN 0.079 nan 8.230 nan 0.000 0.431 54 T N 1.443 116.051 114.554 0.090 0.000 3.206 54 T HA 0.320 4.670 4.350 -0.000 0.000 0.253 54 T C -0.107 174.731 174.700 0.229 0.000 1.042 54 T CA -0.250 61.919 62.100 0.115 0.000 0.931 54 T CB -0.512 68.416 68.868 0.100 0.000 1.029 54 T HN 0.312 nan 8.240 nan 0.000 0.564 55 F N 0.401 120.360 119.950 0.016 0.000 2.625 55 F HA 0.436 4.963 4.527 0.000 0.000 0.311 55 F C -2.090 173.732 175.800 0.036 0.000 0.999 55 F CA -1.257 56.757 58.000 0.023 0.000 1.056 55 F CB 0.854 39.871 39.000 0.028 0.000 1.311 55 F HN 0.194 nan 8.300 nan 0.000 0.548 56 M N 6.227 125.301 119.600 -0.876 0.000 2.378 56 M HA 0.541 5.021 4.480 -0.000 0.000 0.289 56 M C -2.066 173.770 176.300 -0.773 0.000 1.136 56 M CA -0.180 54.739 55.300 -0.635 0.000 0.917 56 M CB 1.903 34.372 32.600 -0.218 0.000 1.669 56 M HN 0.707 nan 8.290 nan 0.000 0.461 57 D N 1.204 121.322 120.400 -0.469 0.000 2.687 57 D HA 0.358 4.998 4.640 -0.000 0.000 0.264 57 D C 0.423 176.690 176.300 -0.056 0.000 1.091 57 D CA -0.509 53.360 54.000 -0.219 0.000 1.123 57 D CB 1.012 41.796 40.800 -0.028 0.000 1.407 57 D HN 0.483 nan 8.370 nan 0.000 0.591 58 S N -0.961 114.737 115.700 -0.002 0.000 2.440 58 S HA -0.161 4.309 4.470 -0.000 0.000 0.238 58 S C 1.286 175.890 174.600 0.006 0.000 1.010 58 S CA 1.447 59.652 58.200 0.008 0.000 0.972 58 S CB -0.797 62.415 63.200 0.021 0.000 0.774 58 S HN 0.417 nan 8.310 nan 0.000 0.501 59 S N 0.080 115.798 115.700 0.031 0.000 2.607 59 S HA 0.192 4.662 4.470 -0.000 0.000 0.224 59 S C 1.548 176.152 174.600 0.007 0.000 0.969 59 S CA 0.539 58.749 58.200 0.017 0.000 0.927 59 S CB -0.023 63.231 63.200 0.090 0.000 0.772 59 S HN 0.698 nan 8.310 nan 0.000 0.533 60 G N 0.980 109.784 108.800 0.006 0.000 2.724 60 G HA2 0.178 4.138 3.960 -0.000 0.000 0.205 60 G HA3 0.178 4.138 3.960 -0.000 0.000 0.205 60 G C 1.145 176.048 174.900 0.005 0.000 1.112 60 G CA -0.215 44.892 45.100 0.012 0.000 0.793 60 G HN 0.398 nan 8.290 nan 0.000 0.526 61 L N 1.170 122.386 121.223 -0.011 0.000 2.017 61 L HA 0.018 4.358 4.340 -0.000 0.000 0.208 61 L C 3.121 179.949 176.870 -0.070 0.000 1.073 61 L CA 1.318 56.121 54.840 -0.062 0.000 0.745 61 L CB -0.865 41.150 42.059 -0.073 0.000 0.894 61 L HN 0.279 nan 8.230 nan 0.000 0.432 62 G N -0.219 108.550 108.800 -0.051 0.000 2.469 62 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 62 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 62 G C 1.688 176.566 174.900 -0.035 0.000 1.150 62 G CA 1.096 46.166 45.100 -0.049 0.000 0.763 62 G HN 0.244 nan 8.290 nan 0.000 0.561 63 V N 0.596 120.494 119.914 -0.026 0.000 2.594 63 V HA -0.058 4.062 4.120 -0.000 0.000 0.253 63 V C 2.590 178.685 176.094 0.001 0.000 1.069 63 V CA 1.512 63.805 62.300 -0.013 0.000 1.082 63 V CB -0.236 31.584 31.823 -0.005 0.000 0.680 63 V HN 0.463 nan 8.190 nan 0.000 0.469 64 I N -0.754 119.813 120.570 -0.005 0.000 2.206 64 I HA -0.124 4.046 4.170 -0.000 0.000 0.239 64 I C 2.307 178.440 176.117 0.026 0.000 1.078 64 I CA 1.503 62.805 61.300 0.005 0.000 1.367 64 I CB -0.407 37.566 38.000 -0.045 0.000 1.078 64 I HN 0.376 nan 8.210 nan 0.000 0.413 65 L N 1.418 122.625 121.223 -0.026 0.000 2.127 65 L HA -0.095 4.245 4.340 -0.000 0.000 0.211 65 L C 2.213 179.122 176.870 0.064 0.000 1.089 65 L CA 2.102 56.936 54.840 -0.009 0.000 0.757 65 L CB -1.290 40.707 42.059 -0.104 0.000 0.899 65 L HN 0.209 nan 8.230 nan 0.000 0.434 66 G N -0.908 107.906 108.800 0.024 0.000 2.459 66 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.217 66 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.217 66 G C 1.693 176.616 174.900 0.039 0.000 1.183 66 G CA 0.784 45.898 45.100 0.023 0.000 0.776 66 G HN 0.295 nan 8.290 nan 0.000 0.552 67 R N -0.612 119.913 120.500 0.041 0.000 2.092 67 R HA -0.000 4.340 4.340 -0.000 0.000 0.231 67 R C 2.153 178.474 176.300 0.034 0.000 1.119 67 R CA 0.829 56.946 56.100 0.028 0.000 0.970 67 R CB -1.256 29.060 30.300 0.027 0.000 0.864 67 R HN 0.557 nan 8.270 nan 0.000 0.440 68 Y N 1.293 121.571 120.300 -0.036 0.000 2.151 68 Y HA -0.302 4.247 4.550 -0.000 0.000 0.284 68 Y C 1.511 177.390 175.900 -0.035 0.000 1.166 68 Y CA 1.935 60.012 58.100 -0.039 0.000 1.163 68 Y CB 0.085 38.509 38.460 -0.060 0.000 0.974 68 Y HN -0.009 nan 8.280 nan 0.000 0.511 69 K N -0.413 120.077 120.400 0.150 0.000 2.296 69 K HA -0.120 4.200 4.320 -0.000 0.000 0.200 69 K C 2.059 178.647 176.600 -0.021 0.000 1.048 69 K CA 1.022 57.355 56.287 0.075 0.000 0.966 69 K CB -0.076 32.475 32.500 0.086 0.000 0.754 69 K HN 0.510 nan 8.250 nan 0.000 0.466 70 Q N 0.361 120.143 119.800 -0.030 0.000 2.083 70 Q HA -0.057 4.283 4.340 -0.000 0.000 0.198 70 Q C 1.970 177.921 176.000 -0.083 0.000 0.969 70 Q CA 0.870 56.645 55.803 -0.046 0.000 0.838 70 Q CB 0.173 28.892 28.738 -0.032 0.000 0.900 70 Q HN 0.230 nan 8.270 nan 0.000 0.436 71 I N 0.943 121.438 120.570 -0.124 0.000 2.500 71 I HA -0.198 3.972 4.170 -0.000 0.000 0.252 71 I C 2.268 178.273 176.117 -0.187 0.000 1.142 71 I CA 1.149 62.354 61.300 -0.159 0.000 1.451 71 I CB -0.778 37.120 38.000 -0.171 0.000 1.093 71 I HN 0.211 nan 8.210 nan 0.000 0.430 72 K N 1.303 121.564 120.400 -0.232 0.000 2.152 72 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 72 K C 1.633 178.168 176.600 -0.109 0.000 1.048 72 K CA 1.375 57.544 56.287 -0.197 0.000 0.933 72 K CB 0.034 32.428 32.500 -0.176 0.000 0.721 72 K HN 0.265 nan 8.250 nan 0.000 0.447 73 N N 0.583 119.230 118.700 -0.088 0.000 2.364 73 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 73 N C 1.310 176.780 175.510 -0.065 0.000 1.022 73 N CA 1.493 54.506 53.050 -0.061 0.000 0.883 73 N CB 0.197 38.656 38.487 -0.047 0.000 0.965 73 N HN 0.237 nan 8.380 nan 0.000 0.438 74 V N -3.865 115.997 119.914 -0.087 0.000 3.376 74 V HA 0.515 4.635 4.120 -0.000 0.000 0.313 74 V C 1.105 177.137 176.094 -0.104 0.000 1.393 74 V CA -0.051 62.194 62.300 -0.091 0.000 1.125 74 V CB -0.115 31.645 31.823 -0.105 0.000 1.037 74 V HN 0.156 nan 8.190 nan 0.000 0.440 75 G N -0.086 108.657 108.800 -0.096 0.000 2.221 75 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.265 75 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.265 75 G C 0.422 175.267 174.900 -0.093 0.000 1.041 75 G CA 0.336 45.388 45.100 -0.080 0.000 0.807 75 G HN 1.279 nan 8.290 nan 0.000 0.502 76 G N -1.630 107.081 108.800 -0.148 0.000 2.887 76 G HA2 0.750 4.710 3.960 -0.000 0.000 0.277 76 G HA3 0.750 4.710 3.960 -0.000 0.000 0.277 76 G C -0.334 174.563 174.900 -0.005 0.000 1.346 76 G CA -0.496 44.502 45.100 -0.170 0.000 1.058 76 G HN 0.515 nan 8.290 nan 0.000 0.535 77 Q N -1.159 118.789 119.800 0.247 0.000 2.484 77 Q HA 0.590 4.930 4.340 -0.000 0.000 0.285 77 Q C -0.990 175.052 176.000 0.070 0.000 1.097 77 Q CA -0.774 55.081 55.803 0.086 0.000 0.802 77 Q CB 2.973 31.762 28.738 0.085 0.000 1.444 77 Q HN 0.543 nan 8.270 nan 0.000 0.429 78 M N 1.421 121.019 119.600 -0.004 0.000 2.321 78 M HA 0.588 5.067 4.480 -0.000 0.000 0.315 78 M C -1.940 174.406 176.300 0.076 0.000 1.052 78 M CA -0.714 54.608 55.300 0.036 0.000 0.936 78 M CB 1.581 34.198 32.600 0.028 0.000 1.639 78 M HN 0.444 nan 8.290 nan 0.000 0.433 79 V N 5.134 125.095 119.914 0.077 0.000 2.656 79 V HA 0.641 4.761 4.120 -0.000 0.000 0.307 79 V C -0.679 175.478 176.094 0.103 0.000 1.051 79 V CA -0.763 61.589 62.300 0.087 0.000 0.893 79 V CB 1.959 33.818 31.823 0.058 0.000 0.999 79 V HN 0.733 nan 8.190 nan 0.000 0.426 80 V N 3.069 123.064 119.914 0.133 0.000 2.667 80 V HA 0.733 4.853 4.120 -0.000 0.000 0.308 80 V C -0.033 176.131 176.094 0.117 0.000 1.048 80 V CA -0.445 61.945 62.300 0.149 0.000 0.928 80 V CB 1.816 33.791 31.823 0.254 0.000 1.004 80 V HN 1.183 nan 8.190 nan 0.000 0.444 81 C N 1.408 120.762 119.300 0.090 0.000 3.090 81 C HA 0.913 5.373 4.460 -0.000 0.000 0.305 81 C C 0.662 175.677 174.990 0.041 0.000 1.292 81 C CA -0.530 58.528 59.018 0.067 0.000 1.482 81 C CB 0.869 28.654 27.740 0.075 0.000 1.897 81 C HN 2.386 nan 8.230 nan 0.000 0.469 82 A N 0.416 123.252 122.820 0.027 0.000 2.822 82 A HA -0.071 4.249 4.320 -0.000 0.000 0.287 82 A C -0.060 177.512 177.584 -0.021 0.000 1.479 82 A CA 0.781 52.823 52.037 0.008 0.000 0.779 82 A CB -2.493 16.519 19.000 0.020 0.000 1.022 82 A HN 1.950 nan 8.150 nan 0.000 0.532 83 V N 2.053 121.937 119.914 -0.049 0.000 2.470 83 V HA 0.392 4.512 4.120 -0.000 0.000 0.276 83 V C 1.438 177.451 176.094 -0.135 0.000 1.040 83 V CA 0.259 62.485 62.300 -0.124 0.000 1.008 83 V CB 0.803 32.499 31.823 -0.212 0.000 0.990 83 V HN 1.203 nan 8.190 nan 0.000 0.477 84 S N 6.526 122.147 115.700 -0.132 0.000 2.612 84 S HA 0.189 4.659 4.470 -0.000 0.000 0.253 84 S C -1.601 172.919 174.600 -0.133 0.000 1.346 84 S CA -0.548 57.589 58.200 -0.106 0.000 0.976 84 S CB 0.362 63.514 63.200 -0.080 0.000 0.949 84 S HN 0.549 nan 8.310 nan 0.000 0.584 85 P HA 0.138 nan 4.420 nan 0.000 0.218 85 P C 1.601 178.837 177.300 -0.106 0.000 1.152 85 P CA 1.502 64.546 63.100 -0.094 0.000 0.826 85 P CB -0.297 31.367 31.700 -0.061 0.000 0.790 86 A N -0.142 122.623 122.820 -0.092 0.000 1.835 86 A HA -0.174 4.145 4.320 -0.000 0.000 0.215 86 A C 2.353 179.852 177.584 -0.142 0.000 1.199 86 A CA 2.101 54.085 52.037 -0.087 0.000 0.615 86 A CB -1.781 17.184 19.000 -0.058 0.000 0.838 86 A HN -0.004 nan 8.150 nan 0.000 0.444 87 V N 0.990 120.784 119.914 -0.200 0.000 2.324 87 V HA -0.271 3.849 4.120 -0.000 0.000 0.250 87 V C 2.664 178.415 176.094 -0.572 0.000 1.060 87 V CA 2.342 64.448 62.300 -0.323 0.000 1.042 87 V CB -0.682 30.931 31.823 -0.351 0.000 0.650 87 V HN 0.611 nan 8.190 nan 0.000 0.450 88 K N 0.549 120.653 120.400 -0.494 0.000 2.209 88 K HA -0.189 4.131 4.320 -0.000 0.000 0.204 88 K C 2.264 178.752 176.600 -0.186 0.000 1.048 88 K CA 1.521 57.530 56.287 -0.463 0.000 0.940 88 K CB -0.227 32.114 32.500 -0.266 0.000 0.729 88 K HN 0.443 nan 8.250 nan 0.000 0.451 89 R N 0.427 120.852 120.500 -0.124 0.000 2.115 89 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 89 R C 2.248 178.571 176.300 0.038 0.000 1.100 89 R CA 0.670 56.746 56.100 -0.040 0.000 0.980 89 R CB -0.078 30.195 30.300 -0.045 0.000 0.875 89 R HN 0.160 nan 8.270 nan 0.000 0.445 90 L N -0.131 121.132 121.223 0.067 0.000 2.376 90 L HA -0.045 4.295 4.340 -0.000 0.000 0.219 90 L C 1.653 178.741 176.870 0.364 0.000 1.133 90 L CA 0.819 55.762 54.840 0.171 0.000 0.816 90 L CB -0.194 41.958 42.059 0.155 0.000 0.933 90 L HN 0.246 nan 8.230 nan 0.000 0.449 91 F N -0.054 119.908 119.950 0.020 0.000 2.416 91 F HA -0.108 4.418 4.527 -0.000 0.000 0.296 91 F C 2.090 177.990 175.800 0.168 0.000 1.099 91 F CA -0.025 58.015 58.000 0.067 0.000 1.427 91 F CB 0.153 39.191 39.000 0.064 0.000 1.079 91 F HN 0.151 nan 8.300 nan 0.000 0.536 92 D N 0.200 120.773 120.400 0.287 0.000 2.162 92 D HA -0.124 4.516 4.640 -0.000 0.000 0.205 92 D C 2.153 178.565 176.300 0.187 0.000 0.964 92 D CA 0.708 54.793 54.000 0.142 0.000 0.847 92 D CB -0.376 40.349 40.800 -0.124 0.000 0.988 92 D HN 0.215 nan 8.370 nan 0.000 0.480 93 M N 1.323 120.999 119.600 0.127 0.000 2.115 93 M HA -0.253 4.227 4.480 -0.000 0.000 0.258 93 M C 2.318 178.688 176.300 0.116 0.000 1.071 93 M CA 2.238 57.596 55.300 0.096 0.000 1.100 93 M CB -0.070 32.572 32.600 0.070 0.000 1.292 93 M HN 0.082 nan 8.290 nan 0.000 0.415 94 S N -1.097 114.667 115.700 0.106 0.000 2.343 94 S HA -0.014 4.456 4.470 -0.000 0.000 0.219 94 S C 1.498 176.133 174.600 0.059 0.000 1.033 94 S CA 1.298 59.528 58.200 0.049 0.000 1.014 94 S CB -0.695 62.498 63.200 -0.011 0.000 0.915 94 S HN 0.852 nan 8.310 nan 0.000 0.435 95 G N 0.185 109.052 108.800 0.111 0.000 2.161 95 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.140 95 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.140 95 G C 0.223 174.928 174.900 -0.326 0.000 1.040 95 G CA 0.108 45.179 45.100 -0.047 0.000 0.735 95 G HN 0.581 nan 8.290 nan 0.000 0.496 96 L N 0.954 122.090 121.223 -0.145 0.000 2.478 96 L HA 0.353 4.693 4.340 -0.000 0.000 0.223 96 L C 2.201 178.973 176.870 -0.163 0.000 1.140 96 L CA 1.624 56.306 54.840 -0.263 0.000 0.842 96 L CB -0.584 41.243 42.059 -0.386 0.000 0.953 96 L HN 0.491 nan 8.230 nan 0.000 0.452 97 F N -0.961 118.971 119.950 -0.030 0.000 2.773 97 F HA 0.109 4.635 4.527 -0.000 0.000 0.299 97 F C 0.719 176.522 175.800 0.005 0.000 1.204 97 F CA 0.072 58.090 58.000 0.030 0.000 1.454 97 F CB -0.872 38.160 39.000 0.055 0.000 1.117 97 F HN 0.058 nan 8.300 nan 0.000 0.590 98 K N 0.434 120.555 120.400 -0.465 0.000 3.165 98 K HA 0.411 4.731 4.320 -0.000 0.000 0.206 98 K C 0.030 176.483 176.600 -0.245 0.000 1.123 98 K CA 0.064 56.128 56.287 -0.373 0.000 0.978 98 K CB 0.394 32.549 32.500 -0.575 0.000 0.749 98 K HN 0.375 nan 8.250 nan 0.000 0.454 99 I N -0.412 120.054 120.570 -0.173 0.000 3.888 99 I HA 0.199 4.369 4.170 -0.000 0.000 0.268 99 I C 0.629 176.807 176.117 0.101 0.000 1.118 99 I CA -0.403 60.791 61.300 -0.177 0.000 1.352 99 I CB 0.429 38.124 38.000 -0.509 0.000 1.742 99 I HN 0.080 nan 8.210 nan 0.000 0.415 100 I N -0.220 120.401 120.570 0.085 0.000 3.217 100 I HA 0.543 4.713 4.170 -0.000 0.000 0.308 100 I C -0.485 175.713 176.117 0.134 0.000 1.091 100 I CA -0.831 60.591 61.300 0.204 0.000 1.013 100 I CB 1.527 39.637 38.000 0.184 0.000 1.250 100 I HN -0.007 nan 8.210 nan 0.000 0.496 101 R N 1.698 122.274 120.500 0.127 0.000 2.265 101 R HA 0.574 4.914 4.340 -0.000 0.000 0.328 101 R C -1.230 175.141 176.300 0.118 0.000 0.969 101 R CA -0.681 55.482 56.100 0.105 0.000 0.832 101 R CB 1.835 32.181 30.300 0.077 0.000 1.139 101 R HN 0.445 nan 8.270 nan 0.000 0.457 102 V N 4.213 124.203 119.914 0.126 0.000 2.383 102 V HA 0.212 4.332 4.120 -0.000 0.000 0.275 102 V C 0.279 176.419 176.094 0.078 0.000 1.036 102 V CA -0.292 62.083 62.300 0.126 0.000 0.889 102 V CB 1.215 33.127 31.823 0.148 0.000 0.985 102 V HN 0.687 nan 8.190 nan 0.000 0.459 103 E N 2.772 123.015 120.200 0.072 0.000 2.450 103 E HA 0.683 5.032 4.350 -0.000 0.000 0.248 103 E C 0.807 177.428 176.600 0.034 0.000 0.930 103 E CA -0.338 56.093 56.400 0.052 0.000 0.854 103 E CB 1.799 31.561 29.700 0.102 0.000 1.355 103 E HN 0.470 nan 8.360 nan 0.000 0.402 104 A N -0.168 122.664 122.820 0.019 0.000 2.063 104 A HA 0.097 4.417 4.320 -0.000 0.000 0.211 104 A C 0.032 177.658 177.584 0.071 0.000 1.177 104 A CA 1.418 53.461 52.037 0.010 0.000 0.759 104 A CB -0.163 18.797 19.000 -0.068 0.000 0.857 104 A HN 0.570 nan 8.150 nan 0.000 0.468 105 D N -3.667 116.819 120.400 0.143 0.000 2.665 105 D HA 0.211 4.851 4.640 -0.000 0.000 0.287 105 D C 0.263 176.637 176.300 0.123 0.000 1.266 105 D CA -0.221 53.857 54.000 0.129 0.000 0.830 105 D CB 0.196 41.083 40.800 0.145 0.000 1.356 105 D HN -0.073 nan 8.370 nan 0.000 0.437 106 E N -1.036 119.209 120.200 0.075 0.000 2.130 106 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 106 E C 1.389 178.005 176.600 0.026 0.000 0.998 106 E CA 1.507 57.936 56.400 0.048 0.000 0.806 106 E CB 0.133 29.850 29.700 0.029 0.000 0.738 106 E HN 0.360 nan 8.360 nan 0.000 0.459 107 Q N -0.513 119.289 119.800 0.002 0.000 2.079 107 Q HA -0.127 4.213 4.340 -0.000 0.000 0.200 107 Q C 1.995 177.896 176.000 -0.166 0.000 0.974 107 Q CA 1.215 56.953 55.803 -0.108 0.000 0.840 107 Q CB -0.377 28.247 28.738 -0.190 0.000 0.898 107 Q HN 0.392 nan 8.270 nan 0.000 0.430 108 F N 0.611 120.560 119.950 -0.002 0.000 2.407 108 F HA -0.036 4.491 4.527 -0.000 0.000 0.299 108 F C 2.207 178.003 175.800 -0.006 0.000 1.097 108 F CA 0.580 58.578 58.000 -0.003 0.000 1.422 108 F CB -0.176 38.825 39.000 0.001 0.000 1.067 108 F HN 0.046 nan 8.300 nan 0.000 0.539 109 A N 0.326 123.231 122.820 0.141 0.000 1.841 109 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 109 A C 2.135 179.731 177.584 0.020 0.000 1.195 109 A CA 1.160 53.244 52.037 0.079 0.000 0.611 109 A CB -1.052 17.988 19.000 0.066 0.000 0.835 109 A HN 0.322 nan 8.150 nan 0.000 0.443 110 L N -0.444 120.776 121.223 -0.006 0.000 2.261 110 L HA -0.240 4.100 4.340 -0.000 0.000 0.216 110 L C 2.851 179.688 176.870 -0.055 0.000 1.114 110 L CA 1.580 56.397 54.840 -0.039 0.000 0.777 110 L CB -0.372 41.661 42.059 -0.043 0.000 0.910 110 L HN 0.625 nan 8.230 nan 0.000 0.440 111 Q N -0.030 119.740 119.800 -0.049 0.000 2.123 111 Q HA -0.156 4.184 4.340 -0.000 0.000 0.199 111 Q C 2.218 178.209 176.000 -0.015 0.000 0.966 111 Q CA 1.310 57.083 55.803 -0.050 0.000 0.845 111 Q CB 0.018 28.712 28.738 -0.075 0.000 0.907 111 Q HN 0.519 nan 8.270 nan 0.000 0.439 112 A N 0.307 123.134 122.820 0.012 0.000 2.172 112 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 112 A C 1.551 179.095 177.584 -0.065 0.000 1.154 112 A CA 0.713 52.752 52.037 0.003 0.000 0.701 112 A CB -0.176 18.843 19.000 0.030 0.000 0.789 112 A HN 0.415 nan 8.150 nan 0.000 0.465 113 L N -1.629 119.527 121.223 -0.112 0.000 2.693 113 L HA 0.287 4.627 4.340 -0.000 0.000 0.235 113 L C 1.384 178.158 176.870 -0.161 0.000 1.127 113 L CA 0.330 55.031 54.840 -0.232 0.000 0.914 113 L CB -0.025 41.833 42.059 -0.336 0.000 1.193 113 L HN 0.460 nan 8.230 nan 0.000 0.502 114 G N 1.249 109.997 108.800 -0.086 0.000 2.221 114 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.265 114 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.265 114 G C 0.089 174.962 174.900 -0.046 0.000 1.041 114 G CA 0.072 45.141 45.100 -0.053 0.000 0.807 114 G HN 0.126 nan 8.290 nan 0.000 0.502 115 V N 0.592 120.474 119.914 -0.054 0.000 2.488 115 V HA 0.617 4.737 4.120 -0.000 0.000 0.277 115 V C 1.144 177.217 176.094 -0.035 0.000 1.046 115 V CA 0.020 62.297 62.300 -0.039 0.000 0.986 115 V CB 0.903 32.702 31.823 -0.040 0.000 0.989 115 V HN 0.963 nan 8.190 nan 0.000 0.475 116 A N 0.000 122.806 122.820 -0.023 0.000 2.254 116 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 116 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 116 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486