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 1th8_1_B 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 0.000 174.633 174.600 0.055 0.000 1.055 2 S CA 0.000 58.232 58.200 0.054 0.000 1.107 2 S CB 0.000 63.249 63.200 0.081 0.000 0.593 3 L N 2.632 123.880 121.223 0.041 0.000 2.504 3 L HA 0.883 5.223 4.340 -0.000 0.000 0.265 3 L C -0.683 176.201 176.870 0.023 0.000 0.975 3 L CA 0.005 54.867 54.840 0.037 0.000 0.864 3 L CB 1.212 43.293 42.059 0.036 0.000 1.212 3 L HN 0.191 nan 8.230 nan 0.000 0.416 4 A N 5.994 128.829 122.820 0.025 0.000 2.309 4 A HA 0.805 5.125 4.320 -0.000 0.000 0.298 4 A C -0.575 177.020 177.584 0.018 0.000 1.165 4 A CA -0.344 51.703 52.037 0.018 0.000 0.821 4 A CB 0.352 19.363 19.000 0.018 0.000 1.102 4 A HN 0.669 nan 8.150 nan 0.000 0.500 5 I N 2.134 122.712 120.570 0.013 0.000 2.382 5 I HA 0.264 4.434 4.170 -0.000 0.000 0.286 5 I C -1.007 175.118 176.117 0.012 0.000 1.002 5 I CA -0.387 60.922 61.300 0.014 0.000 1.135 5 I CB 1.918 39.925 38.000 0.011 0.000 1.288 5 I HN 0.674 nan 8.210 nan 0.000 0.448 6 D N 7.867 128.276 120.400 0.014 0.000 2.440 6 D HA 0.527 5.167 4.640 -0.000 0.000 0.239 6 D C -1.000 175.308 176.300 0.014 0.000 1.084 6 D CA -0.180 53.828 54.000 0.012 0.000 0.843 6 D CB 1.023 41.830 40.800 0.012 0.000 1.097 6 D HN 0.312 nan 8.370 nan 0.000 0.531 7 L N 2.718 123.949 121.223 0.012 0.000 2.334 7 L HA 0.681 5.021 4.340 -0.000 0.000 0.272 7 L C 0.047 176.925 176.870 0.012 0.000 1.020 7 L CA -0.875 53.974 54.840 0.014 0.000 0.812 7 L CB 1.758 43.825 42.059 0.013 0.000 1.264 7 L HN 0.441 nan 8.230 nan 0.000 0.439 8 E N 1.037 121.246 120.200 0.014 0.000 2.381 8 E HA 0.433 4.782 4.350 -0.000 0.000 0.286 8 E C -2.083 174.526 176.600 0.016 0.000 0.960 8 E CA -0.558 55.849 56.400 0.012 0.000 0.793 8 E CB 2.622 32.328 29.700 0.010 0.000 1.225 8 E HN 0.287 nan 8.360 nan 0.000 0.420 9 V N 4.016 123.938 119.914 0.014 0.000 2.435 9 V HA 0.467 4.587 4.120 -0.000 0.000 0.290 9 V C -0.377 175.727 176.094 0.016 0.000 1.030 9 V CA -0.608 61.702 62.300 0.016 0.000 0.881 9 V CB 1.662 33.492 31.823 0.012 0.000 0.983 9 V HN 0.563 nan 8.190 nan 0.000 0.445 10 K N 4.785 125.198 120.400 0.022 0.000 2.621 10 K HA 0.524 4.844 4.320 -0.000 0.000 0.233 10 K C -0.201 176.416 176.600 0.029 0.000 0.972 10 K CA -0.421 55.879 56.287 0.021 0.000 0.988 10 K CB 1.477 33.989 32.500 0.019 0.000 1.187 10 K HN 0.875 nan 8.250 nan 0.000 0.471 11 Q N 0.144 119.958 119.800 0.023 0.000 1.436 11 Q HA -0.243 4.097 4.340 -0.000 0.000 0.307 11 Q C 0.066 176.082 176.000 0.026 0.000 0.896 11 Q CA 1.880 57.699 55.803 0.026 0.000 0.875 11 Q CB -0.950 27.810 28.738 0.037 0.000 3.286 11 Q HN 0.840 nan 8.270 nan 0.000 0.550 12 D N 1.103 121.527 120.400 0.041 0.000 2.358 12 D HA 0.247 4.887 4.640 -0.000 0.000 0.224 12 D C -0.136 176.188 176.300 0.040 0.000 1.123 12 D CA 0.248 54.257 54.000 0.014 0.000 0.833 12 D CB 0.246 41.031 40.800 -0.025 0.000 0.946 12 D HN 0.087 nan 8.370 nan 0.000 0.505 13 V N 1.296 121.259 119.914 0.082 0.000 2.417 13 V HA 0.291 4.411 4.120 -0.000 0.000 0.291 13 V C -0.408 175.724 176.094 0.063 0.000 1.024 13 V CA -1.104 61.261 62.300 0.109 0.000 0.861 13 V CB 1.785 33.681 31.823 0.123 0.000 0.985 13 V HN 0.115 nan 8.190 nan 0.000 0.436 14 L N 6.966 128.225 121.223 0.060 0.000 2.257 14 L HA 0.585 4.925 4.340 -0.000 0.000 0.290 14 L C -0.367 176.531 176.870 0.047 0.000 1.044 14 L CA 0.249 55.114 54.840 0.042 0.000 0.810 14 L CB 0.776 42.855 42.059 0.034 0.000 1.193 14 L HN 0.528 nan 8.230 nan 0.000 0.425 15 I N 6.194 126.786 120.570 0.036 0.000 2.304 15 I HA 0.288 4.458 4.170 -0.000 0.000 0.291 15 I C -0.596 175.539 176.117 0.030 0.000 1.018 15 I CA -0.665 60.656 61.300 0.034 0.000 1.260 15 I CB 1.288 39.303 38.000 0.025 0.000 1.390 15 I HN 0.269 nan 8.210 nan 0.000 0.475 16 V N 7.422 127.357 119.914 0.034 0.000 2.328 16 V HA 0.396 4.516 4.120 -0.000 0.000 0.278 16 V C 0.155 176.267 176.094 0.029 0.000 1.021 16 V CA -0.693 61.626 62.300 0.032 0.000 0.838 16 V CB 1.017 32.864 31.823 0.040 0.000 0.999 16 V HN 0.658 nan 8.190 nan 0.000 0.447 17 R N 5.623 126.137 120.500 0.024 0.000 2.246 17 R HA 0.642 4.982 4.340 -0.000 0.000 0.332 17 R C -1.154 175.159 176.300 0.023 0.000 0.974 17 R CA -0.528 55.585 56.100 0.022 0.000 0.837 17 R CB 1.534 31.844 30.300 0.017 0.000 1.145 17 R HN 0.576 nan 8.270 nan 0.000 0.467 18 L N 1.412 122.651 121.223 0.026 0.000 2.317 18 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 18 L C 0.189 177.077 176.870 0.030 0.000 1.024 18 L CA -0.628 54.230 54.840 0.030 0.000 0.810 18 L CB 1.953 44.034 42.059 0.036 0.000 1.240 18 L HN 0.499 nan 8.230 nan 0.000 0.427 19 S N 1.353 117.072 115.700 0.033 0.000 2.594 19 S HA 0.874 5.344 4.470 -0.000 0.000 0.296 19 S C -0.120 174.506 174.600 0.045 0.000 1.124 19 S CA 0.362 58.583 58.200 0.035 0.000 1.011 19 S CB 1.478 64.694 63.200 0.027 0.000 1.016 19 S HN 1.077 nan 8.310 nan 0.000 0.485 20 G N 4.108 112.941 108.800 0.056 0.000 2.408 20 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.204 20 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.204 20 G C -1.451 173.515 174.900 0.109 0.000 1.186 20 G CA -0.506 44.636 45.100 0.070 0.000 1.139 20 G HN 0.747 nan 8.290 nan 0.000 0.563 21 E N -0.308 119.971 120.200 0.130 0.000 2.199 21 E HA 0.581 4.931 4.350 -0.000 0.000 0.269 21 E C -1.217 175.506 176.600 0.205 0.000 0.899 21 E CA -0.844 55.690 56.400 0.223 0.000 0.772 21 E CB 2.732 32.563 29.700 0.218 0.000 1.155 21 E HN 0.522 nan 8.360 nan 0.000 0.408 22 L N 3.830 125.193 121.223 0.233 0.000 2.316 22 L HA 0.359 4.699 4.340 -0.000 0.000 0.280 22 L C -1.331 175.664 176.870 0.208 0.000 1.006 22 L CA -0.105 54.831 54.840 0.161 0.000 0.836 22 L CB 0.530 42.643 42.059 0.089 0.000 1.221 22 L HN 0.574 nan 8.230 nan 0.000 0.418 23 D N 0.492 121.019 120.400 0.211 0.000 2.798 23 D HA 0.166 4.806 4.640 -0.000 0.000 0.308 23 D C 0.843 177.261 176.300 0.196 0.000 1.187 23 D CA -0.321 53.825 54.000 0.244 0.000 1.033 23 D CB 0.189 41.180 40.800 0.318 0.000 1.445 23 D HN 0.495 nan 8.370 nan 0.000 0.550 24 H N -0.904 118.244 119.070 0.130 0.000 2.390 24 H HA -0.247 4.309 4.556 -0.000 0.000 0.298 24 H C 1.426 176.821 175.328 0.112 0.000 1.106 24 H CA 2.254 58.362 56.048 0.100 0.000 1.297 24 H CB 0.065 29.882 29.762 0.092 0.000 1.375 24 H HN 0.576 nan 8.280 nan 0.000 0.509 25 H N 0.552 119.472 119.070 -0.250 0.000 2.321 25 H HA -0.099 4.457 4.556 -0.000 0.000 0.300 25 H C 2.362 177.601 175.328 -0.147 0.000 1.087 25 H CA 2.825 58.699 56.048 -0.290 0.000 1.319 25 H CB -0.336 29.347 29.762 -0.132 0.000 1.379 25 H HN 0.496 nan 8.280 nan 0.000 0.501 26 T N -2.970 111.512 114.554 -0.120 0.000 3.065 26 T HA 0.267 4.617 4.350 -0.000 0.000 0.252 26 T C 2.118 176.774 174.700 -0.074 0.000 1.099 26 T CA 0.395 62.414 62.100 -0.135 0.000 1.063 26 T CB -0.306 68.558 68.868 -0.007 0.000 0.948 26 T HN 0.370 nan 8.240 nan 0.000 0.506 27 A N 1.771 124.575 122.820 -0.027 0.000 1.972 27 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 27 A C 2.299 179.878 177.584 -0.008 0.000 1.169 27 A CA 1.772 53.816 52.037 0.011 0.000 0.635 27 A CB -0.718 18.319 19.000 0.061 0.000 0.810 27 A HN 0.504 nan 8.150 nan 0.000 0.446 28 E N 0.488 120.661 120.200 -0.045 0.000 2.058 28 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 28 E C 1.880 178.458 176.600 -0.037 0.000 0.997 28 E CA 1.812 58.191 56.400 -0.036 0.000 0.801 28 E CB -0.312 29.350 29.700 -0.063 0.000 0.746 28 E HN 0.535 nan 8.360 nan 0.000 0.450 29 E N -0.346 119.816 120.200 -0.063 0.000 2.153 29 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 29 E C 1.919 178.507 176.600 -0.020 0.000 0.988 29 E CA 0.848 57.221 56.400 -0.045 0.000 0.811 29 E CB -0.460 29.204 29.700 -0.060 0.000 0.746 29 E HN 0.333 nan 8.360 nan 0.000 0.466 30 L N 0.599 121.814 121.223 -0.013 0.000 2.044 30 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 30 L C 2.453 179.329 176.870 0.011 0.000 1.075 30 L CA 1.902 56.745 54.840 0.005 0.000 0.747 30 L CB -0.629 41.439 42.059 0.016 0.000 0.903 30 L HN 0.059 nan 8.230 nan 0.000 0.435 31 R N -0.328 120.179 120.500 0.012 0.000 2.096 31 R HA -0.211 4.129 4.340 -0.000 0.000 0.240 31 R C 2.141 178.447 176.300 0.011 0.000 1.139 31 R CA 2.178 58.288 56.100 0.017 0.000 0.952 31 R CB -0.274 30.038 30.300 0.020 0.000 0.854 31 R HN 0.561 nan 8.270 nan 0.000 0.436 32 E N 0.097 120.299 120.200 0.004 0.000 2.031 32 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 32 E C 2.275 178.876 176.600 0.002 0.000 0.994 32 E CA 1.481 57.882 56.400 0.002 0.000 0.800 32 E CB -0.126 29.571 29.700 -0.004 0.000 0.752 32 E HN 0.486 nan 8.360 nan 0.000 0.447 33 Q N 0.387 120.188 119.800 0.001 0.000 2.061 33 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 33 Q C 2.420 178.425 176.000 0.007 0.000 0.984 33 Q CA 1.496 57.301 55.803 0.003 0.000 0.846 33 Q CB -0.073 28.667 28.738 0.003 0.000 0.902 33 Q HN 0.148 nan 8.270 nan 0.000 0.421 34 V N 0.874 120.795 119.914 0.011 0.000 2.307 34 V HA -0.252 3.868 4.120 -0.000 0.000 0.245 34 V C 2.610 178.710 176.094 0.011 0.000 1.045 34 V CA 2.148 64.457 62.300 0.015 0.000 1.024 34 V CB -1.105 30.731 31.823 0.022 0.000 0.651 34 V HN 0.628 nan 8.190 nan 0.000 0.449 35 T N -2.742 111.818 114.554 0.010 0.000 2.881 35 T HA -0.231 4.119 4.350 -0.000 0.000 0.270 35 T C 1.587 176.289 174.700 0.002 0.000 1.068 35 T CA 1.577 63.681 62.100 0.006 0.000 1.131 35 T CB -0.409 68.463 68.868 0.006 0.000 0.871 35 T HN 0.408 nan 8.240 nan 0.000 0.479 36 D N 1.004 121.406 120.400 0.003 0.000 2.097 36 D HA -0.033 4.606 4.640 -0.000 0.000 0.197 36 D C 2.339 178.639 176.300 0.000 0.000 0.984 36 D CA 0.907 54.908 54.000 0.001 0.000 0.826 36 D CB -0.246 40.554 40.800 0.001 0.000 0.973 36 D HN 0.304 nan 8.370 nan 0.000 0.460 37 V N 1.506 121.422 119.914 0.002 0.000 2.295 37 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 37 V C 2.657 178.749 176.094 -0.002 0.000 1.049 37 V CA 1.092 63.392 62.300 0.002 0.000 1.024 37 V CB -0.437 31.390 31.823 0.005 0.000 0.648 37 V HN 0.237 nan 8.190 nan 0.000 0.447 38 L N -0.457 120.764 121.223 -0.003 0.000 2.265 38 L HA -0.183 4.157 4.340 -0.000 0.000 0.215 38 L C 2.457 179.320 176.870 -0.012 0.000 1.117 38 L CA 1.467 56.301 54.840 -0.009 0.000 0.782 38 L CB -0.537 41.517 42.059 -0.009 0.000 0.914 38 L HN 0.466 nan 8.230 nan 0.000 0.441 39 E N 0.055 120.250 120.200 -0.008 0.000 2.122 39 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 39 E C 0.744 177.339 176.600 -0.009 0.000 0.977 39 E CA 0.640 57.035 56.400 -0.009 0.000 0.820 39 E CB 0.137 29.833 29.700 -0.006 0.000 0.770 39 E HN 0.443 nan 8.360 nan 0.000 0.462 40 N N 0.468 119.164 118.700 -0.007 0.000 2.320 40 N HA 0.181 4.921 4.740 -0.000 0.000 0.237 40 N C -0.844 174.662 175.510 -0.007 0.000 1.129 40 N CA 0.104 53.151 53.050 -0.006 0.000 0.854 40 N CB 0.661 39.145 38.487 -0.004 0.000 1.083 40 N HN -0.095 nan 8.380 nan 0.000 0.504 41 R N -0.517 119.977 120.500 -0.010 0.000 2.664 41 R HA 0.507 4.847 4.340 -0.000 0.000 0.266 41 R C -1.397 174.892 176.300 -0.018 0.000 1.046 41 R CA -0.771 55.323 56.100 -0.011 0.000 0.885 41 R CB 1.335 31.630 30.300 -0.007 0.000 1.254 41 R HN 0.054 nan 8.270 nan 0.000 0.465 42 A N 3.810 126.618 122.820 -0.020 0.000 2.922 42 A HA 0.313 4.633 4.320 -0.000 0.000 0.298 42 A C -0.159 177.401 177.584 -0.040 0.000 1.588 42 A CA -0.112 51.907 52.037 -0.030 0.000 1.288 42 A CB -0.406 18.578 19.000 -0.027 0.000 1.130 42 A HN 0.299 nan 8.150 nan 0.000 0.557 43 I N 1.435 121.978 120.570 -0.047 0.000 2.359 43 I HA 0.379 4.549 4.170 -0.000 0.000 0.294 43 I C 1.136 177.185 176.117 -0.114 0.000 0.987 43 I CA -0.027 61.238 61.300 -0.057 0.000 1.225 43 I CB 1.443 39.426 38.000 -0.029 0.000 1.366 43 I HN 0.791 nan 8.210 nan 0.000 0.466 44 R N 3.986 124.361 120.500 -0.209 0.000 2.342 44 R HA 0.184 4.524 4.340 -0.000 0.000 0.204 44 R C -0.153 175.847 176.300 -0.500 0.000 0.882 44 R CA 0.187 56.048 56.100 -0.398 0.000 1.041 44 R CB 0.666 30.616 30.300 -0.582 0.000 1.188 44 R HN 0.606 nan 8.270 nan 0.000 0.598 45 H N -0.612 118.462 119.070 0.005 0.000 2.797 45 H HA 0.427 4.983 4.556 -0.000 0.000 0.372 45 H C -0.834 174.508 175.328 0.023 0.000 1.168 45 H CA -0.685 55.372 56.048 0.016 0.000 1.163 45 H CB 2.079 31.854 29.762 0.021 0.000 1.778 45 H HN -0.023 nan 8.280 nan 0.000 0.551 46 I N 1.700 122.375 120.570 0.174 0.000 2.512 46 I HA 0.151 4.321 4.170 -0.000 0.000 0.287 46 I C -0.623 175.556 176.117 0.103 0.000 1.069 46 I CA -0.762 60.605 61.300 0.112 0.000 1.056 46 I CB 2.395 40.450 38.000 0.092 0.000 1.229 46 I HN 0.094 nan 8.210 nan 0.000 0.429 47 V N 6.968 126.929 119.914 0.079 0.000 2.347 47 V HA 0.312 4.432 4.120 -0.000 0.000 0.280 47 V C -0.372 175.754 176.094 0.054 0.000 1.021 47 V CA -0.573 61.764 62.300 0.061 0.000 0.847 47 V CB 1.773 33.623 31.823 0.046 0.000 0.990 47 V HN 0.364 nan 8.190 nan 0.000 0.444 48 L N 6.024 127.280 121.223 0.054 0.000 2.264 48 L HA 0.486 4.826 4.340 -0.000 0.000 0.287 48 L C 0.149 177.036 176.870 0.027 0.000 1.039 48 L CA 0.088 54.957 54.840 0.049 0.000 0.829 48 L CB 0.868 42.968 42.059 0.070 0.000 1.211 48 L HN 0.582 nan 8.230 nan 0.000 0.427 49 N N 5.273 123.988 118.700 0.024 0.000 2.415 49 N HA 0.157 4.897 4.740 -0.000 0.000 0.246 49 N C 0.027 175.544 175.510 0.011 0.000 1.078 49 N CA -0.002 53.057 53.050 0.014 0.000 0.942 49 N CB 0.613 39.110 38.487 0.017 0.000 1.140 49 N HN 0.698 nan 8.380 nan 0.000 0.501 50 L N 2.458 123.679 121.223 -0.003 0.000 2.741 50 L HA 0.290 4.630 4.340 -0.000 0.000 0.237 50 L C 1.975 178.842 176.870 -0.005 0.000 1.178 50 L CA -0.269 54.568 54.840 -0.005 0.000 0.973 50 L CB 0.257 42.300 42.059 -0.026 0.000 1.255 50 L HN 0.535 nan 8.230 nan 0.000 0.498 51 G N -0.098 108.702 108.800 -0.000 0.000 2.422 51 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 51 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 51 G C 1.363 176.270 174.900 0.010 0.000 1.146 51 G CA 0.441 45.542 45.100 0.003 0.000 0.769 51 G HN 0.294 nan 8.290 nan 0.000 0.547 52 Q N -0.641 119.169 119.800 0.016 0.000 2.280 52 Q HA 0.266 4.606 4.340 -0.000 0.000 0.201 52 Q C 0.166 176.185 176.000 0.032 0.000 0.890 52 Q CA -0.344 55.472 55.803 0.023 0.000 0.947 52 Q CB 0.438 29.189 28.738 0.022 0.000 1.081 52 Q HN 0.404 nan 8.270 nan 0.000 0.502 53 L N 1.920 123.162 121.223 0.032 0.000 2.319 53 L HA 0.105 4.445 4.340 -0.000 0.000 0.280 53 L C 1.148 178.052 176.870 0.058 0.000 1.099 53 L CA 0.482 55.350 54.840 0.047 0.000 0.828 53 L CB 1.173 43.253 42.059 0.036 0.000 1.150 53 L HN 0.069 nan 8.230 nan 0.000 0.442 54 T N 1.659 116.269 114.554 0.094 0.000 3.022 54 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 54 T C 0.080 174.905 174.700 0.207 0.000 1.060 54 T CA 0.003 62.173 62.100 0.117 0.000 1.013 54 T CB -0.154 68.778 68.868 0.107 0.000 0.982 54 T HN 0.318 nan 8.240 nan 0.000 0.508 55 F N 0.450 120.418 119.950 0.031 0.000 2.665 55 F HA 0.682 5.209 4.527 -0.000 0.000 0.308 55 F C -1.832 173.997 175.800 0.048 0.000 1.112 55 F CA -1.381 56.642 58.000 0.037 0.000 0.972 55 F CB 2.113 41.134 39.000 0.035 0.000 1.295 55 F HN 0.061 nan 8.300 nan 0.000 0.440 56 M N 5.426 124.375 119.600 -1.084 0.000 2.365 56 M HA 0.314 4.794 4.480 -0.000 0.000 0.288 56 M C -2.246 173.546 176.300 -0.846 0.000 1.152 56 M CA -0.341 54.553 55.300 -0.675 0.000 0.948 56 M CB 1.874 34.335 32.600 -0.232 0.000 1.729 56 M HN 0.806 nan 8.290 nan 0.000 0.487 57 D N 1.453 121.607 120.400 -0.410 0.000 2.712 57 D HA 0.419 5.059 4.640 -0.000 0.000 0.252 57 D C 0.748 177.012 176.300 -0.061 0.000 1.123 57 D CA 0.044 53.937 54.000 -0.178 0.000 1.109 57 D CB 0.387 41.230 40.800 0.071 0.000 1.313 57 D HN 0.553 nan 8.370 nan 0.000 0.629 58 S N -0.862 114.828 115.700 -0.016 0.000 2.440 58 S HA -0.169 4.301 4.470 -0.000 0.000 0.238 58 S C 1.626 176.226 174.600 -0.000 0.000 1.010 58 S CA 1.327 59.515 58.200 -0.020 0.000 0.972 58 S CB -0.800 62.392 63.200 -0.012 0.000 0.774 58 S HN 0.367 nan 8.310 nan 0.000 0.501 59 S N 1.388 117.113 115.700 0.041 0.000 2.402 59 S HA 0.108 4.578 4.470 -0.000 0.000 0.229 59 S C 2.038 176.670 174.600 0.052 0.000 1.021 59 S CA 0.881 59.122 58.200 0.068 0.000 0.974 59 S CB -0.885 62.401 63.200 0.143 0.000 0.800 59 S HN 0.784 nan 8.310 nan 0.000 0.484 60 G N 1.528 110.348 108.800 0.034 0.000 2.408 60 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.217 60 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.217 60 G C 1.273 176.184 174.900 0.017 0.000 1.150 60 G CA 0.339 45.458 45.100 0.033 0.000 0.776 60 G HN 0.435 nan 8.290 nan 0.000 0.542 61 L N 0.682 121.888 121.223 -0.028 0.000 2.156 61 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 61 L C 3.102 179.933 176.870 -0.066 0.000 1.095 61 L CA 0.827 55.609 54.840 -0.097 0.000 0.770 61 L CB -0.533 41.430 42.059 -0.161 0.000 0.914 61 L HN 0.315 nan 8.230 nan 0.000 0.439 62 G N -0.493 108.292 108.800 -0.026 0.000 2.404 62 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.215 62 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.215 62 G C 1.650 176.559 174.900 0.015 0.000 1.174 62 G CA 0.849 45.944 45.100 -0.007 0.000 0.780 62 G HN 0.189 nan 8.290 nan 0.000 0.537 63 V N 0.750 120.682 119.914 0.031 0.000 2.515 63 V HA -0.053 4.067 4.120 -0.000 0.000 0.250 63 V C 2.680 178.804 176.094 0.051 0.000 1.058 63 V CA 1.436 63.762 62.300 0.043 0.000 1.064 63 V CB -0.246 31.606 31.823 0.048 0.000 0.675 63 V HN 0.441 nan 8.190 nan 0.000 0.461 64 I N -0.867 119.732 120.570 0.049 0.000 2.233 64 I HA -0.170 4.000 4.170 -0.000 0.000 0.243 64 I C 2.278 178.443 176.117 0.079 0.000 1.093 64 I CA 1.212 62.556 61.300 0.073 0.000 1.380 64 I CB -0.304 37.743 38.000 0.079 0.000 1.067 64 I HN 0.312 nan 8.210 nan 0.000 0.413 65 L N 1.021 122.262 121.223 0.030 0.000 2.131 65 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 65 L C 2.348 179.285 176.870 0.112 0.000 1.092 65 L CA 1.863 56.733 54.840 0.049 0.000 0.759 65 L CB -1.289 40.753 42.059 -0.028 0.000 0.903 65 L HN 0.206 nan 8.230 nan 0.000 0.435 66 G N -1.692 107.151 108.800 0.072 0.000 2.422 66 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.218 66 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.218 66 G C 1.764 176.704 174.900 0.067 0.000 1.140 66 G CA 0.347 45.484 45.100 0.062 0.000 0.775 66 G HN 0.200 nan 8.290 nan 0.000 0.545 67 R N -0.525 120.025 120.500 0.083 0.000 2.062 67 R HA 0.049 4.389 4.340 -0.000 0.000 0.226 67 R C 2.112 178.464 176.300 0.086 0.000 1.125 67 R CA 0.615 56.759 56.100 0.073 0.000 0.966 67 R CB -1.361 28.988 30.300 0.081 0.000 0.861 67 R HN 0.468 nan 8.270 nan 0.000 0.433 68 Y N 1.991 122.302 120.300 0.017 0.000 2.139 68 Y HA -0.334 4.216 4.550 -0.000 0.000 0.282 68 Y C 1.536 177.441 175.900 0.008 0.000 1.179 68 Y CA 1.888 59.998 58.100 0.017 0.000 1.161 68 Y CB 0.002 38.467 38.460 0.008 0.000 0.970 68 Y HN -0.116 nan 8.280 nan 0.000 0.511 69 K N 0.434 120.817 120.400 -0.028 0.000 2.103 69 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 69 K C 2.047 178.562 176.600 -0.143 0.000 1.048 69 K CA 1.881 58.101 56.287 -0.112 0.000 0.930 69 K CB -0.549 31.957 32.500 0.011 0.000 0.716 69 K HN 0.602 nan 8.250 nan 0.000 0.444 70 Q N 0.148 119.898 119.800 -0.083 0.000 2.020 70 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 70 Q C 2.084 178.021 176.000 -0.105 0.000 0.982 70 Q CA 0.912 56.672 55.803 -0.071 0.000 0.838 70 Q CB -0.084 28.634 28.738 -0.033 0.000 0.899 70 Q HN 0.176 nan 8.270 nan 0.000 0.423 71 I N 0.956 121.453 120.570 -0.121 0.000 2.361 71 I HA -0.216 3.954 4.170 -0.000 0.000 0.251 71 I C 2.135 178.142 176.117 -0.183 0.000 1.133 71 I CA 1.320 62.545 61.300 -0.124 0.000 1.413 71 I CB -0.756 37.203 38.000 -0.068 0.000 1.073 71 I HN 0.090 nan 8.210 nan 0.000 0.424 72 K N 1.293 121.503 120.400 -0.317 0.000 2.211 72 K HA -0.080 4.240 4.320 -0.000 0.000 0.203 72 K C 1.719 178.213 176.600 -0.176 0.000 1.050 72 K CA 0.889 56.983 56.287 -0.321 0.000 0.945 72 K CB -0.189 31.995 32.500 -0.526 0.000 0.732 72 K HN 0.204 nan 8.250 nan 0.000 0.451 73 N N -0.127 118.486 118.700 -0.146 0.000 2.396 73 N HA -0.092 4.648 4.740 -0.000 0.000 0.180 73 N C 0.939 176.402 175.510 -0.079 0.000 1.028 73 N CA 1.390 54.383 53.050 -0.095 0.000 0.893 73 N CB 0.331 38.772 38.487 -0.077 0.000 0.967 73 N HN 0.189 nan 8.380 nan 0.000 0.440 74 V N -3.986 115.874 119.914 -0.091 0.000 3.271 74 V HA 0.500 4.620 4.120 -0.000 0.000 0.327 74 V C 1.119 177.161 176.094 -0.085 0.000 1.389 74 V CA 0.143 62.392 62.300 -0.086 0.000 1.156 74 V CB -0.043 31.720 31.823 -0.100 0.000 1.103 74 V HN 0.145 nan 8.190 nan 0.000 0.453 75 G N -0.076 108.679 108.800 -0.074 0.000 2.168 75 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.257 75 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.257 75 G C 0.593 175.481 174.900 -0.019 0.000 0.997 75 G CA 0.448 45.522 45.100 -0.044 0.000 0.708 75 G HN 1.325 nan 8.290 nan 0.000 0.520 76 G N -1.459 107.308 108.800 -0.054 0.000 2.532 76 G HA2 0.618 4.578 3.960 -0.000 0.000 0.291 76 G HA3 0.618 4.578 3.960 -0.000 0.000 0.291 76 G C -0.209 174.805 174.900 0.190 0.000 1.349 76 G CA 0.252 45.360 45.100 0.013 0.000 1.038 76 G HN 0.685 nan 8.290 nan 0.000 0.518 77 Q N -1.350 118.730 119.800 0.467 0.000 2.375 77 Q HA 0.587 4.927 4.340 -0.000 0.000 0.271 77 Q C -1.079 175.050 176.000 0.214 0.000 1.074 77 Q CA -0.866 55.087 55.803 0.250 0.000 0.808 77 Q CB 2.049 30.860 28.738 0.122 0.000 1.327 77 Q HN 0.476 nan 8.270 nan 0.000 0.441 78 M N 3.872 123.591 119.600 0.197 0.000 2.129 78 M HA 0.481 4.961 4.480 -0.000 0.000 0.348 78 M C -1.978 174.413 176.300 0.152 0.000 1.116 78 M CA -0.291 55.126 55.300 0.196 0.000 1.022 78 M CB 1.347 34.119 32.600 0.288 0.000 1.599 78 M HN 0.373 nan 8.290 nan 0.000 0.449 79 V N 5.931 125.913 119.914 0.114 0.000 2.487 79 V HA 0.628 4.748 4.120 -0.000 0.000 0.298 79 V C -0.849 175.282 176.094 0.062 0.000 1.028 79 V CA -0.798 61.548 62.300 0.077 0.000 0.860 79 V CB 1.900 33.750 31.823 0.046 0.000 0.991 79 V HN 0.680 nan 8.190 nan 0.000 0.427 80 V N 4.212 124.144 119.914 0.029 0.000 2.513 80 V HA 0.647 4.767 4.120 -0.000 0.000 0.299 80 V C 0.004 176.061 176.094 -0.062 0.000 1.035 80 V CA -0.425 61.859 62.300 -0.026 0.000 0.889 80 V CB 1.703 33.457 31.823 -0.115 0.000 0.988 80 V HN 1.151 nan 8.190 nan 0.000 0.440 81 C N 2.325 121.598 119.300 -0.046 0.000 2.971 81 C HA 0.933 5.393 4.460 -0.000 0.000 0.310 81 C C 0.740 175.706 174.990 -0.040 0.000 1.285 81 C CA -0.525 58.472 59.018 -0.034 0.000 1.593 81 C CB 0.984 28.733 27.740 0.015 0.000 2.076 81 C HN 2.295 nan 8.230 nan 0.000 0.472 82 A N 0.692 123.494 122.820 -0.030 0.000 2.687 82 A HA -0.029 4.291 4.320 -0.000 0.000 0.299 82 A C -0.093 177.459 177.584 -0.053 0.000 1.497 82 A CA 0.781 52.803 52.037 -0.025 0.000 0.751 82 A CB -2.467 16.531 19.000 -0.003 0.000 1.048 82 A HN 1.863 nan 8.150 nan 0.000 0.464 83 V N 1.732 121.590 119.914 -0.094 0.000 2.530 83 V HA 0.457 4.577 4.120 -0.000 0.000 0.282 83 V C 1.291 177.328 176.094 -0.094 0.000 1.048 83 V CA 0.151 62.373 62.300 -0.131 0.000 0.997 83 V CB 1.353 33.030 31.823 -0.243 0.000 0.987 83 V HN 1.248 nan 8.190 nan 0.000 0.477 84 S N 5.195 120.852 115.700 -0.071 0.000 2.593 84 S HA 0.263 4.733 4.470 -0.000 0.000 0.269 84 S C -1.735 172.835 174.600 -0.051 0.000 1.334 84 S CA -0.932 57.241 58.200 -0.045 0.000 1.015 84 S CB 0.985 64.171 63.200 -0.024 0.000 0.912 84 S HN 0.539 nan 8.310 nan 0.000 0.541 85 P HA -0.058 nan 4.420 nan 0.000 0.216 85 P C 1.606 178.892 177.300 -0.024 0.000 1.150 85 P CA 1.858 64.938 63.100 -0.034 0.000 0.837 85 P CB -0.225 31.460 31.700 -0.024 0.000 0.786 86 A N -0.606 122.204 122.820 -0.015 0.000 1.883 86 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 86 A C 2.335 179.914 177.584 -0.008 0.000 1.186 86 A CA 1.988 54.019 52.037 -0.010 0.000 0.624 86 A CB -1.714 17.282 19.000 -0.007 0.000 0.822 86 A HN 0.048 nan 8.150 nan 0.000 0.444 87 V N -0.254 119.649 119.914 -0.017 0.000 2.515 87 V HA -0.205 3.915 4.120 -0.000 0.000 0.250 87 V C 2.464 178.604 176.094 0.078 0.000 1.058 87 V CA 2.267 64.581 62.300 0.023 0.000 1.064 87 V CB -0.582 31.227 31.823 -0.024 0.000 0.675 87 V HN 0.594 nan 8.190 nan 0.000 0.461 88 K N 0.029 120.417 120.400 -0.020 0.000 2.148 88 K HA -0.187 4.133 4.320 -0.000 0.000 0.204 88 K C 2.321 178.959 176.600 0.063 0.000 1.050 88 K CA 1.270 57.540 56.287 -0.028 0.000 0.942 88 K CB -0.116 32.337 32.500 -0.077 0.000 0.724 88 K HN 0.253 nan 8.250 nan 0.000 0.446 89 R N 0.415 120.938 120.500 0.040 0.000 2.120 89 R HA -0.047 4.293 4.340 -0.000 0.000 0.234 89 R C 1.860 178.204 176.300 0.073 0.000 1.123 89 R CA 1.141 57.261 56.100 0.033 0.000 0.975 89 R CB -0.096 30.211 30.300 0.012 0.000 0.866 89 R HN 0.171 nan 8.270 nan 0.000 0.446 90 L N -0.963 120.331 121.223 0.118 0.000 2.156 90 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 90 L C 1.844 178.783 176.870 0.114 0.000 1.095 90 L CA 0.976 55.873 54.840 0.096 0.000 0.770 90 L CB -0.318 41.789 42.059 0.079 0.000 0.914 90 L HN 0.195 nan 8.230 nan 0.000 0.439 91 F N 0.420 120.382 119.950 0.019 0.000 2.206 91 F HA -0.174 4.353 4.527 0.000 0.000 0.298 91 F C 2.243 178.164 175.800 0.200 0.000 1.090 91 F CA 0.843 58.892 58.000 0.081 0.000 1.323 91 F CB -0.057 38.989 39.000 0.076 0.000 1.028 91 F HN 0.118 nan 8.300 nan 0.000 0.492 92 D N 0.035 120.588 120.400 0.253 0.000 2.085 92 D HA -0.205 4.435 4.640 -0.000 0.000 0.199 92 D C 2.234 178.658 176.300 0.207 0.000 0.981 92 D CA 1.138 55.206 54.000 0.114 0.000 0.834 92 D CB -0.675 40.038 40.800 -0.145 0.000 0.992 92 D HN 0.179 nan 8.370 nan 0.000 0.457 93 M N 0.996 120.656 119.600 0.100 0.000 2.195 93 M HA -0.200 4.280 4.480 -0.000 0.000 0.260 93 M C 1.633 177.969 176.300 0.060 0.000 1.066 93 M CA 1.882 57.222 55.300 0.066 0.000 1.089 93 M CB 0.021 32.640 32.600 0.032 0.000 1.377 93 M HN 0.055 nan 8.290 nan 0.000 0.411 94 S N -1.595 114.131 115.700 0.043 0.000 2.535 94 S HA 0.288 4.758 4.470 -0.000 0.000 0.214 94 S C 1.421 175.997 174.600 -0.040 0.000 0.980 94 S CA 0.431 58.613 58.200 -0.030 0.000 0.907 94 S CB 0.185 63.312 63.200 -0.123 0.000 0.790 94 S HN 0.792 nan 8.310 nan 0.000 0.510 95 G N 0.974 109.819 108.800 0.074 0.000 2.184 95 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.264 95 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.264 95 G C 0.515 175.227 174.900 -0.312 0.000 0.975 95 G CA 0.451 45.478 45.100 -0.121 0.000 0.642 95 G HN 0.491 nan 8.290 nan 0.000 0.536 96 L N 0.533 121.649 121.223 -0.178 0.000 2.265 96 L HA 0.138 4.478 4.340 -0.000 0.000 0.215 96 L C 2.589 179.433 176.870 -0.044 0.000 1.117 96 L CA 2.384 57.069 54.840 -0.258 0.000 0.782 96 L CB -0.837 40.895 42.059 -0.545 0.000 0.914 96 L HN 0.601 nan 8.230 nan 0.000 0.441 97 F N -1.593 118.406 119.950 0.082 0.000 2.408 97 F HA -0.098 4.429 4.527 0.000 0.000 0.300 97 F C 1.920 177.754 175.800 0.055 0.000 1.090 97 F CA 0.846 58.931 58.000 0.142 0.000 1.427 97 F CB -0.842 38.228 39.000 0.116 0.000 1.070 97 F HN -0.050 nan 8.300 nan 0.000 0.549 98 K N 1.195 121.193 120.400 -0.671 0.000 2.243 98 K HA 0.158 4.478 4.320 -0.000 0.000 0.201 98 K C 1.830 178.299 176.600 -0.217 0.000 1.051 98 K CA 1.437 57.414 56.287 -0.517 0.000 0.970 98 K CB -0.068 32.038 32.500 -0.656 0.000 0.755 98 K HN 0.569 nan 8.250 nan 0.000 0.465 99 I N -2.440 118.004 120.570 -0.210 0.000 4.139 99 I HA 0.279 4.449 4.170 -0.000 0.000 0.335 99 I C 0.176 176.273 176.117 -0.034 0.000 1.327 99 I CA -0.216 61.003 61.300 -0.136 0.000 1.112 99 I CB 0.528 38.322 38.000 -0.344 0.000 1.058 99 I HN -0.165 nan 8.210 nan 0.000 0.396 100 I N 2.225 122.794 120.570 -0.001 0.000 2.436 100 I HA 0.402 4.572 4.170 -0.000 0.000 0.289 100 I C -0.101 176.100 176.117 0.140 0.000 1.010 100 I CA -0.661 60.709 61.300 0.117 0.000 1.098 100 I CB 2.081 40.193 38.000 0.186 0.000 1.266 100 I HN 0.104 nan 8.210 nan 0.000 0.434 101 R N 4.976 125.544 120.500 0.113 0.000 2.438 101 R HA 0.530 4.870 4.340 -0.000 0.000 0.287 101 R C -1.310 175.020 176.300 0.050 0.000 1.077 101 R CA -0.290 55.857 56.100 0.079 0.000 1.034 101 R CB 1.084 31.418 30.300 0.057 0.000 0.993 101 R HN 0.457 nan 8.270 nan 0.000 0.459 102 V N 4.579 124.505 119.914 0.020 0.000 2.384 102 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 102 V C -0.205 175.866 176.094 -0.038 0.000 1.020 102 V CA -0.560 61.713 62.300 -0.045 0.000 0.850 102 V CB 1.482 33.255 31.823 -0.083 0.000 0.987 102 V HN 0.795 nan 8.190 nan 0.000 0.436 103 E N 1.906 122.085 120.200 -0.035 0.000 2.299 103 E HA 0.631 4.981 4.350 -0.000 0.000 0.265 103 E C 0.817 177.404 176.600 -0.022 0.000 0.911 103 E CA -0.238 56.150 56.400 -0.020 0.000 0.789 103 E CB 2.481 32.205 29.700 0.040 0.000 1.246 103 E HN 0.571 nan 8.360 nan 0.000 0.427 104 A N 1.900 124.697 122.820 -0.038 0.000 1.883 104 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 104 A C 0.465 178.098 177.584 0.080 0.000 1.186 104 A CA 2.402 54.432 52.037 -0.012 0.000 0.624 104 A CB -0.359 18.588 19.000 -0.089 0.000 0.822 104 A HN 0.665 nan 8.150 nan 0.000 0.444 105 D N -4.565 115.947 120.400 0.187 0.000 2.677 105 D HA 0.278 4.918 4.640 -0.000 0.000 0.298 105 D C 0.330 176.698 176.300 0.114 0.000 1.250 105 D CA -0.127 53.956 54.000 0.138 0.000 0.888 105 D CB 0.213 41.102 40.800 0.149 0.000 1.397 105 D HN 0.025 nan 8.370 nan 0.000 0.461 106 E N -0.712 119.520 120.200 0.052 0.000 2.118 106 E HA -0.303 4.047 4.350 -0.000 0.000 0.195 106 E C 1.615 178.216 176.600 0.003 0.000 0.992 106 E CA 1.362 57.778 56.400 0.026 0.000 0.804 106 E CB 0.144 29.849 29.700 0.009 0.000 0.741 106 E HN 0.534 nan 8.360 nan 0.000 0.458 107 Q N -0.496 119.275 119.800 -0.049 0.000 2.020 107 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 107 Q C 1.926 177.826 176.000 -0.167 0.000 0.982 107 Q CA 1.708 57.417 55.803 -0.156 0.000 0.838 107 Q CB -0.164 28.399 28.738 -0.292 0.000 0.899 107 Q HN 0.336 nan 8.270 nan 0.000 0.423 108 F N 0.157 120.100 119.950 -0.013 0.000 2.234 108 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 108 F C 2.373 178.163 175.800 -0.018 0.000 1.087 108 F CA 0.737 58.728 58.000 -0.015 0.000 1.340 108 F CB -0.256 38.734 39.000 -0.016 0.000 1.031 108 F HN 0.213 nan 8.300 nan 0.000 0.500 109 A N 0.326 123.239 122.820 0.155 0.000 1.873 109 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 109 A C 2.187 179.793 177.584 0.036 0.000 1.186 109 A CA 1.296 53.380 52.037 0.080 0.000 0.616 109 A CB -1.008 18.026 19.000 0.057 0.000 0.823 109 A HN 0.371 nan 8.150 nan 0.000 0.442 110 L N -0.979 120.255 121.223 0.017 0.000 2.083 110 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 110 L C 2.897 179.761 176.870 -0.010 0.000 1.083 110 L CA 1.547 56.385 54.840 -0.004 0.000 0.752 110 L CB -0.612 41.438 42.059 -0.016 0.000 0.899 110 L HN 0.494 nan 8.230 nan 0.000 0.433 111 Q N -0.261 119.536 119.800 -0.005 0.000 2.084 111 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 111 Q C 2.412 178.422 176.000 0.016 0.000 0.978 111 Q CA 1.671 57.475 55.803 0.003 0.000 0.844 111 Q CB -0.264 28.484 28.738 0.016 0.000 0.898 111 Q HN 0.559 nan 8.270 nan 0.000 0.426 112 A N 0.139 122.978 122.820 0.032 0.000 2.024 112 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 112 A C 1.581 179.138 177.584 -0.045 0.000 1.164 112 A CA 1.100 53.143 52.037 0.010 0.000 0.643 112 A CB -0.111 18.901 19.000 0.020 0.000 0.806 112 A HN 0.240 nan 8.150 nan 0.000 0.451 113 L N -1.261 119.922 121.223 -0.066 0.000 2.628 113 L HA 0.288 4.628 4.340 -0.000 0.000 0.229 113 L C 1.702 178.529 176.870 -0.071 0.000 1.137 113 L CA 0.772 55.529 54.840 -0.139 0.000 0.909 113 L CB -0.722 41.239 42.059 -0.163 0.000 1.137 113 L HN 0.586 nan 8.230 nan 0.000 0.470 114 G N 0.105 108.886 108.800 -0.032 0.000 2.166 114 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 114 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 114 G C 0.744 175.643 174.900 -0.001 0.000 0.986 114 G CA 0.571 45.665 45.100 -0.010 0.000 0.683 114 G HN 0.465 nan 8.290 nan 0.000 0.527 115 V N -4.166 115.746 119.914 -0.003 0.000 2.982 115 V HA 0.860 4.980 4.120 -0.000 0.000 0.368 115 V C 0.554 176.644 176.094 -0.007 0.000 1.350 115 V CA 0.380 62.683 62.300 0.005 0.000 1.251 115 V CB -0.464 31.370 31.823 0.019 0.000 1.284 115 V HN 2.078 nan 8.190 nan 0.000 0.533 116 A N 0.000 122.811 122.820 -0.015 0.000 2.254 116 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 116 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 116 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486