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 1til_1_D DATA FIRST_RESID -1 DATA SEQUENCE SHMSLAIDLE VKQDVLIVRL SGELDHHTAE ELREQVTDVL ENRAIRHIVL DATA SEQUENCE NLGQLTFMDA SGLGVILGRY KQIKNVGGQM VVCAVSPAVK RLFDMSGLFK DATA SEQUENCE IIRVEADEQF ALQALGVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.602 174.600 0.003 0.000 1.055 -1 S CA 0.000 58.200 58.200 0.001 0.000 1.107 -1 S CB 0.000 63.201 63.200 0.002 0.000 0.593 0 H N -2.267 116.807 119.070 0.006 0.000 2.893 0 H HA 0.822 5.378 4.556 -0.000 0.000 0.251 0 H C -0.529 174.809 175.328 0.017 0.000 1.388 0 H CA 0.300 56.355 56.048 0.011 0.000 1.321 0 H CB -0.700 29.067 29.762 0.009 0.000 1.828 0 H HN 2.553 nan 8.280 nan 0.000 0.455 1 M N 0.930 120.543 119.600 0.022 0.000 2.268 1 M HA 0.720 5.200 4.480 -0.000 0.000 0.344 1 M C 1.553 177.876 176.300 0.039 0.000 1.106 1 M CA 0.142 55.462 55.300 0.032 0.000 1.010 1 M CB 0.282 32.898 32.600 0.027 0.000 1.649 1 M HN 1.634 nan 8.290 nan 0.000 0.443 2 S N 1.292 117.026 115.700 0.056 0.000 2.440 2 S HA 0.049 4.519 4.470 -0.000 0.000 0.240 2 S C 0.351 174.988 174.600 0.061 0.000 1.014 2 S CA 1.878 60.113 58.200 0.059 0.000 0.980 2 S CB -0.403 62.850 63.200 0.089 0.000 0.775 2 S HN 1.202 nan 8.310 nan 0.000 0.499 3 L N 0.370 121.626 121.223 0.055 0.000 2.470 3 L HA 0.710 5.050 4.340 -0.000 0.000 0.268 3 L C -0.825 176.064 176.870 0.032 0.000 0.964 3 L CA -0.367 54.501 54.840 0.047 0.000 0.839 3 L CB 1.426 43.515 42.059 0.050 0.000 1.276 3 L HN -0.064 nan 8.230 nan 0.000 0.403 4 A N 6.043 128.880 122.820 0.028 0.000 2.274 4 A HA 0.755 5.075 4.320 -0.000 0.000 0.309 4 A C -0.555 177.041 177.584 0.021 0.000 1.226 4 A CA -0.278 51.772 52.037 0.022 0.000 0.853 4 A CB 0.165 19.177 19.000 0.020 0.000 1.146 4 A HN 0.672 nan 8.150 nan 0.000 0.518 5 I N 2.743 123.324 120.570 0.017 0.000 2.464 5 I HA 0.154 4.324 4.170 -0.000 0.000 0.277 5 I C -0.827 175.300 176.117 0.016 0.000 1.040 5 I CA -0.414 60.896 61.300 0.017 0.000 1.153 5 I CB 1.407 39.416 38.000 0.015 0.000 1.274 5 I HN 0.665 nan 8.210 nan 0.000 0.469 6 D N 7.774 128.185 120.400 0.018 0.000 2.347 6 D HA 0.370 5.010 4.640 -0.000 0.000 0.235 6 D C -0.758 175.553 176.300 0.019 0.000 1.149 6 D CA 0.031 54.041 54.000 0.018 0.000 0.850 6 D CB 0.744 41.555 40.800 0.018 0.000 1.061 6 D HN 0.329 nan 8.370 nan 0.000 0.487 7 L N 3.664 124.897 121.223 0.018 0.000 2.287 7 L HA 0.468 4.808 4.340 -0.000 0.000 0.287 7 L C 0.190 177.071 176.870 0.018 0.000 1.022 7 L CA -0.682 54.170 54.840 0.019 0.000 0.814 7 L CB 1.499 43.568 42.059 0.017 0.000 1.217 7 L HN 0.416 nan 8.230 nan 0.000 0.420 8 E N 2.910 123.122 120.200 0.021 0.000 2.224 8 E HA 0.505 4.855 4.350 -0.000 0.000 0.265 8 E C -1.640 174.973 176.600 0.022 0.000 0.878 8 E CA -0.691 55.720 56.400 0.019 0.000 0.759 8 E CB 2.297 32.008 29.700 0.019 0.000 1.164 8 E HN 0.304 nan 8.360 nan 0.000 0.414 9 V N 4.621 124.547 119.914 0.019 0.000 2.328 9 V HA 0.327 4.447 4.120 -0.000 0.000 0.278 9 V C -0.368 175.739 176.094 0.021 0.000 1.021 9 V CA -0.735 61.578 62.300 0.021 0.000 0.838 9 V CB 1.157 32.990 31.823 0.017 0.000 0.999 9 V HN 0.527 nan 8.190 nan 0.000 0.447 10 K N 3.626 124.042 120.400 0.026 0.000 2.404 10 K HA 0.384 4.704 4.320 -0.000 0.000 0.257 10 K C 0.134 176.753 176.600 0.031 0.000 1.026 10 K CA -0.268 56.033 56.287 0.023 0.000 0.951 10 K CB 0.497 33.010 32.500 0.021 0.000 1.203 10 K HN 0.641 nan 8.250 nan 0.000 0.446 11 Q N 3.813 123.628 119.800 0.025 0.000 2.355 11 Q HA -0.288 4.052 4.340 -0.000 0.000 0.359 11 Q C -0.295 175.733 176.000 0.046 0.000 1.244 11 Q CA 1.516 57.337 55.803 0.029 0.000 1.142 11 Q CB -0.794 27.958 28.738 0.023 0.000 1.280 11 Q HN 1.025 nan 8.270 nan 0.000 0.300 12 D N -2.318 118.108 120.400 0.043 0.000 2.876 12 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 12 D C -1.112 175.248 176.300 0.100 0.000 1.014 12 D CA 1.114 55.146 54.000 0.054 0.000 1.012 12 D CB -1.057 39.782 40.800 0.064 0.000 1.080 12 D HN 0.219 nan 8.370 nan 0.000 0.438 13 V N 1.166 121.137 119.914 0.096 0.000 2.540 13 V HA 0.619 4.739 4.120 -0.000 0.000 0.302 13 V C 0.019 176.153 176.094 0.067 0.000 1.035 13 V CA -0.996 61.372 62.300 0.113 0.000 0.873 13 V CB 1.592 33.472 31.823 0.096 0.000 0.992 13 V HN 0.269 nan 8.190 nan 0.000 0.428 14 L N 6.620 127.883 121.223 0.067 0.000 2.298 14 L HA 0.652 4.992 4.340 -0.000 0.000 0.284 14 L C -0.635 176.266 176.870 0.050 0.000 1.013 14 L CA 0.169 55.038 54.840 0.047 0.000 0.824 14 L CB 1.035 43.117 42.059 0.038 0.000 1.221 14 L HN 0.554 nan 8.230 nan 0.000 0.418 15 I N 6.163 126.758 120.570 0.041 0.000 2.330 15 I HA 0.354 4.524 4.170 -0.000 0.000 0.289 15 I C -0.715 175.424 176.117 0.037 0.000 1.001 15 I CA -0.761 60.563 61.300 0.041 0.000 1.193 15 I CB 1.605 39.625 38.000 0.034 0.000 1.345 15 I HN 0.263 nan 8.210 nan 0.000 0.461 16 V N 7.495 127.434 119.914 0.041 0.000 2.334 16 V HA 0.406 4.526 4.120 -0.000 0.000 0.281 16 V C 0.095 176.212 176.094 0.037 0.000 1.016 16 V CA -0.624 61.698 62.300 0.038 0.000 0.832 16 V CB 1.283 33.131 31.823 0.042 0.000 0.999 16 V HN 0.655 nan 8.190 nan 0.000 0.439 17 R N 5.768 126.286 120.500 0.031 0.000 2.265 17 R HA 0.644 4.984 4.340 -0.000 0.000 0.328 17 R C -1.141 175.174 176.300 0.026 0.000 0.969 17 R CA -0.590 55.528 56.100 0.029 0.000 0.832 17 R CB 1.671 31.987 30.300 0.026 0.000 1.139 17 R HN 0.553 nan 8.270 nan 0.000 0.457 18 L N 1.223 122.461 121.223 0.026 0.000 2.322 18 L HA 0.485 4.825 4.340 -0.000 0.000 0.279 18 L C 0.282 177.165 176.870 0.022 0.000 1.036 18 L CA -0.607 54.248 54.840 0.024 0.000 0.807 18 L CB 1.871 43.944 42.059 0.024 0.000 1.226 18 L HN 0.508 nan 8.230 nan 0.000 0.433 19 S N 1.030 116.745 115.700 0.025 0.000 2.677 19 S HA 0.831 5.301 4.470 -0.000 0.000 0.283 19 S C -0.232 174.388 174.600 0.033 0.000 1.159 19 S CA 0.322 58.537 58.200 0.025 0.000 1.001 19 S CB 1.284 64.498 63.200 0.022 0.000 1.032 19 S HN 1.096 nan 8.310 nan 0.000 0.487 20 G N 4.087 112.912 108.800 0.040 0.000 2.301 20 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.194 20 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.194 20 G C -1.550 173.404 174.900 0.091 0.000 1.266 20 G CA -0.666 44.467 45.100 0.055 0.000 1.210 20 G HN 0.704 nan 8.290 nan 0.000 0.524 21 E N -0.185 120.086 120.200 0.119 0.000 2.191 21 E HA 0.554 4.904 4.350 -0.000 0.000 0.278 21 E C -1.048 175.673 176.600 0.201 0.000 0.972 21 E CA -0.774 55.760 56.400 0.223 0.000 0.804 21 E CB 2.583 32.410 29.700 0.211 0.000 1.110 21 E HN 0.455 nan 8.360 nan 0.000 0.394 22 L N 4.126 125.473 121.223 0.207 0.000 2.356 22 L HA 0.268 4.608 4.340 -0.000 0.000 0.264 22 L C -1.230 175.722 176.870 0.136 0.000 1.029 22 L CA -0.264 54.642 54.840 0.109 0.000 0.897 22 L CB 0.195 42.258 42.059 0.007 0.000 1.256 22 L HN 0.507 nan 8.230 nan 0.000 0.444 23 D N -0.164 120.368 120.400 0.220 0.000 2.689 23 D HA 0.183 4.823 4.640 -0.000 0.000 0.255 23 D C 1.095 177.527 176.300 0.220 0.000 1.113 23 D CA -0.280 53.877 54.000 0.262 0.000 1.115 23 D CB 0.228 41.242 40.800 0.356 0.000 1.334 23 D HN 0.430 nan 8.370 nan 0.000 0.621 24 H N -0.899 118.249 119.070 0.131 0.000 2.265 24 H HA -0.311 4.245 4.556 -0.000 0.000 0.293 24 H C 1.708 177.105 175.328 0.114 0.000 1.089 24 H CA 2.423 58.533 56.048 0.103 0.000 1.244 24 H CB -0.077 29.744 29.762 0.099 0.000 1.355 24 H HN 0.623 nan 8.280 nan 0.000 0.485 25 H N -0.093 118.851 119.070 -0.209 0.000 2.265 25 H HA -0.143 4.413 4.556 -0.000 0.000 0.295 25 H C 2.562 177.824 175.328 -0.110 0.000 1.084 25 H CA 2.735 58.629 56.048 -0.258 0.000 1.261 25 H CB -0.708 28.975 29.762 -0.132 0.000 1.360 25 H HN 0.304 nan 8.280 nan 0.000 0.487 26 T N -0.486 114.071 114.554 0.006 0.000 2.833 26 T HA -0.106 4.244 4.350 -0.000 0.000 0.269 26 T C 2.096 176.771 174.700 -0.042 0.000 1.054 26 T CA 1.304 63.385 62.100 -0.032 0.000 1.135 26 T CB -0.759 68.160 68.868 0.086 0.000 0.869 26 T HN 0.554 nan 8.240 nan 0.000 0.466 27 A N 1.246 124.072 122.820 0.009 0.000 1.859 27 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 27 A C 2.127 179.712 177.584 0.002 0.000 1.198 27 A CA 2.228 54.285 52.037 0.033 0.000 0.629 27 A CB -0.981 18.075 19.000 0.093 0.000 0.830 27 A HN 0.491 nan 8.150 nan 0.000 0.446 28 E N -0.531 119.655 120.200 -0.023 0.000 2.136 28 E HA -0.246 4.104 4.350 -0.000 0.000 0.202 28 E C 1.944 178.512 176.600 -0.054 0.000 1.019 28 E CA 1.728 58.107 56.400 -0.034 0.000 0.819 28 E CB -0.284 29.369 29.700 -0.078 0.000 0.739 28 E HN 0.686 nan 8.360 nan 0.000 0.458 29 E N -0.115 120.026 120.200 -0.099 0.000 2.038 29 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 29 E C 1.905 178.485 176.600 -0.033 0.000 1.000 29 E CA 0.927 57.280 56.400 -0.079 0.000 0.803 29 E CB -0.482 29.154 29.700 -0.107 0.000 0.750 29 E HN 0.242 nan 8.360 nan 0.000 0.448 30 L N 1.109 122.321 121.223 -0.018 0.000 1.970 30 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 30 L C 2.473 179.349 176.870 0.011 0.000 1.071 30 L CA 2.259 57.101 54.840 0.004 0.000 0.751 30 L CB -0.841 41.229 42.059 0.018 0.000 0.889 30 L HN 0.122 nan 8.230 nan 0.000 0.432 31 R N -0.435 120.075 120.500 0.016 0.000 2.112 31 R HA -0.246 4.094 4.340 -0.000 0.000 0.242 31 R C 2.235 178.543 176.300 0.013 0.000 1.137 31 R CA 2.305 58.418 56.100 0.022 0.000 0.944 31 R CB -0.354 29.963 30.300 0.028 0.000 0.857 31 R HN 0.587 nan 8.270 nan 0.000 0.435 32 E N -0.046 120.155 120.200 0.002 0.000 2.070 32 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 32 E C 2.227 178.827 176.600 0.001 0.000 1.004 32 E CA 1.725 58.124 56.400 -0.001 0.000 0.805 32 E CB -0.067 29.626 29.700 -0.012 0.000 0.744 32 E HN 0.486 nan 8.360 nan 0.000 0.451 33 Q N -0.028 119.771 119.800 -0.000 0.000 2.167 33 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 33 Q C 2.268 178.273 176.000 0.008 0.000 0.970 33 Q CA 0.999 56.803 55.803 0.003 0.000 0.855 33 Q CB 0.213 28.953 28.738 0.003 0.000 0.911 33 Q HN 0.153 nan 8.270 nan 0.000 0.438 34 V N 0.609 120.530 119.914 0.012 0.000 2.255 34 V HA -0.234 3.886 4.120 -0.000 0.000 0.243 34 V C 2.532 178.633 176.094 0.012 0.000 1.038 34 V CA 2.145 64.454 62.300 0.016 0.000 1.008 34 V CB -1.138 30.699 31.823 0.024 0.000 0.645 34 V HN 0.567 nan 8.190 nan 0.000 0.449 35 T N -2.407 112.154 114.554 0.011 0.000 2.897 35 T HA -0.269 4.081 4.350 -0.000 0.000 0.271 35 T C 1.678 176.380 174.700 0.003 0.000 1.084 35 T CA 1.640 63.743 62.100 0.006 0.000 1.123 35 T CB -0.464 68.408 68.868 0.007 0.000 0.865 35 T HN 0.456 nan 8.240 nan 0.000 0.496 36 D N 0.692 121.095 120.400 0.004 0.000 2.144 36 D HA -0.054 4.586 4.640 -0.000 0.000 0.200 36 D C 2.110 178.411 176.300 0.002 0.000 0.978 36 D CA 0.793 54.795 54.000 0.002 0.000 0.833 36 D CB 0.060 40.861 40.800 0.002 0.000 0.961 36 D HN 0.341 nan 8.370 nan 0.000 0.470 37 V N 1.100 121.017 119.914 0.004 0.000 2.407 37 V HA -0.133 3.987 4.120 -0.000 0.000 0.245 37 V C 2.590 178.684 176.094 0.001 0.000 1.041 37 V CA 0.658 62.961 62.300 0.004 0.000 1.040 37 V CB -0.221 31.606 31.823 0.008 0.000 0.671 37 V HN 0.240 nan 8.190 nan 0.000 0.455 38 L N -0.255 120.968 121.223 -0.000 0.000 2.450 38 L HA -0.166 4.174 4.340 -0.000 0.000 0.224 38 L C 2.294 179.158 176.870 -0.009 0.000 1.149 38 L CA 1.382 56.219 54.840 -0.006 0.000 0.816 38 L CB -0.409 41.645 42.059 -0.007 0.000 0.932 38 L HN 0.476 nan 8.230 nan 0.000 0.449 39 E N -0.635 119.562 120.200 -0.006 0.000 2.162 39 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 39 E C 1.563 178.160 176.600 -0.006 0.000 0.953 39 E CA 0.066 56.462 56.400 -0.007 0.000 0.849 39 E CB 0.185 29.882 29.700 -0.005 0.000 0.810 39 E HN 0.419 nan 8.360 nan 0.000 0.470 40 N N 1.017 119.715 118.700 -0.003 0.000 2.520 40 N HA -0.022 4.718 4.740 -0.000 0.000 0.185 40 N C 0.153 175.662 175.510 -0.003 0.000 1.068 40 N CA 0.826 53.875 53.050 -0.002 0.000 0.911 40 N CB 0.263 38.750 38.487 -0.000 0.000 0.961 40 N HN 0.102 nan 8.380 nan 0.000 0.446 41 R N -1.087 119.410 120.500 -0.005 0.000 2.764 41 R HA 0.578 4.918 4.340 -0.000 0.000 0.270 41 R C -1.266 175.027 176.300 -0.011 0.000 1.014 41 R CA -0.775 55.322 56.100 -0.005 0.000 0.904 41 R CB 1.430 31.729 30.300 -0.001 0.000 1.236 41 R HN -0.146 nan 8.270 nan 0.000 0.466 42 A N 2.606 125.417 122.820 -0.014 0.000 2.880 42 A HA 0.343 4.663 4.320 -0.000 0.000 0.328 42 A C -0.031 177.533 177.584 -0.033 0.000 1.440 42 A CA -0.495 51.527 52.037 -0.025 0.000 1.068 42 A CB -0.170 18.815 19.000 -0.024 0.000 1.163 42 A HN 0.362 nan 8.150 nan 0.000 0.510 43 I N 0.848 121.396 120.570 -0.037 0.000 2.532 43 I HA 0.360 4.530 4.170 -0.000 0.000 0.292 43 I C 1.291 177.344 176.117 -0.106 0.000 1.014 43 I CA 0.038 61.310 61.300 -0.047 0.000 1.340 43 I CB 1.293 39.280 38.000 -0.022 0.000 1.422 43 I HN 0.826 nan 8.210 nan 0.000 0.528 44 R N 2.619 123.002 120.500 -0.195 0.000 2.556 44 R HA 0.218 4.558 4.340 -0.000 0.000 0.276 44 R C -0.590 175.365 176.300 -0.574 0.000 0.931 44 R CA -0.111 55.753 56.100 -0.393 0.000 1.061 44 R CB 0.590 30.587 30.300 -0.505 0.000 1.432 44 R HN 0.734 nan 8.270 nan 0.000 0.547 45 H N -0.534 118.537 119.070 0.002 0.000 2.771 45 H HA 0.450 5.006 4.556 -0.000 0.000 0.361 45 H C -1.151 174.188 175.328 0.018 0.000 1.108 45 H CA -0.582 55.472 56.048 0.011 0.000 1.201 45 H CB 2.471 32.241 29.762 0.013 0.000 1.681 45 H HN -0.045 nan 8.280 nan 0.000 0.534 46 I N 2.982 123.639 120.570 0.146 0.000 2.498 46 I HA 0.325 4.495 4.170 -0.000 0.000 0.290 46 I C -0.822 175.355 176.117 0.099 0.000 1.032 46 I CA -1.029 60.332 61.300 0.100 0.000 1.073 46 I CB 2.161 40.206 38.000 0.076 0.000 1.251 46 I HN 0.274 nan 8.210 nan 0.000 0.426 47 V N 6.777 126.740 119.914 0.082 0.000 2.448 47 V HA 0.382 4.502 4.120 -0.000 0.000 0.295 47 V C -0.565 175.571 176.094 0.070 0.000 1.025 47 V CA -0.644 61.701 62.300 0.074 0.000 0.859 47 V CB 2.046 33.905 31.823 0.061 0.000 0.988 47 V HN 0.381 nan 8.190 nan 0.000 0.431 48 L N 5.386 126.654 121.223 0.076 0.000 2.294 48 L HA 0.539 4.879 4.340 -0.000 0.000 0.283 48 L C -0.108 176.803 176.870 0.068 0.000 1.015 48 L CA 0.098 54.981 54.840 0.073 0.000 0.831 48 L CB 1.192 43.304 42.059 0.088 0.000 1.217 48 L HN 0.602 nan 8.230 nan 0.000 0.420 49 N N 5.592 124.325 118.700 0.055 0.000 2.462 49 N HA 0.231 4.971 4.740 -0.000 0.000 0.242 49 N C -0.115 175.417 175.510 0.037 0.000 1.010 49 N CA -0.165 52.913 53.050 0.047 0.000 0.939 49 N CB 0.879 39.391 38.487 0.040 0.000 1.127 49 N HN 0.733 nan 8.380 nan 0.000 0.509 50 L N 2.605 123.848 121.223 0.033 0.000 2.791 50 L HA 0.272 4.612 4.340 -0.000 0.000 0.239 50 L C 2.009 178.880 176.870 0.001 0.000 1.203 50 L CA -0.280 54.567 54.840 0.012 0.000 1.002 50 L CB 0.197 42.254 42.059 -0.003 0.000 1.295 50 L HN 0.529 nan 8.230 nan 0.000 0.504 51 G N -0.019 108.788 108.800 0.012 0.000 2.459 51 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.217 51 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.217 51 G C 1.175 176.078 174.900 0.005 0.000 1.183 51 G CA 0.347 45.452 45.100 0.008 0.000 0.776 51 G HN 0.407 nan 8.290 nan 0.000 0.552 52 Q N -0.170 119.635 119.800 0.010 0.000 2.247 52 Q HA 0.266 4.606 4.340 -0.000 0.000 0.234 52 Q C -0.587 175.421 176.000 0.013 0.000 0.899 52 Q CA -0.351 55.459 55.803 0.011 0.000 0.951 52 Q CB 0.290 29.038 28.738 0.015 0.000 1.057 52 Q HN 0.265 nan 8.270 nan 0.000 0.444 53 L N 0.292 121.517 121.223 0.003 0.000 2.261 53 L HA 0.132 4.472 4.340 -0.000 0.000 0.289 53 L C 1.153 178.028 176.870 0.009 0.000 1.059 53 L CA 0.493 55.335 54.840 0.002 0.000 0.816 53 L CB 1.191 43.234 42.059 -0.026 0.000 1.191 53 L HN -0.046 nan 8.230 nan 0.000 0.431 54 T N 4.612 119.192 114.554 0.045 0.000 2.857 54 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 54 T C -0.087 174.698 174.700 0.141 0.000 1.048 54 T CA 1.286 63.430 62.100 0.074 0.000 1.139 54 T CB -0.085 68.832 68.868 0.081 0.000 0.874 54 T HN 0.398 nan 8.240 nan 0.000 0.455 55 F N 0.150 120.082 119.950 -0.031 0.000 2.613 55 F HA 0.680 5.207 4.527 0.000 0.000 0.310 55 F C -1.365 174.409 175.800 -0.043 0.000 1.085 55 F CA -1.459 56.520 58.000 -0.036 0.000 0.945 55 F CB 1.738 40.725 39.000 -0.022 0.000 1.298 55 F HN -0.162 nan 8.300 nan 0.000 0.455 56 M N 5.230 124.084 119.600 -1.243 0.000 2.365 56 M HA 0.281 4.761 4.480 -0.000 0.000 0.288 56 M C -2.330 173.310 176.300 -1.100 0.000 1.152 56 M CA -0.391 54.350 55.300 -0.932 0.000 0.948 56 M CB 1.972 34.288 32.600 -0.472 0.000 1.729 56 M HN 0.846 nan 8.290 nan 0.000 0.487 57 D N 2.718 122.715 120.400 -0.672 0.000 2.687 57 D HA 0.583 5.223 4.640 -0.000 0.000 0.264 57 D C 0.679 176.869 176.300 -0.184 0.000 1.091 57 D CA -0.080 53.712 54.000 -0.347 0.000 1.123 57 D CB 0.664 41.429 40.800 -0.058 0.000 1.407 57 D HN 0.620 nan 8.370 nan 0.000 0.591 58 A N 0.172 122.935 122.820 -0.096 0.000 1.958 58 A HA -0.212 4.108 4.320 -0.000 0.000 0.221 58 A C 2.080 179.650 177.584 -0.023 0.000 1.178 58 A CA 2.474 54.475 52.037 -0.060 0.000 0.642 58 A CB -1.146 17.847 19.000 -0.011 0.000 0.816 58 A HN 0.494 nan 8.150 nan 0.000 0.453 59 S N -0.704 115.000 115.700 0.008 0.000 2.419 59 S HA -0.051 4.419 4.470 -0.000 0.000 0.233 59 S C 1.952 176.573 174.600 0.035 0.000 1.016 59 S CA 1.008 59.239 58.200 0.052 0.000 0.974 59 S CB -0.489 62.785 63.200 0.124 0.000 0.786 59 S HN 0.818 nan 8.310 nan 0.000 0.492 60 G N 1.751 110.534 108.800 -0.029 0.000 2.394 60 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.214 60 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.214 60 G C 1.298 176.196 174.900 -0.003 0.000 1.176 60 G CA 0.392 45.468 45.100 -0.041 0.000 0.786 60 G HN 0.439 nan 8.290 nan 0.000 0.533 61 L N 0.963 122.154 121.223 -0.053 0.000 2.043 61 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 61 L C 3.149 180.101 176.870 0.137 0.000 1.075 61 L CA 1.211 56.029 54.840 -0.037 0.000 0.752 61 L CB -0.828 41.053 42.059 -0.296 0.000 0.891 61 L HN 0.333 nan 8.230 nan 0.000 0.432 62 G N -0.495 108.376 108.800 0.119 0.000 2.484 62 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.215 62 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.215 62 G C 1.641 176.620 174.900 0.132 0.000 1.219 62 G CA 0.912 46.099 45.100 0.146 0.000 0.791 62 G HN 0.201 nan 8.290 nan 0.000 0.550 63 V N 0.863 120.839 119.914 0.104 0.000 2.568 63 V HA -0.121 3.999 4.120 -0.000 0.000 0.253 63 V C 2.694 178.854 176.094 0.110 0.000 1.072 63 V CA 1.653 64.009 62.300 0.095 0.000 1.084 63 V CB -0.271 31.597 31.823 0.076 0.000 0.676 63 V HN 0.457 nan 8.190 nan 0.000 0.469 64 I N -0.915 119.733 120.570 0.130 0.000 2.233 64 I HA -0.138 4.032 4.170 -0.000 0.000 0.243 64 I C 2.210 178.430 176.117 0.172 0.000 1.093 64 I CA 1.212 62.602 61.300 0.150 0.000 1.380 64 I CB -0.303 37.809 38.000 0.186 0.000 1.067 64 I HN 0.355 nan 8.210 nan 0.000 0.413 65 L N 1.127 122.472 121.223 0.202 0.000 2.275 65 L HA -0.011 4.329 4.340 -0.000 0.000 0.215 65 L C 2.060 179.051 176.870 0.201 0.000 1.119 65 L CA 1.662 56.625 54.840 0.206 0.000 0.790 65 L CB -1.106 41.102 42.059 0.248 0.000 0.919 65 L HN 0.144 nan 8.230 nan 0.000 0.443 66 G N -1.190 107.704 108.800 0.157 0.000 2.404 66 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.213 66 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.213 66 G C 1.614 176.579 174.900 0.109 0.000 1.189 66 G CA 0.208 45.378 45.100 0.117 0.000 0.796 66 G HN 0.215 nan 8.290 nan 0.000 0.532 67 R N -0.329 120.239 120.500 0.114 0.000 2.105 67 R HA -0.072 4.268 4.340 -0.000 0.000 0.239 67 R C 2.061 178.427 176.300 0.111 0.000 1.135 67 R CA 0.802 56.958 56.100 0.093 0.000 0.967 67 R CB -1.276 29.081 30.300 0.095 0.000 0.861 67 R HN 0.538 nan 8.270 nan 0.000 0.442 68 Y N 1.458 121.774 120.300 0.028 0.000 2.070 68 Y HA -0.308 4.242 4.550 -0.000 0.000 0.280 68 Y C 2.321 178.224 175.900 0.004 0.000 1.148 68 Y CA 2.351 60.460 58.100 0.014 0.000 1.125 68 Y CB -0.444 38.022 38.460 0.009 0.000 0.975 68 Y HN 0.058 nan 8.280 nan 0.000 0.492 69 K N 0.063 120.471 120.400 0.013 0.000 2.020 69 K HA -0.335 3.985 4.320 -0.000 0.000 0.212 69 K C 2.372 178.897 176.600 -0.125 0.000 1.050 69 K CA 2.143 58.366 56.287 -0.106 0.000 0.929 69 K CB -0.486 32.024 32.500 0.016 0.000 0.714 69 K HN 0.566 nan 8.250 nan 0.000 0.443 70 Q N 0.009 119.779 119.800 -0.051 0.000 2.062 70 Q HA -0.209 4.131 4.340 -0.000 0.000 0.209 70 Q C 2.120 178.074 176.000 -0.076 0.000 0.996 70 Q CA 1.769 57.544 55.803 -0.046 0.000 0.859 70 Q CB -0.060 28.672 28.738 -0.010 0.000 0.920 70 Q HN 0.423 nan 8.270 nan 0.000 0.415 71 I N 0.615 121.132 120.570 -0.089 0.000 2.353 71 I HA -0.206 3.964 4.170 -0.000 0.000 0.248 71 I C 2.075 178.099 176.117 -0.155 0.000 1.119 71 I CA 1.248 62.488 61.300 -0.099 0.000 1.417 71 I CB -0.530 37.434 38.000 -0.060 0.000 1.078 71 I HN 0.179 nan 8.210 nan 0.000 0.421 72 K N 0.879 121.124 120.400 -0.259 0.000 2.057 72 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 72 K C 1.258 177.750 176.600 -0.181 0.000 1.049 72 K CA 0.895 57.005 56.287 -0.296 0.000 0.931 72 K CB -0.419 31.758 32.500 -0.540 0.000 0.714 72 K HN 0.322 nan 8.250 nan 0.000 0.440 73 N N 0.632 119.242 118.700 -0.149 0.000 2.627 73 N HA -0.061 4.679 4.740 -0.000 0.000 0.196 73 N C 0.227 175.690 175.510 -0.079 0.000 1.268 73 N CA 0.298 53.289 53.050 -0.098 0.000 0.904 73 N CB 0.265 38.706 38.487 -0.076 0.000 1.016 73 N HN -0.091 nan 8.380 nan 0.000 0.448 74 V N -1.170 118.690 119.914 -0.089 0.000 3.070 74 V HA 0.282 4.402 4.120 -0.000 0.000 0.355 74 V C 1.060 177.101 176.094 -0.087 0.000 1.400 74 V CA -0.047 62.206 62.300 -0.078 0.000 1.170 74 V CB 0.332 32.109 31.823 -0.077 0.000 1.169 74 V HN 0.251 nan 8.190 nan 0.000 0.554 75 G N 0.909 109.659 108.800 -0.084 0.000 2.321 75 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.287 75 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.287 75 G C 0.484 175.327 174.900 -0.095 0.000 1.018 75 G CA 0.534 45.589 45.100 -0.075 0.000 0.855 75 G HN 1.026 nan 8.290 nan 0.000 0.507 76 G N -1.972 106.759 108.800 -0.115 0.000 2.597 76 G HA2 0.699 4.659 3.960 -0.000 0.000 0.317 76 G HA3 0.699 4.659 3.960 -0.000 0.000 0.317 76 G C -0.704 174.157 174.900 -0.065 0.000 1.230 76 G CA -0.466 44.552 45.100 -0.136 0.000 0.996 76 G HN 0.261 nan 8.290 nan 0.000 0.490 77 Q N -0.358 119.456 119.800 0.023 0.000 2.423 77 Q HA 0.500 4.840 4.340 -0.000 0.000 0.278 77 Q C -1.065 175.006 176.000 0.118 0.000 1.097 77 Q CA -0.660 55.193 55.803 0.083 0.000 0.809 77 Q CB 2.742 31.567 28.738 0.145 0.000 1.391 77 Q HN 0.649 nan 8.270 nan 0.000 0.428 78 M N 1.702 121.387 119.600 0.142 0.000 2.395 78 M HA 0.590 5.070 4.480 -0.000 0.000 0.307 78 M C -1.683 174.707 176.300 0.151 0.000 1.091 78 M CA -0.732 54.661 55.300 0.155 0.000 0.919 78 M CB 1.740 34.452 32.600 0.188 0.000 1.662 78 M HN 0.317 nan 8.290 nan 0.000 0.440 79 V N 4.878 124.861 119.914 0.115 0.000 2.577 79 V HA 0.473 4.593 4.120 -0.000 0.000 0.303 79 V C -0.707 175.439 176.094 0.086 0.000 1.042 79 V CA -0.819 61.536 62.300 0.091 0.000 0.872 79 V CB 1.900 33.773 31.823 0.082 0.000 0.998 79 V HN 0.698 nan 8.190 nan 0.000 0.423 80 V N 4.281 124.243 119.914 0.079 0.000 2.439 80 V HA 0.567 4.687 4.120 -0.000 0.000 0.282 80 V C 0.259 176.410 176.094 0.095 0.000 1.039 80 V CA -0.330 62.030 62.300 0.100 0.000 0.913 80 V CB 1.234 33.141 31.823 0.140 0.000 0.983 80 V HN 1.148 nan 8.190 nan 0.000 0.460 81 C N 2.473 121.825 119.300 0.087 0.000 3.080 81 C HA 0.941 5.401 4.460 -0.000 0.000 0.307 81 C C 0.709 175.735 174.990 0.059 0.000 1.311 81 C CA -0.378 58.684 59.018 0.074 0.000 1.533 81 C CB 1.023 28.810 27.740 0.077 0.000 1.970 81 C HN 2.306 nan 8.230 nan 0.000 0.467 82 A N 0.437 123.284 122.820 0.045 0.000 2.925 82 A HA -0.075 4.245 4.320 -0.000 0.000 0.265 82 A C -0.076 177.515 177.584 0.011 0.000 1.419 82 A CA 0.659 52.712 52.037 0.027 0.000 0.807 82 A CB -2.601 16.416 19.000 0.028 0.000 1.043 82 A HN 2.004 nan 8.150 nan 0.000 0.600 83 V N 2.202 122.126 119.914 0.016 0.000 2.446 83 V HA 0.372 4.492 4.120 -0.000 0.000 0.276 83 V C 1.377 177.444 176.094 -0.045 0.000 1.030 83 V CA 0.433 62.723 62.300 -0.016 0.000 1.033 83 V CB 0.653 32.492 31.823 0.027 0.000 0.993 83 V HN 1.239 nan 8.190 nan 0.000 0.477 84 S N 5.952 121.608 115.700 -0.074 0.000 2.584 84 S HA 0.232 4.702 4.470 -0.000 0.000 0.270 84 S C -1.527 173.020 174.600 -0.088 0.000 1.346 84 S CA -0.895 57.264 58.200 -0.069 0.000 1.018 84 S CB 0.913 64.070 63.200 -0.071 0.000 0.899 84 S HN 0.521 nan 8.310 nan 0.000 0.542 85 P HA -0.106 nan 4.420 nan 0.000 0.216 85 P C 1.619 178.862 177.300 -0.095 0.000 1.150 85 P CA 1.989 65.050 63.100 -0.065 0.000 0.843 85 P CB -0.241 31.433 31.700 -0.043 0.000 0.787 86 A N -0.693 122.066 122.820 -0.103 0.000 1.883 86 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 86 A C 2.339 179.793 177.584 -0.216 0.000 1.186 86 A CA 2.103 54.062 52.037 -0.129 0.000 0.624 86 A CB -1.711 17.226 19.000 -0.105 0.000 0.822 86 A HN 0.034 nan 8.150 nan 0.000 0.444 87 V N 0.520 120.270 119.914 -0.273 0.000 2.295 87 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 87 V C 2.557 178.305 176.094 -0.577 0.000 1.049 87 V CA 2.356 64.378 62.300 -0.463 0.000 1.024 87 V CB -0.747 30.794 31.823 -0.470 0.000 0.648 87 V HN 0.706 nan 8.190 nan 0.000 0.447 88 K N 0.498 120.682 120.400 -0.360 0.000 2.074 88 K HA -0.284 4.036 4.320 -0.000 0.000 0.209 88 K C 2.379 178.900 176.600 -0.132 0.000 1.048 88 K CA 2.088 58.259 56.287 -0.193 0.000 0.926 88 K CB -0.277 32.192 32.500 -0.052 0.000 0.713 88 K HN 0.310 nan 8.250 nan 0.000 0.444 89 R N 0.628 121.046 120.500 -0.137 0.000 2.170 89 R HA -0.125 4.215 4.340 -0.000 0.000 0.242 89 R C 2.242 178.480 176.300 -0.102 0.000 1.145 89 R CA 1.248 57.294 56.100 -0.090 0.000 0.984 89 R CB -0.110 30.138 30.300 -0.086 0.000 0.869 89 R HN 0.291 nan 8.270 nan 0.000 0.455 90 L N -0.898 120.204 121.223 -0.202 0.000 2.068 90 L HA -0.062 4.278 4.340 -0.000 0.000 0.204 90 L C 2.179 178.976 176.870 -0.123 0.000 1.076 90 L CA 1.004 55.717 54.840 -0.212 0.000 0.753 90 L CB -0.482 41.370 42.059 -0.346 0.000 0.910 90 L HN 0.208 nan 8.230 nan 0.000 0.439 91 F N 0.851 120.663 119.950 -0.229 0.000 2.120 91 F HA -0.300 4.227 4.527 -0.000 0.000 0.300 91 F C 1.895 177.677 175.800 -0.030 0.000 1.095 91 F CA 0.615 58.495 58.000 -0.199 0.000 1.249 91 F CB -0.216 38.718 39.000 -0.109 0.000 0.995 91 F HN 0.241 nan 8.300 nan 0.000 0.480 92 D N -0.063 120.438 120.400 0.170 0.000 2.371 92 D HA -0.079 4.561 4.640 -0.000 0.000 0.234 92 D C 1.896 178.256 176.300 0.100 0.000 1.049 92 D CA 0.561 54.631 54.000 0.116 0.000 0.907 92 D CB -0.173 40.666 40.800 0.066 0.000 0.891 92 D HN 0.353 nan 8.370 nan 0.000 0.531 93 M N -0.755 118.911 119.600 0.109 0.000 2.558 93 M HA 0.011 4.491 4.480 -0.000 0.000 0.255 93 M C 0.594 176.981 176.300 0.145 0.000 1.113 93 M CA 0.517 55.876 55.300 0.098 0.000 1.097 93 M CB 0.322 32.960 32.600 0.062 0.000 1.426 93 M HN -0.176 nan 8.290 nan 0.000 0.488 94 S N -1.045 114.791 115.700 0.227 0.000 2.563 94 S HA 0.469 4.939 4.470 -0.000 0.000 0.279 94 S C 0.714 175.393 174.600 0.131 0.000 1.155 94 S CA -0.207 58.099 58.200 0.177 0.000 0.928 94 S CB 1.292 64.610 63.200 0.196 0.000 1.107 94 S HN 0.421 nan 8.310 nan 0.000 0.462 95 G N 3.389 112.209 108.800 0.033 0.000 2.545 95 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.222 95 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.222 95 G C 1.369 176.212 174.900 -0.094 0.000 1.126 95 G CA 1.204 46.295 45.100 -0.015 0.000 0.754 95 G HN 0.850 nan 8.290 nan 0.000 0.583 96 L N -0.859 120.246 121.223 -0.196 0.000 2.151 96 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 96 L C 2.262 178.802 176.870 -0.551 0.000 1.084 96 L CA 1.561 56.153 54.840 -0.414 0.000 0.764 96 L CB -0.184 41.505 42.059 -0.617 0.000 0.891 96 L HN 0.311 nan 8.230 nan 0.000 0.435 97 F N -0.884 118.981 119.950 -0.143 0.000 2.797 97 F HA 0.028 4.555 4.527 -0.000 0.000 0.302 97 F C 2.040 177.646 175.800 -0.323 0.000 1.130 97 F CA 0.172 58.012 58.000 -0.267 0.000 1.387 97 F CB -0.100 38.763 39.000 -0.228 0.000 1.107 97 F HN -0.104 nan 8.300 nan 0.000 0.577 98 K N 0.284 120.628 120.400 -0.093 0.000 2.555 98 K HA -0.019 4.301 4.320 -0.000 0.000 0.193 98 K C 1.499 178.005 176.600 -0.157 0.000 1.032 98 K CA 0.391 56.617 56.287 -0.102 0.000 1.004 98 K CB 0.015 32.482 32.500 -0.055 0.000 0.804 98 K HN 0.257 nan 8.250 nan 0.000 0.496 99 I N 1.053 121.482 120.570 -0.236 0.000 2.928 99 I HA -0.057 4.113 4.170 -0.000 0.000 0.266 99 I C 1.019 176.882 176.117 -0.424 0.000 1.234 99 I CA 0.791 61.918 61.300 -0.289 0.000 1.483 99 I CB -0.498 37.283 38.000 -0.364 0.000 1.097 99 I HN 0.038 nan 8.210 nan 0.000 0.455 100 I N 1.919 122.222 120.570 -0.445 0.000 2.315 100 I HA 0.178 4.348 4.170 -0.000 0.000 0.291 100 I C 0.826 176.808 176.117 -0.224 0.000 1.006 100 I CA -0.430 60.615 61.300 -0.425 0.000 1.265 100 I CB 0.679 38.375 38.000 -0.507 0.000 1.387 100 I HN -0.039 nan 8.210 nan 0.000 0.475 101 R N 4.719 125.161 120.500 -0.097 0.000 2.401 101 R HA 0.365 4.705 4.340 -0.000 0.000 0.299 101 R C -0.928 175.364 176.300 -0.014 0.000 1.064 101 R CA -0.190 55.891 56.100 -0.032 0.000 1.000 101 R CB 0.931 31.246 30.300 0.026 0.000 0.973 101 R HN 0.394 nan 8.270 nan 0.000 0.438 102 V N 4.254 124.165 119.914 -0.005 0.000 2.448 102 V HA 0.280 4.400 4.120 -0.000 0.000 0.295 102 V C -0.141 175.970 176.094 0.027 0.000 1.025 102 V CA -0.612 61.707 62.300 0.032 0.000 0.859 102 V CB 1.723 33.582 31.823 0.060 0.000 0.988 102 V HN 0.675 nan 8.190 nan 0.000 0.431 103 E N 1.748 121.973 120.200 0.041 0.000 2.277 103 E HA 0.691 5.041 4.350 -0.000 0.000 0.266 103 E C 0.663 177.271 176.600 0.013 0.000 0.901 103 E CA -0.219 56.197 56.400 0.027 0.000 0.782 103 E CB 2.393 32.148 29.700 0.091 0.000 1.228 103 E HN 0.611 nan 8.360 nan 0.000 0.424 104 A N 2.918 125.702 122.820 -0.059 0.000 1.873 104 A HA -0.179 4.141 4.320 -0.000 0.000 0.211 104 A C 0.681 178.283 177.584 0.030 0.000 1.218 104 A CA 2.217 54.219 52.037 -0.058 0.000 0.659 104 A CB -0.871 18.021 19.000 -0.181 0.000 0.853 104 A HN 0.727 nan 8.150 nan 0.000 0.466 105 D N -2.591 117.868 120.400 0.099 0.000 2.507 105 D HA 0.333 4.973 4.640 -0.000 0.000 0.280 105 D C 0.905 177.293 176.300 0.147 0.000 1.219 105 D CA 0.078 54.156 54.000 0.129 0.000 1.085 105 D CB 0.242 41.138 40.800 0.161 0.000 1.134 105 D HN 0.420 nan 8.370 nan 0.000 0.583 106 E N -1.213 119.054 120.200 0.112 0.000 2.086 106 E HA -0.205 4.145 4.350 -0.000 0.000 0.190 106 E C 2.043 178.690 176.600 0.078 0.000 0.975 106 E CA 0.543 56.994 56.400 0.086 0.000 0.813 106 E CB -0.068 29.665 29.700 0.055 0.000 0.768 106 E HN 0.607 nan 8.360 nan 0.000 0.457 107 Q N -0.474 119.359 119.800 0.057 0.000 2.234 107 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 107 Q C 1.620 177.570 176.000 -0.083 0.000 0.980 107 Q CA 1.479 57.260 55.803 -0.037 0.000 0.869 107 Q CB -0.394 28.287 28.738 -0.095 0.000 0.912 107 Q HN 0.311 nan 8.270 nan 0.000 0.436 108 F N 0.850 120.801 119.950 0.003 0.000 2.416 108 F HA 0.173 4.700 4.527 -0.000 0.000 0.296 108 F C 2.509 178.311 175.800 0.003 0.000 1.099 108 F CA 0.608 58.609 58.000 0.002 0.000 1.427 108 F CB -0.073 38.931 39.000 0.006 0.000 1.079 108 F HN 0.215 nan 8.300 nan 0.000 0.536 109 A N 0.214 123.142 122.820 0.180 0.000 1.902 109 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 109 A C 2.154 179.774 177.584 0.059 0.000 1.181 109 A CA 1.378 53.481 52.037 0.110 0.000 0.623 109 A CB -0.974 18.079 19.000 0.090 0.000 0.818 109 A HN 0.369 nan 8.150 nan 0.000 0.443 110 L N -0.917 120.322 121.223 0.025 0.000 2.093 110 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 110 L C 2.877 179.720 176.870 -0.045 0.000 1.085 110 L CA 1.564 56.390 54.840 -0.023 0.000 0.755 110 L CB -0.431 41.606 42.059 -0.037 0.000 0.904 110 L HN 0.553 nan 8.230 nan 0.000 0.435 111 Q N 0.091 119.866 119.800 -0.040 0.000 2.124 111 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 111 Q C 2.213 178.212 176.000 -0.001 0.000 0.977 111 Q CA 1.695 57.469 55.803 -0.048 0.000 0.850 111 Q CB -0.030 28.657 28.738 -0.084 0.000 0.901 111 Q HN 0.549 nan 8.270 nan 0.000 0.429 112 A N 0.213 123.059 122.820 0.042 0.000 2.067 112 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 112 A C 1.835 179.427 177.584 0.013 0.000 1.158 112 A CA 0.723 52.789 52.037 0.048 0.000 0.661 112 A CB -0.249 18.797 19.000 0.077 0.000 0.801 112 A HN 0.406 nan 8.150 nan 0.000 0.452 113 L N -1.701 119.504 121.223 -0.030 0.000 2.477 113 L HA 0.211 4.551 4.340 -0.000 0.000 0.220 113 L C 1.513 178.268 176.870 -0.192 0.000 1.106 113 L CA 0.589 55.367 54.840 -0.103 0.000 0.851 113 L CB -0.050 41.912 42.059 -0.162 0.000 0.994 113 L HN 0.547 nan 8.230 nan 0.000 0.462 114 G N 0.200 108.923 108.800 -0.129 0.000 2.203 114 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.231 114 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.231 114 G C 0.286 175.094 174.900 -0.153 0.000 1.058 114 G CA 0.157 45.187 45.100 -0.116 0.000 0.781 114 G HN 0.120 nan 8.290 nan 0.000 0.496 115 V N -1.551 118.271 119.914 -0.153 0.000 3.432 115 V HA 0.756 4.876 4.120 -0.000 0.000 0.298 115 V C 1.043 177.087 176.094 -0.083 0.000 1.464 115 V CA 1.253 63.475 62.300 -0.130 0.000 1.046 115 V CB 0.035 31.765 31.823 -0.154 0.000 0.887 115 V HN 1.812 nan 8.190 nan 0.000 0.441 116 A N 0.000 122.771 122.820 -0.082 0.000 2.254 116 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 116 A CA 0.000 51.990 52.037 -0.079 0.000 0.836 116 A CB 0.000 18.951 19.000 -0.082 0.000 0.831 116 A HN 0.000 nan 8.150 nan 0.000 0.486