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 1eaj_1_A DATA FIRST_RESID 16 DATA SEQUENCE FARSLSITTP EEMIEKAKGE TAYLPcKFTL SPEDQGPLDI EWLISPADNQ DATA SEQUENCE KVDQVIILYS GDKIYDDYYP DLKGRVHFTS NDLKSGDASI NVTNLQLSDI DATA SEQUENCE GTYQcKVKKA PGVANKKIHL VVLV 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 16 F HA 0.000 nan 4.527 nan 0.000 0.279 16 F C 0.000 175.810 175.800 0.017 0.000 0.967 16 F CA 0.000 58.010 58.000 0.017 0.000 1.383 16 F CB 0.000 39.010 39.000 0.017 0.000 1.145 17 A N 2.289 125.261 122.820 0.254 0.000 2.252 17 A HA 0.693 5.012 4.320 -0.002 0.000 0.305 17 A C 1.167 178.822 177.584 0.118 0.000 1.097 17 A CA -0.493 51.630 52.037 0.145 0.000 0.849 17 A CB 0.879 19.947 19.000 0.115 0.000 1.142 17 A HN 0.920 nan 8.150 nan 0.000 0.499 18 R N -0.425 120.116 120.500 0.069 0.000 2.096 18 R HA -0.044 4.295 4.340 -0.002 0.000 0.235 18 R C 0.355 176.669 176.300 0.023 0.000 1.127 18 R CA 1.673 57.794 56.100 0.034 0.000 0.968 18 R CB -0.162 30.152 30.300 0.024 0.000 0.861 18 R HN 0.851 nan 8.270 nan 0.000 0.440 19 S N -1.246 114.477 115.700 0.038 0.000 2.607 19 S HA 0.271 4.740 4.470 -0.002 0.000 0.273 19 S C -0.549 174.085 174.600 0.056 0.000 1.148 19 S CA -1.027 57.193 58.200 0.032 0.000 0.833 19 S CB 1.443 64.653 63.200 0.016 0.000 1.130 19 S HN 0.133 nan 8.310 nan 0.000 0.470 20 L N 2.075 123.329 121.223 0.051 0.000 2.601 20 L HA 0.310 4.649 4.340 -0.002 0.000 0.277 20 L C -0.444 176.461 176.870 0.059 0.000 1.219 20 L CA 0.736 55.617 54.840 0.068 0.000 0.915 20 L CB 0.400 42.475 42.059 0.027 0.000 1.160 20 L HN 0.875 nan 8.230 nan 0.000 0.494 21 S N 5.086 120.842 115.700 0.094 0.000 2.569 21 S HA 0.663 5.132 4.470 -0.002 0.000 0.280 21 S C -0.717 173.946 174.600 0.106 0.000 1.111 21 S CA -0.572 57.674 58.200 0.076 0.000 0.887 21 S CB 1.980 65.223 63.200 0.071 0.000 1.095 21 S HN 0.457 nan 8.310 nan 0.000 0.476 22 I N 1.608 122.221 120.570 0.071 0.000 2.509 22 I HA 0.302 4.471 4.170 -0.002 0.000 0.293 22 I C -0.008 176.140 176.117 0.053 0.000 1.020 22 I CA -0.538 60.811 61.300 0.080 0.000 1.088 22 I CB 2.139 40.162 38.000 0.038 0.000 1.267 22 I HN 0.448 nan 8.210 nan 0.000 0.430 23 T N 3.651 118.238 114.554 0.056 0.000 2.888 23 T HA 0.064 4.413 4.350 -0.002 0.000 0.301 23 T C 0.167 174.890 174.700 0.038 0.000 1.001 23 T CA 0.296 62.421 62.100 0.042 0.000 1.147 23 T CB 0.067 68.959 68.868 0.040 0.000 0.931 23 T HN 0.838 nan 8.240 nan 0.000 0.541 24 T N 4.869 119.443 114.554 0.033 0.000 3.247 24 T HA -0.081 4.268 4.350 -0.002 0.000 0.434 24 T C -2.011 172.703 174.700 0.024 0.000 0.770 24 T CA -0.240 61.879 62.100 0.032 0.000 2.236 24 T CB -0.942 67.950 68.868 0.039 0.000 1.678 24 T HN 0.491 nan 8.240 nan 0.000 0.645 25 P HA 0.104 nan 4.420 nan 0.000 0.234 25 P C 0.343 177.640 177.300 -0.004 0.000 1.167 25 P CA 1.011 64.109 63.100 -0.003 0.000 0.763 25 P CB 0.436 32.133 31.700 -0.005 0.000 0.835 26 E N 0.078 120.290 120.200 0.020 0.000 2.274 26 E HA 0.275 4.624 4.350 -0.002 0.000 0.269 26 E C -0.863 175.777 176.600 0.067 0.000 0.891 26 E CA -0.618 55.803 56.400 0.035 0.000 0.784 26 E CB 1.295 31.034 29.700 0.064 0.000 1.225 26 E HN 0.060 nan 8.360 nan 0.000 0.412 27 E N 4.078 124.323 120.200 0.075 0.000 2.447 27 E HA 0.404 4.753 4.350 -0.002 0.000 0.279 27 E C -1.341 175.344 176.600 0.143 0.000 1.053 27 E CA -1.053 55.410 56.400 0.104 0.000 0.840 27 E CB 1.613 31.354 29.700 0.069 0.000 1.409 27 E HN 0.393 nan 8.360 nan 0.000 0.461 28 M N 1.811 121.493 119.600 0.136 0.000 2.456 28 M HA 0.561 5.040 4.480 -0.002 0.000 0.324 28 M C -1.858 174.491 176.300 0.081 0.000 1.124 28 M CA -0.777 54.607 55.300 0.141 0.000 0.959 28 M CB 1.417 34.101 32.600 0.139 0.000 1.692 28 M HN 0.636 nan 8.290 nan 0.000 0.444 29 I N 3.020 123.626 120.570 0.060 0.000 2.465 29 I HA 0.414 4.583 4.170 -0.002 0.000 0.291 29 I C -0.917 175.215 176.117 0.024 0.000 1.014 29 I CA -0.496 60.822 61.300 0.029 0.000 1.093 29 I CB 2.214 40.209 38.000 -0.008 0.000 1.267 29 I HN 0.712 nan 8.210 nan 0.000 0.431 30 E N 6.147 126.361 120.200 0.024 0.000 2.248 30 E HA 0.543 4.892 4.350 -0.002 0.000 0.267 30 E C -1.416 175.192 176.600 0.013 0.000 0.877 30 E CA -0.786 55.626 56.400 0.020 0.000 0.759 30 E CB 1.629 31.344 29.700 0.026 0.000 1.182 30 E HN 0.318 nan 8.360 nan 0.000 0.418 31 K N 0.935 121.340 120.400 0.007 0.000 2.533 31 K HA 0.571 4.891 4.320 -0.002 0.000 0.272 31 K C -1.199 175.405 176.600 0.006 0.000 0.985 31 K CA -0.842 55.449 56.287 0.005 0.000 0.876 31 K CB 1.829 34.328 32.500 -0.002 0.000 1.452 31 K HN 0.541 nan 8.250 nan 0.000 0.439 32 A N 1.106 123.929 122.820 0.006 0.000 2.322 32 A HA 0.300 4.619 4.320 -0.002 0.000 0.269 32 A C 0.093 177.680 177.584 0.006 0.000 1.094 32 A CA -0.280 51.762 52.037 0.007 0.000 0.807 32 A CB 0.291 19.295 19.000 0.006 0.000 1.047 32 A HN 0.633 nan 8.150 nan 0.000 0.487 33 K N 0.285 120.690 120.400 0.008 0.000 2.524 33 K HA 0.222 4.541 4.320 -0.002 0.000 0.279 33 K C 1.187 177.791 176.600 0.006 0.000 0.993 33 K CA 1.331 57.623 56.287 0.008 0.000 1.030 33 K CB -0.198 32.308 32.500 0.010 0.000 0.891 33 K HN 1.681 nan 8.250 nan 0.000 0.488 34 G N 2.615 111.419 108.800 0.006 0.000 2.225 34 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.254 34 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.254 34 G C -0.024 174.878 174.900 0.004 0.000 0.988 34 G CA 0.462 45.566 45.100 0.006 0.000 0.625 34 G HN 0.696 nan 8.290 nan 0.000 0.527 35 E N 0.061 120.263 120.200 0.003 0.000 2.602 35 E HA 0.568 4.917 4.350 -0.002 0.000 0.255 35 E C -0.288 176.312 176.600 0.000 0.000 1.268 35 E CA -0.142 56.259 56.400 0.002 0.000 1.007 35 E CB 0.599 30.300 29.700 0.002 0.000 1.208 35 E HN 0.097 nan 8.360 nan 0.000 0.584 36 T N 0.747 115.302 114.554 0.002 0.000 2.779 36 T HA 0.478 4.827 4.350 -0.002 0.000 0.280 36 T C -0.686 174.018 174.700 0.006 0.000 0.987 36 T CA -0.618 61.484 62.100 0.003 0.000 0.966 36 T CB 1.225 70.101 68.868 0.013 0.000 0.933 36 T HN 0.479 nan 8.240 nan 0.000 0.442 37 A N 3.192 126.000 122.820 -0.020 0.000 2.290 37 A HA 0.614 4.933 4.320 -0.002 0.000 0.310 37 A C -1.069 176.514 177.584 -0.002 0.000 1.202 37 A CA -0.562 51.458 52.037 -0.027 0.000 0.837 37 A CB 0.289 19.224 19.000 -0.109 0.000 1.139 37 A HN 0.852 nan 8.150 nan 0.000 0.509 38 Y N 3.311 123.560 120.300 -0.085 0.000 2.353 38 Y HA 0.559 5.108 4.550 -0.001 0.000 0.340 38 Y C -0.897 174.959 175.900 -0.072 0.000 0.972 38 Y CA -0.815 57.241 58.100 -0.073 0.000 1.157 38 Y CB 0.886 39.326 38.460 -0.034 0.000 1.157 38 Y HN 0.511 nan 8.280 nan 0.000 0.495 39 L N 10.006 130.882 121.223 -0.578 0.000 2.283 39 L HA 0.428 4.767 4.340 -0.002 0.000 0.281 39 L C -2.453 174.180 176.870 -0.396 0.000 1.033 39 L CA -2.078 52.521 54.840 -0.402 0.000 0.848 39 L CB 1.123 42.929 42.059 -0.422 0.000 1.226 39 L HN 0.526 nan 8.230 nan 0.000 0.429 40 P HA 0.124 nan 4.420 nan 0.000 0.280 40 P C -0.738 176.631 177.300 0.116 0.000 1.244 40 P CA -0.433 62.575 63.100 -0.153 0.000 0.784 40 P CB 1.355 33.053 31.700 -0.003 0.000 0.913 41 c N 5.327 124.036 118.600 0.183 0.000 3.078 41 c HA 0.325 4.894 4.570 -0.002 0.000 0.320 41 c C -1.030 173.182 174.090 0.203 0.000 1.039 41 c CA -0.683 55.760 56.329 0.190 0.000 1.386 41 c CB -0.213 42.429 42.510 0.221 0.000 1.836 41 c HN 0.386 nan 8.230 nan 0.000 0.514 42 K N 4.819 125.300 120.400 0.135 0.000 2.274 42 K HA 0.605 4.924 4.320 -0.002 0.000 0.262 42 K C -0.597 176.060 176.600 0.095 0.000 0.961 42 K CA -0.140 56.186 56.287 0.065 0.000 0.833 42 K CB 1.429 33.941 32.500 0.021 0.000 1.102 42 K HN 0.678 nan 8.250 nan 0.000 0.436 43 F N -1.270 118.687 119.950 0.012 0.000 2.556 43 F HA 0.718 5.244 4.527 -0.002 0.000 0.327 43 F C -0.306 175.498 175.800 0.007 0.000 1.059 43 F CA -0.862 57.141 58.000 0.005 0.000 0.953 43 F CB 1.681 40.680 39.000 -0.001 0.000 1.227 43 F HN 0.146 nan 8.300 nan 0.000 0.478 44 T N 3.395 118.087 114.554 0.230 0.000 2.881 44 T HA 0.545 4.894 4.350 -0.002 0.000 0.290 44 T C -0.460 174.384 174.700 0.241 0.000 1.000 44 T CA -0.587 61.596 62.100 0.137 0.000 0.978 44 T CB 1.424 70.336 68.868 0.073 0.000 0.997 44 T HN 0.587 nan 8.240 nan 0.000 0.443 45 L N 2.376 123.749 121.223 0.251 0.000 2.421 45 L HA 0.660 4.999 4.340 -0.002 0.000 0.263 45 L C 0.939 178.032 176.870 0.372 0.000 1.122 45 L CA -0.770 54.245 54.840 0.291 0.000 0.804 45 L CB 1.159 43.406 42.059 0.314 0.000 1.150 45 L HN 0.726 nan 8.230 nan 0.000 0.457 46 S N -0.152 115.705 115.700 0.262 0.000 2.718 46 S HA 0.477 4.947 4.470 -0.002 0.000 0.300 46 S C -2.206 172.332 174.600 -0.103 0.000 1.117 46 S CA -1.389 56.894 58.200 0.139 0.000 1.002 46 S CB 1.774 64.993 63.200 0.031 0.000 1.092 46 S HN 0.340 nan 8.310 nan 0.000 0.542 47 P HA -0.094 nan 4.420 nan 0.000 0.220 47 P C 1.198 178.342 177.300 -0.260 0.000 1.148 47 P CA 1.005 63.668 63.100 -0.728 0.000 0.803 47 P CB -0.011 31.229 31.700 -0.766 0.000 0.782 48 E N -0.805 119.302 120.200 -0.155 0.000 2.489 48 E HA -0.051 4.298 4.350 -0.002 0.000 0.193 48 E C -0.396 176.188 176.600 -0.027 0.000 1.057 48 E CA 0.472 56.825 56.400 -0.077 0.000 0.866 48 E CB -0.652 29.010 29.700 -0.063 0.000 0.916 48 E HN 0.182 nan 8.360 nan 0.000 0.500 49 D N 2.389 122.790 120.400 0.002 0.000 2.508 49 D HA 0.084 4.723 4.640 -0.002 0.000 0.224 49 D C 0.269 176.600 176.300 0.052 0.000 1.171 49 D CA 0.146 54.167 54.000 0.035 0.000 1.006 49 D CB 0.770 41.612 40.800 0.070 0.000 1.073 49 D HN 0.295 nan 8.370 nan 0.000 0.513 50 Q N 0.094 119.912 119.800 0.030 0.000 2.217 50 Q HA 0.198 4.537 4.340 -0.002 0.000 0.217 50 Q C 1.222 177.239 176.000 0.030 0.000 0.844 50 Q CA -0.305 55.519 55.803 0.036 0.000 0.957 50 Q CB 1.203 29.954 28.738 0.022 0.000 1.127 50 Q HN 0.304 nan 8.270 nan 0.000 0.503 51 G N 2.363 111.175 108.800 0.020 0.000 2.588 51 G HA2 0.258 4.217 3.960 -0.002 0.000 0.278 51 G HA3 0.258 4.217 3.960 -0.002 0.000 0.278 51 G C -2.465 172.446 174.900 0.019 0.000 1.307 51 G CA -0.942 44.165 45.100 0.012 0.000 1.016 51 G HN -0.076 nan 8.290 nan 0.000 0.503 52 P HA 0.150 nan 4.420 nan 0.000 0.276 52 P C -0.276 177.033 177.300 0.015 0.000 1.235 52 P CA -0.542 62.565 63.100 0.012 0.000 0.772 52 P CB 1.271 32.964 31.700 -0.011 0.000 0.871 53 L N 3.553 124.809 121.223 0.056 0.000 2.499 53 L HA 0.209 4.548 4.340 -0.002 0.000 0.273 53 L C 0.077 176.990 176.870 0.072 0.000 1.195 53 L CA 1.120 56.007 54.840 0.077 0.000 0.882 53 L CB -0.417 41.760 42.059 0.197 0.000 1.133 53 L HN 0.361 nan 8.230 nan 0.000 0.483 54 D N 5.285 125.707 120.400 0.036 0.000 2.964 54 D HA 0.441 5.080 4.640 -0.002 0.000 0.234 54 D C -1.249 175.089 176.300 0.063 0.000 1.223 54 D CA -0.269 53.764 54.000 0.054 0.000 0.889 54 D CB 1.598 42.396 40.800 -0.003 0.000 1.609 54 D HN 0.442 nan 8.370 nan 0.000 0.523 55 I N 2.161 122.846 120.570 0.191 0.000 2.533 55 I HA 0.318 4.487 4.170 -0.002 0.000 0.290 55 I C -0.374 175.914 176.117 0.285 0.000 1.056 55 I CA -0.590 60.819 61.300 0.182 0.000 1.057 55 I CB 2.516 40.663 38.000 0.244 0.000 1.240 55 I HN 0.198 nan 8.210 nan 0.000 0.423 56 E N 4.965 125.249 120.200 0.140 0.000 2.293 56 E HA 0.460 4.809 4.350 -0.002 0.000 0.270 56 E C -2.071 174.575 176.600 0.077 0.000 0.879 56 E CA -0.634 55.851 56.400 0.143 0.000 0.756 56 E CB 1.828 31.543 29.700 0.025 0.000 1.208 56 E HN 0.406 nan 8.360 nan 0.000 0.428 57 W N 3.773 125.059 121.300 -0.024 0.000 2.689 57 W HA 0.471 5.131 4.660 -0.001 0.000 0.340 57 W C -0.886 175.568 176.519 -0.108 0.000 1.060 57 W CA -0.566 56.753 57.345 -0.045 0.000 1.218 57 W CB 1.186 30.624 29.460 -0.038 0.000 1.410 57 W HN 0.276 nan 8.180 nan 0.000 0.528 58 L N 4.106 125.416 121.223 0.144 0.000 2.354 58 L HA 0.619 4.958 4.340 -0.002 0.000 0.264 58 L C -0.580 176.250 176.870 -0.067 0.000 1.008 58 L CA -1.350 53.488 54.840 -0.003 0.000 0.819 58 L CB 1.385 43.415 42.059 -0.048 0.000 1.339 58 L HN 0.480 nan 8.230 nan 0.000 0.420 59 I N 0.340 120.799 120.570 -0.185 0.000 2.569 59 I HA 0.474 4.643 4.170 -0.002 0.000 0.296 59 I C -0.567 175.409 176.117 -0.235 0.000 1.028 59 I CA -0.007 61.064 61.300 -0.381 0.000 1.082 59 I CB 2.030 39.705 38.000 -0.542 0.000 1.264 59 I HN 0.583 nan 8.210 nan 0.000 0.429 60 S N 7.958 123.523 115.700 -0.225 0.000 2.532 60 S HA 0.441 4.910 4.470 -0.002 0.000 0.256 60 S C -2.548 171.990 174.600 -0.103 0.000 1.298 60 S CA -1.045 57.086 58.200 -0.116 0.000 1.166 60 S CB 1.058 64.222 63.200 -0.061 0.000 1.022 60 S HN 0.402 nan 8.310 nan 0.000 0.480 61 P HA 0.229 nan 4.420 nan 0.000 0.271 61 P C 0.476 177.769 177.300 -0.011 0.000 1.216 61 P CA -0.253 62.815 63.100 -0.054 0.000 0.776 61 P CB 0.672 32.344 31.700 -0.047 0.000 0.881 62 A N 3.186 126.016 122.820 0.016 0.000 1.969 62 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 62 A C 1.439 179.031 177.584 0.014 0.000 1.169 62 A CA 1.769 53.821 52.037 0.024 0.000 0.635 62 A CB -1.093 17.931 19.000 0.040 0.000 0.810 62 A HN 0.620 nan 8.150 nan 0.000 0.445 63 D N -0.523 119.884 120.400 0.011 0.000 2.336 63 D HA 0.077 4.716 4.640 -0.002 0.000 0.229 63 D C 0.032 176.333 176.300 0.001 0.000 1.061 63 D CA 0.410 54.415 54.000 0.007 0.000 0.875 63 D CB -0.587 40.219 40.800 0.010 0.000 0.904 63 D HN 0.578 nan 8.370 nan 0.000 0.525 64 N N -1.744 116.955 118.700 -0.003 0.000 3.020 64 N HA 0.091 4.830 4.740 -0.002 0.000 0.248 64 N C -0.043 175.462 175.510 -0.008 0.000 1.480 64 N CA -0.771 52.275 53.050 -0.006 0.000 0.874 64 N CB 0.555 39.037 38.487 -0.009 0.000 1.433 64 N HN -0.199 nan 8.380 nan 0.000 0.530 65 Q N -0.516 119.279 119.800 -0.008 0.000 2.432 65 Q HA 0.133 4.472 4.340 -0.002 0.000 0.205 65 Q C -0.331 175.662 176.000 -0.012 0.000 0.945 65 Q CA 0.559 56.357 55.803 -0.008 0.000 0.924 65 Q CB 0.095 28.829 28.738 -0.006 0.000 1.016 65 Q HN 0.402 nan 8.270 nan 0.000 0.503 66 K N 1.300 121.690 120.400 -0.016 0.000 2.382 66 K HA 0.159 4.478 4.320 -0.002 0.000 0.275 66 K C -0.273 176.309 176.600 -0.030 0.000 1.009 66 K CA -0.030 56.244 56.287 -0.022 0.000 0.970 66 K CB 0.908 33.393 32.500 -0.025 0.000 0.934 66 K HN -0.082 nan 8.250 nan 0.000 0.479 67 V N -1.759 118.137 119.914 -0.031 0.000 3.078 67 V HA 0.329 4.448 4.120 -0.002 0.000 0.311 67 V C -0.824 175.243 176.094 -0.044 0.000 1.138 67 V CA -1.106 61.171 62.300 -0.038 0.000 1.007 67 V CB 1.905 33.712 31.823 -0.026 0.000 1.045 67 V HN 0.820 nan 8.190 nan 0.000 0.432 68 D N 0.768 121.135 120.400 -0.056 0.000 2.689 68 D HA -0.133 4.506 4.640 -0.002 0.000 0.237 68 D C -0.019 176.244 176.300 -0.061 0.000 1.148 68 D CA 1.081 55.046 54.000 -0.058 0.000 0.656 68 D CB -0.706 40.068 40.800 -0.045 0.000 1.050 68 D HN 0.772 nan 8.370 nan 0.000 0.426 69 Q N -0.140 119.616 119.800 -0.073 0.000 2.274 69 Q HA 0.387 4.726 4.340 -0.002 0.000 0.256 69 Q C 0.457 176.395 176.000 -0.102 0.000 0.927 69 Q CA -0.575 55.187 55.803 -0.068 0.000 0.939 69 Q CB 1.696 30.400 28.738 -0.058 0.000 1.201 69 Q HN 0.080 nan 8.270 nan 0.000 0.426 70 V N 4.959 124.786 119.914 -0.145 0.000 2.585 70 V HA 0.008 4.127 4.120 -0.002 0.000 0.296 70 V C 1.560 177.451 176.094 -0.339 0.000 1.035 70 V CA 0.457 62.574 62.300 -0.305 0.000 1.084 70 V CB 0.152 31.646 31.823 -0.548 0.000 0.953 70 V HN 0.792 nan 8.190 nan 0.000 0.483 71 I N 2.609 123.029 120.570 -0.248 0.000 4.139 71 I HA 0.560 4.730 4.170 -0.002 0.000 0.320 71 I C 0.427 176.512 176.117 -0.052 0.000 1.290 71 I CA 0.595 61.834 61.300 -0.101 0.000 1.253 71 I CB 0.741 38.714 38.000 -0.044 0.000 1.122 71 I HN 0.491 nan 8.210 nan 0.000 0.421 72 I N 1.107 121.601 120.570 -0.126 0.000 2.882 72 I HA 0.496 4.665 4.170 -0.002 0.000 0.298 72 I C -2.403 173.804 176.117 0.149 0.000 1.462 72 I CA -0.840 60.490 61.300 0.049 0.000 1.000 72 I CB 2.783 40.641 38.000 -0.236 0.000 1.340 72 I HN 0.083 nan 8.210 nan 0.000 0.462 73 L N 6.329 127.808 121.223 0.428 0.000 2.482 73 L HA 0.528 4.867 4.340 -0.002 0.000 0.263 73 L C -2.176 175.114 176.870 0.700 0.000 0.957 73 L CA -0.334 54.806 54.840 0.500 0.000 0.836 73 L CB 1.840 44.144 42.059 0.408 0.000 1.324 73 L HN 0.513 nan 8.230 nan 0.000 0.406 74 Y N 3.952 124.537 120.300 0.475 0.000 2.328 74 Y HA 0.782 5.332 4.550 -0.001 0.000 0.333 74 Y C -0.808 175.214 175.900 0.202 0.000 0.958 74 Y CA -0.129 58.145 58.100 0.290 0.000 1.167 74 Y CB 1.535 40.019 38.460 0.039 0.000 1.151 74 Y HN 0.704 nan 8.280 nan 0.000 0.470 75 S N 3.698 119.265 115.700 -0.220 0.000 2.543 75 S HA 0.507 4.976 4.470 -0.002 0.000 0.273 75 S C 0.058 174.530 174.600 -0.214 0.000 1.152 75 S CA -0.077 58.005 58.200 -0.197 0.000 0.910 75 S CB 0.787 63.994 63.200 0.012 0.000 1.105 75 S HN 1.742 nan 8.310 nan 0.000 0.465 76 G N 3.365 112.032 108.800 -0.223 0.000 2.283 76 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.280 76 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.280 76 G C 0.289 175.076 174.900 -0.187 0.000 1.029 76 G CA 1.229 46.245 45.100 -0.140 0.000 0.840 76 G HN 1.572 nan 8.290 nan 0.000 0.505 77 D N -1.909 118.249 120.400 -0.402 0.000 3.012 77 D HA -0.163 4.476 4.640 -0.002 0.000 0.222 77 D C 0.530 176.754 176.300 -0.126 0.000 1.167 77 D CA 2.134 55.973 54.000 -0.267 0.000 0.854 77 D CB -0.762 40.023 40.800 -0.025 0.000 1.107 77 D HN 0.879 nan 8.370 nan 0.000 0.421 78 K N -0.069 120.192 120.400 -0.231 0.000 2.375 78 K HA 0.623 4.942 4.320 -0.002 0.000 0.249 78 K C -0.116 176.409 176.600 -0.124 0.000 0.942 78 K CA -0.953 55.232 56.287 -0.169 0.000 0.806 78 K CB 1.890 34.214 32.500 -0.294 0.000 1.227 78 K HN 0.025 nan 8.250 nan 0.000 0.430 79 I N 2.677 123.194 120.570 -0.088 0.000 2.359 79 I HA 0.270 4.439 4.170 -0.002 0.000 0.294 79 I C -1.056 174.942 176.117 -0.199 0.000 0.987 79 I CA -0.796 60.576 61.300 0.120 0.000 1.225 79 I CB 0.672 38.861 38.000 0.316 0.000 1.366 79 I HN 0.443 nan 8.210 nan 0.000 0.466 80 Y N 4.568 125.032 120.300 0.275 0.000 2.338 80 Y HA 0.242 4.791 4.550 -0.001 0.000 0.328 80 Y C 0.056 176.141 175.900 0.308 0.000 0.965 80 Y CA -0.829 57.388 58.100 0.196 0.000 1.208 80 Y CB 0.968 39.471 38.460 0.071 0.000 1.132 80 Y HN 0.627 nan 8.280 nan 0.000 0.469 81 D N -1.030 119.559 120.400 0.315 0.000 3.203 81 D HA -0.015 4.624 4.640 -0.002 0.000 0.249 81 D C 0.784 177.192 176.300 0.180 0.000 1.522 81 D CA 0.373 54.507 54.000 0.222 0.000 1.248 81 D CB -0.163 40.672 40.800 0.058 0.000 1.126 81 D HN 0.242 nan 8.370 nan 0.000 0.326 82 D N -0.633 119.832 120.400 0.110 0.000 2.310 82 D HA -0.120 4.519 4.640 -0.002 0.000 0.212 82 D C 1.553 177.880 176.300 0.045 0.000 0.965 82 D CA 0.489 54.529 54.000 0.067 0.000 0.879 82 D CB -0.426 40.415 40.800 0.068 0.000 0.921 82 D HN 0.261 nan 8.370 nan 0.000 0.510 83 Y N 0.633 120.888 120.300 -0.075 0.000 2.181 83 Y HA -0.267 4.282 4.550 -0.002 0.000 0.284 83 Y C 0.071 175.773 175.900 -0.330 0.000 1.179 83 Y CA 1.242 59.203 58.100 -0.232 0.000 1.179 83 Y CB -0.229 38.014 38.460 -0.361 0.000 0.973 83 Y HN -0.111 nan 8.280 nan 0.000 0.519 84 Y N 1.831 122.211 120.300 0.135 0.000 2.336 84 Y HA 0.210 4.759 4.550 -0.002 0.000 0.335 84 Y C -1.126 174.756 175.900 -0.031 0.000 1.046 84 Y CA -3.071 55.055 58.100 0.043 0.000 1.198 84 Y CB 0.324 38.846 38.460 0.104 0.000 1.182 84 Y HN 0.004 nan 8.280 nan 0.000 0.502 85 P HA -0.130 nan 4.420 nan 0.000 0.219 85 P C -0.374 176.942 177.300 0.026 0.000 1.150 85 P CA 1.061 64.166 63.100 0.008 0.000 0.814 85 P CB 0.391 32.079 31.700 -0.020 0.000 0.787 86 D N 1.459 121.885 120.400 0.044 0.000 2.401 86 D HA 0.085 4.724 4.640 -0.002 0.000 0.254 86 D C 0.907 177.215 176.300 0.013 0.000 1.192 86 D CA 0.136 54.145 54.000 0.015 0.000 0.885 86 D CB 0.567 41.363 40.800 -0.007 0.000 1.147 86 D HN -0.115 nan 8.370 nan 0.000 0.478 87 L N 1.113 122.338 121.223 0.004 0.000 4.232 87 L HA -0.295 4.044 4.340 -0.002 0.000 0.415 87 L C 0.866 177.719 176.870 -0.028 0.000 1.168 87 L CA 0.939 55.776 54.840 -0.006 0.000 0.966 87 L CB -2.161 39.897 42.059 -0.002 0.000 2.052 87 L HN 0.581 nan 8.230 nan 0.000 0.887 88 K N 0.048 120.442 120.400 -0.010 0.000 2.489 88 K HA 0.355 4.674 4.320 -0.002 0.000 0.278 88 K C 1.387 177.980 176.600 -0.011 0.000 1.000 88 K CA 0.532 56.811 56.287 -0.014 0.000 1.012 88 K CB 0.171 32.669 32.500 -0.004 0.000 0.903 88 K HN 0.493 nan 8.250 nan 0.000 0.485 89 G N 2.731 111.526 108.800 -0.008 0.000 2.212 89 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.266 89 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.266 89 G C 0.828 175.788 174.900 0.099 0.000 0.978 89 G CA 0.500 45.639 45.100 0.065 0.000 0.632 89 G HN 0.723 nan 8.290 nan 0.000 0.537 90 R N -1.130 119.353 120.500 -0.029 0.000 2.521 90 R HA 0.451 4.790 4.340 -0.002 0.000 0.289 90 R C 0.026 176.263 176.300 -0.105 0.000 0.936 90 R CA 0.476 56.579 56.100 0.005 0.000 1.089 90 R CB 1.629 31.932 30.300 0.005 0.000 1.348 90 R HN 0.420 nan 8.270 nan 0.000 0.536 91 V N 1.603 121.296 119.914 -0.368 0.000 2.487 91 V HA 0.444 4.563 4.120 -0.002 0.000 0.298 91 V C -1.598 174.039 176.094 -0.761 0.000 1.028 91 V CA -0.561 61.499 62.300 -0.400 0.000 0.860 91 V CB 1.493 33.147 31.823 -0.282 0.000 0.991 91 V HN 0.263 nan 8.190 nan 0.000 0.427 92 H N 4.521 123.481 119.070 -0.184 0.000 3.016 92 H HA 0.528 5.083 4.556 -0.002 0.000 0.362 92 H C -1.116 174.096 175.328 -0.194 0.000 1.233 92 H CA -0.556 55.401 56.048 -0.152 0.000 1.124 92 H CB 1.352 31.098 29.762 -0.026 0.000 1.850 92 H HN 0.566 nan 8.280 nan 0.000 0.549 93 F N 0.887 120.897 119.950 0.099 0.000 2.518 93 F HA 0.057 4.583 4.527 -0.002 0.000 0.359 93 F C 1.904 177.747 175.800 0.071 0.000 1.118 93 F CA 0.515 58.548 58.000 0.054 0.000 1.287 93 F CB 0.887 39.929 39.000 0.071 0.000 1.132 93 F HN 0.719 nan 8.300 nan 0.000 0.587 94 T N -2.370 112.355 114.554 0.285 0.000 3.031 94 T HA 0.029 4.378 4.350 -0.002 0.000 0.254 94 T C 0.977 175.775 174.700 0.164 0.000 1.060 94 T CA 0.335 62.565 62.100 0.216 0.000 1.135 94 T CB -0.089 68.960 68.868 0.300 0.000 0.896 94 T HN 0.402 nan 8.240 nan 0.000 0.472 95 S N 2.450 118.241 115.700 0.153 0.000 2.601 95 S HA 0.295 4.764 4.470 -0.002 0.000 0.271 95 S C 1.060 175.674 174.600 0.024 0.000 1.305 95 S CA -0.595 57.644 58.200 0.066 0.000 1.022 95 S CB 0.514 63.731 63.200 0.028 0.000 0.940 95 S HN 0.578 nan 8.310 nan 0.000 0.525 96 N N 1.948 120.649 118.700 0.001 0.000 2.336 96 N HA 0.120 4.859 4.740 -0.002 0.000 0.189 96 N C -0.705 174.779 175.510 -0.043 0.000 1.113 96 N CA -0.006 53.036 53.050 -0.013 0.000 0.858 96 N CB 0.125 38.609 38.487 -0.005 0.000 0.970 96 N HN 0.467 nan 8.380 nan 0.000 0.471 97 D N 0.310 120.670 120.400 -0.066 0.000 2.586 97 D HA 0.191 4.830 4.640 -0.002 0.000 0.254 97 D C 0.853 177.076 176.300 -0.128 0.000 1.248 97 D CA -0.373 53.576 54.000 -0.085 0.000 0.843 97 D CB 0.184 40.950 40.800 -0.057 0.000 1.332 97 D HN -0.070 nan 8.370 nan 0.000 0.523 98 L N 1.130 122.213 121.223 -0.232 0.000 2.079 98 L HA -0.140 4.199 4.340 -0.002 0.000 0.210 98 L C 2.001 178.815 176.870 -0.092 0.000 1.081 98 L CA 0.995 55.669 54.840 -0.277 0.000 0.752 98 L CB -0.257 41.370 42.059 -0.721 0.000 0.896 98 L HN 0.230 nan 8.230 nan 0.000 0.433 99 K N 0.235 120.593 120.400 -0.070 0.000 2.360 99 K HA -0.117 4.202 4.320 -0.002 0.000 0.201 99 K C 2.058 178.657 176.600 -0.002 0.000 1.046 99 K CA 1.450 57.772 56.287 0.058 0.000 0.945 99 K CB -0.141 32.397 32.500 0.065 0.000 0.750 99 K HN 0.370 nan 8.250 nan 0.000 0.464 100 S N -0.619 115.023 115.700 -0.097 0.000 2.607 100 S HA 0.076 4.545 4.470 -0.002 0.000 0.224 100 S C 1.280 175.675 174.600 -0.341 0.000 0.969 100 S CA 0.444 58.547 58.200 -0.161 0.000 0.927 100 S CB 0.257 63.384 63.200 -0.122 0.000 0.772 100 S HN 0.422 nan 8.310 nan 0.000 0.533 101 G N 0.435 108.860 108.800 -0.624 0.000 2.175 101 G HA2 -0.142 3.817 3.960 -0.002 0.000 0.182 101 G HA3 -0.142 3.817 3.960 -0.002 0.000 0.182 101 G C -0.478 173.907 174.900 -0.859 0.000 1.003 101 G CA -0.048 44.214 45.100 -1.397 0.000 0.666 101 G HN 0.556 nan 8.290 nan 0.000 0.506 102 D N 0.644 120.853 120.400 -0.319 0.000 2.464 102 D HA 0.689 5.328 4.640 -0.002 0.000 0.243 102 D C 0.887 177.270 176.300 0.138 0.000 1.104 102 D CA 0.245 54.226 54.000 -0.031 0.000 0.883 102 D CB 0.744 41.538 40.800 -0.011 0.000 1.050 102 D HN 0.403 nan 8.370 nan 0.000 0.524 103 A N 2.569 125.582 122.820 0.321 0.000 2.379 103 A HA 0.237 4.556 4.320 -0.002 0.000 0.236 103 A C 0.822 178.807 177.584 0.667 0.000 1.272 103 A CA -0.298 52.014 52.037 0.458 0.000 0.886 103 A CB 0.006 19.287 19.000 0.467 0.000 0.962 103 A HN 0.390 nan 8.150 nan 0.000 0.504 104 S N 0.417 116.370 115.700 0.422 0.000 2.579 104 S HA 0.471 4.940 4.470 -0.002 0.000 0.275 104 S C 0.227 174.909 174.600 0.137 0.000 1.345 104 S CA 0.170 58.522 58.200 0.253 0.000 1.031 104 S CB 0.434 63.626 63.200 -0.014 0.000 0.892 104 S HN 0.593 nan 8.310 nan 0.000 0.529 105 I N -0.356 120.037 120.570 -0.294 0.000 3.002 105 I HA 0.674 4.843 4.170 -0.002 0.000 0.310 105 I C -0.851 175.048 176.117 -0.364 0.000 1.087 105 I CA -1.146 59.890 61.300 -0.441 0.000 1.017 105 I CB 2.198 39.605 38.000 -0.988 0.000 1.226 105 I HN 0.608 nan 8.210 nan 0.000 0.443 106 N N 2.267 120.845 118.700 -0.204 0.000 2.265 106 N HA 0.588 5.327 4.740 -0.002 0.000 0.300 106 N C -1.613 173.816 175.510 -0.135 0.000 1.148 106 N CA -0.647 52.333 53.050 -0.116 0.000 0.772 106 N CB 2.849 41.369 38.487 0.054 0.000 1.434 106 N HN 0.519 nan 8.380 nan 0.000 0.481 107 V N 0.875 120.714 119.914 -0.126 0.000 2.407 107 V HA 0.358 4.477 4.120 -0.002 0.000 0.291 107 V C 0.403 176.475 176.094 -0.037 0.000 1.018 107 V CA -0.636 61.603 62.300 -0.101 0.000 0.842 107 V CB 1.066 32.797 31.823 -0.153 0.000 0.996 107 V HN 0.926 nan 8.190 nan 0.000 0.426 108 T N 1.091 115.648 114.554 0.005 0.000 2.902 108 T HA 0.422 4.771 4.350 -0.002 0.000 0.280 108 T C 0.506 175.214 174.700 0.012 0.000 0.992 108 T CA -0.487 61.624 62.100 0.018 0.000 1.015 108 T CB 0.809 69.703 68.868 0.043 0.000 1.044 108 T HN 0.667 nan 8.240 nan 0.000 0.520 109 N N 0.454 119.161 118.700 0.011 0.000 2.686 109 N HA -0.149 4.590 4.740 -0.002 0.000 0.261 109 N C -0.582 174.934 175.510 0.009 0.000 1.001 109 N CA 0.171 53.227 53.050 0.010 0.000 0.764 109 N CB -1.672 36.824 38.487 0.014 0.000 0.898 109 N HN 0.731 nan 8.380 nan 0.000 0.544 110 L N 0.667 121.892 121.223 0.004 0.000 2.525 110 L HA -0.043 4.296 4.340 -0.002 0.000 0.278 110 L C 1.071 177.948 176.870 0.013 0.000 1.218 110 L CA 0.568 55.411 54.840 0.005 0.000 0.878 110 L CB 0.309 42.367 42.059 -0.002 0.000 1.127 110 L HN 0.291 nan 8.230 nan 0.000 0.492 111 Q N 2.813 122.625 119.800 0.020 0.000 2.351 111 Q HA 0.328 4.667 4.340 -0.002 0.000 0.273 111 Q C 0.860 176.877 176.000 0.029 0.000 1.077 111 Q CA -0.747 55.069 55.803 0.022 0.000 0.843 111 Q CB 2.003 30.754 28.738 0.022 0.000 1.367 111 Q HN 0.583 nan 8.270 nan 0.000 0.449 112 L N 0.575 121.813 121.223 0.025 0.000 2.127 112 L HA -0.213 4.127 4.340 -0.002 0.000 0.211 112 L C 1.983 178.875 176.870 0.036 0.000 1.089 112 L CA 1.683 56.541 54.840 0.029 0.000 0.757 112 L CB -0.433 41.639 42.059 0.022 0.000 0.899 112 L HN 0.635 nan 8.230 nan 0.000 0.434 113 S N -1.715 114.004 115.700 0.033 0.000 2.507 113 S HA -0.123 4.346 4.470 -0.002 0.000 0.235 113 S C 1.239 175.870 174.600 0.050 0.000 0.988 113 S CA 0.776 58.995 58.200 0.033 0.000 0.944 113 S CB -0.312 62.901 63.200 0.022 0.000 0.762 113 S HN 0.380 nan 8.310 nan 0.000 0.526 114 D N 1.364 121.807 120.400 0.071 0.000 2.347 114 D HA 0.211 4.850 4.640 -0.002 0.000 0.215 114 D C 0.523 176.939 176.300 0.195 0.000 0.976 114 D CA 0.087 54.166 54.000 0.132 0.000 0.884 114 D CB -0.241 40.632 40.800 0.121 0.000 0.915 114 D HN 0.476 nan 8.370 nan 0.000 0.526 115 I N 0.839 121.486 120.570 0.130 0.000 2.683 115 I HA 0.232 4.402 4.170 -0.002 0.000 0.286 115 I C 1.298 177.508 176.117 0.155 0.000 1.175 115 I CA 0.576 61.963 61.300 0.145 0.000 1.429 115 I CB 0.532 38.585 38.000 0.088 0.000 1.371 115 I HN 0.005 nan 8.210 nan 0.000 0.569 116 G N 4.011 112.946 108.800 0.225 0.000 2.333 116 G HA2 0.165 4.124 3.960 -0.002 0.000 0.288 116 G HA3 0.165 4.124 3.960 -0.002 0.000 0.288 116 G C -1.248 173.791 174.900 0.233 0.000 1.286 116 G CA -0.717 44.471 45.100 0.147 0.000 0.865 116 G HN 0.379 nan 8.290 nan 0.000 0.506 117 T N 1.005 115.621 114.554 0.103 0.000 2.749 117 T HA 0.597 4.946 4.350 -0.002 0.000 0.287 117 T C -1.274 173.420 174.700 -0.010 0.000 0.970 117 T CA 0.153 62.314 62.100 0.102 0.000 0.980 117 T CB 0.641 69.554 68.868 0.075 0.000 0.924 117 T HN 0.331 nan 8.240 nan 0.000 0.456 118 Y N 2.186 122.495 120.300 0.016 0.000 2.341 118 Y HA 0.463 5.013 4.550 -0.001 0.000 0.337 118 Y C 0.516 176.470 175.900 0.090 0.000 1.014 118 Y CA -0.907 57.267 58.100 0.125 0.000 1.111 118 Y CB 1.478 40.071 38.460 0.222 0.000 1.194 118 Y HN 0.498 nan 8.280 nan 0.000 0.462 119 Q N 2.652 122.547 119.800 0.158 0.000 2.331 119 Q HA 0.492 4.831 4.340 -0.002 0.000 0.267 119 Q C -1.433 174.372 176.000 -0.326 0.000 1.006 119 Q CA -0.671 55.086 55.803 -0.076 0.000 0.818 119 Q CB 1.523 30.207 28.738 -0.090 0.000 1.276 119 Q HN 0.876 nan 8.270 nan 0.000 0.450 120 c N 5.062 123.193 118.600 -0.782 0.000 2.273 120 c HA 0.538 5.107 4.570 -0.002 0.000 0.328 120 c C -0.842 172.882 174.090 -0.610 0.000 1.275 120 c CA -0.362 55.169 56.329 -1.331 0.000 1.704 120 c CB -0.396 41.110 42.510 -1.674 0.000 2.326 120 c HN 0.781 nan 8.230 nan 0.000 0.517 121 K N 5.152 125.280 120.400 -0.454 0.000 2.358 121 K HA 0.662 4.981 4.320 -0.002 0.000 0.260 121 K C -1.198 175.270 176.600 -0.221 0.000 0.956 121 K CA -0.491 55.643 56.287 -0.255 0.000 0.834 121 K CB 1.996 34.395 32.500 -0.168 0.000 1.102 121 K HN 0.510 nan 8.250 nan 0.000 0.431 122 V N 3.187 122.968 119.914 -0.222 0.000 2.495 122 V HA 0.399 4.518 4.120 -0.002 0.000 0.298 122 V C -0.505 175.457 176.094 -0.220 0.000 1.031 122 V CA -0.810 61.321 62.300 -0.281 0.000 0.871 122 V CB 1.656 33.205 31.823 -0.458 0.000 0.988 122 V HN 0.663 nan 8.190 nan 0.000 0.432 123 K N 3.706 123.992 120.400 -0.190 0.000 2.378 123 K HA 0.658 4.977 4.320 -0.002 0.000 0.252 123 K C -1.035 175.496 176.600 -0.115 0.000 0.931 123 K CA -0.794 55.419 56.287 -0.123 0.000 0.794 123 K CB 1.666 34.119 32.500 -0.077 0.000 1.181 123 K HN 0.627 nan 8.250 nan 0.000 0.425 124 K N 3.200 123.553 120.400 -0.079 0.000 2.764 124 K HA 0.346 4.665 4.320 -0.002 0.000 0.239 124 K C -1.235 175.356 176.600 -0.015 0.000 1.048 124 K CA -0.492 55.774 56.287 -0.035 0.000 1.057 124 K CB 1.329 33.820 32.500 -0.015 0.000 1.251 124 K HN 0.752 nan 8.250 nan 0.000 0.524 125 A N 3.998 126.809 122.820 -0.015 0.000 2.565 125 A HA 0.157 4.477 4.320 -0.002 0.000 0.237 125 A C -1.624 175.955 177.584 -0.008 0.000 1.053 125 A CA -0.628 51.400 52.037 -0.015 0.000 0.755 125 A CB -0.057 18.934 19.000 -0.014 0.000 0.980 125 A HN 0.627 nan 8.150 nan 0.000 0.506 126 P HA 0.081 nan 4.420 nan 0.000 0.255 126 P C 0.730 178.018 177.300 -0.020 0.000 1.248 126 P CA 0.598 63.687 63.100 -0.017 0.000 0.807 126 P CB -0.059 31.631 31.700 -0.017 0.000 1.150 127 G N 0.864 109.653 108.800 -0.018 0.000 2.442 127 G HA2 0.433 4.392 3.960 -0.002 0.000 0.249 127 G HA3 0.433 4.392 3.960 -0.002 0.000 0.249 127 G C -0.351 174.525 174.900 -0.039 0.000 1.263 127 G CA -0.093 44.995 45.100 -0.020 0.000 0.846 127 G HN 0.126 nan 8.290 nan 0.000 0.555 128 V N -0.938 118.951 119.914 -0.041 0.000 2.888 128 V HA 0.954 5.073 4.120 -0.002 0.000 0.309 128 V C -0.228 175.832 176.094 -0.057 0.000 1.114 128 V CA -0.673 61.591 62.300 -0.060 0.000 0.940 128 V CB 1.263 33.054 31.823 -0.054 0.000 1.021 128 V HN 1.695 nan 8.190 nan 0.000 0.426 129 A N 3.142 125.914 122.820 -0.080 0.000 2.572 129 A HA 0.934 5.253 4.320 -0.002 0.000 0.295 129 A C -1.215 176.308 177.584 -0.102 0.000 1.072 129 A CA -0.772 51.223 52.037 -0.069 0.000 0.691 129 A CB 1.996 20.969 19.000 -0.045 0.000 1.291 129 A HN 0.914 nan 8.150 nan 0.000 0.404 130 N N 0.634 119.278 118.700 -0.093 0.000 2.262 130 N HA 0.565 5.304 4.740 -0.002 0.000 0.295 130 N C -1.274 174.165 175.510 -0.119 0.000 1.161 130 N CA -0.542 52.431 53.050 -0.127 0.000 0.767 130 N CB 2.499 40.922 38.487 -0.106 0.000 1.499 130 N HN 0.741 nan 8.380 nan 0.000 0.476 131 K N 0.834 121.130 120.400 -0.173 0.000 2.464 131 K HA 0.427 4.746 4.320 -0.002 0.000 0.253 131 K C -1.405 175.099 176.600 -0.160 0.000 0.933 131 K CA -0.620 55.580 56.287 -0.145 0.000 0.801 131 K CB 1.980 34.390 32.500 -0.151 0.000 1.271 131 K HN 0.328 nan 8.250 nan 0.000 0.430 132 K N 3.725 124.058 120.400 -0.112 0.000 2.292 132 K HA 0.492 4.811 4.320 -0.002 0.000 0.257 132 K C -0.904 175.598 176.600 -0.163 0.000 0.940 132 K CA -0.679 55.523 56.287 -0.142 0.000 0.811 132 K CB 1.597 33.998 32.500 -0.166 0.000 1.120 132 K HN 0.480 nan 8.250 nan 0.000 0.428 133 I N 3.241 123.737 120.570 -0.124 0.000 2.436 133 I HA 0.203 4.372 4.170 -0.002 0.000 0.289 133 I C -0.407 175.609 176.117 -0.168 0.000 1.010 133 I CA -0.884 60.362 61.300 -0.090 0.000 1.098 133 I CB 1.360 39.407 38.000 0.079 0.000 1.266 133 I HN 0.463 nan 8.210 nan 0.000 0.434 134 H N 6.439 125.579 119.070 0.117 0.000 2.705 134 H HA 0.290 4.845 4.556 -0.002 0.000 0.291 134 H C -0.678 174.706 175.328 0.094 0.000 1.085 134 H CA -0.649 55.471 56.048 0.120 0.000 1.357 134 H CB 1.730 31.538 29.762 0.078 0.000 1.419 134 H HN 0.273 nan 8.280 nan 0.000 0.462 135 L N 4.934 126.278 121.223 0.202 0.000 2.275 135 L HA 0.292 4.631 4.340 -0.002 0.000 0.288 135 L C -0.764 176.171 176.870 0.108 0.000 1.046 135 L CA -0.490 54.396 54.840 0.077 0.000 0.805 135 L CB 1.132 43.143 42.059 -0.080 0.000 1.193 135 L HN 0.263 nan 8.230 nan 0.000 0.426 136 V N 5.853 125.806 119.914 0.066 0.000 2.495 136 V HA 0.532 4.651 4.120 -0.002 0.000 0.298 136 V C -0.488 175.626 176.094 0.034 0.000 1.031 136 V CA -0.709 61.626 62.300 0.058 0.000 0.871 136 V CB 1.936 33.790 31.823 0.052 0.000 0.988 136 V HN 0.513 nan 8.190 nan 0.000 0.432 137 V N 6.322 126.257 119.914 0.035 0.000 2.384 137 V HA 0.493 4.612 4.120 -0.002 0.000 0.287 137 V C -0.181 175.927 176.094 0.022 0.000 1.020 137 V CA -0.485 61.829 62.300 0.024 0.000 0.850 137 V CB 1.601 33.440 31.823 0.026 0.000 0.987 137 V HN 0.618 nan 8.190 nan 0.000 0.436 138 L N 5.161 126.394 121.223 0.017 0.000 2.322 138 L HA 0.606 4.945 4.340 -0.002 0.000 0.279 138 L C 0.391 177.269 176.870 0.012 0.000 1.036 138 L CA -0.851 53.998 54.840 0.015 0.000 0.807 138 L CB 1.897 43.964 42.059 0.013 0.000 1.226 138 L HN 0.621 nan 8.230 nan 0.000 0.433 139 V N 0.000 119.921 119.914 0.012 0.000 2.409 139 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 139 V CA 0.000 62.306 62.300 0.010 0.000 1.235 139 V CB 0.000 31.829 31.823 0.009 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556