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 2w9l_1_P DATA FIRST_RESID 17 DATA SEQUENCE ARSLSITTPE EMIEKAKGET AYLPcKFTLS PEDQGPLDIE WLISPADNQK DATA SEQUENCE VDQVIILYSG DKIYDDYYPD LKGRVHFTSN DLKSGDASIN VTNLQLSDIG DATA SEQUENCE TYQcKVKKAP GVANKKIHLV VLV 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.593 177.584 0.015 0.000 1.274 17 A CA 0.000 52.044 52.037 0.012 0.000 0.836 17 A CB 0.000 19.008 19.000 0.013 0.000 0.831 18 R N 1.120 121.629 120.500 0.014 0.000 2.073 18 R HA 0.085 4.425 4.340 -0.000 0.000 0.229 18 R C 0.769 177.078 176.300 0.015 0.000 1.120 18 R CA 1.945 58.053 56.100 0.013 0.000 0.967 18 R CB 0.007 30.313 30.300 0.010 0.000 0.862 18 R HN 1.164 nan 8.270 nan 0.000 0.436 19 S N -1.860 113.852 115.700 0.020 0.000 2.636 19 S HA 0.197 4.667 4.470 -0.000 0.000 0.268 19 S C -0.916 173.704 174.600 0.033 0.000 1.159 19 S CA -1.032 57.181 58.200 0.023 0.000 0.815 19 S CB 0.795 64.004 63.200 0.014 0.000 1.130 19 S HN 0.123 nan 8.310 nan 0.000 0.471 20 L N 2.709 123.953 121.223 0.036 0.000 2.562 20 L HA 0.448 4.788 4.340 -0.000 0.000 0.271 20 L C -0.417 176.477 176.870 0.041 0.000 1.167 20 L CA 0.597 55.469 54.840 0.054 0.000 0.917 20 L CB 0.034 42.114 42.059 0.034 0.000 1.187 20 L HN 0.970 nan 8.230 nan 0.000 0.482 21 S N 4.525 120.267 115.700 0.069 0.000 2.579 21 S HA 0.625 5.095 4.470 -0.000 0.000 0.272 21 S C -0.702 173.954 174.600 0.092 0.000 1.141 21 S CA -0.975 57.256 58.200 0.052 0.000 0.843 21 S CB 1.698 64.917 63.200 0.032 0.000 1.122 21 S HN 0.412 nan 8.310 nan 0.000 0.468 22 I N 1.491 122.100 120.570 0.063 0.000 2.498 22 I HA 0.346 4.516 4.170 -0.000 0.000 0.301 22 I C 0.004 176.154 176.117 0.054 0.000 0.984 22 I CA -0.590 60.760 61.300 0.084 0.000 1.204 22 I CB 1.923 39.942 38.000 0.033 0.000 1.362 22 I HN 0.622 nan 8.210 nan 0.000 0.471 23 T N 3.430 118.021 114.554 0.062 0.000 2.779 23 T HA 0.146 4.496 4.350 -0.000 0.000 0.296 23 T C -0.237 174.484 174.700 0.035 0.000 0.938 23 T CA -0.024 62.102 62.100 0.043 0.000 1.119 23 T CB 0.097 68.992 68.868 0.044 0.000 0.891 23 T HN 0.822 nan 8.240 nan 0.000 0.526 24 T N 4.833 119.402 114.554 0.024 0.000 2.260 24 T HA -0.072 4.277 4.350 -0.000 0.000 0.543 24 T C -2.127 172.574 174.700 0.002 0.000 0.855 24 T CA -0.438 61.671 62.100 0.016 0.000 2.888 24 T CB -0.679 68.202 68.868 0.023 0.000 1.762 24 T HN 0.461 nan 8.240 nan 0.000 0.477 25 P HA 0.210 nan 4.420 nan 0.000 0.245 25 P C 0.246 177.522 177.300 -0.039 0.000 1.206 25 P CA 0.733 63.818 63.100 -0.025 0.000 0.781 25 P CB 0.584 32.273 31.700 -0.019 0.000 0.994 26 E N -0.439 119.743 120.200 -0.030 0.000 2.343 26 E HA 0.445 4.795 4.350 -0.000 0.000 0.278 26 E C -1.460 175.118 176.600 -0.037 0.000 0.910 26 E CA -0.608 55.761 56.400 -0.052 0.000 0.757 26 E CB 2.010 31.705 29.700 -0.007 0.000 1.218 26 E HN -0.212 nan 8.360 nan 0.000 0.435 27 E N 3.337 123.486 120.200 -0.086 0.000 2.375 27 E HA 0.338 4.688 4.350 -0.000 0.000 0.280 27 E C -1.722 174.874 176.600 -0.008 0.000 0.972 27 E CA -0.652 55.733 56.400 -0.026 0.000 0.782 27 E CB 1.926 31.615 29.700 -0.018 0.000 1.229 27 E HN 0.511 nan 8.360 nan 0.000 0.439 28 M N 5.010 124.651 119.600 0.067 0.000 2.311 28 M HA 0.569 5.049 4.480 -0.000 0.000 0.325 28 M C -1.790 174.552 176.300 0.069 0.000 1.061 28 M CA -0.490 54.876 55.300 0.109 0.000 0.957 28 M CB 1.009 33.695 32.600 0.142 0.000 1.646 28 M HN 0.458 nan 8.290 nan 0.000 0.434 29 I N 4.041 124.650 120.570 0.064 0.000 2.478 29 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 29 I C -0.940 175.200 176.117 0.040 0.000 1.042 29 I CA -0.629 60.695 61.300 0.040 0.000 1.067 29 I CB 2.173 40.181 38.000 0.013 0.000 1.233 29 I HN 0.699 nan 8.210 nan 0.000 0.431 30 E N 6.227 126.448 120.200 0.036 0.000 2.175 30 E HA 0.538 4.888 4.350 -0.000 0.000 0.278 30 E C -0.926 175.687 176.600 0.022 0.000 0.969 30 E CA -0.965 55.455 56.400 0.032 0.000 0.796 30 E CB 2.062 31.781 29.700 0.032 0.000 1.104 30 E HN 0.241 nan 8.360 nan 0.000 0.395 31 K N 1.013 121.424 120.400 0.019 0.000 2.502 31 K HA 0.507 4.827 4.320 -0.000 0.000 0.257 31 K C -0.962 175.646 176.600 0.013 0.000 0.938 31 K CA -0.829 55.465 56.287 0.012 0.000 0.819 31 K CB 2.223 34.724 32.500 0.002 0.000 1.333 31 K HN 0.593 nan 8.250 nan 0.000 0.434 32 A N 1.907 124.733 122.820 0.010 0.000 2.386 32 A HA 0.203 4.523 4.320 -0.000 0.000 0.248 32 A C 0.168 177.759 177.584 0.010 0.000 1.082 32 A CA -0.144 51.899 52.037 0.011 0.000 0.789 32 A CB 0.227 19.231 19.000 0.008 0.000 1.025 32 A HN 0.631 nan 8.150 nan 0.000 0.490 33 K N 0.518 120.926 120.400 0.013 0.000 2.451 33 K HA 0.330 4.650 4.320 -0.000 0.000 0.280 33 K C 1.169 177.775 176.600 0.009 0.000 1.020 33 K CA 1.121 57.416 56.287 0.014 0.000 1.008 33 K CB -0.092 32.417 32.500 0.016 0.000 0.917 33 K HN 1.465 nan 8.250 nan 0.000 0.478 34 G N 3.174 111.978 108.800 0.008 0.000 2.345 34 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.218 34 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.218 34 G C -0.008 174.890 174.900 -0.002 0.000 1.058 34 G CA -0.056 45.046 45.100 0.003 0.000 0.632 34 G HN 0.673 nan 8.290 nan 0.000 0.508 35 E N 1.608 121.806 120.200 -0.002 0.000 2.425 35 E HA 0.433 4.782 4.350 -0.000 0.000 0.258 35 E C 0.792 177.385 176.600 -0.012 0.000 1.151 35 E CA 0.744 57.140 56.400 -0.007 0.000 0.958 35 E CB 0.484 30.182 29.700 -0.004 0.000 0.968 35 E HN 0.486 nan 8.360 nan 0.000 0.451 36 T N -1.464 113.081 114.554 -0.016 0.000 2.867 36 T HA 0.633 4.982 4.350 -0.000 0.000 0.282 36 T C -0.479 174.210 174.700 -0.019 0.000 1.000 36 T CA -0.962 61.124 62.100 -0.024 0.000 1.042 36 T CB 1.534 70.385 68.868 -0.029 0.000 0.973 36 T HN 0.420 nan 8.240 nan 0.000 0.465 37 A N 3.070 125.865 122.820 -0.042 0.000 2.292 37 A HA 0.586 4.906 4.320 -0.000 0.000 0.319 37 A C -0.976 176.593 177.584 -0.024 0.000 1.206 37 A CA -0.880 51.131 52.037 -0.044 0.000 0.835 37 A CB 0.441 19.373 19.000 -0.112 0.000 1.164 37 A HN 0.982 nan 8.150 nan 0.000 0.505 38 Y N 3.955 124.194 120.300 -0.101 0.000 2.454 38 Y HA 0.537 5.087 4.550 -0.000 0.000 0.345 38 Y C -0.882 174.963 175.900 -0.091 0.000 0.970 38 Y CA -0.755 57.288 58.100 -0.095 0.000 1.204 38 Y CB 0.573 39.002 38.460 -0.052 0.000 1.122 38 Y HN 0.503 nan 8.280 nan 0.000 0.514 39 L N 10.118 131.027 121.223 -0.522 0.000 2.270 39 L HA 0.383 4.723 4.340 -0.000 0.000 0.286 39 L C -2.300 174.305 176.870 -0.440 0.000 1.059 39 L CA -2.026 52.552 54.840 -0.438 0.000 0.839 39 L CB 0.685 42.468 42.059 -0.460 0.000 1.221 39 L HN 0.517 nan 8.230 nan 0.000 0.431 40 P HA 0.051 nan 4.420 nan 0.000 0.280 40 P C -0.620 176.720 177.300 0.066 0.000 1.244 40 P CA -0.343 62.584 63.100 -0.289 0.000 0.784 40 P CB 1.663 33.284 31.700 -0.132 0.000 0.913 41 c N 5.261 123.959 118.600 0.162 0.000 3.452 41 c HA 0.312 4.882 4.570 -0.000 0.000 0.251 41 c C -0.118 174.123 174.090 0.252 0.000 1.160 41 c CA -0.639 55.807 56.329 0.195 0.000 1.328 41 c CB -0.559 42.077 42.510 0.211 0.000 1.819 41 c HN 0.495 nan 8.230 nan 0.000 0.543 42 K N 2.919 123.429 120.400 0.182 0.000 2.118 42 K HA 0.777 5.097 4.320 -0.000 0.000 0.267 42 K C -0.673 176.052 176.600 0.208 0.000 0.991 42 K CA -0.201 56.169 56.287 0.139 0.000 0.916 42 K CB 1.278 33.808 32.500 0.049 0.000 1.041 42 K HN 0.627 nan 8.250 nan 0.000 0.455 43 F N -2.221 117.733 119.950 0.007 0.000 2.608 43 F HA 0.402 4.929 4.527 -0.000 0.000 0.309 43 F C -0.707 175.092 175.800 -0.002 0.000 1.103 43 F CA -1.071 56.926 58.000 -0.005 0.000 0.954 43 F CB 1.228 40.218 39.000 -0.016 0.000 1.267 43 F HN 0.198 nan 8.300 nan 0.000 0.444 44 T N 3.765 118.367 114.554 0.080 0.000 2.907 44 T HA 0.623 4.973 4.350 -0.000 0.000 0.284 44 T C -0.076 174.702 174.700 0.131 0.000 1.004 44 T CA -0.506 61.607 62.100 0.022 0.000 1.063 44 T CB 1.515 70.396 68.868 0.022 0.000 0.992 44 T HN 0.562 nan 8.240 nan 0.000 0.483 45 L N 1.350 122.626 121.223 0.088 0.000 2.376 45 L HA 0.724 5.064 4.340 -0.000 0.000 0.267 45 L C 0.501 177.408 176.870 0.062 0.000 1.035 45 L CA -0.735 54.174 54.840 0.115 0.000 0.800 45 L CB 1.711 43.842 42.059 0.120 0.000 1.290 45 L HN 0.661 nan 8.230 nan 0.000 0.462 46 S N -0.924 114.809 115.700 0.055 0.000 2.568 46 S HA 0.502 4.972 4.470 -0.000 0.000 0.293 46 S C -2.233 172.385 174.600 0.030 0.000 1.089 46 S CA -1.387 56.834 58.200 0.035 0.000 0.945 46 S CB 1.777 64.995 63.200 0.030 0.000 1.077 46 S HN 0.307 nan 8.310 nan 0.000 0.485 47 P HA -0.129 nan 4.420 nan 0.000 0.218 47 P C 1.247 178.558 177.300 0.018 0.000 1.148 47 P CA 1.304 64.415 63.100 0.018 0.000 0.822 47 P CB -0.065 31.643 31.700 0.013 0.000 0.784 48 E N -0.215 119.995 120.200 0.017 0.000 2.268 48 E HA -0.134 4.216 4.350 -0.000 0.000 0.195 48 E C -0.161 176.449 176.600 0.017 0.000 0.995 48 E CA 0.755 57.163 56.400 0.014 0.000 0.836 48 E CB -0.655 29.052 29.700 0.011 0.000 0.763 48 E HN 0.193 nan 8.360 nan 0.000 0.491 49 D N 1.844 122.258 120.400 0.024 0.000 2.483 49 D HA 0.078 4.718 4.640 -0.000 0.000 0.220 49 D C 0.091 176.408 176.300 0.029 0.000 1.173 49 D CA 0.156 54.172 54.000 0.027 0.000 0.964 49 D CB 1.214 42.038 40.800 0.040 0.000 1.046 49 D HN 0.296 nan 8.370 nan 0.000 0.517 50 Q N 0.272 120.085 119.800 0.022 0.000 2.281 50 Q HA 0.178 4.518 4.340 -0.000 0.000 0.215 50 Q C 1.273 177.285 176.000 0.020 0.000 0.867 50 Q CA -0.302 55.514 55.803 0.022 0.000 0.940 50 Q CB 1.017 29.764 28.738 0.016 0.000 1.111 50 Q HN 0.370 nan 8.270 nan 0.000 0.513 51 G N 2.475 111.284 108.800 0.017 0.000 2.712 51 G HA2 0.136 4.096 3.960 -0.000 0.000 0.258 51 G HA3 0.136 4.096 3.960 -0.000 0.000 0.258 51 G C -2.365 172.547 174.900 0.021 0.000 1.241 51 G CA -0.765 44.343 45.100 0.013 0.000 0.923 51 G HN -0.009 nan 8.290 nan 0.000 0.548 52 P HA 0.161 nan 4.420 nan 0.000 0.275 52 P C -0.433 176.887 177.300 0.034 0.000 1.228 52 P CA -0.619 62.496 63.100 0.025 0.000 0.786 52 P CB 1.300 33.008 31.700 0.012 0.000 0.927 53 L N 2.935 124.197 121.223 0.065 0.000 2.410 53 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 53 L C -0.103 176.823 176.870 0.094 0.000 1.144 53 L CA 0.843 55.738 54.840 0.092 0.000 0.863 53 L CB -0.676 41.491 42.059 0.180 0.000 1.140 53 L HN 0.289 nan 8.230 nan 0.000 0.463 54 D N 5.544 125.974 120.400 0.050 0.000 2.364 54 D HA 0.242 4.882 4.640 -0.000 0.000 0.251 54 D C -0.991 175.325 176.300 0.028 0.000 1.282 54 D CA -0.324 53.705 54.000 0.048 0.000 0.927 54 D CB 0.388 41.193 40.800 0.009 0.000 1.267 54 D HN 0.289 nan 8.370 nan 0.000 0.531 55 I N 2.475 123.114 120.570 0.114 0.000 2.428 55 I HA 0.386 4.556 4.170 -0.000 0.000 0.296 55 I C 0.632 176.853 176.117 0.174 0.000 0.985 55 I CA -0.526 60.827 61.300 0.088 0.000 1.260 55 I CB 1.384 39.486 38.000 0.169 0.000 1.389 55 I HN 0.420 nan 8.210 nan 0.000 0.484 56 E N 4.640 124.882 120.200 0.071 0.000 2.383 56 E HA 0.446 4.796 4.350 -0.000 0.000 0.275 56 E C -2.229 174.373 176.600 0.003 0.000 0.918 56 E CA -0.818 55.663 56.400 0.136 0.000 0.764 56 E CB 1.599 31.341 29.700 0.069 0.000 1.252 56 E HN 0.388 nan 8.360 nan 0.000 0.449 57 W N 2.326 123.666 121.300 0.068 0.000 2.573 57 W HA 0.501 5.161 4.660 -0.000 0.000 0.326 57 W C -1.017 175.496 176.519 -0.011 0.000 1.049 57 W CA -0.471 56.890 57.345 0.027 0.000 1.220 57 W CB 1.524 30.990 29.460 0.010 0.000 1.373 57 W HN 0.416 nan 8.180 nan 0.000 0.507 58 L N 4.371 125.701 121.223 0.178 0.000 2.323 58 L HA 0.623 4.963 4.340 -0.000 0.000 0.265 58 L C -0.614 176.225 176.870 -0.051 0.000 1.012 58 L CA -1.062 53.793 54.840 0.025 0.000 0.820 58 L CB 1.753 43.782 42.059 -0.050 0.000 1.334 58 L HN 0.342 nan 8.230 nan 0.000 0.427 59 I N -0.033 120.373 120.570 -0.272 0.000 2.465 59 I HA 0.469 4.639 4.170 -0.000 0.000 0.291 59 I C -0.804 175.087 176.117 -0.377 0.000 1.014 59 I CA -0.090 60.885 61.300 -0.541 0.000 1.093 59 I CB 1.756 39.237 38.000 -0.864 0.000 1.267 59 I HN 0.537 nan 8.210 nan 0.000 0.431 60 S N 9.086 124.603 115.700 -0.305 0.000 2.474 60 S HA 0.429 4.899 4.470 -0.000 0.000 0.320 60 S C -2.471 172.021 174.600 -0.181 0.000 1.067 60 S CA -1.128 56.963 58.200 -0.182 0.000 1.127 60 S CB 0.845 63.989 63.200 -0.094 0.000 0.971 60 S HN 0.456 nan 8.310 nan 0.000 0.472 61 P HA 0.278 nan 4.420 nan 0.000 0.278 61 P C 0.141 177.429 177.300 -0.020 0.000 1.238 61 P CA -0.436 62.618 63.100 -0.078 0.000 0.794 61 P CB 1.167 32.875 31.700 0.013 0.000 0.955 62 A N 2.477 125.299 122.820 0.003 0.000 2.119 62 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 62 A C 1.721 179.319 177.584 0.022 0.000 1.152 62 A CA 0.884 52.929 52.037 0.014 0.000 0.708 62 A CB -0.886 18.129 19.000 0.024 0.000 0.805 62 A HN 0.480 nan 8.150 nan 0.000 0.460 63 D N 1.131 121.552 120.400 0.035 0.000 2.212 63 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 63 D C 0.645 176.961 176.300 0.028 0.000 1.004 63 D CA 1.652 55.674 54.000 0.037 0.000 0.864 63 D CB -0.183 40.650 40.800 0.055 0.000 1.027 63 D HN 0.691 nan 8.370 nan 0.000 0.455 64 N N -0.161 118.557 118.700 0.031 0.000 2.545 64 N HA 0.036 4.776 4.740 -0.000 0.000 0.289 64 N C 0.791 176.312 175.510 0.018 0.000 1.279 64 N CA -0.493 52.572 53.050 0.024 0.000 0.824 64 N CB 1.421 39.925 38.487 0.029 0.000 1.395 64 N HN -0.088 nan 8.380 nan 0.000 0.526 65 Q N -0.088 119.720 119.800 0.013 0.000 2.133 65 Q HA -0.171 4.169 4.340 -0.000 0.000 0.208 65 Q C 0.308 176.311 176.000 0.005 0.000 0.991 65 Q CA 1.580 57.387 55.803 0.007 0.000 0.867 65 Q CB -0.378 28.364 28.738 0.006 0.000 0.911 65 Q HN 0.700 nan 8.270 nan 0.000 0.417 66 K N 0.332 120.740 120.400 0.014 0.000 2.286 66 K HA 0.294 4.614 4.320 -0.000 0.000 0.256 66 K C -0.150 176.446 176.600 -0.006 0.000 0.999 66 K CA -0.025 56.269 56.287 0.012 0.000 0.908 66 K CB 1.016 33.535 32.500 0.032 0.000 0.981 66 K HN -0.135 nan 8.250 nan 0.000 0.500 67 V N 0.672 120.575 119.914 -0.018 0.000 3.216 67 V HA 0.089 4.209 4.120 -0.000 0.000 0.302 67 V C -1.559 174.503 176.094 -0.054 0.000 1.286 67 V CA -0.624 61.651 62.300 -0.042 0.000 1.048 67 V CB 1.915 33.719 31.823 -0.031 0.000 1.081 67 V HN 1.054 nan 8.190 nan 0.000 0.442 68 D N 2.455 122.811 120.400 -0.074 0.000 2.904 68 D HA -0.128 4.512 4.640 -0.000 0.000 0.231 68 D C -0.349 175.902 176.300 -0.080 0.000 1.185 68 D CA 0.893 54.848 54.000 -0.076 0.000 0.783 68 D CB -0.420 40.347 40.800 -0.055 0.000 0.961 68 D HN 0.404 nan 8.370 nan 0.000 0.409 69 Q N 0.045 119.773 119.800 -0.120 0.000 2.341 69 Q HA 0.399 4.739 4.340 -0.000 0.000 0.268 69 Q C 0.122 176.046 176.000 -0.125 0.000 1.013 69 Q CA -0.830 54.908 55.803 -0.107 0.000 0.798 69 Q CB 2.075 30.744 28.738 -0.115 0.000 1.253 69 Q HN 0.093 nan 8.270 nan 0.000 0.457 70 V N 4.697 124.562 119.914 -0.082 0.000 2.694 70 V HA -0.033 4.087 4.120 -0.000 0.000 0.306 70 V C 1.598 177.726 176.094 0.057 0.000 1.054 70 V CA 0.795 63.053 62.300 -0.070 0.000 1.161 70 V CB -0.215 31.439 31.823 -0.282 0.000 0.916 70 V HN 0.826 nan 8.190 nan 0.000 0.490 71 I N 1.953 122.603 120.570 0.134 0.000 4.033 71 I HA 0.543 4.713 4.170 -0.000 0.000 0.296 71 I C 0.510 176.796 176.117 0.282 0.000 1.210 71 I CA 0.483 61.910 61.300 0.212 0.000 1.341 71 I CB 0.803 38.862 38.000 0.099 0.000 1.369 71 I HN 0.477 nan 8.210 nan 0.000 0.453 72 I N 1.118 121.844 120.570 0.260 0.000 2.994 72 I HA 0.547 4.717 4.170 -0.000 0.000 0.306 72 I C -1.903 174.463 176.117 0.414 0.000 1.195 72 I CA -0.890 60.574 61.300 0.274 0.000 1.001 72 I CB 3.188 41.137 38.000 -0.085 0.000 1.244 72 I HN 0.077 nan 8.210 nan 0.000 0.437 73 L N 4.960 126.509 121.223 0.542 0.000 2.445 73 L HA 0.452 4.792 4.340 -0.000 0.000 0.262 73 L C -1.942 175.320 176.870 0.654 0.000 0.974 73 L CA -0.741 54.436 54.840 0.563 0.000 0.822 73 L CB 2.487 44.856 42.059 0.516 0.000 1.339 73 L HN 0.523 nan 8.230 nan 0.000 0.409 74 Y N 2.969 123.499 120.300 0.384 0.000 2.338 74 Y HA 0.592 5.142 4.550 -0.000 0.000 0.328 74 Y C -0.431 175.564 175.900 0.159 0.000 0.965 74 Y CA -0.407 57.807 58.100 0.189 0.000 1.208 74 Y CB 1.671 40.102 38.460 -0.049 0.000 1.132 74 Y HN 0.492 nan 8.280 nan 0.000 0.469 75 S N 3.047 118.648 115.700 -0.166 0.000 2.556 75 S HA 0.566 5.036 4.470 -0.000 0.000 0.271 75 S C 0.304 174.787 174.600 -0.196 0.000 1.135 75 S CA -0.327 57.807 58.200 -0.110 0.000 0.858 75 S CB 1.281 64.527 63.200 0.077 0.000 1.114 75 S HN 1.710 nan 8.310 nan 0.000 0.468 76 G N 1.562 110.270 108.800 -0.153 0.000 2.361 76 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.294 76 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.294 76 G C 0.303 175.080 174.900 -0.204 0.000 1.004 76 G CA 1.210 46.240 45.100 -0.116 0.000 0.870 76 G HN 1.800 nan 8.290 nan 0.000 0.510 77 D N -2.287 117.838 120.400 -0.458 0.000 2.981 77 D HA -0.143 4.497 4.640 -0.000 0.000 0.223 77 D C 0.527 176.617 176.300 -0.349 0.000 1.151 77 D CA 1.942 55.698 54.000 -0.407 0.000 0.827 77 D CB -0.490 40.263 40.800 -0.077 0.000 1.101 77 D HN 0.772 nan 8.370 nan 0.000 0.426 78 K N -0.127 119.960 120.400 -0.521 0.000 2.435 78 K HA 0.603 4.923 4.320 -0.000 0.000 0.251 78 K C -0.325 176.002 176.600 -0.456 0.000 0.954 78 K CA -0.969 55.079 56.287 -0.398 0.000 0.820 78 K CB 1.861 34.108 32.500 -0.422 0.000 1.292 78 K HN 0.013 nan 8.250 nan 0.000 0.436 79 I N 2.488 122.877 120.570 -0.302 0.000 2.336 79 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 79 I C -0.993 174.890 176.117 -0.390 0.000 0.991 79 I CA -0.780 60.474 61.300 -0.077 0.000 1.227 79 I CB 0.526 38.663 38.000 0.229 0.000 1.366 79 I HN 0.385 nan 8.210 nan 0.000 0.466 80 Y N 4.269 124.694 120.300 0.208 0.000 2.335 80 Y HA 0.289 4.839 4.550 -0.000 0.000 0.338 80 Y C 0.396 176.346 175.900 0.084 0.000 0.977 80 Y CA -0.958 57.204 58.100 0.102 0.000 1.114 80 Y CB 1.099 39.662 38.460 0.172 0.000 1.182 80 Y HN 0.593 nan 8.280 nan 0.000 0.463 81 D N -0.923 119.474 120.400 -0.004 0.000 2.538 81 D HA 0.047 4.687 4.640 -0.000 0.000 0.241 81 D C -0.210 176.013 176.300 -0.128 0.000 1.297 81 D CA 0.051 54.029 54.000 -0.036 0.000 0.804 81 D CB 0.095 40.843 40.800 -0.087 0.000 1.122 81 D HN 0.392 nan 8.370 nan 0.000 0.519 82 D N -0.085 120.128 120.400 -0.310 0.000 2.895 82 D HA 0.161 4.801 4.640 -0.000 0.000 0.258 82 D C 0.121 176.300 176.300 -0.201 0.000 1.311 82 D CA -0.320 53.552 54.000 -0.214 0.000 0.843 82 D CB -0.089 40.608 40.800 -0.172 0.000 1.055 82 D HN 0.106 nan 8.370 nan 0.000 0.486 83 Y N -0.681 119.675 120.300 0.093 0.000 2.301 83 Y HA 0.111 4.660 4.550 -0.000 0.000 0.295 83 Y C 0.564 176.550 175.900 0.144 0.000 1.126 83 Y CA 0.226 58.391 58.100 0.108 0.000 1.154 83 Y CB -0.149 38.384 38.460 0.121 0.000 1.075 83 Y HN -0.013 nan 8.280 nan 0.000 0.534 84 Y N 3.225 123.631 120.300 0.176 0.000 2.404 84 Y HA 0.304 4.853 4.550 -0.000 0.000 0.344 84 Y C -1.913 174.023 175.900 0.060 0.000 0.970 84 Y CA -3.960 54.201 58.100 0.102 0.000 1.180 84 Y CB 1.056 39.570 38.460 0.091 0.000 1.138 84 Y HN -0.036 nan 8.280 nan 0.000 0.510 85 P HA -0.130 nan 4.420 nan 0.000 0.217 85 P C 0.945 178.127 177.300 -0.197 0.000 1.150 85 P CA 1.487 64.475 63.100 -0.188 0.000 0.832 85 P CB 0.545 32.132 31.700 -0.188 0.000 0.787 86 D N -0.887 119.290 120.400 -0.372 0.000 2.178 86 D HA -0.048 4.592 4.640 -0.000 0.000 0.202 86 D C 1.330 177.635 176.300 0.008 0.000 0.974 86 D CA 0.966 54.863 54.000 -0.171 0.000 0.841 86 D CB -0.324 40.370 40.800 -0.178 0.000 0.953 86 D HN 0.217 nan 8.370 nan 0.000 0.478 87 L N 0.127 121.415 121.223 0.108 0.000 2.818 87 L HA 0.153 4.493 4.340 -0.000 0.000 0.243 87 L C 0.821 177.742 176.870 0.086 0.000 1.185 87 L CA -0.358 54.572 54.840 0.150 0.000 0.988 87 L CB 0.061 42.271 42.059 0.252 0.000 1.292 87 L HN -0.201 nan 8.230 nan 0.000 0.519 88 K N 1.652 122.076 120.400 0.040 0.000 2.472 88 K HA 0.077 4.397 4.320 -0.000 0.000 0.280 88 K C 1.160 177.771 176.600 0.018 0.000 1.028 88 K CA 1.090 57.386 56.287 0.014 0.000 1.045 88 K CB 0.353 32.848 32.500 -0.009 0.000 0.902 88 K HN 0.336 nan 8.250 nan 0.000 0.478 89 G N 4.175 112.978 108.800 0.006 0.000 2.162 89 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 89 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 89 G C 0.496 175.469 174.900 0.122 0.000 0.976 89 G CA 0.504 45.629 45.100 0.043 0.000 0.655 89 G HN 0.767 nan 8.290 nan 0.000 0.533 90 R N -1.056 119.499 120.500 0.091 0.000 2.549 90 R HA 0.366 4.706 4.340 -0.000 0.000 0.361 90 R C -0.072 176.305 176.300 0.128 0.000 0.969 90 R CA 0.087 56.267 56.100 0.133 0.000 1.158 90 R CB 1.487 31.833 30.300 0.077 0.000 1.456 90 R HN 0.280 nan 8.270 nan 0.000 0.540 91 V N 1.403 121.328 119.914 0.019 0.000 2.459 91 V HA 0.407 4.527 4.120 -0.000 0.000 0.295 91 V C -0.837 175.095 176.094 -0.271 0.000 1.029 91 V CA -0.777 61.467 62.300 -0.092 0.000 0.874 91 V CB 1.601 33.340 31.823 -0.140 0.000 0.985 91 V HN 0.207 nan 8.190 nan 0.000 0.438 92 H N 2.635 121.565 119.070 -0.234 0.000 2.996 92 H HA 0.570 5.126 4.556 -0.000 0.000 0.368 92 H C -1.119 174.059 175.328 -0.250 0.000 1.185 92 H CA -0.544 55.399 56.048 -0.175 0.000 1.160 92 H CB 1.453 31.177 29.762 -0.064 0.000 1.820 92 H HN 0.491 nan 8.280 nan 0.000 0.547 93 F N 0.899 120.885 119.950 0.061 0.000 2.443 93 F HA 0.112 4.639 4.527 -0.000 0.000 0.353 93 F C 1.912 177.747 175.800 0.058 0.000 1.101 93 F CA 0.298 58.315 58.000 0.029 0.000 1.226 93 F CB 1.221 40.242 39.000 0.035 0.000 1.140 93 F HN 0.721 nan 8.300 nan 0.000 0.557 94 T N -1.994 112.718 114.554 0.264 0.000 2.976 94 T HA 0.002 4.352 4.350 -0.000 0.000 0.257 94 T C 0.994 175.791 174.700 0.162 0.000 1.051 94 T CA 0.388 62.606 62.100 0.197 0.000 1.141 94 T CB -0.173 68.854 68.868 0.264 0.000 0.881 94 T HN 0.368 nan 8.240 nan 0.000 0.461 95 S N 2.900 118.699 115.700 0.166 0.000 2.439 95 S HA 0.285 4.755 4.470 -0.000 0.000 0.282 95 S C 0.779 175.401 174.600 0.037 0.000 1.170 95 S CA -0.760 57.491 58.200 0.084 0.000 1.054 95 S CB -0.024 63.215 63.200 0.064 0.000 0.956 95 S HN 0.645 nan 8.310 nan 0.000 0.490 96 N N 3.462 122.179 118.700 0.027 0.000 2.413 96 N HA 0.080 4.820 4.740 -0.000 0.000 0.207 96 N C -0.628 174.874 175.510 -0.014 0.000 1.206 96 N CA -0.067 52.989 53.050 0.010 0.000 0.832 96 N CB 0.207 38.707 38.487 0.021 0.000 1.037 96 N HN 0.367 nan 8.380 nan 0.000 0.467 97 D N 0.166 120.547 120.400 -0.032 0.000 2.714 97 D HA 0.052 4.692 4.640 -0.000 0.000 0.264 97 D C 0.343 176.592 176.300 -0.085 0.000 1.231 97 D CA -0.297 53.674 54.000 -0.049 0.000 0.802 97 D CB 0.269 41.049 40.800 -0.034 0.000 1.319 97 D HN 0.245 nan 8.370 nan 0.000 0.528 98 L N 1.896 123.027 121.223 -0.152 0.000 2.270 98 L HA 0.110 4.450 4.340 -0.000 0.000 0.210 98 L C 1.854 178.617 176.870 -0.179 0.000 1.104 98 L CA 0.814 55.516 54.840 -0.229 0.000 0.804 98 L CB 0.062 41.815 42.059 -0.511 0.000 0.937 98 L HN 0.026 nan 8.230 nan 0.000 0.450 99 K N -1.227 119.091 120.400 -0.136 0.000 2.487 99 K HA 0.121 4.441 4.320 -0.000 0.000 0.192 99 K C 0.905 177.499 176.600 -0.010 0.000 1.027 99 K CA 0.710 56.997 56.287 -0.000 0.000 1.054 99 K CB 0.061 32.603 32.500 0.069 0.000 0.824 99 K HN 0.162 nan 8.250 nan 0.000 0.510 100 S N 0.692 116.337 115.700 -0.092 0.000 2.597 100 S HA 0.227 4.697 4.470 -0.000 0.000 0.224 100 S C 0.826 175.238 174.600 -0.314 0.000 0.955 100 S CA 0.038 58.153 58.200 -0.143 0.000 0.933 100 S CB 0.796 63.936 63.200 -0.099 0.000 0.788 100 S HN 0.693 nan 8.310 nan 0.000 0.488 101 G N 1.899 110.368 108.800 -0.551 0.000 2.148 101 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.157 101 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.157 101 G C -0.556 173.874 174.900 -0.783 0.000 1.012 101 G CA -0.251 44.059 45.100 -1.316 0.000 0.677 101 G HN 0.420 nan 8.290 nan 0.000 0.506 102 D N 0.478 120.733 120.400 -0.242 0.000 2.408 102 D HA 0.633 5.273 4.640 -0.000 0.000 0.261 102 D C 1.027 177.447 176.300 0.200 0.000 1.190 102 D CA 0.225 54.243 54.000 0.030 0.000 0.910 102 D CB 0.686 41.504 40.800 0.032 0.000 1.097 102 D HN 0.377 nan 8.370 nan 0.000 0.522 103 A N 2.269 125.329 122.820 0.401 0.000 2.278 103 A HA 0.166 4.486 4.320 -0.000 0.000 0.212 103 A C 0.853 178.836 177.584 0.665 0.000 1.213 103 A CA -0.201 52.130 52.037 0.490 0.000 0.840 103 A CB -0.097 19.177 19.000 0.458 0.000 0.866 103 A HN 0.387 nan 8.150 nan 0.000 0.489 104 S N 0.684 116.632 115.700 0.414 0.000 2.552 104 S HA 0.370 4.840 4.470 -0.000 0.000 0.289 104 S C 0.287 174.940 174.600 0.088 0.000 1.304 104 S CA 0.221 58.547 58.200 0.209 0.000 1.063 104 S CB 0.163 63.331 63.200 -0.053 0.000 0.848 104 S HN 0.572 nan 8.310 nan 0.000 0.499 105 I N 0.334 120.698 120.570 -0.344 0.000 2.910 105 I HA 0.661 4.831 4.170 -0.000 0.000 0.310 105 I C -0.515 175.361 176.117 -0.402 0.000 1.043 105 I CA -1.147 59.845 61.300 -0.514 0.000 1.053 105 I CB 1.981 39.312 38.000 -1.115 0.000 1.242 105 I HN 0.684 nan 8.210 nan 0.000 0.452 106 N N 2.155 120.707 118.700 -0.247 0.000 2.240 106 N HA 0.562 5.302 4.740 -0.000 0.000 0.302 106 N C -1.547 173.863 175.510 -0.166 0.000 1.106 106 N CA -0.862 52.087 53.050 -0.170 0.000 0.778 106 N CB 2.844 41.319 38.487 -0.019 0.000 1.431 106 N HN 0.445 nan 8.380 nan 0.000 0.479 107 V N 1.392 121.206 119.914 -0.165 0.000 2.275 107 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 107 V C 0.484 176.546 176.094 -0.053 0.000 1.028 107 V CA -0.584 61.649 62.300 -0.112 0.000 0.810 107 V CB 0.257 31.980 31.823 -0.168 0.000 1.043 107 V HN 0.847 nan 8.190 nan 0.000 0.453 108 T N 1.328 115.871 114.554 -0.018 0.000 2.868 108 T HA 0.223 4.573 4.350 -0.000 0.000 0.292 108 T C 0.739 175.437 174.700 -0.003 0.000 1.028 108 T CA -0.417 61.671 62.100 -0.020 0.000 1.059 108 T CB 0.387 69.234 68.868 -0.036 0.000 0.991 108 T HN 0.631 nan 8.240 nan 0.000 0.531 109 N N 0.672 119.368 118.700 -0.007 0.000 2.688 109 N HA -0.152 4.588 4.740 -0.000 0.000 0.258 109 N C -0.429 175.088 175.510 0.012 0.000 1.016 109 N CA 0.113 53.165 53.050 0.003 0.000 0.747 109 N CB -1.304 37.187 38.487 0.006 0.000 0.895 109 N HN 0.726 nan 8.380 nan 0.000 0.543 110 L N 0.598 121.826 121.223 0.008 0.000 2.529 110 L HA -0.047 4.293 4.340 -0.000 0.000 0.287 110 L C 1.211 178.099 176.870 0.029 0.000 1.241 110 L CA 1.017 55.868 54.840 0.019 0.000 0.857 110 L CB 0.249 42.314 42.059 0.010 0.000 1.113 110 L HN 0.361 nan 8.230 nan 0.000 0.504 111 Q N 0.822 120.650 119.800 0.045 0.000 2.501 111 Q HA 0.312 4.652 4.340 -0.000 0.000 0.288 111 Q C 0.574 176.608 176.000 0.057 0.000 1.051 111 Q CA -0.927 54.904 55.803 0.045 0.000 0.788 111 Q CB 2.075 30.839 28.738 0.044 0.000 1.469 111 Q HN 0.519 nan 8.270 nan 0.000 0.416 112 L N 0.428 121.680 121.223 0.048 0.000 2.127 112 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 112 L C 2.200 179.111 176.870 0.067 0.000 1.089 112 L CA 1.936 56.807 54.840 0.052 0.000 0.757 112 L CB -0.514 41.568 42.059 0.039 0.000 0.899 112 L HN 0.732 nan 8.230 nan 0.000 0.434 113 S N -1.450 114.294 115.700 0.073 0.000 2.474 113 S HA -0.137 4.333 4.470 -0.000 0.000 0.235 113 S C 1.226 175.908 174.600 0.137 0.000 0.997 113 S CA 0.964 59.218 58.200 0.092 0.000 0.949 113 S CB -0.291 62.957 63.200 0.080 0.000 0.766 113 S HN 0.388 nan 8.310 nan 0.000 0.517 114 D N 1.352 121.844 120.400 0.152 0.000 2.363 114 D HA 0.212 4.852 4.640 -0.000 0.000 0.220 114 D C 0.401 176.850 176.300 0.249 0.000 0.994 114 D CA 0.024 54.161 54.000 0.229 0.000 0.890 114 D CB -0.417 40.508 40.800 0.208 0.000 0.906 114 D HN 0.486 nan 8.370 nan 0.000 0.530 115 I N 1.054 121.720 120.570 0.160 0.000 2.741 115 I HA 0.214 4.384 4.170 -0.000 0.000 0.288 115 I C 1.216 177.402 176.117 0.115 0.000 1.192 115 I CA 0.675 62.062 61.300 0.144 0.000 1.426 115 I CB 0.206 38.259 38.000 0.090 0.000 1.367 115 I HN -0.008 nan 8.210 nan 0.000 0.563 116 G N 3.680 112.567 108.800 0.145 0.000 2.316 116 G HA2 0.197 4.157 3.960 -0.000 0.000 0.296 116 G HA3 0.197 4.157 3.960 -0.000 0.000 0.296 116 G C -1.169 173.790 174.900 0.099 0.000 1.399 116 G CA -0.815 44.298 45.100 0.022 0.000 0.833 116 G HN 0.347 nan 8.290 nan 0.000 0.565 117 T N 1.163 115.740 114.554 0.039 0.000 2.771 117 T HA 0.554 4.904 4.350 -0.000 0.000 0.291 117 T C -0.804 173.881 174.700 -0.025 0.000 0.954 117 T CA 0.363 62.561 62.100 0.164 0.000 1.045 117 T CB 0.261 69.275 68.868 0.243 0.000 0.917 117 T HN 0.312 nan 8.240 nan 0.000 0.484 118 Y N 2.028 122.368 120.300 0.066 0.000 2.387 118 Y HA 0.513 5.063 4.550 -0.000 0.000 0.330 118 Y C 0.577 176.520 175.900 0.072 0.000 1.133 118 Y CA -0.925 57.239 58.100 0.106 0.000 1.152 118 Y CB 1.506 40.083 38.460 0.194 0.000 1.215 118 Y HN 0.478 nan 8.280 nan 0.000 0.466 119 Q N 1.970 121.872 119.800 0.170 0.000 2.285 119 Q HA 0.473 4.813 4.340 -0.000 0.000 0.269 119 Q C -1.883 173.904 176.000 -0.355 0.000 1.030 119 Q CA -0.695 55.061 55.803 -0.080 0.000 0.788 119 Q CB 1.832 30.523 28.738 -0.078 0.000 1.266 119 Q HN 0.868 nan 8.270 nan 0.000 0.438 120 c N 5.513 123.735 118.600 -0.630 0.000 2.242 120 c HA 0.485 5.055 4.570 -0.000 0.000 0.317 120 c C -0.440 173.316 174.090 -0.556 0.000 1.087 120 c CA -0.440 55.264 56.329 -1.041 0.000 1.535 120 c CB -0.637 41.052 42.510 -1.367 0.000 1.893 120 c HN 0.791 nan 8.230 nan 0.000 0.426 121 K N 3.779 123.930 120.400 -0.414 0.000 2.276 121 K HA 0.555 4.874 4.320 -0.000 0.000 0.283 121 K C -0.856 175.575 176.600 -0.282 0.000 1.044 121 K CA -0.129 55.997 56.287 -0.269 0.000 0.944 121 K CB 1.165 33.558 32.500 -0.178 0.000 1.012 121 K HN 0.541 nan 8.250 nan 0.000 0.472 122 V N 4.881 124.625 119.914 -0.284 0.000 2.447 122 V HA 0.274 4.394 4.120 -0.000 0.000 0.292 122 V C -0.650 175.285 176.094 -0.266 0.000 1.021 122 V CA -0.885 61.197 62.300 -0.364 0.000 0.850 122 V CB 1.522 32.950 31.823 -0.660 0.000 1.005 122 V HN 0.689 nan 8.190 nan 0.000 0.426 123 K N 3.628 123.914 120.400 -0.189 0.000 2.221 123 K HA 0.676 4.996 4.320 -0.000 0.000 0.258 123 K C -0.639 175.910 176.600 -0.087 0.000 0.944 123 K CA -0.813 55.405 56.287 -0.114 0.000 0.823 123 K CB 2.318 34.775 32.500 -0.072 0.000 1.113 123 K HN 0.502 nan 8.250 nan 0.000 0.431 124 K N 2.283 122.651 120.400 -0.053 0.000 2.790 124 K HA 0.254 4.574 4.320 -0.000 0.000 0.253 124 K C -1.158 175.440 176.600 -0.003 0.000 1.082 124 K CA -0.356 55.924 56.287 -0.011 0.000 1.067 124 K CB 1.319 33.830 32.500 0.019 0.000 1.284 124 K HN 0.816 nan 8.250 nan 0.000 0.529 125 A N 3.926 126.743 122.820 -0.005 0.000 2.587 125 A HA 0.132 4.452 4.320 -0.000 0.000 0.235 125 A C -1.683 175.902 177.584 0.001 0.000 1.044 125 A CA -0.547 51.486 52.037 -0.006 0.000 0.754 125 A CB -0.118 18.879 19.000 -0.006 0.000 0.968 125 A HN 0.569 nan 8.150 nan 0.000 0.509 126 P HA 0.106 nan 4.420 nan 0.000 0.255 126 P C 0.609 177.903 177.300 -0.010 0.000 1.301 126 P CA 0.588 63.684 63.100 -0.006 0.000 0.817 126 P CB -0.182 31.516 31.700 -0.004 0.000 1.259 127 G N 0.185 108.980 108.800 -0.009 0.000 2.415 127 G HA2 0.484 4.444 3.960 -0.000 0.000 0.269 127 G HA3 0.484 4.444 3.960 -0.000 0.000 0.269 127 G C -0.692 174.186 174.900 -0.036 0.000 1.209 127 G CA -0.125 44.967 45.100 -0.014 0.000 0.835 127 G HN 0.038 nan 8.290 nan 0.000 0.534 128 V N -0.445 119.444 119.914 -0.042 0.000 3.012 128 V HA 0.924 5.044 4.120 -0.000 0.000 0.307 128 V C -0.091 175.963 176.094 -0.066 0.000 1.166 128 V CA -0.727 61.534 62.300 -0.065 0.000 0.974 128 V CB 1.133 32.923 31.823 -0.056 0.000 1.040 128 V HN 1.645 nan 8.190 nan 0.000 0.428 129 A N 3.113 125.876 122.820 -0.096 0.000 2.594 129 A HA 0.952 5.271 4.320 -0.000 0.000 0.296 129 A C -1.201 176.307 177.584 -0.127 0.000 1.056 129 A CA -0.286 51.697 52.037 -0.089 0.000 0.693 129 A CB 2.005 20.964 19.000 -0.068 0.000 1.278 129 A HN 1.743 nan 8.150 nan 0.000 0.408 130 N N 0.060 118.692 118.700 -0.113 0.000 2.708 130 N HA 0.706 5.446 4.740 -0.000 0.000 0.257 130 N C -1.087 174.346 175.510 -0.128 0.000 1.373 130 N CA -0.802 52.157 53.050 -0.152 0.000 0.843 130 N CB 1.491 39.883 38.487 -0.158 0.000 1.503 130 N HN 0.798 nan 8.380 nan 0.000 0.504 131 K N -0.407 119.892 120.400 -0.168 0.000 2.444 131 K HA 0.606 4.926 4.320 -0.000 0.000 0.252 131 K C -1.332 175.179 176.600 -0.147 0.000 0.993 131 K CA -1.018 55.190 56.287 -0.132 0.000 0.847 131 K CB 2.167 34.602 32.500 -0.107 0.000 1.340 131 K HN 0.490 nan 8.250 nan 0.000 0.446 132 K N 1.423 121.747 120.400 -0.126 0.000 2.324 132 K HA 0.496 4.816 4.320 -0.000 0.000 0.253 132 K C -1.034 175.434 176.600 -0.220 0.000 0.932 132 K CA -0.672 55.526 56.287 -0.150 0.000 0.799 132 K CB 1.870 34.278 32.500 -0.153 0.000 1.154 132 K HN 0.483 nan 8.250 nan 0.000 0.425 133 I N 3.598 124.089 120.570 -0.132 0.000 2.418 133 I HA 0.220 4.390 4.170 -0.000 0.000 0.287 133 I C -0.516 175.553 176.117 -0.080 0.000 1.008 133 I CA -0.927 60.300 61.300 -0.122 0.000 1.104 133 I CB 1.233 39.260 38.000 0.044 0.000 1.264 133 I HN 0.478 nan 8.210 nan 0.000 0.438 134 H N 6.485 125.626 119.070 0.118 0.000 2.604 134 H HA 0.376 4.932 4.556 -0.000 0.000 0.306 134 H C -0.732 174.664 175.328 0.114 0.000 1.075 134 H CA -0.655 55.465 56.048 0.121 0.000 1.357 134 H CB 1.882 31.688 29.762 0.074 0.000 1.426 134 H HN 0.304 nan 8.280 nan 0.000 0.470 135 L N 4.496 125.879 121.223 0.267 0.000 2.325 135 L HA 0.342 4.682 4.340 -0.000 0.000 0.281 135 L C -1.033 175.928 176.870 0.151 0.000 1.004 135 L CA -0.656 54.282 54.840 0.163 0.000 0.823 135 L CB 1.480 43.599 42.059 0.099 0.000 1.236 135 L HN 0.297 nan 8.230 nan 0.000 0.415 136 V N 5.985 125.958 119.914 0.098 0.000 2.357 136 V HA 0.475 4.595 4.120 -0.000 0.000 0.284 136 V C 0.002 176.130 176.094 0.057 0.000 1.018 136 V CA -0.733 61.613 62.300 0.078 0.000 0.841 136 V CB 1.555 33.415 31.823 0.062 0.000 0.991 136 V HN 0.541 nan 8.190 nan 0.000 0.437 137 V N 6.580 126.530 119.914 0.059 0.000 2.785 137 V HA 0.530 4.650 4.120 -0.000 0.000 0.300 137 V C -0.001 176.114 176.094 0.036 0.000 1.062 137 V CA -0.352 61.974 62.300 0.043 0.000 1.029 137 V CB 1.593 33.446 31.823 0.049 0.000 1.024 137 V HN 0.650 nan 8.190 nan 0.000 0.477 138 L N 2.669 123.909 121.223 0.028 0.000 2.393 138 L HA 0.556 4.896 4.340 -0.000 0.000 0.260 138 L C -0.026 176.855 176.870 0.019 0.000 1.002 138 L CA -1.033 53.821 54.840 0.023 0.000 0.818 138 L CB 1.995 44.066 42.059 0.021 0.000 1.369 138 L HN 0.349 nan 8.230 nan 0.000 0.412 139 V N 0.000 119.924 119.914 0.017 0.000 2.409 139 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 139 V CA 0.000 62.308 62.300 0.014 0.000 1.235 139 V CB 0.000 31.830 31.823 0.012 0.000 1.184 139 V HN 0.000 nan 8.190 nan 0.000 0.556