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 1x6r_1_A DATA FIRST_RESID 25 DATA SEQUENCE GTEFARSEGA SALASVNPLK TTVEEALSRG WSVKSGTGTE DATKKEVPLG DATA SEQUENCE VAADANKLGT IALKPDPADG TADITLTFTM GGAGPKNKGK IITLTRTAAD DATA SEQUENCE GLWKcTSDQD EQFIPKGcSR 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 25 G C 0.000 174.867 174.900 -0.055 0.000 0.946 25 G CA 0.000 45.079 45.100 -0.034 0.000 0.502 26 T N -0.460 114.028 114.554 -0.108 0.000 3.132 26 T HA 0.416 4.765 4.350 -0.002 0.000 0.274 26 T C 0.388 174.895 174.700 -0.322 0.000 1.011 26 T CA 0.417 62.422 62.100 -0.160 0.000 0.899 26 T CB 0.854 69.634 68.868 -0.147 0.000 1.089 26 T HN 0.422 nan 8.240 nan 0.000 0.543 27 E N 1.255 121.292 120.200 -0.271 0.000 2.413 27 E HA 0.077 4.426 4.350 -0.002 0.000 0.263 27 E C -0.922 175.507 176.600 -0.286 0.000 1.015 27 E CA -0.516 55.684 56.400 -0.334 0.000 0.916 27 E CB 0.330 29.905 29.700 -0.209 0.000 0.947 27 E HN 0.520 nan 8.360 nan 0.000 0.440 28 F N 3.892 123.788 119.950 -0.091 0.000 2.666 28 F HA 0.178 4.704 4.527 -0.002 0.000 0.362 28 F C 1.363 177.068 175.800 -0.158 0.000 1.190 28 F CA -0.445 57.500 58.000 -0.093 0.000 1.328 28 F CB 0.067 39.028 39.000 -0.064 0.000 1.682 28 F HN 0.592 nan 8.300 nan 0.000 0.623 29 A N 1.124 123.860 122.820 -0.140 0.000 1.930 29 A HA -0.145 4.175 4.320 -0.002 0.000 0.217 29 A C 2.428 179.834 177.584 -0.297 0.000 1.175 29 A CA 1.139 52.904 52.037 -0.454 0.000 0.627 29 A CB -0.235 18.039 19.000 -1.209 0.000 0.815 29 A HN 0.506 nan 8.150 nan 0.000 0.443 30 R N 0.102 120.566 120.500 -0.059 0.000 2.090 30 R HA -0.093 4.246 4.340 -0.002 0.000 0.228 30 R C 2.582 178.902 176.300 0.032 0.000 1.110 30 R CA 1.570 57.731 56.100 0.102 0.000 0.973 30 R CB -0.333 30.070 30.300 0.171 0.000 0.869 30 R HN 0.721 nan 8.270 nan 0.000 0.440 31 S N 0.613 116.321 115.700 0.014 0.000 2.423 31 S HA -0.108 4.361 4.470 -0.002 0.000 0.231 31 S C 1.668 176.244 174.600 -0.040 0.000 1.014 31 S CA 0.824 59.007 58.200 -0.030 0.000 0.965 31 S CB -0.069 63.077 63.200 -0.090 0.000 0.785 31 S HN 0.325 nan 8.310 nan 0.000 0.495 32 E N 1.554 121.739 120.200 -0.025 0.000 2.051 32 E HA -0.040 4.309 4.350 -0.002 0.000 0.192 32 E C 2.361 178.911 176.600 -0.084 0.000 0.991 32 E CA 0.926 57.300 56.400 -0.044 0.000 0.799 32 E CB -0.699 28.979 29.700 -0.036 0.000 0.748 32 E HN 0.694 nan 8.360 nan 0.000 0.449 33 G N 1.102 109.869 108.800 -0.056 0.000 2.440 33 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.218 33 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.218 33 G C 1.672 176.523 174.900 -0.082 0.000 1.154 33 G CA 0.966 46.038 45.100 -0.047 0.000 0.767 33 G HN 0.354 nan 8.290 nan 0.000 0.552 34 A N 0.460 123.241 122.820 -0.064 0.000 1.898 34 A HA 0.014 4.333 4.320 -0.002 0.000 0.216 34 A C 2.642 180.154 177.584 -0.121 0.000 1.181 34 A CA 2.275 54.268 52.037 -0.074 0.000 0.620 34 A CB -0.781 18.187 19.000 -0.053 0.000 0.819 34 A HN 0.450 nan 8.150 nan 0.000 0.442 35 S N -0.366 115.251 115.700 -0.139 0.000 2.368 35 S HA -0.025 4.445 4.470 -0.002 0.000 0.225 35 S C 2.178 176.589 174.600 -0.314 0.000 1.030 35 S CA 1.555 59.651 58.200 -0.174 0.000 0.999 35 S CB -0.479 62.640 63.200 -0.135 0.000 0.844 35 S HN 0.797 nan 8.310 nan 0.000 0.459 36 A N 1.476 124.018 122.820 -0.462 0.000 1.877 36 A HA -0.004 4.315 4.320 -0.002 0.000 0.216 36 A C 2.170 179.403 177.584 -0.586 0.000 1.186 36 A CA 1.710 53.163 52.037 -0.973 0.000 0.620 36 A CB -1.015 17.452 19.000 -0.887 0.000 0.822 36 A HN 0.576 nan 8.150 nan 0.000 0.443 37 L N -0.194 120.853 121.223 -0.293 0.000 2.083 37 L HA -0.038 4.301 4.340 -0.002 0.000 0.209 37 L C 2.580 179.370 176.870 -0.133 0.000 1.083 37 L CA 2.156 56.903 54.840 -0.154 0.000 0.752 37 L CB -0.737 41.268 42.059 -0.090 0.000 0.899 37 L HN 0.336 nan 8.230 nan 0.000 0.433 38 A N -1.830 120.903 122.820 -0.144 0.000 2.067 38 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 38 A C 2.345 179.876 177.584 -0.088 0.000 1.158 38 A CA 1.633 53.607 52.037 -0.105 0.000 0.661 38 A CB -0.655 18.288 19.000 -0.096 0.000 0.801 38 A HN 0.520 nan 8.150 nan 0.000 0.452 39 S N -0.785 114.849 115.700 -0.111 0.000 2.436 39 S HA -0.059 4.410 4.470 -0.002 0.000 0.228 39 S C 1.795 176.417 174.600 0.036 0.000 1.014 39 S CA 1.432 59.621 58.200 -0.018 0.000 0.950 39 S CB -0.121 63.106 63.200 0.044 0.000 0.784 39 S HN 0.775 nan 8.310 nan 0.000 0.504 40 V N -0.618 119.308 119.914 0.020 0.000 3.263 40 V HA 0.256 4.375 4.120 -0.002 0.000 0.248 40 V C 1.722 177.791 176.094 -0.041 0.000 1.145 40 V CA 0.785 63.111 62.300 0.043 0.000 1.107 40 V CB -0.978 30.912 31.823 0.110 0.000 0.797 40 V HN 0.222 nan 8.190 nan 0.000 0.467 41 N N 2.108 120.763 118.700 -0.075 0.000 2.104 41 N HA -0.072 4.667 4.740 -0.002 0.000 0.190 41 N C -0.562 174.851 175.510 -0.163 0.000 1.024 41 N CA 2.418 55.387 53.050 -0.135 0.000 0.853 41 N CB -1.084 37.335 38.487 -0.113 0.000 1.008 41 N HN 0.429 nan 8.380 nan 0.000 0.424 42 P HA -0.056 nan 4.420 nan 0.000 0.222 42 P C 0.940 178.178 177.300 -0.105 0.000 1.147 42 P CA 0.830 63.869 63.100 -0.101 0.000 0.790 42 P CB 0.003 31.665 31.700 -0.062 0.000 0.780 43 L N -0.823 120.344 121.223 -0.094 0.000 2.376 43 L HA -0.090 4.249 4.340 -0.002 0.000 0.219 43 L C 2.188 178.990 176.870 -0.113 0.000 1.133 43 L CA 1.123 55.928 54.840 -0.059 0.000 0.816 43 L CB -0.726 41.331 42.059 -0.002 0.000 0.933 43 L HN -0.006 nan 8.230 nan 0.000 0.449 44 K N -0.230 119.978 120.400 -0.320 0.000 2.063 44 K HA -0.156 4.163 4.320 -0.002 0.000 0.208 44 K C 2.097 178.572 176.600 -0.208 0.000 1.048 44 K CA 1.870 57.809 56.287 -0.580 0.000 0.928 44 K CB -0.393 31.426 32.500 -1.134 0.000 0.713 44 K HN 0.243 nan 8.250 nan 0.000 0.442 45 T N 0.819 115.275 114.554 -0.163 0.000 2.708 45 T HA -0.140 4.210 4.350 -0.002 0.000 0.266 45 T C 1.946 176.639 174.700 -0.012 0.000 1.037 45 T CA 1.902 63.961 62.100 -0.068 0.000 1.146 45 T CB -0.451 68.375 68.868 -0.070 0.000 0.865 45 T HN 0.300 nan 8.240 nan 0.000 0.435 46 T N 1.976 116.522 114.554 -0.012 0.000 2.665 46 T HA -0.117 4.232 4.350 -0.002 0.000 0.268 46 T C 2.163 176.899 174.700 0.060 0.000 1.035 46 T CA 1.212 63.322 62.100 0.017 0.000 1.151 46 T CB -0.674 68.205 68.868 0.017 0.000 0.862 46 T HN 0.157 nan 8.240 nan 0.000 0.438 47 V N 1.607 121.585 119.914 0.106 0.000 2.295 47 V HA -0.142 3.977 4.120 -0.002 0.000 0.246 47 V C 2.723 178.918 176.094 0.169 0.000 1.049 47 V CA 1.591 63.997 62.300 0.176 0.000 1.024 47 V CB -0.513 31.503 31.823 0.323 0.000 0.648 47 V HN 0.426 nan 8.190 nan 0.000 0.447 48 E N -0.229 120.078 120.200 0.178 0.000 2.110 48 E HA -0.186 4.164 4.350 -0.002 0.000 0.193 48 E C 2.282 178.933 176.600 0.084 0.000 0.988 48 E CA 0.947 57.439 56.400 0.153 0.000 0.804 48 E CB -0.247 29.546 29.700 0.156 0.000 0.745 48 E HN 0.607 nan 8.360 nan 0.000 0.458 49 E N 0.706 120.935 120.200 0.049 0.000 2.077 49 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 49 E C 2.032 178.631 176.600 -0.002 0.000 0.989 49 E CA 0.963 57.368 56.400 0.008 0.000 0.800 49 E CB -0.214 29.476 29.700 -0.018 0.000 0.746 49 E HN 0.196 nan 8.360 nan 0.000 0.452 50 A N 1.471 124.307 122.820 0.027 0.000 1.877 50 A HA -0.141 4.178 4.320 -0.002 0.000 0.216 50 A C 2.391 180.037 177.584 0.105 0.000 1.186 50 A CA 1.141 53.211 52.037 0.055 0.000 0.620 50 A CB -0.758 18.308 19.000 0.110 0.000 0.822 50 A HN 0.170 nan 8.150 nan 0.000 0.443 51 L N 0.516 121.802 121.223 0.105 0.000 2.093 51 L HA -0.168 4.172 4.340 -0.002 0.000 0.208 51 L C 2.960 179.883 176.870 0.088 0.000 1.085 51 L CA 1.521 56.424 54.840 0.105 0.000 0.755 51 L CB -0.618 41.494 42.059 0.089 0.000 0.904 51 L HN 0.639 nan 8.230 nan 0.000 0.435 52 S N 0.134 115.872 115.700 0.064 0.000 2.419 52 S HA -0.199 4.270 4.470 -0.002 0.000 0.233 52 S C 1.964 176.590 174.600 0.044 0.000 1.016 52 S CA 0.894 59.121 58.200 0.045 0.000 0.974 52 S CB -0.299 62.916 63.200 0.026 0.000 0.786 52 S HN 0.423 nan 8.310 nan 0.000 0.492 53 R N 0.505 121.031 120.500 0.043 0.000 2.297 53 R HA 0.278 4.617 4.340 -0.002 0.000 0.197 53 R C 1.579 178.024 176.300 0.242 0.000 0.943 53 R CA 0.442 56.575 56.100 0.056 0.000 1.038 53 R CB -0.289 29.907 30.300 -0.175 0.000 0.957 53 R HN 0.581 nan 8.270 nan 0.000 0.484 54 G N 0.153 109.086 108.800 0.221 0.000 2.147 54 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.244 54 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.244 54 G C -0.545 174.543 174.900 0.314 0.000 1.005 54 G CA -0.042 45.195 45.100 0.227 0.000 0.713 54 G HN 0.170 nan 8.290 nan 0.000 0.515 55 W N 0.581 121.890 121.300 0.015 0.000 2.436 55 W HA 0.751 5.411 4.660 0.000 0.000 0.347 55 W C 0.736 177.265 176.519 0.018 0.000 1.136 55 W CA -0.545 56.809 57.345 0.015 0.000 1.286 55 W CB 1.158 30.628 29.460 0.017 0.000 1.253 55 W HN 0.110 nan 8.180 nan 0.000 0.617 56 S N 0.302 116.115 115.700 0.188 0.000 2.646 56 S HA 0.601 5.070 4.470 -0.002 0.000 0.276 56 S C -0.655 174.037 174.600 0.153 0.000 1.222 56 S CA -0.757 57.515 58.200 0.120 0.000 1.014 56 S CB 1.193 64.419 63.200 0.044 0.000 0.991 56 S HN 0.158 nan 8.310 nan 0.000 0.533 57 V N 2.603 122.585 119.914 0.114 0.000 2.483 57 V HA 0.520 4.639 4.120 -0.002 0.000 0.295 57 V C -0.030 176.112 176.094 0.080 0.000 1.035 57 V CA -0.648 61.717 62.300 0.108 0.000 0.896 57 V CB 1.373 33.261 31.823 0.107 0.000 0.986 57 V HN 0.914 nan 8.190 nan 0.000 0.447 58 K N 1.988 122.433 120.400 0.076 0.000 2.395 58 K HA 0.766 5.085 4.320 -0.002 0.000 0.247 58 K C -0.235 176.396 176.600 0.053 0.000 0.973 58 K CA -0.578 55.743 56.287 0.056 0.000 0.828 58 K CB 2.018 34.546 32.500 0.047 0.000 1.272 58 K HN 0.611 nan 8.250 nan 0.000 0.439 59 S N 0.166 115.890 115.700 0.041 0.000 2.614 59 S HA 0.630 5.099 4.470 -0.002 0.000 0.265 59 S C 0.748 175.368 174.600 0.033 0.000 1.303 59 S CA 0.290 58.512 58.200 0.037 0.000 1.000 59 S CB 0.345 63.561 63.200 0.027 0.000 0.935 59 S HN 1.378 nan 8.310 nan 0.000 0.551 60 G N 0.744 109.562 108.800 0.030 0.000 2.615 60 G HA2 0.084 4.043 3.960 -0.002 0.000 0.218 60 G HA3 0.084 4.043 3.960 -0.002 0.000 0.218 60 G C -0.109 174.808 174.900 0.029 0.000 1.339 60 G CA -0.119 44.995 45.100 0.025 0.000 0.884 60 G HN 2.011 nan 8.290 nan 0.000 0.559 61 T N -2.042 112.527 114.554 0.025 0.000 2.949 61 T HA 1.029 5.378 4.350 -0.002 0.000 0.287 61 T C 0.802 175.519 174.700 0.027 0.000 1.034 61 T CA 0.663 62.778 62.100 0.025 0.000 1.018 61 T CB 1.820 70.700 68.868 0.020 0.000 1.135 61 T HN 2.860 nan 8.240 nan 0.000 0.532 62 G N 0.547 109.364 108.800 0.028 0.000 2.278 62 G HA2 0.392 4.351 3.960 -0.002 0.000 0.265 62 G HA3 0.392 4.351 3.960 -0.002 0.000 0.265 62 G C -0.470 174.452 174.900 0.037 0.000 1.329 62 G CA -0.231 44.888 45.100 0.031 0.000 1.017 62 G HN 1.497 nan 8.290 nan 0.000 0.472 63 T N -1.085 113.496 114.554 0.045 0.000 2.925 63 T HA 0.709 5.058 4.350 -0.002 0.000 0.285 63 T C 0.029 174.781 174.700 0.086 0.000 1.021 63 T CA -0.361 61.772 62.100 0.055 0.000 1.042 63 T CB 2.156 71.053 68.868 0.050 0.000 1.037 63 T HN 0.654 nan 8.240 nan 0.000 0.481 64 E N 1.183 121.450 120.200 0.111 0.000 2.481 64 E HA 0.033 4.382 4.350 -0.002 0.000 0.263 64 E C -0.616 176.110 176.600 0.211 0.000 0.992 64 E CA 0.086 56.611 56.400 0.208 0.000 0.938 64 E CB 0.364 30.201 29.700 0.227 0.000 0.933 64 E HN 0.584 nan 8.360 nan 0.000 0.453 65 D N 1.749 122.283 120.400 0.223 0.000 2.460 65 D HA 0.231 4.870 4.640 -0.002 0.000 0.232 65 D C 0.096 176.404 176.300 0.012 0.000 1.079 65 D CA -0.435 53.622 54.000 0.096 0.000 0.864 65 D CB 1.134 41.953 40.800 0.031 0.000 1.048 65 D HN 0.416 nan 8.370 nan 0.000 0.523 66 A N 2.926 125.786 122.820 0.067 0.000 2.168 66 A HA -0.037 4.282 4.320 -0.002 0.000 0.215 66 A C 1.897 179.380 177.584 -0.168 0.000 1.152 66 A CA 0.995 53.023 52.037 -0.016 0.000 0.716 66 A CB -0.076 19.031 19.000 0.179 0.000 0.794 66 A HN 0.554 nan 8.150 nan 0.000 0.465 67 T N -0.041 114.443 114.554 -0.116 0.000 2.732 67 T HA -0.052 4.297 4.350 -0.002 0.000 0.261 67 T C 1.807 176.398 174.700 -0.181 0.000 1.040 67 T CA 1.455 63.484 62.100 -0.117 0.000 1.145 67 T CB -0.106 68.724 68.868 -0.064 0.000 0.866 67 T HN 0.478 nan 8.240 nan 0.000 0.427 68 K N 0.735 121.023 120.400 -0.187 0.000 2.400 68 K HA 0.119 4.438 4.320 -0.002 0.000 0.194 68 K C -0.050 176.344 176.600 -0.344 0.000 1.033 68 K CA 0.168 56.335 56.287 -0.199 0.000 1.021 68 K CB 0.237 32.664 32.500 -0.120 0.000 0.808 68 K HN 0.228 nan 8.250 nan 0.000 0.505 69 K N 1.748 121.785 120.400 -0.604 0.000 3.393 69 K HA -0.176 4.143 4.320 -0.002 0.000 0.272 69 K C -1.164 175.111 176.600 -0.541 0.000 1.004 69 K CA 0.800 56.317 56.287 -1.283 0.000 0.764 69 K CB -1.571 30.042 32.500 -1.479 0.000 1.373 69 K HN 0.395 nan 8.250 nan 0.000 0.458 70 E N 0.355 120.472 120.200 -0.139 0.000 2.187 70 E HA 0.428 4.777 4.350 -0.002 0.000 0.268 70 E C -0.511 176.270 176.600 0.302 0.000 0.896 70 E CA -0.945 55.526 56.400 0.119 0.000 0.766 70 E CB 2.304 32.027 29.700 0.039 0.000 1.142 70 E HN 0.014 nan 8.360 nan 0.000 0.408 71 V N 4.586 124.679 119.914 0.299 0.000 2.417 71 V HA 0.340 4.459 4.120 -0.002 0.000 0.291 71 V C -2.136 174.036 176.094 0.131 0.000 1.024 71 V CA -2.046 60.386 62.300 0.221 0.000 0.861 71 V CB 1.346 33.272 31.823 0.172 0.000 0.985 71 V HN 0.588 nan 8.190 nan 0.000 0.436 72 P HA 0.236 nan 4.420 nan 0.000 0.274 72 P C 0.978 178.314 177.300 0.060 0.000 1.231 72 P CA -0.262 62.880 63.100 0.070 0.000 0.790 72 P CB 1.277 33.011 31.700 0.057 0.000 0.951 73 L N 1.088 122.344 121.223 0.056 0.000 2.127 73 L HA -0.124 4.215 4.340 -0.002 0.000 0.211 73 L C 1.940 178.832 176.870 0.037 0.000 1.089 73 L CA 1.932 56.802 54.840 0.050 0.000 0.757 73 L CB -1.077 41.014 42.059 0.053 0.000 0.899 73 L HN 0.786 nan 8.230 nan 0.000 0.434 74 G N -0.610 108.210 108.800 0.034 0.000 2.175 74 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.244 74 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.244 74 G C -0.017 174.897 174.900 0.024 0.000 0.982 74 G CA 0.088 45.203 45.100 0.026 0.000 0.641 74 G HN 0.199 nan 8.290 nan 0.000 0.527 75 V N 0.579 120.510 119.914 0.029 0.000 2.680 75 V HA 0.875 4.994 4.120 -0.002 0.000 0.309 75 V C 0.514 176.624 176.094 0.028 0.000 1.052 75 V CA 0.119 62.437 62.300 0.030 0.000 0.908 75 V CB 1.648 33.494 31.823 0.039 0.000 1.001 75 V HN 1.532 nan 8.190 nan 0.000 0.431 76 A N 4.579 127.414 122.820 0.024 0.000 2.351 76 A HA 0.685 5.004 4.320 -0.002 0.000 0.257 76 A C 1.437 179.028 177.584 0.012 0.000 1.087 76 A CA 0.342 52.389 52.037 0.017 0.000 0.798 76 A CB 0.850 19.859 19.000 0.014 0.000 1.033 76 A HN 1.863 nan 8.150 nan 0.000 0.488 77 A N 0.807 123.625 122.820 -0.004 0.000 2.019 77 A HA -0.084 4.235 4.320 -0.002 0.000 0.219 77 A C 1.188 178.743 177.584 -0.047 0.000 1.164 77 A CA 1.843 53.862 52.037 -0.029 0.000 0.644 77 A CB -0.347 18.630 19.000 -0.038 0.000 0.805 77 A HN 0.862 nan 8.150 nan 0.000 0.449 78 D N -1.107 119.280 120.400 -0.021 0.000 2.463 78 D HA 0.431 5.071 4.640 -0.002 0.000 0.224 78 D C 1.136 177.452 176.300 0.027 0.000 1.174 78 D CA 0.521 54.514 54.000 -0.011 0.000 0.829 78 D CB -0.198 40.596 40.800 -0.010 0.000 0.993 78 D HN 0.225 nan 8.370 nan 0.000 0.497 79 A N 0.634 123.481 122.820 0.045 0.000 1.978 79 A HA -0.166 4.153 4.320 -0.002 0.000 0.220 79 A C 1.255 178.890 177.584 0.085 0.000 1.170 79 A CA 0.865 52.938 52.037 0.060 0.000 0.636 79 A CB -0.415 18.623 19.000 0.064 0.000 0.810 79 A HN 0.302 nan 8.150 nan 0.000 0.448 80 N N -0.215 118.572 118.700 0.145 0.000 2.446 80 N HA 0.192 4.931 4.740 -0.002 0.000 0.265 80 N C 0.042 175.665 175.510 0.188 0.000 0.975 80 N CA -0.474 52.687 53.050 0.185 0.000 0.928 80 N CB 1.105 39.770 38.487 0.298 0.000 1.160 80 N HN -0.072 nan 8.380 nan 0.000 0.495 81 K N 3.279 123.751 120.400 0.121 0.000 2.574 81 K HA 0.075 4.394 4.320 -0.002 0.000 0.193 81 K C 1.372 178.044 176.600 0.120 0.000 1.035 81 K CA 0.250 56.594 56.287 0.094 0.000 0.982 81 K CB -0.045 32.491 32.500 0.060 0.000 0.795 81 K HN 0.619 nan 8.250 nan 0.000 0.491 82 L N -0.505 120.834 121.223 0.193 0.000 2.362 82 L HA -0.094 4.245 4.340 -0.002 0.000 0.219 82 L C 1.270 178.313 176.870 0.289 0.000 1.134 82 L CA 0.683 55.665 54.840 0.236 0.000 0.807 82 L CB -0.159 42.037 42.059 0.228 0.000 0.927 82 L HN 0.283 nan 8.230 nan 0.000 0.447 83 G N -1.310 107.610 108.800 0.199 0.000 2.356 83 G HA2 0.310 4.269 3.960 -0.002 0.000 0.281 83 G HA3 0.310 4.269 3.960 -0.002 0.000 0.281 83 G C -1.227 173.381 174.900 -0.487 0.000 1.246 83 G CA 0.056 45.059 45.100 -0.161 0.000 0.889 83 G HN -0.067 nan 8.290 nan 0.000 0.486 84 T N -1.579 112.528 114.554 -0.744 0.000 2.893 84 T HA 0.744 5.093 4.350 -0.002 0.000 0.293 84 T C -0.606 173.723 174.700 -0.619 0.000 1.027 84 T CA -0.583 61.203 62.100 -0.523 0.000 0.988 84 T CB 1.754 70.466 68.868 -0.260 0.000 1.043 84 T HN 0.602 nan 8.240 nan 0.000 0.461 85 I N 2.207 122.571 120.570 -0.344 0.000 2.359 85 I HA 0.680 4.849 4.170 -0.002 0.000 0.294 85 I C 0.325 176.395 176.117 -0.078 0.000 0.987 85 I CA -0.717 60.487 61.300 -0.160 0.000 1.225 85 I CB 1.460 39.451 38.000 -0.014 0.000 1.366 85 I HN 1.012 nan 8.210 nan 0.000 0.466 86 A N 6.335 129.136 122.820 -0.033 0.000 2.498 86 A HA 0.857 5.176 4.320 -0.002 0.000 0.298 86 A C -1.632 175.971 177.584 0.031 0.000 1.075 86 A CA -0.515 51.518 52.037 -0.006 0.000 0.714 86 A CB 1.807 20.797 19.000 -0.018 0.000 1.299 86 A HN 0.583 nan 8.150 nan 0.000 0.407 87 L N 0.644 121.888 121.223 0.034 0.000 2.365 87 L HA 0.837 5.176 4.340 -0.002 0.000 0.273 87 L C -0.476 176.415 176.870 0.035 0.000 1.000 87 L CA -0.214 54.656 54.840 0.050 0.000 0.819 87 L CB 1.927 44.020 42.059 0.057 0.000 1.284 87 L HN 0.614 nan 8.230 nan 0.000 0.418 88 K N 5.941 126.362 120.400 0.035 0.000 2.468 88 K HA 0.742 5.061 4.320 -0.002 0.000 0.252 88 K C -2.914 173.695 176.600 0.014 0.000 0.932 88 K CA -1.427 54.872 56.287 0.021 0.000 0.794 88 K CB 2.110 34.620 32.500 0.016 0.000 1.241 88 K HN 0.649 nan 8.250 nan 0.000 0.428 89 P HA 0.320 nan 4.420 nan 0.000 0.274 89 P C -1.101 176.209 177.300 0.016 0.000 1.256 89 P CA -0.052 63.053 63.100 0.008 0.000 0.795 89 P CB 0.577 32.278 31.700 0.001 0.000 1.038 90 D N 0.380 120.788 120.400 0.014 0.000 2.476 90 D HA 0.338 4.977 4.640 -0.002 0.000 0.251 90 D C -2.161 174.147 176.300 0.012 0.000 1.291 90 D CA -1.809 52.202 54.000 0.018 0.000 0.939 90 D CB 0.454 41.266 40.800 0.019 0.000 1.221 90 D HN 0.190 nan 8.370 nan 0.000 0.567 91 P HA 0.617 nan 4.420 nan 0.000 0.276 91 P C -1.236 176.076 177.300 0.021 0.000 1.261 91 P CA -0.758 62.355 63.100 0.022 0.000 0.800 91 P CB 1.217 32.929 31.700 0.019 0.000 1.066 92 A N 0.909 123.748 122.820 0.033 0.000 2.330 92 A HA 0.463 4.782 4.320 -0.002 0.000 0.313 92 A C 0.191 177.796 177.584 0.035 0.000 1.124 92 A CA -0.495 51.559 52.037 0.028 0.000 0.774 92 A CB 0.798 19.817 19.000 0.033 0.000 1.198 92 A HN 0.616 nan 8.150 nan 0.000 0.465 93 D N 1.129 121.542 120.400 0.022 0.000 2.398 93 D HA 0.304 4.943 4.640 -0.002 0.000 0.210 93 D C 1.062 177.376 176.300 0.024 0.000 1.094 93 D CA 0.773 54.789 54.000 0.027 0.000 0.839 93 D CB 0.212 41.019 40.800 0.012 0.000 0.963 93 D HN 1.396 nan 8.370 nan 0.000 0.506 94 G N 0.379 109.184 108.800 0.009 0.000 2.199 94 G HA2 -0.342 3.618 3.960 -0.002 0.000 0.254 94 G HA3 -0.342 3.618 3.960 -0.002 0.000 0.254 94 G C 1.145 176.034 174.900 -0.019 0.000 0.982 94 G CA 0.801 45.898 45.100 -0.005 0.000 0.632 94 G HN 0.664 nan 8.290 nan 0.000 0.529 95 T N -2.288 112.258 114.554 -0.014 0.000 3.107 95 T HA 0.720 5.069 4.350 -0.002 0.000 0.249 95 T C 0.813 175.498 174.700 -0.026 0.000 1.096 95 T CA 1.351 63.441 62.100 -0.018 0.000 1.012 95 T CB 0.569 69.431 68.868 -0.011 0.000 0.977 95 T HN 1.801 nan 8.240 nan 0.000 0.527 96 A N 0.637 123.437 122.820 -0.033 0.000 2.527 96 A HA 0.636 4.955 4.320 -0.002 0.000 0.293 96 A C -1.319 176.228 177.584 -0.062 0.000 1.117 96 A CA -0.951 51.062 52.037 -0.040 0.000 0.723 96 A CB 0.974 19.957 19.000 -0.028 0.000 1.313 96 A HN 0.219 nan 8.150 nan 0.000 0.411 97 D N 0.634 120.994 120.400 -0.067 0.000 2.455 97 D HA 0.335 4.974 4.640 -0.002 0.000 0.241 97 D C -0.328 175.916 176.300 -0.092 0.000 1.138 97 D CA 1.086 55.027 54.000 -0.097 0.000 0.877 97 D CB 0.479 41.231 40.800 -0.080 0.000 1.187 97 D HN 0.376 nan 8.370 nan 0.000 0.451 98 I N 1.201 121.686 120.570 -0.143 0.000 2.441 98 I HA 0.237 4.406 4.170 -0.002 0.000 0.295 98 I C 0.390 176.463 176.117 -0.072 0.000 0.994 98 I CA -0.552 60.690 61.300 -0.098 0.000 1.144 98 I CB 1.819 39.748 38.000 -0.117 0.000 1.314 98 I HN 0.271 nan 8.210 nan 0.000 0.445 99 T N 4.633 119.192 114.554 0.008 0.000 2.824 99 T HA 0.692 5.042 4.350 -0.002 0.000 0.282 99 T C -0.766 174.000 174.700 0.109 0.000 0.993 99 T CA -0.761 61.375 62.100 0.060 0.000 0.967 99 T CB 1.306 70.201 68.868 0.045 0.000 0.960 99 T HN 0.321 nan 8.240 nan 0.000 0.441 100 L N 3.667 124.994 121.223 0.173 0.000 2.313 100 L HA 0.651 4.990 4.340 -0.002 0.000 0.283 100 L C 0.390 177.347 176.870 0.145 0.000 1.013 100 L CA -0.729 54.210 54.840 0.165 0.000 0.816 100 L CB 1.995 44.181 42.059 0.213 0.000 1.236 100 L HN 1.014 nan 8.230 nan 0.000 0.419 101 T N -0.512 114.108 114.554 0.111 0.000 2.863 101 T HA 0.545 4.894 4.350 -0.002 0.000 0.285 101 T C -0.853 173.920 174.700 0.122 0.000 1.009 101 T CA -0.564 61.603 62.100 0.111 0.000 0.989 101 T CB 1.883 70.789 68.868 0.063 0.000 1.004 101 T HN 0.241 nan 8.240 nan 0.000 0.455 102 F N 2.060 122.032 119.950 0.037 0.000 2.375 102 F HA 0.488 5.014 4.527 -0.001 0.000 0.361 102 F C -0.098 175.718 175.800 0.026 0.000 1.117 102 F CA -0.403 57.614 58.000 0.028 0.000 1.037 102 F CB 1.397 40.411 39.000 0.024 0.000 1.192 102 F HN 0.661 nan 8.300 nan 0.000 0.452 103 T N 7.438 121.864 114.554 -0.214 0.000 2.743 103 T HA 0.264 4.613 4.350 -0.002 0.000 0.292 103 T C 0.565 175.229 174.700 -0.060 0.000 0.972 103 T CA -0.487 61.572 62.100 -0.069 0.000 0.967 103 T CB 0.708 69.514 68.868 -0.103 0.000 0.926 103 T HN 0.525 nan 8.240 nan 0.000 0.459 104 M N 3.251 122.939 119.600 0.145 0.000 3.706 104 M HA 0.182 4.661 4.480 -0.002 0.000 0.204 104 M C 1.761 178.115 176.300 0.089 0.000 1.455 104 M CA -0.296 55.126 55.300 0.202 0.000 1.659 104 M CB -0.231 32.499 32.600 0.217 0.000 1.076 104 M HN 0.820 nan 8.290 nan 0.000 0.577 105 G N 0.241 109.058 108.800 0.028 0.000 2.484 105 G HA2 -0.074 3.885 3.960 -0.002 0.000 0.218 105 G HA3 -0.074 3.885 3.960 -0.002 0.000 0.218 105 G C 1.262 176.176 174.900 0.024 0.000 1.130 105 G CA 0.574 45.681 45.100 0.012 0.000 0.784 105 G HN 0.697 nan 8.290 nan 0.000 0.543 106 G N -0.208 108.620 108.800 0.047 0.000 3.189 106 G HA2 0.500 4.459 3.960 -0.002 0.000 0.225 106 G HA3 0.500 4.459 3.960 -0.002 0.000 0.225 106 G C 0.660 175.592 174.900 0.053 0.000 1.159 106 G CA 0.672 45.801 45.100 0.048 0.000 0.763 106 G HN 0.624 nan 8.290 nan 0.000 0.549 107 A N -0.036 122.818 122.820 0.057 0.000 2.259 107 A HA 0.746 5.065 4.320 -0.002 0.000 0.278 107 A C 1.115 178.702 177.584 0.005 0.000 1.107 107 A CA 0.209 52.269 52.037 0.038 0.000 0.828 107 A CB 0.141 19.166 19.000 0.042 0.000 1.111 107 A HN 0.469 nan 8.150 nan 0.000 0.498 108 G N -1.017 107.769 108.800 -0.023 0.000 2.611 108 G HA2 0.398 4.358 3.960 -0.002 0.000 0.273 108 G HA3 0.398 4.358 3.960 -0.002 0.000 0.273 108 G C -1.775 173.097 174.900 -0.047 0.000 1.305 108 G CA -0.540 44.530 45.100 -0.049 0.000 1.010 108 G HN 0.424 nan 8.290 nan 0.000 0.509 109 P HA -0.025 nan 4.420 nan 0.000 0.217 109 P C 1.595 178.882 177.300 -0.022 0.000 1.150 109 P CA 1.370 64.453 63.100 -0.029 0.000 0.832 109 P CB 0.170 31.853 31.700 -0.028 0.000 0.787 110 K N -1.057 119.312 120.400 -0.051 0.000 2.148 110 K HA -0.029 4.290 4.320 -0.002 0.000 0.204 110 K C 1.407 178.001 176.600 -0.010 0.000 1.050 110 K CA 1.024 57.296 56.287 -0.026 0.000 0.942 110 K CB -0.252 32.179 32.500 -0.113 0.000 0.724 110 K HN 0.105 nan 8.250 nan 0.000 0.446 111 N N 0.736 119.406 118.700 -0.049 0.000 2.205 111 N HA -0.015 4.724 4.740 -0.002 0.000 0.201 111 N C -0.284 175.243 175.510 0.027 0.000 1.128 111 N CA 0.090 53.138 53.050 -0.004 0.000 0.867 111 N CB 0.574 39.041 38.487 -0.034 0.000 0.996 111 N HN 0.092 nan 8.380 nan 0.000 0.503 112 K N 0.476 120.886 120.400 0.017 0.000 2.451 112 K HA 0.192 4.511 4.320 -0.002 0.000 0.280 112 K C 0.997 177.617 176.600 0.034 0.000 1.020 112 K CA 1.005 57.308 56.287 0.026 0.000 1.008 112 K CB 0.166 32.674 32.500 0.014 0.000 0.917 112 K HN 0.209 nan 8.250 nan 0.000 0.478 113 G N 2.783 111.606 108.800 0.039 0.000 2.176 113 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.253 113 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.253 113 G C -0.261 174.668 174.900 0.048 0.000 0.979 113 G CA -0.004 45.117 45.100 0.035 0.000 0.641 113 G HN 0.530 nan 8.290 nan 0.000 0.530 114 K N 0.208 120.648 120.400 0.066 0.000 2.098 114 K HA 0.749 5.068 4.320 -0.002 0.000 0.257 114 K C 0.326 176.986 176.600 0.099 0.000 0.999 114 K CA -0.403 55.931 56.287 0.079 0.000 0.924 114 K CB 1.336 33.889 32.500 0.088 0.000 1.028 114 K HN 0.355 nan 8.250 nan 0.000 0.466 115 I N 2.425 123.054 120.570 0.097 0.000 2.499 115 I HA 0.337 4.506 4.170 -0.002 0.000 0.288 115 I C -0.287 175.900 176.117 0.116 0.000 1.048 115 I CA -0.661 60.705 61.300 0.110 0.000 1.062 115 I CB 1.613 39.657 38.000 0.075 0.000 1.238 115 I HN 0.291 nan 8.210 nan 0.000 0.426 116 I N 5.109 125.771 120.570 0.153 0.000 2.331 116 I HA 0.339 4.508 4.170 -0.002 0.000 0.292 116 I C -0.220 175.978 176.117 0.135 0.000 0.998 116 I CA -0.086 61.292 61.300 0.130 0.000 1.267 116 I CB 1.633 39.705 38.000 0.119 0.000 1.386 116 I HN 0.507 nan 8.210 nan 0.000 0.476 117 T N 7.344 121.964 114.554 0.111 0.000 2.809 117 T HA 0.526 4.875 4.350 -0.002 0.000 0.284 117 T C -0.296 174.483 174.700 0.132 0.000 0.992 117 T CA -0.506 61.662 62.100 0.113 0.000 0.957 117 T CB 1.033 69.953 68.868 0.087 0.000 0.942 117 T HN 0.266 nan 8.240 nan 0.000 0.439 118 L N 3.312 124.640 121.223 0.176 0.000 2.296 118 L HA 0.589 4.928 4.340 -0.002 0.000 0.286 118 L C 0.125 177.162 176.870 0.278 0.000 1.023 118 L CA -0.730 54.268 54.840 0.264 0.000 0.812 118 L CB 1.518 43.770 42.059 0.322 0.000 1.223 118 L HN 0.564 nan 8.230 nan 0.000 0.421 119 T N 2.783 117.464 114.554 0.212 0.000 2.824 119 T HA 0.374 4.723 4.350 -0.002 0.000 0.282 119 T C -0.383 174.196 174.700 -0.202 0.000 0.993 119 T CA -0.588 61.523 62.100 0.019 0.000 0.967 119 T CB 1.980 70.850 68.868 0.002 0.000 0.960 119 T HN 0.461 nan 8.240 nan 0.000 0.441 120 R N 2.748 122.892 120.500 -0.593 0.000 2.265 120 R HA 0.423 4.762 4.340 -0.002 0.000 0.328 120 R C -0.335 175.678 176.300 -0.478 0.000 0.969 120 R CA -0.531 54.989 56.100 -0.967 0.000 0.832 120 R CB 0.488 29.752 30.300 -1.727 0.000 1.139 120 R HN 0.757 nan 8.270 nan 0.000 0.457 121 T N 1.901 116.258 114.554 -0.329 0.000 2.780 121 T HA 0.270 4.619 4.350 -0.002 0.000 0.294 121 T C 1.318 175.916 174.700 -0.171 0.000 0.949 121 T CA -0.439 61.548 62.100 -0.188 0.000 1.074 121 T CB 1.808 70.607 68.868 -0.115 0.000 0.910 121 T HN 0.629 nan 8.240 nan 0.000 0.501 122 A N 2.917 125.660 122.820 -0.129 0.000 2.015 122 A HA 0.262 4.581 4.320 -0.002 0.000 0.219 122 A C 2.498 180.041 177.584 -0.068 0.000 1.163 122 A CA 1.130 53.107 52.037 -0.099 0.000 0.646 122 A CB -1.071 17.885 19.000 -0.074 0.000 0.806 122 A HN 1.084 nan 8.150 nan 0.000 0.448 123 A N 0.556 123.341 122.820 -0.059 0.000 1.969 123 A HA -0.078 4.241 4.320 -0.002 0.000 0.218 123 A C 1.474 179.037 177.584 -0.035 0.000 1.169 123 A CA 1.957 53.971 52.037 -0.039 0.000 0.635 123 A CB -0.277 18.703 19.000 -0.033 0.000 0.810 123 A HN 0.640 nan 8.150 nan 0.000 0.445 124 D N -4.673 115.699 120.400 -0.046 0.000 2.525 124 D HA 0.285 4.924 4.640 -0.002 0.000 0.231 124 D C 0.997 177.275 176.300 -0.037 0.000 1.216 124 D CA 0.771 54.751 54.000 -0.033 0.000 0.813 124 D CB -0.693 40.093 40.800 -0.023 0.000 1.108 124 D HN 0.778 nan 8.370 nan 0.000 0.524 125 G N 0.774 109.529 108.800 -0.075 0.000 2.153 125 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.252 125 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.252 125 G C -0.082 174.761 174.900 -0.095 0.000 0.994 125 G CA 0.520 45.567 45.100 -0.090 0.000 0.698 125 G HN 0.403 nan 8.290 nan 0.000 0.521 126 L N -1.284 119.876 121.223 -0.105 0.000 2.360 126 L HA 0.716 5.055 4.340 -0.002 0.000 0.271 126 L C 0.390 177.191 176.870 -0.114 0.000 1.057 126 L CA -1.080 53.747 54.840 -0.022 0.000 0.803 126 L CB 0.864 42.931 42.059 0.013 0.000 1.207 126 L HN 0.155 nan 8.230 nan 0.000 0.445 127 W N 1.113 122.420 121.300 0.011 0.000 2.570 127 W HA 0.530 5.189 4.660 -0.002 0.000 0.337 127 W C -0.211 176.315 176.519 0.012 0.000 1.067 127 W CA -0.370 56.983 57.345 0.013 0.000 1.229 127 W CB 1.873 31.341 29.460 0.013 0.000 1.355 127 W HN 0.304 nan 8.180 nan 0.000 0.555 128 K N 0.508 121.063 120.400 0.258 0.000 2.482 128 K HA 0.817 5.136 4.320 -0.002 0.000 0.257 128 K C -1.484 175.218 176.600 0.171 0.000 0.969 128 K CA -1.002 55.385 56.287 0.166 0.000 0.842 128 K CB 1.268 33.822 32.500 0.091 0.000 1.359 128 K HN 0.734 nan 8.250 nan 0.000 0.441 129 c N 2.396 121.067 118.600 0.118 0.000 2.396 129 c HA 0.861 5.430 4.570 -0.002 0.000 0.321 129 c C -0.333 173.802 174.090 0.075 0.000 1.233 129 c CA 0.552 56.941 56.329 0.101 0.000 1.440 129 c CB 0.029 42.585 42.510 0.076 0.000 2.110 129 c HN 1.237 nan 8.230 nan 0.000 0.473 130 T N 2.319 116.918 114.554 0.074 0.000 2.907 130 T HA 0.787 5.136 4.350 -0.002 0.000 0.292 130 T C -0.595 174.143 174.700 0.064 0.000 1.043 130 T CA -0.527 61.609 62.100 0.060 0.000 1.003 130 T CB 1.720 70.619 68.868 0.052 0.000 1.084 130 T HN 0.917 nan 8.240 nan 0.000 0.483 131 S N 0.172 115.906 115.700 0.057 0.000 2.546 131 S HA 0.498 4.967 4.470 -0.002 0.000 0.274 131 S C -0.800 173.835 174.600 0.059 0.000 1.121 131 S CA -0.638 57.600 58.200 0.065 0.000 0.887 131 S CB 1.552 64.792 63.200 0.067 0.000 1.094 131 S HN 0.901 nan 8.310 nan 0.000 0.474 132 D N 2.098 122.537 120.400 0.064 0.000 2.368 132 D HA 0.140 4.779 4.640 -0.002 0.000 0.218 132 D C 0.307 176.649 176.300 0.070 0.000 1.112 132 D CA -0.128 53.906 54.000 0.058 0.000 0.834 132 D CB -0.153 40.678 40.800 0.051 0.000 0.953 132 D HN 0.541 nan 8.370 nan 0.000 0.505 133 Q N 0.655 120.508 119.800 0.088 0.000 2.540 133 Q HA 0.081 4.420 4.340 -0.002 0.000 0.256 133 Q C -0.307 175.756 176.000 0.105 0.000 1.084 133 Q CA -0.080 55.798 55.803 0.124 0.000 0.956 133 Q CB 0.454 29.290 28.738 0.164 0.000 1.303 133 Q HN 0.147 nan 8.270 nan 0.000 0.509 134 D N 1.583 122.068 120.400 0.142 0.000 2.525 134 D HA -0.016 4.623 4.640 -0.002 0.000 0.235 134 D C 1.276 177.544 176.300 -0.053 0.000 1.137 134 D CA 0.855 54.881 54.000 0.042 0.000 0.868 134 D CB 0.566 41.388 40.800 0.036 0.000 1.180 134 D HN 0.712 nan 8.370 nan 0.000 0.465 135 E N 2.697 122.846 120.200 -0.085 0.000 2.147 135 E HA -0.312 4.037 4.350 -0.002 0.000 0.199 135 E C 1.657 178.163 176.600 -0.158 0.000 1.005 135 E CA 2.064 58.412 56.400 -0.087 0.000 0.810 135 E CB -1.018 28.639 29.700 -0.073 0.000 0.736 135 E HN 0.791 nan 8.360 nan 0.000 0.460 136 Q N -1.688 117.905 119.800 -0.346 0.000 2.436 136 Q HA 0.047 4.386 4.340 -0.002 0.000 0.209 136 Q C 1.122 176.865 176.000 -0.427 0.000 0.965 136 Q CA 1.271 56.807 55.803 -0.446 0.000 0.910 136 Q CB -0.167 28.221 28.738 -0.584 0.000 0.980 136 Q HN 0.568 nan 8.270 nan 0.000 0.491 137 F N 0.495 120.453 119.950 0.012 0.000 2.682 137 F HA 0.413 4.939 4.527 -0.002 0.000 0.308 137 F C 0.509 176.313 175.800 0.007 0.000 1.093 137 F CA -1.226 56.782 58.000 0.012 0.000 1.244 137 F CB 0.365 39.375 39.000 0.017 0.000 1.052 137 F HN -0.082 nan 8.300 nan 0.000 0.573 138 I N 3.943 124.581 120.570 0.115 0.000 2.598 138 I HA 0.065 4.234 4.170 -0.002 0.000 0.284 138 I C -1.802 174.349 176.117 0.056 0.000 1.140 138 I CA -1.606 59.740 61.300 0.077 0.000 1.420 138 I CB 0.308 38.333 38.000 0.042 0.000 1.387 138 I HN -0.163 nan 8.210 nan 0.000 0.553 139 P HA 0.048 nan 4.420 nan 0.000 0.272 139 P C -0.638 176.671 177.300 0.016 0.000 1.230 139 P CA -0.628 62.487 63.100 0.025 0.000 0.788 139 P CB 0.471 32.174 31.700 0.005 0.000 0.949 140 K N 1.082 121.487 120.400 0.008 0.000 2.484 140 K HA 0.188 4.507 4.320 -0.002 0.000 0.280 140 K C 1.008 177.610 176.600 0.004 0.000 1.013 140 K CA 0.968 57.258 56.287 0.004 0.000 1.029 140 K CB -0.807 31.692 32.500 -0.001 0.000 0.902 140 K HN 0.781 nan 8.250 nan 0.000 0.481 141 G N 2.778 111.583 108.800 0.008 0.000 2.213 141 G HA2 -0.249 3.711 3.960 -0.002 0.000 0.236 141 G HA3 -0.249 3.711 3.960 -0.002 0.000 0.236 141 G C -0.018 174.896 174.900 0.023 0.000 0.991 141 G CA 0.032 45.139 45.100 0.013 0.000 0.629 141 G HN 0.672 nan 8.290 nan 0.000 0.517 142 c N 1.558 120.172 118.600 0.024 0.000 2.365 142 c HA 0.901 5.470 4.570 -0.002 0.000 0.349 142 c C 0.972 175.080 174.090 0.030 0.000 1.191 142 c CA 0.222 56.571 56.329 0.033 0.000 2.114 142 c CB 1.286 43.818 42.510 0.036 0.000 2.367 142 c HN 1.050 nan 8.230 nan 0.000 0.530 143 S N 2.061 117.781 115.700 0.033 0.000 2.715 143 S HA 0.643 5.112 4.470 -0.002 0.000 0.307 143 S C -0.440 174.178 174.600 0.030 0.000 1.119 143 S CA -0.794 57.422 58.200 0.027 0.000 0.937 143 S CB 0.921 64.136 63.200 0.025 0.000 1.150 143 S HN 0.736 nan 8.310 nan 0.000 0.521 144 R N 0.000 120.514 120.500 0.023 0.000 2.786 144 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 144 R CA 0.000 56.115 56.100 0.024 0.000 0.921 144 R CB 0.000 30.310 30.300 0.017 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535