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 2r4i_1_B DATA FIRST_RESID 2 DATA SEQUENCE NQRDVILDCE KKLLTAIQNN DVESLEVLLH DDLLFIIPSG ETVTKETDIA DATA SEQUENCE AYSSGKIALR AVVPSDYIIR IIHDTVVVSV NIEIKGEYXE HTLDNTFRYL DATA SEQUENCE RVWKLFDGNW KVIAGSCTAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.467 175.510 -0.071 0.000 1.280 2 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 2 N CB 0.000 38.457 38.487 -0.050 0.000 1.341 3 Q N -0.184 119.580 119.800 -0.061 0.000 2.084 3 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 3 Q C 1.725 177.599 176.000 -0.209 0.000 0.978 3 Q CA 1.604 57.352 55.803 -0.092 0.000 0.844 3 Q CB -0.007 28.715 28.738 -0.028 0.000 0.898 3 Q HN 0.585 nan 8.270 nan 0.000 0.426 4 R N 0.073 120.469 120.500 -0.172 0.000 2.073 4 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 4 R C 1.378 177.526 176.300 -0.254 0.000 1.134 4 R CA 1.929 57.905 56.100 -0.208 0.000 0.952 4 R CB -0.133 30.082 30.300 -0.142 0.000 0.850 4 R HN 0.344 nan 8.270 nan 0.000 0.433 5 D N -0.027 120.255 120.400 -0.197 0.000 2.144 5 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 5 D C 1.971 178.128 176.300 -0.239 0.000 0.984 5 D CA 0.986 54.869 54.000 -0.195 0.000 0.834 5 D CB -0.117 40.605 40.800 -0.130 0.000 0.955 5 D HN 0.103 nan 8.370 nan 0.000 0.465 6 V N 1.503 121.268 119.914 -0.250 0.000 2.295 6 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 6 V C 2.464 178.247 176.094 -0.519 0.000 1.049 6 V CA 1.006 63.126 62.300 -0.299 0.000 1.024 6 V CB -0.209 31.490 31.823 -0.208 0.000 0.648 6 V HN 0.192 nan 8.190 nan 0.000 0.447 7 I N -0.403 119.760 120.570 -0.677 0.000 2.315 7 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 7 I C 2.351 178.052 176.117 -0.694 0.000 1.117 7 I CA 1.660 62.422 61.300 -0.897 0.000 1.404 7 I CB -0.914 36.571 38.000 -0.859 0.000 1.071 7 I HN 0.296 nan 8.210 nan 0.000 0.419 8 L N 0.280 121.189 121.223 -0.524 0.000 2.083 8 L HA -0.248 4.092 4.340 -0.000 0.000 0.209 8 L C 2.203 178.865 176.870 -0.347 0.000 1.083 8 L CA 1.530 56.083 54.840 -0.478 0.000 0.752 8 L CB -0.540 41.264 42.059 -0.425 0.000 0.899 8 L HN 0.233 nan 8.230 nan 0.000 0.433 9 D N -0.737 119.477 120.400 -0.310 0.000 2.117 9 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 9 D C 2.241 178.396 176.300 -0.240 0.000 0.982 9 D CA 1.226 55.092 54.000 -0.222 0.000 0.828 9 D CB 0.049 40.742 40.800 -0.179 0.000 0.967 9 D HN 0.289 nan 8.370 nan 0.000 0.464 10 C N 0.870 119.928 119.300 -0.404 0.000 2.413 10 C HA -0.075 4.385 4.460 -0.000 0.000 0.276 10 C C 2.507 177.328 174.990 -0.282 0.000 1.248 10 C CA 0.415 59.142 59.018 -0.485 0.000 1.742 10 C CB -0.903 26.165 27.740 -1.120 0.000 2.017 10 C HN 0.421 nan 8.230 nan 0.000 0.481 11 E N 0.870 120.897 120.200 -0.289 0.000 2.058 11 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 11 E C 2.405 179.041 176.600 0.060 0.000 0.997 11 E CA 1.563 57.989 56.400 0.043 0.000 0.801 11 E CB -0.475 29.232 29.700 0.011 0.000 0.746 11 E HN 0.616 nan 8.360 nan 0.000 0.450 12 K N 1.183 121.569 120.400 -0.024 0.000 2.063 12 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 12 K C 2.071 178.677 176.600 0.010 0.000 1.048 12 K CA 1.624 57.910 56.287 -0.002 0.000 0.928 12 K CB -0.208 32.270 32.500 -0.036 0.000 0.713 12 K HN 0.169 nan 8.250 nan 0.000 0.442 13 K N -0.067 120.335 120.400 0.002 0.000 2.057 13 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 13 K C 2.217 178.849 176.600 0.053 0.000 1.049 13 K CA 1.579 57.880 56.287 0.023 0.000 0.931 13 K CB -0.385 32.130 32.500 0.025 0.000 0.714 13 K HN 0.166 nan 8.250 nan 0.000 0.440 14 L N 1.485 122.777 121.223 0.116 0.000 2.017 14 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 14 L C 1.883 178.771 176.870 0.030 0.000 1.073 14 L CA 1.601 56.514 54.840 0.122 0.000 0.745 14 L CB -0.343 41.877 42.059 0.270 0.000 0.894 14 L HN 0.131 nan 8.230 nan 0.000 0.432 15 L N -1.388 119.859 121.223 0.040 0.000 2.093 15 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 15 L C 2.326 179.191 176.870 -0.009 0.000 1.085 15 L CA 1.519 56.359 54.840 0.001 0.000 0.755 15 L CB -1.109 40.962 42.059 0.019 0.000 0.904 15 L HN 0.283 nan 8.230 nan 0.000 0.435 16 T N 0.105 114.660 114.554 0.000 0.000 2.746 16 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 16 T C 2.056 176.740 174.700 -0.026 0.000 1.039 16 T CA 1.364 63.461 62.100 -0.006 0.000 1.142 16 T CB -0.184 68.684 68.868 -0.000 0.000 0.866 16 T HN 0.450 nan 8.240 nan 0.000 0.444 17 A N 1.059 123.854 122.820 -0.042 0.000 1.902 17 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 17 A C 2.286 179.775 177.584 -0.159 0.000 1.181 17 A CA 1.200 53.185 52.037 -0.087 0.000 0.623 17 A CB -0.766 18.180 19.000 -0.089 0.000 0.818 17 A HN 0.515 nan 8.150 nan 0.000 0.443 18 I N -0.819 119.645 120.570 -0.178 0.000 2.179 18 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 18 I C 2.818 178.909 176.117 -0.043 0.000 1.088 18 I CA 1.881 63.048 61.300 -0.222 0.000 1.357 18 I CB -0.327 37.599 38.000 -0.123 0.000 1.051 18 I HN 0.513 nan 8.210 nan 0.000 0.409 19 Q N 1.041 120.835 119.800 -0.009 0.000 2.170 19 Q HA -0.194 4.146 4.340 -0.000 0.000 0.203 19 Q C 1.156 177.175 176.000 0.032 0.000 0.976 19 Q CA 1.721 57.543 55.803 0.032 0.000 0.858 19 Q CB 0.025 28.778 28.738 0.024 0.000 0.907 19 Q HN 0.556 nan 8.270 nan 0.000 0.433 20 N N 0.255 118.957 118.700 0.003 0.000 2.235 20 N HA 0.091 4.831 4.740 -0.000 0.000 0.209 20 N C -0.888 174.624 175.510 0.004 0.000 1.122 20 N CA -0.074 52.980 53.050 0.007 0.000 0.845 20 N CB 0.577 39.062 38.487 -0.003 0.000 1.004 20 N HN 0.167 nan 8.380 nan 0.000 0.499 21 N N 1.541 120.242 118.700 0.001 0.000 2.716 21 N HA -0.203 4.537 4.740 -0.000 0.000 0.250 21 N C -1.020 174.469 175.510 -0.035 0.000 1.033 21 N CA 0.922 53.978 53.050 0.011 0.000 0.727 21 N CB -0.891 37.652 38.487 0.094 0.000 0.950 21 N HN 0.442 nan 8.380 nan 0.000 0.541 22 D N 0.914 121.265 120.400 -0.080 0.000 2.508 22 D HA 0.189 4.829 4.640 -0.000 0.000 0.224 22 D C 1.540 177.789 176.300 -0.085 0.000 1.171 22 D CA -0.330 53.633 54.000 -0.060 0.000 1.006 22 D CB 0.286 41.056 40.800 -0.049 0.000 1.073 22 D HN 0.163 nan 8.370 nan 0.000 0.513 23 V N 1.387 121.268 119.914 -0.056 0.000 2.759 23 V HA -0.135 3.985 4.120 -0.000 0.000 0.256 23 V C 1.605 177.677 176.094 -0.037 0.000 1.080 23 V CA 1.131 63.402 62.300 -0.049 0.000 1.101 23 V CB -0.464 31.360 31.823 0.001 0.000 0.698 23 V HN 0.148 nan 8.190 nan 0.000 0.477 24 E N 1.473 121.657 120.200 -0.026 0.000 2.072 24 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 24 E C 2.441 179.030 176.600 -0.018 0.000 0.985 24 E CA 1.718 58.107 56.400 -0.018 0.000 0.801 24 E CB -0.510 29.184 29.700 -0.011 0.000 0.750 24 E HN 0.649 nan 8.360 nan 0.000 0.452 25 S N 0.287 115.973 115.700 -0.023 0.000 2.355 25 S HA -0.038 4.432 4.470 -0.000 0.000 0.222 25 S C 1.904 176.494 174.600 -0.017 0.000 1.031 25 S CA 0.693 58.886 58.200 -0.012 0.000 0.993 25 S CB -0.228 62.964 63.200 -0.014 0.000 0.859 25 S HN 0.149 nan 8.310 nan 0.000 0.453 26 L N 1.394 122.581 121.223 -0.060 0.000 2.079 26 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 26 L C 2.660 179.505 176.870 -0.041 0.000 1.081 26 L CA 1.417 56.211 54.840 -0.075 0.000 0.752 26 L CB -0.607 41.359 42.059 -0.155 0.000 0.896 26 L HN 0.294 nan 8.230 nan 0.000 0.433 27 E N 0.477 120.656 120.200 -0.034 0.000 2.118 27 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 27 E C 1.910 178.492 176.600 -0.030 0.000 0.992 27 E CA 1.740 58.121 56.400 -0.032 0.000 0.804 27 E CB -0.206 29.478 29.700 -0.027 0.000 0.741 27 E HN 0.268 nan 8.360 nan 0.000 0.458 28 V N 0.267 120.177 119.914 -0.007 0.000 2.446 28 V HA -0.086 4.033 4.120 -0.000 0.000 0.244 28 V C 2.416 178.545 176.094 0.058 0.000 1.039 28 V CA 1.329 63.639 62.300 0.016 0.000 1.045 28 V CB -0.372 31.473 31.823 0.036 0.000 0.681 28 V HN 0.251 nan 8.190 nan 0.000 0.459 29 L N -0.442 120.829 121.223 0.081 0.000 2.179 29 L HA 0.069 4.409 4.340 -0.000 0.000 0.208 29 L C 0.747 177.658 176.870 0.067 0.000 1.096 29 L CA 0.786 55.723 54.840 0.161 0.000 0.779 29 L CB -0.184 41.993 42.059 0.197 0.000 0.922 29 L HN 0.220 nan 8.230 nan 0.000 0.443 30 L N -0.093 121.127 121.223 -0.005 0.000 2.292 30 L HA 0.224 4.564 4.340 -0.000 0.000 0.284 30 L C 0.310 177.166 176.870 -0.024 0.000 1.065 30 L CA -0.473 54.347 54.840 -0.034 0.000 0.806 30 L CB 0.736 42.771 42.059 -0.041 0.000 1.175 30 L HN 0.079 nan 8.230 nan 0.000 0.431 31 H N 3.174 122.182 119.070 -0.105 0.000 2.732 31 H HA -0.006 4.550 4.556 -0.000 0.000 0.351 31 H C 0.158 175.413 175.328 -0.121 0.000 1.090 31 H CA -0.077 55.864 56.048 -0.178 0.000 1.431 31 H CB 1.429 31.048 29.762 -0.238 0.000 1.447 31 H HN 0.669 nan 8.280 nan 0.000 0.582 32 D N 2.383 122.556 120.400 -0.379 0.000 2.158 32 D HA -0.147 4.493 4.640 -0.000 0.000 0.197 32 D C 0.471 176.798 176.300 0.045 0.000 0.995 32 D CA 1.320 55.227 54.000 -0.155 0.000 0.846 32 D CB 0.149 40.811 40.800 -0.229 0.000 0.941 32 D HN 0.594 nan 8.370 nan 0.000 0.456 33 D N 0.300 120.871 120.400 0.285 0.000 2.427 33 D HA 0.085 4.724 4.640 -0.000 0.000 0.224 33 D C 0.591 176.971 176.300 0.132 0.000 1.157 33 D CA -0.240 53.879 54.000 0.197 0.000 0.828 33 D CB -0.077 40.839 40.800 0.194 0.000 0.974 33 D HN 0.232 nan 8.370 nan 0.000 0.498 34 L N -1.200 120.104 121.223 0.134 0.000 2.473 34 L HA 0.331 4.671 4.340 -0.000 0.000 0.268 34 L C -0.382 176.539 176.870 0.085 0.000 1.215 34 L CA -0.136 54.757 54.840 0.088 0.000 0.823 34 L CB 0.407 42.522 42.059 0.092 0.000 1.099 34 L HN -0.214 nan 8.230 nan 0.000 0.483 35 L N 2.045 123.318 121.223 0.083 0.000 2.386 35 L HA 0.565 4.905 4.340 -0.000 0.000 0.271 35 L C -0.957 175.998 176.870 0.141 0.000 0.993 35 L CA -0.260 54.636 54.840 0.093 0.000 0.819 35 L CB 1.882 43.968 42.059 0.044 0.000 1.294 35 L HN 0.628 nan 8.230 nan 0.000 0.414 36 F N 3.204 123.159 119.950 0.007 0.000 2.551 36 F HA 0.645 5.172 4.527 0.000 0.000 0.316 36 F C -0.510 175.287 175.800 -0.005 0.000 1.089 36 F CA -0.543 57.460 58.000 0.005 0.000 0.915 36 F CB 1.585 40.598 39.000 0.021 0.000 1.186 36 F HN 0.172 nan 8.300 nan 0.000 0.456 37 I N 6.836 127.191 120.570 -0.359 0.000 2.412 37 I HA 0.441 4.611 4.170 -0.000 0.000 0.296 37 I C -0.278 175.773 176.117 -0.110 0.000 0.987 37 I CA -0.872 60.331 61.300 -0.161 0.000 1.180 37 I CB 1.619 39.514 38.000 -0.174 0.000 1.340 37 I HN 0.492 nan 8.210 nan 0.000 0.455 38 I N 2.988 123.588 120.570 0.051 0.000 2.982 38 I HA 0.515 4.685 4.170 -0.000 0.000 0.312 38 I C -2.124 173.987 176.117 -0.009 0.000 1.041 38 I CA -2.341 59.002 61.300 0.070 0.000 1.053 38 I CB 1.130 39.202 38.000 0.120 0.000 1.248 38 I HN 0.224 nan 8.210 nan 0.000 0.471 39 P HA -0.169 nan 4.420 nan 0.000 0.218 39 P C 1.443 178.738 177.300 -0.009 0.000 1.146 39 P CA 1.745 64.835 63.100 -0.016 0.000 0.813 39 P CB -0.027 31.680 31.700 0.010 0.000 0.778 40 S N -2.167 113.535 115.700 0.003 0.000 2.555 40 S HA 0.139 4.609 4.470 -0.000 0.000 0.230 40 S C 1.762 176.366 174.600 0.007 0.000 0.978 40 S CA 0.754 58.960 58.200 0.011 0.000 0.934 40 S CB -1.230 61.988 63.200 0.029 0.000 0.766 40 S HN 0.305 nan 8.310 nan 0.000 0.533 41 G N 0.536 109.335 108.800 -0.001 0.000 2.175 41 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.244 41 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.244 41 G C -0.206 174.696 174.900 0.004 0.000 0.982 41 G CA 0.087 45.183 45.100 -0.007 0.000 0.641 41 G HN 0.606 nan 8.290 nan 0.000 0.527 42 E N 0.832 121.044 120.200 0.021 0.000 2.390 42 E HA 0.449 4.799 4.350 -0.000 0.000 0.261 42 E C -0.094 176.531 176.600 0.042 0.000 1.076 42 E CA 0.292 56.711 56.400 0.032 0.000 0.905 42 E CB 0.605 30.331 29.700 0.044 0.000 0.984 42 E HN 0.143 nan 8.360 nan 0.000 0.427 43 T N 1.813 116.392 114.554 0.042 0.000 2.767 43 T HA 0.333 4.683 4.350 -0.000 0.000 0.284 43 T C -0.397 174.348 174.700 0.076 0.000 0.973 43 T CA -0.605 61.527 62.100 0.053 0.000 0.996 43 T CB 0.850 69.738 68.868 0.033 0.000 0.927 43 T HN 0.092 nan 8.240 nan 0.000 0.456 44 V N 3.956 123.943 119.914 0.122 0.000 2.555 44 V HA 0.586 4.706 4.120 -0.000 0.000 0.302 44 V C 0.727 176.889 176.094 0.113 0.000 1.038 44 V CA -0.977 61.392 62.300 0.115 0.000 0.887 44 V CB 1.925 33.831 31.823 0.137 0.000 0.991 44 V HN 1.082 nan 8.190 nan 0.000 0.434 45 T N 0.606 115.204 114.554 0.073 0.000 2.912 45 T HA 0.348 4.698 4.350 -0.000 0.000 0.280 45 T C 1.002 175.733 174.700 0.051 0.000 0.989 45 T CA -0.519 61.618 62.100 0.062 0.000 0.995 45 T CB 1.549 70.442 68.868 0.042 0.000 1.077 45 T HN 0.627 nan 8.240 nan 0.000 0.531 46 K N 0.480 120.906 120.400 0.044 0.000 2.044 46 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 46 K C 2.099 178.713 176.600 0.022 0.000 1.049 46 K CA 1.871 58.174 56.287 0.028 0.000 0.927 46 K CB -0.200 32.308 32.500 0.012 0.000 0.713 46 K HN 0.770 nan 8.250 nan 0.000 0.443 47 E N -0.477 119.732 120.200 0.016 0.000 2.058 47 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 47 E C 1.991 178.598 176.600 0.012 0.000 0.997 47 E CA 1.976 58.383 56.400 0.010 0.000 0.801 47 E CB -0.100 29.603 29.700 0.006 0.000 0.746 47 E HN 0.388 nan 8.360 nan 0.000 0.450 48 T N 0.631 115.193 114.554 0.013 0.000 2.746 48 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 48 T C 1.506 176.202 174.700 -0.005 0.000 1.039 48 T CA 1.604 63.706 62.100 0.003 0.000 1.142 48 T CB -0.315 68.560 68.868 0.011 0.000 0.866 48 T HN 0.160 nan 8.240 nan 0.000 0.444 49 D N 0.767 121.177 120.400 0.016 0.000 2.084 49 D HA -0.015 4.625 4.640 -0.000 0.000 0.194 49 D C 2.017 178.382 176.300 0.108 0.000 0.990 49 D CA 0.833 54.851 54.000 0.030 0.000 0.826 49 D CB -0.295 40.534 40.800 0.049 0.000 0.971 49 D HN 0.316 nan 8.370 nan 0.000 0.453 50 I N 0.401 121.039 120.570 0.114 0.000 2.226 50 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 50 I C 2.401 178.572 176.117 0.090 0.000 1.100 50 I CA 0.990 62.373 61.300 0.139 0.000 1.374 50 I CB -0.303 37.735 38.000 0.064 0.000 1.057 50 I HN 0.039 nan 8.210 nan 0.000 0.413 51 A N 0.807 123.644 122.820 0.027 0.000 1.940 51 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 51 A C 2.542 180.098 177.584 -0.047 0.000 1.176 51 A CA 2.005 54.038 52.037 -0.007 0.000 0.631 51 A CB -0.777 18.212 19.000 -0.019 0.000 0.814 51 A HN 0.456 nan 8.150 nan 0.000 0.446 52 A N -1.302 121.454 122.820 -0.107 0.000 1.877 52 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 52 A C 2.082 179.506 177.584 -0.267 0.000 1.186 52 A CA 1.595 53.484 52.037 -0.246 0.000 0.620 52 A CB -0.831 17.934 19.000 -0.390 0.000 0.822 52 A HN 0.582 nan 8.150 nan 0.000 0.443 53 Y N 0.702 120.961 120.300 -0.068 0.000 2.242 53 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 53 Y C 2.962 178.836 175.900 -0.042 0.000 1.137 53 Y CA 1.464 59.534 58.100 -0.051 0.000 1.181 53 Y CB -0.430 38.010 38.460 -0.033 0.000 0.989 53 Y HN 0.257 nan 8.280 nan 0.000 0.527 54 S N -0.604 115.155 115.700 0.098 0.000 2.423 54 S HA -0.175 4.295 4.470 -0.000 0.000 0.231 54 S C 2.190 176.795 174.600 0.008 0.000 1.014 54 S CA 1.122 59.350 58.200 0.046 0.000 0.965 54 S CB -0.567 62.651 63.200 0.030 0.000 0.785 54 S HN 0.629 nan 8.310 nan 0.000 0.495 55 S N 1.078 116.764 115.700 -0.023 0.000 2.442 55 S HA 0.084 4.554 4.470 -0.000 0.000 0.236 55 S C 1.776 176.352 174.600 -0.040 0.000 1.007 55 S CA 1.186 59.359 58.200 -0.044 0.000 0.965 55 S CB -0.707 62.444 63.200 -0.082 0.000 0.773 55 S HN 0.824 nan 8.310 nan 0.000 0.504 56 G N 0.186 108.969 108.800 -0.028 0.000 2.179 56 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.260 56 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.260 56 G C 0.813 175.689 174.900 -0.042 0.000 0.977 56 G CA 0.476 45.565 45.100 -0.019 0.000 0.641 56 G HN 0.606 nan 8.290 nan 0.000 0.533 57 K N -0.580 119.768 120.400 -0.087 0.000 2.487 57 K HA 0.453 4.773 4.320 -0.000 0.000 0.192 57 K C 0.969 177.480 176.600 -0.149 0.000 1.027 57 K CA 0.716 56.934 56.287 -0.116 0.000 1.054 57 K CB 0.227 32.636 32.500 -0.151 0.000 0.824 57 K HN 0.637 nan 8.250 nan 0.000 0.510 58 I N 1.004 121.490 120.570 -0.139 0.000 2.355 58 I HA 0.464 4.634 4.170 -0.000 0.000 0.288 58 I C -0.355 175.784 176.117 0.036 0.000 0.999 58 I CA -0.863 60.377 61.300 -0.100 0.000 1.163 58 I CB 1.795 39.659 38.000 -0.226 0.000 1.316 58 I HN 0.014 nan 8.210 nan 0.000 0.454 59 A N 8.318 131.178 122.820 0.067 0.000 2.815 59 A HA 0.596 4.916 4.320 -0.000 0.000 0.318 59 A C -0.715 176.927 177.584 0.097 0.000 1.186 59 A CA -0.405 51.677 52.037 0.076 0.000 0.754 59 A CB 0.333 19.362 19.000 0.048 0.000 1.151 59 A HN 0.649 nan 8.150 nan 0.000 0.452 60 L N 2.218 123.512 121.223 0.117 0.000 2.290 60 L HA 0.402 4.742 4.340 -0.000 0.000 0.284 60 L C 1.442 178.361 176.870 0.082 0.000 1.078 60 L CA -0.503 54.406 54.840 0.115 0.000 0.815 60 L CB 1.288 43.429 42.059 0.137 0.000 1.162 60 L HN 0.770 nan 8.230 nan 0.000 0.435 61 R N 2.424 122.969 120.500 0.074 0.000 2.080 61 R HA 0.258 4.598 4.340 -0.000 0.000 0.222 61 R C 0.245 176.576 176.300 0.052 0.000 1.107 61 R CA 0.687 56.821 56.100 0.057 0.000 0.980 61 R CB 0.231 30.562 30.300 0.052 0.000 0.879 61 R HN 0.711 nan 8.270 nan 0.000 0.439 62 A N 0.563 123.419 122.820 0.060 0.000 2.455 62 A HA 0.550 4.870 4.320 -0.000 0.000 0.300 62 A C -1.168 176.453 177.584 0.061 0.000 1.040 62 A CA -0.524 51.545 52.037 0.053 0.000 0.697 62 A CB 2.171 21.200 19.000 0.048 0.000 1.265 62 A HN -0.030 nan 8.150 nan 0.000 0.407 63 V N 3.094 123.037 119.914 0.048 0.000 2.443 63 V HA 0.347 4.466 4.120 -0.000 0.000 0.272 63 V C -0.726 175.388 176.094 0.032 0.000 1.002 63 V CA -0.431 61.894 62.300 0.041 0.000 0.840 63 V CB 1.171 33.005 31.823 0.019 0.000 1.042 63 V HN 0.677 nan 8.190 nan 0.000 0.446 64 V N 7.172 127.110 119.914 0.041 0.000 2.334 64 V HA 0.490 4.610 4.120 -0.000 0.000 0.281 64 V C -2.117 173.991 176.094 0.023 0.000 1.016 64 V CA -1.652 60.669 62.300 0.035 0.000 0.832 64 V CB 2.017 33.862 31.823 0.035 0.000 0.999 64 V HN 0.610 nan 8.190 nan 0.000 0.439 65 P HA 0.586 nan 4.420 nan 0.000 0.284 65 P C -0.751 176.528 177.300 -0.037 0.000 1.258 65 P CA -0.323 62.752 63.100 -0.041 0.000 0.824 65 P CB 1.965 33.677 31.700 0.020 0.000 1.038 66 S N -0.789 114.832 115.700 -0.131 0.000 2.587 66 S HA 0.409 4.879 4.470 -0.000 0.000 0.269 66 S C -0.658 173.863 174.600 -0.131 0.000 1.154 66 S CA -0.579 57.581 58.200 -0.067 0.000 0.824 66 S CB 0.661 63.851 63.200 -0.018 0.000 1.118 66 S HN 0.499 nan 8.310 nan 0.000 0.462 67 D N -0.459 119.924 120.400 -0.027 0.000 2.723 67 D HA -0.188 4.452 4.640 -0.000 0.000 0.236 67 D C -0.962 175.325 176.300 -0.022 0.000 1.138 67 D CA 0.731 54.724 54.000 -0.010 0.000 0.676 67 D CB -1.834 38.954 40.800 -0.021 0.000 1.069 67 D HN 0.577 nan 8.370 nan 0.000 0.430 68 Y N -0.128 120.187 120.300 0.025 0.000 2.712 68 Y HA 0.240 4.790 4.550 -0.000 0.000 0.333 68 Y C 1.334 177.246 175.900 0.021 0.000 1.225 68 Y CA 0.526 58.642 58.100 0.027 0.000 1.499 68 Y CB 0.489 38.954 38.460 0.010 0.000 1.288 68 Y HN 0.098 nan 8.280 nan 0.000 0.575 69 I N 5.751 126.431 120.570 0.184 0.000 2.447 69 I HA 0.398 4.568 4.170 -0.000 0.000 0.287 69 I C -0.789 175.408 176.117 0.134 0.000 1.023 69 I CA -0.349 61.023 61.300 0.121 0.000 1.083 69 I CB 1.309 39.353 38.000 0.074 0.000 1.245 69 I HN 0.390 nan 8.210 nan 0.000 0.434 70 I N 5.889 126.517 120.570 0.096 0.000 2.608 70 I HA 0.541 4.711 4.170 -0.000 0.000 0.295 70 I C -0.596 175.549 176.117 0.046 0.000 1.049 70 I CA -0.856 60.489 61.300 0.074 0.000 1.063 70 I CB 1.991 40.006 38.000 0.025 0.000 1.248 70 I HN 0.392 nan 8.210 nan 0.000 0.424 71 R N 6.134 126.665 120.500 0.052 0.000 2.513 71 R HA 0.616 4.956 4.340 -0.000 0.000 0.301 71 R C -1.160 175.168 176.300 0.047 0.000 0.968 71 R CA -0.722 55.405 56.100 0.045 0.000 0.872 71 R CB 2.236 32.568 30.300 0.054 0.000 1.177 71 R HN 0.562 nan 8.270 nan 0.000 0.444 72 I N 4.503 125.093 120.570 0.033 0.000 2.321 72 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 72 I C 0.251 176.408 176.117 0.067 0.000 0.998 72 I CA -0.476 60.848 61.300 0.040 0.000 1.227 72 I CB 1.112 39.113 38.000 0.001 0.000 1.368 72 I HN 0.417 nan 8.210 nan 0.000 0.466 73 I N 6.490 127.131 120.570 0.120 0.000 2.698 73 I HA 0.290 4.460 4.170 -0.000 0.000 0.276 73 I C 0.125 176.400 176.117 0.265 0.000 1.166 73 I CA -0.308 61.102 61.300 0.183 0.000 1.101 73 I CB 0.136 38.227 38.000 0.152 0.000 1.305 73 I HN 0.711 nan 8.210 nan 0.000 0.526 74 H N 2.450 121.558 119.070 0.064 0.000 1.452 74 H HA -0.308 4.248 4.556 -0.000 0.000 0.090 74 H C 1.193 176.574 175.328 0.090 0.000 0.620 74 H CA 2.348 58.429 56.048 0.055 0.000 1.901 74 H CB -0.706 29.070 29.762 0.023 0.000 2.257 74 H HN 0.790 nan 8.280 nan 0.000 0.961 75 D N 1.620 122.134 120.400 0.190 0.000 2.325 75 D HA 0.128 4.768 4.640 -0.000 0.000 0.225 75 D C -0.254 176.152 176.300 0.176 0.000 1.096 75 D CA 0.770 54.813 54.000 0.071 0.000 0.844 75 D CB 0.045 40.779 40.800 -0.110 0.000 0.925 75 D HN 0.372 nan 8.370 nan 0.000 0.513 76 T N -0.384 114.342 114.554 0.287 0.000 2.893 76 T HA 0.528 4.878 4.350 -0.000 0.000 0.293 76 T C -0.785 174.097 174.700 0.303 0.000 1.027 76 T CA -0.648 61.651 62.100 0.332 0.000 0.988 76 T CB 2.536 71.517 68.868 0.188 0.000 1.043 76 T HN -0.146 nan 8.240 nan 0.000 0.461 77 V N 2.949 123.045 119.914 0.304 0.000 2.531 77 V HA 0.505 4.625 4.120 -0.000 0.000 0.301 77 V C -0.418 175.803 176.094 0.211 0.000 1.034 77 V CA -0.818 61.578 62.300 0.159 0.000 0.865 77 V CB 1.962 33.754 31.823 -0.052 0.000 0.995 77 V HN 0.735 nan 8.190 nan 0.000 0.424 78 V N 5.416 125.423 119.914 0.155 0.000 2.394 78 V HA 0.565 4.685 4.120 -0.000 0.000 0.282 78 V C -0.200 175.992 176.094 0.163 0.000 1.031 78 V CA -0.502 61.891 62.300 0.155 0.000 0.881 78 V CB 1.767 33.655 31.823 0.108 0.000 0.982 78 V HN 0.610 nan 8.190 nan 0.000 0.451 79 V N 3.640 123.679 119.914 0.209 0.000 2.540 79 V HA 0.568 4.688 4.120 -0.000 0.000 0.302 79 V C -0.076 176.138 176.094 0.201 0.000 1.035 79 V CA -0.325 62.121 62.300 0.244 0.000 0.873 79 V CB 2.068 34.114 31.823 0.372 0.000 0.992 79 V HN 0.863 nan 8.190 nan 0.000 0.428 80 S N 3.724 119.524 115.700 0.168 0.000 2.478 80 S HA 0.845 5.315 4.470 -0.000 0.000 0.312 80 S C -1.175 173.454 174.600 0.048 0.000 1.094 80 S CA -0.461 57.803 58.200 0.108 0.000 1.081 80 S CB 1.560 64.803 63.200 0.072 0.000 1.007 80 S HN 0.852 nan 8.310 nan 0.000 0.475 81 V N 4.612 124.523 119.914 -0.005 0.000 2.969 81 V HA 0.547 4.667 4.120 -0.000 0.000 0.304 81 V C -0.988 175.067 176.094 -0.065 0.000 1.192 81 V CA -0.930 61.245 62.300 -0.208 0.000 0.962 81 V CB 2.267 33.738 31.823 -0.587 0.000 1.045 81 V HN 1.004 nan 8.190 nan 0.000 0.428 82 N N 5.544 124.180 118.700 -0.107 0.000 2.444 82 N HA 0.527 5.267 4.740 -0.000 0.000 0.271 82 N C -0.990 174.525 175.510 0.009 0.000 1.069 82 N CA -0.333 52.713 53.050 -0.006 0.000 0.965 82 N CB 0.663 39.135 38.487 -0.026 0.000 1.092 82 N HN 0.589 nan 8.380 nan 0.000 0.476 83 I N 2.290 122.948 120.570 0.146 0.000 2.447 83 I HA 0.228 4.398 4.170 -0.000 0.000 0.287 83 I C -0.205 176.045 176.117 0.222 0.000 1.023 83 I CA -0.551 60.842 61.300 0.154 0.000 1.083 83 I CB 1.565 39.656 38.000 0.152 0.000 1.245 83 I HN 0.655 nan 8.210 nan 0.000 0.434 84 E N 7.095 127.375 120.200 0.132 0.000 2.156 84 E HA 0.595 4.945 4.350 -0.000 0.000 0.279 84 E C -1.272 175.419 176.600 0.151 0.000 0.965 84 E CA -0.486 55.986 56.400 0.120 0.000 0.789 84 E CB 1.429 31.162 29.700 0.054 0.000 1.098 84 E HN 0.479 nan 8.360 nan 0.000 0.397 85 I N 4.192 124.891 120.570 0.215 0.000 2.465 85 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 85 I C -0.468 175.743 176.117 0.157 0.000 1.014 85 I CA -0.846 60.573 61.300 0.198 0.000 1.093 85 I CB 1.897 40.053 38.000 0.259 0.000 1.267 85 I HN 0.297 nan 8.210 nan 0.000 0.431 86 K N 4.200 124.670 120.400 0.117 0.000 2.397 86 K HA 0.842 5.162 4.320 -0.000 0.000 0.253 86 K C -0.308 176.353 176.600 0.102 0.000 0.932 86 K CA -0.666 55.680 56.287 0.098 0.000 0.795 86 K CB 2.699 35.241 32.500 0.070 0.000 1.159 86 K HN 0.918 nan 8.250 nan 0.000 0.424 87 G N 1.419 110.284 108.800 0.109 0.000 2.352 87 G HA2 0.012 3.972 3.960 -0.000 0.000 0.283 87 G HA3 0.012 3.972 3.960 -0.000 0.000 0.283 87 G C -1.768 173.210 174.900 0.129 0.000 1.308 87 G CA -0.808 44.358 45.100 0.110 0.000 0.892 87 G HN 0.338 nan 8.290 nan 0.000 0.504 88 E N -0.236 120.039 120.200 0.125 0.000 2.175 88 E HA 0.631 4.981 4.350 -0.000 0.000 0.278 88 E C -1.302 175.402 176.600 0.174 0.000 0.969 88 E CA -0.395 56.081 56.400 0.126 0.000 0.796 88 E CB 2.338 32.079 29.700 0.068 0.000 1.104 88 E HN 0.533 nan 8.360 nan 0.000 0.395 92 H N -0.115 119.008 119.070 0.088 0.000 2.524 92 H HA 0.520 5.076 4.556 -0.000 0.000 0.353 92 H C -0.273 175.126 175.328 0.119 0.000 1.136 92 H CA -0.385 55.730 56.048 0.112 0.000 1.193 92 H CB 1.558 31.415 29.762 0.158 0.000 1.558 92 H HN -0.262 nan 8.280 nan 0.000 0.515 93 T N 4.133 118.813 114.554 0.211 0.000 2.744 93 T HA 0.298 4.648 4.350 -0.000 0.000 0.291 93 T C 0.123 174.919 174.700 0.160 0.000 0.957 93 T CA -0.654 61.537 62.100 0.153 0.000 1.002 93 T CB 0.126 69.054 68.868 0.100 0.000 0.919 93 T HN 0.229 nan 8.240 nan 0.000 0.468 94 L N 3.389 124.710 121.223 0.163 0.000 2.307 94 L HA 0.554 4.894 4.340 -0.000 0.000 0.282 94 L C 0.179 177.116 176.870 0.110 0.000 1.051 94 L CA -0.500 54.431 54.840 0.152 0.000 0.804 94 L CB 0.947 43.119 42.059 0.189 0.000 1.197 94 L HN 0.582 nan 8.230 nan 0.000 0.431 95 D N 2.232 122.679 120.400 0.078 0.000 2.752 95 D HA 0.294 4.934 4.640 -0.000 0.000 0.242 95 D C -1.237 175.059 176.300 -0.007 0.000 1.295 95 D CA -0.304 53.723 54.000 0.045 0.000 0.846 95 D CB 0.528 41.347 40.800 0.032 0.000 1.454 95 D HN 0.556 nan 8.370 nan 0.000 0.535 96 N N -0.262 118.427 118.700 -0.019 0.000 2.610 96 N HA 0.598 5.338 4.740 -0.000 0.000 0.264 96 N C -1.382 173.940 175.510 -0.314 0.000 1.348 96 N CA -0.615 52.303 53.050 -0.221 0.000 0.819 96 N CB 1.936 40.215 38.487 -0.348 0.000 1.521 96 N HN -0.108 nan 8.380 nan 0.000 0.497 97 T N 0.883 115.129 114.554 -0.513 0.000 2.855 97 T HA 0.667 5.017 4.350 -0.000 0.000 0.281 97 T C -1.221 173.068 174.700 -0.685 0.000 1.007 97 T CA -0.276 61.603 62.100 -0.367 0.000 1.009 97 T CB 0.354 69.112 68.868 -0.183 0.000 0.983 97 T HN 0.226 nan 8.240 nan 0.000 0.455 98 F N 0.726 120.699 119.950 0.039 0.000 2.599 98 F HA 0.665 5.192 4.527 -0.000 0.000 0.311 98 F C 0.065 175.891 175.800 0.043 0.000 1.076 98 F CA -1.322 56.686 58.000 0.013 0.000 0.937 98 F CB 1.936 40.955 39.000 0.033 0.000 1.282 98 F HN 0.239 nan 8.300 nan 0.000 0.460 99 R N 1.409 122.003 120.500 0.156 0.000 2.265 99 R HA 0.475 4.815 4.340 -0.000 0.000 0.328 99 R C -1.973 174.359 176.300 0.052 0.000 0.969 99 R CA -0.540 55.624 56.100 0.108 0.000 0.832 99 R CB 0.290 30.611 30.300 0.035 0.000 1.139 99 R HN 0.544 nan 8.270 nan 0.000 0.457 100 Y N 3.638 123.978 120.300 0.068 0.000 2.361 100 Y HA 0.402 4.952 4.550 -0.000 0.000 0.332 100 Y C -0.388 175.538 175.900 0.043 0.000 1.101 100 Y CA -0.780 57.363 58.100 0.072 0.000 1.137 100 Y CB 1.585 40.113 38.460 0.114 0.000 1.207 100 Y HN 0.434 nan 8.280 nan 0.000 0.463 101 L N 4.545 125.849 121.223 0.135 0.000 2.307 101 L HA 0.645 4.985 4.340 -0.000 0.000 0.284 101 L C -0.959 175.992 176.870 0.135 0.000 1.023 101 L CA -0.574 54.319 54.840 0.089 0.000 0.810 101 L CB 0.964 43.012 42.059 -0.019 0.000 1.231 101 L HN 0.634 nan 8.230 nan 0.000 0.423 102 R N 3.302 123.894 120.500 0.153 0.000 2.673 102 R HA 0.748 5.088 4.340 -0.000 0.000 0.281 102 R C -1.739 174.612 176.300 0.085 0.000 0.991 102 R CA -0.882 55.279 56.100 0.100 0.000 0.896 102 R CB 2.483 32.831 30.300 0.080 0.000 1.201 102 R HN 0.457 nan 8.270 nan 0.000 0.457 103 V N 2.669 122.586 119.914 0.006 0.000 2.407 103 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 103 V C -0.991 175.140 176.094 0.062 0.000 1.018 103 V CA -0.854 61.499 62.300 0.089 0.000 0.842 103 V CB 1.154 33.027 31.823 0.083 0.000 0.996 103 V HN 0.645 nan 8.190 nan 0.000 0.426 104 W N 3.808 125.223 121.300 0.193 0.000 2.496 104 W HA 0.722 5.382 4.660 -0.000 0.000 0.327 104 W C 0.188 176.972 176.519 0.441 0.000 1.086 104 W CA -0.419 57.109 57.345 0.306 0.000 1.222 104 W CB 1.393 30.977 29.460 0.206 0.000 1.304 104 W HN 0.387 nan 8.180 nan 0.000 0.547 105 K N 2.672 123.514 120.400 0.737 0.000 2.502 105 K HA 0.530 4.850 4.320 -0.000 0.000 0.257 105 K C -1.412 175.156 176.600 -0.053 0.000 0.938 105 K CA -0.776 55.700 56.287 0.314 0.000 0.819 105 K CB 1.560 34.091 32.500 0.051 0.000 1.333 105 K HN 0.517 nan 8.250 nan 0.000 0.434 106 L N 4.025 124.832 121.223 -0.693 0.000 2.331 106 L HA 0.363 4.702 4.340 -0.000 0.000 0.278 106 L C -0.988 175.350 176.870 -0.888 0.000 1.106 106 L CA -0.388 53.901 54.840 -0.918 0.000 0.824 106 L CB 0.329 41.743 42.059 -1.075 0.000 1.142 106 L HN 0.550 nan 8.230 nan 0.000 0.443 107 F N 2.471 122.324 119.950 -0.161 0.000 2.434 107 F HA 0.232 4.759 4.527 -0.000 0.000 0.367 107 F C 0.090 175.844 175.800 -0.077 0.000 1.093 107 F CA -1.008 56.959 58.000 -0.054 0.000 1.085 107 F CB 0.731 39.760 39.000 0.049 0.000 1.322 107 F HN 0.435 nan 8.300 nan 0.000 0.452 108 D N 2.793 123.183 120.400 -0.016 0.000 2.740 108 D HA -0.191 4.449 4.640 -0.000 0.000 0.231 108 D C 1.344 177.617 176.300 -0.045 0.000 1.194 108 D CA 1.771 55.755 54.000 -0.025 0.000 0.673 108 D CB -0.640 40.175 40.800 0.025 0.000 0.995 108 D HN 1.058 nan 8.370 nan 0.000 0.411 109 G N -0.212 108.511 108.800 -0.129 0.000 2.205 109 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 109 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 109 G C 0.149 174.971 174.900 -0.129 0.000 0.980 109 G CA 0.218 45.235 45.100 -0.138 0.000 0.632 109 G HN 0.478 nan 8.290 nan 0.000 0.533 110 N N 0.132 118.788 118.700 -0.073 0.000 2.392 110 N HA 0.482 5.222 4.740 -0.000 0.000 0.283 110 N C -0.606 174.970 175.510 0.109 0.000 1.003 110 N CA -0.450 52.632 53.050 0.053 0.000 0.892 110 N CB 0.806 39.371 38.487 0.130 0.000 1.193 110 N HN 0.315 nan 8.380 nan 0.000 0.487 111 W N 1.896 123.334 121.300 0.231 0.000 2.287 111 W HA 0.323 4.983 4.660 -0.000 0.000 0.313 111 W C 0.664 177.534 176.519 0.584 0.000 1.267 111 W CA -0.306 57.256 57.345 0.361 0.000 1.201 111 W CB 0.890 30.458 29.460 0.179 0.000 1.196 111 W HN 0.078 nan 8.180 nan 0.000 0.536 112 K N 1.902 122.858 120.400 0.926 0.000 2.469 112 K HA 0.482 4.802 4.320 -0.000 0.000 0.254 112 K C -1.247 175.564 176.600 0.352 0.000 0.939 112 K CA -1.210 55.435 56.287 0.597 0.000 0.812 112 K CB 2.448 35.176 32.500 0.380 0.000 1.301 112 K HN 0.052 nan 8.250 nan 0.000 0.433 113 V N 4.127 123.937 119.914 -0.173 0.000 2.470 113 V HA 0.075 4.195 4.120 -0.000 0.000 0.276 113 V C 1.190 177.250 176.094 -0.057 0.000 1.040 113 V CA 0.045 62.099 62.300 -0.411 0.000 1.008 113 V CB 0.173 31.624 31.823 -0.621 0.000 0.990 113 V HN 0.764 nan 8.190 nan 0.000 0.477 114 I N 2.072 122.643 120.570 0.001 0.000 4.070 114 I HA 0.751 4.921 4.170 -0.000 0.000 0.328 114 I C 0.662 176.793 176.117 0.023 0.000 1.298 114 I CA 0.242 61.557 61.300 0.025 0.000 1.173 114 I CB 0.419 38.443 38.000 0.039 0.000 1.051 114 I HN 0.551 nan 8.210 nan 0.000 0.409 115 A N 0.322 123.154 122.820 0.020 0.000 2.599 115 A HA 0.828 5.148 4.320 -0.000 0.000 0.294 115 A C -0.562 177.034 177.584 0.021 0.000 1.055 115 A CA -0.012 52.039 52.037 0.025 0.000 0.683 115 A CB 0.819 19.819 19.000 0.000 0.000 1.278 115 A HN 0.508 nan 8.150 nan 0.000 0.412 116 G N -0.619 108.141 108.800 -0.067 0.000 2.441 116 G HA2 0.865 4.825 3.960 -0.000 0.000 0.294 116 G HA3 0.865 4.825 3.960 -0.000 0.000 0.294 116 G C -0.767 173.517 174.900 -1.027 0.000 1.393 116 G CA 0.581 45.525 45.100 -0.260 0.000 0.796 116 G HN 2.353 nan 8.290 nan 0.000 0.494 117 S N -2.556 112.504 115.700 -1.066 0.000 2.565 117 S HA 0.652 5.122 4.470 -0.000 0.000 0.269 117 S C -1.335 172.862 174.600 -0.671 0.000 1.153 117 S CA -0.439 57.060 58.200 -1.169 0.000 0.835 117 S CB 1.423 64.293 63.200 -0.550 0.000 1.122 117 S HN 2.076 nan 8.310 nan 0.000 0.462 118 C N 2.335 121.319 119.300 -0.528 0.000 2.340 118 C HA 0.827 5.287 4.460 -0.000 0.000 0.323 118 C C -0.370 174.443 174.990 -0.296 0.000 1.260 118 C CA 0.195 58.840 59.018 -0.621 0.000 1.464 118 C CB -0.047 27.354 27.740 -0.564 0.000 2.156 118 C HN 0.922 nan 8.230 nan 0.000 0.476 119 T N 5.293 119.737 114.554 -0.183 0.000 2.786 119 T HA 0.627 4.977 4.350 -0.000 0.000 0.283 119 T C 0.139 174.894 174.700 0.092 0.000 0.992 119 T CA -0.100 61.976 62.100 -0.039 0.000 0.954 119 T CB 1.357 70.190 68.868 -0.057 0.000 0.934 119 T HN 1.058 nan 8.240 nan 0.000 0.440 120 A N 4.532 127.411 122.820 0.098 0.000 2.450 120 A HA 0.638 4.958 4.320 -0.000 0.000 0.255 120 A C 0.094 177.609 177.584 -0.114 0.000 1.096 120 A CA -0.283 51.745 52.037 -0.013 0.000 0.778 120 A CB -0.194 18.795 19.000 -0.018 0.000 1.031 120 A HN 0.860 nan 8.150 nan 0.000 0.494 121 I N 0.000 120.441 120.570 -0.215 0.000 2.984 121 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 121 I CA 0.000 61.210 61.300 -0.150 0.000 1.566 121 I CB 0.000 37.929 38.000 -0.119 0.000 1.214 121 I HN 0.000 nan 8.210 nan 0.000 0.494