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 2fmm_1_E DATA FIRST_RESID 7 DATA SEQUENCE GPLDLSRDEC KRILRKLELE AYAGVISALR AQGDLTKEKK DLLGELSKVL DATA SEQUENCE SISTERHRAE VRRAVNDERL TTIAHNMSGP NSSSEWSIEG RRLVPLMPRL DATA SEQUENCE VPQTAFTVTA NAVANAAI 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.901 174.900 0.001 0.000 0.946 7 G CA 0.000 45.101 45.100 0.001 0.000 0.502 8 P HA 0.011 nan 4.420 nan 0.000 0.218 8 P C 1.682 178.983 177.300 0.002 0.000 1.148 8 P CA 0.785 63.886 63.100 0.001 0.000 0.822 8 P CB 0.198 31.899 31.700 0.001 0.000 0.784 9 L N -1.184 120.040 121.223 0.002 0.000 2.591 9 L HA 0.074 4.414 4.340 0.000 0.000 0.228 9 L C 0.112 176.983 176.870 0.002 0.000 1.133 9 L CA 0.249 55.090 54.840 0.002 0.000 0.880 9 L CB -0.345 41.715 42.059 0.002 0.000 1.033 9 L HN -0.120 nan 8.230 nan 0.000 0.450 10 D N 2.110 122.511 120.400 0.002 0.000 2.517 10 D HA 0.318 4.958 4.640 0.000 0.000 0.220 10 D C -0.167 176.134 176.300 0.001 0.000 1.158 10 D CA 0.329 54.329 54.000 0.001 0.000 0.992 10 D CB 0.701 41.502 40.800 0.001 0.000 1.058 10 D HN 0.159 nan 8.370 nan 0.000 0.516 11 L N 1.255 122.479 121.223 0.002 0.000 2.322 11 L HA 0.260 4.601 4.340 0.000 0.000 0.281 11 L C 1.050 177.921 176.870 0.002 0.000 1.014 11 L CA -0.830 54.011 54.840 0.002 0.000 0.815 11 L CB 1.690 43.750 42.059 0.002 0.000 1.247 11 L HN 0.122 nan 8.230 nan 0.000 0.421 12 S N 1.808 117.508 115.700 0.001 0.000 2.600 12 S HA 0.246 4.716 4.470 0.000 0.000 0.265 12 S C 1.023 175.624 174.600 0.001 0.000 1.325 12 S CA -0.562 57.639 58.200 0.001 0.000 1.002 12 S CB 1.195 64.395 63.200 0.001 0.000 0.921 12 S HN 0.620 nan 8.310 nan 0.000 0.554 13 R N 0.875 121.376 120.500 0.001 0.000 2.091 13 R HA -0.050 4.291 4.340 0.000 0.000 0.238 13 R C 1.677 177.977 176.300 0.001 0.000 1.136 13 R CA 1.965 58.066 56.100 0.001 0.000 0.959 13 R CB -0.649 29.651 30.300 0.001 0.000 0.856 13 R HN 0.681 nan 8.270 nan 0.000 0.437 14 D N 0.267 120.667 120.400 0.001 0.000 2.117 14 D HA -0.130 4.510 4.640 0.000 0.000 0.197 14 D C 1.729 178.030 176.300 0.001 0.000 0.987 14 D CA 0.943 54.944 54.000 0.001 0.000 0.829 14 D CB -0.056 40.745 40.800 0.001 0.000 0.961 14 D HN 0.165 nan 8.370 nan 0.000 0.460 15 E N 0.220 120.421 120.200 0.002 0.000 2.110 15 E HA -0.114 4.236 4.350 0.000 0.000 0.193 15 E C 2.371 178.973 176.600 0.003 0.000 0.988 15 E CA 0.304 56.705 56.400 0.002 0.000 0.804 15 E CB -0.382 29.319 29.700 0.002 0.000 0.745 15 E HN 0.290 nan 8.360 nan 0.000 0.458 16 C N 0.870 120.172 119.300 0.003 0.000 2.429 16 C HA -0.084 4.377 4.460 0.000 0.000 0.277 16 C C 2.558 177.550 174.990 0.003 0.000 1.262 16 C CA 0.537 59.557 59.018 0.003 0.000 1.733 16 C CB -0.557 27.185 27.740 0.003 0.000 2.010 16 C HN 0.429 nan 8.230 nan 0.000 0.483 17 K N 0.415 120.816 120.400 0.003 0.000 2.057 17 K HA -0.121 4.200 4.320 0.000 0.000 0.207 17 K C 2.264 178.866 176.600 0.003 0.000 1.049 17 K CA 1.238 57.527 56.287 0.002 0.000 0.931 17 K CB -0.239 32.262 32.500 0.001 0.000 0.714 17 K HN 0.543 nan 8.250 nan 0.000 0.440 18 R N 0.520 121.022 120.500 0.003 0.000 2.081 18 R HA -0.056 4.284 4.340 0.000 0.000 0.235 18 R C 2.317 178.620 176.300 0.005 0.000 1.131 18 R CA 1.039 57.141 56.100 0.003 0.000 0.960 18 R CB -0.307 29.995 30.300 0.003 0.000 0.856 18 R HN 0.132 nan 8.270 nan 0.000 0.436 19 I N 1.053 121.626 120.570 0.005 0.000 2.179 19 I HA -0.238 3.932 4.170 0.000 0.000 0.242 19 I C 2.418 178.540 176.117 0.008 0.000 1.088 19 I CA 1.030 62.334 61.300 0.007 0.000 1.357 19 I CB -1.037 36.966 38.000 0.006 0.000 1.051 19 I HN 0.170 nan 8.210 nan 0.000 0.409 20 L N 0.986 122.213 121.223 0.008 0.000 2.012 20 L HA -0.182 4.158 4.340 0.000 0.000 0.210 20 L C 2.663 179.540 176.870 0.011 0.000 1.073 20 L CA 1.874 56.719 54.840 0.009 0.000 0.748 20 L CB -0.793 41.271 42.059 0.007 0.000 0.891 20 L HN 0.081 nan 8.230 nan 0.000 0.431 21 R N 0.325 120.830 120.500 0.008 0.000 2.105 21 R HA -0.209 4.131 4.340 0.000 0.000 0.239 21 R C 2.364 178.672 176.300 0.013 0.000 1.135 21 R CA 1.856 57.961 56.100 0.008 0.000 0.967 21 R CB -0.480 29.823 30.300 0.004 0.000 0.861 21 R HN 0.535 nan 8.270 nan 0.000 0.442 22 K N 0.194 120.602 120.400 0.013 0.000 2.097 22 K HA -0.065 4.255 4.320 0.000 0.000 0.205 22 K C 2.224 178.838 176.600 0.023 0.000 1.050 22 K CA 1.002 57.298 56.287 0.016 0.000 0.938 22 K CB -0.097 32.410 32.500 0.012 0.000 0.718 22 K HN 0.132 nan 8.250 nan 0.000 0.442 23 L N 0.830 122.066 121.223 0.021 0.000 2.083 23 L HA -0.173 4.168 4.340 0.000 0.000 0.209 23 L C 2.236 179.129 176.870 0.038 0.000 1.083 23 L CA 1.413 56.268 54.840 0.026 0.000 0.752 23 L CB -0.307 41.765 42.059 0.021 0.000 0.899 23 L HN 0.292 nan 8.230 nan 0.000 0.433 24 E N 0.053 120.275 120.200 0.037 0.000 2.072 24 E HA -0.196 4.154 4.350 0.000 0.000 0.191 24 E C 2.339 178.987 176.600 0.079 0.000 0.985 24 E CA 0.992 57.423 56.400 0.051 0.000 0.801 24 E CB -0.090 29.627 29.700 0.029 0.000 0.750 24 E HN 0.440 nan 8.360 nan 0.000 0.452 25 L N 0.973 122.233 121.223 0.061 0.000 2.027 25 L HA -0.187 4.153 4.340 0.000 0.000 0.206 25 L C 2.343 179.275 176.870 0.103 0.000 1.074 25 L CA 1.263 56.152 54.840 0.082 0.000 0.745 25 L CB -0.377 41.711 42.059 0.049 0.000 0.898 25 L HN 0.124 nan 8.230 nan 0.000 0.433 26 E N 0.167 120.407 120.200 0.066 0.000 2.110 26 E HA -0.204 4.146 4.350 0.000 0.000 0.193 26 E C 2.288 178.923 176.600 0.057 0.000 0.988 26 E CA 1.073 57.503 56.400 0.050 0.000 0.804 26 E CB -0.143 29.575 29.700 0.030 0.000 0.745 26 E HN 0.499 nan 8.360 nan 0.000 0.458 27 A N 0.805 123.669 122.820 0.073 0.000 1.877 27 A HA -0.214 4.106 4.320 0.000 0.000 0.216 27 A C 2.026 179.665 177.584 0.091 0.000 1.186 27 A CA 1.302 53.381 52.037 0.071 0.000 0.620 27 A CB -0.769 18.277 19.000 0.077 0.000 0.822 27 A HN 0.345 nan 8.150 nan 0.000 0.443 28 Y N 0.512 120.827 120.300 0.026 0.000 2.145 28 Y HA -0.082 4.468 4.550 0.000 0.000 0.286 28 Y C 2.733 178.655 175.900 0.037 0.000 1.145 28 Y CA 1.198 59.323 58.100 0.041 0.000 1.148 28 Y CB -0.519 37.972 38.460 0.052 0.000 0.981 28 Y HN 0.314 nan 8.280 nan 0.000 0.507 29 A N -0.138 122.744 122.820 0.102 0.000 1.908 29 A HA -0.150 4.171 4.320 0.000 0.000 0.218 29 A C 2.492 180.036 177.584 -0.067 0.000 1.181 29 A CA 1.814 53.858 52.037 0.012 0.000 0.627 29 A CB -1.680 17.344 19.000 0.039 0.000 0.818 29 A HN 0.575 nan 8.150 nan 0.000 0.445 30 G N -0.728 108.046 108.800 -0.044 0.000 2.418 30 G HA2 -0.093 3.867 3.960 0.000 0.000 0.217 30 G HA3 -0.093 3.867 3.960 0.000 0.000 0.217 30 G C 1.490 176.340 174.900 -0.082 0.000 1.158 30 G CA 1.235 46.303 45.100 -0.053 0.000 0.771 30 G HN 0.332 nan 8.290 nan 0.000 0.545 31 V N 1.479 121.323 119.914 -0.116 0.000 2.358 31 V HA -0.101 4.019 4.120 0.000 0.000 0.246 31 V C 2.789 178.796 176.094 -0.145 0.000 1.047 31 V CA 0.918 63.143 62.300 -0.125 0.000 1.035 31 V CB -0.304 31.425 31.823 -0.156 0.000 0.658 31 V HN 0.260 nan 8.190 nan 0.000 0.452 32 I N 0.407 120.834 120.570 -0.239 0.000 2.163 32 I HA -0.219 3.952 4.170 0.000 0.000 0.243 32 I C 2.591 178.568 176.117 -0.233 0.000 1.085 32 I CA 1.777 62.946 61.300 -0.219 0.000 1.347 32 I CB -1.304 36.550 38.000 -0.242 0.000 1.044 32 I HN 0.314 nan 8.210 nan 0.000 0.408 33 S N 1.044 116.632 115.700 -0.188 0.000 2.359 33 S HA -0.155 4.316 4.470 0.000 0.000 0.224 33 S C 2.251 176.769 174.600 -0.136 0.000 1.035 33 S CA 1.435 59.530 58.200 -0.176 0.000 1.018 33 S CB -0.394 62.733 63.200 -0.122 0.000 0.876 33 S HN 0.565 nan 8.310 nan 0.000 0.448 34 A N 1.533 124.301 122.820 -0.086 0.000 1.877 34 A HA -0.025 4.295 4.320 0.000 0.000 0.216 34 A C 2.145 179.725 177.584 -0.007 0.000 1.186 34 A CA 1.244 53.255 52.037 -0.043 0.000 0.620 34 A CB -0.786 18.198 19.000 -0.027 0.000 0.822 34 A HN 0.453 nan 8.150 nan 0.000 0.443 35 L N -1.214 120.026 121.223 0.028 0.000 2.093 35 L HA -0.144 4.196 4.340 0.000 0.000 0.208 35 L C 2.835 179.847 176.870 0.237 0.000 1.085 35 L CA 1.303 56.246 54.840 0.173 0.000 0.755 35 L CB -0.569 41.678 42.059 0.315 0.000 0.904 35 L HN 0.380 nan 8.230 nan 0.000 0.435 36 R N 0.950 121.408 120.500 -0.071 0.000 2.096 36 R HA -0.136 4.204 4.340 0.000 0.000 0.235 36 R C 2.151 178.387 176.300 -0.106 0.000 1.127 36 R CA 1.641 57.539 56.100 -0.337 0.000 0.968 36 R CB -0.315 29.516 30.300 -0.781 0.000 0.861 36 R HN 0.337 nan 8.270 nan 0.000 0.440 37 A N 0.812 123.578 122.820 -0.090 0.000 2.015 37 A HA -0.156 4.165 4.320 0.000 0.000 0.219 37 A C 2.062 179.649 177.584 0.006 0.000 1.163 37 A CA 1.105 53.109 52.037 -0.056 0.000 0.646 37 A CB -0.267 18.698 19.000 -0.057 0.000 0.806 37 A HN 0.485 nan 8.150 nan 0.000 0.448 38 Q N -1.248 118.583 119.800 0.052 0.000 2.172 38 Q HA 0.289 4.630 4.340 0.000 0.000 0.200 38 Q C 1.089 177.146 176.000 0.095 0.000 0.964 38 Q CA 0.637 56.482 55.803 0.070 0.000 0.855 38 Q CB -0.003 28.783 28.738 0.081 0.000 0.918 38 Q HN 0.725 nan 8.270 nan 0.000 0.444 39 G N 0.066 108.961 108.800 0.158 0.000 2.356 39 G HA2 -0.074 3.887 3.960 0.000 0.000 0.266 39 G HA3 -0.074 3.887 3.960 0.000 0.000 0.266 39 G C -1.819 173.285 174.900 0.340 0.000 1.312 39 G CA -0.705 44.502 45.100 0.179 0.000 0.922 39 G HN 0.036 nan 8.290 nan 0.000 0.480 40 D N -0.494 120.036 120.400 0.218 0.000 2.360 40 D HA 0.450 5.090 4.640 0.000 0.000 0.242 40 D C 0.495 176.645 176.300 -0.249 0.000 1.184 40 D CA -0.328 53.742 54.000 0.117 0.000 0.930 40 D CB 1.189 42.006 40.800 0.028 0.000 1.161 40 D HN 0.477 nan 8.370 nan 0.000 0.447 41 L N 1.667 122.301 121.223 -0.982 0.000 2.426 41 L HA 0.296 4.637 4.340 0.000 0.000 0.271 41 L C 0.296 176.881 176.870 -0.475 0.000 1.169 41 L CA 0.454 54.639 54.840 -1.091 0.000 0.836 41 L CB 0.648 41.776 42.059 -1.552 0.000 1.112 41 L HN 0.554 nan 8.230 nan 0.000 0.465 42 T N 0.653 115.010 114.554 -0.330 0.000 2.907 42 T HA 0.353 4.703 4.350 0.000 0.000 0.290 42 T C 0.731 175.340 174.700 -0.151 0.000 1.066 42 T CA -0.804 61.187 62.100 -0.182 0.000 1.012 42 T CB 1.310 70.112 68.868 -0.110 0.000 1.184 42 T HN 0.549 nan 8.240 nan 0.000 0.522 43 K N 0.492 120.832 120.400 -0.100 0.000 2.057 43 K HA -0.157 4.164 4.320 0.000 0.000 0.207 43 K C 1.921 178.484 176.600 -0.061 0.000 1.049 43 K CA 1.944 58.186 56.287 -0.074 0.000 0.931 43 K CB -0.477 31.991 32.500 -0.052 0.000 0.714 43 K HN 0.899 nan 8.250 nan 0.000 0.440 44 E N 0.789 120.958 120.200 -0.053 0.000 2.058 44 E HA -0.218 4.132 4.350 0.000 0.000 0.194 44 E C 1.760 178.338 176.600 -0.036 0.000 0.997 44 E CA 1.543 57.922 56.400 -0.036 0.000 0.801 44 E CB 0.076 29.759 29.700 -0.027 0.000 0.746 44 E HN 0.257 nan 8.360 nan 0.000 0.450 45 K N 0.390 120.757 120.400 -0.055 0.000 2.148 45 K HA -0.131 4.190 4.320 0.000 0.000 0.204 45 K C 2.304 178.877 176.600 -0.044 0.000 1.050 45 K CA 1.105 57.365 56.287 -0.044 0.000 0.942 45 K CB -0.084 32.377 32.500 -0.066 0.000 0.724 45 K HN 0.025 nan 8.250 nan 0.000 0.446 46 K N 1.212 121.564 120.400 -0.081 0.000 2.057 46 K HA -0.174 4.146 4.320 0.000 0.000 0.207 46 K C 1.319 177.904 176.600 -0.025 0.000 1.049 46 K CA 1.775 58.029 56.287 -0.055 0.000 0.931 46 K CB 0.099 32.553 32.500 -0.076 0.000 0.714 46 K HN 0.015 nan 8.250 nan 0.000 0.440 47 D N 0.923 121.307 120.400 -0.027 0.000 2.117 47 D HA -0.170 4.471 4.640 0.000 0.000 0.197 47 D C 1.855 178.155 176.300 -0.001 0.000 0.987 47 D CA 0.755 54.746 54.000 -0.016 0.000 0.829 47 D CB -0.210 40.581 40.800 -0.016 0.000 0.961 47 D HN 0.160 nan 8.370 nan 0.000 0.460 48 L N 0.674 121.900 121.223 0.005 0.000 2.017 48 L HA -0.113 4.228 4.340 0.000 0.000 0.208 48 L C 2.105 179.004 176.870 0.048 0.000 1.073 48 L CA 1.453 56.306 54.840 0.021 0.000 0.745 48 L CB -0.621 41.449 42.059 0.019 0.000 0.894 48 L HN 0.007 nan 8.230 nan 0.000 0.432 49 L N -0.652 120.607 121.223 0.059 0.000 2.131 49 L HA -0.108 4.232 4.340 0.000 0.000 0.210 49 L C 2.513 179.452 176.870 0.116 0.000 1.092 49 L CA 1.104 56.022 54.840 0.130 0.000 0.759 49 L CB -1.328 40.829 42.059 0.163 0.000 0.903 49 L HN 0.486 nan 8.230 nan 0.000 0.435 50 G N -0.766 108.045 108.800 0.018 0.000 2.418 50 G HA2 -0.223 3.738 3.960 0.000 0.000 0.217 50 G HA3 -0.223 3.738 3.960 0.000 0.000 0.217 50 G C 1.527 176.429 174.900 0.002 0.000 1.158 50 G CA 0.292 45.376 45.100 -0.027 0.000 0.771 50 G HN 0.213 nan 8.290 nan 0.000 0.545 51 E N -0.120 120.093 120.200 0.022 0.000 2.107 51 E HA -0.034 4.316 4.350 0.000 0.000 0.191 51 E C 2.508 179.137 176.600 0.050 0.000 0.982 51 E CA 0.411 56.826 56.400 0.025 0.000 0.809 51 E CB -0.263 29.450 29.700 0.022 0.000 0.756 51 E HN 0.357 nan 8.360 nan 0.000 0.459 52 L N 1.215 122.497 121.223 0.099 0.000 2.056 52 L HA -0.150 4.190 4.340 0.000 0.000 0.207 52 L C 2.361 179.327 176.870 0.159 0.000 1.078 52 L CA 2.094 57.030 54.840 0.160 0.000 0.749 52 L CB -0.728 41.471 42.059 0.234 0.000 0.901 52 L HN 0.073 nan 8.230 nan 0.000 0.433 53 S N -1.251 114.521 115.700 0.121 0.000 2.423 53 S HA -0.234 4.236 4.470 0.000 0.000 0.231 53 S C 2.067 176.609 174.600 -0.096 0.000 1.014 53 S CA 1.194 59.309 58.200 -0.140 0.000 0.965 53 S CB -0.553 62.477 63.200 -0.283 0.000 0.785 53 S HN 0.558 nan 8.310 nan 0.000 0.495 54 K N 1.177 121.554 120.400 -0.039 0.000 2.001 54 K HA -0.007 4.313 4.320 0.000 0.000 0.208 54 K C 1.929 178.518 176.600 -0.018 0.000 1.048 54 K CA 1.554 57.822 56.287 -0.032 0.000 0.932 54 K CB -0.374 32.115 32.500 -0.018 0.000 0.715 54 K HN 0.295 nan 8.250 nan 0.000 0.437 55 V N 1.711 121.627 119.914 0.003 0.000 2.515 55 V HA -0.178 3.942 4.120 0.000 0.000 0.250 55 V C 1.975 178.075 176.094 0.011 0.000 1.058 55 V CA 1.352 63.659 62.300 0.011 0.000 1.064 55 V CB -0.257 31.581 31.823 0.026 0.000 0.675 55 V HN 0.330 nan 8.190 nan 0.000 0.461 56 L N -0.421 120.809 121.223 0.012 0.000 2.628 56 L HA 0.229 4.569 4.340 0.000 0.000 0.229 56 L C 0.966 177.817 176.870 -0.033 0.000 1.137 56 L CA -0.016 54.829 54.840 0.009 0.000 0.909 56 L CB -0.050 42.041 42.059 0.054 0.000 1.137 56 L HN 0.309 nan 8.230 nan 0.000 0.470 57 S N 1.381 117.052 115.700 -0.049 0.000 3.628 57 S HA -0.125 4.345 4.470 0.000 0.000 0.373 57 S C 0.147 174.690 174.600 -0.096 0.000 0.968 57 S CA 0.309 58.473 58.200 -0.060 0.000 1.215 57 S CB -1.161 62.017 63.200 -0.035 0.000 0.912 57 S HN 0.196 nan 8.310 nan 0.000 0.495 58 I N 2.489 122.956 120.570 -0.172 0.000 2.321 58 I HA 0.294 4.465 4.170 0.000 0.000 0.291 58 I C 1.182 177.183 176.117 -0.193 0.000 0.998 58 I CA -0.493 60.656 61.300 -0.251 0.000 1.227 58 I CB 1.121 38.762 38.000 -0.599 0.000 1.368 58 I HN 0.500 nan 8.210 nan 0.000 0.466 59 S N 4.010 119.643 115.700 -0.111 0.000 2.589 59 S HA 0.134 4.604 4.470 0.000 0.000 0.265 59 S C 1.254 175.838 174.600 -0.028 0.000 1.342 59 S CA -0.244 57.920 58.200 -0.060 0.000 1.005 59 S CB 0.777 63.959 63.200 -0.030 0.000 0.909 59 S HN 0.657 nan 8.310 nan 0.000 0.555 60 T N 1.378 115.933 114.554 0.002 0.000 2.684 60 T HA -0.090 4.260 4.350 0.000 0.000 0.267 60 T C 1.598 176.368 174.700 0.117 0.000 1.036 60 T CA 1.612 63.751 62.100 0.065 0.000 1.148 60 T CB -0.422 68.474 68.868 0.047 0.000 0.863 60 T HN 0.647 nan 8.240 nan 0.000 0.436 61 E N 0.568 120.805 120.200 0.061 0.000 2.208 61 E HA -0.003 4.347 4.350 0.000 0.000 0.193 61 E C 2.313 178.940 176.600 0.044 0.000 0.988 61 E CA 0.552 56.983 56.400 0.051 0.000 0.828 61 E CB -0.171 29.546 29.700 0.029 0.000 0.763 61 E HN 0.222 nan 8.360 nan 0.000 0.478 62 R N 0.432 120.954 120.500 0.036 0.000 2.090 62 R HA -0.121 4.219 4.340 0.000 0.000 0.228 62 R C 2.209 178.550 176.300 0.068 0.000 1.110 62 R CA 1.770 57.886 56.100 0.027 0.000 0.973 62 R CB -0.698 29.597 30.300 -0.009 0.000 0.869 62 R HN 0.280 nan 8.270 nan 0.000 0.440 63 H N 0.129 119.197 119.070 -0.003 0.000 2.290 63 H HA -0.006 4.550 4.556 0.000 0.000 0.298 63 H C 1.793 177.215 175.328 0.155 0.000 1.087 63 H CA 2.335 58.447 56.048 0.107 0.000 1.291 63 H CB -0.025 29.775 29.762 0.063 0.000 1.369 63 H HN 0.149 nan 8.280 nan 0.000 0.492 64 R N -0.065 120.360 120.500 -0.124 0.000 2.096 64 R HA -0.065 4.275 4.340 0.000 0.000 0.235 64 R C 2.600 178.845 176.300 -0.092 0.000 1.127 64 R CA 1.050 57.053 56.100 -0.162 0.000 0.968 64 R CB -0.357 29.940 30.300 -0.006 0.000 0.861 64 R HN 0.466 nan 8.270 nan 0.000 0.440 65 A N 1.150 123.949 122.820 -0.035 0.000 1.933 65 A HA -0.153 4.168 4.320 0.000 0.000 0.218 65 A C 1.876 179.443 177.584 -0.029 0.000 1.175 65 A CA 1.202 53.227 52.037 -0.020 0.000 0.628 65 A CB -0.166 18.834 19.000 -0.000 0.000 0.814 65 A HN 0.135 nan 8.150 nan 0.000 0.444 66 E N -0.130 120.064 120.200 -0.011 0.000 2.106 66 E HA -0.090 4.260 4.350 0.000 0.000 0.192 66 E C 2.222 178.773 176.600 -0.082 0.000 0.984 66 E CA 1.146 57.545 56.400 -0.002 0.000 0.806 66 E CB -0.571 29.204 29.700 0.125 0.000 0.750 66 E HN 0.373 nan 8.360 nan 0.000 0.458 67 V N 1.546 121.389 119.914 -0.118 0.000 2.295 67 V HA -0.265 3.855 4.120 0.000 0.000 0.246 67 V C 2.430 178.444 176.094 -0.134 0.000 1.049 67 V CA 1.808 64.024 62.300 -0.139 0.000 1.024 67 V CB -0.419 31.370 31.823 -0.057 0.000 0.648 67 V HN 0.209 nan 8.190 nan 0.000 0.447 68 R N -0.499 119.952 120.500 -0.082 0.000 2.091 68 R HA -0.173 4.167 4.340 0.000 0.000 0.238 68 R C 2.542 178.790 176.300 -0.086 0.000 1.136 68 R CA 1.553 57.615 56.100 -0.063 0.000 0.959 68 R CB -0.442 29.836 30.300 -0.036 0.000 0.856 68 R HN 0.416 nan 8.270 nan 0.000 0.437 69 R N 0.703 121.151 120.500 -0.088 0.000 2.083 69 R HA -0.141 4.199 4.340 0.000 0.000 0.237 69 R C 2.143 178.364 176.300 -0.132 0.000 1.137 69 R CA 1.721 57.768 56.100 -0.088 0.000 0.951 69 R CB -0.235 30.023 30.300 -0.070 0.000 0.851 69 R HN 0.236 nan 8.270 nan 0.000 0.434 70 A N 0.088 122.791 122.820 -0.196 0.000 1.930 70 A HA -0.076 4.245 4.320 0.000 0.000 0.217 70 A C 2.263 179.670 177.584 -0.295 0.000 1.175 70 A CA 1.317 53.187 52.037 -0.279 0.000 0.627 70 A CB -0.409 18.334 19.000 -0.429 0.000 0.815 70 A HN 0.227 nan 8.150 nan 0.000 0.443 71 V N 0.734 120.482 119.914 -0.276 0.000 2.407 71 V HA -0.212 3.908 4.120 0.000 0.000 0.248 71 V C 2.267 178.282 176.094 -0.132 0.000 1.055 71 V CA 2.220 64.395 62.300 -0.208 0.000 1.049 71 V CB -0.946 30.811 31.823 -0.110 0.000 0.662 71 V HN 0.693 nan 8.190 nan 0.000 0.455 72 N N -0.173 118.462 118.700 -0.109 0.000 2.494 72 N HA -0.084 4.656 4.740 0.000 0.000 0.182 72 N C 0.701 176.164 175.510 -0.079 0.000 1.076 72 N CA 0.289 53.294 53.050 -0.075 0.000 0.908 72 N CB -0.098 38.355 38.487 -0.057 0.000 0.967 72 N HN 0.409 nan 8.380 nan 0.000 0.449 73 D N 0.785 121.120 120.400 -0.107 0.000 2.338 73 D HA 0.001 4.641 4.640 0.000 0.000 0.255 73 D C 0.395 176.636 176.300 -0.099 0.000 1.237 73 D CA 0.151 54.092 54.000 -0.099 0.000 0.883 73 D CB 0.645 41.374 40.800 -0.118 0.000 1.087 73 D HN 0.301 nan 8.370 nan 0.000 0.485 74 E N 3.067 123.225 120.200 -0.071 0.000 2.150 74 E HA -0.188 4.162 4.350 0.000 0.000 0.193 74 E C 1.794 178.352 176.600 -0.070 0.000 0.985 74 E CA 0.486 56.848 56.400 -0.062 0.000 0.814 74 E CB 0.354 30.034 29.700 -0.035 0.000 0.752 74 E HN 0.448 nan 8.360 nan 0.000 0.466 75 R N 1.106 121.566 120.500 -0.066 0.000 2.066 75 R HA -0.093 4.247 4.340 0.000 0.000 0.232 75 R C 2.330 178.579 176.300 -0.084 0.000 1.131 75 R CA 0.899 56.962 56.100 -0.061 0.000 0.955 75 R CB -0.128 30.141 30.300 -0.051 0.000 0.851 75 R HN 0.137 nan 8.270 nan 0.000 0.432 76 L N 0.027 121.185 121.223 -0.108 0.000 2.083 76 L HA -0.143 4.197 4.340 0.000 0.000 0.209 76 L C 2.397 179.165 176.870 -0.170 0.000 1.083 76 L CA 1.609 56.368 54.840 -0.134 0.000 0.752 76 L CB -0.616 41.341 42.059 -0.170 0.000 0.899 76 L HN 0.289 nan 8.230 nan 0.000 0.433 77 T N -1.121 113.314 114.554 -0.198 0.000 2.746 77 T HA -0.171 4.179 4.350 0.000 0.000 0.267 77 T C 1.918 176.388 174.700 -0.385 0.000 1.039 77 T CA 1.934 63.847 62.100 -0.311 0.000 1.142 77 T CB -0.269 68.441 68.868 -0.263 0.000 0.866 77 T HN 0.343 nan 8.240 nan 0.000 0.444 78 T N 2.402 116.846 114.554 -0.184 0.000 2.788 78 T HA -0.011 4.339 4.350 0.000 0.000 0.268 78 T C 1.918 176.595 174.700 -0.037 0.000 1.044 78 T CA 0.664 62.725 62.100 -0.064 0.000 1.139 78 T CB -0.239 68.623 68.868 -0.010 0.000 0.867 78 T HN 0.197 nan 8.240 nan 0.000 0.454 79 I N 1.735 122.269 120.570 -0.061 0.000 2.179 79 I HA -0.099 4.072 4.170 0.000 0.000 0.242 79 I C 2.938 179.043 176.117 -0.020 0.000 1.088 79 I CA 1.096 62.377 61.300 -0.031 0.000 1.357 79 I CB -1.640 36.335 38.000 -0.041 0.000 1.051 79 I HN 0.185 nan 8.210 nan 0.000 0.409 80 A N 0.132 122.912 122.820 -0.067 0.000 1.908 80 A HA -0.247 4.073 4.320 0.000 0.000 0.218 80 A C 2.189 179.805 177.584 0.054 0.000 1.181 80 A CA 1.706 53.726 52.037 -0.030 0.000 0.627 80 A CB -1.265 17.686 19.000 -0.081 0.000 0.818 80 A HN 0.526 nan 8.150 nan 0.000 0.445 81 H N -0.765 118.315 119.070 0.018 0.000 2.387 81 H HA -0.072 4.484 4.556 0.000 0.000 0.299 81 H C 1.930 177.266 175.328 0.014 0.000 1.090 81 H CA 0.994 57.052 56.048 0.017 0.000 1.332 81 H CB 0.081 29.850 29.762 0.011 0.000 1.386 81 H HN 0.475 nan 8.280 nan 0.000 0.516 82 N N -0.110 118.669 118.700 0.132 0.000 2.300 82 N HA -0.079 4.661 4.740 0.000 0.000 0.179 82 N C 1.588 177.131 175.510 0.054 0.000 1.016 82 N CA 0.747 53.841 53.050 0.074 0.000 0.876 82 N CB 0.234 38.750 38.487 0.049 0.000 0.979 82 N HN 0.320 nan 8.380 nan 0.000 0.432 83 M N -0.037 119.595 119.600 0.053 0.000 2.248 83 M HA 0.027 4.507 4.480 0.000 0.000 0.265 83 M C 1.421 177.749 176.300 0.048 0.000 1.079 83 M CA 1.091 56.416 55.300 0.042 0.000 1.150 83 M CB -0.609 32.012 32.600 0.035 0.000 1.366 83 M HN 0.018 nan 8.290 nan 0.000 0.433 84 S N -1.452 114.288 115.700 0.066 0.000 2.937 84 S HA 0.531 5.001 4.470 0.000 0.000 0.252 84 S C 0.805 175.452 174.600 0.077 0.000 1.022 84 S CA -0.008 58.231 58.200 0.065 0.000 1.079 84 S CB 0.109 63.349 63.200 0.066 0.000 1.035 84 S HN 0.643 nan 8.310 nan 0.000 0.594 85 G N 2.337 111.192 108.800 0.091 0.000 2.698 85 G HA2 -0.141 3.819 3.960 0.000 0.000 0.233 85 G HA3 -0.141 3.819 3.960 0.000 0.000 0.233 85 G C -2.906 172.066 174.900 0.119 0.000 1.352 85 G CA -0.495 44.652 45.100 0.077 0.000 0.879 85 G HN 0.426 nan 8.290 nan 0.000 0.567 86 P HA 0.166 nan 4.420 nan 0.000 0.291 86 P C 0.315 177.674 177.300 0.099 0.000 1.287 86 P CA 0.361 63.457 63.100 -0.007 0.000 0.767 86 P CB 0.067 31.720 31.700 -0.078 0.000 1.290 87 N N -2.238 116.518 118.700 0.094 0.000 2.714 87 N HA -0.143 4.597 4.740 0.000 0.000 0.252 87 N C -0.289 175.298 175.510 0.129 0.000 1.014 87 N CA 0.806 53.913 53.050 0.094 0.000 0.735 87 N CB -2.035 36.484 38.487 0.054 0.000 0.924 87 N HN 0.188 nan 8.380 nan 0.000 0.540 88 S N -1.243 114.573 115.700 0.192 0.000 2.578 88 S HA 0.154 4.624 4.470 0.000 0.000 0.231 88 S C 1.270 176.025 174.600 0.258 0.000 0.994 88 S CA 0.223 58.543 58.200 0.199 0.000 0.956 88 S CB 0.471 63.779 63.200 0.179 0.000 0.870 88 S HN 0.639 nan 8.310 nan 0.000 0.494 89 S N -0.975 114.861 115.700 0.227 0.000 2.820 89 S HA 0.201 4.671 4.470 0.000 0.000 0.265 89 S C 1.352 176.076 174.600 0.206 0.000 1.043 89 S CA 0.258 58.625 58.200 0.279 0.000 1.245 89 S CB -0.096 63.204 63.200 0.167 0.000 1.187 89 S HN 0.155 nan 8.310 nan 0.000 0.673 90 S N 2.166 117.942 115.700 0.127 0.000 2.353 90 S HA -0.161 4.309 4.470 0.000 0.000 0.222 90 S C 1.840 176.475 174.600 0.058 0.000 1.035 90 S CA 1.716 59.963 58.200 0.078 0.000 1.025 90 S CB -0.379 62.849 63.200 0.046 0.000 0.902 90 S HN 0.558 nan 8.310 nan 0.000 0.440 91 E N -0.186 120.016 120.200 0.004 0.000 2.106 91 E HA -0.095 4.256 4.350 0.000 0.000 0.192 91 E C 1.760 178.333 176.600 -0.044 0.000 0.984 91 E CA 0.799 57.154 56.400 -0.075 0.000 0.806 91 E CB -0.400 29.180 29.700 -0.200 0.000 0.750 91 E HN 0.742 nan 8.360 nan 0.000 0.458 92 W N 1.361 122.667 121.300 0.010 0.000 2.358 92 W HA -0.132 4.528 4.660 0.000 0.000 0.303 92 W C 2.709 179.226 176.519 -0.004 0.000 1.208 92 W CA 1.010 58.356 57.345 0.001 0.000 1.274 92 W CB -0.249 29.203 29.460 -0.012 0.000 1.138 92 W HN -0.039 nan 8.180 nan 0.000 0.515 93 S N 0.519 116.363 115.700 0.239 0.000 2.383 93 S HA -0.185 4.285 4.470 0.000 0.000 0.229 93 S C 1.623 176.281 174.600 0.096 0.000 1.030 93 S CA 1.317 59.598 58.200 0.135 0.000 1.002 93 S CB -0.403 62.856 63.200 0.099 0.000 0.829 93 S HN 0.207 nan 8.310 nan 0.000 0.467 94 I N 0.805 121.424 120.570 0.082 0.000 2.406 94 I HA -0.086 4.084 4.170 0.000 0.000 0.249 94 I C 2.580 178.738 176.117 0.068 0.000 1.122 94 I CA 0.985 62.319 61.300 0.056 0.000 1.431 94 I CB -0.243 37.775 38.000 0.031 0.000 1.087 94 I HN 0.207 nan 8.210 nan 0.000 0.424 95 E N 1.470 121.724 120.200 0.089 0.000 2.153 95 E HA -0.149 4.201 4.350 0.000 0.000 0.194 95 E C 1.831 178.498 176.600 0.112 0.000 0.988 95 E CA 1.363 57.836 56.400 0.122 0.000 0.811 95 E CB -0.268 29.526 29.700 0.157 0.000 0.746 95 E HN 0.366 nan 8.360 nan 0.000 0.466 96 G N 0.793 109.653 108.800 0.100 0.000 3.448 96 G HA2 -0.011 3.949 3.960 0.000 0.000 0.261 96 G HA3 -0.011 3.949 3.960 0.000 0.000 0.261 96 G C -0.154 174.769 174.900 0.039 0.000 1.173 96 G CA -0.260 44.867 45.100 0.045 0.000 0.835 96 G HN 0.239 nan 8.290 nan 0.000 0.534 97 R N -0.043 120.486 120.500 0.049 0.000 2.697 97 R HA 0.325 4.665 4.340 0.000 0.000 0.265 97 R C -0.167 176.151 176.300 0.031 0.000 1.009 97 R CA 0.029 56.153 56.100 0.039 0.000 1.099 97 R CB 0.139 30.463 30.300 0.040 0.000 0.965 97 R HN 0.311 nan 8.270 nan 0.000 0.428 98 R N 1.636 122.151 120.500 0.025 0.000 2.799 98 R HA 0.448 4.789 4.340 0.000 0.000 0.270 98 R C -1.042 175.269 176.300 0.019 0.000 1.010 98 R CA -1.078 55.034 56.100 0.020 0.000 0.916 98 R CB 1.008 31.317 30.300 0.015 0.000 1.228 98 R HN 0.434 nan 8.270 nan 0.000 0.469 99 L N 2.115 123.348 121.223 0.017 0.000 2.290 99 L HA 0.564 4.904 4.340 0.000 0.000 0.284 99 L C -0.311 176.567 176.870 0.013 0.000 1.078 99 L CA -0.747 54.102 54.840 0.015 0.000 0.815 99 L CB 1.388 43.456 42.059 0.014 0.000 1.162 99 L HN 0.624 nan 8.230 nan 0.000 0.435 100 V N 1.868 121.790 119.914 0.013 0.000 3.049 100 V HA 0.625 4.745 4.120 0.000 0.000 0.309 100 V C -2.605 173.497 176.094 0.012 0.000 1.148 100 V CA -2.076 60.231 62.300 0.012 0.000 0.990 100 V CB 1.479 33.309 31.823 0.012 0.000 1.039 100 V HN 0.553 nan 8.190 nan 0.000 0.430 101 P HA 0.552 nan 4.420 nan 0.000 0.276 101 P C -1.117 176.190 177.300 0.013 0.000 1.264 101 P CA 0.037 63.145 63.100 0.012 0.000 0.769 101 P CB 0.742 32.449 31.700 0.012 0.000 0.840 102 L N 5.753 126.984 121.223 0.014 0.000 2.325 102 L HA 0.717 5.058 4.340 0.000 0.000 0.281 102 L C -0.550 176.329 176.870 0.014 0.000 1.004 102 L CA -0.248 54.600 54.840 0.013 0.000 0.823 102 L CB 0.685 42.751 42.059 0.012 0.000 1.236 102 L HN 0.430 nan 8.230 nan 0.000 0.415 103 M N 4.268 123.877 119.600 0.014 0.000 2.643 103 M HA 0.661 5.141 4.480 0.000 0.000 0.276 103 M C -2.842 173.467 176.300 0.015 0.000 1.200 103 M CA -1.255 54.055 55.300 0.017 0.000 0.863 103 M CB 1.486 34.098 32.600 0.021 0.000 1.711 103 M HN 0.384 nan 8.290 nan 0.000 0.492 104 P HA 0.442 nan 4.420 nan 0.000 0.281 104 P C -1.235 176.075 177.300 0.017 0.000 1.249 104 P CA -0.409 62.699 63.100 0.014 0.000 0.810 104 P CB 0.947 32.655 31.700 0.012 0.000 1.008 105 R N 0.738 121.247 120.500 0.014 0.000 2.590 105 R HA 0.146 4.487 4.340 0.000 0.000 0.274 105 R C 0.370 176.680 176.300 0.018 0.000 1.061 105 R CA -0.700 55.409 56.100 0.015 0.000 1.081 105 R CB 0.043 30.350 30.300 0.012 0.000 0.984 105 R HN 0.434 nan 8.270 nan 0.000 0.448 106 L N 4.121 125.355 121.223 0.019 0.000 2.540 106 L HA 0.060 4.400 4.340 0.000 0.000 0.276 106 L C -0.589 176.293 176.870 0.020 0.000 1.212 106 L CA 0.461 55.314 54.840 0.023 0.000 0.893 106 L CB 0.634 42.705 42.059 0.020 0.000 1.138 106 L HN 0.421 nan 8.230 nan 0.000 0.491 107 V N 3.288 123.216 119.914 0.024 0.000 2.969 107 V HA 0.518 4.638 4.120 0.000 0.000 0.304 107 V C -2.040 174.071 176.094 0.027 0.000 1.192 107 V CA -1.090 61.222 62.300 0.021 0.000 0.962 107 V CB 1.370 33.204 31.823 0.018 0.000 1.045 107 V HN 0.608 nan 8.190 nan 0.000 0.428 108 P HA -0.257 nan 4.420 nan 0.000 0.217 108 P C 1.203 178.526 177.300 0.038 0.000 1.162 108 P CA 1.925 65.041 63.100 0.028 0.000 0.901 108 P CB 0.120 31.833 31.700 0.021 0.000 0.793 109 Q N -0.620 119.199 119.800 0.032 0.000 2.443 109 Q HA -0.086 4.254 4.340 0.000 0.000 0.213 109 Q C 1.800 177.826 176.000 0.044 0.000 0.982 109 Q CA 1.945 57.768 55.803 0.034 0.000 0.894 109 Q CB -1.228 27.522 28.738 0.020 0.000 0.947 109 Q HN 0.517 nan 8.270 nan 0.000 0.480 110 T N -4.638 109.948 114.554 0.052 0.000 3.043 110 T HA 0.459 4.810 4.350 0.000 0.000 0.272 110 T C 0.658 175.425 174.700 0.112 0.000 0.990 110 T CA 0.162 62.302 62.100 0.067 0.000 0.897 110 T CB 0.298 69.190 68.868 0.040 0.000 1.111 110 T HN 0.121 nan 8.240 nan 0.000 0.529 111 A N 1.910 124.787 122.820 0.096 0.000 2.655 111 A HA 0.543 4.864 4.320 0.000 0.000 0.297 111 A C -0.463 177.206 177.584 0.140 0.000 1.461 111 A CA -0.389 51.702 52.037 0.089 0.000 1.146 111 A CB -1.194 17.835 19.000 0.048 0.000 1.108 111 A HN 0.624 nan 8.150 nan 0.000 0.550 112 F N 2.157 122.109 119.950 0.002 0.000 2.522 112 F HA 0.768 5.295 4.527 0.000 0.000 0.324 112 F C 0.095 175.896 175.800 0.002 0.000 1.077 112 F CA -0.018 57.983 58.000 0.002 0.000 0.944 112 F CB 2.193 41.194 39.000 0.002 0.000 1.175 112 F HN 0.416 nan 8.300 nan 0.000 0.468 113 T N 3.506 117.267 114.554 -1.321 0.000 2.827 113 T HA 0.475 4.826 4.350 0.000 0.000 0.328 113 T C -2.138 171.946 174.700 -1.025 0.000 1.598 113 T CA -0.545 60.969 62.100 -0.977 0.000 1.043 113 T CB 1.096 69.729 68.868 -0.390 0.000 1.447 113 T HN 0.440 nan 8.240 nan 0.000 0.491 114 V N 3.537 123.112 119.914 -0.565 0.000 2.370 114 V HA 0.604 4.724 4.120 0.000 0.000 0.283 114 V C 0.104 176.095 176.094 -0.172 0.000 1.023 114 V CA -0.346 61.783 62.300 -0.285 0.000 0.857 114 V CB 1.577 33.336 31.823 -0.106 0.000 0.985 114 V HN 1.020 nan 8.190 nan 0.000 0.443 115 T N 4.513 118.991 114.554 -0.126 0.000 2.807 115 T HA 0.808 5.158 4.350 0.000 0.000 0.279 115 T C -0.121 174.551 174.700 -0.048 0.000 0.993 115 T CA -0.315 61.735 62.100 -0.083 0.000 0.970 115 T CB 1.758 70.579 68.868 -0.079 0.000 0.950 115 T HN 0.903 nan 8.240 nan 0.000 0.441 116 A N 3.052 125.851 122.820 -0.036 0.000 2.479 116 A HA 0.774 5.094 4.320 0.000 0.000 0.296 116 A C -0.716 176.857 177.584 -0.018 0.000 1.121 116 A CA -0.999 51.025 52.037 -0.022 0.000 0.743 116 A CB 1.138 20.128 19.000 -0.016 0.000 1.323 116 A HN 0.692 nan 8.150 nan 0.000 0.415 117 N N 1.322 120.014 118.700 -0.012 0.000 2.439 117 N HA 0.435 5.176 4.740 0.000 0.000 0.249 117 N C 0.051 175.556 175.510 -0.008 0.000 1.003 117 N CA 0.137 53.180 53.050 -0.010 0.000 0.942 117 N CB 1.623 40.105 38.487 -0.008 0.000 1.115 117 N HN 0.832 nan 8.380 nan 0.000 0.505 118 A N 2.073 124.888 122.820 -0.009 0.000 2.531 118 A HA 0.250 4.570 4.320 0.000 0.000 0.236 118 A C 0.976 178.557 177.584 -0.005 0.000 1.062 118 A CA -0.309 51.724 52.037 -0.007 0.000 0.760 118 A CB 0.163 19.158 19.000 -0.007 0.000 0.995 118 A HN 0.478 nan 8.150 nan 0.000 0.501 119 V N -0.311 119.601 119.914 -0.004 0.000 3.438 119 V HA 0.879 4.999 4.120 0.000 0.000 0.298 119 V C 1.016 177.108 176.094 -0.002 0.000 1.148 119 V CA -0.207 62.092 62.300 -0.003 0.000 0.994 119 V CB 0.473 32.296 31.823 -0.002 0.000 1.236 119 V HN 1.403 nan 8.190 nan 0.000 0.455 120 A N 0.541 123.360 122.820 -0.002 0.000 3.364 120 A HA 0.574 4.894 4.320 0.000 0.000 0.157 120 A C 0.344 177.928 177.584 -0.001 0.000 1.964 120 A CA 0.727 52.763 52.037 -0.001 0.000 1.162 120 A CB -0.511 18.489 19.000 -0.001 0.000 1.836 120 A HN 1.103 nan 8.150 nan 0.000 0.802 121 N N -4.766 113.933 118.700 -0.001 0.000 2.972 121 N HA 0.524 5.264 4.740 0.000 0.000 0.262 121 N C -0.007 175.503 175.510 -0.000 0.000 1.478 121 N CA 0.620 53.669 53.050 -0.001 0.000 0.841 121 N CB 1.279 39.766 38.487 -0.001 0.000 1.512 121 N HN 1.697 nan 8.380 nan 0.000 0.548 122 A N -0.072 122.748 122.820 0.000 0.000 5.481 122 A HA 0.036 4.356 4.320 0.000 0.000 0.318 122 A C 0.181 177.765 177.584 0.000 0.000 1.837 122 A CA 1.251 53.288 52.037 0.000 0.000 0.717 122 A CB -2.132 16.868 19.000 0.000 0.000 1.349 122 A HN 1.510 nan 8.150 nan 0.000 0.388 123 A N -0.495 122.326 122.820 0.000 0.000 2.301 123 A HA 0.727 5.047 4.320 0.000 0.000 0.312 123 A C 0.064 177.649 177.584 0.000 0.000 1.182 123 A CA 0.171 52.209 52.037 0.001 0.000 0.826 123 A CB 0.208 19.208 19.000 0.001 0.000 1.134 123 A HN 1.158 nan 8.150 nan 0.000 0.501 124 I N 0.000 120.570 120.570 0.001 0.000 2.984 124 I HA 0.000 4.170 4.170 0.000 0.000 0.288 124 I CA 0.000 61.300 61.300 0.000 0.000 1.566 124 I CB 0.000 38.000 38.000 0.000 0.000 1.214 124 I HN 0.000 nan 8.210 nan 0.000 0.494