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 2iel_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARYLVVAHRT AKSPELAAKL KELLAQDPEA RFVLLVPAVP PPGWVYXXNE DATA SEQUENCE VRRRAEEEAA AAKRALEAQG IPVEEAKAGD ISPLLAIEEE LLAHPGAYQG DATA SEQUENCE IVLSTLPPGL SRWLRLDVHT QAERFGLPVI HVIA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.444 177.584 -0.234 0.000 1.274 2 A CA 0.000 51.926 52.037 -0.185 0.000 0.836 2 A CB 0.000 18.910 19.000 -0.151 0.000 0.831 3 R N -0.039 120.282 120.500 -0.298 0.000 2.480 3 R HA 0.659 4.999 4.340 -0.001 0.000 0.306 3 R C -2.053 174.168 176.300 -0.131 0.000 0.958 3 R CA -0.329 55.682 56.100 -0.148 0.000 0.861 3 R CB 0.961 31.202 30.300 -0.098 0.000 1.171 3 R HN 0.457 nan 8.270 nan 0.000 0.445 4 Y N 3.424 123.843 120.300 0.198 0.000 2.377 4 Y HA 0.331 4.881 4.550 -0.000 0.000 0.339 4 Y C -0.369 175.657 175.900 0.210 0.000 1.011 4 Y CA -0.981 57.274 58.100 0.258 0.000 1.093 4 Y CB 1.744 40.420 38.460 0.360 0.000 1.201 4 Y HN 0.403 nan 8.280 nan 0.000 0.455 5 L N 4.644 125.934 121.223 0.113 0.000 2.268 5 L HA 0.461 4.801 4.340 -0.001 0.000 0.289 5 L C -1.002 175.866 176.870 -0.003 0.000 1.064 5 L CA -0.328 54.375 54.840 -0.228 0.000 0.824 5 L CB 0.195 41.849 42.059 -0.676 0.000 1.202 5 L HN 0.434 nan 8.230 nan 0.000 0.433 6 V N 6.451 126.398 119.914 0.055 0.000 2.348 6 V HA 0.297 4.416 4.120 -0.001 0.000 0.270 6 V C -0.053 176.071 176.094 0.050 0.000 1.037 6 V CA -0.600 61.741 62.300 0.069 0.000 0.872 6 V CB 1.357 33.216 31.823 0.060 0.000 1.002 6 V HN 0.449 nan 8.190 nan 0.000 0.464 7 V N 5.104 125.061 119.914 0.072 0.000 2.333 7 V HA 0.860 4.979 4.120 -0.001 0.000 0.274 7 V C 0.346 176.611 176.094 0.284 0.000 1.028 7 V CA 0.032 62.392 62.300 0.100 0.000 0.851 7 V CB 0.856 32.675 31.823 -0.006 0.000 1.000 7 V HN 1.034 nan 8.190 nan 0.000 0.456 8 A N 3.287 126.301 122.820 0.323 0.000 2.599 8 A HA 0.723 5.043 4.320 -0.001 0.000 0.294 8 A C -0.467 177.319 177.584 0.338 0.000 1.055 8 A CA -0.259 51.980 52.037 0.336 0.000 0.683 8 A CB 1.456 20.548 19.000 0.154 0.000 1.278 8 A HN 0.860 nan 8.150 nan 0.000 0.412 9 H N 0.219 119.357 119.070 0.113 0.000 2.984 9 H HA 0.263 4.818 4.556 -0.000 0.000 0.137 9 H C 1.383 176.694 175.328 -0.029 0.000 1.110 9 H CA 0.221 56.304 56.048 0.059 0.000 1.070 9 H CB 0.313 30.141 29.762 0.110 0.000 1.019 9 H HN 0.626 nan 8.280 nan 0.000 0.291 10 R N 0.646 120.960 120.500 -0.311 0.000 2.189 10 R HA -0.053 4.287 4.340 -0.001 0.000 0.223 10 R C 1.532 177.711 176.300 -0.202 0.000 1.092 10 R CA 1.683 57.569 56.100 -0.356 0.000 0.989 10 R CB -0.104 29.976 30.300 -0.366 0.000 0.876 10 R HN 0.423 nan 8.270 nan 0.000 0.457 11 T N -2.958 111.503 114.554 -0.154 0.000 3.188 11 T HA 0.290 4.640 4.350 -0.001 0.000 0.250 11 T C 1.618 176.282 174.700 -0.061 0.000 1.077 11 T CA 0.351 62.386 62.100 -0.108 0.000 0.967 11 T CB 0.655 69.459 68.868 -0.105 0.000 1.006 11 T HN 0.112 nan 8.240 nan 0.000 0.552 12 A N 1.659 124.455 122.820 -0.039 0.000 1.972 12 A HA 0.155 4.474 4.320 -0.001 0.000 0.219 12 A C 2.461 180.026 177.584 -0.031 0.000 1.169 12 A CA 1.623 53.652 52.037 -0.013 0.000 0.635 12 A CB -0.975 18.039 19.000 0.023 0.000 0.810 12 A HN 0.697 nan 8.150 nan 0.000 0.446 13 K N 0.436 120.810 120.400 -0.044 0.000 2.417 13 K HA 0.340 4.660 4.320 -0.001 0.000 0.196 13 K C 0.763 177.333 176.600 -0.050 0.000 1.023 13 K CA 0.657 56.918 56.287 -0.043 0.000 1.122 13 K CB -1.017 31.457 32.500 -0.043 0.000 0.850 13 K HN 0.823 nan 8.250 nan 0.000 0.521 14 S N 0.405 116.070 115.700 -0.058 0.000 2.523 14 S HA 0.330 4.800 4.470 -0.001 0.000 0.275 14 S C -1.982 172.582 174.600 -0.060 0.000 1.281 14 S CA -1.018 57.145 58.200 -0.061 0.000 1.050 14 S CB 1.686 64.845 63.200 -0.070 0.000 0.937 14 S HN 0.090 nan 8.310 nan 0.000 0.492 15 P HA -0.074 nan 4.420 nan 0.000 0.218 15 P C 0.912 178.175 177.300 -0.061 0.000 1.148 15 P CA 1.126 64.194 63.100 -0.053 0.000 0.822 15 P CB 0.064 31.737 31.700 -0.046 0.000 0.784 16 E N -0.812 119.349 120.200 -0.065 0.000 2.072 16 E HA -0.138 4.212 4.350 -0.001 0.000 0.191 16 E C 1.836 178.386 176.600 -0.084 0.000 0.985 16 E CA 0.667 57.024 56.400 -0.073 0.000 0.801 16 E CB -1.114 28.540 29.700 -0.076 0.000 0.750 16 E HN 0.114 nan 8.360 nan 0.000 0.452 17 L N 0.777 121.949 121.223 -0.086 0.000 1.994 17 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 17 L C 2.113 178.902 176.870 -0.135 0.000 1.071 17 L CA 2.166 56.944 54.840 -0.103 0.000 0.745 17 L CB -1.004 41.004 42.059 -0.086 0.000 0.892 17 L HN 0.113 nan 8.230 nan 0.000 0.431 18 A N -0.292 122.460 122.820 -0.114 0.000 1.892 18 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 18 A C 2.471 179.989 177.584 -0.110 0.000 1.188 18 A CA 2.352 54.320 52.037 -0.116 0.000 0.631 18 A CB -1.358 17.596 19.000 -0.077 0.000 0.822 18 A HN 0.635 nan 8.150 nan 0.000 0.447 19 A N -0.301 122.467 122.820 -0.087 0.000 1.883 19 A HA -0.185 4.135 4.320 -0.001 0.000 0.217 19 A C 2.086 179.621 177.584 -0.082 0.000 1.186 19 A CA 2.497 54.492 52.037 -0.070 0.000 0.624 19 A CB -0.439 18.526 19.000 -0.058 0.000 0.822 19 A HN 0.479 nan 8.150 nan 0.000 0.444 20 K N 0.212 120.550 120.400 -0.104 0.000 2.057 20 K HA -0.005 4.315 4.320 -0.001 0.000 0.207 20 K C 1.721 178.227 176.600 -0.157 0.000 1.049 20 K CA 1.508 57.726 56.287 -0.115 0.000 0.931 20 K CB -0.612 31.817 32.500 -0.119 0.000 0.714 20 K HN 0.472 nan 8.250 nan 0.000 0.440 21 L N 0.236 121.313 121.223 -0.244 0.000 2.141 21 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 21 L C 2.312 179.109 176.870 -0.121 0.000 1.094 21 L CA 1.321 55.928 54.840 -0.388 0.000 0.763 21 L CB -0.356 41.252 42.059 -0.752 0.000 0.908 21 L HN 0.177 nan 8.230 nan 0.000 0.437 22 K N 0.143 120.496 120.400 -0.080 0.000 2.148 22 K HA -0.158 4.162 4.320 -0.001 0.000 0.204 22 K C 1.974 178.580 176.600 0.009 0.000 1.050 22 K CA 1.162 57.445 56.287 -0.006 0.000 0.942 22 K CB 0.010 32.499 32.500 -0.018 0.000 0.724 22 K HN 0.358 nan 8.250 nan 0.000 0.446 23 E N 0.788 120.978 120.200 -0.017 0.000 2.051 23 E HA -0.166 4.184 4.350 -0.001 0.000 0.192 23 E C 1.973 178.582 176.600 0.015 0.000 0.991 23 E CA 0.958 57.354 56.400 -0.006 0.000 0.799 23 E CB -0.058 29.627 29.700 -0.024 0.000 0.748 23 E HN 0.217 nan 8.360 nan 0.000 0.449 24 L N 0.672 121.901 121.223 0.009 0.000 2.131 24 L HA -0.175 4.165 4.340 -0.001 0.000 0.210 24 L C 2.408 179.353 176.870 0.125 0.000 1.092 24 L CA 0.680 55.544 54.840 0.040 0.000 0.759 24 L CB -0.264 41.766 42.059 -0.048 0.000 0.903 24 L HN 0.179 nan 8.230 nan 0.000 0.435 25 L N -0.533 120.790 121.223 0.166 0.000 2.093 25 L HA -0.165 4.175 4.340 -0.001 0.000 0.208 25 L C 2.850 179.767 176.870 0.079 0.000 1.085 25 L CA 1.059 55.983 54.840 0.140 0.000 0.755 25 L CB -0.577 41.579 42.059 0.162 0.000 0.904 25 L HN 0.233 nan 8.230 nan 0.000 0.435 26 A N 0.293 123.149 122.820 0.061 0.000 1.933 26 A HA -0.252 4.068 4.320 -0.001 0.000 0.218 26 A C 2.204 179.812 177.584 0.041 0.000 1.175 26 A CA 1.787 53.849 52.037 0.041 0.000 0.628 26 A CB -0.473 18.544 19.000 0.029 0.000 0.814 26 A HN 0.649 nan 8.150 nan 0.000 0.444 27 Q N -1.782 118.047 119.800 0.049 0.000 2.354 27 Q HA 0.031 4.370 4.340 -0.001 0.000 0.203 27 Q C -0.438 175.597 176.000 0.059 0.000 0.933 27 Q CA 1.099 56.932 55.803 0.051 0.000 0.901 27 Q CB 0.160 28.931 28.738 0.055 0.000 1.007 27 Q HN 0.340 nan 8.270 nan 0.000 0.495 28 D N 0.110 120.551 120.400 0.068 0.000 2.328 28 D HA 0.241 4.881 4.640 -0.001 0.000 0.243 28 D C -2.361 173.967 176.300 0.047 0.000 1.324 28 D CA -2.171 51.867 54.000 0.063 0.000 0.966 28 D CB 1.740 42.598 40.800 0.096 0.000 1.324 28 D HN -0.184 nan 8.370 nan 0.000 0.549 29 P HA -0.068 nan 4.420 nan 0.000 0.223 29 P C 0.443 177.743 177.300 0.001 0.000 1.144 29 P CA 0.912 64.026 63.100 0.023 0.000 0.783 29 P CB 0.457 32.168 31.700 0.018 0.000 0.771 30 E N -0.814 119.381 120.200 -0.009 0.000 2.489 30 E HA 0.189 4.538 4.350 -0.001 0.000 0.193 30 E C 0.725 177.279 176.600 -0.078 0.000 1.057 30 E CA -0.178 56.202 56.400 -0.034 0.000 0.866 30 E CB -0.446 29.239 29.700 -0.026 0.000 0.916 30 E HN 0.142 nan 8.360 nan 0.000 0.500 31 A N 1.575 124.339 122.820 -0.092 0.000 2.540 31 A HA 0.181 4.501 4.320 -0.001 0.000 0.239 31 A C 0.069 177.358 177.584 -0.491 0.000 1.061 31 A CA 0.242 52.159 52.037 -0.200 0.000 0.758 31 A CB 0.239 19.160 19.000 -0.130 0.000 0.991 31 A HN 0.096 nan 8.150 nan 0.000 0.502 32 R N 0.775 120.997 120.500 -0.463 0.000 2.562 32 R HA 0.562 4.901 4.340 -0.001 0.000 0.298 32 R C -1.781 174.275 176.300 -0.405 0.000 0.961 32 R CA -0.342 55.503 56.100 -0.424 0.000 0.881 32 R CB 1.589 31.793 30.300 -0.162 0.000 1.159 32 R HN 0.607 nan 8.270 nan 0.000 0.450 33 F N 1.420 121.458 119.950 0.146 0.000 2.449 33 F HA 0.368 4.895 4.527 -0.000 0.000 0.342 33 F C -0.023 175.850 175.800 0.122 0.000 1.127 33 F CA -1.015 57.077 58.000 0.152 0.000 0.975 33 F CB 1.762 40.823 39.000 0.102 0.000 1.146 33 F HN 0.030 nan 8.300 nan 0.000 0.444 34 V N 4.962 125.068 119.914 0.320 0.000 2.384 34 V HA 0.322 4.441 4.120 -0.001 0.000 0.287 34 V C -0.520 175.655 176.094 0.134 0.000 1.020 34 V CA -0.743 61.683 62.300 0.210 0.000 0.850 34 V CB 1.631 33.614 31.823 0.267 0.000 0.987 34 V HN 0.547 nan 8.190 nan 0.000 0.436 35 L N 6.669 127.956 121.223 0.107 0.000 2.278 35 L HA 0.498 4.838 4.340 -0.001 0.000 0.287 35 L C -0.553 176.341 176.870 0.041 0.000 1.072 35 L CA 0.007 54.891 54.840 0.073 0.000 0.819 35 L CB 0.995 43.098 42.059 0.074 0.000 1.176 35 L HN 0.623 nan 8.230 nan 0.000 0.435 36 L N 6.868 128.099 121.223 0.014 0.000 2.265 36 L HA 0.501 4.841 4.340 -0.001 0.000 0.289 36 L C -0.911 175.970 176.870 0.020 0.000 1.033 36 L CA -0.075 54.758 54.840 -0.013 0.000 0.814 36 L CB 1.384 43.395 42.059 -0.080 0.000 1.203 36 L HN 0.373 nan 8.230 nan 0.000 0.423 37 V N 7.729 127.649 119.914 0.010 0.000 2.294 37 V HA 0.383 4.503 4.120 -0.001 0.000 0.272 37 V C -2.139 173.932 176.094 -0.037 0.000 1.027 37 V CA -1.487 60.819 62.300 0.010 0.000 0.823 37 V CB 1.087 32.883 31.823 -0.044 0.000 1.030 37 V HN 0.707 nan 8.190 nan 0.000 0.457 38 P HA 0.326 nan 4.420 nan 0.000 0.274 38 P C 0.263 177.557 177.300 -0.011 0.000 1.291 38 P CA 0.251 63.358 63.100 0.011 0.000 0.815 38 P CB 1.045 32.756 31.700 0.018 0.000 0.897 39 A N 2.968 125.744 122.820 -0.074 0.000 2.710 39 A HA 0.149 4.469 4.320 -0.001 0.000 0.212 39 A C 0.182 177.738 177.584 -0.046 0.000 1.358 39 A CA 0.110 52.080 52.037 -0.112 0.000 1.048 39 A CB 0.303 19.141 19.000 -0.270 0.000 1.345 39 A HN 0.289 nan 8.150 nan 0.000 0.583 40 V N 4.065 123.960 119.914 -0.032 0.000 2.372 40 V HA 0.298 4.417 4.120 -0.001 0.000 0.261 40 V C -2.249 173.842 176.094 -0.005 0.000 1.055 40 V CA -1.494 60.795 62.300 -0.019 0.000 0.930 40 V CB 0.570 32.380 31.823 -0.022 0.000 1.031 40 V HN 0.338 nan 8.190 nan 0.000 0.479 41 P HA 0.354 nan 4.420 nan 0.000 0.276 41 P C -2.515 174.785 177.300 0.001 0.000 1.244 41 P CA -1.562 61.546 63.100 0.013 0.000 0.801 41 P CB 0.200 31.915 31.700 0.025 0.000 1.006 42 P HA 0.293 nan 4.420 nan 0.000 0.273 42 P C -2.343 174.935 177.300 -0.036 0.000 1.250 42 P CA -1.301 61.784 63.100 -0.024 0.000 0.793 42 P CB -1.518 30.164 31.700 -0.030 0.000 1.011 43 P HA 0.262 nan 4.420 nan 0.000 0.266 43 P C 0.267 177.477 177.300 -0.149 0.000 1.195 43 P CA 0.341 63.387 63.100 -0.090 0.000 0.768 43 P CB 0.132 31.763 31.700 -0.115 0.000 0.838 44 G N 0.029 108.745 108.800 -0.139 0.000 3.211 44 G HA2 0.355 4.314 3.960 -0.001 0.000 0.262 44 G HA3 0.355 4.314 3.960 -0.001 0.000 0.262 44 G C -0.580 174.162 174.900 -0.263 0.000 1.352 44 G CA -0.727 44.244 45.100 -0.214 0.000 1.004 44 G HN 0.485 nan 8.290 nan 0.000 0.559 45 W N -1.371 119.927 121.300 -0.002 0.000 2.640 45 W HA 0.219 4.878 4.660 -0.001 0.000 0.268 45 W C 2.029 178.501 176.519 -0.078 0.000 1.263 45 W CA 0.258 57.585 57.345 -0.030 0.000 1.344 45 W CB 0.045 29.488 29.460 -0.029 0.000 1.093 45 W HN 0.220 nan 8.180 nan 0.000 0.603 46 V N -1.811 118.156 119.914 0.088 0.000 2.599 46 V HA 0.068 4.188 4.120 -0.001 0.000 0.237 46 V C 0.192 176.072 176.094 -0.357 0.000 1.081 46 V CA 0.725 62.904 62.300 -0.202 0.000 1.107 46 V CB -0.675 30.937 31.823 -0.353 0.000 0.808 46 V HN -0.143 nan 8.190 nan 0.000 0.486 51 E N 2.235 122.458 120.200 0.038 0.000 2.072 51 E HA 0.074 4.423 4.350 -0.001 0.000 0.191 51 E C 1.646 178.255 176.600 0.015 0.000 0.985 51 E CA 1.387 57.808 56.400 0.035 0.000 0.801 51 E CB -0.144 29.597 29.700 0.069 0.000 0.750 51 E HN 0.107 nan 8.360 nan 0.000 0.452 52 V N 1.132 121.062 119.914 0.027 0.000 2.343 52 V HA -0.233 3.887 4.120 -0.001 0.000 0.247 52 V C 2.692 178.786 176.094 -0.001 0.000 1.051 52 V CA 2.203 64.508 62.300 0.010 0.000 1.036 52 V CB -0.612 31.228 31.823 0.029 0.000 0.654 52 V HN 0.328 nan 8.190 nan 0.000 0.451 53 R N -0.087 120.414 120.500 0.003 0.000 2.081 53 R HA -0.169 4.170 4.340 -0.001 0.000 0.235 53 R C 2.538 178.836 176.300 -0.004 0.000 1.131 53 R CA 1.718 57.816 56.100 -0.002 0.000 0.960 53 R CB -0.284 30.017 30.300 0.000 0.000 0.856 53 R HN 0.370 nan 8.270 nan 0.000 0.436 54 R N 0.309 120.809 120.500 -0.000 0.000 2.091 54 R HA -0.129 4.210 4.340 -0.001 0.000 0.238 54 R C 2.351 178.648 176.300 -0.006 0.000 1.136 54 R CA 1.745 57.845 56.100 -0.000 0.000 0.959 54 R CB -0.049 30.253 30.300 0.004 0.000 0.856 54 R HN 0.240 nan 8.270 nan 0.000 0.437 55 R N -0.399 120.093 120.500 -0.013 0.000 2.081 55 R HA -0.077 4.262 4.340 -0.001 0.000 0.235 55 R C 2.312 178.602 176.300 -0.015 0.000 1.131 55 R CA 1.404 57.493 56.100 -0.018 0.000 0.960 55 R CB -0.307 29.972 30.300 -0.035 0.000 0.856 55 R HN 0.223 nan 8.270 nan 0.000 0.436 56 A N 1.421 124.229 122.820 -0.021 0.000 1.877 56 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 56 A C 1.908 179.473 177.584 -0.032 0.000 1.186 56 A CA 1.511 53.527 52.037 -0.036 0.000 0.620 56 A CB -0.407 18.571 19.000 -0.037 0.000 0.822 56 A HN 0.334 nan 8.150 nan 0.000 0.443 57 E N -0.263 119.927 120.200 -0.016 0.000 2.097 57 E HA -0.239 4.110 4.350 -0.001 0.000 0.196 57 E C 1.995 178.595 176.600 0.000 0.000 1.000 57 E CA 1.463 57.859 56.400 -0.007 0.000 0.804 57 E CB -0.222 29.478 29.700 0.000 0.000 0.740 57 E HN 0.739 nan 8.360 nan 0.000 0.454 58 E N 0.493 120.694 120.200 0.002 0.000 2.077 58 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 58 E C 2.095 178.708 176.600 0.023 0.000 0.989 58 E CA 0.749 57.156 56.400 0.011 0.000 0.800 58 E CB 0.082 29.787 29.700 0.008 0.000 0.746 58 E HN 0.198 nan 8.360 nan 0.000 0.452 59 E N 0.280 120.492 120.200 0.021 0.000 2.110 59 E HA -0.164 4.186 4.350 -0.001 0.000 0.193 59 E C 2.014 178.642 176.600 0.046 0.000 0.988 59 E CA 0.943 57.377 56.400 0.056 0.000 0.804 59 E CB -0.158 29.555 29.700 0.021 0.000 0.745 59 E HN 0.226 nan 8.360 nan 0.000 0.458 60 A N 1.413 124.232 122.820 -0.003 0.000 1.898 60 A HA -0.055 4.265 4.320 -0.001 0.000 0.216 60 A C 2.411 180.015 177.584 0.034 0.000 1.181 60 A CA 1.913 53.955 52.037 0.008 0.000 0.620 60 A CB -0.493 18.502 19.000 -0.008 0.000 0.819 60 A HN 0.263 nan 8.150 nan 0.000 0.442 61 A N -0.154 122.683 122.820 0.028 0.000 1.898 61 A HA 0.202 4.522 4.320 -0.001 0.000 0.216 61 A C 2.487 180.092 177.584 0.036 0.000 1.181 61 A CA 1.933 53.988 52.037 0.030 0.000 0.620 61 A CB -0.961 18.052 19.000 0.022 0.000 0.819 61 A HN 1.021 nan 8.150 nan 0.000 0.442 62 A N -0.062 122.783 122.820 0.043 0.000 1.902 62 A HA 0.153 4.472 4.320 -0.001 0.000 0.217 62 A C 2.491 180.107 177.584 0.053 0.000 1.181 62 A CA 2.072 54.136 52.037 0.045 0.000 0.623 62 A CB -0.971 18.060 19.000 0.052 0.000 0.818 62 A HN 1.020 nan 8.150 nan 0.000 0.443 63 A N -0.213 122.656 122.820 0.082 0.000 1.877 63 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 63 A C 2.134 179.752 177.584 0.057 0.000 1.186 63 A CA 2.022 54.113 52.037 0.090 0.000 0.620 63 A CB -0.489 18.599 19.000 0.147 0.000 0.822 63 A HN 0.553 nan 8.150 nan 0.000 0.443 64 K N -0.388 120.043 120.400 0.052 0.000 2.032 64 K HA -0.180 4.140 4.320 -0.001 0.000 0.209 64 K C 2.292 178.913 176.600 0.035 0.000 1.048 64 K CA 1.598 57.912 56.287 0.045 0.000 0.927 64 K CB -0.190 32.336 32.500 0.043 0.000 0.712 64 K HN 0.447 nan 8.250 nan 0.000 0.441 65 R N -0.198 120.320 120.500 0.030 0.000 2.096 65 R HA -0.103 4.237 4.340 -0.001 0.000 0.235 65 R C 2.378 178.687 176.300 0.015 0.000 1.127 65 R CA 1.169 57.282 56.100 0.022 0.000 0.968 65 R CB -0.321 29.990 30.300 0.019 0.000 0.861 65 R HN 0.252 nan 8.270 nan 0.000 0.440 66 A N 1.159 123.988 122.820 0.015 0.000 1.930 66 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 66 A C 2.059 179.641 177.584 -0.002 0.000 1.175 66 A CA 0.974 53.013 52.037 0.003 0.000 0.627 66 A CB -0.334 18.666 19.000 -0.000 0.000 0.815 66 A HN 0.204 nan 8.150 nan 0.000 0.443 67 L N 0.023 121.248 121.223 0.003 0.000 2.109 67 L HA -0.050 4.289 4.340 -0.001 0.000 0.207 67 L C 2.106 178.976 176.870 -0.001 0.000 1.086 67 L CA 2.093 56.929 54.840 -0.007 0.000 0.760 67 L CB -0.624 41.432 42.059 -0.005 0.000 0.910 67 L HN 0.501 nan 8.230 nan 0.000 0.437 68 E N -0.443 119.766 120.200 0.015 0.000 2.110 68 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 68 E C 2.071 178.679 176.600 0.013 0.000 0.988 68 E CA 1.029 57.443 56.400 0.022 0.000 0.804 68 E CB -0.282 29.435 29.700 0.028 0.000 0.745 68 E HN 0.599 nan 8.360 nan 0.000 0.458 69 A N 0.875 123.699 122.820 0.006 0.000 2.172 69 A HA -0.165 4.155 4.320 -0.001 0.000 0.216 69 A C 1.772 179.353 177.584 -0.004 0.000 1.154 69 A CA 0.901 52.939 52.037 0.002 0.000 0.701 69 A CB -0.131 18.869 19.000 -0.001 0.000 0.789 69 A HN 0.171 nan 8.150 nan 0.000 0.465 70 Q N -1.612 118.183 119.800 -0.008 0.000 2.360 70 Q HA 0.233 4.573 4.340 -0.001 0.000 0.202 70 Q C 0.957 176.951 176.000 -0.011 0.000 0.915 70 Q CA 0.355 56.148 55.803 -0.016 0.000 0.943 70 Q CB 0.243 28.963 28.738 -0.030 0.000 1.064 70 Q HN 0.853 nan 8.270 nan 0.000 0.511 71 G N 1.174 109.974 108.800 0.001 0.000 2.132 71 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.234 71 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.234 71 G C -0.026 174.889 174.900 0.025 0.000 0.989 71 G CA -0.353 44.754 45.100 0.012 0.000 0.676 71 G HN 0.226 nan 8.290 nan 0.000 0.522 72 I N 2.024 122.607 120.570 0.022 0.000 2.336 72 I HA 0.357 4.527 4.170 -0.001 0.000 0.292 72 I C -1.821 174.355 176.117 0.098 0.000 0.991 72 I CA -3.224 58.105 61.300 0.047 0.000 1.227 72 I CB 0.981 38.961 38.000 -0.033 0.000 1.366 72 I HN -0.077 nan 8.210 nan 0.000 0.466 73 P HA 0.203 nan 4.420 nan 0.000 0.276 73 P C -0.696 176.740 177.300 0.227 0.000 1.235 73 P CA -0.146 63.049 63.100 0.158 0.000 0.772 73 P CB 1.248 33.032 31.700 0.140 0.000 0.871 74 V N 3.899 123.905 119.914 0.154 0.000 2.376 74 V HA 0.135 4.255 4.120 -0.001 0.000 0.287 74 V C 1.695 177.857 176.094 0.114 0.000 1.015 74 V CA -0.298 62.101 62.300 0.164 0.000 0.834 74 V CB 1.178 33.070 31.823 0.116 0.000 1.001 74 V HN 0.617 nan 8.190 nan 0.000 0.428 75 E N 3.682 123.952 120.200 0.117 0.000 2.110 75 E HA -0.086 4.264 4.350 -0.001 0.000 0.193 75 E C 0.656 177.290 176.600 0.056 0.000 0.988 75 E CA 1.301 57.741 56.400 0.067 0.000 0.804 75 E CB 0.441 30.172 29.700 0.052 0.000 0.745 75 E HN 0.779 nan 8.360 nan 0.000 0.458 76 E N -1.562 118.681 120.200 0.072 0.000 2.388 76 E HA 0.466 4.815 4.350 -0.001 0.000 0.282 76 E C -2.065 174.574 176.600 0.065 0.000 1.026 76 E CA -0.365 56.068 56.400 0.054 0.000 0.820 76 E CB 1.586 31.309 29.700 0.038 0.000 1.226 76 E HN 0.123 nan 8.360 nan 0.000 0.432 77 A N 3.330 126.180 122.820 0.050 0.000 2.342 77 A HA 0.730 5.049 4.320 -0.001 0.000 0.323 77 A C -1.075 176.530 177.584 0.035 0.000 1.125 77 A CA -0.656 51.409 52.037 0.047 0.000 0.785 77 A CB 1.096 20.122 19.000 0.044 0.000 1.221 77 A HN 0.423 nan 8.150 nan 0.000 0.463 78 K N 1.191 121.609 120.400 0.030 0.000 2.378 78 K HA 0.664 4.983 4.320 -0.001 0.000 0.252 78 K C -0.617 175.985 176.600 0.002 0.000 0.931 78 K CA -0.611 55.689 56.287 0.022 0.000 0.794 78 K CB 2.545 35.066 32.500 0.036 0.000 1.181 78 K HN 0.762 nan 8.250 nan 0.000 0.425 79 A N 1.701 124.517 122.820 -0.008 0.000 2.301 79 A HA 0.695 5.014 4.320 -0.001 0.000 0.298 79 A C 0.067 177.635 177.584 -0.027 0.000 1.185 79 A CA -0.183 51.836 52.037 -0.031 0.000 0.830 79 A CB 0.769 19.745 19.000 -0.039 0.000 1.112 79 A HN 0.805 nan 8.150 nan 0.000 0.508 80 G N 0.441 109.217 108.800 -0.040 0.000 3.042 80 G HA2 0.482 4.442 3.960 -0.001 0.000 0.278 80 G HA3 0.482 4.442 3.960 -0.001 0.000 0.278 80 G C -0.740 174.132 174.900 -0.046 0.000 1.371 80 G CA -0.573 44.502 45.100 -0.042 0.000 1.009 80 G HN 0.724 nan 8.290 nan 0.000 0.523 81 D N -0.602 119.769 120.400 -0.048 0.000 2.548 81 D HA -0.092 4.547 4.640 -0.001 0.000 0.231 81 D C 1.361 177.639 176.300 -0.037 0.000 1.142 81 D CA 0.053 54.029 54.000 -0.040 0.000 0.866 81 D CB 0.897 41.670 40.800 -0.045 0.000 1.190 81 D HN 0.204 nan 8.370 nan 0.000 0.469 82 I N 2.623 123.187 120.570 -0.009 0.000 2.567 82 I HA -0.189 3.981 4.170 -0.001 0.000 0.257 82 I C 1.082 177.215 176.117 0.026 0.000 1.184 82 I CA 0.664 61.982 61.300 0.030 0.000 1.451 82 I CB 0.067 38.099 38.000 0.052 0.000 1.089 82 I HN 0.172 nan 8.210 nan 0.000 0.441 83 S N 1.530 117.214 115.700 -0.027 0.000 2.455 83 S HA 0.204 4.674 4.470 -0.001 0.000 0.278 83 S C -1.126 173.354 174.600 -0.200 0.000 1.216 83 S CA -1.483 56.667 58.200 -0.083 0.000 1.055 83 S CB 0.680 63.849 63.200 -0.052 0.000 0.939 83 S HN 0.096 nan 8.310 nan 0.000 0.494 84 P HA -0.113 nan 4.420 nan 0.000 0.218 84 P C 1.450 178.565 177.300 -0.309 0.000 1.148 84 P CA 1.007 63.758 63.100 -0.581 0.000 0.822 84 P CB 0.058 30.990 31.700 -1.281 0.000 0.784 85 L N -1.175 119.935 121.223 -0.190 0.000 2.056 85 L HA -0.119 4.221 4.340 -0.001 0.000 0.207 85 L C 2.776 179.670 176.870 0.040 0.000 1.078 85 L CA 1.221 56.071 54.840 0.016 0.000 0.749 85 L CB -0.888 41.194 42.059 0.038 0.000 0.901 85 L HN -0.119 nan 8.230 nan 0.000 0.433 86 L N -0.761 120.445 121.223 -0.027 0.000 2.093 86 L HA -0.163 4.177 4.340 -0.001 0.000 0.208 86 L C 2.858 179.676 176.870 -0.087 0.000 1.085 86 L CA 1.007 55.828 54.840 -0.031 0.000 0.755 86 L CB -0.835 41.206 42.059 -0.029 0.000 0.904 86 L HN 0.245 nan 8.230 nan 0.000 0.435 87 A N 0.632 123.380 122.820 -0.121 0.000 1.902 87 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 87 A C 2.208 179.679 177.584 -0.188 0.000 1.181 87 A CA 1.524 53.479 52.037 -0.137 0.000 0.623 87 A CB -0.581 18.332 19.000 -0.144 0.000 0.818 87 A HN 0.332 nan 8.150 nan 0.000 0.443 88 I N -0.764 119.650 120.570 -0.260 0.000 2.163 88 I HA -0.254 3.916 4.170 -0.001 0.000 0.240 88 I C 2.592 178.365 176.117 -0.573 0.000 1.081 88 I CA 1.737 62.785 61.300 -0.419 0.000 1.353 88 I CB -0.442 37.269 38.000 -0.483 0.000 1.054 88 I HN 0.521 nan 8.210 nan 0.000 0.407 89 E N 1.317 121.135 120.200 -0.637 0.000 2.086 89 E HA -0.296 4.053 4.350 -0.001 0.000 0.200 89 E C 1.987 178.448 176.600 -0.232 0.000 1.012 89 E CA 1.870 57.989 56.400 -0.468 0.000 0.812 89 E CB -0.011 29.647 29.700 -0.070 0.000 0.743 89 E HN 0.537 nan 8.360 nan 0.000 0.453 90 E N -0.242 119.861 120.200 -0.162 0.000 2.152 90 E HA -0.183 4.167 4.350 -0.001 0.000 0.192 90 E C 2.008 178.553 176.600 -0.091 0.000 0.983 90 E CA 0.954 57.292 56.400 -0.104 0.000 0.818 90 E CB 0.008 29.662 29.700 -0.076 0.000 0.758 90 E HN 0.193 nan 8.360 nan 0.000 0.467 91 E N 1.262 121.406 120.200 -0.094 0.000 2.072 91 E HA -0.117 4.233 4.350 -0.001 0.000 0.190 91 E C 1.901 178.533 176.600 0.053 0.000 0.982 91 E CA 0.835 57.239 56.400 0.006 0.000 0.803 91 E CB -0.126 29.564 29.700 -0.017 0.000 0.755 91 E HN 0.186 nan 8.360 nan 0.000 0.453 92 L N -0.003 121.189 121.223 -0.052 0.000 2.093 92 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 92 L C 2.457 179.314 176.870 -0.022 0.000 1.085 92 L CA 0.696 55.532 54.840 -0.006 0.000 0.755 92 L CB -0.450 41.536 42.059 -0.121 0.000 0.904 92 L HN 0.236 nan 8.230 nan 0.000 0.435 93 L N 0.149 121.331 121.223 -0.069 0.000 2.093 93 L HA -0.113 4.227 4.340 -0.001 0.000 0.208 93 L C 2.558 179.354 176.870 -0.122 0.000 1.085 93 L CA 1.787 56.583 54.840 -0.073 0.000 0.755 93 L CB -0.432 41.585 42.059 -0.070 0.000 0.904 93 L HN 0.139 nan 8.230 nan 0.000 0.435 94 A N -2.241 120.466 122.820 -0.189 0.000 2.016 94 A HA -0.042 4.277 4.320 -0.001 0.000 0.217 94 A C 0.550 177.672 177.584 -0.770 0.000 1.162 94 A CA 0.855 52.627 52.037 -0.442 0.000 0.662 94 A CB -0.363 18.358 19.000 -0.465 0.000 0.812 94 A HN 0.606 nan 8.150 nan 0.000 0.450 95 H N -0.545 118.529 119.070 0.006 0.000 2.514 95 H HA 0.227 4.782 4.556 -0.001 0.000 0.226 95 H C -2.982 172.318 175.328 -0.047 0.000 1.421 95 H CA -1.936 54.094 56.048 -0.030 0.000 1.394 95 H CB -0.028 29.710 29.762 -0.040 0.000 1.701 95 H HN 0.307 nan 8.280 nan 0.000 0.515 96 P HA 0.110 nan 4.420 nan 0.000 0.271 96 P C 1.185 178.475 177.300 -0.017 0.000 1.220 96 P CA 0.945 64.051 63.100 0.009 0.000 0.768 96 P CB 1.211 32.907 31.700 -0.006 0.000 0.848 97 G N 2.930 111.716 108.800 -0.023 0.000 2.199 97 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.254 97 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.254 97 G C 1.109 175.926 174.900 -0.139 0.000 0.982 97 G CA 0.481 45.547 45.100 -0.057 0.000 0.632 97 G HN 0.697 nan 8.290 nan 0.000 0.529 98 A N -0.914 121.756 122.820 -0.249 0.000 1.972 98 A HA 0.402 4.722 4.320 -0.001 0.000 0.219 98 A C 0.882 178.086 177.584 -0.633 0.000 1.169 98 A CA 1.585 53.295 52.037 -0.544 0.000 0.635 98 A CB -0.177 18.295 19.000 -0.880 0.000 0.810 98 A HN 0.857 nan 8.150 nan 0.000 0.446 99 Y N -1.454 118.815 120.300 -0.051 0.000 2.352 99 Y HA 0.514 5.064 4.550 -0.000 0.000 0.339 99 Y C 0.763 176.602 175.900 -0.102 0.000 0.992 99 Y CA -0.857 57.196 58.100 -0.079 0.000 1.100 99 Y CB 1.708 40.145 38.460 -0.038 0.000 1.192 99 Y HN 0.051 nan 8.280 nan 0.000 0.458 100 Q N 1.409 121.182 119.800 -0.045 0.000 2.384 100 Q HA 0.358 4.697 4.340 -0.001 0.000 0.207 100 Q C 0.469 176.423 176.000 -0.076 0.000 0.904 100 Q CA 0.251 55.990 55.803 -0.107 0.000 0.933 100 Q CB 1.184 29.796 28.738 -0.210 0.000 1.077 100 Q HN 0.872 nan 8.270 nan 0.000 0.522 101 G N -0.689 108.084 108.800 -0.045 0.000 2.673 101 G HA2 0.589 4.548 3.960 -0.001 0.000 0.292 101 G HA3 0.589 4.548 3.960 -0.001 0.000 0.292 101 G C -1.592 173.432 174.900 0.207 0.000 1.450 101 G CA -0.771 44.404 45.100 0.126 0.000 0.837 101 G HN 0.031 nan 8.290 nan 0.000 0.505 102 I N 0.675 121.365 120.570 0.200 0.000 2.404 102 I HA 0.410 4.579 4.170 -0.001 0.000 0.293 102 I C -0.356 175.875 176.117 0.191 0.000 0.992 102 I CA -1.085 60.305 61.300 0.149 0.000 1.149 102 I CB 2.208 40.264 38.000 0.093 0.000 1.315 102 I HN 0.103 nan 8.210 nan 0.000 0.446 103 V N 7.182 127.196 119.914 0.167 0.000 2.311 103 V HA 0.261 4.380 4.120 -0.001 0.000 0.275 103 V C -0.287 175.880 176.094 0.122 0.000 1.022 103 V CA -0.565 61.808 62.300 0.122 0.000 0.830 103 V CB 1.402 33.255 31.823 0.050 0.000 1.012 103 V HN 0.393 nan 8.190 nan 0.000 0.452 104 L N 5.104 126.427 121.223 0.167 0.000 2.257 104 L HA 0.555 4.895 4.340 -0.001 0.000 0.290 104 L C 0.325 177.376 176.870 0.302 0.000 1.044 104 L CA 0.699 55.673 54.840 0.223 0.000 0.810 104 L CB 1.512 43.695 42.059 0.206 0.000 1.193 104 L HN 0.594 nan 8.230 nan 0.000 0.425 105 S N 3.404 119.282 115.700 0.296 0.000 2.438 105 S HA 0.716 5.186 4.470 -0.001 0.000 0.316 105 S C -0.134 174.606 174.600 0.233 0.000 1.084 105 S CA -0.241 58.087 58.200 0.213 0.000 1.107 105 S CB 0.249 63.513 63.200 0.106 0.000 0.981 105 S HN 0.833 nan 8.310 nan 0.000 0.466 106 T N 3.003 117.673 114.554 0.193 0.000 2.932 106 T HA 0.633 4.983 4.350 -0.001 0.000 0.289 106 T C 0.167 174.836 174.700 -0.052 0.000 1.039 106 T CA -0.928 61.219 62.100 0.078 0.000 1.024 106 T CB 0.638 69.652 68.868 0.244 0.000 1.090 106 T HN 0.494 nan 8.240 nan 0.000 0.496 107 L N 1.553 122.680 121.223 -0.160 0.000 2.474 107 L HA 0.346 4.685 4.340 -0.001 0.000 0.259 107 L C -2.022 174.802 176.870 -0.077 0.000 1.232 107 L CA -2.074 52.683 54.840 -0.139 0.000 0.821 107 L CB 0.042 41.989 42.059 -0.187 0.000 1.108 107 L HN 0.502 nan 8.230 nan 0.000 0.495 108 P HA 0.121 nan 4.420 nan 0.000 0.271 108 P C -2.504 174.770 177.300 -0.044 0.000 1.218 108 P CA -1.092 61.977 63.100 -0.052 0.000 0.780 108 P CB -0.058 31.610 31.700 -0.053 0.000 0.901 109 P HA 0.023 nan 4.420 nan 0.000 0.264 109 P C 1.040 178.324 177.300 -0.027 0.000 1.183 109 P CA 1.409 64.491 63.100 -0.030 0.000 0.763 109 P CB 0.005 31.692 31.700 -0.022 0.000 0.807 110 G N 2.189 110.975 108.800 -0.023 0.000 2.232 110 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.226 110 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.226 110 G C 0.373 175.256 174.900 -0.028 0.000 0.996 110 G CA 0.098 45.186 45.100 -0.021 0.000 0.626 110 G HN 0.540 nan 8.290 nan 0.000 0.509 111 L N 0.557 121.755 121.223 -0.041 0.000 2.854 111 L HA 0.477 4.816 4.340 -0.001 0.000 0.249 111 L C 1.231 178.057 176.870 -0.074 0.000 1.091 111 L CA 1.282 56.088 54.840 -0.056 0.000 0.935 111 L CB 0.141 42.159 42.059 -0.068 0.000 1.367 111 L HN 0.336 nan 8.230 nan 0.000 0.524 112 S N 0.344 115.999 115.700 -0.074 0.000 2.488 112 S HA 0.157 4.627 4.470 -0.001 0.000 0.278 112 S C 1.349 175.922 174.600 -0.044 0.000 1.259 112 S CA -0.259 57.882 58.200 -0.099 0.000 1.061 112 S CB 0.795 63.950 63.200 -0.076 0.000 0.910 112 S HN 0.251 nan 8.310 nan 0.000 0.491 113 R N 3.269 123.730 120.500 -0.066 0.000 2.075 113 R HA -0.050 4.290 4.340 -0.001 0.000 0.232 113 R C 1.437 177.872 176.300 0.225 0.000 1.126 113 R CA 1.788 57.923 56.100 0.059 0.000 0.963 113 R CB -0.171 30.172 30.300 0.073 0.000 0.858 113 R HN 0.702 nan 8.270 nan 0.000 0.435 114 W N 1.053 122.363 121.300 0.017 0.000 2.363 114 W HA -0.063 4.597 4.660 0.000 0.000 0.296 114 W C 1.885 178.415 176.519 0.019 0.000 1.212 114 W CA 0.522 57.881 57.345 0.024 0.000 1.260 114 W CB -0.929 28.546 29.460 0.025 0.000 1.131 114 W HN 0.091 nan 8.180 nan 0.000 0.530 115 L N -0.165 121.165 121.223 0.179 0.000 2.093 115 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 115 L C 2.692 179.618 176.870 0.094 0.000 1.085 115 L CA 1.222 56.070 54.840 0.013 0.000 0.755 115 L CB -0.792 41.188 42.059 -0.133 0.000 0.904 115 L HN -0.098 nan 8.230 nan 0.000 0.435 116 R N 0.114 120.669 120.500 0.092 0.000 2.152 116 R HA -0.105 4.235 4.340 -0.001 0.000 0.232 116 R C 1.956 178.320 176.300 0.106 0.000 1.117 116 R CA 1.066 57.218 56.100 0.087 0.000 0.981 116 R CB -0.160 30.181 30.300 0.068 0.000 0.870 116 R HN 0.377 nan 8.270 nan 0.000 0.451 117 L N -0.079 121.225 121.223 0.135 0.000 2.592 117 L HA 0.030 4.369 4.340 -0.001 0.000 0.227 117 L C 0.085 177.017 176.870 0.103 0.000 1.127 117 L CA 0.061 54.968 54.840 0.112 0.000 0.884 117 L CB 0.050 42.181 42.059 0.120 0.000 1.065 117 L HN 0.150 nan 8.230 nan 0.000 0.457 118 D N -1.297 119.205 120.400 0.170 0.000 2.981 118 D HA -0.167 4.472 4.640 -0.001 0.000 0.223 118 D C 1.064 177.413 176.300 0.082 0.000 1.151 118 D CA 0.577 54.667 54.000 0.149 0.000 0.827 118 D CB -1.000 39.809 40.800 0.016 0.000 1.101 118 D HN 0.036 nan 8.370 nan 0.000 0.426 119 V N 0.643 120.660 119.914 0.172 0.000 2.490 119 V HA -0.303 3.816 4.120 -0.001 0.000 0.250 119 V C 2.493 178.617 176.094 0.049 0.000 1.061 119 V CA 2.196 64.536 62.300 0.066 0.000 1.064 119 V CB -0.692 31.147 31.823 0.027 0.000 0.670 119 V HN 0.637 nan 8.190 nan 0.000 0.461 120 H N 1.047 120.053 119.070 -0.107 0.000 2.421 120 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 120 H C 2.172 177.439 175.328 -0.103 0.000 1.087 120 H CA 2.054 57.985 56.048 -0.195 0.000 1.330 120 H CB -1.067 28.434 29.762 -0.434 0.000 1.388 120 H HN 0.588 nan 8.280 nan 0.000 0.526 121 T N -1.814 112.432 114.554 -0.513 0.000 3.033 121 T HA 0.009 4.358 4.350 -0.001 0.000 0.248 121 T C 1.823 176.393 174.700 -0.218 0.000 1.040 121 T CA 0.086 61.974 62.100 -0.353 0.000 1.133 121 T CB 0.056 68.668 68.868 -0.425 0.000 0.895 121 T HN 0.088 nan 8.240 nan 0.000 0.465 122 Q N 1.476 121.157 119.800 -0.200 0.000 2.224 122 Q HA 0.209 4.548 4.340 -0.001 0.000 0.203 122 Q C 2.580 178.432 176.000 -0.246 0.000 0.970 122 Q CA 1.413 57.098 55.803 -0.196 0.000 0.865 122 Q CB -0.827 27.819 28.738 -0.154 0.000 0.922 122 Q HN 0.725 nan 8.270 nan 0.000 0.445 123 A N 1.058 123.802 122.820 -0.127 0.000 2.125 123 A HA -0.190 4.130 4.320 -0.001 0.000 0.219 123 A C 1.829 179.390 177.584 -0.038 0.000 1.156 123 A CA 1.190 53.224 52.037 -0.005 0.000 0.671 123 A CB -0.324 18.734 19.000 0.097 0.000 0.794 123 A HN 0.389 nan 8.150 nan 0.000 0.459 124 E N -0.313 119.824 120.200 -0.106 0.000 2.268 124 E HA -0.183 4.167 4.350 -0.001 0.000 0.195 124 E C 2.058 178.571 176.600 -0.146 0.000 0.995 124 E CA 0.924 57.280 56.400 -0.073 0.000 0.836 124 E CB -0.159 29.502 29.700 -0.065 0.000 0.763 124 E HN 0.832 nan 8.360 nan 0.000 0.491 125 R N 0.382 120.677 120.500 -0.341 0.000 2.237 125 R HA -0.095 4.245 4.340 -0.001 0.000 0.219 125 R C 1.252 177.360 176.300 -0.320 0.000 1.080 125 R CA 0.990 56.871 56.100 -0.364 0.000 0.995 125 R CB -0.346 29.677 30.300 -0.462 0.000 0.875 125 R HN 0.082 nan 8.270 nan 0.000 0.462 126 F N 0.941 120.882 119.950 -0.015 0.000 2.325 126 F HA 0.240 4.766 4.527 -0.001 0.000 0.299 126 F C 1.941 177.742 175.800 0.002 0.000 1.090 126 F CA 1.165 59.161 58.000 -0.008 0.000 1.392 126 F CB -0.136 38.859 39.000 -0.008 0.000 1.053 126 F HN 0.380 nan 8.300 nan 0.000 0.521 127 G N 0.024 108.909 108.800 0.143 0.000 2.184 127 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.206 127 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.206 127 G C 0.067 175.025 174.900 0.097 0.000 0.995 127 G CA -0.244 44.911 45.100 0.092 0.000 0.651 127 G HN 0.222 nan 8.290 nan 0.000 0.511 128 L N 1.061 122.363 121.223 0.132 0.000 2.344 128 L HA 0.519 4.859 4.340 -0.001 0.000 0.272 128 L C -1.825 175.109 176.870 0.107 0.000 1.035 128 L CA -2.267 52.640 54.840 0.112 0.000 0.807 128 L CB 1.350 43.482 42.059 0.122 0.000 1.237 128 L HN -0.132 nan 8.230 nan 0.000 0.442 129 P HA 0.053 nan 4.420 nan 0.000 0.265 129 P C -1.067 176.314 177.300 0.135 0.000 1.193 129 P CA -0.083 63.083 63.100 0.109 0.000 0.765 129 P CB 0.607 32.376 31.700 0.116 0.000 0.823 130 V N 5.401 125.390 119.914 0.125 0.000 2.409 130 V HA 0.338 4.457 4.120 -0.001 0.000 0.291 130 V C 0.288 176.469 176.094 0.146 0.000 1.020 130 V CA -0.456 61.926 62.300 0.138 0.000 0.848 130 V CB 1.320 33.214 31.823 0.117 0.000 0.990 130 V HN 0.408 nan 8.190 nan 0.000 0.430 131 I N 4.868 125.533 120.570 0.158 0.000 2.312 131 I HA 0.346 4.515 4.170 -0.001 0.000 0.290 131 I C 0.163 176.390 176.117 0.182 0.000 1.008 131 I CA -0.264 61.119 61.300 0.140 0.000 1.226 131 I CB 0.699 38.754 38.000 0.091 0.000 1.371 131 I HN 0.665 nan 8.210 nan 0.000 0.468 132 H N 6.785 125.899 119.070 0.074 0.000 2.552 132 H HA 0.526 5.082 4.556 -0.001 0.000 0.311 132 H C -1.444 173.911 175.328 0.045 0.000 1.071 132 H CA -0.735 55.361 56.048 0.080 0.000 1.307 132 H CB 1.342 31.169 29.762 0.109 0.000 1.416 132 H HN 0.304 nan 8.280 nan 0.000 0.464 133 V N 7.732 127.589 119.914 -0.095 0.000 2.448 133 V HA 0.244 4.363 4.120 -0.001 0.000 0.295 133 V C 0.228 176.153 176.094 -0.281 0.000 1.025 133 V CA -0.711 61.461 62.300 -0.214 0.000 0.859 133 V CB 1.562 33.337 31.823 -0.081 0.000 0.988 133 V HN 0.661 nan 8.190 nan 0.000 0.431 134 I N 4.168 124.543 120.570 -0.324 0.000 2.331 134 I HA 0.736 4.905 4.170 -0.001 0.000 0.292 134 I C 0.487 176.532 176.117 -0.119 0.000 0.998 134 I CA 0.107 61.285 61.300 -0.202 0.000 1.267 134 I CB 1.512 39.391 38.000 -0.202 0.000 1.386 134 I HN 0.765 nan 8.210 nan 0.000 0.476 135 A N 0.000 122.767 122.820 -0.088 0.000 2.254 135 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 135 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 135 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 135 A HN 0.000 nan 8.150 nan 0.000 0.486