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 3d9l_1_A DATA FIRST_RESID 2 DATA SEQUENCE EAVKTFNSEL YSLNDYKPPI SKAKMTQITK AAIKAIKFYK HVVQSVEKFI DATA SEQUENCE QKCKPEYKVP GLYVIDSIVR QSRHQFGQEK DVFAPRFSNN IISTFQNLYR DATA SEQUENCE CPGDDKSKIV RVLNLWQKNN VFKSEIIQPL LDMAAALEHH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.555 176.600 -0.075 0.000 1.382 2 E CA 0.000 56.328 56.400 -0.120 0.000 0.976 2 E CB 0.000 29.651 29.700 -0.081 0.000 0.812 3 A N 0.933 123.690 122.820 -0.105 0.000 1.930 3 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 3 A C 2.137 179.734 177.584 0.022 0.000 1.175 3 A CA 1.817 53.853 52.037 -0.002 0.000 0.627 3 A CB -0.521 18.519 19.000 0.067 0.000 0.815 3 A HN 0.159 nan 8.150 nan 0.000 0.443 4 V N -0.020 119.829 119.914 -0.109 0.000 2.407 4 V HA -0.176 3.943 4.120 -0.000 0.000 0.245 4 V C 2.498 178.633 176.094 0.069 0.000 1.041 4 V CA 2.224 64.515 62.300 -0.015 0.000 1.040 4 V CB -0.544 31.159 31.823 -0.199 0.000 0.671 4 V HN 0.619 nan 8.190 nan 0.000 0.455 5 K N 0.780 121.170 120.400 -0.018 0.000 2.032 5 K HA -0.191 4.128 4.320 -0.000 0.000 0.209 5 K C 2.094 178.717 176.600 0.038 0.000 1.048 5 K CA 2.432 58.718 56.287 -0.002 0.000 0.927 5 K CB -0.869 31.609 32.500 -0.037 0.000 0.712 5 K HN 0.483 nan 8.250 nan 0.000 0.441 6 T N 0.467 115.054 114.554 0.055 0.000 2.652 6 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 6 T C 1.500 176.261 174.700 0.101 0.000 1.039 6 T CA 1.513 63.655 62.100 0.070 0.000 1.153 6 T CB -0.558 68.357 68.868 0.079 0.000 0.863 6 T HN 0.314 nan 8.240 nan 0.000 0.428 7 F N 3.073 123.049 119.950 0.043 0.000 2.095 7 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 7 F C 2.053 177.903 175.800 0.083 0.000 1.104 7 F CA 1.287 59.325 58.000 0.063 0.000 1.232 7 F CB -0.583 38.470 39.000 0.089 0.000 0.987 7 F HN 0.030 nan 8.300 nan 0.000 0.475 8 N N 0.245 118.994 118.700 0.082 0.000 2.094 8 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 8 N C 2.079 177.610 175.510 0.034 0.000 1.023 8 N CA 1.703 54.798 53.050 0.076 0.000 0.857 8 N CB -0.819 37.732 38.487 0.107 0.000 1.013 8 N HN 0.286 nan 8.380 nan 0.000 0.426 9 S N 0.675 116.369 115.700 -0.010 0.000 2.368 9 S HA -0.049 4.421 4.470 -0.000 0.000 0.224 9 S C 1.648 176.221 174.600 -0.044 0.000 1.029 9 S CA 0.784 58.979 58.200 -0.009 0.000 0.988 9 S CB -0.018 63.179 63.200 -0.005 0.000 0.838 9 S HN 0.321 nan 8.310 nan 0.000 0.462 10 E N 0.976 121.105 120.200 -0.119 0.000 2.072 10 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 10 E C 2.143 178.580 176.600 -0.272 0.000 0.985 10 E CA 0.586 56.893 56.400 -0.155 0.000 0.801 10 E CB -0.515 29.095 29.700 -0.150 0.000 0.750 10 E HN 0.344 nan 8.360 nan 0.000 0.452 11 L N 0.119 121.045 121.223 -0.495 0.000 1.994 11 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 11 L C 2.118 178.628 176.870 -0.599 0.000 1.071 11 L CA 1.766 56.198 54.840 -0.681 0.000 0.745 11 L CB -0.786 40.731 42.059 -0.903 0.000 0.892 11 L HN 0.070 nan 8.230 nan 0.000 0.431 12 Y N -0.463 119.653 120.300 -0.306 0.000 2.509 12 Y HA -0.085 4.465 4.550 -0.000 0.000 0.293 12 Y C 2.691 178.531 175.900 -0.101 0.000 1.133 12 Y CA 0.915 58.938 58.100 -0.129 0.000 1.283 12 Y CB -0.445 37.998 38.460 -0.028 0.000 1.001 12 Y HN 0.444 nan 8.280 nan 0.000 0.555 13 S N -0.364 115.340 115.700 0.006 0.000 2.547 13 S HA -0.126 4.343 4.470 -0.000 0.000 0.235 13 S C 1.731 176.374 174.600 0.072 0.000 0.980 13 S CA 0.482 58.699 58.200 0.028 0.000 0.941 13 S CB -0.775 62.469 63.200 0.074 0.000 0.763 13 S HN 0.524 nan 8.310 nan 0.000 0.532 14 L N 1.737 122.951 121.223 -0.016 0.000 2.129 14 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 14 L C 2.304 179.149 176.870 -0.042 0.000 1.087 14 L CA 1.254 56.124 54.840 0.050 0.000 0.757 14 L CB -0.834 41.135 42.059 -0.151 0.000 0.896 14 L HN 0.416 nan 8.230 nan 0.000 0.434 15 N N -0.044 118.507 118.700 -0.250 0.000 2.585 15 N HA -0.156 4.583 4.740 -0.000 0.000 0.188 15 N C 0.888 176.364 175.510 -0.057 0.000 1.102 15 N CA 0.957 53.852 53.050 -0.259 0.000 0.920 15 N CB -0.144 38.246 38.487 -0.162 0.000 0.963 15 N HN 0.430 nan 8.380 nan 0.000 0.447 16 D N -0.555 119.735 120.400 -0.183 0.000 2.347 16 D HA -0.001 4.639 4.640 -0.000 0.000 0.213 16 D C -0.148 175.841 176.300 -0.517 0.000 0.985 16 D CA 0.593 54.328 54.000 -0.442 0.000 0.879 16 D CB 0.211 40.530 40.800 -0.801 0.000 0.919 16 D HN 0.282 nan 8.370 nan 0.000 0.526 17 Y N 0.085 120.478 120.300 0.154 0.000 2.446 17 Y HA 0.337 4.886 4.550 -0.001 0.000 0.345 17 Y C 0.388 176.397 175.900 0.182 0.000 0.984 17 Y CA -1.386 56.801 58.100 0.146 0.000 1.058 17 Y CB 1.443 39.974 38.460 0.118 0.000 1.220 17 Y HN -0.462 nan 8.280 nan 0.000 0.455 18 K N 4.664 125.208 120.400 0.239 0.000 2.312 18 K HA 0.341 4.661 4.320 -0.000 0.000 0.287 18 K C -2.756 173.902 176.600 0.097 0.000 1.062 18 K CA -2.088 54.264 56.287 0.109 0.000 0.934 18 K CB 0.414 32.950 32.500 0.059 0.000 1.027 18 K HN 0.236 nan 8.250 nan 0.000 0.478 19 P HA 0.116 nan 4.420 nan 0.000 0.269 19 P C -2.399 174.908 177.300 0.011 0.000 1.215 19 P CA -0.906 62.207 63.100 0.022 0.000 0.780 19 P CB -0.126 31.542 31.700 -0.052 0.000 0.898 20 P HA 0.143 nan 4.420 nan 0.000 0.271 20 P C -0.374 176.959 177.300 0.055 0.000 1.216 20 P CA 0.085 63.218 63.100 0.055 0.000 0.776 20 P CB 0.234 31.963 31.700 0.048 0.000 0.881 21 I N 1.259 121.873 120.570 0.072 0.000 2.474 21 I HA 0.073 4.243 4.170 -0.000 0.000 0.287 21 I C 1.236 177.337 176.117 -0.028 0.000 1.048 21 I CA -0.304 61.009 61.300 0.022 0.000 1.383 21 I CB 0.556 38.588 38.000 0.054 0.000 1.412 21 I HN 0.447 nan 8.210 nan 0.000 0.531 22 S N 4.991 120.631 115.700 -0.100 0.000 2.579 22 S HA 0.047 4.517 4.470 -0.000 0.000 0.275 22 S C 1.086 175.634 174.600 -0.087 0.000 1.345 22 S CA -0.393 57.749 58.200 -0.096 0.000 1.031 22 S CB 1.276 64.395 63.200 -0.134 0.000 0.892 22 S HN 0.627 nan 8.310 nan 0.000 0.529 23 K N 2.425 122.781 120.400 -0.073 0.000 2.063 23 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 23 K C 2.216 178.776 176.600 -0.067 0.000 1.048 23 K CA 1.959 58.204 56.287 -0.070 0.000 0.928 23 K CB -1.227 31.234 32.500 -0.064 0.000 0.713 23 K HN 0.806 nan 8.250 nan 0.000 0.442 24 A N 0.836 123.613 122.820 -0.071 0.000 1.883 24 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 24 A C 2.115 179.652 177.584 -0.078 0.000 1.186 24 A CA 2.369 54.366 52.037 -0.066 0.000 0.624 24 A CB -0.728 18.233 19.000 -0.065 0.000 0.822 24 A HN 0.395 nan 8.150 nan 0.000 0.444 25 K N -0.682 119.644 120.400 -0.124 0.000 2.057 25 K HA -0.078 4.241 4.320 -0.000 0.000 0.207 25 K C 1.917 178.464 176.600 -0.090 0.000 1.049 25 K CA 1.864 58.066 56.287 -0.143 0.000 0.931 25 K CB -0.382 31.954 32.500 -0.273 0.000 0.714 25 K HN 0.341 nan 8.250 nan 0.000 0.440 26 M N 0.539 120.097 119.600 -0.071 0.000 2.117 26 M HA -0.116 4.363 4.480 -0.000 0.000 0.262 26 M C 1.981 178.270 176.300 -0.018 0.000 1.065 26 M CA 1.932 57.211 55.300 -0.036 0.000 1.114 26 M CB -1.251 31.333 32.600 -0.025 0.000 1.361 26 M HN 0.196 nan 8.290 nan 0.000 0.408 27 T N 0.408 114.947 114.554 -0.025 0.000 2.746 27 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 27 T C 1.934 176.639 174.700 0.009 0.000 1.039 27 T CA 1.041 63.135 62.100 -0.009 0.000 1.142 27 T CB -0.111 68.746 68.868 -0.019 0.000 0.866 27 T HN 0.311 nan 8.240 nan 0.000 0.444 28 Q N 0.592 120.390 119.800 -0.004 0.000 2.050 28 Q HA 0.019 4.359 4.340 -0.000 0.000 0.202 28 Q C 2.480 178.502 176.000 0.036 0.000 0.980 28 Q CA 1.228 57.037 55.803 0.011 0.000 0.840 28 Q CB -0.618 28.114 28.738 -0.010 0.000 0.898 28 Q HN 0.549 nan 8.270 nan 0.000 0.424 29 I N 0.444 121.021 120.570 0.012 0.000 2.208 29 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 29 I C 2.180 178.421 176.117 0.207 0.000 1.097 29 I CA 1.403 62.726 61.300 0.038 0.000 1.363 29 I CB -0.446 37.520 38.000 -0.056 0.000 1.051 29 I HN 0.181 nan 8.210 nan 0.000 0.413 30 T N 0.490 115.118 114.554 0.122 0.000 2.708 30 T HA -0.174 4.176 4.350 -0.000 0.000 0.266 30 T C 1.928 176.688 174.700 0.100 0.000 1.037 30 T CA 1.234 63.391 62.100 0.094 0.000 1.146 30 T CB -0.157 68.735 68.868 0.040 0.000 0.865 30 T HN 0.280 nan 8.240 nan 0.000 0.435 31 K N 1.049 121.507 120.400 0.096 0.000 2.063 31 K HA -0.023 4.297 4.320 -0.000 0.000 0.208 31 K C 2.643 179.332 176.600 0.148 0.000 1.048 31 K CA 1.239 57.588 56.287 0.104 0.000 0.928 31 K CB -0.311 32.235 32.500 0.076 0.000 0.713 31 K HN 0.286 nan 8.250 nan 0.000 0.442 32 A N 1.333 124.268 122.820 0.192 0.000 1.933 32 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 32 A C 2.317 180.075 177.584 0.290 0.000 1.175 32 A CA 1.861 54.059 52.037 0.268 0.000 0.628 32 A CB -0.570 18.622 19.000 0.320 0.000 0.814 32 A HN 0.355 nan 8.150 nan 0.000 0.444 33 A N -0.105 122.859 122.820 0.239 0.000 1.873 33 A HA 0.004 4.324 4.320 -0.000 0.000 0.215 33 A C 1.955 179.602 177.584 0.105 0.000 1.186 33 A CA 1.498 53.475 52.037 -0.100 0.000 0.616 33 A CB -0.420 18.385 19.000 -0.325 0.000 0.823 33 A HN 0.383 nan 8.150 nan 0.000 0.442 34 I N -0.108 120.546 120.570 0.140 0.000 2.493 34 I HA -0.148 4.022 4.170 -0.000 0.000 0.254 34 I C 1.973 178.265 176.117 0.291 0.000 1.160 34 I CA 1.411 62.886 61.300 0.291 0.000 1.445 34 I CB -1.010 37.153 38.000 0.272 0.000 1.086 34 I HN 0.369 nan 8.210 nan 0.000 0.433 35 K N 0.804 121.334 120.400 0.217 0.000 2.305 35 K HA 0.097 4.417 4.320 -0.000 0.000 0.199 35 K C 1.532 178.252 176.600 0.199 0.000 1.047 35 K CA 0.799 57.201 56.287 0.192 0.000 0.976 35 K CB 0.065 32.658 32.500 0.156 0.000 0.765 35 K HN 0.178 nan 8.250 nan 0.000 0.474 36 A N 1.163 124.114 122.820 0.218 0.000 2.476 36 A HA 0.119 4.438 4.320 -0.000 0.000 0.263 36 A C 1.449 179.200 177.584 0.278 0.000 1.342 36 A CA -0.130 52.064 52.037 0.261 0.000 0.926 36 A CB -0.673 18.450 19.000 0.206 0.000 1.019 36 A HN 0.281 nan 8.150 nan 0.000 0.515 37 I N -0.854 119.842 120.570 0.211 0.000 2.567 37 I HA -0.214 3.956 4.170 -0.000 0.000 0.257 37 I C 2.251 178.353 176.117 -0.025 0.000 1.184 37 I CA 1.461 62.812 61.300 0.084 0.000 1.451 37 I CB -0.015 37.943 38.000 -0.069 0.000 1.089 37 I HN 0.461 nan 8.210 nan 0.000 0.441 38 K N 0.706 121.079 120.400 -0.045 0.000 2.147 38 K HA -0.172 4.148 4.320 -0.000 0.000 0.205 38 K C 0.633 177.020 176.600 -0.355 0.000 1.049 38 K CA 1.477 57.608 56.287 -0.259 0.000 0.936 38 K CB -0.077 32.165 32.500 -0.430 0.000 0.722 38 K HN 0.320 nan 8.250 nan 0.000 0.446 39 F N 0.868 120.858 119.950 0.067 0.000 2.923 39 F HA 0.146 4.673 4.527 -0.001 0.000 0.314 39 F C 0.772 176.584 175.800 0.020 0.000 1.196 39 F CA -1.066 56.966 58.000 0.053 0.000 1.320 39 F CB -0.105 38.913 39.000 0.030 0.000 0.953 39 F HN 0.053 nan 8.300 nan 0.000 0.505 40 Y N -0.231 120.040 120.300 -0.049 0.000 2.241 40 Y HA -0.205 4.344 4.550 -0.000 0.000 0.286 40 Y C 1.759 177.573 175.900 -0.143 0.000 1.166 40 Y CA 1.047 59.020 58.100 -0.211 0.000 1.203 40 Y CB -0.823 37.189 38.460 -0.746 0.000 0.977 40 Y HN 0.033 nan 8.280 nan 0.000 0.529 41 K N -0.388 119.569 120.400 -0.737 0.000 2.097 41 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 41 K C 1.714 178.126 176.600 -0.313 0.000 1.050 41 K CA 1.745 57.673 56.287 -0.598 0.000 0.938 41 K CB -0.332 31.765 32.500 -0.673 0.000 0.718 41 K HN 0.514 nan 8.250 nan 0.000 0.442 42 H N -0.208 118.799 119.070 -0.106 0.000 2.395 42 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 42 H C 2.039 177.385 175.328 0.031 0.000 1.070 42 H CA 1.073 57.120 56.048 -0.002 0.000 1.356 42 H CB -0.002 29.785 29.762 0.042 0.000 1.401 42 H HN -0.117 nan 8.280 nan 0.000 0.524 43 V N 0.060 120.039 119.914 0.108 0.000 2.255 43 V HA -0.261 3.858 4.120 -0.000 0.000 0.247 43 V C 2.336 178.452 176.094 0.037 0.000 1.051 43 V CA 1.700 63.962 62.300 -0.063 0.000 1.018 43 V CB -0.594 31.120 31.823 -0.181 0.000 0.641 43 V HN 0.266 nan 8.190 nan 0.000 0.445 44 V N -0.397 119.475 119.914 -0.069 0.000 2.287 44 V HA -0.364 3.756 4.120 -0.000 0.000 0.248 44 V C 2.437 178.548 176.094 0.027 0.000 1.053 44 V CA 2.473 64.615 62.300 -0.263 0.000 1.027 44 V CB -0.713 30.776 31.823 -0.557 0.000 0.646 44 V HN 0.630 nan 8.190 nan 0.000 0.447 45 Q N -0.113 119.699 119.800 0.021 0.000 2.061 45 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 45 Q C 2.392 178.514 176.000 0.204 0.000 0.984 45 Q CA 2.320 58.173 55.803 0.083 0.000 0.846 45 Q CB -0.134 28.612 28.738 0.012 0.000 0.902 45 Q HN 0.660 nan 8.270 nan 0.000 0.421 46 S N -0.283 115.585 115.700 0.281 0.000 2.368 46 S HA -0.130 4.339 4.470 -0.000 0.000 0.225 46 S C 1.980 176.842 174.600 0.436 0.000 1.030 46 S CA 1.289 59.735 58.200 0.410 0.000 0.999 46 S CB -0.271 63.252 63.200 0.540 0.000 0.844 46 S HN 0.256 nan 8.310 nan 0.000 0.459 47 V N 2.009 122.199 119.914 0.461 0.000 2.295 47 V HA -0.211 3.908 4.120 -0.000 0.000 0.246 47 V C 2.348 178.677 176.094 0.392 0.000 1.049 47 V CA 1.786 64.352 62.300 0.442 0.000 1.024 47 V CB -0.710 31.471 31.823 0.596 0.000 0.648 47 V HN 0.498 nan 8.190 nan 0.000 0.447 48 E N -0.088 120.333 120.200 0.368 0.000 2.077 48 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 48 E C 2.289 179.020 176.600 0.217 0.000 0.989 48 E CA 1.388 57.954 56.400 0.277 0.000 0.800 48 E CB -0.183 29.663 29.700 0.243 0.000 0.746 48 E HN 0.544 nan 8.360 nan 0.000 0.452 49 K N 0.656 121.200 120.400 0.240 0.000 2.009 49 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 49 K C 2.064 178.801 176.600 0.227 0.000 1.049 49 K CA 1.353 57.775 56.287 0.225 0.000 0.929 49 K CB -0.273 32.385 32.500 0.262 0.000 0.714 49 K HN 0.060 nan 8.250 nan 0.000 0.440 50 F N 1.802 121.818 119.950 0.110 0.000 2.091 50 F HA -0.220 4.307 4.527 -0.001 0.000 0.299 50 F C 1.863 177.633 175.800 -0.050 0.000 1.103 50 F CA 1.727 59.676 58.000 -0.086 0.000 1.228 50 F CB -0.192 38.584 39.000 -0.375 0.000 0.984 50 F HN 0.011 nan 8.300 nan 0.000 0.477 51 I N 0.071 120.694 120.570 0.089 0.000 2.361 51 I HA -0.319 3.851 4.170 -0.000 0.000 0.251 51 I C 2.561 178.628 176.117 -0.083 0.000 1.133 51 I CA 1.594 62.879 61.300 -0.025 0.000 1.413 51 I CB -0.627 37.408 38.000 0.059 0.000 1.073 51 I HN 0.368 nan 8.210 nan 0.000 0.424 52 Q N 0.935 120.723 119.800 -0.019 0.000 2.079 52 Q HA -0.192 4.148 4.340 -0.000 0.000 0.200 52 Q C 1.879 177.846 176.000 -0.055 0.000 0.974 52 Q CA 1.254 57.049 55.803 -0.013 0.000 0.840 52 Q CB 0.257 29.017 28.738 0.037 0.000 0.898 52 Q HN 0.368 nan 8.270 nan 0.000 0.430 53 K N 0.056 120.400 120.400 -0.092 0.000 2.308 53 K HA 0.072 4.392 4.320 -0.000 0.000 0.197 53 K C 1.403 177.896 176.600 -0.178 0.000 1.049 53 K CA 0.516 56.748 56.287 -0.091 0.000 0.991 53 K CB -0.218 32.273 32.500 -0.015 0.000 0.836 53 K HN 0.373 nan 8.250 nan 0.000 0.500 54 C N 2.494 121.563 119.300 -0.385 0.000 2.727 54 C HA 0.246 4.706 4.460 -0.000 0.000 0.401 54 C C 0.673 175.567 174.990 -0.159 0.000 1.294 54 C CA -1.339 57.416 59.018 -0.440 0.000 2.134 54 C CB -0.176 26.983 27.740 -0.968 0.000 2.724 54 C HN 0.229 nan 8.230 nan 0.000 0.677 55 K N 2.658 123.051 120.400 -0.012 0.000 2.380 55 K HA 0.119 4.439 4.320 -0.000 0.000 0.267 55 K C -1.467 175.133 176.600 -0.001 0.000 0.990 55 K CA -0.566 55.743 56.287 0.038 0.000 0.946 55 K CB 0.113 32.687 32.500 0.124 0.000 0.937 55 K HN 0.478 nan 8.250 nan 0.000 0.491 56 P HA -0.274 nan 4.420 nan 0.000 0.217 56 P C 0.920 178.157 177.300 -0.105 0.000 1.151 56 P CA 1.427 64.489 63.100 -0.064 0.000 0.849 56 P CB 0.069 31.737 31.700 -0.053 0.000 0.787 57 E N -1.271 118.825 120.200 -0.172 0.000 2.333 57 E HA -0.196 4.153 4.350 -0.000 0.000 0.198 57 E C 0.848 177.231 176.600 -0.363 0.000 1.007 57 E CA 1.295 57.516 56.400 -0.298 0.000 0.845 57 E CB -0.949 28.503 29.700 -0.414 0.000 0.766 57 E HN 0.371 nan 8.360 nan 0.000 0.507 58 Y N 0.869 121.139 120.300 -0.051 0.000 2.457 58 Y HA 0.193 4.743 4.550 -0.000 0.000 0.263 58 Y C 1.941 177.821 175.900 -0.033 0.000 1.164 58 Y CA -0.197 57.902 58.100 -0.001 0.000 1.274 58 Y CB 0.441 38.927 38.460 0.043 0.000 1.097 58 Y HN -0.129 nan 8.280 nan 0.000 0.523 59 K N 0.052 120.441 120.400 -0.018 0.000 2.026 59 K HA -0.101 4.218 4.320 -0.000 0.000 0.208 59 K C 2.053 178.545 176.600 -0.180 0.000 1.048 59 K CA 1.184 57.408 56.287 -0.105 0.000 0.929 59 K CB -0.885 31.523 32.500 -0.153 0.000 0.713 59 K HN 0.194 nan 8.250 nan 0.000 0.439 60 V N 1.789 121.557 119.914 -0.243 0.000 2.261 60 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 60 V C -0.899 174.884 176.094 -0.519 0.000 1.047 60 V CA 1.760 63.783 62.300 -0.462 0.000 1.015 60 V CB -1.288 30.250 31.823 -0.475 0.000 0.642 60 V HN 0.155 nan 8.190 nan 0.000 0.446 61 P HA -0.197 nan 4.420 nan 0.000 0.216 61 P C 1.704 179.034 177.300 0.050 0.000 1.157 61 P CA 2.158 65.268 63.100 0.017 0.000 0.880 61 P CB -0.360 31.470 31.700 0.217 0.000 0.791 62 G N -0.417 108.455 108.800 0.121 0.000 2.418 62 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 62 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 62 G C 1.457 176.365 174.900 0.013 0.000 1.158 62 G CA 0.575 45.766 45.100 0.152 0.000 0.771 62 G HN 0.234 nan 8.290 nan 0.000 0.545 63 L N -0.370 120.778 121.223 -0.125 0.000 2.042 63 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 63 L C 2.499 179.398 176.870 0.048 0.000 1.076 63 L CA 1.435 56.179 54.840 -0.161 0.000 0.749 63 L CB -0.729 41.102 42.059 -0.379 0.000 0.893 63 L HN 0.258 nan 8.230 nan 0.000 0.432 64 Y N -0.949 119.333 120.300 -0.030 0.000 2.333 64 Y HA -0.124 4.425 4.550 -0.000 0.000 0.290 64 Y C 2.630 178.539 175.900 0.017 0.000 1.144 64 Y CA 0.883 58.983 58.100 -0.001 0.000 1.228 64 Y CB -1.204 37.248 38.460 -0.013 0.000 0.985 64 Y HN 0.035 nan 8.280 nan 0.000 0.542 65 V N 0.097 120.104 119.914 0.154 0.000 2.295 65 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 65 V C 2.342 178.481 176.094 0.075 0.000 1.049 65 V CA 1.776 64.131 62.300 0.091 0.000 1.024 65 V CB -0.703 31.144 31.823 0.039 0.000 0.648 65 V HN 0.288 nan 8.190 nan 0.000 0.447 66 I N 0.394 120.970 120.570 0.010 0.000 2.127 66 I HA -0.286 3.884 4.170 -0.000 0.000 0.241 66 I C 2.399 178.548 176.117 0.053 0.000 1.075 66 I CA 2.294 63.467 61.300 -0.212 0.000 1.334 66 I CB -0.554 37.259 38.000 -0.312 0.000 1.040 66 I HN 0.405 nan 8.210 nan 0.000 0.405 67 D N 0.394 120.989 120.400 0.325 0.000 2.106 67 D HA -0.250 4.389 4.640 -0.000 0.000 0.191 67 D C 2.291 178.720 176.300 0.214 0.000 0.997 67 D CA 1.983 56.256 54.000 0.455 0.000 0.834 67 D CB -0.017 41.055 40.800 0.452 0.000 0.956 67 D HN 0.146 nan 8.370 nan 0.000 0.448 68 S N -1.223 114.556 115.700 0.132 0.000 2.356 68 S HA -0.117 4.352 4.470 -0.000 0.000 0.223 68 S C 2.126 176.745 174.600 0.030 0.000 1.032 68 S CA 1.133 59.369 58.200 0.060 0.000 1.005 68 S CB -0.446 62.778 63.200 0.040 0.000 0.867 68 S HN 0.354 nan 8.310 nan 0.000 0.449 69 I N 1.717 122.289 120.570 0.005 0.000 2.142 69 I HA -0.154 4.016 4.170 -0.000 0.000 0.240 69 I C 2.485 178.564 176.117 -0.063 0.000 1.078 69 I CA 1.526 62.760 61.300 -0.110 0.000 1.343 69 I CB -0.522 37.352 38.000 -0.210 0.000 1.046 69 I HN 0.371 nan 8.210 nan 0.000 0.405 70 V N -0.721 119.205 119.914 0.021 0.000 2.358 70 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 70 V C 2.443 178.555 176.094 0.029 0.000 1.047 70 V CA 1.448 63.779 62.300 0.051 0.000 1.035 70 V CB -0.942 30.841 31.823 -0.066 0.000 0.658 70 V HN 0.307 nan 8.190 nan 0.000 0.452 71 R N 0.044 120.567 120.500 0.038 0.000 2.092 71 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 71 R C 2.510 178.849 176.300 0.065 0.000 1.119 71 R CA 1.744 57.872 56.100 0.047 0.000 0.970 71 R CB -0.453 29.886 30.300 0.065 0.000 0.864 71 R HN 0.624 nan 8.270 nan 0.000 0.440 72 Q N 0.549 120.383 119.800 0.057 0.000 2.046 72 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 72 Q C 2.095 178.167 176.000 0.120 0.000 0.975 72 Q CA 2.114 57.958 55.803 0.068 0.000 0.836 72 Q CB -0.400 28.362 28.738 0.039 0.000 0.896 72 Q HN 0.139 nan 8.270 nan 0.000 0.428 73 S N -0.545 115.264 115.700 0.182 0.000 2.359 73 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 73 S C 1.911 176.693 174.600 0.304 0.000 1.035 73 S CA 1.416 59.844 58.200 0.382 0.000 1.018 73 S CB -0.166 63.338 63.200 0.507 0.000 0.876 73 S HN 0.472 nan 8.310 nan 0.000 0.448 74 R N -0.772 119.832 120.500 0.174 0.000 2.081 74 R HA -0.110 4.229 4.340 -0.000 0.000 0.235 74 R C 2.404 178.759 176.300 0.092 0.000 1.131 74 R CA 1.775 57.938 56.100 0.104 0.000 0.960 74 R CB -0.532 29.790 30.300 0.038 0.000 0.856 74 R HN 0.601 nan 8.270 nan 0.000 0.436 75 H N 0.326 119.393 119.070 -0.006 0.000 2.363 75 H HA -0.048 4.508 4.556 -0.000 0.000 0.301 75 H C 2.140 177.406 175.328 -0.103 0.000 1.074 75 H CA 1.690 57.713 56.048 -0.042 0.000 1.354 75 H CB 0.201 29.938 29.762 -0.041 0.000 1.397 75 H HN 0.138 nan 8.280 nan 0.000 0.516 76 Q N -1.061 118.644 119.800 -0.160 0.000 2.083 76 Q HA -0.051 4.288 4.340 -0.000 0.000 0.198 76 Q C 0.900 176.524 176.000 -0.627 0.000 0.969 76 Q CA 1.607 57.117 55.803 -0.489 0.000 0.838 76 Q CB 0.129 28.457 28.738 -0.684 0.000 0.900 76 Q HN 0.528 nan 8.270 nan 0.000 0.436 77 F N -0.985 118.948 119.950 -0.028 0.000 2.720 77 F HA 0.395 4.922 4.527 -0.000 0.000 0.301 77 F C 0.685 176.452 175.800 -0.057 0.000 1.103 77 F CA 0.228 58.204 58.000 -0.040 0.000 1.291 77 F CB 1.451 40.434 39.000 -0.028 0.000 1.086 77 F HN 0.127 nan 8.300 nan 0.000 0.592 78 G N 0.962 109.802 108.800 0.066 0.000 2.784 78 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.686 78 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.686 78 G C 0.019 174.937 174.900 0.030 0.000 1.156 78 G CA -0.569 44.544 45.100 0.021 0.000 0.757 78 G HN 0.225 nan 8.290 nan 0.000 0.642 79 Q N 0.598 120.400 119.800 0.003 0.000 2.096 79 Q HA -0.130 4.210 4.340 -0.000 0.000 0.204 79 Q C 2.311 178.293 176.000 -0.030 0.000 0.982 79 Q CA 2.011 57.805 55.803 -0.016 0.000 0.850 79 Q CB 0.027 28.752 28.738 -0.022 0.000 0.901 79 Q HN 0.853 nan 8.270 nan 0.000 0.422 80 E N 0.582 120.768 120.200 -0.024 0.000 2.118 80 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 80 E C 1.670 178.242 176.600 -0.046 0.000 0.992 80 E CA 0.829 57.209 56.400 -0.033 0.000 0.804 80 E CB 0.066 29.750 29.700 -0.026 0.000 0.741 80 E HN 0.179 nan 8.360 nan 0.000 0.458 81 K N 0.878 121.258 120.400 -0.032 0.000 2.354 81 K HA 0.025 4.345 4.320 -0.000 0.000 0.194 81 K C -0.002 176.537 176.600 -0.102 0.000 1.038 81 K CA 0.017 56.269 56.287 -0.058 0.000 1.052 81 K CB 0.074 32.565 32.500 -0.016 0.000 0.861 81 K HN 0.053 nan 8.250 nan 0.000 0.535 82 D N 1.407 121.779 120.400 -0.047 0.000 2.472 82 D HA -0.063 4.576 4.640 -0.000 0.000 0.248 82 D C 1.222 177.408 176.300 -0.192 0.000 1.174 82 D CA 0.045 54.012 54.000 -0.055 0.000 0.883 82 D CB 1.005 41.820 40.800 0.025 0.000 1.149 82 D HN -0.068 nan 8.370 nan 0.000 0.488 83 V N 1.795 121.473 119.914 -0.393 0.000 3.406 83 V HA 0.076 4.196 4.120 -0.000 0.000 0.263 83 V C 1.609 177.431 176.094 -0.452 0.000 1.172 83 V CA 0.486 62.412 62.300 -0.624 0.000 1.140 83 V CB -0.951 30.078 31.823 -1.324 0.000 0.784 83 V HN 0.438 nan 8.190 nan 0.000 0.467 84 F N 2.050 121.927 119.950 -0.120 0.000 2.098 84 F HA 0.256 4.784 4.527 0.000 0.000 0.294 84 F C 2.777 178.678 175.800 0.168 0.000 1.107 84 F CA 1.832 59.860 58.000 0.048 0.000 1.234 84 F CB -1.067 38.035 39.000 0.170 0.000 1.002 84 F HN 0.208 nan 8.300 nan 0.000 0.472 85 A N 0.428 123.365 122.820 0.195 0.000 1.883 85 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 85 A C -0.181 177.459 177.584 0.093 0.000 1.186 85 A CA 1.759 53.756 52.037 -0.067 0.000 0.624 85 A CB -2.089 16.495 19.000 -0.694 0.000 0.822 85 A HN 0.226 nan 8.150 nan 0.000 0.444 86 P HA -0.180 nan 4.420 nan 0.000 0.215 86 P C 1.661 179.038 177.300 0.128 0.000 1.153 86 P CA 1.669 64.809 63.100 0.068 0.000 0.853 86 P CB -0.069 31.625 31.700 -0.010 0.000 0.788 87 R N -0.891 119.674 120.500 0.109 0.000 2.075 87 R HA -0.046 4.294 4.340 -0.000 0.000 0.232 87 R C 2.007 178.368 176.300 0.101 0.000 1.126 87 R CA 1.451 57.599 56.100 0.079 0.000 0.963 87 R CB -1.615 28.722 30.300 0.062 0.000 0.858 87 R HN 0.044 nan 8.270 nan 0.000 0.435 88 F N 0.431 120.526 119.950 0.242 0.000 2.250 88 F HA -0.127 4.400 4.527 -0.000 0.000 0.301 88 F C 2.368 178.318 175.800 0.251 0.000 1.077 88 F CA 1.467 59.632 58.000 0.275 0.000 1.348 88 F CB -0.400 38.819 39.000 0.365 0.000 1.040 88 F HN 0.016 nan 8.300 nan 0.000 0.509 89 S N -0.124 115.841 115.700 0.441 0.000 2.402 89 S HA -0.164 4.305 4.470 -0.000 0.000 0.229 89 S C 1.801 176.509 174.600 0.180 0.000 1.021 89 S CA 0.933 59.314 58.200 0.302 0.000 0.974 89 S CB -0.370 63.018 63.200 0.314 0.000 0.800 89 S HN 0.376 nan 8.310 nan 0.000 0.484 90 N N 2.676 121.469 118.700 0.156 0.000 2.037 90 N HA -0.088 4.651 4.740 -0.000 0.000 0.196 90 N C 0.874 176.447 175.510 0.105 0.000 1.034 90 N CA 1.290 54.402 53.050 0.104 0.000 0.861 90 N CB -0.418 38.112 38.487 0.073 0.000 1.039 90 N HN 0.325 nan 8.380 nan 0.000 0.427 91 N N -0.046 118.737 118.700 0.139 0.000 2.203 91 N HA 0.161 4.901 4.740 -0.000 0.000 0.207 91 N C 1.268 176.882 175.510 0.173 0.000 1.130 91 N CA -0.153 52.980 53.050 0.138 0.000 0.861 91 N CB 0.462 39.031 38.487 0.136 0.000 1.005 91 N HN 0.247 nan 8.380 nan 0.000 0.507 92 I N 0.792 121.471 120.570 0.180 0.000 2.335 92 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 92 I C 1.490 177.738 176.117 0.217 0.000 1.129 92 I CA 0.974 62.401 61.300 0.212 0.000 1.402 92 I CB 0.200 38.244 38.000 0.075 0.000 1.069 92 I HN -0.013 nan 8.210 nan 0.000 0.424 93 I N 0.551 121.196 120.570 0.125 0.000 2.179 93 I HA -0.263 3.907 4.170 -0.000 0.000 0.242 93 I C 2.850 179.075 176.117 0.179 0.000 1.088 93 I CA 1.891 63.265 61.300 0.123 0.000 1.357 93 I CB -1.724 36.322 38.000 0.076 0.000 1.051 93 I HN 0.398 nan 8.210 nan 0.000 0.409 94 S N 0.281 116.070 115.700 0.149 0.000 2.370 94 S HA -0.186 4.283 4.470 -0.000 0.000 0.226 94 S C 2.024 176.713 174.600 0.147 0.000 1.033 94 S CA 1.942 60.222 58.200 0.133 0.000 1.011 94 S CB -1.082 62.181 63.200 0.105 0.000 0.852 94 S HN 0.426 nan 8.310 nan 0.000 0.457 95 T N 1.464 116.129 114.554 0.186 0.000 2.720 95 T HA 0.012 4.362 4.350 -0.000 0.000 0.268 95 T C 1.263 175.987 174.700 0.040 0.000 1.037 95 T CA 1.588 63.776 62.100 0.146 0.000 1.144 95 T CB -0.561 68.443 68.868 0.226 0.000 0.864 95 T HN 0.440 nan 8.240 nan 0.000 0.444 96 F N 1.454 121.392 119.950 -0.021 0.000 2.259 96 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 96 F C 2.713 178.493 175.800 -0.034 0.000 1.088 96 F CA 0.527 58.449 58.000 -0.129 0.000 1.358 96 F CB -0.435 38.505 39.000 -0.099 0.000 1.040 96 F HN 0.040 nan 8.300 nan 0.000 0.505 97 Q N 0.323 120.259 119.800 0.227 0.000 2.135 97 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 97 Q C 1.885 177.952 176.000 0.113 0.000 0.981 97 Q CA 1.252 57.178 55.803 0.204 0.000 0.856 97 Q CB -0.488 28.339 28.738 0.148 0.000 0.902 97 Q HN 0.437 nan 8.270 nan 0.000 0.425 98 N N 0.310 119.031 118.700 0.034 0.000 2.171 98 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 98 N C 2.034 177.489 175.510 -0.092 0.000 1.021 98 N CA 0.567 53.606 53.050 -0.018 0.000 0.854 98 N CB -0.266 38.208 38.487 -0.022 0.000 0.994 98 N HN 0.209 nan 8.380 nan 0.000 0.426 99 L N -0.121 120.963 121.223 -0.231 0.000 2.079 99 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 99 L C 1.577 178.283 176.870 -0.274 0.000 1.081 99 L CA 1.243 55.853 54.840 -0.385 0.000 0.752 99 L CB -0.478 41.108 42.059 -0.787 0.000 0.896 99 L HN 0.233 nan 8.230 nan 0.000 0.433 100 Y N -0.557 119.703 120.300 -0.067 0.000 2.578 100 Y HA 0.005 4.554 4.550 -0.001 0.000 0.297 100 Y C 1.252 177.138 175.900 -0.023 0.000 1.176 100 Y CA -0.278 57.807 58.100 -0.025 0.000 1.315 100 Y CB -0.011 38.468 38.460 0.030 0.000 1.031 100 Y HN 0.043 nan 8.280 nan 0.000 0.524 101 R N 0.856 121.405 120.500 0.082 0.000 4.779 101 R HA 0.131 4.471 4.340 -0.000 0.000 0.217 101 R C -0.395 175.905 176.300 0.000 0.000 1.934 101 R CA -0.224 55.898 56.100 0.036 0.000 1.623 101 R CB -0.734 29.573 30.300 0.013 0.000 1.364 101 R HN 0.225 nan 8.270 nan 0.000 0.799 102 C N -2.256 117.050 119.300 0.011 0.000 2.771 102 C HA 0.709 5.169 4.460 -0.000 0.000 0.333 102 C C -2.478 172.505 174.990 -0.011 0.000 1.267 102 C CA -3.029 55.974 59.018 -0.025 0.000 1.721 102 C CB 1.513 29.222 27.740 -0.052 0.000 2.222 102 C HN 0.222 nan 8.230 nan 0.000 0.485 103 P HA 0.211 nan 4.420 nan 0.000 0.265 103 P C 1.049 178.343 177.300 -0.009 0.000 1.193 103 P CA 0.730 63.815 63.100 -0.025 0.000 0.765 103 P CB 0.268 31.943 31.700 -0.041 0.000 0.823 104 G N 2.278 111.076 108.800 -0.003 0.000 2.469 104 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.220 104 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.220 104 G C 0.978 175.877 174.900 -0.001 0.000 1.136 104 G CA 0.681 45.783 45.100 0.003 0.000 0.759 104 G HN 0.431 nan 8.290 nan 0.000 0.562 105 D N 0.226 120.620 120.400 -0.010 0.000 2.354 105 D HA -0.008 4.632 4.640 -0.000 0.000 0.216 105 D C 1.382 177.673 176.300 -0.014 0.000 0.970 105 D CA 0.827 54.819 54.000 -0.012 0.000 0.905 105 D CB 0.020 40.809 40.800 -0.018 0.000 0.903 105 D HN 0.226 nan 8.370 nan 0.000 0.508 106 D N -1.073 119.317 120.400 -0.018 0.000 2.379 106 D HA -0.018 4.621 4.640 -0.000 0.000 0.208 106 D C 1.717 178.009 176.300 -0.014 0.000 1.065 106 D CA 0.101 54.081 54.000 -0.034 0.000 0.848 106 D CB 0.213 40.973 40.800 -0.067 0.000 0.949 106 D HN -0.004 nan 8.370 nan 0.000 0.509 107 K N 1.086 121.505 120.400 0.032 0.000 2.097 107 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 107 K C 1.712 178.359 176.600 0.078 0.000 1.050 107 K CA 1.122 57.468 56.287 0.100 0.000 0.938 107 K CB 0.017 32.579 32.500 0.103 0.000 0.718 107 K HN 0.167 nan 8.250 nan 0.000 0.442 108 S N 0.590 116.312 115.700 0.036 0.000 2.419 108 S HA -0.113 4.356 4.470 -0.000 0.000 0.233 108 S C 1.779 176.392 174.600 0.023 0.000 1.016 108 S CA 0.989 59.206 58.200 0.028 0.000 0.974 108 S CB -0.123 63.086 63.200 0.015 0.000 0.786 108 S HN 0.327 nan 8.310 nan 0.000 0.492 109 K N 1.009 121.413 120.400 0.007 0.000 2.062 109 K HA 0.180 4.500 4.320 -0.000 0.000 0.205 109 K C 2.066 178.644 176.600 -0.036 0.000 1.051 109 K CA 1.335 57.622 56.287 -0.000 0.000 0.941 109 K CB -0.411 32.072 32.500 -0.028 0.000 0.719 109 K HN 0.396 nan 8.250 nan 0.000 0.440 110 I N 0.892 121.423 120.570 -0.065 0.000 2.127 110 I HA -0.289 3.881 4.170 -0.000 0.000 0.241 110 I C 2.206 178.322 176.117 -0.002 0.000 1.075 110 I CA 1.189 62.436 61.300 -0.088 0.000 1.334 110 I CB -0.440 37.501 38.000 -0.098 0.000 1.040 110 I HN -0.083 nan 8.210 nan 0.000 0.405 111 V N 0.806 120.764 119.914 0.073 0.000 2.407 111 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 111 V C 2.627 178.723 176.094 0.004 0.000 1.055 111 V CA 1.872 64.212 62.300 0.066 0.000 1.049 111 V CB -0.889 30.980 31.823 0.077 0.000 0.662 111 V HN 0.415 nan 8.190 nan 0.000 0.455 112 R N -0.020 120.477 120.500 -0.005 0.000 2.081 112 R HA -0.144 4.195 4.340 -0.000 0.000 0.235 112 R C 2.242 178.502 176.300 -0.066 0.000 1.131 112 R CA 1.777 57.868 56.100 -0.014 0.000 0.960 112 R CB -0.316 29.988 30.300 0.007 0.000 0.856 112 R HN 0.401 nan 8.270 nan 0.000 0.436 113 V N 1.508 121.338 119.914 -0.141 0.000 2.295 113 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 113 V C 2.432 178.191 176.094 -0.558 0.000 1.049 113 V CA 1.732 63.811 62.300 -0.369 0.000 1.024 113 V CB -0.430 31.108 31.823 -0.476 0.000 0.648 113 V HN 0.343 nan 8.190 nan 0.000 0.447 114 L N 0.032 121.029 121.223 -0.376 0.000 2.013 114 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 114 L C 2.537 179.421 176.870 0.024 0.000 1.073 114 L CA 1.830 56.573 54.840 -0.162 0.000 0.753 114 L CB -0.846 41.176 42.059 -0.062 0.000 0.890 114 L HN 0.422 nan 8.230 nan 0.000 0.432 115 N N 0.114 118.818 118.700 0.006 0.000 2.104 115 N HA -0.193 4.547 4.740 -0.000 0.000 0.190 115 N C 1.964 177.527 175.510 0.088 0.000 1.024 115 N CA 1.450 54.529 53.050 0.050 0.000 0.853 115 N CB -0.195 38.309 38.487 0.029 0.000 1.008 115 N HN 0.314 nan 8.380 nan 0.000 0.424 116 L N -0.482 120.783 121.223 0.069 0.000 2.056 116 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 116 L C 2.360 179.403 176.870 0.289 0.000 1.078 116 L CA 0.860 55.778 54.840 0.129 0.000 0.749 116 L CB -0.400 41.710 42.059 0.084 0.000 0.901 116 L HN 0.235 nan 8.230 nan 0.000 0.433 117 W N 0.380 121.751 121.300 0.118 0.000 2.338 117 W HA -0.234 4.425 4.660 -0.000 0.000 0.304 117 W C 2.726 179.329 176.519 0.140 0.000 1.212 117 W CA 1.160 58.605 57.345 0.167 0.000 1.264 117 W CB -0.924 28.684 29.460 0.247 0.000 1.142 117 W HN 0.294 nan 8.180 nan 0.000 0.512 118 Q N 0.450 120.458 119.800 0.346 0.000 2.050 118 Q HA -0.214 4.125 4.340 -0.000 0.000 0.202 118 Q C 2.418 178.510 176.000 0.153 0.000 0.980 118 Q CA 1.690 57.620 55.803 0.210 0.000 0.840 118 Q CB -0.389 28.439 28.738 0.150 0.000 0.898 118 Q HN 0.012 nan 8.270 nan 0.000 0.424 119 K N 0.489 120.974 120.400 0.141 0.000 2.057 119 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 119 K C 1.041 177.699 176.600 0.098 0.000 1.049 119 K CA 1.328 57.675 56.287 0.101 0.000 0.931 119 K CB -0.109 32.443 32.500 0.085 0.000 0.714 119 K HN 0.251 nan 8.250 nan 0.000 0.440 120 N N 1.850 120.626 118.700 0.126 0.000 2.398 120 N HA -0.027 4.713 4.740 -0.000 0.000 0.188 120 N C -0.390 175.167 175.510 0.079 0.000 1.122 120 N CA 0.107 53.218 53.050 0.102 0.000 0.866 120 N CB -0.075 38.485 38.487 0.122 0.000 0.970 120 N HN 0.218 nan 8.380 nan 0.000 0.462 121 N N 0.283 119.038 118.700 0.092 0.000 2.721 121 N HA -0.148 4.591 4.740 -0.000 0.000 0.249 121 N C 1.007 176.520 175.510 0.004 0.000 1.072 121 N CA 0.243 53.330 53.050 0.062 0.000 0.710 121 N CB -1.312 37.198 38.487 0.038 0.000 0.993 121 N HN 0.059 nan 8.380 nan 0.000 0.547 122 V N -1.429 118.483 119.914 -0.002 0.000 2.407 122 V HA -0.115 4.005 4.120 -0.000 0.000 0.248 122 V C 0.951 176.758 176.094 -0.478 0.000 1.055 122 V CA 1.823 63.979 62.300 -0.240 0.000 1.049 122 V CB -0.266 31.361 31.823 -0.328 0.000 0.662 122 V HN 0.273 nan 8.190 nan 0.000 0.455 123 F N -1.261 118.621 119.950 -0.114 0.000 2.563 123 F HA 0.522 5.049 4.527 -0.001 0.000 0.316 123 F C 0.160 175.950 175.800 -0.017 0.000 1.076 123 F CA -1.098 56.850 58.000 -0.086 0.000 0.921 123 F CB 1.644 40.580 39.000 -0.106 0.000 1.209 123 F HN -0.283 nan 8.300 nan 0.000 0.462 124 K N 0.213 120.713 120.400 0.166 0.000 2.276 124 K HA 0.103 4.422 4.320 -0.000 0.000 0.259 124 K C 1.197 177.866 176.600 0.115 0.000 1.001 124 K CA 0.108 56.459 56.287 0.107 0.000 0.927 124 K CB 1.126 33.669 32.500 0.070 0.000 0.969 124 K HN 0.642 nan 8.250 nan 0.000 0.490 125 S N 1.568 117.317 115.700 0.082 0.000 2.469 125 S HA -0.116 4.353 4.470 -0.000 0.000 0.238 125 S C 1.282 175.913 174.600 0.053 0.000 0.998 125 S CA 1.496 59.739 58.200 0.070 0.000 0.957 125 S CB -0.267 62.966 63.200 0.055 0.000 0.764 125 S HN 0.718 nan 8.310 nan 0.000 0.514 126 E N 0.475 120.705 120.200 0.050 0.000 2.338 126 E HA -0.097 4.253 4.350 -0.000 0.000 0.197 126 E C 1.555 178.173 176.600 0.031 0.000 1.007 126 E CA 0.683 57.106 56.400 0.037 0.000 0.849 126 E CB -0.197 29.525 29.700 0.037 0.000 0.774 126 E HN 0.508 nan 8.360 nan 0.000 0.506 127 I N 1.136 121.732 120.570 0.044 0.000 2.499 127 I HA -0.097 4.073 4.170 -0.000 0.000 0.243 127 I C 2.611 178.700 176.117 -0.046 0.000 1.085 127 I CA 0.239 61.540 61.300 0.003 0.000 1.422 127 I CB -0.919 37.107 38.000 0.043 0.000 1.165 127 I HN 0.060 nan 8.210 nan 0.000 0.440 128 I N 0.882 121.459 120.570 0.011 0.000 2.226 128 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 128 I C 2.586 178.697 176.117 -0.010 0.000 1.100 128 I CA 1.535 62.843 61.300 0.013 0.000 1.374 128 I CB -0.991 37.085 38.000 0.128 0.000 1.057 128 I HN 0.301 nan 8.210 nan 0.000 0.413 129 Q N 0.630 120.436 119.800 0.010 0.000 2.050 129 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 129 Q C -0.584 175.409 176.000 -0.012 0.000 0.980 129 Q CA 2.071 57.877 55.803 0.006 0.000 0.840 129 Q CB -1.204 27.543 28.738 0.015 0.000 0.898 129 Q HN 0.273 nan 8.270 nan 0.000 0.424 130 P HA -0.172 nan 4.420 nan 0.000 0.216 130 P C 0.839 178.116 177.300 -0.038 0.000 1.153 130 P CA 1.213 64.299 63.100 -0.023 0.000 0.858 130 P CB -0.070 31.617 31.700 -0.022 0.000 0.789 131 L N -1.820 119.344 121.223 -0.100 0.000 2.046 131 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 131 L C 2.479 179.322 176.870 -0.044 0.000 1.077 131 L CA 1.309 56.048 54.840 -0.168 0.000 0.747 131 L CB -0.971 40.805 42.059 -0.472 0.000 0.896 131 L HN -0.024 nan 8.230 nan 0.000 0.432 132 L N -0.490 120.715 121.223 -0.031 0.000 2.027 132 L HA -0.223 4.117 4.340 -0.000 0.000 0.206 132 L C 2.317 179.192 176.870 0.009 0.000 1.074 132 L CA 1.098 55.944 54.840 0.010 0.000 0.745 132 L CB -0.638 41.429 42.059 0.013 0.000 0.898 132 L HN 0.266 nan 8.230 nan 0.000 0.433 133 D N -0.313 120.085 120.400 -0.004 0.000 2.158 133 D HA -0.270 4.370 4.640 -0.000 0.000 0.197 133 D C 2.197 178.485 176.300 -0.020 0.000 0.995 133 D CA 1.504 55.494 54.000 -0.015 0.000 0.846 133 D CB -0.130 40.661 40.800 -0.015 0.000 0.941 133 D HN 0.307 nan 8.370 nan 0.000 0.456 134 M N 0.245 119.848 119.600 0.006 0.000 2.132 134 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 134 M C 2.140 178.368 176.300 -0.120 0.000 1.065 134 M CA 1.375 56.679 55.300 0.006 0.000 1.122 134 M CB 0.048 32.722 32.600 0.123 0.000 1.365 134 M HN 0.014 nan 8.290 nan 0.000 0.411 135 A N 0.136 122.900 122.820 -0.093 0.000 1.858 135 A HA -0.121 4.198 4.320 -0.000 0.000 0.216 135 A C 2.276 179.787 177.584 -0.121 0.000 1.190 135 A CA 1.968 53.887 52.037 -0.197 0.000 0.617 135 A CB -1.200 17.825 19.000 0.042 0.000 0.827 135 A HN 0.559 nan 8.150 nan 0.000 0.443 136 A N -0.122 122.673 122.820 -0.042 0.000 1.917 136 A HA 0.044 4.364 4.320 -0.000 0.000 0.219 136 A C 2.466 180.057 177.584 0.011 0.000 1.182 136 A CA 2.439 54.479 52.037 0.006 0.000 0.633 136 A CB -1.047 17.951 19.000 -0.002 0.000 0.819 136 A HN 1.203 nan 8.150 nan 0.000 0.448 137 A N -0.874 121.890 122.820 -0.094 0.000 2.067 137 A HA 0.118 4.437 4.320 -0.000 0.000 0.219 137 A C 2.097 179.570 177.584 -0.185 0.000 1.158 137 A CA 1.206 53.135 52.037 -0.179 0.000 0.661 137 A CB -0.432 18.533 19.000 -0.058 0.000 0.801 137 A HN 0.489 nan 8.150 nan 0.000 0.452 138 L N -0.940 120.230 121.223 -0.089 0.000 2.072 138 L HA -0.093 4.247 4.340 -0.000 0.000 0.205 138 L C 2.510 179.355 176.870 -0.042 0.000 1.079 138 L CA 1.006 55.820 54.840 -0.043 0.000 0.752 138 L CB -0.441 41.505 42.059 -0.189 0.000 0.906 138 L HN 0.378 nan 8.230 nan 0.000 0.436 139 E N -0.410 119.756 120.200 -0.057 0.000 2.204 139 E HA -0.210 4.139 4.350 -0.000 0.000 0.194 139 E C 2.010 178.529 176.600 -0.135 0.000 0.989 139 E CA 1.045 57.395 56.400 -0.083 0.000 0.824 139 E CB -0.068 29.569 29.700 -0.104 0.000 0.756 139 E HN 0.592 nan 8.360 nan 0.000 0.477 140 H N -0.561 118.375 119.070 -0.223 0.000 2.353 140 H HA -0.023 4.533 4.556 -0.000 0.000 0.300 140 H C 0.681 175.876 175.328 -0.220 0.000 1.090 140 H CA 1.184 57.073 56.048 -0.264 0.000 1.327 140 H CB -0.129 29.394 29.762 -0.397 0.000 1.383 140 H HN 0.250 nan 8.280 nan 0.000 0.508 141 H N 0.000 119.121 119.070 0.084 0.000 2.539 141 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 141 H CA 0.000 56.069 56.048 0.035 0.000 1.023 141 H CB 0.000 29.772 29.762 0.017 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496