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 3d9n_1_B 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 0.000 176.578 176.600 -0.037 0.000 1.382 2 E CA 0.000 56.365 56.400 -0.058 0.000 0.976 2 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 3 A N 1.148 123.931 122.820 -0.062 0.000 1.930 3 A HA -0.007 4.309 4.320 -0.006 0.000 0.217 3 A C 2.188 179.803 177.584 0.052 0.000 1.175 3 A CA 1.736 53.795 52.037 0.037 0.000 0.627 3 A CB -0.544 18.545 19.000 0.149 0.000 0.815 3 A HN 0.174 nan 8.150 nan 0.000 0.443 4 V N 0.068 119.923 119.914 -0.098 0.000 2.379 4 V HA -0.223 3.894 4.120 -0.006 0.000 0.245 4 V C 2.390 178.557 176.094 0.121 0.000 1.044 4 V CA 2.185 64.506 62.300 0.035 0.000 1.036 4 V CB -0.621 31.155 31.823 -0.077 0.000 0.664 4 V HN 0.524 nan 8.190 nan 0.000 0.453 5 K N -0.187 120.231 120.400 0.030 0.000 2.097 5 K HA -0.143 4.173 4.320 -0.006 0.000 0.206 5 K C 2.241 178.875 176.600 0.056 0.000 1.049 5 K CA 1.838 58.146 56.287 0.034 0.000 0.933 5 K CB -0.423 32.074 32.500 -0.005 0.000 0.717 5 K HN 0.442 nan 8.250 nan 0.000 0.442 6 T N 1.170 115.768 114.554 0.074 0.000 2.708 6 T HA -0.159 4.187 4.350 -0.006 0.000 0.266 6 T C 1.464 176.229 174.700 0.108 0.000 1.037 6 T CA 1.252 63.401 62.100 0.081 0.000 1.146 6 T CB -0.351 68.572 68.868 0.092 0.000 0.865 6 T HN 0.199 nan 8.240 nan 0.000 0.435 7 F N 3.048 123.036 119.950 0.063 0.000 2.095 7 F HA -0.162 4.360 4.527 -0.007 0.000 0.298 7 F C 2.024 177.883 175.800 0.098 0.000 1.104 7 F CA 1.189 59.238 58.000 0.081 0.000 1.232 7 F CB -0.555 38.510 39.000 0.110 0.000 0.987 7 F HN 0.040 nan 8.300 nan 0.000 0.475 8 N N 0.225 118.931 118.700 0.009 0.000 2.104 8 N HA -0.178 4.558 4.740 -0.006 0.000 0.190 8 N C 2.108 177.609 175.510 -0.014 0.000 1.024 8 N CA 1.651 54.707 53.050 0.010 0.000 0.853 8 N CB -0.829 37.709 38.487 0.084 0.000 1.008 8 N HN 0.273 nan 8.380 nan 0.000 0.424 9 S N 0.831 116.513 115.700 -0.030 0.000 2.368 9 S HA -0.076 4.391 4.470 -0.006 0.000 0.225 9 S C 1.664 176.235 174.600 -0.050 0.000 1.030 9 S CA 0.860 59.051 58.200 -0.015 0.000 0.999 9 S CB -0.060 63.138 63.200 -0.005 0.000 0.844 9 S HN 0.328 nan 8.310 nan 0.000 0.459 10 E N 0.845 120.964 120.200 -0.135 0.000 2.077 10 E HA -0.102 4.244 4.350 -0.006 0.000 0.193 10 E C 2.152 178.588 176.600 -0.273 0.000 0.989 10 E CA 0.686 56.987 56.400 -0.165 0.000 0.800 10 E CB -0.486 29.118 29.700 -0.159 0.000 0.746 10 E HN 0.351 nan 8.360 nan 0.000 0.452 11 L N 0.052 120.976 121.223 -0.498 0.000 2.017 11 L HA -0.174 4.162 4.340 -0.006 0.000 0.208 11 L C 2.153 178.723 176.870 -0.500 0.000 1.073 11 L CA 1.722 56.187 54.840 -0.627 0.000 0.745 11 L CB -0.786 40.779 42.059 -0.823 0.000 0.894 11 L HN 0.070 nan 8.230 nan 0.000 0.432 12 Y N -0.317 119.834 120.300 -0.249 0.000 2.439 12 Y HA -0.146 4.401 4.550 -0.006 0.000 0.292 12 Y C 2.799 178.668 175.900 -0.052 0.000 1.130 12 Y CA 1.101 59.166 58.100 -0.058 0.000 1.254 12 Y CB -0.470 38.001 38.460 0.017 0.000 1.000 12 Y HN 0.461 nan 8.280 nan 0.000 0.554 13 S N 0.055 115.778 115.700 0.038 0.000 2.465 13 S HA -0.197 4.270 4.470 -0.006 0.000 0.241 13 S C 1.809 176.497 174.600 0.146 0.000 1.000 13 S CA 0.856 59.107 58.200 0.084 0.000 0.964 13 S CB -0.837 62.432 63.200 0.115 0.000 0.763 13 S HN 0.548 nan 8.310 nan 0.000 0.512 14 L N 1.615 122.833 121.223 -0.009 0.000 2.129 14 L HA -0.164 4.172 4.340 -0.006 0.000 0.212 14 L C 2.440 179.266 176.870 -0.073 0.000 1.087 14 L CA 1.389 56.226 54.840 -0.006 0.000 0.757 14 L CB -0.849 41.070 42.059 -0.235 0.000 0.896 14 L HN 0.423 nan 8.230 nan 0.000 0.434 15 N N -0.093 118.484 118.700 -0.206 0.000 2.519 15 N HA -0.153 4.583 4.740 -0.006 0.000 0.186 15 N C 0.862 176.371 175.510 -0.000 0.000 1.062 15 N CA 1.022 53.930 53.050 -0.238 0.000 0.910 15 N CB -0.106 38.316 38.487 -0.108 0.000 0.958 15 N HN 0.443 nan 8.380 nan 0.000 0.445 16 D N -0.725 119.661 120.400 -0.022 0.000 2.339 16 D HA 0.032 4.668 4.640 -0.006 0.000 0.217 16 D C -0.247 175.816 176.300 -0.394 0.000 1.050 16 D CA 0.351 54.220 54.000 -0.217 0.000 0.856 16 D CB 0.314 40.896 40.800 -0.363 0.000 0.922 16 D HN 0.229 nan 8.370 nan 0.000 0.518 17 Y N 0.417 120.791 120.300 0.123 0.000 2.524 17 Y HA 0.289 4.836 4.550 -0.005 0.000 0.344 17 Y C 0.473 176.495 175.900 0.203 0.000 1.012 17 Y CA -1.123 57.058 58.100 0.136 0.000 1.068 17 Y CB 1.754 40.278 38.460 0.107 0.000 1.249 17 Y HN -0.445 nan 8.280 nan 0.000 0.468 18 K N 3.840 124.400 120.400 0.268 0.000 2.248 18 K HA 0.402 4.718 4.320 -0.006 0.000 0.281 18 K C -2.722 173.951 176.600 0.123 0.000 1.054 18 K CA -1.764 54.610 56.287 0.145 0.000 0.903 18 K CB 0.657 33.203 32.500 0.078 0.000 1.077 18 K HN 0.312 nan 8.250 nan 0.000 0.474 19 P HA 0.058 nan 4.420 nan 0.000 0.269 19 P C -2.476 174.836 177.300 0.019 0.000 1.215 19 P CA -0.897 62.222 63.100 0.032 0.000 0.780 19 P CB -0.038 31.622 31.700 -0.067 0.000 0.898 20 P HA 0.135 nan 4.420 nan 0.000 0.271 20 P C -0.335 177.007 177.300 0.070 0.000 1.216 20 P CA 0.098 63.236 63.100 0.064 0.000 0.771 20 P CB 0.415 32.151 31.700 0.061 0.000 0.864 21 I N 1.883 122.506 120.570 0.088 0.000 2.529 21 I HA 0.011 4.177 4.170 -0.006 0.000 0.284 21 I C 1.546 177.654 176.117 -0.014 0.000 1.082 21 I CA 0.006 61.326 61.300 0.034 0.000 1.406 21 I CB 0.318 38.348 38.000 0.050 0.000 1.405 21 I HN 0.462 nan 8.210 nan 0.000 0.548 22 S N 5.886 121.537 115.700 -0.082 0.000 2.579 22 S HA 0.147 4.613 4.470 -0.006 0.000 0.275 22 S C 1.024 175.572 174.600 -0.087 0.000 1.345 22 S CA -0.425 57.726 58.200 -0.081 0.000 1.031 22 S CB 1.125 64.264 63.200 -0.103 0.000 0.892 22 S HN 0.582 nan 8.310 nan 0.000 0.529 23 K N 1.507 121.863 120.400 -0.074 0.000 2.103 23 K HA -0.125 4.191 4.320 -0.006 0.000 0.207 23 K C 2.465 179.021 176.600 -0.075 0.000 1.048 23 K CA 1.415 57.657 56.287 -0.075 0.000 0.930 23 K CB -0.725 31.735 32.500 -0.067 0.000 0.716 23 K HN 0.763 nan 8.250 nan 0.000 0.444 24 A N 1.810 124.585 122.820 -0.076 0.000 1.883 24 A HA -0.262 4.054 4.320 -0.006 0.000 0.217 24 A C 2.081 179.607 177.584 -0.096 0.000 1.186 24 A CA 2.055 54.049 52.037 -0.072 0.000 0.624 24 A CB -0.412 18.549 19.000 -0.064 0.000 0.822 24 A HN 0.158 nan 8.150 nan 0.000 0.444 25 K N -1.133 119.174 120.400 -0.155 0.000 2.057 25 K HA -0.079 4.238 4.320 -0.006 0.000 0.206 25 K C 1.896 178.417 176.600 -0.130 0.000 1.050 25 K CA 1.890 58.055 56.287 -0.203 0.000 0.935 25 K CB -0.378 31.884 32.500 -0.397 0.000 0.715 25 K HN 0.300 nan 8.250 nan 0.000 0.439 26 M N 0.406 119.945 119.600 -0.102 0.000 2.159 26 M HA -0.103 4.373 4.480 -0.006 0.000 0.263 26 M C 1.709 177.986 176.300 -0.039 0.000 1.063 26 M CA 1.798 57.061 55.300 -0.061 0.000 1.110 26 M CB -0.560 32.012 32.600 -0.046 0.000 1.374 26 M HN 0.202 nan 8.290 nan 0.000 0.411 27 T N 0.074 114.602 114.554 -0.044 0.000 2.746 27 T HA -0.158 4.188 4.350 -0.006 0.000 0.267 27 T C 1.766 176.461 174.700 -0.007 0.000 1.039 27 T CA 1.306 63.391 62.100 -0.026 0.000 1.142 27 T CB -0.163 68.685 68.868 -0.033 0.000 0.866 27 T HN 0.383 nan 8.240 nan 0.000 0.444 28 Q N 0.466 120.255 119.800 -0.018 0.000 2.119 28 Q HA 0.074 4.410 4.340 -0.006 0.000 0.201 28 Q C 2.433 178.449 176.000 0.025 0.000 0.972 28 Q CA 1.040 56.844 55.803 0.002 0.000 0.847 28 Q CB -0.553 28.177 28.738 -0.014 0.000 0.903 28 Q HN 0.554 nan 8.270 nan 0.000 0.433 29 I N 0.382 120.953 120.570 0.001 0.000 2.179 29 I HA -0.268 3.898 4.170 -0.006 0.000 0.242 29 I C 2.105 178.326 176.117 0.173 0.000 1.088 29 I CA 1.395 62.716 61.300 0.034 0.000 1.357 29 I CB -0.422 37.551 38.000 -0.045 0.000 1.051 29 I HN 0.155 nan 8.210 nan 0.000 0.409 30 T N 0.551 115.164 114.554 0.098 0.000 2.777 30 T HA -0.163 4.183 4.350 -0.006 0.000 0.266 30 T C 1.891 176.644 174.700 0.088 0.000 1.040 30 T CA 1.215 63.363 62.100 0.080 0.000 1.141 30 T CB -0.149 68.734 68.868 0.026 0.000 0.868 30 T HN 0.287 nan 8.240 nan 0.000 0.444 31 K N 1.210 121.659 120.400 0.082 0.000 2.063 31 K HA -0.012 4.304 4.320 -0.006 0.000 0.208 31 K C 2.642 179.325 176.600 0.138 0.000 1.048 31 K CA 1.246 57.587 56.287 0.090 0.000 0.928 31 K CB -0.295 32.244 32.500 0.065 0.000 0.713 31 K HN 0.285 nan 8.250 nan 0.000 0.442 32 A N 1.431 124.362 122.820 0.186 0.000 1.933 32 A HA -0.115 4.201 4.320 -0.006 0.000 0.218 32 A C 2.355 180.118 177.584 0.300 0.000 1.175 32 A CA 1.806 54.003 52.037 0.267 0.000 0.628 32 A CB -0.638 18.552 19.000 0.317 0.000 0.814 32 A HN 0.341 nan 8.150 nan 0.000 0.444 33 A N 0.000 122.971 122.820 0.252 0.000 1.873 33 A HA -0.041 4.275 4.320 -0.006 0.000 0.215 33 A C 2.000 179.642 177.584 0.097 0.000 1.186 33 A CA 1.592 53.578 52.037 -0.084 0.000 0.616 33 A CB -0.449 18.375 19.000 -0.294 0.000 0.823 33 A HN 0.397 nan 8.150 nan 0.000 0.442 34 I N -0.087 120.568 120.570 0.141 0.000 2.252 34 I HA -0.179 3.987 4.170 -0.006 0.000 0.245 34 I C 2.143 178.433 176.117 0.288 0.000 1.102 34 I CA 1.517 62.987 61.300 0.284 0.000 1.385 34 I CB -1.210 36.936 38.000 0.244 0.000 1.064 34 I HN 0.350 nan 8.210 nan 0.000 0.414 35 K N 0.811 121.341 120.400 0.216 0.000 2.209 35 K HA -0.041 4.275 4.320 -0.006 0.000 0.204 35 K C 1.513 178.242 176.600 0.215 0.000 1.048 35 K CA 1.189 57.594 56.287 0.197 0.000 0.940 35 K CB -0.071 32.527 32.500 0.163 0.000 0.729 35 K HN 0.256 nan 8.250 nan 0.000 0.451 36 A N 0.723 123.687 122.820 0.240 0.000 2.462 36 A HA 0.100 4.416 4.320 -0.006 0.000 0.261 36 A C 1.443 179.190 177.584 0.272 0.000 1.323 36 A CA -0.186 52.028 52.037 0.296 0.000 0.913 36 A CB -0.390 18.768 19.000 0.264 0.000 1.028 36 A HN 0.214 nan 8.150 nan 0.000 0.511 37 I N 0.073 120.765 120.570 0.203 0.000 2.248 37 I HA -0.275 3.891 4.170 -0.006 0.000 0.248 37 I C 2.226 178.311 176.117 -0.053 0.000 1.107 37 I CA 1.949 63.293 61.300 0.073 0.000 1.373 37 I CB -0.009 37.950 38.000 -0.068 0.000 1.055 37 I HN 0.446 nan 8.210 nan 0.000 0.418 38 K N 0.003 120.310 120.400 -0.155 0.000 2.152 38 K HA -0.189 4.127 4.320 -0.006 0.000 0.206 38 K C 0.785 177.046 176.600 -0.564 0.000 1.048 38 K CA 1.518 57.544 56.287 -0.435 0.000 0.933 38 K CB -0.196 31.868 32.500 -0.726 0.000 0.721 38 K HN 0.358 nan 8.250 nan 0.000 0.447 39 F N 0.830 120.747 119.950 -0.054 0.000 2.925 39 F HA 0.155 4.678 4.527 -0.007 0.000 0.302 39 F C 0.852 176.573 175.800 -0.131 0.000 1.189 39 F CA -1.040 56.866 58.000 -0.156 0.000 1.346 39 F CB -0.334 38.564 39.000 -0.169 0.000 0.954 39 F HN 0.064 nan 8.300 nan 0.000 0.506 40 Y N -0.264 119.962 120.300 -0.124 0.000 2.256 40 Y HA -0.166 4.380 4.550 -0.006 0.000 0.288 40 Y C 1.798 177.610 175.900 -0.147 0.000 1.155 40 Y CA 1.076 59.017 58.100 -0.265 0.000 1.203 40 Y CB -0.730 37.221 38.460 -0.848 0.000 0.980 40 Y HN 0.008 nan 8.280 nan 0.000 0.530 41 K N -0.309 119.615 120.400 -0.793 0.000 2.097 41 K HA -0.161 4.155 4.320 -0.006 0.000 0.206 41 K C 1.723 178.275 176.600 -0.081 0.000 1.049 41 K CA 1.786 57.794 56.287 -0.466 0.000 0.933 41 K CB -0.364 31.860 32.500 -0.460 0.000 0.717 41 K HN 0.422 nan 8.250 nan 0.000 0.442 42 H N 0.155 119.152 119.070 -0.123 0.000 2.389 42 H HA -0.050 4.502 4.556 -0.007 0.000 0.299 42 H C 2.047 177.397 175.328 0.037 0.000 1.081 42 H CA 0.960 57.004 56.048 -0.006 0.000 1.345 42 H CB -0.325 29.460 29.762 0.040 0.000 1.393 42 H HN -0.103 nan 8.280 nan 0.000 0.520 43 V N -0.200 119.787 119.914 0.123 0.000 2.261 43 V HA -0.230 3.886 4.120 -0.006 0.000 0.246 43 V C 2.454 178.578 176.094 0.051 0.000 1.047 43 V CA 1.581 63.854 62.300 -0.045 0.000 1.015 43 V CB -0.679 31.041 31.823 -0.172 0.000 0.642 43 V HN 0.245 nan 8.190 nan 0.000 0.446 44 V N -0.151 119.744 119.914 -0.031 0.000 2.287 44 V HA -0.373 3.743 4.120 -0.006 0.000 0.248 44 V C 2.473 178.596 176.094 0.048 0.000 1.053 44 V CA 2.524 64.707 62.300 -0.195 0.000 1.027 44 V CB -0.719 30.817 31.823 -0.477 0.000 0.646 44 V HN 0.668 nan 8.190 nan 0.000 0.447 45 Q N -0.204 119.616 119.800 0.033 0.000 2.096 45 Q HA -0.229 4.108 4.340 -0.006 0.000 0.204 45 Q C 2.353 178.454 176.000 0.169 0.000 0.982 45 Q CA 2.337 58.179 55.803 0.064 0.000 0.850 45 Q CB -0.162 28.554 28.738 -0.037 0.000 0.901 45 Q HN 0.630 nan 8.270 nan 0.000 0.422 46 S N -0.285 115.561 115.700 0.244 0.000 2.382 46 S HA -0.110 4.356 4.470 -0.006 0.000 0.228 46 S C 1.942 176.787 174.600 0.410 0.000 1.027 46 S CA 1.207 59.632 58.200 0.375 0.000 0.991 46 S CB -0.140 63.370 63.200 0.517 0.000 0.823 46 S HN 0.270 nan 8.310 nan 0.000 0.469 47 V N 1.881 122.056 119.914 0.434 0.000 2.358 47 V HA -0.170 3.946 4.120 -0.006 0.000 0.246 47 V C 2.281 178.591 176.094 0.360 0.000 1.047 47 V CA 1.648 64.197 62.300 0.415 0.000 1.035 47 V CB -0.638 31.523 31.823 0.564 0.000 0.658 47 V HN 0.492 nan 8.190 nan 0.000 0.452 48 E N -0.121 120.282 120.200 0.337 0.000 2.110 48 E HA -0.270 4.077 4.350 -0.006 0.000 0.193 48 E C 2.215 178.933 176.600 0.198 0.000 0.988 48 E CA 1.241 57.794 56.400 0.254 0.000 0.804 48 E CB -0.128 29.706 29.700 0.223 0.000 0.745 48 E HN 0.356 nan 8.360 nan 0.000 0.458 49 K N 0.731 121.260 120.400 0.215 0.000 2.057 49 K HA -0.151 4.165 4.320 -0.006 0.000 0.207 49 K C 1.702 178.418 176.600 0.193 0.000 1.049 49 K CA 1.003 57.406 56.287 0.194 0.000 0.931 49 K CB -0.418 32.218 32.500 0.225 0.000 0.714 49 K HN 0.086 nan 8.250 nan 0.000 0.440 50 F N 0.632 120.619 119.950 0.062 0.000 2.095 50 F HA -0.137 4.387 4.527 -0.006 0.000 0.298 50 F C 1.708 177.465 175.800 -0.071 0.000 1.104 50 F CA 1.615 59.539 58.000 -0.126 0.000 1.232 50 F CB -0.147 38.630 39.000 -0.371 0.000 0.987 50 F HN -0.030 nan 8.300 nan 0.000 0.475 51 I N 0.199 120.868 120.570 0.165 0.000 2.286 51 I HA -0.324 3.842 4.170 -0.006 0.000 0.248 51 I C 2.567 178.654 176.117 -0.050 0.000 1.115 51 I CA 1.633 62.959 61.300 0.045 0.000 1.392 51 I CB -0.648 37.396 38.000 0.074 0.000 1.065 51 I HN 0.358 nan 8.210 nan 0.000 0.418 52 Q N 1.287 121.083 119.800 -0.007 0.000 2.084 52 Q HA -0.222 4.114 4.340 -0.006 0.000 0.202 52 Q C 1.914 177.881 176.000 -0.055 0.000 0.978 52 Q CA 1.615 57.411 55.803 -0.012 0.000 0.844 52 Q CB 0.158 28.913 28.738 0.028 0.000 0.898 52 Q HN 0.453 nan 8.270 nan 0.000 0.426 53 K N -0.214 120.128 120.400 -0.096 0.000 2.352 53 K HA 0.089 4.406 4.320 -0.006 0.000 0.194 53 K C 1.019 177.503 176.600 -0.194 0.000 1.038 53 K CA 0.259 56.483 56.287 -0.104 0.000 1.023 53 K CB 0.504 32.980 32.500 -0.040 0.000 0.840 53 K HN 0.377 nan 8.250 nan 0.000 0.519 54 C N 1.659 120.734 119.300 -0.376 0.000 2.649 54 C HA 0.305 4.762 4.460 -0.006 0.000 0.377 54 C C 0.475 175.367 174.990 -0.164 0.000 1.321 54 C CA -1.543 57.203 59.018 -0.452 0.000 2.368 54 C CB 0.173 27.337 27.740 -0.960 0.000 2.597 54 C HN 0.213 nan 8.230 nan 0.000 0.678 55 K N 2.279 122.665 120.400 -0.022 0.000 2.440 55 K HA 0.117 4.434 4.320 -0.006 0.000 0.270 55 K C -1.501 175.090 176.600 -0.014 0.000 0.980 55 K CA -0.507 55.797 56.287 0.028 0.000 0.953 55 K CB 0.212 32.781 32.500 0.115 0.000 0.925 55 K HN 0.485 nan 8.250 nan 0.000 0.497 56 P HA -0.276 nan 4.420 nan 0.000 0.216 56 P C 0.792 178.026 177.300 -0.110 0.000 1.150 56 P CA 1.532 64.591 63.100 -0.069 0.000 0.843 56 P CB 0.053 31.718 31.700 -0.059 0.000 0.787 57 E N -1.673 118.416 120.200 -0.185 0.000 2.333 57 E HA -0.203 4.143 4.350 -0.006 0.000 0.198 57 E C 0.843 177.222 176.600 -0.369 0.000 1.007 57 E CA 1.063 57.278 56.400 -0.308 0.000 0.845 57 E CB -0.860 28.582 29.700 -0.431 0.000 0.766 57 E HN 0.301 nan 8.360 nan 0.000 0.507 58 Y N 0.793 121.073 120.300 -0.034 0.000 2.457 58 Y HA 0.198 4.744 4.550 -0.007 0.000 0.263 58 Y C 1.736 177.642 175.900 0.010 0.000 1.164 58 Y CA -0.199 57.918 58.100 0.028 0.000 1.274 58 Y CB 0.395 38.901 38.460 0.078 0.000 1.097 58 Y HN -0.091 nan 8.280 nan 0.000 0.523 59 K N 0.040 120.448 120.400 0.013 0.000 2.009 59 K HA -0.119 4.197 4.320 -0.006 0.000 0.210 59 K C 2.086 178.592 176.600 -0.157 0.000 1.049 59 K CA 1.286 57.531 56.287 -0.071 0.000 0.929 59 K CB -0.977 31.446 32.500 -0.129 0.000 0.714 59 K HN 0.185 nan 8.250 nan 0.000 0.440 60 V N 1.835 121.608 119.914 -0.235 0.000 2.295 60 V HA -0.172 3.944 4.120 -0.006 0.000 0.246 60 V C -0.917 174.852 176.094 -0.542 0.000 1.049 60 V CA 1.773 63.797 62.300 -0.460 0.000 1.024 60 V CB -1.236 30.297 31.823 -0.484 0.000 0.648 60 V HN 0.169 nan 8.190 nan 0.000 0.447 61 P HA -0.183 nan 4.420 nan 0.000 0.216 61 P C 1.722 179.015 177.300 -0.013 0.000 1.154 61 P CA 2.059 65.136 63.100 -0.037 0.000 0.865 61 P CB -0.359 31.449 31.700 0.181 0.000 0.789 62 G N -0.204 108.626 108.800 0.050 0.000 2.440 62 G HA2 -0.267 3.689 3.960 -0.006 0.000 0.218 62 G HA3 -0.267 3.689 3.960 -0.006 0.000 0.218 62 G C 1.463 176.338 174.900 -0.041 0.000 1.154 62 G CA 0.691 45.822 45.100 0.050 0.000 0.767 62 G HN 0.243 nan 8.290 nan 0.000 0.552 63 L N -0.567 120.568 121.223 -0.146 0.000 2.083 63 L HA 0.015 4.352 4.340 -0.006 0.000 0.209 63 L C 2.517 179.418 176.870 0.052 0.000 1.083 63 L CA 1.376 56.121 54.840 -0.158 0.000 0.752 63 L CB -0.661 41.196 42.059 -0.337 0.000 0.899 63 L HN 0.253 nan 8.230 nan 0.000 0.433 64 Y N -0.921 119.351 120.300 -0.046 0.000 2.274 64 Y HA -0.125 4.423 4.550 -0.003 0.000 0.290 64 Y C 2.661 178.556 175.900 -0.007 0.000 1.145 64 Y CA 0.925 59.014 58.100 -0.019 0.000 1.203 64 Y CB -1.237 37.206 38.460 -0.028 0.000 0.984 64 Y HN 0.017 nan 8.280 nan 0.000 0.533 65 V N 0.255 120.243 119.914 0.122 0.000 2.287 65 V HA -0.317 3.800 4.120 -0.006 0.000 0.248 65 V C 2.351 178.471 176.094 0.043 0.000 1.053 65 V CA 1.829 64.165 62.300 0.059 0.000 1.027 65 V CB -0.734 31.090 31.823 0.002 0.000 0.646 65 V HN 0.309 nan 8.190 nan 0.000 0.447 66 I N 0.347 120.900 120.570 -0.029 0.000 2.142 66 I HA -0.274 3.892 4.170 -0.006 0.000 0.240 66 I C 2.401 178.535 176.117 0.028 0.000 1.078 66 I CA 2.275 63.423 61.300 -0.254 0.000 1.343 66 I CB -0.557 37.201 38.000 -0.404 0.000 1.046 66 I HN 0.398 nan 8.210 nan 0.000 0.405 67 D N 0.710 121.283 120.400 0.288 0.000 2.104 67 D HA -0.176 4.460 4.640 -0.006 0.000 0.194 67 D C 2.205 178.623 176.300 0.197 0.000 0.994 67 D CA 1.808 56.063 54.000 0.425 0.000 0.830 67 D CB 0.119 41.177 40.800 0.430 0.000 0.959 67 D HN 0.146 nan 8.370 nan 0.000 0.452 68 S N -0.609 115.159 115.700 0.113 0.000 2.356 68 S HA -0.103 4.363 4.470 -0.006 0.000 0.223 68 S C 2.134 176.745 174.600 0.017 0.000 1.032 68 S CA 0.803 59.030 58.200 0.046 0.000 1.005 68 S CB -0.290 62.925 63.200 0.025 0.000 0.867 68 S HN 0.332 nan 8.310 nan 0.000 0.449 69 I N 1.069 121.635 120.570 -0.006 0.000 2.179 69 I HA -0.151 4.015 4.170 -0.006 0.000 0.242 69 I C 2.218 178.290 176.117 -0.075 0.000 1.088 69 I CA 0.954 62.185 61.300 -0.115 0.000 1.357 69 I CB -0.452 37.422 38.000 -0.209 0.000 1.051 69 I HN 0.142 nan 8.210 nan 0.000 0.409 70 V N 0.865 120.786 119.914 0.011 0.000 2.343 70 V HA -0.264 3.852 4.120 -0.006 0.000 0.247 70 V C 2.551 178.661 176.094 0.026 0.000 1.051 70 V CA 1.855 64.178 62.300 0.038 0.000 1.036 70 V CB -0.742 31.045 31.823 -0.059 0.000 0.654 70 V HN 0.372 nan 8.190 nan 0.000 0.451 71 R N -0.357 120.164 120.500 0.035 0.000 2.092 71 R HA -0.183 4.153 4.340 -0.006 0.000 0.231 71 R C 2.367 178.703 176.300 0.059 0.000 1.119 71 R CA 1.522 57.648 56.100 0.043 0.000 0.970 71 R CB -0.308 30.026 30.300 0.056 0.000 0.864 71 R HN 0.456 nan 8.270 nan 0.000 0.440 72 Q N 0.683 120.510 119.800 0.046 0.000 2.123 72 Q HA -0.084 4.252 4.340 -0.006 0.000 0.199 72 Q C 2.072 178.147 176.000 0.125 0.000 0.966 72 Q CA 1.879 57.718 55.803 0.060 0.000 0.845 72 Q CB -0.224 28.528 28.738 0.023 0.000 0.907 72 Q HN 0.133 nan 8.270 nan 0.000 0.439 73 S N -0.474 115.328 115.700 0.169 0.000 2.368 73 S HA -0.142 4.324 4.470 -0.006 0.000 0.225 73 S C 1.897 176.680 174.600 0.306 0.000 1.030 73 S CA 1.248 59.668 58.200 0.366 0.000 0.999 73 S CB -0.142 63.346 63.200 0.480 0.000 0.844 73 S HN 0.476 nan 8.310 nan 0.000 0.459 74 R N -0.662 119.942 120.500 0.173 0.000 2.091 74 R HA -0.119 4.218 4.340 -0.006 0.000 0.238 74 R C 2.400 178.756 176.300 0.094 0.000 1.136 74 R CA 1.776 57.940 56.100 0.106 0.000 0.959 74 R CB -0.601 29.722 30.300 0.037 0.000 0.856 74 R HN 0.624 nan 8.270 nan 0.000 0.437 75 H N 0.462 119.533 119.070 0.002 0.000 2.326 75 H HA -0.107 4.446 4.556 -0.004 0.000 0.301 75 H C 2.144 177.418 175.328 -0.090 0.000 1.081 75 H CA 1.971 57.997 56.048 -0.036 0.000 1.334 75 H CB 0.112 29.849 29.762 -0.041 0.000 1.385 75 H HN 0.149 nan 8.280 nan 0.000 0.504 76 Q N -1.314 118.405 119.800 -0.136 0.000 2.187 76 Q HA -0.047 4.289 4.340 -0.006 0.000 0.199 76 Q C 0.713 176.350 176.000 -0.605 0.000 0.957 76 Q CA 1.392 56.931 55.803 -0.441 0.000 0.857 76 Q CB 0.197 28.587 28.738 -0.581 0.000 0.929 76 Q HN 0.499 nan 8.270 nan 0.000 0.453 77 F N -1.074 118.856 119.950 -0.034 0.000 2.724 77 F HA 0.420 4.944 4.527 -0.005 0.000 0.306 77 F C 0.633 176.396 175.800 -0.062 0.000 1.100 77 F CA 0.455 58.428 58.000 -0.045 0.000 1.255 77 F CB 1.445 40.426 39.000 -0.032 0.000 1.072 77 F HN 0.076 nan 8.300 nan 0.000 0.589 78 G N 0.773 109.618 108.800 0.074 0.000 2.674 78 G HA2 -0.141 3.816 3.960 -0.006 0.000 0.686 78 G HA3 -0.141 3.816 3.960 -0.006 0.000 0.686 78 G C 0.059 174.977 174.900 0.029 0.000 1.195 78 G CA -0.626 44.486 45.100 0.020 0.000 0.776 78 G HN 0.160 nan 8.290 nan 0.000 0.654 79 Q N 0.077 119.877 119.800 -0.001 0.000 2.119 79 Q HA -0.078 4.259 4.340 -0.006 0.000 0.201 79 Q C 2.066 178.045 176.000 -0.036 0.000 0.972 79 Q CA 1.597 57.389 55.803 -0.018 0.000 0.847 79 Q CB 0.071 28.792 28.738 -0.027 0.000 0.903 79 Q HN 0.724 nan 8.270 nan 0.000 0.433 80 E N 0.633 120.814 120.200 -0.031 0.000 2.274 80 E HA -0.087 4.259 4.350 -0.006 0.000 0.194 80 E C 1.504 178.071 176.600 -0.054 0.000 0.996 80 E CA 0.686 57.060 56.400 -0.043 0.000 0.840 80 E CB 0.162 29.842 29.700 -0.034 0.000 0.772 80 E HN 0.229 nan 8.360 nan 0.000 0.491 81 K N 0.931 121.308 120.400 -0.038 0.000 2.352 81 K HA 0.018 4.334 4.320 -0.006 0.000 0.194 81 K C 0.354 176.886 176.600 -0.113 0.000 1.038 81 K CA -0.046 56.203 56.287 -0.063 0.000 1.023 81 K CB -0.234 32.257 32.500 -0.014 0.000 0.840 81 K HN 0.069 nan 8.250 nan 0.000 0.519 82 D N 1.379 121.746 120.400 -0.055 0.000 2.531 82 D HA -0.072 4.564 4.640 -0.006 0.000 0.239 82 D C 1.183 177.359 176.300 -0.206 0.000 1.144 82 D CA 0.091 54.053 54.000 -0.064 0.000 0.869 82 D CB 0.998 41.810 40.800 0.020 0.000 1.160 82 D HN -0.059 nan 8.370 nan 0.000 0.484 83 V N 1.685 121.357 119.914 -0.403 0.000 3.354 83 V HA 0.097 4.213 4.120 -0.006 0.000 0.258 83 V C 1.659 177.449 176.094 -0.508 0.000 1.159 83 V CA 0.466 62.372 62.300 -0.657 0.000 1.125 83 V CB -0.926 30.094 31.823 -1.337 0.000 0.774 83 V HN 0.462 nan 8.190 nan 0.000 0.464 84 F N 1.959 121.806 119.950 -0.171 0.000 2.149 84 F HA 0.292 4.816 4.527 -0.005 0.000 0.294 84 F C 2.754 178.643 175.800 0.147 0.000 1.095 84 F CA 1.737 59.736 58.000 -0.002 0.000 1.276 84 F CB -0.884 38.201 39.000 0.141 0.000 1.023 84 F HN 0.207 nan 8.300 nan 0.000 0.480 85 A N 0.450 123.406 122.820 0.226 0.000 1.877 85 A HA -0.116 4.200 4.320 -0.006 0.000 0.216 85 A C -0.208 177.488 177.584 0.188 0.000 1.186 85 A CA 1.662 53.740 52.037 0.068 0.000 0.620 85 A CB -2.037 16.608 19.000 -0.592 0.000 0.822 85 A HN 0.211 nan 8.150 nan 0.000 0.443 86 P HA -0.177 nan 4.420 nan 0.000 0.215 86 P C 1.666 179.046 177.300 0.134 0.000 1.153 86 P CA 1.642 64.790 63.100 0.079 0.000 0.853 86 P CB -0.044 31.645 31.700 -0.017 0.000 0.788 87 R N -0.946 119.614 120.500 0.101 0.000 2.073 87 R HA -0.033 4.304 4.340 -0.006 0.000 0.229 87 R C 1.965 178.330 176.300 0.108 0.000 1.120 87 R CA 1.454 57.604 56.100 0.084 0.000 0.967 87 R CB -1.605 28.741 30.300 0.078 0.000 0.862 87 R HN 0.053 nan 8.270 nan 0.000 0.436 88 F N 0.404 120.500 119.950 0.243 0.000 2.269 88 F HA -0.107 4.416 4.527 -0.006 0.000 0.301 88 F C 2.364 178.288 175.800 0.208 0.000 1.082 88 F CA 1.486 59.636 58.000 0.251 0.000 1.360 88 F CB -0.447 38.743 39.000 0.317 0.000 1.041 88 F HN 0.004 nan 8.300 nan 0.000 0.512 89 S N -0.044 115.901 115.700 0.409 0.000 2.419 89 S HA -0.169 4.298 4.470 -0.006 0.000 0.233 89 S C 1.805 176.506 174.600 0.168 0.000 1.016 89 S CA 0.941 59.297 58.200 0.260 0.000 0.974 89 S CB -0.374 63.007 63.200 0.302 0.000 0.786 89 S HN 0.387 nan 8.310 nan 0.000 0.492 90 N N 2.637 121.432 118.700 0.159 0.000 2.043 90 N HA -0.054 4.682 4.740 -0.006 0.000 0.193 90 N C 0.774 176.349 175.510 0.108 0.000 1.037 90 N CA 1.113 54.229 53.050 0.110 0.000 0.851 90 N CB -0.418 38.120 38.487 0.085 0.000 1.027 90 N HN 0.319 nan 8.380 nan 0.000 0.422 91 N N 0.345 119.128 118.700 0.137 0.000 2.273 91 N HA 0.156 4.892 4.740 -0.006 0.000 0.231 91 N C 1.165 176.777 175.510 0.169 0.000 1.134 91 N CA -0.123 53.008 53.050 0.135 0.000 0.856 91 N CB 0.449 39.017 38.487 0.134 0.000 1.068 91 N HN 0.272 nan 8.380 nan 0.000 0.510 92 I N 0.523 121.195 120.570 0.170 0.000 2.361 92 I HA -0.202 3.965 4.170 -0.006 0.000 0.251 92 I C 1.538 177.788 176.117 0.222 0.000 1.133 92 I CA 0.861 62.286 61.300 0.208 0.000 1.413 92 I CB 0.237 38.288 38.000 0.084 0.000 1.073 92 I HN 0.012 nan 8.210 nan 0.000 0.424 93 I N -0.121 120.531 120.570 0.137 0.000 2.179 93 I HA -0.280 3.886 4.170 -0.006 0.000 0.242 93 I C 2.708 178.932 176.117 0.177 0.000 1.088 93 I CA 1.488 62.870 61.300 0.137 0.000 1.357 93 I CB -1.455 36.601 38.000 0.092 0.000 1.051 93 I HN 0.246 nan 8.210 nan 0.000 0.409 94 S N 0.235 116.023 115.700 0.147 0.000 2.368 94 S HA -0.170 4.296 4.470 -0.006 0.000 0.225 94 S C 2.072 176.751 174.600 0.132 0.000 1.030 94 S CA 2.184 60.461 58.200 0.127 0.000 0.999 94 S CB -0.223 63.039 63.200 0.102 0.000 0.844 94 S HN 0.481 nan 8.310 nan 0.000 0.459 95 T N 1.187 115.839 114.554 0.164 0.000 2.720 95 T HA -0.058 4.288 4.350 -0.006 0.000 0.268 95 T C 1.313 176.003 174.700 -0.017 0.000 1.037 95 T CA 1.584 63.746 62.100 0.104 0.000 1.144 95 T CB -0.488 68.486 68.868 0.178 0.000 0.864 95 T HN 0.430 nan 8.240 nan 0.000 0.444 96 F N 1.542 121.465 119.950 -0.044 0.000 2.259 96 F HA 0.016 4.538 4.527 -0.007 0.000 0.298 96 F C 2.653 178.395 175.800 -0.098 0.000 1.088 96 F CA 0.627 58.520 58.000 -0.179 0.000 1.358 96 F CB -0.582 38.320 39.000 -0.163 0.000 1.040 96 F HN 0.161 nan 8.300 nan 0.000 0.505 97 Q N 0.047 119.973 119.800 0.209 0.000 2.112 97 Q HA -0.234 4.103 4.340 -0.006 0.000 0.206 97 Q C 1.870 177.934 176.000 0.107 0.000 0.987 97 Q CA 1.679 57.603 55.803 0.202 0.000 0.858 97 Q CB -0.304 28.526 28.738 0.152 0.000 0.905 97 Q HN 0.381 nan 8.270 nan 0.000 0.420 98 N N 0.344 119.058 118.700 0.024 0.000 2.171 98 N HA -0.074 4.662 4.740 -0.006 0.000 0.184 98 N C 1.801 177.255 175.510 -0.093 0.000 1.021 98 N CA 0.839 53.876 53.050 -0.021 0.000 0.854 98 N CB -0.205 38.268 38.487 -0.023 0.000 0.994 98 N HN 0.206 nan 8.380 nan 0.000 0.426 99 L N -0.201 120.879 121.223 -0.239 0.000 2.083 99 L HA -0.154 4.182 4.340 -0.006 0.000 0.209 99 L C 1.526 178.242 176.870 -0.256 0.000 1.083 99 L CA 1.048 55.662 54.840 -0.376 0.000 0.752 99 L CB -0.425 41.167 42.059 -0.778 0.000 0.899 99 L HN 0.145 nan 8.230 nan 0.000 0.433 100 Y N -0.167 120.099 120.300 -0.056 0.000 2.632 100 Y HA -0.021 4.525 4.550 -0.007 0.000 0.301 100 Y C 1.581 177.469 175.900 -0.021 0.000 1.172 100 Y CA 0.200 58.288 58.100 -0.020 0.000 1.328 100 Y CB -0.340 38.138 38.460 0.031 0.000 1.016 100 Y HN 0.041 nan 8.280 nan 0.000 0.529 101 R N 0.458 121.011 120.500 0.088 0.000 3.192 101 R HA 0.133 4.469 4.340 -0.006 0.000 0.264 101 R C 0.308 176.610 176.300 0.003 0.000 1.464 101 R CA -0.016 56.109 56.100 0.042 0.000 1.309 101 R CB -1.336 28.976 30.300 0.020 0.000 1.283 101 R HN 0.291 nan 8.270 nan 0.000 0.584 102 C N -1.237 118.066 119.300 0.006 0.000 2.325 102 C HA 0.685 5.141 4.460 -0.006 0.000 0.370 102 C C -2.346 172.634 174.990 -0.017 0.000 1.217 102 C CA -2.562 56.438 59.018 -0.030 0.000 2.254 102 C CB 1.201 28.909 27.740 -0.053 0.000 2.282 102 C HN 0.128 nan 8.230 nan 0.000 0.564 103 P HA 0.202 nan 4.420 nan 0.000 0.267 103 P C 1.060 178.348 177.300 -0.020 0.000 1.200 103 P CA 0.817 63.898 63.100 -0.032 0.000 0.772 103 P CB 0.253 31.924 31.700 -0.048 0.000 0.855 104 G N 2.140 110.930 108.800 -0.016 0.000 2.505 104 G HA2 -0.306 3.650 3.960 -0.006 0.000 0.220 104 G HA3 -0.306 3.650 3.960 -0.006 0.000 0.220 104 G C 1.004 175.893 174.900 -0.018 0.000 1.145 104 G CA 0.838 45.928 45.100 -0.015 0.000 0.761 104 G HN 0.424 nan 8.290 nan 0.000 0.571 105 D N 0.353 120.740 120.400 -0.022 0.000 2.310 105 D HA -0.011 4.625 4.640 -0.006 0.000 0.212 105 D C 1.554 177.840 176.300 -0.023 0.000 0.965 105 D CA 0.676 54.662 54.000 -0.023 0.000 0.879 105 D CB -0.051 40.734 40.800 -0.025 0.000 0.921 105 D HN 0.209 nan 8.370 nan 0.000 0.510 106 D N -0.543 119.840 120.400 -0.028 0.000 2.354 106 D HA -0.008 4.629 4.640 -0.006 0.000 0.209 106 D C 1.861 178.152 176.300 -0.016 0.000 1.015 106 D CA 0.146 54.122 54.000 -0.040 0.000 0.867 106 D CB 0.295 41.051 40.800 -0.073 0.000 0.933 106 D HN 0.004 nan 8.370 nan 0.000 0.520 107 K N 0.734 121.144 120.400 0.017 0.000 2.063 107 K HA -0.109 4.207 4.320 -0.006 0.000 0.208 107 K C 2.068 178.704 176.600 0.060 0.000 1.048 107 K CA 1.073 57.405 56.287 0.074 0.000 0.928 107 K CB -0.646 31.879 32.500 0.042 0.000 0.713 107 K HN 0.224 nan 8.250 nan 0.000 0.442 108 S N 1.063 116.774 115.700 0.018 0.000 2.419 108 S HA -0.105 4.361 4.470 -0.006 0.000 0.233 108 S C 1.810 176.418 174.600 0.014 0.000 1.016 108 S CA 0.972 59.180 58.200 0.013 0.000 0.974 108 S CB -0.108 63.092 63.200 -0.000 0.000 0.786 108 S HN 0.285 nan 8.310 nan 0.000 0.492 109 K N 0.837 121.239 120.400 0.003 0.000 2.155 109 K HA 0.167 4.483 4.320 -0.006 0.000 0.203 109 K C 1.982 178.568 176.600 -0.023 0.000 1.052 109 K CA 1.328 57.617 56.287 0.003 0.000 0.948 109 K CB -0.367 32.118 32.500 -0.025 0.000 0.728 109 K HN 0.419 nan 8.250 nan 0.000 0.448 110 I N 0.591 121.138 120.570 -0.038 0.000 2.202 110 I HA -0.247 3.919 4.170 -0.006 0.000 0.242 110 I C 2.148 178.271 176.117 0.012 0.000 1.091 110 I CA 0.967 62.237 61.300 -0.050 0.000 1.368 110 I CB -0.195 37.785 38.000 -0.032 0.000 1.058 110 I HN -0.094 nan 8.210 nan 0.000 0.410 111 V N 0.843 120.796 119.914 0.064 0.000 2.407 111 V HA -0.277 3.840 4.120 -0.006 0.000 0.248 111 V C 2.613 178.700 176.094 -0.012 0.000 1.055 111 V CA 1.840 64.168 62.300 0.046 0.000 1.049 111 V CB -0.811 31.041 31.823 0.050 0.000 0.662 111 V HN 0.409 nan 8.190 nan 0.000 0.455 112 R N -0.046 120.445 120.500 -0.015 0.000 2.083 112 R HA -0.157 4.179 4.340 -0.006 0.000 0.237 112 R C 2.204 178.454 176.300 -0.083 0.000 1.137 112 R CA 1.901 57.985 56.100 -0.026 0.000 0.951 112 R CB -0.355 29.946 30.300 0.001 0.000 0.851 112 R HN 0.386 nan 8.270 nan 0.000 0.434 113 V N 1.269 121.094 119.914 -0.148 0.000 2.343 113 V HA -0.239 3.877 4.120 -0.006 0.000 0.247 113 V C 2.369 178.112 176.094 -0.586 0.000 1.051 113 V CA 1.674 63.748 62.300 -0.377 0.000 1.036 113 V CB -0.384 31.171 31.823 -0.446 0.000 0.654 113 V HN 0.347 nan 8.190 nan 0.000 0.451 114 L N 0.130 121.121 121.223 -0.386 0.000 2.042 114 L HA -0.189 4.147 4.340 -0.006 0.000 0.210 114 L C 2.461 179.317 176.870 -0.023 0.000 1.076 114 L CA 1.517 56.228 54.840 -0.215 0.000 0.749 114 L CB -0.709 41.294 42.059 -0.094 0.000 0.893 114 L HN 0.376 nan 8.230 nan 0.000 0.432 115 N N -0.023 118.661 118.700 -0.026 0.000 2.188 115 N HA -0.124 4.612 4.740 -0.006 0.000 0.184 115 N C 1.918 177.467 175.510 0.065 0.000 1.018 115 N CA 1.140 54.207 53.050 0.029 0.000 0.858 115 N CB -0.216 38.280 38.487 0.014 0.000 0.989 115 N HN 0.279 nan 8.380 nan 0.000 0.426 116 L N -0.906 120.340 121.223 0.038 0.000 2.072 116 L HA -0.104 4.232 4.340 -0.006 0.000 0.205 116 L C 2.098 179.130 176.870 0.270 0.000 1.079 116 L CA 0.689 55.592 54.840 0.105 0.000 0.752 116 L CB -0.302 41.794 42.059 0.063 0.000 0.906 116 L HN 0.211 nan 8.230 nan 0.000 0.436 117 W N 0.395 121.766 121.300 0.119 0.000 2.338 117 W HA -0.216 4.440 4.660 -0.008 0.000 0.304 117 W C 2.682 179.283 176.519 0.137 0.000 1.212 117 W CA 1.160 58.606 57.345 0.169 0.000 1.264 117 W CB -0.913 28.722 29.460 0.290 0.000 1.142 117 W HN 0.311 nan 8.180 nan 0.000 0.512 118 Q N 0.742 120.746 119.800 0.340 0.000 2.046 118 Q HA -0.211 4.125 4.340 -0.006 0.000 0.200 118 Q C 2.333 178.424 176.000 0.152 0.000 0.975 118 Q CA 2.076 58.007 55.803 0.213 0.000 0.836 118 Q CB -0.306 28.522 28.738 0.150 0.000 0.896 118 Q HN 0.202 nan 8.270 nan 0.000 0.428 119 K N 0.041 120.522 120.400 0.134 0.000 2.097 119 K HA -0.146 4.170 4.320 -0.006 0.000 0.206 119 K C 0.697 177.352 176.600 0.092 0.000 1.049 119 K CA 1.844 58.188 56.287 0.095 0.000 0.933 119 K CB 0.020 32.567 32.500 0.079 0.000 0.717 119 K HN 0.285 nan 8.250 nan 0.000 0.442 120 N N 0.735 119.507 118.700 0.120 0.000 2.270 120 N HA 0.068 4.805 4.740 -0.006 0.000 0.198 120 N C -0.872 174.682 175.510 0.073 0.000 1.117 120 N CA -0.077 53.030 53.050 0.095 0.000 0.845 120 N CB 0.487 39.041 38.487 0.111 0.000 0.980 120 N HN 0.172 nan 8.380 nan 0.000 0.486 121 N N -0.011 118.741 118.700 0.086 0.000 2.721 121 N HA -0.153 4.583 4.740 -0.006 0.000 0.249 121 N C 0.611 176.113 175.510 -0.014 0.000 1.072 121 N CA 0.259 53.341 53.050 0.053 0.000 0.710 121 N CB -1.365 37.139 38.487 0.029 0.000 0.993 121 N HN 0.126 nan 8.380 nan 0.000 0.547 122 V N -1.641 118.262 119.914 -0.018 0.000 2.427 122 V HA -0.047 4.070 4.120 -0.006 0.000 0.248 122 V C 0.894 176.643 176.094 -0.576 0.000 1.051 122 V CA 1.739 63.865 62.300 -0.291 0.000 1.048 122 V CB -0.260 31.350 31.823 -0.355 0.000 0.666 122 V HN 0.285 nan 8.190 nan 0.000 0.456 123 F N -1.331 118.570 119.950 -0.082 0.000 2.603 123 F HA 0.506 5.029 4.527 -0.007 0.000 0.317 123 F C 0.318 176.124 175.800 0.011 0.000 1.066 123 F CA -1.263 56.705 58.000 -0.054 0.000 0.941 123 F CB 1.359 40.324 39.000 -0.059 0.000 1.291 123 F HN -0.301 nan 8.300 nan 0.000 0.472 124 K N 0.225 120.748 120.400 0.206 0.000 2.219 124 K HA 0.170 4.486 4.320 -0.006 0.000 0.258 124 K C 0.905 177.582 176.600 0.128 0.000 1.008 124 K CA -0.108 56.256 56.287 0.129 0.000 0.928 124 K CB 0.765 33.319 32.500 0.090 0.000 0.983 124 K HN 0.620 nan 8.250 nan 0.000 0.484 125 S N 1.691 117.446 115.700 0.091 0.000 2.387 125 S HA -0.203 4.263 4.470 -0.006 0.000 0.230 125 S C 1.680 176.312 174.600 0.054 0.000 1.035 125 S CA 1.863 60.107 58.200 0.072 0.000 1.014 125 S CB -0.260 62.973 63.200 0.055 0.000 0.836 125 S HN 0.756 nan 8.310 nan 0.000 0.466 126 E N 0.709 120.940 120.200 0.052 0.000 2.204 126 E HA -0.138 4.208 4.350 -0.006 0.000 0.195 126 E C 1.594 178.213 176.600 0.031 0.000 0.990 126 E CA 1.013 57.437 56.400 0.039 0.000 0.821 126 E CB -0.198 29.526 29.700 0.039 0.000 0.750 126 E HN 0.417 nan 8.360 nan 0.000 0.477 127 I N 0.855 121.451 120.570 0.044 0.000 2.429 127 I HA -0.102 4.064 4.170 -0.006 0.000 0.247 127 I C 2.427 178.512 176.117 -0.053 0.000 1.099 127 I CA 0.484 61.786 61.300 0.004 0.000 1.422 127 I CB -0.647 37.379 38.000 0.042 0.000 1.112 127 I HN 0.186 nan 8.210 nan 0.000 0.430 128 I N 0.639 121.209 120.570 0.000 0.000 2.233 128 I HA -0.227 3.939 4.170 -0.006 0.000 0.243 128 I C 2.577 178.674 176.117 -0.032 0.000 1.093 128 I CA 1.232 62.523 61.300 -0.014 0.000 1.380 128 I CB -1.194 36.863 38.000 0.095 0.000 1.067 128 I HN 0.236 nan 8.210 nan 0.000 0.413 129 Q N 1.347 121.147 119.800 0.001 0.000 2.077 129 Q HA -0.161 4.175 4.340 -0.006 0.000 0.206 129 Q C -0.689 175.306 176.000 -0.009 0.000 0.989 129 Q CA 2.267 58.072 55.803 0.003 0.000 0.853 129 Q CB -1.389 27.358 28.738 0.015 0.000 0.907 129 Q HN 0.250 nan 8.270 nan 0.000 0.418 130 P HA -0.122 nan 4.420 nan 0.000 0.218 130 P C 0.810 178.103 177.300 -0.011 0.000 1.149 130 P CA 1.133 64.228 63.100 -0.008 0.000 0.817 130 P CB -0.074 31.623 31.700 -0.005 0.000 0.785 131 L N -1.833 119.346 121.223 -0.073 0.000 2.109 131 L HA -0.114 4.222 4.340 -0.006 0.000 0.207 131 L C 2.388 179.280 176.870 0.037 0.000 1.086 131 L CA 1.141 55.921 54.840 -0.100 0.000 0.760 131 L CB -0.958 40.798 42.059 -0.504 0.000 0.910 131 L HN -0.035 nan 8.230 nan 0.000 0.437 132 L N -0.371 120.850 121.223 -0.003 0.000 2.056 132 L HA -0.195 4.141 4.340 -0.006 0.000 0.207 132 L C 2.229 179.099 176.870 -0.000 0.000 1.078 132 L CA 0.988 55.841 54.840 0.022 0.000 0.749 132 L CB -0.570 41.495 42.059 0.010 0.000 0.901 132 L HN 0.249 nan 8.230 nan 0.000 0.433 133 D N -0.328 120.071 120.400 -0.002 0.000 2.144 133 D HA -0.231 4.405 4.640 -0.006 0.000 0.199 133 D C 2.165 178.443 176.300 -0.036 0.000 0.984 133 D CA 1.231 55.224 54.000 -0.010 0.000 0.834 133 D CB -0.086 40.716 40.800 0.002 0.000 0.955 133 D HN 0.257 nan 8.370 nan 0.000 0.465 134 M N 0.471 120.058 119.600 -0.021 0.000 2.108 134 M HA -0.187 4.289 4.480 -0.006 0.000 0.261 134 M C 2.031 178.127 176.300 -0.340 0.000 1.066 134 M CA 1.637 56.892 55.300 -0.075 0.000 1.107 134 M CB 0.073 32.738 32.600 0.108 0.000 1.356 134 M HN 0.024 nan 8.290 nan 0.000 0.406 135 A N -0.066 122.517 122.820 -0.395 0.000 1.902 135 A HA -0.093 4.223 4.320 -0.006 0.000 0.217 135 A C 2.246 179.637 177.584 -0.321 0.000 1.181 135 A CA 1.952 53.661 52.037 -0.546 0.000 0.623 135 A CB -1.149 17.723 19.000 -0.214 0.000 0.818 135 A HN 0.620 nan 8.150 nan 0.000 0.443 136 A N -0.310 122.399 122.820 -0.186 0.000 1.930 136 A HA 0.232 4.548 4.320 -0.006 0.000 0.217 136 A C 2.472 179.973 177.584 -0.138 0.000 1.175 136 A CA 1.851 53.807 52.037 -0.135 0.000 0.627 136 A CB -0.931 18.053 19.000 -0.027 0.000 0.815 136 A HN 1.048 nan 8.150 nan 0.000 0.443 137 A N -0.229 122.503 122.820 -0.147 0.000 1.972 137 A HA -0.026 4.290 4.320 -0.006 0.000 0.219 137 A C 2.106 179.344 177.584 -0.577 0.000 1.169 137 A CA 1.406 53.305 52.037 -0.230 0.000 0.635 137 A CB -0.556 18.364 19.000 -0.133 0.000 0.810 137 A HN 0.474 nan 8.150 nan 0.000 0.446 138 L N -0.473 120.494 121.223 -0.426 0.000 2.141 138 L HA -0.143 4.193 4.340 -0.006 0.000 0.209 138 L C 2.378 179.061 176.870 -0.312 0.000 1.094 138 L CA 0.977 55.602 54.840 -0.357 0.000 0.763 138 L CB -0.440 41.463 42.059 -0.261 0.000 0.908 138 L HN 0.357 nan 8.230 nan 0.000 0.437 139 E N -0.762 119.235 120.200 -0.338 0.000 2.204 139 E HA -0.158 4.189 4.350 -0.006 0.000 0.194 139 E C 1.736 178.116 176.600 -0.366 0.000 0.989 139 E CA 0.958 57.151 56.400 -0.346 0.000 0.824 139 E CB -0.126 29.317 29.700 -0.427 0.000 0.756 139 E HN 0.594 nan 8.360 nan 0.000 0.477 140 H N -0.468 118.463 119.070 -0.232 0.000 2.553 140 H HA 0.080 4.633 4.556 -0.006 0.000 0.265 140 H C 0.583 175.864 175.328 -0.078 0.000 0.964 140 H CA 0.134 56.087 56.048 -0.158 0.000 1.156 140 H CB 0.307 29.976 29.762 -0.154 0.000 1.411 140 H HN 0.132 nan 8.280 nan 0.000 0.558 141 H N 0.000 119.105 119.070 0.058 0.000 2.539 141 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 141 H CA 0.000 56.066 56.048 0.031 0.000 1.023 141 H CB 0.000 29.768 29.762 0.009 0.000 1.292 141 H HN 0.000 nan 8.280 nan 0.000 0.496