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 3pkw_1_A DATA FIRST_RESID 3 DATA SEQUENCE SIKQLTLYTA ELDRMLAFYT NMLGAQHVHE QADAFTIQLG VSQIQFRAAA DATA SEQUENCE DGTKPFYHIA INIAANHFQE GKAWLSGFGE LLTENDEDQA YFPFFNAYSC DATA SEQUENCE YVEDPSGNII ELISRQQAAP VLDKPFSADQ LLSIGEINIT TSDVEQAATR DATA SEQUENCE LKQAELPVKL DQIEPAGLNF IGDQDLFLLL GPPGRRWLFS ERVAVIYPLQ DATA SEQUENCE MELDNGVSLA ITETGELVIL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.549 174.600 -0.084 0.000 1.055 3 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 3 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 4 I N 2.374 122.889 120.570 -0.092 0.000 2.379 4 I HA 0.289 4.459 4.170 -0.001 0.000 0.290 4 I C 1.440 177.499 176.117 -0.097 0.000 1.063 4 I CA -0.374 60.868 61.300 -0.097 0.000 1.351 4 I CB 1.122 39.056 38.000 -0.111 0.000 1.410 4 I HN 0.902 nan 8.210 nan 0.000 0.505 5 K N 4.719 125.065 120.400 -0.090 0.000 2.067 5 K HA 0.064 4.384 4.320 -0.001 0.000 0.203 5 K C 0.616 177.153 176.600 -0.105 0.000 1.048 5 K CA 0.981 57.215 56.287 -0.087 0.000 0.954 5 K CB 0.422 32.878 32.500 -0.073 0.000 0.737 5 K HN 0.500 nan 8.250 nan 0.000 0.444 6 Q N 0.905 120.635 119.800 -0.116 0.000 2.285 6 Q HA 0.272 4.611 4.340 -0.001 0.000 0.269 6 Q C -2.056 173.841 176.000 -0.172 0.000 1.030 6 Q CA -0.695 55.022 55.803 -0.143 0.000 0.788 6 Q CB 2.031 30.695 28.738 -0.123 0.000 1.266 6 Q HN 0.179 nan 8.270 nan 0.000 0.438 7 L N 2.452 123.535 121.223 -0.234 0.000 2.356 7 L HA 0.565 4.905 4.340 -0.001 0.000 0.277 7 L C -1.044 175.592 176.870 -0.390 0.000 0.996 7 L CA 0.095 54.763 54.840 -0.287 0.000 0.822 7 L CB 2.169 44.041 42.059 -0.311 0.000 1.256 7 L HN 0.434 nan 8.230 nan 0.000 0.413 8 T N 6.415 120.747 114.554 -0.369 0.000 2.758 8 T HA 0.679 5.029 4.350 -0.001 0.000 0.285 8 T C -0.330 174.033 174.700 -0.562 0.000 0.981 8 T CA -0.264 61.563 62.100 -0.455 0.000 0.965 8 T CB 0.607 69.283 68.868 -0.320 0.000 0.927 8 T HN 0.440 nan 8.240 nan 0.000 0.448 9 L N 2.503 123.274 121.223 -0.755 0.000 2.309 9 L HA 0.655 4.994 4.340 -0.001 0.000 0.261 9 L C -1.131 175.410 176.870 -0.548 0.000 1.021 9 L CA -1.360 53.062 54.840 -0.696 0.000 0.823 9 L CB 1.733 43.257 42.059 -0.892 0.000 1.366 9 L HN 0.563 nan 8.230 nan 0.000 0.423 10 Y N -0.556 119.861 120.300 0.194 0.000 2.487 10 Y HA 0.623 5.173 4.550 -0.001 0.000 0.337 10 Y C 0.295 176.370 175.900 0.292 0.000 1.076 10 Y CA -0.557 57.679 58.100 0.226 0.000 1.115 10 Y CB 2.255 40.821 38.460 0.176 0.000 1.235 10 Y HN 0.401 nan 8.280 nan 0.000 0.468 11 T N 0.204 114.958 114.554 0.333 0.000 2.993 11 T HA 0.579 4.929 4.350 -0.001 0.000 0.312 11 T C -0.095 174.698 174.700 0.155 0.000 1.115 11 T CA -0.209 62.021 62.100 0.216 0.000 1.027 11 T CB 1.020 69.981 68.868 0.156 0.000 1.116 11 T HN 0.766 nan 8.240 nan 0.000 0.464 12 A N 3.023 125.901 122.820 0.096 0.000 2.251 12 A HA 0.329 4.649 4.320 -0.001 0.000 0.209 12 A C 0.822 178.444 177.584 0.063 0.000 1.187 12 A CA 0.236 52.318 52.037 0.075 0.000 0.823 12 A CB 0.096 19.125 19.000 0.048 0.000 0.846 12 A HN 0.693 nan 8.150 nan 0.000 0.486 13 E N -0.374 119.864 120.200 0.062 0.000 3.646 13 E HA 0.154 4.504 4.350 -0.001 0.000 0.211 13 E C 0.519 177.163 176.600 0.075 0.000 1.034 13 E CA -0.348 56.079 56.400 0.044 0.000 1.341 13 E CB 0.403 30.104 29.700 0.003 0.000 1.202 13 E HN 0.351 nan 8.360 nan 0.000 0.447 14 L N 1.166 122.461 121.223 0.120 0.000 2.013 14 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 14 L C 1.410 178.358 176.870 0.131 0.000 1.073 14 L CA 2.052 57.013 54.840 0.201 0.000 0.753 14 L CB 0.035 42.218 42.059 0.207 0.000 0.890 14 L HN 0.088 nan 8.230 nan 0.000 0.432 15 D N -0.833 119.604 120.400 0.061 0.000 2.097 15 D HA -0.163 4.476 4.640 -0.001 0.000 0.197 15 D C 2.342 178.628 176.300 -0.024 0.000 0.984 15 D CA 1.267 55.270 54.000 0.005 0.000 0.826 15 D CB -0.166 40.638 40.800 0.007 0.000 0.973 15 D HN 0.338 nan 8.370 nan 0.000 0.460 16 R N -0.134 120.363 120.500 -0.005 0.000 2.096 16 R HA -0.012 4.328 4.340 -0.001 0.000 0.235 16 R C 2.375 178.670 176.300 -0.009 0.000 1.127 16 R CA 0.878 56.970 56.100 -0.013 0.000 0.968 16 R CB -0.081 30.206 30.300 -0.022 0.000 0.861 16 R HN 0.182 nan 8.270 nan 0.000 0.440 17 M N 0.072 119.677 119.600 0.009 0.000 2.132 17 M HA -0.116 4.364 4.480 -0.001 0.000 0.263 17 M C 2.248 178.540 176.300 -0.014 0.000 1.065 17 M CA 1.124 56.479 55.300 0.091 0.000 1.122 17 M CB -0.696 32.029 32.600 0.209 0.000 1.365 17 M HN 0.164 nan 8.290 nan 0.000 0.411 18 L N 0.983 121.969 121.223 -0.396 0.000 2.012 18 L HA -0.125 4.214 4.340 -0.001 0.000 0.210 18 L C 2.532 179.202 176.870 -0.333 0.000 1.073 18 L CA 2.302 56.641 54.840 -0.835 0.000 0.748 18 L CB -1.003 40.692 42.059 -0.608 0.000 0.891 18 L HN 0.233 nan 8.230 nan 0.000 0.431 19 A N -1.072 121.656 122.820 -0.154 0.000 1.877 19 A HA -0.252 4.067 4.320 -0.001 0.000 0.216 19 A C 2.307 179.868 177.584 -0.038 0.000 1.186 19 A CA 1.773 53.766 52.037 -0.074 0.000 0.620 19 A CB -1.241 17.738 19.000 -0.034 0.000 0.822 19 A HN 0.557 nan 8.150 nan 0.000 0.443 20 F N -0.685 119.158 119.950 -0.178 0.000 2.069 20 F HA -0.248 4.279 4.527 -0.001 0.000 0.298 20 F C 2.136 177.750 175.800 -0.309 0.000 1.113 20 F CA 2.105 59.950 58.000 -0.259 0.000 1.214 20 F CB -0.338 38.431 39.000 -0.384 0.000 0.978 20 F HN 0.296 nan 8.300 nan 0.000 0.474 21 Y N 0.156 120.471 120.300 0.026 0.000 2.314 21 Y HA -0.113 4.437 4.550 -0.001 0.000 0.293 21 Y C 2.647 178.492 175.900 -0.092 0.000 1.129 21 Y CA 1.587 59.668 58.100 -0.032 0.000 1.201 21 Y CB -1.212 37.390 38.460 0.236 0.000 0.999 21 Y HN 0.007 nan 8.280 nan 0.000 0.541 22 T N -0.149 114.416 114.554 0.018 0.000 2.746 22 T HA -0.220 4.130 4.350 -0.001 0.000 0.267 22 T C 1.745 176.427 174.700 -0.031 0.000 1.039 22 T CA 1.731 63.827 62.100 -0.007 0.000 1.142 22 T CB -0.436 68.401 68.868 -0.052 0.000 0.866 22 T HN 0.341 nan 8.240 nan 0.000 0.444 23 N N 0.699 119.342 118.700 -0.096 0.000 2.188 23 N HA 0.003 4.743 4.740 -0.001 0.000 0.184 23 N C 1.854 177.310 175.510 -0.090 0.000 1.018 23 N CA 1.056 54.065 53.050 -0.068 0.000 0.858 23 N CB -0.246 38.200 38.487 -0.068 0.000 0.989 23 N HN 0.395 nan 8.380 nan 0.000 0.426 24 M N -0.552 118.785 119.600 -0.439 0.000 2.123 24 M HA -0.000 4.479 4.480 -0.001 0.000 0.263 24 M C 1.007 177.216 176.300 -0.151 0.000 1.069 24 M CA 1.433 56.206 55.300 -0.878 0.000 1.133 24 M CB 0.117 31.905 32.600 -1.353 0.000 1.356 24 M HN 0.191 nan 8.290 nan 0.000 0.415 25 L N -0.193 121.052 121.223 0.036 0.000 2.556 25 L HA 0.407 4.747 4.340 -0.001 0.000 0.226 25 L C 0.751 177.783 176.870 0.270 0.000 1.089 25 L CA 0.117 55.090 54.840 0.223 0.000 0.864 25 L CB 0.106 42.310 42.059 0.241 0.000 1.067 25 L HN 0.585 nan 8.230 nan 0.000 0.477 26 G N -0.210 108.674 108.800 0.139 0.000 2.692 26 G HA2 -0.089 3.871 3.960 -0.001 0.000 0.686 26 G HA3 -0.089 3.871 3.960 -0.001 0.000 0.686 26 G C 0.521 175.438 174.900 0.029 0.000 1.243 26 G CA -0.347 44.793 45.100 0.066 0.000 0.782 26 G HN 0.121 nan 8.290 nan 0.000 0.625 27 A N 0.776 123.591 122.820 -0.008 0.000 2.070 27 A HA -0.039 4.281 4.320 -0.001 0.000 0.220 27 A C 2.389 179.959 177.584 -0.024 0.000 1.159 27 A CA 2.328 54.361 52.037 -0.008 0.000 0.656 27 A CB -0.294 18.695 19.000 -0.018 0.000 0.800 27 A HN 1.432 nan 8.150 nan 0.000 0.453 28 Q N -0.909 118.820 119.800 -0.118 0.000 2.369 28 Q HA -0.160 4.180 4.340 -0.001 0.000 0.206 28 Q C 0.802 176.698 176.000 -0.172 0.000 0.963 28 Q CA 1.413 57.103 55.803 -0.188 0.000 0.894 28 Q CB -0.517 28.027 28.738 -0.324 0.000 0.965 28 Q HN 0.781 nan 8.270 nan 0.000 0.475 29 H N -0.102 118.996 119.070 0.047 0.000 2.622 29 H HA 0.372 4.927 4.556 -0.001 0.000 0.269 29 H C -0.075 175.310 175.328 0.095 0.000 0.977 29 H CA -0.039 56.042 56.048 0.054 0.000 1.179 29 H CB 1.099 30.888 29.762 0.045 0.000 1.458 29 H HN -0.028 nan 8.280 nan 0.000 0.531 30 V N 1.515 121.553 119.914 0.207 0.000 2.540 30 V HA 0.201 4.320 4.120 -0.001 0.000 0.302 30 V C -0.230 175.995 176.094 0.218 0.000 1.035 30 V CA -0.878 61.559 62.300 0.227 0.000 0.873 30 V CB 2.879 34.807 31.823 0.176 0.000 0.992 30 V HN 0.316 nan 8.190 nan 0.000 0.428 31 H N 3.730 122.899 119.070 0.166 0.000 2.727 31 H HA 0.402 4.958 4.556 -0.001 0.000 0.330 31 H C -0.686 174.744 175.328 0.171 0.000 0.986 31 H CA -0.359 55.762 56.048 0.123 0.000 1.251 31 H CB 1.722 31.534 29.762 0.083 0.000 1.493 31 H HN 0.866 nan 8.280 nan 0.000 0.515 32 E N 4.163 124.201 120.200 -0.270 0.000 2.331 32 E HA 0.201 4.550 4.350 -0.001 0.000 0.272 32 E C -0.947 175.578 176.600 -0.126 0.000 1.036 32 E CA -0.363 55.980 56.400 -0.095 0.000 0.864 32 E CB 1.009 30.640 29.700 -0.115 0.000 1.035 32 E HN 0.623 nan 8.360 nan 0.000 0.408 33 Q N 1.634 121.481 119.800 0.079 0.000 2.451 33 Q HA 0.455 4.795 4.340 -0.001 0.000 0.281 33 Q C 0.369 176.422 176.000 0.089 0.000 1.099 33 Q CA -0.292 55.571 55.803 0.100 0.000 0.806 33 Q CB 1.771 30.602 28.738 0.154 0.000 1.419 33 Q HN 0.674 nan 8.270 nan 0.000 0.427 34 A N 0.762 123.626 122.820 0.073 0.000 1.903 34 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 34 A C 0.494 178.127 177.584 0.081 0.000 1.191 34 A CA 2.195 54.270 52.037 0.064 0.000 0.638 34 A CB -0.118 18.914 19.000 0.055 0.000 0.823 34 A HN 0.718 nan 8.150 nan 0.000 0.451 35 D N -1.719 118.737 120.400 0.093 0.000 2.819 35 D HA 0.597 5.237 4.640 -0.001 0.000 0.326 35 D C -0.303 176.070 176.300 0.121 0.000 1.408 35 D CA 0.985 55.049 54.000 0.106 0.000 0.811 35 D CB 0.572 41.428 40.800 0.093 0.000 1.148 35 D HN 0.521 nan 8.370 nan 0.000 0.457 36 A N 0.195 123.103 122.820 0.147 0.000 2.567 36 A HA 0.688 5.007 4.320 -0.001 0.000 0.291 36 A C -1.748 175.989 177.584 0.255 0.000 1.048 36 A CA -0.966 51.150 52.037 0.132 0.000 0.661 36 A CB 1.019 20.040 19.000 0.035 0.000 1.288 36 A HN 0.086 nan 8.150 nan 0.000 0.424 37 F N -1.118 118.892 119.950 0.100 0.000 2.662 37 F HA 0.883 5.410 4.527 -0.001 0.000 0.312 37 F C -0.239 175.624 175.800 0.106 0.000 1.113 37 F CA -0.170 57.894 58.000 0.107 0.000 0.951 37 F CB 1.462 40.524 39.000 0.104 0.000 1.344 37 F HN 0.933 nan 8.300 nan 0.000 0.462 38 T N 0.641 115.332 114.554 0.227 0.000 2.887 38 T HA 0.816 5.165 4.350 -0.001 0.000 0.288 38 T C -0.635 174.188 174.700 0.205 0.000 1.021 38 T CA -0.674 61.462 62.100 0.060 0.000 1.000 38 T CB 1.700 70.584 68.868 0.027 0.000 1.034 38 T HN 1.082 nan 8.240 nan 0.000 0.467 39 I N -0.446 120.166 120.570 0.070 0.000 2.569 39 I HA 0.750 4.919 4.170 -0.001 0.000 0.296 39 I C -0.848 175.274 176.117 0.008 0.000 1.028 39 I CA -1.310 60.052 61.300 0.102 0.000 1.082 39 I CB 2.175 40.216 38.000 0.068 0.000 1.264 39 I HN 0.552 nan 8.210 nan 0.000 0.429 40 Q N 5.181 125.001 119.800 0.033 0.000 2.314 40 Q HA 0.582 4.921 4.340 -0.001 0.000 0.259 40 Q C -1.608 174.315 176.000 -0.128 0.000 0.951 40 Q CA -0.264 55.520 55.803 -0.032 0.000 0.909 40 Q CB 1.567 30.328 28.738 0.038 0.000 1.236 40 Q HN 0.803 nan 8.270 nan 0.000 0.444 41 L N 4.921 126.069 121.223 -0.124 0.000 2.387 41 L HA 0.574 4.913 4.340 -0.001 0.000 0.259 41 L C 0.998 177.790 176.870 -0.130 0.000 1.050 41 L CA -0.273 54.482 54.840 -0.141 0.000 0.922 41 L CB 0.422 42.424 42.059 -0.095 0.000 1.280 41 L HN 0.980 nan 8.230 nan 0.000 0.449 42 G N 1.899 110.605 108.800 -0.156 0.000 2.634 42 G HA2 -0.386 3.574 3.960 -0.001 0.000 0.318 42 G HA3 -0.386 3.574 3.960 -0.001 0.000 0.318 42 G C 0.835 175.685 174.900 -0.082 0.000 1.207 42 G CA 0.721 45.754 45.100 -0.111 0.000 0.987 42 G HN 0.714 nan 8.290 nan 0.000 0.547 43 V N -1.713 118.157 119.914 -0.073 0.000 3.573 43 V HA 0.558 4.678 4.120 -0.001 0.000 0.270 43 V C 0.871 176.920 176.094 -0.075 0.000 1.221 43 V CA 1.522 63.783 62.300 -0.065 0.000 1.163 43 V CB -0.054 31.733 31.823 -0.059 0.000 0.847 43 V HN 0.894 nan 8.190 nan 0.000 0.468 44 S N 0.904 116.552 115.700 -0.087 0.000 2.503 44 S HA 0.592 5.061 4.470 -0.001 0.000 0.301 44 S C -0.733 173.801 174.600 -0.111 0.000 1.087 44 S CA -0.483 57.656 58.200 -0.101 0.000 1.042 44 S CB 2.058 65.192 63.200 -0.109 0.000 1.043 44 S HN 0.662 nan 8.310 nan 0.000 0.489 45 Q N 2.382 122.106 119.800 -0.126 0.000 2.337 45 Q HA 0.595 4.935 4.340 -0.001 0.000 0.266 45 Q C -1.632 174.239 176.000 -0.215 0.000 1.023 45 Q CA -0.588 55.130 55.803 -0.141 0.000 0.829 45 Q CB 1.036 29.705 28.738 -0.115 0.000 1.306 45 Q HN 0.676 nan 8.270 nan 0.000 0.449 46 I N 3.269 123.673 120.570 -0.276 0.000 2.378 46 I HA 0.257 4.427 4.170 -0.001 0.000 0.291 46 I C -0.387 175.415 176.117 -0.524 0.000 0.992 46 I CA -0.631 60.390 61.300 -0.466 0.000 1.154 46 I CB 1.970 39.595 38.000 -0.625 0.000 1.315 46 I HN 0.574 nan 8.210 nan 0.000 0.448 47 Q N 6.355 125.828 119.800 -0.545 0.000 2.303 47 Q HA 0.419 4.759 4.340 -0.001 0.000 0.257 47 Q C -1.594 173.969 176.000 -0.729 0.000 0.941 47 Q CA -0.543 54.955 55.803 -0.508 0.000 0.931 47 Q CB 1.021 29.560 28.738 -0.333 0.000 1.215 47 Q HN 0.466 nan 8.270 nan 0.000 0.437 48 F N 3.252 122.795 119.950 -0.677 0.000 2.411 48 F HA 0.446 4.972 4.527 -0.001 0.000 0.350 48 F C 0.479 176.008 175.800 -0.452 0.000 1.114 48 F CA -0.443 57.176 58.000 -0.635 0.000 1.135 48 F CB 1.094 39.593 39.000 -0.835 0.000 1.120 48 F HN 0.371 nan 8.300 nan 0.000 0.495 49 R N 1.817 122.197 120.500 -0.200 0.000 2.778 49 R HA 0.714 5.054 4.340 -0.001 0.000 0.277 49 R C -0.592 175.786 176.300 0.130 0.000 0.977 49 R CA -1.335 54.714 56.100 -0.086 0.000 0.950 49 R CB 1.670 31.826 30.300 -0.239 0.000 1.165 49 R HN 0.710 nan 8.270 nan 0.000 0.474 50 A N 1.602 124.531 122.820 0.183 0.000 2.567 50 A HA 0.345 4.665 4.320 -0.001 0.000 0.240 50 A C 0.263 178.027 177.584 0.300 0.000 1.053 50 A CA 0.132 52.294 52.037 0.210 0.000 0.755 50 A CB 0.023 19.118 19.000 0.157 0.000 0.978 50 A HN 0.777 nan 8.150 nan 0.000 0.507 51 A N 2.338 125.309 122.820 0.250 0.000 2.304 51 A HA 0.645 4.964 4.320 -0.001 0.000 0.271 51 A C 0.924 178.571 177.584 0.106 0.000 1.091 51 A CA 0.061 52.221 52.037 0.205 0.000 0.812 51 A CB -0.005 19.088 19.000 0.155 0.000 1.056 51 A HN 2.300 nan 8.150 nan 0.000 0.489 52 A N 1.498 124.342 122.820 0.041 0.000 2.531 52 A HA 0.359 4.678 4.320 -0.001 0.000 0.236 52 A C -0.010 177.601 177.584 0.045 0.000 1.062 52 A CA -0.216 51.838 52.037 0.029 0.000 0.760 52 A CB -0.296 18.704 19.000 0.000 0.000 0.995 52 A HN 0.810 nan 8.150 nan 0.000 0.501 53 D N 0.891 121.317 120.400 0.043 0.000 2.506 53 D HA 0.339 4.979 4.640 -0.001 0.000 0.234 53 D C 1.404 177.730 176.300 0.043 0.000 1.143 53 D CA 2.037 56.062 54.000 0.042 0.000 0.871 53 D CB 0.400 41.221 40.800 0.036 0.000 1.190 53 D HN 1.184 nan 8.370 nan 0.000 0.459 54 G N 1.107 109.935 108.800 0.046 0.000 2.159 54 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.256 54 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.256 54 G C 0.460 175.401 174.900 0.068 0.000 0.977 54 G CA 0.752 45.882 45.100 0.049 0.000 0.652 54 G HN 0.873 nan 8.290 nan 0.000 0.531 55 T N -2.747 111.852 114.554 0.074 0.000 2.924 55 T HA 0.751 5.100 4.350 -0.001 0.000 0.291 55 T C -0.450 174.287 174.700 0.062 0.000 1.045 55 T CA -0.694 61.470 62.100 0.107 0.000 1.015 55 T CB 2.383 71.330 68.868 0.131 0.000 1.103 55 T HN 0.186 nan 8.240 nan 0.000 0.496 56 K N 2.291 122.714 120.400 0.039 0.000 2.920 56 K HA 0.322 4.642 4.320 -0.001 0.000 0.175 56 K C -2.891 173.550 176.600 -0.265 0.000 1.099 56 K CA -1.518 54.750 56.287 -0.032 0.000 0.939 56 K CB 1.311 33.834 32.500 0.040 0.000 1.148 56 K HN 0.442 nan 8.250 nan 0.000 0.613 57 P HA 0.059 nan 4.420 nan 0.000 0.269 57 P C -0.764 176.223 177.300 -0.521 0.000 1.209 57 P CA -0.018 62.316 63.100 -1.276 0.000 0.776 57 P CB 0.293 31.657 31.700 -0.560 0.000 0.876 58 F N 0.296 119.755 119.950 -0.819 0.000 2.686 58 F HA 0.755 5.282 4.527 -0.001 0.000 0.311 58 F C -1.820 173.679 175.800 -0.501 0.000 1.128 58 F CA -1.185 56.620 58.000 -0.326 0.000 0.946 58 F CB 1.016 39.966 39.000 -0.083 0.000 1.336 58 F HN 0.249 nan 8.300 nan 0.000 0.457 59 Y N -0.796 119.572 120.300 0.113 0.000 2.655 59 Y HA 0.458 5.008 4.550 -0.001 0.000 0.336 59 Y C -1.297 174.635 175.900 0.054 0.000 1.154 59 Y CA -1.203 56.889 58.100 -0.013 0.000 1.055 59 Y CB 1.358 39.832 38.460 0.024 0.000 1.295 59 Y HN 0.902 nan 8.280 nan 0.000 0.465 60 H N 1.727 120.725 119.070 -0.121 0.000 2.541 60 H HA 0.676 5.232 4.556 -0.001 0.000 0.316 60 H C -1.618 173.652 175.328 -0.097 0.000 1.043 60 H CA -1.009 54.876 56.048 -0.272 0.000 1.232 60 H CB 0.280 29.495 29.762 -0.912 0.000 1.406 60 H HN 0.539 nan 8.280 nan 0.000 0.469 61 I N 4.495 124.921 120.570 -0.240 0.000 2.418 61 I HA 0.547 4.717 4.170 -0.001 0.000 0.287 61 I C -0.329 175.625 176.117 -0.272 0.000 1.008 61 I CA -0.879 60.277 61.300 -0.240 0.000 1.104 61 I CB 1.855 39.833 38.000 -0.037 0.000 1.264 61 I HN 0.680 nan 8.210 nan 0.000 0.438 62 A N 7.445 130.073 122.820 -0.320 0.000 2.324 62 A HA 0.886 5.206 4.320 -0.001 0.000 0.330 62 A C -0.621 176.901 177.584 -0.103 0.000 1.165 62 A CA -0.503 51.419 52.037 -0.192 0.000 0.813 62 A CB 0.768 19.635 19.000 -0.222 0.000 1.197 62 A HN 0.690 nan 8.150 nan 0.000 0.484 63 I N 2.540 123.089 120.570 -0.035 0.000 2.389 63 I HA 0.204 4.373 4.170 -0.001 0.000 0.288 63 I C -0.379 175.748 176.117 0.016 0.000 0.999 63 I CA -0.840 60.459 61.300 -0.002 0.000 1.129 63 I CB 1.607 39.641 38.000 0.057 0.000 1.288 63 I HN 0.563 nan 8.210 nan 0.000 0.444 64 N N 7.243 125.943 118.700 -0.000 0.000 2.454 64 N HA 0.331 5.070 4.740 -0.001 0.000 0.260 64 N C -0.485 175.064 175.510 0.065 0.000 1.218 64 N CA 0.301 53.364 53.050 0.021 0.000 0.904 64 N CB 1.022 39.508 38.487 -0.002 0.000 1.065 64 N HN 0.562 nan 8.380 nan 0.000 0.462 65 I N -1.943 118.690 120.570 0.105 0.000 3.108 65 I HA 0.723 4.893 4.170 -0.001 0.000 0.312 65 I C -0.028 176.173 176.117 0.141 0.000 1.095 65 I CA -1.434 59.964 61.300 0.164 0.000 1.000 65 I CB 1.657 39.792 38.000 0.226 0.000 1.229 65 I HN 0.296 nan 8.210 nan 0.000 0.454 66 A N 1.796 124.714 122.820 0.163 0.000 2.483 66 A HA 0.515 4.834 4.320 -0.001 0.000 0.238 66 A C 1.435 179.060 177.584 0.067 0.000 1.070 66 A CA 0.360 52.444 52.037 0.078 0.000 0.770 66 A CB 0.312 19.320 19.000 0.013 0.000 1.008 66 A HN 1.206 nan 8.150 nan 0.000 0.497 67 A N 1.898 124.738 122.820 0.033 0.000 1.958 67 A HA -0.220 4.100 4.320 -0.001 0.000 0.221 67 A C 1.635 179.241 177.584 0.037 0.000 1.178 67 A CA 2.060 54.129 52.037 0.053 0.000 0.642 67 A CB -0.637 18.383 19.000 0.033 0.000 0.816 67 A HN 1.043 nan 8.150 nan 0.000 0.453 68 N N -1.464 117.195 118.700 -0.070 0.000 2.270 68 N HA 0.001 4.740 4.740 -0.001 0.000 0.198 68 N C 0.265 175.765 175.510 -0.016 0.000 1.117 68 N CA 0.421 53.417 53.050 -0.090 0.000 0.845 68 N CB -0.545 37.830 38.487 -0.187 0.000 0.980 68 N HN 0.740 nan 8.380 nan 0.000 0.486 69 H N -0.871 118.240 119.070 0.069 0.000 2.475 69 H HA 0.184 4.740 4.556 -0.001 0.000 0.276 69 H C 0.234 175.516 175.328 -0.076 0.000 1.126 69 H CA -0.594 55.461 56.048 0.011 0.000 1.023 69 H CB 0.209 30.013 29.762 0.071 0.000 1.669 69 H HN 0.037 nan 8.280 nan 0.000 0.573 70 F N 1.617 121.561 119.950 -0.010 0.000 2.102 70 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 70 F C 2.151 177.885 175.800 -0.110 0.000 1.105 70 F CA 1.468 59.426 58.000 -0.070 0.000 1.239 70 F CB 0.235 39.203 39.000 -0.054 0.000 0.991 70 F HN 0.144 nan 8.300 nan 0.000 0.474 71 Q N 0.574 120.272 119.800 -0.171 0.000 2.119 71 Q HA -0.185 4.155 4.340 -0.001 0.000 0.201 71 Q C 2.162 177.996 176.000 -0.277 0.000 0.972 71 Q CA 1.748 57.395 55.803 -0.260 0.000 0.847 71 Q CB -0.521 28.171 28.738 -0.078 0.000 0.903 71 Q HN 0.612 nan 8.270 nan 0.000 0.433 72 E N -0.222 119.836 120.200 -0.237 0.000 2.072 72 E HA -0.121 4.229 4.350 -0.001 0.000 0.191 72 E C 2.001 178.324 176.600 -0.462 0.000 0.985 72 E CA 0.919 57.167 56.400 -0.252 0.000 0.801 72 E CB -0.193 29.373 29.700 -0.223 0.000 0.750 72 E HN 0.451 nan 8.360 nan 0.000 0.452 73 G N 1.694 109.981 108.800 -0.855 0.000 2.418 73 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 73 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 73 G C 1.502 176.174 174.900 -0.380 0.000 1.158 73 G CA 0.920 45.383 45.100 -1.061 0.000 0.771 73 G HN 0.128 nan 8.290 nan 0.000 0.545 74 K N 0.544 120.636 120.400 -0.512 0.000 2.026 74 K HA 0.060 4.380 4.320 -0.001 0.000 0.208 74 K C 2.809 179.317 176.600 -0.153 0.000 1.048 74 K CA 1.257 57.310 56.287 -0.390 0.000 0.929 74 K CB -0.342 31.775 32.500 -0.637 0.000 0.713 74 K HN 0.184 nan 8.250 nan 0.000 0.439 75 A N 0.719 123.460 122.820 -0.132 0.000 1.883 75 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 75 A C 1.953 179.563 177.584 0.043 0.000 1.186 75 A CA 1.638 53.650 52.037 -0.041 0.000 0.624 75 A CB -1.182 17.800 19.000 -0.031 0.000 0.822 75 A HN 0.756 nan 8.150 nan 0.000 0.444 76 W N 0.201 121.465 121.300 -0.059 0.000 2.355 76 W HA -0.144 4.515 4.660 -0.001 0.000 0.309 76 W C 1.696 178.331 176.519 0.194 0.000 1.206 76 W CA 1.766 59.175 57.345 0.107 0.000 1.284 76 W CB -0.410 29.233 29.460 0.305 0.000 1.145 76 W HN 0.272 nan 8.180 nan 0.000 0.502 77 L N 1.527 122.847 121.223 0.162 0.000 2.046 77 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 77 L C 2.838 179.693 176.870 -0.025 0.000 1.077 77 L CA 2.696 57.549 54.840 0.021 0.000 0.747 77 L CB -1.302 40.836 42.059 0.132 0.000 0.896 77 L HN 0.184 nan 8.230 nan 0.000 0.432 78 S N -1.424 114.245 115.700 -0.050 0.000 2.500 78 S HA -0.068 4.402 4.470 -0.001 0.000 0.239 78 S C 1.972 176.461 174.600 -0.184 0.000 0.989 78 S CA 0.646 58.804 58.200 -0.069 0.000 0.951 78 S CB -1.164 62.008 63.200 -0.047 0.000 0.759 78 S HN 0.478 nan 8.310 nan 0.000 0.523 79 G N -0.106 108.463 108.800 -0.385 0.000 2.534 79 G HA2 0.109 4.068 3.960 -0.001 0.000 0.217 79 G HA3 0.109 4.068 3.960 -0.001 0.000 0.217 79 G C 0.720 175.096 174.900 -0.874 0.000 1.128 79 G CA 0.279 44.964 45.100 -0.691 0.000 0.784 79 G HN 0.623 nan 8.290 nan 0.000 0.542 80 F N 0.192 119.981 119.950 -0.269 0.000 2.678 80 F HA 0.471 4.998 4.527 -0.001 0.000 0.305 80 F C 1.221 177.010 175.800 -0.020 0.000 1.090 80 F CA 0.119 57.979 58.000 -0.233 0.000 1.272 80 F CB 1.101 39.824 39.000 -0.461 0.000 1.060 80 F HN 0.233 nan 8.300 nan 0.000 0.576 81 G N -0.138 108.714 108.800 0.086 0.000 2.355 81 G HA2 0.300 4.260 3.960 -0.001 0.000 0.296 81 G HA3 0.300 4.260 3.960 -0.001 0.000 0.296 81 G C -1.784 173.149 174.900 0.054 0.000 1.507 81 G CA -1.033 44.123 45.100 0.094 0.000 0.823 81 G HN -0.153 nan 8.290 nan 0.000 0.569 82 E N 0.291 120.521 120.200 0.050 0.000 2.417 82 E HA 0.293 4.643 4.350 -0.001 0.000 0.261 82 E C 0.733 177.385 176.600 0.088 0.000 1.000 82 E CA -0.188 56.243 56.400 0.051 0.000 0.919 82 E CB 0.340 30.067 29.700 0.045 0.000 0.955 82 E HN 0.405 nan 8.360 nan 0.000 0.455 83 L N 5.302 126.582 121.223 0.095 0.000 2.540 83 L HA -0.013 4.327 4.340 -0.001 0.000 0.276 83 L C 0.371 177.355 176.870 0.191 0.000 1.212 83 L CA -0.008 54.921 54.840 0.148 0.000 0.893 83 L CB 0.000 42.144 42.059 0.141 0.000 1.138 83 L HN 0.510 nan 8.230 nan 0.000 0.491 84 L N 2.926 124.308 121.223 0.264 0.000 2.452 84 L HA 0.249 4.588 4.340 -0.001 0.000 0.267 84 L C 0.629 177.770 176.870 0.452 0.000 1.188 84 L CA -0.088 54.942 54.840 0.316 0.000 0.821 84 L CB 0.772 43.046 42.059 0.359 0.000 1.102 84 L HN 0.691 nan 8.230 nan 0.000 0.470 85 T N -1.086 113.644 114.554 0.293 0.000 2.907 85 T HA 0.627 4.977 4.350 -0.001 0.000 0.292 85 T C -0.800 173.730 174.700 -0.283 0.000 1.043 85 T CA -0.866 61.332 62.100 0.162 0.000 1.003 85 T CB 2.540 71.458 68.868 0.084 0.000 1.084 85 T HN 0.531 nan 8.240 nan 0.000 0.483 86 E N 1.302 121.104 120.200 -0.663 0.000 2.260 86 E HA 0.464 4.814 4.350 -0.001 0.000 0.266 86 E C -0.276 176.108 176.600 -0.360 0.000 0.887 86 E CA -0.307 55.644 56.400 -0.749 0.000 0.777 86 E CB 0.955 29.771 29.700 -1.474 0.000 1.205 86 E HN 0.723 nan 8.360 nan 0.000 0.414 87 N N 4.328 122.903 118.700 -0.208 0.000 2.735 87 N HA -0.200 4.539 4.740 -0.001 0.000 0.248 87 N C -0.840 174.634 175.510 -0.059 0.000 1.083 87 N CA 1.429 54.416 53.050 -0.106 0.000 0.703 87 N CB -0.960 37.475 38.487 -0.087 0.000 1.005 87 N HN 0.770 nan 8.380 nan 0.000 0.550 88 D N -2.451 117.917 120.400 -0.053 0.000 3.028 88 D HA -0.195 4.444 4.640 -0.001 0.000 0.207 88 D C -0.654 175.665 176.300 0.031 0.000 1.100 88 D CA 1.383 55.380 54.000 -0.006 0.000 0.995 88 D CB -0.801 40.000 40.800 0.002 0.000 1.108 88 D HN 0.622 nan 8.370 nan 0.000 0.421 89 E N 0.995 121.216 120.200 0.034 0.000 2.175 89 E HA 0.227 4.577 4.350 -0.001 0.000 0.278 89 E C 0.838 177.587 176.600 0.248 0.000 0.969 89 E CA -0.303 56.170 56.400 0.123 0.000 0.796 89 E CB 1.188 30.965 29.700 0.128 0.000 1.104 89 E HN 0.185 nan 8.360 nan 0.000 0.395 90 D N 1.513 122.077 120.400 0.272 0.000 2.358 90 D HA -0.049 4.591 4.640 -0.001 0.000 0.224 90 D C 0.186 176.731 176.300 0.409 0.000 1.123 90 D CA 0.020 54.228 54.000 0.347 0.000 0.833 90 D CB 0.230 41.162 40.800 0.220 0.000 0.946 90 D HN 0.458 nan 8.370 nan 0.000 0.505 91 Q N -1.697 118.377 119.800 0.458 0.000 2.575 91 Q HA 0.711 5.051 4.340 -0.001 0.000 0.290 91 Q C -1.951 174.310 176.000 0.435 0.000 0.963 91 Q CA -1.413 54.665 55.803 0.458 0.000 0.783 91 Q CB 1.528 30.576 28.738 0.517 0.000 1.467 91 Q HN -0.013 nan 8.270 nan 0.000 0.402 92 A N 0.851 123.830 122.820 0.265 0.000 2.435 92 A HA 0.694 5.013 4.320 -0.001 0.000 0.304 92 A C -2.213 175.202 177.584 -0.282 0.000 1.064 92 A CA -0.595 51.441 52.037 -0.002 0.000 0.727 92 A CB 1.556 20.471 19.000 -0.141 0.000 1.284 92 A HN 0.667 nan 8.150 nan 0.000 0.415 93 Y N 0.975 120.974 120.300 -0.502 0.000 2.335 93 Y HA 0.680 5.230 4.550 -0.001 0.000 0.338 93 Y C -1.606 173.929 175.900 -0.608 0.000 0.977 93 Y CA -1.273 56.435 58.100 -0.653 0.000 1.114 93 Y CB 1.220 39.336 38.460 -0.572 0.000 1.182 93 Y HN 0.486 nan 8.280 nan 0.000 0.463 94 F N 8.695 128.081 119.950 -0.941 0.000 2.325 94 F HA 0.369 4.896 4.527 -0.001 0.000 0.369 94 F C -1.749 173.531 175.800 -0.867 0.000 1.095 94 F CA -2.086 55.561 58.000 -0.588 0.000 1.082 94 F CB 1.396 40.311 39.000 -0.141 0.000 1.289 94 F HN 0.482 nan 8.300 nan 0.000 0.462 95 P HA -0.225 nan 4.420 nan 0.000 0.216 95 P C 1.819 179.045 177.300 -0.124 0.000 1.150 95 P CA 1.227 64.202 63.100 -0.209 0.000 0.837 95 P CB 0.062 31.794 31.700 0.053 0.000 0.786 96 F N -0.655 119.125 119.950 -0.284 0.000 2.171 96 F HA -0.097 4.429 4.527 -0.001 0.000 0.300 96 F C 1.542 177.011 175.800 -0.551 0.000 1.090 96 F CA 1.437 59.176 58.000 -0.435 0.000 1.293 96 F CB -0.473 38.162 39.000 -0.608 0.000 1.013 96 F HN -0.234 nan 8.300 nan 0.000 0.486 97 F N 0.020 119.822 119.950 -0.247 0.000 2.727 97 F HA 0.179 4.705 4.527 -0.001 0.000 0.302 97 F C 0.937 176.595 175.800 -0.238 0.000 1.097 97 F CA 0.070 57.865 58.000 -0.342 0.000 1.330 97 F CB -1.294 37.505 39.000 -0.334 0.000 1.084 97 F HN -0.078 nan 8.300 nan 0.000 0.578 98 N N 1.314 119.935 118.700 -0.133 0.000 2.669 98 N HA -0.203 4.537 4.740 -0.001 0.000 0.266 98 N C -0.810 174.686 175.510 -0.025 0.000 1.024 98 N CA 0.722 53.728 53.050 -0.073 0.000 0.766 98 N CB -0.770 37.745 38.487 0.047 0.000 0.898 98 N HN 0.379 nan 8.380 nan 0.000 0.548 99 A N 1.342 124.037 122.820 -0.208 0.000 2.515 99 A HA 0.654 4.974 4.320 -0.001 0.000 0.298 99 A C -1.252 176.170 177.584 -0.269 0.000 1.059 99 A CA -0.629 51.367 52.037 -0.070 0.000 0.698 99 A CB 1.000 20.029 19.000 0.049 0.000 1.289 99 A HN 0.249 nan 8.150 nan 0.000 0.404 100 Y N 0.820 121.031 120.300 -0.147 0.000 2.323 100 Y HA 0.602 5.151 4.550 -0.001 0.000 0.331 100 Y C 0.765 176.381 175.900 -0.473 0.000 1.092 100 Y CA 0.242 58.017 58.100 -0.540 0.000 1.150 100 Y CB 2.150 39.813 38.460 -1.328 0.000 1.200 100 Y HN 0.591 nan 8.280 nan 0.000 0.472 101 S N 1.952 117.581 115.700 -0.118 0.000 2.548 101 S HA 0.730 5.200 4.470 -0.001 0.000 0.286 101 S C -1.054 173.684 174.600 0.231 0.000 1.098 101 S CA -0.818 57.456 58.200 0.124 0.000 0.930 101 S CB 1.076 64.375 63.200 0.165 0.000 1.070 101 S HN 0.822 nan 8.310 nan 0.000 0.480 102 C N 0.947 120.280 119.300 0.054 0.000 3.080 102 C HA 0.959 5.419 4.460 -0.001 0.000 0.307 102 C C -1.860 172.919 174.990 -0.351 0.000 1.311 102 C CA -0.916 58.104 59.018 0.003 0.000 1.533 102 C CB -0.010 27.787 27.740 0.096 0.000 1.970 102 C HN 0.813 nan 8.230 nan 0.000 0.467 103 Y N -0.380 119.914 120.300 -0.011 0.000 2.534 103 Y HA 0.821 5.370 4.550 -0.001 0.000 0.345 103 Y C -0.121 175.837 175.900 0.097 0.000 1.031 103 Y CA -0.895 57.223 58.100 0.029 0.000 1.022 103 Y CB 1.906 40.327 38.460 -0.065 0.000 1.292 103 Y HN 0.833 nan 8.280 nan 0.000 0.459 104 V N 1.440 121.522 119.914 0.279 0.000 3.147 104 V HA 0.458 4.578 4.120 -0.001 0.000 0.306 104 V C -1.332 174.872 176.094 0.185 0.000 1.209 104 V CA -0.782 61.646 62.300 0.214 0.000 1.023 104 V CB 2.478 34.415 31.823 0.190 0.000 1.059 104 V HN 0.848 nan 8.190 nan 0.000 0.435 105 E N 2.668 122.933 120.200 0.108 0.000 2.249 105 E HA 0.381 4.731 4.350 -0.001 0.000 0.280 105 E C -1.213 175.312 176.600 -0.125 0.000 1.016 105 E CA -0.555 55.861 56.400 0.026 0.000 0.830 105 E CB 1.404 31.099 29.700 -0.008 0.000 1.081 105 E HN 0.821 nan 8.360 nan 0.000 0.395 106 D N 2.283 122.539 120.400 -0.240 0.000 2.506 106 D HA 0.140 4.779 4.640 -0.001 0.000 0.272 106 D C -2.008 173.967 176.300 -0.543 0.000 1.214 106 D CA -2.046 51.503 54.000 -0.752 0.000 1.067 106 D CB 0.016 40.365 40.800 -0.750 0.000 1.117 106 D HN 0.016 nan 8.370 nan 0.000 0.578 107 P HA -0.010 nan 4.420 nan 0.000 0.223 107 P C 0.723 177.916 177.300 -0.178 0.000 1.144 107 P CA 1.035 63.939 63.100 -0.326 0.000 0.783 107 P CB 0.152 31.686 31.700 -0.276 0.000 0.771 108 S N -1.998 113.614 115.700 -0.148 0.000 2.575 108 S HA 0.297 4.766 4.470 -0.001 0.000 0.215 108 S C 1.537 176.122 174.600 -0.025 0.000 0.966 108 S CA 0.566 58.739 58.200 -0.046 0.000 0.911 108 S CB -0.430 62.779 63.200 0.015 0.000 0.780 108 S HN 0.312 nan 8.310 nan 0.000 0.514 109 G N 2.398 111.155 108.800 -0.073 0.000 2.143 109 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.249 109 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.249 109 G C -0.197 174.710 174.900 0.011 0.000 0.981 109 G CA -0.439 44.601 45.100 -0.099 0.000 0.665 109 G HN 0.444 nan 8.290 nan 0.000 0.528 110 N N 0.121 118.907 118.700 0.144 0.000 2.454 110 N HA 0.229 4.969 4.740 -0.001 0.000 0.254 110 N C 0.636 176.285 175.510 0.232 0.000 1.228 110 N CA 0.353 53.579 53.050 0.294 0.000 0.900 110 N CB 0.596 39.288 38.487 0.342 0.000 1.089 110 N HN 0.340 nan 8.380 nan 0.000 0.449 111 I N 3.318 124.064 120.570 0.293 0.000 2.281 111 I HA 0.153 4.322 4.170 -0.001 0.000 0.293 111 I C 0.025 176.379 176.117 0.394 0.000 1.085 111 I CA -0.314 61.172 61.300 0.310 0.000 1.257 111 I CB 0.353 38.495 38.000 0.237 0.000 1.430 111 I HN 0.159 nan 8.210 nan 0.000 0.489 112 I N 6.491 127.252 120.570 0.319 0.000 2.307 112 I HA 0.275 4.444 4.170 -0.001 0.000 0.289 112 I C 0.304 176.544 176.117 0.207 0.000 1.021 112 I CA -0.189 61.270 61.300 0.264 0.000 1.224 112 I CB 1.019 39.190 38.000 0.283 0.000 1.376 112 I HN 0.646 nan 8.210 nan 0.000 0.470 113 E N 7.153 127.412 120.200 0.099 0.000 2.191 113 E HA 0.560 4.910 4.350 -0.001 0.000 0.274 113 E C -1.475 175.077 176.600 -0.080 0.000 0.948 113 E CA -0.693 55.606 56.400 -0.169 0.000 0.802 113 E CB 1.784 31.358 29.700 -0.209 0.000 1.137 113 E HN 0.483 nan 8.360 nan 0.000 0.397 114 L N 5.732 126.902 121.223 -0.088 0.000 2.282 114 L HA 0.512 4.851 4.340 -0.001 0.000 0.288 114 L C -0.142 176.765 176.870 0.061 0.000 1.033 114 L CA -0.765 54.100 54.840 0.041 0.000 0.807 114 L CB 1.313 43.428 42.059 0.094 0.000 1.209 114 L HN 0.600 nan 8.230 nan 0.000 0.423 115 I N 2.483 123.094 120.570 0.068 0.000 2.418 115 I HA 0.280 4.450 4.170 -0.001 0.000 0.287 115 I C -0.291 175.901 176.117 0.125 0.000 1.008 115 I CA -0.013 61.335 61.300 0.080 0.000 1.104 115 I CB 1.824 39.813 38.000 -0.019 0.000 1.264 115 I HN 0.532 nan 8.210 nan 0.000 0.438 116 S N 7.873 123.684 115.700 0.185 0.000 2.488 116 S HA 0.471 4.940 4.470 -0.001 0.000 0.310 116 S C -0.221 174.465 174.600 0.143 0.000 1.093 116 S CA -0.747 57.569 58.200 0.194 0.000 1.129 116 S CB 0.132 63.523 63.200 0.318 0.000 0.989 116 S HN 0.643 nan 8.310 nan 0.000 0.479 117 R N 3.446 124.006 120.500 0.100 0.000 2.248 117 R HA 0.203 4.542 4.340 -0.001 0.000 0.328 117 R C 1.009 177.370 176.300 0.102 0.000 1.067 117 R CA -0.593 55.559 56.100 0.087 0.000 0.924 117 R CB 0.505 30.842 30.300 0.062 0.000 1.013 117 R HN 0.600 nan 8.270 nan 0.000 0.454 118 Q N 1.605 121.482 119.800 0.128 0.000 2.224 118 Q HA -0.153 4.186 4.340 -0.001 0.000 0.203 118 Q C 0.871 176.924 176.000 0.087 0.000 0.970 118 Q CA 1.634 57.520 55.803 0.138 0.000 0.865 118 Q CB 0.318 29.174 28.738 0.197 0.000 0.922 118 Q HN 0.654 nan 8.270 nan 0.000 0.445 119 Q N -1.884 117.958 119.800 0.070 0.000 2.211 119 Q HA 0.303 4.642 4.340 -0.001 0.000 0.242 119 Q C 0.550 176.573 176.000 0.038 0.000 0.825 119 Q CA 0.331 56.162 55.803 0.047 0.000 0.951 119 Q CB 1.057 29.819 28.738 0.039 0.000 1.130 119 Q HN 0.163 nan 8.270 nan 0.000 0.496 120 A N 0.477 123.324 122.820 0.047 0.000 2.545 120 A HA 0.657 4.976 4.320 -0.001 0.000 0.277 120 A C 0.239 177.844 177.584 0.034 0.000 1.301 120 A CA 0.086 52.148 52.037 0.042 0.000 0.935 120 A CB 0.275 19.313 19.000 0.063 0.000 1.093 120 A HN 0.183 nan 8.150 nan 0.000 0.519 121 A N 0.595 123.436 122.820 0.034 0.000 2.515 121 A HA 0.815 5.134 4.320 -0.001 0.000 0.296 121 A C -3.073 174.519 177.584 0.014 0.000 1.094 121 A CA -1.663 50.390 52.037 0.026 0.000 0.718 121 A CB 1.057 20.082 19.000 0.042 0.000 1.307 121 A HN 0.122 nan 8.150 nan 0.000 0.408 122 P HA 0.339 nan 4.420 nan 0.000 0.274 122 P C -0.642 176.641 177.300 -0.029 0.000 1.231 122 P CA -0.106 62.989 63.100 -0.009 0.000 0.790 122 P CB 0.876 32.570 31.700 -0.011 0.000 0.951 123 V N 3.612 123.502 119.914 -0.040 0.000 2.385 123 V HA 0.172 4.292 4.120 -0.001 0.000 0.269 123 V C 0.550 176.591 176.094 -0.090 0.000 1.043 123 V CA -0.295 61.957 62.300 -0.081 0.000 0.906 123 V CB 0.320 32.109 31.823 -0.057 0.000 0.995 123 V HN 0.343 nan 8.190 nan 0.000 0.467 124 L N 4.497 125.624 121.223 -0.160 0.000 2.276 124 L HA 0.432 4.772 4.340 -0.001 0.000 0.286 124 L C 0.254 177.092 176.870 -0.053 0.000 1.024 124 L CA -0.427 54.366 54.840 -0.078 0.000 0.826 124 L CB 1.297 43.353 42.059 -0.005 0.000 1.211 124 L HN 0.517 nan 8.230 nan 0.000 0.422 125 D N 3.696 124.098 120.400 0.004 0.000 2.608 125 D HA 0.098 4.738 4.640 -0.001 0.000 0.224 125 D C -0.542 175.811 176.300 0.088 0.000 1.123 125 D CA 0.337 54.362 54.000 0.042 0.000 1.030 125 D CB 0.148 40.961 40.800 0.021 0.000 1.093 125 D HN 0.252 nan 8.370 nan 0.000 0.497 126 K N 2.227 122.736 120.400 0.182 0.000 2.610 126 K HA 0.361 4.680 4.320 -0.001 0.000 0.267 126 K C -3.230 173.483 176.600 0.189 0.000 0.943 126 K CA -1.132 55.243 56.287 0.148 0.000 0.862 126 K CB 1.052 33.608 32.500 0.094 0.000 1.376 126 K HN -0.023 nan 8.250 nan 0.000 0.412 127 P HA 0.256 nan 4.420 nan 0.000 0.269 127 P C -0.591 176.596 177.300 -0.189 0.000 1.215 127 P CA -0.351 62.682 63.100 -0.112 0.000 0.780 127 P CB 0.167 31.831 31.700 -0.060 0.000 0.898 128 F N 2.287 121.941 119.950 -0.493 0.000 2.429 128 F HA 0.420 4.946 4.527 -0.001 0.000 0.348 128 F C 0.429 176.048 175.800 -0.301 0.000 1.109 128 F CA 0.848 58.612 58.000 -0.393 0.000 1.232 128 F CB 0.541 39.284 39.000 -0.428 0.000 1.157 128 F HN 0.441 nan 8.300 nan 0.000 0.564 129 S N 3.524 118.482 115.700 -1.236 0.000 2.672 129 S HA 0.630 5.100 4.470 -0.001 0.000 0.271 129 S C 0.261 174.018 174.600 -1.405 0.000 1.171 129 S CA -0.453 57.145 58.200 -1.003 0.000 0.817 129 S CB 0.799 63.743 63.200 -0.428 0.000 1.150 129 S HN 1.044 nan 8.310 nan 0.000 0.478 130 A N 0.557 122.855 122.820 -0.870 0.000 2.032 130 A HA -0.063 4.256 4.320 -0.001 0.000 0.221 130 A C 1.362 178.643 177.584 -0.505 0.000 1.165 130 A CA 1.976 53.630 52.037 -0.638 0.000 0.645 130 A CB -1.107 17.866 19.000 -0.044 0.000 0.807 130 A HN 0.789 nan 8.150 nan 0.000 0.453 131 D N -0.425 119.753 120.400 -0.370 0.000 2.371 131 D HA -0.037 4.603 4.640 -0.001 0.000 0.221 131 D C 0.974 177.081 176.300 -0.321 0.000 0.986 131 D CA 0.581 54.440 54.000 -0.235 0.000 0.899 131 D CB 0.037 40.787 40.800 -0.082 0.000 0.902 131 D HN 0.434 nan 8.370 nan 0.000 0.530 132 Q N 0.105 119.588 119.800 -0.528 0.000 2.188 132 Q HA 0.205 4.545 4.340 -0.001 0.000 0.212 132 Q C 0.310 176.137 176.000 -0.289 0.000 0.846 132 Q CA -0.150 55.410 55.803 -0.404 0.000 0.989 132 Q CB 0.825 29.279 28.738 -0.473 0.000 1.114 132 Q HN 0.314 nan 8.270 nan 0.000 0.488 133 L N 1.350 122.382 121.223 -0.319 0.000 2.315 133 L HA 0.173 4.512 4.340 -0.001 0.000 0.283 133 L C 1.393 178.197 176.870 -0.110 0.000 1.089 133 L CA -0.127 54.623 54.840 -0.150 0.000 0.833 133 L CB 0.533 42.493 42.059 -0.166 0.000 1.170 133 L HN 0.043 nan 8.230 nan 0.000 0.442 134 L N 2.188 123.383 121.223 -0.046 0.000 2.127 134 L HA 0.085 4.425 4.340 -0.001 0.000 0.203 134 L C 0.812 177.648 176.870 -0.057 0.000 1.080 134 L CA 0.539 55.351 54.840 -0.046 0.000 0.768 134 L CB -0.076 41.975 42.059 -0.014 0.000 0.924 134 L HN 0.865 nan 8.230 nan 0.000 0.444 135 S N -1.799 113.869 115.700 -0.053 0.000 2.688 135 S HA 0.338 4.808 4.470 -0.001 0.000 0.266 135 S C -0.914 173.648 174.600 -0.065 0.000 1.061 135 S CA -0.976 57.185 58.200 -0.065 0.000 0.844 135 S CB 0.802 63.964 63.200 -0.063 0.000 1.103 135 S HN 0.006 nan 8.310 nan 0.000 0.471 136 I N 1.962 122.483 120.570 -0.082 0.000 2.416 136 I HA 0.415 4.585 4.170 -0.001 0.000 0.288 136 I C 1.515 177.578 176.117 -0.089 0.000 1.051 136 I CA 0.030 61.275 61.300 -0.091 0.000 1.375 136 I CB 0.891 38.822 38.000 -0.114 0.000 1.407 136 I HN 1.013 nan 8.210 nan 0.000 0.516 137 G N 5.358 114.104 108.800 -0.089 0.000 2.656 137 G HA2 0.149 4.108 3.960 -0.001 0.000 0.211 137 G HA3 0.149 4.108 3.960 -0.001 0.000 0.211 137 G C 0.354 175.196 174.900 -0.097 0.000 1.137 137 G CA 0.117 45.164 45.100 -0.088 0.000 0.802 137 G HN 0.634 nan 8.290 nan 0.000 0.527 138 E N -0.933 119.186 120.200 -0.135 0.000 2.343 138 E HA 0.559 4.909 4.350 -0.001 0.000 0.278 138 E C -2.044 174.456 176.600 -0.167 0.000 0.910 138 E CA -0.740 55.578 56.400 -0.137 0.000 0.757 138 E CB 2.994 32.565 29.700 -0.216 0.000 1.218 138 E HN 0.057 nan 8.360 nan 0.000 0.435 139 I N 2.417 122.933 120.570 -0.091 0.000 2.692 139 I HA 0.204 4.374 4.170 -0.001 0.000 0.293 139 I C -1.457 174.680 176.117 0.033 0.000 1.200 139 I CA -0.619 60.632 61.300 -0.083 0.000 1.036 139 I CB 1.750 39.698 38.000 -0.087 0.000 1.258 139 I HN 0.513 nan 8.210 nan 0.000 0.421 140 N N 7.964 126.710 118.700 0.076 0.000 2.513 140 N HA 0.124 4.864 4.740 -0.001 0.000 0.268 140 N C -0.967 174.676 175.510 0.223 0.000 1.180 140 N CA -0.107 53.087 53.050 0.241 0.000 0.948 140 N CB 1.443 40.148 38.487 0.363 0.000 1.083 140 N HN 0.468 nan 8.380 nan 0.000 0.455 141 I N 2.437 123.140 120.570 0.222 0.000 2.442 141 I HA 0.106 4.275 4.170 -0.001 0.000 0.279 141 I C -0.011 176.206 176.117 0.167 0.000 1.081 141 I CA -0.369 61.031 61.300 0.166 0.000 1.197 141 I CB -0.065 38.008 38.000 0.122 0.000 1.394 141 I HN 0.422 nan 8.210 nan 0.000 0.488 142 T N 3.765 118.425 114.554 0.177 0.000 2.728 142 T HA 0.338 4.688 4.350 -0.001 0.000 0.296 142 T C 0.459 175.197 174.700 0.063 0.000 0.940 142 T CA -0.006 62.171 62.100 0.129 0.000 1.013 142 T CB 1.275 70.232 68.868 0.148 0.000 0.912 142 T HN 0.554 nan 8.240 nan 0.000 0.484 143 T N 0.638 115.213 114.554 0.035 0.000 2.906 143 T HA 0.410 4.760 4.350 -0.001 0.000 0.295 143 T C 1.284 175.980 174.700 -0.006 0.000 1.061 143 T CA -0.588 61.523 62.100 0.018 0.000 1.000 143 T CB 1.268 70.152 68.868 0.027 0.000 1.103 143 T HN 0.442 nan 8.240 nan 0.000 0.486 144 S N 1.626 117.320 115.700 -0.010 0.000 2.527 144 S HA 0.159 4.629 4.470 -0.001 0.000 0.222 144 S C 0.313 174.905 174.600 -0.015 0.000 0.985 144 S CA 0.116 58.304 58.200 -0.019 0.000 0.921 144 S CB 0.045 63.233 63.200 -0.021 0.000 0.772 144 S HN 0.700 nan 8.310 nan 0.000 0.529 145 D N 0.514 120.910 120.400 -0.007 0.000 2.328 145 D HA 0.284 4.924 4.640 -0.001 0.000 0.243 145 D C 0.675 176.975 176.300 -0.001 0.000 1.324 145 D CA -0.334 53.663 54.000 -0.006 0.000 0.966 145 D CB 1.513 42.310 40.800 -0.005 0.000 1.324 145 D HN -0.053 nan 8.370 nan 0.000 0.549 146 V N 3.254 123.165 119.914 -0.005 0.000 2.295 146 V HA -0.190 3.930 4.120 -0.001 0.000 0.246 146 V C 2.753 178.848 176.094 0.002 0.000 1.049 146 V CA 2.791 65.091 62.300 -0.000 0.000 1.024 146 V CB -0.676 31.140 31.823 -0.011 0.000 0.648 146 V HN 0.679 nan 8.190 nan 0.000 0.447 147 E N -0.198 120.000 120.200 -0.004 0.000 2.051 147 E HA -0.347 4.002 4.350 -0.001 0.000 0.192 147 E C 2.161 178.762 176.600 0.003 0.000 0.991 147 E CA 1.811 58.210 56.400 -0.002 0.000 0.799 147 E CB -0.746 28.951 29.700 -0.006 0.000 0.748 147 E HN 0.743 nan 8.360 nan 0.000 0.449 148 Q N -0.530 119.271 119.800 0.002 0.000 2.096 148 Q HA -0.077 4.263 4.340 -0.001 0.000 0.204 148 Q C 2.468 178.473 176.000 0.009 0.000 0.982 148 Q CA 1.680 57.486 55.803 0.004 0.000 0.850 148 Q CB -0.331 28.409 28.738 0.003 0.000 0.901 148 Q HN 0.557 nan 8.270 nan 0.000 0.422 149 A N 0.732 123.559 122.820 0.012 0.000 1.898 149 A HA -0.080 4.240 4.320 -0.001 0.000 0.216 149 A C 2.292 179.889 177.584 0.022 0.000 1.181 149 A CA 1.617 53.665 52.037 0.019 0.000 0.620 149 A CB -0.961 18.054 19.000 0.025 0.000 0.819 149 A HN 0.559 nan 8.150 nan 0.000 0.442 150 A N -1.127 121.705 122.820 0.021 0.000 1.933 150 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 150 A C 2.302 179.898 177.584 0.020 0.000 1.175 150 A CA 2.295 54.346 52.037 0.024 0.000 0.628 150 A CB -1.236 17.776 19.000 0.021 0.000 0.814 150 A HN 0.420 nan 8.150 nan 0.000 0.444 151 T N -0.336 114.227 114.554 0.014 0.000 2.708 151 T HA -0.136 4.213 4.350 -0.001 0.000 0.266 151 T C 2.071 176.778 174.700 0.011 0.000 1.037 151 T CA 1.607 63.714 62.100 0.011 0.000 1.146 151 T CB -0.234 68.639 68.868 0.008 0.000 0.865 151 T HN 0.528 nan 8.240 nan 0.000 0.435 152 R N 0.450 120.957 120.500 0.012 0.000 2.096 152 R HA 0.063 4.403 4.340 -0.001 0.000 0.235 152 R C 2.451 178.758 176.300 0.011 0.000 1.127 152 R CA 0.960 57.066 56.100 0.010 0.000 0.968 152 R CB -0.488 29.818 30.300 0.010 0.000 0.861 152 R HN 0.358 nan 8.270 nan 0.000 0.440 153 L N 0.624 121.856 121.223 0.016 0.000 2.093 153 L HA -0.157 4.182 4.340 -0.001 0.000 0.208 153 L C 2.596 179.475 176.870 0.015 0.000 1.085 153 L CA 1.292 56.142 54.840 0.018 0.000 0.755 153 L CB -0.287 41.789 42.059 0.027 0.000 0.904 153 L HN 0.144 nan 8.230 nan 0.000 0.435 154 K N -0.127 120.283 120.400 0.017 0.000 2.062 154 K HA -0.174 4.145 4.320 -0.001 0.000 0.205 154 K C 2.134 178.740 176.600 0.010 0.000 1.051 154 K CA 1.115 57.411 56.287 0.015 0.000 0.941 154 K CB 0.063 32.573 32.500 0.017 0.000 0.719 154 K HN 0.304 nan 8.250 nan 0.000 0.440 155 Q N -0.484 119.321 119.800 0.008 0.000 2.226 155 Q HA -0.113 4.226 4.340 -0.001 0.000 0.204 155 Q C 1.729 177.731 176.000 0.003 0.000 0.975 155 Q CA 1.267 57.073 55.803 0.005 0.000 0.866 155 Q CB -0.024 28.717 28.738 0.005 0.000 0.915 155 Q HN 0.357 nan 8.270 nan 0.000 0.440 156 A N 0.566 123.388 122.820 0.003 0.000 2.235 156 A HA -0.080 4.239 4.320 -0.001 0.000 0.208 156 A C 0.126 177.709 177.584 -0.003 0.000 1.172 156 A CA 0.399 52.435 52.037 -0.001 0.000 0.786 156 A CB 0.002 19.001 19.000 -0.001 0.000 0.804 156 A HN 0.427 nan 8.150 nan 0.000 0.479 157 E N -1.268 118.932 120.200 0.001 0.000 2.468 157 E HA -0.141 4.209 4.350 -0.001 0.000 0.264 157 E C -0.834 175.765 176.600 -0.002 0.000 1.069 157 E CA 0.344 56.744 56.400 -0.000 0.000 0.768 157 E CB -2.010 27.688 29.700 -0.004 0.000 1.332 157 E HN 0.632 nan 8.360 nan 0.000 0.398 158 L N 0.737 121.961 121.223 0.002 0.000 2.344 158 L HA 0.473 4.813 4.340 -0.001 0.000 0.272 158 L C -1.724 175.154 176.870 0.014 0.000 1.035 158 L CA -2.300 52.541 54.840 0.002 0.000 0.807 158 L CB 0.493 42.554 42.059 0.003 0.000 1.237 158 L HN -0.156 nan 8.230 nan 0.000 0.442 159 P HA 0.070 nan 4.420 nan 0.000 0.263 159 P C -0.844 176.493 177.300 0.062 0.000 1.345 159 P CA 0.137 63.259 63.100 0.036 0.000 1.119 159 P CB 0.202 31.922 31.700 0.033 0.000 1.363 160 V N 3.982 123.928 119.914 0.053 0.000 2.444 160 V HA 0.170 4.290 4.120 -0.001 0.000 0.294 160 V C 0.534 176.659 176.094 0.053 0.000 1.022 160 V CA -0.608 61.728 62.300 0.060 0.000 0.850 160 V CB 2.177 34.027 31.823 0.045 0.000 0.992 160 V HN 0.088 nan 8.190 nan 0.000 0.426 161 K N 5.242 125.678 120.400 0.061 0.000 2.180 161 K HA 0.393 4.713 4.320 -0.001 0.000 0.250 161 K C 1.163 177.782 176.600 0.032 0.000 1.135 161 K CA -0.290 56.025 56.287 0.047 0.000 1.037 161 K CB 0.295 32.829 32.500 0.057 0.000 1.624 161 K HN 0.651 nan 8.250 nan 0.000 0.382 162 L N 1.115 122.353 121.223 0.025 0.000 2.051 162 L HA -0.292 4.047 4.340 -0.001 0.000 0.214 162 L C 2.503 179.378 176.870 0.009 0.000 1.076 162 L CA 1.911 56.760 54.840 0.016 0.000 0.758 162 L CB -0.354 41.713 42.059 0.013 0.000 0.890 162 L HN 0.669 nan 8.230 nan 0.000 0.433 163 D N -0.686 119.720 120.400 0.009 0.000 2.310 163 D HA -0.230 4.409 4.640 -0.001 0.000 0.212 163 D C 1.744 178.043 176.300 -0.003 0.000 0.965 163 D CA 1.071 55.073 54.000 0.003 0.000 0.879 163 D CB -0.195 40.608 40.800 0.005 0.000 0.921 163 D HN 0.494 nan 8.370 nan 0.000 0.510 164 Q N -0.452 119.347 119.800 -0.000 0.000 2.408 164 Q HA 0.129 4.469 4.340 -0.001 0.000 0.205 164 Q C 0.418 176.402 176.000 -0.027 0.000 0.919 164 Q CA -0.303 55.492 55.803 -0.012 0.000 0.932 164 Q CB 0.846 29.584 28.738 -0.002 0.000 1.058 164 Q HN 0.268 nan 8.270 nan 0.000 0.517 165 I N 2.931 123.490 120.570 -0.017 0.000 2.662 165 I HA -0.064 4.106 4.170 -0.001 0.000 0.285 165 I C 0.312 176.405 176.117 -0.039 0.000 1.161 165 I CA 0.858 62.143 61.300 -0.025 0.000 1.415 165 I CB 0.093 38.087 38.000 -0.009 0.000 1.385 165 I HN 0.089 nan 8.210 nan 0.000 0.552 166 E N 9.087 129.251 120.200 -0.060 0.000 2.055 166 E HA 0.220 4.570 4.350 -0.001 0.000 0.274 166 E C -1.764 174.800 176.600 -0.060 0.000 0.949 166 E CA -1.580 54.781 56.400 -0.065 0.000 0.775 166 E CB 1.157 30.803 29.700 -0.090 0.000 1.097 166 E HN 0.359 nan 8.360 nan 0.000 0.404 167 P HA -0.160 nan 4.420 nan 0.000 0.219 167 P C 0.874 178.144 177.300 -0.050 0.000 1.146 167 P CA 1.031 64.107 63.100 -0.040 0.000 0.808 167 P CB 0.333 32.014 31.700 -0.032 0.000 0.779 168 A N -1.503 121.281 122.820 -0.059 0.000 2.308 168 A HA 0.495 4.815 4.320 -0.001 0.000 0.217 168 A C 1.162 178.695 177.584 -0.085 0.000 1.216 168 A CA 0.609 52.606 52.037 -0.066 0.000 0.864 168 A CB -0.340 18.624 19.000 -0.060 0.000 0.902 168 A HN 0.287 nan 8.150 nan 0.000 0.499 169 G N -1.418 107.324 108.800 -0.096 0.000 3.015 169 G HA2 0.526 4.485 3.960 -0.001 0.000 0.281 169 G HA3 0.526 4.485 3.960 -0.001 0.000 0.281 169 G C -0.837 173.981 174.900 -0.137 0.000 1.386 169 G CA -0.776 44.249 45.100 -0.124 0.000 0.959 169 G HN 0.099 nan 8.290 nan 0.000 0.522 170 L N 1.198 122.316 121.223 -0.175 0.000 2.380 170 L HA 0.286 4.625 4.340 -0.001 0.000 0.273 170 L C -0.444 176.238 176.870 -0.313 0.000 1.138 170 L CA -0.346 54.384 54.840 -0.183 0.000 0.832 170 L CB 0.718 42.681 42.059 -0.161 0.000 1.124 170 L HN 0.425 nan 8.230 nan 0.000 0.454 171 N N 4.082 122.658 118.700 -0.208 0.000 2.448 171 N HA 0.298 5.037 4.740 -0.001 0.000 0.279 171 N C -1.188 174.309 175.510 -0.021 0.000 1.025 171 N CA -0.531 52.399 53.050 -0.200 0.000 0.898 171 N CB 1.735 40.185 38.487 -0.062 0.000 1.303 171 N HN 0.220 nan 8.380 nan 0.000 0.495 172 F N 2.234 122.263 119.950 0.133 0.000 2.471 172 F HA 0.372 4.899 4.527 -0.001 0.000 0.365 172 F C 0.943 176.945 175.800 0.337 0.000 1.095 172 F CA -0.457 57.712 58.000 0.280 0.000 1.174 172 F CB 0.255 39.446 39.000 0.319 0.000 1.105 172 F HN 0.209 nan 8.300 nan 0.000 0.535 173 I N 3.329 124.208 120.570 0.515 0.000 2.354 173 I HA 0.686 4.856 4.170 -0.001 0.000 0.286 173 I C 0.423 176.679 176.117 0.232 0.000 1.007 173 I CA -0.153 61.340 61.300 0.322 0.000 1.167 173 I CB 1.050 39.162 38.000 0.185 0.000 1.320 173 I HN 0.750 nan 8.210 nan 0.000 0.458 174 G N 5.272 114.158 108.800 0.142 0.000 2.340 174 G HA2 0.226 4.185 3.960 -0.001 0.000 0.282 174 G HA3 0.226 4.185 3.960 -0.001 0.000 0.282 174 G C -2.144 172.580 174.900 -0.294 0.000 1.312 174 G CA -0.438 44.534 45.100 -0.213 0.000 0.942 174 G HN 0.662 nan 8.290 nan 0.000 0.495 175 D N -2.347 117.696 120.400 -0.594 0.000 2.825 175 D HA 0.568 5.208 4.640 -0.001 0.000 0.327 175 D C 0.799 176.844 176.300 -0.426 0.000 1.277 175 D CA 0.339 54.143 54.000 -0.326 0.000 0.950 175 D CB 0.140 40.904 40.800 -0.061 0.000 1.438 175 D HN 0.919 nan 8.370 nan 0.000 0.526 176 Q N -0.896 118.850 119.800 -0.089 0.000 2.095 176 Q HA -0.293 4.047 4.340 -0.001 0.000 0.396 176 Q C -0.071 175.918 176.000 -0.018 0.000 0.650 176 Q CA 2.342 58.115 55.803 -0.049 0.000 0.949 176 Q CB -1.450 27.234 28.738 -0.089 0.000 2.635 176 Q HN 0.877 nan 8.270 nan 0.000 0.845 177 D N 0.070 120.407 120.400 -0.105 0.000 2.469 177 D HA 0.290 4.929 4.640 -0.001 0.000 0.215 177 D C -0.269 175.963 176.300 -0.113 0.000 1.154 177 D CA -0.007 53.968 54.000 -0.042 0.000 0.832 177 D CB 0.294 41.077 40.800 -0.029 0.000 1.008 177 D HN 0.146 nan 8.370 nan 0.000 0.506 178 L N 0.525 121.554 121.223 -0.323 0.000 2.376 178 L HA 0.600 4.940 4.340 -0.001 0.000 0.275 178 L C -2.033 174.514 176.870 -0.538 0.000 0.987 178 L CA -0.720 53.946 54.840 -0.291 0.000 0.828 178 L CB 1.402 43.334 42.059 -0.213 0.000 1.249 178 L HN -0.193 nan 8.230 nan 0.000 0.409 179 F N 5.398 125.282 119.950 -0.111 0.000 2.507 179 F HA 0.520 5.047 4.527 -0.001 0.000 0.328 179 F C -0.362 175.446 175.800 0.014 0.000 1.136 179 F CA -0.657 57.324 58.000 -0.031 0.000 0.930 179 F CB 1.699 40.643 39.000 -0.094 0.000 1.166 179 F HN 0.225 nan 8.300 nan 0.000 0.436 180 L N 4.737 126.082 121.223 0.202 0.000 2.360 180 L HA 0.308 4.648 4.340 -0.001 0.000 0.276 180 L C -0.306 176.739 176.870 0.293 0.000 1.121 180 L CA -0.446 54.502 54.840 0.180 0.000 0.845 180 L CB 0.583 42.712 42.059 0.117 0.000 1.143 180 L HN 0.517 nan 8.230 nan 0.000 0.452 181 L N 5.416 126.814 121.223 0.293 0.000 2.315 181 L HA 0.280 4.620 4.340 -0.001 0.000 0.278 181 L C -0.275 176.771 176.870 0.293 0.000 1.088 181 L CA -0.426 54.646 54.840 0.387 0.000 0.899 181 L CB 0.644 42.995 42.059 0.487 0.000 1.277 181 L HN 0.436 nan 8.230 nan 0.000 0.431 182 L N 3.161 124.509 121.223 0.208 0.000 2.278 182 L HA 0.796 5.135 4.340 -0.001 0.000 0.287 182 L C 0.334 177.249 176.870 0.076 0.000 1.072 182 L CA 0.496 55.415 54.840 0.132 0.000 0.819 182 L CB 0.804 42.922 42.059 0.098 0.000 1.176 182 L HN 0.495 nan 8.230 nan 0.000 0.435 183 G N 4.974 113.816 108.800 0.070 0.000 2.600 183 G HA2 0.574 4.534 3.960 -0.001 0.000 0.293 183 G HA3 0.574 4.534 3.960 -0.001 0.000 0.293 183 G C -3.343 171.553 174.900 -0.007 0.000 1.408 183 G CA -0.798 44.305 45.100 0.004 0.000 0.782 183 G HN 0.419 nan 8.290 nan 0.000 0.482 184 P HA 0.452 nan 4.420 nan 0.000 0.283 184 P C -2.645 174.607 177.300 -0.080 0.000 1.271 184 P CA -1.606 61.462 63.100 -0.053 0.000 0.841 184 P CB 1.768 33.431 31.700 -0.062 0.000 1.122 185 P HA 0.241 nan 4.420 nan 0.000 0.274 185 P C 0.611 177.847 177.300 -0.106 0.000 1.256 185 P CA 0.404 63.448 63.100 -0.093 0.000 0.795 185 P CB 0.454 32.103 31.700 -0.085 0.000 1.038 186 G N -0.117 108.615 108.800 -0.113 0.000 3.180 186 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.197 186 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.197 186 G C 0.216 175.044 174.900 -0.121 0.000 1.149 186 G CA -0.377 44.666 45.100 -0.096 0.000 0.847 186 G HN 0.726 nan 8.290 nan 0.000 0.469 187 R N 1.368 121.749 120.500 -0.199 0.000 2.428 187 R HA 0.614 4.953 4.340 -0.001 0.000 0.294 187 R C 0.552 176.683 176.300 -0.282 0.000 1.000 187 R CA -0.718 55.254 56.100 -0.214 0.000 0.960 187 R CB 0.705 30.868 30.300 -0.229 0.000 1.076 187 R HN 0.295 nan 8.270 nan 0.000 0.475 188 R N 3.417 123.821 120.500 -0.159 0.000 2.538 188 R HA -0.066 4.273 4.340 -0.001 0.000 0.282 188 R C -0.854 175.385 176.300 -0.101 0.000 1.009 188 R CA 0.256 56.303 56.100 -0.088 0.000 1.063 188 R CB 0.456 30.743 30.300 -0.022 0.000 0.945 188 R HN 0.511 nan 8.270 nan 0.000 0.414 189 W N 4.940 126.283 121.300 0.071 0.000 2.216 189 W HA 0.108 4.767 4.660 -0.001 0.000 0.326 189 W C 0.270 176.800 176.519 0.019 0.000 1.319 189 W CA -0.637 56.740 57.345 0.053 0.000 1.213 189 W CB 0.358 29.861 29.460 0.072 0.000 1.171 189 W HN 0.404 nan 8.180 nan 0.000 0.557 190 L N 4.792 126.203 121.223 0.315 0.000 2.593 190 L HA -0.089 4.250 4.340 -0.001 0.000 0.287 190 L C 0.375 177.364 176.870 0.199 0.000 1.243 190 L CA 0.884 55.854 54.840 0.216 0.000 0.890 190 L CB -0.533 41.740 42.059 0.356 0.000 1.134 190 L HN 0.640 nan 8.230 nan 0.000 0.502 191 F N 0.681 120.551 119.950 -0.133 0.000 2.794 191 F HA -0.279 4.248 4.527 -0.001 0.000 0.335 191 F C 0.671 176.418 175.800 -0.089 0.000 0.653 191 F CA 1.165 59.034 58.000 -0.218 0.000 1.266 191 F CB -1.722 36.873 39.000 -0.676 0.000 1.666 191 F HN 0.606 nan 8.300 nan 0.000 0.314 192 S N -0.862 114.898 115.700 0.100 0.000 2.569 192 S HA 0.480 4.950 4.470 -0.001 0.000 0.280 192 S C 0.696 175.337 174.600 0.068 0.000 1.111 192 S CA -0.500 57.761 58.200 0.102 0.000 0.887 192 S CB 1.763 65.063 63.200 0.167 0.000 1.095 192 S HN 0.212 nan 8.310 nan 0.000 0.476 193 E N 1.172 121.390 120.200 0.030 0.000 2.274 193 E HA 0.018 4.368 4.350 -0.001 0.000 0.194 193 E C 0.114 176.733 176.600 0.032 0.000 0.996 193 E CA 0.532 56.940 56.400 0.014 0.000 0.840 193 E CB 0.155 29.849 29.700 -0.011 0.000 0.772 193 E HN 0.412 nan 8.360 nan 0.000 0.491 194 R N 1.217 121.744 120.500 0.046 0.000 2.441 194 R HA 0.198 4.538 4.340 -0.001 0.000 0.284 194 R C 0.031 176.498 176.300 0.278 0.000 1.070 194 R CA -0.372 55.776 56.100 0.079 0.000 1.047 194 R CB 1.128 31.297 30.300 -0.218 0.000 1.016 194 R HN -0.086 nan 8.270 nan 0.000 0.477 195 V N -0.489 119.587 119.914 0.271 0.000 2.612 195 V HA 0.666 4.786 4.120 -0.001 0.000 0.301 195 V C 0.377 176.634 176.094 0.271 0.000 1.046 195 V CA -1.245 61.149 62.300 0.156 0.000 0.946 195 V CB 1.527 33.381 31.823 0.051 0.000 1.003 195 V HN 0.875 nan 8.190 nan 0.000 0.459 196 A N 3.546 126.310 122.820 -0.094 0.000 2.548 196 A HA 0.538 4.858 4.320 -0.001 0.000 0.247 196 A C -0.068 177.535 177.584 0.033 0.000 1.067 196 A CA 0.200 52.234 52.037 -0.004 0.000 0.757 196 A CB -0.433 18.349 19.000 -0.364 0.000 0.996 196 A HN 1.361 nan 8.150 nan 0.000 0.504 197 V N 4.471 124.392 119.914 0.012 0.000 2.789 197 V HA 0.278 4.398 4.120 -0.001 0.000 0.311 197 V C 0.009 175.883 176.094 -0.368 0.000 1.073 197 V CA -0.507 61.684 62.300 -0.182 0.000 0.921 197 V CB 2.038 33.764 31.823 -0.161 0.000 1.009 197 V HN 0.781 nan 8.190 nan 0.000 0.426 198 I N 4.894 125.241 120.570 -0.372 0.000 2.581 198 I HA 0.181 4.351 4.170 -0.001 0.000 0.285 198 I C -0.915 174.851 176.117 -0.586 0.000 1.129 198 I CA 0.664 61.776 61.300 -0.314 0.000 1.397 198 I CB -0.064 37.825 38.000 -0.184 0.000 1.399 198 I HN 0.485 nan 8.210 nan 0.000 0.537 199 Y N 7.332 127.594 120.300 -0.064 0.000 2.512 199 Y HA 0.469 5.018 4.550 -0.001 0.000 0.348 199 Y C -2.188 173.794 175.900 0.137 0.000 0.990 199 Y CA -2.774 55.308 58.100 -0.031 0.000 1.033 199 Y CB 1.458 39.785 38.460 -0.223 0.000 1.259 199 Y HN 0.396 nan 8.280 nan 0.000 0.461 200 P HA 0.362 nan 4.420 nan 0.000 0.274 200 P C -1.288 176.275 177.300 0.439 0.000 1.231 200 P CA -0.052 63.207 63.100 0.265 0.000 0.790 200 P CB 1.265 33.019 31.700 0.090 0.000 0.951 201 L N -1.250 120.143 121.223 0.283 0.000 2.765 201 L HA 0.702 5.042 4.340 -0.001 0.000 0.263 201 L C -1.044 175.873 176.870 0.078 0.000 1.068 201 L CA -0.900 54.034 54.840 0.157 0.000 0.903 201 L CB 1.240 43.300 42.059 0.001 0.000 1.512 201 L HN 0.562 nan 8.230 nan 0.000 0.404 202 Q N 0.898 120.686 119.800 -0.019 0.000 2.511 202 Q HA 0.855 5.194 4.340 -0.001 0.000 0.289 202 Q C -1.521 174.425 176.000 -0.090 0.000 1.021 202 Q CA -0.955 54.829 55.803 -0.031 0.000 0.785 202 Q CB 3.111 31.844 28.738 -0.009 0.000 1.472 202 Q HN 0.944 nan 8.270 nan 0.000 0.411 203 M N -1.028 118.528 119.600 -0.073 0.000 2.520 203 M HA 0.624 5.103 4.480 -0.001 0.000 0.280 203 M C -1.802 174.455 176.300 -0.072 0.000 1.232 203 M CA -0.711 54.532 55.300 -0.095 0.000 0.892 203 M CB 2.727 35.267 32.600 -0.101 0.000 1.728 203 M HN 0.537 nan 8.290 nan 0.000 0.475 204 E N 2.666 122.817 120.200 -0.081 0.000 2.176 204 E HA 0.689 5.039 4.350 -0.001 0.000 0.267 204 E C -1.590 174.969 176.600 -0.069 0.000 0.893 204 E CA -0.603 55.758 56.400 -0.065 0.000 0.761 204 E CB 1.909 31.571 29.700 -0.064 0.000 1.133 204 E HN 0.737 nan 8.360 nan 0.000 0.409 205 L N 2.669 123.857 121.223 -0.058 0.000 2.454 205 L HA 0.403 4.743 4.340 -0.001 0.000 0.256 205 L C 1.996 178.832 176.870 -0.056 0.000 1.136 205 L CA -0.539 54.265 54.840 -0.060 0.000 0.804 205 L CB 0.730 42.757 42.059 -0.054 0.000 1.181 205 L HN 0.780 nan 8.230 nan 0.000 0.469 206 D N 0.438 120.803 120.400 -0.058 0.000 2.218 206 D HA -0.214 4.426 4.640 -0.001 0.000 0.204 206 D C 1.054 177.327 176.300 -0.043 0.000 0.976 206 D CA 1.442 55.411 54.000 -0.052 0.000 0.853 206 D CB -0.537 40.231 40.800 -0.053 0.000 0.939 206 D HN 0.682 nan 8.370 nan 0.000 0.481 207 N N -0.429 118.246 118.700 -0.042 0.000 2.461 207 N HA 0.089 4.829 4.740 -0.001 0.000 0.188 207 N C 1.590 177.081 175.510 -0.031 0.000 1.134 207 N CA 0.842 53.871 53.050 -0.035 0.000 0.878 207 N CB 0.041 38.508 38.487 -0.033 0.000 0.972 207 N HN 0.352 nan 8.380 nan 0.000 0.456 208 G N -1.218 107.562 108.800 -0.034 0.000 2.199 208 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.254 208 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.254 208 G C -0.226 174.657 174.900 -0.029 0.000 0.982 208 G CA 0.210 45.291 45.100 -0.031 0.000 0.632 208 G HN 0.321 nan 8.290 nan 0.000 0.529 209 V N 2.036 121.933 119.914 -0.029 0.000 2.572 209 V HA 0.538 4.657 4.120 -0.001 0.000 0.291 209 V C 0.846 176.922 176.094 -0.029 0.000 1.039 209 V CA 0.675 62.960 62.300 -0.025 0.000 1.055 209 V CB 1.351 33.160 31.823 -0.023 0.000 0.969 209 V HN 1.171 nan 8.190 nan 0.000 0.482 210 S N 6.382 122.068 115.700 -0.024 0.000 2.536 210 S HA 0.914 5.384 4.470 -0.001 0.000 0.287 210 S C -1.055 173.535 174.600 -0.017 0.000 1.101 210 S CA -0.828 57.356 58.200 -0.026 0.000 0.950 210 S CB 1.913 65.096 63.200 -0.029 0.000 1.056 210 S HN 0.835 nan 8.310 nan 0.000 0.481 211 L N -0.108 121.105 121.223 -0.017 0.000 2.415 211 L HA 1.093 5.432 4.340 -0.001 0.000 0.256 211 L C -0.675 176.196 176.870 0.001 0.000 1.010 211 L CA -1.106 53.731 54.840 -0.005 0.000 0.826 211 L CB 1.407 43.465 42.059 -0.001 0.000 1.405 211 L HN 1.002 nan 8.230 nan 0.000 0.410 212 A N 1.940 124.768 122.820 0.014 0.000 2.435 212 A HA 0.893 5.212 4.320 -0.001 0.000 0.304 212 A C -1.070 176.538 177.584 0.040 0.000 1.064 212 A CA -0.514 51.540 52.037 0.028 0.000 0.727 212 A CB 1.414 20.433 19.000 0.032 0.000 1.284 212 A HN 0.631 nan 8.150 nan 0.000 0.415 213 I N 2.882 123.488 120.570 0.061 0.000 2.330 213 I HA 0.277 4.447 4.170 -0.001 0.000 0.289 213 I C 1.145 177.305 176.117 0.071 0.000 1.001 213 I CA 0.115 61.456 61.300 0.069 0.000 1.193 213 I CB 1.044 39.102 38.000 0.097 0.000 1.345 213 I HN 0.894 nan 8.210 nan 0.000 0.461 214 T N 2.789 117.369 114.554 0.044 0.000 2.754 214 T HA 0.102 4.451 4.350 -0.001 0.000 0.286 214 T C 1.290 176.005 174.700 0.025 0.000 0.997 214 T CA -0.445 61.673 62.100 0.031 0.000 0.982 214 T CB 1.020 69.897 68.868 0.014 0.000 1.027 214 T HN 0.647 nan 8.240 nan 0.000 0.529 215 E N 0.268 120.471 120.200 0.005 0.000 2.409 215 E HA -0.128 4.221 4.350 -0.001 0.000 0.198 215 E C 1.552 178.136 176.600 -0.025 0.000 1.024 215 E CA 1.498 57.894 56.400 -0.006 0.000 0.861 215 E CB -0.948 28.739 29.700 -0.022 0.000 0.788 215 E HN 0.864 nan 8.360 nan 0.000 0.521 216 T N -3.819 110.724 114.554 -0.019 0.000 3.086 216 T HA 0.418 4.767 4.350 -0.001 0.000 0.250 216 T C 1.388 176.073 174.700 -0.026 0.000 1.074 216 T CA 0.492 62.576 62.100 -0.027 0.000 0.988 216 T CB 0.193 69.050 68.868 -0.019 0.000 0.988 216 T HN 0.333 nan 8.240 nan 0.000 0.530 217 G N 1.164 109.957 108.800 -0.013 0.000 2.159 217 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.227 217 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.227 217 G C -0.235 174.670 174.900 0.008 0.000 0.986 217 G CA 0.022 45.119 45.100 -0.005 0.000 0.651 217 G HN 0.796 nan 8.290 nan 0.000 0.523 218 E N 0.348 120.553 120.200 0.008 0.000 2.290 218 E HA 0.454 4.804 4.350 -0.001 0.000 0.277 218 E C 0.361 176.973 176.600 0.020 0.000 1.035 218 E CA -0.698 55.708 56.400 0.011 0.000 0.873 218 E CB 0.495 30.199 29.700 0.007 0.000 1.029 218 E HN 0.396 nan 8.360 nan 0.000 0.419 219 L N 5.587 126.822 121.223 0.021 0.000 2.313 219 L HA 0.283 4.623 4.340 -0.001 0.000 0.282 219 L C -1.297 175.584 176.870 0.018 0.000 1.092 219 L CA -0.457 54.397 54.840 0.025 0.000 0.831 219 L CB 0.806 42.881 42.059 0.027 0.000 1.159 219 L HN 0.346 nan 8.230 nan 0.000 0.442 220 V N 6.578 126.502 119.914 0.018 0.000 2.525 220 V HA 0.338 4.457 4.120 -0.001 0.000 0.299 220 V C -0.048 176.052 176.094 0.010 0.000 1.034 220 V CA -0.660 61.648 62.300 0.013 0.000 0.863 220 V CB 1.828 33.658 31.823 0.013 0.000 0.999 220 V HN 0.492 nan 8.190 nan 0.000 0.423 221 I N 6.078 126.651 120.570 0.007 0.000 2.347 221 I HA 0.254 4.424 4.170 -0.001 0.000 0.294 221 I C 0.461 176.578 176.117 0.000 0.000 1.090 221 I CA 0.303 61.605 61.300 0.003 0.000 1.314 221 I CB 0.437 38.438 38.000 0.002 0.000 1.423 221 I HN 0.458 nan 8.210 nan 0.000 0.503 222 L N 0.000 121.222 121.223 -0.002 0.000 2.949 222 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 222 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 222 L CB 0.000 42.056 42.059 -0.004 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502