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 1qmz_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMENFQKVEK IGEGTYGVVY KARNKLTGEV VALKKIRLDT ETEGVPSTAI DATA SEQUENCE REISLLKELN HPNIVKLLDV IHTENKLYLV FEFLHQDLKK FMDASALTGI DATA SEQUENCE PLPLIKSYLF QLLQGLAFCH SHRVLHRDLK PQNLLINTEG AIKLADFGLA DATA SEQUENCE RAFGVPVRTY XHEVVTLWYR APEILLGCKY YSTAVDIWSL GCIFAEMVTR DATA SEQUENCE RALFPGDSEI DQLFRIFRTL GTPDEVVWPG VTSMPDYKPS FPKWARQDFS DATA SEQUENCE KVVPPLDEDG RSLLSQMLHY DPNKRISAKA ALAHPFFQDV TKPVPHL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.627 174.600 0.044 0.000 1.055 0 S CA 0.000 58.219 58.200 0.032 0.000 1.107 0 S CB 0.000 63.236 63.200 0.061 0.000 0.593 1 M N 3.263 122.888 119.600 0.041 0.000 2.704 1 M HA 0.251 4.732 4.480 0.000 0.000 0.215 1 M C 1.360 177.678 176.300 0.030 0.000 1.156 1 M CA 0.480 55.818 55.300 0.063 0.000 1.002 1 M CB -1.478 31.057 32.600 -0.110 0.000 1.781 1 M HN 0.493 nan 8.290 nan 0.000 0.486 2 E N 1.182 121.368 120.200 -0.024 0.000 2.085 2 E HA -0.215 4.135 4.350 0.000 0.000 0.194 2 E C 0.893 177.431 176.600 -0.102 0.000 0.994 2 E CA 1.177 57.544 56.400 -0.055 0.000 0.801 2 E CB 0.288 29.953 29.700 -0.059 0.000 0.743 2 E HN 0.470 nan 8.360 nan 0.000 0.453 3 N N -0.518 118.054 118.700 -0.214 0.000 2.467 3 N HA 0.015 4.755 4.740 0.000 0.000 0.184 3 N C -0.625 174.617 175.510 -0.446 0.000 1.106 3 N CA 0.400 53.239 53.050 -0.353 0.000 0.892 3 N CB 0.127 38.348 38.487 -0.443 0.000 0.969 3 N HN 0.012 nan 8.380 nan 0.000 0.454 4 F N 0.480 120.375 119.950 -0.091 0.000 2.443 4 F HA 0.373 4.900 4.527 0.001 0.000 0.335 4 F C 0.616 176.353 175.800 -0.105 0.000 1.104 4 F CA -1.058 56.884 58.000 -0.097 0.000 1.013 4 F CB 1.404 40.329 39.000 -0.125 0.000 1.136 4 F HN -0.261 nan 8.300 nan 0.000 0.470 5 Q N 3.196 123.061 119.800 0.108 0.000 2.368 5 Q HA 0.312 4.652 4.340 0.000 0.000 0.263 5 Q C -1.016 174.975 176.000 -0.015 0.000 1.009 5 Q CA -0.671 55.140 55.803 0.013 0.000 0.818 5 Q CB 0.880 29.613 28.738 -0.008 0.000 1.239 5 Q HN 0.462 nan 8.270 nan 0.000 0.464 6 K N 2.538 122.891 120.400 -0.079 0.000 2.447 6 K HA 0.022 4.342 4.320 0.000 0.000 0.281 6 K C 0.089 176.649 176.600 -0.067 0.000 1.031 6 K CA -0.079 56.131 56.287 -0.128 0.000 1.019 6 K CB 0.873 33.183 32.500 -0.317 0.000 0.918 6 K HN 0.488 nan 8.250 nan 0.000 0.476 7 V N 2.424 122.319 119.914 -0.031 0.000 2.627 7 V HA -0.021 4.099 4.120 0.000 0.000 0.239 7 V C 0.343 176.446 176.094 0.015 0.000 1.077 7 V CA 0.951 63.238 62.300 -0.022 0.000 1.103 7 V CB -0.058 31.730 31.823 -0.058 0.000 0.802 7 V HN 0.966 nan 8.190 nan 0.000 0.482 8 E N -0.900 119.340 120.200 0.066 0.000 2.416 8 E HA 0.307 4.657 4.350 0.000 0.000 0.280 8 E C -1.402 175.312 176.600 0.191 0.000 1.055 8 E CA -0.901 55.564 56.400 0.108 0.000 0.825 8 E CB 1.509 31.247 29.700 0.063 0.000 1.312 8 E HN -0.066 nan 8.360 nan 0.000 0.452 9 K N 1.626 122.125 120.400 0.166 0.000 2.339 9 K HA 0.300 4.621 4.320 0.000 0.000 0.286 9 K C 0.234 176.856 176.600 0.037 0.000 1.050 9 K CA -0.005 56.331 56.287 0.082 0.000 0.956 9 K CB 0.840 33.361 32.500 0.035 0.000 0.990 9 K HN 0.525 nan 8.250 nan 0.000 0.475 10 I N 1.348 121.923 120.570 0.009 0.000 3.939 10 I HA 0.107 4.277 4.170 0.000 0.000 0.313 10 I C 0.736 176.839 176.117 -0.025 0.000 1.274 10 I CA 0.181 61.499 61.300 0.030 0.000 1.301 10 I CB 0.799 38.844 38.000 0.076 0.000 1.105 10 I HN 0.792 nan 8.210 nan 0.000 0.427 11 G N 0.336 109.098 108.800 -0.064 0.000 2.342 11 G HA2 0.330 4.290 3.960 0.000 0.000 0.297 11 G HA3 0.330 4.290 3.960 0.000 0.000 0.297 11 G C -1.775 173.059 174.900 -0.111 0.000 1.313 11 G CA -0.469 44.585 45.100 -0.076 0.000 0.830 11 G HN 0.026 nan 8.290 nan 0.000 0.506 12 E N -1.575 118.570 120.200 -0.092 0.000 2.392 12 E HA 0.641 4.991 4.350 0.000 0.000 0.279 12 E C -0.107 176.454 176.600 -0.065 0.000 0.964 12 E CA -0.262 56.082 56.400 -0.093 0.000 0.777 12 E CB 1.990 31.642 29.700 -0.080 0.000 1.249 12 E HN 1.117 nan 8.360 nan 0.000 0.449 13 G N -0.042 108.727 108.800 -0.050 0.000 3.021 13 G HA2 0.274 4.234 3.960 0.000 0.000 0.290 13 G HA3 0.274 4.234 3.960 0.000 0.000 0.290 13 G C 0.469 175.349 174.900 -0.033 0.000 1.291 13 G CA 0.237 45.322 45.100 -0.024 0.000 0.834 13 G HN 0.510 nan 8.290 nan 0.000 0.564 14 T N -0.581 113.965 114.554 -0.014 0.000 2.674 14 T HA -0.149 4.202 4.350 0.000 0.000 0.265 14 T C 1.617 176.125 174.700 -0.319 0.000 1.039 14 T CA 1.692 63.719 62.100 -0.123 0.000 1.150 14 T CB -0.327 68.575 68.868 0.056 0.000 0.864 14 T HN 0.322 nan 8.240 nan 0.000 0.427 15 Y N 1.524 121.805 120.300 -0.031 0.000 2.485 15 Y HA 0.517 5.068 4.550 0.001 0.000 0.260 15 Y C 1.635 177.511 175.900 -0.040 0.000 1.173 15 Y CA -0.151 57.930 58.100 -0.033 0.000 1.252 15 Y CB 0.577 39.017 38.460 -0.034 0.000 1.123 15 Y HN 0.518 nan 8.280 nan 0.000 0.524 16 G N -1.138 107.683 108.800 0.034 0.000 2.294 16 G HA2 0.275 4.236 3.960 0.000 0.000 0.061 16 G HA3 0.275 4.236 3.960 0.000 0.000 0.061 16 G C -1.241 173.639 174.900 -0.034 0.000 0.835 16 G CA -0.040 45.066 45.100 0.011 0.000 1.182 16 G HN -0.150 nan 8.290 nan 0.000 0.449 17 V N -0.377 119.488 119.914 -0.081 0.000 3.232 17 V HA 0.709 4.829 4.120 0.000 0.000 0.303 17 V C -0.943 174.960 176.094 -0.318 0.000 1.311 17 V CA -0.654 61.492 62.300 -0.257 0.000 1.061 17 V CB 2.078 33.612 31.823 -0.481 0.000 1.085 17 V HN 0.899 nan 8.190 nan 0.000 0.447 18 V N 1.870 121.528 119.914 -0.427 0.000 2.443 18 V HA 0.551 4.671 4.120 0.000 0.000 0.293 18 V C -1.428 174.451 176.094 -0.359 0.000 1.021 18 V CA -0.648 61.489 62.300 -0.271 0.000 0.848 18 V CB 1.219 32.981 31.823 -0.101 0.000 0.998 18 V HN 0.736 nan 8.190 nan 0.000 0.424 19 Y N 2.148 122.497 120.300 0.082 0.000 2.487 19 Y HA 0.536 5.086 4.550 0.000 0.000 0.337 19 Y C 0.384 176.322 175.900 0.064 0.000 1.076 19 Y CA -1.008 57.129 58.100 0.061 0.000 1.115 19 Y CB 1.461 39.943 38.460 0.037 0.000 1.235 19 Y HN 0.493 nan 8.280 nan 0.000 0.468 20 K N 1.909 122.443 120.400 0.224 0.000 2.234 20 K HA 0.788 5.108 4.320 0.000 0.000 0.282 20 K C -1.098 175.513 176.600 0.017 0.000 1.039 20 K CA -0.171 56.156 56.287 0.068 0.000 0.928 20 K CB 0.524 32.953 32.500 -0.118 0.000 1.039 20 K HN 0.871 nan 8.250 nan 0.000 0.470 21 A N 3.945 126.748 122.820 -0.028 0.000 2.593 21 A HA 0.653 4.973 4.320 0.000 0.000 0.290 21 A C -1.519 176.074 177.584 0.015 0.000 1.126 21 A CA -1.138 50.893 52.037 -0.010 0.000 0.695 21 A CB 1.298 20.285 19.000 -0.022 0.000 1.290 21 A HN 0.929 nan 8.150 nan 0.000 0.414 22 R N 0.978 121.520 120.500 0.071 0.000 2.686 22 R HA 0.524 4.864 4.340 0.000 0.000 0.283 22 R C -1.000 175.394 176.300 0.157 0.000 0.978 22 R CA -0.858 55.295 56.100 0.088 0.000 0.897 22 R CB 1.320 31.625 30.300 0.008 0.000 1.192 22 R HN 0.569 nan 8.270 nan 0.000 0.457 23 N N 2.336 121.121 118.700 0.141 0.000 2.431 23 N HA -0.006 4.735 4.740 0.000 0.000 0.265 23 N C 0.042 175.509 175.510 -0.073 0.000 1.184 23 N CA 0.192 53.218 53.050 -0.040 0.000 0.943 23 N CB 1.033 39.489 38.487 -0.052 0.000 1.080 23 N HN 0.661 nan 8.380 nan 0.000 0.477 24 K N 3.141 123.474 120.400 -0.111 0.000 2.283 24 K HA -0.047 4.273 4.320 0.000 0.000 0.202 24 K C 1.360 177.911 176.600 -0.081 0.000 1.048 24 K CA 0.973 57.210 56.287 -0.082 0.000 0.948 24 K CB 0.313 32.758 32.500 -0.092 0.000 0.742 24 K HN 0.544 nan 8.250 nan 0.000 0.458 25 L N -0.236 120.923 121.223 -0.107 0.000 2.221 25 L HA -0.034 4.306 4.340 0.000 0.000 0.202 25 L C 2.345 179.177 176.870 -0.062 0.000 1.074 25 L CA 1.090 55.880 54.840 -0.085 0.000 0.795 25 L CB -0.190 41.809 42.059 -0.101 0.000 0.960 25 L HN 0.213 nan 8.230 nan 0.000 0.458 26 T N -4.548 109.969 114.554 -0.061 0.000 3.022 26 T HA 0.281 4.631 4.350 0.000 0.000 0.250 26 T C 1.491 176.180 174.700 -0.019 0.000 1.060 26 T CA 0.528 62.607 62.100 -0.035 0.000 1.013 26 T CB 0.876 69.728 68.868 -0.027 0.000 0.982 26 T HN 0.398 nan 8.240 nan 0.000 0.508 27 G N 1.526 110.314 108.800 -0.019 0.000 2.205 27 G HA2 -0.297 3.663 3.960 0.000 0.000 0.261 27 G HA3 -0.297 3.663 3.960 0.000 0.000 0.261 27 G C -0.093 174.814 174.900 0.013 0.000 0.980 27 G CA 0.266 45.362 45.100 -0.006 0.000 0.632 27 G HN 0.846 nan 8.290 nan 0.000 0.533 28 E N 0.555 120.772 120.200 0.028 0.000 2.452 28 E HA 0.323 4.673 4.350 0.000 0.000 0.261 28 E C 0.227 176.873 176.600 0.076 0.000 0.987 28 E CA -0.159 56.277 56.400 0.060 0.000 0.926 28 E CB 0.524 30.271 29.700 0.078 0.000 0.934 28 E HN 0.165 nan 8.360 nan 0.000 0.452 29 V N 5.896 125.847 119.914 0.063 0.000 2.439 29 V HA 0.302 4.422 4.120 0.000 0.000 0.282 29 V C 0.234 176.389 176.094 0.101 0.000 1.039 29 V CA -0.280 62.025 62.300 0.009 0.000 0.913 29 V CB 1.062 32.830 31.823 -0.092 0.000 0.983 29 V HN 0.563 nan 8.190 nan 0.000 0.460 30 V N 2.174 122.148 119.914 0.100 0.000 3.160 30 V HA 1.043 5.163 4.120 0.000 0.000 0.310 30 V C -0.330 175.889 176.094 0.208 0.000 1.181 30 V CA -1.012 61.394 62.300 0.177 0.000 1.047 30 V CB 2.079 33.965 31.823 0.105 0.000 1.068 30 V HN 1.030 nan 8.190 nan 0.000 0.441 31 A N 2.231 125.212 122.820 0.267 0.000 2.318 31 A HA 0.854 5.174 4.320 0.000 0.000 0.317 31 A C -0.773 176.950 177.584 0.232 0.000 1.159 31 A CA -0.643 51.559 52.037 0.275 0.000 0.799 31 A CB 0.806 19.958 19.000 0.254 0.000 1.194 31 A HN 0.958 nan 8.150 nan 0.000 0.479 32 L N 2.682 124.014 121.223 0.182 0.000 2.265 32 L HA 0.460 4.800 4.340 0.000 0.000 0.289 32 L C 0.276 177.319 176.870 0.289 0.000 1.033 32 L CA -0.393 54.553 54.840 0.177 0.000 0.814 32 L CB 1.465 43.599 42.059 0.125 0.000 1.203 32 L HN 0.780 nan 8.230 nan 0.000 0.423 33 K N 5.092 125.676 120.400 0.307 0.000 2.367 33 K HA 0.269 4.589 4.320 0.000 0.000 0.263 33 K C -0.566 176.140 176.600 0.177 0.000 1.000 33 K CA -0.692 55.738 56.287 0.239 0.000 0.891 33 K CB 1.161 33.845 32.500 0.306 0.000 1.117 33 K HN 0.373 nan 8.250 nan 0.000 0.443 34 K N 6.306 126.777 120.400 0.118 0.000 2.312 34 K HA 0.197 4.517 4.320 0.000 0.000 0.287 34 K C -0.856 175.694 176.600 -0.083 0.000 1.062 34 K CA -0.333 55.880 56.287 -0.124 0.000 0.934 34 K CB 0.531 33.008 32.500 -0.037 0.000 1.027 34 K HN 0.665 nan 8.250 nan 0.000 0.478 35 I N 5.744 126.221 120.570 -0.154 0.000 2.354 35 I HA 0.267 4.437 4.170 0.000 0.000 0.286 35 I C 0.192 176.287 176.117 -0.036 0.000 1.007 35 I CA -0.754 60.523 61.300 -0.038 0.000 1.167 35 I CB 1.422 39.356 38.000 -0.110 0.000 1.320 35 I HN 0.458 nan 8.210 nan 0.000 0.458 36 R N 5.874 126.412 120.500 0.064 0.000 2.390 36 R HA 0.486 4.826 4.340 0.000 0.000 0.291 36 R C 0.088 176.439 176.300 0.085 0.000 1.070 36 R CA -0.285 55.839 56.100 0.040 0.000 1.014 36 R CB 1.387 31.711 30.300 0.039 0.000 1.007 36 R HN 0.607 nan 8.270 nan 0.000 0.466 37 L N 0.878 122.132 121.223 0.051 0.000 2.611 37 L HA 0.362 4.702 4.340 0.000 0.000 0.187 37 L C 0.154 177.057 176.870 0.055 0.000 1.334 37 L CA -0.349 54.529 54.840 0.062 0.000 2.722 37 L CB 0.136 42.235 42.059 0.067 0.000 2.570 37 L HN 0.654 nan 8.230 nan 0.000 1.073 38 D N -1.857 118.570 120.400 0.045 0.000 4.970 38 D HA -0.032 4.608 4.640 0.000 0.000 0.132 38 D C -1.036 175.283 176.300 0.033 0.000 0.648 38 D CA 0.566 54.587 54.000 0.035 0.000 0.924 38 D CB -0.433 40.387 40.800 0.032 0.000 0.710 38 D HN 0.520 nan 8.370 nan 0.000 0.604 39 T N -0.124 114.448 114.554 0.030 0.000 2.913 39 T HA 0.373 4.723 4.350 0.000 0.000 0.341 39 T C -1.463 173.250 174.700 0.023 0.000 1.855 39 T CA -0.537 61.578 62.100 0.026 0.000 1.049 39 T CB 2.207 71.087 68.868 0.020 0.000 1.769 39 T HN 0.454 nan 8.240 nan 0.000 0.511 40 E N 0.831 121.043 120.200 0.021 0.000 2.240 40 E HA -0.172 4.178 4.350 0.000 0.000 0.194 40 E C -0.054 176.559 176.600 0.022 0.000 1.385 40 E CA 1.643 58.055 56.400 0.019 0.000 0.686 40 E CB -1.455 28.254 29.700 0.016 0.000 1.125 40 E HN 0.895 nan 8.360 nan 0.000 0.359 41 T N -1.426 113.144 114.554 0.026 0.000 2.659 41 T HA 0.233 4.583 4.350 0.000 0.000 0.289 41 T C 0.333 175.054 174.700 0.035 0.000 1.480 41 T CA -0.851 61.267 62.100 0.031 0.000 1.039 41 T CB 0.403 69.294 68.868 0.037 0.000 1.886 41 T HN -0.064 nan 8.240 nan 0.000 0.444 42 E N 0.834 121.060 120.200 0.043 0.000 2.465 42 E HA 0.415 4.765 4.350 0.000 0.000 0.195 42 E C 1.077 177.699 176.600 0.038 0.000 1.028 42 E CA 0.694 57.118 56.400 0.040 0.000 0.899 42 E CB 0.069 29.796 29.700 0.045 0.000 1.032 42 E HN 0.957 nan 8.360 nan 0.000 0.468 43 G N 0.760 109.585 108.800 0.042 0.000 2.525 43 G HA2 -0.321 3.639 3.960 0.000 0.000 0.248 43 G HA3 -0.321 3.639 3.960 0.000 0.000 0.248 43 G C 0.022 174.946 174.900 0.040 0.000 1.238 43 G CA -0.204 44.923 45.100 0.045 0.000 0.926 43 G HN 0.106 nan 8.290 nan 0.000 0.574 44 V N 2.898 122.827 119.914 0.026 0.000 2.521 44 V HA 0.374 4.495 4.120 0.000 0.000 0.286 44 V C -1.394 174.668 176.094 -0.055 0.000 1.034 44 V CA -0.350 61.931 62.300 -0.030 0.000 1.045 44 V CB 0.901 32.675 31.823 -0.083 0.000 0.974 44 V HN 0.600 nan 8.190 nan 0.000 0.480 45 P HA 0.048 nan 4.420 nan 0.000 0.263 45 P C 0.987 178.206 177.300 -0.135 0.000 1.195 45 P CA 0.249 63.271 63.100 -0.129 0.000 0.762 45 P CB 0.595 32.051 31.700 -0.406 0.000 0.799 46 S N 1.585 117.247 115.700 -0.065 0.000 2.400 46 S HA -0.224 4.246 4.470 0.000 0.000 0.232 46 S C 1.909 176.459 174.600 -0.083 0.000 1.025 46 S CA 1.786 59.953 58.200 -0.055 0.000 0.993 46 S CB -1.576 61.615 63.200 -0.014 0.000 0.808 46 S HN 0.610 nan 8.310 nan 0.000 0.478 47 T N 0.923 115.407 114.554 -0.117 0.000 2.759 47 T HA 0.011 4.361 4.350 0.000 0.000 0.269 47 T C 1.908 176.516 174.700 -0.153 0.000 1.042 47 T CA 1.403 63.430 62.100 -0.122 0.000 1.140 47 T CB -0.819 67.977 68.868 -0.120 0.000 0.864 47 T HN 0.559 nan 8.240 nan 0.000 0.455 48 A N 1.024 123.704 122.820 -0.232 0.000 1.897 48 A HA 0.204 4.524 4.320 0.000 0.000 0.215 48 A C 2.434 179.936 177.584 -0.137 0.000 1.181 48 A CA 1.182 53.101 52.037 -0.196 0.000 0.620 48 A CB -0.788 18.054 19.000 -0.264 0.000 0.821 48 A HN 0.594 nan 8.150 nan 0.000 0.443 49 I N -0.732 119.762 120.570 -0.127 0.000 2.163 49 I HA -0.306 3.865 4.170 0.000 0.000 0.243 49 I C 2.848 178.925 176.117 -0.067 0.000 1.085 49 I CA 1.521 62.763 61.300 -0.096 0.000 1.347 49 I CB -0.231 37.722 38.000 -0.078 0.000 1.044 49 I HN 0.315 nan 8.210 nan 0.000 0.408 50 R N 0.148 120.617 120.500 -0.051 0.000 2.073 50 R HA -0.218 4.123 4.340 0.000 0.000 0.234 50 R C 2.242 178.537 176.300 -0.009 0.000 1.134 50 R CA 1.674 57.760 56.100 -0.024 0.000 0.952 50 R CB -0.410 29.883 30.300 -0.013 0.000 0.850 50 R HN 0.399 nan 8.270 nan 0.000 0.433 51 E N 0.980 121.178 120.200 -0.002 0.000 2.049 51 E HA -0.228 4.123 4.350 0.000 0.000 0.198 51 E C 1.908 178.506 176.600 -0.003 0.000 1.007 51 E CA 1.501 57.928 56.400 0.045 0.000 0.809 51 E CB -0.048 29.689 29.700 0.060 0.000 0.749 51 E HN 0.281 nan 8.360 nan 0.000 0.450 52 I N 0.774 121.316 120.570 -0.047 0.000 2.163 52 I HA -0.249 3.921 4.170 0.000 0.000 0.240 52 I C 2.667 178.736 176.117 -0.080 0.000 1.081 52 I CA 1.326 62.576 61.300 -0.084 0.000 1.353 52 I CB -0.323 37.612 38.000 -0.109 0.000 1.054 52 I HN 0.187 nan 8.210 nan 0.000 0.407 53 S N 1.262 116.924 115.700 -0.064 0.000 2.402 53 S HA -0.074 4.396 4.470 0.000 0.000 0.229 53 S C 1.971 176.537 174.600 -0.056 0.000 1.021 53 S CA 0.846 59.013 58.200 -0.054 0.000 0.974 53 S CB -0.814 62.362 63.200 -0.041 0.000 0.800 53 S HN 0.368 nan 8.310 nan 0.000 0.484 54 L N 0.154 121.346 121.223 -0.052 0.000 2.056 54 L HA -0.003 4.338 4.340 0.000 0.000 0.207 54 L C 2.492 179.265 176.870 -0.161 0.000 1.078 54 L CA 0.571 55.373 54.840 -0.064 0.000 0.749 54 L CB -0.643 41.419 42.059 0.004 0.000 0.901 54 L HN 0.262 nan 8.230 nan 0.000 0.433 55 L N 0.246 121.337 121.223 -0.220 0.000 2.046 55 L HA -0.191 4.150 4.340 0.000 0.000 0.208 55 L C 2.574 179.343 176.870 -0.167 0.000 1.077 55 L CA 1.686 56.358 54.840 -0.280 0.000 0.747 55 L CB -0.892 41.048 42.059 -0.199 0.000 0.896 55 L HN 0.198 nan 8.230 nan 0.000 0.432 56 K N -0.304 120.027 120.400 -0.115 0.000 2.152 56 K HA -0.178 4.142 4.320 0.000 0.000 0.206 56 K C 1.436 178.002 176.600 -0.057 0.000 1.048 56 K CA 1.202 57.441 56.287 -0.079 0.000 0.933 56 K CB -0.097 32.367 32.500 -0.061 0.000 0.721 56 K HN 0.477 nan 8.250 nan 0.000 0.447 57 E N 0.362 120.530 120.200 -0.052 0.000 2.437 57 E HA 0.094 4.445 4.350 0.000 0.000 0.189 57 E C -0.308 176.288 176.600 -0.006 0.000 1.054 57 E CA -0.083 56.309 56.400 -0.013 0.000 0.874 57 E CB 0.239 29.945 29.700 0.010 0.000 1.011 57 E HN 0.121 nan 8.360 nan 0.000 0.474 58 L N 1.938 123.133 121.223 -0.047 0.000 2.502 58 L HA 0.254 4.594 4.340 0.000 0.000 0.247 58 L C -0.331 176.481 176.870 -0.097 0.000 1.180 58 L CA -0.352 54.486 54.840 -0.003 0.000 0.956 58 L CB 0.609 42.594 42.059 -0.123 0.000 1.282 58 L HN 0.027 nan 8.230 nan 0.000 0.470 59 N N 2.217 120.854 118.700 -0.104 0.000 2.500 59 N HA 0.237 4.977 4.740 0.000 0.000 0.236 59 N C -1.162 174.081 175.510 -0.445 0.000 1.022 59 N CA -0.287 52.651 53.050 -0.185 0.000 0.935 59 N CB 0.649 39.083 38.487 -0.087 0.000 1.147 59 N HN 0.543 nan 8.380 nan 0.000 0.512 60 H N 2.897 121.652 119.070 -0.525 0.000 3.085 60 H HA 0.281 4.837 4.556 0.000 0.000 0.356 60 H C -2.158 172.973 175.328 -0.329 0.000 1.178 60 H CA -1.081 54.581 56.048 -0.643 0.000 1.214 60 H CB 1.906 31.026 29.762 -1.071 0.000 1.881 60 H HN 0.309 nan 8.280 nan 0.000 0.538 61 P HA -0.093 nan 4.420 nan 0.000 0.218 61 P C -0.218 177.038 177.300 -0.075 0.000 1.146 61 P CA 1.360 64.287 63.100 -0.287 0.000 0.813 61 P CB 0.174 31.672 31.700 -0.336 0.000 0.778 62 N N -0.943 117.860 118.700 0.172 0.000 2.320 62 N HA 0.240 4.980 4.740 0.000 0.000 0.237 62 N C -0.267 175.293 175.510 0.084 0.000 1.129 62 N CA -0.050 53.077 53.050 0.129 0.000 0.854 62 N CB 0.072 38.628 38.487 0.115 0.000 1.083 62 N HN 0.146 nan 8.380 nan 0.000 0.504 63 I N 0.654 121.266 120.570 0.071 0.000 2.478 63 I HA 0.229 4.399 4.170 0.000 0.000 0.287 63 I C -0.100 176.052 176.117 0.058 0.000 1.042 63 I CA -1.114 60.239 61.300 0.088 0.000 1.067 63 I CB 1.984 40.014 38.000 0.050 0.000 1.233 63 I HN -0.223 nan 8.210 nan 0.000 0.431 64 V N 5.285 125.261 119.914 0.103 0.000 2.953 64 V HA -0.129 3.991 4.120 0.000 0.000 0.304 64 V C 0.563 176.731 176.094 0.124 0.000 1.138 64 V CA 0.317 62.673 62.300 0.095 0.000 1.266 64 V CB 0.314 32.179 31.823 0.071 0.000 0.923 64 V HN 0.726 nan 8.190 nan 0.000 0.505 65 K N 3.821 124.303 120.400 0.136 0.000 2.211 65 K HA 0.452 4.773 4.320 0.000 0.000 0.275 65 K C -0.867 175.827 176.600 0.157 0.000 1.024 65 K CA -0.845 55.501 56.287 0.098 0.000 0.887 65 K CB 1.147 33.671 32.500 0.040 0.000 1.084 65 K HN 0.476 nan 8.250 nan 0.000 0.463 66 L N 6.437 127.663 121.223 0.005 0.000 2.313 66 L HA 0.172 4.512 4.340 0.000 0.000 0.282 66 L C 0.190 176.970 176.870 -0.149 0.000 1.092 66 L CA 0.308 55.008 54.840 -0.234 0.000 0.831 66 L CB 0.636 42.531 42.059 -0.273 0.000 1.159 66 L HN 0.881 nan 8.230 nan 0.000 0.442 67 L N 2.979 124.120 121.223 -0.135 0.000 2.354 67 L HA 0.318 4.658 4.340 0.000 0.000 0.212 67 L C 0.072 176.912 176.870 -0.049 0.000 1.091 67 L CA 0.281 55.093 54.840 -0.047 0.000 0.828 67 L CB 0.009 42.080 42.059 0.020 0.000 0.973 67 L HN 0.648 nan 8.230 nan 0.000 0.461 68 D N -1.988 118.356 120.400 -0.093 0.000 2.694 68 D HA 0.332 4.972 4.640 0.000 0.000 0.260 68 D C -1.592 174.663 176.300 -0.075 0.000 1.250 68 D CA -0.198 53.778 54.000 -0.040 0.000 0.763 68 D CB 2.482 43.310 40.800 0.047 0.000 1.311 68 D HN -0.354 nan 8.370 nan 0.000 0.420 69 V N 2.354 122.252 119.914 -0.025 0.000 2.524 69 V HA 0.471 4.591 4.120 0.000 0.000 0.297 69 V C -0.175 175.960 176.094 0.068 0.000 1.035 69 V CA -0.546 61.743 62.300 -0.018 0.000 0.867 69 V CB 1.547 33.339 31.823 -0.052 0.000 1.004 69 V HN 0.449 nan 8.190 nan 0.000 0.426 70 I N 4.658 125.306 120.570 0.129 0.000 2.337 70 I HA 0.343 4.514 4.170 0.000 0.000 0.285 70 I C 0.098 176.360 176.117 0.241 0.000 1.041 70 I CA -0.187 61.227 61.300 0.189 0.000 1.199 70 I CB 0.517 38.650 38.000 0.222 0.000 1.370 70 I HN 0.652 nan 8.210 nan 0.000 0.470 71 H N 5.898 125.010 119.070 0.070 0.000 2.746 71 H HA 0.318 4.874 4.556 0.000 0.000 0.269 71 H C -0.123 175.235 175.328 0.049 0.000 1.248 71 H CA -0.363 55.711 56.048 0.044 0.000 1.258 71 H CB 0.719 30.491 29.762 0.016 0.000 1.441 71 H HN 0.492 nan 8.280 nan 0.000 0.508 72 T N 1.863 116.489 114.554 0.120 0.000 2.867 72 T HA -0.049 4.302 4.350 0.000 0.000 0.286 72 T C 1.441 176.073 174.700 -0.113 0.000 1.022 72 T CA -0.522 61.581 62.100 0.005 0.000 0.933 72 T CB 1.305 70.236 68.868 0.105 0.000 1.280 72 T HN 0.763 nan 8.240 nan 0.000 0.566 73 E N -0.152 120.010 120.200 -0.063 0.000 2.170 73 E HA -0.077 4.273 4.350 0.000 0.000 0.191 73 E C 1.246 177.840 176.600 -0.011 0.000 0.981 73 E CA 1.010 57.370 56.400 -0.067 0.000 0.830 73 E CB 0.000 29.672 29.700 -0.046 0.000 0.775 73 E HN 0.581 nan 8.360 nan 0.000 0.470 74 N N -0.273 118.440 118.700 0.021 0.000 2.387 74 N HA 0.066 4.806 4.740 0.000 0.000 0.176 74 N C -0.122 175.413 175.510 0.041 0.000 1.022 74 N CA 0.445 53.516 53.050 0.036 0.000 0.883 74 N CB 0.327 38.841 38.487 0.046 0.000 1.019 74 N HN -0.148 nan 8.380 nan 0.000 0.435 75 K N -0.438 119.993 120.400 0.051 0.000 2.480 75 K HA 0.540 4.860 4.320 0.000 0.000 0.258 75 K C -1.942 174.668 176.600 0.017 0.000 0.990 75 K CA -0.737 55.539 56.287 -0.018 0.000 0.857 75 K CB 2.417 34.858 32.500 -0.100 0.000 1.384 75 K HN -0.122 nan 8.250 nan 0.000 0.446 76 L N 2.051 123.205 121.223 -0.114 0.000 2.349 76 L HA 0.506 4.846 4.340 0.000 0.000 0.278 76 L C -1.864 174.859 176.870 -0.245 0.000 0.996 76 L CA -0.291 54.512 54.840 -0.062 0.000 0.825 76 L CB 0.859 42.863 42.059 -0.093 0.000 1.243 76 L HN 0.541 nan 8.230 nan 0.000 0.412 77 Y N 5.055 125.373 120.300 0.031 0.000 2.341 77 Y HA 0.545 5.095 4.550 0.000 0.000 0.338 77 Y C -0.374 175.494 175.900 -0.053 0.000 0.965 77 Y CA -0.736 57.367 58.100 0.005 0.000 1.108 77 Y CB 1.697 40.152 38.460 -0.008 0.000 1.180 77 Y HN 0.348 nan 8.280 nan 0.000 0.458 78 L N 4.821 126.088 121.223 0.074 0.000 2.276 78 L HA 0.503 4.843 4.340 0.000 0.000 0.286 78 L C -0.664 176.126 176.870 -0.133 0.000 1.061 78 L CA -0.970 53.801 54.840 -0.115 0.000 0.807 78 L CB 0.676 42.608 42.059 -0.212 0.000 1.177 78 L HN 0.299 nan 8.230 nan 0.000 0.429 79 V N 4.087 123.841 119.914 -0.267 0.000 2.347 79 V HA 0.442 4.563 4.120 0.000 0.000 0.280 79 V C -0.226 175.718 176.094 -0.249 0.000 1.021 79 V CA -0.255 61.932 62.300 -0.188 0.000 0.847 79 V CB 1.083 32.826 31.823 -0.133 0.000 0.990 79 V HN 0.420 nan 8.190 nan 0.000 0.444 80 F N 1.897 121.855 119.950 0.012 0.000 2.575 80 F HA 0.503 5.030 4.527 0.000 0.000 0.330 80 F C 0.745 176.580 175.800 0.058 0.000 1.056 80 F CA -1.091 56.927 58.000 0.031 0.000 0.964 80 F CB 1.297 40.316 39.000 0.031 0.000 1.258 80 F HN 0.603 nan 8.300 nan 0.000 0.484 81 E N 0.776 121.142 120.200 0.275 0.000 2.392 81 E HA 0.110 4.461 4.350 0.000 0.000 0.264 81 E C -1.239 175.489 176.600 0.214 0.000 1.024 81 E CA -0.323 56.198 56.400 0.202 0.000 0.903 81 E CB 0.758 30.536 29.700 0.129 0.000 0.963 81 E HN 0.457 nan 8.360 nan 0.000 0.432 82 F N 3.351 123.348 119.950 0.078 0.000 2.411 82 F HA 0.386 4.914 4.527 0.000 0.000 0.350 82 F C -1.330 174.490 175.800 0.032 0.000 1.114 82 F CA -0.803 57.227 58.000 0.049 0.000 1.135 82 F CB 0.605 39.635 39.000 0.051 0.000 1.120 82 F HN 0.395 nan 8.300 nan 0.000 0.495 83 L N 5.703 126.446 121.223 -0.800 0.000 2.342 83 L HA 0.316 4.657 4.340 0.000 0.000 0.271 83 L C 1.088 177.460 176.870 -0.830 0.000 1.008 83 L CA -0.552 53.972 54.840 -0.527 0.000 0.818 83 L CB 1.345 43.229 42.059 -0.291 0.000 1.296 83 L HN 0.753 nan 8.230 nan 0.000 0.427 84 H N 1.237 120.069 119.070 -0.397 0.000 2.275 84 H HA -0.208 4.348 4.556 0.000 0.000 0.287 84 H C 0.174 175.355 175.328 -0.247 0.000 1.097 84 H CA 2.601 58.523 56.048 -0.209 0.000 1.169 84 H CB 0.310 30.020 29.762 -0.087 0.000 1.349 84 H HN 0.629 nan 8.280 nan 0.000 0.501 85 Q N -0.497 119.128 119.800 -0.291 0.000 2.737 85 Q HA 0.242 4.582 4.340 0.000 0.000 0.307 85 Q C -1.467 174.430 176.000 -0.173 0.000 0.905 85 Q CA -0.610 55.033 55.803 -0.267 0.000 0.753 85 Q CB 1.518 30.128 28.738 -0.214 0.000 1.463 85 Q HN 0.373 nan 8.270 nan 0.000 0.455 86 D N -0.001 120.322 120.400 -0.128 0.000 2.312 86 D HA 0.156 4.796 4.640 0.000 0.000 0.248 86 D C 0.716 176.998 176.300 -0.030 0.000 1.086 86 D CA -0.756 53.178 54.000 -0.109 0.000 0.948 86 D CB 0.951 41.685 40.800 -0.111 0.000 1.162 86 D HN 0.510 nan 8.370 nan 0.000 0.446 87 L N 0.587 121.788 121.223 -0.036 0.000 2.191 87 L HA -0.103 4.237 4.340 0.000 0.000 0.212 87 L C 1.968 178.908 176.870 0.117 0.000 1.103 87 L CA 1.749 56.624 54.840 0.058 0.000 0.769 87 L CB -0.749 41.292 42.059 -0.029 0.000 0.908 87 L HN 0.665 nan 8.230 nan 0.000 0.438 88 K N -0.414 120.013 120.400 0.046 0.000 2.062 88 K HA -0.184 4.137 4.320 0.000 0.000 0.205 88 K C 2.043 178.682 176.600 0.066 0.000 1.051 88 K CA 1.374 57.692 56.287 0.052 0.000 0.941 88 K CB 0.032 32.542 32.500 0.016 0.000 0.719 88 K HN 0.333 nan 8.250 nan 0.000 0.440 89 K N -0.109 120.329 120.400 0.065 0.000 2.057 89 K HA -0.131 4.189 4.320 0.000 0.000 0.206 89 K C 1.961 178.645 176.600 0.140 0.000 1.050 89 K CA 1.421 57.751 56.287 0.072 0.000 0.935 89 K CB -0.297 32.227 32.500 0.040 0.000 0.715 89 K HN 0.098 nan 8.250 nan 0.000 0.439 90 F N 1.582 121.556 119.950 0.038 0.000 2.171 90 F HA -0.117 4.410 4.527 0.000 0.000 0.300 90 F C 2.009 177.860 175.800 0.086 0.000 1.090 90 F CA 1.362 59.412 58.000 0.083 0.000 1.293 90 F CB -0.117 38.952 39.000 0.115 0.000 1.013 90 F HN -0.080 nan 8.300 nan 0.000 0.486 91 M N 0.098 119.701 119.600 0.005 0.000 2.059 91 M HA -0.233 4.247 4.480 0.000 0.000 0.259 91 M C 1.924 178.161 176.300 -0.104 0.000 1.072 91 M CA 2.067 57.310 55.300 -0.095 0.000 1.117 91 M CB -0.570 32.052 32.600 0.036 0.000 1.320 91 M HN 0.004 nan 8.290 nan 0.000 0.408 92 D N 0.458 120.842 120.400 -0.027 0.000 2.133 92 D HA -0.175 4.465 4.640 0.000 0.000 0.195 92 D C 1.863 178.139 176.300 -0.040 0.000 0.997 92 D CA 1.849 55.839 54.000 -0.017 0.000 0.840 92 D CB -0.361 40.447 40.800 0.012 0.000 0.947 92 D HN 0.410 nan 8.370 nan 0.000 0.452 93 A N 0.189 122.981 122.820 -0.046 0.000 2.015 93 A HA -0.069 4.252 4.320 0.000 0.000 0.219 93 A C 2.078 179.603 177.584 -0.098 0.000 1.163 93 A CA 1.223 53.237 52.037 -0.037 0.000 0.646 93 A CB -0.083 18.931 19.000 0.022 0.000 0.806 93 A HN 0.153 nan 8.150 nan 0.000 0.448 94 S N -0.290 115.279 115.700 -0.219 0.000 2.614 94 S HA 0.399 4.870 4.470 0.000 0.000 0.230 94 S C 1.633 176.146 174.600 -0.144 0.000 0.952 94 S CA 0.307 58.367 58.200 -0.234 0.000 0.949 94 S CB 0.243 63.165 63.200 -0.463 0.000 0.786 94 S HN 0.705 nan 8.310 nan 0.000 0.478 95 A N 1.549 124.311 122.820 -0.096 0.000 2.015 95 A HA 0.036 4.356 4.320 0.000 0.000 0.219 95 A C 1.866 179.417 177.584 -0.056 0.000 1.163 95 A CA 1.011 53.007 52.037 -0.067 0.000 0.646 95 A CB -0.441 18.532 19.000 -0.045 0.000 0.806 95 A HN 0.500 nan 8.150 nan 0.000 0.448 96 L N -0.915 120.278 121.223 -0.050 0.000 2.034 96 L HA -0.107 4.233 4.340 0.000 0.000 0.203 96 L C 2.858 179.699 176.870 -0.048 0.000 1.074 96 L CA 1.759 56.574 54.840 -0.041 0.000 0.748 96 L CB -1.167 40.874 42.059 -0.030 0.000 0.905 96 L HN 0.357 nan 8.230 nan 0.000 0.439 97 T N -0.775 113.746 114.554 -0.055 0.000 2.708 97 T HA 0.157 4.508 4.350 0.000 0.000 0.266 97 T C 0.996 175.661 174.700 -0.058 0.000 1.037 97 T CA 0.809 62.874 62.100 -0.058 0.000 1.146 97 T CB -0.582 68.246 68.868 -0.067 0.000 0.865 97 T HN 0.572 nan 8.240 nan 0.000 0.435 98 G N 0.790 109.545 108.800 -0.075 0.000 2.662 98 G HA2 -0.051 3.909 3.960 0.000 0.000 0.686 98 G HA3 -0.051 3.909 3.960 0.000 0.000 0.686 98 G C -0.781 174.079 174.900 -0.067 0.000 1.271 98 G CA -0.908 44.152 45.100 -0.067 0.000 0.816 98 G HN 0.509 nan 8.290 nan 0.000 0.608 99 I N 2.244 122.790 120.570 -0.040 0.000 2.416 99 I HA 0.278 4.448 4.170 0.000 0.000 0.288 99 I C -1.573 174.568 176.117 0.041 0.000 1.051 99 I CA -1.763 59.551 61.300 0.023 0.000 1.375 99 I CB 1.258 39.326 38.000 0.113 0.000 1.407 99 I HN 0.253 nan 8.210 nan 0.000 0.516 100 P HA 0.014 nan 4.420 nan 0.000 0.265 100 P C 0.884 178.198 177.300 0.024 0.000 1.187 100 P CA -0.019 63.093 63.100 0.020 0.000 0.766 100 P CB 0.532 32.240 31.700 0.014 0.000 0.820 101 L N 4.731 125.970 121.223 0.027 0.000 2.021 101 L HA -0.175 4.166 4.340 0.000 0.000 0.215 101 L C -0.449 176.438 176.870 0.027 0.000 1.074 101 L CA 2.054 56.924 54.840 0.050 0.000 0.760 101 L CB -2.115 39.971 42.059 0.045 0.000 0.889 101 L HN 0.450 nan 8.230 nan 0.000 0.433 102 P HA -0.176 nan 4.420 nan 0.000 0.218 102 P C 1.787 179.043 177.300 -0.074 0.000 1.149 102 P CA 1.225 64.291 63.100 -0.057 0.000 0.817 102 P CB 0.037 31.700 31.700 -0.062 0.000 0.785 103 L N -0.919 120.245 121.223 -0.097 0.000 2.179 103 L HA 0.036 4.376 4.340 0.000 0.000 0.208 103 L C 2.326 179.038 176.870 -0.262 0.000 1.096 103 L CA 1.231 55.916 54.840 -0.259 0.000 0.779 103 L CB -0.991 40.905 42.059 -0.272 0.000 0.922 103 L HN -0.221 nan 8.230 nan 0.000 0.443 104 I N -0.109 120.451 120.570 -0.017 0.000 2.127 104 I HA -0.338 3.832 4.170 0.000 0.000 0.241 104 I C 2.541 178.797 176.117 0.231 0.000 1.075 104 I CA 1.842 63.244 61.300 0.169 0.000 1.334 104 I CB -0.502 37.663 38.000 0.275 0.000 1.040 104 I HN 0.295 nan 8.210 nan 0.000 0.405 105 K N 0.590 121.096 120.400 0.177 0.000 2.097 105 K HA -0.206 4.114 4.320 0.000 0.000 0.206 105 K C 2.341 179.079 176.600 0.230 0.000 1.049 105 K CA 1.759 58.149 56.287 0.171 0.000 0.933 105 K CB -0.080 32.289 32.500 -0.219 0.000 0.717 105 K HN 0.167 nan 8.250 nan 0.000 0.442 106 S N -0.418 115.342 115.700 0.099 0.000 2.355 106 S HA -0.144 4.326 4.470 0.000 0.000 0.222 106 S C 1.867 176.640 174.600 0.288 0.000 1.031 106 S CA 0.838 59.115 58.200 0.127 0.000 0.993 106 S CB -0.389 62.809 63.200 -0.004 0.000 0.859 106 S HN 0.395 nan 8.310 nan 0.000 0.453 107 Y N 1.207 121.580 120.300 0.122 0.000 2.128 107 Y HA -0.058 4.492 4.550 0.000 0.000 0.284 107 Y C 2.352 178.309 175.900 0.095 0.000 1.154 107 Y CA 0.795 58.950 58.100 0.091 0.000 1.149 107 Y CB -1.287 37.231 38.460 0.097 0.000 0.976 107 Y HN 0.314 nan 8.280 nan 0.000 0.505 108 L N -1.052 120.362 121.223 0.319 0.000 2.056 108 L HA -0.171 4.169 4.340 0.000 0.000 0.207 108 L C 2.258 179.209 176.870 0.135 0.000 1.078 108 L CA 1.347 56.311 54.840 0.206 0.000 0.749 108 L CB -1.077 41.063 42.059 0.135 0.000 0.901 108 L HN 0.099 nan 8.230 nan 0.000 0.433 109 F N 0.325 120.222 119.950 -0.087 0.000 2.126 109 F HA -0.279 4.248 4.527 0.000 0.000 0.299 109 F C 2.463 178.113 175.800 -0.249 0.000 1.096 109 F CA 2.060 59.735 58.000 -0.542 0.000 1.255 109 F CB -0.324 38.365 39.000 -0.518 0.000 0.997 109 F HN 0.239 nan 8.300 nan 0.000 0.479 110 Q N -0.057 119.727 119.800 -0.026 0.000 2.119 110 Q HA -0.157 4.183 4.340 0.000 0.000 0.201 110 Q C 2.322 178.258 176.000 -0.107 0.000 0.972 110 Q CA 1.755 57.517 55.803 -0.068 0.000 0.847 110 Q CB -0.293 28.478 28.738 0.055 0.000 0.903 110 Q HN 0.459 nan 8.270 nan 0.000 0.433 111 L N 0.260 121.437 121.223 -0.077 0.000 2.046 111 L HA -0.205 4.136 4.340 0.000 0.000 0.208 111 L C 2.262 179.044 176.870 -0.147 0.000 1.077 111 L CA 0.996 55.774 54.840 -0.102 0.000 0.747 111 L CB -0.441 41.573 42.059 -0.074 0.000 0.896 111 L HN 0.223 nan 8.230 nan 0.000 0.432 112 L N -0.825 120.294 121.223 -0.174 0.000 2.131 112 L HA -0.217 4.123 4.340 0.000 0.000 0.210 112 L C 2.653 179.373 176.870 -0.249 0.000 1.092 112 L CA 1.168 55.889 54.840 -0.199 0.000 0.759 112 L CB -0.412 41.520 42.059 -0.212 0.000 0.903 112 L HN 0.342 nan 8.230 nan 0.000 0.435 113 Q N -0.573 119.036 119.800 -0.319 0.000 2.123 113 Q HA -0.091 4.250 4.340 0.000 0.000 0.199 113 Q C 2.323 178.122 176.000 -0.336 0.000 0.966 113 Q CA 1.257 56.896 55.803 -0.273 0.000 0.845 113 Q CB -0.244 28.355 28.738 -0.232 0.000 0.907 113 Q HN 0.580 nan 8.270 nan 0.000 0.439 114 G N 0.743 109.362 108.800 -0.301 0.000 2.403 114 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 114 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 114 G C 1.345 176.125 174.900 -0.201 0.000 1.154 114 G CA 0.312 45.191 45.100 -0.368 0.000 0.784 114 G HN 0.202 nan 8.290 nan 0.000 0.538 115 L N 1.417 122.523 121.223 -0.195 0.000 2.017 115 L HA 0.156 4.496 4.340 0.000 0.000 0.208 115 L C 3.058 179.744 176.870 -0.308 0.000 1.073 115 L CA 2.094 56.771 54.840 -0.272 0.000 0.745 115 L CB -0.653 41.222 42.059 -0.305 0.000 0.894 115 L HN 0.226 nan 8.230 nan 0.000 0.432 116 A N -1.396 121.317 122.820 -0.177 0.000 1.972 116 A HA -0.253 4.068 4.320 0.000 0.000 0.219 116 A C 2.253 179.863 177.584 0.044 0.000 1.169 116 A CA 1.700 53.709 52.037 -0.046 0.000 0.635 116 A CB -1.080 17.906 19.000 -0.023 0.000 0.810 116 A HN 0.529 nan 8.150 nan 0.000 0.446 117 F N 0.263 120.121 119.950 -0.154 0.000 2.146 117 F HA -0.206 4.321 4.527 0.000 0.000 0.298 117 F C 2.461 178.341 175.800 0.133 0.000 1.096 117 F CA 1.610 59.578 58.000 -0.052 0.000 1.275 117 F CB -0.450 38.320 39.000 -0.384 0.000 1.008 117 F HN 0.313 nan 8.300 nan 0.000 0.480 118 C N 0.085 119.519 119.300 0.223 0.000 2.413 118 C HA -0.228 4.232 4.460 0.000 0.000 0.276 118 C C 2.701 177.908 174.990 0.361 0.000 1.236 118 C CA 1.304 60.490 59.018 0.280 0.000 1.735 118 C CB -1.608 26.319 27.740 0.311 0.000 2.031 118 C HN 0.505 nan 8.230 nan 0.000 0.474 119 H N 0.335 119.537 119.070 0.220 0.000 2.389 119 H HA -0.044 4.512 4.556 0.000 0.000 0.299 119 H C 2.479 177.907 175.328 0.166 0.000 1.081 119 H CA 1.561 57.777 56.048 0.281 0.000 1.345 119 H CB -0.737 29.152 29.762 0.212 0.000 1.393 119 H HN 0.363 nan 8.280 nan 0.000 0.520 120 S N -0.087 115.699 115.700 0.143 0.000 2.507 120 S HA -0.090 4.380 4.470 0.000 0.000 0.235 120 S C 0.658 174.989 174.600 -0.448 0.000 0.988 120 S CA 0.617 58.744 58.200 -0.121 0.000 0.944 120 S CB -0.117 62.971 63.200 -0.187 0.000 0.762 120 S HN 0.566 nan 8.310 nan 0.000 0.526 121 H N 0.567 119.515 119.070 -0.203 0.000 2.488 121 H HA 0.272 4.828 4.556 0.000 0.000 0.294 121 H C 0.314 175.533 175.328 -0.182 0.000 1.088 121 H CA -0.270 55.645 56.048 -0.220 0.000 1.086 121 H CB 0.071 29.683 29.762 -0.250 0.000 1.569 121 H HN 0.199 nan 8.280 nan 0.000 0.548 122 R N -1.371 118.995 120.500 -0.223 0.000 3.333 122 R HA -0.145 4.196 4.340 0.000 0.000 0.256 122 R C -1.653 174.459 176.300 -0.313 0.000 1.010 122 R CA 0.378 56.032 56.100 -0.745 0.000 0.680 122 R CB -3.273 26.528 30.300 -0.831 0.000 1.102 122 R HN 0.126 nan 8.270 nan 0.000 0.440 123 V N 1.346 121.411 119.914 0.253 0.000 2.444 123 V HA 0.439 4.559 4.120 0.000 0.000 0.294 123 V C 0.585 177.045 176.094 0.611 0.000 1.022 123 V CA -0.918 61.621 62.300 0.400 0.000 0.850 123 V CB 1.880 33.890 31.823 0.311 0.000 0.992 123 V HN 0.340 nan 8.190 nan 0.000 0.426 124 L N 4.351 125.887 121.223 0.522 0.000 2.305 124 L HA 0.395 4.735 4.340 0.000 0.000 0.281 124 L C 1.444 178.502 176.870 0.313 0.000 1.085 124 L CA -0.421 54.636 54.840 0.363 0.000 0.813 124 L CB 0.779 42.965 42.059 0.210 0.000 1.157 124 L HN 0.775 nan 8.230 nan 0.000 0.436 125 H N 5.009 124.195 119.070 0.194 0.000 2.276 125 H HA 0.021 4.578 4.556 0.000 0.000 0.307 125 H C 0.617 175.935 175.328 -0.017 0.000 1.061 125 H CA 1.337 57.385 56.048 -0.000 0.000 1.336 125 H CB 0.531 30.209 29.762 -0.141 0.000 1.396 125 H HN 0.602 nan 8.280 nan 0.000 0.503 126 R N 0.030 120.684 120.500 0.257 0.000 3.936 126 R HA -0.172 4.168 4.340 0.000 0.000 0.366 126 R C -0.698 175.687 176.300 0.140 0.000 1.158 126 R CA 0.969 57.160 56.100 0.151 0.000 0.969 126 R CB -1.855 28.501 30.300 0.094 0.000 1.504 126 R HN 0.355 nan 8.270 nan 0.000 0.538 127 D N 0.194 120.786 120.400 0.319 0.000 3.118 127 D HA 0.202 4.842 4.640 0.000 0.000 0.352 127 D C -0.604 175.742 176.300 0.077 0.000 1.498 127 D CA -0.224 53.873 54.000 0.161 0.000 0.759 127 D CB 0.349 41.182 40.800 0.055 0.000 1.251 127 D HN 0.149 nan 8.370 nan 0.000 0.504 128 L N 1.953 123.135 121.223 -0.068 0.000 2.361 128 L HA 0.353 4.693 4.340 0.000 0.000 0.278 128 L C 0.589 177.249 176.870 -0.350 0.000 1.113 128 L CA 0.303 54.954 54.840 -0.315 0.000 0.849 128 L CB 0.435 42.298 42.059 -0.326 0.000 1.155 128 L HN 0.084 nan 8.230 nan 0.000 0.452 129 K N 2.369 122.492 120.400 -0.461 0.000 2.578 129 K HA 0.483 4.803 4.320 0.000 0.000 0.287 129 K C -2.809 173.525 176.600 -0.443 0.000 1.010 129 K CA -1.636 54.178 56.287 -0.789 0.000 0.889 129 K CB 1.497 33.519 32.500 -0.796 0.000 1.514 129 K HN -0.119 nan 8.250 nan 0.000 0.424 130 P HA -0.209 nan 4.420 nan 0.000 0.216 130 P C 0.786 178.007 177.300 -0.132 0.000 1.150 130 P CA 1.333 64.339 63.100 -0.157 0.000 0.837 130 P CB 0.141 31.818 31.700 -0.039 0.000 0.786 131 Q N -1.434 118.287 119.800 -0.131 0.000 2.369 131 Q HA -0.017 4.323 4.340 0.000 0.000 0.206 131 Q C 0.819 176.740 176.000 -0.131 0.000 0.963 131 Q CA 1.118 56.856 55.803 -0.107 0.000 0.894 131 Q CB -1.176 27.509 28.738 -0.088 0.000 0.965 131 Q HN 0.311 nan 8.270 nan 0.000 0.475 132 N N 0.302 118.908 118.700 -0.157 0.000 2.270 132 N HA 0.228 4.968 4.740 0.000 0.000 0.198 132 N C -0.361 175.045 175.510 -0.173 0.000 1.117 132 N CA 0.138 53.098 53.050 -0.149 0.000 0.845 132 N CB 0.657 39.070 38.487 -0.123 0.000 0.980 132 N HN 0.226 nan 8.380 nan 0.000 0.486 133 L N 0.824 121.937 121.223 -0.182 0.000 2.346 133 L HA 0.541 4.881 4.340 0.000 0.000 0.274 133 L C -0.533 176.220 176.870 -0.195 0.000 1.007 133 L CA -0.672 54.051 54.840 -0.195 0.000 0.818 133 L CB 2.070 44.005 42.059 -0.207 0.000 1.284 133 L HN -0.261 nan 8.230 nan 0.000 0.424 134 L N 4.407 125.506 121.223 -0.208 0.000 2.365 134 L HA 0.644 4.984 4.340 0.000 0.000 0.273 134 L C -0.544 176.177 176.870 -0.249 0.000 1.000 134 L CA -0.661 54.048 54.840 -0.218 0.000 0.819 134 L CB 2.202 44.133 42.059 -0.212 0.000 1.284 134 L HN 0.531 nan 8.230 nan 0.000 0.418 135 I N -0.223 120.199 120.570 -0.246 0.000 2.646 135 I HA 0.663 4.834 4.170 0.000 0.000 0.299 135 I C -0.687 175.347 176.117 -0.138 0.000 1.036 135 I CA -0.609 60.538 61.300 -0.255 0.000 1.074 135 I CB 1.978 39.768 38.000 -0.349 0.000 1.258 135 I HN 0.598 nan 8.210 nan 0.000 0.430 136 N N 1.305 119.942 118.700 -0.104 0.000 2.592 136 N HA 0.361 5.101 4.740 0.000 0.000 0.292 136 N C 0.584 176.052 175.510 -0.070 0.000 1.260 136 N CA -0.207 52.813 53.050 -0.049 0.000 0.910 136 N CB 0.634 39.098 38.487 -0.038 0.000 1.257 136 N HN 0.759 nan 8.380 nan 0.000 0.569 137 T N -3.565 110.940 114.554 -0.083 0.000 3.085 137 T HA 0.041 4.391 4.350 0.000 0.000 0.263 137 T C 0.449 175.098 174.700 -0.085 0.000 1.127 137 T CA 0.670 62.680 62.100 -0.150 0.000 1.103 137 T CB -0.417 68.351 68.868 -0.166 0.000 0.921 137 T HN 0.669 nan 8.240 nan 0.000 0.510 138 E N 0.904 121.076 120.200 -0.046 0.000 2.474 138 E HA 0.401 4.752 4.350 0.000 0.000 0.195 138 E C 1.378 177.975 176.600 -0.005 0.000 1.039 138 E CA 0.100 56.486 56.400 -0.024 0.000 0.881 138 E CB 0.212 29.904 29.700 -0.014 0.000 0.970 138 E HN 0.610 nan 8.360 nan 0.000 0.486 139 G N 1.223 110.031 108.800 0.015 0.000 2.184 139 G HA2 -0.208 3.752 3.960 0.000 0.000 0.206 139 G HA3 -0.208 3.752 3.960 0.000 0.000 0.206 139 G C 0.312 175.304 174.900 0.154 0.000 0.995 139 G CA -0.165 44.982 45.100 0.079 0.000 0.651 139 G HN 0.470 nan 8.290 nan 0.000 0.511 140 A N -0.271 122.589 122.820 0.066 0.000 2.286 140 A HA 0.876 5.196 4.320 0.000 0.000 0.286 140 A C -0.034 177.513 177.584 -0.063 0.000 1.097 140 A CA 0.011 52.068 52.037 0.033 0.000 0.821 140 A CB 1.054 20.046 19.000 -0.013 0.000 1.076 140 A HN 1.388 nan 8.150 nan 0.000 0.490 141 I N 0.019 120.518 120.570 -0.118 0.000 2.686 141 I HA 0.530 4.700 4.170 0.000 0.000 0.295 141 I C -0.914 175.101 176.117 -0.170 0.000 1.114 141 I CA -0.604 60.512 61.300 -0.307 0.000 1.038 141 I CB 1.864 39.491 38.000 -0.622 0.000 1.238 141 I HN 0.670 nan 8.210 nan 0.000 0.420 142 K N 6.880 127.179 120.400 -0.167 0.000 2.426 142 K HA 0.558 4.878 4.320 0.000 0.000 0.251 142 K C -1.299 175.250 176.600 -0.086 0.000 0.941 142 K CA -0.852 55.381 56.287 -0.091 0.000 0.808 142 K CB 2.452 34.912 32.500 -0.067 0.000 1.265 142 K HN 0.519 nan 8.250 nan 0.000 0.432 143 L N 1.878 123.089 121.223 -0.020 0.000 2.426 143 L HA 0.402 4.742 4.340 0.000 0.000 0.271 143 L C 0.328 177.271 176.870 0.121 0.000 1.169 143 L CA 0.007 54.840 54.840 -0.011 0.000 0.836 143 L CB 0.710 42.809 42.059 0.066 0.000 1.112 143 L HN 0.798 nan 8.230 nan 0.000 0.465 144 A N 1.411 124.259 122.820 0.047 0.000 2.535 144 A HA 0.504 4.824 4.320 0.000 0.000 0.296 144 A C -0.737 176.877 177.584 0.050 0.000 1.248 144 A CA -0.398 51.696 52.037 0.094 0.000 0.686 144 A CB 0.985 19.925 19.000 -0.100 0.000 1.315 144 A HN 0.703 nan 8.150 nan 0.000 0.460 145 D N -1.523 118.881 120.400 0.006 0.000 3.205 145 D HA -0.157 4.483 4.640 0.000 0.000 0.227 145 D C -0.693 175.490 176.300 -0.196 0.000 1.171 145 D CA 0.697 54.674 54.000 -0.038 0.000 0.929 145 D CB -1.164 39.597 40.800 -0.065 0.000 0.900 145 D HN 0.436 nan 8.370 nan 0.000 0.404 146 F N 0.066 119.950 119.950 -0.110 0.000 2.663 146 F HA 0.336 4.864 4.527 0.001 0.000 0.299 146 F C 2.264 177.974 175.800 -0.150 0.000 1.143 146 F CA 0.282 58.155 58.000 -0.211 0.000 1.387 146 F CB 0.518 39.472 39.000 -0.077 0.000 1.019 146 F HN 0.354 nan 8.300 nan 0.000 0.523 147 G N -0.646 108.134 108.800 -0.033 0.000 2.776 147 G HA2 -0.088 3.872 3.960 0.000 0.000 0.209 147 G HA3 -0.088 3.872 3.960 0.000 0.000 0.209 147 G C 1.175 176.044 174.900 -0.052 0.000 1.145 147 G CA 0.458 45.545 45.100 -0.022 0.000 0.791 147 G HN 0.304 nan 8.290 nan 0.000 0.530 148 L N 0.074 121.222 121.223 -0.125 0.000 3.016 148 L HA 0.603 4.944 4.340 0.000 0.000 0.267 148 L C 1.347 178.182 176.870 -0.060 0.000 1.182 148 L CA -0.590 54.209 54.840 -0.068 0.000 0.997 148 L CB 0.186 42.207 42.059 -0.063 0.000 1.354 148 L HN 0.130 nan 8.230 nan 0.000 0.569 149 A N 0.741 123.513 122.820 -0.079 0.000 2.296 149 A HA 0.718 5.038 4.320 0.000 0.000 0.264 149 A C 0.098 177.706 177.584 0.040 0.000 1.097 149 A CA -0.129 51.906 52.037 -0.003 0.000 0.811 149 A CB 0.382 19.445 19.000 0.106 0.000 1.072 149 A HN 0.411 nan 8.150 nan 0.000 0.495 150 R N -1.065 119.477 120.500 0.071 0.000 2.604 150 R HA 0.586 4.926 4.340 0.000 0.000 0.261 150 R C -0.957 175.379 176.300 0.060 0.000 1.080 150 R CA 0.068 56.177 56.100 0.015 0.000 0.917 150 R CB 0.791 31.035 30.300 -0.093 0.000 1.252 150 R HN 1.245 nan 8.270 nan 0.000 0.456 151 A N 3.688 126.510 122.820 0.003 0.000 2.409 151 A HA 0.513 4.833 4.320 0.000 0.000 0.267 151 A C -0.421 177.146 177.584 -0.027 0.000 1.127 151 A CA -0.376 51.652 52.037 -0.016 0.000 0.795 151 A CB -0.389 18.583 19.000 -0.048 0.000 1.061 151 A HN 0.607 nan 8.150 nan 0.000 0.502 152 F N 1.482 121.392 119.950 -0.066 0.000 2.557 152 F HA 0.873 5.400 4.527 0.000 0.000 0.336 152 F C 0.427 176.254 175.800 0.046 0.000 1.058 152 F CA -0.826 57.152 58.000 -0.038 0.000 0.988 152 F CB 1.058 40.071 39.000 0.022 0.000 1.275 152 F HN 0.630 nan 8.300 nan 0.000 0.488 153 G N 0.324 109.309 108.800 0.308 0.000 2.489 153 G HA2 0.589 4.549 3.960 0.000 0.000 0.327 153 G HA3 0.589 4.549 3.960 0.000 0.000 0.327 153 G C -1.831 173.167 174.900 0.164 0.000 1.189 153 G CA -1.050 44.124 45.100 0.123 0.000 0.962 153 G HN 0.675 nan 8.290 nan 0.000 0.486 154 V N 2.595 122.546 119.914 0.062 0.000 2.435 154 V HA 0.400 4.520 4.120 0.000 0.000 0.290 154 V C -1.105 175.003 176.094 0.024 0.000 1.030 154 V CA -1.069 61.272 62.300 0.069 0.000 0.881 154 V CB 1.187 33.027 31.823 0.029 0.000 0.983 154 V HN 0.898 nan 8.190 nan 0.000 0.445 155 P HA 0.025 nan 4.420 nan 0.000 0.268 155 P C -0.234 177.050 177.300 -0.026 0.000 1.189 155 P CA 0.143 63.225 63.100 -0.029 0.000 0.771 155 P CB 0.472 32.110 31.700 -0.103 0.000 0.822 156 V N 0.210 120.092 119.914 -0.052 0.000 3.051 156 V HA 0.334 4.454 4.120 0.000 0.000 0.306 156 V C 0.870 176.815 176.094 -0.248 0.000 1.083 156 V CA -0.472 61.803 62.300 -0.043 0.000 1.104 156 V CB 0.195 31.972 31.823 -0.077 0.000 1.027 156 V HN 0.579 nan 8.190 nan 0.000 0.483 157 R N 0.792 121.106 120.500 -0.310 0.000 2.730 157 R HA 0.478 4.818 4.340 0.000 0.000 0.228 157 R C 0.006 176.025 176.300 -0.467 0.000 1.312 157 R CA -0.681 55.275 56.100 -0.239 0.000 1.093 157 R CB 0.734 30.968 30.300 -0.110 0.000 1.583 157 R HN 0.843 nan 8.270 nan 0.000 0.535 158 T N 1.331 115.764 114.554 -0.201 0.000 2.916 158 T HA 0.190 4.541 4.350 0.000 0.000 0.303 158 T C -0.830 173.639 174.700 -0.386 0.000 1.025 158 T CA 0.577 62.491 62.100 -0.310 0.000 1.142 158 T CB 0.072 68.852 68.868 -0.148 0.000 0.947 158 T HN 0.175 nan 8.240 nan 0.000 0.544 162 E N 2.511 122.667 120.200 -0.074 0.000 1.856 162 E HA 0.430 4.780 4.350 0.000 0.000 0.263 162 E C -0.765 175.782 176.600 -0.088 0.000 1.137 162 E CA -0.023 56.293 56.400 -0.139 0.000 1.007 162 E CB 1.675 31.366 29.700 -0.014 0.000 1.117 162 E HN 0.109 nan 8.360 nan 0.000 0.438 163 V N 1.748 121.573 119.914 -0.150 0.000 3.007 163 V HA 0.465 4.585 4.120 0.000 0.000 0.311 163 V C -0.868 175.164 176.094 -0.103 0.000 1.120 163 V CA -1.027 61.220 62.300 -0.088 0.000 0.980 163 V CB 2.220 33.997 31.823 -0.076 0.000 1.033 163 V HN 0.370 nan 8.190 nan 0.000 0.429 164 V N 2.536 122.429 119.914 -0.036 0.000 3.478 164 V HA -0.162 3.959 4.120 0.000 0.000 0.498 164 V C 0.141 176.255 176.094 0.033 0.000 0.682 164 V CA 0.462 62.772 62.300 0.017 0.000 2.047 164 V CB -1.258 30.578 31.823 0.021 0.000 2.481 164 V HN 1.073 nan 8.190 nan 0.000 0.507 165 T N 6.368 120.970 114.554 0.079 0.000 2.902 165 T HA 0.200 4.551 4.350 0.000 0.000 0.301 165 T C 1.137 175.907 174.700 0.117 0.000 1.012 165 T CA 0.444 62.586 62.100 0.071 0.000 1.151 165 T CB 0.814 69.739 68.868 0.095 0.000 0.946 165 T HN 0.859 nan 8.240 nan 0.000 0.542 166 L N 3.956 125.191 121.223 0.021 0.000 2.058 166 L HA -0.195 4.146 4.340 0.000 0.000 0.226 166 L C 1.872 178.857 176.870 0.191 0.000 1.089 166 L CA 2.172 57.050 54.840 0.064 0.000 0.799 166 L CB -0.706 41.375 42.059 0.037 0.000 0.900 166 L HN 0.783 nan 8.230 nan 0.000 0.442 167 W N -1.348 119.902 121.300 -0.084 0.000 2.392 167 W HA -0.162 4.499 4.660 0.000 0.000 0.279 167 W C 2.158 178.416 176.519 -0.435 0.000 1.225 167 W CA 0.829 57.996 57.345 -0.297 0.000 1.233 167 W CB -1.154 27.998 29.460 -0.513 0.000 1.122 167 W HN 0.314 nan 8.180 nan 0.000 0.561 168 Y N -0.915 119.601 120.300 0.360 0.000 2.485 168 Y HA 0.255 4.805 4.550 0.000 0.000 0.260 168 Y C 1.276 177.374 175.900 0.330 0.000 1.173 168 Y CA -0.606 57.697 58.100 0.338 0.000 1.252 168 Y CB -0.421 38.163 38.460 0.206 0.000 1.123 168 Y HN -0.332 nan 8.280 nan 0.000 0.524 169 R N 1.870 122.518 120.500 0.245 0.000 2.347 169 R HA 0.496 4.836 4.340 0.000 0.000 0.304 169 R C 0.234 176.423 176.300 -0.186 0.000 1.072 169 R CA -0.196 55.935 56.100 0.052 0.000 0.980 169 R CB 0.428 30.712 30.300 -0.026 0.000 0.986 169 R HN 0.234 nan 8.270 nan 0.000 0.448 170 A N 6.220 128.812 122.820 -0.380 0.000 2.466 170 A HA 0.167 4.487 4.320 0.000 0.000 0.238 170 A C -1.594 175.620 177.584 -0.616 0.000 1.074 170 A CA -1.116 50.396 52.037 -0.875 0.000 0.774 170 A CB 0.112 18.839 19.000 -0.455 0.000 1.015 170 A HN 0.720 nan 8.150 nan 0.000 0.498 171 P HA -0.108 nan 4.420 nan 0.000 0.225 171 P C 0.897 178.289 177.300 0.153 0.000 1.156 171 P CA 1.122 64.109 63.100 -0.188 0.000 0.787 171 P CB 0.150 31.855 31.700 0.009 0.000 0.802 172 E N 0.508 120.799 120.200 0.152 0.000 2.274 172 E HA -0.072 4.278 4.350 0.000 0.000 0.194 172 E C 1.924 178.640 176.600 0.193 0.000 0.996 172 E CA 0.651 57.261 56.400 0.350 0.000 0.840 172 E CB -0.934 28.989 29.700 0.373 0.000 0.772 172 E HN 0.305 nan 8.360 nan 0.000 0.491 173 I N 0.803 121.394 120.570 0.034 0.000 2.333 173 I HA -0.160 4.010 4.170 0.000 0.000 0.246 173 I C 2.527 178.708 176.117 0.106 0.000 1.106 173 I CA 0.531 61.840 61.300 0.015 0.000 1.411 173 I CB -0.132 37.744 38.000 -0.205 0.000 1.082 173 I HN 0.001 nan 8.210 nan 0.000 0.420 174 L N 0.233 121.482 121.223 0.044 0.000 2.131 174 L HA -0.169 4.171 4.340 0.000 0.000 0.210 174 L C 2.178 179.131 176.870 0.139 0.000 1.092 174 L CA 1.194 56.070 54.840 0.059 0.000 0.759 174 L CB -0.291 41.746 42.059 -0.037 0.000 0.903 174 L HN 0.268 nan 8.230 nan 0.000 0.435 175 L N -0.355 120.974 121.223 0.177 0.000 2.599 175 L HA 0.109 4.449 4.340 0.000 0.000 0.230 175 L C 1.293 178.247 176.870 0.138 0.000 1.141 175 L CA 0.430 55.386 54.840 0.193 0.000 0.877 175 L CB -0.542 41.646 42.059 0.214 0.000 1.009 175 L HN 0.495 nan 8.230 nan 0.000 0.447 176 G N 0.052 108.946 108.800 0.156 0.000 2.176 176 G HA2 -0.326 3.634 3.960 0.000 0.000 0.252 176 G HA3 -0.326 3.634 3.960 0.000 0.000 0.252 176 G C 0.396 175.339 174.900 0.072 0.000 1.024 176 G CA 0.194 45.346 45.100 0.086 0.000 0.755 176 G HN 0.390 nan 8.290 nan 0.000 0.507 177 C N -0.129 119.244 119.300 0.121 0.000 2.597 177 C HA 0.326 4.787 4.460 0.000 0.000 0.412 177 C C 2.401 177.397 174.990 0.011 0.000 1.348 177 C CA 0.995 60.064 59.018 0.085 0.000 1.769 177 C CB 0.455 28.305 27.740 0.183 0.000 2.641 177 C HN 0.699 nan 8.230 nan 0.000 0.612 178 K N 2.474 122.774 120.400 -0.166 0.000 2.057 178 K HA -0.076 4.245 4.320 0.000 0.000 0.207 178 K C -0.397 175.859 176.600 -0.573 0.000 1.049 178 K CA 1.510 57.527 56.287 -0.450 0.000 0.931 178 K CB -0.038 32.017 32.500 -0.741 0.000 0.714 178 K HN 0.770 nan 8.250 nan 0.000 0.440 179 Y N -0.108 120.196 120.300 0.006 0.000 2.393 179 Y HA 0.304 4.855 4.550 0.001 0.000 0.341 179 Y C -0.511 175.420 175.900 0.053 0.000 0.988 179 Y CA -1.364 56.688 58.100 -0.081 0.000 1.078 179 Y CB 1.279 39.685 38.460 -0.090 0.000 1.203 179 Y HN 0.023 nan 8.280 nan 0.000 0.453 180 Y N -1.116 119.283 120.300 0.165 0.000 2.609 180 Y HA 0.884 5.435 4.550 0.000 0.000 0.342 180 Y C -0.426 175.519 175.900 0.075 0.000 1.058 180 Y CA -1.126 57.046 58.100 0.121 0.000 1.055 180 Y CB 1.846 40.371 38.460 0.109 0.000 1.292 180 Y HN 0.565 nan 8.280 nan 0.000 0.476 181 S N -0.870 114.957 115.700 0.212 0.000 3.888 181 S HA 0.229 4.699 4.470 0.000 0.000 0.307 181 S C 0.979 175.518 174.600 -0.101 0.000 1.122 181 S CA 0.032 58.201 58.200 -0.051 0.000 1.197 181 S CB 0.377 63.460 63.200 -0.195 0.000 1.533 181 S HN 1.074 nan 8.310 nan 0.000 0.696 182 T N 0.972 115.299 114.554 -0.378 0.000 2.849 182 T HA -0.011 4.339 4.350 0.000 0.000 0.270 182 T C 1.774 176.425 174.700 -0.082 0.000 1.066 182 T CA 1.665 63.470 62.100 -0.492 0.000 1.130 182 T CB -0.959 67.436 68.868 -0.788 0.000 0.864 182 T HN 0.740 nan 8.240 nan 0.000 0.481 183 A N 1.792 124.614 122.820 0.002 0.000 2.024 183 A HA 0.025 4.346 4.320 0.000 0.000 0.220 183 A C 2.697 180.383 177.584 0.170 0.000 1.164 183 A CA 1.798 53.899 52.037 0.107 0.000 0.643 183 A CB -1.138 17.914 19.000 0.087 0.000 0.806 183 A HN 0.885 nan 8.150 nan 0.000 0.451 184 V N -2.259 117.741 119.914 0.143 0.000 2.515 184 V HA -0.169 3.952 4.120 0.000 0.000 0.250 184 V C 1.665 177.886 176.094 0.211 0.000 1.058 184 V CA 2.371 64.755 62.300 0.140 0.000 1.064 184 V CB -0.690 31.139 31.823 0.009 0.000 0.675 184 V HN 0.385 nan 8.190 nan 0.000 0.461 185 D N 0.605 121.142 120.400 0.229 0.000 2.149 185 D HA -0.022 4.618 4.640 0.000 0.000 0.201 185 D C 2.263 178.694 176.300 0.219 0.000 0.972 185 D CA 1.347 55.486 54.000 0.231 0.000 0.835 185 D CB -0.098 40.893 40.800 0.319 0.000 0.966 185 D HN 0.404 nan 8.370 nan 0.000 0.476 186 I N 0.619 121.339 120.570 0.250 0.000 2.208 186 I HA -0.257 3.913 4.170 0.000 0.000 0.245 186 I C 2.406 178.643 176.117 0.200 0.000 1.097 186 I CA 0.910 62.328 61.300 0.197 0.000 1.363 186 I CB -1.006 37.106 38.000 0.186 0.000 1.051 186 I HN 0.294 nan 8.210 nan 0.000 0.413 187 W N 2.058 123.416 121.300 0.098 0.000 2.317 187 W HA -0.273 4.387 4.660 0.000 0.000 0.318 187 W C 2.698 179.302 176.519 0.142 0.000 1.227 187 W CA 2.158 59.566 57.345 0.105 0.000 1.269 187 W CB -0.385 29.125 29.460 0.084 0.000 1.155 187 W HN 0.116 nan 8.180 nan 0.000 0.484 188 S N 1.263 117.203 115.700 0.401 0.000 2.359 188 S HA -0.235 4.235 4.470 0.000 0.000 0.223 188 S C 1.954 176.664 174.600 0.183 0.000 1.039 188 S CA 1.861 60.261 58.200 0.332 0.000 1.042 188 S CB -0.937 62.405 63.200 0.236 0.000 0.915 188 S HN 0.266 nan 8.310 nan 0.000 0.439 189 L N 0.874 122.156 121.223 0.098 0.000 2.127 189 L HA -0.120 4.221 4.340 0.000 0.000 0.211 189 L C 2.728 179.643 176.870 0.074 0.000 1.089 189 L CA 1.238 56.113 54.840 0.059 0.000 0.757 189 L CB -1.227 40.849 42.059 0.030 0.000 0.899 189 L HN 0.449 nan 8.230 nan 0.000 0.434 190 G N -0.873 107.935 108.800 0.014 0.000 2.422 190 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 190 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 190 G C 1.620 176.460 174.900 -0.101 0.000 1.146 190 G CA 0.884 45.957 45.100 -0.045 0.000 0.769 190 G HN 0.395 nan 8.290 nan 0.000 0.547 191 C N 0.151 119.390 119.300 -0.102 0.000 2.446 191 C HA 0.107 4.568 4.460 0.000 0.000 0.277 191 C C 2.803 177.832 174.990 0.065 0.000 1.275 191 C CA 0.354 59.333 59.018 -0.066 0.000 1.727 191 C CB -0.859 26.953 27.740 0.120 0.000 2.010 191 C HN 0.467 nan 8.230 nan 0.000 0.486 192 I N -0.039 120.632 120.570 0.168 0.000 2.439 192 I HA -0.138 4.033 4.170 0.000 0.000 0.251 192 I C 2.340 178.563 176.117 0.177 0.000 1.139 192 I CA 1.134 62.537 61.300 0.171 0.000 1.438 192 I CB -0.436 37.620 38.000 0.094 0.000 1.085 192 I HN 0.264 nan 8.210 nan 0.000 0.427 193 F N 2.235 122.174 119.950 -0.019 0.000 2.102 193 F HA -0.179 4.349 4.527 0.000 0.000 0.298 193 F C 2.431 178.182 175.800 -0.082 0.000 1.105 193 F CA 1.301 59.286 58.000 -0.026 0.000 1.239 193 F CB -0.869 38.093 39.000 -0.065 0.000 0.991 193 F HN 0.015 nan 8.300 nan 0.000 0.474 194 A N 0.130 122.798 122.820 -0.254 0.000 1.883 194 A HA -0.269 4.051 4.320 0.000 0.000 0.217 194 A C 2.296 179.726 177.584 -0.257 0.000 1.186 194 A CA 1.913 53.691 52.037 -0.432 0.000 0.624 194 A CB -1.152 17.560 19.000 -0.480 0.000 0.822 194 A HN 0.594 nan 8.150 nan 0.000 0.444 195 E N -0.672 119.451 120.200 -0.129 0.000 2.077 195 E HA -0.184 4.166 4.350 0.000 0.000 0.193 195 E C 2.073 178.667 176.600 -0.010 0.000 0.989 195 E CA 1.357 57.721 56.400 -0.060 0.000 0.800 195 E CB -0.221 29.509 29.700 0.050 0.000 0.746 195 E HN 0.640 nan 8.360 nan 0.000 0.452 196 M N 0.070 119.706 119.600 0.061 0.000 2.149 196 M HA -0.172 4.308 4.480 0.000 0.000 0.261 196 M C 2.270 178.595 176.300 0.042 0.000 1.064 196 M CA 1.072 56.438 55.300 0.110 0.000 1.102 196 M CB -0.041 32.700 32.600 0.235 0.000 1.369 196 M HN 0.119 nan 8.290 nan 0.000 0.408 197 V N 0.024 119.917 119.914 -0.036 0.000 2.270 197 V HA -0.213 3.907 4.120 0.000 0.000 0.245 197 V C 2.511 178.538 176.094 -0.113 0.000 1.043 197 V CA 2.348 64.589 62.300 -0.098 0.000 1.014 197 V CB -1.023 30.645 31.823 -0.257 0.000 0.645 197 V HN 0.625 nan 8.190 nan 0.000 0.447 198 T N -3.466 110.999 114.554 -0.149 0.000 3.057 198 T HA 0.085 4.435 4.350 0.000 0.000 0.254 198 T C 1.147 175.782 174.700 -0.109 0.000 1.094 198 T CA 0.367 62.379 62.100 -0.145 0.000 1.088 198 T CB -0.005 68.746 68.868 -0.194 0.000 0.934 198 T HN 0.447 nan 8.240 nan 0.000 0.497 199 R N 0.439 120.889 120.500 -0.084 0.000 3.919 199 R HA -0.123 4.217 4.340 0.000 0.000 0.412 199 R C -0.052 176.210 176.300 -0.064 0.000 1.102 199 R CA 1.148 57.212 56.100 -0.061 0.000 1.082 199 R CB -1.685 28.578 30.300 -0.062 0.000 1.671 199 R HN 0.801 nan 8.270 nan 0.000 0.540 200 R N -0.986 119.459 120.500 -0.093 0.000 2.710 200 R HA 0.722 5.063 4.340 0.000 0.000 0.270 200 R C -0.894 175.316 176.300 -0.150 0.000 1.021 200 R CA -0.359 55.679 56.100 -0.102 0.000 0.889 200 R CB 1.266 31.492 30.300 -0.124 0.000 1.243 200 R HN 0.039 nan 8.270 nan 0.000 0.464 201 A N 1.944 124.665 122.820 -0.164 0.000 2.584 201 A HA 0.032 4.352 4.320 0.000 0.000 0.239 201 A C 0.906 178.246 177.584 -0.406 0.000 1.043 201 A CA -0.305 51.583 52.037 -0.250 0.000 0.756 201 A CB 0.128 18.823 19.000 -0.509 0.000 0.963 201 A HN 0.713 nan 8.150 nan 0.000 0.511 202 L N 2.393 123.329 121.223 -0.478 0.000 2.072 202 L HA 0.173 4.514 4.340 0.000 0.000 0.205 202 L C 0.217 176.585 176.870 -0.836 0.000 1.079 202 L CA 1.787 56.180 54.840 -0.746 0.000 0.752 202 L CB -0.277 41.172 42.059 -1.016 0.000 0.906 202 L HN 0.600 nan 8.230 nan 0.000 0.436 203 F N 1.161 120.889 119.950 -0.371 0.000 2.550 203 F HA 0.407 4.934 4.527 0.000 0.000 0.348 203 F C -2.079 173.341 175.800 -0.633 0.000 1.219 203 F CA -2.585 55.199 58.000 -0.361 0.000 1.203 203 F CB 0.247 39.150 39.000 -0.161 0.000 1.436 203 F HN -0.003 nan 8.300 nan 0.000 0.541 204 P HA 0.125 nan 4.420 nan 0.000 0.226 204 P C 0.725 177.592 177.300 -0.721 0.000 1.783 204 P CA 0.301 62.407 63.100 -1.657 0.000 0.980 204 P CB 0.203 31.055 31.700 -1.414 0.000 1.967 205 G N 1.975 110.625 108.800 -0.250 0.000 2.667 205 G HA2 0.103 4.063 3.960 0.000 0.000 0.250 205 G HA3 0.103 4.063 3.960 0.000 0.000 0.250 205 G C 0.332 175.383 174.900 0.252 0.000 1.212 205 G CA -0.337 44.784 45.100 0.036 0.000 0.874 205 G HN 0.320 nan 8.290 nan 0.000 0.561 206 D N -2.852 117.622 120.400 0.122 0.000 2.469 206 D HA 0.253 4.893 4.640 0.000 0.000 0.215 206 D C 0.605 176.940 176.300 0.059 0.000 1.154 206 D CA 0.354 54.432 54.000 0.130 0.000 0.832 206 D CB 0.482 41.341 40.800 0.098 0.000 1.008 206 D HN 0.560 nan 8.370 nan 0.000 0.506 207 S N -1.546 114.170 115.700 0.025 0.000 2.636 207 S HA 0.221 4.692 4.470 0.000 0.000 0.266 207 S C 0.313 174.882 174.600 -0.052 0.000 1.147 207 S CA -0.910 57.281 58.200 -0.015 0.000 0.815 207 S CB 1.022 64.200 63.200 -0.037 0.000 1.119 207 S HN -0.118 nan 8.310 nan 0.000 0.470 208 E N -0.103 120.059 120.200 -0.063 0.000 2.110 208 E HA -0.125 4.226 4.350 0.000 0.000 0.193 208 E C 1.602 178.084 176.600 -0.197 0.000 0.988 208 E CA 1.503 57.847 56.400 -0.093 0.000 0.804 208 E CB -0.272 29.398 29.700 -0.050 0.000 0.745 208 E HN 0.554 nan 8.360 nan 0.000 0.458 209 I N 1.428 121.844 120.570 -0.257 0.000 2.500 209 I HA -0.179 3.991 4.170 0.000 0.000 0.252 209 I C 1.831 177.562 176.117 -0.644 0.000 1.142 209 I CA 1.325 62.315 61.300 -0.517 0.000 1.451 209 I CB 0.030 37.745 38.000 -0.476 0.000 1.093 209 I HN -0.076 nan 8.210 nan 0.000 0.430 210 D N -0.469 119.725 120.400 -0.344 0.000 2.178 210 D HA -0.272 4.369 4.640 0.000 0.000 0.202 210 D C 2.139 178.326 176.300 -0.187 0.000 0.974 210 D CA 1.107 54.974 54.000 -0.221 0.000 0.841 210 D CB -0.006 40.733 40.800 -0.101 0.000 0.953 210 D HN 0.379 nan 8.370 nan 0.000 0.478 211 Q N -0.132 119.560 119.800 -0.180 0.000 2.119 211 Q HA -0.019 4.321 4.340 0.000 0.000 0.201 211 Q C 2.096 177.934 176.000 -0.270 0.000 0.972 211 Q CA 1.076 56.791 55.803 -0.145 0.000 0.847 211 Q CB -0.343 28.353 28.738 -0.070 0.000 0.903 211 Q HN 0.390 nan 8.270 nan 0.000 0.433 212 L N -0.633 120.358 121.223 -0.386 0.000 2.027 212 L HA -0.138 4.202 4.340 0.000 0.000 0.206 212 L C 2.019 178.473 176.870 -0.694 0.000 1.074 212 L CA 0.977 55.436 54.840 -0.635 0.000 0.745 212 L CB -0.426 41.189 42.059 -0.740 0.000 0.898 212 L HN 0.287 nan 8.230 nan 0.000 0.433 213 F N 0.549 120.116 119.950 -0.639 0.000 2.126 213 F HA -0.220 4.307 4.527 0.000 0.000 0.299 213 F C 2.726 178.275 175.800 -0.418 0.000 1.096 213 F CA 1.181 58.924 58.000 -0.429 0.000 1.255 213 F CB -1.086 37.809 39.000 -0.176 0.000 0.997 213 F HN 0.046 nan 8.300 nan 0.000 0.479 214 R N 0.185 120.599 120.500 -0.143 0.000 2.083 214 R HA -0.172 4.169 4.340 0.000 0.000 0.237 214 R C 2.295 178.517 176.300 -0.130 0.000 1.137 214 R CA 1.720 57.752 56.100 -0.113 0.000 0.951 214 R CB -0.652 29.642 30.300 -0.010 0.000 0.851 214 R HN 0.268 nan 8.270 nan 0.000 0.434 215 I N 0.132 120.464 120.570 -0.396 0.000 2.208 215 I HA -0.281 3.889 4.170 0.000 0.000 0.245 215 I C 1.817 178.005 176.117 0.119 0.000 1.097 215 I CA 1.199 62.182 61.300 -0.528 0.000 1.363 215 I CB -0.326 37.370 38.000 -0.507 0.000 1.051 215 I HN 0.056 nan 8.210 nan 0.000 0.413 216 F N 1.270 121.254 119.950 0.057 0.000 2.171 216 F HA -0.137 4.390 4.527 0.000 0.000 0.300 216 F C 2.618 178.460 175.800 0.071 0.000 1.090 216 F CA 1.131 59.245 58.000 0.189 0.000 1.293 216 F CB -1.190 37.987 39.000 0.294 0.000 1.013 216 F HN 0.033 nan 8.300 nan 0.000 0.486 217 R N -0.840 119.598 120.500 -0.104 0.000 2.148 217 R HA -0.052 4.288 4.340 0.000 0.000 0.223 217 R C 1.942 178.215 176.300 -0.045 0.000 1.088 217 R CA 1.551 57.433 56.100 -0.363 0.000 0.985 217 R CB -0.553 29.331 30.300 -0.692 0.000 0.880 217 R HN 0.206 nan 8.270 nan 0.000 0.451 218 T N 0.596 115.215 114.554 0.109 0.000 2.939 218 T HA 0.125 4.476 4.350 0.000 0.000 0.254 218 T C 1.581 176.429 174.700 0.246 0.000 1.041 218 T CA 0.631 62.838 62.100 0.178 0.000 1.142 218 T CB 0.231 69.286 68.868 0.311 0.000 0.874 218 T HN 0.093 nan 8.240 nan 0.000 0.452 219 L N 0.386 121.797 121.223 0.313 0.000 2.640 219 L HA 0.404 4.744 4.340 0.000 0.000 0.230 219 L C 0.990 178.091 176.870 0.386 0.000 1.123 219 L CA -0.281 54.757 54.840 0.330 0.000 0.900 219 L CB -0.063 42.139 42.059 0.239 0.000 1.146 219 L HN 0.410 nan 8.230 nan 0.000 0.484 220 G N 0.435 109.457 108.800 0.369 0.000 2.907 220 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 220 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 220 G C -0.295 174.752 174.900 0.246 0.000 1.115 220 G CA -0.915 44.364 45.100 0.299 0.000 0.760 220 G HN -0.080 nan 8.290 nan 0.000 0.620 221 T N 5.307 119.902 114.554 0.069 0.000 2.799 221 T HA 0.469 4.820 4.350 0.000 0.000 0.296 221 T C -1.215 173.245 174.700 -0.402 0.000 0.947 221 T CA 0.147 62.010 62.100 -0.395 0.000 1.141 221 T CB 1.098 69.798 68.868 -0.280 0.000 0.891 221 T HN 0.636 nan 8.240 nan 0.000 0.533 222 P HA 0.276 nan 4.420 nan 0.000 0.271 222 P C -0.899 176.247 177.300 -0.257 0.000 1.218 222 P CA -0.369 62.437 63.100 -0.491 0.000 0.780 222 P CB 0.828 32.059 31.700 -0.781 0.000 0.901 223 D N -0.268 120.048 120.400 -0.139 0.000 2.614 223 D HA 0.149 4.789 4.640 0.000 0.000 0.264 223 D C 0.867 177.111 176.300 -0.095 0.000 1.092 223 D CA -0.629 53.297 54.000 -0.124 0.000 1.071 223 D CB 0.197 40.954 40.800 -0.073 0.000 1.443 223 D HN 0.113 nan 8.370 nan 0.000 0.528 224 E N -0.422 119.713 120.200 -0.109 0.000 2.219 224 E HA -0.091 4.259 4.350 0.000 0.000 0.198 224 E C 1.946 178.550 176.600 0.006 0.000 0.998 224 E CA 0.793 57.150 56.400 -0.072 0.000 0.818 224 E CB -0.162 29.489 29.700 -0.082 0.000 0.741 224 E HN 0.359 nan 8.360 nan 0.000 0.477 225 V N 0.743 120.667 119.914 0.016 0.000 2.379 225 V HA -0.150 3.970 4.120 0.000 0.000 0.245 225 V C 2.419 178.570 176.094 0.094 0.000 1.044 225 V CA 1.468 63.796 62.300 0.047 0.000 1.036 225 V CB -0.288 31.555 31.823 0.032 0.000 0.664 225 V HN 0.159 nan 8.190 nan 0.000 0.453 226 V N -1.548 118.432 119.914 0.110 0.000 2.591 226 V HA -0.027 4.093 4.120 0.000 0.000 0.249 226 V C 0.445 176.720 176.094 0.301 0.000 1.053 226 V CA 1.051 63.453 62.300 0.170 0.000 1.068 226 V CB 0.395 32.309 31.823 0.151 0.000 0.689 226 V HN 0.694 nan 8.190 nan 0.000 0.462 227 W N 2.325 123.639 121.300 0.024 0.000 2.534 227 W HA 0.539 5.199 4.660 0.000 0.000 0.292 227 W C -3.251 173.265 176.519 -0.004 0.000 1.027 227 W CA -3.308 54.067 57.345 0.049 0.000 1.304 227 W CB 0.705 30.195 29.460 0.051 0.000 1.187 227 W HN 0.079 nan 8.180 nan 0.000 0.356 228 P HA 0.273 nan 4.420 nan 0.000 0.263 228 P C 0.847 178.141 177.300 -0.009 0.000 1.195 228 P CA 2.300 65.449 63.100 0.081 0.000 0.762 228 P CB 0.893 32.656 31.700 0.104 0.000 0.799 229 G N 1.602 110.315 108.800 -0.146 0.000 2.232 229 G HA2 -0.313 3.647 3.960 0.000 0.000 0.226 229 G HA3 -0.313 3.647 3.960 0.000 0.000 0.226 229 G C 0.944 175.575 174.900 -0.448 0.000 0.996 229 G CA 0.216 45.188 45.100 -0.215 0.000 0.626 229 G HN 0.369 nan 8.290 nan 0.000 0.509 230 V N 0.795 120.290 119.914 -0.697 0.000 2.282 230 V HA -0.162 3.959 4.120 0.000 0.000 0.249 230 V C 3.032 178.577 176.094 -0.916 0.000 1.057 230 V CA 3.272 64.971 62.300 -1.002 0.000 1.032 230 V CB -1.900 29.358 31.823 -0.941 0.000 0.645 230 V HN 1.075 nan 8.190 nan 0.000 0.447 231 T N -2.405 111.607 114.554 -0.903 0.000 3.113 231 T HA -0.015 4.335 4.350 0.000 0.000 0.263 231 T C 1.498 175.875 174.700 -0.539 0.000 1.143 231 T CA 1.207 62.597 62.100 -1.183 0.000 1.090 231 T CB -0.296 68.116 68.868 -0.761 0.000 0.922 231 T HN 0.479 nan 8.240 nan 0.000 0.521 232 S N 0.779 116.261 115.700 -0.362 0.000 2.556 232 S HA 0.398 4.868 4.470 0.000 0.000 0.216 232 S C 0.620 175.134 174.600 -0.144 0.000 0.970 232 S CA -0.388 57.699 58.200 -0.190 0.000 0.912 232 S CB -0.298 62.814 63.200 -0.146 0.000 0.790 232 S HN 0.519 nan 8.310 nan 0.000 0.504 233 M N 2.115 121.609 119.600 -0.177 0.000 2.248 233 M HA 0.125 4.605 4.480 0.000 0.000 0.337 233 M C -1.588 174.706 176.300 -0.010 0.000 1.121 233 M CA -1.623 53.622 55.300 -0.091 0.000 1.155 233 M CB -0.028 32.495 32.600 -0.128 0.000 1.514 233 M HN -0.118 nan 8.290 nan 0.000 0.452 234 P HA -0.181 nan 4.420 nan 0.000 0.216 234 P C 0.185 177.492 177.300 0.012 0.000 1.154 234 P CA 1.485 64.575 63.100 -0.017 0.000 0.865 234 P CB 0.139 31.812 31.700 -0.045 0.000 0.789 235 D N -3.259 117.177 120.400 0.059 0.000 2.402 235 D HA 0.031 4.671 4.640 0.000 0.000 0.216 235 D C 0.206 176.594 176.300 0.147 0.000 1.128 235 D CA -0.280 53.770 54.000 0.083 0.000 0.833 235 D CB -0.254 40.604 40.800 0.096 0.000 0.971 235 D HN 0.214 nan 8.370 nan 0.000 0.503 236 Y N 2.230 122.529 120.300 -0.003 0.000 2.411 236 Y HA 0.130 4.681 4.550 0.001 0.000 0.333 236 Y C -0.013 175.624 175.900 -0.439 0.000 1.186 236 Y CA 0.057 58.117 58.100 -0.067 0.000 1.381 236 Y CB 0.563 38.961 38.460 -0.103 0.000 1.273 236 Y HN -0.375 nan 8.280 nan 0.000 0.546 237 K N 7.687 126.874 120.400 -2.023 0.000 2.426 237 K HA 0.249 4.569 4.320 0.000 0.000 0.254 237 K C -2.276 173.486 176.600 -1.397 0.000 0.936 237 K CA -2.059 53.426 56.287 -1.337 0.000 0.801 237 K CB 1.705 33.571 32.500 -1.057 0.000 1.139 237 K HN 0.389 nan 8.250 nan 0.000 0.424 238 P HA -0.113 nan 4.420 nan 0.000 0.228 238 P C 0.602 177.743 177.300 -0.264 0.000 1.151 238 P CA 0.924 63.870 63.100 -0.256 0.000 0.770 238 P CB 0.168 31.849 31.700 -0.031 0.000 0.786 239 S N -2.256 113.269 115.700 -0.292 0.000 2.593 239 S HA 0.066 4.537 4.470 0.000 0.000 0.217 239 S C 0.563 175.139 174.600 -0.039 0.000 0.966 239 S CA -0.513 57.603 58.200 -0.140 0.000 0.914 239 S CB -0.972 62.176 63.200 -0.087 0.000 0.776 239 S HN -0.162 nan 8.310 nan 0.000 0.523 240 F N 3.664 123.519 119.950 -0.158 0.000 2.607 240 F HA 0.324 4.851 4.527 0.000 0.000 0.374 240 F C -2.042 173.567 175.800 -0.318 0.000 1.104 240 F CA -2.724 55.203 58.000 -0.121 0.000 1.296 240 F CB -0.766 38.230 39.000 -0.008 0.000 1.085 240 F HN 0.039 nan 8.300 nan 0.000 0.584 241 P HA 0.032 nan 4.420 nan 0.000 0.266 241 P C -0.794 176.066 177.300 -0.734 0.000 1.195 241 P CA -0.064 62.529 63.100 -0.846 0.000 0.768 241 P CB 0.380 31.090 31.700 -1.650 0.000 0.838 242 K N 2.919 122.984 120.400 -0.557 0.000 2.296 242 K HA 0.207 4.528 4.320 0.000 0.000 0.257 242 K C -0.458 175.994 176.600 -0.247 0.000 1.088 242 K CA -0.252 55.857 56.287 -0.297 0.000 0.980 242 K CB 0.605 33.002 32.500 -0.173 0.000 1.430 242 K HN 0.499 nan 8.250 nan 0.000 0.441 243 W N 0.904 122.176 121.300 -0.046 0.000 2.436 243 W HA 0.420 5.080 4.660 0.000 0.000 0.347 243 W C 0.397 176.924 176.519 0.013 0.000 1.136 243 W CA -0.966 56.374 57.345 -0.008 0.000 1.286 243 W CB 1.267 30.739 29.460 0.019 0.000 1.253 243 W HN 0.412 nan 8.180 nan 0.000 0.617 244 A N 2.284 125.261 122.820 0.260 0.000 2.302 244 A HA 0.475 4.795 4.320 0.000 0.000 0.285 244 A C 0.153 177.841 177.584 0.173 0.000 1.105 244 A CA -0.666 51.470 52.037 0.165 0.000 0.816 244 A CB 0.492 19.561 19.000 0.115 0.000 1.067 244 A HN 0.676 nan 8.150 nan 0.000 0.489 245 R N 1.085 121.672 120.500 0.144 0.000 2.537 245 R HA 0.122 4.462 4.340 0.000 0.000 0.280 245 R C -0.346 176.027 176.300 0.120 0.000 1.058 245 R CA 0.195 56.383 56.100 0.148 0.000 1.057 245 R CB 0.287 30.655 30.300 0.114 0.000 0.973 245 R HN 0.809 nan 8.270 nan 0.000 0.438 246 Q N 2.340 122.223 119.800 0.139 0.000 2.235 246 Q HA 0.057 4.397 4.340 0.000 0.000 0.250 246 Q C -0.885 175.210 176.000 0.157 0.000 0.909 246 Q CA -0.474 55.401 55.803 0.119 0.000 0.910 246 Q CB 1.436 30.232 28.738 0.097 0.000 1.223 246 Q HN 0.582 nan 8.270 nan 0.000 0.432 247 D N 0.710 121.176 120.400 0.110 0.000 2.417 247 D HA -0.025 4.616 4.640 0.000 0.000 0.250 247 D C 0.149 176.579 176.300 0.216 0.000 1.166 247 D CA -0.057 54.010 54.000 0.111 0.000 0.881 247 D CB 0.424 41.257 40.800 0.055 0.000 1.164 247 D HN 0.329 nan 8.370 nan 0.000 0.467 248 F N 1.906 121.824 119.950 -0.053 0.000 2.307 248 F HA -0.165 4.362 4.527 0.000 0.000 0.301 248 F C 2.671 178.417 175.800 -0.090 0.000 1.076 248 F CA 1.025 58.973 58.000 -0.086 0.000 1.383 248 F CB -1.122 37.817 39.000 -0.101 0.000 1.055 248 F HN 0.476 nan 8.300 nan 0.000 0.526 249 S N -0.311 115.454 115.700 0.108 0.000 2.399 249 S HA -0.200 4.270 4.470 0.000 0.000 0.231 249 S C 1.849 176.443 174.600 -0.011 0.000 1.022 249 S CA 1.023 59.239 58.200 0.027 0.000 0.983 249 S CB -0.422 62.790 63.200 0.020 0.000 0.803 249 S HN 0.443 nan 8.310 nan 0.000 0.480 250 K N 0.777 121.176 120.400 -0.002 0.000 2.098 250 K HA 0.144 4.464 4.320 0.000 0.000 0.203 250 K C 2.174 178.720 176.600 -0.090 0.000 1.051 250 K CA 1.031 57.296 56.287 -0.036 0.000 0.957 250 K CB -0.502 31.988 32.500 -0.017 0.000 0.738 250 K HN 0.239 nan 8.250 nan 0.000 0.447 251 V N 1.444 121.290 119.914 -0.113 0.000 2.287 251 V HA -0.132 3.989 4.120 0.000 0.000 0.248 251 V C 1.176 177.066 176.094 -0.341 0.000 1.053 251 V CA 1.245 63.391 62.300 -0.258 0.000 1.027 251 V CB -0.132 31.431 31.823 -0.432 0.000 0.646 251 V HN 0.046 nan 8.190 nan 0.000 0.447 252 V N 0.603 120.321 119.914 -0.328 0.000 2.467 252 V HA 0.248 4.368 4.120 0.000 0.000 0.260 252 V C -1.839 174.134 176.094 -0.201 0.000 0.963 252 V CA -0.768 61.337 62.300 -0.323 0.000 0.856 252 V CB 1.007 32.550 31.823 -0.466 0.000 1.087 252 V HN 0.316 nan 8.190 nan 0.000 0.467 253 P HA -0.074 nan 4.420 nan 0.000 0.216 253 P C -1.245 176.009 177.300 -0.077 0.000 1.153 253 P CA 1.532 64.577 63.100 -0.091 0.000 0.858 253 P CB -0.592 31.061 31.700 -0.079 0.000 0.789 254 P HA 0.011 nan 4.420 nan 0.000 0.233 254 P C 0.170 177.441 177.300 -0.048 0.000 1.167 254 P CA 0.396 63.460 63.100 -0.059 0.000 0.770 254 P CB -0.103 31.561 31.700 -0.060 0.000 0.837 255 L N 1.741 122.914 121.223 -0.084 0.000 2.349 255 L HA 0.188 4.528 4.340 0.000 0.000 0.275 255 L C 0.455 177.322 176.870 -0.005 0.000 1.115 255 L CA -0.622 54.176 54.840 -0.070 0.000 0.820 255 L CB 0.041 41.976 42.059 -0.207 0.000 1.135 255 L HN -0.063 nan 8.230 nan 0.000 0.445 256 D N 2.072 122.510 120.400 0.063 0.000 2.377 256 D HA 0.001 4.642 4.640 0.000 0.000 0.245 256 D C 0.810 177.156 176.300 0.076 0.000 1.196 256 D CA -0.221 53.827 54.000 0.079 0.000 0.962 256 D CB 0.333 41.204 40.800 0.119 0.000 1.127 256 D HN 0.680 nan 8.370 nan 0.000 0.471 257 E N -0.327 119.917 120.200 0.074 0.000 2.065 257 E HA -0.312 4.038 4.350 0.000 0.000 0.201 257 E C 1.021 177.686 176.600 0.108 0.000 1.016 257 E CA 1.782 58.225 56.400 0.072 0.000 0.818 257 E CB -0.020 29.715 29.700 0.058 0.000 0.749 257 E HN 0.447 nan 8.360 nan 0.000 0.453 258 D N -0.763 119.735 120.400 0.163 0.000 2.123 258 D HA -0.129 4.511 4.640 0.000 0.000 0.196 258 D C 1.795 178.196 176.300 0.168 0.000 0.992 258 D CA 1.399 55.564 54.000 0.275 0.000 0.833 258 D CB -0.600 40.408 40.800 0.347 0.000 0.954 258 D HN 0.401 nan 8.370 nan 0.000 0.455 259 G N 0.145 108.962 108.800 0.029 0.000 2.421 259 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 259 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 259 G C 1.784 176.577 174.900 -0.178 0.000 1.143 259 G CA 0.157 45.025 45.100 -0.386 0.000 0.784 259 G HN 0.209 nan 8.290 nan 0.000 0.541 260 R N 0.360 120.838 120.500 -0.036 0.000 2.075 260 R HA -0.013 4.327 4.340 0.000 0.000 0.232 260 R C 2.926 179.273 176.300 0.078 0.000 1.126 260 R CA 1.339 57.489 56.100 0.084 0.000 0.963 260 R CB -0.317 30.060 30.300 0.128 0.000 0.858 260 R HN 0.404 nan 8.270 nan 0.000 0.435 261 S N 0.831 116.563 115.700 0.053 0.000 2.356 261 S HA -0.130 4.340 4.470 0.000 0.000 0.223 261 S C 1.917 176.511 174.600 -0.009 0.000 1.032 261 S CA 1.100 59.356 58.200 0.094 0.000 1.005 261 S CB -0.160 63.200 63.200 0.267 0.000 0.867 261 S HN 0.261 nan 8.310 nan 0.000 0.449 262 L N 1.220 122.254 121.223 -0.316 0.000 2.017 262 L HA 0.089 4.430 4.340 0.000 0.000 0.208 262 L C 2.239 179.044 176.870 -0.108 0.000 1.073 262 L CA 1.774 56.306 54.840 -0.513 0.000 0.745 262 L CB -0.873 40.632 42.059 -0.923 0.000 0.894 262 L HN 0.454 nan 8.230 nan 0.000 0.432 263 L N -0.410 120.832 121.223 0.032 0.000 2.042 263 L HA -0.202 4.138 4.340 0.000 0.000 0.210 263 L C 2.720 179.679 176.870 0.148 0.000 1.076 263 L CA 2.274 57.168 54.840 0.091 0.000 0.749 263 L CB -0.946 41.055 42.059 -0.098 0.000 0.893 263 L HN 0.619 nan 8.230 nan 0.000 0.432 264 S N -1.837 113.999 115.700 0.226 0.000 2.428 264 S HA -0.191 4.279 4.470 0.000 0.000 0.230 264 S C 1.820 176.477 174.600 0.095 0.000 1.014 264 S CA 0.935 59.219 58.200 0.139 0.000 0.957 264 S CB -0.572 62.517 63.200 -0.185 0.000 0.784 264 S HN 0.679 nan 8.310 nan 0.000 0.499 265 Q N 0.350 120.207 119.800 0.095 0.000 2.230 265 Q HA 0.186 4.527 4.340 0.000 0.000 0.202 265 Q C 2.090 178.153 176.000 0.106 0.000 0.963 265 Q CA 1.092 56.974 55.803 0.132 0.000 0.866 265 Q CB -0.333 28.469 28.738 0.106 0.000 0.931 265 Q HN 0.637 nan 8.270 nan 0.000 0.452 266 M N -0.199 119.436 119.600 0.057 0.000 2.419 266 M HA -0.038 4.443 4.480 0.000 0.000 0.264 266 M C 1.107 177.384 176.300 -0.040 0.000 1.082 266 M CA 1.070 56.388 55.300 0.030 0.000 1.119 266 M CB 0.291 32.895 32.600 0.007 0.000 1.398 266 M HN 0.141 nan 8.290 nan 0.000 0.453 267 L N -1.372 119.794 121.223 -0.095 0.000 2.910 267 L HA 0.204 4.545 4.340 0.000 0.000 0.252 267 L C 0.198 177.053 176.870 -0.025 0.000 1.195 267 L CA -0.463 54.179 54.840 -0.330 0.000 1.003 267 L CB -0.595 41.177 42.059 -0.479 0.000 1.328 267 L HN 0.145 nan 8.230 nan 0.000 0.540 268 H N -0.879 118.196 119.070 0.008 0.000 3.034 268 H HA -0.083 4.473 4.556 0.000 0.000 0.324 268 H C 0.775 176.106 175.328 0.005 0.000 1.015 268 H CA 0.691 56.744 56.048 0.008 0.000 1.429 268 H CB 0.556 30.330 29.762 0.020 0.000 1.429 268 H HN 0.040 nan 8.280 nan 0.000 0.585 269 Y N 1.454 121.737 120.300 -0.029 0.000 2.097 269 Y HA -0.209 4.341 4.550 0.000 0.000 0.282 269 Y C 1.412 176.762 175.900 -0.918 0.000 1.152 269 Y CA 1.832 59.760 58.100 -0.287 0.000 1.136 269 Y CB -0.166 38.224 38.460 -0.116 0.000 0.975 269 Y HN 0.664 nan 8.280 nan 0.000 0.498 270 D N 0.748 120.863 120.400 -0.474 0.000 2.346 270 D HA 0.027 4.667 4.640 0.000 0.000 0.260 270 D C -1.927 174.237 176.300 -0.226 0.000 1.252 270 D CA -1.956 51.666 54.000 -0.630 0.000 0.895 270 D CB 1.100 41.870 40.800 -0.050 0.000 1.097 270 D HN 0.039 nan 8.370 nan 0.000 0.489 271 P HA -0.123 nan 4.420 nan 0.000 0.218 271 P C 0.853 178.155 177.300 0.004 0.000 1.146 271 P CA 0.803 63.884 63.100 -0.032 0.000 0.813 271 P CB 0.315 32.042 31.700 0.045 0.000 0.778 272 N N -0.839 117.870 118.700 0.014 0.000 2.459 272 N HA -0.062 4.678 4.740 0.000 0.000 0.181 272 N C 1.333 176.821 175.510 -0.038 0.000 1.046 272 N CA 0.872 53.930 53.050 0.015 0.000 0.904 272 N CB -0.033 38.484 38.487 0.049 0.000 0.964 272 N HN 0.198 nan 8.380 nan 0.000 0.444 273 K N 0.469 120.803 120.400 -0.109 0.000 2.370 273 K HA 0.107 4.427 4.320 0.000 0.000 0.194 273 K C 0.726 177.115 176.600 -0.352 0.000 1.070 273 K CA -0.215 55.898 56.287 -0.289 0.000 0.998 273 K CB 0.649 32.801 32.500 -0.581 0.000 0.911 273 K HN 0.096 nan 8.250 nan 0.000 0.533 274 R N 1.656 122.055 120.500 -0.167 0.000 2.697 274 R HA 0.021 4.361 4.340 0.000 0.000 0.265 274 R C 0.219 176.513 176.300 -0.011 0.000 1.009 274 R CA 0.056 56.145 56.100 -0.018 0.000 1.099 274 R CB 0.155 30.517 30.300 0.103 0.000 0.965 274 R HN 0.057 nan 8.270 nan 0.000 0.428 275 I N 2.624 123.213 120.570 0.032 0.000 2.754 275 I HA -0.043 4.127 4.170 0.000 0.000 0.285 275 I C 0.361 176.527 176.117 0.082 0.000 1.166 275 I CA 0.389 61.722 61.300 0.054 0.000 1.417 275 I CB 0.886 38.934 38.000 0.080 0.000 1.382 275 I HN 0.825 nan 8.210 nan 0.000 0.588 276 S N 5.448 121.200 115.700 0.087 0.000 2.669 276 S HA 0.447 4.918 4.470 0.000 0.000 0.270 276 S C 0.915 175.588 174.600 0.123 0.000 1.225 276 S CA -0.179 58.089 58.200 0.114 0.000 0.991 276 S CB 1.663 64.924 63.200 0.103 0.000 0.987 276 S HN 0.780 nan 8.310 nan 0.000 0.552 277 A N 1.229 124.135 122.820 0.144 0.000 1.930 277 A HA -0.058 4.263 4.320 0.000 0.000 0.217 277 A C 2.142 179.758 177.584 0.052 0.000 1.175 277 A CA 1.583 53.666 52.037 0.076 0.000 0.627 277 A CB -0.852 18.159 19.000 0.019 0.000 0.815 277 A HN 0.939 nan 8.150 nan 0.000 0.443 278 K N -0.021 120.421 120.400 0.070 0.000 2.025 278 K HA -0.069 4.251 4.320 0.000 0.000 0.207 278 K C 2.088 178.738 176.600 0.084 0.000 1.049 278 K CA 1.355 57.677 56.287 0.059 0.000 0.933 278 K CB -0.368 32.172 32.500 0.067 0.000 0.714 278 K HN 0.306 nan 8.250 nan 0.000 0.438 279 A N 1.183 124.063 122.820 0.100 0.000 1.930 279 A HA -0.006 4.314 4.320 0.000 0.000 0.217 279 A C 2.339 180.030 177.584 0.178 0.000 1.175 279 A CA 1.596 53.706 52.037 0.122 0.000 0.627 279 A CB -0.653 18.412 19.000 0.107 0.000 0.815 279 A HN 0.505 nan 8.150 nan 0.000 0.443 280 A N -0.134 122.792 122.820 0.176 0.000 1.978 280 A HA -0.068 4.253 4.320 0.000 0.000 0.220 280 A C 2.053 179.858 177.584 0.367 0.000 1.170 280 A CA 1.436 53.625 52.037 0.253 0.000 0.636 280 A CB -0.580 18.531 19.000 0.185 0.000 0.810 280 A HN 0.491 nan 8.150 nan 0.000 0.448 281 L N -1.365 119.975 121.223 0.195 0.000 2.275 281 L HA -0.122 4.219 4.340 0.000 0.000 0.215 281 L C 2.530 179.593 176.870 0.321 0.000 1.119 281 L CA 0.874 55.788 54.840 0.124 0.000 0.790 281 L CB -0.261 41.753 42.059 -0.075 0.000 0.919 281 L HN 0.443 nan 8.230 nan 0.000 0.443 282 A N -2.433 120.567 122.820 0.299 0.000 2.345 282 A HA 0.014 4.334 4.320 0.000 0.000 0.225 282 A C 0.812 178.579 177.584 0.306 0.000 1.243 282 A CA -0.258 51.939 52.037 0.268 0.000 0.875 282 A CB -0.470 18.631 19.000 0.169 0.000 0.929 282 A HN 0.282 nan 8.150 nan 0.000 0.502 283 H N 1.041 120.303 119.070 0.321 0.000 2.771 283 H HA 0.123 4.679 4.556 0.000 0.000 0.364 283 H C -1.699 173.747 175.328 0.197 0.000 1.133 283 H CA -1.005 55.179 56.048 0.226 0.000 1.423 283 H CB 1.294 31.180 29.762 0.206 0.000 1.425 283 H HN 0.038 nan 8.280 nan 0.000 0.606 284 P HA -0.157 nan 4.420 nan 0.000 0.222 284 P C 1.509 178.886 177.300 0.128 0.000 1.147 284 P CA 0.686 63.785 63.100 -0.002 0.000 0.790 284 P CB -0.271 31.366 31.700 -0.104 0.000 0.780 285 F N 0.357 120.389 119.950 0.137 0.000 2.192 285 F HA -0.184 4.343 4.527 0.000 0.000 0.301 285 F C 1.435 177.027 175.800 -0.345 0.000 1.079 285 F CA 1.485 59.394 58.000 -0.152 0.000 1.303 285 F CB -0.685 38.079 39.000 -0.395 0.000 1.024 285 F HN -0.219 nan 8.300 nan 0.000 0.494 286 F N 0.789 120.776 119.950 0.061 0.000 2.765 286 F HA 0.053 4.580 4.527 0.000 0.000 0.302 286 F C 2.303 177.979 175.800 -0.206 0.000 1.111 286 F CA 0.391 58.286 58.000 -0.175 0.000 1.359 286 F CB -1.199 37.783 39.000 -0.031 0.000 1.097 286 F HN 0.158 nan 8.300 nan 0.000 0.577 287 Q N 0.691 120.497 119.800 0.011 0.000 2.197 287 Q HA -0.238 4.103 4.340 0.000 0.000 0.207 287 Q C 0.186 176.138 176.000 -0.080 0.000 0.984 287 Q CA 2.187 57.977 55.803 -0.022 0.000 0.869 287 Q CB -0.768 27.964 28.738 -0.010 0.000 0.906 287 Q HN 0.403 nan 8.270 nan 0.000 0.426 288 D N 0.371 120.697 120.400 -0.124 0.000 2.402 288 D HA 0.140 4.780 4.640 0.000 0.000 0.216 288 D C 0.193 176.390 176.300 -0.171 0.000 1.128 288 D CA -0.408 53.513 54.000 -0.132 0.000 0.833 288 D CB 0.374 41.102 40.800 -0.120 0.000 0.971 288 D HN 0.092 nan 8.370 nan 0.000 0.503 289 V N 1.491 121.264 119.914 -0.236 0.000 2.814 289 V HA 0.224 4.344 4.120 0.000 0.000 0.307 289 V C 0.505 176.472 176.094 -0.213 0.000 1.089 289 V CA 1.026 63.159 62.300 -0.279 0.000 1.212 289 V CB 0.644 32.153 31.823 -0.524 0.000 0.912 289 V HN 0.591 nan 8.190 nan 0.000 0.497 290 T N 3.249 117.712 114.554 -0.152 0.000 2.716 290 T HA 0.483 4.833 4.350 0.000 0.000 0.286 290 T C -0.495 174.165 174.700 -0.066 0.000 1.052 290 T CA -0.818 61.223 62.100 -0.098 0.000 1.024 290 T CB 1.590 70.412 68.868 -0.076 0.000 1.349 290 T HN 0.647 nan 8.240 nan 0.000 0.525 291 K N 1.945 122.321 120.400 -0.039 0.000 2.682 291 K HA 0.400 4.720 4.320 0.000 0.000 0.189 291 K C -2.528 174.056 176.600 -0.027 0.000 1.062 291 K CA -1.810 54.467 56.287 -0.016 0.000 0.997 291 K CB 0.313 32.818 32.500 0.008 0.000 1.405 291 K HN 0.413 nan 8.250 nan 0.000 0.588 292 P HA 0.037 nan 4.420 nan 0.000 0.272 292 P C -0.575 176.698 177.300 -0.044 0.000 1.240 292 P CA -0.512 62.559 63.100 -0.049 0.000 0.791 292 P CB 0.858 32.518 31.700 -0.067 0.000 0.978 293 V N 3.442 123.340 119.914 -0.026 0.000 2.439 293 V HA 0.271 4.391 4.120 0.000 0.000 0.282 293 V C -1.700 174.387 176.094 -0.013 0.000 1.039 293 V CA -1.489 60.798 62.300 -0.021 0.000 0.913 293 V CB 0.750 32.566 31.823 -0.012 0.000 0.983 293 V HN 0.652 nan 8.190 nan 0.000 0.460 294 P HA 0.042 nan 4.420 nan 0.000 0.269 294 P C -0.639 176.723 177.300 0.103 0.000 1.215 294 P CA -0.165 62.940 63.100 0.007 0.000 0.780 294 P CB 0.476 32.053 31.700 -0.204 0.000 0.898 295 H N 3.172 122.344 119.070 0.170 0.000 2.690 295 H HA 0.313 4.869 4.556 0.000 0.000 0.289 295 H C -0.534 174.914 175.328 0.200 0.000 1.089 295 H CA -0.325 55.803 56.048 0.133 0.000 1.299 295 H CB -0.020 29.807 29.762 0.108 0.000 1.405 295 H HN 0.270 nan 8.280 nan 0.000 0.463 296 L N 0.000 121.057 121.223 -0.276 0.000 2.949 296 L HA 0.000 4.340 4.340 0.000 0.000 0.249 296 L CA 0.000 54.752 54.840 -0.146 0.000 0.813 296 L CB 0.000 41.914 42.059 -0.241 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502