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 1i01_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNFEGKIALV TGASRGIGRA IAETLAARGA KVIGTATSEN GAQAISDYLG DATA SEQUENCE ANGKGLMLNV TDPASIESVL EKIRAEFGEV DILVNNAXXX XXNLLMRMKD DATA SEQUENCE EEWNDIIETN LSSVFRLSKA VMRAMMKKRH GRIITIGSVV GTMXXXXXXX DATA SEQUENCE XAAAKAGLIG FSKSLAREVA SRGITVNVVA PGFIETDMTR ALSDDQRAGI DATA SEQUENCE LAQVPAGRLG GAQEIANAVA FLASDEAAYI TGETLHVNGG M 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.325 55.300 0.042 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 N N -1.849 116.803 118.700 -0.079 0.000 2.200 2 N HA 0.302 5.042 4.740 0.000 0.000 0.224 2 N C 0.316 175.592 175.510 -0.389 0.000 1.179 2 N CA -0.248 52.657 53.050 -0.241 0.000 0.877 2 N CB 0.407 38.694 38.487 -0.333 0.000 1.072 2 N HN 0.213 nan 8.380 nan 0.000 0.519 3 F N 0.711 120.665 119.950 0.006 0.000 2.661 3 F HA 0.333 4.860 4.527 -0.000 0.000 0.306 3 F C 0.113 175.910 175.800 -0.005 0.000 1.094 3 F CA -0.784 57.216 58.000 0.001 0.000 1.254 3 F CB 0.329 39.332 39.000 0.004 0.000 1.040 3 F HN -0.101 nan 8.300 nan 0.000 0.562 4 E N 0.498 120.772 120.200 0.123 0.000 2.652 4 E HA 0.264 4.614 4.350 0.000 0.000 0.255 4 E C 1.238 177.875 176.600 0.063 0.000 0.952 4 E CA 1.349 57.797 56.400 0.079 0.000 0.947 4 E CB -0.027 29.698 29.700 0.041 0.000 0.912 4 E HN 0.426 nan 8.360 nan 0.000 0.489 5 G N 2.254 111.091 108.800 0.062 0.000 2.195 5 G HA2 -0.256 3.704 3.960 0.000 0.000 0.246 5 G HA3 -0.256 3.704 3.960 0.000 0.000 0.246 5 G C 0.038 174.971 174.900 0.054 0.000 0.984 5 G CA -0.091 45.037 45.100 0.047 0.000 0.633 5 G HN 0.321 nan 8.290 nan 0.000 0.525 6 K N 0.331 120.782 120.400 0.084 0.000 2.110 6 K HA 0.705 5.025 4.320 0.000 0.000 0.263 6 K C 0.079 176.700 176.600 0.034 0.000 0.975 6 K CA -0.594 55.746 56.287 0.088 0.000 0.895 6 K CB 1.760 34.376 32.500 0.193 0.000 1.060 6 K HN 0.297 nan 8.250 nan 0.000 0.448 7 I N 1.657 122.233 120.570 0.010 0.000 2.378 7 I HA 0.317 4.487 4.170 0.000 0.000 0.291 7 I C -0.276 175.795 176.117 -0.077 0.000 0.992 7 I CA -0.802 60.465 61.300 -0.054 0.000 1.154 7 I CB 1.862 39.847 38.000 -0.025 0.000 1.315 7 I HN 0.508 nan 8.210 nan 0.000 0.448 8 A N 6.794 129.531 122.820 -0.139 0.000 2.331 8 A HA 0.748 5.068 4.320 0.000 0.000 0.320 8 A C -1.202 176.298 177.584 -0.139 0.000 1.138 8 A CA -0.500 51.453 52.037 -0.139 0.000 0.790 8 A CB 1.423 20.306 19.000 -0.195 0.000 1.206 8 A HN 0.591 nan 8.150 nan 0.000 0.470 9 L N 3.712 124.875 121.223 -0.100 0.000 2.280 9 L HA 0.657 4.997 4.340 0.000 0.000 0.287 9 L C -1.098 175.730 176.870 -0.070 0.000 1.023 9 L CA -0.197 54.591 54.840 -0.085 0.000 0.819 9 L CB 1.400 43.423 42.059 -0.059 0.000 1.212 9 L HN 0.360 nan 8.230 nan 0.000 0.420 10 V N 4.122 123.996 119.914 -0.067 0.000 2.350 10 V HA 0.441 4.561 4.120 0.000 0.000 0.285 10 V C 0.425 176.502 176.094 -0.029 0.000 1.014 10 V CA -0.385 61.888 62.300 -0.046 0.000 0.831 10 V CB 1.407 33.206 31.823 -0.040 0.000 1.000 10 V HN 0.871 nan 8.190 nan 0.000 0.433 11 T N 0.958 115.498 114.554 -0.022 0.000 2.910 11 T HA 0.532 4.882 4.350 0.000 0.000 0.293 11 T C 0.994 175.691 174.700 -0.005 0.000 1.015 11 T CA 0.390 62.481 62.100 -0.015 0.000 1.094 11 T CB 1.347 70.205 68.868 -0.015 0.000 0.968 11 T HN 1.935 nan 8.240 nan 0.000 0.521 12 G N 1.225 110.025 108.800 0.000 0.000 2.314 12 G HA2 0.005 3.965 3.960 0.000 0.000 0.292 12 G HA3 0.005 3.965 3.960 0.000 0.000 0.292 12 G C 0.579 175.493 174.900 0.024 0.000 1.059 12 G CA -0.062 45.043 45.100 0.009 0.000 0.982 12 G HN 1.585 nan 8.290 nan 0.000 0.505 13 A N -0.420 122.424 122.820 0.041 0.000 2.370 13 A HA 0.627 4.947 4.320 0.000 0.000 0.238 13 A C 2.166 179.842 177.584 0.153 0.000 1.289 13 A CA 1.453 53.544 52.037 0.090 0.000 0.885 13 A CB -0.113 18.950 19.000 0.105 0.000 0.961 13 A HN 0.722 nan 8.150 nan 0.000 0.499 14 S N 0.533 116.293 115.700 0.100 0.000 2.356 14 S HA -0.064 4.406 4.470 0.000 0.000 0.223 14 S C 1.173 175.825 174.600 0.087 0.000 1.032 14 S CA 1.571 59.841 58.200 0.116 0.000 1.005 14 S CB -0.101 63.136 63.200 0.061 0.000 0.867 14 S HN 0.905 nan 8.310 nan 0.000 0.449 15 R N -2.196 118.322 120.500 0.030 0.000 2.829 15 R HA 0.586 4.926 4.340 0.000 0.000 0.267 15 R C 0.681 176.963 176.300 -0.029 0.000 1.051 15 R CA -0.589 55.499 56.100 -0.020 0.000 0.927 15 R CB -0.231 30.058 30.300 -0.018 0.000 1.292 15 R HN 0.191 nan 8.270 nan 0.000 0.445 16 G N 0.801 109.573 108.800 -0.047 0.000 2.611 16 G HA2 -0.361 3.599 3.960 0.000 0.000 0.301 16 G HA3 -0.361 3.599 3.960 0.000 0.000 0.301 16 G C 0.836 175.711 174.900 -0.041 0.000 1.233 16 G CA 0.544 45.619 45.100 -0.041 0.000 0.993 16 G HN 0.614 nan 8.290 nan 0.000 0.553 17 I N 1.708 122.262 120.570 -0.026 0.000 2.163 17 I HA -0.119 4.051 4.170 0.000 0.000 0.243 17 I C 3.164 179.271 176.117 -0.017 0.000 1.085 17 I CA 2.036 63.325 61.300 -0.019 0.000 1.347 17 I CB -0.894 37.101 38.000 -0.008 0.000 1.044 17 I HN 0.659 nan 8.210 nan 0.000 0.408 18 G N 0.634 109.429 108.800 -0.009 0.000 2.446 18 G HA2 -0.310 3.650 3.960 0.000 0.000 0.217 18 G HA3 -0.310 3.650 3.960 0.000 0.000 0.217 18 G C 1.787 176.694 174.900 0.012 0.000 1.168 18 G CA 0.960 46.062 45.100 0.004 0.000 0.771 18 G HN 0.319 nan 8.290 nan 0.000 0.551 19 R N 0.531 121.025 120.500 -0.010 0.000 2.092 19 R HA 0.130 4.470 4.340 0.000 0.000 0.231 19 R C 2.828 179.065 176.300 -0.105 0.000 1.119 19 R CA 1.351 57.413 56.100 -0.063 0.000 0.970 19 R CB -0.368 29.799 30.300 -0.221 0.000 0.864 19 R HN 0.276 nan 8.270 nan 0.000 0.440 20 A N 1.198 123.967 122.820 -0.085 0.000 1.902 20 A HA -0.124 4.196 4.320 0.000 0.000 0.217 20 A C 2.124 179.686 177.584 -0.038 0.000 1.181 20 A CA 1.342 53.337 52.037 -0.069 0.000 0.623 20 A CB -0.460 18.509 19.000 -0.052 0.000 0.818 20 A HN 0.360 nan 8.150 nan 0.000 0.443 21 I N -0.348 120.206 120.570 -0.025 0.000 2.179 21 I HA -0.273 3.897 4.170 0.000 0.000 0.242 21 I C 2.998 179.097 176.117 -0.029 0.000 1.088 21 I CA 1.087 62.372 61.300 -0.024 0.000 1.357 21 I CB -0.421 37.565 38.000 -0.024 0.000 1.051 21 I HN 0.362 nan 8.210 nan 0.000 0.409 22 A N 0.567 123.389 122.820 0.004 0.000 1.902 22 A HA -0.222 4.098 4.320 0.000 0.000 0.217 22 A C 2.202 179.818 177.584 0.054 0.000 1.181 22 A CA 1.715 53.774 52.037 0.037 0.000 0.623 22 A CB -0.589 18.499 19.000 0.147 0.000 0.818 22 A HN 0.460 nan 8.150 nan 0.000 0.443 23 E N -0.975 119.257 120.200 0.053 0.000 2.106 23 E HA -0.105 4.245 4.350 0.000 0.000 0.192 23 E C 2.016 178.624 176.600 0.013 0.000 0.984 23 E CA 1.438 57.861 56.400 0.039 0.000 0.806 23 E CB -0.268 29.409 29.700 -0.038 0.000 0.750 23 E HN 0.590 nan 8.360 nan 0.000 0.458 24 T N 1.597 116.148 114.554 -0.004 0.000 2.737 24 T HA -0.071 4.279 4.350 0.000 0.000 0.265 24 T C 1.976 176.674 174.700 -0.002 0.000 1.038 24 T CA 0.698 62.802 62.100 0.008 0.000 1.144 24 T CB -0.134 68.741 68.868 0.012 0.000 0.866 24 T HN 0.076 nan 8.240 nan 0.000 0.434 25 L N 0.758 121.934 121.223 -0.079 0.000 2.083 25 L HA -0.075 4.265 4.340 0.000 0.000 0.209 25 L C 3.022 179.832 176.870 -0.100 0.000 1.083 25 L CA 1.170 55.885 54.840 -0.208 0.000 0.752 25 L CB -0.657 41.197 42.059 -0.341 0.000 0.899 25 L HN 0.247 nan 8.230 nan 0.000 0.433 26 A N 0.065 122.858 122.820 -0.046 0.000 1.898 26 A HA -0.100 4.220 4.320 0.000 0.000 0.216 26 A C 2.499 180.102 177.584 0.031 0.000 1.181 26 A CA 1.492 53.525 52.037 -0.008 0.000 0.620 26 A CB -0.620 18.387 19.000 0.012 0.000 0.819 26 A HN 0.377 nan 8.150 nan 0.000 0.442 27 A N -0.462 122.383 122.820 0.040 0.000 2.070 27 A HA -0.078 4.242 4.320 0.000 0.000 0.220 27 A C 1.953 179.585 177.584 0.080 0.000 1.159 27 A CA 1.125 53.194 52.037 0.053 0.000 0.656 27 A CB -0.308 18.719 19.000 0.045 0.000 0.800 27 A HN 0.508 nan 8.150 nan 0.000 0.453 28 R N -1.429 119.143 120.500 0.120 0.000 2.515 28 R HA 0.295 4.635 4.340 0.000 0.000 0.294 28 R C 1.031 177.464 176.300 0.223 0.000 1.021 28 R CA 0.455 56.673 56.100 0.197 0.000 1.081 28 R CB 0.049 30.557 30.300 0.347 0.000 1.263 28 R HN 0.596 nan 8.270 nan 0.000 0.557 29 G N 0.253 109.137 108.800 0.139 0.000 2.175 29 G HA2 -0.299 3.661 3.960 0.000 0.000 0.244 29 G HA3 -0.299 3.661 3.960 0.000 0.000 0.244 29 G C 0.254 175.223 174.900 0.116 0.000 0.982 29 G CA -0.025 45.149 45.100 0.122 0.000 0.641 29 G HN 0.499 nan 8.290 nan 0.000 0.527 30 A N -0.352 122.521 122.820 0.087 0.000 2.304 30 A HA 0.754 5.074 4.320 0.000 0.000 0.271 30 A C 0.352 177.908 177.584 -0.047 0.000 1.091 30 A CA 0.352 52.394 52.037 0.008 0.000 0.812 30 A CB 0.733 19.643 19.000 -0.150 0.000 1.056 30 A HN 0.553 nan 8.150 nan 0.000 0.489 31 K N 0.879 121.230 120.400 -0.080 0.000 2.227 31 K HA 0.519 4.839 4.320 0.000 0.000 0.280 31 K C -1.153 175.286 176.600 -0.269 0.000 1.041 31 K CA 0.032 56.220 56.287 -0.164 0.000 0.905 31 K CB 0.893 33.296 32.500 -0.161 0.000 1.068 31 K HN 0.362 nan 8.250 nan 0.000 0.470 32 V N 5.866 125.612 119.914 -0.281 0.000 2.495 32 V HA 0.487 4.607 4.120 0.000 0.000 0.298 32 V C -0.554 175.350 176.094 -0.317 0.000 1.031 32 V CA -0.912 61.232 62.300 -0.260 0.000 0.871 32 V CB 1.512 33.243 31.823 -0.154 0.000 0.988 32 V HN 0.597 nan 8.190 nan 0.000 0.432 33 I N 3.945 124.349 120.570 -0.276 0.000 2.390 33 I HA 0.611 4.781 4.170 0.000 0.000 0.283 33 I C 0.740 176.775 176.117 -0.137 0.000 1.016 33 I CA 0.290 61.455 61.300 -0.225 0.000 1.151 33 I CB 1.542 39.420 38.000 -0.204 0.000 1.293 33 I HN 0.699 nan 8.210 nan 0.000 0.458 34 G N 3.434 112.160 108.800 -0.123 0.000 2.389 34 G HA2 0.671 4.631 3.960 0.000 0.000 0.317 34 G HA3 0.671 4.631 3.960 0.000 0.000 0.317 34 G C -0.348 174.516 174.900 -0.060 0.000 1.137 34 G CA -0.354 44.701 45.100 -0.075 0.000 0.870 34 G HN 0.491 nan 8.290 nan 0.000 0.496 35 T N -1.807 112.728 114.554 -0.032 0.000 2.924 35 T HA 0.842 5.192 4.350 0.000 0.000 0.291 35 T C -0.173 174.522 174.700 -0.009 0.000 1.045 35 T CA -0.219 61.866 62.100 -0.024 0.000 1.015 35 T CB 2.107 70.962 68.868 -0.021 0.000 1.103 35 T HN 1.506 nan 8.240 nan 0.000 0.496 36 A N 0.683 123.498 122.820 -0.008 0.000 2.569 36 A HA 0.737 5.057 4.320 0.000 0.000 0.290 36 A C 0.981 178.563 177.584 -0.003 0.000 1.136 36 A CA -0.238 51.799 52.037 -0.000 0.000 0.710 36 A CB 0.865 19.868 19.000 0.004 0.000 1.303 36 A HN 1.190 nan 8.150 nan 0.000 0.413 37 T N -1.487 113.067 114.554 -0.000 0.000 3.088 37 T HA 0.239 4.589 4.350 0.000 0.000 0.259 37 T C 0.854 175.553 174.700 -0.001 0.000 1.122 37 T CA 1.024 63.123 62.100 -0.002 0.000 1.095 37 T CB -0.578 68.289 68.868 -0.001 0.000 0.930 37 T HN 1.435 nan 8.240 nan 0.000 0.508 38 S N -0.117 115.583 115.700 0.000 0.000 2.638 38 S HA 0.594 5.064 4.470 0.000 0.000 0.302 38 S C 0.605 175.204 174.600 -0.001 0.000 1.096 38 S CA -0.730 57.470 58.200 0.000 0.000 0.953 38 S CB 2.393 65.595 63.200 0.002 0.000 1.107 38 S HN -0.015 nan 8.310 nan 0.000 0.503 39 E N 1.277 121.476 120.200 -0.002 0.000 2.152 39 E HA -0.050 4.300 4.350 0.000 0.000 0.192 39 E C 1.436 178.034 176.600 -0.004 0.000 0.983 39 E CA 1.668 58.066 56.400 -0.004 0.000 0.818 39 E CB -0.574 29.124 29.700 -0.003 0.000 0.758 39 E HN 0.767 nan 8.360 nan 0.000 0.467 40 N N -0.594 118.106 118.700 -0.000 0.000 2.084 40 N HA -0.125 4.615 4.740 0.000 0.000 0.190 40 N C 1.886 177.399 175.510 0.004 0.000 1.030 40 N CA 0.896 53.948 53.050 0.002 0.000 0.849 40 N CB -0.330 38.160 38.487 0.005 0.000 1.012 40 N HN 0.262 nan 8.380 nan 0.000 0.423 41 G N 1.019 109.823 108.800 0.006 0.000 2.446 41 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 41 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 41 G C 1.613 176.512 174.900 -0.002 0.000 1.168 41 G CA 0.983 46.090 45.100 0.011 0.000 0.771 41 G HN 0.385 nan 8.290 nan 0.000 0.551 42 A N 0.113 122.925 122.820 -0.012 0.000 1.908 42 A HA -0.150 4.170 4.320 0.000 0.000 0.218 42 A C 2.332 179.887 177.584 -0.048 0.000 1.181 42 A CA 2.376 54.394 52.037 -0.031 0.000 0.627 42 A CB -0.474 18.512 19.000 -0.023 0.000 0.818 42 A HN 0.414 nan 8.150 nan 0.000 0.445 43 Q N -0.276 119.507 119.800 -0.029 0.000 2.167 43 Q HA 0.038 4.378 4.340 0.000 0.000 0.202 43 Q C 1.986 177.964 176.000 -0.037 0.000 0.970 43 Q CA 1.822 57.607 55.803 -0.031 0.000 0.855 43 Q CB -0.621 28.109 28.738 -0.014 0.000 0.911 43 Q HN 0.569 nan 8.270 nan 0.000 0.438 44 A N -0.017 122.793 122.820 -0.016 0.000 1.930 44 A HA -0.106 4.214 4.320 0.000 0.000 0.217 44 A C 2.090 179.654 177.584 -0.032 0.000 1.175 44 A CA 1.313 53.361 52.037 0.018 0.000 0.627 44 A CB -0.609 18.426 19.000 0.058 0.000 0.815 44 A HN 0.451 nan 8.150 nan 0.000 0.443 45 I N -0.352 120.137 120.570 -0.135 0.000 2.252 45 I HA -0.203 3.967 4.170 0.000 0.000 0.245 45 I C 2.587 178.340 176.117 -0.607 0.000 1.102 45 I CA 1.373 62.377 61.300 -0.493 0.000 1.385 45 I CB -0.247 37.576 38.000 -0.295 0.000 1.064 45 I HN 0.210 nan 8.210 nan 0.000 0.414 46 S N 0.417 115.948 115.700 -0.282 0.000 2.399 46 S HA -0.177 4.293 4.470 0.000 0.000 0.231 46 S C 1.532 176.038 174.600 -0.157 0.000 1.022 46 S CA 1.258 59.341 58.200 -0.195 0.000 0.983 46 S CB -0.311 62.834 63.200 -0.091 0.000 0.803 46 S HN 0.446 nan 8.310 nan 0.000 0.480 47 D N 0.719 121.051 120.400 -0.114 0.000 2.144 47 D HA -0.096 4.544 4.640 0.000 0.000 0.200 47 D C 1.761 178.074 176.300 0.022 0.000 0.978 47 D CA 1.123 55.107 54.000 -0.027 0.000 0.833 47 D CB -0.264 40.545 40.800 0.016 0.000 0.961 47 D HN 0.714 nan 8.370 nan 0.000 0.470 48 Y N -0.094 120.205 120.300 -0.002 0.000 2.490 48 Y HA 0.255 4.805 4.550 0.000 0.000 0.285 48 Y C 1.907 177.803 175.900 -0.007 0.000 1.117 48 Y CA 0.153 58.250 58.100 -0.005 0.000 1.262 48 Y CB -0.732 37.723 38.460 -0.008 0.000 1.043 48 Y HN -0.147 nan 8.280 nan 0.000 0.553 49 L N 0.289 121.392 121.223 -0.201 0.000 2.270 49 L HA 0.192 4.532 4.340 0.000 0.000 0.210 49 L C 2.076 178.934 176.870 -0.019 0.000 1.104 49 L CA 0.708 55.490 54.840 -0.097 0.000 0.804 49 L CB -0.852 41.054 42.059 -0.255 0.000 0.937 49 L HN 0.601 nan 8.230 nan 0.000 0.450 50 G N 0.588 109.373 108.800 -0.025 0.000 2.622 50 G HA2 -0.466 3.494 3.960 0.000 0.000 0.307 50 G HA3 -0.466 3.494 3.960 0.000 0.000 0.307 50 G C 0.874 175.783 174.900 0.015 0.000 1.226 50 G CA 0.516 45.620 45.100 0.006 0.000 0.997 50 G HN 0.412 nan 8.290 nan 0.000 0.551 51 A N -0.041 122.797 122.820 0.029 0.000 2.208 51 A HA 0.226 4.546 4.320 0.000 0.000 0.209 51 A C 1.819 179.434 177.584 0.053 0.000 1.161 51 A CA 1.599 53.663 52.037 0.044 0.000 0.782 51 A CB -0.243 18.780 19.000 0.040 0.000 0.816 51 A HN 0.538 nan 8.150 nan 0.000 0.477 52 N N -0.040 118.678 118.700 0.029 0.000 2.336 52 N HA 0.217 4.957 4.740 0.000 0.000 0.189 52 N C 0.725 176.209 175.510 -0.043 0.000 1.113 52 N CA 1.019 54.076 53.050 0.011 0.000 0.858 52 N CB 0.836 39.330 38.487 0.012 0.000 0.970 52 N HN 0.535 nan 8.380 nan 0.000 0.471 53 G N -0.317 108.459 108.800 -0.039 0.000 2.392 53 G HA2 0.314 4.274 3.960 0.000 0.000 0.260 53 G HA3 0.314 4.274 3.960 0.000 0.000 0.260 53 G C -1.743 173.125 174.900 -0.054 0.000 1.226 53 G CA -0.542 44.471 45.100 -0.146 0.000 0.913 53 G HN 0.058 nan 8.290 nan 0.000 0.483 54 K N -1.137 119.190 120.400 -0.122 0.000 2.597 54 K HA 0.582 4.902 4.320 0.000 0.000 0.282 54 K C -0.853 175.683 176.600 -0.107 0.000 0.975 54 K CA -0.283 55.978 56.287 -0.044 0.000 0.867 54 K CB 1.802 34.384 32.500 0.136 0.000 1.465 54 K HN 1.159 nan 8.250 nan 0.000 0.417 55 G N 2.659 111.400 108.800 -0.097 0.000 2.379 55 G HA2 0.674 4.634 3.960 0.000 0.000 0.327 55 G HA3 0.674 4.634 3.960 0.000 0.000 0.327 55 G C -1.211 173.661 174.900 -0.046 0.000 1.145 55 G CA -0.626 44.413 45.100 -0.102 0.000 0.905 55 G HN 0.374 nan 8.290 nan 0.000 0.466 56 L N 1.491 122.693 121.223 -0.036 0.000 2.388 56 L HA 0.514 4.854 4.340 0.000 0.000 0.264 56 L C 0.003 176.864 176.870 -0.015 0.000 0.998 56 L CA -0.941 53.890 54.840 -0.014 0.000 0.817 56 L CB 2.720 44.778 42.059 -0.001 0.000 1.338 56 L HN 0.522 nan 8.230 nan 0.000 0.414 57 M N 3.555 123.149 119.600 -0.009 0.000 2.185 57 M HA 0.497 4.977 4.480 0.000 0.000 0.357 57 M C -1.484 174.811 176.300 -0.008 0.000 1.260 57 M CA -0.219 55.076 55.300 -0.008 0.000 1.124 57 M CB 1.032 33.629 32.600 -0.006 0.000 1.600 57 M HN 0.487 nan 8.290 nan 0.000 0.467 58 L N 5.891 127.109 121.223 -0.009 0.000 2.493 58 L HA 0.480 4.820 4.340 0.000 0.000 0.265 58 L C -1.747 175.118 176.870 -0.010 0.000 0.954 58 L CA -0.320 54.514 54.840 -0.010 0.000 0.844 58 L CB 2.064 44.115 42.059 -0.013 0.000 1.302 58 L HN 0.793 nan 8.230 nan 0.000 0.405 59 N N 3.787 122.481 118.700 -0.010 0.000 2.546 59 N HA 0.174 4.914 4.740 0.000 0.000 0.238 59 N C 1.042 176.544 175.510 -0.013 0.000 0.984 59 N CA 0.055 53.099 53.050 -0.010 0.000 0.935 59 N CB 1.756 40.239 38.487 -0.008 0.000 1.122 59 N HN 0.731 nan 8.380 nan 0.000 0.510 60 V N 1.830 121.735 119.914 -0.015 0.000 2.794 60 V HA -0.159 3.961 4.120 0.000 0.000 0.260 60 V C 1.641 177.724 176.094 -0.019 0.000 1.103 60 V CA 1.705 63.993 62.300 -0.019 0.000 1.125 60 V CB -1.104 30.706 31.823 -0.021 0.000 0.702 60 V HN 0.505 nan 8.190 nan 0.000 0.494 61 T N -0.245 114.300 114.554 -0.015 0.000 2.809 61 T HA -0.026 4.324 4.350 0.000 0.000 0.260 61 T C 0.822 175.517 174.700 -0.008 0.000 1.039 61 T CA 1.177 63.270 62.100 -0.012 0.000 1.141 61 T CB -0.378 68.483 68.868 -0.011 0.000 0.869 61 T HN 0.619 nan 8.240 nan 0.000 0.437 62 D N 2.335 122.730 120.400 -0.008 0.000 2.363 62 D HA 0.092 4.732 4.640 0.000 0.000 0.263 62 D C -1.868 174.426 176.300 -0.009 0.000 1.258 62 D CA -2.139 51.857 54.000 -0.006 0.000 0.907 62 D CB 1.293 42.090 40.800 -0.005 0.000 1.107 62 D HN 0.035 nan 8.370 nan 0.000 0.495 63 P HA -0.090 nan 4.420 nan 0.000 0.221 63 P C 0.746 178.038 177.300 -0.013 0.000 1.145 63 P CA 1.063 64.155 63.100 -0.014 0.000 0.795 63 P CB 0.267 31.963 31.700 -0.007 0.000 0.775 64 A N -0.998 121.817 122.820 -0.008 0.000 1.930 64 A HA -0.111 4.209 4.320 0.000 0.000 0.215 64 A C 2.459 180.038 177.584 -0.008 0.000 1.176 64 A CA 1.785 53.818 52.037 -0.007 0.000 0.632 64 A CB -1.411 17.587 19.000 -0.004 0.000 0.819 64 A HN 0.174 nan 8.150 nan 0.000 0.445 65 S N -0.358 115.337 115.700 -0.009 0.000 2.383 65 S HA -0.086 4.384 4.470 0.000 0.000 0.227 65 S C 1.902 176.496 174.600 -0.011 0.000 1.026 65 S CA 1.231 59.425 58.200 -0.009 0.000 0.981 65 S CB -0.515 62.680 63.200 -0.009 0.000 0.818 65 S HN 0.483 nan 8.310 nan 0.000 0.472 66 I N 1.408 121.968 120.570 -0.016 0.000 2.142 66 I HA -0.179 3.991 4.170 0.000 0.000 0.240 66 I C 2.717 178.824 176.117 -0.018 0.000 1.078 66 I CA 1.816 63.103 61.300 -0.021 0.000 1.343 66 I CB -0.491 37.490 38.000 -0.032 0.000 1.046 66 I HN 0.472 nan 8.210 nan 0.000 0.405 67 E N 0.532 120.721 120.200 -0.017 0.000 2.118 67 E HA -0.275 4.075 4.350 0.000 0.000 0.195 67 E C 2.257 178.853 176.600 -0.007 0.000 0.992 67 E CA 1.718 58.110 56.400 -0.013 0.000 0.804 67 E CB 0.003 29.695 29.700 -0.013 0.000 0.741 67 E HN 0.360 nan 8.360 nan 0.000 0.458 68 S N -0.478 115.219 115.700 -0.006 0.000 2.355 68 S HA -0.115 4.356 4.470 0.000 0.000 0.222 68 S C 2.063 176.664 174.600 0.002 0.000 1.031 68 S CA 1.288 59.487 58.200 -0.002 0.000 0.993 68 S CB -0.205 62.993 63.200 -0.003 0.000 0.859 68 S HN 0.231 nan 8.310 nan 0.000 0.453 69 V N 2.205 122.120 119.914 0.001 0.000 2.295 69 V HA -0.118 4.002 4.120 0.000 0.000 0.246 69 V C 2.438 178.540 176.094 0.014 0.000 1.049 69 V CA 1.796 64.100 62.300 0.006 0.000 1.024 69 V CB -0.702 31.120 31.823 -0.001 0.000 0.648 69 V HN 0.484 nan 8.190 nan 0.000 0.447 70 L N -0.129 121.097 121.223 0.006 0.000 2.131 70 L HA -0.182 4.158 4.340 0.000 0.000 0.210 70 L C 2.619 179.500 176.870 0.020 0.000 1.092 70 L CA 1.522 56.368 54.840 0.011 0.000 0.759 70 L CB -0.474 41.584 42.059 -0.001 0.000 0.903 70 L HN 0.384 nan 8.230 nan 0.000 0.435 71 E N 0.825 121.033 120.200 0.013 0.000 2.072 71 E HA -0.181 4.169 4.350 0.000 0.000 0.190 71 E C 2.073 178.685 176.600 0.019 0.000 0.982 71 E CA 1.414 57.822 56.400 0.012 0.000 0.803 71 E CB 0.066 29.769 29.700 0.004 0.000 0.755 71 E HN 0.244 nan 8.360 nan 0.000 0.453 72 K N -0.028 120.387 120.400 0.025 0.000 2.057 72 K HA -0.082 4.238 4.320 0.000 0.000 0.207 72 K C 2.244 178.887 176.600 0.071 0.000 1.049 72 K CA 1.547 57.853 56.287 0.033 0.000 0.931 72 K CB -0.240 32.281 32.500 0.036 0.000 0.714 72 K HN 0.223 nan 8.250 nan 0.000 0.440 73 I N 0.642 121.276 120.570 0.106 0.000 2.226 73 I HA -0.273 3.897 4.170 0.000 0.000 0.245 73 I C 2.342 178.563 176.117 0.172 0.000 1.100 73 I CA 1.247 62.669 61.300 0.204 0.000 1.374 73 I CB -0.239 37.839 38.000 0.130 0.000 1.057 73 I HN 0.121 nan 8.210 nan 0.000 0.413 74 R N 0.777 121.328 120.500 0.085 0.000 2.096 74 R HA -0.100 4.240 4.340 0.000 0.000 0.235 74 R C 2.432 178.746 176.300 0.023 0.000 1.127 74 R CA 1.450 57.583 56.100 0.055 0.000 0.968 74 R CB -0.412 29.907 30.300 0.031 0.000 0.861 74 R HN 0.362 nan 8.270 nan 0.000 0.440 75 A N 0.307 123.128 122.820 0.002 0.000 2.015 75 A HA -0.156 4.164 4.320 0.000 0.000 0.219 75 A C 1.847 179.369 177.584 -0.104 0.000 1.163 75 A CA 1.287 53.301 52.037 -0.039 0.000 0.646 75 A CB -0.093 18.886 19.000 -0.035 0.000 0.806 75 A HN 0.331 nan 8.150 nan 0.000 0.448 76 E N -2.623 117.482 120.200 -0.160 0.000 2.290 76 E HA 0.154 4.504 4.350 0.000 0.000 0.197 76 E C 0.910 177.087 176.600 -0.705 0.000 0.948 76 E CA 0.366 56.485 56.400 -0.468 0.000 0.895 76 E CB 0.225 29.545 29.700 -0.634 0.000 0.865 76 E HN 0.619 nan 8.360 nan 0.000 0.486 77 F N -1.135 118.809 119.950 -0.010 0.000 2.581 77 F HA 0.441 4.968 4.527 0.000 0.000 0.278 77 F C 1.064 176.861 175.800 -0.005 0.000 1.000 77 F CA 0.290 58.285 58.000 -0.008 0.000 1.230 77 F CB 1.151 40.145 39.000 -0.010 0.000 1.008 77 F HN 0.118 nan 8.300 nan 0.000 0.695 78 G N 0.072 108.984 108.800 0.187 0.000 2.260 78 G HA2 0.052 4.012 3.960 0.000 0.000 0.250 78 G HA3 0.052 4.012 3.960 0.000 0.000 0.250 78 G C -1.514 173.439 174.900 0.089 0.000 1.340 78 G CA -1.051 44.111 45.100 0.104 0.000 1.056 78 G HN -0.137 nan 8.290 nan 0.000 0.471 79 E N -0.129 120.108 120.200 0.062 0.000 2.343 79 E HA 0.464 4.814 4.350 0.000 0.000 0.269 79 E C 0.202 176.827 176.600 0.041 0.000 1.047 79 E CA -0.486 55.941 56.400 0.045 0.000 0.874 79 E CB 2.006 31.728 29.700 0.036 0.000 1.033 79 E HN 0.423 nan 8.360 nan 0.000 0.409 80 V N 3.535 123.465 119.914 0.026 0.000 2.508 80 V HA -0.028 4.092 4.120 0.000 0.000 0.281 80 V C 0.885 176.993 176.094 0.024 0.000 1.041 80 V CA 0.261 62.568 62.300 0.011 0.000 1.016 80 V CB 0.631 32.452 31.823 -0.004 0.000 0.984 80 V HN 0.584 nan 8.190 nan 0.000 0.478 81 D N 3.874 124.294 120.400 0.033 0.000 2.380 81 D HA 0.244 4.884 4.640 0.000 0.000 0.212 81 D C 0.324 176.662 176.300 0.063 0.000 1.021 81 D CA 0.808 54.853 54.000 0.076 0.000 0.884 81 D CB 1.092 41.960 40.800 0.114 0.000 1.001 81 D HN 0.416 nan 8.370 nan 0.000 0.506 82 I N 1.595 122.174 120.570 0.014 0.000 2.478 82 I HA 0.216 4.386 4.170 0.000 0.000 0.287 82 I C -1.301 174.791 176.117 -0.040 0.000 1.042 82 I CA -0.945 60.346 61.300 -0.015 0.000 1.067 82 I CB 2.735 40.700 38.000 -0.058 0.000 1.233 82 I HN -0.226 nan 8.210 nan 0.000 0.431 83 L N 8.532 129.736 121.223 -0.032 0.000 2.325 83 L HA 0.648 4.988 4.340 0.000 0.000 0.281 83 L C -1.095 175.757 176.870 -0.030 0.000 1.004 83 L CA -0.393 54.428 54.840 -0.031 0.000 0.823 83 L CB 1.675 43.724 42.059 -0.018 0.000 1.236 83 L HN 0.323 nan 8.230 nan 0.000 0.415 84 V N 5.421 125.314 119.914 -0.035 0.000 2.350 84 V HA 0.481 4.601 4.120 0.000 0.000 0.285 84 V C -0.401 175.682 176.094 -0.018 0.000 1.014 84 V CA -0.756 61.527 62.300 -0.028 0.000 0.831 84 V CB 1.355 33.153 31.823 -0.041 0.000 1.000 84 V HN 0.737 nan 8.190 nan 0.000 0.433 85 N N 4.372 123.068 118.700 -0.007 0.000 2.414 85 N HA 0.251 4.991 4.740 0.000 0.000 0.256 85 N C -0.564 174.944 175.510 -0.004 0.000 1.029 85 N CA 0.007 53.056 53.050 -0.003 0.000 0.948 85 N CB 1.403 39.896 38.487 0.010 0.000 1.102 85 N HN 0.682 nan 8.380 nan 0.000 0.496 86 N N 1.210 119.906 118.700 -0.006 0.000 2.479 86 N HA 0.371 5.111 4.740 0.000 0.000 0.261 86 N C -0.781 174.725 175.510 -0.006 0.000 0.979 86 N CA -0.377 52.670 53.050 -0.005 0.000 0.930 86 N CB 1.260 39.745 38.487 -0.003 0.000 1.172 86 N HN 0.506 nan 8.380 nan 0.000 0.499 94 L N 2.377 123.620 121.223 0.033 0.000 2.278 94 L HA 0.420 4.760 4.340 0.000 0.000 0.287 94 L C 1.080 177.978 176.870 0.046 0.000 1.072 94 L CA -0.143 54.716 54.840 0.033 0.000 0.819 94 L CB 0.322 42.394 42.059 0.022 0.000 1.176 94 L HN 0.718 nan 8.230 nan 0.000 0.435 95 L N 4.957 126.215 121.223 0.058 0.000 2.671 95 L HA -0.132 4.208 4.340 0.000 0.000 0.236 95 L C 1.099 177.996 176.870 0.044 0.000 1.178 95 L CA 1.459 56.346 54.840 0.079 0.000 0.829 95 L CB -0.254 41.857 42.059 0.086 0.000 0.956 95 L HN 0.644 nan 8.230 nan 0.000 0.455 96 M N -1.980 117.635 119.600 0.025 0.000 2.809 96 M HA 0.210 4.690 4.480 0.000 0.000 0.388 96 M C 0.923 177.226 176.300 0.005 0.000 1.248 96 M CA 0.337 55.639 55.300 0.003 0.000 0.885 96 M CB 0.348 32.947 32.600 -0.002 0.000 1.386 96 M HN 0.164 nan 8.290 nan 0.000 0.509 97 R N 0.093 120.604 120.500 0.017 0.000 2.467 97 R HA 0.204 4.544 4.340 0.000 0.000 0.253 97 R C 0.265 176.582 176.300 0.029 0.000 0.910 97 R CA 0.095 56.205 56.100 0.017 0.000 1.167 97 R CB 0.744 31.053 30.300 0.016 0.000 1.748 97 R HN 0.389 nan 8.270 nan 0.000 0.465 98 M N 1.909 121.538 119.600 0.048 0.000 2.243 98 M HA 0.339 4.819 4.480 0.000 0.000 0.341 98 M C -0.874 175.466 176.300 0.067 0.000 1.130 98 M CA 0.172 55.514 55.300 0.070 0.000 1.162 98 M CB 0.914 33.582 32.600 0.113 0.000 1.497 98 M HN -0.272 nan 8.290 nan 0.000 0.456 99 K N 1.758 122.199 120.400 0.068 0.000 2.107 99 K HA 0.178 4.498 4.320 0.000 0.000 0.251 99 K C 0.491 177.150 176.600 0.098 0.000 1.012 99 K CA -0.552 55.771 56.287 0.059 0.000 0.920 99 K CB 0.530 33.058 32.500 0.046 0.000 1.033 99 K HN 0.556 nan 8.250 nan 0.000 0.478 100 D N 1.244 121.688 120.400 0.073 0.000 2.221 100 D HA -0.198 4.442 4.640 0.000 0.000 0.204 100 D C 1.507 177.905 176.300 0.164 0.000 0.982 100 D CA 1.188 55.253 54.000 0.110 0.000 0.857 100 D CB 0.185 41.014 40.800 0.047 0.000 0.934 100 D HN 0.690 nan 8.370 nan 0.000 0.475 101 E N 1.175 121.438 120.200 0.106 0.000 2.051 101 E HA -0.196 4.154 4.350 0.000 0.000 0.192 101 E C 1.591 178.244 176.600 0.089 0.000 0.991 101 E CA 0.928 57.379 56.400 0.085 0.000 0.799 101 E CB 0.076 29.807 29.700 0.052 0.000 0.748 101 E HN 0.308 nan 8.360 nan 0.000 0.449 102 E N 0.112 120.370 120.200 0.097 0.000 2.110 102 E HA -0.186 4.164 4.350 0.000 0.000 0.193 102 E C 1.849 178.502 176.600 0.088 0.000 0.988 102 E CA 0.949 57.396 56.400 0.077 0.000 0.804 102 E CB -0.390 29.359 29.700 0.081 0.000 0.745 102 E HN 0.533 nan 8.360 nan 0.000 0.458 103 W N 2.451 123.748 121.300 -0.005 0.000 2.378 103 W HA -0.127 4.533 4.660 0.000 0.000 0.313 103 W C 1.459 177.973 176.519 -0.009 0.000 1.197 103 W CA 1.217 58.558 57.345 -0.007 0.000 1.304 103 W CB -0.309 29.146 29.460 -0.007 0.000 1.148 103 W HN 0.024 nan 8.180 nan 0.000 0.494 104 N N 1.119 119.904 118.700 0.141 0.000 2.120 104 N HA -0.182 4.558 4.740 0.000 0.000 0.188 104 N C 1.057 176.525 175.510 -0.070 0.000 1.024 104 N CA 1.987 55.059 53.050 0.037 0.000 0.852 104 N CB -0.964 37.590 38.487 0.111 0.000 1.003 104 N HN 0.134 nan 8.380 nan 0.000 0.424 105 D N 0.938 121.313 120.400 -0.042 0.000 2.123 105 D HA -0.048 4.592 4.640 0.000 0.000 0.196 105 D C 2.080 178.317 176.300 -0.104 0.000 0.992 105 D CA 0.573 54.541 54.000 -0.053 0.000 0.833 105 D CB -0.244 40.542 40.800 -0.024 0.000 0.954 105 D HN 0.275 nan 8.370 nan 0.000 0.455 106 I N 0.334 120.806 120.570 -0.163 0.000 2.353 106 I HA -0.184 3.986 4.170 0.000 0.000 0.248 106 I C 2.039 177.999 176.117 -0.262 0.000 1.119 106 I CA 0.374 61.551 61.300 -0.205 0.000 1.417 106 I CB 0.057 37.912 38.000 -0.241 0.000 1.078 106 I HN 0.003 nan 8.210 nan 0.000 0.421 107 I N 0.616 120.963 120.570 -0.372 0.000 2.163 107 I HA -0.261 3.909 4.170 0.000 0.000 0.240 107 I C 2.561 178.567 176.117 -0.185 0.000 1.081 107 I CA 1.549 62.650 61.300 -0.333 0.000 1.353 107 I CB -1.179 36.595 38.000 -0.377 0.000 1.054 107 I HN 0.268 nan 8.210 nan 0.000 0.407 108 E N 1.115 121.232 120.200 -0.137 0.000 2.023 108 E HA -0.208 4.142 4.350 0.000 0.000 0.196 108 E C 2.136 178.692 176.600 -0.073 0.000 1.003 108 E CA 2.650 59.002 56.400 -0.080 0.000 0.809 108 E CB -0.194 29.475 29.700 -0.052 0.000 0.755 108 E HN 0.361 nan 8.360 nan 0.000 0.449 109 T N 0.224 114.733 114.554 -0.075 0.000 2.708 109 T HA -0.080 4.270 4.350 0.000 0.000 0.266 109 T C 1.384 176.046 174.700 -0.064 0.000 1.037 109 T CA 1.602 63.666 62.100 -0.060 0.000 1.146 109 T CB -0.352 68.484 68.868 -0.054 0.000 0.865 109 T HN 0.307 nan 8.240 nan 0.000 0.435 110 N N -0.161 118.488 118.700 -0.085 0.000 2.325 110 N HA 0.201 4.941 4.740 0.000 0.000 0.182 110 N C 1.250 176.710 175.510 -0.083 0.000 1.088 110 N CA 0.088 53.092 53.050 -0.077 0.000 0.879 110 N CB 0.320 38.756 38.487 -0.084 0.000 0.983 110 N HN 0.133 nan 8.380 nan 0.000 0.471 111 L N -0.333 120.825 121.223 -0.109 0.000 2.675 111 L HA 0.293 4.633 4.340 0.000 0.000 0.178 111 L C 1.853 178.634 176.870 -0.149 0.000 1.135 111 L CA 1.130 55.892 54.840 -0.130 0.000 0.855 111 L CB -0.501 41.468 42.059 -0.151 0.000 1.235 111 L HN -0.223 nan 8.230 nan 0.000 0.499 112 S N 0.115 115.743 115.700 -0.120 0.000 2.400 112 S HA -0.184 4.286 4.470 0.000 0.000 0.232 112 S C 2.011 176.613 174.600 0.004 0.000 1.025 112 S CA 1.529 59.693 58.200 -0.059 0.000 0.993 112 S CB -0.580 62.597 63.200 -0.037 0.000 0.808 112 S HN 0.735 nan 8.310 nan 0.000 0.478 113 S N 1.345 117.025 115.700 -0.032 0.000 2.382 113 S HA -0.049 4.421 4.470 0.000 0.000 0.228 113 S C 1.841 176.418 174.600 -0.039 0.000 1.027 113 S CA 1.066 59.249 58.200 -0.029 0.000 0.991 113 S CB -0.699 62.481 63.200 -0.033 0.000 0.823 113 S HN 0.295 nan 8.310 nan 0.000 0.469 114 V N 1.244 121.129 119.914 -0.048 0.000 2.427 114 V HA -0.067 4.053 4.120 0.000 0.000 0.248 114 V C 2.126 178.198 176.094 -0.037 0.000 1.051 114 V CA 1.918 64.205 62.300 -0.022 0.000 1.048 114 V CB -1.062 30.767 31.823 0.008 0.000 0.666 114 V HN 0.601 nan 8.190 nan 0.000 0.456 115 F N 1.507 121.248 119.950 -0.349 0.000 2.146 115 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 115 F C 2.516 178.251 175.800 -0.107 0.000 1.096 115 F CA 1.658 59.413 58.000 -0.407 0.000 1.275 115 F CB -0.337 38.317 39.000 -0.576 0.000 1.008 115 F HN -0.038 nan 8.300 nan 0.000 0.480 116 R N 0.187 120.491 120.500 -0.325 0.000 2.075 116 R HA -0.086 4.254 4.340 0.000 0.000 0.232 116 R C 2.390 178.545 176.300 -0.241 0.000 1.126 116 R CA 1.588 57.473 56.100 -0.359 0.000 0.963 116 R CB -0.667 29.555 30.300 -0.130 0.000 0.858 116 R HN 0.379 nan 8.270 nan 0.000 0.435 117 L N 0.235 121.377 121.223 -0.136 0.000 2.056 117 L HA -0.138 4.202 4.340 0.000 0.000 0.207 117 L C 2.312 179.139 176.870 -0.071 0.000 1.078 117 L CA 1.159 55.950 54.840 -0.082 0.000 0.749 117 L CB -0.213 41.821 42.059 -0.042 0.000 0.901 117 L HN 0.158 nan 8.230 nan 0.000 0.433 118 S N -0.424 115.250 115.700 -0.043 0.000 2.382 118 S HA -0.244 4.226 4.470 0.000 0.000 0.228 118 S C 1.907 176.477 174.600 -0.051 0.000 1.027 118 S CA 1.395 59.600 58.200 0.009 0.000 0.991 118 S CB -0.155 63.141 63.200 0.160 0.000 0.823 118 S HN 0.295 nan 8.310 nan 0.000 0.469 119 K N 1.307 121.608 120.400 -0.165 0.000 2.057 119 K HA -0.007 4.313 4.320 0.000 0.000 0.207 119 K C 2.159 178.683 176.600 -0.127 0.000 1.049 119 K CA 1.097 57.264 56.287 -0.201 0.000 0.931 119 K CB -0.296 31.934 32.500 -0.450 0.000 0.714 119 K HN 0.312 nan 8.250 nan 0.000 0.440 120 A N 0.435 123.182 122.820 -0.122 0.000 2.015 120 A HA -0.079 4.241 4.320 0.000 0.000 0.219 120 A C 1.964 179.521 177.584 -0.045 0.000 1.163 120 A CA 1.594 53.585 52.037 -0.077 0.000 0.646 120 A CB -0.300 18.657 19.000 -0.072 0.000 0.806 120 A HN 0.295 nan 8.150 nan 0.000 0.448 121 V N -5.007 114.883 119.914 -0.039 0.000 3.644 121 V HA 0.109 4.229 4.120 0.000 0.000 0.267 121 V C 1.866 177.952 176.094 -0.014 0.000 1.277 121 V CA 0.574 62.861 62.300 -0.021 0.000 1.096 121 V CB -0.289 31.524 31.823 -0.016 0.000 0.828 121 V HN 0.268 nan 8.190 nan 0.000 0.446 122 M N 0.867 120.455 119.600 -0.020 0.000 2.117 122 M HA -0.071 4.409 4.480 0.000 0.000 0.262 122 M C 2.325 178.621 176.300 -0.007 0.000 1.065 122 M CA 1.820 57.112 55.300 -0.014 0.000 1.114 122 M CB -0.982 31.609 32.600 -0.015 0.000 1.361 122 M HN 0.382 nan 8.290 nan 0.000 0.408 123 R N -0.205 120.290 120.500 -0.009 0.000 2.094 123 R HA -0.166 4.174 4.340 0.000 0.000 0.239 123 R C 2.273 178.576 176.300 0.004 0.000 1.137 123 R CA 2.075 58.173 56.100 -0.002 0.000 0.943 123 R CB -0.627 29.671 30.300 -0.005 0.000 0.850 123 R HN 0.443 nan 8.270 nan 0.000 0.433 124 A N 0.431 123.255 122.820 0.006 0.000 1.898 124 A HA -0.167 4.153 4.320 0.000 0.000 0.216 124 A C 2.177 179.774 177.584 0.023 0.000 1.181 124 A CA 1.446 53.492 52.037 0.015 0.000 0.620 124 A CB -0.426 18.584 19.000 0.017 0.000 0.819 124 A HN 0.218 nan 8.150 nan 0.000 0.442 125 M N -1.155 118.457 119.600 0.020 0.000 2.065 125 M HA -0.172 4.308 4.480 0.000 0.000 0.259 125 M C 2.430 178.745 176.300 0.025 0.000 1.069 125 M CA 1.847 57.163 55.300 0.027 0.000 1.110 125 M CB -0.459 32.146 32.600 0.007 0.000 1.328 125 M HN 0.398 nan 8.290 nan 0.000 0.405 126 M N -0.511 119.096 119.600 0.012 0.000 2.229 126 M HA -0.195 4.285 4.480 0.000 0.000 0.264 126 M C 2.207 178.518 176.300 0.018 0.000 1.063 126 M CA 1.412 56.718 55.300 0.010 0.000 1.114 126 M CB -0.500 32.101 32.600 0.003 0.000 1.387 126 M HN 0.232 nan 8.290 nan 0.000 0.420 127 K N 1.049 121.460 120.400 0.018 0.000 2.025 127 K HA -0.148 4.172 4.320 0.000 0.000 0.207 127 K C 1.554 178.170 176.600 0.027 0.000 1.049 127 K CA 1.350 57.649 56.287 0.019 0.000 0.933 127 K CB 0.111 32.621 32.500 0.017 0.000 0.714 127 K HN 0.217 nan 8.250 nan 0.000 0.438 128 K N 0.241 120.663 120.400 0.037 0.000 2.487 128 K HA 0.052 4.372 4.320 0.000 0.000 0.192 128 K C 0.055 176.697 176.600 0.070 0.000 1.027 128 K CA 0.103 56.419 56.287 0.049 0.000 1.054 128 K CB 0.164 32.698 32.500 0.057 0.000 0.824 128 K HN 0.149 nan 8.250 nan 0.000 0.510 129 R N 0.985 121.522 120.500 0.061 0.000 3.525 129 R HA -0.200 4.140 4.340 0.000 0.000 0.276 129 R C -0.753 175.617 176.300 0.116 0.000 1.116 129 R CA 0.686 56.824 56.100 0.064 0.000 0.745 129 R CB -1.658 28.673 30.300 0.052 0.000 1.185 129 R HN 0.378 nan 8.270 nan 0.000 0.454 130 H N -1.438 117.636 119.070 0.006 0.000 3.086 130 H HA 0.537 5.093 4.556 -0.000 0.000 0.353 130 H C -0.634 174.698 175.328 0.008 0.000 1.134 130 H CA 0.365 56.417 56.048 0.007 0.000 1.248 130 H CB 2.021 31.789 29.762 0.011 0.000 1.878 130 H HN 0.294 nan 8.280 nan 0.000 0.527 131 G N 3.429 112.021 108.800 -0.346 0.000 2.519 131 G HA2 0.416 4.376 3.960 0.000 0.000 0.292 131 G HA3 0.416 4.376 3.960 0.000 0.000 0.292 131 G C -1.849 172.938 174.900 -0.188 0.000 1.507 131 G CA -0.840 44.174 45.100 -0.143 0.000 0.806 131 G HN 0.427 nan 8.290 nan 0.000 0.523 132 R N 0.238 120.691 120.500 -0.079 0.000 2.538 132 R HA 0.533 4.873 4.340 0.000 0.000 0.292 132 R C -1.264 175.012 176.300 -0.040 0.000 1.008 132 R CA -0.685 55.375 56.100 -0.066 0.000 0.896 132 R CB 2.108 32.394 30.300 -0.023 0.000 1.187 132 R HN 0.498 nan 8.270 nan 0.000 0.440 133 I N 4.890 125.434 120.570 -0.043 0.000 2.439 133 I HA 0.452 4.622 4.170 0.000 0.000 0.285 133 I C -0.373 175.731 176.117 -0.021 0.000 1.021 133 I CA -0.533 60.753 61.300 -0.023 0.000 1.091 133 I CB 1.727 39.719 38.000 -0.014 0.000 1.242 133 I HN 0.383 nan 8.210 nan 0.000 0.439 134 I N 5.287 125.849 120.570 -0.014 0.000 2.436 134 I HA 0.386 4.556 4.170 0.000 0.000 0.289 134 I C -0.360 175.757 176.117 0.000 0.000 1.010 134 I CA -0.367 60.927 61.300 -0.011 0.000 1.098 134 I CB 2.263 40.255 38.000 -0.015 0.000 1.266 134 I HN 0.413 nan 8.210 nan 0.000 0.434 135 T N 6.533 121.091 114.554 0.007 0.000 2.797 135 T HA 0.545 4.896 4.350 0.000 0.000 0.279 135 T C -0.279 174.422 174.700 0.001 0.000 0.991 135 T CA -0.379 61.730 62.100 0.014 0.000 0.979 135 T CB 1.395 70.287 68.868 0.039 0.000 0.943 135 T HN 0.124 nan 8.240 nan 0.000 0.444 136 I N 3.182 123.752 120.570 -0.001 0.000 2.315 136 I HA 0.422 4.592 4.170 0.000 0.000 0.291 136 I C 1.164 177.279 176.117 -0.004 0.000 1.006 136 I CA -0.002 61.295 61.300 -0.004 0.000 1.265 136 I CB 0.872 38.871 38.000 -0.002 0.000 1.387 136 I HN 0.746 nan 8.210 nan 0.000 0.475 137 G N 4.008 112.803 108.800 -0.009 0.000 2.634 137 G HA2 0.381 4.341 3.960 0.000 0.000 0.255 137 G HA3 0.381 4.341 3.960 0.000 0.000 0.255 137 G C -0.067 174.836 174.900 0.005 0.000 1.205 137 G CA -0.520 44.577 45.100 -0.005 0.000 0.884 137 G HN 0.699 nan 8.290 nan 0.000 0.549 138 S N -1.145 114.560 115.700 0.007 0.000 2.568 138 S HA 0.235 4.705 4.470 0.000 0.000 0.282 138 S C 0.133 174.753 174.600 0.032 0.000 1.338 138 S CA -0.760 57.448 58.200 0.014 0.000 1.045 138 S CB 1.447 64.651 63.200 0.008 0.000 0.873 138 S HN 0.472 nan 8.310 nan 0.000 0.516 139 V N 3.335 123.276 119.914 0.044 0.000 2.498 139 V HA 0.137 4.257 4.120 0.000 0.000 0.279 139 V C 0.348 176.498 176.094 0.094 0.000 1.048 139 V CA -0.759 61.587 62.300 0.076 0.000 0.967 139 V CB 1.329 33.199 31.823 0.079 0.000 0.988 139 V HN 0.828 nan 8.190 nan 0.000 0.473 140 V N 5.307 125.289 119.914 0.114 0.000 2.539 140 V HA 0.120 4.240 4.120 0.000 0.000 0.300 140 V C 1.335 177.477 176.094 0.080 0.000 1.019 140 V CA 1.511 63.850 62.300 0.064 0.000 1.160 140 V CB 0.476 32.313 31.823 0.024 0.000 0.901 140 V HN 1.120 nan 8.190 nan 0.000 0.481 141 G N 3.499 112.305 108.800 0.010 0.000 3.104 141 G HA2 0.346 4.306 3.960 0.000 0.000 0.237 141 G HA3 0.346 4.306 3.960 0.000 0.000 0.237 141 G C 0.399 175.263 174.900 -0.060 0.000 1.035 141 G CA 0.694 45.811 45.100 0.028 0.000 0.844 141 G HN 0.791 nan 8.290 nan 0.000 0.531 142 T N -2.514 111.975 114.554 -0.108 0.000 2.838 142 T HA 0.694 5.044 4.350 0.000 0.000 0.292 142 T C 0.114 174.725 174.700 -0.148 0.000 1.113 142 T CA -0.774 61.260 62.100 -0.110 0.000 1.008 142 T CB 1.927 70.763 68.868 -0.053 0.000 1.259 142 T HN -0.073 nan 8.240 nan 0.000 0.520 153 A N 0.425 123.235 122.820 -0.017 0.000 1.930 153 A HA 0.441 4.761 4.320 0.000 0.000 0.215 153 A C 2.332 179.869 177.584 -0.078 0.000 1.176 153 A CA 2.238 54.271 52.037 -0.005 0.000 0.632 153 A CB -0.880 18.150 19.000 0.050 0.000 0.819 153 A HN 1.568 nan 8.150 nan 0.000 0.445 154 A N -0.067 122.656 122.820 -0.163 0.000 1.898 154 A HA -0.131 4.189 4.320 0.000 0.000 0.216 154 A C 2.134 179.674 177.584 -0.073 0.000 1.181 154 A CA 1.900 53.846 52.037 -0.153 0.000 0.620 154 A CB -0.429 18.452 19.000 -0.199 0.000 0.819 154 A HN 0.514 nan 8.150 nan 0.000 0.442 155 K N -0.364 120.006 120.400 -0.050 0.000 2.026 155 K HA -0.070 4.250 4.320 0.000 0.000 0.208 155 K C 2.141 178.745 176.600 0.006 0.000 1.048 155 K CA 1.203 57.480 56.287 -0.016 0.000 0.929 155 K CB -0.300 32.197 32.500 -0.006 0.000 0.713 155 K HN 0.361 nan 8.250 nan 0.000 0.439 156 A N 0.505 123.331 122.820 0.011 0.000 1.930 156 A HA -0.024 4.296 4.320 0.000 0.000 0.217 156 A C 2.291 179.895 177.584 0.035 0.000 1.175 156 A CA 1.668 53.722 52.037 0.028 0.000 0.627 156 A CB -0.915 18.104 19.000 0.033 0.000 0.815 156 A HN 0.539 nan 8.150 nan 0.000 0.443 157 G N -0.326 108.487 108.800 0.022 0.000 2.422 157 G HA2 -0.077 3.883 3.960 0.000 0.000 0.218 157 G HA3 -0.077 3.883 3.960 0.000 0.000 0.218 157 G C 1.446 176.391 174.900 0.074 0.000 1.140 157 G CA 1.089 46.210 45.100 0.034 0.000 0.775 157 G HN 0.449 nan 8.290 nan 0.000 0.545 158 L N 0.723 121.980 121.223 0.056 0.000 2.046 158 L HA 0.104 4.444 4.340 0.000 0.000 0.208 158 L C 2.628 179.583 176.870 0.142 0.000 1.077 158 L CA 1.377 56.280 54.840 0.105 0.000 0.747 158 L CB -0.355 41.734 42.059 0.049 0.000 0.896 158 L HN 0.242 nan 8.230 nan 0.000 0.432 159 I N -0.736 119.881 120.570 0.078 0.000 2.315 159 I HA -0.185 3.985 4.170 0.000 0.000 0.248 159 I C 2.418 178.568 176.117 0.055 0.000 1.117 159 I CA 1.190 62.522 61.300 0.053 0.000 1.404 159 I CB -0.994 37.026 38.000 0.033 0.000 1.071 159 I HN 0.416 nan 8.210 nan 0.000 0.419 160 G N 0.638 109.482 108.800 0.073 0.000 2.408 160 G HA2 -0.304 3.656 3.960 0.000 0.000 0.217 160 G HA3 -0.304 3.656 3.960 0.000 0.000 0.217 160 G C 1.586 176.537 174.900 0.085 0.000 1.150 160 G CA 0.400 45.538 45.100 0.065 0.000 0.776 160 G HN 0.340 nan 8.290 nan 0.000 0.542 161 F N 2.234 122.184 119.950 -0.001 0.000 2.146 161 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 161 F C 2.805 178.615 175.800 0.016 0.000 1.096 161 F CA 1.732 59.738 58.000 0.010 0.000 1.275 161 F CB -0.335 38.677 39.000 0.020 0.000 1.008 161 F HN 0.140 nan 8.300 nan 0.000 0.480 162 S N 0.473 116.103 115.700 -0.117 0.000 2.368 162 S HA -0.188 4.282 4.470 0.000 0.000 0.225 162 S C 1.920 176.399 174.600 -0.202 0.000 1.030 162 S CA 1.496 59.571 58.200 -0.207 0.000 0.999 162 S CB -0.311 62.867 63.200 -0.035 0.000 0.844 162 S HN 0.389 nan 8.310 nan 0.000 0.459 163 K N 0.855 121.184 120.400 -0.118 0.000 2.097 163 K HA -0.019 4.301 4.320 0.000 0.000 0.206 163 K C 2.531 179.056 176.600 -0.125 0.000 1.049 163 K CA 1.259 57.488 56.287 -0.097 0.000 0.933 163 K CB -0.288 32.181 32.500 -0.051 0.000 0.717 163 K HN 0.206 nan 8.250 nan 0.000 0.442 164 S N 1.034 116.645 115.700 -0.149 0.000 2.355 164 S HA -0.097 4.373 4.470 0.000 0.000 0.222 164 S C 1.894 176.373 174.600 -0.202 0.000 1.031 164 S CA 0.794 58.909 58.200 -0.142 0.000 0.993 164 S CB -0.146 62.994 63.200 -0.101 0.000 0.859 164 S HN 0.218 nan 8.310 nan 0.000 0.453 165 L N 1.867 122.867 121.223 -0.372 0.000 2.093 165 L HA 0.150 4.490 4.340 0.000 0.000 0.208 165 L C 2.436 179.176 176.870 -0.216 0.000 1.085 165 L CA 1.948 56.572 54.840 -0.361 0.000 0.755 165 L CB -1.135 40.536 42.059 -0.646 0.000 0.904 165 L HN 0.312 nan 8.230 nan 0.000 0.435 166 A N -0.315 122.383 122.820 -0.202 0.000 1.892 166 A HA -0.269 4.051 4.320 0.000 0.000 0.218 166 A C 2.469 179.984 177.584 -0.116 0.000 1.188 166 A CA 2.055 54.006 52.037 -0.143 0.000 0.631 166 A CB -0.628 18.295 19.000 -0.129 0.000 0.822 166 A HN 0.496 nan 8.150 nan 0.000 0.447 167 R N -0.991 119.444 120.500 -0.107 0.000 2.096 167 R HA -0.145 4.195 4.340 0.000 0.000 0.235 167 R C 2.302 178.561 176.300 -0.068 0.000 1.127 167 R CA 1.521 57.573 56.100 -0.081 0.000 0.968 167 R CB -0.224 30.035 30.300 -0.068 0.000 0.861 167 R HN 0.800 nan 8.270 nan 0.000 0.440 168 E N 0.376 120.532 120.200 -0.073 0.000 2.107 168 E HA -0.123 4.227 4.350 0.000 0.000 0.191 168 E C 1.478 178.051 176.600 -0.046 0.000 0.982 168 E CA 1.379 57.748 56.400 -0.052 0.000 0.809 168 E CB 0.342 30.012 29.700 -0.050 0.000 0.756 168 E HN 0.268 nan 8.360 nan 0.000 0.459 169 V N -2.823 117.054 119.914 -0.061 0.000 3.483 169 V HA 0.442 4.562 4.120 0.000 0.000 0.301 169 V C 1.712 177.774 176.094 -0.055 0.000 1.389 169 V CA 0.536 62.805 62.300 -0.051 0.000 1.101 169 V CB 0.349 32.139 31.823 -0.055 0.000 0.971 169 V HN 0.242 nan 8.190 nan 0.000 0.434 170 A N 2.219 125.002 122.820 -0.062 0.000 1.940 170 A HA -0.159 4.161 4.320 0.000 0.000 0.219 170 A C 2.477 180.038 177.584 -0.038 0.000 1.176 170 A CA 2.398 54.396 52.037 -0.064 0.000 0.631 170 A CB -0.915 18.038 19.000 -0.079 0.000 0.814 170 A HN 1.046 nan 8.150 nan 0.000 0.446 171 S N -1.247 114.438 115.700 -0.025 0.000 2.507 171 S HA -0.045 4.425 4.470 0.000 0.000 0.235 171 S C 1.625 176.224 174.600 -0.003 0.000 0.988 171 S CA 1.197 59.392 58.200 -0.007 0.000 0.944 171 S CB -0.197 63.001 63.200 -0.004 0.000 0.762 171 S HN 0.416 nan 8.310 nan 0.000 0.526 172 R N 0.889 121.381 120.500 -0.012 0.000 2.359 172 R HA 0.353 4.693 4.340 0.000 0.000 0.231 172 R C 1.291 177.585 176.300 -0.009 0.000 0.913 172 R CA 0.462 56.558 56.100 -0.006 0.000 1.075 172 R CB -0.257 30.038 30.300 -0.008 0.000 1.087 172 R HN 0.568 nan 8.270 nan 0.000 0.515 173 G N 0.390 109.176 108.800 -0.023 0.000 2.132 173 G HA2 -0.237 3.723 3.960 0.000 0.000 0.228 173 G HA3 -0.237 3.723 3.960 0.000 0.000 0.228 173 G C -0.076 174.745 174.900 -0.130 0.000 1.000 173 G CA 0.045 45.117 45.100 -0.046 0.000 0.693 173 G HN 0.252 nan 8.290 nan 0.000 0.515 174 I N 1.543 122.048 120.570 -0.108 0.000 2.433 174 I HA 0.541 4.711 4.170 0.000 0.000 0.292 174 I C 0.620 176.663 176.117 -0.123 0.000 1.001 174 I CA -0.467 60.754 61.300 -0.133 0.000 1.119 174 I CB 2.122 40.070 38.000 -0.088 0.000 1.289 174 I HN 0.243 nan 8.210 nan 0.000 0.438 175 T N 2.932 117.405 114.554 -0.136 0.000 2.855 175 T HA 0.730 5.080 4.350 0.000 0.000 0.281 175 T C -0.611 174.030 174.700 -0.099 0.000 1.007 175 T CA -0.722 61.308 62.100 -0.117 0.000 1.009 175 T CB 1.863 70.659 68.868 -0.119 0.000 0.983 175 T HN 0.219 nan 8.240 nan 0.000 0.455 176 V N 4.035 123.892 119.914 -0.096 0.000 2.443 176 V HA 0.552 4.672 4.120 0.000 0.000 0.293 176 V C -0.601 175.449 176.094 -0.073 0.000 1.021 176 V CA -0.859 61.391 62.300 -0.084 0.000 0.848 176 V CB 1.143 32.899 31.823 -0.112 0.000 0.998 176 V HN 0.941 nan 8.190 nan 0.000 0.424 177 N N 2.537 121.206 118.700 -0.052 0.000 2.509 177 N HA 0.760 5.500 4.740 0.000 0.000 0.280 177 N C -1.425 174.068 175.510 -0.028 0.000 1.306 177 N CA -0.458 52.567 53.050 -0.042 0.000 0.782 177 N CB 2.781 41.245 38.487 -0.037 0.000 1.493 177 N HN 0.331 nan 8.380 nan 0.000 0.498 178 V N 0.986 120.880 119.914 -0.033 0.000 2.656 178 V HA 0.445 4.565 4.120 0.000 0.000 0.307 178 V C -0.447 175.611 176.094 -0.060 0.000 1.051 178 V CA -0.749 61.528 62.300 -0.038 0.000 0.893 178 V CB 2.200 33.996 31.823 -0.045 0.000 0.999 178 V HN 0.336 nan 8.190 nan 0.000 0.426 179 V N 3.536 123.421 119.914 -0.048 0.000 2.384 179 V HA 0.721 4.841 4.120 0.000 0.000 0.287 179 V C 0.323 176.375 176.094 -0.070 0.000 1.020 179 V CA -0.448 61.822 62.300 -0.051 0.000 0.850 179 V CB 1.683 33.502 31.823 -0.007 0.000 0.987 179 V HN 0.989 nan 8.190 nan 0.000 0.436 180 A N 8.310 131.051 122.820 -0.130 0.000 2.412 180 A HA 0.752 5.072 4.320 0.000 0.000 0.334 180 A C -2.368 175.217 177.584 0.001 0.000 1.419 180 A CA -1.548 50.431 52.037 -0.097 0.000 0.930 180 A CB 0.375 19.236 19.000 -0.231 0.000 1.149 180 A HN 0.581 nan 8.150 nan 0.000 0.515 181 P HA 0.317 nan 4.420 nan 0.000 0.276 181 P C 0.532 177.885 177.300 0.088 0.000 1.244 181 P CA 0.214 63.348 63.100 0.056 0.000 0.801 181 P CB 1.663 33.389 31.700 0.043 0.000 1.006 182 G N 0.998 109.863 108.800 0.108 0.000 3.227 182 G HA2 0.192 4.152 3.960 0.000 0.000 0.171 182 G HA3 0.192 4.152 3.960 0.000 0.000 0.171 182 G C -0.895 174.131 174.900 0.211 0.000 1.463 182 G CA -0.264 44.919 45.100 0.138 0.000 1.016 182 G HN 0.413 nan 8.290 nan 0.000 0.594 183 F N 2.204 122.165 119.950 0.018 0.000 2.509 183 F HA 0.410 4.937 4.527 -0.000 0.000 0.350 183 F C -0.155 175.651 175.800 0.009 0.000 1.220 183 F CA -2.079 55.928 58.000 0.012 0.000 1.151 183 F CB -0.453 38.553 39.000 0.009 0.000 1.379 183 F HN -0.154 nan 8.300 nan 0.000 0.610 184 I N 3.604 124.196 120.570 0.036 0.000 2.437 184 I HA 0.127 4.297 4.170 0.000 0.000 0.298 184 I C 0.280 176.277 176.117 -0.199 0.000 0.984 184 I CA -0.946 60.305 61.300 -0.082 0.000 1.214 184 I CB 1.322 39.315 38.000 -0.012 0.000 1.365 184 I HN 0.336 nan 8.210 nan 0.000 0.469 185 E N 4.563 124.642 120.200 -0.202 0.000 2.081 185 E HA 0.184 4.534 4.350 0.000 0.000 0.270 185 E C -0.358 176.171 176.600 -0.118 0.000 1.180 185 E CA 0.071 56.351 56.400 -0.200 0.000 0.926 185 E CB 0.110 29.714 29.700 -0.160 0.000 1.035 185 E HN 0.744 nan 8.360 nan 0.000 0.418 186 T N 0.355 114.848 114.554 -0.101 0.000 2.742 186 T HA 0.299 4.649 4.350 0.000 0.000 0.282 186 T C 0.621 175.297 174.700 -0.039 0.000 1.025 186 T CA -0.810 61.258 62.100 -0.053 0.000 1.020 186 T CB 0.894 69.747 68.868 -0.025 0.000 1.317 186 T HN 0.133 nan 8.240 nan 0.000 0.538 187 D N -0.016 120.371 120.400 -0.021 0.000 2.123 187 D HA -0.116 4.524 4.640 0.000 0.000 0.196 187 D C 1.878 178.179 176.300 0.003 0.000 0.992 187 D CA 1.075 55.068 54.000 -0.011 0.000 0.833 187 D CB -0.150 40.647 40.800 -0.005 0.000 0.954 187 D HN 0.449 nan 8.370 nan 0.000 0.455 188 M N 1.201 120.810 119.600 0.014 0.000 2.159 188 M HA -0.144 4.336 4.480 0.000 0.000 0.263 188 M C 1.965 178.300 176.300 0.059 0.000 1.063 188 M CA 1.690 57.012 55.300 0.036 0.000 1.110 188 M CB -0.508 32.119 32.600 0.046 0.000 1.374 188 M HN 0.069 nan 8.290 nan 0.000 0.411 189 T N -2.590 111.991 114.554 0.046 0.000 3.043 189 T HA 0.027 4.377 4.350 0.000 0.000 0.263 189 T C 1.753 176.461 174.700 0.013 0.000 1.094 189 T CA 0.407 62.545 62.100 0.064 0.000 1.127 189 T CB -0.339 68.466 68.868 -0.104 0.000 0.905 189 T HN 0.492 nan 8.240 nan 0.000 0.490 190 R N 0.870 121.361 120.500 -0.015 0.000 2.236 190 R HA 0.352 4.692 4.340 0.000 0.000 0.208 190 R C 2.422 178.726 176.300 0.008 0.000 1.036 190 R CA 0.782 56.872 56.100 -0.016 0.000 1.001 190 R CB -0.206 30.077 30.300 -0.028 0.000 0.896 190 R HN 0.498 nan 8.270 nan 0.000 0.464 191 A N 0.866 123.698 122.820 0.020 0.000 2.218 191 A HA 0.168 4.488 4.320 0.000 0.000 0.209 191 A C 0.900 178.506 177.584 0.036 0.000 1.168 191 A CA -0.003 52.048 52.037 0.024 0.000 0.804 191 A CB 0.059 19.072 19.000 0.022 0.000 0.834 191 A HN 0.057 nan 8.150 nan 0.000 0.482 192 L N 0.899 122.155 121.223 0.055 0.000 2.466 192 L HA 0.256 4.596 4.340 0.000 0.000 0.257 192 L C 1.034 177.937 176.870 0.054 0.000 1.189 192 L CA -0.467 54.414 54.840 0.068 0.000 0.813 192 L CB 1.031 43.162 42.059 0.119 0.000 1.118 192 L HN 0.368 nan 8.230 nan 0.000 0.471 193 S N -0.993 114.735 115.700 0.047 0.000 2.617 193 S HA 0.105 4.575 4.470 0.000 0.000 0.269 193 S C 0.483 175.110 174.600 0.046 0.000 1.292 193 S CA -0.817 57.406 58.200 0.037 0.000 1.010 193 S CB 1.285 64.501 63.200 0.027 0.000 0.944 193 S HN 0.561 nan 8.310 nan 0.000 0.536 194 D N 0.962 121.384 120.400 0.037 0.000 2.149 194 D HA -0.117 4.523 4.640 0.000 0.000 0.198 194 D C 1.288 177.613 176.300 0.042 0.000 0.990 194 D CA 1.313 55.337 54.000 0.040 0.000 0.839 194 D CB -0.311 40.505 40.800 0.028 0.000 0.948 194 D HN 0.613 nan 8.370 nan 0.000 0.460 195 D N 0.502 120.920 120.400 0.030 0.000 2.117 195 D HA -0.118 4.522 4.640 0.000 0.000 0.197 195 D C 2.152 178.467 176.300 0.025 0.000 0.987 195 D CA 0.767 54.782 54.000 0.024 0.000 0.829 195 D CB -0.079 40.730 40.800 0.015 0.000 0.961 195 D HN 0.367 nan 8.370 nan 0.000 0.460 196 Q N 0.302 120.120 119.800 0.030 0.000 2.050 196 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 196 Q C 2.344 178.370 176.000 0.043 0.000 0.980 196 Q CA 1.069 56.886 55.803 0.023 0.000 0.840 196 Q CB -0.055 28.701 28.738 0.030 0.000 0.898 196 Q HN 0.252 nan 8.270 nan 0.000 0.424 197 R N 0.488 121.058 120.500 0.117 0.000 2.083 197 R HA -0.137 4.203 4.340 0.000 0.000 0.237 197 R C 2.347 178.758 176.300 0.186 0.000 1.137 197 R CA 1.290 57.537 56.100 0.245 0.000 0.951 197 R CB -0.528 29.902 30.300 0.218 0.000 0.851 197 R HN 0.221 nan 8.270 nan 0.000 0.434 198 A N 0.968 123.848 122.820 0.100 0.000 1.902 198 A HA -0.095 4.225 4.320 0.000 0.000 0.217 198 A C 2.442 180.047 177.584 0.034 0.000 1.181 198 A CA 1.786 53.863 52.037 0.068 0.000 0.623 198 A CB -1.215 17.811 19.000 0.043 0.000 0.818 198 A HN 0.482 nan 8.150 nan 0.000 0.443 199 G N 0.083 108.886 108.800 0.005 0.000 2.421 199 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 199 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 199 G C 1.529 176.386 174.900 -0.071 0.000 1.171 199 G CA 1.201 46.283 45.100 -0.030 0.000 0.775 199 G HN 0.494 nan 8.290 nan 0.000 0.543 200 I N -0.049 120.434 120.570 -0.144 0.000 2.163 200 I HA -0.084 4.086 4.170 0.000 0.000 0.240 200 I C 2.532 178.569 176.117 -0.132 0.000 1.081 200 I CA 0.454 61.569 61.300 -0.310 0.000 1.353 200 I CB -0.350 37.115 38.000 -0.892 0.000 1.054 200 I HN 0.104 nan 8.210 nan 0.000 0.407 201 L N 1.422 122.683 121.223 0.064 0.000 2.197 201 L HA -0.218 4.122 4.340 0.000 0.000 0.215 201 L C 2.467 179.381 176.870 0.074 0.000 1.095 201 L CA 1.985 56.931 54.840 0.175 0.000 0.764 201 L CB -0.794 41.388 42.059 0.205 0.000 0.897 201 L HN 0.242 nan 8.230 nan 0.000 0.436 202 A N -1.602 121.236 122.820 0.030 0.000 2.067 202 A HA -0.202 4.118 4.320 0.000 0.000 0.219 202 A C 2.073 179.659 177.584 0.003 0.000 1.158 202 A CA 1.426 53.472 52.037 0.014 0.000 0.661 202 A CB -0.424 18.578 19.000 0.002 0.000 0.801 202 A HN 0.664 nan 8.150 nan 0.000 0.452 203 Q N -0.616 119.177 119.800 -0.012 0.000 2.403 203 Q HA 0.163 4.503 4.340 0.000 0.000 0.203 203 Q C -0.726 175.276 176.000 0.003 0.000 0.932 203 Q CA -0.031 55.761 55.803 -0.019 0.000 0.945 203 Q CB 0.492 29.199 28.738 -0.052 0.000 1.045 203 Q HN 0.383 nan 8.270 nan 0.000 0.511 204 V N 1.785 121.718 119.914 0.031 0.000 2.313 204 V HA 0.128 4.248 4.120 0.000 0.000 0.278 204 V C -1.812 174.305 176.094 0.039 0.000 1.017 204 V CA -1.378 60.952 62.300 0.051 0.000 0.823 204 V CB 1.346 33.231 31.823 0.103 0.000 1.010 204 V HN 0.025 nan 8.190 nan 0.000 0.443 205 P HA -0.189 nan 4.420 nan 0.000 0.216 205 P C 1.669 178.982 177.300 0.021 0.000 1.153 205 P CA 1.758 64.868 63.100 0.018 0.000 0.858 205 P CB 0.270 31.977 31.700 0.011 0.000 0.789 206 A N -0.763 122.072 122.820 0.026 0.000 2.032 206 A HA 0.052 4.372 4.320 0.000 0.000 0.221 206 A C 1.934 179.532 177.584 0.024 0.000 1.165 206 A CA 1.787 53.838 52.037 0.023 0.000 0.645 206 A CB -1.696 17.320 19.000 0.026 0.000 0.807 206 A HN 0.307 nan 8.150 nan 0.000 0.453 207 G N -1.193 107.627 108.800 0.034 0.000 2.148 207 G HA2 -0.307 3.653 3.960 0.000 0.000 0.254 207 G HA3 -0.307 3.653 3.960 0.000 0.000 0.254 207 G C 0.201 175.121 174.900 0.033 0.000 0.981 207 G CA 0.974 46.094 45.100 0.033 0.000 0.670 207 G HN 1.372 nan 8.290 nan 0.000 0.528 208 R N -1.418 119.103 120.500 0.034 0.000 2.781 208 R HA 0.805 5.145 4.340 0.000 0.000 0.269 208 R C -0.569 175.738 176.300 0.012 0.000 1.025 208 R CA -1.296 54.813 56.100 0.015 0.000 0.914 208 R CB 0.900 31.199 30.300 -0.002 0.000 1.236 208 R HN 0.138 nan 8.270 nan 0.000 0.465 209 L N 0.818 122.012 121.223 -0.048 0.000 2.379 209 L HA 0.528 4.868 4.340 0.000 0.000 0.269 209 L C 0.843 177.668 176.870 -0.076 0.000 1.084 209 L CA -0.726 54.045 54.840 -0.114 0.000 0.802 209 L CB 1.406 43.280 42.059 -0.308 0.000 1.175 209 L HN 0.920 nan 8.230 nan 0.000 0.448 210 G N 0.121 108.886 108.800 -0.059 0.000 2.476 210 G HA2 0.497 4.457 3.960 0.000 0.000 0.286 210 G HA3 0.497 4.457 3.960 0.000 0.000 0.286 210 G C -0.153 174.714 174.900 -0.055 0.000 1.177 210 G CA -0.288 44.792 45.100 -0.034 0.000 0.870 210 G HN 0.737 nan 8.290 nan 0.000 0.528 211 G N -1.144 107.633 108.800 -0.039 0.000 2.425 211 G HA2 0.530 4.490 3.960 0.000 0.000 0.302 211 G HA3 0.530 4.490 3.960 0.000 0.000 0.302 211 G C 1.071 175.951 174.900 -0.034 0.000 1.159 211 G CA 0.431 45.505 45.100 -0.044 0.000 0.865 211 G HN 0.977 nan 8.290 nan 0.000 0.515 212 A N 0.512 123.308 122.820 -0.040 0.000 1.940 212 A HA -0.145 4.175 4.320 0.000 0.000 0.219 212 A C 2.207 179.777 177.584 -0.023 0.000 1.176 212 A CA 2.212 54.229 52.037 -0.032 0.000 0.631 212 A CB -0.409 18.566 19.000 -0.042 0.000 0.814 212 A HN 0.604 nan 8.150 nan 0.000 0.446 213 Q N 0.246 120.031 119.800 -0.025 0.000 2.226 213 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 213 Q C 1.723 177.722 176.000 -0.002 0.000 0.975 213 Q CA 2.015 57.809 55.803 -0.015 0.000 0.866 213 Q CB -0.378 28.349 28.738 -0.018 0.000 0.915 213 Q HN 0.779 nan 8.270 nan 0.000 0.440 214 E N -0.749 119.449 120.200 -0.003 0.000 2.150 214 E HA -0.147 4.203 4.350 0.000 0.000 0.193 214 E C 1.589 178.200 176.600 0.017 0.000 0.985 214 E CA 0.914 57.317 56.400 0.006 0.000 0.814 214 E CB -0.016 29.685 29.700 0.002 0.000 0.752 214 E HN 0.332 nan 8.360 nan 0.000 0.466 215 I N 1.148 121.726 120.570 0.014 0.000 2.353 215 I HA -0.161 4.009 4.170 0.000 0.000 0.248 215 I C 2.309 178.442 176.117 0.026 0.000 1.119 215 I CA 0.904 62.216 61.300 0.021 0.000 1.417 215 I CB -0.564 37.443 38.000 0.013 0.000 1.078 215 I HN -0.009 nan 8.210 nan 0.000 0.421 216 A N 0.440 123.271 122.820 0.017 0.000 1.933 216 A HA -0.193 4.127 4.320 0.000 0.000 0.218 216 A C 2.106 179.719 177.584 0.048 0.000 1.175 216 A CA 1.726 53.775 52.037 0.020 0.000 0.628 216 A CB -0.689 18.313 19.000 0.004 0.000 0.814 216 A HN 0.431 nan 8.150 nan 0.000 0.444 217 N N 0.559 119.290 118.700 0.052 0.000 2.142 217 N HA -0.095 4.645 4.740 0.000 0.000 0.186 217 N C 1.881 177.465 175.510 0.124 0.000 1.023 217 N CA 1.548 54.645 53.050 0.078 0.000 0.852 217 N CB -0.562 37.954 38.487 0.048 0.000 0.998 217 N HN 0.472 nan 8.380 nan 0.000 0.424 218 A N 0.745 123.628 122.820 0.105 0.000 1.898 218 A HA -0.046 4.274 4.320 0.000 0.000 0.216 218 A C 2.516 180.210 177.584 0.183 0.000 1.181 218 A CA 1.126 53.255 52.037 0.154 0.000 0.620 218 A CB -0.698 18.363 19.000 0.100 0.000 0.819 218 A HN 0.094 nan 8.150 nan 0.000 0.442 219 V N -0.063 119.917 119.914 0.110 0.000 2.295 219 V HA -0.242 3.878 4.120 0.000 0.000 0.246 219 V C 3.065 179.221 176.094 0.104 0.000 1.049 219 V CA 1.898 64.244 62.300 0.077 0.000 1.024 219 V CB -1.251 30.589 31.823 0.028 0.000 0.648 219 V HN 0.606 nan 8.190 nan 0.000 0.447 220 A N -0.288 122.614 122.820 0.136 0.000 1.908 220 A HA -0.264 4.056 4.320 0.000 0.000 0.218 220 A C 2.114 179.886 177.584 0.315 0.000 1.181 220 A CA 2.164 54.332 52.037 0.219 0.000 0.627 220 A CB -0.721 18.412 19.000 0.222 0.000 0.818 220 A HN 0.551 nan 8.150 nan 0.000 0.445 221 F N 0.629 120.657 119.950 0.129 0.000 2.075 221 F HA -0.116 4.411 4.527 0.000 0.000 0.297 221 F C 1.832 177.694 175.800 0.102 0.000 1.113 221 F CA 1.738 59.798 58.000 0.100 0.000 1.218 221 F CB -0.472 38.565 39.000 0.061 0.000 0.984 221 F HN 0.129 nan 8.300 nan 0.000 0.472 222 L N -0.014 121.116 121.223 -0.155 0.000 2.191 222 L HA -0.135 4.205 4.340 0.000 0.000 0.212 222 L C 2.621 179.410 176.870 -0.134 0.000 1.103 222 L CA 0.986 55.669 54.840 -0.260 0.000 0.769 222 L CB -1.027 40.997 42.059 -0.059 0.000 0.908 222 L HN 0.293 nan 8.230 nan 0.000 0.438 223 A N -0.480 122.359 122.820 0.031 0.000 2.067 223 A HA -0.012 4.308 4.320 0.000 0.000 0.217 223 A C 1.598 179.361 177.584 0.298 0.000 1.156 223 A CA 0.732 52.866 52.037 0.162 0.000 0.683 223 A CB -0.303 18.791 19.000 0.156 0.000 0.808 223 A HN 0.455 nan 8.150 nan 0.000 0.455 224 S N -0.254 115.538 115.700 0.153 0.000 2.641 224 S HA 0.143 4.613 4.470 0.000 0.000 0.261 224 S C 0.319 174.858 174.600 -0.101 0.000 1.257 224 S CA 0.046 58.184 58.200 -0.103 0.000 0.983 224 S CB 0.426 63.508 63.200 -0.198 0.000 0.990 224 S HN 0.310 nan 8.310 nan 0.000 0.572 225 D N 0.066 120.398 120.400 -0.113 0.000 2.317 225 D HA -0.014 4.626 4.640 0.000 0.000 0.211 225 D C 1.532 177.798 176.300 -0.058 0.000 0.966 225 D CA 0.681 54.659 54.000 -0.037 0.000 0.876 225 D CB -0.242 40.538 40.800 -0.034 0.000 0.927 225 D HN 0.684 nan 8.370 nan 0.000 0.519 226 E N 0.794 120.940 120.200 -0.091 0.000 2.209 226 E HA -0.088 4.262 4.350 0.000 0.000 0.196 226 E C 1.078 177.613 176.600 -0.108 0.000 0.993 226 E CA 0.786 57.167 56.400 -0.032 0.000 0.819 226 E CB 0.009 29.761 29.700 0.087 0.000 0.745 226 E HN 0.158 nan 8.360 nan 0.000 0.477 227 A N -0.874 121.760 122.820 -0.310 0.000 2.701 227 A HA 0.588 4.908 4.320 0.000 0.000 0.297 227 A C 1.522 179.031 177.584 -0.125 0.000 1.197 227 A CA 0.477 52.328 52.037 -0.310 0.000 0.963 227 A CB -0.020 18.549 19.000 -0.718 0.000 1.175 227 A HN 0.210 nan 8.150 nan 0.000 0.531 228 A N -0.977 121.819 122.820 -0.041 0.000 2.076 228 A HA -0.126 4.194 4.320 0.000 0.000 0.220 228 A C 1.518 179.155 177.584 0.087 0.000 1.160 228 A CA 1.464 53.506 52.037 0.008 0.000 0.653 228 A CB -0.478 18.548 19.000 0.043 0.000 0.801 228 A HN 0.659 nan 8.150 nan 0.000 0.455 229 Y N -0.524 119.747 120.300 -0.049 0.000 2.485 229 Y HA 0.432 4.982 4.550 -0.000 0.000 0.260 229 Y C 0.065 175.950 175.900 -0.025 0.000 1.173 229 Y CA -1.162 56.921 58.100 -0.028 0.000 1.252 229 Y CB 0.108 38.564 38.460 -0.008 0.000 1.123 229 Y HN 0.141 nan 8.280 nan 0.000 0.524 230 I N 0.657 121.209 120.570 -0.031 0.000 2.330 230 I HA 0.309 4.479 4.170 0.000 0.000 0.289 230 I C -0.045 176.010 176.117 -0.103 0.000 1.001 230 I CA -0.248 61.013 61.300 -0.064 0.000 1.193 230 I CB 1.433 39.424 38.000 -0.016 0.000 1.345 230 I HN -0.115 nan 8.210 nan 0.000 0.461 231 T N 3.442 117.921 114.554 -0.125 0.000 2.942 231 T HA 0.526 4.876 4.350 0.000 0.000 0.327 231 T C 0.328 174.966 174.700 -0.103 0.000 1.360 231 T CA 0.301 62.331 62.100 -0.116 0.000 1.055 231 T CB 1.470 70.256 68.868 -0.137 0.000 1.261 231 T HN 0.942 nan 8.240 nan 0.000 0.485 232 G N 2.465 111.212 108.800 -0.088 0.000 2.143 232 G HA2 -0.175 3.785 3.960 0.000 0.000 0.248 232 G HA3 -0.175 3.785 3.960 0.000 0.000 0.248 232 G C -0.138 174.732 174.900 -0.051 0.000 0.991 232 G CA 0.743 45.797 45.100 -0.077 0.000 0.689 232 G HN 0.867 nan 8.290 nan 0.000 0.522 233 E N 0.295 120.470 120.200 -0.042 0.000 2.214 233 E HA 0.703 5.053 4.350 0.000 0.000 0.274 233 E C -0.088 176.498 176.600 -0.024 0.000 0.977 233 E CA -0.295 56.094 56.400 -0.018 0.000 0.827 233 E CB 0.983 30.682 29.700 -0.000 0.000 1.130 233 E HN 0.036 nan 8.360 nan 0.000 0.394 234 T N 4.528 119.068 114.554 -0.023 0.000 2.821 234 T HA 0.307 4.657 4.350 0.000 0.000 0.307 234 T C -0.966 173.659 174.700 -0.126 0.000 1.034 234 T CA -0.544 61.493 62.100 -0.104 0.000 0.953 234 T CB 0.133 68.920 68.868 -0.135 0.000 0.968 234 T HN 0.343 nan 8.240 nan 0.000 0.462 235 L N 5.539 126.699 121.223 -0.104 0.000 2.261 235 L HA 0.403 4.743 4.340 0.000 0.000 0.289 235 L C -0.509 176.304 176.870 -0.096 0.000 1.059 235 L CA -0.338 54.487 54.840 -0.025 0.000 0.816 235 L CB -0.303 41.784 42.059 0.047 0.000 1.191 235 L HN 0.586 nan 8.230 nan 0.000 0.431 236 H N 3.421 122.512 119.070 0.035 0.000 2.580 236 H HA 0.486 5.042 4.556 0.000 0.000 0.322 236 H C -0.447 174.899 175.328 0.031 0.000 1.082 236 H CA -0.331 55.736 56.048 0.031 0.000 1.383 236 H CB 1.208 30.985 29.762 0.026 0.000 1.450 236 H HN 0.364 nan 8.280 nan 0.000 0.505 237 V N 4.257 124.247 119.914 0.127 0.000 2.315 237 V HA 0.142 4.262 4.120 0.000 0.000 0.265 237 V C 0.301 176.449 176.094 0.090 0.000 1.019 237 V CA -0.545 61.807 62.300 0.086 0.000 0.824 237 V CB -0.113 31.743 31.823 0.055 0.000 1.072 237 V HN 1.035 nan 8.190 nan 0.000 0.448 238 N N 2.011 120.768 118.700 0.096 0.000 2.240 238 N HA 0.200 4.940 4.740 0.000 0.000 0.240 238 N C 1.165 176.718 175.510 0.071 0.000 1.277 238 N CA 0.133 53.238 53.050 0.091 0.000 0.873 238 N CB 1.405 39.955 38.487 0.105 0.000 1.222 238 N HN 0.657 nan 8.380 nan 0.000 0.507 239 G N 0.626 109.458 108.800 0.054 0.000 2.187 239 G HA2 -0.220 3.740 3.960 0.000 0.000 0.261 239 G HA3 -0.220 3.740 3.960 0.000 0.000 0.261 239 G C 0.891 175.810 174.900 0.032 0.000 1.000 239 G CA 0.483 45.607 45.100 0.040 0.000 0.718 239 G HN 1.252 nan 8.290 nan 0.000 0.519 240 G N -1.758 107.058 108.800 0.027 0.000 2.192 240 G HA2 -0.133 3.827 3.960 0.000 0.000 0.193 240 G HA3 -0.133 3.827 3.960 0.000 0.000 0.193 240 G C 0.524 175.425 174.900 0.002 0.000 0.999 240 G CA 0.829 45.935 45.100 0.010 0.000 0.659 240 G HN 0.897 nan 8.290 nan 0.000 0.503 241 M N 0.000 119.608 119.600 0.013 0.000 2.572 241 M HA 0.000 4.480 4.480 0.000 0.000 0.227 241 M CA 0.000 55.302 55.300 0.003 0.000 0.988 241 M CB 0.000 32.615 32.600 0.025 0.000 1.302 241 M HN 0.000 nan 8.290 nan 0.000 0.411