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 3ir8_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVIAKQMTYK VYMSGTVNGH YFEVEGDGKG KPYEGEQTVK LTVTKGGPLP DATA SEQUENCE FAWDILSPQL XXXSIPFTKY PEDIPDYFKQ SFPEGYTWER SMNFEDGAVC DATA SEQUENCE TVSNDSSIQG NCFIYNVKIS GENFPPNGPV MQKKTQGWEP STERLFARDG DATA SEQUENCE MLIGNDYMAL KLEGGGHYLC EFKSTYKAKK PVRMPGRHEI DRKLDVTSHN DATA SEQUENCE RDYTSVEQCE IAIARHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.632 174.600 0.054 0.000 1.055 2 S CA 0.000 58.222 58.200 0.036 0.000 1.107 2 S CB 0.000 63.223 63.200 0.039 0.000 0.593 3 V N 0.154 120.104 119.914 0.060 0.000 3.113 3 V HA 0.752 4.872 4.120 0.000 0.000 0.316 3 V C -0.355 175.801 176.094 0.105 0.000 1.125 3 V CA -1.191 61.169 62.300 0.098 0.000 1.026 3 V CB 1.022 32.910 31.823 0.107 0.000 1.080 3 V HN 0.761 nan 8.190 nan 0.000 0.444 4 I N 2.234 122.895 120.570 0.152 0.000 2.692 4 I HA 0.412 4.582 4.170 0.000 0.000 0.284 4 I C 1.083 177.318 176.117 0.197 0.000 1.159 4 I CA 0.611 61.971 61.300 0.098 0.000 1.423 4 I CB 0.687 38.707 38.000 0.032 0.000 1.380 4 I HN 1.064 nan 8.210 nan 0.000 0.580 5 A N 6.589 129.460 122.820 0.086 0.000 2.296 5 A HA 0.212 4.532 4.320 0.000 0.000 0.264 5 A C 1.254 178.980 177.584 0.237 0.000 1.097 5 A CA -0.278 51.830 52.037 0.119 0.000 0.811 5 A CB 0.265 19.284 19.000 0.031 0.000 1.072 5 A HN 0.785 nan 8.150 nan 0.000 0.495 6 K N -0.567 119.960 120.400 0.212 0.000 2.283 6 K HA -0.071 4.249 4.320 0.000 0.000 0.202 6 K C 0.054 176.779 176.600 0.207 0.000 1.048 6 K CA 1.137 57.580 56.287 0.261 0.000 0.948 6 K CB -0.009 32.578 32.500 0.144 0.000 0.742 6 K HN 0.701 nan 8.250 nan 0.000 0.458 7 Q N 0.035 119.922 119.800 0.145 0.000 2.337 7 Q HA 0.405 4.745 4.340 0.000 0.000 0.270 7 Q C -0.877 175.197 176.000 0.123 0.000 1.043 7 Q CA -0.513 55.381 55.803 0.152 0.000 0.794 7 Q CB 2.184 30.987 28.738 0.108 0.000 1.281 7 Q HN -0.077 nan 8.270 nan 0.000 0.446 8 M N 1.252 120.983 119.600 0.219 0.000 2.593 8 M HA 0.477 4.957 4.480 0.000 0.000 0.290 8 M C -0.298 176.194 176.300 0.319 0.000 1.244 8 M CA -0.561 54.840 55.300 0.167 0.000 0.857 8 M CB 2.332 34.976 32.600 0.072 0.000 1.738 8 M HN 0.794 nan 8.290 nan 0.000 0.461 9 T N -0.802 113.868 114.554 0.192 0.000 2.938 9 T HA 0.901 5.251 4.350 0.000 0.000 0.285 9 T C -0.932 173.985 174.700 0.363 0.000 1.028 9 T CA -0.460 61.759 62.100 0.198 0.000 1.005 9 T CB 1.968 70.864 68.868 0.046 0.000 1.157 9 T HN 0.645 nan 8.240 nan 0.000 0.550 10 Y N -2.642 117.741 120.300 0.139 0.000 2.625 10 Y HA 0.802 5.352 4.550 0.000 0.000 0.338 10 Y C -1.169 174.733 175.900 0.005 0.000 1.123 10 Y CA -1.389 56.761 58.100 0.085 0.000 1.046 10 Y CB 0.948 39.507 38.460 0.165 0.000 1.299 10 Y HN 0.634 nan 8.280 nan 0.000 0.464 11 K N 1.175 121.664 120.400 0.148 0.000 2.316 11 K HA 0.782 5.102 4.320 0.000 0.000 0.251 11 K C -1.569 175.061 176.600 0.051 0.000 0.934 11 K CA -0.756 55.523 56.287 -0.014 0.000 0.802 11 K CB 2.141 34.602 32.500 -0.065 0.000 1.171 11 K HN 0.870 nan 8.250 nan 0.000 0.426 12 V N 3.219 123.113 119.914 -0.034 0.000 2.656 12 V HA 0.663 4.783 4.120 0.000 0.000 0.307 12 V C -1.902 174.065 176.094 -0.212 0.000 1.051 12 V CA -0.627 61.739 62.300 0.111 0.000 0.893 12 V CB 1.334 33.403 31.823 0.409 0.000 0.999 12 V HN 0.893 nan 8.190 nan 0.000 0.426 13 Y N 6.689 127.103 120.300 0.191 0.000 2.326 13 Y HA 0.623 5.173 4.550 0.000 0.000 0.331 13 Y C 0.131 176.095 175.900 0.106 0.000 0.962 13 Y CA -0.505 57.673 58.100 0.131 0.000 1.167 13 Y CB 1.942 40.459 38.460 0.094 0.000 1.148 13 Y HN 0.679 nan 8.280 nan 0.000 0.463 14 M N 2.713 122.438 119.600 0.209 0.000 2.383 14 M HA 0.711 5.191 4.480 0.000 0.000 0.325 14 M C -1.336 174.968 176.300 0.006 0.000 1.092 14 M CA -0.124 55.247 55.300 0.118 0.000 0.961 14 M CB 1.372 34.067 32.600 0.158 0.000 1.672 14 M HN 0.583 nan 8.290 nan 0.000 0.438 15 S N 2.004 117.633 115.700 -0.117 0.000 2.566 15 S HA 1.008 5.479 4.470 0.000 0.000 0.298 15 S C -0.502 173.749 174.600 -0.581 0.000 1.083 15 S CA -0.540 57.450 58.200 -0.350 0.000 0.978 15 S CB 2.095 65.234 63.200 -0.101 0.000 1.073 15 S HN 0.997 nan 8.310 nan 0.000 0.491 16 G N 0.495 108.588 108.800 -1.180 0.000 2.495 16 G HA2 0.615 4.575 3.960 0.000 0.000 0.294 16 G HA3 0.615 4.575 3.960 0.000 0.000 0.294 16 G C -1.498 173.001 174.900 -0.668 0.000 1.397 16 G CA -0.536 44.087 45.100 -0.795 0.000 0.790 16 G HN 0.838 nan 8.290 nan 0.000 0.486 17 T N -2.402 112.097 114.554 -0.091 0.000 2.928 17 T HA 0.664 5.014 4.350 0.000 0.000 0.296 17 T C -1.227 173.583 174.700 0.183 0.000 1.000 17 T CA -0.717 61.466 62.100 0.138 0.000 0.989 17 T CB 1.787 70.748 68.868 0.156 0.000 1.005 17 T HN 0.900 nan 8.240 nan 0.000 0.442 18 V N 3.431 123.482 119.914 0.227 0.000 2.443 18 V HA 0.433 4.553 4.120 0.000 0.000 0.293 18 V C -0.108 176.057 176.094 0.118 0.000 1.021 18 V CA -0.968 61.348 62.300 0.028 0.000 0.848 18 V CB 1.024 32.487 31.823 -0.600 0.000 0.998 18 V HN 1.060 nan 8.190 nan 0.000 0.424 19 N N 4.182 122.963 118.700 0.134 0.000 2.716 19 N HA -0.212 4.528 4.740 0.000 0.000 0.250 19 N C 1.151 176.759 175.510 0.164 0.000 1.033 19 N CA 1.831 54.966 53.050 0.142 0.000 0.727 19 N CB -0.988 37.590 38.487 0.152 0.000 0.950 19 N HN 1.473 nan 8.380 nan 0.000 0.541 20 G N -1.701 107.197 108.800 0.162 0.000 2.199 20 G HA2 -0.368 3.592 3.960 0.000 0.000 0.254 20 G HA3 -0.368 3.592 3.960 0.000 0.000 0.254 20 G C -0.115 174.924 174.900 0.232 0.000 0.982 20 G CA 0.530 45.729 45.100 0.165 0.000 0.632 20 G HN 0.853 nan 8.290 nan 0.000 0.529 21 H N -0.249 118.952 119.070 0.217 0.000 2.652 21 H HA 0.588 5.144 4.556 0.000 0.000 0.298 21 H C -0.146 175.422 175.328 0.400 0.000 1.076 21 H CA -0.823 55.405 56.048 0.300 0.000 1.360 21 H CB 0.199 30.169 29.762 0.347 0.000 1.421 21 H HN 0.257 nan 8.280 nan 0.000 0.464 22 Y N 6.889 127.133 120.300 -0.092 0.000 2.309 22 Y HA 0.333 4.883 4.550 0.000 0.000 0.327 22 Y C -1.175 174.764 175.900 0.065 0.000 1.172 22 Y CA -0.519 57.557 58.100 -0.040 0.000 1.280 22 Y CB 0.208 38.611 38.460 -0.095 0.000 1.234 22 Y HN 0.612 nan 8.280 nan 0.000 0.512 23 F N 1.201 120.677 119.950 -0.790 0.000 2.713 23 F HA 0.723 5.250 4.527 0.000 0.000 0.311 23 F C -1.833 173.647 175.800 -0.533 0.000 1.141 23 F CA -1.269 56.485 58.000 -0.409 0.000 0.939 23 F CB 1.452 40.484 39.000 0.053 0.000 1.325 23 F HN 0.395 nan 8.300 nan 0.000 0.453 24 E N 1.018 121.170 120.200 -0.080 0.000 2.314 24 E HA 0.706 5.056 4.350 0.000 0.000 0.272 24 E C -1.770 174.969 176.600 0.231 0.000 0.884 24 E CA -1.184 55.205 56.400 -0.018 0.000 0.753 24 E CB 3.313 33.029 29.700 0.027 0.000 1.213 24 E HN 0.537 nan 8.360 nan 0.000 0.432 25 V N 1.924 121.982 119.914 0.240 0.000 2.789 25 V HA 0.393 4.513 4.120 0.000 0.000 0.311 25 V C -0.672 175.544 176.094 0.203 0.000 1.073 25 V CA -0.787 61.676 62.300 0.272 0.000 0.921 25 V CB 2.122 34.143 31.823 0.330 0.000 1.009 25 V HN 0.635 nan 8.190 nan 0.000 0.426 26 E N 1.508 121.806 120.200 0.163 0.000 2.266 26 E HA 0.735 5.085 4.350 0.000 0.000 0.268 26 E C -0.363 176.261 176.600 0.040 0.000 0.879 26 E CA -0.621 55.806 56.400 0.045 0.000 0.762 26 E CB 2.734 32.458 29.700 0.041 0.000 1.199 26 E HN 0.889 nan 8.360 nan 0.000 0.422 27 G N 1.642 110.419 108.800 -0.038 0.000 2.612 27 G HA2 0.408 4.368 3.960 0.000 0.000 0.298 27 G HA3 0.408 4.368 3.960 0.000 0.000 0.298 27 G C -1.294 173.550 174.900 -0.093 0.000 1.336 27 G CA -0.505 44.596 45.100 0.002 0.000 0.953 27 G HN 0.381 nan 8.290 nan 0.000 0.482 28 D N 0.156 120.484 120.400 -0.118 0.000 2.492 28 D HA 0.552 5.192 4.640 0.000 0.000 0.248 28 D C 0.089 176.177 176.300 -0.352 0.000 1.101 28 D CA -0.027 53.854 54.000 -0.198 0.000 0.840 28 D CB 2.190 42.916 40.800 -0.124 0.000 1.209 28 D HN 0.589 nan 8.370 nan 0.000 0.524 29 G N 1.102 109.481 108.800 -0.703 0.000 2.685 29 G HA2 0.774 4.735 3.960 0.000 0.000 0.298 29 G HA3 0.774 4.735 3.960 0.000 0.000 0.298 29 G C -0.905 173.609 174.900 -0.644 0.000 1.277 29 G CA -0.724 43.733 45.100 -1.072 0.000 0.986 29 G HN 0.441 nan 8.290 nan 0.000 0.487 30 K N -1.515 118.654 120.400 -0.384 0.000 2.579 30 K HA 0.826 5.146 4.320 0.000 0.000 0.284 30 K C -0.521 176.061 176.600 -0.031 0.000 0.990 30 K CA -0.739 55.515 56.287 -0.056 0.000 0.880 30 K CB 1.850 34.338 32.500 -0.019 0.000 1.488 30 K HN 1.516 nan 8.250 nan 0.000 0.425 31 G N -0.145 108.768 108.800 0.188 0.000 2.340 31 G HA2 0.367 4.327 3.960 0.000 0.000 0.299 31 G HA3 0.367 4.327 3.960 0.000 0.000 0.299 31 G C -1.914 173.297 174.900 0.519 0.000 1.291 31 G CA -0.876 44.355 45.100 0.218 0.000 0.841 31 G HN 0.319 nan 8.290 nan 0.000 0.500 32 K N 1.228 121.917 120.400 0.482 0.000 2.575 32 K HA 0.528 4.848 4.320 0.000 0.000 0.236 32 K C -2.023 174.779 176.600 0.336 0.000 0.976 32 K CA -1.224 55.278 56.287 0.357 0.000 0.985 32 K CB 1.796 34.439 32.500 0.237 0.000 1.198 32 K HN 0.369 nan 8.250 nan 0.000 0.464 33 P HA -0.090 nan 4.420 nan 0.000 0.220 33 P C 0.550 177.705 177.300 -0.242 0.000 1.148 33 P CA 1.079 64.043 63.100 -0.225 0.000 0.803 33 P CB 0.030 31.355 31.700 -0.625 0.000 0.782 34 Y N -0.837 119.515 120.300 0.087 0.000 2.523 34 Y HA -0.022 4.528 4.550 0.000 0.000 0.279 34 Y C 2.077 178.028 175.900 0.086 0.000 1.139 34 Y CA 0.579 58.727 58.100 0.081 0.000 1.296 34 Y CB -0.612 37.885 38.460 0.062 0.000 1.045 34 Y HN -0.048 nan 8.280 nan 0.000 0.538 35 E N -1.331 118.999 120.200 0.217 0.000 2.452 35 E HA 0.224 4.575 4.350 0.000 0.000 0.197 35 E C 1.858 178.532 176.600 0.124 0.000 1.022 35 E CA 0.428 56.922 56.400 0.157 0.000 0.890 35 E CB 0.055 29.843 29.700 0.147 0.000 0.918 35 E HN 0.571 nan 8.360 nan 0.000 0.496 36 G N 1.468 110.351 108.800 0.139 0.000 2.160 36 G HA2 -0.328 3.632 3.960 0.000 0.000 0.251 36 G HA3 -0.328 3.632 3.960 0.000 0.000 0.251 36 G C -0.178 174.796 174.900 0.122 0.000 1.008 36 G CA 0.621 45.790 45.100 0.115 0.000 0.724 36 G HN 0.470 nan 8.290 nan 0.000 0.514 37 E N -0.140 120.159 120.200 0.165 0.000 2.199 37 E HA 0.641 4.991 4.350 0.000 0.000 0.269 37 E C 0.162 176.815 176.600 0.088 0.000 0.899 37 E CA -0.629 55.838 56.400 0.112 0.000 0.772 37 E CB 1.276 31.035 29.700 0.099 0.000 1.155 37 E HN 0.656 nan 8.360 nan 0.000 0.408 38 Q N 0.232 120.028 119.800 -0.007 0.000 2.578 38 Q HA 0.638 4.978 4.340 0.000 0.000 0.284 38 Q C -1.339 174.637 176.000 -0.040 0.000 0.960 38 Q CA -1.095 54.633 55.803 -0.124 0.000 0.809 38 Q CB 1.851 30.331 28.738 -0.430 0.000 1.462 38 Q HN 0.513 nan 8.270 nan 0.000 0.392 39 T N -1.831 112.696 114.554 -0.044 0.000 2.883 39 T HA 0.803 5.153 4.350 0.000 0.000 0.301 39 T C -1.231 173.433 174.700 -0.060 0.000 1.158 39 T CA -0.796 61.296 62.100 -0.014 0.000 1.007 39 T CB 1.932 70.787 68.868 -0.021 0.000 1.186 39 T HN 0.832 nan 8.240 nan 0.000 0.499 40 V N 0.652 120.555 119.914 -0.019 0.000 2.969 40 V HA 0.649 4.769 4.120 0.000 0.000 0.304 40 V C -1.847 174.241 176.094 -0.010 0.000 1.192 40 V CA -0.876 61.382 62.300 -0.069 0.000 0.962 40 V CB 2.263 34.129 31.823 0.072 0.000 1.045 40 V HN 1.027 nan 8.190 nan 0.000 0.428 41 K N 6.470 126.844 120.400 -0.043 0.000 2.274 41 K HA 0.704 5.024 4.320 0.000 0.000 0.262 41 K C -1.550 175.064 176.600 0.022 0.000 0.961 41 K CA -0.718 55.558 56.287 -0.019 0.000 0.833 41 K CB 1.784 34.256 32.500 -0.047 0.000 1.102 41 K HN 0.338 nan 8.250 nan 0.000 0.436 42 L N 1.630 122.889 121.223 0.059 0.000 2.341 42 L HA 0.573 4.913 4.340 0.000 0.000 0.267 42 L C -0.052 176.879 176.870 0.101 0.000 1.009 42 L CA -0.601 54.325 54.840 0.143 0.000 0.819 42 L CB 1.802 44.077 42.059 0.360 0.000 1.323 42 L HN 0.623 nan 8.230 nan 0.000 0.425 43 T N 0.705 115.347 114.554 0.146 0.000 2.921 43 T HA 0.435 4.785 4.350 0.000 0.000 0.297 43 T C -0.412 174.406 174.700 0.198 0.000 1.013 43 T CA -0.411 61.761 62.100 0.121 0.000 0.990 43 T CB 2.223 71.140 68.868 0.082 0.000 1.023 43 T HN 0.184 nan 8.240 nan 0.000 0.447 44 V N 4.296 124.336 119.914 0.211 0.000 2.415 44 V HA 0.150 4.270 4.120 0.000 0.000 0.267 44 V C 1.771 177.974 176.094 0.180 0.000 1.042 44 V CA 0.293 62.739 62.300 0.243 0.000 1.000 44 V CB 0.275 32.246 31.823 0.247 0.000 1.015 44 V HN 1.180 nan 8.190 nan 0.000 0.478 45 T N 1.662 116.327 114.554 0.184 0.000 3.051 45 T HA 0.230 4.580 4.350 0.000 0.000 0.255 45 T C 0.550 175.340 174.700 0.149 0.000 1.085 45 T CA 0.240 62.431 62.100 0.151 0.000 1.109 45 T CB 0.315 69.272 68.868 0.148 0.000 0.921 45 T HN 0.518 nan 8.240 nan 0.000 0.488 46 K N -0.252 120.250 120.400 0.171 0.000 2.527 46 K HA 0.517 4.837 4.320 0.000 0.000 0.260 46 K C 0.227 176.951 176.600 0.207 0.000 0.937 46 K CA -0.469 55.921 56.287 0.172 0.000 0.826 46 K CB 2.050 34.659 32.500 0.182 0.000 1.359 46 K HN 0.112 nan 8.250 nan 0.000 0.434 47 G N 0.793 109.717 108.800 0.207 0.000 2.159 47 G HA2 -0.232 3.728 3.960 0.000 0.000 0.256 47 G HA3 -0.232 3.728 3.960 0.000 0.000 0.256 47 G C 0.317 175.442 174.900 0.375 0.000 0.977 47 G CA 0.044 45.312 45.100 0.280 0.000 0.652 47 G HN 0.817 nan 8.290 nan 0.000 0.531 48 G N 0.364 109.300 108.800 0.226 0.000 2.448 48 G HA2 0.695 4.655 3.960 0.000 0.000 0.285 48 G HA3 0.695 4.655 3.960 0.000 0.000 0.285 48 G C -1.108 173.860 174.900 0.113 0.000 1.176 48 G CA -0.378 44.810 45.100 0.147 0.000 0.852 48 G HN 0.345 nan 8.290 nan 0.000 0.530 49 P HA 0.219 nan 4.420 nan 0.000 0.275 49 P C -0.152 177.092 177.300 -0.094 0.000 1.228 49 P CA -0.384 62.718 63.100 0.002 0.000 0.786 49 P CB 1.244 32.938 31.700 -0.010 0.000 0.927 50 L N 4.337 125.424 121.223 -0.227 0.000 2.455 50 L HA 0.119 4.459 4.340 0.000 0.000 0.272 50 L C -0.970 175.528 176.870 -0.619 0.000 1.174 50 L CA -1.356 53.120 54.840 -0.606 0.000 0.869 50 L CB 0.204 41.617 42.059 -1.077 0.000 1.130 50 L HN 0.327 nan 8.230 nan 0.000 0.474 51 P HA 0.019 nan 4.420 nan 0.000 0.255 51 P C -0.639 176.535 177.300 -0.210 0.000 1.357 51 P CA 0.363 63.260 63.100 -0.338 0.000 0.839 51 P CB -0.234 31.312 31.700 -0.257 0.000 1.356 52 F N -2.526 117.256 119.950 -0.279 0.000 2.643 52 F HA 0.802 5.329 4.527 0.000 0.000 0.314 52 F C -0.551 175.064 175.800 -0.308 0.000 1.096 52 F CA -2.207 55.610 58.000 -0.304 0.000 0.953 52 F CB 0.482 39.281 39.000 -0.335 0.000 1.345 52 F HN -0.220 nan 8.300 nan 0.000 0.468 53 A N 2.695 125.463 122.820 -0.086 0.000 2.548 53 A HA -0.006 4.314 4.320 0.000 0.000 0.247 53 A C 0.810 178.351 177.584 -0.071 0.000 1.067 53 A CA -0.192 51.743 52.037 -0.171 0.000 0.757 53 A CB -0.333 18.555 19.000 -0.188 0.000 0.996 53 A HN 1.078 nan 8.150 nan 0.000 0.504 54 W N 2.586 123.665 121.300 -0.367 0.000 2.331 54 W HA -0.189 4.471 4.660 0.000 0.000 0.291 54 W C 0.459 176.986 176.519 0.013 0.000 1.214 54 W CA 2.139 59.357 57.345 -0.212 0.000 1.228 54 W CB -0.073 29.200 29.460 -0.311 0.000 1.135 54 W HN 0.846 nan 8.180 nan 0.000 0.537 55 D N 0.976 121.420 120.400 0.073 0.000 2.221 55 D HA -0.220 4.420 4.640 0.000 0.000 0.204 55 D C 1.995 178.495 176.300 0.333 0.000 0.982 55 D CA 2.047 56.134 54.000 0.145 0.000 0.857 55 D CB -0.607 40.072 40.800 -0.201 0.000 0.934 55 D HN 0.489 nan 8.370 nan 0.000 0.475 56 I N -2.124 118.567 120.570 0.201 0.000 2.830 56 I HA -0.106 4.064 4.170 0.000 0.000 0.263 56 I C 1.825 178.093 176.117 0.252 0.000 1.230 56 I CA 0.778 62.310 61.300 0.387 0.000 1.480 56 I CB -0.282 37.866 38.000 0.248 0.000 1.095 56 I HN -0.095 nan 8.210 nan 0.000 0.455 57 L N 1.175 122.389 121.223 -0.014 0.000 2.307 57 L HA 0.019 4.359 4.340 0.000 0.000 0.211 57 L C 2.888 179.726 176.870 -0.053 0.000 1.099 57 L CA 0.930 55.686 54.840 -0.140 0.000 0.816 57 L CB -0.606 41.125 42.059 -0.547 0.000 0.952 57 L HN 0.374 nan 8.230 nan 0.000 0.455 58 S N 0.630 116.354 115.700 0.039 0.000 2.383 58 S HA -0.064 4.406 4.470 0.000 0.000 0.229 58 S C -0.655 174.069 174.600 0.206 0.000 1.030 58 S CA 0.804 59.143 58.200 0.233 0.000 1.002 58 S CB -1.752 61.738 63.200 0.483 0.000 0.829 58 S HN 0.249 nan 8.310 nan 0.000 0.467 59 P HA 0.087 nan 4.420 nan 0.000 0.242 59 P C 0.543 177.898 177.300 0.092 0.000 1.197 59 P CA 0.601 63.732 63.100 0.053 0.000 0.765 59 P CB -0.112 31.593 31.700 0.008 0.000 0.936 60 Q N -0.972 118.919 119.800 0.153 0.000 2.220 60 Q HA 0.249 4.589 4.340 0.000 0.000 0.205 60 Q C 0.510 176.639 176.000 0.215 0.000 0.865 60 Q CA 0.095 56.051 55.803 0.256 0.000 0.960 60 Q CB 0.246 29.115 28.738 0.218 0.000 1.097 60 Q HN 0.325 nan 8.270 nan 0.000 0.493 66 I N 1.252 121.671 120.570 -0.251 0.000 2.761 66 I HA 0.129 4.299 4.170 0.000 0.000 0.261 66 I C -1.229 174.708 176.117 -0.299 0.000 1.198 66 I CA -0.012 61.010 61.300 -0.462 0.000 1.482 66 I CB -2.374 34.917 38.000 -1.182 0.000 1.100 66 I HN 0.323 nan 8.210 nan 0.000 0.445 67 P HA -0.108 nan 4.420 nan 0.000 0.230 67 P C 0.744 177.845 177.300 -0.332 0.000 1.158 67 P CA 1.009 63.951 63.100 -0.262 0.000 0.769 67 P CB -0.278 30.982 31.700 -0.734 0.000 0.807 68 F N -0.326 119.538 119.950 -0.144 0.000 2.871 68 F HA 0.181 4.708 4.527 0.000 0.000 0.317 68 F C 0.586 176.339 175.800 -0.078 0.000 1.193 68 F CA 0.056 58.017 58.000 -0.065 0.000 1.311 68 F CB -0.649 38.347 39.000 -0.007 0.000 1.380 68 F HN -0.298 nan 8.300 nan 0.000 0.557 69 T N 0.360 114.942 114.554 0.047 0.000 2.807 69 T HA 0.191 4.541 4.350 0.000 0.000 0.279 69 T C -0.295 174.445 174.700 0.067 0.000 0.993 69 T CA -0.927 61.181 62.100 0.015 0.000 0.970 69 T CB 1.602 70.459 68.868 -0.018 0.000 0.950 69 T HN 0.163 nan 8.240 nan 0.000 0.441 70 K N 3.237 123.640 120.400 0.005 0.000 2.349 70 K HA 0.219 4.539 4.320 0.000 0.000 0.289 70 K C -1.284 175.291 176.600 -0.041 0.000 1.064 70 K CA -0.186 56.123 56.287 0.037 0.000 0.947 70 K CB 0.241 32.757 32.500 0.027 0.000 1.007 70 K HN 0.562 nan 8.250 nan 0.000 0.478 71 Y N 5.288 125.593 120.300 0.009 0.000 2.360 71 Y HA 0.290 4.840 4.550 0.000 0.000 0.337 71 Y C -1.593 174.303 175.900 -0.007 0.000 1.039 71 Y CA -1.956 56.132 58.100 -0.020 0.000 1.109 71 Y CB 1.250 39.690 38.460 -0.032 0.000 1.201 71 Y HN 0.652 nan 8.280 nan 0.000 0.458 72 P HA 0.126 nan 4.420 nan 0.000 0.272 72 P C 0.421 177.769 177.300 0.080 0.000 1.230 72 P CA 0.222 63.354 63.100 0.052 0.000 0.788 72 P CB 0.905 32.603 31.700 -0.004 0.000 0.949 73 E N 1.642 121.882 120.200 0.068 0.000 2.171 73 E HA -0.240 4.110 4.350 0.000 0.000 0.197 73 E C 1.139 177.768 176.600 0.049 0.000 0.997 73 E CA 2.002 58.437 56.400 0.058 0.000 0.810 73 E CB -1.146 28.580 29.700 0.044 0.000 0.738 73 E HN 0.754 nan 8.360 nan 0.000 0.467 74 D N -1.166 119.269 120.400 0.058 0.000 2.328 74 D HA 0.137 4.777 4.640 0.000 0.000 0.221 74 D C 0.242 176.569 176.300 0.045 0.000 1.072 74 D CA -0.223 53.819 54.000 0.070 0.000 0.850 74 D CB -0.187 40.689 40.800 0.127 0.000 0.922 74 D HN 0.489 nan 8.370 nan 0.000 0.516 75 I N 1.174 121.741 120.570 -0.005 0.000 2.439 75 I HA 0.244 4.414 4.170 0.000 0.000 0.283 75 I C -2.464 173.616 176.117 -0.061 0.000 1.023 75 I CA -2.418 58.842 61.300 -0.067 0.000 1.100 75 I CB 2.213 40.112 38.000 -0.169 0.000 1.238 75 I HN -0.386 nan 8.210 nan 0.000 0.445 76 P HA -0.078 nan 4.420 nan 0.000 0.264 76 P C -0.697 176.365 177.300 -0.398 0.000 1.183 76 P CA 0.139 63.136 63.100 -0.173 0.000 0.763 76 P CB 0.471 32.098 31.700 -0.122 0.000 0.807 77 D N 2.478 122.598 120.400 -0.466 0.000 2.479 77 D HA 0.027 4.667 4.640 0.000 0.000 0.218 77 D C 0.717 176.714 176.300 -0.505 0.000 1.131 77 D CA -0.481 53.017 54.000 -0.837 0.000 0.916 77 D CB -0.079 40.422 40.800 -0.499 0.000 1.022 77 D HN 0.323 nan 8.370 nan 0.000 0.515 78 Y N 3.716 123.590 120.300 -0.710 0.000 2.165 78 Y HA -0.261 4.289 4.550 0.000 0.000 0.286 78 Y C 1.116 176.598 175.900 -0.697 0.000 1.155 78 Y CA 1.844 59.520 58.100 -0.707 0.000 1.164 78 Y CB -0.077 37.824 38.460 -0.931 0.000 0.978 78 Y HN 0.335 nan 8.280 nan 0.000 0.513 79 F N -0.000 119.805 119.950 -0.242 0.000 2.149 79 F HA -0.051 4.476 4.527 0.000 0.000 0.294 79 F C 2.273 178.055 175.800 -0.031 0.000 1.095 79 F CA 1.382 59.215 58.000 -0.278 0.000 1.276 79 F CB -0.632 38.163 39.000 -0.341 0.000 1.023 79 F HN -0.194 nan 8.300 nan 0.000 0.480 80 K N 0.269 120.749 120.400 0.134 0.000 2.057 80 K HA -0.195 4.125 4.320 0.000 0.000 0.207 80 K C 1.992 178.708 176.600 0.193 0.000 1.049 80 K CA 1.447 57.864 56.287 0.216 0.000 0.931 80 K CB -0.424 32.105 32.500 0.049 0.000 0.714 80 K HN 0.373 nan 8.250 nan 0.000 0.440 81 Q N 0.477 120.265 119.800 -0.020 0.000 2.234 81 Q HA -0.147 4.193 4.340 0.000 0.000 0.206 81 Q C 2.166 178.103 176.000 -0.105 0.000 0.980 81 Q CA 1.715 57.474 55.803 -0.074 0.000 0.869 81 Q CB -0.145 28.479 28.738 -0.190 0.000 0.912 81 Q HN 0.368 nan 8.270 nan 0.000 0.436 82 S N -0.299 115.280 115.700 -0.202 0.000 2.447 82 S HA -0.076 4.394 4.470 0.000 0.000 0.233 82 S C 0.466 174.894 174.600 -0.286 0.000 1.006 82 S CA 0.060 58.075 58.200 -0.308 0.000 0.957 82 S CB -0.219 62.744 63.200 -0.396 0.000 0.773 82 S HN 0.096 nan 8.310 nan 0.000 0.507 83 F N 3.109 123.114 119.950 0.093 0.000 2.459 83 F HA 0.360 4.887 4.527 0.000 0.000 0.346 83 F C -0.861 174.977 175.800 0.064 0.000 1.128 83 F CA -2.075 55.999 58.000 0.122 0.000 1.268 83 F CB 0.403 39.527 39.000 0.206 0.000 1.161 83 F HN 0.003 nan 8.300 nan 0.000 0.583 84 P HA -0.051 nan 4.420 nan 0.000 0.231 84 P C 0.767 178.190 177.300 0.205 0.000 1.168 84 P CA 0.919 64.204 63.100 0.307 0.000 0.779 84 P CB 0.296 32.100 31.700 0.173 0.000 0.844 85 E N 0.378 120.605 120.200 0.045 0.000 2.118 85 E HA 0.088 4.438 4.350 0.000 0.000 0.195 85 E C 1.431 177.970 176.600 -0.102 0.000 0.992 85 E CA 1.472 57.861 56.400 -0.017 0.000 0.804 85 E CB -0.792 28.881 29.700 -0.045 0.000 0.741 85 E HN 0.355 nan 8.360 nan 0.000 0.458 86 G N -0.891 107.692 108.800 -0.362 0.000 2.545 86 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 86 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 86 G C -0.871 173.886 174.900 -0.238 0.000 1.314 86 G CA -0.368 44.358 45.100 -0.623 0.000 0.906 86 G HN 0.369 nan 8.290 nan 0.000 0.563 87 Y N -2.516 117.700 120.300 -0.142 0.000 2.689 87 Y HA 0.835 5.385 4.550 0.000 0.000 0.333 87 Y C 0.079 176.070 175.900 0.153 0.000 1.208 87 Y CA -0.332 57.790 58.100 0.037 0.000 1.055 87 Y CB 1.038 39.578 38.460 0.134 0.000 1.304 87 Y HN 1.559 nan 8.280 nan 0.000 0.455 88 T N -0.985 113.778 114.554 0.349 0.000 2.916 88 T HA 0.810 5.160 4.350 0.000 0.000 0.292 88 T C -1.310 173.671 174.700 0.470 0.000 1.064 88 T CA -0.596 61.631 62.100 0.212 0.000 1.011 88 T CB 2.278 71.185 68.868 0.064 0.000 1.152 88 T HN 1.318 nan 8.240 nan 0.000 0.510 89 W N -0.508 120.897 121.300 0.176 0.000 3.137 89 W HA 0.708 5.368 4.660 0.000 0.000 0.324 89 W C -1.444 175.038 176.519 -0.061 0.000 1.253 89 W CA -0.893 56.478 57.345 0.043 0.000 1.183 89 W CB 0.909 30.386 29.460 0.028 0.000 1.424 89 W HN 0.567 nan 8.180 nan 0.000 0.566 90 E N 1.883 122.190 120.200 0.177 0.000 2.256 90 E HA 0.558 4.908 4.350 0.000 0.000 0.267 90 E C -1.183 175.486 176.600 0.115 0.000 0.892 90 E CA -1.150 55.292 56.400 0.070 0.000 0.775 90 E CB 3.432 33.126 29.700 -0.009 0.000 1.207 90 E HN 0.517 nan 8.360 nan 0.000 0.420 91 R N 0.747 121.304 120.500 0.096 0.000 2.564 91 R HA 0.360 4.700 4.340 0.000 0.000 0.284 91 R C -1.276 174.972 176.300 -0.087 0.000 1.031 91 R CA -0.311 55.787 56.100 -0.002 0.000 0.904 91 R CB 1.742 32.083 30.300 0.069 0.000 1.199 91 R HN 0.430 nan 8.270 nan 0.000 0.443 92 S N 4.345 119.967 115.700 -0.131 0.000 2.451 92 S HA 0.504 4.974 4.470 0.000 0.000 0.301 92 S C -0.479 173.991 174.600 -0.216 0.000 1.116 92 S CA -0.673 57.447 58.200 -0.133 0.000 1.093 92 S CB 0.746 63.894 63.200 -0.086 0.000 1.017 92 S HN 0.576 nan 8.310 nan 0.000 0.482 93 M N 5.001 124.462 119.600 -0.232 0.000 2.047 93 M HA 0.379 4.859 4.480 0.000 0.000 0.342 93 M C -0.692 175.462 176.300 -0.242 0.000 1.058 93 M CA -0.506 54.588 55.300 -0.343 0.000 0.991 93 M CB 0.885 33.255 32.600 -0.383 0.000 1.474 93 M HN 0.434 nan 8.290 nan 0.000 0.419 94 N N 4.011 122.584 118.700 -0.211 0.000 2.589 94 N HA 0.337 5.077 4.740 0.000 0.000 0.232 94 N C -1.075 174.357 175.510 -0.131 0.000 1.015 94 N CA -0.075 52.920 53.050 -0.091 0.000 0.931 94 N CB 0.472 38.939 38.487 -0.033 0.000 1.150 94 N HN 0.402 nan 8.380 nan 0.000 0.512 95 F N 0.963 120.909 119.950 -0.007 0.000 2.450 95 F HA 0.050 4.577 4.527 0.000 0.000 0.339 95 F C 2.163 177.956 175.800 -0.011 0.000 1.146 95 F CA -0.450 57.492 58.000 -0.097 0.000 1.267 95 F CB 0.982 39.888 39.000 -0.158 0.000 1.178 95 F HN 0.448 nan 8.300 nan 0.000 0.585 96 E N 0.016 120.318 120.200 0.170 0.000 2.265 96 E HA -0.212 4.138 4.350 0.000 0.000 0.196 96 E C 0.922 177.656 176.600 0.223 0.000 0.996 96 E CA 1.377 57.884 56.400 0.178 0.000 0.832 96 E CB -0.424 29.382 29.700 0.177 0.000 0.756 96 E HN 0.712 nan 8.360 nan 0.000 0.491 97 D N 0.050 120.652 120.400 0.336 0.000 2.349 97 D HA 0.030 4.670 4.640 0.000 0.000 0.224 97 D C 1.385 177.790 176.300 0.175 0.000 1.029 97 D CA 0.725 54.880 54.000 0.258 0.000 0.879 97 D CB 0.446 41.430 40.800 0.306 0.000 0.906 97 D HN 0.377 nan 8.370 nan 0.000 0.528 98 G N -0.194 108.707 108.800 0.167 0.000 2.195 98 G HA2 -0.156 3.804 3.960 0.000 0.000 0.224 98 G HA3 -0.156 3.804 3.960 0.000 0.000 0.224 98 G C 0.550 175.492 174.900 0.070 0.000 0.990 98 G CA 0.167 45.326 45.100 0.099 0.000 0.639 98 G HN 0.797 nan 8.290 nan 0.000 0.514 99 A N -0.291 122.586 122.820 0.094 0.000 2.483 99 A HA 0.639 4.959 4.320 0.000 0.000 0.238 99 A C 0.280 177.861 177.584 -0.005 0.000 1.070 99 A CA 0.920 52.888 52.037 -0.115 0.000 0.770 99 A CB 0.925 19.687 19.000 -0.397 0.000 1.008 99 A HN 1.273 nan 8.150 nan 0.000 0.497 100 V N 1.391 121.211 119.914 -0.156 0.000 2.760 100 V HA 0.382 4.502 4.120 0.000 0.000 0.309 100 V C -0.487 175.556 176.094 -0.084 0.000 1.077 100 V CA -0.573 61.717 62.300 -0.016 0.000 0.910 100 V CB 1.764 33.569 31.823 -0.031 0.000 1.008 100 V HN 1.084 nan 8.190 nan 0.000 0.424 101 C N 2.898 122.233 119.300 0.057 0.000 2.456 101 C HA 0.825 5.285 4.460 0.000 0.000 0.325 101 C C 0.527 175.515 174.990 -0.004 0.000 1.217 101 C CA -0.578 58.470 59.018 0.050 0.000 1.687 101 C CB 1.552 29.407 27.740 0.190 0.000 2.270 101 C HN 0.987 nan 8.230 nan 0.000 0.499 102 T N 0.247 114.791 114.554 -0.016 0.000 2.855 102 T HA 0.810 5.160 4.350 0.000 0.000 0.281 102 T C -0.793 173.886 174.700 -0.034 0.000 1.007 102 T CA -0.503 61.575 62.100 -0.037 0.000 1.009 102 T CB 1.197 70.042 68.868 -0.039 0.000 0.983 102 T HN 0.456 nan 8.240 nan 0.000 0.455 103 V N 1.941 121.829 119.914 -0.044 0.000 2.789 103 V HA 0.760 4.880 4.120 0.000 0.000 0.311 103 V C -0.357 175.645 176.094 -0.152 0.000 1.073 103 V CA -0.849 61.412 62.300 -0.066 0.000 0.921 103 V CB 2.295 34.131 31.823 0.022 0.000 1.009 103 V HN 1.138 nan 8.190 nan 0.000 0.426 104 S N 3.522 119.060 115.700 -0.270 0.000 2.547 104 S HA 0.576 5.046 4.470 0.000 0.000 0.281 104 S C -0.946 173.322 174.600 -0.552 0.000 1.118 104 S CA -0.766 57.220 58.200 -0.357 0.000 0.947 104 S CB 1.768 64.847 63.200 -0.201 0.000 1.053 104 S HN 0.845 nan 8.310 nan 0.000 0.482 105 N N 1.853 120.070 118.700 -0.805 0.000 2.225 105 N HA 0.284 5.024 4.740 0.000 0.000 0.298 105 N C -2.220 173.006 175.510 -0.473 0.000 1.076 105 N CA -0.319 52.225 53.050 -0.844 0.000 0.792 105 N CB 2.267 39.641 38.487 -1.856 0.000 1.498 105 N HN 0.680 nan 8.380 nan 0.000 0.474 106 D N 1.395 121.646 120.400 -0.248 0.000 2.375 106 D HA 0.356 4.997 4.640 0.000 0.000 0.247 106 D C -1.242 175.019 176.300 -0.065 0.000 1.061 106 D CA -0.162 53.755 54.000 -0.138 0.000 0.834 106 D CB 1.405 42.162 40.800 -0.072 0.000 1.247 106 D HN 0.363 nan 8.370 nan 0.000 0.489 107 S N 1.540 117.148 115.700 -0.153 0.000 2.552 107 S HA 0.527 4.997 4.470 0.000 0.000 0.314 107 S C -0.257 174.357 174.600 0.023 0.000 1.099 107 S CA -0.690 57.484 58.200 -0.044 0.000 1.070 107 S CB 1.488 64.400 63.200 -0.479 0.000 0.998 107 S HN 0.574 nan 8.310 nan 0.000 0.474 108 S N 2.733 118.564 115.700 0.218 0.000 2.851 108 S HA 0.838 5.308 4.470 0.000 0.000 0.317 108 S C -0.806 174.061 174.600 0.445 0.000 1.144 108 S CA -0.831 57.550 58.200 0.302 0.000 0.862 108 S CB 1.065 64.355 63.200 0.151 0.000 1.259 108 S HN 0.651 nan 8.310 nan 0.000 0.564 109 I N -0.015 120.754 120.570 0.331 0.000 2.686 109 I HA 0.690 4.860 4.170 0.000 0.000 0.295 109 I C -1.205 174.949 176.117 0.062 0.000 1.114 109 I CA -0.347 61.043 61.300 0.149 0.000 1.038 109 I CB 1.766 39.808 38.000 0.069 0.000 1.238 109 I HN 0.969 nan 8.210 nan 0.000 0.420 110 Q N 5.096 124.893 119.800 -0.006 0.000 2.337 110 Q HA 0.643 4.983 4.340 0.000 0.000 0.260 110 Q C 0.064 176.036 176.000 -0.046 0.000 0.982 110 Q CA -0.183 55.617 55.803 -0.004 0.000 0.734 110 Q CB 1.202 29.952 28.738 0.021 0.000 1.272 110 Q HN 1.617 nan 8.270 nan 0.000 0.461 111 G N 1.982 110.751 108.800 -0.051 0.000 2.550 111 G HA2 -0.301 3.659 3.960 0.000 0.000 0.277 111 G HA3 -0.301 3.659 3.960 0.000 0.000 0.277 111 G C 0.659 175.484 174.900 -0.124 0.000 1.190 111 G CA 0.618 45.679 45.100 -0.064 0.000 0.971 111 G HN 1.916 nan 8.290 nan 0.000 0.559 112 N N 0.517 119.151 118.700 -0.111 0.000 2.362 112 N HA 0.237 4.977 4.740 0.000 0.000 0.211 112 N C 0.088 175.480 175.510 -0.196 0.000 1.170 112 N CA 0.896 53.855 53.050 -0.152 0.000 0.828 112 N CB -0.223 38.215 38.487 -0.080 0.000 1.034 112 N HN 0.971 nan 8.380 nan 0.000 0.475 113 C N 1.133 120.307 119.300 -0.210 0.000 2.381 113 C HA 0.554 5.014 4.460 0.000 0.000 0.328 113 C C -0.694 174.185 174.990 -0.186 0.000 1.190 113 C CA -1.172 57.763 59.018 -0.139 0.000 1.369 113 C CB -1.057 26.663 27.740 -0.032 0.000 2.029 113 C HN 0.240 nan 8.230 nan 0.000 0.448 114 F N 5.904 125.814 119.950 -0.066 0.000 2.459 114 F HA 0.492 5.019 4.527 0.000 0.000 0.346 114 F C 0.810 176.426 175.800 -0.306 0.000 1.128 114 F CA -0.162 57.701 58.000 -0.228 0.000 1.268 114 F CB 0.487 39.274 39.000 -0.355 0.000 1.161 114 F HN 0.288 nan 8.300 nan 0.000 0.583 115 I N 3.856 124.395 120.570 -0.053 0.000 2.410 115 I HA 0.204 4.375 4.170 0.000 0.000 0.286 115 I C -1.071 175.029 176.117 -0.027 0.000 1.009 115 I CA -0.918 60.367 61.300 -0.025 0.000 1.111 115 I CB 1.020 39.101 38.000 0.134 0.000 1.262 115 I HN 0.381 nan 8.210 nan 0.000 0.443 116 Y N 4.585 125.037 120.300 0.254 0.000 2.335 116 Y HA 0.441 4.992 4.550 0.000 0.000 0.338 116 Y C 0.467 176.477 175.900 0.183 0.000 0.977 116 Y CA -1.152 57.047 58.100 0.165 0.000 1.114 116 Y CB 1.123 39.680 38.460 0.161 0.000 1.182 116 Y HN 0.404 nan 8.280 nan 0.000 0.463 117 N N 2.174 121.022 118.700 0.246 0.000 2.442 117 N HA 0.513 5.253 4.740 0.000 0.000 0.274 117 N C -1.646 173.881 175.510 0.030 0.000 1.002 117 N CA -0.292 52.858 53.050 0.166 0.000 0.910 117 N CB 2.716 41.259 38.487 0.093 0.000 1.244 117 N HN 0.482 nan 8.380 nan 0.000 0.492 118 V N 1.934 121.866 119.914 0.030 0.000 2.925 118 V HA 0.540 4.660 4.120 0.000 0.000 0.311 118 V C -1.182 174.874 176.094 -0.064 0.000 1.104 118 V CA -0.691 61.557 62.300 -0.087 0.000 0.954 118 V CB 2.555 34.337 31.823 -0.068 0.000 1.022 118 V HN 0.567 nan 8.190 nan 0.000 0.427 119 K N 5.358 125.691 120.400 -0.111 0.000 2.378 119 K HA 0.687 5.007 4.320 0.000 0.000 0.252 119 K C -1.683 174.871 176.600 -0.076 0.000 0.931 119 K CA -0.681 55.553 56.287 -0.088 0.000 0.794 119 K CB 2.090 34.544 32.500 -0.077 0.000 1.181 119 K HN 0.777 nan 8.250 nan 0.000 0.425 120 I N 2.241 122.782 120.570 -0.049 0.000 2.608 120 I HA 0.437 4.607 4.170 0.000 0.000 0.295 120 I C -1.469 174.655 176.117 0.012 0.000 1.049 120 I CA -0.384 60.920 61.300 0.006 0.000 1.063 120 I CB 2.054 40.108 38.000 0.091 0.000 1.248 120 I HN 0.780 nan 8.210 nan 0.000 0.424 121 S N 4.656 120.367 115.700 0.018 0.000 2.647 121 S HA 0.850 5.320 4.470 0.000 0.000 0.300 121 S C -0.584 174.030 174.600 0.024 0.000 1.129 121 S CA -0.621 57.593 58.200 0.024 0.000 1.029 121 S CB 1.511 64.712 63.200 0.002 0.000 1.007 121 S HN 0.967 nan 8.310 nan 0.000 0.484 122 G N 0.112 108.934 108.800 0.037 0.000 2.643 122 G HA2 0.623 4.583 3.960 0.000 0.000 0.305 122 G HA3 0.623 4.583 3.960 0.000 0.000 0.305 122 G C -0.024 174.856 174.900 -0.034 0.000 1.387 122 G CA -0.355 44.722 45.100 -0.039 0.000 0.982 122 G HN 0.913 nan 8.290 nan 0.000 0.501 123 E N 0.762 120.913 120.200 -0.082 0.000 2.630 123 E HA 0.124 4.474 4.350 0.000 0.000 0.218 123 E C 0.833 177.406 176.600 -0.044 0.000 0.977 123 E CA 0.356 56.741 56.400 -0.024 0.000 1.038 123 E CB 0.102 29.799 29.700 -0.005 0.000 1.051 123 E HN 0.638 nan 8.360 nan 0.000 0.487 124 N N -0.291 118.317 118.700 -0.153 0.000 2.451 124 N HA 0.201 4.941 4.740 0.000 0.000 0.271 124 N C -0.839 174.588 175.510 -0.138 0.000 1.410 124 N CA -0.708 52.270 53.050 -0.119 0.000 0.884 124 N CB -0.876 37.550 38.487 -0.102 0.000 1.332 124 N HN 0.099 nan 8.380 nan 0.000 0.498 125 F N 2.228 122.156 119.950 -0.036 0.000 2.471 125 F HA 0.365 4.892 4.527 0.000 0.000 0.353 125 F C -1.489 174.282 175.800 -0.049 0.000 1.113 125 F CA -1.731 56.229 58.000 -0.066 0.000 1.262 125 F CB 0.395 39.324 39.000 -0.118 0.000 1.146 125 F HN -0.026 nan 8.300 nan 0.000 0.578 126 P HA 0.031 nan 4.420 nan 0.000 0.268 126 P C -2.151 175.173 177.300 0.040 0.000 1.204 126 P CA -1.239 61.897 63.100 0.061 0.000 0.768 126 P CB 0.404 32.116 31.700 0.021 0.000 0.842 127 P HA -0.137 nan 4.420 nan 0.000 0.226 127 P C 0.540 177.830 177.300 -0.016 0.000 1.153 127 P CA 1.352 64.462 63.100 0.015 0.000 0.777 127 P CB 0.002 31.713 31.700 0.020 0.000 0.794 128 N N -0.614 118.070 118.700 -0.026 0.000 2.203 128 N HA 0.111 4.851 4.740 0.000 0.000 0.207 128 N C 0.821 176.285 175.510 -0.077 0.000 1.130 128 N CA -0.199 52.824 53.050 -0.045 0.000 0.861 128 N CB -0.462 38.005 38.487 -0.032 0.000 1.005 128 N HN -0.062 nan 8.380 nan 0.000 0.507 129 G N 0.976 109.717 108.800 -0.098 0.000 2.535 129 G HA2 0.370 4.330 3.960 0.000 0.000 0.303 129 G HA3 0.370 4.330 3.960 0.000 0.000 0.303 129 G C -1.539 173.223 174.900 -0.229 0.000 1.237 129 G CA -1.287 43.710 45.100 -0.173 0.000 0.986 129 G HN -0.063 nan 8.290 nan 0.000 0.494 130 P HA -0.073 nan 4.420 nan 0.000 0.218 130 P C 1.908 179.032 177.300 -0.294 0.000 1.149 130 P CA 0.546 63.467 63.100 -0.298 0.000 0.817 130 P CB 0.153 31.641 31.700 -0.353 0.000 0.785 131 V N 0.162 119.849 119.914 -0.379 0.000 2.283 131 V HA -0.184 3.936 4.120 0.000 0.000 0.243 131 V C 2.584 178.484 176.094 -0.323 0.000 1.039 131 V CA 1.738 63.771 62.300 -0.444 0.000 1.016 131 V CB -1.112 30.144 31.823 -0.945 0.000 0.650 131 V HN 0.017 nan 8.190 nan 0.000 0.449 132 M N -0.441 118.998 119.600 -0.267 0.000 2.476 132 M HA -0.040 4.440 4.480 0.000 0.000 0.262 132 M C 1.771 178.002 176.300 -0.116 0.000 1.079 132 M CA 1.195 56.412 55.300 -0.138 0.000 1.104 132 M CB -0.933 31.626 32.600 -0.069 0.000 1.409 132 M HN 0.357 nan 8.290 nan 0.000 0.467 133 Q N 0.581 120.297 119.800 -0.139 0.000 2.319 133 Q HA 0.133 4.473 4.340 0.000 0.000 0.202 133 Q C -0.113 175.807 176.000 -0.134 0.000 0.896 133 Q CA 0.008 55.740 55.803 -0.119 0.000 0.942 133 Q CB 0.298 28.973 28.738 -0.106 0.000 1.083 133 Q HN 0.467 nan 8.270 nan 0.000 0.510 134 K N 1.170 121.470 120.400 -0.167 0.000 3.419 134 K HA -0.151 4.170 4.320 0.000 0.000 0.272 134 K C 0.006 176.506 176.600 -0.166 0.000 0.973 134 K CA 0.329 56.502 56.287 -0.190 0.000 0.749 134 K CB -0.610 31.771 32.500 -0.198 0.000 1.403 134 K HN 0.026 nan 8.250 nan 0.000 0.456 135 K N 0.142 120.444 120.400 -0.163 0.000 2.514 135 K HA 0.040 4.360 4.320 0.000 0.000 0.207 135 K C 0.584 177.103 176.600 -0.135 0.000 1.035 135 K CA 0.259 56.465 56.287 -0.135 0.000 1.113 135 K CB 0.894 33.319 32.500 -0.125 0.000 0.846 135 K HN 0.524 nan 8.250 nan 0.000 0.491 136 T N -1.594 112.865 114.554 -0.159 0.000 2.928 136 T HA 0.359 4.709 4.350 0.000 0.000 0.284 136 T C 0.357 174.974 174.700 -0.138 0.000 1.008 136 T CA -0.602 61.406 62.100 -0.154 0.000 1.057 136 T CB 1.682 70.433 68.868 -0.196 0.000 1.018 136 T HN 0.057 nan 8.240 nan 0.000 0.493 137 Q N 0.892 120.624 119.800 -0.114 0.000 2.215 137 Q HA 0.465 4.805 4.340 0.000 0.000 0.337 137 Q C 0.418 176.394 176.000 -0.041 0.000 0.887 137 Q CA -0.586 55.179 55.803 -0.063 0.000 1.134 137 Q CB 0.855 29.571 28.738 -0.037 0.000 1.303 137 Q HN 1.330 nan 8.270 nan 0.000 0.421 138 G N 0.472 109.214 108.800 -0.098 0.000 2.746 138 G HA2 -0.221 3.739 3.960 0.000 0.000 0.685 138 G HA3 -0.221 3.739 3.960 0.000 0.000 0.685 138 G C -1.197 173.638 174.900 -0.110 0.000 1.350 138 G CA -1.054 44.012 45.100 -0.056 0.000 0.837 138 G HN 0.262 nan 8.290 nan 0.000 0.564 139 W N 0.747 122.111 121.300 0.106 0.000 2.381 139 W HA 0.576 5.236 4.660 -0.000 0.000 0.329 139 W C 0.917 177.465 176.519 0.047 0.000 1.157 139 W CA -0.628 56.759 57.345 0.071 0.000 1.240 139 W CB 0.824 30.305 29.460 0.035 0.000 1.199 139 W HN 0.511 nan 8.180 nan 0.000 0.579 140 E N 2.718 123.089 120.200 0.285 0.000 2.404 140 E HA 0.087 4.437 4.350 0.000 0.000 0.261 140 E C -1.884 174.782 176.600 0.110 0.000 1.074 140 E CA -1.401 55.091 56.400 0.152 0.000 0.917 140 E CB -0.326 29.409 29.700 0.057 0.000 0.965 140 E HN 0.028 nan 8.360 nan 0.000 0.433 141 P HA -0.031 nan 4.420 nan 0.000 0.269 141 P C -0.472 176.805 177.300 -0.039 0.000 1.217 141 P CA 0.119 63.223 63.100 0.007 0.000 0.783 141 P CB 0.571 32.275 31.700 0.007 0.000 0.898 142 S N -0.659 114.989 115.700 -0.087 0.000 2.688 142 S HA 0.722 5.193 4.470 0.000 0.000 0.275 142 S C -1.186 173.337 174.600 -0.128 0.000 1.175 142 S CA -0.673 57.454 58.200 -0.121 0.000 0.818 142 S CB 1.219 64.294 63.200 -0.208 0.000 1.157 142 S HN 0.311 nan 8.310 nan 0.000 0.482 143 T N 1.205 115.682 114.554 -0.129 0.000 2.881 143 T HA 0.497 4.847 4.350 0.000 0.000 0.291 143 T C -1.151 173.455 174.700 -0.158 0.000 0.990 143 T CA -0.481 61.540 62.100 -0.131 0.000 0.976 143 T CB 1.412 70.226 68.868 -0.089 0.000 0.970 143 T HN 0.706 nan 8.240 nan 0.000 0.438 144 E N 2.533 122.620 120.200 -0.189 0.000 2.249 144 E HA 0.375 4.725 4.350 0.000 0.000 0.280 144 E C -0.265 176.212 176.600 -0.205 0.000 1.016 144 E CA -0.783 55.496 56.400 -0.201 0.000 0.830 144 E CB 1.035 30.612 29.700 -0.205 0.000 1.081 144 E HN 0.408 nan 8.360 nan 0.000 0.395 145 R N 4.508 124.898 120.500 -0.184 0.000 2.294 145 R HA 0.381 4.721 4.340 0.000 0.000 0.319 145 R C -1.298 174.849 176.300 -0.255 0.000 0.984 145 R CA -0.510 55.456 56.100 -0.224 0.000 0.861 145 R CB 0.506 30.739 30.300 -0.112 0.000 1.104 145 R HN 0.423 nan 8.270 nan 0.000 0.451 146 L N 5.048 125.986 121.223 -0.475 0.000 2.365 146 L HA 0.561 4.901 4.340 0.000 0.000 0.273 146 L C -1.071 175.468 176.870 -0.552 0.000 1.000 146 L CA -0.358 54.233 54.840 -0.415 0.000 0.819 146 L CB 1.696 43.391 42.059 -0.606 0.000 1.284 146 L HN 0.535 nan 8.230 nan 0.000 0.418 147 F N 0.932 120.813 119.950 -0.114 0.000 2.563 147 F HA 0.775 5.302 4.527 -0.000 0.000 0.316 147 F C 0.228 175.991 175.800 -0.061 0.000 1.076 147 F CA -0.843 57.121 58.000 -0.060 0.000 0.921 147 F CB 1.961 40.935 39.000 -0.043 0.000 1.209 147 F HN 0.446 nan 8.300 nan 0.000 0.462 148 A N 3.250 126.158 122.820 0.146 0.000 2.290 148 A HA 0.839 5.159 4.320 0.000 0.000 0.310 148 A C -0.567 177.063 177.584 0.076 0.000 1.202 148 A CA -0.566 51.505 52.037 0.057 0.000 0.837 148 A CB 0.854 19.881 19.000 0.045 0.000 1.139 148 A HN 0.858 nan 8.150 nan 0.000 0.509 149 R N 2.387 122.909 120.500 0.038 0.000 2.515 149 R HA 0.342 4.682 4.340 0.000 0.000 0.278 149 R C -1.308 175.009 176.300 0.029 0.000 1.107 149 R CA -0.421 55.699 56.100 0.033 0.000 0.945 149 R CB 0.914 31.227 30.300 0.021 0.000 1.219 149 R HN 0.776 nan 8.270 nan 0.000 0.434 150 D N 3.327 123.745 120.400 0.031 0.000 2.737 150 D HA -0.197 4.443 4.640 0.000 0.000 0.233 150 D C 0.729 177.059 176.300 0.051 0.000 1.155 150 D CA 2.121 56.141 54.000 0.033 0.000 0.667 150 D CB -0.903 39.912 40.800 0.025 0.000 1.060 150 D HN 1.084 nan 8.370 nan 0.000 0.427 151 G N -1.585 107.255 108.800 0.066 0.000 2.179 151 G HA2 -0.349 3.611 3.960 0.000 0.000 0.260 151 G HA3 -0.349 3.611 3.960 0.000 0.000 0.260 151 G C 0.425 175.441 174.900 0.194 0.000 0.977 151 G CA 0.811 45.982 45.100 0.117 0.000 0.641 151 G HN 0.465 nan 8.290 nan 0.000 0.533 152 M N -0.183 119.470 119.600 0.087 0.000 2.706 152 M HA 0.713 5.193 4.480 0.000 0.000 0.304 152 M C 0.151 176.327 176.300 -0.206 0.000 1.217 152 M CA -0.771 54.534 55.300 0.008 0.000 0.922 152 M CB 1.730 34.355 32.600 0.042 0.000 1.637 152 M HN -0.043 nan 8.290 nan 0.000 0.492 153 L N 2.297 123.324 121.223 -0.327 0.000 2.322 153 L HA 0.518 4.858 4.340 0.000 0.000 0.281 153 L C -0.972 175.923 176.870 0.042 0.000 1.014 153 L CA -0.976 53.742 54.840 -0.203 0.000 0.815 153 L CB 1.553 43.385 42.059 -0.378 0.000 1.247 153 L HN 0.471 nan 8.230 nan 0.000 0.421 154 I N 2.561 123.167 120.570 0.060 0.000 2.321 154 I HA 0.498 4.668 4.170 0.000 0.000 0.291 154 I C 0.607 176.794 176.117 0.116 0.000 0.998 154 I CA -0.360 60.983 61.300 0.072 0.000 1.227 154 I CB 1.061 39.106 38.000 0.076 0.000 1.368 154 I HN 0.572 nan 8.210 nan 0.000 0.466 155 G N 5.616 114.472 108.800 0.093 0.000 2.482 155 G HA2 0.479 4.439 3.960 0.000 0.000 0.317 155 G HA3 0.479 4.439 3.960 0.000 0.000 0.317 155 G C -0.965 173.928 174.900 -0.012 0.000 1.241 155 G CA -0.527 44.623 45.100 0.083 0.000 0.967 155 G HN 0.595 nan 8.290 nan 0.000 0.482 156 N N 0.715 119.373 118.700 -0.070 0.000 2.260 156 N HA 0.372 5.112 4.740 0.000 0.000 0.293 156 N C -2.284 173.044 175.510 -0.304 0.000 1.058 156 N CA -0.438 52.497 53.050 -0.191 0.000 0.824 156 N CB 3.006 41.374 38.487 -0.198 0.000 1.551 156 N HN 0.411 nan 8.380 nan 0.000 0.475 157 D N 2.253 122.416 120.400 -0.395 0.000 2.936 157 D HA 0.218 4.859 4.640 0.000 0.000 0.238 157 D C -1.293 174.686 176.300 -0.536 0.000 1.248 157 D CA -0.208 53.536 54.000 -0.427 0.000 0.903 157 D CB 0.758 41.333 40.800 -0.375 0.000 1.544 157 D HN 0.344 nan 8.370 nan 0.000 0.543 158 Y N 3.341 123.527 120.300 -0.189 0.000 2.556 158 Y HA 0.281 4.831 4.550 0.000 0.000 0.352 158 Y C 0.792 176.550 175.900 -0.235 0.000 1.006 158 Y CA -0.338 57.657 58.100 -0.175 0.000 1.277 158 Y CB 0.427 38.822 38.460 -0.109 0.000 1.136 158 Y HN 0.155 nan 8.280 nan 0.000 0.523 159 M N 2.357 121.830 119.600 -0.211 0.000 2.444 159 M HA 0.706 5.186 4.480 0.000 0.000 0.319 159 M C -0.242 176.089 176.300 0.052 0.000 1.183 159 M CA -0.740 54.420 55.300 -0.234 0.000 1.032 159 M CB 1.722 33.883 32.600 -0.733 0.000 1.569 159 M HN 0.552 nan 8.290 nan 0.000 0.468 160 A N 2.835 125.765 122.820 0.183 0.000 2.385 160 A HA 0.677 4.997 4.320 0.000 0.000 0.290 160 A C -1.158 176.581 177.584 0.258 0.000 1.094 160 A CA -0.617 51.497 52.037 0.129 0.000 0.729 160 A CB 0.985 19.851 19.000 -0.224 0.000 1.194 160 A HN 0.847 nan 8.150 nan 0.000 0.442 161 L N 2.490 123.809 121.223 0.160 0.000 2.276 161 L HA 0.328 4.668 4.340 0.000 0.000 0.286 161 L C 0.113 177.062 176.870 0.132 0.000 1.061 161 L CA -0.563 54.226 54.840 -0.086 0.000 0.807 161 L CB 1.345 43.228 42.059 -0.293 0.000 1.177 161 L HN 0.719 nan 8.230 nan 0.000 0.429 162 K N 4.256 124.710 120.400 0.090 0.000 2.350 162 K HA 0.398 4.718 4.320 0.000 0.000 0.279 162 K C -0.851 175.732 176.600 -0.028 0.000 1.027 162 K CA 0.031 56.359 56.287 0.069 0.000 0.969 162 K CB 0.701 33.228 32.500 0.044 0.000 0.954 162 K HN 0.410 nan 8.250 nan 0.000 0.474 163 L N 2.048 123.232 121.223 -0.066 0.000 2.331 163 L HA 0.321 4.661 4.340 0.000 0.000 0.275 163 L C 0.237 177.059 176.870 -0.079 0.000 1.022 163 L CA -1.000 53.797 54.840 -0.072 0.000 0.812 163 L CB 1.630 43.651 42.059 -0.063 0.000 1.257 163 L HN 0.594 nan 8.230 nan 0.000 0.435 164 E N 0.965 121.120 120.200 -0.075 0.000 2.568 164 E HA 0.116 4.466 4.350 0.000 0.000 0.262 164 E C 1.003 177.566 176.600 -0.061 0.000 0.961 164 E CA 1.530 57.892 56.400 -0.063 0.000 0.945 164 E CB 0.339 30.001 29.700 -0.063 0.000 0.924 164 E HN 0.784 nan 8.360 nan 0.000 0.467 165 G N 2.527 111.295 108.800 -0.052 0.000 2.155 165 G HA2 -0.183 3.777 3.960 0.000 0.000 0.257 165 G HA3 -0.183 3.777 3.960 0.000 0.000 0.257 165 G C 0.565 175.430 174.900 -0.059 0.000 0.983 165 G CA 0.211 45.282 45.100 -0.048 0.000 0.676 165 G HN 1.369 nan 8.290 nan 0.000 0.528 166 G N -2.107 106.646 108.800 -0.080 0.000 2.699 166 G HA2 0.545 4.505 3.960 0.000 0.000 0.686 166 G HA3 0.545 4.505 3.960 0.000 0.000 0.686 166 G C 1.095 175.908 174.900 -0.144 0.000 1.301 166 G CA 0.836 45.868 45.100 -0.113 0.000 0.816 166 G HN 2.685 nan 8.290 nan 0.000 0.595 167 G N -0.454 108.202 108.800 -0.241 0.000 2.756 167 G HA2 0.374 4.334 3.960 0.000 0.000 0.678 167 G HA3 0.374 4.334 3.960 0.000 0.000 0.678 167 G C -0.535 174.164 174.900 -0.335 0.000 1.349 167 G CA 0.605 45.566 45.100 -0.230 0.000 0.847 167 G HN 2.027 nan 8.290 nan 0.000 0.548 168 H N -1.596 117.515 119.070 0.069 0.000 2.821 168 H HA 0.584 5.140 4.556 0.000 0.000 0.373 168 H C -1.146 174.295 175.328 0.188 0.000 1.165 168 H CA -0.580 55.529 56.048 0.103 0.000 1.154 168 H CB 1.996 31.814 29.762 0.094 0.000 1.765 168 H HN 0.679 nan 8.280 nan 0.000 0.549 169 Y N 2.907 123.323 120.300 0.194 0.000 2.369 169 Y HA 0.362 4.913 4.550 0.000 0.000 0.337 169 Y C -1.332 174.724 175.900 0.260 0.000 0.961 169 Y CA -1.193 57.023 58.100 0.192 0.000 1.186 169 Y CB 0.123 38.669 38.460 0.143 0.000 1.139 169 Y HN 0.457 nan 8.280 nan 0.000 0.494 170 L N 5.876 127.208 121.223 0.182 0.000 2.375 170 L HA 0.504 4.844 4.340 0.000 0.000 0.271 170 L C -0.298 176.549 176.870 -0.039 0.000 1.107 170 L CA -0.609 54.279 54.840 0.081 0.000 0.806 170 L CB 1.148 43.261 42.059 0.090 0.000 1.146 170 L HN 0.733 nan 8.230 nan 0.000 0.447 171 C N 2.473 121.749 119.300 -0.039 0.000 2.701 171 C HA 0.276 4.736 4.460 0.000 0.000 0.336 171 C C -0.346 174.592 174.990 -0.086 0.000 1.123 171 C CA -0.670 58.220 59.018 -0.213 0.000 1.326 171 C CB 1.478 28.965 27.740 -0.422 0.000 1.833 171 C HN 0.926 nan 8.230 nan 0.000 0.473 172 E N 3.979 124.150 120.200 -0.048 0.000 2.130 172 E HA 0.461 4.811 4.350 0.000 0.000 0.284 172 E C -1.246 175.385 176.600 0.051 0.000 1.018 172 E CA -0.332 56.056 56.400 -0.019 0.000 0.817 172 E CB 0.506 30.221 29.700 0.025 0.000 1.078 172 E HN 0.514 nan 8.360 nan 0.000 0.396 173 F N 3.929 123.692 119.950 -0.310 0.000 2.411 173 F HA 0.344 4.871 4.527 0.000 0.000 0.355 173 F C 0.223 175.867 175.800 -0.260 0.000 1.117 173 F CA -0.882 56.946 58.000 -0.287 0.000 1.139 173 F CB 1.180 39.989 39.000 -0.317 0.000 1.120 173 F HN 0.273 nan 8.300 nan 0.000 0.493 174 K N 2.831 123.192 120.400 -0.066 0.000 2.394 174 K HA 0.618 4.938 4.320 0.000 0.000 0.260 174 K C -0.752 175.772 176.600 -0.127 0.000 0.967 174 K CA -0.502 55.727 56.287 -0.096 0.000 0.855 174 K CB 1.879 34.327 32.500 -0.088 0.000 1.101 174 K HN 0.490 nan 8.250 nan 0.000 0.433 175 S N 0.899 116.504 115.700 -0.159 0.000 2.568 175 S HA 0.519 4.989 4.470 0.000 0.000 0.293 175 S C -0.739 173.646 174.600 -0.358 0.000 1.089 175 S CA -0.756 57.254 58.200 -0.316 0.000 0.945 175 S CB 2.097 64.966 63.200 -0.552 0.000 1.077 175 S HN 0.438 nan 8.310 nan 0.000 0.485 176 T N 2.515 116.831 114.554 -0.398 0.000 2.841 176 T HA 0.510 4.860 4.350 0.000 0.000 0.285 176 T C -1.568 172.955 174.700 -0.295 0.000 0.991 176 T CA -0.324 61.620 62.100 -0.259 0.000 0.966 176 T CB 0.341 69.157 68.868 -0.087 0.000 0.962 176 T HN 0.435 nan 8.240 nan 0.000 0.438 177 Y N 0.984 121.355 120.300 0.118 0.000 2.341 177 Y HA 0.553 5.103 4.550 0.000 0.000 0.337 177 Y C 0.531 176.561 175.900 0.218 0.000 1.014 177 Y CA -0.968 57.282 58.100 0.250 0.000 1.111 177 Y CB 1.437 40.015 38.460 0.197 0.000 1.194 177 Y HN 0.221 nan 8.280 nan 0.000 0.462 178 K N 1.665 122.349 120.400 0.473 0.000 2.604 178 K HA 0.769 5.089 4.320 0.000 0.000 0.247 178 K C -0.384 176.428 176.600 0.354 0.000 0.956 178 K CA -0.865 55.637 56.287 0.357 0.000 0.896 178 K CB 1.375 34.004 32.500 0.214 0.000 1.131 178 K HN 0.857 nan 8.250 nan 0.000 0.440 179 A N 1.882 124.859 122.820 0.262 0.000 2.445 179 A HA 0.234 4.554 4.320 0.000 0.000 0.242 179 A C 0.958 178.543 177.584 0.002 0.000 1.075 179 A CA 0.049 52.072 52.037 -0.025 0.000 0.777 179 A CB 0.127 18.813 19.000 -0.524 0.000 1.013 179 A HN 0.808 nan 8.150 nan 0.000 0.493 180 K N 0.205 120.588 120.400 -0.027 0.000 2.487 180 K HA -0.005 4.315 4.320 0.000 0.000 0.192 180 K C 0.343 176.919 176.600 -0.040 0.000 1.027 180 K CA 0.980 57.255 56.287 -0.020 0.000 1.054 180 K CB -0.094 32.389 32.500 -0.028 0.000 0.824 180 K HN 0.775 nan 8.250 nan 0.000 0.510 181 K N -0.108 120.246 120.400 -0.076 0.000 2.495 181 K HA 0.432 4.752 4.320 0.000 0.000 0.268 181 K C -3.185 173.357 176.600 -0.096 0.000 1.008 181 K CA -2.156 54.090 56.287 -0.069 0.000 0.882 181 K CB 1.142 33.601 32.500 -0.068 0.000 1.443 181 K HN -0.358 nan 8.250 nan 0.000 0.447 182 P HA 0.051 nan 4.420 nan 0.000 0.268 182 P C -0.791 176.433 177.300 -0.126 0.000 1.205 182 P CA -0.587 62.466 63.100 -0.078 0.000 0.771 182 P CB 0.864 32.541 31.700 -0.038 0.000 0.858 183 V N 0.026 119.843 119.914 -0.161 0.000 3.141 183 V HA 0.662 4.782 4.120 0.000 0.000 0.312 183 V C -0.057 175.975 176.094 -0.103 0.000 1.157 183 V CA -1.270 60.916 62.300 -0.189 0.000 1.041 183 V CB 1.923 33.510 31.823 -0.393 0.000 1.071 183 V HN 0.340 nan 8.190 nan 0.000 0.441 184 R N 2.731 123.175 120.500 -0.093 0.000 2.370 184 R HA 0.424 4.764 4.340 0.000 0.000 0.309 184 R C -0.136 176.145 176.300 -0.031 0.000 1.059 184 R CA -0.329 55.741 56.100 -0.049 0.000 0.981 184 R CB -0.190 30.080 30.300 -0.050 0.000 0.972 184 R HN 0.776 nan 8.270 nan 0.000 0.437 185 M N 6.880 126.485 119.600 0.009 0.000 2.211 185 M HA 0.359 4.839 4.480 0.000 0.000 0.356 185 M C -1.679 174.626 176.300 0.009 0.000 1.216 185 M CA -2.846 52.481 55.300 0.045 0.000 1.134 185 M CB 0.860 33.496 32.600 0.060 0.000 1.564 185 M HN 0.557 nan 8.290 nan 0.000 0.463 186 P HA 0.337 nan 4.420 nan 0.000 0.276 186 P C -0.002 177.320 177.300 0.037 0.000 1.261 186 P CA -0.254 62.825 63.100 -0.034 0.000 0.800 186 P CB 0.772 32.379 31.700 -0.155 0.000 1.066 187 G N 0.505 109.338 108.800 0.055 0.000 2.543 187 G HA2 0.433 4.393 3.960 0.000 0.000 0.267 187 G HA3 0.433 4.393 3.960 0.000 0.000 0.267 187 G C -0.337 174.634 174.900 0.118 0.000 1.406 187 G CA -0.977 44.172 45.100 0.081 0.000 1.048 187 G HN 0.700 nan 8.290 nan 0.000 0.548 188 R N -0.351 120.162 120.500 0.021 0.000 2.623 188 R HA 0.370 4.710 4.340 0.000 0.000 0.271 188 R C 0.036 176.308 176.300 -0.046 0.000 1.043 188 R CA 0.063 56.048 56.100 -0.192 0.000 1.083 188 R CB 0.225 30.247 30.300 -0.464 0.000 0.974 188 R HN 0.861 nan 8.270 nan 0.000 0.436 189 H N -0.618 118.284 119.070 -0.280 0.000 2.902 189 H HA 0.445 5.001 4.556 0.000 0.000 0.297 189 H C -1.376 173.822 175.328 -0.216 0.000 1.406 189 H CA -1.160 54.772 56.048 -0.193 0.000 1.134 189 H CB 1.324 30.998 29.762 -0.147 0.000 1.833 189 H HN 0.794 nan 8.280 nan 0.000 0.527 190 E N 0.473 120.577 120.200 -0.160 0.000 2.317 190 E HA 0.582 4.932 4.350 0.000 0.000 0.270 190 E C -0.845 175.651 176.600 -0.174 0.000 0.885 190 E CA -0.867 55.409 56.400 -0.207 0.000 0.760 190 E CB 3.173 32.789 29.700 -0.140 0.000 1.227 190 E HN 0.370 nan 8.360 nan 0.000 0.434 191 I N 1.998 122.446 120.570 -0.204 0.000 2.439 191 I HA 0.228 4.398 4.170 0.000 0.000 0.285 191 I C -0.844 175.167 176.117 -0.177 0.000 1.021 191 I CA -0.772 60.405 61.300 -0.206 0.000 1.091 191 I CB 1.588 39.444 38.000 -0.240 0.000 1.242 191 I HN 0.270 nan 8.210 nan 0.000 0.439 192 D N 7.282 127.593 120.400 -0.148 0.000 2.264 192 D HA 0.406 5.046 4.640 0.000 0.000 0.250 192 D C -0.141 176.089 176.300 -0.116 0.000 1.113 192 D CA -0.081 53.848 54.000 -0.118 0.000 0.871 192 D CB 1.542 42.289 40.800 -0.087 0.000 1.167 192 D HN 0.381 nan 8.370 nan 0.000 0.447 193 R N 1.532 121.964 120.500 -0.113 0.000 2.744 193 R HA 0.474 4.814 4.340 0.000 0.000 0.279 193 R C -0.402 175.860 176.300 -0.064 0.000 0.977 193 R CA -0.906 55.135 56.100 -0.099 0.000 0.906 193 R CB 2.695 32.911 30.300 -0.139 0.000 1.197 193 R HN 0.205 nan 8.270 nan 0.000 0.463 194 K N 2.613 122.994 120.400 -0.032 0.000 2.507 194 K HA 0.348 4.668 4.320 0.000 0.000 0.252 194 K C -1.731 174.886 176.600 0.029 0.000 0.943 194 K CA -0.712 55.579 56.287 0.007 0.000 0.808 194 K CB 1.395 33.907 32.500 0.021 0.000 1.142 194 K HN 0.338 nan 8.250 nan 0.000 0.426 195 L N 3.986 125.246 121.223 0.063 0.000 2.322 195 L HA 0.555 4.895 4.340 0.000 0.000 0.281 195 L C -1.513 175.459 176.870 0.171 0.000 1.014 195 L CA 0.094 54.999 54.840 0.107 0.000 0.815 195 L CB 1.489 43.609 42.059 0.103 0.000 1.247 195 L HN 0.643 nan 8.230 nan 0.000 0.421 196 D N 4.010 124.504 120.400 0.158 0.000 2.619 196 D HA 0.332 4.972 4.640 0.000 0.000 0.241 196 D C -0.906 175.501 176.300 0.178 0.000 1.087 196 D CA -0.312 53.786 54.000 0.163 0.000 0.851 196 D CB 2.729 43.596 40.800 0.113 0.000 1.474 196 D HN 0.256 nan 8.370 nan 0.000 0.478 197 V N 1.693 121.723 119.914 0.194 0.000 2.455 197 V HA 0.125 4.245 4.120 0.000 0.000 0.273 197 V C 1.583 177.745 176.094 0.114 0.000 1.045 197 V CA 0.223 62.624 62.300 0.168 0.000 0.976 197 V CB 1.035 32.971 31.823 0.190 0.000 0.993 197 V HN 0.783 nan 8.190 nan 0.000 0.475 198 T N 0.089 114.685 114.554 0.070 0.000 3.014 198 T HA 0.210 4.560 4.350 0.000 0.000 0.250 198 T C 0.608 175.303 174.700 -0.008 0.000 1.060 198 T CA 0.394 62.515 62.100 0.036 0.000 1.040 198 T CB 0.421 69.304 68.868 0.025 0.000 0.971 198 T HN 0.593 nan 8.240 nan 0.000 0.497 199 S N 0.822 116.501 115.700 -0.035 0.000 2.535 199 S HA 0.583 5.053 4.470 0.000 0.000 0.272 199 S C -1.928 172.571 174.600 -0.169 0.000 1.149 199 S CA -0.815 57.308 58.200 -0.129 0.000 0.888 199 S CB 1.154 64.278 63.200 -0.126 0.000 1.110 199 S HN 0.871 nan 8.310 nan 0.000 0.463 200 H N 0.666 119.517 119.070 -0.365 0.000 3.112 200 H HA 0.588 5.144 4.556 0.000 0.000 0.347 200 H C -0.571 174.458 175.328 -0.498 0.000 1.188 200 H CA -1.065 54.628 56.048 -0.592 0.000 1.240 200 H CB 0.147 29.237 29.762 -1.121 0.000 1.920 200 H HN 0.570 nan 8.280 nan 0.000 0.535 201 N N 1.148 119.633 118.700 -0.359 0.000 2.317 201 N HA 0.107 4.847 4.740 0.000 0.000 0.245 201 N C 0.739 176.134 175.510 -0.191 0.000 1.294 201 N CA -0.626 52.268 53.050 -0.260 0.000 0.924 201 N CB 0.775 39.161 38.487 -0.168 0.000 1.186 201 N HN 0.795 nan 8.380 nan 0.000 0.495 202 R N -1.029 119.411 120.500 -0.101 0.000 2.091 202 R HA -0.149 4.191 4.340 0.000 0.000 0.238 202 R C 0.229 176.566 176.300 0.062 0.000 1.136 202 R CA 1.954 58.048 56.100 -0.008 0.000 0.959 202 R CB -0.454 29.841 30.300 -0.008 0.000 0.856 202 R HN 0.804 nan 8.270 nan 0.000 0.437 203 D N -1.779 118.643 120.400 0.037 0.000 2.368 203 D HA -0.072 4.568 4.640 0.000 0.000 0.218 203 D C -0.428 175.981 176.300 0.182 0.000 1.112 203 D CA -0.432 53.629 54.000 0.101 0.000 0.834 203 D CB -0.276 40.547 40.800 0.038 0.000 0.953 203 D HN 0.175 nan 8.370 nan 0.000 0.505 204 Y N 0.289 120.531 120.300 -0.095 0.000 3.491 204 Y HA -0.289 4.261 4.550 0.000 0.000 0.215 204 Y C 1.562 177.358 175.900 -0.173 0.000 1.219 204 Y CA 0.936 58.913 58.100 -0.205 0.000 1.485 204 Y CB -2.655 35.677 38.460 -0.213 0.000 1.450 204 Y HN 0.312 nan 8.280 nan 0.000 0.603 205 T N -5.900 108.643 114.554 -0.018 0.000 3.081 205 T HA 0.316 4.667 4.350 0.000 0.000 0.255 205 T C 0.587 175.266 174.700 -0.034 0.000 1.113 205 T CA 0.712 62.823 62.100 0.018 0.000 1.082 205 T CB 0.412 69.300 68.868 0.034 0.000 0.939 205 T HN 0.193 nan 8.240 nan 0.000 0.506 206 S N 0.657 116.275 115.700 -0.137 0.000 2.672 206 S HA 0.689 5.160 4.470 0.000 0.000 0.291 206 S C -1.048 173.378 174.600 -0.290 0.000 1.145 206 S CA -0.667 57.440 58.200 -0.156 0.000 1.013 206 S CB 2.034 65.163 63.200 -0.118 0.000 1.017 206 S HN 0.255 nan 8.310 nan 0.000 0.487 207 V N 3.191 122.910 119.914 -0.324 0.000 2.888 207 V HA 0.546 4.666 4.120 0.000 0.000 0.309 207 V C -0.711 175.262 176.094 -0.202 0.000 1.114 207 V CA -0.888 61.148 62.300 -0.440 0.000 0.940 207 V CB 2.273 33.462 31.823 -1.057 0.000 1.021 207 V HN 0.837 nan 8.190 nan 0.000 0.426 208 E N 2.353 122.472 120.200 -0.134 0.000 2.277 208 E HA 0.747 5.097 4.350 0.000 0.000 0.266 208 E C -1.359 175.262 176.600 0.034 0.000 0.901 208 E CA -0.890 55.492 56.400 -0.030 0.000 0.782 208 E CB 2.813 32.490 29.700 -0.039 0.000 1.228 208 E HN 0.665 nan 8.360 nan 0.000 0.424 209 Q N 0.269 120.123 119.800 0.090 0.000 2.495 209 Q HA 0.599 4.939 4.340 0.000 0.000 0.287 209 Q C -1.437 174.623 176.000 0.099 0.000 1.078 209 Q CA -0.840 55.043 55.803 0.134 0.000 0.793 209 Q CB 2.681 31.555 28.738 0.228 0.000 1.459 209 Q HN 0.535 nan 8.270 nan 0.000 0.422 210 C N 0.440 119.800 119.300 0.100 0.000 2.712 210 C HA 0.714 5.174 4.460 0.000 0.000 0.308 210 C C -1.381 173.653 174.990 0.073 0.000 1.201 210 C CA -0.001 59.059 59.018 0.071 0.000 1.554 210 C CB 1.725 29.497 27.740 0.053 0.000 2.117 210 C HN 0.996 nan 8.230 nan 0.000 0.480 211 E N 2.381 122.610 120.200 0.049 0.000 2.331 211 E HA 0.692 5.042 4.350 0.000 0.000 0.275 211 E C -0.986 175.625 176.600 0.019 0.000 0.895 211 E CA -0.544 55.876 56.400 0.032 0.000 0.753 211 E CB 2.039 31.749 29.700 0.016 0.000 1.216 211 E HN 0.875 nan 8.360 nan 0.000 0.434 212 I N -0.246 120.330 120.570 0.010 0.000 2.474 212 I HA 0.993 5.163 4.170 0.000 0.000 0.294 212 I C -0.687 175.414 176.117 -0.026 0.000 1.005 212 I CA -0.649 60.654 61.300 0.005 0.000 1.113 212 I CB 0.601 38.608 38.000 0.012 0.000 1.289 212 I HN 0.725 nan 8.210 nan 0.000 0.436 213 A N 5.880 128.679 122.820 -0.035 0.000 2.402 213 A HA 0.865 5.185 4.320 0.000 0.000 0.291 213 A C -1.150 176.374 177.584 -0.099 0.000 1.051 213 A CA -0.426 51.560 52.037 -0.085 0.000 0.716 213 A CB 1.034 19.966 19.000 -0.112 0.000 1.223 213 A HN 0.908 nan 8.150 nan 0.000 0.425 214 I N 2.080 122.572 120.570 -0.130 0.000 2.447 214 I HA 0.586 4.756 4.170 0.000 0.000 0.287 214 I C 0.535 176.513 176.117 -0.231 0.000 1.023 214 I CA -0.502 60.708 61.300 -0.151 0.000 1.083 214 I CB 1.151 39.096 38.000 -0.091 0.000 1.245 214 I HN 0.769 nan 8.210 nan 0.000 0.434 215 A N 7.569 130.162 122.820 -0.380 0.000 2.293 215 A HA 0.937 5.257 4.320 0.000 0.000 0.302 215 A C 0.122 177.520 177.584 -0.310 0.000 1.119 215 A CA -0.419 51.340 52.037 -0.464 0.000 0.823 215 A CB 1.046 19.375 19.000 -1.118 0.000 1.097 215 A HN 0.871 nan 8.150 nan 0.000 0.491 216 R N 0.744 121.109 120.500 -0.224 0.000 2.716 216 R HA 0.393 4.733 4.340 0.000 0.000 0.271 216 R C -1.291 174.916 176.300 -0.154 0.000 1.028 216 R CA -0.912 55.084 56.100 -0.172 0.000 0.883 216 R CB 0.514 30.761 30.300 -0.087 0.000 1.250 216 R HN 0.746 nan 8.270 nan 0.000 0.465 217 H N 0.760 119.819 119.070 -0.018 0.000 2.790 217 H HA 0.138 4.694 4.556 0.000 0.000 0.358 217 H C 0.211 175.527 175.328 -0.019 0.000 1.103 217 H CA 0.391 56.436 56.048 -0.004 0.000 1.426 217 H CB 1.129 30.886 29.762 -0.008 0.000 1.424 217 H HN 0.502 nan 8.280 nan 0.000 0.599 218 S N 0.000 115.763 115.700 0.106 0.000 2.498 218 S HA 0.000 4.470 4.470 0.000 0.000 0.327 218 S CA 0.000 58.215 58.200 0.025 0.000 1.107 218 S CB 0.000 63.181 63.200 -0.031 0.000 0.593 218 S HN 0.000 nan 8.310 nan 0.000 0.517