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 1fq3_1_B DATA FIRST_RESID 16 DATA SEQUENCE IIGGHEAKPH SRPYMAYLMI WKSLKRcGGF LIQDDFVLTA AHcWGSXSIN DATA SEQUENCE VTLGAHNIKE QEPTQQFIPV KRPIPHPAYN PKNFSNDIML LQLERKAKRT DATA SEQUENCE RAVQPLRLPS NKAQVKPGQT cSVAGWGQTA PLGKXHSHTL QEVKMTVQED DATA SEQUENCE RKcEDLRHYY DSTIELcVDP EIKTSFKGDS GGPLVcNKXX XXVAQGIVSY DATA SEQUENCE GRNNGXXXPP RACTKVSSFV HWIKKTMKRY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.140 176.117 0.039 0.000 1.063 16 I CA 0.000 61.331 61.300 0.052 0.000 1.566 16 I CB 0.000 37.984 38.000 -0.027 0.000 1.214 17 I N 4.528 125.130 120.570 0.054 0.000 2.556 17 I HA 0.340 4.510 4.170 -0.000 0.000 0.284 17 I C 1.507 177.610 176.117 -0.022 0.000 1.114 17 I CA 1.158 62.460 61.300 0.003 0.000 1.418 17 I CB 0.901 38.866 38.000 -0.059 0.000 1.394 17 I HN 0.902 nan 8.210 nan 0.000 0.552 18 G N 3.975 112.762 108.800 -0.021 0.000 2.159 18 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.256 18 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.256 18 G C 0.389 175.276 174.900 -0.022 0.000 0.977 18 G CA -0.023 45.064 45.100 -0.022 0.000 0.652 18 G HN 0.998 nan 8.290 nan 0.000 0.531 19 G N -0.750 108.026 108.800 -0.039 0.000 2.671 19 G HA2 0.774 4.733 3.960 -0.000 0.000 0.275 19 G HA3 0.774 4.733 3.960 -0.000 0.000 0.275 19 G C -0.274 174.607 174.900 -0.031 0.000 1.368 19 G CA -0.125 44.916 45.100 -0.099 0.000 1.044 19 G HN 1.181 nan 8.290 nan 0.000 0.543 20 H N -1.666 117.389 119.070 -0.025 0.000 2.946 20 H HA 0.516 5.072 4.556 -0.000 0.000 0.365 20 H C -0.823 174.486 175.328 -0.031 0.000 1.197 20 H CA -0.649 55.386 56.048 -0.022 0.000 1.131 20 H CB 1.737 31.490 29.762 -0.015 0.000 1.849 20 H HN 0.496 nan 8.280 nan 0.000 0.555 21 E N 0.810 121.130 120.200 0.200 0.000 2.481 21 E HA 0.252 4.601 4.350 -0.000 0.000 0.263 21 E C -0.481 176.229 176.600 0.183 0.000 0.992 21 E CA 0.008 56.484 56.400 0.126 0.000 0.938 21 E CB 0.498 30.274 29.700 0.127 0.000 0.933 21 E HN 0.642 nan 8.360 nan 0.000 0.453 22 A N 4.045 126.919 122.820 0.090 0.000 2.316 22 A HA 0.281 4.601 4.320 -0.000 0.000 0.284 22 A C -0.353 177.319 177.584 0.147 0.000 1.115 22 A CA -0.551 51.533 52.037 0.078 0.000 0.812 22 A CB 0.766 19.735 19.000 -0.051 0.000 1.064 22 A HN 0.662 nan 8.150 nan 0.000 0.489 23 K N 2.387 122.825 120.400 0.062 0.000 2.368 23 K HA 0.317 4.637 4.320 -0.000 0.000 0.282 23 K C -2.559 173.996 176.600 -0.074 0.000 1.035 23 K CA -1.166 55.116 56.287 -0.008 0.000 0.973 23 K CB 0.138 32.632 32.500 -0.010 0.000 0.957 23 K HN 0.347 nan 8.250 nan 0.000 0.474 24 P HA -0.148 nan 4.420 nan 0.000 0.264 24 P C -1.062 176.069 177.300 -0.282 0.000 1.173 24 P CA 0.677 63.459 63.100 -0.530 0.000 0.761 24 P CB 0.165 31.473 31.700 -0.654 0.000 0.794 25 H N 0.078 119.164 119.070 0.027 0.000 2.445 25 H HA -0.162 4.394 4.556 -0.000 0.000 0.322 25 H C 0.997 176.321 175.328 -0.006 0.000 1.053 25 H CA 1.133 57.194 56.048 0.022 0.000 1.109 25 H CB -1.880 27.893 29.762 0.018 0.000 1.546 25 H HN 0.531 nan 8.280 nan 0.000 0.397 26 S N -0.884 114.827 115.700 0.020 0.000 2.505 26 S HA 0.213 4.683 4.470 -0.000 0.000 0.216 26 S C 0.965 175.520 174.600 -0.074 0.000 1.018 26 S CA -0.283 57.913 58.200 -0.006 0.000 0.911 26 S CB 0.834 64.028 63.200 -0.011 0.000 0.818 26 S HN 0.283 nan 8.310 nan 0.000 0.497 27 R N 1.956 122.345 120.500 -0.185 0.000 2.585 27 R HA 0.433 4.772 4.340 -0.000 0.000 0.278 27 R C -2.233 173.748 176.300 -0.533 0.000 1.663 27 R CA -1.839 53.934 56.100 -0.546 0.000 1.592 27 R CB 1.470 31.416 30.300 -0.590 0.000 1.200 27 R HN 0.223 nan 8.270 nan 0.000 0.611 28 P HA -0.215 nan 4.420 nan 0.000 0.219 28 P C 0.624 177.942 177.300 0.029 0.000 1.146 28 P CA 1.315 64.392 63.100 -0.038 0.000 0.808 28 P CB 0.096 31.835 31.700 0.065 0.000 0.779 29 Y N -2.277 118.102 120.300 0.132 0.000 2.373 29 Y HA 0.111 4.660 4.550 -0.000 0.000 0.293 29 Y C 1.352 177.380 175.900 0.213 0.000 1.129 29 Y CA -0.429 57.772 58.100 0.168 0.000 1.226 29 Y CB -1.696 36.865 38.460 0.170 0.000 1.000 29 Y HN -0.240 nan 8.280 nan 0.000 0.549 30 M N 1.933 121.551 119.600 0.031 0.000 2.290 30 M HA 0.200 4.679 4.480 -0.000 0.000 0.356 30 M C 0.002 176.539 176.300 0.395 0.000 1.448 30 M CA -0.289 55.122 55.300 0.185 0.000 0.993 30 M CB -0.593 31.954 32.600 -0.088 0.000 1.934 30 M HN 0.424 nan 8.290 nan 0.000 0.461 31 A N 4.934 128.039 122.820 0.477 0.000 2.386 31 A HA 0.643 4.963 4.320 -0.000 0.000 0.311 31 A C -1.533 176.342 177.584 0.484 0.000 1.068 31 A CA -0.656 51.622 52.037 0.401 0.000 0.743 31 A CB 1.254 20.392 19.000 0.230 0.000 1.258 31 A HN 0.653 nan 8.150 nan 0.000 0.429 32 Y N 1.934 122.244 120.300 0.016 0.000 2.334 32 Y HA 0.720 5.270 4.550 -0.000 0.000 0.328 32 Y C -0.924 174.916 175.900 -0.099 0.000 1.130 32 Y CA -1.334 56.642 58.100 -0.207 0.000 1.163 32 Y CB 1.067 39.081 38.460 -0.744 0.000 1.207 32 Y HN 0.571 nan 8.280 nan 0.000 0.471 33 L N 6.697 127.653 121.223 -0.445 0.000 2.386 33 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 33 L C -0.994 175.539 176.870 -0.561 0.000 0.993 33 L CA -0.844 53.744 54.840 -0.420 0.000 0.819 33 L CB 2.195 44.157 42.059 -0.161 0.000 1.294 33 L HN 0.585 nan 8.230 nan 0.000 0.414 34 M N 5.614 124.991 119.600 -0.370 0.000 2.018 34 M HA 0.491 4.971 4.480 -0.000 0.000 0.311 34 M C -0.740 175.514 176.300 -0.078 0.000 0.928 34 M CA -0.290 54.873 55.300 -0.229 0.000 0.911 34 M CB 1.552 34.055 32.600 -0.162 0.000 1.447 34 M HN 0.424 nan 8.290 nan 0.000 0.407 35 I N -0.700 119.860 120.570 -0.018 0.000 2.603 35 I HA 0.729 4.898 4.170 -0.000 0.000 0.300 35 I C -1.668 174.545 176.117 0.160 0.000 1.017 35 I CA -0.391 60.947 61.300 0.063 0.000 1.098 35 I CB 1.856 39.888 38.000 0.053 0.000 1.279 35 I HN 0.831 nan 8.210 nan 0.000 0.437 36 W N 4.243 125.535 121.300 -0.013 0.000 2.958 36 W HA 0.424 5.083 4.660 -0.001 0.000 0.339 36 W C 0.342 176.860 176.519 -0.003 0.000 1.174 36 W CA -0.846 56.497 57.345 -0.004 0.000 1.064 36 W CB 1.185 30.638 29.460 -0.012 0.000 1.471 36 W HN 0.594 nan 8.180 nan 0.000 0.599 37 K N 2.263 121.935 120.400 -1.214 0.000 3.196 37 K HA 0.076 4.395 4.320 -0.000 0.000 0.215 37 K C -1.184 175.068 176.600 -0.581 0.000 0.670 37 K CA 1.083 57.030 56.287 -0.568 0.000 1.041 37 K CB -1.116 31.308 32.500 -0.126 0.000 0.880 37 K HN 0.352 nan 8.250 nan 0.000 0.319 38 S N -0.139 114.947 115.700 -1.024 0.000 2.799 38 S HA 0.192 4.662 4.470 -0.000 0.000 0.303 38 S C -1.655 172.556 174.600 -0.650 0.000 0.835 38 S CA -0.942 56.931 58.200 -0.546 0.000 0.783 38 S CB -0.034 62.975 63.200 -0.318 0.000 0.985 38 S HN 0.455 nan 8.310 nan 0.000 0.507 39 L N 1.750 122.840 121.223 -0.222 0.000 2.330 39 L HA 0.938 5.278 4.340 -0.000 0.000 0.271 39 L C -0.670 176.199 176.870 -0.002 0.000 1.013 39 L CA -0.521 54.301 54.840 -0.030 0.000 0.816 39 L CB 1.747 43.947 42.059 0.235 0.000 1.287 39 L HN 0.575 nan 8.230 nan 0.000 0.435 40 K N 1.546 121.952 120.400 0.009 0.000 2.536 40 K HA 0.518 4.838 4.320 -0.000 0.000 0.269 40 K C -1.447 175.134 176.600 -0.032 0.000 0.965 40 K CA -0.858 55.429 56.287 0.001 0.000 0.860 40 K CB 2.627 35.136 32.500 0.016 0.000 1.423 40 K HN 0.949 nan 8.250 nan 0.000 0.438 41 R N 0.469 120.933 120.500 -0.060 0.000 2.782 41 R HA 0.783 5.123 4.340 -0.000 0.000 0.258 41 R C -0.629 175.656 176.300 -0.025 0.000 1.055 41 R CA -0.690 55.356 56.100 -0.090 0.000 1.065 41 R CB 1.310 31.595 30.300 -0.025 0.000 1.172 41 R HN 0.556 nan 8.270 nan 0.000 0.510 42 c N -1.345 117.262 118.600 0.011 0.000 3.295 42 c HA 0.677 5.247 4.570 -0.000 0.000 0.341 42 c C -0.057 174.138 174.090 0.174 0.000 1.418 42 c CA -0.372 55.995 56.329 0.062 0.000 1.240 42 c CB 2.051 44.551 42.510 -0.017 0.000 1.562 42 c HN 1.063 nan 8.230 nan 0.000 0.457 43 G N -0.483 108.420 108.800 0.172 0.000 2.537 43 G HA2 0.827 4.787 3.960 -0.000 0.000 0.323 43 G HA3 0.827 4.787 3.960 -0.000 0.000 0.323 43 G C -0.569 174.455 174.900 0.207 0.000 1.207 43 G CA 0.106 45.366 45.100 0.267 0.000 0.976 43 G HN 1.545 nan 8.290 nan 0.000 0.487 44 G N -1.386 107.587 108.800 0.288 0.000 2.519 44 G HA2 0.614 4.574 3.960 -0.000 0.000 0.292 44 G HA3 0.614 4.574 3.960 -0.000 0.000 0.292 44 G C -1.392 173.732 174.900 0.373 0.000 1.507 44 G CA -0.719 44.517 45.100 0.227 0.000 0.806 44 G HN 1.136 nan 8.290 nan 0.000 0.523 45 F N -0.330 119.705 119.950 0.142 0.000 2.540 45 F HA 0.757 5.284 4.527 -0.000 0.000 0.317 45 F C -0.358 175.526 175.800 0.140 0.000 1.104 45 F CA -1.907 56.207 58.000 0.190 0.000 0.913 45 F CB 1.876 40.975 39.000 0.164 0.000 1.170 45 F HN 0.448 nan 8.300 nan 0.000 0.450 46 L N 5.515 126.901 121.223 0.273 0.000 2.456 46 L HA 0.295 4.635 4.340 -0.000 0.000 0.277 46 L C 0.904 177.876 176.870 0.169 0.000 1.124 46 L CA -0.215 54.715 54.840 0.149 0.000 0.880 46 L CB 0.452 42.603 42.059 0.154 0.000 1.192 46 L HN 0.957 nan 8.230 nan 0.000 0.463 47 I N 1.295 121.919 120.570 0.091 0.000 3.860 47 I HA 0.303 4.473 4.170 -0.000 0.000 0.319 47 I C 0.066 176.243 176.117 0.099 0.000 1.279 47 I CA 0.126 61.494 61.300 0.113 0.000 1.220 47 I CB 0.282 38.323 38.000 0.069 0.000 1.027 47 I HN 0.580 nan 8.210 nan 0.000 0.428 48 Q N 1.318 121.177 119.800 0.098 0.000 2.616 48 Q HA 0.073 4.412 4.340 -0.000 0.000 0.254 48 Q C -0.594 175.428 176.000 0.036 0.000 0.975 48 Q CA -0.211 55.644 55.803 0.088 0.000 0.976 48 Q CB 1.736 30.558 28.738 0.140 0.000 1.594 48 Q HN 0.241 nan 8.270 nan 0.000 0.425 49 D N 1.183 121.588 120.400 0.008 0.000 2.585 49 D HA -0.249 4.391 4.640 -0.000 0.000 0.190 49 D C 0.893 177.118 176.300 -0.125 0.000 1.057 49 D CA 2.352 56.329 54.000 -0.040 0.000 0.900 49 D CB 0.309 41.085 40.800 -0.040 0.000 0.900 49 D HN 0.586 nan 8.370 nan 0.000 0.463 50 D N -1.926 118.334 120.400 -0.233 0.000 2.338 50 D HA -0.014 4.626 4.640 -0.000 0.000 0.208 50 D C -0.074 175.811 176.300 -0.692 0.000 0.997 50 D CA 0.169 53.845 54.000 -0.540 0.000 0.880 50 D CB 0.468 40.761 40.800 -0.844 0.000 0.980 50 D HN 0.128 nan 8.370 nan 0.000 0.509 51 F N 0.290 120.195 119.950 -0.075 0.000 2.538 51 F HA 0.353 4.880 4.527 -0.001 0.000 0.325 51 F C 0.030 175.760 175.800 -0.117 0.000 1.066 51 F CA -1.242 56.694 58.000 -0.107 0.000 0.946 51 F CB 2.080 40.999 39.000 -0.136 0.000 1.199 51 F HN -0.297 nan 8.300 nan 0.000 0.473 52 V N 2.036 121.976 119.914 0.044 0.000 2.462 52 V HA 0.483 4.602 4.120 -0.000 0.000 0.288 52 V C -0.922 175.020 176.094 -0.253 0.000 1.020 52 V CA -0.911 61.330 62.300 -0.099 0.000 0.857 52 V CB 0.956 32.743 31.823 -0.059 0.000 1.013 52 V HN 0.663 nan 8.190 nan 0.000 0.431 53 L N 4.551 125.463 121.223 -0.517 0.000 2.543 53 L HA 0.603 4.942 4.340 -0.000 0.000 0.285 53 L C 0.536 177.022 176.870 -0.640 0.000 1.236 53 L CA 2.019 56.445 54.840 -0.690 0.000 0.871 53 L CB 0.784 42.142 42.059 -1.169 0.000 1.121 53 L HN 1.260 nan 8.230 nan 0.000 0.501 54 T N 2.619 116.983 114.554 -0.317 0.000 2.677 54 T HA 0.685 5.035 4.350 -0.000 0.000 0.305 54 T C -1.438 173.162 174.700 -0.166 0.000 1.569 54 T CA -0.121 61.873 62.100 -0.177 0.000 0.984 54 T CB 0.766 69.548 68.868 -0.143 0.000 1.629 54 T HN 0.863 nan 8.240 nan 0.000 0.494 55 A N 1.124 123.808 122.820 -0.226 0.000 2.320 55 A HA 0.722 5.042 4.320 -0.000 0.000 0.287 55 A C 1.612 178.872 177.584 -0.539 0.000 1.181 55 A CA 0.330 52.130 52.037 -0.395 0.000 0.831 55 A CB 0.142 18.802 19.000 -0.566 0.000 1.102 55 A HN 1.435 nan 8.150 nan 0.000 0.513 56 A N 1.967 124.395 122.820 -0.654 0.000 1.917 56 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 56 A C 1.739 178.625 177.584 -1.163 0.000 1.182 56 A CA 1.882 53.358 52.037 -0.935 0.000 0.633 56 A CB -1.101 17.050 19.000 -1.415 0.000 0.819 56 A HN 1.123 nan 8.150 nan 0.000 0.448 57 H N -2.436 116.062 119.070 -0.954 0.000 2.566 57 H HA 0.056 4.612 4.556 -0.001 0.000 0.277 57 H C 0.789 175.979 175.328 -0.230 0.000 1.046 57 H CA 0.915 56.649 56.048 -0.524 0.000 1.172 57 H CB -0.599 29.135 29.762 -0.047 0.000 1.319 57 H HN 0.383 nan 8.280 nan 0.000 0.621 58 c N 1.926 120.291 118.600 -0.391 0.000 2.884 58 c HA 0.121 4.690 4.570 -0.000 0.000 0.287 58 c C 0.751 174.887 174.090 0.077 0.000 1.310 58 c CA -1.142 55.101 56.329 -0.142 0.000 1.725 58 c CB -1.554 40.820 42.510 -0.227 0.000 2.060 58 c HN 0.717 nan 8.230 nan 0.000 0.618 59 W N 1.561 122.831 121.300 -0.051 0.000 2.030 59 W HA 0.679 5.338 4.660 -0.000 0.000 0.360 59 W C 0.296 176.820 176.519 0.009 0.000 1.370 59 W CA -0.750 56.584 57.345 -0.019 0.000 1.433 59 W CB -0.683 28.779 29.460 0.002 0.000 1.204 59 W HN 0.253 nan 8.180 nan 0.000 0.649 60 G N -0.398 108.509 108.800 0.179 0.000 2.356 60 G HA2 0.404 4.363 3.960 -0.000 0.000 0.294 60 G HA3 0.404 4.363 3.960 -0.000 0.000 0.294 60 G C -1.166 173.732 174.900 -0.003 0.000 1.423 60 G CA -0.733 44.380 45.100 0.022 0.000 0.806 60 G HN 0.651 nan 8.290 nan 0.000 0.527 64 I N 4.430 125.000 120.570 -0.000 0.000 2.478 64 I HA 0.485 4.654 4.170 -0.000 0.000 0.287 64 I C -0.761 175.289 176.117 -0.111 0.000 1.042 64 I CA -0.717 60.561 61.300 -0.037 0.000 1.067 64 I CB 1.976 39.966 38.000 -0.017 0.000 1.233 64 I HN 0.430 nan 8.210 nan 0.000 0.431 65 N N 5.180 123.779 118.700 -0.169 0.000 2.284 65 N HA 0.564 5.304 4.740 -0.000 0.000 0.300 65 N C -1.040 174.244 175.510 -0.377 0.000 1.047 65 N CA -0.385 52.466 53.050 -0.331 0.000 0.821 65 N CB 3.158 41.421 38.487 -0.373 0.000 1.337 65 N HN 0.378 nan 8.380 nan 0.000 0.482 66 V N -0.308 119.338 119.914 -0.445 0.000 2.815 66 V HA 0.783 4.903 4.120 -0.000 0.000 0.314 66 V C -0.458 175.482 176.094 -0.257 0.000 1.064 66 V CA -0.276 61.849 62.300 -0.291 0.000 0.952 66 V CB 1.856 33.584 31.823 -0.159 0.000 1.020 66 V HN 0.601 nan 8.190 nan 0.000 0.439 67 T N 6.571 121.096 114.554 -0.048 0.000 2.833 67 T HA 0.654 5.003 4.350 -0.000 0.000 0.297 67 T C -0.459 174.304 174.700 0.105 0.000 1.015 67 T CA -0.163 61.997 62.100 0.100 0.000 0.963 67 T CB 0.751 69.726 68.868 0.179 0.000 0.955 67 T HN 0.675 nan 8.240 nan 0.000 0.449 68 L N 1.495 122.787 121.223 0.116 0.000 2.352 68 L HA 0.725 5.064 4.340 -0.000 0.000 0.269 68 L C 1.235 178.207 176.870 0.170 0.000 1.034 68 L CA -0.657 54.274 54.840 0.151 0.000 0.806 68 L CB 0.958 43.085 42.059 0.113 0.000 1.244 68 L HN 0.878 nan 8.230 nan 0.000 0.447 69 G N 1.356 110.281 108.800 0.208 0.000 2.314 69 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.292 69 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.292 69 G C -0.111 174.966 174.900 0.295 0.000 1.059 69 G CA 0.271 45.508 45.100 0.228 0.000 0.982 69 G HN 0.927 nan 8.290 nan 0.000 0.505 70 A N -1.267 121.757 122.820 0.339 0.000 2.380 70 A HA 0.905 5.224 4.320 -0.000 0.000 0.315 70 A C 0.221 178.084 177.584 0.464 0.000 1.101 70 A CA 0.452 52.684 52.037 0.324 0.000 0.771 70 A CB 1.413 20.494 19.000 0.136 0.000 1.287 70 A HN 1.003 nan 8.150 nan 0.000 0.436 71 H N 0.551 119.775 119.070 0.256 0.000 2.258 71 H HA 0.270 4.826 4.556 -0.000 0.000 0.250 71 H C -0.040 175.476 175.328 0.314 0.000 0.908 71 H CA 0.744 56.925 56.048 0.222 0.000 1.096 71 H CB 0.499 30.239 29.762 -0.036 0.000 1.422 71 H HN 0.509 nan 8.280 nan 0.000 0.469 72 N N 2.217 121.066 118.700 0.248 0.000 2.976 72 N HA 0.083 4.822 4.740 -0.000 0.000 0.255 72 N C 0.876 176.416 175.510 0.050 0.000 1.312 72 N CA -0.157 52.988 53.050 0.158 0.000 0.897 72 N CB 0.152 38.762 38.487 0.205 0.000 1.184 72 N HN 0.515 nan 8.380 nan 0.000 0.497 73 I N -1.466 119.014 120.570 -0.150 0.000 3.185 73 I HA -0.066 4.104 4.170 -0.000 0.000 0.286 73 I C 0.212 176.261 176.117 -0.113 0.000 1.323 73 I CA 1.144 62.292 61.300 -0.253 0.000 1.392 73 I CB -0.359 37.216 38.000 -0.708 0.000 1.063 73 I HN 0.023 nan 8.210 nan 0.000 0.525 74 K N 1.235 121.621 120.400 -0.024 0.000 2.514 74 K HA 0.339 4.659 4.320 -0.000 0.000 0.207 74 K C -0.534 176.113 176.600 0.078 0.000 1.035 74 K CA 0.057 56.368 56.287 0.040 0.000 1.113 74 K CB 0.269 32.848 32.500 0.131 0.000 0.846 74 K HN 0.271 nan 8.250 nan 0.000 0.491 75 E N 0.483 120.719 120.200 0.059 0.000 2.307 75 E HA 0.110 4.460 4.350 -0.000 0.000 0.280 75 E C -1.164 175.466 176.600 0.051 0.000 0.900 75 E CA -0.499 55.937 56.400 0.061 0.000 0.790 75 E CB 1.524 31.273 29.700 0.082 0.000 1.261 75 E HN 0.044 nan 8.360 nan 0.000 0.405 76 Q N 1.557 121.376 119.800 0.032 0.000 2.436 76 Q HA -0.052 4.288 4.340 -0.000 0.000 0.292 76 Q C -0.422 175.605 176.000 0.046 0.000 1.229 76 Q CA 0.967 56.785 55.803 0.024 0.000 1.008 76 Q CB -0.069 28.675 28.738 0.009 0.000 1.220 76 Q HN 0.193 nan 8.270 nan 0.000 0.432 77 E N 3.280 123.519 120.200 0.065 0.000 2.166 77 E HA 0.131 4.480 4.350 -0.000 0.000 0.275 77 E C -1.688 174.956 176.600 0.072 0.000 0.941 77 E CA -2.199 54.258 56.400 0.094 0.000 0.784 77 E CB 1.197 30.992 29.700 0.159 0.000 1.115 77 E HN 0.291 nan 8.360 nan 0.000 0.399 78 P HA -0.122 nan 4.420 nan 0.000 0.223 78 P C 0.982 178.291 177.300 0.014 0.000 1.151 78 P CA 0.973 64.088 63.100 0.026 0.000 0.787 78 P CB 0.148 31.856 31.700 0.012 0.000 0.788 79 T N -4.344 110.214 114.554 0.008 0.000 3.035 79 T HA -0.030 4.320 4.350 -0.000 0.000 0.268 79 T C 0.973 175.699 174.700 0.042 0.000 1.109 79 T CA 0.311 62.388 62.100 -0.039 0.000 1.119 79 T CB -0.695 68.052 68.868 -0.201 0.000 0.900 79 T HN 0.177 nan 8.240 nan 0.000 0.503 80 Q N 1.082 120.933 119.800 0.085 0.000 2.421 80 Q HA 0.385 4.724 4.340 -0.000 0.000 0.255 80 Q C -0.503 175.555 176.000 0.097 0.000 1.013 80 Q CA 0.218 56.086 55.803 0.109 0.000 0.895 80 Q CB 0.519 29.324 28.738 0.112 0.000 1.271 80 Q HN 0.440 nan 8.270 nan 0.000 0.460 81 Q N 1.301 121.173 119.800 0.120 0.000 2.305 81 Q HA 0.425 4.765 4.340 -0.000 0.000 0.271 81 Q C -1.850 174.259 176.000 0.181 0.000 1.046 81 Q CA -0.397 55.477 55.803 0.117 0.000 0.798 81 Q CB 1.602 30.383 28.738 0.072 0.000 1.286 81 Q HN 0.549 nan 8.270 nan 0.000 0.435 82 F N 4.260 124.208 119.950 -0.004 0.000 2.382 82 F HA 0.580 5.107 4.527 -0.000 0.000 0.361 82 F C -1.223 174.564 175.800 -0.023 0.000 1.109 82 F CA -0.579 57.412 58.000 -0.015 0.000 1.031 82 F CB 0.580 39.569 39.000 -0.017 0.000 1.234 82 F HN 0.410 nan 8.300 nan 0.000 0.445 83 I N 8.045 128.420 120.570 -0.326 0.000 2.466 83 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 83 I C -2.399 173.488 176.117 -0.383 0.000 1.026 83 I CA -2.205 58.940 61.300 -0.259 0.000 1.078 83 I CB 2.177 40.087 38.000 -0.150 0.000 1.249 83 I HN 0.352 nan 8.210 nan 0.000 0.429 84 P HA 0.171 nan 4.420 nan 0.000 0.285 84 P C -0.374 176.822 177.300 -0.172 0.000 1.259 84 P CA -0.353 62.590 63.100 -0.261 0.000 0.794 84 P CB 1.113 32.714 31.700 -0.166 0.000 0.940 85 V N 4.825 124.647 119.914 -0.153 0.000 2.493 85 V HA -0.086 4.034 4.120 -0.000 0.000 0.292 85 V C 1.999 178.048 176.094 -0.076 0.000 1.016 85 V CA 0.669 62.907 62.300 -0.102 0.000 1.097 85 V CB -0.071 31.708 31.823 -0.074 0.000 0.947 85 V HN 0.712 nan 8.190 nan 0.000 0.479 86 K N 5.788 126.145 120.400 -0.072 0.000 2.099 86 K HA 0.127 4.446 4.320 -0.000 0.000 0.203 86 K C 0.964 177.542 176.600 -0.035 0.000 1.047 86 K CA 0.590 56.843 56.287 -0.056 0.000 0.963 86 K CB 0.344 32.805 32.500 -0.065 0.000 0.759 86 K HN 0.525 nan 8.250 nan 0.000 0.451 87 R N 1.730 122.217 120.500 -0.023 0.000 2.435 87 R HA 0.318 4.658 4.340 -0.000 0.000 0.308 87 R C -2.722 173.593 176.300 0.024 0.000 0.975 87 R CA -2.170 53.928 56.100 -0.003 0.000 0.867 87 R CB 2.173 32.470 30.300 -0.005 0.000 1.171 87 R HN 0.150 nan 8.270 nan 0.000 0.470 88 P HA 0.251 nan 4.420 nan 0.000 0.284 88 P C -0.597 176.767 177.300 0.106 0.000 1.432 88 P CA -0.460 62.684 63.100 0.074 0.000 0.929 88 P CB 0.672 32.424 31.700 0.088 0.000 1.158 89 I N 6.752 127.381 120.570 0.098 0.000 2.316 89 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 89 I C -1.693 174.562 176.117 0.230 0.000 1.107 89 I CA -2.274 59.102 61.300 0.126 0.000 1.219 89 I CB 0.544 38.563 38.000 0.031 0.000 1.455 89 I HN 0.183 nan 8.210 nan 0.000 0.498 90 P HA 0.053 nan 4.420 nan 0.000 0.277 90 P C -0.556 176.953 177.300 0.348 0.000 1.276 90 P CA -0.260 63.011 63.100 0.286 0.000 0.788 90 P CB 0.589 32.510 31.700 0.369 0.000 1.114 91 H N 0.526 119.622 119.070 0.043 0.000 2.527 91 H HA 0.184 4.740 4.556 -0.000 0.000 0.321 91 H C -1.277 173.962 175.328 -0.149 0.000 1.087 91 H CA -1.498 54.362 56.048 -0.313 0.000 1.337 91 H CB 0.496 29.775 29.762 -0.805 0.000 1.440 91 H HN 0.184 nan 8.280 nan 0.000 0.490 92 P HA -0.275 nan 4.420 nan 0.000 0.217 92 P C 0.726 177.908 177.300 -0.197 0.000 1.162 92 P CA 2.231 65.142 63.100 -0.316 0.000 0.901 92 P CB -0.008 31.451 31.700 -0.402 0.000 0.793 93 A N -1.883 120.797 122.820 -0.233 0.000 2.238 93 A HA -0.075 4.245 4.320 -0.000 0.000 0.208 93 A C 0.840 178.404 177.584 -0.034 0.000 1.177 93 A CA -0.316 51.674 52.037 -0.078 0.000 0.804 93 A CB -1.517 17.470 19.000 -0.020 0.000 0.823 93 A HN 0.183 nan 8.150 nan 0.000 0.482 94 Y N 2.369 122.611 120.300 -0.096 0.000 2.804 94 Y HA 0.078 4.627 4.550 -0.000 0.000 0.338 94 Y C 0.034 175.865 175.900 -0.115 0.000 1.252 94 Y CA -0.460 57.562 58.100 -0.129 0.000 1.576 94 Y CB -0.140 38.196 38.460 -0.207 0.000 1.223 94 Y HN 0.326 nan 8.280 nan 0.000 0.536 95 N N 9.079 127.357 118.700 -0.704 0.000 2.483 95 N HA 0.344 5.084 4.740 -0.000 0.000 0.267 95 N C -3.091 171.910 175.510 -0.848 0.000 0.998 95 N CA -1.994 50.630 53.050 -0.708 0.000 0.918 95 N CB 1.672 39.945 38.487 -0.357 0.000 1.215 95 N HN 0.346 nan 8.380 nan 0.000 0.500 96 P HA 0.017 nan 4.420 nan 0.000 0.270 96 P C 0.446 177.331 177.300 -0.692 0.000 1.221 96 P CA 0.230 62.901 63.100 -0.715 0.000 0.788 96 P CB 0.562 32.023 31.700 -0.399 0.000 0.904 97 K N -0.135 119.692 120.400 -0.956 0.000 3.467 97 K HA -0.247 4.073 4.320 -0.000 0.000 0.375 97 K C 1.035 177.020 176.600 -1.025 0.000 0.589 97 K CA 2.048 57.825 56.287 -0.849 0.000 1.651 97 K CB -1.840 30.361 32.500 -0.498 0.000 1.135 97 K HN 0.598 nan 8.250 nan 0.000 0.459 98 N N -0.360 117.901 118.700 -0.732 0.000 2.299 98 N HA 0.129 4.869 4.740 -0.000 0.000 0.187 98 N C 0.160 175.483 175.510 -0.312 0.000 1.099 98 N CA 0.298 53.032 53.050 -0.527 0.000 0.867 98 N CB 0.308 38.602 38.487 -0.320 0.000 0.974 98 N HN 0.244 nan 8.380 nan 0.000 0.477 99 F N 0.867 120.625 119.950 -0.320 0.000 3.109 99 F HA -0.293 4.234 4.527 -0.000 0.000 0.278 99 F C 0.066 175.854 175.800 -0.020 0.000 0.890 99 F CA -0.311 57.589 58.000 -0.168 0.000 0.972 99 F CB -1.576 37.102 39.000 -0.537 0.000 1.070 99 F HN -0.029 nan 8.300 nan 0.000 0.578 100 S N 0.460 116.227 115.700 0.111 0.000 2.584 100 S HA 0.242 4.711 4.470 -0.000 0.000 0.273 100 S C 0.736 175.425 174.600 0.148 0.000 1.311 100 S CA -0.555 57.708 58.200 0.106 0.000 1.034 100 S CB 1.177 64.385 63.200 0.014 0.000 0.939 100 S HN 0.424 nan 8.310 nan 0.000 0.513 101 N N 0.921 119.681 118.700 0.099 0.000 2.747 101 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 101 N C -0.735 174.690 175.510 -0.141 0.000 1.107 101 N CA 0.622 53.585 53.050 -0.145 0.000 0.707 101 N CB -0.973 37.481 38.487 -0.056 0.000 1.054 101 N HN 0.766 nan 8.380 nan 0.000 0.555 102 D N 1.325 121.720 120.400 -0.009 0.000 2.540 102 D HA 0.226 4.866 4.640 -0.000 0.000 0.237 102 D C 0.183 176.309 176.300 -0.290 0.000 1.181 102 D CA 0.163 54.075 54.000 -0.148 0.000 1.119 102 D CB -0.573 40.266 40.800 0.065 0.000 1.119 102 D HN 0.541 nan 8.370 nan 0.000 0.498 103 I N 1.773 122.102 120.570 -0.402 0.000 2.649 103 I HA 0.352 4.522 4.170 -0.000 0.000 0.289 103 I C -1.439 174.594 176.117 -0.140 0.000 1.222 103 I CA -0.743 60.389 61.300 -0.280 0.000 1.046 103 I CB 1.724 39.508 38.000 -0.361 0.000 1.272 103 I HN 0.073 nan 8.210 nan 0.000 0.425 104 M N 6.647 126.183 119.600 -0.106 0.000 2.840 104 M HA 0.738 5.218 4.480 -0.000 0.000 0.283 104 M C -2.012 174.285 176.300 -0.005 0.000 1.136 104 M CA -0.764 54.528 55.300 -0.013 0.000 0.857 104 M CB 1.756 34.300 32.600 -0.093 0.000 1.644 104 M HN 0.600 nan 8.290 nan 0.000 0.520 105 L N 2.780 123.990 121.223 -0.022 0.000 2.740 105 L HA 0.422 4.762 4.340 -0.000 0.000 0.250 105 L C -2.009 174.853 176.870 -0.014 0.000 0.997 105 L CA -0.041 54.733 54.840 -0.109 0.000 0.968 105 L CB 0.826 42.701 42.059 -0.307 0.000 1.248 105 L HN 0.629 nan 8.230 nan 0.000 0.476 106 L N 2.747 123.979 121.223 0.015 0.000 2.375 106 L HA 0.518 4.858 4.340 -0.000 0.000 0.271 106 L C 0.404 177.361 176.870 0.146 0.000 1.107 106 L CA -0.332 54.539 54.840 0.053 0.000 0.806 106 L CB 1.280 43.336 42.059 -0.006 0.000 1.146 106 L HN 0.658 nan 8.230 nan 0.000 0.447 107 Q N 2.706 122.564 119.800 0.097 0.000 2.368 107 Q HA 0.348 4.687 4.340 -0.000 0.000 0.263 107 Q C -1.062 174.835 176.000 -0.173 0.000 1.009 107 Q CA -0.934 54.834 55.803 -0.058 0.000 0.818 107 Q CB 1.443 30.190 28.738 0.014 0.000 1.239 107 Q HN 0.445 nan 8.270 nan 0.000 0.464 108 L N 3.642 124.721 121.223 -0.240 0.000 2.559 108 L HA -0.084 4.255 4.340 -0.000 0.000 0.282 108 L C 1.502 178.262 176.870 -0.184 0.000 1.232 108 L CA 1.042 55.767 54.840 -0.191 0.000 0.885 108 L CB 0.568 42.517 42.059 -0.184 0.000 1.131 108 L HN 0.878 nan 8.230 nan 0.000 0.498 109 E N 3.516 123.632 120.200 -0.141 0.000 2.110 109 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 109 E C -0.115 176.421 176.600 -0.107 0.000 0.988 109 E CA 0.827 57.159 56.400 -0.114 0.000 0.804 109 E CB 0.363 30.007 29.700 -0.094 0.000 0.745 109 E HN 0.538 nan 8.360 nan 0.000 0.458 110 R N 0.891 121.329 120.500 -0.104 0.000 2.628 110 R HA 0.296 4.635 4.340 -0.000 0.000 0.288 110 R C -0.564 175.678 176.300 -0.096 0.000 0.980 110 R CA -0.883 55.166 56.100 -0.085 0.000 0.891 110 R CB 1.150 31.418 30.300 -0.054 0.000 1.188 110 R HN -0.163 nan 8.270 nan 0.000 0.450 111 K N 2.016 122.361 120.400 -0.093 0.000 2.550 111 K HA -0.018 4.302 4.320 -0.000 0.000 0.280 111 K C -0.534 176.030 176.600 -0.059 0.000 0.987 111 K CA 0.379 56.612 56.287 -0.089 0.000 1.048 111 K CB 0.540 32.999 32.500 -0.068 0.000 0.879 111 K HN 0.768 nan 8.250 nan 0.000 0.491 112 A N 5.191 127.980 122.820 -0.052 0.000 2.362 112 A HA 0.139 4.459 4.320 -0.000 0.000 0.276 112 A C -0.048 177.532 177.584 -0.005 0.000 1.153 112 A CA -0.401 51.623 52.037 -0.022 0.000 0.813 112 A CB 0.317 19.311 19.000 -0.010 0.000 1.081 112 A HN 0.772 nan 8.150 nan 0.000 0.507 113 K N 2.432 122.834 120.400 0.003 0.000 2.382 113 K HA 0.016 4.335 4.320 -0.000 0.000 0.286 113 K C 0.394 177.004 176.600 0.016 0.000 1.062 113 K CA -0.082 56.209 56.287 0.007 0.000 1.000 113 K CB 0.129 32.633 32.500 0.007 0.000 0.954 113 K HN 0.791 nan 8.250 nan 0.000 0.470 114 R N 3.381 123.892 120.500 0.018 0.000 2.288 114 R HA 0.037 4.376 4.340 -0.000 0.000 0.330 114 R C -0.261 176.054 176.300 0.024 0.000 1.069 114 R CA 0.156 56.273 56.100 0.029 0.000 0.941 114 R CB 0.456 30.775 30.300 0.031 0.000 0.998 114 R HN 0.708 nan 8.270 nan 0.000 0.452 115 T N 0.234 114.803 114.554 0.026 0.000 2.669 115 T HA 0.231 4.581 4.350 -0.000 0.000 0.283 115 T C 1.070 175.780 174.700 0.017 0.000 1.019 115 T CA -0.894 61.214 62.100 0.014 0.000 1.039 115 T CB 1.052 69.919 68.868 -0.002 0.000 1.374 115 T HN 0.700 nan 8.240 nan 0.000 0.523 116 R N 0.312 120.812 120.500 0.000 0.000 2.189 116 R HA 0.121 4.461 4.340 -0.000 0.000 0.223 116 R C 1.724 178.027 176.300 0.004 0.000 1.092 116 R CA 1.529 57.632 56.100 0.005 0.000 0.989 116 R CB -0.867 29.428 30.300 -0.009 0.000 0.876 116 R HN 0.630 nan 8.270 nan 0.000 0.457 117 A N 0.754 123.556 122.820 -0.030 0.000 2.220 117 A HA 0.290 4.610 4.320 -0.000 0.000 0.211 117 A C 0.378 178.000 177.584 0.064 0.000 1.176 117 A CA 0.080 52.102 52.037 -0.026 0.000 0.834 117 A CB 0.793 19.677 19.000 -0.193 0.000 0.868 117 A HN 0.116 nan 8.150 nan 0.000 0.488 118 V N 0.701 120.650 119.914 0.058 0.000 2.610 118 V HA 0.389 4.509 4.120 -0.000 0.000 0.298 118 V C -1.339 174.809 176.094 0.090 0.000 1.067 118 V CA -0.411 61.941 62.300 0.087 0.000 0.894 118 V CB 1.606 33.480 31.823 0.087 0.000 1.015 118 V HN 0.558 nan 8.190 nan 0.000 0.432 119 Q N 6.092 125.966 119.800 0.125 0.000 2.379 119 Q HA 0.509 4.849 4.340 -0.000 0.000 0.278 119 Q C -2.710 173.403 176.000 0.188 0.000 1.068 119 Q CA -1.805 54.076 55.803 0.130 0.000 0.816 119 Q CB 3.792 32.601 28.738 0.118 0.000 1.387 119 Q HN 0.435 nan 8.270 nan 0.000 0.413 120 P HA 0.073 nan 4.420 nan 0.000 0.271 120 P C -1.075 176.327 177.300 0.170 0.000 1.244 120 P CA -0.391 62.811 63.100 0.171 0.000 0.793 120 P CB 0.599 32.368 31.700 0.116 0.000 0.984 121 L N 0.884 122.188 121.223 0.135 0.000 2.345 121 L HA 0.421 4.761 4.340 -0.000 0.000 0.274 121 L C 0.259 177.135 176.870 0.011 0.000 0.999 121 L CA -1.008 53.822 54.840 -0.016 0.000 0.849 121 L CB 0.696 42.568 42.059 -0.311 0.000 1.220 121 L HN 0.320 nan 8.230 nan 0.000 0.422 122 R N 4.316 124.817 120.500 0.002 0.000 2.486 122 R HA 0.207 4.547 4.340 -0.000 0.000 0.303 122 R C -0.901 175.400 176.300 0.002 0.000 0.958 122 R CA -0.199 55.909 56.100 0.013 0.000 1.077 122 R CB 0.091 30.395 30.300 0.006 0.000 0.921 122 R HN 0.713 nan 8.270 nan 0.000 0.406 123 L N 5.299 126.545 121.223 0.039 0.000 2.475 123 L HA 0.402 4.741 4.340 -0.000 0.000 0.253 123 L C -1.859 175.023 176.870 0.021 0.000 1.198 123 L CA -2.253 52.616 54.840 0.048 0.000 0.814 123 L CB -0.291 41.824 42.059 0.094 0.000 1.134 123 L HN 0.574 nan 8.230 nan 0.000 0.478 124 P HA -0.006 nan 4.420 nan 0.000 0.258 124 P C -0.108 177.204 177.300 0.019 0.000 1.563 124 P CA -0.009 63.097 63.100 0.009 0.000 1.241 124 P CB 0.290 31.993 31.700 0.005 0.000 1.811 125 S N 4.271 119.981 115.700 0.017 0.000 2.626 125 S HA -0.057 4.413 4.470 -0.000 0.000 0.303 125 S C 0.699 175.312 174.600 0.022 0.000 1.256 125 S CA 0.246 58.458 58.200 0.020 0.000 1.069 125 S CB -0.852 62.357 63.200 0.015 0.000 0.807 125 S HN 0.549 nan 8.310 nan 0.000 0.500 126 N N 0.916 119.636 118.700 0.033 0.000 6.746 126 N HA -0.231 4.509 4.740 -0.000 0.000 0.415 126 N C -0.478 175.046 175.510 0.024 0.000 0.941 126 N CA 1.284 54.357 53.050 0.037 0.000 1.510 126 N CB -0.359 38.146 38.487 0.030 0.000 0.796 126 N HN 0.840 nan 8.380 nan 0.000 0.371 127 K N 0.493 120.903 120.400 0.016 0.000 2.344 127 K HA 0.603 4.923 4.320 -0.000 0.000 0.260 127 K C -0.255 176.341 176.600 -0.007 0.000 0.988 127 K CA 0.516 56.801 56.287 -0.003 0.000 0.909 127 K CB 0.650 33.143 32.500 -0.012 0.000 0.968 127 K HN 0.802 nan 8.250 nan 0.000 0.505 128 A N 0.411 123.221 122.820 -0.017 0.000 2.456 128 A HA 0.461 4.781 4.320 -0.000 0.000 0.294 128 A C -1.982 175.590 177.584 -0.021 0.000 1.057 128 A CA -0.713 51.315 52.037 -0.015 0.000 0.623 128 A CB 0.842 19.835 19.000 -0.012 0.000 1.338 128 A HN 0.956 nan 8.150 nan 0.000 0.464 129 Q N -0.306 119.484 119.800 -0.016 0.000 2.353 129 Q HA 0.673 5.013 4.340 -0.000 0.000 0.275 129 Q C -1.743 174.250 176.000 -0.011 0.000 1.029 129 Q CA -1.029 54.765 55.803 -0.015 0.000 0.848 129 Q CB 2.110 30.840 28.738 -0.013 0.000 1.390 129 Q HN 0.788 nan 8.270 nan 0.000 0.401 130 V N 2.164 122.073 119.914 -0.008 0.000 2.275 130 V HA 0.317 4.437 4.120 -0.000 0.000 0.272 130 V C -0.180 175.912 176.094 -0.003 0.000 1.028 130 V CA -0.769 61.527 62.300 -0.007 0.000 0.810 130 V CB 0.623 32.441 31.823 -0.007 0.000 1.043 130 V HN 0.678 nan 8.190 nan 0.000 0.453 131 K N 5.062 125.460 120.400 -0.004 0.000 2.336 131 K HA 0.251 4.570 4.320 -0.000 0.000 0.262 131 K C -2.369 174.229 176.600 -0.004 0.000 0.992 131 K CA -1.127 55.159 56.287 -0.003 0.000 0.927 131 K CB 0.321 32.819 32.500 -0.004 0.000 0.956 131 K HN 0.371 nan 8.250 nan 0.000 0.495 132 P HA 0.041 nan 4.420 nan 0.000 0.272 132 P C 0.472 177.766 177.300 -0.009 0.000 1.230 132 P CA 0.170 63.265 63.100 -0.007 0.000 0.788 132 P CB 0.806 32.501 31.700 -0.008 0.000 0.949 133 G N 0.085 108.877 108.800 -0.012 0.000 2.258 133 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.233 133 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.233 133 G C 0.243 175.135 174.900 -0.012 0.000 1.006 133 G CA -0.219 44.874 45.100 -0.012 0.000 0.620 133 G HN 0.594 nan 8.290 nan 0.000 0.511 134 Q N 2.021 121.814 119.800 -0.012 0.000 2.300 134 Q HA 0.463 4.803 4.340 -0.000 0.000 0.280 134 Q C 0.349 176.340 176.000 -0.015 0.000 1.033 134 Q CA 0.954 56.749 55.803 -0.013 0.000 0.903 134 Q CB 0.510 29.240 28.738 -0.013 0.000 1.195 134 Q HN 0.473 nan 8.270 nan 0.000 0.386 135 T N 0.814 115.359 114.554 -0.015 0.000 2.799 135 T HA 0.606 4.955 4.350 -0.000 0.000 0.286 135 T C -0.388 174.299 174.700 -0.020 0.000 0.973 135 T CA -0.843 61.247 62.100 -0.017 0.000 1.035 135 T CB 0.625 69.485 68.868 -0.013 0.000 0.932 135 T HN 0.531 nan 8.240 nan 0.000 0.469 136 c N 1.797 120.382 118.600 -0.025 0.000 3.080 136 c HA 0.806 5.375 4.570 -0.000 0.000 0.307 136 c C 0.072 174.141 174.090 -0.035 0.000 1.311 136 c CA -1.000 55.310 56.329 -0.031 0.000 1.533 136 c CB 2.048 44.536 42.510 -0.037 0.000 1.970 136 c HN 0.993 nan 8.230 nan 0.000 0.467 137 S N 0.398 116.075 115.700 -0.038 0.000 2.472 137 S HA 0.746 5.216 4.470 -0.000 0.000 0.303 137 S C -0.930 173.644 174.600 -0.044 0.000 1.099 137 S CA -0.593 57.581 58.200 -0.042 0.000 1.077 137 S CB 1.414 64.597 63.200 -0.030 0.000 1.031 137 S HN 0.527 nan 8.310 nan 0.000 0.487 138 V N 2.120 122.003 119.914 -0.052 0.000 2.380 138 V HA 0.686 4.806 4.120 -0.000 0.000 0.286 138 V C 0.210 176.264 176.094 -0.067 0.000 1.015 138 V CA -0.554 61.719 62.300 -0.045 0.000 0.834 138 V CB 0.905 32.711 31.823 -0.030 0.000 1.009 138 V HN 1.079 nan 8.190 nan 0.000 0.428 139 A N 3.521 126.298 122.820 -0.072 0.000 2.256 139 A HA 1.051 5.371 4.320 -0.000 0.000 0.318 139 A C 0.399 177.887 177.584 -0.161 0.000 1.103 139 A CA 0.038 51.982 52.037 -0.155 0.000 0.860 139 A CB 1.560 20.438 19.000 -0.205 0.000 1.182 139 A HN 1.614 nan 8.150 nan 0.000 0.501 140 G N -1.950 106.670 108.800 -0.300 0.000 2.340 140 G HA2 0.351 4.310 3.960 -0.000 0.000 0.300 140 G HA3 0.351 4.310 3.960 -0.000 0.000 0.300 140 G C -0.689 174.046 174.900 -0.274 0.000 1.488 140 G CA -0.704 44.267 45.100 -0.216 0.000 0.878 140 G HN 0.702 nan 8.290 nan 0.000 0.618 141 W N 1.617 122.895 121.300 -0.035 0.000 3.305 141 W HA 0.357 5.017 4.660 -0.000 0.000 0.392 141 W C 1.182 177.688 176.519 -0.021 0.000 1.121 141 W CA -0.029 57.258 57.345 -0.096 0.000 1.909 141 W CB 0.662 29.952 29.460 -0.282 0.000 1.065 141 W HN 0.848 nan 8.180 nan 0.000 0.714 142 G N 1.059 109.969 108.800 0.183 0.000 2.479 142 G HA2 0.025 3.984 3.960 -0.000 0.000 0.275 142 G HA3 0.025 3.984 3.960 -0.000 0.000 0.275 142 G C 0.040 175.096 174.900 0.260 0.000 1.421 142 G CA -0.414 44.807 45.100 0.203 0.000 1.059 142 G HN 0.027 nan 8.290 nan 0.000 0.535 143 Q N -1.127 118.863 119.800 0.316 0.000 2.288 143 Q HA 0.186 4.526 4.340 -0.000 0.000 0.254 143 Q C 0.975 177.105 176.000 0.216 0.000 0.932 143 Q CA -0.052 55.924 55.803 0.288 0.000 0.902 143 Q CB 1.389 30.335 28.738 0.347 0.000 1.203 143 Q HN 0.543 nan 8.270 nan 0.000 0.415 144 T N 0.496 115.136 114.554 0.142 0.000 3.043 144 T HA 0.188 4.538 4.350 -0.000 0.000 0.263 144 T C 0.038 174.767 174.700 0.049 0.000 1.094 144 T CA 0.673 62.824 62.100 0.084 0.000 1.127 144 T CB 0.249 69.156 68.868 0.064 0.000 0.905 144 T HN 0.604 nan 8.240 nan 0.000 0.490 145 A N 1.581 124.434 122.820 0.054 0.000 2.414 145 A HA 0.734 5.054 4.320 -0.000 0.000 0.306 145 A C -2.980 174.589 177.584 -0.024 0.000 1.054 145 A CA -1.905 50.128 52.037 -0.005 0.000 0.724 145 A CB 1.303 20.304 19.000 0.001 0.000 1.267 145 A HN 0.121 nan 8.150 nan 0.000 0.418 146 P HA 0.072 nan 4.420 nan 0.000 0.261 146 P C 0.536 177.824 177.300 -0.020 0.000 1.183 146 P CA 0.450 63.390 63.100 -0.266 0.000 0.761 146 P CB 0.317 31.811 31.700 -0.342 0.000 0.785 147 L N 1.483 122.793 121.223 0.145 0.000 3.608 147 L HA -0.229 4.110 4.340 -0.000 0.000 0.422 147 L C 0.593 177.504 176.870 0.068 0.000 1.260 147 L CA 0.956 55.869 54.840 0.122 0.000 0.889 147 L CB -1.434 40.669 42.059 0.073 0.000 1.821 147 L HN 0.627 nan 8.230 nan 0.000 0.884 148 G N -0.192 108.653 108.800 0.075 0.000 2.754 148 G HA2 0.416 4.375 3.960 -0.000 0.000 0.210 148 G HA3 0.416 4.375 3.960 -0.000 0.000 0.210 148 G C 0.090 174.993 174.900 0.004 0.000 2.092 148 G CA 0.136 45.259 45.100 0.039 0.000 0.766 148 G HN 0.199 nan 8.290 nan 0.000 0.745 152 S N 0.407 116.263 115.700 0.260 0.000 2.437 152 S HA 0.233 4.703 4.470 -0.000 0.000 0.305 152 S C 0.791 175.533 174.600 0.235 0.000 1.109 152 S CA -0.487 57.856 58.200 0.238 0.000 1.099 152 S CB 0.419 63.717 63.200 0.164 0.000 1.004 152 S HN 0.594 nan 8.310 nan 0.000 0.475 153 H N 2.659 121.786 119.070 0.095 0.000 2.352 153 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 153 H C 1.239 176.630 175.328 0.105 0.000 1.097 153 H CA 1.584 57.667 56.048 0.057 0.000 1.311 153 H CB -0.250 29.537 29.762 0.041 0.000 1.377 153 H HN 0.747 nan 8.280 nan 0.000 0.504 154 T N -0.230 114.444 114.554 0.200 0.000 2.874 154 T HA 0.312 4.662 4.350 -0.000 0.000 0.281 154 T C 0.521 175.126 174.700 -0.160 0.000 0.994 154 T CA -0.944 61.126 62.100 -0.051 0.000 1.015 154 T CB 1.598 70.403 68.868 -0.106 0.000 1.028 154 T HN -0.044 nan 8.240 nan 0.000 0.523 155 L N 0.544 121.430 121.223 -0.562 0.000 2.394 155 L HA 0.353 4.693 4.340 -0.000 0.000 0.229 155 L C -0.005 176.594 176.870 -0.451 0.000 1.225 155 L CA 0.765 55.115 54.840 -0.816 0.000 0.829 155 L CB -0.363 41.248 42.059 -0.746 0.000 1.195 155 L HN 0.759 nan 8.230 nan 0.000 0.548 156 Q N 0.669 120.215 119.800 -0.424 0.000 2.536 156 Q HA 0.254 4.594 4.340 -0.000 0.000 0.231 156 Q C -1.429 174.427 176.000 -0.239 0.000 0.811 156 Q CA -0.342 55.316 55.803 -0.241 0.000 0.966 156 Q CB 1.485 30.128 28.738 -0.158 0.000 1.512 156 Q HN 0.786 nan 8.270 nan 0.000 0.456 157 E N 0.389 120.444 120.200 -0.241 0.000 2.254 157 E HA 0.859 5.209 4.350 -0.000 0.000 0.258 157 E C -0.437 175.996 176.600 -0.279 0.000 1.033 157 E CA -1.207 55.051 56.400 -0.237 0.000 0.893 157 E CB 2.227 31.802 29.700 -0.209 0.000 1.204 157 E HN 0.126 nan 8.360 nan 0.000 0.425 158 V N 0.006 119.794 119.914 -0.211 0.000 3.155 158 V HA 0.148 4.267 4.120 -0.000 0.000 0.272 158 V C -1.904 174.126 176.094 -0.108 0.000 1.639 158 V CA -1.033 61.159 62.300 -0.181 0.000 1.006 158 V CB 2.452 34.199 31.823 -0.127 0.000 1.244 158 V HN 0.607 nan 8.190 nan 0.000 0.458 159 K N 5.246 125.598 120.400 -0.081 0.000 2.274 159 K HA 0.747 5.067 4.320 -0.000 0.000 0.262 159 K C -0.730 175.847 176.600 -0.039 0.000 0.961 159 K CA -0.451 55.806 56.287 -0.049 0.000 0.833 159 K CB 2.113 34.594 32.500 -0.032 0.000 1.102 159 K HN 0.616 nan 8.250 nan 0.000 0.436 160 M N 0.571 120.150 119.600 -0.034 0.000 2.826 160 M HA 0.437 4.917 4.480 -0.000 0.000 0.288 160 M C -0.367 175.917 176.300 -0.026 0.000 1.141 160 M CA -0.825 54.458 55.300 -0.030 0.000 0.816 160 M CB 2.153 34.736 32.600 -0.028 0.000 1.704 160 M HN 0.484 nan 8.290 nan 0.000 0.497 161 T N -0.015 114.523 114.554 -0.026 0.000 3.011 161 T HA 0.278 4.628 4.350 -0.000 0.000 0.303 161 T C -0.619 174.066 174.700 -0.024 0.000 0.997 161 T CA -0.732 61.354 62.100 -0.023 0.000 1.007 161 T CB 1.401 70.256 68.868 -0.022 0.000 1.017 161 T HN 0.588 nan 8.240 nan 0.000 0.443 162 V N 5.065 124.967 119.914 -0.020 0.000 2.596 162 V HA -0.009 4.110 4.120 -0.000 0.000 0.260 162 V C 0.734 176.815 176.094 -0.022 0.000 0.968 162 V CA 0.683 62.973 62.300 -0.016 0.000 1.172 162 V CB -0.708 31.110 31.823 -0.008 0.000 1.014 162 V HN 0.786 nan 8.190 nan 0.000 0.468 163 Q N 4.154 123.933 119.800 -0.035 0.000 2.677 163 Q HA 0.186 4.526 4.340 -0.000 0.000 0.187 163 Q C 0.235 176.212 176.000 -0.038 0.000 1.146 163 Q CA 0.086 55.863 55.803 -0.043 0.000 1.224 163 Q CB 0.434 29.133 28.738 -0.065 0.000 1.268 163 Q HN 0.930 nan 8.270 nan 0.000 0.674 164 E N 0.648 120.822 120.200 -0.044 0.000 2.134 164 E HA 0.045 4.395 4.350 -0.000 0.000 0.278 164 E C 0.009 176.576 176.600 -0.055 0.000 0.959 164 E CA -0.332 56.049 56.400 -0.032 0.000 0.783 164 E CB 0.634 30.320 29.700 -0.023 0.000 1.095 164 E HN 0.342 nan 8.360 nan 0.000 0.399 165 D N 4.248 124.632 120.400 -0.027 0.000 2.248 165 D HA -0.329 4.311 4.640 -0.000 0.000 0.189 165 D C 1.577 177.824 176.300 -0.089 0.000 1.011 165 D CA 1.388 55.363 54.000 -0.042 0.000 0.868 165 D CB -0.036 40.848 40.800 0.139 0.000 0.931 165 D HN 0.567 nan 8.370 nan 0.000 0.449 166 R N 1.195 121.678 120.500 -0.028 0.000 2.153 166 R HA -0.223 4.117 4.340 -0.000 0.000 0.252 166 R C 2.130 178.392 176.300 -0.063 0.000 1.158 166 R CA 1.726 57.811 56.100 -0.025 0.000 0.975 166 R CB -0.026 30.268 30.300 -0.010 0.000 0.871 166 R HN 0.120 nan 8.270 nan 0.000 0.450 167 K N -0.886 119.459 120.400 -0.092 0.000 2.103 167 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 167 K C 2.146 178.648 176.600 -0.164 0.000 1.052 167 K CA 1.341 57.566 56.287 -0.103 0.000 0.945 167 K CB -0.091 32.353 32.500 -0.093 0.000 0.722 167 K HN 0.200 nan 8.250 nan 0.000 0.443 168 c N 1.038 119.465 118.600 -0.288 0.000 2.466 168 c HA -0.035 4.534 4.570 -0.000 0.000 0.278 168 c C 1.591 175.455 174.090 -0.376 0.000 1.288 168 c CA 0.545 56.592 56.329 -0.470 0.000 1.722 168 c CB -0.463 41.461 42.510 -0.977 0.000 2.017 168 c HN 0.476 nan 8.230 nan 0.000 0.488 169 E N 0.720 120.754 120.200 -0.277 0.000 2.401 169 E HA -0.117 4.233 4.350 -0.000 0.000 0.203 169 E C 0.914 177.520 176.600 0.009 0.000 1.229 169 E CA -0.052 56.342 56.400 -0.011 0.000 1.000 169 E CB -0.275 29.473 29.700 0.079 0.000 1.052 169 E HN 0.452 nan 8.360 nan 0.000 0.497 170 D N 0.251 120.615 120.400 -0.060 0.000 7.104 170 D HA -0.293 4.347 4.640 -0.000 0.000 0.271 170 D C 1.078 177.347 176.300 -0.052 0.000 2.027 170 D CA 1.475 55.438 54.000 -0.062 0.000 0.665 170 D CB -0.302 40.441 40.800 -0.094 0.000 0.492 170 D HN 0.348 nan 8.370 nan 0.000 1.055 171 L N 0.261 121.439 121.223 -0.076 0.000 2.650 171 L HA 0.040 4.379 4.340 -0.000 0.000 0.235 171 L C 1.796 178.727 176.870 0.101 0.000 1.149 171 L CA 0.169 54.995 54.840 -0.024 0.000 0.887 171 L CB -0.061 41.961 42.059 -0.062 0.000 1.021 171 L HN 0.132 nan 8.230 nan 0.000 0.441 172 R N -0.521 120.029 120.500 0.082 0.000 2.567 172 R HA -0.374 3.966 4.340 -0.000 0.000 0.270 172 R C 1.177 177.648 176.300 0.285 0.000 0.885 172 R CA 2.556 58.751 56.100 0.159 0.000 0.264 172 R CB -1.054 29.323 30.300 0.129 0.000 0.580 172 R HN 0.492 nan 8.270 nan 0.000 0.235 173 H N -1.739 117.458 119.070 0.211 0.000 2.649 173 H HA 0.210 4.766 4.556 -0.001 0.000 0.258 173 H C 0.446 176.065 175.328 0.485 0.000 1.165 173 H CA -0.021 56.199 56.048 0.287 0.000 1.006 173 H CB 0.634 30.531 29.762 0.226 0.000 1.743 173 H HN 0.364 nan 8.280 nan 0.000 0.609 174 Y N -1.119 119.350 120.300 0.281 0.000 2.539 174 Y HA -0.032 4.518 4.550 -0.000 0.000 0.284 174 Y C 0.629 176.736 175.900 0.347 0.000 1.134 174 Y CA -0.351 57.937 58.100 0.315 0.000 1.251 174 Y CB 0.694 39.469 38.460 0.524 0.000 1.260 174 Y HN 0.075 nan 8.280 nan 0.000 0.528 175 Y N 3.027 123.590 120.300 0.439 0.000 2.810 175 Y HA -0.037 4.513 4.550 -0.000 0.000 0.332 175 Y C -0.303 175.688 175.900 0.152 0.000 1.243 175 Y CA 0.077 58.346 58.100 0.283 0.000 1.537 175 Y CB 0.247 38.796 38.460 0.149 0.000 1.265 175 Y HN 0.054 nan 8.280 nan 0.000 0.572 176 D N 3.523 123.615 120.400 -0.513 0.000 2.502 176 D HA 0.200 4.840 4.640 -0.000 0.000 0.249 176 D C 0.295 176.172 176.300 -0.705 0.000 1.092 176 D CA -0.167 53.591 54.000 -0.404 0.000 0.839 176 D CB 1.749 42.443 40.800 -0.176 0.000 1.264 176 D HN 0.584 nan 8.370 nan 0.000 0.511 177 S N 2.044 117.497 115.700 -0.410 0.000 2.325 177 S HA -0.180 4.290 4.470 -0.000 0.000 0.213 177 S C 2.006 176.519 174.600 -0.144 0.000 1.031 177 S CA 1.609 59.668 58.200 -0.235 0.000 0.984 177 S CB -1.372 61.827 63.200 -0.001 0.000 0.939 177 S HN 0.670 nan 8.310 nan 0.000 0.438 178 T N 0.674 115.167 114.554 -0.101 0.000 2.858 178 T HA -0.162 4.188 4.350 -0.000 0.000 0.263 178 T C 1.576 176.207 174.700 -0.114 0.000 1.072 178 T CA 1.827 63.874 62.100 -0.088 0.000 1.141 178 T CB -0.771 68.051 68.868 -0.076 0.000 0.821 178 T HN 0.511 nan 8.240 nan 0.000 0.517 179 I N 0.295 120.797 120.570 -0.113 0.000 3.570 179 I HA 0.181 4.350 4.170 -0.000 0.000 0.270 179 I C 0.809 176.908 176.117 -0.030 0.000 1.162 179 I CA -0.043 61.204 61.300 -0.089 0.000 1.413 179 I CB 0.376 38.403 38.000 0.045 0.000 1.437 179 I HN 0.400 nan 8.210 nan 0.000 0.457 180 E N 3.539 123.707 120.200 -0.052 0.000 2.133 180 E HA 0.425 4.774 4.350 -0.000 0.000 0.274 180 E C -0.977 175.684 176.600 0.102 0.000 0.930 180 E CA -0.753 55.672 56.400 0.042 0.000 0.770 180 E CB 1.794 31.557 29.700 0.106 0.000 1.104 180 E HN 0.078 nan 8.360 nan 0.000 0.403 181 L N 1.258 122.578 121.223 0.162 0.000 2.439 181 L HA 0.468 4.808 4.340 -0.000 0.000 0.261 181 L C 0.024 177.051 176.870 0.262 0.000 1.153 181 L CA -0.969 53.995 54.840 0.206 0.000 0.808 181 L CB 0.457 42.575 42.059 0.099 0.000 1.126 181 L HN 0.690 nan 8.230 nan 0.000 0.460 182 c N 1.389 120.091 118.600 0.170 0.000 2.364 182 c HA 0.885 5.455 4.570 -0.000 0.000 0.356 182 c C -0.166 173.916 174.090 -0.013 0.000 1.201 182 c CA -0.213 56.117 56.329 0.001 0.000 2.227 182 c CB 0.833 43.226 42.510 -0.196 0.000 2.387 182 c HN 0.693 nan 8.230 nan 0.000 0.546 183 V N 5.702 125.592 119.914 -0.040 0.000 2.577 183 V HA 0.311 4.431 4.120 -0.000 0.000 0.294 183 V C -0.604 175.463 176.094 -0.046 0.000 1.052 183 V CA -0.456 61.825 62.300 -0.032 0.000 0.891 183 V CB 1.462 33.278 31.823 -0.011 0.000 1.017 183 V HN 0.927 nan 8.190 nan 0.000 0.436 184 D N 6.430 126.806 120.400 -0.040 0.000 2.312 184 D HA 0.274 4.914 4.640 -0.000 0.000 0.252 184 D C -1.730 174.543 176.300 -0.044 0.000 1.150 184 D CA -1.604 52.372 54.000 -0.041 0.000 0.870 184 D CB 2.749 43.530 40.800 -0.033 0.000 1.153 184 D HN 0.215 nan 8.370 nan 0.000 0.457 185 P HA -0.046 nan 4.420 nan 0.000 0.225 185 P C 0.338 177.613 177.300 -0.042 0.000 1.148 185 P CA 0.796 63.866 63.100 -0.049 0.000 0.779 185 P CB 0.354 32.023 31.700 -0.052 0.000 0.780 186 E N -0.861 119.317 120.200 -0.037 0.000 2.394 186 E HA 0.138 4.487 4.350 -0.000 0.000 0.191 186 E C 0.703 177.284 176.600 -0.032 0.000 1.044 186 E CA -0.134 56.246 56.400 -0.033 0.000 0.939 186 E CB -0.350 29.333 29.700 -0.028 0.000 1.089 186 E HN 0.291 nan 8.360 nan 0.000 0.456 187 I N -4.665 115.884 120.570 -0.035 0.000 4.092 187 I HA 0.419 4.589 4.170 -0.000 0.000 0.245 187 I C -0.767 175.326 176.117 -0.039 0.000 1.044 187 I CA -1.292 59.989 61.300 -0.033 0.000 1.433 187 I CB 0.571 38.554 38.000 -0.029 0.000 1.312 187 I HN -0.395 nan 8.210 nan 0.000 0.417 188 K N 0.651 121.027 120.400 -0.039 0.000 6.236 188 K HA -0.114 4.205 4.320 -0.000 0.000 0.607 188 K C -0.782 175.798 176.600 -0.032 0.000 1.570 188 K CA 1.032 57.297 56.287 -0.036 0.000 1.551 188 K CB -1.362 31.119 32.500 -0.033 0.000 1.812 188 K HN 1.032 nan 8.250 nan 0.000 0.338 189 T N 0.231 114.771 114.554 -0.024 0.000 3.097 189 T HA 0.369 4.719 4.350 -0.000 0.000 0.332 189 T C -0.423 174.304 174.700 0.046 0.000 1.269 189 T CA -0.073 62.028 62.100 0.001 0.000 1.076 189 T CB 1.208 70.073 68.868 -0.004 0.000 1.209 189 T HN 0.425 nan 8.240 nan 0.000 0.474 190 S N 4.059 119.796 115.700 0.062 0.000 2.572 190 S HA 0.643 5.113 4.470 -0.000 0.000 0.279 190 S C -0.423 174.312 174.600 0.225 0.000 1.341 190 S CA -0.459 57.804 58.200 0.105 0.000 1.043 190 S CB 0.412 63.653 63.200 0.068 0.000 0.887 190 S HN 0.636 nan 8.310 nan 0.000 0.516 191 F N 0.704 120.674 119.950 0.033 0.000 2.814 191 F HA 0.582 5.109 4.527 -0.000 0.000 0.353 191 F C -0.697 175.151 175.800 0.081 0.000 1.177 191 F CA -1.718 56.312 58.000 0.050 0.000 1.036 191 F CB 0.620 39.649 39.000 0.048 0.000 1.455 191 F HN 0.376 nan 8.300 nan 0.000 0.520 192 K N 1.270 121.133 120.400 -0.894 0.000 2.543 192 K HA 0.356 4.676 4.320 -0.000 0.000 0.279 192 K C 0.602 177.152 176.600 -0.083 0.000 1.001 192 K CA 0.899 56.859 56.287 -0.544 0.000 1.088 192 K CB -0.943 31.111 32.500 -0.743 0.000 0.863 192 K HN 0.958 nan 8.250 nan 0.000 0.488 193 G N 2.169 110.952 108.800 -0.029 0.000 2.141 193 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.231 193 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.231 193 G C 0.298 175.242 174.900 0.074 0.000 0.984 193 G CA 0.238 45.339 45.100 0.003 0.000 0.660 193 G HN 0.585 nan 8.290 nan 0.000 0.525 194 D N -0.168 120.271 120.400 0.066 0.000 2.457 194 D HA 0.151 4.791 4.640 -0.000 0.000 0.254 194 D C 1.568 177.917 176.300 0.081 0.000 1.097 194 D CA 0.843 54.897 54.000 0.090 0.000 0.870 194 D CB 0.135 40.987 40.800 0.087 0.000 1.253 194 D HN 0.570 nan 8.370 nan 0.000 0.500 195 S N -0.332 115.408 115.700 0.066 0.000 2.558 195 S HA 0.347 4.817 4.470 -0.000 0.000 0.291 195 S C 1.471 176.075 174.600 0.006 0.000 1.306 195 S CA 0.488 58.723 58.200 0.059 0.000 1.056 195 S CB 1.276 64.564 63.200 0.147 0.000 0.836 195 S HN 0.411 nan 8.310 nan 0.000 0.504 196 G N 1.666 110.459 108.800 -0.012 0.000 2.254 196 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.225 196 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.225 196 G C 0.514 175.504 174.900 0.150 0.000 1.003 196 G CA 0.007 45.103 45.100 -0.007 0.000 0.622 196 G HN 1.350 nan 8.290 nan 0.000 0.507 197 G N 1.055 109.954 108.800 0.165 0.000 2.683 197 G HA2 0.552 4.511 3.960 -0.000 0.000 0.260 197 G HA3 0.552 4.511 3.960 -0.000 0.000 0.260 197 G C -2.091 172.936 174.900 0.212 0.000 1.238 197 G CA 0.022 45.256 45.100 0.225 0.000 0.934 197 G HN 0.432 nan 8.290 nan 0.000 0.534 198 P HA 0.323 nan 4.420 nan 0.000 0.287 198 P C -0.914 176.257 177.300 -0.216 0.000 1.279 198 P CA -0.841 62.029 63.100 -0.384 0.000 0.867 198 P CB 1.888 32.924 31.700 -1.107 0.000 1.127 199 L N 3.500 124.588 121.223 -0.224 0.000 2.426 199 L HA 0.326 4.666 4.340 -0.000 0.000 0.255 199 L C -0.555 176.214 176.870 -0.169 0.000 1.080 199 L CA -0.857 53.907 54.840 -0.127 0.000 0.960 199 L CB -0.020 42.003 42.059 -0.060 0.000 1.326 199 L HN 0.112 nan 8.230 nan 0.000 0.441 200 V N 4.804 124.611 119.914 -0.179 0.000 2.572 200 V HA 0.386 4.506 4.120 -0.000 0.000 0.291 200 V C -0.455 175.577 176.094 -0.104 0.000 1.039 200 V CA 0.078 62.269 62.300 -0.183 0.000 1.055 200 V CB 0.730 32.446 31.823 -0.178 0.000 0.969 200 V HN 0.894 nan 8.190 nan 0.000 0.482 201 c N 6.559 125.100 118.600 -0.098 0.000 2.522 201 c HA 0.543 5.112 4.570 -0.000 0.000 0.344 201 c C 0.065 174.123 174.090 -0.053 0.000 1.104 201 c CA -0.993 55.300 56.329 -0.060 0.000 1.317 201 c CB 0.184 42.664 42.510 -0.049 0.000 1.896 201 c HN 1.041 nan 8.230 nan 0.000 0.443 202 N N 2.005 120.683 118.700 -0.037 0.000 2.756 202 N HA -0.164 4.576 4.740 -0.000 0.000 0.248 202 N C -0.127 175.362 175.510 -0.036 0.000 1.062 202 N CA 1.630 54.663 53.050 -0.028 0.000 0.696 202 N CB -0.933 37.539 38.487 -0.024 0.000 0.946 202 N HN 0.970 nan 8.380 nan 0.000 0.548 209 A N 3.509 126.189 122.820 -0.233 0.000 3.132 209 A HA 0.013 4.333 4.320 -0.000 0.000 0.288 209 A C 1.148 178.655 177.584 -0.129 0.000 1.959 209 A CA 0.515 52.379 52.037 -0.288 0.000 1.374 209 A CB -0.284 18.581 19.000 -0.226 0.000 0.918 209 A HN 0.763 nan 8.150 nan 0.000 0.594 210 Q N 0.502 120.228 119.800 -0.123 0.000 2.466 210 Q HA 0.230 4.569 4.340 -0.000 0.000 0.210 210 Q C 0.742 176.729 176.000 -0.022 0.000 0.961 210 Q CA 0.988 56.758 55.803 -0.055 0.000 0.953 210 Q CB -0.018 28.688 28.738 -0.053 0.000 1.011 210 Q HN 1.104 nan 8.270 nan 0.000 0.516 211 G N -0.012 108.773 108.800 -0.025 0.000 2.368 211 G HA2 0.144 4.104 3.960 -0.000 0.000 0.303 211 G HA3 0.144 4.104 3.960 -0.000 0.000 0.303 211 G C -1.813 173.113 174.900 0.043 0.000 1.590 211 G CA -0.830 44.297 45.100 0.045 0.000 0.938 211 G HN 0.126 nan 8.290 nan 0.000 0.675 212 I N 1.480 122.132 120.570 0.137 0.000 2.404 212 I HA 0.639 4.808 4.170 -0.000 0.000 0.293 212 I C 0.215 176.403 176.117 0.118 0.000 0.992 212 I CA -1.114 60.284 61.300 0.164 0.000 1.149 212 I CB 1.618 39.774 38.000 0.259 0.000 1.315 212 I HN 0.400 nan 8.210 nan 0.000 0.446 213 V N 7.457 127.428 119.914 0.094 0.000 2.557 213 V HA -0.017 4.103 4.120 -0.000 0.000 0.301 213 V C 0.832 176.989 176.094 0.104 0.000 1.026 213 V CA 0.570 62.922 62.300 0.086 0.000 1.137 213 V CB 0.555 32.419 31.823 0.069 0.000 0.917 213 V HN 0.961 nan 8.190 nan 0.000 0.484 214 S N 3.500 119.287 115.700 0.144 0.000 2.696 214 S HA 0.363 4.833 4.470 -0.000 0.000 0.172 214 S C -0.085 174.635 174.600 0.200 0.000 0.767 214 S CA 0.454 58.775 58.200 0.202 0.000 0.856 214 S CB 0.333 63.728 63.200 0.325 0.000 0.782 214 S HN 0.843 nan 8.310 nan 0.000 0.582 215 Y N -1.360 118.892 120.300 -0.080 0.000 2.829 215 Y HA 0.815 5.364 4.550 -0.000 0.000 0.322 215 Y C -0.321 175.592 175.900 0.021 0.000 1.357 215 Y CA -1.047 56.988 58.100 -0.108 0.000 1.081 215 Y CB 0.698 39.004 38.460 -0.257 0.000 1.339 215 Y HN 0.586 nan 8.280 nan 0.000 0.469 216 G N 0.151 108.888 108.800 -0.104 0.000 2.355 216 G HA2 0.385 4.345 3.960 -0.000 0.000 0.296 216 G HA3 0.385 4.345 3.960 -0.000 0.000 0.296 216 G C -1.806 173.102 174.900 0.014 0.000 1.507 216 G CA -1.468 43.528 45.100 -0.173 0.000 0.823 216 G HN 0.770 nan 8.290 nan 0.000 0.569 217 R N -0.292 120.206 120.500 -0.003 0.000 2.474 217 R HA -0.153 4.187 4.340 -0.000 0.000 0.275 217 R C 1.102 177.495 176.300 0.155 0.000 0.945 217 R CA 1.137 57.267 56.100 0.051 0.000 1.115 217 R CB 0.224 30.534 30.300 0.018 0.000 0.874 217 R HN 0.760 nan 8.270 nan 0.000 0.421 218 N N 1.349 120.146 118.700 0.163 0.000 2.421 218 N HA -0.097 4.642 4.740 -0.000 0.000 0.201 218 N C 0.247 175.950 175.510 0.320 0.000 1.198 218 N CA 0.070 53.278 53.050 0.264 0.000 0.838 218 N CB 0.132 38.715 38.487 0.159 0.000 1.011 218 N HN 0.564 nan 8.380 nan 0.000 0.463 219 N N 0.021 118.832 118.700 0.185 0.000 2.251 219 N HA 0.170 4.910 4.740 -0.000 0.000 0.217 219 N C 0.655 176.082 175.510 -0.139 0.000 1.124 219 N CA 0.255 53.332 53.050 0.045 0.000 0.843 219 N CB -0.273 38.219 38.487 0.008 0.000 1.024 219 N HN 0.290 nan 8.380 nan 0.000 0.501 225 P HA 0.473 nan 4.420 nan 0.000 0.302 225 P C -0.917 176.317 177.300 -0.108 0.000 1.307 225 P CA -0.301 62.738 63.100 -0.101 0.000 0.754 225 P CB 0.704 32.318 31.700 -0.143 0.000 1.298 226 R N -1.027 119.407 120.500 -0.109 0.000 2.695 226 R HA 0.496 4.835 4.340 -0.000 0.000 0.288 226 R C -0.668 175.576 176.300 -0.092 0.000 1.344 226 R CA -0.685 55.346 56.100 -0.114 0.000 1.005 226 R CB 1.127 31.408 30.300 -0.032 0.000 1.233 226 R HN 0.617 nan 8.270 nan 0.000 0.442 227 A N 1.811 124.532 122.820 -0.164 0.000 2.584 227 A HA 0.111 4.431 4.320 -0.000 0.000 0.239 227 A C 0.078 177.747 177.584 0.141 0.000 1.043 227 A CA 0.365 52.447 52.037 0.075 0.000 0.756 227 A CB -0.006 19.114 19.000 0.201 0.000 0.963 227 A HN 0.777 nan 8.150 nan 0.000 0.511 228 C N 2.720 122.125 119.300 0.175 0.000 2.322 228 C HA 0.461 4.921 4.460 -0.000 0.000 0.324 228 C C 0.968 176.059 174.990 0.168 0.000 1.249 228 C CA -0.367 58.739 59.018 0.146 0.000 1.453 228 C CB 0.470 28.265 27.740 0.091 0.000 2.145 228 C HN 0.977 nan 8.230 nan 0.000 0.466 229 T N 3.335 118.002 114.554 0.187 0.000 2.939 229 T HA -0.021 4.329 4.350 -0.000 0.000 0.312 229 T C 0.292 175.112 174.700 0.200 0.000 1.064 229 T CA 0.747 62.981 62.100 0.223 0.000 1.136 229 T CB 0.141 69.149 68.868 0.234 0.000 1.035 229 T HN 0.551 nan 8.240 nan 0.000 0.538 230 K N 3.721 124.227 120.400 0.176 0.000 2.250 230 K HA 0.241 4.561 4.320 -0.000 0.000 0.280 230 K C 1.262 177.904 176.600 0.069 0.000 1.098 230 K CA -0.472 55.852 56.287 0.061 0.000 0.916 230 K CB 0.782 33.246 32.500 -0.060 0.000 1.209 230 K HN 0.311 nan 8.250 nan 0.000 0.461 231 V N 1.644 121.646 119.914 0.147 0.000 2.282 231 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 231 V C 2.182 178.328 176.094 0.086 0.000 1.057 231 V CA 1.927 64.347 62.300 0.201 0.000 1.032 231 V CB -0.359 31.570 31.823 0.176 0.000 0.645 231 V HN 0.819 nan 8.190 nan 0.000 0.447 232 S N -0.458 115.247 115.700 0.009 0.000 2.390 232 S HA -0.315 4.155 4.470 -0.000 0.000 0.234 232 S C 2.275 176.816 174.600 -0.099 0.000 1.063 232 S CA 2.256 60.437 58.200 -0.032 0.000 1.108 232 S CB -0.413 62.758 63.200 -0.048 0.000 0.975 232 S HN 0.661 nan 8.310 nan 0.000 0.442 233 S N 0.403 115.938 115.700 -0.274 0.000 2.351 233 S HA -0.075 4.395 4.470 -0.000 0.000 0.220 233 S C 1.264 175.616 174.600 -0.414 0.000 1.035 233 S CA 1.589 59.495 58.200 -0.490 0.000 1.031 233 S CB -0.468 62.166 63.200 -0.943 0.000 0.928 233 S HN 0.626 nan 8.310 nan 0.000 0.433 234 F N 1.023 121.007 119.950 0.055 0.000 2.725 234 F HA 0.202 4.728 4.527 -0.000 0.000 0.303 234 F C 1.632 177.563 175.800 0.218 0.000 1.167 234 F CA -0.349 57.732 58.000 0.136 0.000 1.403 234 F CB -0.633 38.427 39.000 0.101 0.000 1.077 234 F HN -0.041 nan 8.300 nan 0.000 0.537 235 V N -0.031 120.020 119.914 0.227 0.000 2.332 235 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 235 V C 2.559 178.765 176.094 0.187 0.000 1.055 235 V CA 2.322 64.727 62.300 0.175 0.000 1.038 235 V CB -0.683 31.202 31.823 0.104 0.000 0.651 235 V HN 0.447 nan 8.190 nan 0.000 0.450 236 H N -1.525 117.625 119.070 0.135 0.000 2.290 236 H HA -0.283 4.273 4.556 -0.001 0.000 0.298 236 H C 1.920 177.360 175.328 0.187 0.000 1.087 236 H CA 2.713 58.840 56.048 0.130 0.000 1.291 236 H CB -0.324 29.514 29.762 0.127 0.000 1.369 236 H HN 0.542 nan 8.280 nan 0.000 0.492 237 W N 1.026 122.445 121.300 0.198 0.000 2.333 237 W HA -0.227 4.432 4.660 -0.001 0.000 0.316 237 W C 1.961 178.498 176.519 0.031 0.000 1.215 237 W CA 1.621 59.054 57.345 0.145 0.000 1.278 237 W CB -0.695 28.915 29.460 0.251 0.000 1.154 237 W HN 0.228 nan 8.180 nan 0.000 0.486 238 I N 1.314 121.843 120.570 -0.069 0.000 2.236 238 I HA -0.352 3.818 4.170 -0.000 0.000 0.249 238 I C 2.168 178.065 176.117 -0.367 0.000 1.102 238 I CA 1.827 62.909 61.300 -0.364 0.000 1.365 238 I CB -1.641 36.290 38.000 -0.114 0.000 1.051 238 I HN 0.175 nan 8.210 nan 0.000 0.420 239 K N 0.142 120.414 120.400 -0.214 0.000 2.116 239 K HA -0.159 4.161 4.320 -0.000 0.000 0.203 239 K C 2.118 178.578 176.600 -0.234 0.000 1.052 239 K CA 0.820 56.983 56.287 -0.207 0.000 0.952 239 K CB 0.012 32.415 32.500 -0.162 0.000 0.729 239 K HN 0.106 nan 8.250 nan 0.000 0.446 240 K N 0.911 121.173 120.400 -0.231 0.000 1.984 240 K HA -0.071 4.249 4.320 -0.000 0.000 0.209 240 K C 2.013 178.495 176.600 -0.196 0.000 1.046 240 K CA 1.827 58.018 56.287 -0.160 0.000 0.934 240 K CB -0.352 32.131 32.500 -0.029 0.000 0.717 240 K HN -0.064 nan 8.250 nan 0.000 0.438 241 T N 0.873 115.211 114.554 -0.359 0.000 2.822 241 T HA -0.196 4.154 4.350 -0.000 0.000 0.270 241 T C 1.608 176.035 174.700 -0.456 0.000 1.064 241 T CA 1.600 63.444 62.100 -0.427 0.000 1.131 241 T CB -0.229 68.154 68.868 -0.809 0.000 0.858 241 T HN 0.211 nan 8.240 nan 0.000 0.483 242 M N 0.865 120.153 119.600 -0.520 0.000 2.530 242 M HA -0.014 4.466 4.480 -0.000 0.000 0.261 242 M C 1.448 177.641 176.300 -0.177 0.000 1.067 242 M CA 1.087 56.065 55.300 -0.537 0.000 1.071 242 M CB -0.112 32.258 32.600 -0.382 0.000 1.405 242 M HN -0.172 nan 8.290 nan 0.000 0.478 243 K N 0.112 120.446 120.400 -0.109 0.000 2.706 243 K HA 0.037 4.357 4.320 -0.000 0.000 0.217 243 K C 0.536 177.184 176.600 0.081 0.000 1.019 243 K CA 0.340 56.633 56.287 0.011 0.000 1.181 243 K CB -0.382 32.129 32.500 0.018 0.000 0.940 243 K HN 0.327 nan 8.250 nan 0.000 0.491 244 R N -2.524 118.012 120.500 0.060 0.000 4.108 244 R HA -0.289 4.051 4.340 -0.000 0.000 0.432 244 R C -0.424 175.864 176.300 -0.021 0.000 0.892 244 R CA 2.155 58.317 56.100 0.104 0.000 1.711 244 R CB -1.299 29.106 30.300 0.175 0.000 2.361 244 R HN 0.365 nan 8.270 nan 0.000 0.497 245 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 245 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 245 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 245 Y CB 0.000 38.468 38.460 0.013 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758