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 1t60_1_C DATA FIRST_RESID 3 DATA SEQUENCE IGYLLVKHSQ TDQEPMcPVG MNKLWSGYSL LYFEGQEKAH NQDLGLAGSc DATA SEQUENCE LARFSTMPFL YcNPGDVcYY ASRNDKSYWL STTAPLPMMP VAEEDIRPYI DATA SEQUENCE SRcSVcEAPA VAIAVHSQDV SIPHcPAGWR SLWIGYSFLM HTAAGDEGGG DATA SEQUENCE QSLVSPGScL EDFRATPFIE cNGARGTcHY YANKYSFWLT TIPEQSFQGT DATA SEQUENCE PSADTLKAGL IRTHISRcQV cMK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.157 176.117 0.067 0.000 1.063 3 I CA 0.000 61.329 61.300 0.048 0.000 1.566 3 I CB 0.000 38.033 38.000 0.055 0.000 1.214 4 G N 2.361 111.206 108.800 0.075 0.000 2.171 4 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.238 4 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.238 4 G C -0.090 174.860 174.900 0.083 0.000 1.039 4 G CA 0.345 45.485 45.100 0.068 0.000 0.759 4 G HN 0.822 nan 8.290 nan 0.000 0.501 5 Y N 0.451 120.758 120.300 0.012 0.000 2.497 5 Y HA 0.510 5.059 4.550 -0.001 0.000 0.334 5 Y C 0.636 176.544 175.900 0.012 0.000 1.199 5 Y CA -0.410 57.701 58.100 0.018 0.000 1.425 5 Y CB 0.419 38.890 38.460 0.018 0.000 1.291 5 Y HN 0.211 nan 8.280 nan 0.000 0.562 6 L N 8.236 128.945 121.223 -0.856 0.000 2.260 6 L HA 0.269 4.608 4.340 -0.001 0.000 0.289 6 L C -0.778 175.588 176.870 -0.839 0.000 1.057 6 L CA -0.760 53.696 54.840 -0.641 0.000 0.811 6 L CB 0.818 42.630 42.059 -0.412 0.000 1.184 6 L HN 0.591 nan 8.230 nan 0.000 0.429 7 L N 5.456 126.505 121.223 -0.291 0.000 2.264 7 L HA 0.488 4.827 4.340 -0.001 0.000 0.289 7 L C -0.420 176.424 176.870 -0.044 0.000 1.044 7 L CA -0.036 54.822 54.840 0.030 0.000 0.807 7 L CB 1.506 43.707 42.059 0.235 0.000 1.192 7 L HN 0.242 nan 8.230 nan 0.000 0.425 8 V N 5.421 125.342 119.914 0.012 0.000 2.435 8 V HA 0.534 4.653 4.120 -0.001 0.000 0.290 8 V C -0.190 175.867 176.094 -0.062 0.000 1.030 8 V CA -0.777 61.464 62.300 -0.099 0.000 0.881 8 V CB 1.564 33.327 31.823 -0.100 0.000 0.983 8 V HN 0.702 nan 8.190 nan 0.000 0.445 9 K N 3.524 123.765 120.400 -0.264 0.000 2.378 9 K HA 0.581 4.900 4.320 -0.001 0.000 0.252 9 K C -1.272 175.053 176.600 -0.458 0.000 0.931 9 K CA -0.834 55.257 56.287 -0.327 0.000 0.794 9 K CB 1.913 34.236 32.500 -0.294 0.000 1.181 9 K HN 0.700 nan 8.250 nan 0.000 0.425 10 H N 1.286 120.286 119.070 -0.117 0.000 2.551 10 H HA 0.061 4.616 4.556 -0.002 0.000 0.321 10 H C 0.882 176.154 175.328 -0.095 0.000 1.028 10 H CA -0.266 55.752 56.048 -0.051 0.000 1.215 10 H CB 1.972 31.749 29.762 0.026 0.000 1.414 10 H HN 0.804 nan 8.280 nan 0.000 0.480 11 S N 2.402 118.107 115.700 0.008 0.000 2.402 11 S HA -0.164 4.305 4.470 -0.001 0.000 0.229 11 S C 0.838 175.442 174.600 0.007 0.000 1.021 11 S CA 0.790 58.972 58.200 -0.029 0.000 0.974 11 S CB 0.064 63.242 63.200 -0.038 0.000 0.800 11 S HN 0.786 nan 8.310 nan 0.000 0.484 12 Q N 0.782 120.618 119.800 0.059 0.000 2.489 12 Q HA -0.153 4.186 4.340 -0.001 0.000 0.259 12 Q C 0.007 176.026 176.000 0.032 0.000 0.934 12 Q CA 1.027 56.866 55.803 0.059 0.000 1.131 12 Q CB -2.483 26.280 28.738 0.043 0.000 1.472 12 Q HN 0.941 nan 8.270 nan 0.000 0.560 13 T N -4.106 110.459 114.554 0.018 0.000 2.838 13 T HA 0.395 4.744 4.350 -0.001 0.000 0.292 13 T C 0.335 175.028 174.700 -0.011 0.000 1.113 13 T CA -0.305 61.790 62.100 -0.008 0.000 1.008 13 T CB 1.498 70.352 68.868 -0.024 0.000 1.259 13 T HN 0.091 nan 8.240 nan 0.000 0.520 14 D N -0.579 119.801 120.400 -0.033 0.000 2.324 14 D HA 0.108 4.747 4.640 -0.001 0.000 0.235 14 D C 0.143 176.415 176.300 -0.046 0.000 1.095 14 D CA 0.016 53.994 54.000 -0.037 0.000 0.871 14 D CB 0.098 40.866 40.800 -0.054 0.000 0.906 14 D HN 0.346 nan 8.370 nan 0.000 0.522 15 Q N 0.651 120.424 119.800 -0.046 0.000 2.309 15 Q HA 0.327 4.666 4.340 -0.001 0.000 0.264 15 Q C -0.794 175.169 176.000 -0.061 0.000 1.008 15 Q CA -0.575 55.198 55.803 -0.050 0.000 0.853 15 Q CB 1.934 30.647 28.738 -0.042 0.000 1.314 15 Q HN 0.098 nan 8.270 nan 0.000 0.448 16 E N 3.835 123.993 120.200 -0.070 0.000 2.376 16 E HA 0.124 4.473 4.350 -0.001 0.000 0.266 16 E C -2.010 174.547 176.600 -0.072 0.000 1.009 16 E CA -1.393 54.959 56.400 -0.080 0.000 0.902 16 E CB 0.324 29.980 29.700 -0.075 0.000 0.972 16 E HN 0.362 nan 8.360 nan 0.000 0.439 17 P HA 0.005 nan 4.420 nan 0.000 0.279 17 P C -0.764 176.486 177.300 -0.083 0.000 1.239 17 P CA -0.221 62.823 63.100 -0.094 0.000 0.789 17 P CB 0.822 32.443 31.700 -0.132 0.000 0.933 18 M N 2.713 122.274 119.600 -0.064 0.000 2.235 18 M HA 0.198 4.677 4.480 -0.001 0.000 0.351 18 M C -0.511 175.764 176.300 -0.043 0.000 1.178 18 M CA -0.248 55.025 55.300 -0.046 0.000 1.143 18 M CB 0.500 33.083 32.600 -0.028 0.000 1.530 18 M HN 0.339 nan 8.290 nan 0.000 0.461 19 c N 5.715 124.294 118.600 -0.034 0.000 2.657 19 c HA 0.384 4.953 4.570 -0.001 0.000 0.404 19 c C -1.907 172.189 174.090 0.009 0.000 1.291 19 c CA -0.626 55.692 56.329 -0.019 0.000 2.218 19 c CB -0.100 42.395 42.510 -0.025 0.000 2.687 19 c HN 0.627 nan 8.230 nan 0.000 0.634 20 P HA 0.050 nan 4.420 nan 0.000 0.267 20 P C -0.317 177.002 177.300 0.032 0.000 1.200 20 P CA 0.006 63.136 63.100 0.050 0.000 0.772 20 P CB 0.325 32.075 31.700 0.084 0.000 0.855 21 V N 3.616 123.547 119.914 0.027 0.000 2.509 21 V HA 0.230 4.349 4.120 -0.001 0.000 0.297 21 V C 1.356 177.461 176.094 0.018 0.000 1.014 21 V CA 2.168 64.479 62.300 0.019 0.000 1.127 21 V CB -0.696 31.137 31.823 0.016 0.000 0.925 21 V HN 0.980 nan 8.190 nan 0.000 0.480 22 G N 5.201 114.010 108.800 0.015 0.000 2.195 22 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.224 22 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.224 22 G C 0.051 174.960 174.900 0.016 0.000 0.990 22 G CA 0.188 45.296 45.100 0.013 0.000 0.639 22 G HN 0.728 nan 8.290 nan 0.000 0.514 23 M N 2.728 122.339 119.600 0.019 0.000 2.072 23 M HA 0.309 4.788 4.480 -0.001 0.000 0.331 23 M C -0.171 176.133 176.300 0.007 0.000 1.004 23 M CA -0.792 54.520 55.300 0.019 0.000 0.952 23 M CB 1.114 33.732 32.600 0.030 0.000 1.511 23 M HN 0.366 nan 8.290 nan 0.000 0.422 24 N N 3.517 122.221 118.700 0.007 0.000 2.497 24 N HA 0.127 4.867 4.740 -0.001 0.000 0.271 24 N C -0.829 174.676 175.510 -0.009 0.000 1.142 24 N CA -0.305 52.748 53.050 0.005 0.000 0.965 24 N CB 1.195 39.691 38.487 0.014 0.000 1.077 24 N HN 0.583 nan 8.380 nan 0.000 0.462 25 K N 2.482 122.875 120.400 -0.011 0.000 2.339 25 K HA 0.124 4.443 4.320 -0.001 0.000 0.286 25 K C 0.900 177.504 176.600 0.007 0.000 1.050 25 K CA -0.376 55.892 56.287 -0.033 0.000 0.956 25 K CB 0.603 33.086 32.500 -0.029 0.000 0.990 25 K HN 0.567 nan 8.250 nan 0.000 0.475 26 L N 3.655 124.866 121.223 -0.019 0.000 2.249 26 L HA 0.149 4.488 4.340 -0.001 0.000 0.207 26 L C 0.122 177.197 176.870 0.342 0.000 1.090 26 L CA 0.155 55.077 54.840 0.136 0.000 0.802 26 L CB -0.173 41.966 42.059 0.133 0.000 0.947 26 L HN 0.801 nan 8.230 nan 0.000 0.453 27 W N -3.267 118.036 121.300 0.004 0.000 3.138 27 W HA 0.503 5.163 4.660 -0.001 0.000 0.332 27 W C -1.587 174.928 176.519 -0.006 0.000 1.090 27 W CA -0.920 56.430 57.345 0.007 0.000 1.091 27 W CB 0.267 29.742 29.460 0.026 0.000 1.445 27 W HN -0.453 nan 8.180 nan 0.000 0.559 28 S N 0.508 116.359 115.700 0.252 0.000 2.600 28 S HA 0.959 5.428 4.470 -0.001 0.000 0.300 28 S C -0.092 174.654 174.600 0.244 0.000 1.087 28 S CA 0.011 58.264 58.200 0.088 0.000 0.965 28 S CB 1.703 64.904 63.200 0.002 0.000 1.089 28 S HN 1.254 nan 8.310 nan 0.000 0.496 29 G N 0.307 109.158 108.800 0.085 0.000 2.604 29 G HA2 0.527 4.486 3.960 -0.001 0.000 0.242 29 G HA3 0.527 4.486 3.960 -0.001 0.000 0.242 29 G C -2.284 172.513 174.900 -0.171 0.000 1.208 29 G CA -0.475 44.681 45.100 0.092 0.000 0.912 29 G HN 0.513 nan 8.290 nan 0.000 0.502 30 Y N 0.632 121.148 120.300 0.361 0.000 2.377 30 Y HA 0.569 5.118 4.550 -0.002 0.000 0.339 30 Y C 0.580 176.835 175.900 0.591 0.000 1.011 30 Y CA -0.647 57.691 58.100 0.396 0.000 1.093 30 Y CB 2.382 41.034 38.460 0.319 0.000 1.201 30 Y HN 0.270 nan 8.280 nan 0.000 0.455 31 S N 3.991 120.092 115.700 0.669 0.000 2.465 31 S HA 0.122 4.591 4.470 -0.001 0.000 0.307 31 S C -0.483 174.484 174.600 0.611 0.000 1.187 31 S CA -0.299 58.256 58.200 0.592 0.000 1.141 31 S CB -0.476 62.972 63.200 0.413 0.000 1.108 31 S HN 0.433 nan 8.310 nan 0.000 0.525 32 L N 5.303 126.749 121.223 0.371 0.000 2.265 32 L HA 0.420 4.759 4.340 -0.001 0.000 0.288 32 L C 0.453 177.222 176.870 -0.168 0.000 1.058 32 L CA -0.063 54.707 54.840 -0.117 0.000 0.809 32 L CB 0.872 42.758 42.059 -0.288 0.000 1.179 32 L HN 0.515 nan 8.230 nan 0.000 0.429 33 L N 5.883 126.979 121.223 -0.212 0.000 2.185 33 L HA 0.341 4.680 4.340 -0.001 0.000 0.198 33 L C -0.511 176.330 176.870 -0.048 0.000 1.079 33 L CA 0.978 55.752 54.840 -0.110 0.000 0.780 33 L CB -0.128 41.882 42.059 -0.082 0.000 0.955 33 L HN 0.779 nan 8.230 nan 0.000 0.462 34 Y N -4.496 115.613 120.300 -0.318 0.000 2.662 34 Y HA 0.567 5.116 4.550 -0.001 0.000 0.334 34 Y C -1.466 174.394 175.900 -0.068 0.000 1.185 34 Y CA -2.370 55.550 58.100 -0.300 0.000 1.074 34 Y CB -0.073 38.278 38.460 -0.182 0.000 1.330 34 Y HN -0.174 nan 8.280 nan 0.000 0.458 35 F N 1.302 121.270 119.950 0.029 0.000 2.432 35 F HA 0.624 5.151 4.527 -0.001 0.000 0.329 35 F C -0.049 175.815 175.800 0.106 0.000 1.076 35 F CA -1.404 56.594 58.000 -0.004 0.000 1.018 35 F CB 2.011 40.843 39.000 -0.281 0.000 1.201 35 F HN 0.678 nan 8.300 nan 0.000 0.489 36 E N 0.610 121.033 120.200 0.371 0.000 2.220 36 E HA 0.575 4.924 4.350 -0.001 0.000 0.256 36 E C -0.839 175.912 176.600 0.251 0.000 0.881 36 E CA -0.416 56.168 56.400 0.307 0.000 0.766 36 E CB 1.239 31.154 29.700 0.358 0.000 1.187 36 E HN 0.811 nan 8.360 nan 0.000 0.419 37 G N 3.109 111.975 108.800 0.110 0.000 2.544 37 G HA2 0.252 4.211 3.960 -0.001 0.000 0.313 37 G HA3 0.252 4.211 3.960 -0.001 0.000 0.313 37 G C -0.341 174.555 174.900 -0.007 0.000 1.316 37 G CA -0.367 44.773 45.100 0.067 0.000 0.944 37 G HN 0.485 nan 8.290 nan 0.000 0.489 38 Q N 0.641 120.416 119.800 -0.043 0.000 2.475 38 Q HA -0.178 4.162 4.340 -0.001 0.000 0.280 38 Q C 0.407 176.397 176.000 -0.016 0.000 1.234 38 Q CA 1.226 56.985 55.803 -0.072 0.000 0.873 38 Q CB -1.270 27.395 28.738 -0.123 0.000 1.256 38 Q HN 1.070 nan 8.270 nan 0.000 0.475 39 E N -1.459 118.758 120.200 0.028 0.000 2.440 39 E HA -0.229 4.120 4.350 -0.001 0.000 0.246 39 E C -0.247 176.388 176.600 0.058 0.000 1.165 39 E CA 1.752 58.187 56.400 0.058 0.000 0.726 39 E CB -0.607 29.114 29.700 0.035 0.000 1.271 39 E HN 0.423 nan 8.360 nan 0.000 0.397 40 K N -0.143 120.295 120.400 0.063 0.000 2.463 40 K HA 0.722 5.041 4.320 -0.001 0.000 0.255 40 K C -0.762 175.899 176.600 0.102 0.000 0.942 40 K CA -0.183 56.133 56.287 0.049 0.000 0.814 40 K CB 1.400 33.905 32.500 0.009 0.000 1.122 40 K HN 0.101 nan 8.250 nan 0.000 0.425 41 A N 3.236 126.118 122.820 0.103 0.000 2.388 41 A HA 0.392 4.711 4.320 -0.001 0.000 0.257 41 A C -1.046 176.617 177.584 0.131 0.000 1.095 41 A CA -0.067 52.077 52.037 0.178 0.000 0.791 41 A CB 0.115 19.107 19.000 -0.014 0.000 1.029 41 A HN 0.834 nan 8.150 nan 0.000 0.489 42 H N 2.114 121.235 119.070 0.085 0.000 3.013 42 H HA 0.351 4.906 4.556 -0.002 0.000 0.326 42 H C -0.625 174.685 175.328 -0.030 0.000 0.973 42 H CA -0.622 55.418 56.048 -0.014 0.000 1.369 42 H CB 0.384 30.133 29.762 -0.021 0.000 1.598 42 H HN 0.745 nan 8.280 nan 0.000 0.518 43 N N 3.329 121.707 118.700 -0.536 0.000 2.476 43 N HA 0.200 4.939 4.740 -0.001 0.000 0.275 43 N C -0.675 174.503 175.510 -0.554 0.000 1.190 43 N CA -0.689 52.099 53.050 -0.437 0.000 0.977 43 N CB 1.302 39.603 38.487 -0.310 0.000 1.200 43 N HN 0.552 nan 8.380 nan 0.000 0.515 44 Q N 0.908 120.504 119.800 -0.340 0.000 2.333 44 Q HA 0.179 4.518 4.340 -0.001 0.000 0.267 44 Q C -1.021 174.910 176.000 -0.116 0.000 1.012 44 Q CA -0.547 55.117 55.803 -0.231 0.000 0.824 44 Q CB 1.843 30.458 28.738 -0.204 0.000 1.290 44 Q HN 0.507 nan 8.270 nan 0.000 0.449 45 D N 2.768 123.133 120.400 -0.059 0.000 2.401 45 D HA 0.010 4.649 4.640 -0.001 0.000 0.254 45 D C 0.885 177.225 176.300 0.067 0.000 1.192 45 D CA 0.091 54.089 54.000 -0.005 0.000 0.885 45 D CB 0.875 41.684 40.800 0.016 0.000 1.147 45 D HN 0.544 nan 8.370 nan 0.000 0.478 46 L N 3.252 124.529 121.223 0.091 0.000 2.450 46 L HA -0.052 4.287 4.340 -0.001 0.000 0.224 46 L C 2.099 179.168 176.870 0.332 0.000 1.149 46 L CA 0.940 55.894 54.840 0.189 0.000 0.816 46 L CB -0.029 42.099 42.059 0.115 0.000 0.932 46 L HN 0.499 nan 8.230 nan 0.000 0.449 47 G N -0.897 108.040 108.800 0.228 0.000 3.126 47 G HA2 0.276 4.235 3.960 -0.001 0.000 0.224 47 G HA3 0.276 4.235 3.960 -0.001 0.000 0.224 47 G C 0.516 175.505 174.900 0.148 0.000 1.142 47 G CA -0.290 44.948 45.100 0.229 0.000 0.759 47 G HN 0.080 nan 8.290 nan 0.000 0.550 48 L N 0.008 121.302 121.223 0.118 0.000 2.334 48 L HA 0.505 4.844 4.340 -0.001 0.000 0.272 48 L C 1.726 178.633 176.870 0.063 0.000 1.020 48 L CA -0.938 53.939 54.840 0.061 0.000 0.812 48 L CB 1.911 44.007 42.059 0.061 0.000 1.264 48 L HN 0.039 nan 8.230 nan 0.000 0.439 49 A N 1.974 124.808 122.820 0.023 0.000 2.024 49 A HA -0.124 4.195 4.320 -0.001 0.000 0.220 49 A C 1.998 179.718 177.584 0.227 0.000 1.164 49 A CA 1.845 53.915 52.037 0.055 0.000 0.643 49 A CB -0.904 18.131 19.000 0.059 0.000 0.806 49 A HN 1.018 nan 8.150 nan 0.000 0.451 50 G N -0.107 108.802 108.800 0.181 0.000 2.470 50 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.220 50 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.220 50 G C 1.663 176.654 174.900 0.152 0.000 1.121 50 G CA 1.394 46.597 45.100 0.172 0.000 0.766 50 G HN 0.897 nan 8.290 nan 0.000 0.553 51 S N -1.843 113.955 115.700 0.164 0.000 2.603 51 S HA 0.099 4.568 4.470 -0.001 0.000 0.220 51 S C 0.813 175.618 174.600 0.342 0.000 0.967 51 S CA -0.024 58.289 58.200 0.187 0.000 0.920 51 S CB -0.280 63.050 63.200 0.217 0.000 0.773 51 S HN 0.184 nan 8.310 nan 0.000 0.529 52 c N 2.453 121.263 118.600 0.351 0.000 2.242 52 c HA 0.670 5.239 4.570 -0.001 0.000 0.317 52 c C -0.393 174.048 174.090 0.586 0.000 1.087 52 c CA -1.136 55.443 56.329 0.417 0.000 1.535 52 c CB -1.071 41.553 42.510 0.190 0.000 1.893 52 c HN 0.610 nan 8.230 nan 0.000 0.426 53 L N 5.473 127.036 121.223 0.568 0.000 2.265 53 L HA 0.496 4.835 4.340 -0.001 0.000 0.288 53 L C 1.323 178.524 176.870 0.552 0.000 1.058 53 L CA 0.481 55.644 54.840 0.537 0.000 0.809 53 L CB 1.285 43.703 42.059 0.599 0.000 1.179 53 L HN 0.778 nan 8.230 nan 0.000 0.429 54 A N 5.879 128.912 122.820 0.356 0.000 1.908 54 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 54 A C 1.010 178.838 177.584 0.407 0.000 1.181 54 A CA 1.247 53.462 52.037 0.297 0.000 0.627 54 A CB -0.209 18.805 19.000 0.023 0.000 0.818 54 A HN 0.687 nan 8.150 nan 0.000 0.445 55 R N -1.532 119.174 120.500 0.343 0.000 2.437 55 R HA 0.513 4.852 4.340 -0.001 0.000 0.310 55 R C -1.190 175.246 176.300 0.227 0.000 0.955 55 R CA -0.583 55.685 56.100 0.280 0.000 0.851 55 R CB 1.434 31.825 30.300 0.151 0.000 1.161 55 R HN 0.351 nan 8.270 nan 0.000 0.446 56 F N 1.493 121.299 119.950 -0.239 0.000 2.370 56 F HA 0.509 5.034 4.527 -0.002 0.000 0.324 56 F C -0.010 175.635 175.800 -0.259 0.000 1.116 56 F CA 0.183 57.874 58.000 -0.514 0.000 1.123 56 F CB 1.533 39.679 39.000 -1.423 0.000 1.238 56 F HN 0.445 nan 8.300 nan 0.000 0.536 57 S N 1.266 116.188 115.700 -1.297 0.000 2.580 57 S HA 0.192 4.661 4.470 -0.001 0.000 0.281 57 S C 0.250 174.320 174.600 -0.883 0.000 1.129 57 S CA -0.113 57.639 58.200 -0.747 0.000 0.862 57 S CB 0.678 63.749 63.200 -0.214 0.000 1.090 57 S HN 0.978 nan 8.310 nan 0.000 0.451 58 T N 0.835 115.115 114.554 -0.456 0.000 3.007 58 T HA 0.118 4.467 4.350 -0.001 0.000 0.270 58 T C 0.612 175.203 174.700 -0.182 0.000 1.107 58 T CA 0.937 62.910 62.100 -0.211 0.000 1.118 58 T CB -0.252 68.573 68.868 -0.072 0.000 0.889 58 T HN 0.442 nan 8.240 nan 0.000 0.506 59 M N 1.840 121.296 119.600 -0.241 0.000 1.988 59 M HA 0.453 4.932 4.480 -0.001 0.000 0.243 59 M C -2.908 173.251 176.300 -0.236 0.000 0.897 59 M CA -3.111 51.953 55.300 -0.393 0.000 0.935 59 M CB 1.936 34.219 32.600 -0.529 0.000 1.956 59 M HN -0.210 nan 8.290 nan 0.000 0.389 60 P HA 0.197 nan 4.420 nan 0.000 0.249 60 P C -0.809 176.499 177.300 0.014 0.000 1.229 60 P CA 0.522 63.621 63.100 -0.001 0.000 0.788 60 P CB -0.257 31.570 31.700 0.212 0.000 1.072 61 F N -0.507 119.343 119.950 -0.167 0.000 2.640 61 F HA 0.750 5.276 4.527 -0.001 0.000 0.324 61 F C -1.036 174.832 175.800 0.115 0.000 1.077 61 F CA -2.024 55.909 58.000 -0.111 0.000 0.965 61 F CB 0.625 39.402 39.000 -0.372 0.000 1.351 61 F HN -0.332 nan 8.300 nan 0.000 0.487 62 L N 0.363 121.821 121.223 0.392 0.000 2.322 62 L HA 0.869 5.208 4.340 -0.001 0.000 0.252 62 L C -1.373 175.742 176.870 0.409 0.000 1.055 62 L CA -1.438 53.612 54.840 0.350 0.000 0.849 62 L CB 1.578 43.798 42.059 0.269 0.000 1.446 62 L HN 0.916 nan 8.230 nan 0.000 0.416 63 Y N -1.734 118.699 120.300 0.223 0.000 2.588 63 Y HA 0.911 5.460 4.550 -0.001 0.000 0.343 63 Y C -1.209 174.782 175.900 0.151 0.000 1.065 63 Y CA -1.519 56.689 58.100 0.181 0.000 1.038 63 Y CB 1.505 40.077 38.460 0.186 0.000 1.297 63 Y HN 0.898 nan 8.280 nan 0.000 0.467 64 c N 2.367 121.114 118.600 0.245 0.000 2.889 64 c HA 0.710 5.279 4.570 -0.001 0.000 0.307 64 c C -0.866 173.367 174.090 0.239 0.000 1.251 64 c CA -0.890 55.501 56.329 0.103 0.000 1.593 64 c CB 1.377 43.914 42.510 0.045 0.000 2.104 64 c HN 0.999 nan 8.230 nan 0.000 0.476 65 N N -0.144 118.656 118.700 0.167 0.000 2.402 65 N HA 0.577 5.317 4.740 -0.001 0.000 0.294 65 N C -2.484 173.078 175.510 0.088 0.000 1.203 65 N CA -1.599 51.553 53.050 0.169 0.000 0.838 65 N CB 0.278 38.894 38.487 0.215 0.000 1.306 65 N HN 0.188 nan 8.380 nan 0.000 0.510 66 P HA -0.048 nan 4.420 nan 0.000 0.219 66 P C 0.928 178.246 177.300 0.030 0.000 1.144 66 P CA 1.368 64.494 63.100 0.044 0.000 0.806 66 P CB -0.086 31.638 31.700 0.040 0.000 0.771 67 G N -0.992 107.829 108.800 0.034 0.000 3.155 67 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.213 67 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.213 67 G C -0.189 174.709 174.900 -0.004 0.000 1.196 67 G CA -0.059 45.052 45.100 0.017 0.000 0.846 67 G HN 0.091 nan 8.290 nan 0.000 0.516 68 D N -1.268 119.128 120.400 -0.008 0.000 2.746 68 D HA -0.150 4.489 4.640 -0.001 0.000 0.236 68 D C -0.077 176.184 176.300 -0.065 0.000 1.129 68 D CA 0.653 54.636 54.000 -0.028 0.000 0.691 68 D CB -1.326 39.459 40.800 -0.025 0.000 1.077 68 D HN 0.220 nan 8.370 nan 0.000 0.432 69 V N 0.080 119.944 119.914 -0.084 0.000 2.656 69 V HA 0.596 4.715 4.120 -0.001 0.000 0.307 69 V C 0.390 176.331 176.094 -0.256 0.000 1.051 69 V CA -0.621 61.565 62.300 -0.191 0.000 0.893 69 V CB 2.468 34.175 31.823 -0.193 0.000 0.999 69 V HN 0.338 nan 8.190 nan 0.000 0.426 70 c N 3.707 122.078 118.600 -0.382 0.000 2.634 70 c HA 0.754 5.324 4.570 -0.001 0.000 0.313 70 c C -1.110 172.636 174.090 -0.575 0.000 1.198 70 c CA -1.118 54.988 56.329 -0.371 0.000 1.605 70 c CB 1.478 43.879 42.510 -0.183 0.000 2.196 70 c HN 0.778 nan 8.230 nan 0.000 0.486 71 Y N 0.627 120.671 120.300 -0.426 0.000 2.361 71 Y HA 0.496 5.045 4.550 -0.001 0.000 0.337 71 Y C -0.470 175.322 175.900 -0.180 0.000 0.965 71 Y CA -0.516 57.377 58.100 -0.344 0.000 1.091 71 Y CB 1.159 39.303 38.460 -0.526 0.000 1.182 71 Y HN 0.731 nan 8.280 nan 0.000 0.450 72 Y N 2.258 122.544 120.300 -0.022 0.000 2.328 72 Y HA 0.565 5.114 4.550 -0.001 0.000 0.336 72 Y C 0.463 176.338 175.900 -0.043 0.000 0.960 72 Y CA -0.740 57.330 58.100 -0.050 0.000 1.134 72 Y CB 1.330 39.748 38.460 -0.071 0.000 1.166 72 Y HN 0.834 nan 8.280 nan 0.000 0.464 73 A N 3.645 125.966 122.820 -0.833 0.000 2.704 73 A HA -0.244 4.075 4.320 -0.001 0.000 0.299 73 A C 0.503 177.913 177.584 -0.291 0.000 1.507 73 A CA 1.460 53.093 52.037 -0.673 0.000 0.776 73 A CB -2.126 16.325 19.000 -0.915 0.000 1.027 73 A HN 0.696 nan 8.150 nan 0.000 0.475 74 S N -1.826 113.785 115.700 -0.148 0.000 2.664 74 S HA 0.387 4.856 4.470 -0.001 0.000 0.245 74 S C 0.714 175.255 174.600 -0.098 0.000 1.019 74 S CA 0.365 58.523 58.200 -0.069 0.000 0.996 74 S CB 0.370 63.611 63.200 0.068 0.000 0.878 74 S HN 0.787 nan 8.310 nan 0.000 0.493 75 R N 1.081 121.534 120.500 -0.078 0.000 2.867 75 R HA 0.404 4.743 4.340 -0.001 0.000 0.094 75 R C -0.788 175.473 176.300 -0.064 0.000 0.651 75 R CA -0.349 55.714 56.100 -0.062 0.000 0.468 75 R CB 0.251 30.552 30.300 0.002 0.000 0.402 75 R HN 0.126 nan 8.270 nan 0.000 0.328 76 N N 0.360 119.032 118.700 -0.047 0.000 2.466 76 N HA 0.157 4.896 4.740 -0.001 0.000 0.272 76 N C -1.531 173.962 175.510 -0.028 0.000 1.455 76 N CA -0.166 52.856 53.050 -0.047 0.000 0.875 76 N CB 0.739 39.202 38.487 -0.039 0.000 1.372 76 N HN 0.229 nan 8.380 nan 0.000 0.492 77 D N 1.252 121.636 120.400 -0.027 0.000 2.383 77 D HA 0.318 4.957 4.640 -0.001 0.000 0.248 77 D C 0.159 176.453 176.300 -0.009 0.000 1.170 77 D CA 0.459 54.482 54.000 0.038 0.000 0.977 77 D CB 1.197 42.077 40.800 0.133 0.000 1.120 77 D HN 0.176 nan 8.370 nan 0.000 0.481 78 K N -0.851 119.602 120.400 0.088 0.000 2.430 78 K HA 0.698 5.017 4.320 -0.001 0.000 0.268 78 K C -1.081 175.573 176.600 0.090 0.000 1.043 78 K CA -1.019 55.264 56.287 -0.007 0.000 0.899 78 K CB 1.696 34.128 32.500 -0.114 0.000 1.472 78 K HN 0.412 nan 8.250 nan 0.000 0.451 79 S N -0.171 115.494 115.700 -0.059 0.000 2.546 79 S HA 0.589 5.058 4.470 -0.001 0.000 0.274 79 S C -1.541 172.880 174.600 -0.297 0.000 1.121 79 S CA -0.839 57.369 58.200 0.013 0.000 0.887 79 S CB 0.621 63.946 63.200 0.208 0.000 1.094 79 S HN 0.533 nan 8.310 nan 0.000 0.474 80 Y N 0.233 120.279 120.300 -0.424 0.000 2.409 80 Y HA 0.698 5.247 4.550 -0.001 0.000 0.343 80 Y C -1.023 174.633 175.900 -0.406 0.000 0.973 80 Y CA -0.495 57.425 58.100 -0.300 0.000 1.064 80 Y CB 1.616 39.721 38.460 -0.593 0.000 1.207 80 Y HN 0.805 nan 8.280 nan 0.000 0.452 81 W N 2.995 124.468 121.300 0.290 0.000 2.950 81 W HA 0.589 5.248 4.660 -0.002 0.000 0.340 81 W C -1.356 175.324 176.519 0.269 0.000 1.139 81 W CA -0.933 56.574 57.345 0.270 0.000 1.188 81 W CB 0.836 30.494 29.460 0.331 0.000 1.426 81 W HN 0.177 nan 8.180 nan 0.000 0.531 82 L N 2.681 124.156 121.223 0.420 0.000 2.461 82 L HA 0.347 4.686 4.340 -0.001 0.000 0.272 82 L C 0.704 177.766 176.870 0.320 0.000 1.197 82 L CA 0.565 55.581 54.840 0.293 0.000 0.836 82 L CB 0.278 42.416 42.059 0.132 0.000 1.105 82 L HN 0.529 nan 8.230 nan 0.000 0.477 83 S N 0.826 116.689 115.700 0.272 0.000 2.726 83 S HA 0.855 5.324 4.470 -0.001 0.000 0.308 83 S C 0.020 174.726 174.600 0.176 0.000 1.115 83 S CA -0.127 58.227 58.200 0.258 0.000 0.965 83 S CB 1.513 64.920 63.200 0.345 0.000 1.145 83 S HN 0.753 nan 8.310 nan 0.000 0.532 84 T N -2.135 112.509 114.554 0.150 0.000 2.902 84 T HA 0.445 4.794 4.350 -0.001 0.000 0.287 84 T C 1.196 175.915 174.700 0.031 0.000 1.048 84 T CA 0.185 62.318 62.100 0.054 0.000 0.941 84 T CB 0.028 68.884 68.868 -0.019 0.000 1.432 84 T HN 0.936 nan 8.240 nan 0.000 0.586 85 T N -2.064 112.471 114.554 -0.032 0.000 3.107 85 T HA 0.464 4.813 4.350 -0.001 0.000 0.249 85 T C 0.953 175.601 174.700 -0.087 0.000 1.096 85 T CA -0.077 61.992 62.100 -0.052 0.000 1.012 85 T CB -0.828 68.008 68.868 -0.054 0.000 0.977 85 T HN 0.959 nan 8.240 nan 0.000 0.527 86 A N 3.131 125.855 122.820 -0.160 0.000 2.584 86 A HA 0.376 4.695 4.320 -0.001 0.000 0.239 86 A C -1.977 175.554 177.584 -0.090 0.000 1.043 86 A CA -0.924 50.922 52.037 -0.318 0.000 0.756 86 A CB -0.576 17.820 19.000 -1.007 0.000 0.963 86 A HN 0.311 nan 8.150 nan 0.000 0.511 87 P HA -0.059 nan 4.420 nan 0.000 0.261 87 P C 0.115 177.495 177.300 0.132 0.000 1.165 87 P CA -0.159 62.956 63.100 0.024 0.000 0.759 87 P CB 0.278 31.988 31.700 0.017 0.000 0.772 88 L N 6.198 127.408 121.223 -0.021 0.000 2.700 88 L HA -0.011 4.328 4.340 -0.001 0.000 0.276 88 L C -1.725 175.185 176.870 0.066 0.000 1.200 88 L CA -0.714 54.068 54.840 -0.097 0.000 0.951 88 L CB -0.841 41.097 42.059 -0.201 0.000 1.226 88 L HN 0.351 nan 8.230 nan 0.000 0.489 89 P HA -0.050 nan 4.420 nan 0.000 0.266 89 P C 1.089 178.461 177.300 0.121 0.000 1.193 89 P CA -0.174 63.010 63.100 0.140 0.000 0.770 89 P CB 0.432 32.172 31.700 0.067 0.000 0.836 90 M N 2.351 121.985 119.600 0.056 0.000 2.126 90 M HA -0.077 4.402 4.480 -0.001 0.000 0.259 90 M C 0.308 176.605 176.300 -0.006 0.000 1.073 90 M CA 2.374 57.686 55.300 0.021 0.000 1.103 90 M CB -1.149 31.447 32.600 -0.006 0.000 1.284 90 M HN 0.259 nan 8.290 nan 0.000 0.420 91 M N -0.872 118.647 119.600 -0.133 0.000 2.846 91 M HA 0.549 5.028 4.480 -0.001 0.000 0.282 91 M C -2.464 173.441 176.300 -0.659 0.000 1.266 91 M CA -1.927 53.140 55.300 -0.388 0.000 0.766 91 M CB 1.427 33.890 32.600 -0.229 0.000 1.739 91 M HN -0.181 nan 8.290 nan 0.000 0.442 92 P HA 0.045 nan 4.420 nan 0.000 0.265 92 P C -1.040 176.092 177.300 -0.281 0.000 1.187 92 P CA -0.266 62.487 63.100 -0.579 0.000 0.766 92 P CB 0.148 31.634 31.700 -0.356 0.000 0.820 93 V N 0.381 120.159 119.914 -0.227 0.000 2.509 93 V HA 0.785 4.904 4.120 -0.001 0.000 0.284 93 V C 0.017 176.048 176.094 -0.104 0.000 1.047 93 V CA -1.020 61.187 62.300 -0.155 0.000 0.952 93 V CB 0.872 32.576 31.823 -0.198 0.000 0.988 93 V HN 0.584 nan 8.190 nan 0.000 0.469 94 A N 2.596 125.377 122.820 -0.065 0.000 2.340 94 A HA 0.735 5.054 4.320 -0.001 0.000 0.331 94 A C 0.438 178.007 177.584 -0.025 0.000 1.140 94 A CA -0.114 51.897 52.037 -0.043 0.000 0.801 94 A CB 0.628 19.604 19.000 -0.041 0.000 1.234 94 A HN 1.148 nan 8.150 nan 0.000 0.469 95 E N 0.106 120.297 120.200 -0.015 0.000 3.481 95 E HA -0.351 3.998 4.350 -0.001 0.000 0.436 95 E C 1.319 177.908 176.600 -0.019 0.000 1.609 95 E CA 1.751 58.147 56.400 -0.006 0.000 1.448 95 E CB -0.619 29.077 29.700 -0.007 0.000 1.457 95 E HN 0.931 nan 8.360 nan 0.000 0.431 96 E N 1.578 121.767 120.200 -0.018 0.000 2.267 96 E HA -0.232 4.117 4.350 -0.001 0.000 0.197 96 E C 1.015 177.605 176.600 -0.017 0.000 0.998 96 E CA 1.853 58.238 56.400 -0.024 0.000 0.830 96 E CB -0.202 29.490 29.700 -0.014 0.000 0.751 96 E HN 0.327 nan 8.360 nan 0.000 0.491 97 D N 0.686 121.086 120.400 -0.000 0.000 2.363 97 D HA 0.067 4.706 4.640 -0.001 0.000 0.220 97 D C 1.876 178.232 176.300 0.092 0.000 0.994 97 D CA 0.327 54.352 54.000 0.042 0.000 0.890 97 D CB -0.041 40.781 40.800 0.037 0.000 0.906 97 D HN 0.368 nan 8.370 nan 0.000 0.530 98 I N 0.097 120.672 120.570 0.008 0.000 2.480 98 I HA -0.118 4.051 4.170 -0.001 0.000 0.251 98 I C 2.523 178.614 176.117 -0.044 0.000 1.124 98 I CA 0.205 61.493 61.300 -0.019 0.000 1.444 98 I CB -0.069 37.847 38.000 -0.140 0.000 1.098 98 I HN -0.113 nan 8.210 nan 0.000 0.428 99 R N 1.561 121.976 120.500 -0.141 0.000 2.159 99 R HA -0.230 4.109 4.340 -0.001 0.000 0.249 99 R C -0.597 175.651 176.300 -0.087 0.000 1.136 99 R CA 2.457 58.457 56.100 -0.167 0.000 0.951 99 R CB -1.458 28.779 30.300 -0.104 0.000 0.876 99 R HN 0.219 nan 8.270 nan 0.000 0.440 100 P HA -0.116 nan 4.420 nan 0.000 0.228 100 P C 0.098 177.248 177.300 -0.250 0.000 1.151 100 P CA 1.235 64.235 63.100 -0.168 0.000 0.770 100 P CB -0.040 31.516 31.700 -0.240 0.000 0.786 101 Y N -1.582 118.687 120.300 -0.052 0.000 2.497 101 Y HA 0.097 4.646 4.550 -0.002 0.000 0.265 101 Y C 1.124 177.021 175.900 -0.005 0.000 1.111 101 Y CA -0.235 57.862 58.100 -0.005 0.000 1.288 101 Y CB 0.119 38.580 38.460 0.002 0.000 1.082 101 Y HN -0.170 nan 8.280 nan 0.000 0.536 102 I N 0.413 121.009 120.570 0.044 0.000 2.352 102 I HA 0.071 4.240 4.170 -0.001 0.000 0.290 102 I C 0.721 176.915 176.117 0.127 0.000 1.036 102 I CA -0.529 60.800 61.300 0.050 0.000 1.336 102 I CB 0.746 38.617 38.000 -0.215 0.000 1.407 102 I HN -0.074 nan 8.210 nan 0.000 0.497 103 S N 7.265 123.083 115.700 0.197 0.000 2.568 103 S HA 0.239 4.708 4.470 -0.001 0.000 0.282 103 S C 0.292 174.998 174.600 0.177 0.000 1.338 103 S CA -0.297 58.006 58.200 0.172 0.000 1.045 103 S CB 0.460 63.781 63.200 0.201 0.000 0.873 103 S HN 0.435 nan 8.310 nan 0.000 0.516 104 R N 1.381 121.929 120.500 0.079 0.000 2.758 104 R HA 0.683 5.022 4.340 -0.001 0.000 0.265 104 R C -0.179 176.141 176.300 0.034 0.000 1.016 104 R CA -0.602 55.489 56.100 -0.016 0.000 1.040 104 R CB 0.563 30.791 30.300 -0.120 0.000 1.152 104 R HN 0.899 nan 8.270 nan 0.000 0.503 105 c N -2.208 116.374 118.600 -0.030 0.000 3.291 105 c HA 0.867 5.437 4.570 -0.001 0.000 0.316 105 c C -0.466 173.521 174.090 -0.172 0.000 1.391 105 c CA -0.841 55.414 56.329 -0.123 0.000 1.394 105 c CB 1.894 44.326 42.510 -0.131 0.000 1.744 105 c HN 0.654 nan 8.230 nan 0.000 0.461 106 S N -0.128 115.415 115.700 -0.263 0.000 2.540 106 S HA 0.728 5.197 4.470 -0.001 0.000 0.275 106 S C -1.153 173.212 174.600 -0.392 0.000 1.123 106 S CA -0.468 57.564 58.200 -0.279 0.000 0.907 106 S CB 1.803 64.889 63.200 -0.189 0.000 1.081 106 S HN 0.835 nan 8.310 nan 0.000 0.476 107 V N 2.216 121.785 119.914 -0.575 0.000 2.384 107 V HA 0.432 4.551 4.120 -0.001 0.000 0.287 107 V C -0.472 175.375 176.094 -0.411 0.000 1.020 107 V CA -0.553 61.356 62.300 -0.652 0.000 0.850 107 V CB 0.737 31.756 31.823 -1.340 0.000 0.987 107 V HN 1.067 nan 8.190 nan 0.000 0.436 108 c N 3.593 122.041 118.600 -0.253 0.000 2.417 108 c HA 0.489 5.058 4.570 -0.001 0.000 0.324 108 c C 0.383 174.415 174.090 -0.095 0.000 1.240 108 c CA -1.072 55.178 56.329 -0.133 0.000 1.632 108 c CB 0.842 43.316 42.510 -0.060 0.000 2.241 108 c HN 0.909 nan 8.230 nan 0.000 0.499 109 E N 1.690 121.858 120.200 -0.053 0.000 2.166 109 E HA 0.465 4.815 4.350 -0.001 0.000 0.279 109 E C -0.012 176.604 176.600 0.028 0.000 1.095 109 E CA -0.021 56.369 56.400 -0.018 0.000 0.888 109 E CB 0.496 30.198 29.700 0.003 0.000 1.041 109 E HN 0.861 nan 8.360 nan 0.000 0.414 110 A N 5.207 128.073 122.820 0.077 0.000 2.294 110 A HA 0.481 4.800 4.320 -0.001 0.000 0.330 110 A C -2.024 175.629 177.584 0.116 0.000 1.133 110 A CA -1.450 50.666 52.037 0.132 0.000 0.836 110 A CB 0.793 19.953 19.000 0.267 0.000 1.190 110 A HN 0.539 nan 8.150 nan 0.000 0.492 111 P HA 0.087 nan 4.420 nan 0.000 0.216 111 P C 0.316 177.616 177.300 -0.001 0.000 1.153 111 P CA 1.955 65.066 63.100 0.019 0.000 0.844 111 P CB 0.259 31.950 31.700 -0.015 0.000 0.787 112 A N -1.431 121.368 122.820 -0.035 0.000 2.569 112 A HA 0.569 4.888 4.320 -0.001 0.000 0.290 112 A C -0.645 176.769 177.584 -0.283 0.000 1.136 112 A CA -0.650 51.308 52.037 -0.132 0.000 0.710 112 A CB 0.836 19.692 19.000 -0.240 0.000 1.303 112 A HN -0.066 nan 8.150 nan 0.000 0.413 113 V N -1.085 118.578 119.914 -0.418 0.000 2.843 113 V HA 0.633 4.752 4.120 -0.001 0.000 0.305 113 V C 0.441 176.151 176.094 -0.639 0.000 1.065 113 V CA 0.123 61.876 62.300 -0.912 0.000 1.116 113 V CB 0.465 32.057 31.823 -0.385 0.000 0.968 113 V HN 1.884 nan 8.190 nan 0.000 0.487 114 A N 5.966 128.248 122.820 -0.895 0.000 2.320 114 A HA 0.950 5.269 4.320 -0.001 0.000 0.334 114 A C -0.251 177.264 177.584 -0.115 0.000 1.147 114 A CA -0.601 51.283 52.037 -0.255 0.000 0.820 114 A CB 1.070 20.001 19.000 -0.116 0.000 1.218 114 A HN 1.733 nan 8.150 nan 0.000 0.482 115 I N -2.456 118.062 120.570 -0.087 0.000 3.191 115 I HA 0.914 5.083 4.170 -0.001 0.000 0.313 115 I C -0.348 175.647 176.117 -0.203 0.000 1.193 115 I CA -1.289 59.926 61.300 -0.142 0.000 0.968 115 I CB 2.166 40.003 38.000 -0.272 0.000 1.262 115 I HN 0.733 nan 8.210 nan 0.000 0.456 116 A N 2.338 125.052 122.820 -0.177 0.000 2.365 116 A HA 0.854 5.173 4.320 -0.001 0.000 0.318 116 A C -0.664 176.754 177.584 -0.276 0.000 1.091 116 A CA -0.590 51.305 52.037 -0.237 0.000 0.763 116 A CB 1.670 20.601 19.000 -0.116 0.000 1.248 116 A HN 1.110 nan 8.150 nan 0.000 0.442 117 V N -0.020 119.656 119.914 -0.396 0.000 2.823 117 V HA 0.712 4.831 4.120 -0.001 0.000 0.312 117 V C -0.737 175.068 176.094 -0.481 0.000 1.072 117 V CA -0.732 61.380 62.300 -0.313 0.000 0.937 117 V CB 1.700 33.387 31.823 -0.227 0.000 1.013 117 V HN 0.888 nan 8.190 nan 0.000 0.430 118 H N 2.403 121.457 119.070 -0.026 0.000 2.538 118 H HA 0.453 5.008 4.556 -0.002 0.000 0.353 118 H C 0.546 175.877 175.328 0.005 0.000 1.109 118 H CA 0.125 56.179 56.048 0.009 0.000 1.192 118 H CB 2.496 32.279 29.762 0.035 0.000 1.555 118 H HN 0.880 nan 8.280 nan 0.000 0.518 119 S N 1.490 117.253 115.700 0.105 0.000 2.456 119 S HA -0.076 4.393 4.470 -0.001 0.000 0.224 119 S C 0.627 175.269 174.600 0.070 0.000 1.035 119 S CA 0.054 58.291 58.200 0.062 0.000 0.940 119 S CB 0.210 63.429 63.200 0.033 0.000 0.799 119 S HN 0.737 nan 8.310 nan 0.000 0.508 120 Q N 1.044 120.904 119.800 0.099 0.000 2.481 120 Q HA -0.162 4.177 4.340 -0.001 0.000 0.272 120 Q C -0.770 175.260 176.000 0.050 0.000 1.157 120 Q CA 1.098 56.949 55.803 0.079 0.000 0.935 120 Q CB -1.578 27.193 28.738 0.055 0.000 1.338 120 Q HN 0.759 nan 8.270 nan 0.000 0.494 121 D N -1.455 118.972 120.400 0.045 0.000 2.583 121 D HA 0.269 4.908 4.640 -0.001 0.000 0.248 121 D C 0.859 177.166 176.300 0.011 0.000 1.209 121 D CA 0.245 54.257 54.000 0.019 0.000 0.848 121 D CB 1.834 42.642 40.800 0.013 0.000 1.431 121 D HN -0.050 nan 8.370 nan 0.000 0.436 122 V N -0.212 119.696 119.914 -0.010 0.000 2.809 122 V HA 0.054 4.174 4.120 -0.001 0.000 0.256 122 V C 1.059 177.143 176.094 -0.016 0.000 1.080 122 V CA 0.958 63.246 62.300 -0.020 0.000 1.102 122 V CB -0.924 30.875 31.823 -0.041 0.000 0.705 122 V HN 0.432 nan 8.190 nan 0.000 0.475 123 S N 0.439 116.133 115.700 -0.011 0.000 2.565 123 S HA 0.599 5.068 4.470 -0.001 0.000 0.274 123 S C -0.194 174.401 174.600 -0.008 0.000 1.309 123 S CA -0.648 57.546 58.200 -0.009 0.000 1.043 123 S CB 0.905 64.102 63.200 -0.005 0.000 0.939 123 S HN 0.334 nan 8.310 nan 0.000 0.504 124 I N 4.344 124.907 120.570 -0.012 0.000 2.598 124 I HA 0.183 4.352 4.170 -0.001 0.000 0.284 124 I C -1.580 174.540 176.117 0.004 0.000 1.140 124 I CA -1.752 59.536 61.300 -0.020 0.000 1.420 124 I CB 0.260 38.245 38.000 -0.025 0.000 1.387 124 I HN 0.541 nan 8.210 nan 0.000 0.553 125 P HA -0.012 nan 4.420 nan 0.000 0.269 125 P C -0.813 176.501 177.300 0.024 0.000 1.209 125 P CA 0.036 63.136 63.100 0.001 0.000 0.776 125 P CB 0.556 32.230 31.700 -0.043 0.000 0.876 126 H N 1.256 120.289 119.070 -0.062 0.000 2.610 126 H HA 0.184 4.739 4.556 -0.001 0.000 0.336 126 H C -0.075 175.207 175.328 -0.077 0.000 1.087 126 H CA 0.026 56.041 56.048 -0.055 0.000 1.405 126 H CB 0.230 29.969 29.762 -0.038 0.000 1.460 126 H HN 0.402 nan 8.280 nan 0.000 0.538 127 c N 7.398 125.815 118.600 -0.305 0.000 2.653 127 c HA 0.144 4.713 4.570 -0.001 0.000 0.421 127 c C -1.617 172.392 174.090 -0.134 0.000 1.334 127 c CA -0.977 55.226 56.329 -0.210 0.000 1.885 127 c CB -0.288 42.119 42.510 -0.170 0.000 2.645 127 c HN 0.786 nan 8.230 nan 0.000 0.601 128 P HA 0.086 nan 4.420 nan 0.000 0.270 128 P C -0.703 176.657 177.300 0.100 0.000 1.216 128 P CA 0.295 63.324 63.100 -0.118 0.000 0.788 128 P CB 0.389 31.800 31.700 -0.482 0.000 0.883 129 A N 1.823 124.726 122.820 0.139 0.000 2.451 129 A HA 0.461 4.780 4.320 -0.001 0.000 0.266 129 A C 1.366 179.105 177.584 0.258 0.000 1.119 129 A CA 0.667 52.803 52.037 0.166 0.000 0.786 129 A CB -1.311 17.759 19.000 0.117 0.000 1.061 129 A HN 0.853 nan 8.150 nan 0.000 0.503 130 G N 0.999 109.910 108.800 0.185 0.000 2.179 130 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.220 130 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.220 130 G C -0.383 174.501 174.900 -0.028 0.000 0.990 130 G CA 0.063 45.212 45.100 0.081 0.000 0.646 130 G HN 0.786 nan 8.290 nan 0.000 0.517 131 W N 1.356 122.612 121.300 -0.073 0.000 2.702 131 W HA 0.764 5.423 4.660 -0.002 0.000 0.331 131 W C 0.535 176.986 176.519 -0.114 0.000 1.049 131 W CA -1.105 56.182 57.345 -0.097 0.000 1.230 131 W CB 0.927 30.319 29.460 -0.113 0.000 1.408 131 W HN 0.414 nan 8.180 nan 0.000 0.492 132 R N 0.818 121.360 120.500 0.068 0.000 2.643 132 R HA 0.794 5.133 4.340 -0.001 0.000 0.272 132 R C -0.002 176.291 176.300 -0.012 0.000 0.995 132 R CA -0.822 55.280 56.100 0.004 0.000 1.032 132 R CB 1.657 31.945 30.300 -0.020 0.000 1.126 132 R HN 0.309 nan 8.270 nan 0.000 0.505 133 S N 1.175 116.849 115.700 -0.044 0.000 2.545 133 S HA 0.227 4.696 4.470 -0.001 0.000 0.275 133 S C 0.660 175.246 174.600 -0.023 0.000 1.299 133 S CA -0.806 57.355 58.200 -0.065 0.000 1.048 133 S CB 0.466 63.626 63.200 -0.067 0.000 0.938 133 S HN 0.671 nan 8.310 nan 0.000 0.496 134 L N 3.274 124.465 121.223 -0.055 0.000 2.537 134 L HA 0.425 4.765 4.340 -0.001 0.000 0.224 134 L C -0.150 176.910 176.870 0.316 0.000 1.065 134 L CA -0.210 54.681 54.840 0.085 0.000 0.860 134 L CB 0.192 42.266 42.059 0.025 0.000 1.086 134 L HN 0.877 nan 8.230 nan 0.000 0.482 135 W N 0.201 121.510 121.300 0.015 0.000 3.138 135 W HA 0.466 5.125 4.660 -0.001 0.000 0.332 135 W C -2.029 174.491 176.519 0.002 0.000 1.090 135 W CA -1.870 55.485 57.345 0.017 0.000 1.091 135 W CB -0.248 29.235 29.460 0.038 0.000 1.445 135 W HN -0.075 nan 8.180 nan 0.000 0.559 136 I N 1.045 121.816 120.570 0.336 0.000 2.693 136 I HA 1.100 5.269 4.170 -0.001 0.000 0.303 136 I C 0.190 176.468 176.117 0.268 0.000 1.025 136 I CA -0.637 60.761 61.300 0.163 0.000 1.086 136 I CB 1.932 39.953 38.000 0.035 0.000 1.268 136 I HN 1.060 nan 8.210 nan 0.000 0.440 137 G N 2.856 111.731 108.800 0.125 0.000 2.677 137 G HA2 0.525 4.484 3.960 -0.001 0.000 0.283 137 G HA3 0.525 4.484 3.960 -0.001 0.000 0.283 137 G C -2.175 172.641 174.900 -0.140 0.000 1.221 137 G CA -0.627 44.555 45.100 0.136 0.000 0.851 137 G HN 0.585 nan 8.290 nan 0.000 0.504 138 Y N 0.191 120.728 120.300 0.396 0.000 2.485 138 Y HA 0.570 5.119 4.550 -0.002 0.000 0.345 138 Y C 0.455 176.768 175.900 0.689 0.000 0.998 138 Y CA -0.738 57.642 58.100 0.467 0.000 1.059 138 Y CB 2.514 41.214 38.460 0.401 0.000 1.234 138 Y HN 0.288 nan 8.280 nan 0.000 0.461 139 S N 3.372 119.558 115.700 0.809 0.000 2.503 139 S HA 0.086 4.555 4.470 -0.001 0.000 0.317 139 S C -0.788 174.249 174.600 0.729 0.000 1.162 139 S CA -0.216 58.415 58.200 0.718 0.000 1.124 139 S CB -0.833 62.672 63.200 0.508 0.000 1.207 139 S HN 0.399 nan 8.310 nan 0.000 0.538 140 F N 4.731 124.829 119.950 0.247 0.000 2.390 140 F HA 0.386 4.912 4.527 -0.002 0.000 0.361 140 F C 0.382 176.060 175.800 -0.204 0.000 1.124 140 F CA -1.405 56.373 58.000 -0.370 0.000 1.149 140 F CB 0.536 39.297 39.000 -0.399 0.000 1.160 140 F HN 0.403 nan 8.300 nan 0.000 0.501 141 L N 6.884 127.863 121.223 -0.407 0.000 2.265 141 L HA 0.380 4.719 4.340 -0.001 0.000 0.195 141 L C 0.164 176.690 176.870 -0.573 0.000 1.083 141 L CA 1.264 55.873 54.840 -0.385 0.000 0.798 141 L CB -0.164 41.794 42.059 -0.169 0.000 0.989 141 L HN 0.679 nan 8.230 nan 0.000 0.472 142 M N -2.250 117.014 119.600 -0.560 0.000 3.213 142 M HA 0.441 4.920 4.480 -0.001 0.000 0.278 142 M C -1.600 174.558 176.300 -0.237 0.000 1.332 142 M CA -0.830 54.128 55.300 -0.571 0.000 0.810 142 M CB 2.278 34.513 32.600 -0.609 0.000 1.676 142 M HN 0.175 nan 8.290 nan 0.000 0.463 143 H N -1.299 117.629 119.070 -0.237 0.000 3.014 143 H HA 0.811 5.366 4.556 -0.001 0.000 0.337 143 H C -1.977 173.351 175.328 -0.001 0.000 1.320 143 H CA -0.330 55.766 56.048 0.080 0.000 1.128 143 H CB 1.770 31.435 29.762 -0.162 0.000 1.862 143 H HN 1.011 nan 8.280 nan 0.000 0.536 144 T N -1.686 113.099 114.554 0.384 0.000 2.868 144 T HA 0.814 5.163 4.350 -0.001 0.000 0.306 144 T C -0.338 174.610 174.700 0.413 0.000 1.224 144 T CA -0.012 62.238 62.100 0.251 0.000 1.012 144 T CB 2.251 71.292 68.868 0.288 0.000 1.221 144 T HN 1.078 nan 8.240 nan 0.000 0.499 145 A N 1.470 124.466 122.820 0.293 0.000 2.363 145 A HA 0.976 5.295 4.320 -0.001 0.000 0.180 145 A C 0.633 178.355 177.584 0.231 0.000 1.219 145 A CA -0.114 52.123 52.037 0.333 0.000 1.864 145 A CB -0.332 18.945 19.000 0.462 0.000 2.313 145 A HN 1.855 nan 8.150 nan 0.000 0.894 146 A N -0.043 122.938 122.820 0.268 0.000 2.540 146 A HA 0.494 4.814 4.320 -0.001 0.000 0.239 146 A C 1.597 179.260 177.584 0.131 0.000 1.061 146 A CA 1.243 53.386 52.037 0.177 0.000 0.758 146 A CB -1.272 17.856 19.000 0.212 0.000 0.991 146 A HN 2.693 nan 8.150 nan 0.000 0.502 147 G N 2.365 111.216 108.800 0.085 0.000 2.611 147 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.301 147 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.301 147 G C 0.314 175.261 174.900 0.077 0.000 1.233 147 G CA 1.221 46.361 45.100 0.068 0.000 0.993 147 G HN 1.828 nan 8.290 nan 0.000 0.553 148 D N 0.368 120.800 120.400 0.053 0.000 2.535 148 D HA 0.288 4.927 4.640 -0.001 0.000 0.229 148 D C 0.330 176.624 176.300 -0.010 0.000 1.238 148 D CA -0.013 54.010 54.000 0.038 0.000 0.824 148 D CB 0.149 40.959 40.800 0.017 0.000 1.045 148 D HN 0.382 nan 8.370 nan 0.000 0.500 149 E N 0.355 120.562 120.200 0.012 0.000 2.373 149 E HA 0.596 4.945 4.350 -0.001 0.000 0.263 149 E C 0.742 177.257 176.600 -0.142 0.000 1.073 149 E CA 0.063 56.440 56.400 -0.038 0.000 0.894 149 E CB 1.550 31.295 29.700 0.076 0.000 1.008 149 E HN 0.392 nan 8.360 nan 0.000 0.420 150 G N -0.418 108.129 108.800 -0.422 0.000 2.498 150 G HA2 0.514 4.473 3.960 -0.001 0.000 0.181 150 G HA3 0.514 4.473 3.960 -0.001 0.000 0.181 150 G C -0.391 173.844 174.900 -1.109 0.000 1.169 150 G CA 0.133 44.753 45.100 -0.801 0.000 0.992 150 G HN 0.775 nan 8.290 nan 0.000 0.490 151 G N -2.195 105.751 108.800 -1.423 0.000 2.341 151 G HA2 0.821 4.780 3.960 -0.001 0.000 0.299 151 G HA3 0.821 4.780 3.960 -0.001 0.000 0.299 151 G C -0.486 173.754 174.900 -1.101 0.000 1.274 151 G CA 0.713 45.160 45.100 -1.088 0.000 0.853 151 G HN 2.120 nan 8.290 nan 0.000 0.493 152 G N -1.432 106.984 108.800 -0.639 0.000 2.623 152 G HA2 0.592 4.551 3.960 -0.001 0.000 0.290 152 G HA3 0.592 4.551 3.960 -0.001 0.000 0.290 152 G C -1.633 173.057 174.900 -0.350 0.000 1.437 152 G CA -0.475 44.310 45.100 -0.524 0.000 0.798 152 G HN 0.512 nan 8.290 nan 0.000 0.488 153 Q N -0.212 119.379 119.800 -0.349 0.000 2.204 153 Q HA 0.608 4.947 4.340 -0.001 0.000 0.254 153 Q C -0.038 175.875 176.000 -0.144 0.000 0.981 153 Q CA -0.784 54.898 55.803 -0.202 0.000 0.897 153 Q CB 1.736 30.378 28.738 -0.161 0.000 1.273 153 Q HN 0.543 nan 8.270 nan 0.000 0.464 154 S N 0.897 116.557 115.700 -0.065 0.000 2.465 154 S HA 0.212 4.681 4.470 -0.001 0.000 0.279 154 S C 1.065 175.668 174.600 0.004 0.000 1.201 154 S CA -0.462 57.714 58.200 -0.040 0.000 1.053 154 S CB 0.053 63.249 63.200 -0.007 0.000 0.953 154 S HN 0.574 nan 8.310 nan 0.000 0.488 155 L N 4.830 126.039 121.223 -0.023 0.000 2.549 155 L HA 0.018 4.357 4.340 -0.001 0.000 0.230 155 L C 1.943 178.920 176.870 0.179 0.000 1.162 155 L CA 0.427 55.287 54.840 0.032 0.000 0.834 155 L CB -0.285 41.704 42.059 -0.117 0.000 0.947 155 L HN 0.641 nan 8.230 nan 0.000 0.452 156 V N -2.015 117.948 119.914 0.081 0.000 3.660 156 V HA 0.106 4.225 4.120 -0.001 0.000 0.276 156 V C 1.141 177.263 176.094 0.045 0.000 1.317 156 V CA 0.059 62.384 62.300 0.042 0.000 1.097 156 V CB 0.767 32.589 31.823 -0.003 0.000 0.863 156 V HN 0.340 nan 8.190 nan 0.000 0.438 157 S N 0.364 116.115 115.700 0.086 0.000 2.562 157 S HA 0.371 4.840 4.470 -0.001 0.000 0.275 157 S C -1.342 173.347 174.600 0.148 0.000 1.281 157 S CA -0.963 57.305 58.200 0.114 0.000 1.045 157 S CB 1.452 64.720 63.200 0.114 0.000 0.962 157 S HN 0.243 nan 8.310 nan 0.000 0.503 158 P HA 0.001 nan 4.420 nan 0.000 0.221 158 P C 1.353 178.882 177.300 0.381 0.000 1.145 158 P CA 1.007 64.236 63.100 0.214 0.000 0.795 158 P CB -0.164 31.696 31.700 0.266 0.000 0.775 159 G N -0.111 108.879 108.800 0.318 0.000 2.498 159 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.219 159 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.219 159 G C 1.388 176.486 174.900 0.330 0.000 1.119 159 G CA 0.917 46.212 45.100 0.324 0.000 0.766 159 G HN 0.423 nan 8.290 nan 0.000 0.552 160 S N -1.944 113.936 115.700 0.301 0.000 2.631 160 S HA 0.178 4.647 4.470 -0.001 0.000 0.217 160 S C 0.559 175.455 174.600 0.494 0.000 0.958 160 S CA -0.240 58.156 58.200 0.325 0.000 0.920 160 S CB -0.220 63.132 63.200 0.254 0.000 0.776 160 S HN 0.167 nan 8.310 nan 0.000 0.517 161 c N 2.446 121.334 118.600 0.480 0.000 2.437 161 c HA 0.598 5.167 4.570 -0.001 0.000 0.307 161 c C -0.422 174.045 174.090 0.628 0.000 1.093 161 c CA -1.082 55.559 56.329 0.520 0.000 1.463 161 c CB -1.084 41.620 42.510 0.323 0.000 1.926 161 c HN 0.625 nan 8.230 nan 0.000 0.420 162 L N 5.333 126.901 121.223 0.574 0.000 2.292 162 L HA 0.372 4.712 4.340 -0.001 0.000 0.284 162 L C 1.382 178.521 176.870 0.449 0.000 1.065 162 L CA -0.044 55.063 54.840 0.445 0.000 0.806 162 L CB 1.260 43.535 42.059 0.360 0.000 1.175 162 L HN 0.660 nan 8.230 nan 0.000 0.431 163 E N 0.672 121.018 120.200 0.244 0.000 2.153 163 E HA -0.159 4.190 4.350 -0.001 0.000 0.194 163 E C -0.164 176.632 176.600 0.325 0.000 0.988 163 E CA 0.996 57.529 56.400 0.221 0.000 0.811 163 E CB 0.208 29.903 29.700 -0.009 0.000 0.746 163 E HN 0.477 nan 8.360 nan 0.000 0.466 164 D N -0.736 119.817 120.400 0.255 0.000 2.391 164 D HA 0.121 4.760 4.640 -0.001 0.000 0.245 164 D C -1.416 174.949 176.300 0.108 0.000 1.069 164 D CA -0.708 53.403 54.000 0.185 0.000 0.831 164 D CB 0.703 41.547 40.800 0.073 0.000 1.204 164 D HN -0.168 nan 8.370 nan 0.000 0.503 165 F N 4.399 124.175 119.950 -0.290 0.000 2.443 165 F HA 0.455 4.981 4.527 -0.001 0.000 0.353 165 F C -0.245 175.349 175.800 -0.343 0.000 1.101 165 F CA -0.013 57.624 58.000 -0.605 0.000 1.226 165 F CB 0.427 38.666 39.000 -1.269 0.000 1.140 165 F HN 0.128 nan 8.300 nan 0.000 0.557 166 R N 4.900 124.618 120.500 -1.302 0.000 2.564 166 R HA 0.401 4.740 4.340 -0.001 0.000 0.284 166 R C 0.295 176.051 176.300 -0.907 0.000 1.031 166 R CA -0.176 55.418 56.100 -0.844 0.000 0.904 166 R CB 1.448 31.576 30.300 -0.286 0.000 1.199 166 R HN 0.802 nan 8.270 nan 0.000 0.443 167 A N 1.517 123.947 122.820 -0.650 0.000 1.972 167 A HA -0.051 4.268 4.320 -0.001 0.000 0.219 167 A C 0.538 178.123 177.584 0.002 0.000 1.169 167 A CA 1.419 53.326 52.037 -0.217 0.000 0.635 167 A CB 0.102 19.068 19.000 -0.057 0.000 0.810 167 A HN 0.546 nan 8.150 nan 0.000 0.446 168 T N 0.784 115.297 114.554 -0.069 0.000 3.150 168 T HA 0.388 4.737 4.350 -0.001 0.000 0.383 168 T C -2.355 172.354 174.700 0.016 0.000 1.313 168 T CA -0.832 61.251 62.100 -0.029 0.000 1.235 168 T CB 1.710 70.514 68.868 -0.108 0.000 1.088 168 T HN 0.247 nan 8.240 nan 0.000 0.556 169 P HA 0.147 nan 4.420 nan 0.000 0.245 169 P C -0.205 177.276 177.300 0.302 0.000 1.212 169 P CA 0.077 63.250 63.100 0.122 0.000 0.774 169 P CB -0.204 31.442 31.700 -0.090 0.000 0.999 170 F N -1.452 118.612 119.950 0.189 0.000 2.643 170 F HA 0.706 5.232 4.527 -0.002 0.000 0.314 170 F C -1.308 174.609 175.800 0.196 0.000 1.096 170 F CA -2.206 55.918 58.000 0.206 0.000 0.953 170 F CB 0.834 39.937 39.000 0.171 0.000 1.345 170 F HN -0.304 nan 8.300 nan 0.000 0.468 171 I N 0.905 121.592 120.570 0.194 0.000 2.785 171 I HA 0.447 4.616 4.170 -0.001 0.000 0.302 171 I C -1.362 174.823 176.117 0.112 0.000 1.069 171 I CA -0.705 60.466 61.300 -0.215 0.000 1.045 171 I CB 2.195 39.966 38.000 -0.381 0.000 1.236 171 I HN 0.942 nan 8.210 nan 0.000 0.429 172 E N 5.760 125.918 120.200 -0.069 0.000 2.166 172 E HA 0.421 4.770 4.350 -0.001 0.000 0.275 172 E C -1.806 174.716 176.600 -0.129 0.000 0.941 172 E CA -0.631 55.642 56.400 -0.212 0.000 0.784 172 E CB 1.371 31.042 29.700 -0.049 0.000 1.115 172 E HN 0.637 nan 8.360 nan 0.000 0.399 173 c N 4.205 122.714 118.600 -0.152 0.000 2.345 173 c HA 0.335 4.904 4.570 -0.001 0.000 0.323 173 c C 0.183 174.231 174.090 -0.071 0.000 1.276 173 c CA -0.840 55.484 56.329 -0.009 0.000 1.543 173 c CB -0.038 42.573 42.510 0.169 0.000 2.211 173 c HN 0.850 nan 8.230 nan 0.000 0.493 174 N N 1.994 120.674 118.700 -0.033 0.000 2.399 174 N HA 0.241 4.980 4.740 -0.001 0.000 0.259 174 N C 1.353 176.815 175.510 -0.080 0.000 1.160 174 N CA 0.313 53.333 53.050 -0.050 0.000 0.946 174 N CB 0.644 39.124 38.487 -0.012 0.000 1.156 174 N HN 0.866 nan 8.380 nan 0.000 0.489 175 G N 3.398 112.125 108.800 -0.122 0.000 2.875 175 G HA2 -0.416 3.543 3.960 -0.001 0.000 0.220 175 G HA3 -0.416 3.543 3.960 -0.001 0.000 0.220 175 G C 1.280 176.060 174.900 -0.200 0.000 1.293 175 G CA 1.176 46.157 45.100 -0.198 0.000 0.789 175 G HN 0.722 nan 8.290 nan 0.000 0.677 176 A N -0.252 122.450 122.820 -0.197 0.000 2.067 176 A HA 0.045 4.364 4.320 -0.001 0.000 0.219 176 A C 2.349 179.864 177.584 -0.114 0.000 1.158 176 A CA 1.827 53.757 52.037 -0.179 0.000 0.661 176 A CB -0.350 18.552 19.000 -0.163 0.000 0.801 176 A HN 0.449 nan 8.150 nan 0.000 0.452 177 R N -0.824 119.624 120.500 -0.087 0.000 2.193 177 R HA 0.082 4.421 4.340 -0.001 0.000 0.213 177 R C 1.268 177.539 176.300 -0.049 0.000 1.055 177 R CA 0.901 56.966 56.100 -0.058 0.000 0.995 177 R CB -0.311 29.965 30.300 -0.041 0.000 0.893 177 R HN 0.696 nan 8.270 nan 0.000 0.459 178 G N 0.914 109.682 108.800 -0.053 0.000 2.176 178 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.252 178 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.252 178 G C -0.013 174.879 174.900 -0.014 0.000 1.024 178 G CA 0.730 45.812 45.100 -0.031 0.000 0.755 178 G HN 0.555 nan 8.290 nan 0.000 0.507 179 T N -3.204 111.339 114.554 -0.018 0.000 2.916 179 T HA 0.748 5.097 4.350 -0.001 0.000 0.292 179 T C -0.088 174.605 174.700 -0.012 0.000 1.055 179 T CA -0.309 61.776 62.100 -0.026 0.000 1.009 179 T CB 2.871 71.713 68.868 -0.043 0.000 1.118 179 T HN 0.783 nan 8.240 nan 0.000 0.497 180 c N 1.059 119.630 118.600 -0.047 0.000 2.889 180 c HA 0.991 5.561 4.570 -0.001 0.000 0.307 180 c C -0.677 173.353 174.090 -0.099 0.000 1.251 180 c CA -0.493 55.802 56.329 -0.057 0.000 1.593 180 c CB 1.234 43.699 42.510 -0.076 0.000 2.104 180 c HN 1.233 nan 8.230 nan 0.000 0.476 181 H N -1.046 117.838 119.070 -0.310 0.000 2.950 181 H HA 0.445 5.000 4.556 -0.001 0.000 0.307 181 H C -2.147 172.834 175.328 -0.578 0.000 1.403 181 H CA -0.660 55.112 56.048 -0.461 0.000 1.145 181 H CB 0.691 30.148 29.762 -0.509 0.000 1.844 181 H HN 0.627 nan 8.280 nan 0.000 0.515 182 Y N 2.149 121.855 120.300 -0.990 0.000 2.342 182 Y HA 0.360 4.909 4.550 -0.001 0.000 0.338 182 Y C -0.665 174.680 175.900 -0.926 0.000 0.965 182 Y CA -0.316 57.354 58.100 -0.716 0.000 1.159 182 Y CB 0.653 38.832 38.460 -0.468 0.000 1.157 182 Y HN 0.377 nan 8.280 nan 0.000 0.486 183 Y N 0.410 120.608 120.300 -0.170 0.000 2.387 183 Y HA 0.436 4.985 4.550 -0.002 0.000 0.330 183 Y C 1.154 177.000 175.900 -0.089 0.000 1.133 183 Y CA -0.733 57.297 58.100 -0.118 0.000 1.152 183 Y CB 1.651 40.091 38.460 -0.033 0.000 1.215 183 Y HN 0.721 nan 8.280 nan 0.000 0.466 184 A N 1.501 124.366 122.820 0.075 0.000 2.186 184 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 184 A C 1.477 178.998 177.584 -0.105 0.000 1.159 184 A CA 1.747 53.774 52.037 -0.016 0.000 0.680 184 A CB -0.767 18.237 19.000 0.006 0.000 0.787 184 A HN 0.829 nan 8.150 nan 0.000 0.467 185 N N -0.363 118.297 118.700 -0.067 0.000 2.322 185 N HA 0.028 4.767 4.740 -0.001 0.000 0.194 185 N C -0.167 175.183 175.510 -0.266 0.000 1.126 185 N CA 0.034 52.959 53.050 -0.209 0.000 0.845 185 N CB -0.222 38.235 38.487 -0.051 0.000 0.976 185 N HN 0.313 nan 8.380 nan 0.000 0.475 186 K N 0.657 120.976 120.400 -0.135 0.000 2.379 186 K HA 0.143 4.462 4.320 -0.001 0.000 0.284 186 K C -0.964 175.610 176.600 -0.043 0.000 1.044 186 K CA 0.125 56.418 56.287 0.011 0.000 0.974 186 K CB 0.521 32.961 32.500 -0.100 0.000 0.962 186 K HN 0.191 nan 8.250 nan 0.000 0.474 187 Y N 0.243 120.755 120.300 0.354 0.000 2.462 187 Y HA 0.177 4.726 4.550 -0.001 0.000 0.346 187 Y C 0.145 176.296 175.900 0.417 0.000 0.976 187 Y CA -1.056 57.188 58.100 0.240 0.000 1.044 187 Y CB 2.278 40.809 38.460 0.119 0.000 1.230 187 Y HN 0.590 nan 8.280 nan 0.000 0.455 188 S N 2.016 118.005 115.700 0.481 0.000 2.503 188 S HA 0.754 5.223 4.470 -0.001 0.000 0.301 188 S C -1.337 173.411 174.600 0.247 0.000 1.087 188 S CA -0.675 57.863 58.200 0.564 0.000 1.042 188 S CB 1.251 64.862 63.200 0.684 0.000 1.043 188 S HN 0.383 nan 8.310 nan 0.000 0.489 189 F N 1.058 121.078 119.950 0.116 0.000 2.507 189 F HA 0.696 5.222 4.527 -0.002 0.000 0.325 189 F C -0.860 174.885 175.800 -0.091 0.000 1.116 189 F CA -0.659 57.391 58.000 0.083 0.000 0.930 189 F CB 1.512 40.492 39.000 -0.033 0.000 1.146 189 F HN 0.655 nan 8.300 nan 0.000 0.447 190 W N 3.334 124.850 121.300 0.360 0.000 2.950 190 W HA 0.691 5.350 4.660 -0.002 0.000 0.340 190 W C -1.102 175.542 176.519 0.209 0.000 1.139 190 W CA -0.926 56.617 57.345 0.331 0.000 1.188 190 W CB 0.970 30.667 29.460 0.396 0.000 1.426 190 W HN 0.204 nan 8.180 nan 0.000 0.531 191 L N 2.407 123.855 121.223 0.375 0.000 2.461 191 L HA 0.271 4.610 4.340 -0.001 0.000 0.272 191 L C 1.143 178.160 176.870 0.245 0.000 1.197 191 L CA 0.066 55.036 54.840 0.217 0.000 0.836 191 L CB 0.322 42.454 42.059 0.123 0.000 1.105 191 L HN 0.559 nan 8.230 nan 0.000 0.477 192 T N -1.813 112.839 114.554 0.164 0.000 2.881 192 T HA 0.362 4.711 4.350 -0.001 0.000 0.278 192 T C 0.109 174.870 174.700 0.102 0.000 0.982 192 T CA -0.848 61.335 62.100 0.138 0.000 0.989 192 T CB 1.257 70.189 68.868 0.106 0.000 1.058 192 T HN 0.644 nan 8.240 nan 0.000 0.529 193 T N 0.097 114.698 114.554 0.077 0.000 2.743 193 T HA 0.564 4.913 4.350 -0.001 0.000 0.293 193 T C -0.027 174.687 174.700 0.023 0.000 0.945 193 T CA -0.821 61.301 62.100 0.037 0.000 1.030 193 T CB -0.271 68.590 68.868 -0.012 0.000 0.912 193 T HN 0.582 nan 8.240 nan 0.000 0.483 194 I N 5.433 126.013 120.570 0.018 0.000 2.336 194 I HA 0.260 4.429 4.170 -0.001 0.000 0.292 194 I C -1.464 174.653 176.117 0.001 0.000 0.991 194 I CA -2.760 58.544 61.300 0.008 0.000 1.227 194 I CB 2.194 40.193 38.000 -0.001 0.000 1.366 194 I HN 0.440 nan 8.210 nan 0.000 0.466 195 P HA -0.103 nan 4.420 nan 0.000 0.215 195 P C -0.040 177.264 177.300 0.006 0.000 1.157 195 P CA 1.051 64.150 63.100 -0.003 0.000 0.863 195 P CB 0.181 31.881 31.700 0.001 0.000 0.787 196 E N -0.855 119.353 120.200 0.014 0.000 2.442 196 E HA -0.075 4.274 4.350 -0.001 0.000 0.260 196 E C 1.258 177.874 176.600 0.027 0.000 1.148 196 E CA 0.289 56.706 56.400 0.028 0.000 0.976 196 E CB 0.034 29.759 29.700 0.043 0.000 0.967 196 E HN -0.013 nan 8.360 nan 0.000 0.454 197 Q N 0.531 120.353 119.800 0.037 0.000 2.096 197 Q HA -0.020 4.319 4.340 -0.001 0.000 0.197 197 Q C 1.484 177.508 176.000 0.042 0.000 0.964 197 Q CA 1.813 57.635 55.803 0.032 0.000 0.838 197 Q CB 0.191 28.947 28.738 0.029 0.000 0.906 197 Q HN 0.432 nan 8.270 nan 0.000 0.444 198 S N -2.450 113.292 115.700 0.070 0.000 2.761 198 S HA 0.255 4.724 4.470 -0.001 0.000 0.273 198 S C -0.764 173.922 174.600 0.144 0.000 1.073 198 S CA -0.605 57.650 58.200 0.091 0.000 1.048 198 S CB 0.064 63.322 63.200 0.097 0.000 0.955 198 S HN 0.209 nan 8.310 nan 0.000 0.500 199 F N 3.058 123.009 119.950 0.002 0.000 2.499 199 F HA 0.583 5.109 4.527 -0.001 0.000 0.333 199 F C -0.575 175.228 175.800 0.005 0.000 1.138 199 F CA -0.455 57.547 58.000 0.003 0.000 0.945 199 F CB 1.884 40.884 39.000 0.001 0.000 1.181 199 F HN 0.161 nan 8.300 nan 0.000 0.435 200 Q N 4.601 124.204 119.800 -0.329 0.000 2.462 200 Q HA 0.337 4.676 4.340 -0.001 0.000 0.247 200 Q C 0.586 176.412 176.000 -0.290 0.000 1.044 200 Q CA -0.197 55.499 55.803 -0.179 0.000 0.803 200 Q CB 1.354 30.014 28.738 -0.130 0.000 1.190 200 Q HN 0.982 nan 8.270 nan 0.000 0.507 201 G N 2.332 111.110 108.800 -0.037 0.000 2.464 201 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.217 201 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.217 201 G C 0.213 175.125 174.900 0.020 0.000 1.138 201 G CA 0.493 45.629 45.100 0.060 0.000 0.793 201 G HN 0.533 nan 8.290 nan 0.000 0.539 202 T N 1.848 116.411 114.554 0.014 0.000 3.008 202 T HA 0.452 4.801 4.350 -0.001 0.000 0.328 202 T C -2.804 171.897 174.700 0.001 0.000 1.020 202 T CA -0.837 61.269 62.100 0.011 0.000 1.043 202 T CB 2.419 71.303 68.868 0.027 0.000 1.010 202 T HN -0.107 nan 8.240 nan 0.000 0.466 203 P HA 0.286 nan 4.420 nan 0.000 0.271 203 P C -0.397 176.908 177.300 0.007 0.000 1.216 203 P CA -0.332 62.766 63.100 -0.003 0.000 0.771 203 P CB 0.583 32.278 31.700 -0.007 0.000 0.864 204 S N 2.457 118.165 115.700 0.014 0.000 2.464 204 S HA 0.537 5.006 4.470 -0.001 0.000 0.313 204 S C 0.277 174.887 174.600 0.016 0.000 1.078 204 S CA -0.689 57.520 58.200 0.016 0.000 1.096 204 S CB -0.726 62.487 63.200 0.022 0.000 1.032 204 S HN 0.591 nan 8.310 nan 0.000 0.498 205 A N 3.908 126.734 122.820 0.009 0.000 2.583 205 A HA 0.390 4.709 4.320 -0.001 0.000 0.231 205 A C 0.367 177.950 177.584 -0.000 0.000 1.065 205 A CA 0.316 52.355 52.037 0.004 0.000 0.760 205 A CB 0.090 19.091 19.000 0.002 0.000 1.001 205 A HN 0.853 nan 8.150 nan 0.000 0.509 206 D N -1.651 118.741 120.400 -0.013 0.000 2.783 206 D HA 0.415 5.054 4.640 -0.001 0.000 0.253 206 D C -1.377 174.892 176.300 -0.052 0.000 1.206 206 D CA -0.115 53.867 54.000 -0.029 0.000 0.740 206 D CB 1.125 41.907 40.800 -0.030 0.000 1.313 206 D HN 0.433 nan 8.370 nan 0.000 0.427 207 T N 1.950 116.468 114.554 -0.060 0.000 2.792 207 T HA 0.613 4.962 4.350 -0.001 0.000 0.280 207 T C -0.323 174.315 174.700 -0.103 0.000 0.990 207 T CA -0.512 61.548 62.100 -0.066 0.000 0.960 207 T CB 0.581 69.427 68.868 -0.037 0.000 0.939 207 T HN 0.172 nan 8.240 nan 0.000 0.439 208 L N 3.665 124.806 121.223 -0.137 0.000 2.305 208 L HA 0.537 4.876 4.340 -0.001 0.000 0.284 208 L C 0.420 177.224 176.870 -0.110 0.000 1.013 208 L CA -1.141 53.586 54.840 -0.188 0.000 0.819 208 L CB 1.006 42.853 42.059 -0.353 0.000 1.227 208 L HN 0.255 nan 8.230 nan 0.000 0.417 209 K N 1.845 122.196 120.400 -0.083 0.000 2.090 209 K HA 0.503 4.822 4.320 -0.001 0.000 0.250 209 K C 0.011 176.586 176.600 -0.043 0.000 1.004 209 K CA -0.574 55.685 56.287 -0.046 0.000 0.919 209 K CB 1.555 34.036 32.500 -0.032 0.000 1.045 209 K HN 0.666 nan 8.250 nan 0.000 0.471 210 A N 0.874 123.680 122.820 -0.023 0.000 2.553 210 A HA 0.362 4.681 4.320 -0.001 0.000 0.258 210 A C 1.087 178.659 177.584 -0.020 0.000 1.069 210 A CA 1.323 53.351 52.037 -0.015 0.000 0.767 210 A CB -0.914 18.081 19.000 -0.008 0.000 0.997 210 A HN 0.851 nan 8.150 nan 0.000 0.512 211 G N 1.079 109.863 108.800 -0.027 0.000 3.826 211 G HA2 -0.114 3.845 3.960 -0.001 0.000 0.194 211 G HA3 -0.114 3.845 3.960 -0.001 0.000 0.194 211 G C 0.543 175.436 174.900 -0.013 0.000 2.087 211 G CA 0.136 45.224 45.100 -0.019 0.000 1.230 211 G HN 0.627 nan 8.290 nan 0.000 0.393 212 L N 2.551 123.778 121.223 0.007 0.000 2.395 212 L HA 0.382 4.721 4.340 -0.001 0.000 0.218 212 L C 2.734 179.701 176.870 0.161 0.000 1.130 212 L CA 0.853 55.750 54.840 0.095 0.000 0.826 212 L CB -0.653 41.494 42.059 0.146 0.000 0.941 212 L HN 0.497 nan 8.230 nan 0.000 0.451 213 I N -0.435 120.116 120.570 -0.032 0.000 2.103 213 I HA -0.458 3.711 4.170 -0.001 0.000 0.241 213 I C 2.653 178.618 176.117 -0.255 0.000 1.036 213 I CA 1.604 62.808 61.300 -0.161 0.000 1.300 213 I CB -0.437 37.426 38.000 -0.228 0.000 1.010 213 I HN 0.286 nan 8.210 nan 0.000 0.406 214 R N 0.208 120.514 120.500 -0.324 0.000 2.105 214 R HA -0.154 4.185 4.340 -0.001 0.000 0.239 214 R C 2.259 178.474 176.300 -0.142 0.000 1.135 214 R CA 2.024 57.901 56.100 -0.373 0.000 0.967 214 R CB -0.616 29.525 30.300 -0.265 0.000 0.861 214 R HN 0.586 nan 8.270 nan 0.000 0.442 215 T N -2.823 111.681 114.554 -0.084 0.000 3.113 215 T HA -0.059 4.290 4.350 -0.001 0.000 0.263 215 T C 0.964 175.515 174.700 -0.249 0.000 1.143 215 T CA 0.980 62.995 62.100 -0.142 0.000 1.090 215 T CB -0.176 68.578 68.868 -0.191 0.000 0.922 215 T HN 0.358 nan 8.240 nan 0.000 0.521 216 H N -0.102 118.900 119.070 -0.113 0.000 2.622 216 H HA 0.414 4.969 4.556 -0.002 0.000 0.269 216 H C 0.205 175.490 175.328 -0.071 0.000 0.977 216 H CA -0.363 55.634 56.048 -0.085 0.000 1.179 216 H CB 0.321 30.025 29.762 -0.097 0.000 1.458 216 H HN 0.327 nan 8.280 nan 0.000 0.531 217 I N 0.944 121.500 120.570 -0.023 0.000 2.331 217 I HA 0.099 4.268 4.170 -0.001 0.000 0.292 217 I C 0.707 176.926 176.117 0.170 0.000 0.998 217 I CA -0.482 60.838 61.300 0.033 0.000 1.267 217 I CB 1.304 39.178 38.000 -0.211 0.000 1.386 217 I HN 0.062 nan 8.210 nan 0.000 0.476 218 S N 6.842 122.678 115.700 0.227 0.000 2.558 218 S HA 0.166 4.636 4.470 -0.001 0.000 0.288 218 S C 0.295 175.031 174.600 0.226 0.000 1.318 218 S CA -0.268 58.057 58.200 0.209 0.000 1.056 218 S CB 0.343 63.682 63.200 0.233 0.000 0.853 218 S HN 0.409 nan 8.310 nan 0.000 0.505 219 R N 1.795 122.359 120.500 0.106 0.000 2.596 219 R HA 0.675 5.014 4.340 -0.001 0.000 0.267 219 R C 0.006 176.324 176.300 0.030 0.000 1.026 219 R CA -0.618 55.475 56.100 -0.011 0.000 1.087 219 R CB 0.265 30.509 30.300 -0.094 0.000 1.132 219 R HN 0.894 nan 8.270 nan 0.000 0.531 220 c N -1.515 117.056 118.600 -0.049 0.000 3.318 220 c HA 0.680 5.249 4.570 -0.001 0.000 0.322 220 c C -1.072 172.927 174.090 -0.153 0.000 1.398 220 c CA -0.905 55.331 56.329 -0.155 0.000 1.339 220 c CB 2.221 44.587 42.510 -0.241 0.000 1.668 220 c HN 0.684 nan 8.230 nan 0.000 0.462 221 Q N 0.289 119.944 119.800 -0.241 0.000 2.379 221 Q HA 0.665 5.004 4.340 -0.001 0.000 0.278 221 Q C -1.650 174.114 176.000 -0.393 0.000 1.068 221 Q CA -0.602 55.047 55.803 -0.256 0.000 0.816 221 Q CB 2.919 31.536 28.738 -0.201 0.000 1.387 221 Q HN 0.689 nan 8.270 nan 0.000 0.413 222 V N 1.595 121.148 119.914 -0.603 0.000 2.398 222 V HA 0.465 4.584 4.120 -0.001 0.000 0.286 222 V C -0.421 175.401 176.094 -0.452 0.000 1.026 222 V CA -0.377 61.493 62.300 -0.716 0.000 0.868 222 V CB 1.202 32.091 31.823 -1.557 0.000 0.982 222 V HN 0.850 nan 8.190 nan 0.000 0.443 223 c N 5.521 123.966 118.600 -0.259 0.000 2.614 223 c HA 0.851 5.420 4.570 -0.001 0.000 0.320 223 c C -0.132 174.039 174.090 0.136 0.000 1.200 223 c CA -0.878 55.421 56.329 -0.050 0.000 1.700 223 c CB 1.409 43.926 42.510 0.013 0.000 2.275 223 c HN 0.945 nan 8.230 nan 0.000 0.492 224 M N 1.747 121.437 119.600 0.151 0.000 2.433 224 M HA 0.416 4.895 4.480 -0.001 0.000 0.290 224 M C -0.867 175.327 176.300 -0.177 0.000 1.173 224 M CA -0.300 55.015 55.300 0.026 0.000 0.905 224 M CB 1.546 34.106 32.600 -0.067 0.000 1.692 224 M HN 0.761 nan 8.290 nan 0.000 0.462 225 K N 0.000 120.032 120.400 -0.613 0.000 2.780 225 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 225 K CA 0.000 55.863 56.287 -0.706 0.000 0.838 225 K CB 0.000 31.903 32.500 -0.995 0.000 1.064 225 K HN 0.000 nan 8.250 nan 0.000 0.543