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 1t61_1_C DATA FIRST_RESID 5 DATA SEQUENCE YLLVKHSQTD QEPMcPVGMN KLWSGYSLLY FEGQEKAHNQ DLGLAGScLA DATA SEQUENCE RFSTMPFLYc NPGDVcYYAS RNDKSYWLST TAPLPMMPVA EEDIRPYISR DATA SEQUENCE cSVcEAPAVA IAVHSQDVSI PHcPAGWRSL WIGYSFLMHT AAGDEGGGQS DATA SEQUENCE LVSPGScLED FRATPFIEcN GARGTcHYYA NKYSFWLTTI PEQSFQGTPS DATA SEQUENCE ADTLKAGLIR THISRcQVcM KN 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.900 175.900 0.000 0.000 1.272 5 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 5 Y CB 0.000 38.460 38.460 -0.000 0.000 1.050 6 L N 3.609 124.921 121.223 0.147 0.000 2.346 6 L HA 0.664 5.005 4.340 0.001 0.000 0.276 6 L C -1.236 175.671 176.870 0.062 0.000 1.006 6 L CA -1.029 53.846 54.840 0.057 0.000 0.817 6 L CB 1.985 44.046 42.059 0.002 0.000 1.272 6 L HN 0.480 nan 8.230 nan 0.000 0.421 7 L N 3.874 125.116 121.223 0.031 0.000 2.313 7 L HA 0.647 4.987 4.340 0.001 0.000 0.283 7 L C -0.782 176.097 176.870 0.015 0.000 1.013 7 L CA -0.265 54.615 54.840 0.067 0.000 0.816 7 L CB 1.853 43.970 42.059 0.096 0.000 1.236 7 L HN 0.274 nan 8.230 nan 0.000 0.419 8 V N 4.970 124.919 119.914 0.057 0.000 2.459 8 V HA 0.563 4.684 4.120 0.001 0.000 0.295 8 V C -0.308 175.765 176.094 -0.034 0.000 1.029 8 V CA -0.769 61.499 62.300 -0.053 0.000 0.874 8 V CB 1.603 33.404 31.823 -0.036 0.000 0.985 8 V HN 0.702 nan 8.190 nan 0.000 0.438 9 K N 3.504 123.763 120.400 -0.234 0.000 2.397 9 K HA 0.579 4.899 4.320 0.001 0.000 0.253 9 K C -1.262 175.076 176.600 -0.437 0.000 0.932 9 K CA -0.825 55.270 56.287 -0.319 0.000 0.795 9 K CB 1.889 34.207 32.500 -0.304 0.000 1.159 9 K HN 0.705 nan 8.250 nan 0.000 0.424 10 H N 1.186 120.179 119.070 -0.127 0.000 2.511 10 H HA 0.065 4.622 4.556 0.001 0.000 0.328 10 H C 0.846 176.111 175.328 -0.105 0.000 1.044 10 H CA -0.244 55.772 56.048 -0.052 0.000 1.212 10 H CB 2.017 31.796 29.762 0.029 0.000 1.428 10 H HN 0.790 nan 8.280 nan 0.000 0.483 11 S N 2.217 117.921 115.700 0.007 0.000 2.428 11 S HA -0.132 4.338 4.470 0.001 0.000 0.230 11 S C 0.810 175.411 174.600 0.002 0.000 1.014 11 S CA 0.504 58.684 58.200 -0.035 0.000 0.957 11 S CB 0.096 63.270 63.200 -0.044 0.000 0.784 11 S HN 0.773 nan 8.310 nan 0.000 0.499 12 Q N 0.802 120.635 119.800 0.056 0.000 2.489 12 Q HA -0.161 4.180 4.340 0.001 0.000 0.259 12 Q C 0.024 176.041 176.000 0.028 0.000 0.934 12 Q CA 1.073 56.909 55.803 0.054 0.000 1.131 12 Q CB -2.515 26.246 28.738 0.037 0.000 1.472 12 Q HN 0.937 nan 8.270 nan 0.000 0.560 13 T N -4.040 110.523 114.554 0.015 0.000 2.838 13 T HA 0.418 4.769 4.350 0.001 0.000 0.292 13 T C 0.207 174.899 174.700 -0.014 0.000 1.113 13 T CA -0.318 61.775 62.100 -0.011 0.000 1.008 13 T CB 1.499 70.351 68.868 -0.026 0.000 1.259 13 T HN 0.081 nan 8.240 nan 0.000 0.520 14 D N -0.229 120.150 120.400 -0.035 0.000 2.325 14 D HA 0.073 4.713 4.640 0.001 0.000 0.234 14 D C -0.125 176.145 176.300 -0.048 0.000 1.122 14 D CA -0.122 53.855 54.000 -0.039 0.000 0.850 14 D CB 0.040 40.808 40.800 -0.052 0.000 0.921 14 D HN 0.402 nan 8.370 nan 0.000 0.513 15 Q N 1.013 120.784 119.800 -0.048 0.000 2.333 15 Q HA 0.251 4.592 4.340 0.001 0.000 0.267 15 Q C -0.124 175.838 176.000 -0.063 0.000 1.012 15 Q CA -0.467 55.305 55.803 -0.052 0.000 0.824 15 Q CB 2.079 30.792 28.738 -0.042 0.000 1.290 15 Q HN 0.392 nan 8.270 nan 0.000 0.449 16 E N 3.472 123.627 120.200 -0.074 0.000 2.392 16 E HA 0.195 4.546 4.350 0.001 0.000 0.264 16 E C -2.038 174.519 176.600 -0.072 0.000 1.024 16 E CA -1.498 54.853 56.400 -0.082 0.000 0.903 16 E CB -0.117 29.535 29.700 -0.081 0.000 0.963 16 E HN 0.246 nan 8.360 nan 0.000 0.432 17 P HA 0.069 nan 4.420 nan 0.000 0.277 17 P C -0.488 176.764 177.300 -0.079 0.000 1.240 17 P CA -0.284 62.760 63.100 -0.093 0.000 0.798 17 P CB 0.728 32.347 31.700 -0.134 0.000 0.979 18 M N 1.222 120.784 119.600 -0.063 0.000 2.235 18 M HA 0.158 4.638 4.480 0.001 0.000 0.351 18 M C 0.230 176.506 176.300 -0.041 0.000 1.178 18 M CA -0.154 55.120 55.300 -0.043 0.000 1.143 18 M CB 0.452 33.036 32.600 -0.027 0.000 1.530 18 M HN 0.364 nan 8.290 nan 0.000 0.461 19 c N 4.593 123.175 118.600 -0.031 0.000 2.605 19 c HA 0.357 4.928 4.570 0.001 0.000 0.404 19 c C -1.576 172.518 174.090 0.006 0.000 1.284 19 c CA -0.679 55.639 56.329 -0.018 0.000 2.199 19 c CB 0.152 42.648 42.510 -0.024 0.000 2.647 19 c HN 0.577 nan 8.230 nan 0.000 0.604 20 P HA 0.038 nan 4.420 nan 0.000 0.266 20 P C -0.215 177.099 177.300 0.025 0.000 1.195 20 P CA 0.051 63.176 63.100 0.042 0.000 0.768 20 P CB 0.325 32.066 31.700 0.068 0.000 0.838 21 V N 3.374 123.301 119.914 0.022 0.000 2.720 21 V HA 0.202 4.322 4.120 0.001 0.000 0.307 21 V C 1.437 177.539 176.094 0.013 0.000 1.071 21 V CA 2.150 64.458 62.300 0.014 0.000 1.199 21 V CB -0.397 31.434 31.823 0.013 0.000 0.900 21 V HN 0.991 nan 8.190 nan 0.000 0.494 22 G N 4.908 113.715 108.800 0.010 0.000 2.213 22 G HA2 -0.238 3.723 3.960 0.001 0.000 0.236 22 G HA3 -0.238 3.723 3.960 0.001 0.000 0.236 22 G C 0.113 175.019 174.900 0.011 0.000 0.991 22 G CA 0.304 45.410 45.100 0.010 0.000 0.629 22 G HN 0.761 nan 8.290 nan 0.000 0.517 23 M N 1.942 121.549 119.600 0.012 0.000 2.149 23 M HA 0.344 4.824 4.480 0.001 0.000 0.342 23 M C -0.367 175.936 176.300 0.004 0.000 1.068 23 M CA -0.675 54.632 55.300 0.011 0.000 0.991 23 M CB 1.032 33.642 32.600 0.015 0.000 1.596 23 M HN 0.085 nan 8.290 nan 0.000 0.439 24 N N 3.126 121.829 118.700 0.005 0.000 2.518 24 N HA 0.125 4.866 4.740 0.001 0.000 0.266 24 N C -0.588 174.917 175.510 -0.009 0.000 1.196 24 N CA 0.027 53.080 53.050 0.005 0.000 0.947 24 N CB 1.117 39.612 38.487 0.014 0.000 1.098 24 N HN 0.524 nan 8.380 nan 0.000 0.450 25 K N 2.604 122.999 120.400 -0.008 0.000 2.248 25 K HA 0.203 4.524 4.320 0.001 0.000 0.281 25 K C 1.043 177.646 176.600 0.004 0.000 1.054 25 K CA -0.375 55.894 56.287 -0.031 0.000 0.903 25 K CB 0.528 33.013 32.500 -0.024 0.000 1.077 25 K HN 0.456 nan 8.250 nan 0.000 0.474 26 L N 3.586 124.788 121.223 -0.035 0.000 2.131 26 L HA 0.072 4.413 4.340 0.001 0.000 0.206 26 L C 0.288 177.354 176.870 0.327 0.000 1.087 26 L CA 0.544 55.454 54.840 0.116 0.000 0.767 26 L CB -0.302 41.805 42.059 0.080 0.000 0.917 26 L HN 0.776 nan 8.230 nan 0.000 0.441 27 W N -3.543 117.772 121.300 0.025 0.000 3.002 27 W HA 0.525 5.186 4.660 0.001 0.000 0.346 27 W C -1.512 175.015 176.519 0.013 0.000 1.158 27 W CA -0.989 56.371 57.345 0.026 0.000 1.150 27 W CB 0.309 29.796 29.460 0.045 0.000 1.446 27 W HN -0.465 nan 8.180 nan 0.000 0.564 28 S N 0.432 116.317 115.700 0.309 0.000 2.600 28 S HA 0.953 5.423 4.470 0.001 0.000 0.300 28 S C -0.123 174.647 174.600 0.283 0.000 1.087 28 S CA -0.016 58.272 58.200 0.146 0.000 0.965 28 S CB 1.729 64.949 63.200 0.033 0.000 1.089 28 S HN 1.235 nan 8.310 nan 0.000 0.496 29 G N 0.396 109.277 108.800 0.134 0.000 2.604 29 G HA2 0.545 4.505 3.960 0.001 0.000 0.242 29 G HA3 0.545 4.505 3.960 0.001 0.000 0.242 29 G C -2.278 172.545 174.900 -0.128 0.000 1.208 29 G CA -0.464 44.717 45.100 0.135 0.000 0.912 29 G HN 0.506 nan 8.290 nan 0.000 0.502 30 Y N 0.514 121.034 120.300 0.367 0.000 2.409 30 Y HA 0.578 5.129 4.550 0.001 0.000 0.339 30 Y C 0.566 176.821 175.900 0.592 0.000 1.033 30 Y CA -0.674 57.669 58.100 0.405 0.000 1.094 30 Y CB 2.393 41.059 38.460 0.344 0.000 1.210 30 Y HN 0.270 nan 8.280 nan 0.000 0.456 31 S N 3.721 119.830 115.700 0.681 0.000 2.437 31 S HA 0.139 4.610 4.470 0.001 0.000 0.304 31 S C -0.503 174.453 174.600 0.593 0.000 1.167 31 S CA -0.343 58.222 58.200 0.608 0.000 1.106 31 S CB -0.460 63.000 63.200 0.434 0.000 1.099 31 S HN 0.429 nan 8.310 nan 0.000 0.524 32 L N 5.253 126.696 121.223 0.368 0.000 2.265 32 L HA 0.393 4.733 4.340 0.001 0.000 0.288 32 L C 0.484 177.262 176.870 -0.153 0.000 1.058 32 L CA -0.010 54.764 54.840 -0.110 0.000 0.809 32 L CB 0.821 42.725 42.059 -0.258 0.000 1.179 32 L HN 0.541 nan 8.230 nan 0.000 0.429 33 L N 6.088 127.193 121.223 -0.197 0.000 2.185 33 L HA 0.344 4.684 4.340 0.001 0.000 0.198 33 L C -0.513 176.325 176.870 -0.053 0.000 1.079 33 L CA 0.909 55.683 54.840 -0.111 0.000 0.780 33 L CB -0.098 41.906 42.059 -0.090 0.000 0.955 33 L HN 0.770 nan 8.230 nan 0.000 0.462 34 Y N -4.435 115.684 120.300 -0.303 0.000 2.702 34 Y HA 0.561 5.112 4.550 0.001 0.000 0.336 34 Y C -1.544 174.345 175.900 -0.019 0.000 1.203 34 Y CA -2.312 55.620 58.100 -0.280 0.000 1.072 34 Y CB -0.041 38.313 38.460 -0.176 0.000 1.327 34 Y HN -0.182 nan 8.280 nan 0.000 0.456 35 F N 1.414 121.395 119.950 0.051 0.000 2.458 35 F HA 0.608 5.135 4.527 0.001 0.000 0.330 35 F C -0.071 175.802 175.800 0.121 0.000 1.082 35 F CA -1.448 56.558 58.000 0.009 0.000 0.995 35 F CB 2.039 40.859 39.000 -0.299 0.000 1.170 35 F HN 0.683 nan 8.300 nan 0.000 0.478 36 E N 0.817 121.246 120.200 0.382 0.000 2.235 36 E HA 0.577 4.927 4.350 0.001 0.000 0.252 36 E C -0.798 175.959 176.600 0.262 0.000 0.886 36 E CA -0.412 56.181 56.400 0.323 0.000 0.767 36 E CB 1.182 31.112 29.700 0.382 0.000 1.205 36 E HN 0.808 nan 8.360 nan 0.000 0.421 37 G N 3.187 112.054 108.800 0.112 0.000 2.544 37 G HA2 0.243 4.204 3.960 0.001 0.000 0.313 37 G HA3 0.243 4.204 3.960 0.001 0.000 0.313 37 G C -0.344 174.558 174.900 0.005 0.000 1.316 37 G CA -0.373 44.773 45.100 0.077 0.000 0.944 37 G HN 0.490 nan 8.290 nan 0.000 0.489 38 Q N 0.710 120.492 119.800 -0.029 0.000 2.468 38 Q HA -0.180 4.160 4.340 0.001 0.000 0.289 38 Q C 0.472 176.466 176.000 -0.010 0.000 1.299 38 Q CA 1.238 57.003 55.803 -0.063 0.000 0.838 38 Q CB -1.206 27.461 28.738 -0.119 0.000 1.195 38 Q HN 1.071 nan 8.270 nan 0.000 0.456 39 E N -1.864 118.357 120.200 0.035 0.000 2.722 39 E HA -0.225 4.125 4.350 0.001 0.000 0.265 39 E C -0.329 176.305 176.600 0.058 0.000 1.081 39 E CA 1.735 58.170 56.400 0.058 0.000 0.781 39 E CB -0.525 29.195 29.700 0.032 0.000 1.372 39 E HN 0.381 nan 8.360 nan 0.000 0.423 40 K N -0.018 120.419 120.400 0.062 0.000 2.463 40 K HA 0.729 5.049 4.320 0.001 0.000 0.255 40 K C -0.805 175.854 176.600 0.100 0.000 0.942 40 K CA -0.173 56.143 56.287 0.047 0.000 0.814 40 K CB 1.359 33.864 32.500 0.008 0.000 1.122 40 K HN 0.103 nan 8.250 nan 0.000 0.425 41 A N 3.311 126.188 122.820 0.096 0.000 2.388 41 A HA 0.389 4.710 4.320 0.001 0.000 0.257 41 A C -1.021 176.634 177.584 0.118 0.000 1.095 41 A CA -0.051 52.083 52.037 0.161 0.000 0.791 41 A CB 0.092 19.049 19.000 -0.072 0.000 1.029 41 A HN 0.817 nan 8.150 nan 0.000 0.489 42 H N 2.257 121.371 119.070 0.075 0.000 2.970 42 H HA 0.347 4.903 4.556 0.001 0.000 0.315 42 H C -0.653 174.648 175.328 -0.044 0.000 0.992 42 H CA -0.639 55.394 56.048 -0.025 0.000 1.363 42 H CB 0.356 30.097 29.762 -0.035 0.000 1.532 42 H HN 0.735 nan 8.280 nan 0.000 0.514 43 N N 3.437 121.822 118.700 -0.525 0.000 2.495 43 N HA 0.180 4.921 4.740 0.001 0.000 0.280 43 N C -0.669 174.513 175.510 -0.547 0.000 1.168 43 N CA -0.634 52.157 53.050 -0.432 0.000 0.978 43 N CB 1.325 39.628 38.487 -0.306 0.000 1.191 43 N HN 0.556 nan 8.380 nan 0.000 0.497 44 Q N 0.991 120.584 119.800 -0.346 0.000 2.333 44 Q HA 0.162 4.502 4.340 0.001 0.000 0.267 44 Q C -0.948 174.985 176.000 -0.112 0.000 1.012 44 Q CA -0.540 55.121 55.803 -0.237 0.000 0.824 44 Q CB 1.711 30.323 28.738 -0.211 0.000 1.290 44 Q HN 0.503 nan 8.270 nan 0.000 0.449 45 D N 2.968 123.334 120.400 -0.057 0.000 2.434 45 D HA -0.026 4.615 4.640 0.001 0.000 0.252 45 D C 0.883 177.226 176.300 0.073 0.000 1.185 45 D CA 0.182 54.181 54.000 -0.002 0.000 0.886 45 D CB 0.831 41.642 40.800 0.019 0.000 1.148 45 D HN 0.555 nan 8.370 nan 0.000 0.483 46 L N 3.323 124.601 121.223 0.092 0.000 2.450 46 L HA -0.056 4.284 4.340 0.001 0.000 0.224 46 L C 2.177 179.252 176.870 0.342 0.000 1.149 46 L CA 0.942 55.902 54.840 0.199 0.000 0.816 46 L CB -0.047 42.076 42.059 0.108 0.000 0.932 46 L HN 0.497 nan 8.230 nan 0.000 0.449 47 G N -0.781 108.156 108.800 0.228 0.000 2.986 47 G HA2 0.235 4.195 3.960 0.001 0.000 0.213 47 G HA3 0.235 4.195 3.960 0.001 0.000 0.213 47 G C 0.595 175.593 174.900 0.163 0.000 1.156 47 G CA -0.263 44.969 45.100 0.220 0.000 0.763 47 G HN 0.089 nan 8.290 nan 0.000 0.547 48 L N -0.077 121.234 121.223 0.148 0.000 2.334 48 L HA 0.504 4.844 4.340 0.001 0.000 0.272 48 L C 1.736 178.684 176.870 0.129 0.000 1.020 48 L CA -0.903 54.008 54.840 0.118 0.000 0.812 48 L CB 1.873 43.991 42.059 0.100 0.000 1.264 48 L HN 0.037 nan 8.230 nan 0.000 0.439 49 A N 1.873 124.761 122.820 0.112 0.000 2.076 49 A HA -0.111 4.209 4.320 0.001 0.000 0.220 49 A C 1.971 179.734 177.584 0.299 0.000 1.160 49 A CA 1.774 53.897 52.037 0.143 0.000 0.653 49 A CB -0.873 18.209 19.000 0.136 0.000 0.801 49 A HN 1.011 nan 8.150 nan 0.000 0.455 50 G N -0.196 108.740 108.800 0.227 0.000 2.509 50 G HA2 -0.084 3.877 3.960 0.001 0.000 0.218 50 G HA3 -0.084 3.877 3.960 0.001 0.000 0.218 50 G C 1.598 176.600 174.900 0.170 0.000 1.124 50 G CA 1.300 46.519 45.100 0.198 0.000 0.776 50 G HN 0.871 nan 8.290 nan 0.000 0.547 51 S N -1.834 113.981 115.700 0.191 0.000 2.593 51 S HA 0.125 4.595 4.470 0.001 0.000 0.217 51 S C 0.719 175.539 174.600 0.367 0.000 0.966 51 S CA -0.183 58.144 58.200 0.210 0.000 0.914 51 S CB -0.243 63.100 63.200 0.238 0.000 0.776 51 S HN 0.165 nan 8.310 nan 0.000 0.523 52 c N 2.396 121.226 118.600 0.383 0.000 2.317 52 c HA 0.661 5.231 4.570 0.001 0.000 0.306 52 c C -0.426 174.023 174.090 0.599 0.000 1.087 52 c CA -1.091 55.512 56.329 0.457 0.000 1.529 52 c CB -1.096 41.582 42.510 0.279 0.000 1.880 52 c HN 0.596 nan 8.230 nan 0.000 0.417 53 L N 5.250 126.812 121.223 0.565 0.000 2.265 53 L HA 0.465 4.806 4.340 0.001 0.000 0.288 53 L C 1.386 178.574 176.870 0.530 0.000 1.058 53 L CA 0.512 55.666 54.840 0.523 0.000 0.809 53 L CB 1.304 43.727 42.059 0.607 0.000 1.179 53 L HN 0.794 nan 8.230 nan 0.000 0.429 54 A N 5.801 128.809 122.820 0.313 0.000 1.908 54 A HA -0.077 4.243 4.320 0.001 0.000 0.218 54 A C 1.026 178.842 177.584 0.386 0.000 1.181 54 A CA 1.297 53.489 52.037 0.259 0.000 0.627 54 A CB -0.198 18.802 19.000 -0.001 0.000 0.818 54 A HN 0.680 nan 8.150 nan 0.000 0.445 55 R N -1.810 118.886 120.500 0.325 0.000 2.494 55 R HA 0.544 4.884 4.340 0.001 0.000 0.305 55 R C -1.231 175.198 176.300 0.215 0.000 0.959 55 R CA -0.589 55.667 56.100 0.260 0.000 0.864 55 R CB 1.548 31.932 30.300 0.139 0.000 1.159 55 R HN 0.350 nan 8.270 nan 0.000 0.446 56 F N 1.236 121.027 119.950 -0.266 0.000 2.378 56 F HA 0.566 5.094 4.527 0.001 0.000 0.325 56 F C -0.160 175.469 175.800 -0.285 0.000 1.097 56 F CA -0.014 57.670 58.000 -0.527 0.000 1.079 56 F CB 1.698 39.875 39.000 -1.372 0.000 1.240 56 F HN 0.449 nan 8.300 nan 0.000 0.519 57 S N 1.490 116.427 115.700 -1.272 0.000 2.578 57 S HA 0.189 4.660 4.470 0.001 0.000 0.285 57 S C 0.301 174.332 174.600 -0.948 0.000 1.126 57 S CA -0.104 57.622 58.200 -0.791 0.000 0.878 57 S CB 0.688 63.743 63.200 -0.241 0.000 1.091 57 S HN 1.001 nan 8.310 nan 0.000 0.450 58 T N 1.030 115.242 114.554 -0.571 0.000 2.929 58 T HA 0.047 4.398 4.350 0.001 0.000 0.271 58 T C 0.692 175.260 174.700 -0.220 0.000 1.085 58 T CA 1.112 63.035 62.100 -0.296 0.000 1.125 58 T CB -0.279 68.512 68.868 -0.128 0.000 0.874 58 T HN 0.452 nan 8.240 nan 0.000 0.494 59 M N 2.772 122.210 119.600 -0.271 0.000 1.960 59 M HA 0.405 4.886 4.480 0.001 0.000 0.271 59 M C -2.636 173.511 176.300 -0.256 0.000 0.862 59 M CA -3.245 51.811 55.300 -0.407 0.000 0.854 59 M CB 1.969 34.245 32.600 -0.541 0.000 1.575 59 M HN -0.211 nan 8.290 nan 0.000 0.375 60 P HA 0.162 nan 4.420 nan 0.000 0.255 60 P C -0.635 176.641 177.300 -0.040 0.000 1.248 60 P CA 0.385 63.459 63.100 -0.044 0.000 0.807 60 P CB -0.353 31.458 31.700 0.185 0.000 1.150 61 F N 0.003 119.848 119.950 -0.175 0.000 2.675 61 F HA 0.743 5.271 4.527 0.001 0.000 0.324 61 F C -1.156 174.712 175.800 0.114 0.000 1.106 61 F CA -1.824 56.110 58.000 -0.110 0.000 0.970 61 F CB 0.485 39.272 39.000 -0.355 0.000 1.385 61 F HN -0.276 nan 8.300 nan 0.000 0.489 62 L N 0.188 121.644 121.223 0.388 0.000 2.322 62 L HA 0.873 5.214 4.340 0.001 0.000 0.252 62 L C -1.428 175.695 176.870 0.421 0.000 1.055 62 L CA -1.564 53.486 54.840 0.349 0.000 0.849 62 L CB 1.476 43.697 42.059 0.270 0.000 1.446 62 L HN 0.941 nan 8.230 nan 0.000 0.416 63 Y N -1.847 118.588 120.300 0.226 0.000 2.588 63 Y HA 0.899 5.450 4.550 0.000 0.000 0.343 63 Y C -1.233 174.753 175.900 0.143 0.000 1.065 63 Y CA -1.470 56.739 58.100 0.181 0.000 1.038 63 Y CB 1.485 40.059 38.460 0.190 0.000 1.297 63 Y HN 0.897 nan 8.280 nan 0.000 0.467 64 c N 2.485 121.203 118.600 0.197 0.000 2.889 64 c HA 0.705 5.275 4.570 0.001 0.000 0.307 64 c C -0.747 173.463 174.090 0.200 0.000 1.251 64 c CA -0.871 55.488 56.329 0.051 0.000 1.593 64 c CB 1.357 43.877 42.510 0.015 0.000 2.104 64 c HN 1.000 nan 8.230 nan 0.000 0.476 65 N N -0.076 118.700 118.700 0.127 0.000 2.457 65 N HA 0.581 5.322 4.740 0.001 0.000 0.290 65 N C -2.570 172.983 175.510 0.072 0.000 1.232 65 N CA -1.662 51.477 53.050 0.149 0.000 0.852 65 N CB 0.131 38.733 38.487 0.191 0.000 1.313 65 N HN 0.205 nan 8.380 nan 0.000 0.522 66 P HA 0.065 nan 4.420 nan 0.000 0.231 66 P C 0.787 178.101 177.300 0.023 0.000 1.158 66 P CA 0.927 64.050 63.100 0.037 0.000 0.763 66 P CB -0.068 31.653 31.700 0.036 0.000 0.805 67 G N -0.801 108.014 108.800 0.025 0.000 3.262 67 G HA2 -0.038 3.923 3.960 0.001 0.000 0.228 67 G HA3 -0.038 3.923 3.960 0.001 0.000 0.228 67 G C -0.233 174.659 174.900 -0.013 0.000 1.197 67 G CA -0.157 44.949 45.100 0.010 0.000 0.819 67 G HN 0.050 nan 8.290 nan 0.000 0.531 68 D N -0.962 119.426 120.400 -0.019 0.000 2.716 68 D HA -0.147 4.493 4.640 0.001 0.000 0.239 68 D C -0.219 176.031 176.300 -0.083 0.000 1.125 68 D CA 0.665 54.640 54.000 -0.041 0.000 0.681 68 D CB -1.332 39.448 40.800 -0.034 0.000 1.070 68 D HN 0.214 nan 8.370 nan 0.000 0.432 69 V N 0.261 120.106 119.914 -0.116 0.000 2.638 69 V HA 0.516 4.636 4.120 0.001 0.000 0.306 69 V C 0.360 176.257 176.094 -0.330 0.000 1.052 69 V CA -0.717 61.438 62.300 -0.242 0.000 0.885 69 V CB 2.422 34.089 31.823 -0.259 0.000 0.999 69 V HN 0.345 nan 8.190 nan 0.000 0.424 70 c N 4.229 122.577 118.600 -0.421 0.000 2.507 70 c HA 0.764 5.334 4.570 0.001 0.000 0.319 70 c C -0.926 172.815 174.090 -0.581 0.000 1.208 70 c CA -1.008 55.078 56.329 -0.404 0.000 1.619 70 c CB 1.194 43.585 42.510 -0.198 0.000 2.230 70 c HN 0.773 nan 8.230 nan 0.000 0.492 71 Y N 0.963 121.013 120.300 -0.417 0.000 2.350 71 Y HA 0.488 5.038 4.550 0.000 0.000 0.338 71 Y C -0.375 175.433 175.900 -0.154 0.000 0.961 71 Y CA -0.550 57.358 58.100 -0.321 0.000 1.100 71 Y CB 1.045 39.217 38.460 -0.480 0.000 1.179 71 Y HN 0.727 nan 8.280 nan 0.000 0.454 72 Y N 2.136 122.435 120.300 -0.002 0.000 2.341 72 Y HA 0.560 5.111 4.550 0.001 0.000 0.338 72 Y C 0.483 176.361 175.900 -0.037 0.000 0.965 72 Y CA -0.797 57.279 58.100 -0.040 0.000 1.108 72 Y CB 1.363 39.784 38.460 -0.065 0.000 1.180 72 Y HN 0.829 nan 8.280 nan 0.000 0.458 73 A N 3.644 125.956 122.820 -0.846 0.000 2.704 73 A HA -0.247 4.073 4.320 0.001 0.000 0.299 73 A C 0.481 177.887 177.584 -0.296 0.000 1.507 73 A CA 1.498 53.131 52.037 -0.674 0.000 0.776 73 A CB -2.113 16.346 19.000 -0.902 0.000 1.027 73 A HN 0.697 nan 8.150 nan 0.000 0.475 74 S N -1.852 113.755 115.700 -0.155 0.000 2.754 74 S HA 0.401 4.872 4.470 0.001 0.000 0.247 74 S C 0.659 175.184 174.600 -0.125 0.000 1.031 74 S CA 0.352 58.498 58.200 -0.090 0.000 1.014 74 S CB 0.380 63.599 63.200 0.033 0.000 0.918 74 S HN 0.801 nan 8.310 nan 0.000 0.519 75 R N 1.126 121.572 120.500 -0.090 0.000 2.867 75 R HA 0.405 4.745 4.340 0.001 0.000 0.094 75 R C -0.855 175.405 176.300 -0.066 0.000 0.651 75 R CA -0.349 55.709 56.100 -0.069 0.000 0.468 75 R CB 0.251 30.555 30.300 0.007 0.000 0.402 75 R HN 0.128 nan 8.270 nan 0.000 0.328 76 N N 0.331 119.004 118.700 -0.044 0.000 2.547 76 N HA 0.164 4.904 4.740 0.001 0.000 0.285 76 N C -1.545 173.952 175.510 -0.022 0.000 1.600 76 N CA -0.175 52.848 53.050 -0.044 0.000 0.872 76 N CB 0.735 39.200 38.487 -0.036 0.000 1.412 76 N HN 0.231 nan 8.380 nan 0.000 0.489 77 D N 1.482 121.870 120.400 -0.020 0.000 2.423 77 D HA 0.316 4.956 4.640 0.001 0.000 0.255 77 D C 0.270 176.570 176.300 -0.002 0.000 1.174 77 D CA 0.384 54.414 54.000 0.049 0.000 1.008 77 D CB 1.176 42.067 40.800 0.152 0.000 1.101 77 D HN 0.285 nan 8.370 nan 0.000 0.516 78 K N -2.154 118.306 120.400 0.100 0.000 2.507 78 K HA 0.682 5.003 4.320 0.001 0.000 0.284 78 K C -1.371 175.289 176.600 0.100 0.000 1.038 78 K CA -0.940 55.348 56.287 0.002 0.000 0.903 78 K CB 1.427 33.877 32.500 -0.085 0.000 1.531 78 K HN 0.370 nan 8.250 nan 0.000 0.430 79 S N -0.448 115.225 115.700 -0.045 0.000 2.569 79 S HA 0.614 5.084 4.470 0.001 0.000 0.280 79 S C -1.480 172.959 174.600 -0.269 0.000 1.111 79 S CA -0.787 57.435 58.200 0.037 0.000 0.887 79 S CB 0.708 64.049 63.200 0.234 0.000 1.095 79 S HN 0.544 nan 8.310 nan 0.000 0.476 80 Y N -0.063 120.014 120.300 -0.371 0.000 2.425 80 Y HA 0.678 5.228 4.550 0.001 0.000 0.344 80 Y C -1.151 174.531 175.900 -0.363 0.000 0.969 80 Y CA -0.507 57.435 58.100 -0.264 0.000 1.052 80 Y CB 1.655 39.751 38.460 -0.606 0.000 1.215 80 Y HN 0.806 nan 8.280 nan 0.000 0.451 81 W N 3.071 124.552 121.300 0.301 0.000 2.950 81 W HA 0.590 5.250 4.660 0.001 0.000 0.340 81 W C -1.360 175.325 176.519 0.277 0.000 1.139 81 W CA -0.935 56.580 57.345 0.283 0.000 1.188 81 W CB 0.854 30.518 29.460 0.341 0.000 1.426 81 W HN 0.176 nan 8.180 nan 0.000 0.531 82 L N 2.726 124.204 121.223 0.425 0.000 2.456 82 L HA 0.330 4.670 4.340 0.001 0.000 0.272 82 L C 0.728 177.789 176.870 0.319 0.000 1.189 82 L CA 0.545 55.563 54.840 0.297 0.000 0.846 82 L CB 0.221 42.364 42.059 0.139 0.000 1.111 82 L HN 0.534 nan 8.230 nan 0.000 0.475 83 S N 1.007 116.866 115.700 0.265 0.000 2.759 83 S HA 0.878 5.348 4.470 0.001 0.000 0.310 83 S C -0.002 174.697 174.600 0.164 0.000 1.123 83 S CA -0.102 58.244 58.200 0.244 0.000 0.959 83 S CB 1.586 64.979 63.200 0.320 0.000 1.172 83 S HN 0.754 nan 8.310 nan 0.000 0.539 84 T N -2.395 112.238 114.554 0.132 0.000 2.893 84 T HA 0.476 4.826 4.350 0.001 0.000 0.281 84 T C 1.117 175.824 174.700 0.012 0.000 1.027 84 T CA 0.119 62.242 62.100 0.038 0.000 0.953 84 T CB 0.246 69.094 68.868 -0.033 0.000 1.434 84 T HN 0.927 nan 8.240 nan 0.000 0.597 85 T N -1.774 112.752 114.554 -0.046 0.000 3.169 85 T HA 0.450 4.800 4.350 0.001 0.000 0.250 85 T C 0.919 175.553 174.700 -0.110 0.000 1.111 85 T CA -0.116 61.945 62.100 -0.065 0.000 1.010 85 T CB -0.910 67.921 68.868 -0.061 0.000 0.984 85 T HN 0.955 nan 8.240 nan 0.000 0.537 86 A N 3.931 126.631 122.820 -0.200 0.000 2.546 86 A HA 0.409 4.729 4.320 0.001 0.000 0.243 86 A C -1.600 175.901 177.584 -0.138 0.000 1.063 86 A CA -1.194 50.620 52.037 -0.373 0.000 0.757 86 A CB -0.236 18.108 19.000 -1.093 0.000 0.991 86 A HN 0.412 nan 8.150 nan 0.000 0.503 87 P HA 0.044 nan 4.420 nan 0.000 0.265 87 P C -0.397 177.003 177.300 0.166 0.000 1.193 87 P CA 0.159 63.275 63.100 0.026 0.000 0.765 87 P CB 0.341 32.048 31.700 0.012 0.000 0.823 88 L N 5.124 126.344 121.223 -0.004 0.000 2.584 88 L HA 0.080 4.421 4.340 0.001 0.000 0.272 88 L C -1.132 175.797 176.870 0.098 0.000 1.195 88 L CA -1.262 53.559 54.840 -0.032 0.000 0.920 88 L CB -0.573 41.337 42.059 -0.249 0.000 1.173 88 L HN 0.313 nan 8.230 nan 0.000 0.489 89 P HA 0.155 nan 4.420 nan 0.000 0.277 89 P C 0.181 177.570 177.300 0.150 0.000 1.240 89 P CA -0.586 62.592 63.100 0.129 0.000 0.798 89 P CB 1.194 32.925 31.700 0.052 0.000 0.979 90 M N 0.419 120.062 119.600 0.071 0.000 2.558 90 M HA 0.095 4.575 4.480 0.001 0.000 0.255 90 M C 0.847 177.154 176.300 0.012 0.000 1.113 90 M CA 1.144 56.483 55.300 0.065 0.000 1.097 90 M CB -0.244 32.370 32.600 0.024 0.000 1.426 90 M HN 0.427 nan 8.290 nan 0.000 0.488 91 M N -2.236 117.282 119.600 -0.136 0.000 2.569 91 M HA 0.617 5.097 4.480 0.001 0.000 0.279 91 M C -2.934 172.957 176.300 -0.681 0.000 1.253 91 M CA -2.180 52.873 55.300 -0.413 0.000 0.867 91 M CB 1.051 33.526 32.600 -0.208 0.000 1.727 91 M HN -0.374 nan 8.290 nan 0.000 0.467 92 P HA 0.089 nan 4.420 nan 0.000 0.265 92 P C -0.711 176.407 177.300 -0.303 0.000 1.187 92 P CA -0.347 62.398 63.100 -0.592 0.000 0.766 92 P CB 0.315 31.803 31.700 -0.355 0.000 0.820 93 V N -0.057 119.704 119.914 -0.255 0.000 2.539 93 V HA 0.828 4.948 4.120 0.001 0.000 0.292 93 V C -0.068 175.950 176.094 -0.127 0.000 1.045 93 V CA -1.081 61.108 62.300 -0.186 0.000 0.945 93 V CB 1.085 32.757 31.823 -0.251 0.000 0.993 93 V HN 0.603 nan 8.190 nan 0.000 0.464 94 A N 2.333 125.106 122.820 -0.080 0.000 2.355 94 A HA 0.759 5.079 4.320 0.001 0.000 0.324 94 A C 0.389 177.954 177.584 -0.031 0.000 1.117 94 A CA -0.087 51.918 52.037 -0.053 0.000 0.785 94 A CB 0.720 19.691 19.000 -0.049 0.000 1.254 94 A HN 1.159 nan 8.150 nan 0.000 0.453 95 E N -0.371 119.818 120.200 -0.019 0.000 3.428 95 E HA -0.391 3.959 4.350 0.001 0.000 0.443 95 E C 1.100 177.692 176.600 -0.014 0.000 1.604 95 E CA 1.861 58.257 56.400 -0.007 0.000 1.328 95 E CB -0.734 28.961 29.700 -0.009 0.000 1.408 95 E HN 0.858 nan 8.360 nan 0.000 0.437 96 E N 1.242 121.435 120.200 -0.013 0.000 2.171 96 E HA -0.187 4.163 4.350 0.001 0.000 0.197 96 E C 1.363 177.957 176.600 -0.009 0.000 0.997 96 E CA 2.025 58.416 56.400 -0.016 0.000 0.810 96 E CB -0.265 29.430 29.700 -0.008 0.000 0.738 96 E HN 0.330 nan 8.360 nan 0.000 0.467 97 D N -0.476 119.926 120.400 0.004 0.000 2.350 97 D HA -0.088 4.553 4.640 0.001 0.000 0.216 97 D C 1.731 178.086 176.300 0.092 0.000 0.968 97 D CA 0.531 54.557 54.000 0.043 0.000 0.894 97 D CB -0.057 40.762 40.800 0.031 0.000 0.909 97 D HN 0.373 nan 8.370 nan 0.000 0.520 98 I N 0.302 120.879 120.570 0.012 0.000 2.353 98 I HA -0.171 3.999 4.170 0.001 0.000 0.248 98 I C 2.557 178.658 176.117 -0.027 0.000 1.119 98 I CA 0.383 61.673 61.300 -0.016 0.000 1.417 98 I CB -0.103 37.828 38.000 -0.115 0.000 1.078 98 I HN -0.108 nan 8.210 nan 0.000 0.421 99 R N 1.227 121.666 120.500 -0.102 0.000 2.133 99 R HA -0.221 4.120 4.340 0.001 0.000 0.245 99 R C -0.550 175.708 176.300 -0.071 0.000 1.137 99 R CA 2.354 58.374 56.100 -0.132 0.000 0.947 99 R CB -1.321 28.932 30.300 -0.078 0.000 0.865 99 R HN 0.255 nan 8.270 nan 0.000 0.437 100 P HA -0.108 nan 4.420 nan 0.000 0.225 100 P C 0.154 177.308 177.300 -0.243 0.000 1.148 100 P CA 1.191 64.199 63.100 -0.153 0.000 0.779 100 P CB -0.014 31.552 31.700 -0.223 0.000 0.780 101 Y N -1.166 119.101 120.300 -0.055 0.000 2.517 101 Y HA 0.063 4.613 4.550 0.001 0.000 0.281 101 Y C 1.148 177.038 175.900 -0.016 0.000 1.125 101 Y CA -0.070 58.021 58.100 -0.015 0.000 1.283 101 Y CB 0.022 38.470 38.460 -0.020 0.000 1.042 101 Y HN -0.151 nan 8.280 nan 0.000 0.547 102 I N 0.148 120.736 120.570 0.030 0.000 2.325 102 I HA 0.090 4.261 4.170 0.001 0.000 0.291 102 I C 0.676 176.864 176.117 0.118 0.000 1.019 102 I CA -0.632 60.691 61.300 0.038 0.000 1.302 102 I CB 0.820 38.680 38.000 -0.233 0.000 1.401 102 I HN -0.104 nan 8.210 nan 0.000 0.485 103 S N 7.127 122.942 115.700 0.191 0.000 2.568 103 S HA 0.264 4.734 4.470 0.001 0.000 0.282 103 S C 0.250 174.954 174.600 0.174 0.000 1.338 103 S CA -0.323 57.979 58.200 0.169 0.000 1.045 103 S CB 0.451 63.773 63.200 0.204 0.000 0.873 103 S HN 0.438 nan 8.310 nan 0.000 0.516 104 R N 1.452 121.996 120.500 0.073 0.000 2.758 104 R HA 0.683 5.023 4.340 0.001 0.000 0.265 104 R C -0.231 176.088 176.300 0.033 0.000 1.016 104 R CA -0.619 55.467 56.100 -0.024 0.000 1.040 104 R CB 0.498 30.722 30.300 -0.128 0.000 1.152 104 R HN 0.887 nan 8.270 nan 0.000 0.503 105 c N -2.164 116.424 118.600 -0.021 0.000 3.236 105 c HA 0.860 5.430 4.570 0.001 0.000 0.312 105 c C -0.414 173.593 174.090 -0.138 0.000 1.374 105 c CA -0.872 55.389 56.329 -0.112 0.000 1.455 105 c CB 1.912 44.328 42.510 -0.157 0.000 1.834 105 c HN 0.652 nan 8.230 nan 0.000 0.460 106 S N -0.026 115.542 115.700 -0.221 0.000 2.548 106 S HA 0.710 5.181 4.470 0.001 0.000 0.276 106 S C -1.068 173.334 174.600 -0.331 0.000 1.129 106 S CA -0.449 57.614 58.200 -0.229 0.000 0.931 106 S CB 1.792 64.897 63.200 -0.159 0.000 1.068 106 S HN 0.803 nan 8.310 nan 0.000 0.480 107 V N 2.514 122.122 119.914 -0.510 0.000 2.347 107 V HA 0.420 4.540 4.120 0.001 0.000 0.280 107 V C -0.323 175.543 176.094 -0.380 0.000 1.021 107 V CA -0.528 61.417 62.300 -0.592 0.000 0.847 107 V CB 0.581 31.640 31.823 -1.274 0.000 0.990 107 V HN 1.055 nan 8.190 nan 0.000 0.444 108 c N 3.559 122.032 118.600 -0.212 0.000 2.435 108 c HA 0.540 5.111 4.570 0.001 0.000 0.333 108 c C 0.322 174.375 174.090 -0.062 0.000 1.202 108 c CA -1.060 55.204 56.329 -0.109 0.000 1.830 108 c CB 1.046 43.526 42.510 -0.051 0.000 2.326 108 c HN 0.892 nan 8.230 nan 0.000 0.507 109 E N 1.245 121.427 120.200 -0.030 0.000 2.194 109 E HA 0.532 4.882 4.350 0.001 0.000 0.284 109 E C -0.231 176.389 176.600 0.034 0.000 1.035 109 E CA -0.022 56.381 56.400 0.006 0.000 0.836 109 E CB 0.701 30.407 29.700 0.010 0.000 1.070 109 E HN 0.862 nan 8.360 nan 0.000 0.401 110 A N 4.884 127.747 122.820 0.072 0.000 2.330 110 A HA 0.520 4.840 4.320 0.001 0.000 0.329 110 A C -2.086 175.572 177.584 0.125 0.000 1.135 110 A CA -1.416 50.670 52.037 0.081 0.000 0.817 110 A CB 0.919 19.963 19.000 0.073 0.000 1.269 110 A HN 0.566 nan 8.150 nan 0.000 0.469 111 P HA 0.155 nan 4.420 nan 0.000 0.220 111 P C 0.322 177.629 177.300 0.011 0.000 1.152 111 P CA 1.740 64.873 63.100 0.055 0.000 0.812 111 P CB 0.306 31.999 31.700 -0.012 0.000 0.792 112 A N -1.349 121.386 122.820 -0.141 0.000 2.524 112 A HA 0.587 4.908 4.320 0.001 0.000 0.289 112 A C -0.855 176.445 177.584 -0.473 0.000 1.248 112 A CA -0.536 51.210 52.037 -0.486 0.000 0.712 112 A CB 0.711 19.453 19.000 -0.429 0.000 1.312 112 A HN -0.108 nan 8.150 nan 0.000 0.441 113 V N -1.519 118.049 119.914 -0.577 0.000 2.649 113 V HA 0.739 4.860 4.120 0.001 0.000 0.292 113 V C 0.319 176.381 176.094 -0.053 0.000 1.055 113 V CA -0.002 62.152 62.300 -0.244 0.000 1.023 113 V CB 0.626 32.346 31.823 -0.171 0.000 0.992 113 V HN 1.852 nan 8.190 nan 0.000 0.480 114 A N 6.262 129.097 122.820 0.025 0.000 2.317 114 A HA 0.901 5.222 4.320 0.001 0.000 0.327 114 A C -0.234 177.384 177.584 0.057 0.000 1.178 114 A CA -0.709 51.358 52.037 0.050 0.000 0.817 114 A CB 0.816 19.808 19.000 -0.014 0.000 1.189 114 A HN 1.590 nan 8.150 nan 0.000 0.489 115 I N -1.417 119.180 120.570 0.044 0.000 3.108 115 I HA 0.946 5.117 4.170 0.001 0.000 0.312 115 I C -0.156 175.869 176.117 -0.153 0.000 1.095 115 I CA -1.296 59.980 61.300 -0.040 0.000 1.000 115 I CB 2.299 40.243 38.000 -0.093 0.000 1.229 115 I HN 0.648 nan 8.210 nan 0.000 0.454 116 A N 2.367 125.101 122.820 -0.144 0.000 2.350 116 A HA 0.818 5.138 4.320 0.001 0.000 0.324 116 A C -0.606 176.816 177.584 -0.270 0.000 1.118 116 A CA -0.570 51.328 52.037 -0.231 0.000 0.783 116 A CB 1.590 20.514 19.000 -0.126 0.000 1.236 116 A HN 1.102 nan 8.150 nan 0.000 0.457 117 V N 0.114 119.794 119.914 -0.390 0.000 2.680 117 V HA 0.709 4.829 4.120 0.001 0.000 0.309 117 V C -0.736 175.088 176.094 -0.450 0.000 1.052 117 V CA -0.676 61.442 62.300 -0.303 0.000 0.908 117 V CB 1.591 33.275 31.823 -0.232 0.000 1.001 117 V HN 0.880 nan 8.190 nan 0.000 0.431 118 H N 2.867 121.918 119.070 -0.032 0.000 2.538 118 H HA 0.461 5.017 4.556 0.001 0.000 0.353 118 H C 0.575 175.900 175.328 -0.006 0.000 1.109 118 H CA 0.131 56.181 56.048 0.003 0.000 1.192 118 H CB 2.483 32.263 29.762 0.031 0.000 1.555 118 H HN 0.886 nan 8.280 nan 0.000 0.518 119 S N 1.454 117.215 115.700 0.102 0.000 2.483 119 S HA -0.069 4.401 4.470 0.001 0.000 0.221 119 S C 0.559 175.192 174.600 0.055 0.000 1.030 119 S CA -0.036 58.193 58.200 0.048 0.000 0.925 119 S CB 0.176 63.382 63.200 0.010 0.000 0.795 119 S HN 0.730 nan 8.310 nan 0.000 0.511 120 Q N 0.569 120.423 119.800 0.089 0.000 2.475 120 Q HA -0.206 4.135 4.340 0.001 0.000 0.280 120 Q C -0.872 175.151 176.000 0.039 0.000 1.234 120 Q CA 1.110 56.954 55.803 0.069 0.000 0.873 120 Q CB -1.921 26.845 28.738 0.045 0.000 1.256 120 Q HN 0.806 nan 8.270 nan 0.000 0.475 121 D N -2.363 118.056 120.400 0.031 0.000 2.615 121 D HA 0.352 4.992 4.640 0.001 0.000 0.267 121 D C 0.724 177.016 176.300 -0.012 0.000 1.236 121 D CA -0.017 53.983 54.000 -0.000 0.000 0.839 121 D CB 1.526 42.320 40.800 -0.010 0.000 1.380 121 D HN -0.070 nan 8.370 nan 0.000 0.433 122 V N -1.043 118.848 119.914 -0.039 0.000 3.041 122 V HA 0.193 4.314 4.120 0.001 0.000 0.260 122 V C 0.652 176.719 176.094 -0.046 0.000 1.105 122 V CA 0.561 62.829 62.300 -0.053 0.000 1.125 122 V CB -0.365 31.410 31.823 -0.080 0.000 0.730 122 V HN 0.302 nan 8.190 nan 0.000 0.479 123 S N 1.105 116.782 115.700 -0.039 0.000 2.528 123 S HA 0.539 5.009 4.470 0.001 0.000 0.277 123 S C 0.058 174.638 174.600 -0.034 0.000 1.297 123 S CA -0.292 57.886 58.200 -0.037 0.000 1.052 123 S CB 0.773 63.947 63.200 -0.043 0.000 0.917 123 S HN 0.408 nan 8.310 nan 0.000 0.492 124 I N 6.054 126.608 120.570 -0.028 0.000 2.517 124 I HA 0.152 4.323 4.170 0.001 0.000 0.285 124 I C -1.626 174.495 176.117 0.007 0.000 1.106 124 I CA -1.708 59.578 61.300 -0.023 0.000 1.402 124 I CB 0.380 38.370 38.000 -0.015 0.000 1.399 124 I HN 0.367 nan 8.210 nan 0.000 0.535 125 P HA 0.101 nan 4.420 nan 0.000 0.275 125 P C -0.566 176.776 177.300 0.070 0.000 1.227 125 P CA 0.017 63.114 63.100 -0.005 0.000 0.781 125 P CB 0.547 32.222 31.700 -0.043 0.000 0.906 126 H N 0.196 119.220 119.070 -0.077 0.000 2.679 126 H HA 0.141 4.698 4.556 0.001 0.000 0.369 126 H C 0.323 175.584 175.328 -0.111 0.000 1.178 126 H CA -0.642 55.360 56.048 -0.076 0.000 1.419 126 H CB 0.769 30.498 29.762 -0.056 0.000 1.458 126 H HN 0.446 nan 8.280 nan 0.000 0.605 127 c N 3.106 121.694 118.600 -0.021 0.000 2.534 127 c HA 0.158 4.728 4.570 0.001 0.000 0.385 127 c C -1.559 172.463 174.090 -0.114 0.000 1.264 127 c CA -1.169 55.097 56.329 -0.105 0.000 2.342 127 c CB 0.137 42.617 42.510 -0.050 0.000 2.564 127 c HN 0.649 nan 8.230 nan 0.000 0.603 128 P HA 0.189 nan 4.420 nan 0.000 0.269 128 P C -0.692 176.616 177.300 0.013 0.000 1.217 128 P CA 0.151 63.082 63.100 -0.281 0.000 0.783 128 P CB 0.348 31.591 31.700 -0.762 0.000 0.898 129 A N 1.785 124.654 122.820 0.081 0.000 2.511 129 A HA 0.429 4.750 4.320 0.001 0.000 0.242 129 A C 1.458 179.208 177.584 0.277 0.000 1.069 129 A CA 0.723 52.843 52.037 0.139 0.000 0.763 129 A CB -1.316 17.739 19.000 0.091 0.000 1.001 129 A HN 0.878 nan 8.150 nan 0.000 0.498 130 G N 0.404 109.325 108.800 0.202 0.000 2.175 130 G HA2 -0.222 3.739 3.960 0.001 0.000 0.244 130 G HA3 -0.222 3.739 3.960 0.001 0.000 0.244 130 G C -0.271 174.689 174.900 0.100 0.000 0.982 130 G CA 0.355 45.536 45.100 0.135 0.000 0.641 130 G HN 0.829 nan 8.290 nan 0.000 0.527 131 W N 1.090 122.357 121.300 -0.054 0.000 2.689 131 W HA 0.791 5.451 4.660 0.001 0.000 0.340 131 W C 0.619 177.093 176.519 -0.075 0.000 1.060 131 W CA -1.100 56.205 57.345 -0.068 0.000 1.218 131 W CB 0.895 30.310 29.460 -0.076 0.000 1.410 131 W HN 0.398 nan 8.180 nan 0.000 0.528 132 R N 0.576 121.158 120.500 0.136 0.000 2.732 132 R HA 0.782 5.122 4.340 0.001 0.000 0.278 132 R C -0.140 176.180 176.300 0.034 0.000 0.976 132 R CA -0.876 55.254 56.100 0.050 0.000 0.963 132 R CB 1.749 32.055 30.300 0.010 0.000 1.150 132 R HN 0.318 nan 8.270 nan 0.000 0.478 133 S N 1.730 117.426 115.700 -0.006 0.000 2.548 133 S HA 0.196 4.667 4.470 0.001 0.000 0.277 133 S C 0.689 175.285 174.600 -0.008 0.000 1.315 133 S CA -0.750 57.431 58.200 -0.033 0.000 1.050 133 S CB 0.438 63.614 63.200 -0.040 0.000 0.918 133 S HN 0.693 nan 8.310 nan 0.000 0.497 134 L N 3.126 124.321 121.223 -0.046 0.000 2.388 134 L HA 0.417 4.757 4.340 0.001 0.000 0.209 134 L C 0.060 177.096 176.870 0.277 0.000 1.061 134 L CA -0.089 54.795 54.840 0.073 0.000 0.834 134 L CB 0.141 42.198 42.059 -0.003 0.000 1.029 134 L HN 0.881 nan 8.230 nan 0.000 0.473 135 W N 0.134 121.448 121.300 0.022 0.000 3.064 135 W HA 0.529 5.190 4.660 0.001 0.000 0.328 135 W C -1.807 174.722 176.519 0.016 0.000 1.210 135 W CA -1.785 55.575 57.345 0.025 0.000 1.178 135 W CB -0.009 29.476 29.460 0.043 0.000 1.416 135 W HN -0.076 nan 8.180 nan 0.000 0.568 136 I N 0.930 121.701 120.570 0.335 0.000 2.740 136 I HA 1.096 5.266 4.170 0.001 0.000 0.303 136 I C 0.133 176.417 176.117 0.277 0.000 1.044 136 I CA -0.684 60.720 61.300 0.172 0.000 1.064 136 I CB 1.984 40.018 38.000 0.057 0.000 1.249 136 I HN 1.025 nan 8.210 nan 0.000 0.433 137 G N 3.113 112.005 108.800 0.154 0.000 2.677 137 G HA2 0.508 4.469 3.960 0.001 0.000 0.283 137 G HA3 0.508 4.469 3.960 0.001 0.000 0.283 137 G C -2.179 172.700 174.900 -0.036 0.000 1.221 137 G CA -0.636 44.580 45.100 0.194 0.000 0.851 137 G HN 0.576 nan 8.290 nan 0.000 0.504 138 Y N 0.302 120.840 120.300 0.397 0.000 2.468 138 Y HA 0.564 5.114 4.550 0.001 0.000 0.342 138 Y C 0.508 176.826 175.900 0.696 0.000 1.021 138 Y CA -0.738 57.646 58.100 0.474 0.000 1.079 138 Y CB 2.477 41.192 38.460 0.424 0.000 1.226 138 Y HN 0.281 nan 8.280 nan 0.000 0.460 139 S N 3.525 119.711 115.700 0.810 0.000 2.686 139 S HA 0.063 4.533 4.470 0.001 0.000 0.324 139 S C -0.735 174.295 174.600 0.716 0.000 1.172 139 S CA -0.214 58.413 58.200 0.711 0.000 1.127 139 S CB -0.892 62.604 63.200 0.493 0.000 1.338 139 S HN 0.405 nan 8.310 nan 0.000 0.547 140 F N 4.759 124.867 119.950 0.264 0.000 2.413 140 F HA 0.367 4.895 4.527 0.001 0.000 0.359 140 F C 0.426 176.103 175.800 -0.205 0.000 1.122 140 F CA -1.420 56.371 58.000 -0.348 0.000 1.160 140 F CB 0.437 39.215 39.000 -0.370 0.000 1.146 140 F HN 0.394 nan 8.300 nan 0.000 0.514 141 L N 6.911 127.890 121.223 -0.406 0.000 2.189 141 L HA 0.357 4.697 4.340 0.001 0.000 0.199 141 L C 0.190 176.716 176.870 -0.573 0.000 1.074 141 L CA 1.297 55.902 54.840 -0.392 0.000 0.783 141 L CB -0.172 41.782 42.059 -0.175 0.000 0.955 141 L HN 0.684 nan 8.230 nan 0.000 0.460 142 M N -2.290 116.975 119.600 -0.559 0.000 3.008 142 M HA 0.432 4.913 4.480 0.001 0.000 0.271 142 M C -1.659 174.517 176.300 -0.206 0.000 1.265 142 M CA -0.831 54.129 55.300 -0.566 0.000 0.817 142 M CB 2.267 34.495 32.600 -0.620 0.000 1.638 142 M HN 0.150 nan 8.290 nan 0.000 0.479 143 H N -1.224 117.716 119.070 -0.217 0.000 3.042 143 H HA 0.795 5.351 4.556 0.001 0.000 0.346 143 H C -2.011 173.318 175.328 0.001 0.000 1.294 143 H CA -0.333 55.770 56.048 0.090 0.000 1.141 143 H CB 1.777 31.427 29.762 -0.187 0.000 1.872 143 H HN 1.009 nan 8.280 nan 0.000 0.541 144 T N -1.343 113.451 114.554 0.400 0.000 2.894 144 T HA 0.819 5.169 4.350 0.001 0.000 0.309 144 T C -0.337 174.621 174.700 0.431 0.000 1.208 144 T CA -0.020 62.239 62.100 0.265 0.000 1.016 144 T CB 2.268 71.315 68.868 0.299 0.000 1.192 144 T HN 1.070 nan 8.240 nan 0.000 0.491 145 A N 1.574 124.580 122.820 0.310 0.000 2.686 145 A HA 0.983 5.303 4.320 0.001 0.000 0.178 145 A C 0.634 178.370 177.584 0.253 0.000 1.076 145 A CA -0.148 52.103 52.037 0.355 0.000 1.681 145 A CB -0.314 18.985 19.000 0.498 0.000 2.250 145 A HN 1.853 nan 8.150 nan 0.000 0.846 146 A N -0.119 122.878 122.820 0.295 0.000 2.565 146 A HA 0.490 4.810 4.320 0.001 0.000 0.237 146 A C 1.604 179.275 177.584 0.146 0.000 1.053 146 A CA 1.281 53.434 52.037 0.194 0.000 0.755 146 A CB -1.284 17.850 19.000 0.223 0.000 0.980 146 A HN 2.703 nan 8.150 nan 0.000 0.506 147 G N 2.348 111.206 108.800 0.097 0.000 2.611 147 G HA2 -0.317 3.643 3.960 0.001 0.000 0.301 147 G HA3 -0.317 3.643 3.960 0.001 0.000 0.301 147 G C 0.268 175.221 174.900 0.087 0.000 1.233 147 G CA 1.131 46.277 45.100 0.077 0.000 0.993 147 G HN 1.799 nan 8.290 nan 0.000 0.553 148 D N 0.398 120.834 120.400 0.060 0.000 2.571 148 D HA 0.297 4.937 4.640 0.001 0.000 0.239 148 D C 0.273 176.568 176.300 -0.008 0.000 1.267 148 D CA -0.050 53.977 54.000 0.044 0.000 0.823 148 D CB 0.167 40.980 40.800 0.020 0.000 1.056 148 D HN 0.411 nan 8.370 nan 0.000 0.494 149 E N 0.394 120.602 120.200 0.014 0.000 2.349 149 E HA 0.615 4.965 4.350 0.001 0.000 0.265 149 E C 0.791 177.296 176.600 -0.160 0.000 1.064 149 E CA -0.073 56.300 56.400 -0.045 0.000 0.886 149 E CB 1.631 31.375 29.700 0.073 0.000 1.036 149 E HN 0.373 nan 8.360 nan 0.000 0.413 150 G N -0.565 107.957 108.800 -0.463 0.000 2.566 150 G HA2 0.473 4.434 3.960 0.001 0.000 0.138 150 G HA3 0.473 4.434 3.960 0.001 0.000 0.138 150 G C -0.291 173.958 174.900 -1.084 0.000 1.133 150 G CA 0.236 44.803 45.100 -0.888 0.000 1.037 150 G HN 0.818 nan 8.290 nan 0.000 0.491 151 G N -2.144 105.864 108.800 -1.320 0.000 2.335 151 G HA2 0.798 4.758 3.960 0.001 0.000 0.291 151 G HA3 0.798 4.758 3.960 0.001 0.000 0.291 151 G C -0.307 173.943 174.900 -1.083 0.000 1.261 151 G CA 0.932 45.438 45.100 -0.990 0.000 0.871 151 G HN 2.236 nan 8.290 nan 0.000 0.491 152 G N -1.628 106.791 108.800 -0.636 0.000 2.600 152 G HA2 0.603 4.563 3.960 0.001 0.000 0.293 152 G HA3 0.603 4.563 3.960 0.001 0.000 0.293 152 G C -1.733 172.955 174.900 -0.353 0.000 1.408 152 G CA -0.419 44.360 45.100 -0.534 0.000 0.782 152 G HN 0.548 nan 8.290 nan 0.000 0.482 153 Q N -0.232 119.353 119.800 -0.358 0.000 2.248 153 Q HA 0.621 4.962 4.340 0.001 0.000 0.263 153 Q C -0.154 175.752 176.000 -0.155 0.000 1.007 153 Q CA -0.796 54.878 55.803 -0.215 0.000 0.877 153 Q CB 1.740 30.366 28.738 -0.187 0.000 1.315 153 Q HN 0.531 nan 8.270 nan 0.000 0.454 154 S N 0.906 116.560 115.700 -0.076 0.000 2.489 154 S HA 0.220 4.690 4.470 0.001 0.000 0.277 154 S C 1.115 175.711 174.600 -0.007 0.000 1.230 154 S CA -0.442 57.729 58.200 -0.048 0.000 1.053 154 S CB 0.106 63.297 63.200 -0.015 0.000 0.955 154 S HN 0.582 nan 8.310 nan 0.000 0.488 155 L N 4.855 126.059 121.223 -0.031 0.000 2.456 155 L HA 0.018 4.359 4.340 0.001 0.000 0.224 155 L C 2.038 179.014 176.870 0.177 0.000 1.148 155 L CA 0.491 55.341 54.840 0.017 0.000 0.825 155 L CB -0.265 41.717 42.059 -0.129 0.000 0.937 155 L HN 0.634 nan 8.230 nan 0.000 0.450 156 V N -1.818 118.146 119.914 0.083 0.000 3.650 156 V HA 0.082 4.202 4.120 0.001 0.000 0.271 156 V C 1.186 177.312 176.094 0.053 0.000 1.281 156 V CA 0.090 62.423 62.300 0.056 0.000 1.120 156 V CB 0.642 32.475 31.823 0.017 0.000 0.856 156 V HN 0.328 nan 8.190 nan 0.000 0.443 157 S N 0.296 116.043 115.700 0.079 0.000 2.562 157 S HA 0.349 4.820 4.470 0.001 0.000 0.275 157 S C -1.357 173.317 174.600 0.124 0.000 1.281 157 S CA -0.961 57.292 58.200 0.089 0.000 1.045 157 S CB 1.450 64.702 63.200 0.086 0.000 0.962 157 S HN 0.242 nan 8.310 nan 0.000 0.503 158 P HA 0.024 nan 4.420 nan 0.000 0.223 158 P C 1.321 178.835 177.300 0.357 0.000 1.144 158 P CA 0.876 64.079 63.100 0.173 0.000 0.783 158 P CB -0.139 31.669 31.700 0.180 0.000 0.771 159 G N -0.096 108.884 108.800 0.301 0.000 2.509 159 G HA2 -0.196 3.765 3.960 0.001 0.000 0.218 159 G HA3 -0.196 3.765 3.960 0.001 0.000 0.218 159 G C 1.407 176.502 174.900 0.326 0.000 1.124 159 G CA 0.881 46.173 45.100 0.321 0.000 0.776 159 G HN 0.413 nan 8.290 nan 0.000 0.547 160 S N -1.893 113.982 115.700 0.292 0.000 2.593 160 S HA 0.144 4.614 4.470 0.001 0.000 0.217 160 S C 0.658 175.554 174.600 0.493 0.000 0.966 160 S CA -0.169 58.217 58.200 0.310 0.000 0.914 160 S CB -0.208 63.127 63.200 0.225 0.000 0.776 160 S HN 0.172 nan 8.310 nan 0.000 0.523 161 c N 2.611 121.502 118.600 0.485 0.000 2.409 161 c HA 0.603 5.173 4.570 0.001 0.000 0.297 161 c C -0.387 174.086 174.090 0.639 0.000 1.083 161 c CA -1.140 55.501 56.329 0.520 0.000 1.515 161 c CB -1.239 41.448 42.510 0.295 0.000 1.869 161 c HN 0.614 nan 8.230 nan 0.000 0.413 162 L N 5.637 127.216 121.223 0.594 0.000 2.292 162 L HA 0.360 4.701 4.340 0.001 0.000 0.284 162 L C 1.403 178.559 176.870 0.476 0.000 1.065 162 L CA -0.038 55.083 54.840 0.468 0.000 0.806 162 L CB 1.184 43.467 42.059 0.374 0.000 1.175 162 L HN 0.663 nan 8.230 nan 0.000 0.431 163 E N 0.795 121.167 120.200 0.287 0.000 2.110 163 E HA -0.166 4.185 4.350 0.001 0.000 0.193 163 E C -0.111 176.695 176.600 0.344 0.000 0.988 163 E CA 1.047 57.606 56.400 0.266 0.000 0.804 163 E CB 0.171 29.899 29.700 0.047 0.000 0.745 163 E HN 0.498 nan 8.360 nan 0.000 0.458 164 D N -0.568 119.982 120.400 0.250 0.000 2.344 164 D HA 0.117 4.757 4.640 0.001 0.000 0.239 164 D C -1.336 175.010 176.300 0.077 0.000 1.064 164 D CA -0.666 53.437 54.000 0.171 0.000 0.829 164 D CB 0.571 41.413 40.800 0.069 0.000 1.129 164 D HN -0.172 nan 8.370 nan 0.000 0.506 165 F N 4.419 124.165 119.950 -0.339 0.000 2.471 165 F HA 0.424 4.951 4.527 0.001 0.000 0.353 165 F C -0.211 175.372 175.800 -0.362 0.000 1.113 165 F CA 0.056 57.659 58.000 -0.661 0.000 1.262 165 F CB 0.434 38.581 39.000 -1.421 0.000 1.146 165 F HN 0.144 nan 8.300 nan 0.000 0.578 166 R N 4.724 124.448 120.500 -1.294 0.000 2.564 166 R HA 0.410 4.751 4.340 0.001 0.000 0.284 166 R C 0.329 176.070 176.300 -0.931 0.000 1.031 166 R CA -0.167 55.460 56.100 -0.789 0.000 0.904 166 R CB 1.391 31.519 30.300 -0.288 0.000 1.199 166 R HN 0.794 nan 8.270 nan 0.000 0.443 167 A N 1.413 123.891 122.820 -0.570 0.000 1.972 167 A HA -0.054 4.267 4.320 0.001 0.000 0.219 167 A C 0.487 178.056 177.584 -0.025 0.000 1.169 167 A CA 1.436 53.353 52.037 -0.200 0.000 0.635 167 A CB 0.087 19.068 19.000 -0.032 0.000 0.810 167 A HN 0.552 nan 8.150 nan 0.000 0.446 168 T N 0.599 115.099 114.554 -0.090 0.000 3.141 168 T HA 0.380 4.730 4.350 0.001 0.000 0.377 168 T C -2.385 172.306 174.700 -0.016 0.000 1.258 168 T CA -0.816 61.249 62.100 -0.058 0.000 1.263 168 T CB 1.725 70.519 68.868 -0.122 0.000 1.066 168 T HN 0.237 nan 8.240 nan 0.000 0.546 169 P HA 0.127 nan 4.420 nan 0.000 0.245 169 P C -0.177 177.278 177.300 0.258 0.000 1.212 169 P CA 0.118 63.264 63.100 0.077 0.000 0.774 169 P CB -0.229 31.388 31.700 -0.138 0.000 0.999 170 F N -1.457 118.598 119.950 0.176 0.000 2.643 170 F HA 0.710 5.237 4.527 0.001 0.000 0.314 170 F C -1.213 174.704 175.800 0.194 0.000 1.096 170 F CA -2.223 55.896 58.000 0.199 0.000 0.953 170 F CB 0.870 39.973 39.000 0.172 0.000 1.345 170 F HN -0.309 nan 8.300 nan 0.000 0.468 171 I N 0.927 121.615 120.570 0.196 0.000 2.785 171 I HA 0.435 4.605 4.170 0.001 0.000 0.302 171 I C -1.290 174.900 176.117 0.121 0.000 1.069 171 I CA -0.725 60.458 61.300 -0.195 0.000 1.045 171 I CB 2.186 39.962 38.000 -0.372 0.000 1.236 171 I HN 0.941 nan 8.210 nan 0.000 0.429 172 E N 5.598 125.758 120.200 -0.067 0.000 2.175 172 E HA 0.402 4.753 4.350 0.001 0.000 0.278 172 E C -1.773 174.744 176.600 -0.138 0.000 0.969 172 E CA -0.625 55.641 56.400 -0.224 0.000 0.796 172 E CB 1.302 30.968 29.700 -0.057 0.000 1.104 172 E HN 0.623 nan 8.360 nan 0.000 0.395 173 c N 4.405 122.912 118.600 -0.156 0.000 2.319 173 c HA 0.354 4.924 4.570 0.001 0.000 0.323 173 c C 0.272 174.311 174.090 -0.085 0.000 1.277 173 c CA -1.007 55.311 56.329 -0.019 0.000 1.517 173 c CB 0.324 42.922 42.510 0.146 0.000 2.206 173 c HN 0.723 nan 8.230 nan 0.000 0.486 174 N N 2.317 120.989 118.700 -0.046 0.000 3.091 174 N HA 0.137 4.877 4.740 0.001 0.000 0.301 174 N C 1.327 176.783 175.510 -0.090 0.000 1.325 174 N CA 0.769 53.784 53.050 -0.058 0.000 1.143 174 N CB 0.315 38.799 38.487 -0.005 0.000 1.450 174 N HN 1.074 nan 8.380 nan 0.000 0.542 175 G N 2.348 111.072 108.800 -0.127 0.000 2.723 175 G HA2 -0.492 3.468 3.960 0.001 0.000 0.356 175 G HA3 -0.492 3.468 3.960 0.001 0.000 0.356 175 G C 1.211 175.987 174.900 -0.208 0.000 1.164 175 G CA 1.308 46.285 45.100 -0.205 0.000 0.939 175 G HN 0.518 nan 8.290 nan 0.000 0.570 176 A N -0.301 122.394 122.820 -0.208 0.000 2.070 176 A HA 0.075 4.396 4.320 0.001 0.000 0.220 176 A C 2.409 179.920 177.584 -0.122 0.000 1.159 176 A CA 2.067 53.990 52.037 -0.190 0.000 0.656 176 A CB -0.361 18.535 19.000 -0.174 0.000 0.800 176 A HN 0.592 nan 8.150 nan 0.000 0.453 177 R N -1.495 118.948 120.500 -0.095 0.000 2.148 177 R HA 0.045 4.385 4.340 0.001 0.000 0.223 177 R C 1.426 177.690 176.300 -0.059 0.000 1.088 177 R CA 0.705 56.766 56.100 -0.065 0.000 0.985 177 R CB -0.262 30.011 30.300 -0.045 0.000 0.880 177 R HN 0.721 nan 8.270 nan 0.000 0.451 178 G N 1.217 109.977 108.800 -0.067 0.000 2.176 178 G HA2 -0.281 3.680 3.960 0.001 0.000 0.252 178 G HA3 -0.281 3.680 3.960 0.001 0.000 0.252 178 G C 0.088 174.969 174.900 -0.031 0.000 1.024 178 G CA 0.666 45.737 45.100 -0.048 0.000 0.755 178 G HN 0.483 nan 8.290 nan 0.000 0.507 179 T N -3.167 111.366 114.554 -0.035 0.000 2.906 179 T HA 0.745 5.096 4.350 0.001 0.000 0.295 179 T C -0.099 174.583 174.700 -0.030 0.000 1.075 179 T CA -0.286 61.789 62.100 -0.042 0.000 1.005 179 T CB 2.878 71.713 68.868 -0.056 0.000 1.136 179 T HN 0.786 nan 8.240 nan 0.000 0.498 180 c N 1.132 119.691 118.600 -0.068 0.000 2.889 180 c HA 0.999 5.569 4.570 0.001 0.000 0.307 180 c C -0.676 173.340 174.090 -0.123 0.000 1.251 180 c CA -0.458 55.823 56.329 -0.080 0.000 1.593 180 c CB 1.266 43.718 42.510 -0.096 0.000 2.104 180 c HN 1.237 nan 8.230 nan 0.000 0.476 181 H N -1.050 117.822 119.070 -0.331 0.000 2.950 181 H HA 0.433 4.990 4.556 0.001 0.000 0.307 181 H C -2.166 172.829 175.328 -0.554 0.000 1.403 181 H CA -0.667 55.100 56.048 -0.468 0.000 1.145 181 H CB 0.644 30.074 29.762 -0.553 0.000 1.844 181 H HN 0.627 nan 8.280 nan 0.000 0.515 182 Y N 2.097 121.846 120.300 -0.918 0.000 2.342 182 Y HA 0.375 4.925 4.550 0.001 0.000 0.338 182 Y C -0.650 174.690 175.900 -0.933 0.000 0.965 182 Y CA -0.314 57.382 58.100 -0.673 0.000 1.159 182 Y CB 0.714 38.915 38.460 -0.431 0.000 1.157 182 Y HN 0.382 nan 8.280 nan 0.000 0.486 183 Y N 0.324 120.509 120.300 -0.193 0.000 2.419 183 Y HA 0.449 4.999 4.550 0.001 0.000 0.328 183 Y C 1.163 177.008 175.900 -0.091 0.000 1.162 183 Y CA -0.689 57.331 58.100 -0.133 0.000 1.174 183 Y CB 1.638 40.077 38.460 -0.034 0.000 1.228 183 Y HN 0.705 nan 8.280 nan 0.000 0.473 184 A N 1.269 124.140 122.820 0.086 0.000 2.125 184 A HA -0.207 4.113 4.320 0.001 0.000 0.219 184 A C 1.522 179.044 177.584 -0.103 0.000 1.156 184 A CA 1.729 53.760 52.037 -0.011 0.000 0.671 184 A CB -0.752 18.255 19.000 0.011 0.000 0.794 184 A HN 0.828 nan 8.150 nan 0.000 0.459 185 N N -0.163 118.500 118.700 -0.062 0.000 2.383 185 N HA 0.009 4.750 4.740 0.001 0.000 0.192 185 N C -0.132 175.217 175.510 -0.267 0.000 1.141 185 N CA 0.103 53.036 53.050 -0.194 0.000 0.851 185 N CB -0.262 38.208 38.487 -0.029 0.000 0.976 185 N HN 0.332 nan 8.380 nan 0.000 0.465 186 K N 0.604 120.922 120.400 -0.136 0.000 2.379 186 K HA 0.137 4.457 4.320 0.001 0.000 0.284 186 K C -0.960 175.599 176.600 -0.069 0.000 1.044 186 K CA 0.159 56.457 56.287 0.018 0.000 0.974 186 K CB 0.479 32.947 32.500 -0.054 0.000 0.962 186 K HN 0.181 nan 8.250 nan 0.000 0.474 187 Y N 0.193 120.713 120.300 0.367 0.000 2.477 187 Y HA 0.186 4.736 4.550 0.001 0.000 0.347 187 Y C 0.088 176.235 175.900 0.411 0.000 0.981 187 Y CA -1.047 57.194 58.100 0.235 0.000 1.033 187 Y CB 2.292 40.805 38.460 0.088 0.000 1.245 187 Y HN 0.587 nan 8.280 nan 0.000 0.455 188 S N 2.117 118.091 115.700 0.458 0.000 2.503 188 S HA 0.763 5.233 4.470 0.001 0.000 0.301 188 S C -1.356 173.376 174.600 0.220 0.000 1.087 188 S CA -0.661 57.865 58.200 0.542 0.000 1.042 188 S CB 1.091 64.676 63.200 0.641 0.000 1.043 188 S HN 0.375 nan 8.310 nan 0.000 0.489 189 F N 1.142 121.151 119.950 0.100 0.000 2.520 189 F HA 0.740 5.268 4.527 0.001 0.000 0.322 189 F C -0.729 174.991 175.800 -0.134 0.000 1.103 189 F CA -0.732 57.312 58.000 0.073 0.000 0.926 189 F CB 1.458 40.441 39.000 -0.028 0.000 1.154 189 F HN 0.656 nan 8.300 nan 0.000 0.453 190 W N 2.786 124.310 121.300 0.373 0.000 2.962 190 W HA 0.699 5.359 4.660 0.001 0.000 0.341 190 W C -1.187 175.462 176.519 0.217 0.000 1.155 190 W CA -0.918 56.631 57.345 0.339 0.000 1.165 190 W CB 0.942 30.650 29.460 0.413 0.000 1.435 190 W HN 0.205 nan 8.180 nan 0.000 0.546 191 L N 2.273 123.727 121.223 0.385 0.000 2.439 191 L HA 0.323 4.663 4.340 0.001 0.000 0.269 191 L C 1.111 178.132 176.870 0.252 0.000 1.179 191 L CA -0.090 54.883 54.840 0.222 0.000 0.828 191 L CB 0.404 42.538 42.059 0.125 0.000 1.106 191 L HN 0.550 nan 8.230 nan 0.000 0.467 192 T N -1.895 112.759 114.554 0.167 0.000 2.847 192 T HA 0.334 4.684 4.350 0.001 0.000 0.279 192 T C 0.150 174.910 174.700 0.101 0.000 0.984 192 T CA -0.812 61.372 62.100 0.140 0.000 0.988 192 T CB 1.234 70.164 68.868 0.104 0.000 1.040 192 T HN 0.650 nan 8.240 nan 0.000 0.528 193 T N 0.150 114.749 114.554 0.075 0.000 2.738 193 T HA 0.538 4.888 4.350 0.001 0.000 0.298 193 T C 0.017 174.730 174.700 0.021 0.000 0.962 193 T CA -0.819 61.298 62.100 0.029 0.000 0.972 193 T CB -0.539 68.312 68.868 -0.029 0.000 0.928 193 T HN 0.578 nan 8.240 nan 0.000 0.474 194 I N 5.697 126.277 120.570 0.016 0.000 2.342 194 I HA 0.240 4.411 4.170 0.001 0.000 0.291 194 I C -1.341 174.777 176.117 0.001 0.000 1.010 194 I CA -2.641 58.664 61.300 0.009 0.000 1.308 194 I CB 1.950 39.950 38.000 -0.000 0.000 1.400 194 I HN 0.427 nan 8.210 nan 0.000 0.488 195 P HA -0.092 nan 4.420 nan 0.000 0.216 195 P C -0.093 177.211 177.300 0.006 0.000 1.153 195 P CA 1.023 64.123 63.100 0.001 0.000 0.848 195 P CB 0.196 31.901 31.700 0.008 0.000 0.787 196 E N -0.841 119.368 120.200 0.014 0.000 2.422 196 E HA -0.035 4.316 4.350 0.001 0.000 0.260 196 E C 1.231 177.846 176.600 0.025 0.000 1.108 196 E CA 0.159 56.576 56.400 0.028 0.000 0.943 196 E CB 0.091 29.818 29.700 0.046 0.000 0.961 196 E HN -0.053 nan 8.360 nan 0.000 0.443 197 Q N 0.688 120.508 119.800 0.033 0.000 2.123 197 Q HA -0.071 4.269 4.340 0.001 0.000 0.199 197 Q C 0.923 176.945 176.000 0.037 0.000 0.966 197 Q CA 1.882 57.701 55.803 0.026 0.000 0.845 197 Q CB 0.265 29.016 28.738 0.022 0.000 0.907 197 Q HN 0.549 nan 8.270 nan 0.000 0.439 198 S N -3.161 112.581 115.700 0.070 0.000 2.583 198 S HA 0.234 4.705 4.470 0.001 0.000 0.264 198 S C -0.351 174.346 174.600 0.161 0.000 1.008 198 S CA -0.690 57.563 58.200 0.089 0.000 1.435 198 S CB -0.025 63.226 63.200 0.085 0.000 1.236 198 S HN 0.129 nan 8.310 nan 0.000 0.669 199 F N 2.493 122.442 119.950 -0.003 0.000 2.617 199 F HA 0.581 5.109 4.527 0.001 0.000 0.325 199 F C -0.809 174.992 175.800 0.001 0.000 1.179 199 F CA -0.302 57.697 58.000 -0.001 0.000 0.965 199 F CB 2.044 41.043 39.000 -0.003 0.000 1.232 199 F HN 0.199 nan 8.300 nan 0.000 0.461 200 Q N 4.382 123.965 119.800 -0.361 0.000 2.523 200 Q HA 0.356 4.696 4.340 0.001 0.000 0.251 200 Q C 0.341 176.155 176.000 -0.309 0.000 1.033 200 Q CA -0.216 55.467 55.803 -0.200 0.000 0.746 200 Q CB 1.287 29.950 28.738 -0.125 0.000 1.189 200 Q HN 0.972 nan 8.270 nan 0.000 0.508 201 G N 1.790 110.502 108.800 -0.146 0.000 2.880 201 G HA2 0.024 3.984 3.960 0.001 0.000 0.209 201 G HA3 0.024 3.984 3.960 0.001 0.000 0.209 201 G C 0.180 175.075 174.900 -0.009 0.000 1.157 201 G CA 0.300 45.365 45.100 -0.058 0.000 0.779 201 G HN 0.494 nan 8.290 nan 0.000 0.539 202 T N 1.996 116.547 114.554 -0.005 0.000 3.135 202 T HA 0.393 4.744 4.350 0.001 0.000 0.357 202 T C -2.760 171.938 174.700 -0.003 0.000 1.112 202 T CA -0.842 61.261 62.100 0.004 0.000 1.290 202 T CB 2.274 71.156 68.868 0.024 0.000 1.018 202 T HN -0.085 nan 8.240 nan 0.000 0.527 203 P HA 0.344 nan 4.420 nan 0.000 0.271 203 P C -0.437 176.866 177.300 0.004 0.000 1.218 203 P CA -0.377 62.719 63.100 -0.006 0.000 0.780 203 P CB 0.626 32.320 31.700 -0.010 0.000 0.901 204 S N 1.674 117.380 115.700 0.010 0.000 2.461 204 S HA 0.587 5.057 4.470 0.001 0.000 0.322 204 S C -0.021 174.585 174.600 0.010 0.000 1.063 204 S CA -0.691 57.516 58.200 0.011 0.000 1.120 204 S CB -0.397 62.813 63.200 0.016 0.000 0.968 204 S HN 0.584 nan 8.310 nan 0.000 0.467 205 A N 3.980 126.804 122.820 0.006 0.000 2.561 205 A HA 0.388 4.708 4.320 0.001 0.000 0.234 205 A C 0.210 177.791 177.584 -0.004 0.000 1.055 205 A CA 0.299 52.337 52.037 0.002 0.000 0.756 205 A CB 0.058 19.058 19.000 0.000 0.000 0.986 205 A HN 0.843 nan 8.150 nan 0.000 0.505 206 D N -0.718 119.674 120.400 -0.012 0.000 2.717 206 D HA 0.545 5.185 4.640 0.001 0.000 0.223 206 D C -1.280 174.992 176.300 -0.046 0.000 1.240 206 D CA -0.064 53.918 54.000 -0.031 0.000 0.801 206 D CB 1.675 42.451 40.800 -0.040 0.000 1.556 206 D HN 0.360 nan 8.370 nan 0.000 0.462 207 T N 2.429 116.948 114.554 -0.058 0.000 2.809 207 T HA 0.550 4.900 4.350 0.001 0.000 0.284 207 T C -0.432 174.212 174.700 -0.093 0.000 0.992 207 T CA -0.505 61.560 62.100 -0.058 0.000 0.957 207 T CB 0.523 69.370 68.868 -0.034 0.000 0.942 207 T HN 0.178 nan 8.240 nan 0.000 0.439 208 L N 3.343 124.498 121.223 -0.112 0.000 2.307 208 L HA 0.579 4.919 4.340 0.001 0.000 0.284 208 L C 0.280 177.093 176.870 -0.094 0.000 1.023 208 L CA -0.946 53.800 54.840 -0.157 0.000 0.810 208 L CB 1.567 43.476 42.059 -0.250 0.000 1.231 208 L HN 0.346 nan 8.230 nan 0.000 0.423 209 K N 1.549 121.899 120.400 -0.084 0.000 2.095 209 K HA 0.635 4.956 4.320 0.001 0.000 0.252 209 K C -0.062 176.508 176.600 -0.050 0.000 0.977 209 K CA -0.672 55.585 56.287 -0.050 0.000 0.900 209 K CB 1.672 34.148 32.500 -0.039 0.000 1.060 209 K HN 0.687 nan 8.250 nan 0.000 0.449 210 A N 1.088 123.890 122.820 -0.031 0.000 2.573 210 A HA 0.305 4.625 4.320 0.001 0.000 0.250 210 A C 1.107 178.672 177.584 -0.033 0.000 1.049 210 A CA 1.323 53.344 52.037 -0.026 0.000 0.767 210 A CB -1.022 17.969 19.000 -0.016 0.000 0.965 210 A HN 0.925 nan 8.150 nan 0.000 0.514 211 G N 0.994 109.770 108.800 -0.040 0.000 2.352 211 G HA2 -0.151 3.809 3.960 0.001 0.000 0.204 211 G HA3 -0.151 3.809 3.960 0.001 0.000 0.204 211 G C 0.307 175.188 174.900 -0.031 0.000 1.004 211 G CA 0.146 45.227 45.100 -0.032 0.000 0.648 211 G HN 0.887 nan 8.290 nan 0.000 0.491 212 L N 1.295 122.491 121.223 -0.045 0.000 3.014 212 L HA 0.545 4.885 4.340 0.001 0.000 0.263 212 L C 2.096 178.944 176.870 -0.035 0.000 1.207 212 L CA 0.112 54.940 54.840 -0.020 0.000 1.017 212 L CB -0.544 41.483 42.059 -0.054 0.000 1.360 212 L HN 0.363 nan 8.230 nan 0.000 0.560 213 I N -0.315 120.189 120.570 -0.111 0.000 2.364 213 I HA -0.102 4.069 4.170 0.001 0.000 0.241 213 I C 2.445 178.377 176.117 -0.309 0.000 1.082 213 I CA 0.494 61.659 61.300 -0.225 0.000 1.401 213 I CB -0.036 37.773 38.000 -0.318 0.000 1.126 213 I HN 0.196 nan 8.210 nan 0.000 0.429 214 R N 0.684 120.934 120.500 -0.417 0.000 2.154 214 R HA -0.184 4.157 4.340 0.001 0.000 0.248 214 R C 2.064 178.303 176.300 -0.101 0.000 1.155 214 R CA 2.074 57.934 56.100 -0.400 0.000 0.979 214 R CB -0.684 29.466 30.300 -0.250 0.000 0.869 214 R HN 0.524 nan 8.270 nan 0.000 0.452 215 T N -3.197 111.331 114.554 -0.044 0.000 3.160 215 T HA -0.021 4.329 4.350 0.001 0.000 0.257 215 T C 0.706 175.253 174.700 -0.255 0.000 1.147 215 T CA 0.798 62.840 62.100 -0.096 0.000 1.064 215 T CB -0.081 68.722 68.868 -0.109 0.000 0.949 215 T HN 0.346 nan 8.240 nan 0.000 0.526 216 H N -0.225 118.781 119.070 -0.106 0.000 2.784 216 H HA 0.445 5.001 4.556 0.001 0.000 0.273 216 H C -0.196 175.094 175.328 -0.063 0.000 1.112 216 H CA -0.653 55.349 56.048 -0.077 0.000 1.162 216 H CB 0.412 30.122 29.762 -0.087 0.000 1.586 216 H HN 0.296 nan 8.280 nan 0.000 0.548 217 I N 0.932 121.500 120.570 -0.002 0.000 2.354 217 I HA 0.137 4.307 4.170 0.001 0.000 0.292 217 I C 0.689 176.913 176.117 0.179 0.000 0.989 217 I CA -0.556 60.784 61.300 0.068 0.000 1.188 217 I CB 1.446 39.380 38.000 -0.111 0.000 1.342 217 I HN 0.072 nan 8.210 nan 0.000 0.457 218 S N 6.751 122.587 115.700 0.226 0.000 2.558 218 S HA 0.120 4.590 4.470 0.001 0.000 0.291 218 S C 0.279 175.005 174.600 0.210 0.000 1.306 218 S CA -0.133 58.187 58.200 0.200 0.000 1.056 218 S CB 0.263 63.601 63.200 0.230 0.000 0.836 218 S HN 0.402 nan 8.310 nan 0.000 0.504 219 R N 1.933 122.488 120.500 0.093 0.000 2.643 219 R HA 0.686 5.026 4.340 0.001 0.000 0.272 219 R C -0.038 176.284 176.300 0.037 0.000 0.995 219 R CA -0.638 55.454 56.100 -0.014 0.000 1.032 219 R CB 0.365 30.600 30.300 -0.108 0.000 1.126 219 R HN 0.887 nan 8.270 nan 0.000 0.505 220 c N -1.150 117.432 118.600 -0.029 0.000 3.291 220 c HA 0.738 5.309 4.570 0.001 0.000 0.316 220 c C -0.944 173.062 174.090 -0.140 0.000 1.391 220 c CA -0.899 55.346 56.329 -0.141 0.000 1.394 220 c CB 1.869 44.234 42.510 -0.242 0.000 1.744 220 c HN 0.799 nan 8.230 nan 0.000 0.461 221 Q N 0.493 120.156 119.800 -0.229 0.000 2.315 221 Q HA 0.707 5.048 4.340 0.001 0.000 0.273 221 Q C -1.781 174.005 176.000 -0.357 0.000 1.053 221 Q CA -0.415 55.252 55.803 -0.226 0.000 0.817 221 Q CB 2.369 31.014 28.738 -0.156 0.000 1.326 221 Q HN 0.799 nan 8.270 nan 0.000 0.423 222 V N 3.209 122.791 119.914 -0.553 0.000 2.407 222 V HA 0.536 4.657 4.120 0.001 0.000 0.278 222 V C -0.500 175.335 176.094 -0.431 0.000 1.037 222 V CA -0.367 61.517 62.300 -0.692 0.000 0.900 222 V CB 1.022 31.910 31.823 -1.559 0.000 0.983 222 V HN 0.900 nan 8.190 nan 0.000 0.459 223 c N 5.427 123.885 118.600 -0.237 0.000 2.779 223 c HA 0.790 5.360 4.570 0.001 0.000 0.314 223 c C -0.166 174.034 174.090 0.184 0.000 1.231 223 c CA -0.918 55.401 56.329 -0.017 0.000 1.652 223 c CB 1.562 44.086 42.510 0.024 0.000 2.198 223 c HN 0.917 nan 8.230 nan 0.000 0.483 224 M N 1.987 121.713 119.600 0.210 0.000 2.326 224 M HA 0.391 4.872 4.480 0.001 0.000 0.292 224 M C -0.698 175.522 176.300 -0.132 0.000 1.081 224 M CA -0.330 55.013 55.300 0.072 0.000 0.919 224 M CB 1.474 34.052 32.600 -0.035 0.000 1.634 224 M HN 0.811 nan 8.290 nan 0.000 0.451 225 K N 3.934 123.907 120.400 -0.712 0.000 2.436 225 K HA 0.223 4.543 4.320 0.001 0.000 0.275 225 K C -0.596 175.741 176.600 -0.438 0.000 0.999 225 K CA 0.916 56.632 56.287 -0.953 0.000 0.980 225 K CB 0.351 32.016 32.500 -1.391 0.000 0.919 225 K HN 0.940 nan 8.250 nan 0.000 0.484 226 N N 0.000 118.516 118.700 -0.307 0.000 1.763 226 N HA 0.000 4.740 4.740 0.001 0.000 0.220 226 N CA 0.000 52.948 53.050 -0.170 0.000 0.885 226 N CB 0.000 38.392 38.487 -0.159 0.000 1.341 226 N HN 0.000 nan 8.380 nan 0.000 0.667