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 1m3d_1_I 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 0.000 175.901 175.900 0.001 0.000 1.272 5 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 5 Y CB 0.000 38.458 38.460 -0.003 0.000 1.050 6 L N 4.068 125.389 121.223 0.163 0.000 2.329 6 L HA 0.697 5.037 4.340 0.000 0.000 0.279 6 L C -1.070 175.836 176.870 0.059 0.000 1.014 6 L CA -1.067 53.812 54.840 0.065 0.000 0.814 6 L CB 1.904 43.978 42.059 0.025 0.000 1.257 6 L HN 0.514 nan 8.230 nan 0.000 0.424 7 L N 4.000 125.239 121.223 0.026 0.000 2.333 7 L HA 0.653 4.994 4.340 0.000 0.000 0.280 7 L C -0.838 176.040 176.870 0.013 0.000 1.004 7 L CA -0.286 54.588 54.840 0.057 0.000 0.820 7 L CB 1.888 43.997 42.059 0.084 0.000 1.247 7 L HN 0.269 nan 8.230 nan 0.000 0.416 8 V N 5.054 125.001 119.914 0.056 0.000 2.459 8 V HA 0.557 4.677 4.120 0.000 0.000 0.295 8 V C -0.294 175.791 176.094 -0.015 0.000 1.029 8 V CA -0.745 61.527 62.300 -0.048 0.000 0.874 8 V CB 1.605 33.400 31.823 -0.046 0.000 0.985 8 V HN 0.709 nan 8.190 nan 0.000 0.438 9 K N 3.621 123.896 120.400 -0.209 0.000 2.345 9 K HA 0.593 4.913 4.320 0.000 0.000 0.255 9 K C -1.225 175.132 176.600 -0.406 0.000 0.934 9 K CA -0.837 55.277 56.287 -0.289 0.000 0.801 9 K CB 1.835 34.159 32.500 -0.294 0.000 1.137 9 K HN 0.688 nan 8.250 nan 0.000 0.424 10 H N 1.216 120.221 119.070 -0.109 0.000 2.511 10 H HA 0.063 4.620 4.556 0.001 0.000 0.328 10 H C 0.860 176.131 175.328 -0.094 0.000 1.044 10 H CA -0.259 55.766 56.048 -0.040 0.000 1.212 10 H CB 2.027 31.814 29.762 0.042 0.000 1.428 10 H HN 0.800 nan 8.280 nan 0.000 0.483 11 S N 2.338 118.050 115.700 0.020 0.000 2.406 11 S HA -0.145 4.325 4.470 0.000 0.000 0.228 11 S C 0.793 175.399 174.600 0.010 0.000 1.020 11 S CA 0.730 58.913 58.200 -0.027 0.000 0.965 11 S CB 0.116 63.295 63.200 -0.035 0.000 0.798 11 S HN 0.786 nan 8.310 nan 0.000 0.488 12 Q N 0.733 120.571 119.800 0.063 0.000 2.493 12 Q HA -0.146 4.194 4.340 0.000 0.000 0.260 12 Q C -0.025 175.998 176.000 0.038 0.000 0.905 12 Q CA 1.006 56.847 55.803 0.063 0.000 1.140 12 Q CB -2.505 26.260 28.738 0.045 0.000 1.435 12 Q HN 0.931 nan 8.270 nan 0.000 0.581 13 T N -4.207 110.363 114.554 0.026 0.000 2.812 13 T HA 0.441 4.791 4.350 0.000 0.000 0.294 13 T C 0.199 174.899 174.700 -0.001 0.000 1.159 13 T CA -0.270 61.830 62.100 0.001 0.000 1.008 13 T CB 1.368 70.226 68.868 -0.017 0.000 1.289 13 T HN 0.073 nan 8.240 nan 0.000 0.514 14 D N -0.293 120.093 120.400 -0.022 0.000 2.324 14 D HA 0.053 4.694 4.640 0.000 0.000 0.235 14 D C 0.615 176.893 176.300 -0.035 0.000 1.095 14 D CA -0.111 53.873 54.000 -0.025 0.000 0.871 14 D CB -0.125 40.650 40.800 -0.042 0.000 0.906 14 D HN 0.754 nan 8.370 nan 0.000 0.522 15 Q N 0.430 120.208 119.800 -0.037 0.000 2.312 15 Q HA 0.288 4.628 4.340 0.000 0.000 0.263 15 Q C -0.727 175.240 176.000 -0.055 0.000 0.995 15 Q CA -0.760 55.017 55.803 -0.044 0.000 0.853 15 Q CB 1.631 30.347 28.738 -0.037 0.000 1.300 15 Q HN 0.105 nan 8.270 nan 0.000 0.448 16 E N 3.169 123.329 120.200 -0.065 0.000 2.414 16 E HA 0.141 4.491 4.350 0.000 0.000 0.263 16 E C -2.164 174.394 176.600 -0.069 0.000 1.000 16 E CA -1.431 54.924 56.400 -0.075 0.000 0.914 16 E CB 0.119 29.777 29.700 -0.070 0.000 0.948 16 E HN 0.457 nan 8.360 nan 0.000 0.444 17 P HA 0.007 nan 4.420 nan 0.000 0.272 17 P C -0.558 176.692 177.300 -0.083 0.000 1.223 17 P CA -0.170 62.871 63.100 -0.099 0.000 0.784 17 P CB 0.477 32.092 31.700 -0.142 0.000 0.923 18 M N 1.069 120.627 119.600 -0.070 0.000 2.188 18 M HA 0.343 4.824 4.480 0.000 0.000 0.357 18 M C -0.836 175.439 176.300 -0.042 0.000 1.204 18 M CA -0.807 54.464 55.300 -0.047 0.000 1.095 18 M CB -0.565 32.016 32.600 -0.032 0.000 1.604 18 M HN 0.131 nan 8.290 nan 0.000 0.464 19 c N 4.627 123.207 118.600 -0.032 0.000 2.604 19 c HA 0.514 5.084 4.570 0.000 0.000 0.396 19 c C -1.568 172.526 174.090 0.007 0.000 1.282 19 c CA -0.125 56.194 56.329 -0.017 0.000 2.292 19 c CB 0.063 42.559 42.510 -0.023 0.000 2.633 19 c HN 0.670 nan 8.230 nan 0.000 0.620 20 P HA 0.022 nan 4.420 nan 0.000 0.267 20 P C 0.955 178.268 177.300 0.022 0.000 1.200 20 P CA 0.243 63.366 63.100 0.038 0.000 0.772 20 P CB 0.354 32.089 31.700 0.059 0.000 0.855 21 V N 3.420 123.345 119.914 0.019 0.000 2.243 21 V HA -0.289 3.831 4.120 0.000 0.000 0.258 21 V C 1.527 177.627 176.094 0.010 0.000 1.073 21 V CA 2.878 65.186 62.300 0.013 0.000 1.069 21 V CB -1.340 30.490 31.823 0.012 0.000 0.681 21 V HN 0.821 nan 8.190 nan 0.000 0.457 22 G N -0.453 108.353 108.800 0.010 0.000 3.678 22 G HA2 0.441 4.401 3.960 0.000 0.000 0.287 22 G HA3 0.441 4.401 3.960 0.000 0.000 0.287 22 G C 0.077 174.982 174.900 0.010 0.000 1.280 22 G CA -0.403 44.702 45.100 0.008 0.000 1.118 22 G HN 0.486 nan 8.290 nan 0.000 0.563 23 M N 1.080 120.686 119.600 0.010 0.000 2.093 23 M HA 0.259 4.740 4.480 0.000 0.000 0.297 23 M C -1.031 175.271 176.300 0.002 0.000 0.938 23 M CA -0.764 54.541 55.300 0.009 0.000 0.920 23 M CB 1.850 34.459 32.600 0.014 0.000 1.517 23 M HN -0.073 nan 8.290 nan 0.000 0.427 24 N N 2.870 121.572 118.700 0.003 0.000 2.483 24 N HA 0.093 4.833 4.740 0.000 0.000 0.264 24 N C -0.519 174.985 175.510 -0.009 0.000 1.197 24 N CA 0.038 53.090 53.050 0.003 0.000 0.927 24 N CB 0.693 39.188 38.487 0.012 0.000 1.065 24 N HN 0.437 nan 8.380 nan 0.000 0.461 25 K N 2.439 122.832 120.400 -0.011 0.000 2.297 25 K HA 0.109 4.429 4.320 0.000 0.000 0.286 25 K C 0.226 176.828 176.600 0.003 0.000 1.053 25 K CA -0.387 55.880 56.287 -0.034 0.000 0.940 25 K CB 0.410 32.892 32.500 -0.030 0.000 1.019 25 K HN 0.366 nan 8.250 nan 0.000 0.475 26 L N 4.407 125.611 121.223 -0.032 0.000 2.131 26 L HA 0.156 4.496 4.340 0.000 0.000 0.206 26 L C 0.018 177.085 176.870 0.328 0.000 1.087 26 L CA 0.990 55.904 54.840 0.123 0.000 0.767 26 L CB -0.524 41.595 42.059 0.100 0.000 0.917 26 L HN 0.857 nan 8.230 nan 0.000 0.441 27 W N -4.703 116.612 121.300 0.025 0.000 3.079 27 W HA 0.602 5.262 4.660 0.000 0.000 0.329 27 W C -1.219 175.308 176.519 0.013 0.000 1.181 27 W CA -1.102 56.258 57.345 0.026 0.000 1.160 27 W CB 0.059 29.545 29.460 0.044 0.000 1.423 27 W HN -0.392 nan 8.180 nan 0.000 0.566 28 S N 0.377 116.250 115.700 0.288 0.000 2.638 28 S HA 0.965 5.435 4.470 0.000 0.000 0.302 28 S C -0.116 174.652 174.600 0.280 0.000 1.096 28 S CA -0.016 58.260 58.200 0.126 0.000 0.953 28 S CB 1.718 64.931 63.200 0.021 0.000 1.107 28 S HN 1.260 nan 8.310 nan 0.000 0.503 29 G N 0.164 109.033 108.800 0.114 0.000 2.588 29 G HA2 0.523 4.483 3.960 0.000 0.000 0.281 29 G HA3 0.523 4.483 3.960 0.000 0.000 0.281 29 G C -2.320 172.490 174.900 -0.151 0.000 1.223 29 G CA -0.496 44.671 45.100 0.112 0.000 0.871 29 G HN 0.504 nan 8.290 nan 0.000 0.492 30 Y N 0.578 121.101 120.300 0.373 0.000 2.377 30 Y HA 0.566 5.116 4.550 0.000 0.000 0.339 30 Y C 0.599 176.860 175.900 0.603 0.000 1.011 30 Y CA -0.654 57.692 58.100 0.410 0.000 1.093 30 Y CB 2.404 41.065 38.460 0.335 0.000 1.201 30 Y HN 0.271 nan 8.280 nan 0.000 0.455 31 S N 3.964 120.072 115.700 0.680 0.000 2.519 31 S HA 0.099 4.569 4.470 0.000 0.000 0.320 31 S C -0.411 174.541 174.600 0.587 0.000 1.179 31 S CA -0.315 58.244 58.200 0.598 0.000 1.173 31 S CB -0.590 62.855 63.200 0.408 0.000 1.224 31 S HN 0.429 nan 8.310 nan 0.000 0.542 32 L N 5.142 126.591 121.223 0.377 0.000 2.281 32 L HA 0.363 4.703 4.340 0.000 0.000 0.285 32 L C 0.533 177.297 176.870 -0.177 0.000 1.074 32 L CA 0.068 54.819 54.840 -0.150 0.000 0.817 32 L CB 0.702 42.572 42.059 -0.315 0.000 1.168 32 L HN 0.512 nan 8.230 nan 0.000 0.434 33 L N 6.119 127.208 121.223 -0.224 0.000 2.185 33 L HA 0.343 4.684 4.340 0.000 0.000 0.198 33 L C -0.480 176.350 176.870 -0.066 0.000 1.079 33 L CA 0.927 55.694 54.840 -0.122 0.000 0.780 33 L CB -0.117 41.890 42.059 -0.087 0.000 0.955 33 L HN 0.783 nan 8.230 nan 0.000 0.462 34 Y N -4.370 115.733 120.300 -0.327 0.000 2.702 34 Y HA 0.574 5.124 4.550 0.000 0.000 0.336 34 Y C -1.560 174.313 175.900 -0.046 0.000 1.203 34 Y CA -2.360 55.562 58.100 -0.296 0.000 1.072 34 Y CB -0.037 38.319 38.460 -0.173 0.000 1.327 34 Y HN -0.177 nan 8.280 nan 0.000 0.456 35 F N 1.272 121.246 119.950 0.041 0.000 2.470 35 F HA 0.632 5.159 4.527 0.000 0.000 0.329 35 F C -0.151 175.713 175.800 0.105 0.000 1.072 35 F CA -1.482 56.515 58.000 -0.005 0.000 0.989 35 F CB 2.110 40.939 39.000 -0.285 0.000 1.193 35 F HN 0.681 nan 8.300 nan 0.000 0.481 36 E N 0.703 121.117 120.200 0.357 0.000 2.220 36 E HA 0.580 4.931 4.350 0.000 0.000 0.256 36 E C -0.845 175.898 176.600 0.238 0.000 0.881 36 E CA -0.413 56.164 56.400 0.296 0.000 0.766 36 E CB 1.276 31.184 29.700 0.347 0.000 1.187 36 E HN 0.813 nan 8.360 nan 0.000 0.419 37 G N 3.125 111.986 108.800 0.102 0.000 2.544 37 G HA2 0.249 4.210 3.960 0.000 0.000 0.313 37 G HA3 0.249 4.210 3.960 0.000 0.000 0.313 37 G C -0.341 174.558 174.900 -0.002 0.000 1.316 37 G CA -0.365 44.777 45.100 0.070 0.000 0.944 37 G HN 0.483 nan 8.290 nan 0.000 0.489 38 Q N 0.703 120.481 119.800 -0.036 0.000 2.475 38 Q HA -0.178 4.162 4.340 0.000 0.000 0.280 38 Q C 0.439 176.432 176.000 -0.013 0.000 1.234 38 Q CA 1.239 57.002 55.803 -0.066 0.000 0.873 38 Q CB -1.215 27.452 28.738 -0.118 0.000 1.256 38 Q HN 1.070 nan 8.270 nan 0.000 0.475 39 E N -1.799 118.419 120.200 0.031 0.000 2.586 39 E HA -0.226 4.125 4.350 0.000 0.000 0.259 39 E C -0.299 176.335 176.600 0.056 0.000 1.107 39 E CA 1.714 58.147 56.400 0.056 0.000 0.754 39 E CB -0.586 29.133 29.700 0.031 0.000 1.335 39 E HN 0.381 nan 8.360 nan 0.000 0.411 40 K N 0.096 120.532 120.400 0.059 0.000 2.502 40 K HA 0.719 5.039 4.320 0.000 0.000 0.254 40 K C -0.776 175.885 176.600 0.102 0.000 0.947 40 K CA -0.223 56.093 56.287 0.048 0.000 0.834 40 K CB 1.282 33.787 32.500 0.008 0.000 1.112 40 K HN 0.105 nan 8.250 nan 0.000 0.427 41 A N 3.454 126.340 122.820 0.111 0.000 2.354 41 A HA 0.416 4.737 4.320 0.000 0.000 0.269 41 A C -1.038 176.630 177.584 0.141 0.000 1.109 41 A CA -0.118 52.035 52.037 0.193 0.000 0.800 41 A CB 0.098 19.123 19.000 0.042 0.000 1.045 41 A HN 0.833 nan 8.150 nan 0.000 0.489 42 H N 2.214 121.337 119.070 0.088 0.000 2.906 42 H HA 0.366 4.922 4.556 0.000 0.000 0.324 42 H C -0.613 174.698 175.328 -0.029 0.000 0.973 42 H CA -0.644 55.396 56.048 -0.012 0.000 1.321 42 H CB 0.440 30.189 29.762 -0.021 0.000 1.535 42 H HN 0.740 nan 8.280 nan 0.000 0.518 43 N N 3.327 121.735 118.700 -0.487 0.000 2.476 43 N HA 0.215 4.955 4.740 0.000 0.000 0.275 43 N C -0.724 174.460 175.510 -0.544 0.000 1.190 43 N CA -0.710 52.091 53.050 -0.415 0.000 0.977 43 N CB 1.312 39.626 38.487 -0.288 0.000 1.200 43 N HN 0.553 nan 8.380 nan 0.000 0.515 44 Q N 0.987 120.584 119.800 -0.338 0.000 2.330 44 Q HA 0.161 4.502 4.340 0.000 0.000 0.269 44 Q C -1.107 174.829 176.000 -0.107 0.000 1.022 44 Q CA -0.561 55.104 55.803 -0.230 0.000 0.796 44 Q CB 1.837 30.450 28.738 -0.208 0.000 1.271 44 Q HN 0.511 nan 8.270 nan 0.000 0.450 45 D N 3.043 123.411 120.400 -0.054 0.000 2.451 45 D HA -0.032 4.609 4.640 0.000 0.000 0.254 45 D C 0.931 177.278 176.300 0.078 0.000 1.204 45 D CA 0.214 54.215 54.000 0.001 0.000 0.896 45 D CB 0.824 41.635 40.800 0.018 0.000 1.136 45 D HN 0.567 nan 8.370 nan 0.000 0.499 46 L N 3.329 124.613 121.223 0.102 0.000 2.450 46 L HA -0.077 4.263 4.340 0.000 0.000 0.224 46 L C 2.166 179.244 176.870 0.345 0.000 1.149 46 L CA 1.044 56.015 54.840 0.218 0.000 0.816 46 L CB -0.078 42.069 42.059 0.147 0.000 0.932 46 L HN 0.499 nan 8.230 nan 0.000 0.449 47 G N -0.848 108.087 108.800 0.225 0.000 3.088 47 G HA2 0.246 4.207 3.960 0.000 0.000 0.217 47 G HA3 0.246 4.207 3.960 0.000 0.000 0.217 47 G C 0.580 175.570 174.900 0.150 0.000 1.159 47 G CA -0.271 44.953 45.100 0.207 0.000 0.760 47 G HN 0.085 nan 8.290 nan 0.000 0.550 48 L N -0.178 121.129 121.223 0.140 0.000 2.334 48 L HA 0.510 4.850 4.340 0.000 0.000 0.272 48 L C 1.749 178.695 176.870 0.126 0.000 1.020 48 L CA -0.902 54.006 54.840 0.114 0.000 0.812 48 L CB 1.869 43.987 42.059 0.097 0.000 1.264 48 L HN 0.038 nan 8.230 nan 0.000 0.439 49 A N 1.773 124.663 122.820 0.116 0.000 2.024 49 A HA -0.113 4.207 4.320 0.000 0.000 0.220 49 A C 1.992 179.752 177.584 0.293 0.000 1.164 49 A CA 1.793 53.922 52.037 0.152 0.000 0.643 49 A CB -0.931 18.173 19.000 0.173 0.000 0.806 49 A HN 1.013 nan 8.150 nan 0.000 0.451 50 G N -0.107 108.828 108.800 0.225 0.000 2.498 50 G HA2 -0.131 3.829 3.960 0.000 0.000 0.219 50 G HA3 -0.131 3.829 3.960 0.000 0.000 0.219 50 G C 1.640 176.641 174.900 0.168 0.000 1.119 50 G CA 1.394 46.611 45.100 0.195 0.000 0.766 50 G HN 0.901 nan 8.290 nan 0.000 0.552 51 S N -1.886 113.927 115.700 0.189 0.000 2.603 51 S HA 0.113 4.583 4.470 0.000 0.000 0.220 51 S C 0.770 175.589 174.600 0.366 0.000 0.967 51 S CA -0.043 58.284 58.200 0.211 0.000 0.920 51 S CB -0.255 63.097 63.200 0.253 0.000 0.773 51 S HN 0.178 nan 8.310 nan 0.000 0.529 52 c N 2.418 121.245 118.600 0.377 0.000 2.317 52 c HA 0.651 5.221 4.570 0.000 0.000 0.306 52 c C -0.356 174.089 174.090 0.591 0.000 1.087 52 c CA -1.164 55.434 56.329 0.448 0.000 1.529 52 c CB -1.142 41.524 42.510 0.260 0.000 1.880 52 c HN 0.633 nan 8.230 nan 0.000 0.417 53 L N 5.344 126.901 121.223 0.556 0.000 2.281 53 L HA 0.471 4.811 4.340 0.000 0.000 0.285 53 L C 1.379 178.569 176.870 0.533 0.000 1.074 53 L CA 0.560 55.710 54.840 0.517 0.000 0.817 53 L CB 1.146 43.557 42.059 0.586 0.000 1.168 53 L HN 0.771 nan 8.230 nan 0.000 0.434 54 A N 5.952 128.971 122.820 0.333 0.000 1.917 54 A HA -0.096 4.225 4.320 0.000 0.000 0.219 54 A C 1.034 178.860 177.584 0.402 0.000 1.182 54 A CA 1.336 53.542 52.037 0.282 0.000 0.633 54 A CB -0.252 18.760 19.000 0.020 0.000 0.819 54 A HN 0.702 nan 8.150 nan 0.000 0.448 55 R N -1.577 119.129 120.500 0.344 0.000 2.437 55 R HA 0.509 4.850 4.340 0.000 0.000 0.310 55 R C -1.116 175.330 176.300 0.242 0.000 0.955 55 R CA -0.586 55.687 56.100 0.288 0.000 0.851 55 R CB 1.401 31.796 30.300 0.158 0.000 1.161 55 R HN 0.359 nan 8.270 nan 0.000 0.446 56 F N 1.616 121.441 119.950 -0.208 0.000 2.380 56 F HA 0.487 5.014 4.527 0.000 0.000 0.325 56 F C 0.015 175.655 175.800 -0.267 0.000 1.136 56 F CA 0.253 57.957 58.000 -0.493 0.000 1.171 56 F CB 1.459 39.663 39.000 -1.325 0.000 1.230 56 F HN 0.445 nan 8.300 nan 0.000 0.554 57 S N 1.484 116.345 115.700 -1.398 0.000 2.606 57 S HA 0.170 4.641 4.470 0.000 0.000 0.290 57 S C 0.308 174.337 174.600 -0.952 0.000 1.103 57 S CA -0.130 57.561 58.200 -0.848 0.000 0.870 57 S CB 0.564 63.615 63.200 -0.248 0.000 1.077 57 S HN 1.020 nan 8.310 nan 0.000 0.448 58 T N 1.101 115.317 114.554 -0.563 0.000 2.977 58 T HA 0.046 4.397 4.350 0.000 0.000 0.271 58 T C 0.685 175.260 174.700 -0.209 0.000 1.105 58 T CA 1.183 63.121 62.100 -0.269 0.000 1.116 58 T CB -0.273 68.529 68.868 -0.110 0.000 0.878 58 T HN 0.475 nan 8.240 nan 0.000 0.509 59 M N 2.463 121.903 119.600 -0.267 0.000 1.962 59 M HA 0.391 4.871 4.480 0.000 0.000 0.227 59 M C -2.640 173.499 176.300 -0.267 0.000 0.890 59 M CA -3.031 52.019 55.300 -0.417 0.000 0.843 59 M CB 1.939 34.212 32.600 -0.544 0.000 1.894 59 M HN -0.217 nan 8.290 nan 0.000 0.359 60 P HA 0.134 nan 4.420 nan 0.000 0.249 60 P C -0.490 176.814 177.300 0.008 0.000 1.229 60 P CA 0.456 63.546 63.100 -0.015 0.000 0.788 60 P CB -0.350 31.470 31.700 0.199 0.000 1.072 61 F N 0.186 120.045 119.950 -0.150 0.000 2.664 61 F HA 0.743 5.271 4.527 0.000 0.000 0.329 61 F C -0.957 174.916 175.800 0.121 0.000 1.090 61 F CA -1.895 56.055 58.000 -0.085 0.000 0.978 61 F CB 0.509 39.324 39.000 -0.309 0.000 1.378 61 F HN -0.284 nan 8.300 nan 0.000 0.495 62 L N 0.202 121.656 121.223 0.385 0.000 2.322 62 L HA 0.863 5.204 4.340 0.000 0.000 0.252 62 L C -1.427 175.682 176.870 0.398 0.000 1.055 62 L CA -1.451 53.593 54.840 0.339 0.000 0.849 62 L CB 1.587 43.807 42.059 0.268 0.000 1.446 62 L HN 0.921 nan 8.230 nan 0.000 0.416 63 Y N -1.744 118.684 120.300 0.214 0.000 2.588 63 Y HA 0.906 5.456 4.550 0.000 0.000 0.343 63 Y C -1.217 174.761 175.900 0.130 0.000 1.065 63 Y CA -1.491 56.711 58.100 0.170 0.000 1.038 63 Y CB 1.484 40.052 38.460 0.179 0.000 1.297 63 Y HN 0.901 nan 8.280 nan 0.000 0.467 64 c N 2.519 121.226 118.600 0.178 0.000 2.889 64 c HA 0.717 5.287 4.570 0.000 0.000 0.307 64 c C -0.744 173.464 174.090 0.197 0.000 1.251 64 c CA -0.861 55.494 56.329 0.043 0.000 1.593 64 c CB 1.348 43.866 42.510 0.012 0.000 2.104 64 c HN 0.999 nan 8.230 nan 0.000 0.476 65 N N -0.173 118.601 118.700 0.125 0.000 2.457 65 N HA 0.572 5.313 4.740 0.000 0.000 0.290 65 N C -2.551 173.001 175.510 0.069 0.000 1.232 65 N CA -1.689 51.449 53.050 0.146 0.000 0.852 65 N CB 0.125 38.722 38.487 0.184 0.000 1.313 65 N HN 0.199 nan 8.380 nan 0.000 0.522 66 P HA 0.028 nan 4.420 nan 0.000 0.226 66 P C 0.841 178.154 177.300 0.022 0.000 1.146 66 P CA 1.072 64.194 63.100 0.035 0.000 0.773 66 P CB -0.081 31.639 31.700 0.034 0.000 0.772 67 G N -0.972 107.842 108.800 0.023 0.000 3.124 67 G HA2 -0.043 3.917 3.960 0.000 0.000 0.212 67 G HA3 -0.043 3.917 3.960 0.000 0.000 0.212 67 G C -0.214 174.677 174.900 -0.015 0.000 1.181 67 G CA -0.127 44.977 45.100 0.008 0.000 0.803 67 G HN 0.058 nan 8.290 nan 0.000 0.529 68 D N -1.056 119.331 120.400 -0.020 0.000 2.746 68 D HA -0.146 4.494 4.640 0.000 0.000 0.236 68 D C -0.206 176.045 176.300 -0.082 0.000 1.129 68 D CA 0.653 54.628 54.000 -0.042 0.000 0.691 68 D CB -1.381 39.399 40.800 -0.033 0.000 1.077 68 D HN 0.217 nan 8.370 nan 0.000 0.432 69 V N 0.185 120.031 119.914 -0.114 0.000 2.638 69 V HA 0.544 4.664 4.120 0.000 0.000 0.306 69 V C 0.361 176.264 176.094 -0.318 0.000 1.052 69 V CA -0.694 61.466 62.300 -0.234 0.000 0.885 69 V CB 2.433 34.105 31.823 -0.253 0.000 0.999 69 V HN 0.337 nan 8.190 nan 0.000 0.424 70 c N 4.089 122.443 118.600 -0.410 0.000 2.561 70 c HA 0.761 5.331 4.570 0.000 0.000 0.319 70 c C -0.963 172.780 174.090 -0.577 0.000 1.198 70 c CA -1.048 55.038 56.329 -0.405 0.000 1.665 70 c CB 1.270 43.659 42.510 -0.201 0.000 2.258 70 c HN 0.766 nan 8.230 nan 0.000 0.493 71 Y N 0.840 120.873 120.300 -0.446 0.000 2.350 71 Y HA 0.492 5.042 4.550 0.000 0.000 0.338 71 Y C -0.384 175.410 175.900 -0.176 0.000 0.961 71 Y CA -0.553 57.345 58.100 -0.337 0.000 1.100 71 Y CB 1.060 39.238 38.460 -0.470 0.000 1.179 71 Y HN 0.727 nan 8.280 nan 0.000 0.454 72 Y N 2.168 122.466 120.300 -0.002 0.000 2.341 72 Y HA 0.559 5.109 4.550 0.001 0.000 0.338 72 Y C 0.496 176.374 175.900 -0.037 0.000 0.965 72 Y CA -0.774 57.301 58.100 -0.041 0.000 1.108 72 Y CB 1.364 39.785 38.460 -0.065 0.000 1.180 72 Y HN 0.826 nan 8.280 nan 0.000 0.458 73 A N 3.656 125.947 122.820 -0.882 0.000 2.748 73 A HA -0.248 4.072 4.320 0.000 0.000 0.297 73 A C 0.498 177.902 177.584 -0.299 0.000 1.508 73 A CA 1.507 53.130 52.037 -0.689 0.000 0.799 73 A CB -2.104 16.355 19.000 -0.902 0.000 1.011 73 A HN 0.688 nan 8.150 nan 0.000 0.500 74 S N -1.840 113.762 115.700 -0.163 0.000 2.754 74 S HA 0.410 4.880 4.470 0.000 0.000 0.247 74 S C 0.626 175.143 174.600 -0.138 0.000 1.031 74 S CA 0.349 58.488 58.200 -0.102 0.000 1.014 74 S CB 0.354 63.560 63.200 0.011 0.000 0.918 74 S HN 0.809 nan 8.310 nan 0.000 0.519 75 R N 1.060 121.502 120.500 -0.096 0.000 2.892 75 R HA 0.400 4.741 4.340 0.000 0.000 0.093 75 R C -0.894 175.364 176.300 -0.071 0.000 0.584 75 R CA -0.355 55.701 56.100 -0.072 0.000 0.395 75 R CB 0.229 30.535 30.300 0.011 0.000 0.346 75 R HN 0.129 nan 8.270 nan 0.000 0.322 76 N N 0.292 118.963 118.700 -0.048 0.000 2.536 76 N HA 0.164 4.904 4.740 0.000 0.000 0.286 76 N C -1.528 173.965 175.510 -0.029 0.000 1.577 76 N CA -0.184 52.836 53.050 -0.050 0.000 0.883 76 N CB 0.717 39.179 38.487 -0.041 0.000 1.390 76 N HN 0.236 nan 8.380 nan 0.000 0.491 77 D N 1.510 121.896 120.400 -0.025 0.000 2.411 77 D HA 0.284 4.924 4.640 0.000 0.000 0.251 77 D C 0.313 176.611 176.300 -0.004 0.000 1.201 77 D CA 0.408 54.435 54.000 0.045 0.000 0.996 77 D CB 1.134 42.030 40.800 0.161 0.000 1.101 77 D HN 0.294 nan 8.370 nan 0.000 0.504 78 K N -2.221 118.237 120.400 0.096 0.000 2.507 78 K HA 0.682 5.003 4.320 0.000 0.000 0.284 78 K C -1.393 175.268 176.600 0.100 0.000 1.038 78 K CA -0.909 55.377 56.287 -0.001 0.000 0.903 78 K CB 1.507 33.950 32.500 -0.094 0.000 1.531 78 K HN 0.380 nan 8.250 nan 0.000 0.430 79 S N -0.441 115.240 115.700 -0.033 0.000 2.569 79 S HA 0.606 5.076 4.470 0.000 0.000 0.280 79 S C -1.498 172.951 174.600 -0.251 0.000 1.111 79 S CA -0.771 57.461 58.200 0.053 0.000 0.887 79 S CB 0.728 64.092 63.200 0.274 0.000 1.095 79 S HN 0.546 nan 8.310 nan 0.000 0.476 80 Y N -0.096 119.988 120.300 -0.360 0.000 2.425 80 Y HA 0.701 5.251 4.550 0.000 0.000 0.344 80 Y C -1.135 174.560 175.900 -0.343 0.000 0.969 80 Y CA -0.496 57.465 58.100 -0.231 0.000 1.052 80 Y CB 1.708 39.846 38.460 -0.537 0.000 1.215 80 Y HN 0.812 nan 8.280 nan 0.000 0.451 81 W N 2.873 124.361 121.300 0.313 0.000 3.033 81 W HA 0.654 5.314 4.660 0.000 0.000 0.336 81 W C -1.330 175.360 176.519 0.284 0.000 1.173 81 W CA -1.014 56.503 57.345 0.286 0.000 1.185 81 W CB 0.931 30.594 29.460 0.339 0.000 1.425 81 W HN 0.212 nan 8.180 nan 0.000 0.536 82 L N 2.957 124.432 121.223 0.419 0.000 2.485 82 L HA 0.242 4.582 4.340 0.000 0.000 0.275 82 L C 0.957 178.019 176.870 0.321 0.000 1.207 82 L CA 0.304 55.324 54.840 0.300 0.000 0.855 82 L CB 0.286 42.425 42.059 0.133 0.000 1.114 82 L HN 0.617 nan 8.230 nan 0.000 0.485 83 S N 0.434 116.301 115.700 0.279 0.000 2.766 83 S HA 0.721 5.191 4.470 0.000 0.000 0.307 83 S C -0.130 174.581 174.600 0.185 0.000 1.121 83 S CA -0.435 57.924 58.200 0.265 0.000 0.980 83 S CB 1.927 65.342 63.200 0.358 0.000 1.159 83 S HN 0.683 nan 8.310 nan 0.000 0.546 84 T N -2.513 112.140 114.554 0.165 0.000 2.876 84 T HA 0.469 4.819 4.350 0.000 0.000 0.277 84 T C 1.151 175.878 174.700 0.045 0.000 0.997 84 T CA 0.084 62.225 62.100 0.068 0.000 0.966 84 T CB 0.288 69.156 68.868 0.000 0.000 1.312 84 T HN 0.903 nan 8.240 nan 0.000 0.598 85 T N -1.729 112.814 114.554 -0.018 0.000 3.194 85 T HA 0.415 4.765 4.350 0.000 0.000 0.251 85 T C 0.979 175.637 174.700 -0.071 0.000 1.132 85 T CA -0.074 62.002 62.100 -0.041 0.000 1.028 85 T CB -0.967 67.873 68.868 -0.047 0.000 0.976 85 T HN 0.978 nan 8.240 nan 0.000 0.535 86 A N 3.830 126.575 122.820 -0.126 0.000 2.565 86 A HA 0.391 4.712 4.320 0.000 0.000 0.237 86 A C -1.491 176.057 177.584 -0.061 0.000 1.053 86 A CA -1.065 50.811 52.037 -0.269 0.000 0.755 86 A CB -0.244 18.230 19.000 -0.877 0.000 0.980 86 A HN 0.431 nan 8.150 nan 0.000 0.506 87 P HA 0.068 nan 4.420 nan 0.000 0.269 87 P C -0.403 176.996 177.300 0.165 0.000 1.209 87 P CA -0.298 62.823 63.100 0.035 0.000 0.776 87 P CB 0.423 32.130 31.700 0.012 0.000 0.876 88 L N 4.553 125.790 121.223 0.025 0.000 2.615 88 L HA 0.065 4.405 4.340 0.000 0.000 0.271 88 L C -1.199 175.739 176.870 0.113 0.000 1.183 88 L CA -0.575 54.270 54.840 0.009 0.000 0.933 88 L CB -0.985 40.995 42.059 -0.130 0.000 1.199 88 L HN 0.370 nan 8.230 nan 0.000 0.487 89 P HA 0.084 nan 4.420 nan 0.000 0.274 89 P C 0.537 177.915 177.300 0.130 0.000 1.231 89 P CA -0.623 62.566 63.100 0.148 0.000 0.790 89 P CB 1.033 32.786 31.700 0.088 0.000 0.951 90 M N 1.269 120.908 119.600 0.066 0.000 2.394 90 M HA 0.040 4.520 4.480 0.000 0.000 0.264 90 M C 1.076 177.378 176.300 0.002 0.000 1.073 90 M CA 1.537 56.862 55.300 0.041 0.000 1.111 90 M CB -0.506 32.102 32.600 0.014 0.000 1.401 90 M HN 0.502 nan 8.290 nan 0.000 0.448 91 M N -3.554 115.990 119.600 -0.094 0.000 2.721 91 M HA 0.585 5.065 4.480 0.000 0.000 0.271 91 M C -2.675 173.304 176.300 -0.535 0.000 1.259 91 M CA -2.051 53.040 55.300 -0.348 0.000 0.835 91 M CB 0.831 33.309 32.600 -0.204 0.000 1.689 91 M HN -0.428 nan 8.290 nan 0.000 0.470 92 P HA 0.079 nan 4.420 nan 0.000 0.264 92 P C -0.728 176.428 177.300 -0.239 0.000 1.179 92 P CA -0.271 62.528 63.100 -0.502 0.000 0.763 92 P CB 0.241 31.740 31.700 -0.336 0.000 0.806 93 V N 0.323 120.124 119.914 -0.190 0.000 2.481 93 V HA 0.803 4.923 4.120 0.000 0.000 0.286 93 V C 0.003 176.047 176.094 -0.083 0.000 1.042 93 V CA -1.060 61.169 62.300 -0.119 0.000 0.928 93 V CB 1.034 32.778 31.823 -0.131 0.000 0.986 93 V HN 0.594 nan 8.190 nan 0.000 0.462 94 A N 2.642 125.433 122.820 -0.049 0.000 2.340 94 A HA 0.756 5.076 4.320 0.000 0.000 0.331 94 A C 0.428 178.002 177.584 -0.017 0.000 1.140 94 A CA -0.086 51.931 52.037 -0.033 0.000 0.801 94 A CB 0.597 19.577 19.000 -0.034 0.000 1.234 94 A HN 1.167 nan 8.150 nan 0.000 0.469 95 E N 0.018 120.213 120.200 -0.008 0.000 3.422 95 E HA -0.321 4.029 4.350 0.000 0.000 0.426 95 E C 0.804 177.396 176.600 -0.014 0.000 1.588 95 E CA 1.557 57.956 56.400 -0.002 0.000 1.437 95 E CB -0.810 28.888 29.700 -0.003 0.000 1.496 95 E HN 0.748 nan 8.360 nan 0.000 0.445 96 E N 0.726 120.919 120.200 -0.013 0.000 2.130 96 E HA -0.190 4.160 4.350 0.000 0.000 0.196 96 E C 1.569 178.162 176.600 -0.011 0.000 0.998 96 E CA 1.560 57.949 56.400 -0.018 0.000 0.806 96 E CB -0.416 29.278 29.700 -0.010 0.000 0.738 96 E HN 0.295 nan 8.360 nan 0.000 0.459 97 D N -0.104 120.301 120.400 0.009 0.000 2.384 97 D HA -0.076 4.564 4.640 0.000 0.000 0.222 97 D C 1.794 178.159 176.300 0.108 0.000 0.976 97 D CA 0.318 54.349 54.000 0.052 0.000 0.915 97 D CB -0.126 40.706 40.800 0.053 0.000 0.896 97 D HN 0.306 nan 8.370 nan 0.000 0.523 98 I N -0.090 120.497 120.570 0.028 0.000 2.406 98 I HA -0.120 4.051 4.170 0.000 0.000 0.249 98 I C 2.492 178.586 176.117 -0.039 0.000 1.122 98 I CA 0.221 61.525 61.300 0.006 0.000 1.431 98 I CB -0.088 37.837 38.000 -0.125 0.000 1.087 98 I HN -0.111 nan 8.210 nan 0.000 0.424 99 R N 1.374 121.799 120.500 -0.125 0.000 2.134 99 R HA -0.215 4.125 4.340 0.000 0.000 0.248 99 R C -0.538 175.709 176.300 -0.087 0.000 1.143 99 R CA 2.258 58.268 56.100 -0.151 0.000 0.957 99 R CB -1.255 28.990 30.300 -0.093 0.000 0.867 99 R HN 0.247 nan 8.270 nan 0.000 0.441 100 P HA -0.111 nan 4.420 nan 0.000 0.225 100 P C 0.148 177.295 177.300 -0.255 0.000 1.148 100 P CA 1.189 64.180 63.100 -0.182 0.000 0.779 100 P CB 0.004 31.545 31.700 -0.266 0.000 0.780 101 Y N -1.328 118.941 120.300 -0.052 0.000 2.503 101 Y HA 0.074 4.624 4.550 0.000 0.000 0.278 101 Y C 1.171 177.066 175.900 -0.009 0.000 1.111 101 Y CA -0.091 58.002 58.100 -0.011 0.000 1.270 101 Y CB 0.004 38.452 38.460 -0.019 0.000 1.063 101 Y HN -0.164 nan 8.280 nan 0.000 0.548 102 I N 0.343 120.941 120.570 0.046 0.000 2.352 102 I HA 0.069 4.239 4.170 0.000 0.000 0.290 102 I C 0.717 176.917 176.117 0.140 0.000 1.036 102 I CA -0.532 60.800 61.300 0.054 0.000 1.336 102 I CB 0.729 38.599 38.000 -0.216 0.000 1.407 102 I HN -0.080 nan 8.210 nan 0.000 0.497 103 S N 7.191 123.015 115.700 0.207 0.000 2.568 103 S HA 0.253 4.723 4.470 0.000 0.000 0.282 103 S C 0.302 175.015 174.600 0.189 0.000 1.338 103 S CA -0.341 57.968 58.200 0.182 0.000 1.045 103 S CB 0.459 63.783 63.200 0.207 0.000 0.873 103 S HN 0.432 nan 8.310 nan 0.000 0.516 104 R N 1.380 121.934 120.500 0.089 0.000 2.674 104 R HA 0.692 5.033 4.340 0.000 0.000 0.266 104 R C -0.206 176.124 176.300 0.050 0.000 1.016 104 R CA -0.635 55.461 56.100 -0.007 0.000 1.062 104 R CB 0.397 30.633 30.300 -0.107 0.000 1.142 104 R HN 0.890 nan 8.270 nan 0.000 0.517 105 c N -2.320 116.272 118.600 -0.013 0.000 3.241 105 c HA 0.846 5.416 4.570 0.000 0.000 0.312 105 c C -0.514 173.491 174.090 -0.141 0.000 1.350 105 c CA -0.860 55.411 56.329 -0.096 0.000 1.415 105 c CB 1.886 44.331 42.510 -0.108 0.000 1.770 105 c HN 0.653 nan 8.230 nan 0.000 0.466 106 S N 0.106 115.672 115.700 -0.223 0.000 2.548 106 S HA 0.731 5.201 4.470 0.000 0.000 0.276 106 S C -1.019 173.377 174.600 -0.339 0.000 1.129 106 S CA -0.475 57.581 58.200 -0.241 0.000 0.931 106 S CB 1.796 64.897 63.200 -0.165 0.000 1.068 106 S HN 0.830 nan 8.310 nan 0.000 0.480 107 V N 2.407 122.006 119.914 -0.525 0.000 2.370 107 V HA 0.444 4.564 4.120 0.000 0.000 0.283 107 V C -0.320 175.547 176.094 -0.378 0.000 1.023 107 V CA -0.523 61.422 62.300 -0.592 0.000 0.857 107 V CB 0.657 31.727 31.823 -1.256 0.000 0.985 107 V HN 1.064 nan 8.190 nan 0.000 0.443 108 c N 3.448 121.923 118.600 -0.209 0.000 2.493 108 c HA 0.549 5.119 4.570 0.000 0.000 0.326 108 c C 0.283 174.338 174.090 -0.059 0.000 1.200 108 c CA -1.067 55.198 56.329 -0.107 0.000 1.739 108 c CB 1.144 43.624 42.510 -0.050 0.000 2.300 108 c HN 0.914 nan 8.230 nan 0.000 0.500 109 E N 1.325 121.508 120.200 -0.028 0.000 2.152 109 E HA 0.523 4.873 4.350 0.000 0.000 0.285 109 E C -0.195 176.422 176.600 0.029 0.000 1.043 109 E CA -0.027 56.376 56.400 0.004 0.000 0.839 109 E CB 0.603 30.306 29.700 0.006 0.000 1.069 109 E HN 0.855 nan 8.360 nan 0.000 0.399 110 A N 5.008 127.868 122.820 0.066 0.000 2.311 110 A HA 0.499 4.819 4.320 0.000 0.000 0.334 110 A C -2.023 175.638 177.584 0.128 0.000 1.139 110 A CA -1.440 50.645 52.037 0.080 0.000 0.830 110 A CB 0.821 19.866 19.000 0.075 0.000 1.234 110 A HN 0.606 nan 8.150 nan 0.000 0.483 111 P HA 0.172 nan 4.420 nan 0.000 0.222 111 P C 0.186 177.577 177.300 0.151 0.000 1.153 111 P CA 1.632 64.790 63.100 0.097 0.000 0.798 111 P CB 0.309 32.020 31.700 0.017 0.000 0.796 112 A N -1.782 121.044 122.820 0.011 0.000 2.583 112 A HA 0.515 4.836 4.320 0.000 0.000 0.289 112 A C -1.055 176.275 177.584 -0.424 0.000 1.151 112 A CA -0.564 51.287 52.037 -0.309 0.000 0.695 112 A CB 0.745 19.535 19.000 -0.349 0.000 1.290 112 A HN -0.223 nan 8.150 nan 0.000 0.419 113 V N 0.958 120.460 119.914 -0.686 0.000 2.572 113 V HA 0.455 4.575 4.120 0.000 0.000 0.291 113 V C 0.899 176.933 176.094 -0.100 0.000 1.039 113 V CA 0.447 62.528 62.300 -0.364 0.000 1.055 113 V CB 0.694 32.325 31.823 -0.319 0.000 0.969 113 V HN 1.248 nan 8.190 nan 0.000 0.482 114 A N 6.594 129.406 122.820 -0.014 0.000 2.303 114 A HA 0.903 5.223 4.320 0.000 0.000 0.317 114 A C -0.371 177.245 177.584 0.054 0.000 1.149 114 A CA -0.591 51.469 52.037 0.038 0.000 0.822 114 A CB 0.712 19.695 19.000 -0.028 0.000 1.131 114 A HN 0.978 nan 8.150 nan 0.000 0.493 115 I N -1.968 118.630 120.570 0.046 0.000 3.145 115 I HA 0.929 5.099 4.170 0.000 0.000 0.313 115 I C -0.257 175.768 176.117 -0.153 0.000 1.122 115 I CA -1.280 59.991 61.300 -0.050 0.000 0.987 115 I CB 2.271 40.200 38.000 -0.118 0.000 1.236 115 I HN 0.688 nan 8.210 nan 0.000 0.453 116 A N 2.350 125.080 122.820 -0.150 0.000 2.365 116 A HA 0.851 5.171 4.320 0.000 0.000 0.318 116 A C -0.681 176.752 177.584 -0.252 0.000 1.091 116 A CA -0.563 51.337 52.037 -0.228 0.000 0.763 116 A CB 1.679 20.596 19.000 -0.139 0.000 1.248 116 A HN 1.224 nan 8.150 nan 0.000 0.442 117 V N -0.016 119.678 119.914 -0.367 0.000 2.735 117 V HA 0.719 4.839 4.120 0.000 0.000 0.310 117 V C -0.795 175.049 176.094 -0.416 0.000 1.061 117 V CA -0.682 61.453 62.300 -0.276 0.000 0.913 117 V CB 1.631 33.329 31.823 -0.209 0.000 1.005 117 V HN 0.897 nan 8.190 nan 0.000 0.428 118 H N 2.775 121.827 119.070 -0.030 0.000 2.572 118 H HA 0.480 5.036 4.556 0.000 0.000 0.359 118 H C 0.534 175.859 175.328 -0.005 0.000 1.134 118 H CA 0.097 56.146 56.048 0.002 0.000 1.187 118 H CB 2.504 32.283 29.762 0.029 0.000 1.597 118 H HN 0.880 nan 8.280 nan 0.000 0.524 119 S N 1.301 117.065 115.700 0.107 0.000 2.483 119 S HA -0.066 4.405 4.470 0.000 0.000 0.221 119 S C 0.541 175.176 174.600 0.058 0.000 1.030 119 S CA -0.063 58.168 58.200 0.053 0.000 0.925 119 S CB 0.201 63.411 63.200 0.017 0.000 0.795 119 S HN 0.731 nan 8.310 nan 0.000 0.511 120 Q N 1.174 121.027 119.800 0.089 0.000 2.475 120 Q HA -0.165 4.176 4.340 0.000 0.000 0.280 120 Q C -0.775 175.251 176.000 0.044 0.000 1.234 120 Q CA 1.112 56.957 55.803 0.071 0.000 0.873 120 Q CB -1.726 27.039 28.738 0.046 0.000 1.256 120 Q HN 0.771 nan 8.270 nan 0.000 0.475 121 D N -1.455 118.968 120.400 0.037 0.000 2.622 121 D HA 0.218 4.858 4.640 0.000 0.000 0.255 121 D C 0.825 177.124 176.300 -0.001 0.000 1.246 121 D CA 0.255 54.261 54.000 0.010 0.000 0.795 121 D CB 1.795 42.594 40.800 -0.001 0.000 1.369 121 D HN -0.033 nan 8.370 nan 0.000 0.425 122 V N -0.267 119.633 119.914 -0.023 0.000 2.759 122 V HA 0.068 4.188 4.120 0.000 0.000 0.256 122 V C 0.891 176.964 176.094 -0.036 0.000 1.080 122 V CA 0.826 63.103 62.300 -0.038 0.000 1.101 122 V CB -0.468 31.319 31.823 -0.060 0.000 0.698 122 V HN 0.293 nan 8.190 nan 0.000 0.477 123 S N 1.256 116.938 115.700 -0.030 0.000 2.548 123 S HA 0.553 5.024 4.470 0.000 0.000 0.277 123 S C -0.171 174.413 174.600 -0.028 0.000 1.315 123 S CA -0.271 57.911 58.200 -0.030 0.000 1.050 123 S CB 0.881 64.060 63.200 -0.036 0.000 0.918 123 S HN 0.332 nan 8.310 nan 0.000 0.497 124 I N 5.924 126.481 120.570 -0.023 0.000 2.471 124 I HA 0.186 4.357 4.170 0.000 0.000 0.286 124 I C -1.584 174.539 176.117 0.010 0.000 1.079 124 I CA -1.694 59.594 61.300 -0.019 0.000 1.398 124 I CB -0.026 37.966 38.000 -0.014 0.000 1.403 124 I HN 0.396 nan 8.210 nan 0.000 0.530 125 P HA 0.077 nan 4.420 nan 0.000 0.271 125 P C -0.460 176.885 177.300 0.075 0.000 1.216 125 P CA -0.050 63.051 63.100 0.003 0.000 0.776 125 P CB 0.483 32.163 31.700 -0.033 0.000 0.881 126 H N 0.164 119.192 119.070 -0.070 0.000 2.607 126 H HA 0.154 4.710 4.556 0.000 0.000 0.367 126 H C 0.297 175.566 175.328 -0.099 0.000 1.181 126 H CA -0.656 55.351 56.048 -0.067 0.000 1.402 126 H CB 0.820 30.553 29.762 -0.049 0.000 1.474 126 H HN 0.446 nan 8.280 nan 0.000 0.596 127 c N 3.101 121.686 118.600 -0.025 0.000 2.520 127 c HA 0.166 4.737 4.570 0.000 0.000 0.376 127 c C -1.557 172.472 174.090 -0.102 0.000 1.268 127 c CA -1.157 55.115 56.329 -0.095 0.000 2.414 127 c CB 0.179 42.666 42.510 -0.038 0.000 2.521 127 c HN 0.655 nan 8.230 nan 0.000 0.618 128 P HA 0.195 nan 4.420 nan 0.000 0.269 128 P C -0.718 176.582 177.300 -0.000 0.000 1.217 128 P CA 0.115 63.053 63.100 -0.271 0.000 0.783 128 P CB 0.341 31.613 31.700 -0.714 0.000 0.898 129 A N 1.732 124.591 122.820 0.065 0.000 2.520 129 A HA 0.416 4.736 4.320 0.000 0.000 0.245 129 A C 1.461 179.210 177.584 0.275 0.000 1.072 129 A CA 0.769 52.886 52.037 0.134 0.000 0.761 129 A CB -1.406 17.647 19.000 0.088 0.000 1.004 129 A HN 0.880 nan 8.150 nan 0.000 0.499 130 G N 0.633 109.557 108.800 0.206 0.000 2.175 130 G HA2 -0.222 3.738 3.960 0.000 0.000 0.244 130 G HA3 -0.222 3.738 3.960 0.000 0.000 0.244 130 G C -0.264 174.702 174.900 0.110 0.000 0.982 130 G CA 0.321 45.509 45.100 0.146 0.000 0.641 130 G HN 0.818 nan 8.290 nan 0.000 0.527 131 W N 1.219 122.486 121.300 -0.055 0.000 2.606 131 W HA 0.789 5.449 4.660 0.001 0.000 0.332 131 W C 0.650 177.122 176.519 -0.079 0.000 1.052 131 W CA -1.062 56.241 57.345 -0.069 0.000 1.223 131 W CB 0.884 30.298 29.460 -0.078 0.000 1.383 131 W HN 0.408 nan 8.180 nan 0.000 0.524 132 R N 0.706 121.277 120.500 0.119 0.000 2.732 132 R HA 0.788 5.128 4.340 0.000 0.000 0.278 132 R C -0.158 176.160 176.300 0.029 0.000 0.976 132 R CA -0.848 55.276 56.100 0.041 0.000 0.963 132 R CB 1.770 32.071 30.300 0.001 0.000 1.150 132 R HN 0.327 nan 8.270 nan 0.000 0.478 133 S N 1.538 117.233 115.700 -0.009 0.000 2.545 133 S HA 0.215 4.685 4.470 0.000 0.000 0.275 133 S C 0.741 175.336 174.600 -0.008 0.000 1.299 133 S CA -0.778 57.402 58.200 -0.033 0.000 1.048 133 S CB 0.500 63.675 63.200 -0.040 0.000 0.938 133 S HN 0.684 nan 8.310 nan 0.000 0.496 134 L N 2.838 124.034 121.223 -0.046 0.000 2.388 134 L HA 0.405 4.745 4.340 0.000 0.000 0.209 134 L C 0.040 177.082 176.870 0.286 0.000 1.061 134 L CA -0.093 54.791 54.840 0.074 0.000 0.834 134 L CB 0.122 42.175 42.059 -0.009 0.000 1.029 134 L HN 0.878 nan 8.230 nan 0.000 0.473 135 W N 0.209 121.520 121.300 0.019 0.000 3.064 135 W HA 0.514 5.174 4.660 0.000 0.000 0.328 135 W C -1.848 174.677 176.519 0.010 0.000 1.210 135 W CA -1.795 55.562 57.345 0.020 0.000 1.178 135 W CB -0.066 29.416 29.460 0.037 0.000 1.416 135 W HN -0.081 nan 8.180 nan 0.000 0.568 136 I N 0.950 121.727 120.570 0.345 0.000 2.693 136 I HA 1.098 5.268 4.170 0.000 0.000 0.303 136 I C 0.166 176.450 176.117 0.279 0.000 1.025 136 I CA -0.707 60.698 61.300 0.176 0.000 1.086 136 I CB 1.925 39.961 38.000 0.060 0.000 1.268 136 I HN 1.053 nan 8.210 nan 0.000 0.440 137 G N 2.798 111.675 108.800 0.130 0.000 2.588 137 G HA2 0.490 4.450 3.960 0.000 0.000 0.281 137 G HA3 0.490 4.450 3.960 0.000 0.000 0.281 137 G C -2.236 172.605 174.900 -0.099 0.000 1.223 137 G CA -0.652 44.544 45.100 0.159 0.000 0.871 137 G HN 0.576 nan 8.290 nan 0.000 0.492 138 Y N 0.350 120.885 120.300 0.392 0.000 2.429 138 Y HA 0.565 5.115 4.550 0.000 0.000 0.342 138 Y C 0.582 176.902 175.900 0.700 0.000 1.004 138 Y CA -0.703 57.681 58.100 0.472 0.000 1.075 138 Y CB 2.451 41.157 38.460 0.410 0.000 1.214 138 Y HN 0.283 nan 8.280 nan 0.000 0.455 139 S N 3.650 119.828 115.700 0.797 0.000 2.686 139 S HA 0.065 4.535 4.470 0.000 0.000 0.324 139 S C -0.712 174.301 174.600 0.688 0.000 1.172 139 S CA -0.242 58.383 58.200 0.708 0.000 1.127 139 S CB -0.915 62.589 63.200 0.506 0.000 1.338 139 S HN 0.406 nan 8.310 nan 0.000 0.547 140 F N 4.620 124.706 119.950 0.228 0.000 2.413 140 F HA 0.359 4.887 4.527 0.000 0.000 0.359 140 F C 0.444 176.112 175.800 -0.219 0.000 1.122 140 F CA -1.339 56.418 58.000 -0.405 0.000 1.160 140 F CB 0.472 39.214 39.000 -0.432 0.000 1.146 140 F HN 0.391 nan 8.300 nan 0.000 0.514 141 L N 6.971 127.940 121.223 -0.424 0.000 2.265 141 L HA 0.372 4.712 4.340 0.000 0.000 0.195 141 L C 0.160 176.677 176.870 -0.588 0.000 1.083 141 L CA 1.259 55.859 54.840 -0.401 0.000 0.798 141 L CB -0.171 41.776 42.059 -0.186 0.000 0.989 141 L HN 0.685 nan 8.230 nan 0.000 0.472 142 M N -2.226 117.022 119.600 -0.586 0.000 3.331 142 M HA 0.437 4.917 4.480 0.000 0.000 0.281 142 M C -1.629 174.513 176.300 -0.263 0.000 1.338 142 M CA -0.830 54.109 55.300 -0.602 0.000 0.827 142 M CB 2.283 34.492 32.600 -0.653 0.000 1.674 142 M HN 0.169 nan 8.290 nan 0.000 0.477 143 H N -1.231 117.680 119.070 -0.265 0.000 3.042 143 H HA 0.788 5.344 4.556 0.000 0.000 0.346 143 H C -2.025 173.289 175.328 -0.023 0.000 1.294 143 H CA -0.329 55.755 56.048 0.061 0.000 1.141 143 H CB 1.772 31.418 29.762 -0.193 0.000 1.872 143 H HN 1.008 nan 8.280 nan 0.000 0.541 144 T N -1.347 113.438 114.554 0.384 0.000 2.883 144 T HA 0.828 5.178 4.350 0.000 0.000 0.301 144 T C -0.322 174.625 174.700 0.412 0.000 1.158 144 T CA -0.015 62.237 62.100 0.252 0.000 1.007 144 T CB 2.274 71.324 68.868 0.303 0.000 1.186 144 T HN 1.087 nan 8.240 nan 0.000 0.499 145 A N 1.436 124.430 122.820 0.290 0.000 2.686 145 A HA 0.972 5.292 4.320 0.000 0.000 0.178 145 A C 0.561 178.284 177.584 0.231 0.000 1.076 145 A CA -0.153 52.084 52.037 0.333 0.000 1.681 145 A CB -0.314 18.968 19.000 0.470 0.000 2.250 145 A HN 1.878 nan 8.150 nan 0.000 0.846 146 A N 0.012 122.999 122.820 0.278 0.000 2.567 146 A HA 0.496 4.817 4.320 0.000 0.000 0.240 146 A C 1.580 179.245 177.584 0.135 0.000 1.053 146 A CA 1.335 53.480 52.037 0.180 0.000 0.755 146 A CB -1.322 17.805 19.000 0.212 0.000 0.978 146 A HN 2.710 nan 8.150 nan 0.000 0.507 147 G N 2.481 111.333 108.800 0.086 0.000 2.596 147 G HA2 -0.308 3.652 3.960 0.000 0.000 0.295 147 G HA3 -0.308 3.652 3.960 0.000 0.000 0.295 147 G C 0.293 175.237 174.900 0.074 0.000 1.240 147 G CA 0.960 46.101 45.100 0.068 0.000 0.985 147 G HN 1.690 nan 8.290 nan 0.000 0.555 148 D N 0.680 121.110 120.400 0.051 0.000 2.424 148 D HA 0.261 4.901 4.640 0.000 0.000 0.220 148 D C 0.417 176.712 176.300 -0.007 0.000 1.150 148 D CA 0.113 54.133 54.000 0.034 0.000 0.831 148 D CB 0.150 40.958 40.800 0.012 0.000 0.981 148 D HN 0.430 nan 8.370 nan 0.000 0.500 149 E N 0.412 120.621 120.200 0.016 0.000 2.349 149 E HA 0.596 4.946 4.350 0.000 0.000 0.265 149 E C 0.811 177.331 176.600 -0.132 0.000 1.064 149 E CA -0.101 56.281 56.400 -0.030 0.000 0.886 149 E CB 1.586 31.335 29.700 0.082 0.000 1.036 149 E HN 0.350 nan 8.360 nan 0.000 0.413 150 G N -0.599 107.957 108.800 -0.407 0.000 2.512 150 G HA2 0.472 4.432 3.960 0.000 0.000 0.181 150 G HA3 0.472 4.432 3.960 0.000 0.000 0.181 150 G C -0.375 173.880 174.900 -1.075 0.000 1.173 150 G CA 0.128 44.724 45.100 -0.840 0.000 0.988 150 G HN 0.797 nan 8.290 nan 0.000 0.485 151 G N -2.141 105.812 108.800 -1.411 0.000 2.348 151 G HA2 0.837 4.797 3.960 0.000 0.000 0.296 151 G HA3 0.837 4.797 3.960 0.000 0.000 0.296 151 G C -0.390 173.836 174.900 -1.122 0.000 1.258 151 G CA 0.827 45.300 45.100 -1.047 0.000 0.868 151 G HN 2.184 nan 8.290 nan 0.000 0.488 152 G N -1.493 106.927 108.800 -0.635 0.000 2.608 152 G HA2 0.592 4.552 3.960 0.000 0.000 0.291 152 G HA3 0.592 4.552 3.960 0.000 0.000 0.291 152 G C -1.692 173.000 174.900 -0.346 0.000 1.425 152 G CA -0.468 44.315 45.100 -0.528 0.000 0.787 152 G HN 0.523 nan 8.290 nan 0.000 0.484 153 Q N -0.197 119.393 119.800 -0.350 0.000 2.248 153 Q HA 0.611 4.951 4.340 0.000 0.000 0.263 153 Q C -0.099 175.809 176.000 -0.154 0.000 1.007 153 Q CA -0.799 54.880 55.803 -0.206 0.000 0.877 153 Q CB 1.750 30.387 28.738 -0.169 0.000 1.315 153 Q HN 0.541 nan 8.270 nan 0.000 0.454 154 S N 1.061 116.714 115.700 -0.077 0.000 2.489 154 S HA 0.214 4.685 4.470 0.000 0.000 0.277 154 S C 1.192 175.785 174.600 -0.011 0.000 1.230 154 S CA -0.475 57.694 58.200 -0.053 0.000 1.053 154 S CB 0.123 63.310 63.200 -0.022 0.000 0.955 154 S HN 0.597 nan 8.310 nan 0.000 0.488 155 L N 4.849 126.049 121.223 -0.037 0.000 2.265 155 L HA -0.020 4.320 4.340 0.000 0.000 0.215 155 L C 2.208 179.181 176.870 0.171 0.000 1.117 155 L CA 0.672 55.519 54.840 0.012 0.000 0.782 155 L CB -0.377 41.607 42.059 -0.126 0.000 0.914 155 L HN 0.644 nan 8.230 nan 0.000 0.441 156 V N -1.511 118.446 119.914 0.072 0.000 3.406 156 V HA 0.025 4.146 4.120 0.000 0.000 0.263 156 V C 1.297 177.414 176.094 0.038 0.000 1.172 156 V CA 0.222 62.547 62.300 0.043 0.000 1.140 156 V CB 0.468 32.292 31.823 0.002 0.000 0.784 156 V HN 0.344 nan 8.190 nan 0.000 0.467 157 S N 0.150 115.890 115.700 0.066 0.000 2.565 157 S HA 0.321 4.791 4.470 0.000 0.000 0.274 157 S C -1.303 173.360 174.600 0.106 0.000 1.309 157 S CA -0.956 57.289 58.200 0.074 0.000 1.043 157 S CB 1.404 64.649 63.200 0.075 0.000 0.939 157 S HN 0.241 nan 8.310 nan 0.000 0.504 158 P HA 0.008 nan 4.420 nan 0.000 0.221 158 P C 1.365 178.855 177.300 0.316 0.000 1.145 158 P CA 0.961 64.140 63.100 0.131 0.000 0.795 158 P CB -0.153 31.623 31.700 0.127 0.000 0.775 159 G N -0.085 108.882 108.800 0.277 0.000 2.498 159 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 159 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 159 G C 1.429 176.520 174.900 0.317 0.000 1.119 159 G CA 0.964 46.249 45.100 0.309 0.000 0.766 159 G HN 0.417 nan 8.290 nan 0.000 0.552 160 S N -1.944 113.925 115.700 0.283 0.000 2.593 160 S HA 0.135 4.605 4.470 0.000 0.000 0.217 160 S C 0.709 175.598 174.600 0.481 0.000 0.966 160 S CA -0.110 58.275 58.200 0.309 0.000 0.914 160 S CB -0.188 63.157 63.200 0.241 0.000 0.776 160 S HN 0.176 nan 8.310 nan 0.000 0.523 161 c N 2.699 121.573 118.600 0.457 0.000 2.409 161 c HA 0.601 5.172 4.570 0.000 0.000 0.297 161 c C -0.337 174.119 174.090 0.611 0.000 1.083 161 c CA -1.172 55.450 56.329 0.488 0.000 1.515 161 c CB -1.345 41.322 42.510 0.261 0.000 1.869 161 c HN 0.606 nan 8.230 nan 0.000 0.413 162 L N 5.381 126.949 121.223 0.575 0.000 2.292 162 L HA 0.348 4.688 4.340 0.000 0.000 0.284 162 L C 1.417 178.571 176.870 0.474 0.000 1.065 162 L CA -0.016 55.102 54.840 0.464 0.000 0.806 162 L CB 1.099 43.381 42.059 0.371 0.000 1.175 162 L HN 0.654 nan 8.230 nan 0.000 0.431 163 E N 0.929 121.299 120.200 0.282 0.000 2.110 163 E HA -0.126 4.224 4.350 0.000 0.000 0.193 163 E C -0.368 176.432 176.600 0.333 0.000 0.988 163 E CA 0.976 57.524 56.400 0.247 0.000 0.804 163 E CB 0.231 29.933 29.700 0.005 0.000 0.745 163 E HN 0.591 nan 8.360 nan 0.000 0.458 164 D N -0.152 120.395 120.400 0.245 0.000 2.308 164 D HA 0.131 4.771 4.640 0.000 0.000 0.242 164 D C -0.851 175.512 176.300 0.105 0.000 1.059 164 D CA -0.448 53.653 54.000 0.168 0.000 0.830 164 D CB 0.926 41.764 40.800 0.064 0.000 1.161 164 D HN -0.058 nan 8.370 nan 0.000 0.494 165 F N 3.272 123.038 119.950 -0.306 0.000 2.443 165 F HA 0.325 4.852 4.527 0.000 0.000 0.353 165 F C -0.099 175.488 175.800 -0.355 0.000 1.101 165 F CA 0.011 57.638 58.000 -0.621 0.000 1.226 165 F CB 0.539 38.754 39.000 -1.309 0.000 1.140 165 F HN 0.010 nan 8.300 nan 0.000 0.557 166 R N 4.754 124.491 120.500 -1.272 0.000 2.564 166 R HA 0.409 4.749 4.340 0.000 0.000 0.284 166 R C 0.335 176.083 176.300 -0.919 0.000 1.031 166 R CA -0.170 55.429 56.100 -0.835 0.000 0.904 166 R CB 1.402 31.536 30.300 -0.276 0.000 1.199 166 R HN 0.814 nan 8.270 nan 0.000 0.443 167 A N 1.445 123.867 122.820 -0.663 0.000 1.933 167 A HA -0.052 4.268 4.320 0.000 0.000 0.218 167 A C 0.488 178.059 177.584 -0.022 0.000 1.175 167 A CA 1.439 53.325 52.037 -0.251 0.000 0.628 167 A CB 0.095 19.042 19.000 -0.088 0.000 0.814 167 A HN 0.545 nan 8.150 nan 0.000 0.444 168 T N 0.460 114.962 114.554 -0.087 0.000 3.150 168 T HA 0.430 4.781 4.350 0.000 0.000 0.383 168 T C -2.518 172.185 174.700 0.005 0.000 1.313 168 T CA -0.871 61.204 62.100 -0.043 0.000 1.235 168 T CB 1.558 70.345 68.868 -0.134 0.000 1.088 168 T HN 0.138 nan 8.240 nan 0.000 0.556 169 P HA 0.148 nan 4.420 nan 0.000 0.241 169 P C -0.124 177.349 177.300 0.289 0.000 1.191 169 P CA 0.259 63.427 63.100 0.113 0.000 0.771 169 P CB -0.135 31.503 31.700 -0.105 0.000 0.929 170 F N -2.053 118.013 119.950 0.194 0.000 2.643 170 F HA 0.698 5.226 4.527 0.000 0.000 0.314 170 F C -1.105 174.843 175.800 0.246 0.000 1.096 170 F CA -2.305 55.830 58.000 0.226 0.000 0.953 170 F CB 0.836 39.953 39.000 0.194 0.000 1.345 170 F HN -0.338 nan 8.300 nan 0.000 0.468 171 I N 0.872 121.575 120.570 0.223 0.000 2.892 171 I HA 0.450 4.620 4.170 0.000 0.000 0.306 171 I C -1.296 174.900 176.117 0.131 0.000 1.078 171 I CA -0.727 60.461 61.300 -0.187 0.000 1.032 171 I CB 2.190 39.933 38.000 -0.428 0.000 1.229 171 I HN 0.943 nan 8.210 nan 0.000 0.435 172 E N 5.424 125.591 120.200 -0.056 0.000 2.175 172 E HA 0.422 4.772 4.350 0.000 0.000 0.278 172 E C -1.804 174.725 176.600 -0.118 0.000 0.969 172 E CA -0.636 55.651 56.400 -0.188 0.000 0.796 172 E CB 1.339 31.032 29.700 -0.012 0.000 1.104 172 E HN 0.638 nan 8.360 nan 0.000 0.395 173 c N 4.309 122.820 118.600 -0.148 0.000 2.322 173 c HA 0.323 4.893 4.570 0.000 0.000 0.324 173 c C -0.233 173.809 174.090 -0.080 0.000 1.249 173 c CA -0.975 55.347 56.329 -0.012 0.000 1.453 173 c CB -0.071 42.532 42.510 0.154 0.000 2.145 173 c HN 0.759 nan 8.230 nan 0.000 0.466 174 N N 2.069 120.743 118.700 -0.044 0.000 3.243 174 N HA 0.338 5.078 4.740 0.000 0.000 0.310 174 N C 1.372 176.829 175.510 -0.088 0.000 1.313 174 N CA 0.769 53.782 53.050 -0.062 0.000 1.204 174 N CB 0.163 38.639 38.487 -0.018 0.000 1.483 174 N HN 0.996 nan 8.380 nan 0.000 0.553 175 G N 1.795 110.521 108.800 -0.123 0.000 2.674 175 G HA2 -0.500 3.461 3.960 0.000 0.000 0.367 175 G HA3 -0.500 3.461 3.960 0.000 0.000 0.367 175 G C 1.433 176.213 174.900 -0.199 0.000 1.087 175 G CA 1.020 46.001 45.100 -0.198 0.000 0.898 175 G HN 0.547 nan 8.290 nan 0.000 0.652 176 A N -0.773 121.922 122.820 -0.207 0.000 2.024 176 A HA 0.037 4.357 4.320 0.000 0.000 0.220 176 A C 2.368 179.881 177.584 -0.119 0.000 1.164 176 A CA 2.477 54.401 52.037 -0.188 0.000 0.643 176 A CB -0.386 18.508 19.000 -0.176 0.000 0.806 176 A HN 0.562 nan 8.150 nan 0.000 0.451 177 R N -0.939 119.506 120.500 -0.092 0.000 2.148 177 R HA 0.048 4.388 4.340 0.000 0.000 0.227 177 R C 1.409 177.677 176.300 -0.054 0.000 1.103 177 R CA 1.005 57.068 56.100 -0.062 0.000 0.983 177 R CB -0.639 29.635 30.300 -0.044 0.000 0.874 177 R HN 0.862 nan 8.270 nan 0.000 0.451 178 G N -0.068 108.696 108.800 -0.060 0.000 2.176 178 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 178 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 178 G C -0.035 174.853 174.900 -0.020 0.000 1.024 178 G CA 0.747 45.823 45.100 -0.039 0.000 0.755 178 G HN 0.579 nan 8.290 nan 0.000 0.507 179 T N -3.279 111.261 114.554 -0.023 0.000 2.906 179 T HA 0.728 5.078 4.350 0.000 0.000 0.295 179 T C -0.136 174.554 174.700 -0.017 0.000 1.075 179 T CA -0.291 61.793 62.100 -0.028 0.000 1.005 179 T CB 2.789 71.630 68.868 -0.045 0.000 1.136 179 T HN 0.789 nan 8.240 nan 0.000 0.498 180 c N 1.222 119.791 118.600 -0.052 0.000 2.779 180 c HA 0.997 5.567 4.570 0.000 0.000 0.314 180 c C -0.597 173.423 174.090 -0.117 0.000 1.231 180 c CA -0.465 55.823 56.329 -0.069 0.000 1.652 180 c CB 1.149 43.603 42.510 -0.094 0.000 2.198 180 c HN 1.225 nan 8.230 nan 0.000 0.483 181 H N -1.065 117.812 119.070 -0.321 0.000 2.967 181 H HA 0.460 5.016 4.556 0.000 0.000 0.318 181 H C -2.113 172.866 175.328 -0.581 0.000 1.375 181 H CA -0.633 55.127 56.048 -0.481 0.000 1.132 181 H CB 0.754 30.192 29.762 -0.540 0.000 1.848 181 H HN 0.630 nan 8.280 nan 0.000 0.524 182 Y N 2.061 121.750 120.300 -1.018 0.000 2.342 182 Y HA 0.363 4.914 4.550 0.000 0.000 0.338 182 Y C -0.702 174.645 175.900 -0.921 0.000 0.965 182 Y CA -0.331 57.340 58.100 -0.715 0.000 1.159 182 Y CB 0.694 38.860 38.460 -0.489 0.000 1.157 182 Y HN 0.384 nan 8.280 nan 0.000 0.486 183 Y N 0.381 120.591 120.300 -0.149 0.000 2.419 183 Y HA 0.446 4.997 4.550 0.000 0.000 0.328 183 Y C 1.137 176.996 175.900 -0.069 0.000 1.162 183 Y CA -0.751 57.295 58.100 -0.090 0.000 1.174 183 Y CB 1.644 40.102 38.460 -0.003 0.000 1.228 183 Y HN 0.715 nan 8.280 nan 0.000 0.473 184 A N 1.426 124.300 122.820 0.090 0.000 2.131 184 A HA -0.217 4.103 4.320 0.000 0.000 0.220 184 A C 1.480 179.010 177.584 -0.089 0.000 1.158 184 A CA 1.771 53.807 52.037 -0.001 0.000 0.665 184 A CB -0.764 18.245 19.000 0.016 0.000 0.795 184 A HN 0.824 nan 8.150 nan 0.000 0.460 185 N N -0.271 118.394 118.700 -0.059 0.000 2.314 185 N HA 0.026 4.766 4.740 0.000 0.000 0.200 185 N C -0.221 175.130 175.510 -0.265 0.000 1.135 185 N CA 0.052 52.972 53.050 -0.216 0.000 0.835 185 N CB -0.228 38.219 38.487 -0.067 0.000 0.989 185 N HN 0.322 nan 8.380 nan 0.000 0.478 186 K N 0.725 121.053 120.400 -0.120 0.000 2.339 186 K HA 0.156 4.476 4.320 0.000 0.000 0.286 186 K C -0.952 175.663 176.600 0.025 0.000 1.050 186 K CA 0.047 56.358 56.287 0.040 0.000 0.956 186 K CB 0.557 33.019 32.500 -0.064 0.000 0.990 186 K HN 0.199 nan 8.250 nan 0.000 0.475 187 Y N 0.425 120.941 120.300 0.360 0.000 2.425 187 Y HA 0.182 4.732 4.550 0.000 0.000 0.344 187 Y C 0.175 176.326 175.900 0.417 0.000 0.969 187 Y CA -1.084 57.157 58.100 0.235 0.000 1.052 187 Y CB 2.268 40.790 38.460 0.104 0.000 1.215 187 Y HN 0.581 nan 8.280 nan 0.000 0.451 188 S N 2.302 118.285 115.700 0.471 0.000 2.503 188 S HA 0.728 5.199 4.470 0.000 0.000 0.301 188 S C -1.334 173.419 174.600 0.256 0.000 1.087 188 S CA -0.672 57.872 58.200 0.573 0.000 1.042 188 S CB 1.090 64.709 63.200 0.697 0.000 1.043 188 S HN 0.380 nan 8.310 nan 0.000 0.489 189 F N 1.306 121.327 119.950 0.119 0.000 2.482 189 F HA 0.707 5.234 4.527 0.000 0.000 0.331 189 F C -0.734 175.007 175.800 -0.099 0.000 1.115 189 F CA -0.744 57.303 58.000 0.078 0.000 0.955 189 F CB 1.372 40.348 39.000 -0.040 0.000 1.136 189 F HN 0.647 nan 8.300 nan 0.000 0.452 190 W N 3.172 124.686 121.300 0.357 0.000 2.950 190 W HA 0.650 5.310 4.660 0.000 0.000 0.340 190 W C -1.197 175.447 176.519 0.208 0.000 1.139 190 W CA -0.956 56.587 57.345 0.330 0.000 1.188 190 W CB 0.845 30.547 29.460 0.403 0.000 1.426 190 W HN 0.112 nan 8.180 nan 0.000 0.531 191 L N 2.179 123.631 121.223 0.381 0.000 2.461 191 L HA 0.306 4.646 4.340 0.000 0.000 0.272 191 L C 1.089 178.105 176.870 0.244 0.000 1.197 191 L CA 0.323 55.294 54.840 0.218 0.000 0.836 191 L CB 0.165 42.300 42.059 0.127 0.000 1.105 191 L HN 0.563 nan 8.230 nan 0.000 0.477 192 T N -1.322 113.327 114.554 0.158 0.000 2.881 192 T HA 0.540 4.890 4.350 0.000 0.000 0.278 192 T C 0.065 174.825 174.700 0.099 0.000 0.982 192 T CA -0.525 61.654 62.100 0.132 0.000 0.989 192 T CB 0.942 69.867 68.868 0.095 0.000 1.058 192 T HN 0.698 nan 8.240 nan 0.000 0.529 193 T N 0.219 114.822 114.554 0.081 0.000 2.738 193 T HA 0.550 4.901 4.350 0.000 0.000 0.298 193 T C -0.015 174.706 174.700 0.036 0.000 0.962 193 T CA -0.812 61.315 62.100 0.046 0.000 0.972 193 T CB -0.475 68.399 68.868 0.010 0.000 0.928 193 T HN 0.589 nan 8.240 nan 0.000 0.474 194 I N 5.768 126.353 120.570 0.025 0.000 2.325 194 I HA 0.244 4.414 4.170 0.000 0.000 0.291 194 I C -1.368 174.755 176.117 0.011 0.000 1.019 194 I CA -2.677 58.633 61.300 0.015 0.000 1.302 194 I CB 1.964 39.965 38.000 0.003 0.000 1.401 194 I HN 0.426 nan 8.210 nan 0.000 0.485 195 P HA -0.118 nan 4.420 nan 0.000 0.215 195 P C -0.049 177.258 177.300 0.013 0.000 1.153 195 P CA 1.093 64.199 63.100 0.010 0.000 0.853 195 P CB 0.180 31.889 31.700 0.015 0.000 0.788 196 E N -0.894 119.317 120.200 0.019 0.000 2.422 196 E HA -0.042 4.308 4.350 0.000 0.000 0.260 196 E C 1.242 177.860 176.600 0.029 0.000 1.108 196 E CA 0.163 56.582 56.400 0.031 0.000 0.943 196 E CB 0.100 29.828 29.700 0.047 0.000 0.961 196 E HN -0.041 nan 8.360 nan 0.000 0.443 197 Q N 0.796 120.618 119.800 0.036 0.000 2.123 197 Q HA -0.081 4.259 4.340 0.000 0.000 0.199 197 Q C 0.767 176.790 176.000 0.038 0.000 0.966 197 Q CA 1.911 57.731 55.803 0.028 0.000 0.845 197 Q CB 0.295 29.048 28.738 0.024 0.000 0.907 197 Q HN 0.555 nan 8.270 nan 0.000 0.439 198 S N -3.313 112.429 115.700 0.070 0.000 2.583 198 S HA 0.218 4.688 4.470 0.000 0.000 0.264 198 S C -0.351 174.343 174.600 0.157 0.000 1.008 198 S CA -0.673 57.579 58.200 0.087 0.000 1.435 198 S CB -0.090 63.160 63.200 0.083 0.000 1.236 198 S HN 0.143 nan 8.310 nan 0.000 0.669 199 F N 2.607 122.556 119.950 -0.002 0.000 2.671 199 F HA 0.570 5.098 4.527 0.000 0.000 0.332 199 F C -0.847 174.954 175.800 0.001 0.000 1.189 199 F CA -0.271 57.728 58.000 -0.002 0.000 0.988 199 F CB 1.912 40.910 39.000 -0.004 0.000 1.258 199 F HN 0.185 nan 8.300 nan 0.000 0.471 200 Q N 4.435 124.028 119.800 -0.346 0.000 2.456 200 Q HA 0.379 4.719 4.340 0.000 0.000 0.252 200 Q C 0.286 176.102 176.000 -0.307 0.000 1.042 200 Q CA -0.215 55.474 55.803 -0.191 0.000 0.766 200 Q CB 1.379 30.045 28.738 -0.119 0.000 1.196 200 Q HN 0.964 nan 8.270 nan 0.000 0.504 201 G N 1.948 110.662 108.800 -0.143 0.000 2.838 201 G HA2 0.029 3.990 3.960 0.000 0.000 0.210 201 G HA3 0.029 3.990 3.960 0.000 0.000 0.210 201 G C 0.209 175.101 174.900 -0.012 0.000 1.153 201 G CA 0.261 45.319 45.100 -0.069 0.000 0.778 201 G HN 0.512 nan 8.290 nan 0.000 0.539 202 T N 2.300 116.852 114.554 -0.003 0.000 3.209 202 T HA 0.401 4.751 4.350 0.000 0.000 0.366 202 T C -2.702 171.996 174.700 -0.003 0.000 1.293 202 T CA -0.850 61.252 62.100 0.005 0.000 1.417 202 T CB 2.036 70.918 68.868 0.024 0.000 1.013 202 T HN -0.058 nan 8.240 nan 0.000 0.572 203 P HA 0.294 nan 4.420 nan 0.000 0.269 203 P C -0.375 176.924 177.300 -0.001 0.000 1.209 203 P CA -0.445 62.649 63.100 -0.010 0.000 0.776 203 P CB 0.479 32.170 31.700 -0.015 0.000 0.876 204 S N 0.884 116.586 115.700 0.004 0.000 2.448 204 S HA 0.667 5.137 4.470 0.000 0.000 0.320 204 S C 0.109 174.710 174.600 0.002 0.000 1.071 204 S CA -0.933 57.270 58.200 0.005 0.000 1.113 204 S CB 0.866 64.071 63.200 0.009 0.000 0.972 204 S HN 0.609 nan 8.310 nan 0.000 0.465 205 A N 2.623 125.442 122.820 -0.002 0.000 2.561 205 A HA 0.456 4.776 4.320 0.000 0.000 0.234 205 A C 0.271 177.847 177.584 -0.013 0.000 1.055 205 A CA 0.226 52.258 52.037 -0.007 0.000 0.756 205 A CB -0.071 18.925 19.000 -0.007 0.000 0.986 205 A HN 0.918 nan 8.150 nan 0.000 0.505 206 D N -0.839 119.547 120.400 -0.024 0.000 2.654 206 D HA 0.547 5.187 4.640 0.000 0.000 0.231 206 D C -1.281 174.984 176.300 -0.058 0.000 1.239 206 D CA -0.064 53.910 54.000 -0.042 0.000 0.790 206 D CB 1.718 42.486 40.800 -0.053 0.000 1.480 206 D HN 0.369 nan 8.370 nan 0.000 0.442 207 T N 2.020 116.534 114.554 -0.067 0.000 2.812 207 T HA 0.547 4.898 4.350 0.000 0.000 0.282 207 T C -0.418 174.219 174.700 -0.105 0.000 0.990 207 T CA -0.512 61.547 62.100 -0.068 0.000 0.960 207 T CB 0.578 69.421 68.868 -0.042 0.000 0.948 207 T HN 0.163 nan 8.240 nan 0.000 0.438 208 L N 3.693 124.839 121.223 -0.129 0.000 2.287 208 L HA 0.511 4.851 4.340 0.000 0.000 0.287 208 L C 0.520 177.329 176.870 -0.101 0.000 1.022 208 L CA -0.970 53.763 54.840 -0.179 0.000 0.814 208 L CB 1.143 43.029 42.059 -0.288 0.000 1.217 208 L HN 0.378 nan 8.230 nan 0.000 0.420 209 K N 1.439 121.790 120.400 -0.082 0.000 2.138 209 K HA 0.325 4.645 4.320 0.000 0.000 0.251 209 K C 1.041 177.620 176.600 -0.036 0.000 1.015 209 K CA -0.211 56.050 56.287 -0.044 0.000 0.917 209 K CB 1.057 33.537 32.500 -0.033 0.000 1.021 209 K HN 0.718 nan 8.250 nan 0.000 0.485 210 A N 2.099 124.908 122.820 -0.018 0.000 2.285 210 A HA -0.134 4.186 4.320 0.000 0.000 0.214 210 A C 1.597 179.174 177.584 -0.012 0.000 1.188 210 A CA 1.798 53.830 52.037 -0.009 0.000 0.707 210 A CB -1.213 17.782 19.000 -0.009 0.000 0.771 210 A HN 0.950 nan 8.150 nan 0.000 0.488 211 G N -0.310 108.479 108.800 -0.017 0.000 2.887 211 G HA2 0.030 3.990 3.960 0.000 0.000 0.189 211 G HA3 0.030 3.990 3.960 0.000 0.000 0.189 211 G C 0.624 175.518 174.900 -0.010 0.000 1.467 211 G CA 0.954 46.047 45.100 -0.011 0.000 0.818 211 G HN 0.740 nan 8.290 nan 0.000 0.641 212 L N 1.231 122.456 121.223 0.003 0.000 2.935 212 L HA 0.478 4.819 4.340 0.000 0.000 0.243 212 L C 1.506 178.388 176.870 0.021 0.000 1.313 212 L CA -0.213 54.628 54.840 0.002 0.000 0.969 212 L CB -0.053 42.014 42.059 0.014 0.000 1.320 212 L HN 0.380 nan 8.230 nan 0.000 0.511 213 I N -0.570 119.967 120.570 -0.054 0.000 2.194 213 I HA -0.344 3.827 4.170 0.000 0.000 0.246 213 I C 2.220 178.178 176.117 -0.265 0.000 1.093 213 I CA 1.144 62.367 61.300 -0.128 0.000 1.355 213 I CB -0.236 37.625 38.000 -0.231 0.000 1.046 213 I HN 0.509 nan 8.210 nan 0.000 0.413 214 R N 0.395 120.643 120.500 -0.420 0.000 2.185 214 R HA -0.199 4.142 4.340 0.000 0.000 0.247 214 R C 2.233 178.432 176.300 -0.170 0.000 1.159 214 R CA 2.058 57.875 56.100 -0.471 0.000 0.988 214 R CB -0.570 29.541 30.300 -0.315 0.000 0.871 214 R HN 0.571 nan 8.270 nan 0.000 0.458 215 T N -3.302 111.171 114.554 -0.134 0.000 3.113 215 T HA -0.059 4.292 4.350 0.000 0.000 0.263 215 T C 0.796 175.285 174.700 -0.352 0.000 1.143 215 T CA 0.961 62.934 62.100 -0.213 0.000 1.090 215 T CB -0.125 68.574 68.868 -0.281 0.000 0.922 215 T HN 0.381 nan 8.240 nan 0.000 0.521 216 H N 0.032 119.028 119.070 -0.122 0.000 2.594 216 H HA 0.437 4.993 4.556 0.000 0.000 0.279 216 H C -0.118 175.163 175.328 -0.079 0.000 1.042 216 H CA -0.602 55.392 56.048 -0.089 0.000 1.177 216 H CB 0.295 29.999 29.762 -0.096 0.000 1.524 216 H HN 0.315 nan 8.280 nan 0.000 0.537 217 I N 0.812 121.370 120.570 -0.020 0.000 2.354 217 I HA 0.141 4.311 4.170 0.000 0.000 0.292 217 I C 0.705 176.925 176.117 0.173 0.000 0.989 217 I CA -0.632 60.698 61.300 0.050 0.000 1.188 217 I CB 1.490 39.402 38.000 -0.147 0.000 1.342 217 I HN 0.070 nan 8.210 nan 0.000 0.457 218 S N 6.588 122.419 115.700 0.219 0.000 2.558 218 S HA 0.126 4.596 4.470 0.000 0.000 0.287 218 S C 0.269 174.987 174.600 0.197 0.000 1.321 218 S CA -0.109 58.208 58.200 0.195 0.000 1.048 218 S CB 0.290 63.625 63.200 0.225 0.000 0.844 218 S HN 0.419 nan 8.310 nan 0.000 0.512 219 R N 1.766 122.315 120.500 0.082 0.000 2.674 219 R HA 0.705 5.045 4.340 0.000 0.000 0.266 219 R C -0.081 176.230 176.300 0.018 0.000 1.016 219 R CA -0.620 55.458 56.100 -0.036 0.000 1.062 219 R CB 0.384 30.610 30.300 -0.123 0.000 1.142 219 R HN 0.892 nan 8.270 nan 0.000 0.517 220 c N -1.510 117.058 118.600 -0.054 0.000 3.318 220 c HA 0.666 5.236 4.570 0.000 0.000 0.322 220 c C -1.049 172.952 174.090 -0.148 0.000 1.398 220 c CA -0.913 55.322 56.329 -0.156 0.000 1.339 220 c CB 2.176 44.513 42.510 -0.288 0.000 1.668 220 c HN 0.691 nan 8.230 nan 0.000 0.462 221 Q N 0.449 120.112 119.800 -0.227 0.000 2.345 221 Q HA 0.662 5.003 4.340 0.000 0.000 0.275 221 Q C -1.531 174.256 176.000 -0.355 0.000 1.063 221 Q CA -0.575 55.093 55.803 -0.226 0.000 0.819 221 Q CB 2.902 31.546 28.738 -0.156 0.000 1.356 221 Q HN 0.694 nan 8.270 nan 0.000 0.418 222 V N 1.787 121.371 119.914 -0.549 0.000 2.427 222 V HA 0.459 4.579 4.120 0.000 0.000 0.286 222 V C -0.360 175.486 176.094 -0.414 0.000 1.034 222 V CA -0.289 61.605 62.300 -0.676 0.000 0.893 222 V CB 1.207 32.123 31.823 -1.512 0.000 0.982 222 V HN 0.858 nan 8.190 nan 0.000 0.452 223 c N 5.273 123.741 118.600 -0.219 0.000 2.779 223 c HA 0.814 5.384 4.570 0.000 0.000 0.314 223 c C -0.182 174.023 174.090 0.192 0.000 1.231 223 c CA -0.905 55.427 56.329 0.004 0.000 1.652 223 c CB 1.535 44.085 42.510 0.067 0.000 2.198 223 c HN 0.924 nan 8.230 nan 0.000 0.483 224 M N 1.941 121.663 119.600 0.204 0.000 2.324 224 M HA 0.391 4.872 4.480 0.000 0.000 0.288 224 M C -0.660 175.503 176.300 -0.229 0.000 1.097 224 M CA -0.318 54.991 55.300 0.016 0.000 0.928 224 M CB 1.445 34.009 32.600 -0.061 0.000 1.648 224 M HN 0.815 nan 8.290 nan 0.000 0.460 225 K N 3.753 123.633 120.400 -0.867 0.000 2.469 225 K HA 0.189 4.509 4.320 0.000 0.000 0.274 225 K C -0.466 175.847 176.600 -0.477 0.000 0.983 225 K CA 0.967 56.608 56.287 -1.078 0.000 0.974 225 K CB 0.333 31.999 32.500 -1.389 0.000 0.913 225 K HN 0.938 nan 8.250 nan 0.000 0.493 226 N N 0.000 118.489 118.700 -0.352 0.000 1.763 226 N HA 0.000 4.740 4.740 0.000 0.000 0.220 226 N CA 0.000 52.940 53.050 -0.183 0.000 0.885 226 N CB 0.000 38.390 38.487 -0.162 0.000 1.341 226 N HN 0.000 nan 8.380 nan 0.000 0.667