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 2zzi_1_A DATA FIRST_RESID 3 DATA SEQUENCE VFPVTLGPLQ ENAYLVETGE GPVLIDPGDE PEKLLALFQT TGLIPLAILL DATA SEQUENCE THAHFDHVGA VAPLVEALDL PVYLHPLDLP LYEGADLAAR AWGLAIPKPP DATA SEQUENCE LPVRPLEEGM RLFGFQVLHL PGHSPGHVAF YDPEGAQVFS GDLLFRGSVG DATA SEQUENCE RYDLPGADPK ALFASLKRLL SLPPETRVHP GHGPGTTLGL EARTNPFL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.112 176.094 0.029 0.000 1.182 3 V CA 0.000 62.384 62.300 0.140 0.000 1.235 3 V CB 0.000 31.930 31.823 0.177 0.000 1.184 4 F N 4.542 124.589 119.950 0.163 0.000 2.701 4 F HA 0.431 4.957 4.527 -0.002 0.000 0.315 4 F C -1.975 173.861 175.800 0.061 0.000 1.277 4 F CA -2.101 55.957 58.000 0.097 0.000 1.180 4 F CB 0.955 39.994 39.000 0.065 0.000 1.273 4 F HN 0.296 nan 8.300 nan 0.000 0.532 5 P HA -0.093 nan 4.420 nan 0.000 0.263 5 P C -0.549 176.717 177.300 -0.058 0.000 1.162 5 P CA 0.527 63.609 63.100 -0.030 0.000 0.758 5 P CB 1.022 32.771 31.700 0.081 0.000 0.773 6 V N 3.167 122.967 119.914 -0.189 0.000 2.924 6 V HA 0.353 4.473 4.120 -0.001 0.000 0.300 6 V C -1.095 174.895 176.094 -0.173 0.000 1.227 6 V CA -0.262 61.965 62.300 -0.121 0.000 0.954 6 V CB 2.614 34.393 31.823 -0.073 0.000 1.055 6 V HN 0.409 nan 8.190 nan 0.000 0.429 7 T N 8.115 122.593 114.554 -0.127 0.000 2.756 7 T HA 0.663 5.013 4.350 -0.001 0.000 0.290 7 T C -0.344 174.291 174.700 -0.109 0.000 0.985 7 T CA -0.133 61.892 62.100 -0.126 0.000 0.955 7 T CB 0.477 69.293 68.868 -0.087 0.000 0.930 7 T HN 0.570 nan 8.240 nan 0.000 0.451 8 L N 2.004 123.152 121.223 -0.126 0.000 2.304 8 L HA 0.884 5.223 4.340 -0.001 0.000 0.268 8 L C 0.880 177.697 176.870 -0.088 0.000 1.010 8 L CA -1.162 53.617 54.840 -0.102 0.000 0.813 8 L CB 1.144 43.139 42.059 -0.108 0.000 1.315 8 L HN 0.835 nan 8.230 nan 0.000 0.445 9 G N 0.613 109.379 108.800 -0.057 0.000 2.785 9 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.685 9 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.685 9 G C -2.340 172.554 174.900 -0.010 0.000 1.480 9 G CA -0.624 44.458 45.100 -0.031 0.000 0.915 9 G HN 0.515 nan 8.290 nan 0.000 0.576 10 P HA -0.059 nan 4.420 nan 0.000 0.217 10 P C 1.837 179.167 177.300 0.050 0.000 1.148 10 P CA 1.114 64.241 63.100 0.045 0.000 0.828 10 P CB 0.067 31.813 31.700 0.077 0.000 0.783 11 L N -1.673 119.568 121.223 0.029 0.000 2.611 11 L HA 0.103 4.443 4.340 -0.001 0.000 0.229 11 L C 0.137 177.034 176.870 0.045 0.000 1.137 11 L CA 0.082 54.938 54.840 0.028 0.000 0.901 11 L CB -0.567 41.461 42.059 -0.053 0.000 1.098 11 L HN -0.016 nan 8.230 nan 0.000 0.456 12 Q N 1.334 121.134 119.800 -0.000 0.000 2.454 12 Q HA -0.210 4.129 4.340 -0.001 0.000 0.341 12 Q C 0.324 176.283 176.000 -0.069 0.000 1.437 12 Q CA 0.914 56.703 55.803 -0.024 0.000 0.935 12 Q CB -1.232 27.509 28.738 0.006 0.000 1.164 12 Q HN 0.578 nan 8.270 nan 0.000 0.373 13 E N 0.876 120.951 120.200 -0.208 0.000 2.342 13 E HA 0.181 4.530 4.350 -0.001 0.000 0.257 13 E C -0.536 175.861 176.600 -0.338 0.000 1.150 13 E CA -0.363 55.747 56.400 -0.483 0.000 0.926 13 E CB 0.562 29.831 29.700 -0.719 0.000 1.074 13 E HN 0.384 nan 8.360 nan 0.000 0.449 14 N N 0.983 119.485 118.700 -0.330 0.000 2.816 14 N HA 0.322 5.061 4.740 -0.001 0.000 0.236 14 N C -0.837 174.450 175.510 -0.371 0.000 1.076 14 N CA -0.485 52.378 53.050 -0.311 0.000 0.902 14 N CB 1.420 39.783 38.487 -0.206 0.000 1.149 14 N HN 0.429 nan 8.380 nan 0.000 0.506 15 A N 2.111 124.745 122.820 -0.310 0.000 2.407 15 A HA 0.351 4.670 4.320 -0.001 0.000 0.248 15 A C -0.960 176.443 177.584 -0.300 0.000 1.082 15 A CA 0.256 52.191 52.037 -0.172 0.000 0.785 15 A CB 0.095 19.032 19.000 -0.105 0.000 1.020 15 A HN 0.564 nan 8.150 nan 0.000 0.489 16 Y N 0.621 120.957 120.300 0.061 0.000 2.391 16 Y HA 0.494 5.044 4.550 0.000 0.000 0.341 16 Y C -0.302 175.614 175.900 0.027 0.000 0.965 16 Y CA -0.757 57.398 58.100 0.093 0.000 1.067 16 Y CB 1.909 40.460 38.460 0.151 0.000 1.199 16 Y HN 0.566 nan 8.280 nan 0.000 0.450 17 L N 4.338 125.725 121.223 0.275 0.000 2.264 17 L HA 0.694 5.033 4.340 -0.001 0.000 0.289 17 L C -0.965 176.040 176.870 0.226 0.000 1.044 17 L CA -0.487 54.485 54.840 0.219 0.000 0.807 17 L CB 0.877 43.097 42.059 0.270 0.000 1.192 17 L HN 0.464 nan 8.230 nan 0.000 0.425 18 V N 4.073 124.023 119.914 0.061 0.000 2.628 18 V HA 0.477 4.597 4.120 -0.001 0.000 0.306 18 V C -0.412 175.698 176.094 0.027 0.000 1.045 18 V CA -0.866 61.467 62.300 0.054 0.000 0.905 18 V CB 1.874 33.677 31.823 -0.033 0.000 0.997 18 V HN 0.751 nan 8.190 nan 0.000 0.436 19 E N 2.539 122.766 120.200 0.045 0.000 2.113 19 E HA 0.596 4.946 4.350 -0.001 0.000 0.273 19 E C -0.317 176.259 176.600 -0.039 0.000 0.924 19 E CA -0.343 56.067 56.400 0.016 0.000 0.764 19 E CB 1.287 31.021 29.700 0.057 0.000 1.104 19 E HN 0.932 nan 8.360 nan 0.000 0.406 20 T N 0.378 114.894 114.554 -0.064 0.000 2.883 20 T HA 0.475 4.825 4.350 -0.001 0.000 0.284 20 T C 1.319 175.995 174.700 -0.040 0.000 1.041 20 T CA -0.344 61.697 62.100 -0.098 0.000 1.007 20 T CB 1.221 69.989 68.868 -0.166 0.000 1.220 20 T HN 0.391 nan 8.240 nan 0.000 0.552 21 G N 0.327 109.097 108.800 -0.050 0.000 2.556 21 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.220 21 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.220 21 G C 0.915 175.817 174.900 0.002 0.000 1.156 21 G CA 1.095 46.179 45.100 -0.027 0.000 0.766 21 G HN 0.775 nan 8.290 nan 0.000 0.583 22 E N 0.274 120.499 120.200 0.041 0.000 2.476 22 E HA 0.416 4.765 4.350 -0.001 0.000 0.191 22 E C 1.348 178.034 176.600 0.144 0.000 1.064 22 E CA 0.535 56.995 56.400 0.100 0.000 0.866 22 E CB 0.081 29.850 29.700 0.115 0.000 0.952 22 E HN 0.630 nan 8.360 nan 0.000 0.492 23 G N 0.911 109.752 108.800 0.068 0.000 2.527 23 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.227 23 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.227 23 G C -2.530 172.345 174.900 -0.042 0.000 1.291 23 G CA -0.739 44.371 45.100 0.017 0.000 0.904 23 G HN 0.094 nan 8.290 nan 0.000 0.577 24 P HA 0.517 nan 4.420 nan 0.000 0.276 24 P C 0.044 177.173 177.300 -0.286 0.000 1.230 24 P CA 0.282 63.298 63.100 -0.140 0.000 0.776 24 P CB 1.417 33.037 31.700 -0.134 0.000 0.888 25 V N 1.390 121.123 119.914 -0.302 0.000 3.130 25 V HA 0.729 4.848 4.120 -0.001 0.000 0.310 25 V C -1.430 174.513 176.094 -0.251 0.000 1.158 25 V CA -1.252 60.800 62.300 -0.414 0.000 1.029 25 V CB 2.220 33.666 31.823 -0.629 0.000 1.057 25 V HN 0.277 nan 8.190 nan 0.000 0.436 26 L N 2.753 123.838 121.223 -0.229 0.000 2.372 26 L HA 0.673 5.013 4.340 -0.001 0.000 0.274 26 L C -0.711 176.074 176.870 -0.141 0.000 0.988 26 L CA -0.305 54.471 54.840 -0.106 0.000 0.833 26 L CB 1.253 43.314 42.059 0.004 0.000 1.236 26 L HN 0.703 nan 8.230 nan 0.000 0.410 27 I N 5.102 125.596 120.570 -0.127 0.000 2.304 27 I HA 0.289 4.458 4.170 -0.001 0.000 0.291 27 I C -0.443 175.713 176.117 0.065 0.000 1.018 27 I CA -0.624 60.611 61.300 -0.108 0.000 1.260 27 I CB 0.756 38.634 38.000 -0.203 0.000 1.390 27 I HN 0.607 nan 8.210 nan 0.000 0.475 28 D N 6.177 126.622 120.400 0.074 0.000 2.956 28 D HA -0.105 4.535 4.640 -0.001 0.000 0.240 28 D C -2.256 174.068 176.300 0.040 0.000 1.141 28 D CA 0.143 54.206 54.000 0.105 0.000 0.820 28 D CB -0.714 40.214 40.800 0.214 0.000 0.988 28 D HN 0.381 nan 8.370 nan 0.000 0.417 29 P HA 0.120 nan 4.420 nan 0.000 0.256 29 P C 1.371 178.662 177.300 -0.013 0.000 1.688 29 P CA 0.067 63.172 63.100 0.009 0.000 1.162 29 P CB 0.615 32.339 31.700 0.040 0.000 1.870 30 G N 2.050 110.810 108.800 -0.067 0.000 2.402 30 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.216 30 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.216 30 G C 0.403 175.270 174.900 -0.055 0.000 1.162 30 G CA 0.737 45.777 45.100 -0.100 0.000 0.777 30 G HN 0.467 nan 8.290 nan 0.000 0.539 31 D N -2.279 118.088 120.400 -0.055 0.000 2.809 31 D HA 0.123 4.762 4.640 -0.001 0.000 0.336 31 D C -1.105 175.168 176.300 -0.044 0.000 1.367 31 D CA -0.604 53.377 54.000 -0.032 0.000 0.815 31 D CB -0.246 40.542 40.800 -0.021 0.000 1.381 31 D HN 0.126 nan 8.370 nan 0.000 0.471 32 E N -0.282 119.897 120.200 -0.035 0.000 2.393 32 E HA -0.153 4.196 4.350 -0.001 0.000 0.169 32 E C -1.985 174.580 176.600 -0.059 0.000 1.591 32 E CA 0.224 56.596 56.400 -0.045 0.000 0.661 32 E CB -0.557 29.110 29.700 -0.056 0.000 1.097 32 E HN 0.253 nan 8.360 nan 0.000 0.356 33 P HA -0.230 nan 4.420 nan 0.000 0.213 33 P C 1.057 178.315 177.300 -0.070 0.000 1.170 33 P CA 1.549 64.626 63.100 -0.038 0.000 0.898 33 P CB 0.161 31.856 31.700 -0.008 0.000 0.787 34 E N 0.852 121.020 120.200 -0.054 0.000 2.068 34 E HA -0.244 4.105 4.350 -0.001 0.000 0.207 34 E C 2.054 178.590 176.600 -0.107 0.000 1.032 34 E CA 1.759 58.121 56.400 -0.063 0.000 0.839 34 E CB -1.215 28.459 29.700 -0.043 0.000 0.758 34 E HN 0.307 nan 8.360 nan 0.000 0.457 35 K N 0.246 120.582 120.400 -0.107 0.000 2.160 35 K HA -0.176 4.144 4.320 -0.001 0.000 0.206 35 K C 1.954 178.415 176.600 -0.232 0.000 1.047 35 K CA 1.240 57.446 56.287 -0.135 0.000 0.930 35 K CB -0.122 32.313 32.500 -0.108 0.000 0.720 35 K HN 0.138 nan 8.250 nan 0.000 0.450 36 L N 0.159 121.220 121.223 -0.271 0.000 2.084 36 L HA -0.086 4.253 4.340 -0.001 0.000 0.202 36 L C 2.291 178.692 176.870 -0.783 0.000 1.074 36 L CA 0.553 55.090 54.840 -0.506 0.000 0.757 36 L CB -0.248 41.622 42.059 -0.314 0.000 0.918 36 L HN 0.192 nan 8.230 nan 0.000 0.444 37 L N -0.174 120.860 121.223 -0.315 0.000 2.013 37 L HA -0.254 4.086 4.340 -0.001 0.000 0.212 37 L C 2.760 179.555 176.870 -0.125 0.000 1.073 37 L CA 1.495 56.289 54.840 -0.077 0.000 0.753 37 L CB -0.691 41.380 42.059 0.021 0.000 0.890 37 L HN 0.278 nan 8.230 nan 0.000 0.432 38 A N -0.421 122.305 122.820 -0.158 0.000 2.015 38 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 38 A C 2.172 179.654 177.584 -0.169 0.000 1.163 38 A CA 1.236 53.203 52.037 -0.117 0.000 0.646 38 A CB -0.526 18.420 19.000 -0.089 0.000 0.806 38 A HN 0.367 nan 8.150 nan 0.000 0.448 39 L N -1.471 119.556 121.223 -0.327 0.000 2.131 39 L HA -0.058 4.281 4.340 -0.001 0.000 0.210 39 L C 1.926 178.586 176.870 -0.349 0.000 1.092 39 L CA 1.915 56.531 54.840 -0.373 0.000 0.759 39 L CB -0.568 41.171 42.059 -0.533 0.000 0.903 39 L HN 0.309 nan 8.230 nan 0.000 0.435 40 F N -0.538 119.314 119.950 -0.163 0.000 2.206 40 F HA -0.083 4.443 4.527 -0.001 0.000 0.298 40 F C 2.514 178.242 175.800 -0.121 0.000 1.090 40 F CA 0.597 58.492 58.000 -0.175 0.000 1.323 40 F CB -1.258 37.658 39.000 -0.139 0.000 1.028 40 F HN 0.095 nan 8.300 nan 0.000 0.492 41 Q N 0.236 120.077 119.800 0.069 0.000 2.118 41 Q HA -0.249 4.090 4.340 -0.001 0.000 0.211 41 Q C 2.356 178.365 176.000 0.015 0.000 0.998 41 Q CA 2.754 58.575 55.803 0.030 0.000 0.872 41 Q CB -1.647 27.092 28.738 0.002 0.000 0.925 41 Q HN 0.576 nan 8.270 nan 0.000 0.414 42 T N -2.276 112.275 114.554 -0.005 0.000 2.866 42 T HA -0.086 4.264 4.350 -0.001 0.000 0.250 42 T C 2.064 176.773 174.700 0.015 0.000 1.033 42 T CA 1.926 64.031 62.100 0.008 0.000 1.145 42 T CB -0.778 68.097 68.868 0.013 0.000 0.866 42 T HN 0.431 nan 8.240 nan 0.000 0.434 43 T N -0.287 114.243 114.554 -0.040 0.000 2.680 43 T HA -0.001 4.349 4.350 -0.001 0.000 0.268 43 T C 2.298 176.997 174.700 -0.002 0.000 1.033 43 T CA 2.336 64.381 62.100 -0.090 0.000 1.152 43 T CB -1.578 67.017 68.868 -0.455 0.000 0.859 43 T HN 1.399 nan 8.240 nan 0.000 0.452 44 G N 1.531 110.331 108.800 -0.001 0.000 2.396 44 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.242 44 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.242 44 G C 0.160 175.045 174.900 -0.025 0.000 1.069 44 G CA 0.242 45.344 45.100 0.003 0.000 0.633 44 G HN 0.742 nan 8.290 nan 0.000 0.517 45 L N 1.730 122.928 121.223 -0.041 0.000 2.456 45 L HA 0.553 4.892 4.340 -0.001 0.000 0.277 45 L C 1.279 178.036 176.870 -0.188 0.000 1.124 45 L CA 0.200 54.991 54.840 -0.082 0.000 0.880 45 L CB 0.315 42.345 42.059 -0.049 0.000 1.192 45 L HN 0.478 nan 8.230 nan 0.000 0.463 46 I N 4.853 125.266 120.570 -0.261 0.000 2.428 46 I HA 0.584 4.754 4.170 -0.001 0.000 0.296 46 I C -2.099 173.744 176.117 -0.458 0.000 0.985 46 I CA -2.496 58.501 61.300 -0.505 0.000 1.260 46 I CB 0.760 38.549 38.000 -0.351 0.000 1.389 46 I HN 0.376 nan 8.210 nan 0.000 0.484 47 P HA 0.332 nan 4.420 nan 0.000 0.276 47 P C 0.575 177.706 177.300 -0.283 0.000 1.243 47 P CA 0.019 62.880 63.100 -0.398 0.000 0.768 47 P CB 1.300 32.767 31.700 -0.389 0.000 0.856 48 L N 1.709 122.790 121.223 -0.236 0.000 2.376 48 L HA 0.130 4.469 4.340 -0.001 0.000 0.219 48 L C 1.061 177.876 176.870 -0.091 0.000 1.133 48 L CA 0.851 55.616 54.840 -0.126 0.000 0.816 48 L CB -0.162 41.881 42.059 -0.027 0.000 0.933 48 L HN 0.497 nan 8.230 nan 0.000 0.449 49 A N -0.348 122.352 122.820 -0.201 0.000 2.582 49 A HA 0.506 4.826 4.320 -0.001 0.000 0.297 49 A C -1.066 176.439 177.584 -0.132 0.000 1.059 49 A CA -0.573 51.414 52.037 -0.083 0.000 0.705 49 A CB 0.818 19.853 19.000 0.058 0.000 1.279 49 A HN -0.016 nan 8.150 nan 0.000 0.404 50 I N 2.290 122.851 120.570 -0.015 0.000 2.312 50 I HA 0.277 4.446 4.170 -0.001 0.000 0.291 50 I C -0.953 175.178 176.117 0.023 0.000 1.031 50 I CA -0.500 60.789 61.300 -0.018 0.000 1.293 50 I CB 1.012 39.029 38.000 0.028 0.000 1.403 50 I HN 0.450 nan 8.210 nan 0.000 0.484 51 L N 7.947 129.106 121.223 -0.108 0.000 2.295 51 L HA 0.494 4.833 4.340 -0.001 0.000 0.285 51 L C -0.301 176.581 176.870 0.019 0.000 1.035 51 L CA -0.172 54.594 54.840 -0.124 0.000 0.806 51 L CB 1.355 43.006 42.059 -0.680 0.000 1.214 51 L HN 0.380 nan 8.230 nan 0.000 0.426 52 L N 2.384 123.730 121.223 0.206 0.000 2.325 52 L HA 0.410 4.750 4.340 -0.001 0.000 0.281 52 L C 1.189 178.204 176.870 0.240 0.000 1.004 52 L CA -0.435 54.523 54.840 0.197 0.000 0.823 52 L CB 1.741 43.893 42.059 0.154 0.000 1.236 52 L HN 0.791 nan 8.230 nan 0.000 0.415 53 T N -2.370 112.275 114.554 0.151 0.000 2.857 53 T HA -0.024 4.326 4.350 -0.001 0.000 0.266 53 T C 0.594 175.142 174.700 -0.254 0.000 1.048 53 T CA 0.871 62.902 62.100 -0.115 0.000 1.139 53 T CB -0.185 68.612 68.868 -0.118 0.000 0.874 53 T HN 0.744 nan 8.240 nan 0.000 0.455 54 H N -1.480 117.415 119.070 -0.291 0.000 2.948 54 H HA 0.674 5.229 4.556 -0.001 0.000 0.315 54 H C -0.562 174.778 175.328 0.020 0.000 1.360 54 H CA -0.639 55.304 56.048 -0.174 0.000 1.125 54 H CB 1.192 30.818 29.762 -0.227 0.000 1.844 54 H HN 0.088 nan 8.280 nan 0.000 0.529 55 A N 0.417 123.338 122.820 0.168 0.000 2.507 55 A HA 0.142 4.461 4.320 -0.001 0.000 0.270 55 A C 0.004 177.759 177.584 0.285 0.000 1.318 55 A CA -0.420 51.772 52.037 0.259 0.000 0.924 55 A CB -1.102 18.137 19.000 0.397 0.000 1.061 55 A HN 0.620 nan 8.150 nan 0.000 0.516 56 H N -0.575 118.510 119.070 0.023 0.000 2.848 56 H HA 0.106 4.661 4.556 -0.001 0.000 0.341 56 H C 1.286 176.608 175.328 -0.010 0.000 1.060 56 H CA 0.182 56.279 56.048 0.081 0.000 1.444 56 H CB 0.523 30.408 29.762 0.206 0.000 1.446 56 H HN 0.607 nan 8.280 nan 0.000 0.583 57 F N 2.085 122.101 119.950 0.110 0.000 2.154 57 F HA -0.250 4.276 4.527 -0.001 0.000 0.301 57 F C 1.869 177.670 175.800 0.003 0.000 1.087 57 F CA 1.207 59.211 58.000 0.006 0.000 1.274 57 F CB -0.229 38.736 39.000 -0.059 0.000 1.009 57 F HN 0.516 nan 8.300 nan 0.000 0.485 58 D N -1.027 118.834 120.400 -0.898 0.000 2.378 58 D HA -0.187 4.452 4.640 -0.001 0.000 0.227 58 D C 1.040 177.107 176.300 -0.387 0.000 1.012 58 D CA 0.952 54.589 54.000 -0.606 0.000 0.905 58 D CB -0.940 39.382 40.800 -0.797 0.000 0.895 58 D HN 0.609 nan 8.370 nan 0.000 0.532 59 H N -0.377 118.576 119.070 -0.195 0.000 3.170 59 H HA 0.142 4.697 4.556 -0.001 0.000 0.264 59 H C 1.294 176.578 175.328 -0.074 0.000 1.113 59 H CA 0.458 56.413 56.048 -0.154 0.000 1.194 59 H CB 1.731 31.325 29.762 -0.280 0.000 1.553 59 H HN 0.160 nan 8.280 nan 0.000 0.538 60 V N -2.965 116.985 119.914 0.060 0.000 3.276 60 V HA 0.452 4.572 4.120 -0.001 0.000 0.319 60 V C 1.701 177.810 176.094 0.024 0.000 1.476 60 V CA 0.486 62.822 62.300 0.060 0.000 1.097 60 V CB 0.368 32.227 31.823 0.059 0.000 0.988 60 V HN 0.182 nan 8.190 nan 0.000 0.473 61 G N 0.663 109.481 108.800 0.029 0.000 2.598 61 G HA2 0.192 4.152 3.960 -0.001 0.000 0.215 61 G HA3 0.192 4.152 3.960 -0.001 0.000 0.215 61 G C 1.196 176.104 174.900 0.013 0.000 1.131 61 G CA 1.095 46.214 45.100 0.032 0.000 0.785 61 G HN 0.918 nan 8.290 nan 0.000 0.539 62 A N -0.496 122.332 122.820 0.013 0.000 2.288 62 A HA 0.495 4.815 4.320 -0.001 0.000 0.216 62 A C 2.229 179.832 177.584 0.031 0.000 1.199 62 A CA 0.488 52.533 52.037 0.014 0.000 0.891 62 A CB 0.166 19.167 19.000 0.002 0.000 0.923 62 A HN 0.095 nan 8.150 nan 0.000 0.500 63 V N 0.584 120.525 119.914 0.044 0.000 2.250 63 V HA -0.375 3.744 4.120 -0.001 0.000 0.250 63 V C 3.072 179.201 176.094 0.057 0.000 1.060 63 V CA 2.360 64.701 62.300 0.068 0.000 1.030 63 V CB -1.258 30.635 31.823 0.116 0.000 0.643 63 V HN 0.616 nan 8.190 nan 0.000 0.445 64 A N 0.417 123.262 122.820 0.041 0.000 1.870 64 A HA -0.234 4.085 4.320 -0.001 0.000 0.219 64 A C 0.594 178.195 177.584 0.030 0.000 1.224 64 A CA 2.718 54.775 52.037 0.033 0.000 0.650 64 A CB -2.246 16.762 19.000 0.014 0.000 0.836 64 A HN 0.546 nan 8.150 nan 0.000 0.454 65 P HA -0.187 nan 4.420 nan 0.000 0.213 65 P C 1.660 178.981 177.300 0.034 0.000 1.176 65 P CA 1.208 64.323 63.100 0.024 0.000 0.919 65 P CB -0.250 31.461 31.700 0.019 0.000 0.791 66 L N -1.170 120.082 121.223 0.048 0.000 2.051 66 L HA -0.205 4.135 4.340 -0.001 0.000 0.214 66 L C 2.433 179.324 176.870 0.036 0.000 1.076 66 L CA 1.553 56.430 54.840 0.062 0.000 0.758 66 L CB -0.994 41.117 42.059 0.086 0.000 0.890 66 L HN -0.106 nan 8.230 nan 0.000 0.433 67 V N -0.489 119.445 119.914 0.033 0.000 2.358 67 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 67 V C 2.248 178.351 176.094 0.015 0.000 1.047 67 V CA 1.800 64.114 62.300 0.022 0.000 1.035 67 V CB -0.405 31.438 31.823 0.033 0.000 0.658 67 V HN 0.470 nan 8.190 nan 0.000 0.452 68 E N -0.604 119.607 120.200 0.018 0.000 2.516 68 E HA -0.003 4.346 4.350 -0.001 0.000 0.199 68 E C 1.647 178.253 176.600 0.010 0.000 1.069 68 E CA 0.672 57.080 56.400 0.013 0.000 0.876 68 E CB 0.109 29.817 29.700 0.014 0.000 0.843 68 E HN 0.590 nan 8.360 nan 0.000 0.530 69 A N -0.395 122.432 122.820 0.012 0.000 2.138 69 A HA 0.179 4.498 4.320 -0.001 0.000 0.203 69 A C 1.121 178.705 177.584 -0.001 0.000 1.286 69 A CA -0.073 51.970 52.037 0.011 0.000 0.929 69 A CB 0.607 19.622 19.000 0.025 0.000 0.975 69 A HN 0.204 nan 8.150 nan 0.000 0.480 70 L N -0.800 120.417 121.223 -0.010 0.000 3.386 70 L HA 0.328 4.667 4.340 -0.001 0.000 0.307 70 L C -0.452 176.399 176.870 -0.031 0.000 1.235 70 L CA 0.153 54.973 54.840 -0.034 0.000 1.056 70 L CB 0.497 42.514 42.059 -0.071 0.000 1.453 70 L HN 0.075 nan 8.230 nan 0.000 0.615 71 D N 0.835 121.226 120.400 -0.016 0.000 2.860 71 D HA -0.203 4.436 4.640 -0.001 0.000 0.229 71 D C 0.142 176.433 176.300 -0.015 0.000 1.169 71 D CA 0.911 54.904 54.000 -0.013 0.000 0.737 71 D CB -0.826 39.967 40.800 -0.012 0.000 1.080 71 D HN 0.228 nan 8.370 nan 0.000 0.424 72 L N 0.416 121.627 121.223 -0.020 0.000 2.456 72 L HA 0.214 4.553 4.340 -0.001 0.000 0.272 72 L C -1.275 175.590 176.870 -0.008 0.000 1.189 72 L CA -1.213 53.617 54.840 -0.017 0.000 0.846 72 L CB -0.089 41.950 42.059 -0.033 0.000 1.111 72 L HN -0.091 nan 8.230 nan 0.000 0.475 73 P HA 0.140 nan 4.420 nan 0.000 0.274 73 P C -0.911 176.358 177.300 -0.052 0.000 1.231 73 P CA -0.296 62.769 63.100 -0.057 0.000 0.790 73 P CB 1.392 33.047 31.700 -0.074 0.000 0.951 74 V N 3.338 123.174 119.914 -0.131 0.000 2.350 74 V HA 0.220 4.340 4.120 -0.001 0.000 0.285 74 V C -0.435 175.558 176.094 -0.169 0.000 1.014 74 V CA -0.546 61.714 62.300 -0.068 0.000 0.831 74 V CB 0.270 32.078 31.823 -0.024 0.000 1.000 74 V HN 0.388 nan 8.190 nan 0.000 0.433 75 Y N 5.591 125.889 120.300 -0.004 0.000 2.336 75 Y HA 0.661 5.211 4.550 0.000 0.000 0.335 75 Y C -0.042 175.870 175.900 0.020 0.000 1.046 75 Y CA -0.297 57.812 58.100 0.016 0.000 1.198 75 Y CB 1.457 39.960 38.460 0.071 0.000 1.182 75 Y HN 0.565 nan 8.280 nan 0.000 0.502 76 L N 3.250 124.528 121.223 0.092 0.000 2.505 76 L HA 0.367 4.706 4.340 -0.001 0.000 0.259 76 L C -1.149 175.747 176.870 0.043 0.000 0.952 76 L CA -0.706 54.167 54.840 0.055 0.000 0.840 76 L CB 1.540 43.535 42.059 -0.106 0.000 1.358 76 L HN 0.598 nan 8.230 nan 0.000 0.409 77 H N 6.011 125.075 119.070 -0.010 0.000 2.975 77 H HA 0.202 4.757 4.556 -0.001 0.000 0.303 77 H C -1.849 173.445 175.328 -0.057 0.000 1.023 77 H CA -1.019 54.992 56.048 -0.061 0.000 1.473 77 H CB 1.499 31.187 29.762 -0.123 0.000 1.498 77 H HN 0.488 nan 8.280 nan 0.000 0.549 78 P HA -0.202 nan 4.420 nan 0.000 0.217 78 P C 1.808 179.176 177.300 0.112 0.000 1.148 78 P CA 0.938 64.014 63.100 -0.040 0.000 0.834 78 P CB 0.287 31.906 31.700 -0.136 0.000 0.783 79 L N -0.851 120.558 121.223 0.310 0.000 2.450 79 L HA -0.124 4.215 4.340 -0.001 0.000 0.224 79 L C 1.366 178.346 176.870 0.183 0.000 1.149 79 L CA 1.353 56.332 54.840 0.232 0.000 0.816 79 L CB -0.716 41.475 42.059 0.220 0.000 0.932 79 L HN -0.047 nan 8.230 nan 0.000 0.449 80 D N -1.346 119.170 120.400 0.192 0.000 2.369 80 D HA 0.009 4.648 4.640 -0.001 0.000 0.211 80 D C 2.058 178.477 176.300 0.199 0.000 1.077 80 D CA -0.078 54.039 54.000 0.196 0.000 0.842 80 D CB 0.466 41.392 40.800 0.211 0.000 0.947 80 D HN -0.019 nan 8.370 nan 0.000 0.509 81 L N 1.378 122.684 121.223 0.138 0.000 1.978 81 L HA -0.164 4.175 4.340 -0.001 0.000 0.218 81 L C -0.588 176.401 176.870 0.198 0.000 1.075 81 L CA 2.361 57.278 54.840 0.128 0.000 0.767 81 L CB -1.921 40.173 42.059 0.058 0.000 0.890 81 L HN 0.069 nan 8.230 nan 0.000 0.434 82 P HA -0.199 nan 4.420 nan 0.000 0.215 82 P C 2.202 179.598 177.300 0.161 0.000 1.163 82 P CA 1.460 64.643 63.100 0.139 0.000 0.894 82 P CB -0.006 31.763 31.700 0.115 0.000 0.791 83 L N -2.614 118.722 121.223 0.189 0.000 1.976 83 L HA -0.228 4.112 4.340 -0.001 0.000 0.209 83 L C 2.634 179.636 176.870 0.220 0.000 1.071 83 L CA 1.771 56.733 54.840 0.204 0.000 0.746 83 L CB -1.281 40.935 42.059 0.262 0.000 0.890 83 L HN -0.048 nan 8.230 nan 0.000 0.432 84 Y N 1.280 121.658 120.300 0.131 0.000 2.102 84 Y HA -0.351 4.199 4.550 -0.001 0.000 0.280 84 Y C 2.470 178.424 175.900 0.090 0.000 1.178 84 Y CA 2.151 60.318 58.100 0.112 0.000 1.146 84 Y CB -0.164 38.351 38.460 0.093 0.000 0.968 84 Y HN 0.243 nan 8.280 nan 0.000 0.504 85 E N -1.156 119.196 120.200 0.254 0.000 2.274 85 E HA -0.071 4.279 4.350 -0.001 0.000 0.194 85 E C 1.944 178.571 176.600 0.044 0.000 0.996 85 E CA 0.736 57.221 56.400 0.142 0.000 0.840 85 E CB -0.235 29.569 29.700 0.174 0.000 0.772 85 E HN 0.593 nan 8.360 nan 0.000 0.491 86 G N 0.425 109.260 108.800 0.059 0.000 3.233 86 G HA2 0.222 4.182 3.960 -0.001 0.000 0.234 86 G HA3 0.222 4.182 3.960 -0.001 0.000 0.234 86 G C 1.386 176.304 174.900 0.030 0.000 1.137 86 G CA 0.334 45.459 45.100 0.041 0.000 0.763 86 G HN 0.232 nan 8.290 nan 0.000 0.549 87 A N 1.986 124.816 122.820 0.016 0.000 2.024 87 A HA -0.131 4.188 4.320 -0.001 0.000 0.220 87 A C 2.127 179.726 177.584 0.025 0.000 1.164 87 A CA 2.069 54.142 52.037 0.059 0.000 0.643 87 A CB -0.238 18.779 19.000 0.028 0.000 0.806 87 A HN 0.465 nan 8.150 nan 0.000 0.451 88 D N -0.261 120.119 120.400 -0.032 0.000 2.149 88 D HA -0.120 4.520 4.640 -0.001 0.000 0.201 88 D C 1.791 178.039 176.300 -0.088 0.000 0.972 88 D CA 1.140 55.101 54.000 -0.064 0.000 0.835 88 D CB -0.564 40.203 40.800 -0.055 0.000 0.966 88 D HN 0.359 nan 8.370 nan 0.000 0.476 89 L N 0.983 122.176 121.223 -0.051 0.000 2.072 89 L HA 0.081 4.420 4.340 -0.001 0.000 0.205 89 L C 2.690 179.524 176.870 -0.059 0.000 1.079 89 L CA 1.579 56.392 54.840 -0.045 0.000 0.752 89 L CB -0.713 41.339 42.059 -0.013 0.000 0.906 89 L HN 0.100 nan 8.230 nan 0.000 0.436 90 A N -0.375 122.426 122.820 -0.031 0.000 1.927 90 A HA -0.303 4.016 4.320 -0.001 0.000 0.220 90 A C 2.453 179.895 177.584 -0.236 0.000 1.185 90 A CA 2.171 54.209 52.037 0.002 0.000 0.639 90 A CB -1.229 17.853 19.000 0.136 0.000 0.820 90 A HN 0.532 nan 8.150 nan 0.000 0.451 91 A N -0.448 122.022 122.820 -0.583 0.000 1.908 91 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 91 A C 2.190 179.490 177.584 -0.473 0.000 1.181 91 A CA 1.543 52.887 52.037 -1.154 0.000 0.627 91 A CB -0.485 18.043 19.000 -0.786 0.000 0.818 91 A HN 0.563 nan 8.150 nan 0.000 0.445 92 R N -0.586 119.780 120.500 -0.223 0.000 2.280 92 R HA 0.050 4.390 4.340 -0.001 0.000 0.207 92 R C 2.080 178.363 176.300 -0.028 0.000 1.043 92 R CA 0.769 56.811 56.100 -0.096 0.000 1.006 92 R CB -0.345 29.915 30.300 -0.067 0.000 0.885 92 R HN 0.519 nan 8.270 nan 0.000 0.467 93 A N -0.244 122.583 122.820 0.011 0.000 2.119 93 A HA -0.101 4.219 4.320 -0.001 0.000 0.217 93 A C 0.807 178.426 177.584 0.058 0.000 1.153 93 A CA 0.507 52.576 52.037 0.053 0.000 0.692 93 A CB -0.307 18.756 19.000 0.104 0.000 0.799 93 A HN 0.363 nan 8.150 nan 0.000 0.458 94 W N -0.973 120.253 121.300 -0.123 0.000 3.239 94 W HA 0.415 5.075 4.660 -0.001 0.000 0.368 94 W C 1.494 177.977 176.519 -0.060 0.000 1.154 94 W CA 0.131 57.443 57.345 -0.055 0.000 1.860 94 W CB -0.097 29.361 29.460 -0.002 0.000 1.094 94 W HN 0.481 nan 8.180 nan 0.000 0.643 95 G N 0.600 109.454 108.800 0.089 0.000 2.155 95 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.257 95 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.257 95 G C 0.221 175.140 174.900 0.033 0.000 0.983 95 G CA 0.603 45.728 45.100 0.041 0.000 0.676 95 G HN 0.236 nan 8.290 nan 0.000 0.528 96 L N -0.902 120.327 121.223 0.009 0.000 2.687 96 L HA 0.935 5.274 4.340 -0.001 0.000 0.252 96 L C 0.640 177.454 176.870 -0.093 0.000 1.115 96 L CA -0.710 54.110 54.840 -0.034 0.000 0.893 96 L CB 1.463 43.493 42.059 -0.048 0.000 1.670 96 L HN 0.610 nan 8.230 nan 0.000 0.531 97 A N 0.371 123.139 122.820 -0.088 0.000 2.532 97 A HA 0.662 4.982 4.320 -0.001 0.000 0.296 97 A C -1.027 176.526 177.584 -0.052 0.000 1.058 97 A CA -0.421 51.567 52.037 -0.082 0.000 0.729 97 A CB 1.459 20.430 19.000 -0.047 0.000 1.285 97 A HN 0.579 nan 8.150 nan 0.000 0.396 98 I N -0.769 119.769 120.570 -0.054 0.000 2.828 98 I HA 0.942 5.111 4.170 -0.001 0.000 0.302 98 I C -2.808 173.294 176.117 -0.026 0.000 1.101 98 I CA -2.442 58.847 61.300 -0.019 0.000 1.031 98 I CB 1.177 39.187 38.000 0.018 0.000 1.231 98 I HN 0.675 nan 8.210 nan 0.000 0.427 99 P HA 0.144 nan 4.420 nan 0.000 0.270 99 P C -0.274 177.006 177.300 -0.034 0.000 1.242 99 P CA -0.227 62.861 63.100 -0.020 0.000 0.768 99 P CB 0.468 32.162 31.700 -0.010 0.000 0.820 100 K N 5.679 126.055 120.400 -0.041 0.000 2.476 100 K HA -0.036 4.283 4.320 -0.001 0.000 0.273 100 K C -1.976 174.574 176.600 -0.083 0.000 1.056 100 K CA -0.774 55.474 56.287 -0.065 0.000 1.150 100 K CB -0.416 32.061 32.500 -0.040 0.000 0.838 100 K HN 0.307 nan 8.250 nan 0.000 0.486 101 P HA 0.057 nan 4.420 nan 0.000 0.266 101 P C -2.480 174.819 177.300 -0.002 0.000 1.195 101 P CA -0.955 62.014 63.100 -0.218 0.000 0.768 101 P CB 0.357 31.528 31.700 -0.881 0.000 0.838 102 P HA 0.283 nan 4.420 nan 0.000 0.284 102 P C -0.910 176.524 177.300 0.224 0.000 1.258 102 P CA -0.094 63.094 63.100 0.147 0.000 0.824 102 P CB 1.133 32.892 31.700 0.098 0.000 1.038 103 L N 2.246 123.550 121.223 0.136 0.000 2.322 103 L HA 0.553 4.892 4.340 -0.001 0.000 0.269 103 L C -1.300 175.587 176.870 0.029 0.000 1.012 103 L CA -1.734 53.155 54.840 0.082 0.000 0.815 103 L CB 1.467 43.571 42.059 0.076 0.000 1.295 103 L HN 0.413 nan 8.230 nan 0.000 0.438 104 P HA 0.537 nan 4.420 nan 0.000 0.310 104 P C -1.254 175.986 177.300 -0.099 0.000 1.309 104 P CA -0.359 62.714 63.100 -0.045 0.000 0.769 104 P CB 1.487 33.154 31.700 -0.055 0.000 1.327 105 V N -3.750 116.069 119.914 -0.159 0.000 3.049 105 V HA 0.647 4.766 4.120 -0.001 0.000 0.309 105 V C -0.656 175.293 176.094 -0.242 0.000 1.148 105 V CA -1.191 60.970 62.300 -0.232 0.000 0.990 105 V CB 2.063 33.686 31.823 -0.333 0.000 1.039 105 V HN 0.422 nan 8.190 nan 0.000 0.430 106 R N 3.226 123.514 120.500 -0.355 0.000 2.312 106 R HA 0.524 4.863 4.340 -0.001 0.000 0.311 106 R C -2.610 173.574 176.300 -0.194 0.000 1.004 106 R CA -1.783 54.094 56.100 -0.370 0.000 0.902 106 R CB 1.570 31.406 30.300 -0.774 0.000 1.073 106 R HN 0.635 nan 8.270 nan 0.000 0.457 107 P HA 0.039 nan 4.420 nan 0.000 0.271 107 P C -0.536 176.772 177.300 0.012 0.000 1.216 107 P CA 0.132 63.184 63.100 -0.080 0.000 0.771 107 P CB 0.844 32.479 31.700 -0.109 0.000 0.864 108 L N 2.300 123.509 121.223 -0.024 0.000 2.416 108 L HA 0.543 4.882 4.340 -0.001 0.000 0.262 108 L C 0.827 177.604 176.870 -0.154 0.000 1.093 108 L CA -0.372 54.487 54.840 0.031 0.000 0.801 108 L CB 0.774 42.913 42.059 0.132 0.000 1.191 108 L HN 0.466 nan 8.230 nan 0.000 0.459 109 E N 0.778 120.961 120.200 -0.029 0.000 2.381 109 E HA 0.111 4.460 4.350 -0.001 0.000 0.286 109 E C -1.386 175.248 176.600 0.057 0.000 0.960 109 E CA -0.749 55.626 56.400 -0.042 0.000 0.793 109 E CB 1.801 31.468 29.700 -0.055 0.000 1.225 109 E HN 0.533 nan 8.360 nan 0.000 0.420 110 E N 2.192 122.454 120.200 0.102 0.000 2.608 110 E HA 0.145 4.494 4.350 -0.001 0.000 0.259 110 E C 0.932 177.572 176.600 0.067 0.000 0.951 110 E CA 2.241 58.708 56.400 0.112 0.000 0.945 110 E CB 0.244 30.031 29.700 0.145 0.000 0.916 110 E HN 0.809 nan 8.360 nan 0.000 0.477 111 G N 3.715 112.549 108.800 0.056 0.000 2.234 111 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.260 111 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.260 111 G C 0.468 175.393 174.900 0.043 0.000 0.987 111 G CA 0.294 45.417 45.100 0.039 0.000 0.625 111 G HN 0.689 nan 8.290 nan 0.000 0.532 112 M N 1.015 120.647 119.600 0.053 0.000 2.252 112 M HA 0.522 5.002 4.480 -0.001 0.000 0.348 112 M C 0.263 176.605 176.300 0.070 0.000 1.334 112 M CA 0.112 55.444 55.300 0.052 0.000 1.071 112 M CB 0.333 32.967 32.600 0.058 0.000 1.763 112 M HN 0.156 nan 8.290 nan 0.000 0.452 113 R N 5.825 126.352 120.500 0.044 0.000 2.338 113 R HA 0.730 5.070 4.340 -0.001 0.000 0.317 113 R C -1.173 175.128 176.300 0.002 0.000 0.968 113 R CA -0.418 55.712 56.100 0.050 0.000 0.849 113 R CB 1.158 31.472 30.300 0.023 0.000 1.128 113 R HN 0.775 nan 8.270 nan 0.000 0.448 114 L N -0.601 120.642 121.223 0.035 0.000 2.505 114 L HA 0.585 4.924 4.340 -0.001 0.000 0.259 114 L C -0.984 175.915 176.870 0.050 0.000 0.952 114 L CA -0.996 53.783 54.840 -0.101 0.000 0.840 114 L CB 1.497 43.445 42.059 -0.185 0.000 1.358 114 L HN 0.624 nan 8.230 nan 0.000 0.409 115 F N 2.892 122.796 119.950 -0.076 0.000 3.048 115 F HA -0.111 4.415 4.527 -0.001 0.000 0.269 115 F C 1.613 177.235 175.800 -0.297 0.000 0.960 115 F CA 1.795 59.713 58.000 -0.136 0.000 0.909 115 F CB -1.701 37.245 39.000 -0.090 0.000 0.837 115 F HN 1.174 nan 8.300 nan 0.000 0.768 116 G N -2.175 106.559 108.800 -0.111 0.000 2.304 116 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.252 116 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.252 116 G C 0.376 175.200 174.900 -0.127 0.000 1.014 116 G CA 0.090 45.084 45.100 -0.177 0.000 0.619 116 G HN 0.397 nan 8.290 nan 0.000 0.525 117 F N 1.173 121.188 119.950 0.109 0.000 2.444 117 F HA 0.555 5.083 4.527 0.001 0.000 0.331 117 F C 0.989 176.891 175.800 0.169 0.000 1.167 117 F CA 0.252 58.353 58.000 0.169 0.000 1.262 117 F CB 0.839 39.959 39.000 0.200 0.000 1.196 117 F HN 0.163 nan 8.300 nan 0.000 0.583 118 Q N 1.837 121.914 119.800 0.461 0.000 2.363 118 Q HA 0.421 4.761 4.340 -0.001 0.000 0.265 118 Q C -1.760 174.389 176.000 0.249 0.000 1.032 118 Q CA -0.562 55.407 55.803 0.276 0.000 0.746 118 Q CB 1.483 30.339 28.738 0.197 0.000 1.237 118 Q HN 0.510 nan 8.270 nan 0.000 0.475 119 V N 5.465 125.494 119.914 0.191 0.000 2.446 119 V HA 0.091 4.210 4.120 -0.001 0.000 0.276 119 V C -0.186 175.939 176.094 0.052 0.000 1.030 119 V CA -0.006 62.357 62.300 0.105 0.000 1.033 119 V CB 0.306 32.196 31.823 0.111 0.000 0.993 119 V HN 0.627 nan 8.190 nan 0.000 0.477 120 L N 5.139 126.364 121.223 0.004 0.000 2.296 120 L HA 0.419 4.758 4.340 -0.001 0.000 0.286 120 L C 0.251 177.145 176.870 0.040 0.000 1.023 120 L CA -0.102 54.748 54.840 0.018 0.000 0.812 120 L CB 0.922 42.981 42.059 -0.001 0.000 1.223 120 L HN 0.607 nan 8.230 nan 0.000 0.421 121 H N 4.936 123.983 119.070 -0.039 0.000 2.723 121 H HA 0.431 4.986 4.556 -0.002 0.000 0.294 121 H C -0.997 174.285 175.328 -0.078 0.000 1.079 121 H CA -0.430 55.577 56.048 -0.069 0.000 1.411 121 H CB 0.674 30.416 29.762 -0.034 0.000 1.439 121 H HN 0.520 nan 8.280 nan 0.000 0.474 122 L N 8.567 129.718 121.223 -0.119 0.000 2.480 122 L HA 0.288 4.628 4.340 -0.001 0.000 0.253 122 L C -2.487 174.263 176.870 -0.201 0.000 1.324 122 L CA -1.849 52.880 54.840 -0.185 0.000 0.916 122 L CB 1.353 43.359 42.059 -0.087 0.000 1.160 122 L HN 0.558 nan 8.230 nan 0.000 0.503 123 P HA 0.420 nan 4.420 nan 0.000 0.275 123 P C 0.799 178.004 177.300 -0.159 0.000 1.266 123 P CA 0.230 63.207 63.100 -0.205 0.000 0.793 123 P CB 1.227 32.772 31.700 -0.258 0.000 1.074 124 G N -0.765 107.980 108.800 -0.092 0.000 3.435 124 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.197 124 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.197 124 G C 1.185 176.069 174.900 -0.027 0.000 1.497 124 G CA 0.466 45.530 45.100 -0.060 0.000 1.043 124 G HN 0.612 nan 8.290 nan 0.000 0.466 125 H N 1.834 120.767 119.070 -0.229 0.000 2.395 125 H HA 0.443 4.998 4.556 -0.001 0.000 0.299 125 H C 1.382 176.652 175.328 -0.097 0.000 1.070 125 H CA 2.659 58.575 56.048 -0.220 0.000 1.356 125 H CB 0.148 29.587 29.762 -0.538 0.000 1.401 125 H HN 0.856 nan 8.280 nan 0.000 0.524 126 S N -2.484 113.194 115.700 -0.036 0.000 2.588 126 S HA 0.280 4.749 4.470 -0.001 0.000 0.269 126 S C -2.444 172.212 174.600 0.093 0.000 1.157 126 S CA -1.055 57.184 58.200 0.066 0.000 0.824 126 S CB 1.819 65.100 63.200 0.135 0.000 1.126 126 S HN -0.102 nan 8.310 nan 0.000 0.464 127 P HA 0.152 nan 4.420 nan 0.000 0.218 127 P C 0.978 178.364 177.300 0.142 0.000 1.149 127 P CA 1.487 64.656 63.100 0.115 0.000 0.817 127 P CB -0.188 31.586 31.700 0.123 0.000 0.785 128 G N -1.685 107.184 108.800 0.115 0.000 4.044 128 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.297 128 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.297 128 G C -0.241 174.659 174.900 -0.000 0.000 1.101 128 G CA 0.028 45.100 45.100 -0.047 0.000 0.884 128 G HN 0.231 nan 8.290 nan 0.000 0.538 129 H N 1.226 120.295 119.070 -0.002 0.000 2.767 129 H HA 0.398 4.953 4.556 -0.001 0.000 0.316 129 H C -0.095 175.211 175.328 -0.036 0.000 1.059 129 H CA 0.333 56.360 56.048 -0.035 0.000 1.461 129 H CB 1.649 31.332 29.762 -0.132 0.000 1.475 129 H HN 0.158 nan 8.280 nan 0.000 0.531 130 V N 2.130 121.904 119.914 -0.234 0.000 3.158 130 V HA 0.928 5.048 4.120 -0.001 0.000 0.315 130 V C -0.652 175.222 176.094 -0.368 0.000 1.148 130 V CA -0.720 61.448 62.300 -0.219 0.000 1.042 130 V CB 1.507 33.134 31.823 -0.326 0.000 1.101 130 V HN 0.898 nan 8.190 nan 0.000 0.448 131 A N 0.870 123.476 122.820 -0.358 0.000 2.386 131 A HA 0.886 5.206 4.320 -0.001 0.000 0.311 131 A C -1.336 175.997 177.584 -0.418 0.000 1.068 131 A CA -0.446 51.401 52.037 -0.318 0.000 0.743 131 A CB 1.298 20.260 19.000 -0.062 0.000 1.258 131 A HN 0.806 nan 8.150 nan 0.000 0.429 132 F N 1.576 121.523 119.950 -0.005 0.000 2.334 132 F HA 0.345 4.871 4.527 -0.002 0.000 0.367 132 F C -0.253 175.646 175.800 0.164 0.000 1.115 132 F CA -0.303 57.637 58.000 -0.101 0.000 1.116 132 F CB 0.732 39.328 39.000 -0.673 0.000 1.230 132 F HN 0.584 nan 8.300 nan 0.000 0.484 133 Y N 2.777 123.272 120.300 0.326 0.000 2.327 133 Y HA 0.338 4.886 4.550 -0.003 0.000 0.336 133 Y C -0.408 175.774 175.900 0.470 0.000 1.035 133 Y CA -0.506 57.785 58.100 0.319 0.000 1.165 133 Y CB 0.771 39.333 38.460 0.171 0.000 1.181 133 Y HN 0.488 nan 8.280 nan 0.000 0.494 134 D N 8.913 129.398 120.400 0.140 0.000 2.458 134 D HA 0.274 4.914 4.640 -0.001 0.000 0.258 134 D C -1.890 174.350 176.300 -0.100 0.000 1.134 134 D CA -2.414 51.668 54.000 0.136 0.000 0.915 134 D CB 1.312 42.241 40.800 0.216 0.000 1.028 134 D HN 0.322 nan 8.370 nan 0.000 0.508 135 P HA -0.148 nan 4.420 nan 0.000 0.218 135 P C 1.140 178.483 177.300 0.071 0.000 1.149 135 P CA 1.076 64.305 63.100 0.216 0.000 0.817 135 P CB 0.333 32.268 31.700 0.392 0.000 0.785 136 E N 0.438 120.660 120.200 0.037 0.000 2.268 136 E HA -0.039 4.310 4.350 -0.001 0.000 0.195 136 E C 2.251 178.843 176.600 -0.012 0.000 0.995 136 E CA 1.393 57.795 56.400 0.003 0.000 0.836 136 E CB -1.760 27.927 29.700 -0.022 0.000 0.763 136 E HN 0.416 nan 8.360 nan 0.000 0.491 137 G N -1.833 106.952 108.800 -0.025 0.000 2.744 137 G HA2 0.355 4.314 3.960 -0.001 0.000 0.211 137 G HA3 0.355 4.314 3.960 -0.001 0.000 0.211 137 G C 1.261 176.136 174.900 -0.041 0.000 1.146 137 G CA 0.710 45.799 45.100 -0.019 0.000 0.787 137 G HN 1.508 nan 8.290 nan 0.000 0.534 138 A N -0.968 121.805 122.820 -0.078 0.000 2.925 138 A HA -0.115 4.205 4.320 -0.001 0.000 0.265 138 A C 0.548 178.037 177.584 -0.158 0.000 1.419 138 A CA 1.744 53.726 52.037 -0.092 0.000 0.807 138 A CB -2.308 16.673 19.000 -0.032 0.000 1.043 138 A HN 1.003 nan 8.150 nan 0.000 0.600 139 Q N -2.352 117.288 119.800 -0.266 0.000 2.831 139 Q HA 0.902 5.241 4.340 -0.001 0.000 0.322 139 Q C -0.576 175.209 176.000 -0.359 0.000 0.923 139 Q CA -0.518 55.141 55.803 -0.239 0.000 0.767 139 Q CB 2.088 30.753 28.738 -0.120 0.000 1.469 139 Q HN 1.436 nan 8.270 nan 0.000 0.496 140 V N 0.539 120.285 119.914 -0.280 0.000 2.852 140 V HA 0.497 4.617 4.120 -0.001 0.000 0.300 140 V C -2.110 173.816 176.094 -0.282 0.000 1.205 140 V CA -0.572 61.629 62.300 -0.166 0.000 0.940 140 V CB 1.831 33.625 31.823 -0.048 0.000 1.047 140 V HN 0.742 nan 8.190 nan 0.000 0.429 141 F N 5.464 125.378 119.950 -0.060 0.000 2.351 141 F HA 0.399 4.924 4.527 -0.003 0.000 0.362 141 F C 1.292 177.083 175.800 -0.014 0.000 1.131 141 F CA 0.025 57.966 58.000 -0.098 0.000 1.187 141 F CB 1.575 40.456 39.000 -0.199 0.000 1.434 141 F HN 0.627 nan 8.300 nan 0.000 0.553 142 S N 0.836 116.588 115.700 0.086 0.000 2.574 142 S HA 0.452 4.922 4.470 -0.001 0.000 0.242 142 S C 1.284 175.948 174.600 0.107 0.000 0.982 142 S CA -0.169 58.063 58.200 0.055 0.000 0.977 142 S CB -0.317 62.873 63.200 -0.016 0.000 0.814 142 S HN 0.942 nan 8.310 nan 0.000 0.464 143 G N 2.973 111.875 108.800 0.170 0.000 2.652 143 G HA2 -0.366 3.594 3.960 -0.001 0.000 0.318 143 G HA3 -0.366 3.594 3.960 -0.001 0.000 0.318 143 G C 0.129 175.123 174.900 0.155 0.000 1.295 143 G CA 0.882 46.127 45.100 0.241 0.000 0.999 143 G HN 0.479 nan 8.290 nan 0.000 0.548 144 D N 0.178 120.605 120.400 0.046 0.000 2.328 144 D HA 0.267 4.907 4.640 -0.001 0.000 0.226 144 D C 2.301 178.063 176.300 -0.896 0.000 1.066 144 D CA 0.517 54.288 54.000 -0.382 0.000 0.861 144 D CB 0.183 40.577 40.800 -0.676 0.000 0.912 144 D HN 0.281 nan 8.370 nan 0.000 0.521 145 L N -0.181 120.649 121.223 -0.655 0.000 1.948 145 L HA 0.005 4.344 4.340 -0.001 0.000 0.212 145 L C 0.748 177.222 176.870 -0.659 0.000 1.074 145 L CA 1.140 55.597 54.840 -0.638 0.000 0.753 145 L CB -0.407 41.420 42.059 -0.387 0.000 0.888 145 L HN 0.187 nan 8.230 nan 0.000 0.432 146 L N -0.453 120.428 121.223 -0.571 0.000 2.333 146 L HA 0.626 4.965 4.340 -0.001 0.000 0.280 146 L C -0.759 175.841 176.870 -0.450 0.000 1.004 146 L CA -0.413 54.149 54.840 -0.464 0.000 0.820 146 L CB 1.409 43.331 42.059 -0.228 0.000 1.247 146 L HN 0.101 nan 8.230 nan 0.000 0.416 147 F N 2.351 122.272 119.950 -0.048 0.000 2.572 147 F HA 0.596 5.123 4.527 -0.001 0.000 0.342 147 F C 0.343 176.144 175.800 0.001 0.000 1.064 147 F CA -1.052 56.944 58.000 -0.006 0.000 1.008 147 F CB 0.575 39.575 39.000 0.001 0.000 1.303 147 F HN 0.324 nan 8.300 nan 0.000 0.492 148 R N 1.030 121.676 120.500 0.242 0.000 2.459 148 R HA 0.413 4.753 4.340 -0.001 0.000 0.301 148 R C 0.555 176.935 176.300 0.135 0.000 1.286 148 R CA 0.281 56.461 56.100 0.132 0.000 1.046 148 R CB -0.918 29.436 30.300 0.091 0.000 1.071 148 R HN 0.844 nan 8.270 nan 0.000 0.512 149 G N 0.849 109.731 108.800 0.137 0.000 2.141 149 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.231 149 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.231 149 G C 0.009 175.044 174.900 0.224 0.000 0.984 149 G CA 0.195 45.387 45.100 0.154 0.000 0.660 149 G HN 0.846 nan 8.290 nan 0.000 0.525 150 S N -2.038 113.799 115.700 0.229 0.000 2.672 150 S HA 0.858 5.327 4.470 -0.001 0.000 0.271 150 S C -0.645 173.953 174.600 -0.005 0.000 1.171 150 S CA 0.587 58.911 58.200 0.207 0.000 0.817 150 S CB 1.740 65.099 63.200 0.265 0.000 1.150 150 S HN 1.837 nan 8.310 nan 0.000 0.478 151 V N -0.402 119.297 119.914 -0.358 0.000 3.160 151 V HA 0.987 5.107 4.120 -0.001 0.000 0.310 151 V C 0.464 176.419 176.094 -0.231 0.000 1.181 151 V CA -0.317 61.697 62.300 -0.476 0.000 1.047 151 V CB 0.886 32.292 31.823 -0.696 0.000 1.068 151 V HN 1.236 nan 8.190 nan 0.000 0.441 152 G N 1.058 109.670 108.800 -0.313 0.000 2.414 152 G HA2 0.293 4.252 3.960 -0.001 0.000 0.236 152 G HA3 0.293 4.252 3.960 -0.001 0.000 0.236 152 G C 0.187 175.254 174.900 0.278 0.000 1.293 152 G CA -0.374 44.718 45.100 -0.012 0.000 0.869 152 G HN 0.936 nan 8.290 nan 0.000 0.556 153 R N 0.088 120.821 120.500 0.389 0.000 2.758 153 R HA 0.008 4.347 4.340 -0.001 0.000 0.263 153 R C -0.165 176.218 176.300 0.138 0.000 1.010 153 R CA 0.850 57.033 56.100 0.139 0.000 1.114 153 R CB 0.155 30.538 30.300 0.139 0.000 0.985 153 R HN 0.811 nan 8.270 nan 0.000 0.439 154 Y N -1.243 119.111 120.300 0.091 0.000 2.742 154 Y HA 0.285 4.835 4.550 -0.001 0.000 0.248 154 Y C -0.298 175.630 175.900 0.047 0.000 1.132 154 Y CA -0.673 57.457 58.100 0.050 0.000 1.142 154 Y CB 0.112 38.612 38.460 0.067 0.000 1.222 154 Y HN 0.573 nan 8.280 nan 0.000 0.575 155 D N -0.734 119.644 120.400 -0.037 0.000 2.514 155 D HA 0.135 4.775 4.640 -0.001 0.000 0.225 155 D C 0.196 176.506 176.300 0.015 0.000 1.159 155 D CA -0.077 53.923 54.000 0.000 0.000 0.823 155 D CB -0.073 40.697 40.800 -0.050 0.000 1.097 155 D HN 0.312 nan 8.370 nan 0.000 0.519 156 L N 1.185 122.415 121.223 0.011 0.000 2.483 156 L HA 0.237 4.577 4.340 -0.001 0.000 0.276 156 L C -1.907 174.982 176.870 0.033 0.000 1.213 156 L CA -1.504 53.351 54.840 0.024 0.000 0.843 156 L CB -0.100 41.959 42.059 -0.000 0.000 1.107 156 L HN -0.226 nan 8.230 nan 0.000 0.487 157 P HA 0.009 nan 4.420 nan 0.000 0.260 157 P C 0.681 178.024 177.300 0.071 0.000 1.185 157 P CA 0.929 64.060 63.100 0.052 0.000 0.763 157 P CB 0.540 32.272 31.700 0.053 0.000 0.776 158 G N 1.880 110.724 108.800 0.072 0.000 2.194 158 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.236 158 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.236 158 G C 0.420 175.364 174.900 0.072 0.000 0.987 158 G CA -0.038 45.113 45.100 0.085 0.000 0.635 158 G HN 0.841 nan 8.290 nan 0.000 0.520 159 A N -0.275 122.580 122.820 0.059 0.000 2.287 159 A HA 0.669 4.988 4.320 -0.001 0.000 0.273 159 A C -0.023 177.606 177.584 0.074 0.000 1.091 159 A CA 0.746 52.813 52.037 0.049 0.000 0.817 159 A CB 0.888 19.909 19.000 0.034 0.000 1.069 159 A HN 0.865 nan 8.150 nan 0.000 0.492 160 D N -0.125 120.323 120.400 0.080 0.000 2.688 160 D HA 0.374 5.013 4.640 -0.001 0.000 0.210 160 D C -2.470 173.862 176.300 0.054 0.000 1.333 160 D CA -1.074 52.967 54.000 0.069 0.000 0.920 160 D CB 1.676 42.497 40.800 0.036 0.000 1.554 160 D HN 0.030 nan 8.370 nan 0.000 0.579 161 P HA -0.167 nan 4.420 nan 0.000 0.213 161 P C 1.307 178.578 177.300 -0.049 0.000 1.170 161 P CA 1.199 64.232 63.100 -0.111 0.000 0.898 161 P CB 0.314 31.878 31.700 -0.226 0.000 0.787 162 K N -0.520 119.861 120.400 -0.032 0.000 2.074 162 K HA -0.133 4.186 4.320 -0.001 0.000 0.209 162 K C 2.316 178.944 176.600 0.046 0.000 1.048 162 K CA 1.541 57.832 56.287 0.007 0.000 0.926 162 K CB -1.697 30.799 32.500 -0.008 0.000 0.713 162 K HN 0.221 nan 8.250 nan 0.000 0.444 163 A N 0.845 123.672 122.820 0.012 0.000 1.858 163 A HA -0.092 4.227 4.320 -0.001 0.000 0.216 163 A C 2.244 179.810 177.584 -0.030 0.000 1.190 163 A CA 1.857 53.884 52.037 -0.017 0.000 0.617 163 A CB -0.687 18.295 19.000 -0.030 0.000 0.827 163 A HN 0.354 nan 8.150 nan 0.000 0.443 164 L N -1.705 119.507 121.223 -0.019 0.000 2.129 164 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 164 L C 2.152 179.010 176.870 -0.020 0.000 1.087 164 L CA 2.129 56.941 54.840 -0.047 0.000 0.757 164 L CB -0.545 41.505 42.059 -0.015 0.000 0.896 164 L HN 0.439 nan 8.230 nan 0.000 0.434 165 F N -0.429 119.454 119.950 -0.110 0.000 2.149 165 F HA -0.049 4.478 4.527 0.000 0.000 0.294 165 F C 2.365 178.119 175.800 -0.077 0.000 1.095 165 F CA 1.324 59.271 58.000 -0.088 0.000 1.276 165 F CB -0.326 38.626 39.000 -0.080 0.000 1.023 165 F HN 0.122 nan 8.300 nan 0.000 0.480 166 A N -1.053 121.777 122.820 0.017 0.000 1.933 166 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 166 A C 2.290 179.785 177.584 -0.149 0.000 1.175 166 A CA 1.950 53.944 52.037 -0.071 0.000 0.628 166 A CB -1.335 17.654 19.000 -0.018 0.000 0.814 166 A HN 0.422 nan 8.150 nan 0.000 0.444 167 S N -0.671 114.942 115.700 -0.145 0.000 2.368 167 S HA -0.096 4.373 4.470 -0.001 0.000 0.225 167 S C 1.907 176.392 174.600 -0.193 0.000 1.030 167 S CA 1.432 59.531 58.200 -0.169 0.000 0.999 167 S CB -0.436 62.656 63.200 -0.180 0.000 0.844 167 S HN 0.507 nan 8.310 nan 0.000 0.459 168 L N 1.061 122.140 121.223 -0.240 0.000 2.017 168 L HA -0.120 4.219 4.340 -0.001 0.000 0.208 168 L C 2.788 179.497 176.870 -0.268 0.000 1.073 168 L CA 1.593 56.276 54.840 -0.261 0.000 0.745 168 L CB -0.584 41.295 42.059 -0.300 0.000 0.894 168 L HN 0.239 nan 8.230 nan 0.000 0.432 169 K N -0.212 119.972 120.400 -0.360 0.000 2.113 169 K HA -0.183 4.136 4.320 -0.001 0.000 0.208 169 K C 2.212 178.708 176.600 -0.174 0.000 1.047 169 K CA 1.210 57.320 56.287 -0.295 0.000 0.928 169 K CB -0.349 31.958 32.500 -0.322 0.000 0.716 169 K HN 0.273 nan 8.250 nan 0.000 0.446 170 R N -0.240 120.167 120.500 -0.155 0.000 2.103 170 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 170 R C 2.461 178.706 176.300 -0.092 0.000 1.132 170 R CA 2.052 58.086 56.100 -0.110 0.000 0.925 170 R CB -1.150 29.088 30.300 -0.104 0.000 0.842 170 R HN 0.375 nan 8.270 nan 0.000 0.430 171 L N 1.251 122.416 121.223 -0.096 0.000 2.021 171 L HA -0.191 4.148 4.340 -0.001 0.000 0.215 171 L C 2.039 178.879 176.870 -0.050 0.000 1.074 171 L CA 1.644 56.447 54.840 -0.061 0.000 0.760 171 L CB -0.467 41.543 42.059 -0.080 0.000 0.889 171 L HN 0.190 nan 8.230 nan 0.000 0.433 172 L N -0.415 120.759 121.223 -0.082 0.000 2.675 172 L HA -0.011 4.329 4.340 -0.001 0.000 0.238 172 L C 1.828 178.669 176.870 -0.048 0.000 1.155 172 L CA 1.410 56.211 54.840 -0.066 0.000 0.881 172 L CB -1.486 40.518 42.059 -0.092 0.000 1.008 172 L HN 0.579 nan 8.230 nan 0.000 0.443 173 S N -2.392 113.281 115.700 -0.046 0.000 2.554 173 S HA 0.257 4.726 4.470 -0.001 0.000 0.226 173 S C 0.748 175.336 174.600 -0.019 0.000 0.980 173 S CA -0.467 57.711 58.200 -0.036 0.000 0.939 173 S CB 0.233 63.404 63.200 -0.048 0.000 0.832 173 S HN 0.170 nan 8.310 nan 0.000 0.486 174 L N 0.725 121.950 121.223 0.004 0.000 2.744 174 L HA 0.474 4.814 4.340 -0.001 0.000 0.218 174 L C -2.379 174.527 176.870 0.061 0.000 1.190 174 L CA -2.903 51.963 54.840 0.044 0.000 0.869 174 L CB -0.442 41.697 42.059 0.133 0.000 1.652 174 L HN -0.103 nan 8.230 nan 0.000 0.519 175 P HA 0.048 nan 4.420 nan 0.000 0.261 175 P C -2.168 175.159 177.300 0.045 0.000 1.203 175 P CA -0.828 62.318 63.100 0.075 0.000 0.767 175 P CB 0.151 31.914 31.700 0.106 0.000 0.785 176 P HA -0.242 nan 4.420 nan 0.000 0.217 176 P C 1.377 178.679 177.300 0.003 0.000 1.151 176 P CA 2.034 65.140 63.100 0.009 0.000 0.849 176 P CB -0.337 31.367 31.700 0.006 0.000 0.787 177 E N -0.850 119.353 120.200 0.006 0.000 2.516 177 E HA -0.015 4.335 4.350 -0.001 0.000 0.199 177 E C 0.691 177.281 176.600 -0.015 0.000 1.069 177 E CA 0.533 56.930 56.400 -0.004 0.000 0.876 177 E CB -1.578 28.122 29.700 0.001 0.000 0.843 177 E HN 0.272 nan 8.360 nan 0.000 0.530 178 T N 2.011 116.559 114.554 -0.009 0.000 2.867 178 T HA 0.249 4.599 4.350 -0.001 0.000 0.297 178 T C 0.356 175.014 174.700 -0.070 0.000 0.989 178 T CA -0.487 61.591 62.100 -0.036 0.000 1.159 178 T CB 0.702 69.567 68.868 -0.005 0.000 0.928 178 T HN 0.165 nan 8.240 nan 0.000 0.538 179 R N 3.218 123.660 120.500 -0.098 0.000 2.370 179 R HA 0.219 4.558 4.340 -0.001 0.000 0.309 179 R C -0.878 175.302 176.300 -0.200 0.000 1.059 179 R CA -0.622 55.387 56.100 -0.150 0.000 0.981 179 R CB -0.380 29.849 30.300 -0.117 0.000 0.972 179 R HN 0.459 nan 8.270 nan 0.000 0.437 180 V N 6.213 125.987 119.914 -0.234 0.000 2.465 180 V HA 0.214 4.334 4.120 -0.001 0.000 0.279 180 V C 0.436 176.300 176.094 -0.383 0.000 1.045 180 V CA -0.389 61.782 62.300 -0.216 0.000 0.938 180 V CB 1.117 32.867 31.823 -0.122 0.000 0.986 180 V HN 0.646 nan 8.190 nan 0.000 0.467 181 H N 5.732 124.604 119.070 -0.331 0.000 2.697 181 H HA 0.336 4.892 4.556 -0.001 0.000 0.270 181 H C -2.499 172.793 175.328 -0.060 0.000 1.188 181 H CA -1.564 54.294 56.048 -0.318 0.000 1.322 181 H CB 1.826 30.959 29.762 -1.048 0.000 1.405 181 H HN 0.494 nan 8.280 nan 0.000 0.502 182 P HA 0.104 nan 4.420 nan 0.000 0.281 182 P C 1.094 178.657 177.300 0.437 0.000 1.264 182 P CA -0.397 62.878 63.100 0.291 0.000 0.824 182 P CB 1.339 33.243 31.700 0.339 0.000 1.092 183 G N -0.593 108.481 108.800 0.456 0.000 2.920 183 G HA2 0.017 3.976 3.960 -0.001 0.000 0.208 183 G HA3 0.017 3.976 3.960 -0.001 0.000 0.208 183 G C 0.284 175.102 174.900 -0.138 0.000 1.159 183 G CA 0.356 45.646 45.100 0.316 0.000 0.784 183 G HN 0.584 nan 8.290 nan 0.000 0.535 184 H N -1.169 118.099 119.070 0.329 0.000 3.029 184 H HA 0.444 5.000 4.556 -0.001 0.000 0.358 184 H C 0.600 175.953 175.328 0.042 0.000 1.129 184 H CA -0.259 55.836 56.048 0.078 0.000 1.230 184 H CB 1.511 31.194 29.762 -0.133 0.000 1.827 184 H HN 0.435 nan 8.280 nan 0.000 0.530 185 G N 2.761 111.623 108.800 0.104 0.000 2.782 185 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.228 185 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.228 185 G C -2.731 172.220 174.900 0.085 0.000 1.372 185 G CA -1.184 43.951 45.100 0.058 0.000 0.862 185 G HN 0.435 nan 8.290 nan 0.000 0.547 186 P HA 0.437 nan 4.420 nan 0.000 0.269 186 P C 0.959 178.292 177.300 0.054 0.000 1.209 186 P CA 0.741 63.870 63.100 0.048 0.000 0.776 186 P CB 0.412 32.131 31.700 0.032 0.000 0.876 187 G N 0.429 109.236 108.800 0.011 0.000 2.653 187 G HA2 0.483 4.443 3.960 -0.001 0.000 0.265 187 G HA3 0.483 4.443 3.960 -0.001 0.000 0.265 187 G C -0.241 174.626 174.900 -0.056 0.000 1.237 187 G CA 0.186 45.251 45.100 -0.058 0.000 0.946 187 G HN 0.629 nan 8.290 nan 0.000 0.522 188 T N -2.697 111.796 114.554 -0.101 0.000 2.676 188 T HA 0.599 4.949 4.350 -0.001 0.000 0.294 188 T C -1.020 173.627 174.700 -0.088 0.000 1.647 188 T CA 0.379 62.441 62.100 -0.064 0.000 0.992 188 T CB 0.860 69.718 68.868 -0.016 0.000 1.951 188 T HN 1.378 nan 8.240 nan 0.000 0.446 189 T N 0.175 114.696 114.554 -0.055 0.000 2.900 189 T HA 0.577 4.926 4.350 -0.001 0.000 0.303 189 T C 1.287 175.967 174.700 -0.034 0.000 1.142 189 T CA -0.781 61.288 62.100 -0.052 0.000 1.007 189 T CB 1.099 69.943 68.868 -0.040 0.000 1.156 189 T HN 0.482 nan 8.240 nan 0.000 0.490 190 L N 1.336 122.540 121.223 -0.031 0.000 2.079 190 L HA 0.089 4.428 4.340 -0.001 0.000 0.210 190 L C 2.897 179.760 176.870 -0.013 0.000 1.081 190 L CA 1.849 56.676 54.840 -0.021 0.000 0.752 190 L CB -0.934 41.119 42.059 -0.011 0.000 0.896 190 L HN 0.983 nan 8.230 nan 0.000 0.433 191 G N 0.173 108.968 108.800 -0.010 0.000 2.404 191 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.215 191 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.215 191 G C 1.561 176.460 174.900 -0.001 0.000 1.174 191 G CA 0.640 45.738 45.100 -0.004 0.000 0.780 191 G HN 0.186 nan 8.290 nan 0.000 0.537 192 L N 0.673 121.895 121.223 -0.003 0.000 2.017 192 L HA -0.012 4.327 4.340 -0.001 0.000 0.208 192 L C 2.634 179.512 176.870 0.013 0.000 1.073 192 L CA 1.936 56.779 54.840 0.004 0.000 0.745 192 L CB -0.471 41.588 42.059 0.000 0.000 0.894 192 L HN 0.114 nan 8.230 nan 0.000 0.432 193 E N -0.036 120.171 120.200 0.011 0.000 2.106 193 E HA -0.159 4.191 4.350 -0.001 0.000 0.192 193 E C 2.259 178.875 176.600 0.027 0.000 0.984 193 E CA 1.194 57.608 56.400 0.024 0.000 0.806 193 E CB -0.691 29.016 29.700 0.011 0.000 0.750 193 E HN 0.587 nan 8.360 nan 0.000 0.458 194 A N 2.174 125.001 122.820 0.012 0.000 1.915 194 A HA -0.280 4.039 4.320 -0.001 0.000 0.220 194 A C 2.162 179.760 177.584 0.023 0.000 1.198 194 A CA 2.602 54.647 52.037 0.012 0.000 0.647 194 A CB -0.584 18.417 19.000 0.002 0.000 0.825 194 A HN 0.365 nan 8.150 nan 0.000 0.456 195 R N -1.425 119.089 120.500 0.022 0.000 2.265 195 R HA 0.061 4.400 4.340 -0.001 0.000 0.194 195 R C 1.599 177.918 176.300 0.032 0.000 0.931 195 R CA 1.339 57.454 56.100 0.024 0.000 1.032 195 R CB -0.491 29.820 30.300 0.017 0.000 0.980 195 R HN 0.531 nan 8.270 nan 0.000 0.497 196 T N -2.320 112.258 114.554 0.039 0.000 3.038 196 T HA 0.045 4.394 4.350 -0.001 0.000 0.244 196 T C 0.901 175.643 174.700 0.069 0.000 1.016 196 T CA -0.309 61.819 62.100 0.047 0.000 1.098 196 T CB -0.313 68.580 68.868 0.042 0.000 0.954 196 T HN 0.039 nan 8.240 nan 0.000 0.469 197 N N 3.667 122.420 118.700 0.087 0.000 2.447 197 N HA 0.107 4.846 4.740 -0.001 0.000 0.263 197 N C -1.682 173.921 175.510 0.156 0.000 1.226 197 N CA -1.344 51.791 53.050 0.142 0.000 0.906 197 N CB 1.557 40.135 38.487 0.151 0.000 1.060 197 N HN 0.155 nan 8.380 nan 0.000 0.468 198 P HA -0.018 nan 4.420 nan 0.000 0.242 198 P C 0.575 177.882 177.300 0.013 0.000 1.197 198 P CA 0.762 63.903 63.100 0.068 0.000 0.765 198 P CB -0.037 31.677 31.700 0.022 0.000 0.936 199 F N -1.097 118.905 119.950 0.087 0.000 2.749 199 F HA 0.122 4.648 4.527 -0.001 0.000 0.300 199 F C 1.086 176.972 175.800 0.143 0.000 1.103 199 F CA 0.028 58.097 58.000 0.115 0.000 1.342 199 F CB 0.215 39.289 39.000 0.125 0.000 1.098 199 F HN -0.209 nan 8.300 nan 0.000 0.586 200 L N 0.000 121.365 121.223 0.237 0.000 2.949 200 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 200 L CA 0.000 54.940 54.840 0.167 0.000 0.813 200 L CB 0.000 42.118 42.059 0.098 0.000 0.961 200 L HN 0.000 nan 8.230 nan 0.000 0.502