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 1cqi_1_D DATA FIRST_RESID 1 DATA SEQUENCE SILIDKNTKV ICQGFTGSQG TFHSEQAIAY GTKMVGGVTP GKGGTTHLGL DATA SEQUENCE PVFNTVREAV AATGATASVI YVPAPFCKDS ILEAIDAGIK LIITITEGIP DATA SEQUENCE TLDMLTVKVK LDEAGVRMIG PNCPGVITPG ECKIGIQPGH IHKPGKVGIV DATA SEQUENCE SRSGTLTYEA VKQTTDYGFG QSTCVGIGGD PIPGSNFIDI LEMFEKDPQT DATA SEQUENCE EAIVMIGEIG GSAEEEAAAY IKEHVTKPVV GYIAGVTAPK GKRMGHAGAI DATA SEQUENCE IAGGKGTADE KFAALEAAGV KTVRSLADIG EALKTV 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.645 174.600 0.075 0.000 1.055 1 S CA 0.000 58.265 58.200 0.109 0.000 1.107 1 S CB 0.000 63.243 63.200 0.072 0.000 0.593 2 I N 2.425 123.020 120.570 0.041 0.000 3.239 2 I HA 0.615 4.785 4.170 -0.000 0.000 0.314 2 I C 1.120 177.203 176.117 -0.056 0.000 1.126 2 I CA -1.288 59.986 61.300 -0.043 0.000 0.973 2 I CB 1.182 39.074 38.000 -0.181 0.000 1.252 2 I HN 0.775 nan 8.210 nan 0.000 0.463 3 L N 0.215 121.392 121.223 -0.077 0.000 3.415 3 L HA -0.318 4.021 4.340 -0.000 0.000 0.185 3 L C 0.424 177.269 176.870 -0.042 0.000 4.448 3 L CA 2.437 57.236 54.840 -0.069 0.000 0.483 3 L CB -1.424 40.582 42.059 -0.087 0.000 3.552 3 L HN 0.841 nan 8.230 nan 0.000 0.712 4 I N -2.836 117.716 120.570 -0.030 0.000 3.264 4 I HA 0.819 4.989 4.170 -0.000 0.000 0.315 4 I C -1.503 174.614 176.117 0.001 0.000 1.154 4 I CA -0.548 60.742 61.300 -0.017 0.000 0.962 4 I CB 2.313 40.299 38.000 -0.023 0.000 1.265 4 I HN 0.269 nan 8.210 nan 0.000 0.463 5 D N -0.615 119.790 120.400 0.008 0.000 2.710 5 D HA 0.148 4.788 4.640 -0.000 0.000 0.276 5 D C -0.163 176.151 176.300 0.025 0.000 1.267 5 D CA -0.716 53.297 54.000 0.022 0.000 0.772 5 D CB 1.050 41.864 40.800 0.022 0.000 1.299 5 D HN 0.741 nan 8.370 nan 0.000 0.421 6 K N -0.395 120.025 120.400 0.033 0.000 2.374 6 K HA -0.243 4.077 4.320 -0.000 0.000 0.202 6 K C 0.589 177.202 176.600 0.023 0.000 1.044 6 K CA 1.368 57.675 56.287 0.033 0.000 0.933 6 K CB -0.481 32.037 32.500 0.030 0.000 0.745 6 K HN 0.227 nan 8.250 nan 0.000 0.474 7 N N 0.369 119.080 118.700 0.017 0.000 2.280 7 N HA 0.025 4.765 4.740 -0.000 0.000 0.192 7 N C -0.626 174.889 175.510 0.008 0.000 1.109 7 N CA 0.269 53.327 53.050 0.012 0.000 0.855 7 N CB 0.690 39.183 38.487 0.011 0.000 0.974 7 N HN 0.130 nan 8.380 nan 0.000 0.482 8 T N 1.774 116.332 114.554 0.007 0.000 2.761 8 T HA 0.199 4.549 4.350 -0.000 0.000 0.296 8 T C 0.270 174.971 174.700 0.001 0.000 0.934 8 T CA -0.075 62.026 62.100 0.001 0.000 1.091 8 T CB 0.889 69.755 68.868 -0.004 0.000 0.896 8 T HN -0.061 nan 8.240 nan 0.000 0.515 9 K N 2.725 123.124 120.400 -0.001 0.000 2.201 9 K HA 0.607 4.927 4.320 -0.000 0.000 0.278 9 K C -0.802 175.792 176.600 -0.010 0.000 1.027 9 K CA -0.716 55.570 56.287 -0.003 0.000 0.909 9 K CB 1.602 34.102 32.500 0.000 0.000 1.062 9 K HN 0.262 nan 8.250 nan 0.000 0.465 10 V N 4.612 124.516 119.914 -0.017 0.000 2.656 10 V HA 0.489 4.609 4.120 -0.000 0.000 0.307 10 V C -0.248 175.813 176.094 -0.055 0.000 1.051 10 V CA -0.956 61.329 62.300 -0.026 0.000 0.893 10 V CB 1.702 33.516 31.823 -0.016 0.000 0.999 10 V HN 0.680 nan 8.190 nan 0.000 0.426 11 I N 1.712 122.246 120.570 -0.060 0.000 2.646 11 I HA 0.850 5.020 4.170 -0.000 0.000 0.299 11 I C -0.398 175.670 176.117 -0.083 0.000 1.036 11 I CA -0.543 60.689 61.300 -0.114 0.000 1.074 11 I CB 1.962 39.917 38.000 -0.076 0.000 1.258 11 I HN 0.707 nan 8.210 nan 0.000 0.430 12 C N 4.642 123.862 119.300 -0.133 0.000 2.408 12 C HA 0.533 4.993 4.460 -0.000 0.000 0.321 12 C C -0.355 174.681 174.990 0.078 0.000 1.245 12 C CA -0.186 58.852 59.018 0.032 0.000 1.523 12 C CB 1.386 29.252 27.740 0.210 0.000 2.178 12 C HN 0.937 nan 8.230 nan 0.000 0.488 13 Q N 3.046 122.910 119.800 0.107 0.000 2.274 13 Q HA 0.502 4.842 4.340 -0.000 0.000 0.256 13 Q C 0.841 176.945 176.000 0.173 0.000 0.927 13 Q CA 0.516 56.384 55.803 0.109 0.000 0.939 13 Q CB 1.583 30.356 28.738 0.058 0.000 1.201 13 Q HN 1.465 nan 8.270 nan 0.000 0.426 14 G N 2.338 111.235 108.800 0.162 0.000 2.248 14 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 14 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 14 G C -0.054 174.980 174.900 0.224 0.000 1.085 14 G CA -0.042 45.146 45.100 0.146 0.000 0.845 14 G HN 0.709 nan 8.290 nan 0.000 0.494 15 F N 1.459 121.432 119.950 0.037 0.000 2.325 15 F HA 0.047 4.574 4.527 -0.000 0.000 0.299 15 F C 2.458 178.227 175.800 -0.053 0.000 1.090 15 F CA 2.248 60.273 58.000 0.041 0.000 1.392 15 F CB -0.031 38.985 39.000 0.026 0.000 1.053 15 F HN 0.294 nan 8.300 nan 0.000 0.521 16 T N -1.664 112.740 114.554 -0.251 0.000 3.129 16 T HA 0.329 4.679 4.350 -0.000 0.000 0.251 16 T C 1.129 175.667 174.700 -0.272 0.000 1.117 16 T CA 0.255 62.026 62.100 -0.548 0.000 1.034 16 T CB -0.758 67.838 68.868 -0.454 0.000 0.968 16 T HN 0.252 nan 8.240 nan 0.000 0.526 17 G N 0.689 109.408 108.800 -0.135 0.000 2.547 17 G HA2 0.444 4.404 3.960 -0.000 0.000 0.291 17 G HA3 0.444 4.404 3.960 -0.000 0.000 0.291 17 G C 0.758 175.611 174.900 -0.078 0.000 1.211 17 G CA -0.427 44.624 45.100 -0.082 0.000 0.950 17 G HN 0.166 nan 8.290 nan 0.000 0.504 18 S N -0.086 115.570 115.700 -0.072 0.000 2.398 18 S HA -0.184 4.286 4.470 -0.000 0.000 0.220 18 S C 2.417 176.947 174.600 -0.117 0.000 1.038 18 S CA 1.353 59.497 58.200 -0.093 0.000 1.080 18 S CB -0.374 62.768 63.200 -0.097 0.000 1.039 18 S HN 0.599 nan 8.310 nan 0.000 0.419 19 Q N 0.648 120.377 119.800 -0.119 0.000 2.181 19 Q HA -0.078 4.262 4.340 -0.000 0.000 0.205 19 Q C 2.418 178.170 176.000 -0.413 0.000 0.980 19 Q CA 1.525 57.208 55.803 -0.201 0.000 0.862 19 Q CB -1.084 27.623 28.738 -0.051 0.000 0.905 19 Q HN 0.650 nan 8.270 nan 0.000 0.429 20 G N 0.337 108.956 108.800 -0.302 0.000 2.433 20 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.216 20 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.216 20 G C 1.506 176.300 174.900 -0.178 0.000 1.186 20 G CA 1.456 46.380 45.100 -0.293 0.000 0.779 20 G HN 0.322 nan 8.290 nan 0.000 0.543 21 T N 0.865 115.347 114.554 -0.119 0.000 2.569 21 T HA -0.153 4.197 4.350 -0.000 0.000 0.263 21 T C 1.934 176.607 174.700 -0.045 0.000 1.074 21 T CA 1.327 63.373 62.100 -0.090 0.000 1.176 21 T CB -0.445 68.403 68.868 -0.033 0.000 0.863 21 T HN 0.157 nan 8.240 nan 0.000 0.410 22 F N 1.948 121.759 119.950 -0.231 0.000 2.085 22 F HA -0.268 4.259 4.527 -0.000 0.000 0.299 22 F C 2.387 178.070 175.800 -0.194 0.000 1.096 22 F CA 1.752 59.605 58.000 -0.245 0.000 1.227 22 F CB -0.569 38.214 39.000 -0.362 0.000 0.983 22 F HN 0.325 nan 8.300 nan 0.000 0.482 23 H N -1.306 117.655 119.070 -0.180 0.000 2.535 23 H HA 0.113 4.669 4.556 -0.000 0.000 0.273 23 H C 2.446 177.704 175.328 -0.118 0.000 0.983 23 H CA 1.012 56.905 56.048 -0.258 0.000 1.238 23 H CB -0.251 29.349 29.762 -0.269 0.000 1.412 23 H HN 0.252 nan 8.280 nan 0.000 0.562 24 S N 0.087 115.823 115.700 0.059 0.000 2.371 24 S HA -0.091 4.378 4.470 -0.000 0.000 0.221 24 S C 1.996 176.642 174.600 0.077 0.000 1.036 24 S CA 0.465 58.757 58.200 0.152 0.000 0.965 24 S CB 0.214 63.600 63.200 0.311 0.000 0.845 24 S HN 0.443 nan 8.310 nan 0.000 0.475 25 E N 0.846 121.052 120.200 0.009 0.000 2.208 25 E HA -0.238 4.112 4.350 -0.000 0.000 0.202 25 E C 2.118 178.705 176.600 -0.022 0.000 1.014 25 E CA 1.234 57.622 56.400 -0.020 0.000 0.819 25 E CB 0.053 29.725 29.700 -0.047 0.000 0.735 25 E HN 0.435 nan 8.360 nan 0.000 0.469 26 Q N -0.781 118.986 119.800 -0.054 0.000 2.033 26 Q HA -0.048 4.292 4.340 -0.000 0.000 0.196 26 Q C 2.263 178.280 176.000 0.029 0.000 0.970 26 Q CA 1.151 56.930 55.803 -0.040 0.000 0.828 26 Q CB -0.280 28.398 28.738 -0.100 0.000 0.895 26 Q HN 0.305 nan 8.270 nan 0.000 0.440 27 A N 1.082 123.921 122.820 0.031 0.000 2.019 27 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 27 A C 2.090 179.725 177.584 0.086 0.000 1.164 27 A CA 0.802 52.869 52.037 0.050 0.000 0.644 27 A CB -0.639 18.390 19.000 0.049 0.000 0.805 27 A HN 0.286 nan 8.150 nan 0.000 0.449 28 I N -0.676 119.938 120.570 0.074 0.000 2.202 28 I HA -0.261 3.908 4.170 -0.000 0.000 0.242 28 I C 2.888 179.044 176.117 0.065 0.000 1.091 28 I CA 1.169 62.509 61.300 0.067 0.000 1.368 28 I CB -0.170 37.864 38.000 0.057 0.000 1.058 28 I HN 0.377 nan 8.210 nan 0.000 0.410 29 A N -0.598 122.260 122.820 0.063 0.000 1.968 29 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 29 A C 2.148 179.787 177.584 0.091 0.000 1.169 29 A CA 1.095 53.167 52.037 0.057 0.000 0.638 29 A CB -0.936 18.088 19.000 0.041 0.000 0.812 29 A HN 0.560 nan 8.150 nan 0.000 0.446 30 Y N 0.350 120.646 120.300 -0.006 0.000 2.574 30 Y HA 0.195 4.745 4.550 -0.000 0.000 0.294 30 Y C 1.457 177.354 175.900 -0.004 0.000 1.142 30 Y CA 0.866 58.963 58.100 -0.006 0.000 1.314 30 Y CB -0.127 38.324 38.460 -0.015 0.000 0.991 30 Y HN 0.492 nan 8.280 nan 0.000 0.555 31 G N 0.807 109.691 108.800 0.141 0.000 2.164 31 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.212 31 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.212 31 G C 0.086 175.049 174.900 0.106 0.000 1.031 31 G CA 0.231 45.378 45.100 0.079 0.000 0.730 31 G HN 0.339 nan 8.290 nan 0.000 0.501 32 T N 0.905 115.532 114.554 0.123 0.000 2.910 32 T HA 0.412 4.762 4.350 -0.000 0.000 0.293 32 T C 0.742 175.473 174.700 0.052 0.000 1.015 32 T CA -0.072 62.079 62.100 0.085 0.000 1.094 32 T CB 0.854 69.759 68.868 0.062 0.000 0.968 32 T HN 0.069 nan 8.240 nan 0.000 0.521 33 K N 4.117 124.538 120.400 0.034 0.000 2.307 33 K HA 0.208 4.528 4.320 -0.000 0.000 0.240 33 K C -0.028 176.576 176.600 0.007 0.000 1.214 33 K CA -0.064 56.235 56.287 0.020 0.000 1.149 33 K CB -0.136 32.373 32.500 0.016 0.000 1.668 33 K HN 0.509 nan 8.250 nan 0.000 0.314 34 M N 1.834 121.439 119.600 0.008 0.000 2.188 34 M HA 0.009 4.489 4.480 -0.000 0.000 0.354 34 M C 1.329 177.604 176.300 -0.041 0.000 1.342 34 M CA 0.076 55.364 55.300 -0.019 0.000 1.117 34 M CB 0.928 33.532 32.600 0.006 0.000 1.670 34 M HN 0.089 nan 8.290 nan 0.000 0.466 35 V N 0.319 120.188 119.914 -0.074 0.000 3.528 35 V HA 0.656 4.776 4.120 -0.000 0.000 0.294 35 V C 0.524 176.538 176.094 -0.134 0.000 1.404 35 V CA 0.488 62.749 62.300 -0.066 0.000 1.065 35 V CB -0.097 31.711 31.823 -0.025 0.000 0.904 35 V HN 1.032 nan 8.190 nan 0.000 0.435 36 G N -1.389 107.248 108.800 -0.273 0.000 2.347 36 G HA2 0.503 4.463 3.960 -0.000 0.000 0.321 36 G HA3 0.503 4.463 3.960 -0.000 0.000 0.321 36 G C -0.492 173.974 174.900 -0.724 0.000 1.412 36 G CA -0.061 44.744 45.100 -0.492 0.000 0.990 36 G HN 1.073 nan 8.290 nan 0.000 0.637 37 G N -1.871 106.366 108.800 -0.939 0.000 2.730 37 G HA2 0.881 4.841 3.960 -0.000 0.000 0.289 37 G HA3 0.881 4.841 3.960 -0.000 0.000 0.289 37 G C -1.163 173.598 174.900 -0.232 0.000 1.341 37 G CA -0.142 44.530 45.100 -0.712 0.000 0.932 37 G HN 1.530 nan 8.290 nan 0.000 0.481 38 V N -0.397 119.503 119.914 -0.024 0.000 2.588 38 V HA 0.793 4.913 4.120 -0.000 0.000 0.304 38 V C -0.345 175.799 176.094 0.082 0.000 1.042 38 V CA -0.644 61.692 62.300 0.059 0.000 0.877 38 V CB 1.775 33.646 31.823 0.079 0.000 0.996 38 V HN 0.768 nan 8.190 nan 0.000 0.425 39 T N 5.251 119.843 114.554 0.065 0.000 3.566 39 T HA 0.314 4.663 4.350 -0.000 0.000 0.330 39 T C -2.906 171.806 174.700 0.019 0.000 0.877 39 T CA -0.843 61.274 62.100 0.029 0.000 1.030 39 T CB 1.742 70.612 68.868 0.002 0.000 1.033 39 T HN 0.408 nan 8.240 nan 0.000 0.463 40 P HA 0.229 nan 4.420 nan 0.000 0.255 40 P C 1.036 178.337 177.300 0.000 0.000 1.173 40 P CA 1.396 64.504 63.100 0.012 0.000 0.780 40 P CB 0.058 31.760 31.700 0.003 0.000 0.758 41 G N 3.128 111.936 108.800 0.013 0.000 2.184 41 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.206 41 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.206 41 G C 0.678 175.582 174.900 0.007 0.000 0.995 41 G CA -0.280 44.824 45.100 0.007 0.000 0.651 41 G HN 0.515 nan 8.290 nan 0.000 0.511 42 K N 0.487 120.895 120.400 0.013 0.000 2.469 42 K HA 0.356 4.676 4.320 -0.000 0.000 0.204 42 K C 1.244 177.866 176.600 0.038 0.000 1.047 42 K CA 0.124 56.417 56.287 0.010 0.000 1.072 42 K CB 1.119 33.607 32.500 -0.019 0.000 0.863 42 K HN 0.363 nan 8.250 nan 0.000 0.530 43 G N -0.049 108.791 108.800 0.067 0.000 2.432 43 G HA2 0.340 4.300 3.960 -0.000 0.000 0.239 43 G HA3 0.340 4.300 3.960 -0.000 0.000 0.239 43 G C 0.806 175.772 174.900 0.110 0.000 1.291 43 G CA 0.604 45.777 45.100 0.121 0.000 0.863 43 G HN 0.312 nan 8.290 nan 0.000 0.560 44 G N 0.247 109.133 108.800 0.144 0.000 2.131 44 G HA2 0.058 4.018 3.960 -0.000 0.000 0.201 44 G HA3 0.058 4.018 3.960 -0.000 0.000 0.201 44 G C 0.374 175.319 174.900 0.075 0.000 1.000 44 G CA 0.891 46.060 45.100 0.114 0.000 0.680 44 G HN 1.854 nan 8.290 nan 0.000 0.514 45 T N -2.431 112.158 114.554 0.058 0.000 2.831 45 T HA 0.853 5.203 4.350 -0.000 0.000 0.287 45 T C -0.155 174.572 174.700 0.046 0.000 1.070 45 T CA 0.266 62.394 62.100 0.046 0.000 1.010 45 T CB 2.277 71.166 68.868 0.035 0.000 1.264 45 T HN 1.103 nan 8.240 nan 0.000 0.532 46 T N -1.006 113.587 114.554 0.065 0.000 2.887 46 T HA 0.619 4.968 4.350 -0.000 0.000 0.288 46 T C -0.039 174.761 174.700 0.166 0.000 1.021 46 T CA -0.569 61.587 62.100 0.094 0.000 1.000 46 T CB 2.095 71.002 68.868 0.065 0.000 1.034 46 T HN 0.878 nan 8.240 nan 0.000 0.467 47 H N 1.668 120.788 119.070 0.085 0.000 2.398 47 H HA 0.464 5.020 4.556 -0.000 0.000 0.279 47 H C 0.459 175.779 175.328 -0.013 0.000 1.114 47 H CA 0.162 56.211 56.048 0.002 0.000 1.609 47 H CB 0.001 29.703 29.762 -0.100 0.000 1.460 47 H HN 0.465 nan 8.280 nan 0.000 0.608 48 L N 1.312 122.492 121.223 -0.071 0.000 3.029 48 L HA 0.284 4.624 4.340 -0.000 0.000 0.231 48 L C 0.824 177.710 176.870 0.027 0.000 1.327 48 L CA 0.301 55.066 54.840 -0.126 0.000 1.166 48 L CB 0.309 42.309 42.059 -0.098 0.000 1.532 48 L HN 0.845 nan 8.230 nan 0.000 0.473 49 G N 0.062 108.882 108.800 0.034 0.000 2.184 49 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.264 49 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.264 49 G C 0.256 175.192 174.900 0.059 0.000 0.975 49 G CA 0.194 45.318 45.100 0.040 0.000 0.642 49 G HN 0.346 nan 8.290 nan 0.000 0.536 50 L N 1.536 122.824 121.223 0.110 0.000 2.400 50 L HA 0.595 4.935 4.340 -0.000 0.000 0.264 50 L C -1.732 175.151 176.870 0.023 0.000 1.061 50 L CA -2.399 52.474 54.840 0.054 0.000 0.799 50 L CB 1.542 43.617 42.059 0.028 0.000 1.240 50 L HN -0.049 nan 8.230 nan 0.000 0.461 51 P HA 0.210 nan 4.420 nan 0.000 0.292 51 P C -1.124 175.852 177.300 -0.540 0.000 1.283 51 P CA -0.328 62.617 63.100 -0.257 0.000 0.835 51 P CB 2.106 33.655 31.700 -0.252 0.000 1.017 52 V N 4.560 124.245 119.914 -0.383 0.000 2.435 52 V HA 0.392 4.512 4.120 -0.000 0.000 0.290 52 V C -0.153 175.765 176.094 -0.294 0.000 1.030 52 V CA -0.213 61.893 62.300 -0.323 0.000 0.881 52 V CB 0.557 32.378 31.823 -0.004 0.000 0.983 52 V HN 0.383 nan 8.190 nan 0.000 0.445 53 F N 2.734 122.699 119.950 0.025 0.000 2.557 53 F HA 0.556 5.083 4.527 -0.000 0.000 0.336 53 F C 1.273 177.080 175.800 0.012 0.000 1.058 53 F CA -1.346 56.661 58.000 0.012 0.000 0.988 53 F CB 1.077 40.075 39.000 -0.004 0.000 1.275 53 F HN 0.321 nan 8.300 nan 0.000 0.488 54 N N -0.550 118.293 118.700 0.239 0.000 2.251 54 N HA -0.016 4.724 4.740 -0.000 0.000 0.181 54 N C 0.321 175.891 175.510 0.099 0.000 1.019 54 N CA 1.130 54.252 53.050 0.120 0.000 0.862 54 N CB 0.043 38.576 38.487 0.076 0.000 0.992 54 N HN 0.719 nan 8.380 nan 0.000 0.429 55 T N -2.674 111.936 114.554 0.092 0.000 2.940 55 T HA 0.425 4.775 4.350 -0.000 0.000 0.288 55 T C 1.353 176.097 174.700 0.072 0.000 1.045 55 T CA -0.759 61.376 62.100 0.060 0.000 1.018 55 T CB 1.941 70.820 68.868 0.019 0.000 1.151 55 T HN -0.259 nan 8.240 nan 0.000 0.529 56 V N 0.526 120.470 119.914 0.050 0.000 2.667 56 V HA -0.036 4.084 4.120 -0.000 0.000 0.252 56 V C 2.836 178.944 176.094 0.024 0.000 1.065 56 V CA 1.537 63.867 62.300 0.050 0.000 1.083 56 V CB -0.878 30.963 31.823 0.031 0.000 0.692 56 V HN 0.850 nan 8.190 nan 0.000 0.468 57 R N 0.272 120.770 120.500 -0.003 0.000 2.055 57 R HA -0.124 4.215 4.340 -0.000 0.000 0.228 57 R C 2.355 178.603 176.300 -0.086 0.000 1.143 57 R CA 1.581 57.661 56.100 -0.033 0.000 0.945 57 R CB -0.231 30.049 30.300 -0.034 0.000 0.841 57 R HN 0.549 nan 8.270 nan 0.000 0.429 58 E N -0.020 120.102 120.200 -0.129 0.000 2.169 58 E HA -0.295 4.055 4.350 -0.000 0.000 0.202 58 E C 1.794 178.088 176.600 -0.509 0.000 1.016 58 E CA 1.483 57.699 56.400 -0.307 0.000 0.817 58 E CB -0.162 29.331 29.700 -0.345 0.000 0.736 58 E HN 0.469 nan 8.360 nan 0.000 0.462 59 A N 0.916 123.601 122.820 -0.226 0.000 1.840 59 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 59 A C 2.481 180.085 177.584 0.034 0.000 1.198 59 A CA 1.015 53.096 52.037 0.073 0.000 0.608 59 A CB -0.624 18.644 19.000 0.446 0.000 0.839 59 A HN 0.121 nan 8.150 nan 0.000 0.443 60 V N 0.160 120.082 119.914 0.014 0.000 2.982 60 V HA -0.217 3.903 4.120 -0.000 0.000 0.265 60 V C 2.602 178.679 176.094 -0.027 0.000 1.122 60 V CA 1.647 63.949 62.300 0.002 0.000 1.143 60 V CB -1.444 30.376 31.823 -0.005 0.000 0.726 60 V HN 0.641 nan 8.190 nan 0.000 0.507 61 A N 0.391 123.166 122.820 -0.075 0.000 1.908 61 A HA 0.243 4.563 4.320 -0.000 0.000 0.217 61 A C 2.378 179.919 177.584 -0.073 0.000 1.378 61 A CA 1.009 52.998 52.037 -0.081 0.000 0.613 61 A CB -1.118 17.812 19.000 -0.117 0.000 1.053 61 A HN 0.529 nan 8.150 nan 0.000 0.484 62 A N -0.709 122.029 122.820 -0.137 0.000 2.204 62 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 62 A C 2.001 179.609 177.584 0.040 0.000 1.165 62 A CA 2.792 54.782 52.037 -0.079 0.000 0.671 62 A CB -0.924 17.957 19.000 -0.199 0.000 0.792 62 A HN 1.022 nan 8.150 nan 0.000 0.473 63 T N -7.181 107.407 114.554 0.057 0.000 3.010 63 T HA 0.417 4.767 4.350 -0.000 0.000 0.253 63 T C 1.401 176.122 174.700 0.036 0.000 0.939 63 T CA 1.060 63.205 62.100 0.074 0.000 0.910 63 T CB -0.049 68.886 68.868 0.113 0.000 1.226 63 T HN 1.805 nan 8.240 nan 0.000 0.508 64 G N 2.099 110.912 108.800 0.022 0.000 2.160 64 G HA2 0.033 3.992 3.960 -0.000 0.000 0.251 64 G HA3 0.033 3.992 3.960 -0.000 0.000 0.251 64 G C 0.351 175.257 174.900 0.009 0.000 1.008 64 G CA 0.141 45.246 45.100 0.009 0.000 0.724 64 G HN 1.297 nan 8.290 nan 0.000 0.514 65 A N -0.428 122.401 122.820 0.015 0.000 2.425 65 A HA 0.716 5.036 4.320 -0.000 0.000 0.242 65 A C 1.486 179.070 177.584 -0.000 0.000 1.077 65 A CA 1.464 53.505 52.037 0.007 0.000 0.781 65 A CB 0.403 19.409 19.000 0.009 0.000 1.020 65 A HN 1.693 nan 8.150 nan 0.000 0.494 66 T N -2.322 112.228 114.554 -0.006 0.000 3.058 66 T HA 0.584 4.934 4.350 -0.000 0.000 0.278 66 T C 0.146 174.836 174.700 -0.017 0.000 0.974 66 T CA 0.603 62.697 62.100 -0.011 0.000 0.893 66 T CB -0.132 68.729 68.868 -0.011 0.000 1.138 66 T HN 1.690 nan 8.240 nan 0.000 0.529 67 A N 0.510 123.319 122.820 -0.018 0.000 2.475 67 A HA 0.833 5.153 4.320 -0.000 0.000 0.301 67 A C -0.660 176.908 177.584 -0.026 0.000 1.059 67 A CA -0.734 51.287 52.037 -0.026 0.000 0.710 67 A CB 2.052 21.035 19.000 -0.029 0.000 1.288 67 A HN 0.253 nan 8.150 nan 0.000 0.408 68 S N 0.180 115.861 115.700 -0.033 0.000 2.538 68 S HA 0.642 5.112 4.470 -0.000 0.000 0.288 68 S C -1.480 173.088 174.600 -0.053 0.000 1.108 68 S CA -0.416 57.765 58.200 -0.033 0.000 0.971 68 S CB 1.534 64.720 63.200 -0.023 0.000 1.041 68 S HN 1.792 nan 8.310 nan 0.000 0.483 69 V N 6.626 126.507 119.914 -0.054 0.000 2.417 69 V HA 0.649 4.769 4.120 -0.000 0.000 0.291 69 V C -0.995 175.009 176.094 -0.150 0.000 1.024 69 V CA -0.711 61.517 62.300 -0.121 0.000 0.861 69 V CB 1.141 32.912 31.823 -0.087 0.000 0.985 69 V HN 0.862 nan 8.190 nan 0.000 0.436 70 I N 7.276 127.698 120.570 -0.247 0.000 2.354 70 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 70 I C -1.157 174.753 176.117 -0.345 0.000 0.989 70 I CA -0.436 60.752 61.300 -0.187 0.000 1.188 70 I CB 1.523 39.468 38.000 -0.092 0.000 1.342 70 I HN 0.598 nan 8.210 nan 0.000 0.457 71 Y N 5.446 125.792 120.300 0.078 0.000 2.525 71 Y HA 0.446 4.996 4.550 -0.000 0.000 0.365 71 Y C -0.251 175.691 175.900 0.069 0.000 0.929 71 Y CA -0.441 57.713 58.100 0.090 0.000 1.196 71 Y CB 0.977 39.509 38.460 0.121 0.000 1.232 71 Y HN 0.235 nan 8.280 nan 0.000 0.613 72 V N 2.132 122.130 119.914 0.141 0.000 2.555 72 V HA 0.471 4.591 4.120 -0.000 0.000 0.302 72 V C -2.211 173.965 176.094 0.137 0.000 1.038 72 V CA -2.782 59.588 62.300 0.117 0.000 0.887 72 V CB 2.455 34.331 31.823 0.088 0.000 0.991 72 V HN 0.187 nan 8.190 nan 0.000 0.434 73 P HA -0.018 nan 4.420 nan 0.000 0.263 73 P C 0.624 178.067 177.300 0.239 0.000 1.175 73 P CA 0.604 63.828 63.100 0.206 0.000 0.761 73 P CB 0.569 32.427 31.700 0.262 0.000 0.794 74 A N 6.646 129.553 122.820 0.146 0.000 1.896 74 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 74 A C -0.322 177.291 177.584 0.048 0.000 1.206 74 A CA 2.123 54.211 52.037 0.085 0.000 0.647 74 A CB -2.597 16.429 19.000 0.044 0.000 0.828 74 A HN 0.517 nan 8.150 nan 0.000 0.455 75 P HA -0.151 nan 4.420 nan 0.000 0.219 75 P C 0.407 177.417 177.300 -0.483 0.000 1.144 75 P CA 1.255 64.170 63.100 -0.309 0.000 0.806 75 P CB -0.137 31.253 31.700 -0.517 0.000 0.771 76 F N -4.656 115.300 119.950 0.010 0.000 2.746 76 F HA 0.251 4.778 4.527 -0.000 0.000 0.320 76 F C 2.055 177.860 175.800 0.008 0.000 1.097 76 F CA -0.524 57.482 58.000 0.010 0.000 1.195 76 F CB -1.247 37.762 39.000 0.015 0.000 1.056 76 F HN -0.082 nan 8.300 nan 0.000 0.562 77 C N 1.269 120.673 119.300 0.174 0.000 2.413 77 C HA -0.212 4.247 4.460 -0.000 0.000 0.277 77 C C 3.028 178.053 174.990 0.059 0.000 1.228 77 C CA 1.839 60.917 59.018 0.101 0.000 1.731 77 C CB -0.731 27.047 27.740 0.063 0.000 2.042 77 C HN 0.590 nan 8.230 nan 0.000 0.468 78 K N 0.278 120.698 120.400 0.033 0.000 2.113 78 K HA -0.259 4.061 4.320 -0.000 0.000 0.208 78 K C 1.549 178.164 176.600 0.025 0.000 1.047 78 K CA 2.448 58.743 56.287 0.014 0.000 0.928 78 K CB -0.474 32.023 32.500 -0.005 0.000 0.716 78 K HN 0.595 nan 8.250 nan 0.000 0.446 79 D N -0.340 120.090 120.400 0.050 0.000 2.219 79 D HA -0.089 4.551 4.640 -0.000 0.000 0.205 79 D C 1.617 177.950 176.300 0.055 0.000 0.970 79 D CA 1.424 55.458 54.000 0.057 0.000 0.851 79 D CB 0.169 41.024 40.800 0.092 0.000 0.943 79 D HN 0.360 nan 8.370 nan 0.000 0.488 80 S N -1.060 114.677 115.700 0.061 0.000 2.497 80 S HA 0.104 4.574 4.470 -0.000 0.000 0.218 80 S C 2.050 176.663 174.600 0.023 0.000 1.023 80 S CA -0.274 57.953 58.200 0.045 0.000 0.913 80 S CB -0.354 62.878 63.200 0.054 0.000 0.800 80 S HN 0.252 nan 8.310 nan 0.000 0.505 81 I N 1.397 121.976 120.570 0.015 0.000 2.493 81 I HA -0.071 4.099 4.170 -0.000 0.000 0.254 81 I C 2.144 178.259 176.117 -0.004 0.000 1.160 81 I CA 1.033 62.331 61.300 -0.003 0.000 1.445 81 I CB -0.203 37.790 38.000 -0.012 0.000 1.086 81 I HN 0.285 nan 8.210 nan 0.000 0.433 82 L N 0.046 121.271 121.223 0.004 0.000 2.127 82 L HA -0.118 4.222 4.340 -0.000 0.000 0.203 82 L C 2.583 179.455 176.870 0.004 0.000 1.080 82 L CA 0.907 55.748 54.840 0.001 0.000 0.768 82 L CB -0.397 41.664 42.059 0.003 0.000 0.924 82 L HN 0.251 nan 8.230 nan 0.000 0.444 83 E N 0.765 120.973 120.200 0.012 0.000 2.118 83 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 83 E C 2.076 178.680 176.600 0.007 0.000 0.992 83 E CA 1.235 57.642 56.400 0.013 0.000 0.804 83 E CB 0.074 29.787 29.700 0.022 0.000 0.741 83 E HN 0.441 nan 8.360 nan 0.000 0.458 84 A N 1.804 124.627 122.820 0.005 0.000 1.834 84 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 84 A C 2.229 179.809 177.584 -0.006 0.000 1.203 84 A CA 1.875 53.911 52.037 -0.001 0.000 0.621 84 A CB -1.012 17.984 19.000 -0.007 0.000 0.841 84 A HN 0.383 nan 8.150 nan 0.000 0.446 85 I N -0.285 120.279 120.570 -0.010 0.000 2.182 85 I HA -0.360 3.810 4.170 -0.000 0.000 0.248 85 I C 2.222 178.332 176.117 -0.011 0.000 1.073 85 I CA 2.158 63.450 61.300 -0.013 0.000 1.335 85 I CB -0.696 37.295 38.000 -0.015 0.000 1.031 85 I HN 0.369 nan 8.210 nan 0.000 0.420 86 D N 0.891 121.286 120.400 -0.007 0.000 2.117 86 D HA -0.089 4.551 4.640 -0.000 0.000 0.198 86 D C 1.936 178.231 176.300 -0.008 0.000 0.982 86 D CA 1.341 55.336 54.000 -0.007 0.000 0.828 86 D CB -0.022 40.775 40.800 -0.004 0.000 0.967 86 D HN 0.328 nan 8.370 nan 0.000 0.464 87 A N -0.425 122.391 122.820 -0.007 0.000 2.250 87 A HA 0.395 4.715 4.320 -0.000 0.000 0.208 87 A C 1.315 178.892 177.584 -0.011 0.000 1.254 87 A CA 0.783 52.815 52.037 -0.009 0.000 0.858 87 A CB -0.997 17.999 19.000 -0.006 0.000 0.820 87 A HN 0.326 nan 8.150 nan 0.000 0.484 88 G N -0.055 108.739 108.800 -0.011 0.000 2.367 88 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.295 88 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.295 88 G C -0.128 174.765 174.900 -0.013 0.000 1.019 88 G CA 0.250 45.343 45.100 -0.013 0.000 1.224 88 G HN 0.350 nan 8.290 nan 0.000 0.510 89 I N -0.476 120.086 120.570 -0.014 0.000 2.488 89 I HA 0.390 4.560 4.170 -0.000 0.000 0.299 89 I C 1.066 177.171 176.117 -0.020 0.000 0.984 89 I CA -0.558 60.733 61.300 -0.015 0.000 1.250 89 I CB 1.854 39.845 38.000 -0.015 0.000 1.389 89 I HN 0.162 nan 8.210 nan 0.000 0.488 90 K N 3.028 123.415 120.400 -0.022 0.000 2.360 90 K HA 0.286 4.606 4.320 -0.000 0.000 0.196 90 K C -0.675 175.905 176.600 -0.033 0.000 1.049 90 K CA 0.157 56.429 56.287 -0.026 0.000 1.049 90 K CB 0.266 32.752 32.500 -0.023 0.000 0.881 90 K HN 0.350 nan 8.250 nan 0.000 0.542 91 L N 1.160 122.362 121.223 -0.035 0.000 2.441 91 L HA 0.525 4.865 4.340 -0.000 0.000 0.270 91 L C -1.644 175.198 176.870 -0.046 0.000 0.973 91 L CA -0.486 54.328 54.840 -0.043 0.000 0.842 91 L CB 1.317 43.350 42.059 -0.043 0.000 1.239 91 L HN -0.058 nan 8.230 nan 0.000 0.406 92 I N 6.010 126.548 120.570 -0.054 0.000 2.362 92 I HA 0.447 4.617 4.170 -0.000 0.000 0.289 92 I C -0.750 175.321 176.117 -0.076 0.000 0.994 92 I CA -0.599 60.665 61.300 -0.059 0.000 1.158 92 I CB 1.686 39.655 38.000 -0.053 0.000 1.315 92 I HN 0.371 nan 8.210 nan 0.000 0.451 93 I N 5.661 126.176 120.570 -0.091 0.000 2.355 93 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 93 I C -0.136 175.889 176.117 -0.154 0.000 0.999 93 I CA -0.419 60.811 61.300 -0.116 0.000 1.163 93 I CB 1.428 39.356 38.000 -0.120 0.000 1.316 93 I HN 0.483 nan 8.210 nan 0.000 0.454 94 T N 5.608 120.078 114.554 -0.140 0.000 2.788 94 T HA 0.448 4.797 4.350 -0.000 0.000 0.296 94 T C 1.463 176.070 174.700 -0.154 0.000 1.009 94 T CA -0.533 61.476 62.100 -0.151 0.000 0.949 94 T CB 1.879 70.690 68.868 -0.095 0.000 0.946 94 T HN 0.195 nan 8.240 nan 0.000 0.453 95 I N 1.287 121.721 120.570 -0.227 0.000 2.235 95 I HA -0.043 4.127 4.170 -0.000 0.000 0.241 95 I C 1.570 177.669 176.117 -0.030 0.000 1.085 95 I CA 0.678 61.894 61.300 -0.139 0.000 1.378 95 I CB -1.586 36.310 38.000 -0.174 0.000 1.076 95 I HN 0.573 nan 8.210 nan 0.000 0.415 96 T N 3.416 117.966 114.554 -0.005 0.000 2.626 96 T HA -0.190 4.160 4.350 -0.000 0.000 0.232 96 T C 0.487 175.203 174.700 0.027 0.000 1.014 96 T CA 0.828 62.954 62.100 0.043 0.000 1.159 96 T CB 0.282 69.172 68.868 0.038 0.000 1.026 96 T HN 0.302 nan 8.240 nan 0.000 0.449 97 E N 1.082 121.310 120.200 0.047 0.000 2.238 97 E HA 0.480 4.830 4.350 -0.000 0.000 0.267 97 E C 0.621 177.240 176.600 0.031 0.000 0.887 97 E CA -0.017 56.402 56.400 0.031 0.000 0.769 97 E CB 1.485 31.213 29.700 0.046 0.000 1.187 97 E HN 0.921 nan 8.360 nan 0.000 0.416 98 G N 4.112 112.921 108.800 0.015 0.000 2.138 98 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.193 98 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.193 98 G C 0.208 175.111 174.900 0.004 0.000 0.998 98 G CA -0.004 45.104 45.100 0.013 0.000 0.668 98 G HN 0.498 nan 8.290 nan 0.000 0.516 99 I N 1.942 122.511 120.570 -0.003 0.000 2.533 99 I HA 0.184 4.354 4.170 -0.000 0.000 0.284 99 I C -1.429 174.677 176.117 -0.019 0.000 1.109 99 I CA -1.723 59.571 61.300 -0.010 0.000 1.412 99 I CB 0.677 38.668 38.000 -0.014 0.000 1.396 99 I HN -0.100 nan 8.210 nan 0.000 0.543 100 P HA -0.069 nan 4.420 nan 0.000 0.261 100 P C 0.804 178.089 177.300 -0.026 0.000 1.165 100 P CA 0.429 63.513 63.100 -0.025 0.000 0.759 100 P CB 0.414 32.095 31.700 -0.032 0.000 0.772 101 T N 2.755 117.294 114.554 -0.025 0.000 2.665 101 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 101 T C 1.660 176.343 174.700 -0.028 0.000 1.035 101 T CA 1.300 63.384 62.100 -0.028 0.000 1.151 101 T CB -0.522 68.330 68.868 -0.025 0.000 0.862 101 T HN 0.360 nan 8.240 nan 0.000 0.438 102 L N 0.686 121.893 121.223 -0.026 0.000 2.353 102 L HA -0.100 4.240 4.340 -0.000 0.000 0.220 102 L C 2.204 179.058 176.870 -0.027 0.000 1.133 102 L CA 0.827 55.652 54.840 -0.026 0.000 0.798 102 L CB -0.480 41.564 42.059 -0.024 0.000 0.922 102 L HN 0.178 nan 8.230 nan 0.000 0.445 103 D N -0.590 119.793 120.400 -0.028 0.000 2.120 103 D HA -0.125 4.515 4.640 -0.000 0.000 0.202 103 D C 2.262 178.544 176.300 -0.029 0.000 0.972 103 D CA 0.941 54.924 54.000 -0.028 0.000 0.837 103 D CB 0.055 40.838 40.800 -0.029 0.000 0.989 103 D HN 0.064 nan 8.370 nan 0.000 0.469 104 M N 0.401 119.981 119.600 -0.032 0.000 2.117 104 M HA -0.068 4.412 4.480 -0.000 0.000 0.262 104 M C 2.320 178.598 176.300 -0.037 0.000 1.065 104 M CA 0.778 56.056 55.300 -0.037 0.000 1.114 104 M CB -0.993 31.581 32.600 -0.043 0.000 1.361 104 M HN 0.081 nan 8.290 nan 0.000 0.408 105 L N -0.284 120.919 121.223 -0.034 0.000 2.051 105 L HA -0.287 4.053 4.340 -0.000 0.000 0.214 105 L C 2.154 179.006 176.870 -0.030 0.000 1.076 105 L CA 1.681 56.501 54.840 -0.033 0.000 0.758 105 L CB -0.451 41.590 42.059 -0.029 0.000 0.890 105 L HN 0.279 nan 8.230 nan 0.000 0.433 106 T N -1.296 113.242 114.554 -0.027 0.000 2.770 106 T HA -0.152 4.198 4.350 -0.000 0.000 0.263 106 T C 1.868 176.553 174.700 -0.026 0.000 1.039 106 T CA 1.385 63.470 62.100 -0.025 0.000 1.142 106 T CB -0.184 68.671 68.868 -0.022 0.000 0.868 106 T HN 0.169 nan 8.240 nan 0.000 0.435 107 V N 1.784 121.682 119.914 -0.027 0.000 2.287 107 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 107 V C 2.549 178.623 176.094 -0.033 0.000 1.053 107 V CA 1.964 64.247 62.300 -0.028 0.000 1.027 107 V CB -0.505 31.301 31.823 -0.029 0.000 0.646 107 V HN 0.365 nan 8.190 nan 0.000 0.447 108 K N 0.375 120.752 120.400 -0.038 0.000 2.020 108 K HA -0.184 4.136 4.320 -0.000 0.000 0.212 108 K C 1.857 178.435 176.600 -0.038 0.000 1.050 108 K CA 2.249 58.510 56.287 -0.043 0.000 0.929 108 K CB -1.076 31.395 32.500 -0.048 0.000 0.714 108 K HN 0.254 nan 8.250 nan 0.000 0.443 109 V N 1.033 120.928 119.914 -0.033 0.000 2.370 109 V HA -0.292 3.828 4.120 -0.000 0.000 0.252 109 V C 2.424 178.502 176.094 -0.027 0.000 1.068 109 V CA 2.303 64.585 62.300 -0.029 0.000 1.061 109 V CB -0.584 31.224 31.823 -0.025 0.000 0.656 109 V HN 0.403 nan 8.190 nan 0.000 0.455 110 K N 0.082 120.466 120.400 -0.026 0.000 2.062 110 K HA -0.028 4.292 4.320 -0.000 0.000 0.205 110 K C 1.917 178.501 176.600 -0.027 0.000 1.051 110 K CA 1.320 57.593 56.287 -0.023 0.000 0.941 110 K CB -0.519 31.969 32.500 -0.021 0.000 0.719 110 K HN 0.380 nan 8.250 nan 0.000 0.440 111 L N 0.803 122.007 121.223 -0.031 0.000 2.089 111 L HA -0.284 4.056 4.340 -0.000 0.000 0.213 111 L C 1.589 178.437 176.870 -0.037 0.000 1.079 111 L CA 1.556 56.374 54.840 -0.036 0.000 0.758 111 L CB -0.491 41.542 42.059 -0.044 0.000 0.891 111 L HN 0.306 nan 8.230 nan 0.000 0.433 112 D N -0.615 119.763 120.400 -0.037 0.000 2.113 112 D HA -0.188 4.452 4.640 -0.000 0.000 0.206 112 D C 1.928 178.210 176.300 -0.029 0.000 0.979 112 D CA 0.973 54.952 54.000 -0.036 0.000 0.862 112 D CB -0.311 40.467 40.800 -0.037 0.000 1.013 112 D HN 0.249 nan 8.370 nan 0.000 0.455 113 E N 0.546 120.730 120.200 -0.026 0.000 2.197 113 E HA -0.258 4.092 4.350 -0.000 0.000 0.205 113 E C 1.295 177.883 176.600 -0.020 0.000 1.029 113 E CA 1.468 57.855 56.400 -0.021 0.000 0.828 113 E CB -0.038 29.651 29.700 -0.019 0.000 0.737 113 E HN 0.185 nan 8.360 nan 0.000 0.464 114 A N -0.386 122.421 122.820 -0.022 0.000 2.275 114 A HA 0.337 4.657 4.320 -0.000 0.000 0.212 114 A C 1.521 179.092 177.584 -0.022 0.000 1.201 114 A CA 0.803 52.828 52.037 -0.020 0.000 0.843 114 A CB -0.067 18.921 19.000 -0.019 0.000 0.873 114 A HN 0.466 nan 8.150 nan 0.000 0.492 115 G N -0.774 108.012 108.800 -0.025 0.000 2.198 115 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.260 115 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.260 115 G C 0.177 175.059 174.900 -0.030 0.000 1.025 115 G CA 0.400 45.484 45.100 -0.027 0.000 0.769 115 G HN 0.746 nan 8.290 nan 0.000 0.507 116 V N -0.640 119.255 119.914 -0.032 0.000 2.837 116 V HA 0.740 4.860 4.120 -0.000 0.000 0.310 116 V C 0.725 176.794 176.094 -0.043 0.000 1.059 116 V CA -0.749 61.530 62.300 -0.035 0.000 1.004 116 V CB 1.813 33.617 31.823 -0.032 0.000 1.045 116 V HN 0.450 nan 8.190 nan 0.000 0.465 117 R N 2.597 123.069 120.500 -0.047 0.000 2.437 117 R HA 0.669 5.009 4.340 -0.000 0.000 0.310 117 R C -0.896 175.367 176.300 -0.062 0.000 0.955 117 R CA -0.273 55.793 56.100 -0.057 0.000 0.851 117 R CB 1.238 31.502 30.300 -0.061 0.000 1.161 117 R HN 0.804 nan 8.270 nan 0.000 0.446 118 M N 5.533 125.091 119.600 -0.069 0.000 2.464 118 M HA 0.495 4.975 4.480 -0.000 0.000 0.308 118 M C -1.455 174.794 176.300 -0.086 0.000 1.127 118 M CA -0.926 54.330 55.300 -0.073 0.000 0.913 118 M CB 1.513 34.072 32.600 -0.068 0.000 1.689 118 M HN 0.497 nan 8.290 nan 0.000 0.445 119 I N 3.717 124.233 120.570 -0.090 0.000 2.389 119 I HA 0.779 4.948 4.170 -0.000 0.000 0.288 119 I C 0.497 176.553 176.117 -0.101 0.000 0.999 119 I CA 0.037 61.278 61.300 -0.099 0.000 1.129 119 I CB 0.581 38.526 38.000 -0.093 0.000 1.288 119 I HN 0.967 nan 8.210 nan 0.000 0.444 120 G N 8.821 117.555 108.800 -0.110 0.000 2.297 120 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.209 120 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.209 120 G C -3.295 171.540 174.900 -0.108 0.000 1.267 120 G CA -0.675 44.360 45.100 -0.109 0.000 1.127 120 G HN 0.396 nan 8.290 nan 0.000 0.498 121 P HA 0.439 nan 4.420 nan 0.000 0.310 121 P C -0.201 177.046 177.300 -0.089 0.000 1.309 121 P CA 0.020 63.070 63.100 -0.084 0.000 0.769 121 P CB 0.869 32.531 31.700 -0.064 0.000 1.327 122 N N -1.310 117.351 118.700 -0.066 0.000 2.520 122 N HA -0.136 4.603 4.740 -0.000 0.000 0.277 122 N C -0.943 174.526 175.510 -0.069 0.000 1.292 122 N CA 0.404 53.418 53.050 -0.060 0.000 0.634 122 N CB -2.228 36.206 38.487 -0.089 0.000 0.903 122 N HN 0.627 nan 8.380 nan 0.000 0.537 123 C N 0.316 119.602 119.300 -0.023 0.000 3.268 123 C HA -0.143 4.317 4.460 -0.000 0.000 0.277 123 C C -0.710 174.262 174.990 -0.030 0.000 1.259 123 C CA 0.046 59.063 59.018 -0.002 0.000 2.353 123 C CB -2.102 25.657 27.740 0.032 0.000 1.482 123 C HN 0.671 nan 8.230 nan 0.000 0.513 124 P HA 0.725 nan 4.420 nan 0.000 0.323 124 P C 0.218 177.504 177.300 -0.023 0.000 1.363 124 P CA 1.207 64.277 63.100 -0.050 0.000 0.851 124 P CB 1.048 32.701 31.700 -0.079 0.000 2.110 125 G N -2.111 106.668 108.800 -0.036 0.000 2.306 125 G HA2 0.364 4.324 3.960 -0.000 0.000 0.340 125 G HA3 0.364 4.324 3.960 -0.000 0.000 0.340 125 G C -2.140 172.742 174.900 -0.030 0.000 1.630 125 G CA -0.522 44.559 45.100 -0.031 0.000 0.937 125 G HN 0.347 nan 8.290 nan 0.000 0.693 126 V N 2.992 122.871 119.914 -0.057 0.000 2.668 126 V HA 0.782 4.901 4.120 -0.000 0.000 0.304 126 V C -0.386 175.649 176.094 -0.098 0.000 1.071 126 V CA -0.650 61.615 62.300 -0.057 0.000 0.894 126 V CB 1.793 33.580 31.823 -0.059 0.000 1.008 126 V HN 0.949 nan 8.190 nan 0.000 0.425 127 I N 4.117 124.623 120.570 -0.106 0.000 2.607 127 I HA 0.608 4.778 4.170 -0.000 0.000 0.290 127 I C -0.645 175.404 176.117 -0.113 0.000 1.129 127 I CA -0.085 61.101 61.300 -0.189 0.000 1.042 127 I CB 2.559 40.332 38.000 -0.378 0.000 1.242 127 I HN 0.686 nan 8.210 nan 0.000 0.421 128 T N 5.874 120.384 114.554 -0.073 0.000 2.893 128 T HA 0.406 4.756 4.350 -0.000 0.000 0.324 128 T C -2.615 172.111 174.700 0.043 0.000 1.082 128 T CA -1.598 60.508 62.100 0.010 0.000 0.983 128 T CB 0.846 69.736 68.868 0.036 0.000 1.005 128 T HN 0.314 nan 8.240 nan 0.000 0.475 129 P HA 0.104 nan 4.420 nan 0.000 0.259 129 P C 1.311 178.712 177.300 0.168 0.000 1.163 129 P CA 1.480 64.665 63.100 0.142 0.000 0.760 129 P CB 0.066 31.846 31.700 0.133 0.000 0.762 130 G N 3.021 111.957 108.800 0.227 0.000 2.640 130 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.226 130 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.226 130 G C 1.134 176.079 174.900 0.075 0.000 1.222 130 G CA 0.403 45.533 45.100 0.050 0.000 0.729 130 G HN 0.521 nan 8.290 nan 0.000 0.516 131 E N -0.717 119.566 120.200 0.139 0.000 2.022 131 E HA 0.288 4.638 4.350 -0.000 0.000 0.190 131 E C 0.805 177.507 176.600 0.170 0.000 0.973 131 E CA 1.048 57.517 56.400 0.114 0.000 0.816 131 E CB 0.302 30.047 29.700 0.074 0.000 0.781 131 E HN 0.438 nan 8.360 nan 0.000 0.456 132 C N 0.369 119.760 119.300 0.153 0.000 2.898 132 C HA 0.531 4.991 4.460 -0.000 0.000 0.304 132 C C -1.506 173.428 174.990 -0.095 0.000 1.237 132 C CA -0.666 58.399 59.018 0.078 0.000 1.529 132 C CB 1.254 29.009 27.740 0.025 0.000 2.021 132 C HN 0.249 nan 8.230 nan 0.000 0.474 133 K N 4.643 124.947 120.400 -0.160 0.000 2.581 133 K HA 0.677 4.996 4.320 -0.000 0.000 0.249 133 K C -1.968 174.533 176.600 -0.165 0.000 0.966 133 K CA -0.363 55.734 56.287 -0.316 0.000 0.811 133 K CB 0.991 33.051 32.500 -0.732 0.000 1.223 133 K HN 0.750 nan 8.250 nan 0.000 0.438 134 I N 3.647 124.137 120.570 -0.133 0.000 2.497 134 I HA 0.578 4.747 4.170 -0.000 0.000 0.284 134 I C -0.025 176.043 176.117 -0.082 0.000 1.060 134 I CA -0.532 60.728 61.300 -0.066 0.000 1.071 134 I CB 1.925 39.895 38.000 -0.049 0.000 1.216 134 I HN 0.918 nan 8.210 nan 0.000 0.442 135 G N 5.022 113.781 108.800 -0.069 0.000 2.343 135 G HA2 0.174 4.134 3.960 -0.000 0.000 0.289 135 G HA3 0.174 4.134 3.960 -0.000 0.000 0.289 135 G C -0.163 174.609 174.900 -0.214 0.000 1.295 135 G CA -0.463 44.577 45.100 -0.100 0.000 0.869 135 G HN 0.629 nan 8.290 nan 0.000 0.522 136 I N -1.546 118.869 120.570 -0.259 0.000 3.968 136 I HA 0.291 4.461 4.170 -0.000 0.000 0.328 136 I C 0.912 176.968 176.117 -0.102 0.000 1.290 136 I CA -0.069 60.966 61.300 -0.441 0.000 1.163 136 I CB 0.321 38.115 38.000 -0.344 0.000 1.024 136 I HN 0.499 nan 8.210 nan 0.000 0.413 137 Q N 4.173 123.938 119.800 -0.059 0.000 2.443 137 Q HA 0.330 4.670 4.340 -0.000 0.000 0.232 137 Q C -2.518 173.390 176.000 -0.154 0.000 1.026 137 Q CA -1.738 54.004 55.803 -0.102 0.000 0.924 137 Q CB -0.442 28.219 28.738 -0.128 0.000 1.256 137 Q HN 0.156 nan 8.270 nan 0.000 0.519 138 P HA 0.150 nan 4.420 nan 0.000 0.287 138 P C 0.172 177.420 177.300 -0.087 0.000 1.294 138 P CA -0.140 62.886 63.100 -0.124 0.000 0.776 138 P CB 0.816 32.398 31.700 -0.196 0.000 0.889 139 G N 2.619 111.466 108.800 0.079 0.000 2.650 139 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.214 139 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.214 139 G C 1.136 176.235 174.900 0.331 0.000 1.136 139 G CA 0.110 45.338 45.100 0.213 0.000 0.789 139 G HN 0.723 nan 8.290 nan 0.000 0.536 140 H N 0.392 119.574 119.070 0.186 0.000 2.547 140 H HA 0.140 4.695 4.556 -0.000 0.000 0.266 140 H C 1.865 177.237 175.328 0.073 0.000 0.988 140 H CA 0.382 56.506 56.048 0.127 0.000 1.147 140 H CB -0.341 29.463 29.762 0.071 0.000 1.365 140 H HN 0.549 nan 8.280 nan 0.000 0.589 141 I N -1.331 119.038 120.570 -0.336 0.000 3.860 141 I HA 0.190 4.360 4.170 -0.000 0.000 0.319 141 I C -0.146 175.829 176.117 -0.236 0.000 1.279 141 I CA -0.428 60.689 61.300 -0.305 0.000 1.220 141 I CB -0.281 37.454 38.000 -0.442 0.000 1.027 141 I HN -0.054 nan 8.210 nan 0.000 0.428 142 H N 1.929 120.973 119.070 -0.044 0.000 2.488 142 H HA 0.631 5.186 4.556 -0.000 0.000 0.347 142 H C -0.499 174.864 175.328 0.057 0.000 1.174 142 H CA -0.516 55.541 56.048 0.015 0.000 1.307 142 H CB 1.119 30.898 29.762 0.028 0.000 1.517 142 H HN 0.008 nan 8.280 nan 0.000 0.554 143 K N 1.608 122.124 120.400 0.195 0.000 2.553 143 K HA 0.265 4.585 4.320 -0.000 0.000 0.250 143 K C -3.051 173.628 176.600 0.132 0.000 0.953 143 K CA -2.160 54.210 56.287 0.138 0.000 0.800 143 K CB 1.741 34.305 32.500 0.106 0.000 1.243 143 K HN 0.341 nan 8.250 nan 0.000 0.435 144 P HA -0.031 nan 4.420 nan 0.000 0.255 144 P C -0.529 176.826 177.300 0.092 0.000 1.173 144 P CA 0.415 63.572 63.100 0.096 0.000 0.780 144 P CB 0.703 32.447 31.700 0.073 0.000 0.758 145 G N 3.197 112.057 108.800 0.100 0.000 3.214 145 G HA2 0.472 4.432 3.960 -0.000 0.000 0.188 145 G HA3 0.472 4.432 3.960 -0.000 0.000 0.188 145 G C -0.449 174.507 174.900 0.093 0.000 1.126 145 G CA -0.693 44.468 45.100 0.103 0.000 0.796 145 G HN 0.402 nan 8.290 nan 0.000 0.631 146 K N -0.821 119.643 120.400 0.107 0.000 2.564 146 K HA 0.556 4.876 4.320 -0.000 0.000 0.201 146 K C -0.730 175.900 176.600 0.050 0.000 1.086 146 K CA -0.213 56.125 56.287 0.085 0.000 1.062 146 K CB 1.161 33.718 32.500 0.095 0.000 0.849 146 K HN 0.199 nan 8.250 nan 0.000 0.529 147 V N 0.785 120.713 119.914 0.024 0.000 2.628 147 V HA 0.676 4.796 4.120 -0.000 0.000 0.306 147 V C 0.239 176.235 176.094 -0.164 0.000 1.045 147 V CA -0.886 61.366 62.300 -0.080 0.000 0.905 147 V CB 1.728 33.495 31.823 -0.092 0.000 0.997 147 V HN 0.335 nan 8.190 nan 0.000 0.436 148 G N 3.205 111.756 108.800 -0.416 0.000 2.388 148 G HA2 0.795 4.755 3.960 -0.000 0.000 0.330 148 G HA3 0.795 4.755 3.960 -0.000 0.000 0.330 148 G C -1.068 173.562 174.900 -0.450 0.000 1.142 148 G CA -0.539 44.099 45.100 -0.771 0.000 0.908 148 G HN 0.612 nan 8.290 nan 0.000 0.473 149 I N 1.318 121.863 120.570 -0.042 0.000 2.533 149 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 149 I C -0.429 175.861 176.117 0.288 0.000 1.056 149 I CA -1.227 60.133 61.300 0.100 0.000 1.057 149 I CB 2.386 40.438 38.000 0.087 0.000 1.240 149 I HN 0.374 nan 8.210 nan 0.000 0.423 150 V N 1.922 122.005 119.914 0.281 0.000 2.540 150 V HA 0.884 5.004 4.120 -0.000 0.000 0.302 150 V C -0.401 175.889 176.094 0.326 0.000 1.035 150 V CA -0.398 62.103 62.300 0.334 0.000 0.873 150 V CB 1.556 33.652 31.823 0.455 0.000 0.992 150 V HN 0.796 nan 8.190 nan 0.000 0.428 151 S N 2.938 118.804 115.700 0.277 0.000 2.537 151 S HA 0.564 5.034 4.470 -0.000 0.000 0.270 151 S C 0.355 175.033 174.600 0.130 0.000 1.142 151 S CA -0.725 57.623 58.200 0.247 0.000 0.870 151 S CB 2.419 65.719 63.200 0.166 0.000 1.112 151 S HN 0.846 nan 8.310 nan 0.000 0.466 152 R N 1.166 121.738 120.500 0.120 0.000 2.066 152 R HA 0.128 4.467 4.340 -0.000 0.000 0.224 152 R C 0.894 177.212 176.300 0.030 0.000 1.122 152 R CA 0.800 56.892 56.100 -0.014 0.000 0.974 152 R CB -0.424 29.868 30.300 -0.013 0.000 0.871 152 R HN 0.589 nan 8.270 nan 0.000 0.435 153 S N -0.096 115.688 115.700 0.139 0.000 2.549 153 S HA 0.159 4.629 4.470 -0.000 0.000 0.279 153 S C 1.145 175.786 174.600 0.069 0.000 1.321 153 S CA -0.360 57.953 58.200 0.189 0.000 1.054 153 S CB 1.585 64.866 63.200 0.135 0.000 0.899 153 S HN 0.348 nan 8.310 nan 0.000 0.497 154 G N 2.561 111.376 108.800 0.026 0.000 2.425 154 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.213 154 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.213 154 G C 1.495 176.203 174.900 -0.320 0.000 1.201 154 G CA 1.005 46.068 45.100 -0.061 0.000 0.799 154 G HN 0.887 nan 8.290 nan 0.000 0.534 155 T N 0.459 114.725 114.554 -0.480 0.000 2.803 155 T HA -0.009 4.341 4.350 -0.000 0.000 0.269 155 T C 2.390 176.881 174.700 -0.348 0.000 1.052 155 T CA 0.936 62.584 62.100 -0.753 0.000 1.136 155 T CB -0.323 68.295 68.868 -0.417 0.000 0.864 155 T HN 0.135 nan 8.240 nan 0.000 0.467 156 L N 0.689 121.837 121.223 -0.126 0.000 2.191 156 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 156 L C 3.068 179.959 176.870 0.035 0.000 1.103 156 L CA 1.330 56.169 54.840 -0.002 0.000 0.769 156 L CB -1.094 41.014 42.059 0.082 0.000 0.908 156 L HN 0.358 nan 8.230 nan 0.000 0.438 157 T N -1.148 113.437 114.554 0.051 0.000 2.708 157 T HA -0.189 4.161 4.350 -0.000 0.000 0.266 157 T C 1.765 176.597 174.700 0.220 0.000 1.037 157 T CA 1.239 63.428 62.100 0.149 0.000 1.146 157 T CB -0.204 68.792 68.868 0.213 0.000 0.865 157 T HN 0.186 nan 8.240 nan 0.000 0.435 158 Y N 2.050 122.344 120.300 -0.010 0.000 2.139 158 Y HA -0.121 4.428 4.550 -0.000 0.000 0.282 158 Y C 2.574 178.424 175.900 -0.084 0.000 1.179 158 Y CA 0.314 58.374 58.100 -0.065 0.000 1.161 158 Y CB -1.005 37.431 38.460 -0.040 0.000 0.970 158 Y HN 0.274 nan 8.280 nan 0.000 0.511 159 E N -0.251 120.015 120.200 0.110 0.000 2.031 159 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 159 E C 2.476 179.056 176.600 -0.033 0.000 0.994 159 E CA 1.237 57.647 56.400 0.016 0.000 0.800 159 E CB -0.495 29.197 29.700 -0.013 0.000 0.752 159 E HN 0.386 nan 8.360 nan 0.000 0.447 160 A N 0.917 123.722 122.820 -0.025 0.000 2.015 160 A HA -0.080 4.239 4.320 -0.000 0.000 0.219 160 A C 2.546 180.086 177.584 -0.073 0.000 1.163 160 A CA 0.906 52.904 52.037 -0.064 0.000 0.646 160 A CB -0.414 18.566 19.000 -0.034 0.000 0.806 160 A HN 0.104 nan 8.150 nan 0.000 0.448 161 V N 0.184 120.067 119.914 -0.052 0.000 2.244 161 V HA -0.229 3.891 4.120 -0.000 0.000 0.244 161 V C 2.580 178.599 176.094 -0.125 0.000 1.042 161 V CA 2.232 64.468 62.300 -0.106 0.000 1.006 161 V CB -0.489 31.178 31.823 -0.260 0.000 0.641 161 V HN 0.591 nan 8.190 nan 0.000 0.446 162 K N -0.361 119.964 120.400 -0.126 0.000 2.063 162 K HA -0.263 4.057 4.320 -0.000 0.000 0.208 162 K C 2.229 178.791 176.600 -0.063 0.000 1.048 162 K CA 1.987 58.220 56.287 -0.090 0.000 0.928 162 K CB -0.209 32.251 32.500 -0.067 0.000 0.713 162 K HN 0.530 nan 8.250 nan 0.000 0.442 163 Q N -0.501 119.234 119.800 -0.109 0.000 2.096 163 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 163 Q C 1.930 177.816 176.000 -0.190 0.000 0.982 163 Q CA 2.362 58.050 55.803 -0.191 0.000 0.850 163 Q CB -0.173 28.392 28.738 -0.289 0.000 0.901 163 Q HN 0.543 nan 8.270 nan 0.000 0.422 164 T N -3.388 111.080 114.554 -0.143 0.000 3.055 164 T HA -0.004 4.346 4.350 -0.000 0.000 0.265 164 T C 1.783 176.556 174.700 0.121 0.000 1.111 164 T CA 1.198 63.261 62.100 -0.061 0.000 1.118 164 T CB -0.056 68.737 68.868 -0.125 0.000 0.909 164 T HN 0.053 nan 8.240 nan 0.000 0.501 165 T N 1.985 116.582 114.554 0.072 0.000 2.770 165 T HA -0.029 4.321 4.350 -0.000 0.000 0.258 165 T C 1.595 176.389 174.700 0.156 0.000 1.039 165 T CA 1.243 63.404 62.100 0.102 0.000 1.143 165 T CB -0.554 68.337 68.868 0.039 0.000 0.866 165 T HN 0.335 nan 8.240 nan 0.000 0.428 166 D N 0.310 120.806 120.400 0.160 0.000 2.221 166 D HA -0.067 4.573 4.640 -0.000 0.000 0.204 166 D C 0.669 177.198 176.300 0.382 0.000 0.982 166 D CA 0.943 55.080 54.000 0.228 0.000 0.857 166 D CB -0.153 40.779 40.800 0.220 0.000 0.934 166 D HN 0.400 nan 8.370 nan 0.000 0.475 167 Y N -0.506 119.889 120.300 0.158 0.000 2.583 167 Y HA 0.347 4.897 4.550 -0.000 0.000 0.294 167 Y C 1.912 177.942 175.900 0.216 0.000 1.170 167 Y CA -0.110 58.133 58.100 0.237 0.000 1.265 167 Y CB 0.460 39.168 38.460 0.412 0.000 1.119 167 Y HN 0.016 nan 8.280 nan 0.000 0.522 168 G N -0.081 108.873 108.800 0.256 0.000 2.990 168 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.225 168 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.225 168 G C 1.351 176.333 174.900 0.136 0.000 1.304 168 G CA 0.581 45.741 45.100 0.100 0.000 0.816 168 G HN 0.322 nan 8.290 nan 0.000 0.528 169 F N 1.582 121.580 119.950 0.079 0.000 2.104 169 F HA 0.090 4.617 4.527 -0.000 0.000 0.289 169 F C 2.358 178.183 175.800 0.043 0.000 1.115 169 F CA 3.364 61.397 58.000 0.055 0.000 1.273 169 F CB -1.041 37.991 39.000 0.053 0.000 0.933 169 F HN 1.862 nan 8.300 nan 0.000 0.517 170 G N -0.888 108.078 108.800 0.277 0.000 2.699 170 G HA2 0.057 4.017 3.960 -0.000 0.000 0.686 170 G HA3 0.057 4.017 3.960 -0.000 0.000 0.686 170 G C -1.429 173.553 174.900 0.136 0.000 1.301 170 G CA -0.810 44.390 45.100 0.167 0.000 0.816 170 G HN 0.409 nan 8.290 nan 0.000 0.595 171 Q N -0.195 119.679 119.800 0.124 0.000 2.312 171 Q HA 0.690 5.030 4.340 -0.000 0.000 0.263 171 Q C 1.297 177.361 176.000 0.107 0.000 0.995 171 Q CA -0.174 55.693 55.803 0.106 0.000 0.853 171 Q CB 1.883 30.709 28.738 0.146 0.000 1.300 171 Q HN 1.030 nan 8.270 nan 0.000 0.448 172 S N 0.859 116.614 115.700 0.091 0.000 2.329 172 S HA 0.056 4.526 4.470 -0.000 0.000 0.215 172 S C 0.643 175.329 174.600 0.144 0.000 1.031 172 S CA 0.878 59.148 58.200 0.116 0.000 0.985 172 S CB 0.064 63.340 63.200 0.126 0.000 0.917 172 S HN 0.553 nan 8.310 nan 0.000 0.441 173 T N -0.246 114.430 114.554 0.203 0.000 3.012 173 T HA 0.490 4.840 4.350 -0.000 0.000 0.330 173 T C -1.877 172.977 174.700 0.255 0.000 1.321 173 T CA -0.614 61.603 62.100 0.195 0.000 1.067 173 T CB 1.420 70.396 68.868 0.181 0.000 1.235 173 T HN 0.484 nan 8.240 nan 0.000 0.479 174 C N 3.716 123.111 119.300 0.158 0.000 2.298 174 C HA 0.796 5.256 4.460 -0.000 0.000 0.323 174 C C -0.096 174.968 174.990 0.124 0.000 1.284 174 C CA -0.706 58.416 59.018 0.173 0.000 1.577 174 C CB 0.280 28.116 27.740 0.161 0.000 2.249 174 C HN 0.688 nan 8.230 nan 0.000 0.497 175 V N 3.162 123.170 119.914 0.158 0.000 2.444 175 V HA 0.728 4.847 4.120 -0.000 0.000 0.294 175 V C 0.508 176.656 176.094 0.090 0.000 1.022 175 V CA -0.032 62.318 62.300 0.084 0.000 0.850 175 V CB 1.801 33.646 31.823 0.036 0.000 0.992 175 V HN 1.052 nan 8.190 nan 0.000 0.426 176 G N 4.331 113.157 108.800 0.044 0.000 2.468 176 G HA2 0.488 4.447 3.960 -0.000 0.000 0.315 176 G HA3 0.488 4.447 3.960 -0.000 0.000 0.315 176 G C 0.591 175.469 174.900 -0.037 0.000 1.203 176 G CA -0.458 44.659 45.100 0.029 0.000 0.962 176 G HN 0.926 nan 8.290 nan 0.000 0.476 177 I N 1.223 121.747 120.570 -0.078 0.000 3.564 177 I HA 0.401 4.571 4.170 -0.000 0.000 0.294 177 I C 0.841 176.856 176.117 -0.170 0.000 1.289 177 I CA 0.414 61.626 61.300 -0.148 0.000 1.325 177 I CB -0.493 37.360 38.000 -0.246 0.000 1.039 177 I HN 0.682 nan 8.210 nan 0.000 0.474 178 G N 0.661 109.365 108.800 -0.160 0.000 2.692 178 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.686 178 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.686 178 G C 0.305 175.035 174.900 -0.283 0.000 1.243 178 G CA -0.479 44.504 45.100 -0.196 0.000 0.782 178 G HN 0.443 nan 8.290 nan 0.000 0.625 179 G N -0.023 108.539 108.800 -0.398 0.000 2.838 179 G HA2 0.335 4.295 3.960 -0.000 0.000 0.210 179 G HA3 0.335 4.295 3.960 -0.000 0.000 0.210 179 G C 0.397 175.126 174.900 -0.284 0.000 1.153 179 G CA 0.972 45.733 45.100 -0.564 0.000 0.778 179 G HN 0.776 nan 8.290 nan 0.000 0.539 180 D N 0.726 121.013 120.400 -0.189 0.000 2.362 180 D HA 0.121 4.761 4.640 -0.000 0.000 0.238 180 D C -0.752 175.486 176.300 -0.104 0.000 1.212 180 D CA -1.470 52.462 54.000 -0.113 0.000 0.902 180 D CB 1.372 42.117 40.800 -0.091 0.000 1.180 180 D HN 0.053 nan 8.370 nan 0.000 0.445 181 P HA 0.001 nan 4.420 nan 0.000 0.222 181 P C 0.268 177.524 177.300 -0.074 0.000 1.153 181 P CA 0.898 63.959 63.100 -0.065 0.000 0.798 181 P CB 0.628 32.302 31.700 -0.043 0.000 0.796 182 I N 2.437 122.961 120.570 -0.076 0.000 2.595 182 I HA 0.276 4.446 4.170 -0.000 0.000 0.275 182 I C -2.330 173.733 176.117 -0.090 0.000 1.092 182 I CA -2.392 58.861 61.300 -0.077 0.000 1.145 182 I CB 1.946 39.910 38.000 -0.060 0.000 1.276 182 I HN -0.119 nan 8.210 nan 0.000 0.497 183 P HA 0.161 nan 4.420 nan 0.000 0.276 183 P C 0.874 178.105 177.300 -0.115 0.000 1.252 183 P CA -0.170 62.853 63.100 -0.129 0.000 0.802 183 P CB 1.567 33.163 31.700 -0.174 0.000 1.035 184 G N 0.705 109.439 108.800 -0.109 0.000 2.484 184 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.218 184 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.218 184 G C 0.080 174.918 174.900 -0.103 0.000 1.130 184 G CA 0.298 45.340 45.100 -0.096 0.000 0.784 184 G HN 0.706 nan 8.290 nan 0.000 0.543 185 S N -0.877 114.747 115.700 -0.126 0.000 2.543 185 S HA 0.431 4.901 4.470 -0.000 0.000 0.273 185 S C -0.661 173.835 174.600 -0.173 0.000 1.152 185 S CA -0.955 57.166 58.200 -0.132 0.000 0.910 185 S CB 1.417 64.544 63.200 -0.121 0.000 1.105 185 S HN 0.637 nan 8.310 nan 0.000 0.465 186 N N 0.417 119.010 118.700 -0.178 0.000 2.823 186 N HA 0.566 5.306 4.740 -0.000 0.000 0.324 186 N C -0.048 175.348 175.510 -0.190 0.000 1.336 186 N CA -1.068 51.827 53.050 -0.257 0.000 0.861 186 N CB 0.090 38.450 38.487 -0.212 0.000 1.157 186 N HN 0.264 nan 8.380 nan 0.000 0.585 187 F N 0.379 120.281 119.950 -0.080 0.000 2.026 187 F HA -0.044 4.483 4.527 -0.000 0.000 0.296 187 F C 2.349 178.084 175.800 -0.108 0.000 1.133 187 F CA 0.938 58.901 58.000 -0.063 0.000 1.188 187 F CB -0.865 38.111 39.000 -0.039 0.000 0.968 187 F HN 0.379 nan 8.300 nan 0.000 0.476 188 I N 0.009 120.597 120.570 0.029 0.000 2.185 188 I HA -0.363 3.807 4.170 -0.000 0.000 0.246 188 I C 2.054 178.001 176.117 -0.283 0.000 1.088 188 I CA 1.643 62.773 61.300 -0.285 0.000 1.347 188 I CB -0.497 37.228 38.000 -0.458 0.000 1.041 188 I HN 0.172 nan 8.210 nan 0.000 0.415 189 D N 0.416 120.709 120.400 -0.178 0.000 2.178 189 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 189 D C 2.093 178.319 176.300 -0.123 0.000 0.980 189 D CA 1.210 55.118 54.000 -0.153 0.000 0.842 189 D CB 0.132 40.854 40.800 -0.131 0.000 0.948 189 D HN 0.328 nan 8.370 nan 0.000 0.472 190 I N 0.296 120.815 120.570 -0.085 0.000 2.867 190 I HA -0.034 4.136 4.170 -0.000 0.000 0.265 190 I C 2.427 178.503 176.117 -0.069 0.000 1.162 190 I CA 0.300 61.526 61.300 -0.123 0.000 1.471 190 I CB -0.588 37.364 38.000 -0.080 0.000 1.123 190 I HN -0.011 nan 8.210 nan 0.000 0.440 191 L N 0.846 122.122 121.223 0.088 0.000 2.079 191 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 191 L C 2.543 179.555 176.870 0.236 0.000 1.081 191 L CA 1.509 56.492 54.840 0.238 0.000 0.752 191 L CB -0.372 41.832 42.059 0.241 0.000 0.896 191 L HN 0.316 nan 8.230 nan 0.000 0.433 192 E N 0.278 120.555 120.200 0.129 0.000 2.107 192 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 192 E C 2.308 178.961 176.600 0.088 0.000 0.982 192 E CA 0.867 57.367 56.400 0.165 0.000 0.809 192 E CB 0.010 29.768 29.700 0.097 0.000 0.756 192 E HN 0.448 nan 8.360 nan 0.000 0.459 193 M N -0.192 119.391 119.600 -0.030 0.000 2.358 193 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 193 M C 1.391 177.668 176.300 -0.038 0.000 1.064 193 M CA 0.881 56.126 55.300 -0.092 0.000 1.093 193 M CB -0.137 32.325 32.600 -0.231 0.000 1.401 193 M HN 0.123 nan 8.290 nan 0.000 0.440 194 F N 0.866 120.852 119.950 0.060 0.000 2.059 194 F HA -0.098 4.429 4.527 -0.000 0.000 0.289 194 F C 2.507 178.344 175.800 0.061 0.000 1.128 194 F CA 1.520 59.555 58.000 0.058 0.000 1.181 194 F CB -1.153 37.884 39.000 0.061 0.000 1.012 194 F HN 0.068 nan 8.300 nan 0.000 0.473 195 E N 0.977 121.350 120.200 0.289 0.000 2.149 195 E HA -0.295 4.055 4.350 -0.000 0.000 0.215 195 E C 1.664 178.346 176.600 0.138 0.000 1.055 195 E CA 2.164 58.672 56.400 0.180 0.000 0.870 195 E CB -0.368 29.433 29.700 0.168 0.000 0.764 195 E HN 0.277 nan 8.360 nan 0.000 0.463 196 K N 0.230 120.707 120.400 0.128 0.000 2.589 196 K HA -0.028 4.292 4.320 -0.000 0.000 0.192 196 K C -0.223 176.431 176.600 0.089 0.000 1.029 196 K CA 0.560 56.902 56.287 0.093 0.000 1.031 196 K CB -0.149 32.396 32.500 0.074 0.000 0.821 196 K HN 0.217 nan 8.250 nan 0.000 0.502 197 D N 0.223 120.696 120.400 0.121 0.000 2.192 197 D HA 0.096 4.736 4.640 -0.000 0.000 0.246 197 D C -1.565 174.799 176.300 0.107 0.000 1.042 197 D CA -2.463 51.608 54.000 0.119 0.000 0.847 197 D CB 1.664 42.565 40.800 0.169 0.000 1.186 197 D HN -0.223 nan 8.370 nan 0.000 0.461 198 P HA -0.175 nan 4.420 nan 0.000 0.212 198 P C 1.314 178.655 177.300 0.069 0.000 1.179 198 P CA 0.980 64.119 63.100 0.066 0.000 0.898 198 P CB 0.150 31.882 31.700 0.052 0.000 0.775 199 Q N 0.007 119.852 119.800 0.074 0.000 2.344 199 Q HA -0.105 4.235 4.340 -0.000 0.000 0.212 199 Q C -0.141 175.904 176.000 0.075 0.000 0.991 199 Q CA 1.090 56.937 55.803 0.074 0.000 0.897 199 Q CB -0.473 28.314 28.738 0.081 0.000 0.915 199 Q HN 0.212 nan 8.270 nan 0.000 0.438 200 T N 0.440 115.044 114.554 0.084 0.000 2.738 200 T HA 0.148 4.498 4.350 -0.000 0.000 0.298 200 T C -0.060 174.652 174.700 0.019 0.000 0.962 200 T CA -0.395 61.727 62.100 0.038 0.000 0.972 200 T CB 1.458 70.347 68.868 0.036 0.000 0.928 200 T HN 0.191 nan 8.240 nan 0.000 0.474 201 E N 1.955 122.163 120.200 0.012 0.000 2.102 201 E HA 0.338 4.688 4.350 -0.000 0.000 0.190 201 E C 0.814 177.414 176.600 -0.001 0.000 0.971 201 E CA 0.264 56.678 56.400 0.023 0.000 0.821 201 E CB 0.373 30.105 29.700 0.053 0.000 0.777 201 E HN 0.761 nan 8.360 nan 0.000 0.460 202 A N -0.108 122.688 122.820 -0.040 0.000 2.569 202 A HA 0.689 5.009 4.320 -0.000 0.000 0.290 202 A C -1.328 176.153 177.584 -0.171 0.000 1.136 202 A CA -0.646 51.348 52.037 -0.071 0.000 0.710 202 A CB 1.241 20.220 19.000 -0.035 0.000 1.303 202 A HN 0.087 nan 8.150 nan 0.000 0.413 203 I N 0.877 121.350 120.570 -0.161 0.000 2.545 203 I HA 0.444 4.614 4.170 -0.000 0.000 0.292 203 I C -1.042 174.987 176.117 -0.146 0.000 1.040 203 I CA -0.988 60.182 61.300 -0.217 0.000 1.068 203 I CB 2.251 40.139 38.000 -0.188 0.000 1.251 203 I HN 0.410 nan 8.210 nan 0.000 0.424 204 V N 5.440 125.265 119.914 -0.147 0.000 2.334 204 V HA 0.459 4.579 4.120 -0.000 0.000 0.281 204 V C -0.147 175.919 176.094 -0.047 0.000 1.016 204 V CA -0.616 61.631 62.300 -0.088 0.000 0.832 204 V CB 1.216 32.990 31.823 -0.081 0.000 0.999 204 V HN 0.774 nan 8.190 nan 0.000 0.439 205 M N 6.701 126.262 119.600 -0.065 0.000 2.101 205 M HA 0.642 5.122 4.480 -0.000 0.000 0.340 205 M C -1.490 174.748 176.300 -0.103 0.000 1.057 205 M CA -0.272 54.957 55.300 -0.118 0.000 0.984 205 M CB 1.013 33.454 32.600 -0.266 0.000 1.560 205 M HN 0.598 nan 8.290 nan 0.000 0.435 206 I N 5.198 125.763 120.570 -0.008 0.000 2.355 206 I HA 0.581 4.751 4.170 -0.000 0.000 0.288 206 I C 0.439 176.604 176.117 0.080 0.000 0.999 206 I CA -0.545 60.780 61.300 0.043 0.000 1.163 206 I CB 1.480 39.557 38.000 0.130 0.000 1.316 206 I HN 0.902 nan 8.210 nan 0.000 0.454 207 G N 5.055 113.822 108.800 -0.056 0.000 3.209 207 G HA2 0.850 4.810 3.960 -0.000 0.000 0.236 207 G HA3 0.850 4.810 3.960 -0.000 0.000 0.236 207 G C -1.061 173.786 174.900 -0.088 0.000 1.329 207 G CA -0.258 44.862 45.100 0.034 0.000 1.015 207 G HN 0.667 nan 8.290 nan 0.000 0.571 208 E N -2.029 118.128 120.200 -0.072 0.000 2.429 208 E HA 0.252 4.602 4.350 -0.000 0.000 0.277 208 E C -0.330 176.231 176.600 -0.064 0.000 1.130 208 E CA -0.958 55.382 56.400 -0.099 0.000 0.875 208 E CB 0.560 30.245 29.700 -0.025 0.000 1.443 208 E HN 0.790 nan 8.360 nan 0.000 0.444 209 I N -0.918 119.620 120.570 -0.054 0.000 3.427 209 I HA 0.463 4.632 4.170 -0.000 0.000 0.272 209 I C 0.795 176.906 176.117 -0.010 0.000 1.285 209 I CA 0.718 61.999 61.300 -0.032 0.000 1.300 209 I CB -0.419 37.568 38.000 -0.021 0.000 1.378 209 I HN 0.903 nan 8.210 nan 0.000 0.634 210 G N 1.641 110.436 108.800 -0.008 0.000 3.137 210 G HA2 0.391 4.350 3.960 -0.000 0.000 0.686 210 G HA3 0.391 4.350 3.960 -0.000 0.000 0.686 210 G C 0.148 175.045 174.900 -0.005 0.000 0.988 210 G CA -0.226 44.872 45.100 -0.003 0.000 0.789 210 G HN 2.589 nan 8.290 nan 0.000 0.544 211 G N 0.780 109.576 108.800 -0.006 0.000 2.527 211 G HA2 0.389 4.349 3.960 -0.000 0.000 0.227 211 G HA3 0.389 4.349 3.960 -0.000 0.000 0.227 211 G C 0.768 175.669 174.900 0.000 0.000 1.291 211 G CA 1.122 46.217 45.100 -0.008 0.000 0.904 211 G HN 2.763 nan 8.290 nan 0.000 0.577 212 S N -2.435 113.269 115.700 0.006 0.000 3.041 212 S HA 0.607 5.076 4.470 -0.000 0.000 0.244 212 S C 1.389 176.014 174.600 0.041 0.000 0.837 212 S CA 1.176 59.388 58.200 0.019 0.000 1.206 212 S CB 0.359 63.565 63.200 0.011 0.000 1.218 212 S HN 2.308 nan 8.310 nan 0.000 0.591 213 A N 1.300 124.156 122.820 0.059 0.000 2.168 213 A HA 0.189 4.509 4.320 -0.000 0.000 0.215 213 A C 1.864 179.605 177.584 0.262 0.000 1.152 213 A CA 1.225 53.330 52.037 0.113 0.000 0.716 213 A CB -0.397 18.622 19.000 0.032 0.000 0.794 213 A HN 0.487 nan 8.150 nan 0.000 0.465 214 E N 0.250 120.573 120.200 0.205 0.000 2.016 214 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 214 E C 1.902 178.514 176.600 0.021 0.000 0.985 214 E CA 1.432 57.887 56.400 0.091 0.000 0.802 214 E CB -0.255 29.445 29.700 -0.000 0.000 0.762 214 E HN 0.607 nan 8.360 nan 0.000 0.448 215 E N 0.882 121.095 120.200 0.022 0.000 2.065 215 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 215 E C 1.980 178.603 176.600 0.038 0.000 1.016 215 E CA 1.687 58.097 56.400 0.018 0.000 0.818 215 E CB -0.148 29.564 29.700 0.019 0.000 0.749 215 E HN 0.299 nan 8.360 nan 0.000 0.453 216 E N -0.067 120.165 120.200 0.053 0.000 2.118 216 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 216 E C 2.032 178.686 176.600 0.089 0.000 0.992 216 E CA 0.978 57.416 56.400 0.063 0.000 0.804 216 E CB -0.202 29.527 29.700 0.047 0.000 0.741 216 E HN 0.311 nan 8.360 nan 0.000 0.458 217 A N 1.533 124.407 122.820 0.091 0.000 1.902 217 A HA -0.134 4.185 4.320 -0.000 0.000 0.217 217 A C 2.356 180.007 177.584 0.112 0.000 1.181 217 A CA 1.623 53.721 52.037 0.102 0.000 0.623 217 A CB -0.714 18.307 19.000 0.035 0.000 0.818 217 A HN 0.303 nan 8.150 nan 0.000 0.443 218 A N 0.190 123.040 122.820 0.051 0.000 1.848 218 A HA 0.013 4.333 4.320 -0.000 0.000 0.217 218 A C 2.595 180.228 177.584 0.082 0.000 1.220 218 A CA 3.014 55.077 52.037 0.043 0.000 0.645 218 A CB -1.529 17.482 19.000 0.020 0.000 0.842 218 A HN 1.359 nan 8.150 nan 0.000 0.451 219 A N -1.712 121.158 122.820 0.083 0.000 1.929 219 A HA -0.297 4.023 4.320 -0.000 0.000 0.221 219 A C 2.192 179.861 177.584 0.141 0.000 1.211 219 A CA 2.318 54.411 52.037 0.094 0.000 0.657 219 A CB -1.160 17.893 19.000 0.089 0.000 0.827 219 A HN 1.025 nan 8.150 nan 0.000 0.462 220 Y N 0.041 120.367 120.300 0.043 0.000 2.483 220 Y HA -0.092 4.458 4.550 -0.000 0.000 0.291 220 Y C 1.844 177.797 175.900 0.087 0.000 1.143 220 Y CA 1.400 59.533 58.100 0.055 0.000 1.289 220 Y CB -0.125 38.341 38.460 0.010 0.000 0.983 220 Y HN 0.330 nan 8.280 nan 0.000 0.556 221 I N -0.068 120.580 120.570 0.130 0.000 2.296 221 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 221 I C 2.524 178.629 176.117 -0.020 0.000 1.087 221 I CA 1.158 62.484 61.300 0.044 0.000 1.393 221 I CB -0.459 37.585 38.000 0.073 0.000 1.093 221 I HN 0.040 nan 8.210 nan 0.000 0.421 222 K N 1.305 121.707 120.400 0.003 0.000 2.059 222 K HA -0.320 4.000 4.320 -0.000 0.000 0.212 222 K C 1.996 178.568 176.600 -0.046 0.000 1.050 222 K CA 2.436 58.715 56.287 -0.013 0.000 0.927 222 K CB -0.092 32.410 32.500 0.003 0.000 0.714 222 K HN 0.176 nan 8.250 nan 0.000 0.447 223 E N -0.906 119.268 120.200 -0.043 0.000 2.158 223 E HA -0.113 4.236 4.350 -0.000 0.000 0.191 223 E C 0.552 176.996 176.600 -0.260 0.000 0.982 223 E CA 1.270 57.617 56.400 -0.089 0.000 0.823 223 E CB 0.241 29.974 29.700 0.056 0.000 0.766 223 E HN 0.504 nan 8.360 nan 0.000 0.468 224 H N -1.941 116.908 119.070 -0.369 0.000 3.230 224 H HA 0.331 4.887 4.556 -0.000 0.000 0.259 224 H C -1.186 173.966 175.328 -0.292 0.000 1.195 224 H CA -0.196 55.605 56.048 -0.412 0.000 1.112 224 H CB 1.222 30.546 29.762 -0.729 0.000 1.638 224 H HN -0.120 nan 8.280 nan 0.000 0.624 225 V N 2.121 121.975 119.914 -0.101 0.000 2.334 225 V HA 0.146 4.266 4.120 -0.000 0.000 0.281 225 V C 1.363 177.451 176.094 -0.010 0.000 1.016 225 V CA 0.181 62.473 62.300 -0.014 0.000 0.832 225 V CB 1.405 33.247 31.823 0.033 0.000 0.999 225 V HN 0.529 nan 8.190 nan 0.000 0.439 226 T N 2.457 117.013 114.554 0.004 0.000 2.852 226 T HA 0.085 4.435 4.350 -0.000 0.000 0.256 226 T C 0.896 175.602 174.700 0.010 0.000 1.038 226 T CA 0.394 62.494 62.100 0.001 0.000 1.141 226 T CB 0.022 68.892 68.868 0.005 0.000 0.869 226 T HN 0.533 nan 8.240 nan 0.000 0.439 227 K N 2.588 123.002 120.400 0.023 0.000 2.188 227 K HA 0.263 4.583 4.320 -0.000 0.000 0.246 227 K C -2.347 174.258 176.600 0.009 0.000 1.026 227 K CA -1.273 55.025 56.287 0.018 0.000 0.871 227 K CB -0.279 32.234 32.500 0.022 0.000 1.042 227 K HN 0.332 nan 8.250 nan 0.000 0.509 228 P HA 0.235 nan 4.420 nan 0.000 0.290 228 P C -1.042 176.245 177.300 -0.020 0.000 1.275 228 P CA -0.489 62.608 63.100 -0.003 0.000 0.841 228 P CB 1.268 32.971 31.700 0.004 0.000 1.042 229 V N 2.795 122.698 119.914 -0.018 0.000 2.638 229 V HA 0.297 4.417 4.120 -0.000 0.000 0.306 229 V C -0.070 176.008 176.094 -0.027 0.000 1.052 229 V CA -0.748 61.533 62.300 -0.031 0.000 0.885 229 V CB 2.401 34.209 31.823 -0.025 0.000 0.999 229 V HN 0.279 nan 8.190 nan 0.000 0.424 230 V N 3.493 123.382 119.914 -0.042 0.000 2.417 230 V HA 0.836 4.956 4.120 -0.000 0.000 0.291 230 V C 0.586 176.672 176.094 -0.014 0.000 1.024 230 V CA -0.205 62.081 62.300 -0.024 0.000 0.861 230 V CB 1.609 33.401 31.823 -0.053 0.000 0.985 230 V HN 0.980 nan 8.190 nan 0.000 0.436 231 G N 2.880 111.696 108.800 0.027 0.000 2.482 231 G HA2 0.628 4.588 3.960 -0.000 0.000 0.317 231 G HA3 0.628 4.588 3.960 -0.000 0.000 0.317 231 G C -2.084 172.907 174.900 0.152 0.000 1.241 231 G CA -0.510 44.602 45.100 0.021 0.000 0.967 231 G HN 0.520 nan 8.290 nan 0.000 0.482 232 Y N 1.950 122.215 120.300 -0.058 0.000 2.386 232 Y HA 0.611 5.161 4.550 -0.000 0.000 0.334 232 Y C -1.322 174.472 175.900 -0.178 0.000 1.002 232 Y CA -1.869 56.222 58.100 -0.016 0.000 1.068 232 Y CB 1.570 40.043 38.460 0.022 0.000 1.203 232 Y HN 0.328 nan 8.280 nan 0.000 0.443 233 I N 5.613 125.439 120.570 -1.240 0.000 2.406 233 I HA 0.590 4.760 4.170 -0.000 0.000 0.290 233 I C -0.125 175.377 176.117 -1.025 0.000 0.999 233 I CA -0.862 59.773 61.300 -1.110 0.000 1.124 233 I CB 1.030 38.250 38.000 -1.300 0.000 1.289 233 I HN 0.797 nan 8.210 nan 0.000 0.441 234 A N 4.044 126.477 122.820 -0.645 0.000 2.301 234 A HA 0.775 5.095 4.320 -0.000 0.000 0.312 234 A C 0.542 178.052 177.584 -0.124 0.000 1.182 234 A CA 0.087 51.947 52.037 -0.295 0.000 0.826 234 A CB 0.972 19.904 19.000 -0.112 0.000 1.134 234 A HN 1.287 nan 8.150 nan 0.000 0.501 235 G N 1.212 109.997 108.800 -0.027 0.000 2.798 235 G HA2 0.042 4.002 3.960 -0.000 0.000 0.167 235 G HA3 0.042 4.002 3.960 -0.000 0.000 0.167 235 G C 0.035 174.947 174.900 0.020 0.000 1.082 235 G CA -0.063 45.032 45.100 -0.008 0.000 0.905 235 G HN 1.195 nan 8.290 nan 0.000 0.514 236 V N 0.164 120.111 119.914 0.055 0.000 2.795 236 V HA 0.040 4.160 4.120 -0.000 0.000 0.243 236 V C 2.810 178.930 176.094 0.042 0.000 1.069 236 V CA 2.414 64.754 62.300 0.066 0.000 1.089 236 V CB -0.121 31.760 31.823 0.096 0.000 0.756 236 V HN 0.899 nan 8.190 nan 0.000 0.471 237 T N -0.429 114.148 114.554 0.038 0.000 3.072 237 T HA 0.167 4.517 4.350 -0.000 0.000 0.266 237 T C 0.995 175.705 174.700 0.017 0.000 1.127 237 T CA 0.675 62.791 62.100 0.026 0.000 1.107 237 T CB -0.393 68.491 68.868 0.026 0.000 0.910 237 T HN 0.473 nan 8.240 nan 0.000 0.513 238 A N 3.829 126.658 122.820 0.015 0.000 2.540 238 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 238 A C -1.371 176.217 177.584 0.007 0.000 1.061 238 A CA -1.101 50.940 52.037 0.006 0.000 0.758 238 A CB -0.214 18.786 19.000 0.001 0.000 0.991 238 A HN 0.496 nan 8.150 nan 0.000 0.502 239 P HA 0.301 nan 4.420 nan 0.000 0.278 239 P C -0.814 176.488 177.300 0.003 0.000 1.258 239 P CA -0.498 62.604 63.100 0.004 0.000 0.811 239 P CB 0.777 32.479 31.700 0.003 0.000 1.063 240 K N -0.038 120.365 120.400 0.004 0.000 2.218 240 K HA 0.401 4.721 4.320 -0.000 0.000 0.276 240 K C 1.037 177.638 176.600 0.002 0.000 1.022 240 K CA 0.343 56.632 56.287 0.003 0.000 0.946 240 K CB 0.033 32.535 32.500 0.004 0.000 1.000 240 K HN 0.811 nan 8.250 nan 0.000 0.468 241 G N 1.702 110.502 108.800 0.002 0.000 2.168 241 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.257 241 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.257 241 G C -0.159 174.741 174.900 0.001 0.000 0.997 241 G CA 0.248 45.349 45.100 0.001 0.000 0.708 241 G HN 0.374 nan 8.290 nan 0.000 0.520 242 K N -0.297 120.103 120.400 0.001 0.000 2.371 242 K HA 0.474 4.794 4.320 -0.000 0.000 0.251 242 K C 0.217 176.817 176.600 0.001 0.000 0.934 242 K CA -1.046 55.241 56.287 0.000 0.000 0.798 242 K CB 1.672 34.172 32.500 -0.001 0.000 1.204 242 K HN 0.406 nan 8.250 nan 0.000 0.427 243 R N 3.404 123.905 120.500 0.002 0.000 2.234 243 R HA 0.224 4.564 4.340 -0.000 0.000 0.324 243 R C -0.349 175.950 176.300 -0.001 0.000 1.054 243 R CA -0.325 55.778 56.100 0.005 0.000 0.912 243 R CB 0.428 30.735 30.300 0.010 0.000 1.030 243 R HN 0.317 nan 8.270 nan 0.000 0.455 244 M N 5.410 125.005 119.600 -0.009 0.000 2.923 244 M HA 0.177 4.657 4.480 -0.000 0.000 0.311 244 M C 1.078 177.344 176.300 -0.055 0.000 1.376 244 M CA 0.295 55.575 55.300 -0.032 0.000 1.468 244 M CB -0.208 32.366 32.600 -0.044 0.000 1.151 244 M HN 1.090 nan 8.290 nan 0.000 0.517 245 G N 1.911 110.691 108.800 -0.034 0.000 5.431 245 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.322 245 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.322 245 G C 0.242 175.170 174.900 0.047 0.000 1.370 245 G CA 0.160 45.240 45.100 -0.033 0.000 0.963 245 G HN 0.723 nan 8.290 nan 0.000 0.797 246 H N 1.867 120.930 119.070 -0.012 0.000 2.964 246 H HA 0.360 4.916 4.556 -0.000 0.000 0.328 246 H C 1.811 177.128 175.328 -0.018 0.000 1.030 246 H CA -0.002 56.036 56.048 -0.017 0.000 1.445 246 H CB 1.167 30.915 29.762 -0.024 0.000 1.449 246 H HN 0.675 nan 8.280 nan 0.000 0.581 247 A N 3.698 126.581 122.820 0.104 0.000 1.997 247 A HA -0.180 4.140 4.320 -0.000 0.000 0.221 247 A C 2.193 179.793 177.584 0.027 0.000 1.172 247 A CA 1.826 53.887 52.037 0.040 0.000 0.645 247 A CB -0.432 18.572 19.000 0.006 0.000 0.813 247 A HN 0.838 nan 8.150 nan 0.000 0.454 248 G N -1.867 106.949 108.800 0.027 0.000 3.605 248 G HA2 0.457 4.416 3.960 -0.000 0.000 0.277 248 G HA3 0.457 4.416 3.960 -0.000 0.000 0.277 248 G C 0.270 175.189 174.900 0.032 0.000 1.093 248 G CA 0.615 45.719 45.100 0.007 0.000 0.821 248 G HN 0.813 nan 8.290 nan 0.000 0.532 249 A N 1.017 123.876 122.820 0.066 0.000 3.173 249 A HA 0.705 5.025 4.320 -0.000 0.000 0.304 249 A C -0.497 177.101 177.584 0.022 0.000 1.318 249 A CA -0.502 51.567 52.037 0.054 0.000 1.069 249 A CB -0.226 18.821 19.000 0.079 0.000 1.147 249 A HN 0.483 nan 8.150 nan 0.000 0.547 250 I N 0.422 121.000 120.570 0.012 0.000 2.686 250 I HA 0.550 4.719 4.170 -0.000 0.000 0.295 250 I C -1.366 174.751 176.117 0.001 0.000 1.114 250 I CA -1.287 60.016 61.300 0.005 0.000 1.038 250 I CB 1.913 39.916 38.000 0.005 0.000 1.238 250 I HN 0.274 nan 8.210 nan 0.000 0.420 251 I N 7.516 128.087 120.570 0.001 0.000 2.287 251 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 251 I C 0.340 176.458 176.117 0.000 0.000 1.069 251 I CA -0.327 60.973 61.300 0.000 0.000 1.237 251 I CB 1.114 39.114 38.000 0.001 0.000 1.418 251 I HN 0.622 nan 8.210 nan 0.000 0.481 252 A N 4.917 127.736 122.820 -0.001 0.000 2.279 252 A HA 0.572 4.892 4.320 -0.000 0.000 0.306 252 A C 1.101 178.684 177.584 -0.000 0.000 1.300 252 A CA -0.003 52.033 52.037 -0.001 0.000 0.925 252 A CB 0.159 19.157 19.000 -0.003 0.000 1.152 252 A HN 1.053 nan 8.150 nan 0.000 0.544 253 G N 1.703 110.503 108.800 0.000 0.000 2.366 253 G HA2 0.145 4.105 3.960 -0.000 0.000 0.299 253 G HA3 0.145 4.105 3.960 -0.000 0.000 0.299 253 G C 1.495 176.397 174.900 0.002 0.000 1.020 253 G CA 1.083 46.184 45.100 0.001 0.000 1.026 253 G HN 2.713 nan 8.290 nan 0.000 0.512 254 G N -1.141 107.661 108.800 0.003 0.000 2.184 254 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 254 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 254 G C 0.467 175.370 174.900 0.005 0.000 0.975 254 G CA 1.535 46.638 45.100 0.004 0.000 0.642 254 G HN 1.334 nan 8.290 nan 0.000 0.536 255 K N 0.270 120.672 120.400 0.003 0.000 2.156 255 K HA 0.525 4.845 4.320 -0.000 0.000 0.271 255 K C 1.135 177.735 176.600 0.001 0.000 0.995 255 K CA 0.195 56.483 56.287 0.003 0.000 0.890 255 K CB 0.751 33.252 32.500 0.002 0.000 1.073 255 K HN 1.341 nan 8.250 nan 0.000 0.454 256 G N 2.196 110.997 108.800 0.001 0.000 2.142 256 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.225 256 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.225 256 G C 0.117 175.012 174.900 -0.007 0.000 1.015 256 G CA 0.307 45.404 45.100 -0.004 0.000 0.716 256 G HN 0.827 nan 8.290 nan 0.000 0.508 257 T N -2.802 111.751 114.554 -0.001 0.000 2.726 257 T HA 0.674 5.024 4.350 -0.000 0.000 0.294 257 T C 1.898 176.596 174.700 -0.004 0.000 1.013 257 T CA 0.580 62.682 62.100 0.004 0.000 0.996 257 T CB 1.316 70.195 68.868 0.017 0.000 1.016 257 T HN 1.436 nan 8.240 nan 0.000 0.529 258 A N 0.849 123.675 122.820 0.011 0.000 1.845 258 A HA -0.083 4.236 4.320 -0.000 0.000 0.215 258 A C 2.131 179.765 177.584 0.082 0.000 1.195 258 A CA 1.680 53.724 52.037 0.012 0.000 0.616 258 A CB -1.141 17.900 19.000 0.068 0.000 0.832 258 A HN 0.955 nan 8.150 nan 0.000 0.443 259 D N -0.187 120.299 120.400 0.142 0.000 2.106 259 D HA -0.200 4.440 4.640 -0.000 0.000 0.191 259 D C 1.865 178.247 176.300 0.138 0.000 0.997 259 D CA 1.831 55.941 54.000 0.182 0.000 0.834 259 D CB -0.493 40.368 40.800 0.103 0.000 0.956 259 D HN 0.658 nan 8.370 nan 0.000 0.448 260 E N 0.888 121.129 120.200 0.068 0.000 2.097 260 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 260 E C 2.150 178.769 176.600 0.031 0.000 1.000 260 E CA 0.974 57.401 56.400 0.046 0.000 0.804 260 E CB 0.005 29.718 29.700 0.023 0.000 0.740 260 E HN 0.276 nan 8.360 nan 0.000 0.454 261 K N -0.019 120.371 120.400 -0.016 0.000 2.063 261 K HA -0.166 4.154 4.320 -0.000 0.000 0.208 261 K C 1.985 178.523 176.600 -0.104 0.000 1.048 261 K CA 1.230 57.461 56.287 -0.095 0.000 0.928 261 K CB -0.245 32.140 32.500 -0.192 0.000 0.713 261 K HN 0.037 nan 8.250 nan 0.000 0.442 262 F N 1.206 121.135 119.950 -0.034 0.000 2.031 262 F HA -0.230 4.297 4.527 -0.000 0.000 0.295 262 F C 2.604 178.394 175.800 -0.016 0.000 1.133 262 F CA 1.370 59.353 58.000 -0.028 0.000 1.188 262 F CB -1.080 37.908 39.000 -0.020 0.000 0.974 262 F HN 0.037 nan 8.300 nan 0.000 0.473 263 A N 0.303 123.252 122.820 0.214 0.000 1.863 263 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 263 A C 2.336 179.964 177.584 0.074 0.000 1.233 263 A CA 2.836 54.941 52.037 0.113 0.000 0.655 263 A CB -1.648 17.399 19.000 0.079 0.000 0.839 263 A HN 0.408 nan 8.150 nan 0.000 0.454 264 A N -1.438 121.413 122.820 0.051 0.000 2.178 264 A HA 0.075 4.395 4.320 -0.000 0.000 0.218 264 A C 2.045 179.643 177.584 0.024 0.000 1.157 264 A CA 1.404 53.461 52.037 0.032 0.000 0.689 264 A CB -0.474 18.540 19.000 0.022 0.000 0.787 264 A HN 0.589 nan 8.150 nan 0.000 0.465 265 L N -1.607 119.631 121.223 0.025 0.000 2.446 265 L HA 0.019 4.359 4.340 -0.000 0.000 0.219 265 L C 2.183 179.075 176.870 0.036 0.000 1.116 265 L CA 0.588 55.432 54.840 0.006 0.000 0.844 265 L CB -0.085 41.952 42.059 -0.038 0.000 0.970 265 L HN 0.489 nan 8.230 nan 0.000 0.457 266 E N 0.043 120.279 120.200 0.061 0.000 2.022 266 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 266 E C 1.943 178.565 176.600 0.036 0.000 0.973 266 E CA 0.783 57.218 56.400 0.059 0.000 0.816 266 E CB -0.156 29.585 29.700 0.068 0.000 0.781 266 E HN 0.425 nan 8.360 nan 0.000 0.456 267 A N 0.915 123.755 122.820 0.033 0.000 2.285 267 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 267 A C 1.869 179.465 177.584 0.020 0.000 1.188 267 A CA 1.351 53.402 52.037 0.024 0.000 0.707 267 A CB -0.575 18.439 19.000 0.023 0.000 0.771 267 A HN 0.278 nan 8.150 nan 0.000 0.488 268 A N -2.065 120.767 122.820 0.022 0.000 2.303 268 A HA 0.466 4.786 4.320 -0.000 0.000 0.217 268 A C 1.569 179.161 177.584 0.013 0.000 1.205 268 A CA 0.983 53.031 52.037 0.018 0.000 0.875 268 A CB -0.374 18.638 19.000 0.020 0.000 0.910 268 A HN 1.862 nan 8.150 nan 0.000 0.501 269 G N -0.901 107.907 108.800 0.015 0.000 2.164 269 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.212 269 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.212 269 G C -0.134 174.773 174.900 0.012 0.000 1.031 269 G CA 0.038 45.144 45.100 0.011 0.000 0.730 269 G HN 0.770 nan 8.290 nan 0.000 0.501 270 V N -0.023 119.901 119.914 0.017 0.000 2.769 270 V HA 0.578 4.698 4.120 -0.000 0.000 0.312 270 V C 0.635 176.747 176.094 0.029 0.000 1.058 270 V CA -1.004 61.305 62.300 0.016 0.000 0.952 270 V CB 2.058 33.886 31.823 0.009 0.000 1.019 270 V HN 0.251 nan 8.190 nan 0.000 0.445 271 K N 2.623 123.038 120.400 0.026 0.000 2.267 271 K HA 0.349 4.669 4.320 -0.000 0.000 0.282 271 K C -0.040 176.598 176.600 0.064 0.000 1.078 271 K CA -0.248 56.060 56.287 0.034 0.000 0.903 271 K CB 0.769 33.280 32.500 0.019 0.000 1.111 271 K HN 0.946 nan 8.250 nan 0.000 0.475 272 T N -0.199 114.411 114.554 0.094 0.000 2.817 272 T HA 0.292 4.642 4.350 -0.000 0.000 0.293 272 T C 0.047 174.822 174.700 0.125 0.000 0.964 272 T CA -0.814 61.394 62.100 0.181 0.000 1.085 272 T CB 1.208 70.231 68.868 0.260 0.000 0.921 272 T HN 0.093 nan 8.240 nan 0.000 0.502 273 V N 4.942 124.974 119.914 0.196 0.000 2.384 273 V HA 0.394 4.514 4.120 -0.000 0.000 0.287 273 V C 1.355 177.549 176.094 0.166 0.000 1.020 273 V CA -0.807 61.558 62.300 0.109 0.000 0.850 273 V CB 1.289 33.149 31.823 0.063 0.000 0.987 273 V HN 0.937 nan 8.190 nan 0.000 0.436 274 R N 1.794 122.297 120.500 0.006 0.000 2.299 274 R HA 0.121 4.461 4.340 -0.000 0.000 0.197 274 R C 0.656 177.000 176.300 0.073 0.000 0.971 274 R CA 0.288 56.380 56.100 -0.013 0.000 1.030 274 R CB 0.520 30.707 30.300 -0.189 0.000 0.932 274 R HN 0.590 nan 8.270 nan 0.000 0.477 275 S N 0.636 116.314 115.700 -0.036 0.000 2.605 275 S HA 0.173 4.643 4.470 -0.000 0.000 0.308 275 S C 0.500 174.914 174.600 -0.311 0.000 1.113 275 S CA -0.806 57.321 58.200 -0.122 0.000 1.049 275 S CB 1.056 64.208 63.200 -0.080 0.000 1.001 275 S HN 0.325 nan 8.310 nan 0.000 0.480 276 L N 3.462 124.335 121.223 -0.583 0.000 2.962 276 L HA 0.393 4.733 4.340 -0.000 0.000 0.263 276 L C 1.240 177.921 176.870 -0.314 0.000 1.152 276 L CA 0.790 55.237 54.840 -0.654 0.000 0.954 276 L CB -0.702 40.887 42.059 -0.784 0.000 1.213 276 L HN 0.610 nan 8.230 nan 0.000 0.422 277 A N -0.107 122.582 122.820 -0.218 0.000 1.963 277 A HA 0.059 4.379 4.320 -0.000 0.000 0.207 277 A C 1.438 178.938 177.584 -0.139 0.000 1.243 277 A CA 0.381 52.334 52.037 -0.142 0.000 0.728 277 A CB -0.024 18.923 19.000 -0.088 0.000 0.895 277 A HN 0.499 nan 8.150 nan 0.000 0.467 278 D N 0.487 120.811 120.400 -0.126 0.000 2.400 278 D HA 0.124 4.764 4.640 -0.000 0.000 0.243 278 D C 1.246 177.465 176.300 -0.136 0.000 1.184 278 D CA 0.066 54.006 54.000 -0.100 0.000 0.853 278 D CB -0.005 40.760 40.800 -0.059 0.000 0.944 278 D HN 0.479 nan 8.370 nan 0.000 0.501 279 I N 0.919 121.374 120.570 -0.193 0.000 2.163 279 I HA -0.158 4.012 4.170 -0.000 0.000 0.240 279 I C 2.612 178.569 176.117 -0.266 0.000 1.081 279 I CA 1.194 62.373 61.300 -0.201 0.000 1.353 279 I CB -0.352 37.523 38.000 -0.208 0.000 1.054 279 I HN 0.103 nan 8.210 nan 0.000 0.407 280 G N 0.259 108.815 108.800 -0.408 0.000 2.491 280 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.218 280 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.218 280 G C 1.467 176.178 174.900 -0.314 0.000 1.180 280 G CA 1.108 45.819 45.100 -0.648 0.000 0.774 280 G HN 0.294 nan 8.290 nan 0.000 0.562 281 E N 0.656 120.779 120.200 -0.129 0.000 2.114 281 E HA -0.128 4.222 4.350 -0.000 0.000 0.199 281 E C 2.708 179.340 176.600 0.054 0.000 1.008 281 E CA 1.592 58.055 56.400 0.106 0.000 0.810 281 E CB -0.523 29.222 29.700 0.075 0.000 0.739 281 E HN 0.372 nan 8.360 nan 0.000 0.456 282 A N -0.266 122.539 122.820 -0.025 0.000 2.014 282 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 282 A C 2.190 179.760 177.584 -0.023 0.000 1.163 282 A CA 0.839 52.866 52.037 -0.017 0.000 0.652 282 A CB -0.413 18.567 19.000 -0.033 0.000 0.808 282 A HN 0.299 nan 8.150 nan 0.000 0.449 283 L N -0.833 120.332 121.223 -0.097 0.000 2.141 283 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 283 L C 2.521 179.445 176.870 0.091 0.000 1.094 283 L CA 1.439 56.190 54.840 -0.149 0.000 0.763 283 L CB -0.346 41.380 42.059 -0.554 0.000 0.908 283 L HN 0.428 nan 8.230 nan 0.000 0.437 284 K N -0.019 120.516 120.400 0.224 0.000 2.160 284 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 284 K C 0.844 177.569 176.600 0.209 0.000 1.047 284 K CA 1.300 57.805 56.287 0.364 0.000 0.930 284 K CB -0.015 32.665 32.500 0.299 0.000 0.720 284 K HN 0.189 nan 8.250 nan 0.000 0.450 285 T N 2.067 116.699 114.554 0.129 0.000 3.792 285 T HA 0.155 4.505 4.350 -0.000 0.000 0.233 285 T C -0.607 174.141 174.700 0.080 0.000 0.860 285 T CA 0.236 62.387 62.100 0.084 0.000 0.915 285 T CB -0.939 67.961 68.868 0.053 0.000 1.216 285 T HN 0.188 nan 8.240 nan 0.000 0.664 286 V N 0.000 119.983 119.914 0.114 0.000 2.409 286 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 286 V CA 0.000 62.364 62.300 0.106 0.000 1.235 286 V CB 0.000 31.869 31.823 0.077 0.000 1.184 286 V HN 0.000 nan 8.190 nan 0.000 0.556