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 3kkk_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTYTLVLLRH GESTWNKENK FTGWTDVPLS EKGEEEAIAA GKYLKEKNFK DATA SEQUENCE FDVVYTSVLK RAICTAWNVL KTADLLHVPV VKTWRLNERH CGSLQGLNKS DATA SEQUENCE ETAKKYGEEQ VKIWRRSYDI PPPKLDKEDN RWPGHNVVYK NVPKDALPFT DATA SEQUENCE ECLKDTVERV LPFWFDHIAP DILANKKVMV AAHGNSLRGL VKHLDNLSEA DATA SEQUENCE DVLELNIPTG VPLVYELDEN LKPIKHYYLL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.533 174.700 -0.278 0.000 1.109 2 T CA 0.000 61.974 62.100 -0.211 0.000 1.349 2 T CB 0.000 68.709 68.868 -0.265 0.000 0.612 3 T N 3.117 117.489 114.554 -0.302 0.000 2.879 3 T HA 0.643 5.002 4.350 0.016 0.000 0.290 3 T C -1.244 173.319 174.700 -0.227 0.000 0.993 3 T CA -0.618 61.354 62.100 -0.213 0.000 0.975 3 T CB 0.642 69.478 68.868 -0.053 0.000 0.981 3 T HN 0.401 nan 8.240 nan 0.000 0.439 4 Y N 0.950 121.313 120.300 0.105 0.000 2.457 4 Y HA 0.622 5.181 4.550 0.015 0.000 0.333 4 Y C 0.938 176.932 175.900 0.156 0.000 1.119 4 Y CA -1.042 57.129 58.100 0.120 0.000 1.143 4 Y CB 1.468 40.001 38.460 0.121 0.000 1.230 4 Y HN 0.433 nan 8.280 nan 0.000 0.469 5 T N 3.766 118.527 114.554 0.345 0.000 2.809 5 T HA 0.498 4.857 4.350 0.016 0.000 0.284 5 T C -1.488 173.410 174.700 0.329 0.000 0.992 5 T CA -0.485 61.803 62.100 0.314 0.000 0.957 5 T CB 0.799 69.843 68.868 0.293 0.000 0.942 5 T HN 0.382 nan 8.240 nan 0.000 0.439 6 L N 4.882 126.295 121.223 0.316 0.000 2.341 6 L HA 0.793 5.143 4.340 0.016 0.000 0.278 6 L C -1.184 175.834 176.870 0.246 0.000 1.005 6 L CA -0.602 54.411 54.840 0.288 0.000 0.818 6 L CB 1.655 43.874 42.059 0.267 0.000 1.259 6 L HN 0.427 nan 8.230 nan 0.000 0.418 7 V N 6.222 126.271 119.914 0.225 0.000 2.448 7 V HA 0.492 4.621 4.120 0.016 0.000 0.295 7 V C -0.141 175.971 176.094 0.030 0.000 1.025 7 V CA -0.537 61.829 62.300 0.111 0.000 0.859 7 V CB 1.528 33.455 31.823 0.173 0.000 0.988 7 V HN 0.622 nan 8.190 nan 0.000 0.431 8 L N 5.596 126.824 121.223 0.009 0.000 2.325 8 L HA 0.724 5.073 4.340 0.016 0.000 0.278 8 L C -0.863 175.995 176.870 -0.021 0.000 1.023 8 L CA -0.768 54.065 54.840 -0.012 0.000 0.811 8 L CB 1.829 43.885 42.059 -0.005 0.000 1.249 8 L HN 0.438 nan 8.230 nan 0.000 0.431 9 L N 3.135 124.337 121.223 -0.034 0.000 2.470 9 L HA 0.484 4.834 4.340 0.016 0.000 0.268 9 L C -0.712 176.131 176.870 -0.046 0.000 0.964 9 L CA -0.283 54.542 54.840 -0.024 0.000 0.839 9 L CB 1.957 43.991 42.059 -0.041 0.000 1.276 9 L HN 0.570 nan 8.230 nan 0.000 0.403 10 R N 2.480 122.956 120.500 -0.040 0.000 2.312 10 R HA 0.417 4.766 4.340 0.016 0.000 0.311 10 R C -0.640 175.584 176.300 -0.126 0.000 1.004 10 R CA -0.579 55.451 56.100 -0.117 0.000 0.902 10 R CB 0.574 30.807 30.300 -0.112 0.000 1.073 10 R HN 0.897 nan 8.270 nan 0.000 0.457 11 H N 1.588 120.589 119.070 -0.115 0.000 2.836 11 H HA 0.304 4.870 4.556 0.016 0.000 0.368 11 H C 0.466 175.764 175.328 -0.051 0.000 1.164 11 H CA 0.009 55.992 56.048 -0.110 0.000 1.425 11 H CB 0.495 30.148 29.762 -0.182 0.000 1.414 11 H HN 0.696 nan 8.280 nan 0.000 0.614 12 G N 0.284 109.203 108.800 0.198 0.000 2.509 12 G HA2 0.138 4.108 3.960 0.016 0.000 0.269 12 G HA3 0.138 4.108 3.960 0.016 0.000 0.269 12 G C -0.546 174.492 174.900 0.230 0.000 1.416 12 G CA -0.687 44.494 45.100 0.136 0.000 1.052 12 G HN 0.902 nan 8.290 nan 0.000 0.542 13 E N -0.703 119.569 120.200 0.120 0.000 2.413 13 E HA 0.285 4.644 4.350 0.016 0.000 0.263 13 E C 0.421 177.079 176.600 0.097 0.000 1.015 13 E CA -0.063 56.403 56.400 0.111 0.000 0.916 13 E CB 0.407 30.147 29.700 0.067 0.000 0.947 13 E HN 0.466 nan 8.360 nan 0.000 0.440 14 S N 1.630 117.392 115.700 0.103 0.000 2.739 14 S HA 0.219 4.698 4.470 0.016 0.000 0.306 14 S C 1.074 175.727 174.600 0.089 0.000 1.115 14 S CA -0.096 58.137 58.200 0.054 0.000 0.985 14 S CB 1.409 64.631 63.200 0.037 0.000 1.133 14 S HN 0.664 nan 8.310 nan 0.000 0.541 15 T N -2.501 112.102 114.554 0.082 0.000 2.915 15 T HA -0.063 4.297 4.350 0.016 0.000 0.269 15 T C 0.913 175.802 174.700 0.316 0.000 1.071 15 T CA 0.713 62.906 62.100 0.155 0.000 1.132 15 T CB -0.486 68.463 68.868 0.136 0.000 0.878 15 T HN 0.656 nan 8.240 nan 0.000 0.479 16 W N 2.379 123.681 121.300 0.002 0.000 2.658 16 W HA 0.353 5.022 4.660 0.014 0.000 0.263 16 W C 1.914 178.428 176.519 -0.008 0.000 1.274 16 W CA -0.933 56.413 57.345 0.001 0.000 1.343 16 W CB -0.924 28.542 29.460 0.011 0.000 1.106 16 W HN 0.419 nan 8.180 nan 0.000 0.615 17 N N 0.228 119.054 118.700 0.211 0.000 2.149 17 N HA -0.179 4.570 4.740 0.016 0.000 0.188 17 N C 1.581 177.126 175.510 0.058 0.000 1.019 17 N CA 1.381 54.495 53.050 0.106 0.000 0.857 17 N CB -0.172 38.376 38.487 0.102 0.000 0.997 17 N HN 0.147 nan 8.380 nan 0.000 0.426 18 K N 1.083 121.526 120.400 0.073 0.000 2.062 18 K HA -0.067 4.262 4.320 0.016 0.000 0.205 18 K C 1.234 177.838 176.600 0.007 0.000 1.051 18 K CA 0.971 57.282 56.287 0.040 0.000 0.941 18 K CB 0.034 32.565 32.500 0.052 0.000 0.719 18 K HN 0.272 nan 8.250 nan 0.000 0.440 19 E N 0.798 120.997 120.200 -0.001 0.000 2.502 19 E HA -0.042 4.318 4.350 0.016 0.000 0.194 19 E C -0.363 176.153 176.600 -0.140 0.000 1.062 19 E CA -0.209 56.143 56.400 -0.081 0.000 0.867 19 E CB -0.063 29.551 29.700 -0.144 0.000 0.888 19 E HN 0.191 nan 8.360 nan 0.000 0.510 20 N N 1.636 120.269 118.700 -0.112 0.000 2.746 20 N HA -0.175 4.574 4.740 0.016 0.000 0.250 20 N C -1.488 173.869 175.510 -0.256 0.000 1.055 20 N CA 0.763 53.719 53.050 -0.157 0.000 0.699 20 N CB -0.783 37.627 38.487 -0.129 0.000 0.919 20 N HN 0.098 nan 8.380 nan 0.000 0.548 21 K N 0.305 120.544 120.400 -0.268 0.000 2.318 21 K HA 0.379 4.708 4.320 0.016 0.000 0.249 21 K C -0.356 176.146 176.600 -0.164 0.000 0.942 21 K CA -0.773 55.317 56.287 -0.328 0.000 0.808 21 K CB 0.859 32.965 32.500 -0.658 0.000 1.189 21 K HN -0.009 nan 8.250 nan 0.000 0.428 22 F N 1.125 121.095 119.950 0.033 0.000 2.538 22 F HA 0.014 4.550 4.527 0.014 0.000 0.371 22 F C 1.620 177.573 175.800 0.255 0.000 1.087 22 F CA 0.465 58.534 58.000 0.115 0.000 1.250 22 F CB 0.764 39.806 39.000 0.071 0.000 1.110 22 F HN 0.604 nan 8.300 nan 0.000 0.570 23 T N 1.370 116.182 114.554 0.430 0.000 3.082 23 T HA 0.341 4.701 4.350 0.016 0.000 0.235 23 T C 1.494 176.323 174.700 0.215 0.000 0.991 23 T CA 0.616 62.956 62.100 0.399 0.000 1.220 23 T CB -0.645 68.389 68.868 0.276 0.000 0.909 23 T HN 0.945 nan 8.240 nan 0.000 0.424 24 G N 0.932 109.824 108.800 0.154 0.000 2.596 24 G HA2 -0.276 3.694 3.960 0.016 0.000 0.295 24 G HA3 -0.276 3.694 3.960 0.016 0.000 0.295 24 G C 0.412 175.397 174.900 0.141 0.000 1.240 24 G CA 0.551 45.705 45.100 0.090 0.000 0.985 24 G HN 0.454 nan 8.290 nan 0.000 0.555 25 W N 2.424 123.599 121.300 -0.208 0.000 3.077 25 W HA 0.302 4.971 4.660 0.014 0.000 0.245 25 W C 1.786 178.252 176.519 -0.089 0.000 1.316 25 W CA 0.837 58.118 57.345 -0.106 0.000 1.537 25 W CB -1.003 28.458 29.460 0.002 0.000 1.131 25 W HN 0.498 nan 8.180 nan 0.000 0.695 26 T N 1.062 115.660 114.554 0.074 0.000 2.905 26 T HA -0.126 4.234 4.350 0.016 0.000 0.299 26 T C 0.073 174.660 174.700 -0.188 0.000 1.024 26 T CA 0.146 62.201 62.100 -0.074 0.000 1.151 26 T CB 0.733 69.486 68.868 -0.191 0.000 0.987 26 T HN -0.138 nan 8.240 nan 0.000 0.535 27 D N 3.544 123.823 120.400 -0.201 0.000 2.741 27 D HA 0.238 4.888 4.640 0.016 0.000 0.233 27 D C 0.282 176.400 176.300 -0.303 0.000 1.160 27 D CA -0.543 53.330 54.000 -0.212 0.000 1.003 27 D CB -0.424 40.285 40.800 -0.153 0.000 1.064 27 D HN 0.403 nan 8.370 nan 0.000 0.503 28 V N 0.449 120.121 119.914 -0.404 0.000 2.686 28 V HA 0.703 4.832 4.120 0.016 0.000 0.295 28 V C -2.249 173.665 176.094 -0.301 0.000 1.057 28 V CA -1.648 60.371 62.300 -0.468 0.000 1.012 28 V CB 1.184 32.554 31.823 -0.755 0.000 1.006 28 V HN 0.135 nan 8.190 nan 0.000 0.477 29 P HA 0.362 nan 4.420 nan 0.000 0.276 29 P C -0.321 176.891 177.300 -0.146 0.000 1.252 29 P CA -0.639 62.354 63.100 -0.179 0.000 0.802 29 P CB 0.836 32.459 31.700 -0.128 0.000 1.035 30 L N 0.715 121.854 121.223 -0.139 0.000 2.461 30 L HA 0.089 4.439 4.340 0.016 0.000 0.272 30 L C 1.583 178.429 176.870 -0.041 0.000 1.197 30 L CA -0.032 54.755 54.840 -0.088 0.000 0.836 30 L CB -0.002 42.006 42.059 -0.084 0.000 1.105 30 L HN 0.514 nan 8.230 nan 0.000 0.477 31 S N 0.890 116.586 115.700 -0.007 0.000 2.634 31 S HA 0.103 4.582 4.470 0.016 0.000 0.261 31 S C 0.854 175.456 174.600 0.004 0.000 1.271 31 S CA -0.599 57.606 58.200 0.009 0.000 0.985 31 S CB 0.920 64.136 63.200 0.028 0.000 0.968 31 S HN 0.683 nan 8.310 nan 0.000 0.568 32 E N 0.515 120.719 120.200 0.008 0.000 2.097 32 E HA -0.208 4.151 4.350 0.016 0.000 0.196 32 E C 1.966 178.571 176.600 0.008 0.000 1.000 32 E CA 1.295 57.699 56.400 0.007 0.000 0.804 32 E CB -0.173 29.533 29.700 0.009 0.000 0.740 32 E HN 0.694 nan 8.360 nan 0.000 0.454 33 K N 0.354 120.762 120.400 0.014 0.000 2.097 33 K HA -0.129 4.201 4.320 0.016 0.000 0.206 33 K C 2.173 178.784 176.600 0.017 0.000 1.049 33 K CA 1.335 57.632 56.287 0.016 0.000 0.933 33 K CB -0.203 32.310 32.500 0.021 0.000 0.717 33 K HN 0.163 nan 8.250 nan 0.000 0.442 34 G N 0.899 109.711 108.800 0.020 0.000 2.408 34 G HA2 -0.232 3.737 3.960 0.016 0.000 0.217 34 G HA3 -0.232 3.737 3.960 0.016 0.000 0.217 34 G C 1.162 176.066 174.900 0.008 0.000 1.150 34 G CA 0.605 45.720 45.100 0.025 0.000 0.776 34 G HN 0.411 nan 8.290 nan 0.000 0.542 35 E N 0.433 120.631 120.200 -0.003 0.000 2.051 35 E HA -0.116 4.244 4.350 0.016 0.000 0.192 35 E C 2.412 179.009 176.600 -0.005 0.000 0.991 35 E CA 1.011 57.407 56.400 -0.006 0.000 0.799 35 E CB -0.117 29.581 29.700 -0.004 0.000 0.748 35 E HN 0.544 nan 8.360 nan 0.000 0.449 36 E N 0.712 120.910 120.200 -0.003 0.000 2.160 36 E HA -0.212 4.147 4.350 0.016 0.000 0.195 36 E C 1.921 178.509 176.600 -0.021 0.000 0.991 36 E CA 0.983 57.377 56.400 -0.010 0.000 0.810 36 E CB 0.005 29.703 29.700 -0.002 0.000 0.742 36 E HN 0.310 nan 8.360 nan 0.000 0.466 37 E N 0.373 120.567 120.200 -0.010 0.000 2.072 37 E HA -0.129 4.230 4.350 0.016 0.000 0.190 37 E C 2.144 178.726 176.600 -0.031 0.000 0.982 37 E CA 0.760 57.153 56.400 -0.013 0.000 0.803 37 E CB -0.085 29.623 29.700 0.013 0.000 0.755 37 E HN 0.229 nan 8.360 nan 0.000 0.453 38 A N 1.342 124.151 122.820 -0.018 0.000 1.908 38 A HA -0.192 4.137 4.320 0.016 0.000 0.218 38 A C 2.176 179.738 177.584 -0.037 0.000 1.181 38 A CA 1.153 53.178 52.037 -0.020 0.000 0.627 38 A CB -0.654 18.341 19.000 -0.008 0.000 0.818 38 A HN 0.142 nan 8.150 nan 0.000 0.445 39 I N -0.308 120.239 120.570 -0.040 0.000 2.179 39 I HA -0.297 3.882 4.170 0.016 0.000 0.242 39 I C 2.974 179.018 176.117 -0.121 0.000 1.088 39 I CA 1.149 62.418 61.300 -0.052 0.000 1.357 39 I CB -0.361 37.618 38.000 -0.036 0.000 1.051 39 I HN 0.363 nan 8.210 nan 0.000 0.409 40 A N 0.668 123.383 122.820 -0.174 0.000 1.933 40 A HA -0.139 4.191 4.320 0.016 0.000 0.218 40 A C 2.541 179.751 177.584 -0.623 0.000 1.175 40 A CA 1.754 53.563 52.037 -0.381 0.000 0.628 40 A CB -0.793 18.024 19.000 -0.305 0.000 0.814 40 A HN 0.437 nan 8.150 nan 0.000 0.444 41 A N -0.403 122.236 122.820 -0.302 0.000 1.902 41 A HA 0.099 4.428 4.320 0.016 0.000 0.217 41 A C 2.404 179.938 177.584 -0.082 0.000 1.181 41 A CA 1.926 53.877 52.037 -0.143 0.000 0.623 41 A CB -1.377 17.616 19.000 -0.011 0.000 0.818 41 A HN 0.743 nan 8.150 nan 0.000 0.443 42 G N -0.405 108.354 108.800 -0.068 0.000 2.432 42 G HA2 -0.211 3.759 3.960 0.016 0.000 0.219 42 G HA3 -0.211 3.759 3.960 0.016 0.000 0.219 42 G C 1.659 176.564 174.900 0.008 0.000 1.135 42 G CA 1.041 46.146 45.100 0.008 0.000 0.767 42 G HN 0.565 nan 8.290 nan 0.000 0.550 43 K N -0.394 119.952 120.400 -0.090 0.000 2.002 43 K HA -0.099 4.231 4.320 0.016 0.000 0.209 43 K C 2.243 178.897 176.600 0.090 0.000 1.048 43 K CA 1.311 57.572 56.287 -0.044 0.000 0.930 43 K CB -0.398 32.021 32.500 -0.134 0.000 0.714 43 K HN 0.337 nan 8.250 nan 0.000 0.438 44 Y N 1.412 121.760 120.300 0.081 0.000 2.165 44 Y HA -0.170 4.390 4.550 0.015 0.000 0.286 44 Y C 2.206 178.186 175.900 0.134 0.000 1.155 44 Y CA 0.771 58.928 58.100 0.095 0.000 1.164 44 Y CB -0.926 37.579 38.460 0.075 0.000 0.978 44 Y HN -0.002 nan 8.280 nan 0.000 0.513 45 L N -0.289 121.094 121.223 0.266 0.000 2.109 45 L HA -0.178 4.171 4.340 0.016 0.000 0.207 45 L C 2.563 179.614 176.870 0.301 0.000 1.086 45 L CA 1.402 56.401 54.840 0.263 0.000 0.760 45 L CB -0.460 41.722 42.059 0.205 0.000 0.910 45 L HN 0.107 nan 8.230 nan 0.000 0.437 46 K N 0.518 121.039 120.400 0.202 0.000 2.025 46 K HA -0.197 4.132 4.320 0.016 0.000 0.207 46 K C 1.927 178.615 176.600 0.147 0.000 1.049 46 K CA 1.468 57.844 56.287 0.149 0.000 0.933 46 K CB 0.038 32.601 32.500 0.105 0.000 0.714 46 K HN 0.292 nan 8.250 nan 0.000 0.438 47 E N 0.114 120.415 120.200 0.169 0.000 2.160 47 E HA -0.150 4.210 4.350 0.016 0.000 0.195 47 E C 1.304 177.994 176.600 0.151 0.000 0.991 47 E CA 0.962 57.455 56.400 0.153 0.000 0.810 47 E CB 0.212 30.022 29.700 0.183 0.000 0.742 47 E HN 0.117 nan 8.360 nan 0.000 0.466 48 K N 0.418 120.952 120.400 0.223 0.000 2.387 48 K HA 0.082 4.411 4.320 0.016 0.000 0.198 48 K C -0.056 176.573 176.600 0.048 0.000 1.022 48 K CA -0.029 56.373 56.287 0.191 0.000 1.128 48 K CB 0.348 33.093 32.500 0.409 0.000 0.853 48 K HN 0.083 nan 8.250 nan 0.000 0.523 49 N N 0.823 119.569 118.700 0.077 0.000 2.735 49 N HA -0.193 4.557 4.740 0.016 0.000 0.248 49 N C -0.698 174.748 175.510 -0.106 0.000 1.083 49 N CA 0.631 53.674 53.050 -0.011 0.000 0.703 49 N CB -1.880 36.575 38.487 -0.054 0.000 1.005 49 N HN 0.150 nan 8.380 nan 0.000 0.550 50 F N 1.001 120.899 119.950 -0.087 0.000 2.538 50 F HA 0.138 4.674 4.527 0.016 0.000 0.371 50 F C 1.464 177.014 175.800 -0.417 0.000 1.087 50 F CA 0.407 58.257 58.000 -0.250 0.000 1.250 50 F CB 0.657 39.508 39.000 -0.249 0.000 1.110 50 F HN -0.264 nan 8.300 nan 0.000 0.570 51 K N 3.749 123.933 120.400 -0.361 0.000 2.281 51 K HA 0.619 4.949 4.320 0.016 0.000 0.242 51 K C -1.308 174.928 176.600 -0.607 0.000 0.971 51 K CA -0.839 55.238 56.287 -0.350 0.000 0.834 51 K CB 2.111 34.542 32.500 -0.115 0.000 1.181 51 K HN 0.310 nan 8.250 nan 0.000 0.435 52 F N 0.066 120.071 119.950 0.091 0.000 2.578 52 F HA 0.283 4.820 4.527 0.016 0.000 0.311 52 F C 0.954 176.766 175.800 0.020 0.000 1.094 52 F CA -0.817 57.220 58.000 0.062 0.000 0.923 52 F CB 1.803 40.825 39.000 0.037 0.000 1.230 52 F HN 0.439 nan 8.300 nan 0.000 0.450 53 D N 0.800 121.332 120.400 0.219 0.000 2.366 53 D HA 0.143 4.792 4.640 0.016 0.000 0.205 53 D C -0.357 175.970 176.300 0.045 0.000 1.022 53 D CA 0.872 54.939 54.000 0.112 0.000 0.868 53 D CB 1.746 42.605 40.800 0.098 0.000 0.953 53 D HN 0.190 nan 8.370 nan 0.000 0.514 54 V N 0.655 120.593 119.914 0.040 0.000 3.023 54 V HA 0.261 4.391 4.120 0.016 0.000 0.294 54 V C -1.808 174.182 176.094 -0.173 0.000 1.324 54 V CA -0.687 61.542 62.300 -0.119 0.000 0.979 54 V CB 2.548 34.249 31.823 -0.202 0.000 1.093 54 V HN -0.253 nan 8.190 nan 0.000 0.434 55 V N 6.771 126.521 119.914 -0.274 0.000 2.448 55 V HA 0.568 4.697 4.120 0.016 0.000 0.295 55 V C -1.123 174.789 176.094 -0.304 0.000 1.025 55 V CA -0.594 61.556 62.300 -0.251 0.000 0.859 55 V CB 1.683 33.392 31.823 -0.190 0.000 0.988 55 V HN 0.803 nan 8.190 nan 0.000 0.431 56 Y N 2.529 122.808 120.300 -0.035 0.000 2.361 56 Y HA 0.723 5.282 4.550 0.016 0.000 0.332 56 Y C 0.626 176.484 175.900 -0.071 0.000 1.101 56 Y CA -0.094 58.007 58.100 0.002 0.000 1.137 56 Y CB 2.217 40.752 38.460 0.125 0.000 1.207 56 Y HN 0.656 nan 8.280 nan 0.000 0.463 57 T N 0.354 114.933 114.554 0.041 0.000 2.731 57 T HA 0.474 4.833 4.350 0.016 0.000 0.300 57 T C -0.436 174.187 174.700 -0.128 0.000 1.283 57 T CA -0.549 61.509 62.100 -0.070 0.000 1.005 57 T CB 0.613 69.415 68.868 -0.109 0.000 1.420 57 T HN 0.691 nan 8.240 nan 0.000 0.503 58 S N 0.047 115.667 115.700 -0.133 0.000 2.632 58 S HA 0.350 4.829 4.470 0.016 0.000 0.267 58 S C 1.309 175.816 174.600 -0.154 0.000 1.193 58 S CA 0.214 58.334 58.200 -0.133 0.000 1.003 58 S CB 0.317 63.531 63.200 0.023 0.000 1.073 58 S HN 1.184 nan 8.310 nan 0.000 0.553 59 V N -1.732 118.081 119.914 -0.167 0.000 3.444 59 V HA 0.452 4.581 4.120 0.016 0.000 0.308 59 V C -0.080 175.885 176.094 -0.215 0.000 1.371 59 V CA -0.248 61.936 62.300 -0.193 0.000 1.141 59 V CB -1.339 30.358 31.823 -0.210 0.000 1.037 59 V HN 0.583 nan 8.190 nan 0.000 0.433 60 L N 1.938 123.057 121.223 -0.173 0.000 2.275 60 L HA 0.439 4.788 4.340 0.016 0.000 0.288 60 L C 1.683 178.425 176.870 -0.214 0.000 1.046 60 L CA -0.574 54.165 54.840 -0.168 0.000 0.805 60 L CB 1.757 43.758 42.059 -0.096 0.000 1.193 60 L HN 0.260 nan 8.230 nan 0.000 0.426 61 K N 3.916 124.164 120.400 -0.254 0.000 2.113 61 K HA -0.231 4.099 4.320 0.016 0.000 0.208 61 K C 1.747 178.144 176.600 -0.339 0.000 1.047 61 K CA 1.820 57.915 56.287 -0.320 0.000 0.928 61 K CB -0.214 32.115 32.500 -0.285 0.000 0.716 61 K HN 0.673 nan 8.250 nan 0.000 0.446 62 R N 0.768 121.076 120.500 -0.321 0.000 2.120 62 R HA -0.022 4.328 4.340 0.016 0.000 0.234 62 R C 2.240 178.278 176.300 -0.438 0.000 1.123 62 R CA 1.252 57.109 56.100 -0.406 0.000 0.975 62 R CB -0.479 29.489 30.300 -0.553 0.000 0.866 62 R HN 0.272 nan 8.270 nan 0.000 0.446 63 A N 1.748 124.326 122.820 -0.402 0.000 1.874 63 A HA 0.068 4.397 4.320 0.016 0.000 0.214 63 A C 2.240 179.642 177.584 -0.303 0.000 1.189 63 A CA 0.787 52.613 52.037 -0.350 0.000 0.615 63 A CB -0.297 18.455 19.000 -0.413 0.000 0.830 63 A HN 0.254 nan 8.150 nan 0.000 0.443 64 I N -0.723 119.627 120.570 -0.366 0.000 2.163 64 I HA -0.313 3.866 4.170 0.016 0.000 0.243 64 I C 2.628 178.352 176.117 -0.655 0.000 1.085 64 I CA 1.279 62.274 61.300 -0.509 0.000 1.347 64 I CB -0.453 37.165 38.000 -0.636 0.000 1.044 64 I HN 0.494 nan 8.210 nan 0.000 0.408 65 C N 0.629 119.595 119.300 -0.557 0.000 2.435 65 C HA -0.144 4.325 4.460 0.016 0.000 0.279 65 C C 3.051 177.953 174.990 -0.145 0.000 1.321 65 C CA 1.733 60.521 59.018 -0.383 0.000 1.752 65 C CB -1.128 26.446 27.740 -0.277 0.000 1.959 65 C HN 0.505 nan 8.230 nan 0.000 0.500 66 T N 0.718 115.181 114.554 -0.152 0.000 2.708 66 T HA -0.094 4.266 4.350 0.016 0.000 0.266 66 T C 2.136 176.818 174.700 -0.031 0.000 1.037 66 T CA 1.720 63.779 62.100 -0.069 0.000 1.146 66 T CB -0.555 68.275 68.868 -0.064 0.000 0.865 66 T HN 0.676 nan 8.240 nan 0.000 0.435 67 A N 0.952 123.736 122.820 -0.060 0.000 1.892 67 A HA -0.151 4.179 4.320 0.016 0.000 0.218 67 A C 2.092 179.772 177.584 0.160 0.000 1.188 67 A CA 1.661 53.700 52.037 0.004 0.000 0.631 67 A CB -1.082 17.903 19.000 -0.025 0.000 0.822 67 A HN 0.582 nan 8.150 nan 0.000 0.447 68 W N 0.491 121.746 121.300 -0.075 0.000 2.355 68 W HA -0.100 4.570 4.660 0.017 0.000 0.309 68 W C 2.264 178.756 176.519 -0.044 0.000 1.206 68 W CA 0.926 58.235 57.345 -0.059 0.000 1.284 68 W CB -1.146 28.279 29.460 -0.058 0.000 1.145 68 W HN 0.389 nan 8.180 nan 0.000 0.502 69 N N 0.072 118.889 118.700 0.195 0.000 2.223 69 N HA -0.134 4.615 4.740 0.016 0.000 0.185 69 N C 1.724 177.270 175.510 0.060 0.000 1.016 69 N CA 1.700 54.807 53.050 0.096 0.000 0.863 69 N CB -0.574 37.947 38.487 0.055 0.000 0.983 69 N HN -0.006 nan 8.380 nan 0.000 0.429 70 V N 1.964 121.912 119.914 0.057 0.000 2.261 70 V HA -0.178 3.951 4.120 0.016 0.000 0.246 70 V C 2.459 178.597 176.094 0.074 0.000 1.047 70 V CA 1.242 63.573 62.300 0.052 0.000 1.015 70 V CB -0.460 31.384 31.823 0.034 0.000 0.642 70 V HN 0.224 nan 8.190 nan 0.000 0.446 71 L N -0.372 120.894 121.223 0.071 0.000 2.093 71 L HA -0.192 4.157 4.340 0.016 0.000 0.208 71 L C 2.577 179.471 176.870 0.039 0.000 1.085 71 L CA 1.770 56.645 54.840 0.058 0.000 0.755 71 L CB -0.611 41.459 42.059 0.018 0.000 0.904 71 L HN 0.312 nan 8.230 nan 0.000 0.435 72 K N -0.124 120.293 120.400 0.028 0.000 2.002 72 K HA -0.157 4.172 4.320 0.016 0.000 0.209 72 K C 2.040 178.655 176.600 0.026 0.000 1.048 72 K CA 1.925 58.220 56.287 0.013 0.000 0.930 72 K CB -0.047 32.458 32.500 0.010 0.000 0.714 72 K HN 0.189 nan 8.250 nan 0.000 0.438 73 T N 0.495 115.068 114.554 0.032 0.000 2.788 73 T HA -0.102 4.258 4.350 0.016 0.000 0.268 73 T C 1.680 176.405 174.700 0.043 0.000 1.044 73 T CA 1.338 63.455 62.100 0.028 0.000 1.139 73 T CB -0.149 68.728 68.868 0.014 0.000 0.867 73 T HN 0.369 nan 8.240 nan 0.000 0.454 74 A N 0.582 123.441 122.820 0.064 0.000 2.218 74 A HA 0.233 4.562 4.320 0.016 0.000 0.209 74 A C 0.884 178.516 177.584 0.080 0.000 1.168 74 A CA 0.545 52.633 52.037 0.086 0.000 0.804 74 A CB -0.203 18.876 19.000 0.131 0.000 0.834 74 A HN 0.395 nan 8.150 nan 0.000 0.482 75 D N -1.816 118.623 120.400 0.065 0.000 2.775 75 D HA -0.132 4.517 4.640 0.016 0.000 0.235 75 D C -0.255 176.109 176.300 0.106 0.000 1.120 75 D CA 0.701 54.742 54.000 0.068 0.000 0.708 75 D CB -1.638 39.197 40.800 0.058 0.000 1.084 75 D HN 0.424 nan 8.370 nan 0.000 0.434 76 L N 0.501 121.778 121.223 0.089 0.000 3.186 76 L HA 0.277 4.626 4.340 0.016 0.000 0.292 76 L C 1.794 178.623 176.870 -0.068 0.000 1.303 76 L CA -0.507 54.366 54.840 0.055 0.000 0.940 76 L CB 0.291 42.382 42.059 0.054 0.000 1.358 76 L HN 0.085 nan 8.230 nan 0.000 0.581 77 L N 0.218 121.448 121.223 0.012 0.000 2.275 77 L HA -0.154 4.195 4.340 0.016 0.000 0.215 77 L C 2.699 179.528 176.870 -0.067 0.000 1.119 77 L CA 0.894 55.702 54.840 -0.053 0.000 0.790 77 L CB -0.541 41.490 42.059 -0.046 0.000 0.919 77 L HN 0.652 nan 8.230 nan 0.000 0.443 78 H N -0.744 118.307 119.070 -0.031 0.000 2.545 78 H HA 0.047 4.612 4.556 0.016 0.000 0.282 78 H C 0.740 176.057 175.328 -0.018 0.000 1.020 78 H CA 0.120 56.151 56.048 -0.028 0.000 1.243 78 H CB -0.870 28.882 29.762 -0.016 0.000 1.377 78 H HN 0.112 nan 8.280 nan 0.000 0.581 79 V N 5.092 124.683 119.914 -0.538 0.000 2.585 79 V HA 0.072 4.201 4.120 0.016 0.000 0.296 79 V C -1.716 174.283 176.094 -0.159 0.000 1.035 79 V CA -1.139 60.951 62.300 -0.351 0.000 1.084 79 V CB 1.037 32.693 31.823 -0.279 0.000 0.953 79 V HN 0.311 nan 8.190 nan 0.000 0.483 80 P HA 0.181 nan 4.420 nan 0.000 0.271 80 P C -0.778 176.445 177.300 -0.129 0.000 1.216 80 P CA -0.014 63.028 63.100 -0.096 0.000 0.771 80 P CB 0.737 32.387 31.700 -0.083 0.000 0.864 81 V N 4.203 124.063 119.914 -0.090 0.000 2.384 81 V HA 0.252 4.381 4.120 0.016 0.000 0.287 81 V C 0.212 176.255 176.094 -0.086 0.000 1.020 81 V CA -0.651 61.600 62.300 -0.080 0.000 0.850 81 V CB 1.971 33.823 31.823 0.049 0.000 0.987 81 V HN 0.248 nan 8.190 nan 0.000 0.436 82 V N 5.606 125.426 119.914 -0.157 0.000 2.417 82 V HA 0.482 4.611 4.120 0.016 0.000 0.291 82 V C -0.096 176.007 176.094 0.015 0.000 1.024 82 V CA -0.896 61.366 62.300 -0.063 0.000 0.861 82 V CB 1.683 33.466 31.823 -0.067 0.000 0.985 82 V HN 0.828 nan 8.190 nan 0.000 0.436 83 K N 2.529 122.926 120.400 -0.005 0.000 2.274 83 K HA 0.708 5.037 4.320 0.016 0.000 0.262 83 K C -0.521 176.019 176.600 -0.099 0.000 0.961 83 K CA -0.429 55.821 56.287 -0.063 0.000 0.833 83 K CB 2.113 34.569 32.500 -0.074 0.000 1.102 83 K HN 0.682 nan 8.250 nan 0.000 0.436 84 T N 1.722 116.140 114.554 -0.226 0.000 2.952 84 T HA 0.195 4.554 4.350 0.016 0.000 0.305 84 T C 0.514 175.010 174.700 -0.340 0.000 1.064 84 T CA -0.842 61.047 62.100 -0.351 0.000 1.008 84 T CB 0.498 68.851 68.868 -0.859 0.000 1.078 84 T HN 0.792 nan 8.240 nan 0.000 0.459 85 W N 5.156 126.325 121.300 -0.218 0.000 2.421 85 W HA -0.029 4.639 4.660 0.014 0.000 0.270 85 W C 1.111 177.482 176.519 -0.246 0.000 1.233 85 W CA 0.227 57.435 57.345 -0.229 0.000 1.226 85 W CB -0.577 28.863 29.460 -0.034 0.000 1.121 85 W HN 0.681 nan 8.180 nan 0.000 0.579 86 R N 0.942 120.718 120.500 -1.207 0.000 2.193 86 R HA -0.024 4.325 4.340 0.016 0.000 0.229 86 R C 1.974 177.945 176.300 -0.548 0.000 1.110 86 R CA 1.061 56.514 56.100 -1.078 0.000 0.988 86 R CB -0.320 29.337 30.300 -1.072 0.000 0.871 86 R HN 0.297 nan 8.270 nan 0.000 0.458 87 L N 0.757 121.680 121.223 -0.500 0.000 2.628 87 L HA 0.103 4.452 4.340 0.016 0.000 0.229 87 L C -0.119 176.677 176.870 -0.123 0.000 1.137 87 L CA -0.454 54.223 54.840 -0.272 0.000 0.909 87 L CB -0.134 41.759 42.059 -0.278 0.000 1.137 87 L HN 0.028 nan 8.230 nan 0.000 0.470 88 N N 1.266 119.826 118.700 -0.232 0.000 2.374 88 N HA -0.043 4.706 4.740 0.016 0.000 0.241 88 N C 0.320 175.660 175.510 -0.284 0.000 1.262 88 N CA 0.128 52.947 53.050 -0.385 0.000 0.880 88 N CB 0.364 38.304 38.487 -0.911 0.000 1.105 88 N HN 0.040 nan 8.380 nan 0.000 0.438 89 E N 0.911 120.726 120.200 -0.642 0.000 2.459 89 E HA -0.115 4.245 4.350 0.016 0.000 0.264 89 E C -0.080 176.578 176.600 0.097 0.000 1.055 89 E CA -0.030 56.172 56.400 -0.330 0.000 0.957 89 E CB 0.481 29.909 29.700 -0.454 0.000 0.952 89 E HN 0.266 nan 8.360 nan 0.000 0.448 90 R N 3.046 123.626 120.500 0.132 0.000 2.538 90 R HA -0.081 4.268 4.340 0.016 0.000 0.282 90 R C -0.142 176.301 176.300 0.239 0.000 1.009 90 R CA -0.044 56.170 56.100 0.190 0.000 1.063 90 R CB 0.109 30.469 30.300 0.101 0.000 0.945 90 R HN 0.640 nan 8.270 nan 0.000 0.414 91 H N 4.062 123.191 119.070 0.099 0.000 2.803 91 H HA 0.017 4.581 4.556 0.014 0.000 0.330 91 H C -0.017 175.249 175.328 -0.103 0.000 1.057 91 H CA 0.203 56.173 56.048 -0.130 0.000 1.458 91 H CB 0.799 30.212 29.762 -0.583 0.000 1.470 91 H HN 0.650 nan 8.280 nan 0.000 0.560 92 C N 4.956 124.085 119.300 -0.285 0.000 2.688 92 C HA 0.241 4.711 4.460 0.016 0.000 0.297 92 C C 1.655 176.520 174.990 -0.209 0.000 1.308 92 C CA 0.226 59.130 59.018 -0.192 0.000 1.726 92 C CB -1.424 26.240 27.740 -0.126 0.000 1.982 92 C HN 1.098 nan 8.230 nan 0.000 0.604 93 G N 2.285 111.083 108.800 -0.004 0.000 2.614 93 G HA2 -0.375 3.594 3.960 0.016 0.000 0.303 93 G HA3 -0.375 3.594 3.960 0.016 0.000 0.303 93 G C 1.231 176.114 174.900 -0.028 0.000 1.270 93 G CA 0.860 45.983 45.100 0.037 0.000 0.988 93 G HN 0.926 nan 8.290 nan 0.000 0.551 94 S N 0.215 115.852 115.700 -0.104 0.000 2.603 94 S HA 0.228 4.708 4.470 0.016 0.000 0.229 94 S C 2.307 176.869 174.600 -0.065 0.000 0.972 94 S CA 1.402 59.570 58.200 -0.053 0.000 0.935 94 S CB -0.103 63.066 63.200 -0.051 0.000 0.769 94 S HN 0.668 nan 8.310 nan 0.000 0.536 95 L N 0.318 121.432 121.223 -0.182 0.000 2.240 95 L HA 0.057 4.407 4.340 0.016 0.000 0.211 95 L C 1.141 178.018 176.870 0.012 0.000 1.106 95 L CA 0.410 55.133 54.840 -0.195 0.000 0.793 95 L CB -0.703 40.966 42.059 -0.650 0.000 0.927 95 L HN 0.362 nan 8.230 nan 0.000 0.446 96 Q N 0.658 120.471 119.800 0.022 0.000 2.269 96 Q HA 0.078 4.427 4.340 0.016 0.000 0.300 96 Q C 1.194 177.329 176.000 0.224 0.000 1.070 96 Q CA 0.875 56.769 55.803 0.152 0.000 0.957 96 Q CB 0.306 29.080 28.738 0.060 0.000 1.131 96 Q HN 0.456 nan 8.270 nan 0.000 0.377 97 G N 2.230 111.210 108.800 0.299 0.000 2.234 97 G HA2 -0.267 3.702 3.960 0.016 0.000 0.235 97 G HA3 -0.267 3.702 3.960 0.016 0.000 0.235 97 G C 0.086 174.929 174.900 -0.095 0.000 0.997 97 G CA -0.385 44.765 45.100 0.084 0.000 0.623 97 G HN 0.481 nan 8.290 nan 0.000 0.514 98 L N 1.420 122.687 121.223 0.073 0.000 2.326 98 L HA 0.343 4.692 4.340 0.016 0.000 0.278 98 L C 0.852 177.764 176.870 0.069 0.000 1.092 98 L CA -0.926 53.968 54.840 0.090 0.000 0.810 98 L CB 0.890 43.063 42.059 0.190 0.000 1.153 98 L HN 0.240 nan 8.230 nan 0.000 0.439 99 N N 2.491 121.178 118.700 -0.022 0.000 2.412 99 N HA -0.073 4.676 4.740 0.016 0.000 0.258 99 N C 0.682 176.194 175.510 0.004 0.000 1.236 99 N CA 0.474 53.481 53.050 -0.071 0.000 0.882 99 N CB 0.904 39.352 38.487 -0.064 0.000 1.066 99 N HN 0.543 nan 8.380 nan 0.000 0.465 100 K N 1.518 121.826 120.400 -0.154 0.000 2.211 100 K HA -0.047 4.283 4.320 0.016 0.000 0.203 100 K C 1.667 178.288 176.600 0.035 0.000 1.050 100 K CA 1.081 57.263 56.287 -0.175 0.000 0.945 100 K CB 0.195 32.420 32.500 -0.458 0.000 0.732 100 K HN 0.467 nan 8.250 nan 0.000 0.451 101 S N 1.309 117.013 115.700 0.006 0.000 2.371 101 S HA -0.142 4.337 4.470 0.016 0.000 0.221 101 S C 1.895 176.533 174.600 0.062 0.000 1.036 101 S CA 1.178 59.396 58.200 0.030 0.000 0.965 101 S CB -0.142 63.057 63.200 -0.002 0.000 0.845 101 S HN 0.486 nan 8.310 nan 0.000 0.475 102 E N 1.487 121.720 120.200 0.055 0.000 2.118 102 E HA -0.179 4.181 4.350 0.016 0.000 0.195 102 E C 1.530 178.194 176.600 0.107 0.000 0.992 102 E CA 1.704 58.139 56.400 0.058 0.000 0.804 102 E CB -0.748 28.974 29.700 0.037 0.000 0.741 102 E HN 0.354 nan 8.360 nan 0.000 0.458 103 T N 0.950 115.623 114.554 0.199 0.000 2.777 103 T HA -0.028 4.332 4.350 0.016 0.000 0.266 103 T C 1.986 176.878 174.700 0.320 0.000 1.040 103 T CA 1.406 63.708 62.100 0.336 0.000 1.141 103 T CB -0.251 68.920 68.868 0.505 0.000 0.868 103 T HN 0.422 nan 8.240 nan 0.000 0.444 104 A N 1.143 124.104 122.820 0.234 0.000 2.121 104 A HA 0.011 4.340 4.320 0.016 0.000 0.218 104 A C 2.140 179.789 177.584 0.107 0.000 1.154 104 A CA 1.085 53.223 52.037 0.168 0.000 0.679 104 A CB -0.249 18.825 19.000 0.124 0.000 0.795 104 A HN 0.417 nan 8.150 nan 0.000 0.458 105 K N -0.998 119.452 120.400 0.084 0.000 2.354 105 K HA 0.088 4.417 4.320 0.016 0.000 0.194 105 K C 1.894 178.503 176.600 0.015 0.000 1.045 105 K CA 0.530 56.842 56.287 0.041 0.000 1.026 105 K CB 0.231 32.746 32.500 0.024 0.000 0.866 105 K HN 0.440 nan 8.250 nan 0.000 0.530 106 K N 0.245 120.650 120.400 0.009 0.000 2.005 106 K HA -0.066 4.264 4.320 0.016 0.000 0.206 106 K C 1.316 177.832 176.600 -0.141 0.000 1.044 106 K CA 1.285 57.505 56.287 -0.113 0.000 0.942 106 K CB 0.027 32.399 32.500 -0.212 0.000 0.727 106 K HN 0.011 nan 8.250 nan 0.000 0.439 107 Y N 0.049 120.389 120.300 0.066 0.000 2.517 107 Y HA 0.226 4.788 4.550 0.019 0.000 0.281 107 Y C 0.800 176.683 175.900 -0.030 0.000 1.125 107 Y CA 0.628 58.751 58.100 0.039 0.000 1.283 107 Y CB 0.629 39.141 38.460 0.088 0.000 1.042 107 Y HN 0.388 nan 8.280 nan 0.000 0.547 108 G N 0.620 109.493 108.800 0.122 0.000 2.719 108 G HA2 -0.203 3.767 3.960 0.016 0.000 0.686 108 G HA3 -0.203 3.767 3.960 0.016 0.000 0.686 108 G C 0.162 175.080 174.900 0.030 0.000 1.201 108 G CA -0.303 44.826 45.100 0.048 0.000 0.768 108 G HN 0.312 nan 8.290 nan 0.000 0.629 109 E N 0.067 120.278 120.200 0.019 0.000 2.268 109 E HA -0.098 4.261 4.350 0.016 0.000 0.195 109 E C 2.061 178.644 176.600 -0.029 0.000 0.995 109 E CA 1.186 57.595 56.400 0.015 0.000 0.836 109 E CB 0.219 29.930 29.700 0.018 0.000 0.763 109 E HN 0.703 nan 8.360 nan 0.000 0.491 110 E N 0.766 120.931 120.200 -0.058 0.000 2.046 110 E HA -0.239 4.120 4.350 0.016 0.000 0.190 110 E C 2.132 178.620 176.600 -0.186 0.000 0.982 110 E CA 0.945 57.290 56.400 -0.092 0.000 0.800 110 E CB 0.155 29.808 29.700 -0.077 0.000 0.756 110 E HN 0.001 nan 8.360 nan 0.000 0.449 111 Q N 0.236 119.875 119.800 -0.269 0.000 2.123 111 Q HA -0.082 4.267 4.340 0.016 0.000 0.199 111 Q C 2.011 177.526 176.000 -0.810 0.000 0.966 111 Q CA 1.383 56.837 55.803 -0.581 0.000 0.845 111 Q CB -0.152 28.228 28.738 -0.597 0.000 0.907 111 Q HN 0.208 nan 8.270 nan 0.000 0.439 112 V N 0.840 120.513 119.914 -0.402 0.000 2.407 112 V HA -0.231 3.899 4.120 0.016 0.000 0.248 112 V C 2.322 178.401 176.094 -0.025 0.000 1.055 112 V CA 2.065 64.293 62.300 -0.120 0.000 1.049 112 V CB -0.565 31.331 31.823 0.122 0.000 0.662 112 V HN 0.399 nan 8.190 nan 0.000 0.455 113 K N -0.021 120.343 120.400 -0.061 0.000 2.097 113 K HA -0.121 4.209 4.320 0.016 0.000 0.205 113 K C 2.064 178.650 176.600 -0.023 0.000 1.050 113 K CA 1.436 57.719 56.287 -0.006 0.000 0.938 113 K CB -0.203 32.288 32.500 -0.016 0.000 0.718 113 K HN 0.416 nan 8.250 nan 0.000 0.442 114 I N -0.063 120.425 120.570 -0.136 0.000 2.208 114 I HA -0.285 3.895 4.170 0.016 0.000 0.245 114 I C 1.838 177.967 176.117 0.020 0.000 1.097 114 I CA 1.002 62.232 61.300 -0.117 0.000 1.363 114 I CB -0.270 37.574 38.000 -0.260 0.000 1.051 114 I HN 0.336 nan 8.210 nan 0.000 0.413 115 W N 1.220 122.494 121.300 -0.044 0.000 2.425 115 W HA -0.041 4.629 4.660 0.017 0.000 0.277 115 W C 2.637 179.136 176.519 -0.034 0.000 1.231 115 W CA 0.730 58.031 57.345 -0.073 0.000 1.248 115 W CB -0.772 28.591 29.460 -0.161 0.000 1.117 115 W HN 0.169 nan 8.180 nan 0.000 0.568 116 R N -0.479 120.149 120.500 0.215 0.000 2.105 116 R HA 0.080 4.429 4.340 0.016 0.000 0.214 116 R C 2.206 178.586 176.300 0.133 0.000 1.091 116 R CA 0.634 56.841 56.100 0.179 0.000 1.007 116 R CB -0.222 30.201 30.300 0.204 0.000 0.912 116 R HN 0.015 nan 8.270 nan 0.000 0.450 117 R N 0.685 121.251 120.500 0.110 0.000 2.237 117 R HA 0.108 4.458 4.340 0.016 0.000 0.195 117 R C 0.951 177.312 176.300 0.102 0.000 0.956 117 R CA 0.338 56.494 56.100 0.093 0.000 1.029 117 R CB 0.364 30.705 30.300 0.068 0.000 0.972 117 R HN 0.131 nan 8.270 nan 0.000 0.493 118 S N -0.644 115.119 115.700 0.105 0.000 2.596 118 S HA -0.049 4.430 4.470 0.016 0.000 0.260 118 S C 0.702 175.400 174.600 0.163 0.000 1.336 118 S CA -0.450 57.824 58.200 0.123 0.000 0.993 118 S CB 0.651 63.916 63.200 0.108 0.000 0.923 118 S HN 0.255 nan 8.310 nan 0.000 0.567 119 Y N 1.022 121.350 120.300 0.047 0.000 2.389 119 Y HA 0.119 4.673 4.550 0.006 0.000 0.292 119 Y C 1.205 177.133 175.900 0.046 0.000 1.117 119 Y CA 1.520 59.645 58.100 0.042 0.000 1.195 119 Y CB 0.101 38.581 38.460 0.033 0.000 1.076 119 Y HN 0.854 nan 8.280 nan 0.000 0.548 120 D N -1.144 119.295 120.400 0.065 0.000 2.527 120 D HA 0.164 4.813 4.640 0.016 0.000 0.224 120 D C -0.409 175.908 176.300 0.028 0.000 1.217 120 D CA 0.174 54.172 54.000 -0.002 0.000 0.819 120 D CB -0.702 40.160 40.800 0.103 0.000 1.061 120 D HN 0.241 nan 8.370 nan 0.000 0.515 121 I N 2.349 122.958 120.570 0.065 0.000 2.359 121 I HA 0.329 4.508 4.170 0.016 0.000 0.284 121 I C -2.435 173.760 176.117 0.131 0.000 1.018 121 I CA -1.980 59.386 61.300 0.111 0.000 1.173 121 I CB 1.768 39.859 38.000 0.153 0.000 1.326 121 I HN -0.224 nan 8.210 nan 0.000 0.462 122 P HA 0.406 nan 4.420 nan 0.000 0.281 122 P C -2.702 174.368 177.300 -0.383 0.000 1.264 122 P CA -1.920 61.116 63.100 -0.106 0.000 0.824 122 P CB 0.479 32.108 31.700 -0.119 0.000 1.092 123 P HA 0.295 nan 4.420 nan 0.000 0.275 123 P C -2.538 174.240 177.300 -0.869 0.000 1.266 123 P CA -1.815 60.428 63.100 -1.429 0.000 0.793 123 P CB -1.409 29.648 31.700 -1.070 0.000 1.074 124 P HA 0.147 nan 4.420 nan 0.000 0.269 124 P C -0.195 176.940 177.300 -0.275 0.000 1.209 124 P CA 0.195 63.033 63.100 -0.437 0.000 0.776 124 P CB 0.237 31.735 31.700 -0.337 0.000 0.876 125 K N 1.651 121.944 120.400 -0.178 0.000 2.319 125 K HA 0.223 4.553 4.320 0.016 0.000 0.265 125 K C 0.229 176.793 176.600 -0.059 0.000 1.000 125 K CA -0.414 55.810 56.287 -0.106 0.000 0.943 125 K CB 0.096 32.504 32.500 -0.153 0.000 0.950 125 K HN 0.378 nan 8.250 nan 0.000 0.485 126 L N 1.946 123.197 121.223 0.046 0.000 2.418 126 L HA 0.115 4.464 4.340 0.016 0.000 0.265 126 L C 0.400 177.271 176.870 0.001 0.000 1.143 126 L CA -0.401 54.492 54.840 0.090 0.000 0.809 126 L CB 0.475 42.670 42.059 0.226 0.000 1.124 126 L HN 0.570 nan 8.230 nan 0.000 0.456 127 D N 1.020 121.389 120.400 -0.050 0.000 2.329 127 D HA 0.046 4.695 4.640 0.016 0.000 0.246 127 D C 0.708 176.914 176.300 -0.157 0.000 1.111 127 D CA -0.348 53.544 54.000 -0.180 0.000 0.941 127 D CB 1.319 42.039 40.800 -0.134 0.000 1.169 127 D HN 0.520 nan 8.370 nan 0.000 0.441 128 K N 0.276 120.441 120.400 -0.391 0.000 2.288 128 K HA -0.119 4.210 4.320 0.016 0.000 0.201 128 K C 0.734 177.159 176.600 -0.291 0.000 1.048 128 K CA 1.137 56.909 56.287 -0.858 0.000 0.956 128 K CB 0.072 31.826 32.500 -1.244 0.000 0.746 128 K HN 0.154 nan 8.250 nan 0.000 0.461 129 E N 1.600 121.757 120.200 -0.072 0.000 2.427 129 E HA -0.007 4.352 4.350 0.016 0.000 0.196 129 E C -0.082 176.630 176.600 0.186 0.000 1.028 129 E CA 0.246 56.714 56.400 0.113 0.000 0.864 129 E CB 0.010 29.718 29.700 0.013 0.000 0.813 129 E HN 0.297 nan 8.360 nan 0.000 0.514 130 D N 0.441 120.953 120.400 0.185 0.000 2.424 130 D HA -0.016 4.633 4.640 0.016 0.000 0.244 130 D C 0.563 177.053 176.300 0.316 0.000 1.134 130 D CA 0.016 54.134 54.000 0.197 0.000 0.881 130 D CB 0.684 41.590 40.800 0.177 0.000 1.191 130 D HN -0.056 nan 8.370 nan 0.000 0.445 131 N N 2.878 121.686 118.700 0.181 0.000 2.364 131 N HA -0.114 4.636 4.740 0.016 0.000 0.183 131 N C 1.254 176.914 175.510 0.251 0.000 1.022 131 N CA 0.677 53.816 53.050 0.148 0.000 0.883 131 N CB 0.016 38.539 38.487 0.061 0.000 0.965 131 N HN 0.454 nan 8.380 nan 0.000 0.438 132 R N -1.042 119.612 120.500 0.258 0.000 2.299 132 R HA 0.007 4.357 4.340 0.016 0.000 0.197 132 R C 0.064 176.540 176.300 0.293 0.000 0.971 132 R CA -0.327 55.919 56.100 0.244 0.000 1.030 132 R CB -0.043 30.380 30.300 0.205 0.000 0.932 132 R HN 0.197 nan 8.270 nan 0.000 0.477 133 W N 3.339 124.734 121.300 0.158 0.000 2.397 133 W HA 0.085 4.753 4.660 0.014 0.000 0.327 133 W C -2.015 174.470 176.519 -0.058 0.000 1.421 133 W CA -2.378 54.969 57.345 0.003 0.000 1.288 133 W CB 0.754 30.192 29.460 -0.036 0.000 1.312 133 W HN -0.094 nan 8.180 nan 0.000 0.559 134 P HA -0.157 nan 4.420 nan 0.000 0.218 134 P C 1.703 178.469 177.300 -0.890 0.000 1.146 134 P CA 2.474 65.200 63.100 -0.624 0.000 0.813 134 P CB -0.031 31.172 31.700 -0.829 0.000 0.778 135 G N -0.869 106.722 108.800 -2.015 0.000 2.462 135 G HA2 -0.245 3.724 3.960 0.016 0.000 0.220 135 G HA3 -0.245 3.724 3.960 0.016 0.000 0.220 135 G C 1.298 175.648 174.900 -0.916 0.000 1.121 135 G CA 0.627 44.526 45.100 -2.001 0.000 0.758 135 G HN 0.359 nan 8.290 nan 0.000 0.559 136 H N -0.312 118.528 119.070 -0.383 0.000 2.529 136 H HA 0.050 4.615 4.556 0.016 0.000 0.277 136 H C 0.684 175.992 175.328 -0.033 0.000 0.999 136 H CA 0.272 56.300 56.048 -0.033 0.000 1.256 136 H CB 0.120 29.951 29.762 0.115 0.000 1.402 136 H HN 0.236 nan 8.280 nan 0.000 0.566 137 N N 1.578 120.310 118.700 0.052 0.000 2.444 137 N HA -0.019 4.731 4.740 0.016 0.000 0.271 137 N C 1.550 177.067 175.510 0.012 0.000 1.069 137 N CA -0.002 53.096 53.050 0.080 0.000 0.965 137 N CB 1.701 40.299 38.487 0.186 0.000 1.092 137 N HN -0.020 nan 8.380 nan 0.000 0.476 138 V N 2.465 122.360 119.914 -0.032 0.000 2.594 138 V HA -0.159 3.970 4.120 0.016 0.000 0.253 138 V C 2.044 178.049 176.094 -0.148 0.000 1.069 138 V CA 1.239 63.500 62.300 -0.065 0.000 1.082 138 V CB -0.848 30.946 31.823 -0.049 0.000 0.680 138 V HN 0.427 nan 8.190 nan 0.000 0.469 139 V N 0.077 119.835 119.914 -0.260 0.000 2.363 139 V HA -0.301 3.828 4.120 0.016 0.000 0.254 139 V C 2.137 177.871 176.094 -0.601 0.000 1.074 139 V CA 2.568 64.568 62.300 -0.500 0.000 1.069 139 V CB -1.108 30.258 31.823 -0.762 0.000 0.659 139 V HN 0.731 nan 8.190 nan 0.000 0.455 140 Y N 0.078 120.305 120.300 -0.122 0.000 2.625 140 Y HA 0.190 4.749 4.550 0.017 0.000 0.285 140 Y C 1.902 177.699 175.900 -0.172 0.000 1.168 140 Y CA -0.272 57.725 58.100 -0.172 0.000 1.250 140 Y CB -0.634 37.681 38.460 -0.243 0.000 1.130 140 Y HN 0.359 nan 8.280 nan 0.000 0.526 141 K N -0.149 120.222 120.400 -0.049 0.000 2.147 141 K HA -0.161 4.168 4.320 0.016 0.000 0.205 141 K C 0.668 177.248 176.600 -0.034 0.000 1.049 141 K CA 2.144 58.405 56.287 -0.043 0.000 0.936 141 K CB -0.331 32.146 32.500 -0.038 0.000 0.722 141 K HN 0.306 nan 8.250 nan 0.000 0.446 142 N N 0.527 119.212 118.700 -0.026 0.000 2.412 142 N HA 0.047 4.796 4.740 0.016 0.000 0.184 142 N C -0.781 174.726 175.510 -0.005 0.000 1.101 142 N CA -0.163 52.883 53.050 -0.007 0.000 0.881 142 N CB 0.624 39.117 38.487 0.009 0.000 0.969 142 N HN -0.070 nan 8.380 nan 0.000 0.459 143 V N 2.359 122.249 119.914 -0.039 0.000 2.546 143 V HA 0.237 4.367 4.120 0.016 0.000 0.284 143 V C -2.110 173.908 176.094 -0.128 0.000 1.050 143 V CA -1.949 60.292 62.300 -0.098 0.000 0.981 143 V CB 1.078 32.738 31.823 -0.273 0.000 0.990 143 V HN -0.050 nan 8.190 nan 0.000 0.474 144 P HA 0.122 nan 4.420 nan 0.000 0.264 144 P C 0.402 177.604 177.300 -0.162 0.000 1.193 144 P CA -0.179 62.869 63.100 -0.087 0.000 0.763 144 P CB 0.466 32.143 31.700 -0.039 0.000 0.810 145 K N 2.480 122.806 120.400 -0.123 0.000 2.211 145 K HA -0.096 4.233 4.320 0.016 0.000 0.203 145 K C 1.039 177.564 176.600 -0.125 0.000 1.050 145 K CA 1.296 57.481 56.287 -0.169 0.000 0.945 145 K CB -0.509 31.967 32.500 -0.040 0.000 0.732 145 K HN 0.595 nan 8.250 nan 0.000 0.451 146 D N 0.181 120.547 120.400 -0.056 0.000 2.363 146 D HA -0.018 4.632 4.640 0.016 0.000 0.226 146 D C 1.287 177.521 176.300 -0.110 0.000 1.020 146 D CA 0.409 54.384 54.000 -0.041 0.000 0.892 146 D CB 0.007 40.818 40.800 0.020 0.000 0.900 146 D HN 0.022 nan 8.370 nan 0.000 0.531 147 A N 0.305 123.012 122.820 -0.188 0.000 2.123 147 A HA 0.174 4.504 4.320 0.016 0.000 0.214 147 A C 1.282 178.615 177.584 -0.417 0.000 1.152 147 A CA -0.018 51.880 52.037 -0.230 0.000 0.728 147 A CB -0.275 18.569 19.000 -0.259 0.000 0.814 147 A HN 0.234 nan 8.150 nan 0.000 0.464 148 L N 1.429 122.331 121.223 -0.535 0.000 2.375 148 L HA 0.328 4.677 4.340 0.016 0.000 0.271 148 L C -2.120 174.310 176.870 -0.734 0.000 1.107 148 L CA -2.054 52.352 54.840 -0.723 0.000 0.806 148 L CB 0.829 42.370 42.059 -0.863 0.000 1.146 148 L HN 0.106 nan 8.230 nan 0.000 0.447 149 P HA 0.181 nan 4.420 nan 0.000 0.282 149 P C -0.216 176.478 177.300 -1.009 0.000 1.249 149 P CA -0.328 62.283 63.100 -0.816 0.000 0.806 149 P CB 0.853 32.069 31.700 -0.807 0.000 0.984 150 F N -0.307 119.376 119.950 -0.445 0.000 2.619 150 F HA 0.178 4.713 4.527 0.014 0.000 0.293 150 F C 1.572 177.127 175.800 -0.409 0.000 1.119 150 F CA 0.701 58.483 58.000 -0.362 0.000 1.445 150 F CB 0.274 39.147 39.000 -0.212 0.000 1.119 150 F HN 0.296 nan 8.300 nan 0.000 0.573 151 T N -0.814 113.593 114.554 -0.245 0.000 2.775 151 T HA 0.379 4.738 4.350 0.016 0.000 0.320 151 T C -1.832 172.790 174.700 -0.129 0.000 1.597 151 T CA -0.630 61.408 62.100 -0.103 0.000 1.022 151 T CB 1.488 70.296 68.868 -0.099 0.000 1.485 151 T HN 0.029 nan 8.240 nan 0.000 0.494 152 E N 0.820 120.984 120.200 -0.060 0.000 2.331 152 E HA 0.530 4.889 4.350 0.016 0.000 0.275 152 E C -0.615 175.949 176.600 -0.061 0.000 0.895 152 E CA -0.963 55.404 56.400 -0.055 0.000 0.753 152 E CB 1.755 31.452 29.700 -0.004 0.000 1.216 152 E HN 0.929 nan 8.360 nan 0.000 0.434 153 C N 0.883 120.138 119.300 -0.075 0.000 2.325 153 C HA 0.442 4.912 4.460 0.016 0.000 0.370 153 C C 1.752 176.664 174.990 -0.130 0.000 1.217 153 C CA -0.793 58.172 59.018 -0.089 0.000 2.254 153 C CB 0.074 27.753 27.740 -0.101 0.000 2.282 153 C HN 0.943 nan 8.230 nan 0.000 0.564 154 L N 1.349 122.468 121.223 -0.174 0.000 2.079 154 L HA -0.083 4.266 4.340 0.016 0.000 0.210 154 L C 2.608 179.251 176.870 -0.379 0.000 1.081 154 L CA 2.039 56.757 54.840 -0.203 0.000 0.752 154 L CB -1.138 40.846 42.059 -0.124 0.000 0.896 154 L HN 0.952 nan 8.230 nan 0.000 0.433 155 K N -0.686 119.281 120.400 -0.722 0.000 2.063 155 K HA -0.215 4.115 4.320 0.016 0.000 0.208 155 K C 1.735 178.209 176.600 -0.210 0.000 1.048 155 K CA 1.839 57.741 56.287 -0.642 0.000 0.928 155 K CB -0.173 31.974 32.500 -0.589 0.000 0.713 155 K HN 0.418 nan 8.250 nan 0.000 0.442 156 D N -0.011 120.300 120.400 -0.149 0.000 2.104 156 D HA -0.140 4.509 4.640 0.016 0.000 0.194 156 D C 1.865 178.158 176.300 -0.012 0.000 0.994 156 D CA 1.678 55.647 54.000 -0.052 0.000 0.830 156 D CB -0.557 40.218 40.800 -0.041 0.000 0.959 156 D HN 0.283 nan 8.370 nan 0.000 0.452 157 T N 0.994 115.539 114.554 -0.016 0.000 2.684 157 T HA -0.112 4.247 4.350 0.016 0.000 0.267 157 T C 2.296 176.997 174.700 0.000 0.000 1.036 157 T CA 0.870 62.984 62.100 0.024 0.000 1.148 157 T CB -0.442 68.446 68.868 0.032 0.000 0.863 157 T HN -0.025 nan 8.240 nan 0.000 0.436 158 V N 1.504 121.407 119.914 -0.018 0.000 2.392 158 V HA -0.185 3.945 4.120 0.016 0.000 0.249 158 V C 2.434 178.527 176.094 -0.002 0.000 1.059 158 V CA 1.732 64.031 62.300 -0.001 0.000 1.051 158 V CB -0.578 31.279 31.823 0.058 0.000 0.658 158 V HN 0.569 nan 8.190 nan 0.000 0.455 159 E N -0.074 120.132 120.200 0.011 0.000 2.208 159 E HA -0.186 4.174 4.350 0.016 0.000 0.193 159 E C 2.329 178.947 176.600 0.030 0.000 0.988 159 E CA 0.956 57.374 56.400 0.030 0.000 0.828 159 E CB -0.066 29.660 29.700 0.043 0.000 0.763 159 E HN 0.707 nan 8.360 nan 0.000 0.478 160 R N -0.020 120.493 120.500 0.022 0.000 2.173 160 R HA 0.053 4.402 4.340 0.016 0.000 0.208 160 R C 1.871 178.115 176.300 -0.093 0.000 1.035 160 R CA 0.455 56.554 56.100 -0.000 0.000 1.004 160 R CB -0.208 30.131 30.300 0.066 0.000 0.917 160 R HN -0.077 nan 8.270 nan 0.000 0.462 161 V N 1.555 121.424 119.914 -0.075 0.000 2.548 161 V HA -0.152 3.977 4.120 0.016 0.000 0.249 161 V C 2.206 178.275 176.094 -0.041 0.000 1.055 161 V CA 1.236 63.487 62.300 -0.082 0.000 1.065 161 V CB -0.361 31.414 31.823 -0.079 0.000 0.681 161 V HN 0.279 nan 8.190 nan 0.000 0.462 162 L N 1.144 122.322 121.223 -0.075 0.000 2.046 162 L HA -0.050 4.299 4.340 0.016 0.000 0.208 162 L C -0.233 176.583 176.870 -0.091 0.000 1.077 162 L CA 2.404 57.143 54.840 -0.169 0.000 0.747 162 L CB -1.520 40.444 42.059 -0.160 0.000 0.896 162 L HN 0.266 nan 8.230 nan 0.000 0.432 163 P HA -0.147 nan 4.420 nan 0.000 0.221 163 P C 1.499 178.845 177.300 0.077 0.000 1.150 163 P CA 1.228 64.392 63.100 0.107 0.000 0.800 163 P CB -0.148 31.618 31.700 0.109 0.000 0.787 164 F N -0.922 118.990 119.950 -0.063 0.000 2.206 164 F HA -0.080 4.456 4.527 0.015 0.000 0.298 164 F C 2.247 177.989 175.800 -0.098 0.000 1.090 164 F CA 1.049 59.015 58.000 -0.058 0.000 1.323 164 F CB -0.593 38.309 39.000 -0.162 0.000 1.028 164 F HN -0.028 nan 8.300 nan 0.000 0.492 165 W N 0.198 121.382 121.300 -0.193 0.000 2.333 165 W HA -0.312 4.360 4.660 0.020 0.000 0.316 165 W C 1.668 177.996 176.519 -0.319 0.000 1.215 165 W CA 1.723 58.864 57.345 -0.341 0.000 1.278 165 W CB -0.947 28.206 29.460 -0.511 0.000 1.154 165 W HN 0.040 nan 8.180 nan 0.000 0.486 166 F N 1.519 121.283 119.950 -0.311 0.000 2.325 166 F HA -0.125 4.411 4.527 0.016 0.000 0.299 166 F C 2.080 177.601 175.800 -0.466 0.000 1.090 166 F CA 1.529 59.279 58.000 -0.417 0.000 1.392 166 F CB -0.973 37.918 39.000 -0.181 0.000 1.053 166 F HN -0.134 nan 8.300 nan 0.000 0.521 167 D N -2.680 117.524 120.400 -0.325 0.000 2.338 167 D HA 0.009 4.659 4.640 0.016 0.000 0.208 167 D C 1.930 177.654 176.300 -0.960 0.000 0.997 167 D CA 0.905 54.559 54.000 -0.576 0.000 0.880 167 D CB 0.073 40.527 40.800 -0.577 0.000 0.980 167 D HN 0.308 nan 8.370 nan 0.000 0.509 168 H N -0.729 117.933 119.070 -0.679 0.000 2.067 168 H HA 0.271 4.836 4.556 0.015 0.000 0.220 168 H C 2.214 177.118 175.328 -0.707 0.000 0.883 168 H CA -0.087 55.509 56.048 -0.754 0.000 1.042 168 H CB 0.792 29.799 29.762 -1.258 0.000 1.305 168 H HN -0.051 nan 8.280 nan 0.000 0.430 169 I N 1.531 121.634 120.570 -0.777 0.000 2.142 169 I HA -0.192 3.987 4.170 0.016 0.000 0.240 169 I C 2.793 178.550 176.117 -0.600 0.000 1.078 169 I CA 1.342 62.286 61.300 -0.595 0.000 1.343 169 I CB -0.276 37.497 38.000 -0.378 0.000 1.046 169 I HN 0.143 nan 8.210 nan 0.000 0.405 170 A N 1.076 123.307 122.820 -0.982 0.000 1.898 170 A HA -0.070 4.260 4.320 0.016 0.000 0.216 170 A C 0.035 177.302 177.584 -0.529 0.000 1.181 170 A CA 1.491 52.924 52.037 -1.006 0.000 0.620 170 A CB -1.878 16.317 19.000 -1.341 0.000 0.819 170 A HN 0.263 nan 8.150 nan 0.000 0.442 171 P HA -0.120 nan 4.420 nan 0.000 0.216 171 P C 0.413 177.578 177.300 -0.225 0.000 1.150 171 P CA 1.462 64.391 63.100 -0.286 0.000 0.837 171 P CB -0.085 31.455 31.700 -0.267 0.000 0.786 172 D N -0.834 119.447 120.400 -0.198 0.000 2.117 172 D HA -0.116 4.534 4.640 0.016 0.000 0.197 172 D C 1.953 178.162 176.300 -0.152 0.000 0.987 172 D CA 0.954 54.894 54.000 -0.099 0.000 0.829 172 D CB -0.747 40.073 40.800 0.034 0.000 0.961 172 D HN 0.169 nan 8.370 nan 0.000 0.460 173 I N 0.372 120.800 120.570 -0.237 0.000 2.208 173 I HA -0.244 3.935 4.170 0.016 0.000 0.245 173 I C 2.287 178.008 176.117 -0.659 0.000 1.097 173 I CA 0.751 61.836 61.300 -0.357 0.000 1.363 173 I CB -0.193 37.617 38.000 -0.316 0.000 1.051 173 I HN 0.004 nan 8.210 nan 0.000 0.413 174 L N 0.530 121.455 121.223 -0.496 0.000 2.191 174 L HA -0.150 4.200 4.340 0.016 0.000 0.212 174 L C 2.409 179.146 176.870 -0.223 0.000 1.103 174 L CA 0.941 55.541 54.840 -0.400 0.000 0.769 174 L CB -0.541 41.395 42.059 -0.204 0.000 0.908 174 L HN 0.236 nan 8.230 nan 0.000 0.438 175 A N -0.906 121.811 122.820 -0.171 0.000 2.259 175 A HA -0.045 4.284 4.320 0.016 0.000 0.208 175 A C 0.964 178.532 177.584 -0.026 0.000 1.201 175 A CA 0.368 52.363 52.037 -0.069 0.000 0.824 175 A CB -0.423 18.546 19.000 -0.052 0.000 0.838 175 A HN 0.569 nan 8.150 nan 0.000 0.485 176 N N -1.066 117.599 118.700 -0.058 0.000 2.818 176 N HA -0.138 4.611 4.740 0.016 0.000 0.250 176 N C -0.615 174.937 175.510 0.070 0.000 1.108 176 N CA 1.191 54.288 53.050 0.078 0.000 0.745 176 N CB -1.594 36.985 38.487 0.154 0.000 1.104 176 N HN 0.686 nan 8.380 nan 0.000 0.557 177 K N 0.803 121.218 120.400 0.025 0.000 2.174 177 K HA 0.233 4.563 4.320 0.016 0.000 0.275 177 K C 0.082 176.751 176.600 0.115 0.000 1.015 177 K CA -0.351 55.976 56.287 0.068 0.000 0.933 177 K CB 0.948 33.481 32.500 0.055 0.000 1.025 177 K HN 0.078 nan 8.250 nan 0.000 0.463 178 K N 2.263 122.762 120.400 0.165 0.000 2.284 178 K HA 0.195 4.525 4.320 0.016 0.000 0.287 178 K C -0.664 176.156 176.600 0.367 0.000 1.081 178 K CA -0.410 56.030 56.287 0.255 0.000 0.910 178 K CB 0.960 33.585 32.500 0.208 0.000 1.088 178 K HN 0.214 nan 8.250 nan 0.000 0.478 179 V N 4.705 124.824 119.914 0.341 0.000 2.472 179 V HA 0.363 4.492 4.120 0.016 0.000 0.290 179 V C -0.120 176.083 176.094 0.183 0.000 1.037 179 V CA -0.843 61.615 62.300 0.263 0.000 0.908 179 V CB 1.533 33.500 31.823 0.241 0.000 0.985 179 V HN 0.772 nan 8.190 nan 0.000 0.454 180 M N 4.882 124.373 119.600 -0.182 0.000 2.364 180 M HA 0.640 5.130 4.480 0.016 0.000 0.334 180 M C -1.487 174.740 176.300 -0.121 0.000 1.107 180 M CA -0.470 54.586 55.300 -0.405 0.000 0.988 180 M CB 1.753 33.672 32.600 -1.135 0.000 1.673 180 M HN 0.431 nan 8.290 nan 0.000 0.441 181 V N 4.619 124.505 119.914 -0.046 0.000 2.334 181 V HA 0.624 4.754 4.120 0.016 0.000 0.281 181 V C -0.182 175.878 176.094 -0.056 0.000 1.016 181 V CA -0.692 61.616 62.300 0.013 0.000 0.832 181 V CB 0.964 32.820 31.823 0.055 0.000 0.999 181 V HN 0.905 nan 8.190 nan 0.000 0.439 182 A N 4.504 127.278 122.820 -0.077 0.000 2.273 182 A HA 0.933 5.263 4.320 0.016 0.000 0.320 182 A C 0.241 177.746 177.584 -0.132 0.000 1.358 182 A CA 0.385 52.358 52.037 -0.106 0.000 0.910 182 A CB 0.790 19.718 19.000 -0.119 0.000 1.159 182 A HN 1.211 nan 8.150 nan 0.000 0.526 183 A N 2.502 125.232 122.820 -0.149 0.000 4.208 183 A HA 0.852 5.182 4.320 0.016 0.000 0.243 183 A C -0.509 176.890 177.584 -0.308 0.000 0.946 183 A CA -0.516 51.391 52.037 -0.217 0.000 0.652 183 A CB 0.658 19.621 19.000 -0.061 0.000 1.617 183 A HN 0.797 nan 8.150 nan 0.000 0.824 184 H N -1.225 117.840 119.070 -0.008 0.000 2.710 184 H HA 0.433 4.998 4.556 0.015 0.000 0.361 184 H C 1.395 176.680 175.328 -0.072 0.000 1.175 184 H CA -0.173 55.850 56.048 -0.042 0.000 1.206 184 H CB 1.555 31.347 29.762 0.049 0.000 1.750 184 H HN 0.823 nan 8.280 nan 0.000 0.553 185 G N 0.957 109.771 108.800 0.023 0.000 2.553 185 G HA2 -0.325 3.645 3.960 0.016 0.000 0.218 185 G HA3 -0.325 3.645 3.960 0.016 0.000 0.218 185 G C 1.253 176.179 174.900 0.044 0.000 1.195 185 G CA 0.769 45.877 45.100 0.012 0.000 0.779 185 G HN 0.546 nan 8.290 nan 0.000 0.577 186 N N 0.889 119.630 118.700 0.069 0.000 2.142 186 N HA -0.110 4.640 4.740 0.016 0.000 0.186 186 N C 2.713 178.249 175.510 0.043 0.000 1.023 186 N CA 1.655 54.741 53.050 0.059 0.000 0.852 186 N CB -0.403 38.124 38.487 0.067 0.000 0.998 186 N HN 0.469 nan 8.380 nan 0.000 0.424 187 S N 1.220 116.953 115.700 0.054 0.000 2.383 187 S HA -0.001 4.479 4.470 0.016 0.000 0.227 187 S C 2.209 176.801 174.600 -0.013 0.000 1.026 187 S CA 0.586 58.798 58.200 0.020 0.000 0.981 187 S CB -0.691 62.529 63.200 0.034 0.000 0.818 187 S HN 0.194 nan 8.310 nan 0.000 0.472 188 L N 0.924 122.144 121.223 -0.005 0.000 2.093 188 L HA 0.006 4.356 4.340 0.016 0.000 0.208 188 L C 3.104 179.942 176.870 -0.054 0.000 1.085 188 L CA 1.124 55.941 54.840 -0.039 0.000 0.755 188 L CB -0.451 41.593 42.059 -0.025 0.000 0.904 188 L HN 0.267 nan 8.230 nan 0.000 0.435 189 R N -0.034 120.456 120.500 -0.017 0.000 2.120 189 R HA -0.119 4.230 4.340 0.016 0.000 0.234 189 R C 2.324 178.606 176.300 -0.031 0.000 1.123 189 R CA 1.258 57.352 56.100 -0.010 0.000 0.975 189 R CB -0.618 29.701 30.300 0.032 0.000 0.866 189 R HN 0.444 nan 8.270 nan 0.000 0.446 190 G N 0.983 109.762 108.800 -0.034 0.000 2.408 190 G HA2 -0.197 3.772 3.960 0.016 0.000 0.217 190 G HA3 -0.197 3.772 3.960 0.016 0.000 0.217 190 G C 1.462 176.274 174.900 -0.146 0.000 1.150 190 G CA 0.203 45.271 45.100 -0.053 0.000 0.776 190 G HN 0.117 nan 8.290 nan 0.000 0.542 191 L N 0.206 121.310 121.223 -0.197 0.000 2.027 191 L HA -0.079 4.271 4.340 0.016 0.000 0.206 191 L C 3.033 179.644 176.870 -0.432 0.000 1.074 191 L CA 0.675 55.297 54.840 -0.364 0.000 0.745 191 L CB -0.465 41.404 42.059 -0.316 0.000 0.898 191 L HN 0.097 nan 8.230 nan 0.000 0.433 192 V N 0.060 119.786 119.914 -0.313 0.000 2.332 192 V HA -0.336 3.793 4.120 0.016 0.000 0.248 192 V C 2.546 178.501 176.094 -0.231 0.000 1.055 192 V CA 1.823 63.941 62.300 -0.305 0.000 1.038 192 V CB -0.616 31.110 31.823 -0.162 0.000 0.651 192 V HN 0.451 nan 8.190 nan 0.000 0.450 193 K N -0.382 119.927 120.400 -0.152 0.000 2.044 193 K HA -0.305 4.025 4.320 0.016 0.000 0.210 193 K C 2.245 178.766 176.600 -0.132 0.000 1.049 193 K CA 2.411 58.639 56.287 -0.098 0.000 0.927 193 K CB -0.266 32.219 32.500 -0.025 0.000 0.713 193 K HN 0.678 nan 8.250 nan 0.000 0.443 194 H N 0.347 119.245 119.070 -0.285 0.000 2.333 194 H HA -0.009 4.556 4.556 0.015 0.000 0.302 194 H C 2.032 177.161 175.328 -0.331 0.000 1.075 194 H CA 1.755 57.611 56.048 -0.321 0.000 1.348 194 H CB -0.214 29.232 29.762 -0.527 0.000 1.393 194 H HN 0.104 nan 8.280 nan 0.000 0.509 195 L N 0.167 121.082 121.223 -0.513 0.000 1.978 195 L HA -0.239 4.111 4.340 0.016 0.000 0.218 195 L C 1.507 178.203 176.870 -0.289 0.000 1.075 195 L CA 1.936 56.482 54.840 -0.489 0.000 0.767 195 L CB -0.330 41.318 42.059 -0.686 0.000 0.890 195 L HN 0.426 nan 8.230 nan 0.000 0.434 196 D N -0.801 119.479 120.400 -0.200 0.000 2.339 196 D HA -0.037 4.613 4.640 0.016 0.000 0.217 196 D C 0.255 176.501 176.300 -0.090 0.000 1.050 196 D CA 0.126 54.087 54.000 -0.066 0.000 0.856 196 D CB -0.124 40.687 40.800 0.018 0.000 0.922 196 D HN 0.263 nan 8.370 nan 0.000 0.518 197 N N 0.968 119.567 118.700 -0.167 0.000 2.714 197 N HA -0.179 4.571 4.740 0.016 0.000 0.253 197 N C -0.538 174.929 175.510 -0.071 0.000 1.024 197 N CA 0.144 53.116 53.050 -0.130 0.000 0.726 197 N CB -0.940 37.480 38.487 -0.111 0.000 0.908 197 N HN 0.297 nan 8.380 nan 0.000 0.542 198 L N 0.835 122.016 121.223 -0.069 0.000 2.436 198 L HA 0.215 4.564 4.340 0.016 0.000 0.265 198 L C 1.454 178.282 176.870 -0.069 0.000 1.168 198 L CA -0.461 54.346 54.840 -0.053 0.000 0.815 198 L CB 0.993 43.024 42.059 -0.047 0.000 1.109 198 L HN 0.247 nan 8.230 nan 0.000 0.462 199 S N 0.296 115.952 115.700 -0.074 0.000 2.634 199 S HA 0.113 4.592 4.470 0.016 0.000 0.261 199 S C 0.774 175.260 174.600 -0.190 0.000 1.271 199 S CA -0.655 57.479 58.200 -0.111 0.000 0.985 199 S CB 0.954 64.104 63.200 -0.082 0.000 0.968 199 S HN 0.663 nan 8.310 nan 0.000 0.568 200 E N 0.792 120.807 120.200 -0.308 0.000 2.077 200 E HA -0.146 4.213 4.350 0.016 0.000 0.193 200 E C 2.366 178.810 176.600 -0.260 0.000 0.989 200 E CA 1.203 57.281 56.400 -0.537 0.000 0.800 200 E CB -0.518 28.765 29.700 -0.695 0.000 0.746 200 E HN 0.775 nan 8.360 nan 0.000 0.452 201 A N 1.877 124.608 122.820 -0.148 0.000 1.883 201 A HA -0.246 4.084 4.320 0.016 0.000 0.217 201 A C 1.758 179.317 177.584 -0.042 0.000 1.186 201 A CA 1.929 53.926 52.037 -0.067 0.000 0.624 201 A CB -0.437 18.536 19.000 -0.045 0.000 0.822 201 A HN 0.096 nan 8.150 nan 0.000 0.444 202 D N -0.741 119.630 120.400 -0.048 0.000 2.117 202 D HA -0.107 4.543 4.640 0.016 0.000 0.197 202 D C 1.967 178.263 176.300 -0.007 0.000 0.987 202 D CA 1.378 55.367 54.000 -0.019 0.000 0.829 202 D CB -0.603 40.186 40.800 -0.018 0.000 0.961 202 D HN 0.185 nan 8.370 nan 0.000 0.460 203 V N 0.599 120.499 119.914 -0.023 0.000 2.515 203 V HA -0.153 3.976 4.120 0.016 0.000 0.250 203 V C 2.243 178.369 176.094 0.054 0.000 1.058 203 V CA 1.067 63.378 62.300 0.017 0.000 1.064 203 V CB -0.233 31.611 31.823 0.035 0.000 0.675 203 V HN 0.166 nan 8.190 nan 0.000 0.461 204 L N -0.430 120.823 121.223 0.049 0.000 2.141 204 L HA -0.117 4.232 4.340 0.016 0.000 0.209 204 L C 2.438 179.340 176.870 0.054 0.000 1.094 204 L CA 1.747 56.631 54.840 0.074 0.000 0.763 204 L CB -0.440 41.663 42.059 0.072 0.000 0.908 204 L HN 0.382 nan 8.230 nan 0.000 0.437 205 E N -0.182 120.041 120.200 0.037 0.000 2.435 205 E HA -0.057 4.302 4.350 0.016 0.000 0.195 205 E C 0.373 176.998 176.600 0.042 0.000 1.029 205 E CA -0.169 56.252 56.400 0.036 0.000 0.865 205 E CB 0.270 29.986 29.700 0.027 0.000 0.833 205 E HN 0.153 nan 8.360 nan 0.000 0.510 206 L N 2.002 123.253 121.223 0.046 0.000 2.418 206 L HA 0.141 4.491 4.340 0.016 0.000 0.274 206 L C -0.597 176.306 176.870 0.055 0.000 1.135 206 L CA 0.149 55.022 54.840 0.055 0.000 0.870 206 L CB 0.428 42.517 42.059 0.050 0.000 1.154 206 L HN -0.185 nan 8.230 nan 0.000 0.462 207 N N 4.903 123.636 118.700 0.055 0.000 2.442 207 N HA 0.424 5.173 4.740 0.016 0.000 0.274 207 N C -1.235 174.303 175.510 0.046 0.000 1.002 207 N CA -0.389 52.686 53.050 0.040 0.000 0.910 207 N CB 0.888 39.387 38.487 0.021 0.000 1.244 207 N HN 0.550 nan 8.380 nan 0.000 0.492 208 I N 4.800 125.402 120.570 0.053 0.000 2.312 208 I HA 0.330 4.510 4.170 0.016 0.000 0.291 208 I C -1.718 174.405 176.117 0.009 0.000 1.031 208 I CA -1.842 59.506 61.300 0.081 0.000 1.293 208 I CB 1.134 39.194 38.000 0.099 0.000 1.403 208 I HN 0.369 nan 8.210 nan 0.000 0.484 209 P HA 0.080 nan 4.420 nan 0.000 0.272 209 P C -0.246 177.034 177.300 -0.034 0.000 1.223 209 P CA -0.262 62.790 63.100 -0.080 0.000 0.784 209 P CB 0.522 32.113 31.700 -0.182 0.000 0.923 210 T N -2.546 111.988 114.554 -0.034 0.000 2.907 210 T HA 0.416 4.775 4.350 0.016 0.000 0.298 210 T C 1.163 175.867 174.700 0.007 0.000 1.017 210 T CA 0.244 62.326 62.100 -0.031 0.000 1.118 210 T CB -0.059 68.790 68.868 -0.030 0.000 0.948 210 T HN 0.832 nan 8.240 nan 0.000 0.531 211 G N 1.266 110.076 108.800 0.017 0.000 2.179 211 G HA2 -0.167 3.802 3.960 0.016 0.000 0.257 211 G HA3 -0.167 3.802 3.960 0.016 0.000 0.257 211 G C -0.031 174.930 174.900 0.102 0.000 1.010 211 G CA 0.050 45.178 45.100 0.045 0.000 0.736 211 G HN 1.228 nan 8.290 nan 0.000 0.513 212 V N 0.872 120.855 119.914 0.114 0.000 2.409 212 V HA 0.417 4.546 4.120 0.016 0.000 0.290 212 V C -2.001 174.221 176.094 0.212 0.000 1.017 212 V CA -1.853 60.556 62.300 0.183 0.000 0.841 212 V CB 2.093 33.989 31.823 0.122 0.000 1.003 212 V HN 0.092 nan 8.190 nan 0.000 0.426 213 P HA 0.132 nan 4.420 nan 0.000 0.267 213 P C -0.732 176.574 177.300 0.011 0.000 1.209 213 P CA -0.144 62.988 63.100 0.055 0.000 0.763 213 P CB 0.546 32.234 31.700 -0.020 0.000 0.816 214 L N 6.143 127.318 121.223 -0.080 0.000 2.276 214 L HA 0.353 4.702 4.340 0.016 0.000 0.286 214 L C -0.992 175.718 176.870 -0.267 0.000 1.024 214 L CA -0.411 54.233 54.840 -0.328 0.000 0.826 214 L CB 1.048 42.923 42.059 -0.305 0.000 1.211 214 L HN 0.033 nan 8.230 nan 0.000 0.422 215 V N 6.299 125.922 119.914 -0.486 0.000 2.394 215 V HA 0.354 4.484 4.120 0.016 0.000 0.282 215 V C -0.624 175.253 176.094 -0.363 0.000 1.031 215 V CA -0.434 61.610 62.300 -0.425 0.000 0.881 215 V CB 0.891 32.263 31.823 -0.751 0.000 0.982 215 V HN 0.595 nan 8.190 nan 0.000 0.451 216 Y N 2.539 122.780 120.300 -0.098 0.000 2.341 216 Y HA 0.437 4.996 4.550 0.014 0.000 0.337 216 Y C 0.623 176.592 175.900 0.114 0.000 1.014 216 Y CA -0.489 57.626 58.100 0.025 0.000 1.111 216 Y CB 1.650 40.129 38.460 0.032 0.000 1.194 216 Y HN 0.607 nan 8.280 nan 0.000 0.462 217 E N 4.904 125.253 120.200 0.250 0.000 2.156 217 E HA 0.514 4.873 4.350 0.016 0.000 0.279 217 E C -1.246 175.508 176.600 0.257 0.000 0.965 217 E CA -0.515 56.033 56.400 0.246 0.000 0.789 217 E CB 1.507 31.329 29.700 0.203 0.000 1.098 217 E HN 0.482 nan 8.360 nan 0.000 0.397 218 L N 2.562 123.944 121.223 0.265 0.000 2.370 218 L HA 0.365 4.715 4.340 0.016 0.000 0.266 218 L C -0.001 176.985 176.870 0.193 0.000 1.002 218 L CA -1.229 53.775 54.840 0.272 0.000 0.818 218 L CB 1.522 43.800 42.059 0.366 0.000 1.325 218 L HN 0.578 nan 8.230 nan 0.000 0.418 219 D N 0.574 121.066 120.400 0.154 0.000 2.447 219 D HA -0.004 4.645 4.640 0.016 0.000 0.265 219 D C 0.968 177.336 176.300 0.114 0.000 1.250 219 D CA -0.434 53.607 54.000 0.067 0.000 1.046 219 D CB 0.433 41.271 40.800 0.064 0.000 1.095 219 D HN 0.644 nan 8.370 nan 0.000 0.555 220 E N -0.099 120.131 120.200 0.049 0.000 2.209 220 E HA -0.238 4.122 4.350 0.016 0.000 0.196 220 E C 0.237 176.972 176.600 0.225 0.000 0.993 220 E CA 0.971 57.457 56.400 0.143 0.000 0.819 220 E CB -0.549 29.189 29.700 0.063 0.000 0.745 220 E HN 0.406 nan 8.360 nan 0.000 0.477 221 N N 0.937 119.740 118.700 0.171 0.000 2.268 221 N HA 0.166 4.915 4.740 0.016 0.000 0.204 221 N C 0.496 176.127 175.510 0.202 0.000 1.124 221 N CA 0.148 53.293 53.050 0.160 0.000 0.838 221 N CB 0.525 39.081 38.487 0.115 0.000 0.994 221 N HN 0.185 nan 8.380 nan 0.000 0.489 222 L N -0.899 120.480 121.223 0.260 0.000 4.496 222 L HA -0.262 4.087 4.340 0.016 0.000 0.419 222 L C 0.421 177.443 176.870 0.253 0.000 1.139 222 L CA 0.690 55.711 54.840 0.300 0.000 0.975 222 L CB -1.448 40.810 42.059 0.332 0.000 2.099 222 L HN 0.188 nan 8.230 nan 0.000 0.818 223 K N 1.984 122.498 120.400 0.189 0.000 2.322 223 K HA 0.301 4.630 4.320 0.016 0.000 0.283 223 K C -2.121 174.577 176.600 0.164 0.000 1.042 223 K CA -1.609 54.763 56.287 0.142 0.000 0.958 223 K CB 0.909 33.472 32.500 0.105 0.000 0.984 223 K HN -0.232 nan 8.250 nan 0.000 0.473 224 P HA -0.029 nan 4.420 nan 0.000 0.262 224 P C 0.164 177.566 177.300 0.171 0.000 1.199 224 P CA 0.385 63.628 63.100 0.238 0.000 0.763 224 P CB 0.445 32.337 31.700 0.321 0.000 0.790 225 I N 3.279 123.944 120.570 0.158 0.000 2.400 225 I HA -0.065 4.115 4.170 0.016 0.000 0.248 225 I C 1.200 177.368 176.117 0.085 0.000 1.109 225 I CA 1.327 62.689 61.300 0.104 0.000 1.425 225 I CB -0.182 37.873 38.000 0.091 0.000 1.094 225 I HN 0.425 nan 8.210 nan 0.000 0.425 226 K N 0.204 120.664 120.400 0.100 0.000 2.672 226 K HA 0.347 4.676 4.320 0.016 0.000 0.295 226 K C -1.171 175.416 176.600 -0.021 0.000 1.042 226 K CA -0.902 55.403 56.287 0.030 0.000 0.869 226 K CB 1.531 34.037 32.500 0.011 0.000 1.541 226 K HN 0.069 nan 8.250 nan 0.000 0.396 227 H N -1.298 117.645 119.070 -0.211 0.000 2.980 227 H HA 0.626 5.191 4.556 0.015 0.000 0.367 227 H C -1.574 173.639 175.328 -0.193 0.000 1.206 227 H CA -0.718 55.021 56.048 -0.515 0.000 1.126 227 H CB 1.956 30.875 29.762 -1.405 0.000 1.838 227 H HN 0.836 nan 8.280 nan 0.000 0.552 228 Y N -0.893 119.238 120.300 -0.282 0.000 2.702 228 Y HA 0.511 5.070 4.550 0.015 0.000 0.336 228 Y C -2.412 173.348 175.900 -0.234 0.000 1.203 228 Y CA -1.431 56.549 58.100 -0.201 0.000 1.072 228 Y CB 0.662 39.060 38.460 -0.103 0.000 1.327 228 Y HN 0.512 nan 8.280 nan 0.000 0.456 229 Y N 1.898 122.271 120.300 0.121 0.000 2.342 229 Y HA 0.523 5.081 4.550 0.014 0.000 0.334 229 Y C 0.128 176.096 175.900 0.113 0.000 1.067 229 Y CA -1.001 57.125 58.100 0.043 0.000 1.128 229 Y CB 1.663 40.148 38.460 0.040 0.000 1.200 229 Y HN 0.583 nan 8.280 nan 0.000 0.464 230 L N 5.431 126.763 121.223 0.183 0.000 2.384 230 L HA 0.222 4.571 4.340 0.016 0.000 0.258 230 L C -0.761 176.080 176.870 -0.048 0.000 1.266 230 L CA 0.265 55.176 54.840 0.118 0.000 1.162 230 L CB -0.503 41.602 42.059 0.077 0.000 1.375 230 L HN 0.515 nan 8.230 nan 0.000 0.420 231 L N 0.000 121.201 121.223 -0.037 0.000 2.949 231 L HA 0.000 4.349 4.340 0.016 0.000 0.249 231 L CA 0.000 54.739 54.840 -0.168 0.000 0.813 231 L CB 0.000 42.002 42.059 -0.096 0.000 0.961 231 L HN 0.000 nan 8.230 nan 0.000 0.502