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 1jck_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGGKVTLS cQQTNNHNNM YWYRQDTGHG LRLIHYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ EQFSLILELA TPSQTSVYFc ASGGGRGSYA DATA SEQUENCE XXEQFFGPGT RLTLEDLRQV TPPKVSLFEP SKAEIANKQK ATLVcLARGF DATA SEQUENCE FPDHVELSWW VNGKEVHSGV STDPQAYKES XXXNYXSYCL SSRLRVSATF DATA SEQUENCE WHNPRNHFRc QVQFHGLSEE DKWPEGSPKP VTQNISAEAW GRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.695 177.584 0.185 0.000 1.274 3 A CA 0.000 52.139 52.037 0.169 0.000 0.836 3 A CB 0.000 19.064 19.000 0.106 0.000 0.831 4 V N 1.636 121.649 119.914 0.166 0.000 2.707 4 V HA 0.460 4.578 4.120 -0.003 0.000 0.271 4 V C 0.232 176.398 176.094 0.120 0.000 1.013 4 V CA 0.164 62.556 62.300 0.153 0.000 0.908 4 V CB 0.943 32.882 31.823 0.194 0.000 1.051 4 V HN 1.590 nan 8.190 nan 0.000 0.476 5 T N 1.697 116.309 114.554 0.098 0.000 2.788 5 T HA 0.752 5.100 4.350 -0.003 0.000 0.280 5 T C -0.396 174.355 174.700 0.085 0.000 0.984 5 T CA -0.286 61.863 62.100 0.082 0.000 0.972 5 T CB 2.035 70.946 68.868 0.071 0.000 1.039 5 T HN 0.585 nan 8.240 nan 0.000 0.530 6 Q N -0.265 119.581 119.800 0.076 0.000 2.418 6 Q HA 0.595 4.933 4.340 -0.003 0.000 0.282 6 Q C -1.575 174.472 176.000 0.078 0.000 1.044 6 Q CA -0.996 54.867 55.803 0.100 0.000 0.813 6 Q CB 2.446 31.232 28.738 0.079 0.000 1.428 6 Q HN 0.853 nan 8.270 nan 0.000 0.402 7 S N 1.271 117.030 115.700 0.099 0.000 2.570 7 S HA 0.483 4.951 4.470 -0.003 0.000 0.286 7 S C -2.883 171.739 174.600 0.037 0.000 1.143 7 S CA -0.869 57.360 58.200 0.048 0.000 0.921 7 S CB 1.618 64.843 63.200 0.040 0.000 1.108 7 S HN 0.380 nan 8.310 nan 0.000 0.456 8 P HA 0.414 nan 4.420 nan 0.000 0.275 8 P C -0.134 177.146 177.300 -0.032 0.000 1.266 8 P CA -0.443 62.645 63.100 -0.020 0.000 0.793 8 P CB 0.603 32.284 31.700 -0.032 0.000 1.074 9 R N -0.075 120.379 120.500 -0.076 0.000 2.362 9 R HA 0.307 4.645 4.340 -0.003 0.000 0.227 9 R C 0.090 176.264 176.300 -0.210 0.000 0.905 9 R CA 0.156 56.182 56.100 -0.124 0.000 1.067 9 R CB -0.244 29.974 30.300 -0.135 0.000 1.078 9 R HN 0.553 nan 8.270 nan 0.000 0.516 10 N N 0.384 118.970 118.700 -0.190 0.000 2.635 10 N HA 0.113 4.851 4.740 -0.003 0.000 0.260 10 N C -1.754 173.713 175.510 -0.071 0.000 1.078 10 N CA -0.451 52.451 53.050 -0.248 0.000 1.012 10 N CB 2.736 41.050 38.487 -0.288 0.000 1.677 10 N HN -0.183 nan 8.380 nan 0.000 0.514 11 K N 1.165 121.576 120.400 0.018 0.000 2.550 11 K HA 0.450 4.768 4.320 -0.003 0.000 0.252 11 K C -1.846 174.854 176.600 0.167 0.000 0.943 11 K CA -0.484 55.852 56.287 0.081 0.000 0.806 11 K CB 1.531 34.044 32.500 0.022 0.000 1.289 11 K HN 0.164 nan 8.250 nan 0.000 0.435 12 V N 3.178 123.154 119.914 0.103 0.000 2.334 12 V HA 0.855 4.973 4.120 -0.003 0.000 0.281 12 V C -0.291 175.842 176.094 0.065 0.000 1.016 12 V CA -0.623 61.719 62.300 0.071 0.000 0.832 12 V CB 0.779 32.626 31.823 0.041 0.000 0.999 12 V HN 0.866 nan 8.190 nan 0.000 0.439 13 A N 4.444 127.300 122.820 0.060 0.000 2.384 13 A HA 0.973 5.291 4.320 -0.003 0.000 0.312 13 A C -0.350 177.260 177.584 0.044 0.000 1.113 13 A CA -0.641 51.419 52.037 0.040 0.000 0.779 13 A CB 2.099 21.110 19.000 0.018 0.000 1.307 13 A HN 1.223 nan 8.150 nan 0.000 0.436 14 V N -1.174 118.755 119.914 0.026 0.000 2.837 14 V HA 0.700 4.818 4.120 -0.003 0.000 0.310 14 V C 0.368 176.469 176.094 0.013 0.000 1.059 14 V CA -0.550 61.763 62.300 0.023 0.000 1.004 14 V CB 0.860 32.685 31.823 0.002 0.000 1.045 14 V HN 0.856 nan 8.190 nan 0.000 0.465 15 T N 2.459 117.023 114.554 0.017 0.000 2.937 15 T HA 0.445 4.794 4.350 -0.003 0.000 0.316 15 T C 1.350 176.045 174.700 -0.008 0.000 1.079 15 T CA 1.194 63.299 62.100 0.009 0.000 1.131 15 T CB 0.484 69.363 68.868 0.017 0.000 1.000 15 T HN 2.076 nan 8.240 nan 0.000 0.549 16 G N 1.548 110.337 108.800 -0.018 0.000 2.225 16 G HA2 -0.166 3.792 3.960 -0.003 0.000 0.254 16 G HA3 -0.166 3.792 3.960 -0.003 0.000 0.254 16 G C 0.458 175.338 174.900 -0.033 0.000 0.988 16 G CA -0.042 45.042 45.100 -0.026 0.000 0.625 16 G HN 1.143 nan 8.290 nan 0.000 0.527 17 G N -0.169 108.612 108.800 -0.032 0.000 2.476 17 G HA2 0.539 4.497 3.960 -0.003 0.000 0.286 17 G HA3 0.539 4.497 3.960 -0.003 0.000 0.286 17 G C -0.167 174.700 174.900 -0.054 0.000 1.177 17 G CA 0.202 45.280 45.100 -0.037 0.000 0.870 17 G HN 0.550 nan 8.290 nan 0.000 0.528 18 K N 0.676 121.040 120.400 -0.059 0.000 2.211 18 K HA 0.522 4.840 4.320 -0.003 0.000 0.275 18 K C -0.712 175.837 176.600 -0.085 0.000 1.024 18 K CA -0.516 55.723 56.287 -0.079 0.000 0.887 18 K CB 1.145 33.602 32.500 -0.073 0.000 1.084 18 K HN 0.207 nan 8.250 nan 0.000 0.463 19 V N 2.494 122.340 119.914 -0.114 0.000 2.815 19 V HA 0.521 4.639 4.120 -0.003 0.000 0.314 19 V C -0.635 175.356 176.094 -0.170 0.000 1.064 19 V CA -0.857 61.368 62.300 -0.125 0.000 0.952 19 V CB 2.107 33.853 31.823 -0.129 0.000 1.020 19 V HN 0.921 nan 8.190 nan 0.000 0.439 20 T N 3.990 118.441 114.554 -0.172 0.000 2.991 20 T HA 0.658 5.006 4.350 -0.003 0.000 0.303 20 T C -0.885 173.681 174.700 -0.223 0.000 1.015 20 T CA -0.410 61.560 62.100 -0.216 0.000 1.007 20 T CB 1.119 69.892 68.868 -0.158 0.000 1.034 20 T HN 0.471 nan 8.240 nan 0.000 0.446 21 L N 2.013 123.027 121.223 -0.349 0.000 2.333 21 L HA 0.708 5.046 4.340 -0.003 0.000 0.280 21 L C 0.159 176.894 176.870 -0.225 0.000 1.004 21 L CA -0.854 53.820 54.840 -0.277 0.000 0.820 21 L CB 1.767 43.585 42.059 -0.401 0.000 1.247 21 L HN 0.537 nan 8.230 nan 0.000 0.416 22 S N 0.847 116.561 115.700 0.023 0.000 2.722 22 S HA 0.624 5.092 4.470 -0.003 0.000 0.292 22 S C -0.748 174.068 174.600 0.361 0.000 1.135 22 S CA -0.618 57.669 58.200 0.144 0.000 1.003 22 S CB 2.086 65.334 63.200 0.081 0.000 1.067 22 S HN 0.737 nan 8.310 nan 0.000 0.546 23 c N 1.874 120.689 118.600 0.358 0.000 2.716 23 c HA 0.597 5.166 4.570 -0.003 0.000 0.366 23 c C -1.364 172.844 174.090 0.196 0.000 1.073 23 c CA -0.370 56.125 56.329 0.277 0.000 1.260 23 c CB 0.615 43.269 42.510 0.239 0.000 1.755 23 c HN 0.898 nan 8.230 nan 0.000 0.475 24 Q N 2.679 122.561 119.800 0.136 0.000 2.266 24 Q HA 0.683 5.021 4.340 -0.003 0.000 0.261 24 Q C -0.945 175.115 176.000 0.100 0.000 0.985 24 Q CA 0.049 55.918 55.803 0.110 0.000 0.873 24 Q CB 1.850 30.640 28.738 0.085 0.000 1.306 24 Q HN 0.793 nan 8.270 nan 0.000 0.447 25 Q N -1.048 118.803 119.800 0.085 0.000 2.414 25 Q HA 0.370 4.708 4.340 -0.003 0.000 0.256 25 Q C -0.528 175.489 176.000 0.027 0.000 0.974 25 Q CA -0.542 55.307 55.803 0.077 0.000 0.723 25 Q CB 0.859 29.656 28.738 0.100 0.000 1.281 25 Q HN 0.560 nan 8.270 nan 0.000 0.470 26 T N -1.164 113.406 114.554 0.027 0.000 3.380 26 T HA 0.069 4.417 4.350 -0.003 0.000 0.250 26 T C 0.144 174.807 174.700 -0.062 0.000 1.082 26 T CA 0.059 62.157 62.100 -0.004 0.000 0.968 26 T CB -0.390 68.491 68.868 0.021 0.000 1.027 26 T HN 0.598 nan 8.240 nan 0.000 0.575 27 N N 1.666 120.275 118.700 -0.153 0.000 2.254 27 N HA 0.060 4.799 4.740 -0.003 0.000 0.190 27 N C 0.476 175.693 175.510 -0.488 0.000 1.107 27 N CA 0.075 52.891 53.050 -0.390 0.000 0.869 27 N CB -0.150 37.882 38.487 -0.759 0.000 0.983 27 N HN 0.535 nan 8.380 nan 0.000 0.487 28 N N 0.840 119.379 118.700 -0.269 0.000 2.754 28 N HA -0.193 4.545 4.740 -0.003 0.000 0.248 28 N C -1.047 174.371 175.510 -0.154 0.000 1.093 28 N CA 0.387 53.335 53.050 -0.169 0.000 0.699 28 N CB -1.162 37.248 38.487 -0.129 0.000 1.016 28 N HN 0.314 nan 8.380 nan 0.000 0.552 29 H N -0.303 118.720 119.070 -0.078 0.000 2.607 29 H HA 0.174 4.729 4.556 -0.003 0.000 0.367 29 H C 1.276 176.565 175.328 -0.064 0.000 1.181 29 H CA 0.034 56.030 56.048 -0.086 0.000 1.402 29 H CB 0.935 30.630 29.762 -0.112 0.000 1.474 29 H HN 0.315 nan 8.280 nan 0.000 0.596 30 N N 0.816 119.573 118.700 0.095 0.000 2.197 30 N HA -0.107 4.631 4.740 -0.003 0.000 0.184 30 N C -0.173 175.320 175.510 -0.028 0.000 1.030 30 N CA 0.658 53.722 53.050 0.023 0.000 0.851 30 N CB 0.071 38.576 38.487 0.030 0.000 1.003 30 N HN 0.492 nan 8.380 nan 0.000 0.430 31 N N 0.128 118.811 118.700 -0.028 0.000 2.483 31 N HA 0.414 5.153 4.740 -0.003 0.000 0.269 31 N C -0.636 174.724 175.510 -0.250 0.000 1.209 31 N CA 0.243 53.183 53.050 -0.184 0.000 0.969 31 N CB 0.990 39.402 38.487 -0.125 0.000 1.173 31 N HN 0.050 nan 8.380 nan 0.000 0.475 32 M N 0.864 120.148 119.600 -0.526 0.000 2.465 32 M HA 0.385 4.863 4.480 -0.003 0.000 0.284 32 M C -1.740 174.324 176.300 -0.392 0.000 1.212 32 M CA -0.611 54.543 55.300 -0.243 0.000 0.910 32 M CB 2.004 34.582 32.600 -0.037 0.000 1.725 32 M HN 0.450 nan 8.290 nan 0.000 0.477 33 Y N -0.634 119.706 120.300 0.068 0.000 2.524 33 Y HA 0.470 5.019 4.550 -0.003 0.000 0.347 33 Y C -1.418 174.275 175.900 -0.345 0.000 1.005 33 Y CA -0.713 57.341 58.100 -0.077 0.000 1.025 33 Y CB 1.641 39.764 38.460 -0.561 0.000 1.275 33 Y HN 0.643 nan 8.280 nan 0.000 0.460 34 W N 3.227 124.516 121.300 -0.017 0.000 2.391 34 W HA 0.551 5.209 4.660 -0.003 0.000 0.312 34 W C -1.343 175.161 176.519 -0.025 0.000 1.003 34 W CA -0.592 56.709 57.345 -0.073 0.000 1.375 34 W CB 0.698 30.004 29.460 -0.257 0.000 1.253 34 W HN 0.424 nan 8.180 nan 0.000 0.416 35 Y N 1.911 122.390 120.300 0.298 0.000 2.519 35 Y HA 0.649 5.197 4.550 -0.002 0.000 0.324 35 Y C 0.485 176.549 175.900 0.275 0.000 1.214 35 Y CA -1.336 56.925 58.100 0.269 0.000 1.260 35 Y CB 1.417 40.032 38.460 0.258 0.000 1.311 35 Y HN 0.256 nan 8.280 nan 0.000 0.505 36 R N 0.824 121.509 120.500 0.307 0.000 2.510 36 R HA 0.476 4.815 4.340 -0.003 0.000 0.294 36 R C -1.722 174.604 176.300 0.043 0.000 1.056 36 R CA -1.057 55.023 56.100 -0.033 0.000 0.918 36 R CB 1.417 31.543 30.300 -0.290 0.000 1.187 36 R HN 0.539 nan 8.270 nan 0.000 0.437 37 Q N 2.369 122.219 119.800 0.083 0.000 2.279 37 Q HA 0.252 4.590 4.340 -0.003 0.000 0.256 37 Q C -1.163 174.847 176.000 0.017 0.000 0.937 37 Q CA 0.172 56.029 55.803 0.090 0.000 0.933 37 Q CB 1.437 30.300 28.738 0.209 0.000 1.189 37 Q HN 0.633 nan 8.270 nan 0.000 0.417 38 D N 2.883 123.295 120.400 0.021 0.000 2.505 38 D HA 0.117 4.756 4.640 -0.003 0.000 0.249 38 D C -0.855 175.457 176.300 0.020 0.000 1.082 38 D CA -0.389 53.600 54.000 -0.018 0.000 0.839 38 D CB 1.916 42.650 40.800 -0.110 0.000 1.317 38 D HN 0.609 nan 8.370 nan 0.000 0.497 39 T N 0.634 115.199 114.554 0.019 0.000 2.822 39 T HA 0.287 4.636 4.350 -0.003 0.000 0.288 39 T C 1.265 176.015 174.700 0.084 0.000 0.991 39 T CA 1.595 63.725 62.100 0.050 0.000 1.176 39 T CB -0.095 68.807 68.868 0.056 0.000 0.951 39 T HN 0.706 nan 8.240 nan 0.000 0.526 40 G N 4.466 113.340 108.800 0.123 0.000 2.345 40 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.218 40 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.218 40 G C 0.051 175.126 174.900 0.291 0.000 1.058 40 G CA 0.209 45.430 45.100 0.202 0.000 0.632 40 G HN 0.806 nan 8.290 nan 0.000 0.508 41 H N 0.352 119.428 119.070 0.011 0.000 2.760 41 H HA 0.719 5.273 4.556 -0.003 0.000 0.301 41 H C 1.105 176.428 175.328 -0.009 0.000 1.498 41 H CA 0.265 56.318 56.048 0.008 0.000 1.525 41 H CB 0.445 30.221 29.762 0.023 0.000 1.771 41 H HN 0.550 nan 8.280 nan 0.000 0.827 42 G N -0.643 108.229 108.800 0.119 0.000 2.857 42 G HA2 0.386 4.344 3.960 -0.003 0.000 0.217 42 G HA3 0.386 4.344 3.960 -0.003 0.000 0.217 42 G C -1.014 173.897 174.900 0.017 0.000 1.357 42 G CA -0.629 44.483 45.100 0.021 0.000 1.033 42 G HN 0.456 nan 8.290 nan 0.000 0.571 43 L N 0.669 121.856 121.223 -0.061 0.000 2.278 43 L HA 0.529 4.867 4.340 -0.003 0.000 0.287 43 L C 0.352 177.249 176.870 0.044 0.000 1.072 43 L CA -0.214 54.583 54.840 -0.070 0.000 0.819 43 L CB 0.158 42.044 42.059 -0.288 0.000 1.176 43 L HN 0.366 nan 8.230 nan 0.000 0.435 44 R N 4.180 124.783 120.500 0.171 0.000 2.637 44 R HA 0.528 4.866 4.340 -0.003 0.000 0.291 44 R C -1.280 175.271 176.300 0.418 0.000 0.963 44 R CA -1.135 55.114 56.100 0.248 0.000 0.901 44 R CB 1.895 32.301 30.300 0.178 0.000 1.160 44 R HN 0.555 nan 8.270 nan 0.000 0.457 45 L N 4.140 125.597 121.223 0.390 0.000 2.281 45 L HA 0.273 4.612 4.340 -0.003 0.000 0.285 45 L C 0.392 177.334 176.870 0.120 0.000 1.074 45 L CA 0.418 55.408 54.840 0.249 0.000 0.817 45 L CB 0.680 42.826 42.059 0.145 0.000 1.168 45 L HN 0.725 nan 8.230 nan 0.000 0.434 46 I N 3.611 124.237 120.570 0.092 0.000 2.499 46 I HA 0.122 4.291 4.170 -0.003 0.000 0.243 46 I C 0.366 176.432 176.117 -0.086 0.000 1.085 46 I CA 0.085 61.395 61.300 0.016 0.000 1.422 46 I CB -0.080 37.900 38.000 -0.033 0.000 1.165 46 I HN 0.528 nan 8.210 nan 0.000 0.440 47 H N -0.911 118.272 119.070 0.188 0.000 3.046 47 H HA 0.425 4.979 4.556 -0.003 0.000 0.361 47 H C -1.653 173.958 175.328 0.470 0.000 1.235 47 H CA -0.553 55.671 56.048 0.293 0.000 1.146 47 H CB 2.510 32.415 29.762 0.238 0.000 1.859 47 H HN 0.014 nan 8.280 nan 0.000 0.548 48 Y N -0.735 119.700 120.300 0.225 0.000 2.689 48 Y HA 0.626 5.175 4.550 -0.003 0.000 0.333 48 Y C -0.990 174.611 175.900 -0.499 0.000 1.190 48 Y CA -1.273 56.751 58.100 -0.127 0.000 1.063 48 Y CB 1.433 39.642 38.460 -0.417 0.000 1.294 48 Y HN 0.534 nan 8.280 nan 0.000 0.466 49 S N 0.002 115.136 115.700 -0.943 0.000 2.543 49 S HA 0.416 4.884 4.470 -0.003 0.000 0.271 49 S C -1.499 172.696 174.600 -0.675 0.000 1.148 49 S CA -0.676 56.956 58.200 -0.946 0.000 0.914 49 S CB 0.701 63.307 63.200 -0.990 0.000 1.096 49 S HN 0.634 nan 8.310 nan 0.000 0.471 50 Y N 2.679 122.772 120.300 -0.345 0.000 2.490 50 Y HA 0.518 5.066 4.550 -0.003 0.000 0.281 50 Y C 1.537 177.333 175.900 -0.174 0.000 1.174 50 Y CA 0.342 58.319 58.100 -0.205 0.000 1.295 50 Y CB 0.103 38.485 38.460 -0.129 0.000 1.062 50 Y HN 1.115 nan 8.280 nan 0.000 0.522 51 G N -1.301 107.445 108.800 -0.090 0.000 2.361 51 G HA2 0.458 4.417 3.960 -0.003 0.000 0.299 51 G HA3 0.458 4.417 3.960 -0.003 0.000 0.299 51 G C -1.335 173.495 174.900 -0.117 0.000 1.544 51 G CA -0.677 44.375 45.100 -0.081 0.000 0.860 51 G HN 0.181 nan 8.290 nan 0.000 0.610 52 A N -0.390 122.378 122.820 -0.087 0.000 2.573 52 A HA 0.543 4.861 4.320 -0.003 0.000 0.250 52 A C 1.680 179.223 177.584 -0.068 0.000 1.049 52 A CA 1.885 53.877 52.037 -0.075 0.000 0.767 52 A CB -0.409 18.566 19.000 -0.043 0.000 0.965 52 A HN 2.872 nan 8.150 nan 0.000 0.514 53 G N 0.714 109.471 108.800 -0.073 0.000 2.140 53 G HA2 0.104 4.063 3.960 -0.003 0.000 0.211 53 G HA3 0.104 4.063 3.960 -0.003 0.000 0.211 53 G C 0.076 174.932 174.900 -0.074 0.000 1.013 53 G CA 0.617 45.682 45.100 -0.058 0.000 0.705 53 G HN 2.227 nan 8.290 nan 0.000 0.508 54 S N -0.615 115.013 115.700 -0.119 0.000 2.566 54 S HA 0.826 5.294 4.470 -0.003 0.000 0.273 54 S C -0.512 173.948 174.600 -0.234 0.000 1.157 54 S CA 0.852 58.964 58.200 -0.147 0.000 0.938 54 S CB 1.840 64.956 63.200 -0.140 0.000 1.087 54 S HN 1.732 nan 8.310 nan 0.000 0.474 55 T N 1.433 115.867 114.554 -0.200 0.000 3.348 55 T HA 0.512 4.860 4.350 -0.003 0.000 0.328 55 T C -0.925 173.673 174.700 -0.170 0.000 0.913 55 T CA -0.743 61.233 62.100 -0.207 0.000 1.043 55 T CB 0.818 69.686 68.868 -0.001 0.000 1.021 55 T HN 0.574 nan 8.240 nan 0.000 0.461 56 E N 1.972 121.906 120.200 -0.444 0.000 2.313 56 E HA 0.378 4.727 4.350 -0.003 0.000 0.272 56 E C -0.119 176.417 176.600 -0.105 0.000 1.038 56 E CA -0.897 55.276 56.400 -0.378 0.000 0.863 56 E CB 1.167 30.423 29.700 -0.740 0.000 1.060 56 E HN 0.480 nan 8.360 nan 0.000 0.402 57 K N 1.172 121.586 120.400 0.023 0.000 2.350 57 K HA 0.231 4.549 4.320 -0.003 0.000 0.279 57 K C 0.311 176.977 176.600 0.110 0.000 1.027 57 K CA -0.270 55.999 56.287 -0.029 0.000 0.969 57 K CB 0.939 33.429 32.500 -0.016 0.000 0.954 57 K HN 0.579 nan 8.250 nan 0.000 0.474 58 G N 1.100 109.911 108.800 0.019 0.000 2.641 58 G HA2 -0.009 3.949 3.960 -0.003 0.000 0.239 58 G HA3 -0.009 3.949 3.960 -0.003 0.000 0.239 58 G C 0.323 175.243 174.900 0.034 0.000 1.402 58 G CA -0.365 44.794 45.100 0.098 0.000 1.046 58 G HN 0.607 nan 8.290 nan 0.000 0.565 59 D N -0.277 120.153 120.400 0.049 0.000 2.116 59 D HA -0.134 4.504 4.640 -0.003 0.000 0.193 59 D C 1.289 177.623 176.300 0.056 0.000 0.998 59 D CA 1.542 55.578 54.000 0.060 0.000 0.836 59 D CB -0.002 40.849 40.800 0.085 0.000 0.951 59 D HN 0.378 nan 8.370 nan 0.000 0.449 60 I N -2.809 117.795 120.570 0.055 0.000 2.595 60 I HA 0.291 4.459 4.170 -0.003 0.000 0.275 60 I C -2.637 173.511 176.117 0.051 0.000 1.092 60 I CA -1.974 59.373 61.300 0.078 0.000 1.145 60 I CB 2.285 40.362 38.000 0.129 0.000 1.276 60 I HN -0.326 nan 8.210 nan 0.000 0.497 61 P HA 0.013 nan 4.420 nan 0.000 0.220 61 P C -0.156 177.316 177.300 0.286 0.000 1.154 61 P CA 0.515 63.553 63.100 -0.103 0.000 0.830 61 P CB 0.154 31.719 31.700 -0.226 0.000 0.803 62 D N 1.307 121.831 120.400 0.208 0.000 2.877 62 D HA 0.123 4.761 4.640 -0.003 0.000 0.220 62 D C 1.219 177.631 176.300 0.185 0.000 1.089 62 D CA 2.106 56.216 54.000 0.184 0.000 0.811 62 D CB -0.061 40.818 40.800 0.131 0.000 1.162 62 D HN 0.206 nan 8.370 nan 0.000 0.513 66 K N 1.228 121.561 120.400 -0.111 0.000 2.313 66 K HA 1.011 5.329 4.320 -0.003 0.000 0.235 66 K C -1.032 175.299 176.600 -0.449 0.000 1.035 66 K CA -1.185 54.938 56.287 -0.273 0.000 0.868 66 K CB 2.594 34.999 32.500 -0.159 0.000 1.232 66 K HN 0.713 nan 8.250 nan 0.000 0.459 67 A N 0.282 122.863 122.820 -0.398 0.000 2.610 67 A HA 0.689 5.007 4.320 -0.003 0.000 0.291 67 A C -1.547 175.999 177.584 -0.062 0.000 1.086 67 A CA -0.647 51.198 52.037 -0.321 0.000 0.677 67 A CB 1.702 20.505 19.000 -0.328 0.000 1.278 67 A HN 0.638 nan 8.150 nan 0.000 0.414 68 S N -0.221 115.533 115.700 0.090 0.000 2.533 68 S HA 0.736 5.204 4.470 -0.003 0.000 0.271 68 S C -1.027 173.749 174.600 0.293 0.000 1.143 68 S CA -0.647 57.630 58.200 0.128 0.000 0.891 68 S CB 1.954 65.169 63.200 0.024 0.000 1.105 68 S HN 1.226 nan 8.310 nan 0.000 0.468 69 R N 2.833 123.408 120.500 0.123 0.000 2.651 69 R HA 0.476 4.814 4.340 -0.003 0.000 0.282 69 R C -1.999 174.307 176.300 0.009 0.000 1.565 69 R CA -2.096 54.029 56.100 0.042 0.000 1.661 69 R CB 0.613 30.794 30.300 -0.198 0.000 1.189 69 R HN 0.583 nan 8.270 nan 0.000 0.621 70 P HA -0.042 nan 4.420 nan 0.000 0.219 70 P C 0.042 177.347 177.300 0.008 0.000 1.150 70 P CA 0.663 63.772 63.100 0.016 0.000 0.814 70 P CB 0.552 32.266 31.700 0.023 0.000 0.787 71 S N -2.001 113.709 115.700 0.018 0.000 2.704 71 S HA 0.236 4.704 4.470 -0.003 0.000 0.296 71 S C 0.896 175.498 174.600 0.002 0.000 1.138 71 S CA -0.645 57.561 58.200 0.010 0.000 0.875 71 S CB 1.528 64.741 63.200 0.022 0.000 1.151 71 S HN -0.121 nan 8.310 nan 0.000 0.500 72 Q N -0.016 119.782 119.800 -0.004 0.000 2.187 72 Q HA -0.009 4.330 4.340 -0.003 0.000 0.199 72 Q C 0.922 176.925 176.000 0.006 0.000 0.957 72 Q CA 1.402 57.196 55.803 -0.015 0.000 0.857 72 Q CB -0.088 28.640 28.738 -0.018 0.000 0.929 72 Q HN 0.728 nan 8.270 nan 0.000 0.453 73 E N 0.579 120.792 120.200 0.022 0.000 2.208 73 E HA -0.064 4.284 4.350 -0.003 0.000 0.193 73 E C 0.279 176.928 176.600 0.082 0.000 0.988 73 E CA 0.466 56.891 56.400 0.041 0.000 0.828 73 E CB 0.226 29.946 29.700 0.033 0.000 0.763 73 E HN 0.237 nan 8.360 nan 0.000 0.478 74 Q N -0.276 119.582 119.800 0.096 0.000 2.342 74 Q HA 0.412 4.750 4.340 -0.003 0.000 0.267 74 Q C -1.535 174.620 176.000 0.258 0.000 1.038 74 Q CA -0.724 55.176 55.803 0.161 0.000 0.832 74 Q CB 0.951 29.762 28.738 0.122 0.000 1.323 74 Q HN 0.027 nan 8.270 nan 0.000 0.448 75 F N 1.672 121.708 119.950 0.143 0.000 2.573 75 F HA 0.558 5.083 4.527 -0.003 0.000 0.316 75 F C -1.620 174.374 175.800 0.323 0.000 1.148 75 F CA -0.913 57.206 58.000 0.198 0.000 0.940 75 F CB 2.207 41.344 39.000 0.227 0.000 1.214 75 F HN 0.506 nan 8.300 nan 0.000 0.448 76 S N 6.250 121.987 115.700 0.062 0.000 2.647 76 S HA 0.547 5.015 4.470 -0.003 0.000 0.300 76 S C -1.297 172.877 174.600 -0.711 0.000 1.129 76 S CA -0.539 57.484 58.200 -0.296 0.000 1.029 76 S CB 1.835 64.949 63.200 -0.145 0.000 1.007 76 S HN 0.627 nan 8.310 nan 0.000 0.484 77 L N 4.579 125.016 121.223 -1.310 0.000 2.290 77 L HA 0.567 4.905 4.340 -0.003 0.000 0.284 77 L C -1.055 175.438 176.870 -0.629 0.000 1.078 77 L CA 0.039 54.212 54.840 -1.110 0.000 0.815 77 L CB 0.152 41.285 42.059 -1.543 0.000 1.162 77 L HN 0.610 nan 8.230 nan 0.000 0.435 78 I N 6.026 126.367 120.570 -0.383 0.000 2.378 78 I HA 0.264 4.432 4.170 -0.003 0.000 0.291 78 I C -0.969 175.032 176.117 -0.194 0.000 0.992 78 I CA -0.697 60.447 61.300 -0.261 0.000 1.154 78 I CB 1.567 39.443 38.000 -0.207 0.000 1.315 78 I HN 0.393 nan 8.210 nan 0.000 0.448 79 L N 6.977 128.073 121.223 -0.212 0.000 2.283 79 L HA 0.289 4.627 4.340 -0.003 0.000 0.281 79 L C 1.244 178.005 176.870 -0.182 0.000 1.033 79 L CA 0.039 54.731 54.840 -0.246 0.000 0.848 79 L CB 0.668 42.576 42.059 -0.251 0.000 1.226 79 L HN 0.503 nan 8.230 nan 0.000 0.429 80 E N 2.290 122.392 120.200 -0.164 0.000 2.006 80 E HA 0.002 4.350 4.350 -0.003 0.000 0.192 80 E C 0.404 176.944 176.600 -0.101 0.000 0.993 80 E CA 1.151 57.482 56.400 -0.116 0.000 0.808 80 E CB 0.216 29.859 29.700 -0.095 0.000 0.764 80 E HN 0.247 nan 8.360 nan 0.000 0.449 81 L N 1.810 122.970 121.223 -0.106 0.000 2.494 81 L HA 0.316 4.654 4.340 -0.003 0.000 0.251 81 L C -0.462 176.353 176.870 -0.092 0.000 1.119 81 L CA -0.365 54.426 54.840 -0.081 0.000 1.026 81 L CB 0.022 42.043 42.059 -0.063 0.000 1.370 81 L HN -0.099 nan 8.230 nan 0.000 0.426 82 A N 2.650 125.417 122.820 -0.089 0.000 2.567 82 A HA 0.364 4.682 4.320 -0.003 0.000 0.240 82 A C 0.758 178.318 177.584 -0.041 0.000 1.053 82 A CA 0.446 52.437 52.037 -0.077 0.000 0.755 82 A CB -0.082 18.886 19.000 -0.055 0.000 0.978 82 A HN 0.700 nan 8.150 nan 0.000 0.507 83 T N 0.129 114.667 114.554 -0.027 0.000 2.864 83 T HA 0.655 5.003 4.350 -0.003 0.000 0.289 83 T C -2.403 172.320 174.700 0.039 0.000 1.082 83 T CA -1.520 60.582 62.100 0.004 0.000 1.009 83 T CB 1.453 70.319 68.868 -0.004 0.000 1.234 83 T HN 0.176 nan 8.240 nan 0.000 0.526 84 P HA -0.064 nan 4.420 nan 0.000 0.215 84 P C 1.705 179.057 177.300 0.086 0.000 1.153 84 P CA 1.197 64.348 63.100 0.084 0.000 0.853 84 P CB -0.198 31.554 31.700 0.087 0.000 0.788 85 S N -0.357 115.386 115.700 0.071 0.000 2.423 85 S HA -0.244 4.224 4.470 -0.003 0.000 0.238 85 S C 1.558 176.228 174.600 0.117 0.000 1.028 85 S CA 1.352 59.598 58.200 0.078 0.000 1.000 85 S CB -1.015 62.224 63.200 0.064 0.000 0.797 85 S HN 0.396 nan 8.310 nan 0.000 0.487 86 Q N 0.767 120.646 119.800 0.131 0.000 2.322 86 Q HA 0.159 4.498 4.340 -0.003 0.000 0.203 86 Q C -0.223 175.947 176.000 0.285 0.000 0.923 86 Q CA 0.125 56.077 55.803 0.249 0.000 0.949 86 Q CB 0.081 28.927 28.738 0.181 0.000 1.039 86 Q HN 0.218 nan 8.270 nan 0.000 0.496 87 T N 0.626 115.287 114.554 0.179 0.000 2.750 87 T HA 0.288 4.636 4.350 -0.003 0.000 0.286 87 T C -0.224 174.544 174.700 0.114 0.000 0.911 87 T CA 0.037 62.232 62.100 0.159 0.000 1.130 87 T CB 0.384 69.324 68.868 0.120 0.000 0.873 87 T HN 0.149 nan 8.240 nan 0.000 0.536 88 S N 2.701 118.465 115.700 0.106 0.000 2.714 88 S HA 0.586 5.054 4.470 -0.003 0.000 0.280 88 S C -1.786 172.739 174.600 -0.125 0.000 1.200 88 S CA -0.714 57.447 58.200 -0.065 0.000 0.900 88 S CB 0.832 63.903 63.200 -0.215 0.000 1.235 88 S HN 0.332 nan 8.310 nan 0.000 0.512 89 V N 2.659 122.419 119.914 -0.256 0.000 2.407 89 V HA 0.498 4.616 4.120 -0.003 0.000 0.291 89 V C -1.562 174.338 176.094 -0.322 0.000 1.018 89 V CA -0.488 61.688 62.300 -0.207 0.000 0.842 89 V CB 0.600 32.348 31.823 -0.125 0.000 0.996 89 V HN 0.736 nan 8.190 nan 0.000 0.426 90 Y N 4.530 124.835 120.300 0.008 0.000 2.350 90 Y HA 0.577 5.125 4.550 -0.003 0.000 0.340 90 Y C -0.169 175.732 175.900 0.002 0.000 1.006 90 Y CA -0.506 57.694 58.100 0.167 0.000 1.166 90 Y CB 0.784 39.469 38.460 0.375 0.000 1.168 90 Y HN 0.501 nan 8.280 nan 0.000 0.502 91 F N 2.522 122.636 119.950 0.274 0.000 2.458 91 F HA 0.491 5.016 4.527 -0.004 0.000 0.336 91 F C -0.009 175.785 175.800 -0.010 0.000 1.114 91 F CA -0.953 57.161 58.000 0.191 0.000 0.987 91 F CB 1.194 40.390 39.000 0.327 0.000 1.130 91 F HN 0.483 nan 8.300 nan 0.000 0.458 92 c N 3.763 122.285 118.600 -0.129 0.000 2.411 92 c HA 0.952 5.520 4.570 -0.003 0.000 0.330 92 c C -0.513 173.478 174.090 -0.164 0.000 1.224 92 c CA -0.269 55.709 56.329 -0.586 0.000 1.770 92 c CB -0.258 41.620 42.510 -1.053 0.000 2.297 92 c HN 0.956 nan 8.230 nan 0.000 0.507 93 A N 4.227 126.960 122.820 -0.145 0.000 2.393 93 A HA 0.776 5.094 4.320 -0.003 0.000 0.306 93 A C -0.341 177.309 177.584 0.109 0.000 1.050 93 A CA -0.214 51.743 52.037 -0.134 0.000 0.724 93 A CB 1.736 20.444 19.000 -0.487 0.000 1.248 93 A HN 1.229 nan 8.150 nan 0.000 0.424 94 S N 0.988 116.755 115.700 0.112 0.000 2.713 94 S HA 0.904 5.373 4.470 -0.003 0.000 0.296 94 S C 0.734 175.298 174.600 -0.061 0.000 1.114 94 S CA 0.962 59.234 58.200 0.120 0.000 0.997 94 S CB 0.954 64.285 63.200 0.219 0.000 1.249 94 S HN 2.776 nan 8.310 nan 0.000 0.534 95 G N -0.041 108.442 108.800 -0.529 0.000 2.466 95 G HA2 0.115 4.073 3.960 -0.003 0.000 0.218 95 G HA3 0.115 4.073 3.960 -0.003 0.000 0.218 95 G C 0.342 174.977 174.900 -0.442 0.000 1.237 95 G CA -0.048 44.371 45.100 -1.135 0.000 0.954 95 G HN 1.432 nan 8.290 nan 0.000 0.580 96 G N -0.049 108.584 108.800 -0.279 0.000 2.631 96 G HA2 0.610 4.569 3.960 -0.003 0.000 0.271 96 G HA3 0.610 4.569 3.960 -0.003 0.000 0.271 96 G C 1.131 176.067 174.900 0.060 0.000 1.302 96 G CA 0.703 45.753 45.100 -0.083 0.000 1.002 96 G HN 1.936 nan 8.290 nan 0.000 0.519 97 G N -1.292 107.544 108.800 0.059 0.000 2.647 97 G HA2 0.297 4.255 3.960 -0.003 0.000 0.234 97 G HA3 0.297 4.255 3.960 -0.003 0.000 0.234 97 G C 0.600 175.535 174.900 0.058 0.000 1.252 97 G CA -0.303 44.876 45.100 0.131 0.000 0.846 97 G HN 0.734 nan 8.290 nan 0.000 0.589 98 R N 0.310 120.908 120.500 0.165 0.000 2.697 98 R HA 0.222 4.560 4.340 -0.003 0.000 0.265 98 R C 1.597 177.754 176.300 -0.239 0.000 1.009 98 R CA 1.092 57.155 56.100 -0.061 0.000 1.099 98 R CB -0.222 30.023 30.300 -0.092 0.000 0.965 98 R HN 1.364 nan 8.270 nan 0.000 0.428 99 G N 1.879 110.419 108.800 -0.433 0.000 2.200 99 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.268 99 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.268 99 G C 0.175 174.794 174.900 -0.468 0.000 0.986 99 G CA 0.928 45.757 45.100 -0.453 0.000 0.677 99 G HN 0.650 nan 8.290 nan 0.000 0.532 100 S N -0.123 115.300 115.700 -0.462 0.000 2.497 100 S HA 0.565 5.033 4.470 -0.003 0.000 0.176 100 S C 1.356 175.797 174.600 -0.265 0.000 1.445 100 S CA -0.340 57.707 58.200 -0.255 0.000 1.092 100 S CB -0.133 62.990 63.200 -0.129 0.000 1.216 100 S HN 0.292 nan 8.310 nan 0.000 0.486 101 Y N 2.164 122.444 120.300 -0.032 0.000 2.256 101 Y HA 0.019 4.568 4.550 -0.002 0.000 0.288 101 Y C 1.929 177.853 175.900 0.039 0.000 1.155 101 Y CA 0.848 58.950 58.100 0.003 0.000 1.203 101 Y CB -0.836 37.629 38.460 0.007 0.000 0.980 101 Y HN 0.715 nan 8.280 nan 0.000 0.530 106 Q N 0.240 120.129 119.800 0.149 0.000 2.306 106 Q HA 0.412 4.751 4.340 -0.003 0.000 0.241 106 Q C -0.777 175.527 176.000 0.506 0.000 0.948 106 Q CA -0.030 55.854 55.803 0.136 0.000 0.886 106 Q CB 0.964 29.657 28.738 -0.075 0.000 1.227 106 Q HN -0.072 nan 8.270 nan 0.000 0.457 107 F N 1.661 121.617 119.950 0.011 0.000 2.382 107 F HA 0.358 4.884 4.527 -0.002 0.000 0.361 107 F C -0.465 175.402 175.800 0.112 0.000 1.109 107 F CA -1.365 56.711 58.000 0.127 0.000 1.031 107 F CB 0.325 39.425 39.000 0.168 0.000 1.234 107 F HN 0.416 nan 8.300 nan 0.000 0.445 108 F N 1.218 121.283 119.950 0.192 0.000 2.406 108 F HA 0.531 5.057 4.527 -0.002 0.000 0.327 108 F C 1.222 177.128 175.800 0.177 0.000 1.153 108 F CA 0.114 58.213 58.000 0.164 0.000 1.218 108 F CB 0.695 39.728 39.000 0.055 0.000 1.215 108 F HN 0.481 nan 8.300 nan 0.000 0.570 109 G N 1.232 110.277 108.800 0.407 0.000 2.491 109 G HA2 0.396 4.355 3.960 -0.003 0.000 0.327 109 G HA3 0.396 4.355 3.960 -0.003 0.000 0.327 109 G C -1.977 173.099 174.900 0.293 0.000 1.189 109 G CA -1.276 43.976 45.100 0.254 0.000 0.956 109 G HN 0.398 nan 8.290 nan 0.000 0.491 110 P HA -0.001 nan 4.420 nan 0.000 0.216 110 P C 0.901 178.165 177.300 -0.061 0.000 1.153 110 P CA 1.837 64.985 63.100 0.081 0.000 0.858 110 P CB 0.032 31.749 31.700 0.028 0.000 0.789 111 G N -1.600 107.066 108.800 -0.223 0.000 2.742 111 G HA2 0.028 3.987 3.960 -0.003 0.000 0.686 111 G HA3 0.028 3.987 3.960 -0.003 0.000 0.686 111 G C -0.987 173.731 174.900 -0.304 0.000 1.220 111 G CA -0.731 43.997 45.100 -0.619 0.000 0.783 111 G HN 0.136 nan 8.290 nan 0.000 0.646 112 T N 2.461 116.895 114.554 -0.199 0.000 2.792 112 T HA 0.613 4.962 4.350 -0.003 0.000 0.280 112 T C 0.444 175.099 174.700 -0.074 0.000 0.990 112 T CA -0.585 61.473 62.100 -0.069 0.000 0.960 112 T CB 1.334 70.259 68.868 0.094 0.000 0.939 112 T HN 0.602 nan 8.240 nan 0.000 0.439 113 R N 2.426 122.802 120.500 -0.206 0.000 2.207 113 R HA 0.543 4.882 4.340 -0.003 0.000 0.334 113 R C -0.998 175.182 176.300 -0.201 0.000 1.013 113 R CA -0.700 55.233 56.100 -0.277 0.000 0.858 113 R CB 0.768 30.714 30.300 -0.591 0.000 1.094 113 R HN 0.391 nan 8.270 nan 0.000 0.457 114 L N 2.735 124.000 121.223 0.070 0.000 2.356 114 L HA 0.503 4.841 4.340 -0.003 0.000 0.277 114 L C -0.706 176.293 176.870 0.216 0.000 0.996 114 L CA 0.086 55.029 54.840 0.173 0.000 0.822 114 L CB 2.213 44.402 42.059 0.217 0.000 1.256 114 L HN 0.537 nan 8.230 nan 0.000 0.413 115 T N 4.034 118.713 114.554 0.208 0.000 2.718 115 T HA 0.933 5.282 4.350 -0.003 0.000 0.267 115 T C -1.337 173.421 174.700 0.097 0.000 0.957 115 T CA -0.333 61.838 62.100 0.118 0.000 1.025 115 T CB 1.560 70.412 68.868 -0.027 0.000 1.355 115 T HN 0.731 nan 8.240 nan 0.000 0.572 116 L N -2.159 119.144 121.223 0.133 0.000 3.089 116 L HA 0.435 4.773 4.340 -0.003 0.000 0.235 116 L C 0.344 177.279 176.870 0.109 0.000 0.991 116 L CA -0.809 54.141 54.840 0.183 0.000 1.052 116 L CB 0.304 42.546 42.059 0.304 0.000 1.489 116 L HN 0.498 nan 8.230 nan 0.000 0.414 117 E N 0.874 121.130 120.200 0.093 0.000 2.058 117 E HA -0.044 4.304 4.350 -0.003 0.000 0.194 117 E C -0.350 176.242 176.600 -0.013 0.000 0.997 117 E CA 2.327 58.744 56.400 0.029 0.000 0.801 117 E CB -0.217 29.488 29.700 0.007 0.000 0.746 117 E HN 0.906 nan 8.360 nan 0.000 0.450 118 D N -2.095 118.284 120.400 -0.035 0.000 2.977 118 D HA 0.119 4.757 4.640 -0.003 0.000 0.220 118 D C -0.004 176.262 176.300 -0.056 0.000 1.267 118 D CA -0.473 53.483 54.000 -0.072 0.000 0.884 118 D CB 0.738 41.466 40.800 -0.120 0.000 1.667 118 D HN -0.115 nan 8.370 nan 0.000 0.536 119 L N 1.086 122.274 121.223 -0.058 0.000 2.661 119 L HA -0.093 4.245 4.340 -0.003 0.000 0.236 119 L C 1.870 178.763 176.870 0.037 0.000 1.176 119 L CA 0.741 55.594 54.840 0.021 0.000 0.836 119 L CB -0.457 41.619 42.059 0.028 0.000 0.960 119 L HN 0.472 nan 8.230 nan 0.000 0.455 120 R N -0.345 120.085 120.500 -0.116 0.000 2.313 120 R HA -0.040 4.299 4.340 -0.003 0.000 0.199 120 R C 1.638 178.006 176.300 0.115 0.000 0.958 120 R CA 0.240 56.344 56.100 0.007 0.000 1.047 120 R CB 0.048 30.264 30.300 -0.140 0.000 0.955 120 R HN 0.548 nan 8.270 nan 0.000 0.481 121 Q N 0.067 119.901 119.800 0.056 0.000 2.398 121 Q HA 0.075 4.414 4.340 -0.003 0.000 0.204 121 Q C 0.207 176.353 176.000 0.242 0.000 0.932 121 Q CA 0.223 56.005 55.803 -0.035 0.000 0.916 121 Q CB 0.629 29.181 28.738 -0.311 0.000 1.024 121 Q HN 0.025 nan 8.270 nan 0.000 0.504 122 V N 2.697 122.850 119.914 0.399 0.000 2.425 122 V HA 0.031 4.150 4.120 -0.003 0.000 0.276 122 V C 0.018 176.357 176.094 0.408 0.000 1.017 122 V CA 0.534 63.130 62.300 0.493 0.000 1.062 122 V CB 0.375 32.448 31.823 0.417 0.000 0.997 122 V HN 0.159 nan 8.190 nan 0.000 0.476 123 T N 7.524 122.323 114.554 0.408 0.000 2.848 123 T HA 0.454 4.802 4.350 -0.003 0.000 0.285 123 T C -2.658 171.946 174.700 -0.159 0.000 0.995 123 T CA -1.469 60.729 62.100 0.163 0.000 0.970 123 T CB 2.153 71.107 68.868 0.142 0.000 0.976 123 T HN 0.305 nan 8.240 nan 0.000 0.441 124 P HA 0.301 nan 4.420 nan 0.000 0.273 124 P C -2.429 174.545 177.300 -0.544 0.000 1.250 124 P CA -1.241 61.142 63.100 -1.195 0.000 0.793 124 P CB 0.022 31.336 31.700 -0.643 0.000 1.011 125 P HA 0.301 nan 4.420 nan 0.000 0.283 125 P C -1.224 176.035 177.300 -0.067 0.000 1.278 125 P CA -0.584 62.465 63.100 -0.085 0.000 0.834 125 P CB 1.223 32.891 31.700 -0.053 0.000 1.150 126 K N 0.499 120.918 120.400 0.032 0.000 2.138 126 K HA 0.502 4.820 4.320 -0.003 0.000 0.263 126 K C -1.394 175.226 176.600 0.032 0.000 0.965 126 K CA -0.758 55.541 56.287 0.020 0.000 0.868 126 K CB 0.979 33.510 32.500 0.052 0.000 1.083 126 K HN 0.199 nan 8.250 nan 0.000 0.443 127 V N 2.782 122.690 119.914 -0.009 0.000 2.577 127 V HA 0.364 4.482 4.120 -0.003 0.000 0.303 127 V C -1.033 175.022 176.094 -0.066 0.000 1.042 127 V CA -0.636 61.645 62.300 -0.032 0.000 0.872 127 V CB 1.930 33.697 31.823 -0.094 0.000 0.998 127 V HN 0.893 nan 8.190 nan 0.000 0.423 128 S N 4.944 120.595 115.700 -0.082 0.000 2.632 128 S HA 0.788 5.256 4.470 -0.003 0.000 0.289 128 S C -0.975 173.281 174.600 -0.573 0.000 1.115 128 S CA -0.745 57.271 58.200 -0.307 0.000 0.889 128 S CB 2.046 65.102 63.200 -0.239 0.000 1.116 128 S HN 0.497 nan 8.310 nan 0.000 0.486 129 L N 1.993 122.740 121.223 -0.793 0.000 2.329 129 L HA 0.711 5.049 4.340 -0.003 0.000 0.279 129 L C -1.471 174.818 176.870 -0.967 0.000 1.014 129 L CA -0.453 54.020 54.840 -0.611 0.000 0.814 129 L CB 1.003 42.925 42.059 -0.229 0.000 1.257 129 L HN 0.588 nan 8.230 nan 0.000 0.424 130 F N -0.070 119.897 119.950 0.027 0.000 2.692 130 F HA 0.506 5.028 4.527 -0.009 0.000 0.320 130 F C -0.440 175.329 175.800 -0.051 0.000 1.123 130 F CA -0.918 57.088 58.000 0.009 0.000 0.961 130 F CB 1.691 40.700 39.000 0.015 0.000 1.383 130 F HN 0.299 nan 8.300 nan 0.000 0.483 131 E N 1.158 121.461 120.200 0.172 0.000 2.224 131 E HA 0.487 4.835 4.350 -0.003 0.000 0.265 131 E C -2.501 174.130 176.600 0.051 0.000 0.878 131 E CA -1.825 54.584 56.400 0.014 0.000 0.759 131 E CB 2.014 31.730 29.700 0.027 0.000 1.164 131 E HN 0.234 nan 8.360 nan 0.000 0.414 132 P HA 0.150 nan 4.420 nan 0.000 0.318 132 P C -0.764 176.542 177.300 0.010 0.000 1.309 132 P CA -0.693 62.411 63.100 0.007 0.000 0.736 132 P CB 0.519 32.212 31.700 -0.012 0.000 1.440 133 S N -2.033 113.671 115.700 0.006 0.000 2.779 133 S HA 0.476 4.945 4.470 -0.003 0.000 0.293 133 S C 0.743 175.348 174.600 0.008 0.000 1.150 133 S CA -0.329 57.880 58.200 0.014 0.000 1.057 133 S CB 0.246 63.456 63.200 0.017 0.000 1.021 133 S HN 0.424 nan 8.310 nan 0.000 0.485 134 K N 2.756 123.163 120.400 0.012 0.000 2.152 134 K HA 0.079 4.397 4.320 -0.003 0.000 0.206 134 K C 2.061 178.667 176.600 0.010 0.000 1.048 134 K CA 1.892 58.184 56.287 0.008 0.000 0.933 134 K CB -1.152 31.357 32.500 0.014 0.000 0.721 134 K HN 1.019 nan 8.250 nan 0.000 0.447 135 A N 1.146 123.974 122.820 0.014 0.000 2.172 135 A HA -0.095 4.223 4.320 -0.003 0.000 0.216 135 A C 1.951 179.540 177.584 0.007 0.000 1.154 135 A CA 1.217 53.262 52.037 0.012 0.000 0.701 135 A CB -0.113 18.896 19.000 0.016 0.000 0.789 135 A HN 0.576 nan 8.150 nan 0.000 0.465 136 E N -0.194 120.009 120.200 0.004 0.000 2.371 136 E HA 0.015 4.364 4.350 -0.003 0.000 0.194 136 E C 0.693 177.292 176.600 -0.002 0.000 1.012 136 E CA 0.478 56.878 56.400 -0.000 0.000 0.860 136 E CB 0.007 29.706 29.700 -0.003 0.000 0.811 136 E HN 0.794 nan 8.360 nan 0.000 0.502 137 I N -3.903 116.666 120.570 -0.001 0.000 3.002 137 I HA 0.503 4.671 4.170 -0.003 0.000 0.310 137 I C 0.721 176.838 176.117 -0.001 0.000 1.087 137 I CA -0.910 60.389 61.300 -0.002 0.000 1.017 137 I CB 1.287 39.285 38.000 -0.005 0.000 1.226 137 I HN -0.275 nan 8.210 nan 0.000 0.443 138 A N 3.257 126.076 122.820 -0.001 0.000 2.072 138 A HA 0.045 4.363 4.320 -0.003 0.000 0.216 138 A C 1.038 178.621 177.584 -0.001 0.000 1.156 138 A CA 0.453 52.490 52.037 -0.000 0.000 0.701 138 A CB -0.700 18.299 19.000 -0.001 0.000 0.816 138 A HN 0.916 nan 8.150 nan 0.000 0.458 139 N N 0.198 118.896 118.700 -0.003 0.000 2.374 139 N HA 0.118 4.856 4.740 -0.003 0.000 0.284 139 N C -0.483 175.025 175.510 -0.004 0.000 1.280 139 N CA -0.368 52.679 53.050 -0.004 0.000 0.963 139 N CB 0.305 38.788 38.487 -0.007 0.000 1.141 139 N HN -0.121 nan 8.380 nan 0.000 0.565 140 K N -0.221 120.175 120.400 -0.007 0.000 2.126 140 K HA 0.005 4.324 4.320 -0.003 0.000 0.257 140 K C 1.124 177.716 176.600 -0.013 0.000 1.007 140 K CA 0.003 56.286 56.287 -0.008 0.000 0.928 140 K CB 0.778 33.273 32.500 -0.009 0.000 1.013 140 K HN 0.807 nan 8.250 nan 0.000 0.473 141 Q N 0.791 120.583 119.800 -0.013 0.000 2.500 141 Q HA -0.434 3.904 4.340 -0.003 0.000 0.225 141 Q C 0.407 176.389 176.000 -0.030 0.000 2.307 141 Q CA 3.673 59.462 55.803 -0.023 0.000 0.918 141 Q CB -1.698 27.017 28.738 -0.038 0.000 0.784 141 Q HN 0.831 nan 8.270 nan 0.000 0.536 142 K N -0.905 119.476 120.400 -0.032 0.000 3.263 142 K HA 0.361 4.679 4.320 -0.003 0.000 0.277 142 K C 0.658 177.232 176.600 -0.043 0.000 1.207 142 K CA 1.132 57.401 56.287 -0.030 0.000 0.818 142 K CB -2.666 29.822 32.500 -0.020 0.000 1.313 142 K HN 2.388 nan 8.250 nan 0.000 0.512 143 A N -1.882 120.899 122.820 -0.065 0.000 2.433 143 A HA 0.164 4.483 4.320 -0.003 0.000 0.685 143 A C 1.588 179.082 177.584 -0.150 0.000 0.139 143 A CA 1.043 53.021 52.037 -0.098 0.000 0.033 143 A CB -2.224 16.735 19.000 -0.068 0.000 3.970 143 A HN 1.814 nan 8.150 nan 0.000 0.547 144 T N 2.244 116.664 114.554 -0.222 0.000 2.555 144 T HA -0.043 4.305 4.350 -0.003 0.000 0.264 144 T C 1.181 175.605 174.700 -0.461 0.000 1.083 144 T CA 1.783 63.667 62.100 -0.360 0.000 1.179 144 T CB -0.245 68.384 68.868 -0.398 0.000 0.863 144 T HN 0.629 nan 8.240 nan 0.000 0.412 145 L N 0.528 121.495 121.223 -0.427 0.000 2.333 145 L HA 0.613 4.951 4.340 -0.003 0.000 0.269 145 L C -1.078 175.791 176.870 -0.002 0.000 1.010 145 L CA -0.972 53.681 54.840 -0.312 0.000 0.818 145 L CB 2.317 44.156 42.059 -0.368 0.000 1.306 145 L HN -0.036 nan 8.230 nan 0.000 0.430 146 V N 1.187 121.185 119.914 0.139 0.000 2.483 146 V HA 0.258 4.376 4.120 -0.003 0.000 0.297 146 V C -0.632 175.639 176.094 0.295 0.000 1.027 146 V CA -0.622 61.839 62.300 0.268 0.000 0.855 146 V CB 1.796 33.782 31.823 0.271 0.000 0.995 146 V HN 0.841 nan 8.190 nan 0.000 0.424 147 c N 7.000 125.766 118.600 0.277 0.000 2.319 147 c HA 0.811 5.379 4.570 -0.003 0.000 0.335 147 c C -0.310 173.862 174.090 0.136 0.000 1.274 147 c CA -0.436 55.919 56.329 0.045 0.000 1.806 147 c CB 0.323 42.673 42.510 -0.266 0.000 2.329 147 c HN 0.829 nan 8.230 nan 0.000 0.524 148 L N 6.777 128.103 121.223 0.172 0.000 2.492 148 L HA 0.654 4.993 4.340 -0.003 0.000 0.258 148 L C -0.003 176.978 176.870 0.185 0.000 1.028 148 L CA 0.003 54.984 54.840 0.235 0.000 0.900 148 L CB 0.839 43.128 42.059 0.384 0.000 1.191 148 L HN 0.805 nan 8.230 nan 0.000 0.459 149 A N 4.619 127.533 122.820 0.157 0.000 2.309 149 A HA 0.823 5.141 4.320 -0.003 0.000 0.290 149 A C -0.032 177.753 177.584 0.336 0.000 1.206 149 A CA -0.307 51.839 52.037 0.182 0.000 0.850 149 A CB 0.192 19.255 19.000 0.106 0.000 1.118 149 A HN 0.821 nan 8.150 nan 0.000 0.523 150 R N 0.737 121.412 120.500 0.292 0.000 2.781 150 R HA 0.745 5.083 4.340 -0.003 0.000 0.269 150 R C 0.386 176.802 176.300 0.193 0.000 1.025 150 R CA -0.085 56.153 56.100 0.230 0.000 0.914 150 R CB 0.426 30.793 30.300 0.113 0.000 1.236 150 R HN 1.900 nan 8.270 nan 0.000 0.465 151 G N -0.016 108.823 108.800 0.064 0.000 2.182 151 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.248 151 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.248 151 G C -0.494 174.498 174.900 0.154 0.000 1.042 151 G CA 0.585 45.726 45.100 0.069 0.000 0.775 151 G HN 0.778 nan 8.290 nan 0.000 0.501 152 F N -1.828 118.216 119.950 0.156 0.000 2.541 152 F HA 0.937 5.461 4.527 -0.005 0.000 0.331 152 F C -0.498 175.557 175.800 0.425 0.000 1.057 152 F CA -3.069 55.032 58.000 0.168 0.000 0.975 152 F CB 1.534 40.564 39.000 0.050 0.000 1.246 152 F HN 0.223 nan 8.300 nan 0.000 0.484 153 F N 1.521 121.781 119.950 0.516 0.000 2.660 153 F HA 0.543 5.068 4.527 -0.004 0.000 0.320 153 F C -3.171 172.853 175.800 0.374 0.000 1.099 153 F CA -1.827 56.408 58.000 0.392 0.000 1.061 153 F CB 1.879 41.062 39.000 0.305 0.000 1.300 153 F HN 0.307 nan 8.300 nan 0.000 0.479 154 P HA 0.220 nan 4.420 nan 0.000 0.281 154 P C -0.809 176.278 177.300 -0.354 0.000 1.281 154 P CA -0.294 62.302 63.100 -0.840 0.000 0.811 154 P CB 0.702 31.813 31.700 -0.981 0.000 1.154 155 D N -0.424 119.662 120.400 -0.523 0.000 2.924 155 D HA -0.105 4.533 4.640 -0.003 0.000 0.239 155 D C -0.511 175.874 176.300 0.141 0.000 1.198 155 D CA 0.325 54.285 54.000 -0.066 0.000 0.958 155 D CB -1.142 39.437 40.800 -0.368 0.000 1.169 155 D HN 0.560 nan 8.370 nan 0.000 0.438 156 H N 0.184 119.204 119.070 -0.083 0.000 2.483 156 H HA 0.297 4.851 4.556 -0.003 0.000 0.224 156 H C -0.020 175.299 175.328 -0.014 0.000 1.690 156 H CA -0.913 55.088 56.048 -0.079 0.000 1.217 156 H CB 0.534 30.213 29.762 -0.137 0.000 1.619 156 H HN 0.183 nan 8.280 nan 0.000 0.528 157 V N -1.014 118.954 119.914 0.090 0.000 2.823 157 V HA 0.553 4.671 4.120 -0.003 0.000 0.312 157 V C -0.460 175.656 176.094 0.035 0.000 1.072 157 V CA -1.163 61.132 62.300 -0.008 0.000 0.937 157 V CB 2.688 34.344 31.823 -0.277 0.000 1.013 157 V HN 0.293 nan 8.190 nan 0.000 0.430 158 E N 2.895 123.112 120.200 0.027 0.000 2.255 158 E HA 0.576 4.925 4.350 -0.003 0.000 0.256 158 E C -0.947 175.666 176.600 0.022 0.000 0.887 158 E CA -0.284 56.149 56.400 0.054 0.000 0.782 158 E CB 2.145 31.907 29.700 0.103 0.000 1.214 158 E HN 0.848 nan 8.360 nan 0.000 0.417 159 L N 2.524 123.759 121.223 0.019 0.000 2.395 159 L HA 0.621 4.960 4.340 -0.003 0.000 0.269 159 L C -0.350 176.535 176.870 0.025 0.000 1.133 159 L CA 0.091 54.920 54.840 -0.019 0.000 0.812 159 L CB 0.646 42.688 42.059 -0.027 0.000 1.125 159 L HN 0.748 nan 8.230 nan 0.000 0.452 160 S N 1.682 117.376 115.700 -0.009 0.000 2.638 160 S HA 0.623 5.091 4.470 -0.003 0.000 0.274 160 S C -1.683 172.964 174.600 0.078 0.000 1.157 160 S CA -0.865 57.412 58.200 0.128 0.000 0.826 160 S CB 1.115 64.521 63.200 0.343 0.000 1.139 160 S HN 0.602 nan 8.310 nan 0.000 0.474 161 W N -0.014 121.382 121.300 0.161 0.000 2.883 161 W HA 0.662 5.325 4.660 0.005 0.000 0.335 161 W C -2.018 174.554 176.519 0.089 0.000 1.083 161 W CA -0.264 57.176 57.345 0.160 0.000 1.233 161 W CB 1.945 31.417 29.460 0.020 0.000 1.412 161 W HN 0.691 nan 8.180 nan 0.000 0.490 162 W N 4.306 125.753 121.300 0.245 0.000 2.521 162 W HA 0.478 5.135 4.660 -0.004 0.000 0.310 162 W C -0.534 176.035 176.519 0.084 0.000 1.000 162 W CA -1.289 56.120 57.345 0.107 0.000 1.353 162 W CB 0.852 30.347 29.460 0.059 0.000 1.276 162 W HN 0.151 nan 8.180 nan 0.000 0.417 163 V N 1.613 121.617 119.914 0.150 0.000 2.406 163 V HA 0.439 4.558 4.120 -0.003 0.000 0.272 163 V C 0.437 176.557 176.094 0.044 0.000 1.043 163 V CA -0.713 61.601 62.300 0.023 0.000 0.915 163 V CB 0.886 32.699 31.823 -0.018 0.000 0.988 163 V HN 0.758 nan 8.190 nan 0.000 0.466 164 N N 3.830 122.527 118.700 -0.004 0.000 2.725 164 N HA -0.146 4.593 4.740 -0.003 0.000 0.249 164 N C 1.075 176.631 175.510 0.077 0.000 1.103 164 N CA 1.795 54.857 53.050 0.020 0.000 0.707 164 N CB -1.460 37.047 38.487 0.032 0.000 1.043 164 N HN 2.007 nan 8.380 nan 0.000 0.553 165 G N -3.557 105.343 108.800 0.167 0.000 2.176 165 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.253 165 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.253 165 G C 0.083 175.207 174.900 0.374 0.000 0.979 165 G CA 0.959 46.203 45.100 0.241 0.000 0.641 165 G HN 0.976 nan 8.290 nan 0.000 0.530 166 K N 0.480 121.007 120.400 0.211 0.000 2.259 166 K HA 0.830 5.148 4.320 -0.003 0.000 0.252 166 K C -0.032 176.333 176.600 -0.391 0.000 0.936 166 K CA 0.049 56.317 56.287 -0.031 0.000 0.810 166 K CB 1.328 33.791 32.500 -0.062 0.000 1.143 166 K HN 0.603 nan 8.250 nan 0.000 0.427 167 E N 1.709 121.263 120.200 -1.078 0.000 2.257 167 E HA 0.330 4.679 4.350 -0.003 0.000 0.278 167 E C 0.018 176.083 176.600 -0.891 0.000 1.049 167 E CA -0.422 55.092 56.400 -1.476 0.000 0.876 167 E CB 0.700 29.358 29.700 -1.736 0.000 1.035 167 E HN 0.525 nan 8.360 nan 0.000 0.419 168 V N 2.719 122.227 119.914 -0.677 0.000 2.966 168 V HA 0.393 4.511 4.120 -0.003 0.000 0.317 168 V C 0.338 176.006 176.094 -0.711 0.000 1.070 168 V CA -0.315 61.651 62.300 -0.557 0.000 1.008 168 V CB 1.649 33.303 31.823 -0.282 0.000 1.070 168 V HN 0.845 nan 8.190 nan 0.000 0.457 169 H N 0.177 119.181 119.070 -0.111 0.000 3.680 169 H HA 0.283 4.837 4.556 -0.003 0.000 0.260 169 H C 0.672 175.952 175.328 -0.080 0.000 1.183 169 H CA 0.316 56.321 56.048 -0.072 0.000 1.159 169 H CB 0.999 30.720 29.762 -0.069 0.000 1.567 169 H HN 0.650 nan 8.280 nan 0.000 0.648 170 S N 0.267 115.959 115.700 -0.014 0.000 2.475 170 S HA 0.433 4.902 4.470 -0.003 0.000 0.281 170 S C 1.303 175.828 174.600 -0.126 0.000 1.198 170 S CA 0.593 58.757 58.200 -0.059 0.000 1.063 170 S CB 0.632 63.790 63.200 -0.069 0.000 0.972 170 S HN 0.715 nan 8.310 nan 0.000 0.486 171 G N 2.920 111.651 108.800 -0.115 0.000 2.179 171 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.260 171 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.260 171 G C 0.055 174.839 174.900 -0.193 0.000 0.977 171 G CA 0.187 45.193 45.100 -0.157 0.000 0.641 171 G HN 0.960 nan 8.290 nan 0.000 0.533 172 V N 0.449 120.271 119.914 -0.154 0.000 2.644 172 V HA 0.736 4.854 4.120 -0.003 0.000 0.295 172 V C 0.691 176.775 176.094 -0.017 0.000 1.053 172 V CA 0.484 62.704 62.300 -0.133 0.000 0.987 172 V CB 1.828 33.637 31.823 -0.024 0.000 1.006 172 V HN 0.621 nan 8.190 nan 0.000 0.472 173 S N 2.443 118.165 115.700 0.037 0.000 2.293 173 S HA 0.312 4.780 4.470 -0.003 0.000 0.154 173 S C -0.198 174.476 174.600 0.123 0.000 1.602 173 S CA -0.494 57.743 58.200 0.061 0.000 1.260 173 S CB 0.234 63.447 63.200 0.022 0.000 1.270 173 S HN 0.839 nan 8.310 nan 0.000 0.416 174 T N 3.370 118.014 114.554 0.150 0.000 2.869 174 T HA 0.246 4.594 4.350 -0.003 0.000 0.295 174 T C -0.031 174.738 174.700 0.116 0.000 0.987 174 T CA -0.389 61.808 62.100 0.161 0.000 1.109 174 T CB 0.517 69.483 68.868 0.164 0.000 0.932 174 T HN 0.476 nan 8.240 nan 0.000 0.518 175 D N 4.107 124.576 120.400 0.115 0.000 2.478 175 D HA -0.000 4.638 4.640 -0.003 0.000 0.234 175 D C -0.732 175.623 176.300 0.093 0.000 1.154 175 D CA -1.369 52.689 54.000 0.096 0.000 0.874 175 D CB 0.761 41.623 40.800 0.104 0.000 1.198 175 D HN 0.315 nan 8.370 nan 0.000 0.455 176 P HA -0.156 nan 4.420 nan 0.000 0.215 176 P C 0.231 177.584 177.300 0.087 0.000 1.157 176 P CA 1.488 64.629 63.100 0.068 0.000 0.868 176 P CB 0.343 32.074 31.700 0.050 0.000 0.788 177 Q N -1.595 118.267 119.800 0.103 0.000 2.462 177 Q HA 0.668 5.006 4.340 -0.003 0.000 0.285 177 Q C -1.350 174.758 176.000 0.180 0.000 1.035 177 Q CA -1.232 54.653 55.803 0.136 0.000 0.799 177 Q CB 1.696 30.508 28.738 0.123 0.000 1.452 177 Q HN -0.031 nan 8.270 nan 0.000 0.404 178 A N 0.629 123.607 122.820 0.262 0.000 2.488 178 A HA 0.458 4.776 4.320 -0.003 0.000 0.249 178 A C -0.394 177.374 177.584 0.306 0.000 1.083 178 A CA 0.493 52.754 52.037 0.374 0.000 0.768 178 A CB -0.631 18.731 19.000 0.603 0.000 1.017 178 A HN 0.846 nan 8.150 nan 0.000 0.496 179 Y N 0.004 120.378 120.300 0.123 0.000 2.320 179 Y HA 0.617 5.165 4.550 -0.003 0.000 0.334 179 Y C 0.680 176.339 175.900 -0.402 0.000 1.055 179 Y CA -0.871 57.187 58.100 -0.070 0.000 1.143 179 Y CB -0.098 38.334 38.460 -0.046 0.000 1.193 179 Y HN 1.306 nan 8.280 nan 0.000 0.477 180 K N 2.546 122.581 120.400 -0.609 0.000 2.237 180 K HA 0.277 4.595 4.320 -0.003 0.000 0.283 180 K C 0.498 176.834 176.600 -0.440 0.000 1.080 180 K CA 0.240 55.983 56.287 -0.906 0.000 0.965 180 K CB -1.127 30.967 32.500 -0.676 0.000 1.098 180 K HN 0.999 nan 8.250 nan 0.000 0.434 181 E N 0.531 120.509 120.200 -0.371 0.000 2.478 181 E HA -0.040 4.308 4.350 -0.003 0.000 0.198 181 E C 0.589 177.087 176.600 -0.170 0.000 1.046 181 E CA 0.766 57.041 56.400 -0.208 0.000 0.870 181 E CB -0.169 29.439 29.700 -0.153 0.000 0.818 181 E HN 0.618 nan 8.360 nan 0.000 0.527 190 Y N 1.532 121.578 120.300 -0.424 0.000 2.485 190 Y HA 0.717 5.264 4.550 -0.004 0.000 0.345 190 Y C 0.335 175.744 175.900 -0.818 0.000 0.998 190 Y CA -0.518 57.149 58.100 -0.721 0.000 1.059 190 Y CB 1.877 39.659 38.460 -1.130 0.000 1.234 190 Y HN 0.817 nan 8.280 nan 0.000 0.461 191 C N 4.363 123.496 119.300 -0.280 0.000 2.507 191 C HA 0.853 5.311 4.460 -0.003 0.000 0.319 191 C C -1.193 173.909 174.990 0.187 0.000 1.208 191 C CA -0.713 58.293 59.018 -0.019 0.000 1.619 191 C CB 0.531 28.255 27.740 -0.026 0.000 2.230 191 C HN 0.771 nan 8.230 nan 0.000 0.492 192 L N 3.932 125.335 121.223 0.299 0.000 2.424 192 L HA 0.871 5.210 4.340 -0.003 0.000 0.258 192 L C -0.869 176.119 176.870 0.196 0.000 0.995 192 L CA 0.265 55.275 54.840 0.283 0.000 0.821 192 L CB 2.478 44.762 42.059 0.375 0.000 1.383 192 L HN 0.816 nan 8.230 nan 0.000 0.410 193 S N 1.054 116.850 115.700 0.160 0.000 2.616 193 S HA 0.596 5.064 4.470 -0.003 0.000 0.276 193 S C -0.973 173.726 174.600 0.165 0.000 1.159 193 S CA -0.569 57.721 58.200 0.150 0.000 1.000 193 S CB 1.067 64.351 63.200 0.140 0.000 1.117 193 S HN 0.762 nan 8.310 nan 0.000 0.464 194 S N 1.447 117.268 115.700 0.201 0.000 2.651 194 S HA 0.824 5.292 4.470 -0.003 0.000 0.291 194 S C -0.715 174.147 174.600 0.437 0.000 1.141 194 S CA -0.687 57.707 58.200 0.323 0.000 1.027 194 S CB 0.982 64.434 63.200 0.420 0.000 1.043 194 S HN 0.696 nan 8.310 nan 0.000 0.530 195 R N 1.720 122.427 120.500 0.344 0.000 2.473 195 R HA 0.483 4.822 4.340 -0.003 0.000 0.303 195 R C -1.610 174.610 176.300 -0.134 0.000 1.002 195 R CA -0.466 55.726 56.100 0.155 0.000 0.884 195 R CB 1.379 31.713 30.300 0.057 0.000 1.173 195 R HN 0.530 nan 8.270 nan 0.000 0.464 196 L N 2.139 123.026 121.223 -0.560 0.000 2.265 196 L HA 0.719 5.057 4.340 -0.003 0.000 0.289 196 L C -0.251 176.287 176.870 -0.554 0.000 1.033 196 L CA -0.100 54.194 54.840 -0.911 0.000 0.814 196 L CB 1.052 41.945 42.059 -1.944 0.000 1.203 196 L HN 0.675 nan 8.230 nan 0.000 0.423 197 R N 4.936 125.219 120.500 -0.363 0.000 2.294 197 R HA 0.784 5.123 4.340 -0.003 0.000 0.319 197 R C -0.632 175.536 176.300 -0.221 0.000 0.984 197 R CA 0.037 55.982 56.100 -0.257 0.000 0.861 197 R CB 0.617 30.812 30.300 -0.176 0.000 1.104 197 R HN 0.953 nan 8.270 nan 0.000 0.451 198 V N -1.070 118.746 119.914 -0.165 0.000 3.182 198 V HA 0.827 4.945 4.120 -0.003 0.000 0.311 198 V C 0.333 176.412 176.094 -0.024 0.000 1.221 198 V CA -0.371 61.863 62.300 -0.109 0.000 1.060 198 V CB 2.060 33.895 31.823 0.021 0.000 1.164 198 V HN 1.066 nan 8.190 nan 0.000 0.466 199 S N 0.512 116.227 115.700 0.025 0.000 2.528 199 S HA 0.560 5.028 4.470 -0.003 0.000 0.277 199 S C 1.257 175.957 174.600 0.168 0.000 1.297 199 S CA 0.022 58.272 58.200 0.084 0.000 1.052 199 S CB 0.903 64.162 63.200 0.098 0.000 0.917 199 S HN 1.790 nan 8.310 nan 0.000 0.492 200 A N 3.924 126.795 122.820 0.085 0.000 1.884 200 A HA -0.157 4.161 4.320 -0.003 0.000 0.219 200 A C 2.284 179.876 177.584 0.012 0.000 1.197 200 A CA 2.474 54.518 52.037 0.012 0.000 0.637 200 A CB -2.014 16.992 19.000 0.009 0.000 0.827 200 A HN 0.874 nan 8.150 nan 0.000 0.450 201 T N -1.137 113.499 114.554 0.137 0.000 2.759 201 T HA -0.171 4.177 4.350 -0.003 0.000 0.269 201 T C 1.567 176.395 174.700 0.213 0.000 1.042 201 T CA 1.584 63.795 62.100 0.186 0.000 1.140 201 T CB -0.410 68.556 68.868 0.163 0.000 0.864 201 T HN 0.480 nan 8.240 nan 0.000 0.455 202 F N 0.533 120.563 119.950 0.133 0.000 2.102 202 F HA -0.030 4.492 4.527 -0.008 0.000 0.298 202 F C 2.184 178.192 175.800 0.347 0.000 1.105 202 F CA 1.106 59.225 58.000 0.199 0.000 1.239 202 F CB -0.258 38.850 39.000 0.181 0.000 0.991 202 F HN 0.307 nan 8.300 nan 0.000 0.474 203 W N 0.516 121.974 121.300 0.264 0.000 2.525 203 W HA -0.157 4.505 4.660 0.002 0.000 0.259 203 W C 0.873 177.425 176.519 0.055 0.000 1.253 203 W CA 1.351 58.756 57.345 0.100 0.000 1.262 203 W CB -0.454 28.907 29.460 -0.165 0.000 1.122 203 W HN 0.224 nan 8.180 nan 0.000 0.607 204 H N -0.105 118.942 119.070 -0.037 0.000 2.586 204 H HA 0.107 4.662 4.556 -0.002 0.000 0.273 204 H C -0.234 175.006 175.328 -0.147 0.000 0.997 204 H CA -0.401 55.533 56.048 -0.191 0.000 1.177 204 H CB 0.144 29.869 29.762 -0.061 0.000 1.471 204 H HN -0.188 nan 8.280 nan 0.000 0.538 205 N N 1.819 120.511 118.700 -0.014 0.000 2.437 205 N HA 0.053 4.791 4.740 -0.003 0.000 0.243 205 N C -1.988 173.501 175.510 -0.036 0.000 1.041 205 N CA -1.826 51.193 53.050 -0.052 0.000 0.940 205 N CB 1.427 39.838 38.487 -0.126 0.000 1.133 205 N HN 0.142 nan 8.380 nan 0.000 0.506 206 P HA -0.038 nan 4.420 nan 0.000 0.226 206 P C 0.885 178.239 177.300 0.091 0.000 1.146 206 P CA 0.886 63.977 63.100 -0.015 0.000 0.773 206 P CB 0.507 32.150 31.700 -0.096 0.000 0.772 207 R N -1.636 118.918 120.500 0.090 0.000 2.200 207 R HA 0.092 4.430 4.340 -0.003 0.000 0.208 207 R C 0.417 176.896 176.300 0.299 0.000 1.033 207 R CA 0.318 56.529 56.100 0.186 0.000 1.000 207 R CB -0.770 29.570 30.300 0.066 0.000 0.906 207 R HN 0.170 nan 8.270 nan 0.000 0.462 208 N N 0.967 119.728 118.700 0.103 0.000 2.497 208 N HA 0.003 4.741 4.740 -0.003 0.000 0.271 208 N C -0.799 174.661 175.510 -0.084 0.000 1.142 208 N CA 0.065 53.015 53.050 -0.167 0.000 0.965 208 N CB 0.703 38.783 38.487 -0.677 0.000 1.077 208 N HN 0.155 nan 8.380 nan 0.000 0.462 209 H N 1.168 119.944 119.070 -0.490 0.000 2.499 209 H HA 0.528 5.084 4.556 -0.000 0.000 0.340 209 H C -1.215 173.765 175.328 -0.581 0.000 1.148 209 H CA -0.511 55.188 56.048 -0.583 0.000 1.215 209 H CB 0.482 29.787 29.762 -0.762 0.000 1.529 209 H HN 0.320 nan 8.280 nan 0.000 0.510 210 F N 2.940 122.561 119.950 -0.548 0.000 2.536 210 F HA 0.411 4.939 4.527 0.002 0.000 0.322 210 F C -0.105 175.556 175.800 -0.231 0.000 1.144 210 F CA -0.774 57.168 58.000 -0.096 0.000 0.924 210 F CB 1.490 40.599 39.000 0.181 0.000 1.181 210 F HN 0.343 nan 8.300 nan 0.000 0.438 211 R N 2.455 123.067 120.500 0.186 0.000 2.439 211 R HA 0.606 4.945 4.340 -0.003 0.000 0.310 211 R C -1.638 174.704 176.300 0.069 0.000 0.955 211 R CA -0.413 55.739 56.100 0.086 0.000 0.853 211 R CB 1.513 31.861 30.300 0.081 0.000 1.171 211 R HN 0.865 nan 8.270 nan 0.000 0.449 212 c N 5.882 124.354 118.600 -0.215 0.000 2.206 212 c HA 0.329 4.897 4.570 -0.003 0.000 0.324 212 c C -0.231 173.659 174.090 -0.333 0.000 1.120 212 c CA -0.401 55.587 56.329 -0.567 0.000 1.546 212 c CB 0.497 42.427 42.510 -0.966 0.000 2.023 212 c HN 0.779 nan 8.230 nan 0.000 0.448 213 Q N 4.864 124.528 119.800 -0.227 0.000 2.271 213 Q HA 0.575 4.913 4.340 -0.003 0.000 0.258 213 Q C -1.489 174.423 176.000 -0.148 0.000 0.936 213 Q CA -0.178 55.512 55.803 -0.188 0.000 0.909 213 Q CB 1.872 30.471 28.738 -0.232 0.000 1.253 213 Q HN 0.663 nan 8.270 nan 0.000 0.440 214 V N 4.002 123.827 119.914 -0.150 0.000 2.513 214 V HA 0.253 4.371 4.120 -0.003 0.000 0.299 214 V C -0.226 175.796 176.094 -0.119 0.000 1.035 214 V CA -0.777 61.444 62.300 -0.132 0.000 0.889 214 V CB 1.831 33.556 31.823 -0.163 0.000 0.988 214 V HN 0.737 nan 8.190 nan 0.000 0.440 215 Q N 3.175 122.913 119.800 -0.102 0.000 2.296 215 Q HA 0.398 4.736 4.340 -0.003 0.000 0.257 215 Q C -1.252 174.612 176.000 -0.227 0.000 0.942 215 Q CA -0.265 55.442 55.803 -0.160 0.000 0.939 215 Q CB 1.491 30.176 28.738 -0.088 0.000 1.198 215 Q HN 0.619 nan 8.270 nan 0.000 0.429 216 F N 3.972 123.654 119.950 -0.446 0.000 2.450 216 F HA 0.381 4.906 4.527 -0.003 0.000 0.332 216 F C -0.640 174.834 175.800 -0.543 0.000 1.093 216 F CA -0.622 57.139 58.000 -0.398 0.000 1.003 216 F CB 0.985 39.832 39.000 -0.255 0.000 1.151 216 F HN 0.437 nan 8.300 nan 0.000 0.474 217 H N 4.171 122.832 119.070 -0.682 0.000 2.658 217 H HA 0.527 5.081 4.556 -0.003 0.000 0.337 217 H C 0.035 174.885 175.328 -0.797 0.000 1.009 217 H CA -0.383 55.370 56.048 -0.492 0.000 1.231 217 H CB 1.409 31.046 29.762 -0.208 0.000 1.508 217 H HN 0.852 nan 8.280 nan 0.000 0.517 218 G N 1.912 110.461 108.800 -0.418 0.000 3.377 218 G HA2 0.184 4.142 3.960 -0.003 0.000 0.182 218 G HA3 0.184 4.142 3.960 -0.003 0.000 0.182 218 G C -0.622 174.243 174.900 -0.058 0.000 1.166 218 G CA -0.553 44.362 45.100 -0.308 0.000 0.771 218 G HN 0.322 nan 8.290 nan 0.000 0.701 219 L N 2.917 124.152 121.223 0.020 0.000 2.678 219 L HA 0.278 4.617 4.340 -0.003 0.000 0.276 219 L C 0.868 177.764 176.870 0.044 0.000 1.142 219 L CA -0.181 54.702 54.840 0.071 0.000 0.961 219 L CB -0.663 41.478 42.059 0.137 0.000 1.291 219 L HN 0.246 nan 8.230 nan 0.000 0.476 220 S N 2.332 118.058 115.700 0.043 0.000 2.589 220 S HA 0.165 4.633 4.470 -0.003 0.000 0.265 220 S C 1.697 176.319 174.600 0.036 0.000 1.342 220 S CA 0.162 58.381 58.200 0.032 0.000 1.005 220 S CB 0.679 63.894 63.200 0.025 0.000 0.909 220 S HN 0.731 nan 8.310 nan 0.000 0.555 221 E N 0.638 120.854 120.200 0.027 0.000 2.219 221 E HA -0.145 4.203 4.350 -0.003 0.000 0.198 221 E C 1.794 178.413 176.600 0.032 0.000 0.998 221 E CA 1.792 58.208 56.400 0.026 0.000 0.818 221 E CB -1.463 28.248 29.700 0.018 0.000 0.741 221 E HN 0.859 nan 8.360 nan 0.000 0.477 222 E N 1.014 121.232 120.200 0.030 0.000 2.489 222 E HA 0.056 4.404 4.350 -0.003 0.000 0.193 222 E C 0.436 177.061 176.600 0.041 0.000 1.057 222 E CA 0.336 56.753 56.400 0.028 0.000 0.866 222 E CB -0.049 29.660 29.700 0.015 0.000 0.916 222 E HN 0.562 nan 8.360 nan 0.000 0.500 223 D N 0.911 121.348 120.400 0.060 0.000 2.380 223 D HA 0.181 4.819 4.640 -0.003 0.000 0.230 223 D C -0.516 175.857 176.300 0.122 0.000 1.154 223 D CA -0.136 53.917 54.000 0.087 0.000 0.859 223 D CB 1.329 42.196 40.800 0.111 0.000 1.045 223 D HN 0.242 nan 8.370 nan 0.000 0.495 224 K N 3.019 123.478 120.400 0.099 0.000 2.349 224 K HA 0.035 4.354 4.320 -0.003 0.000 0.289 224 K C -0.097 176.603 176.600 0.166 0.000 1.064 224 K CA -0.648 55.709 56.287 0.116 0.000 0.947 224 K CB 0.929 33.466 32.500 0.062 0.000 1.007 224 K HN 0.444 nan 8.250 nan 0.000 0.478 225 W N 7.796 129.103 121.300 0.011 0.000 2.266 225 W HA 0.162 4.820 4.660 -0.003 0.000 0.317 225 W C -2.051 174.473 176.519 0.009 0.000 1.310 225 W CA -1.969 55.384 57.345 0.013 0.000 1.207 225 W CB 0.877 30.348 29.460 0.018 0.000 1.199 225 W HN 0.512 nan 8.180 nan 0.000 0.544 226 P HA -0.037 nan 4.420 nan 0.000 0.266 226 P C -0.279 176.870 177.300 -0.252 0.000 1.215 226 P CA 0.398 63.265 63.100 -0.388 0.000 0.763 226 P CB 0.733 32.132 31.700 -0.501 0.000 0.806 227 E N 1.846 122.015 120.200 -0.052 0.000 2.480 227 E HA 0.177 4.525 4.350 -0.003 0.000 0.258 227 E C 1.210 177.821 176.600 0.017 0.000 0.984 227 E CA 1.180 57.604 56.400 0.040 0.000 0.930 227 E CB 0.324 30.045 29.700 0.035 0.000 0.936 227 E HN 0.815 nan 8.360 nan 0.000 0.466 228 G N 2.346 111.195 108.800 0.082 0.000 3.617 228 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.217 228 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.217 228 G C -0.252 174.721 174.900 0.121 0.000 0.967 228 G CA 0.309 45.447 45.100 0.063 0.000 0.878 228 G HN 0.698 nan 8.290 nan 0.000 0.439 229 S N -0.070 115.777 115.700 0.246 0.000 2.579 229 S HA 0.768 5.236 4.470 -0.003 0.000 0.272 229 S C -3.495 171.315 174.600 0.349 0.000 1.141 229 S CA -1.315 57.056 58.200 0.285 0.000 0.843 229 S CB 2.374 65.759 63.200 0.309 0.000 1.122 229 S HN 0.067 nan 8.310 nan 0.000 0.468 230 P HA 0.223 nan 4.420 nan 0.000 0.268 230 P C -0.906 176.176 177.300 -0.364 0.000 1.204 230 P CA -0.214 62.855 63.100 -0.052 0.000 0.768 230 P CB 0.361 32.031 31.700 -0.050 0.000 0.842 231 K N 5.146 125.156 120.400 -0.650 0.000 2.234 231 K HA 0.225 4.543 4.320 -0.003 0.000 0.282 231 K C -1.965 174.232 176.600 -0.671 0.000 1.039 231 K CA -1.936 53.608 56.287 -1.237 0.000 0.928 231 K CB 0.245 32.188 32.500 -0.929 0.000 1.039 231 K HN 0.324 nan 8.250 nan 0.000 0.470 232 P HA -0.052 nan 4.420 nan 0.000 0.262 232 P C 0.420 177.630 177.300 -0.151 0.000 1.455 232 P CA 0.044 62.976 63.100 -0.279 0.000 1.217 232 P CB 0.575 32.184 31.700 -0.152 0.000 1.625 233 V N 3.117 122.953 119.914 -0.129 0.000 3.041 233 V HA -0.052 4.066 4.120 -0.003 0.000 0.260 233 V C 0.779 176.859 176.094 -0.023 0.000 1.105 233 V CA 1.098 63.355 62.300 -0.072 0.000 1.125 233 V CB -0.695 31.084 31.823 -0.074 0.000 0.730 233 V HN 0.390 nan 8.190 nan 0.000 0.479 234 T N 1.219 115.769 114.554 -0.007 0.000 2.923 234 T HA -0.037 4.311 4.350 -0.003 0.000 0.309 234 T C 0.499 175.242 174.700 0.072 0.000 1.059 234 T CA 0.973 63.085 62.100 0.021 0.000 1.133 234 T CB 0.931 69.800 68.868 0.002 0.000 1.053 234 T HN 0.648 nan 8.240 nan 0.000 0.530 235 Q N 1.539 121.350 119.800 0.018 0.000 2.274 235 Q HA 0.243 4.581 4.340 -0.003 0.000 0.172 235 Q C 0.503 176.471 176.000 -0.053 0.000 0.613 235 Q CA -0.333 55.458 55.803 -0.019 0.000 0.789 235 Q CB 0.555 29.270 28.738 -0.038 0.000 1.125 235 Q HN 0.616 nan 8.270 nan 0.000 0.501 236 N N 0.887 119.544 118.700 -0.072 0.000 2.469 236 N HA 0.379 5.117 4.740 -0.003 0.000 0.253 236 N C -1.418 174.029 175.510 -0.105 0.000 0.970 236 N CA -0.124 52.867 53.050 -0.098 0.000 0.940 236 N CB 0.763 39.184 38.487 -0.109 0.000 1.128 236 N HN 0.035 nan 8.380 nan 0.000 0.503 237 I N 1.473 121.975 120.570 -0.115 0.000 2.793 237 I HA 0.444 4.612 4.170 -0.003 0.000 0.313 237 I C 0.128 176.163 176.117 -0.137 0.000 0.998 237 I CA -0.442 60.786 61.300 -0.120 0.000 1.140 237 I CB 1.810 39.734 38.000 -0.128 0.000 1.327 237 I HN 0.448 nan 8.210 nan 0.000 0.491 238 S N 1.575 117.198 115.700 -0.128 0.000 2.552 238 S HA 0.903 5.371 4.470 -0.003 0.000 0.272 238 S C -1.242 173.289 174.600 -0.115 0.000 1.150 238 S CA -0.863 57.252 58.200 -0.141 0.000 0.849 238 S CB 1.409 64.517 63.200 -0.153 0.000 1.113 238 S HN 0.948 nan 8.310 nan 0.000 0.458 239 A N 1.405 124.145 122.820 -0.133 0.000 2.330 239 A HA 0.834 5.152 4.320 -0.003 0.000 0.313 239 A C -0.470 177.063 177.584 -0.086 0.000 1.124 239 A CA -0.645 51.327 52.037 -0.109 0.000 0.774 239 A CB 0.923 19.830 19.000 -0.154 0.000 1.198 239 A HN 0.823 nan 8.150 nan 0.000 0.465 240 E N 0.349 120.531 120.200 -0.030 0.000 2.320 240 E HA 0.822 5.170 4.350 -0.003 0.000 0.264 240 E C -0.445 176.175 176.600 0.034 0.000 0.923 240 E CA -0.856 55.525 56.400 -0.032 0.000 0.796 240 E CB 2.426 32.158 29.700 0.053 0.000 1.262 240 E HN 1.034 nan 8.360 nan 0.000 0.428 241 A N 0.507 123.329 122.820 0.004 0.000 2.586 241 A HA 0.642 4.961 4.320 -0.003 0.000 0.290 241 A C -2.144 175.606 177.584 0.277 0.000 1.086 241 A CA -0.823 51.348 52.037 0.224 0.000 0.665 241 A CB 0.608 19.768 19.000 0.265 0.000 1.279 241 A HN 0.569 nan 8.150 nan 0.000 0.423 242 W N -0.668 120.781 121.300 0.248 0.000 3.307 242 W HA 0.619 5.275 4.660 -0.006 0.000 0.325 242 W C 0.815 177.356 176.519 0.037 0.000 1.255 242 W CA 0.108 57.627 57.345 0.291 0.000 1.006 242 W CB 0.637 30.197 29.460 0.166 0.000 1.608 242 W HN 1.092 nan 8.180 nan 0.000 0.620 243 G N 0.152 109.146 108.800 0.323 0.000 2.432 243 G HA2 0.511 4.469 3.960 -0.003 0.000 0.257 243 G HA3 0.511 4.469 3.960 -0.003 0.000 0.257 243 G C -0.771 173.884 174.900 -0.408 0.000 1.238 243 G CA -0.593 44.364 45.100 -0.238 0.000 0.838 243 G HN 0.607 nan 8.290 nan 0.000 0.547 244 R N 1.135 121.181 120.500 -0.757 0.000 2.229 244 R HA 0.785 5.123 4.340 -0.003 0.000 0.332 244 R C 0.722 176.869 176.300 -0.255 0.000 0.989 244 R CA -0.023 55.827 56.100 -0.417 0.000 0.842 244 R CB 0.193 30.262 30.300 -0.385 0.000 1.119 244 R HN 1.955 nan 8.270 nan 0.000 0.456 245 A N 1.770 124.468 122.820 -0.203 0.000 2.630 245 A HA 0.361 4.679 4.320 -0.003 0.000 0.231 245 A C 0.774 178.154 177.584 -0.341 0.000 1.023 245 A CA 0.844 52.766 52.037 -0.191 0.000 0.773 245 A CB -0.900 18.011 19.000 -0.148 0.000 0.923 245 A HN 1.336 nan 8.150 nan 0.000 0.497 246 D N 0.000 120.246 120.400 -0.256 0.000 6.856 246 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 246 D CA 0.000 53.804 54.000 -0.327 0.000 0.868 246 D CB 0.000 40.776 40.800 -0.040 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683