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 2qmz_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGKKVLIVYA HQEPKSFNGS LKNVAVDELS RQGCTVTVSD LYAMNFEPRA DATA SEQUENCE TDKDITGTLS NPEVFNYGVE THEAYKQRSL ASDITDEQKK VREADLVIFQ DATA SEQUENCE FPLYWFSVPA ILKGWMDRVL CQGFAFDIPG FYDSGLLQGK LALLSVTTGG DATA SEQUENCE TAEMYTKTGV NGDSRYFLWP LQHGTLHFCG FKVLAPQISF APEIASEEER DATA SEQUENCE KGMVAAWSQR LQTIWKEEPI PCTAHWHFGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.507 177.584 -0.128 0.000 1.274 1 A CA 0.000 51.975 52.037 -0.103 0.000 0.836 1 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 2 G N 0.339 109.039 108.800 -0.167 0.000 2.801 2 G HA2 0.074 4.038 3.960 0.006 0.000 0.686 2 G HA3 0.074 4.038 3.960 0.006 0.000 0.686 2 G C -0.726 174.024 174.900 -0.250 0.000 1.507 2 G CA 0.027 45.015 45.100 -0.188 0.000 0.980 2 G HN 0.606 nan 8.290 nan 0.000 0.589 3 K N 0.682 120.905 120.400 -0.295 0.000 2.395 3 K HA 0.548 4.872 4.320 0.006 0.000 0.247 3 K C -0.142 176.403 176.600 -0.092 0.000 0.973 3 K CA -0.850 55.245 56.287 -0.321 0.000 0.828 3 K CB 2.379 34.367 32.500 -0.854 0.000 1.272 3 K HN 0.572 nan 8.250 nan 0.000 0.439 4 K N 1.254 121.655 120.400 0.002 0.000 2.274 4 K HA 0.501 4.825 4.320 0.006 0.000 0.262 4 K C -0.807 175.888 176.600 0.158 0.000 0.961 4 K CA -0.787 55.542 56.287 0.072 0.000 0.833 4 K CB 1.895 34.430 32.500 0.059 0.000 1.102 4 K HN 0.191 nan 8.250 nan 0.000 0.436 5 V N 4.104 124.105 119.914 0.145 0.000 2.540 5 V HA 0.377 4.501 4.120 0.006 0.000 0.302 5 V C -0.991 175.141 176.094 0.064 0.000 1.035 5 V CA -1.032 61.349 62.300 0.136 0.000 0.873 5 V CB 1.716 33.622 31.823 0.137 0.000 0.992 5 V HN 0.557 nan 8.190 nan 0.000 0.428 6 L N 6.271 127.514 121.223 0.032 0.000 2.333 6 L HA 0.737 5.081 4.340 0.006 0.000 0.280 6 L C -0.994 175.809 176.870 -0.112 0.000 1.004 6 L CA 0.008 54.841 54.840 -0.011 0.000 0.820 6 L CB 1.370 43.448 42.059 0.030 0.000 1.247 6 L HN 0.517 nan 8.230 nan 0.000 0.416 7 I N 6.066 126.573 120.570 -0.106 0.000 2.330 7 I HA 0.341 4.515 4.170 0.006 0.000 0.289 7 I C -0.414 175.596 176.117 -0.179 0.000 1.001 7 I CA -0.349 60.866 61.300 -0.142 0.000 1.193 7 I CB 1.743 39.708 38.000 -0.058 0.000 1.345 7 I HN 0.262 nan 8.210 nan 0.000 0.461 8 V N 7.434 127.140 119.914 -0.346 0.000 2.334 8 V HA 0.187 4.311 4.120 0.006 0.000 0.267 8 V C -0.584 175.442 176.094 -0.114 0.000 1.040 8 V CA -0.714 61.349 62.300 -0.397 0.000 0.866 8 V CB 0.123 31.449 31.823 -0.828 0.000 1.019 8 V HN 0.507 nan 8.190 nan 0.000 0.468 9 Y N 4.463 124.669 120.300 -0.158 0.000 2.330 9 Y HA 0.668 5.222 4.550 0.006 0.000 0.336 9 Y C 0.224 176.118 175.900 -0.010 0.000 1.036 9 Y CA -1.072 57.006 58.100 -0.036 0.000 1.125 9 Y CB 1.518 39.977 38.460 -0.002 0.000 1.194 9 Y HN 0.584 nan 8.280 nan 0.000 0.469 10 A N 6.762 129.355 122.820 -0.378 0.000 3.030 10 A HA 0.402 4.725 4.320 0.006 0.000 0.335 10 A C -1.525 175.951 177.584 -0.180 0.000 1.089 10 A CA -0.336 51.505 52.037 -0.327 0.000 0.807 10 A CB -0.208 18.651 19.000 -0.235 0.000 1.099 10 A HN 0.838 nan 8.150 nan 0.000 0.474 11 H N 0.645 119.461 119.070 -0.422 0.000 3.029 11 H HA 0.255 4.814 4.556 0.006 0.000 0.358 11 H C 0.013 175.206 175.328 -0.225 0.000 1.129 11 H CA -0.239 55.651 56.048 -0.262 0.000 1.230 11 H CB 1.901 31.483 29.762 -0.299 0.000 1.827 11 H HN 0.478 nan 8.280 nan 0.000 0.530 12 Q N 1.436 120.916 119.800 -0.533 0.000 2.230 12 Q HA -0.037 4.307 4.340 0.006 0.000 0.202 12 Q C 0.060 176.098 176.000 0.063 0.000 0.963 12 Q CA 0.923 56.483 55.803 -0.405 0.000 0.866 12 Q CB 0.403 28.787 28.738 -0.591 0.000 0.931 12 Q HN 0.358 nan 8.270 nan 0.000 0.452 13 E N 0.257 120.683 120.200 0.377 0.000 2.113 13 E HA 0.173 4.527 4.350 0.006 0.000 0.273 13 E C -2.147 174.564 176.600 0.186 0.000 0.924 13 E CA -2.692 53.852 56.400 0.240 0.000 0.764 13 E CB 1.258 31.084 29.700 0.210 0.000 1.104 13 E HN -0.173 nan 8.360 nan 0.000 0.406 14 P HA -0.102 nan 4.420 nan 0.000 0.218 14 P C 0.005 177.327 177.300 0.036 0.000 1.149 14 P CA 1.286 64.449 63.100 0.105 0.000 0.817 14 P CB 0.272 32.017 31.700 0.076 0.000 0.785 15 K N -0.231 120.187 120.400 0.030 0.000 2.505 15 K HA 0.093 4.417 4.320 0.006 0.000 0.192 15 K C 0.889 177.487 176.600 -0.005 0.000 1.025 15 K CA 0.036 56.330 56.287 0.012 0.000 1.086 15 K CB -0.169 32.345 32.500 0.024 0.000 0.840 15 K HN 0.247 nan 8.250 nan 0.000 0.514 16 S N -0.327 115.339 115.700 -0.057 0.000 2.608 16 S HA 0.062 4.536 4.470 0.006 0.000 0.261 16 S C 0.895 175.454 174.600 -0.069 0.000 1.314 16 S CA -0.736 57.383 58.200 -0.135 0.000 0.992 16 S CB 0.449 63.291 63.200 -0.597 0.000 0.935 16 S HN 0.200 nan 8.310 nan 0.000 0.564 17 F N 1.575 121.430 119.950 -0.159 0.000 2.171 17 F HA -0.069 4.462 4.527 0.006 0.000 0.300 17 F C 2.241 177.980 175.800 -0.103 0.000 1.090 17 F CA 1.760 59.701 58.000 -0.099 0.000 1.293 17 F CB -0.583 38.371 39.000 -0.076 0.000 1.013 17 F HN 0.640 nan 8.300 nan 0.000 0.486 18 N N 0.319 118.972 118.700 -0.078 0.000 2.120 18 N HA -0.144 4.600 4.740 0.006 0.000 0.188 18 N C 2.114 177.647 175.510 0.039 0.000 1.024 18 N CA 1.336 54.361 53.050 -0.042 0.000 0.852 18 N CB -0.782 37.734 38.487 0.050 0.000 1.003 18 N HN 0.456 nan 8.380 nan 0.000 0.424 19 G N 0.287 109.091 108.800 0.008 0.000 2.422 19 G HA2 -0.194 3.770 3.960 0.006 0.000 0.218 19 G HA3 -0.194 3.770 3.960 0.006 0.000 0.218 19 G C 1.761 176.575 174.900 -0.144 0.000 1.146 19 G CA 0.808 45.899 45.100 -0.015 0.000 0.769 19 G HN 0.249 nan 8.290 nan 0.000 0.547 20 S N 0.347 115.945 115.700 -0.169 0.000 2.368 20 S HA 0.032 4.506 4.470 0.006 0.000 0.224 20 S C 2.295 176.778 174.600 -0.195 0.000 1.029 20 S CA 0.636 58.722 58.200 -0.190 0.000 0.988 20 S CB -0.208 62.853 63.200 -0.231 0.000 0.838 20 S HN 0.311 nan 8.310 nan 0.000 0.462 21 L N 1.437 122.500 121.223 -0.267 0.000 2.046 21 L HA -0.110 4.234 4.340 0.006 0.000 0.208 21 L C 2.734 179.655 176.870 0.086 0.000 1.077 21 L CA 1.147 55.921 54.840 -0.109 0.000 0.747 21 L CB -0.478 41.390 42.059 -0.319 0.000 0.896 21 L HN 0.241 nan 8.230 nan 0.000 0.432 22 K N 0.515 120.892 120.400 -0.038 0.000 2.057 22 K HA -0.158 4.166 4.320 0.006 0.000 0.206 22 K C 1.739 178.268 176.600 -0.117 0.000 1.050 22 K CA 1.373 57.610 56.287 -0.083 0.000 0.935 22 K CB -0.134 32.146 32.500 -0.366 0.000 0.715 22 K HN 0.305 nan 8.250 nan 0.000 0.439 23 N N 0.883 119.494 118.700 -0.148 0.000 2.166 23 N HA -0.121 4.623 4.740 0.006 0.000 0.186 23 N C 1.872 177.326 175.510 -0.093 0.000 1.019 23 N CA 0.869 53.844 53.050 -0.124 0.000 0.856 23 N CB -0.296 38.121 38.487 -0.117 0.000 0.993 23 N HN -0.014 nan 8.380 nan 0.000 0.426 24 V N 1.325 121.195 119.914 -0.074 0.000 2.515 24 V HA -0.122 4.002 4.120 0.006 0.000 0.250 24 V C 2.269 178.268 176.094 -0.158 0.000 1.058 24 V CA 1.597 63.843 62.300 -0.090 0.000 1.064 24 V CB -0.670 31.125 31.823 -0.046 0.000 0.675 24 V HN 0.281 nan 8.190 nan 0.000 0.461 25 A N -0.482 122.256 122.820 -0.136 0.000 1.897 25 A HA -0.109 4.215 4.320 0.006 0.000 0.215 25 A C 2.350 179.842 177.584 -0.153 0.000 1.181 25 A CA 1.719 53.623 52.037 -0.222 0.000 0.620 25 A CB -0.516 18.445 19.000 -0.066 0.000 0.821 25 A HN 0.316 nan 8.150 nan 0.000 0.443 26 V N 0.843 120.695 119.914 -0.103 0.000 2.295 26 V HA -0.245 3.879 4.120 0.006 0.000 0.246 26 V C 2.183 178.231 176.094 -0.077 0.000 1.049 26 V CA 2.290 64.542 62.300 -0.081 0.000 1.024 26 V CB -0.796 30.979 31.823 -0.079 0.000 0.648 26 V HN 0.509 nan 8.190 nan 0.000 0.447 27 D N -0.218 120.131 120.400 -0.086 0.000 2.084 27 D HA -0.191 4.452 4.640 0.006 0.000 0.194 27 D C 2.200 178.452 176.300 -0.079 0.000 0.990 27 D CA 1.655 55.611 54.000 -0.074 0.000 0.826 27 D CB -0.205 40.552 40.800 -0.073 0.000 0.971 27 D HN 0.469 nan 8.370 nan 0.000 0.453 28 E N 0.874 121.005 120.200 -0.115 0.000 2.077 28 E HA -0.092 4.262 4.350 0.006 0.000 0.193 28 E C 2.259 178.806 176.600 -0.089 0.000 0.989 28 E CA 0.762 57.088 56.400 -0.123 0.000 0.800 28 E CB -0.451 29.128 29.700 -0.203 0.000 0.746 28 E HN 0.249 nan 8.360 nan 0.000 0.452 29 L N -0.061 121.107 121.223 -0.092 0.000 2.156 29 L HA -0.063 4.281 4.340 0.006 0.000 0.208 29 L C 2.607 179.483 176.870 0.009 0.000 1.095 29 L CA 1.162 55.991 54.840 -0.018 0.000 0.770 29 L CB -0.464 41.584 42.059 -0.018 0.000 0.914 29 L HN 0.148 nan 8.230 nan 0.000 0.439 30 S N -0.038 115.651 115.700 -0.018 0.000 2.383 30 S HA -0.190 4.283 4.470 0.006 0.000 0.227 30 S C 2.199 176.792 174.600 -0.012 0.000 1.026 30 S CA 1.054 59.247 58.200 -0.012 0.000 0.981 30 S CB -0.114 63.072 63.200 -0.023 0.000 0.818 30 S HN 0.319 nan 8.310 nan 0.000 0.472 31 R N 0.393 120.881 120.500 -0.020 0.000 2.096 31 R HA -0.016 4.328 4.340 0.006 0.000 0.235 31 R C 2.249 178.545 176.300 -0.008 0.000 1.127 31 R CA 1.552 57.641 56.100 -0.018 0.000 0.968 31 R CB -0.247 30.036 30.300 -0.028 0.000 0.861 31 R HN 0.523 nan 8.270 nan 0.000 0.440 32 Q N -1.187 118.617 119.800 0.006 0.000 2.436 32 Q HA 0.008 4.352 4.340 0.006 0.000 0.209 32 Q C 0.817 176.824 176.000 0.011 0.000 0.965 32 Q CA 0.831 56.649 55.803 0.025 0.000 0.910 32 Q CB 0.482 29.269 28.738 0.082 0.000 0.980 32 Q HN 0.695 nan 8.270 nan 0.000 0.491 33 G N -0.272 108.529 108.800 0.003 0.000 2.176 33 G HA2 -0.244 3.720 3.960 0.006 0.000 0.232 33 G HA3 -0.244 3.720 3.960 0.006 0.000 0.232 33 G C 0.150 175.042 174.900 -0.015 0.000 0.986 33 G CA -0.216 44.876 45.100 -0.012 0.000 0.643 33 G HN 0.345 nan 8.290 nan 0.000 0.522 34 C N 1.438 120.746 119.300 0.014 0.000 2.657 34 C HA 0.583 5.047 4.460 0.006 0.000 0.404 34 C C 1.289 176.293 174.990 0.022 0.000 1.291 34 C CA 0.292 59.325 59.018 0.026 0.000 2.218 34 C CB 0.640 28.461 27.740 0.135 0.000 2.687 34 C HN 0.503 nan 8.230 nan 0.000 0.634 35 T N 2.683 117.247 114.554 0.017 0.000 2.737 35 T HA 0.408 4.762 4.350 0.006 0.000 0.296 35 T C -0.146 174.578 174.700 0.039 0.000 0.922 35 T CA -0.028 62.084 62.100 0.019 0.000 1.079 35 T CB 0.292 69.167 68.868 0.012 0.000 0.892 35 T HN 0.472 nan 8.240 nan 0.000 0.514 36 V N 4.135 124.066 119.914 0.028 0.000 2.604 36 V HA 0.627 4.751 4.120 0.006 0.000 0.305 36 V C 0.134 176.239 176.094 0.019 0.000 1.043 36 V CA -0.735 61.580 62.300 0.025 0.000 0.888 36 V CB 2.284 34.112 31.823 0.008 0.000 0.995 36 V HN 0.914 nan 8.190 nan 0.000 0.429 37 T N 3.341 117.908 114.554 0.020 0.000 2.893 37 T HA 0.658 5.012 4.350 0.006 0.000 0.293 37 T C -0.867 173.837 174.700 0.007 0.000 1.027 37 T CA -0.481 61.633 62.100 0.022 0.000 0.988 37 T CB 1.962 70.856 68.868 0.044 0.000 1.043 37 T HN 0.355 nan 8.240 nan 0.000 0.461 38 V N 2.189 122.106 119.914 0.006 0.000 2.487 38 V HA 0.520 4.644 4.120 0.006 0.000 0.298 38 V C -0.131 175.977 176.094 0.024 0.000 1.028 38 V CA -0.764 61.533 62.300 -0.005 0.000 0.860 38 V CB 2.065 33.870 31.823 -0.030 0.000 0.991 38 V HN 0.943 nan 8.190 nan 0.000 0.427 39 S N 2.939 118.645 115.700 0.009 0.000 2.488 39 S HA 0.219 4.693 4.470 0.006 0.000 0.310 39 S C -0.202 174.425 174.600 0.045 0.000 1.093 39 S CA -0.356 57.856 58.200 0.021 0.000 1.129 39 S CB 0.206 63.391 63.200 -0.026 0.000 0.989 39 S HN 0.802 nan 8.310 nan 0.000 0.479 40 D N 4.370 124.846 120.400 0.126 0.000 2.517 40 D HA 0.156 4.800 4.640 0.006 0.000 0.220 40 D C 1.365 177.752 176.300 0.145 0.000 1.158 40 D CA -0.254 53.893 54.000 0.244 0.000 0.992 40 D CB 0.095 41.058 40.800 0.271 0.000 1.058 40 D HN 0.443 nan 8.370 nan 0.000 0.516 41 L N 2.395 123.622 121.223 0.008 0.000 2.021 41 L HA -0.292 4.052 4.340 0.006 0.000 0.215 41 L C 1.746 178.620 176.870 0.006 0.000 1.074 41 L CA 1.365 56.171 54.840 -0.057 0.000 0.760 41 L CB -0.704 41.188 42.059 -0.279 0.000 0.889 41 L HN 0.415 nan 8.230 nan 0.000 0.433 42 Y N -0.037 120.300 120.300 0.063 0.000 2.200 42 Y HA -0.172 4.382 4.550 0.007 0.000 0.290 42 Y C 2.682 178.644 175.900 0.102 0.000 1.137 42 Y CA 1.145 59.287 58.100 0.070 0.000 1.163 42 Y CB -0.747 37.725 38.460 0.020 0.000 0.988 42 Y HN 0.121 nan 8.280 nan 0.000 0.518 43 A N -0.444 122.541 122.820 0.274 0.000 2.015 43 A HA -0.168 4.156 4.320 0.006 0.000 0.219 43 A C 2.052 179.739 177.584 0.171 0.000 1.163 43 A CA 1.672 53.831 52.037 0.204 0.000 0.646 43 A CB -0.724 18.392 19.000 0.192 0.000 0.806 43 A HN 0.486 nan 8.150 nan 0.000 0.448 44 M N -1.380 118.329 119.600 0.182 0.000 2.541 44 M HA 0.099 4.583 4.480 0.006 0.000 0.252 44 M C 0.561 176.970 176.300 0.182 0.000 1.125 44 M CA 0.124 55.534 55.300 0.184 0.000 1.091 44 M CB 0.059 32.798 32.600 0.232 0.000 1.420 44 M HN 0.439 nan 8.290 nan 0.000 0.486 45 N N 1.262 120.071 118.700 0.182 0.000 2.740 45 N HA -0.208 4.536 4.740 0.006 0.000 0.248 45 N C -0.711 174.885 175.510 0.144 0.000 1.062 45 N CA 0.250 53.392 53.050 0.153 0.000 0.704 45 N CB -0.943 37.611 38.487 0.112 0.000 0.968 45 N HN 0.279 nan 8.380 nan 0.000 0.547 46 F N 1.693 121.663 119.950 0.034 0.000 2.623 46 F HA -0.022 4.508 4.527 0.006 0.000 0.386 46 F C 1.118 176.936 175.800 0.031 0.000 1.068 46 F CA 0.206 58.233 58.000 0.045 0.000 1.265 46 F CB 0.483 39.521 39.000 0.063 0.000 1.026 46 F HN 0.134 nan 8.300 nan 0.000 0.568 47 E N 8.160 127.977 120.200 -0.637 0.000 2.166 47 E HA 0.206 4.560 4.350 0.006 0.000 0.279 47 E C -2.258 174.149 176.600 -0.321 0.000 1.095 47 E CA -1.887 54.273 56.400 -0.399 0.000 0.888 47 E CB 1.052 30.529 29.700 -0.372 0.000 1.041 47 E HN 0.291 nan 8.360 nan 0.000 0.414 48 P HA 0.051 nan 4.420 nan 0.000 0.226 48 P C -0.574 176.721 177.300 -0.008 0.000 1.161 48 P CA 0.376 63.505 63.100 0.049 0.000 0.804 48 P CB 0.375 32.116 31.700 0.069 0.000 0.829 49 R N 0.791 121.262 120.500 -0.047 0.000 2.389 49 R HA 0.490 4.834 4.340 0.006 0.000 0.295 49 R C 0.160 176.400 176.300 -0.100 0.000 1.075 49 R CA -0.386 55.675 56.100 -0.066 0.000 1.005 49 R CB 0.380 30.650 30.300 -0.050 0.000 0.987 49 R HN -0.016 nan 8.270 nan 0.000 0.452 50 A N 2.960 125.658 122.820 -0.204 0.000 2.415 50 A HA 0.286 4.610 4.320 0.006 0.000 0.309 50 A C 0.295 177.758 177.584 -0.201 0.000 1.356 50 A CA -0.326 51.433 52.037 -0.464 0.000 0.998 50 A CB 0.018 18.359 19.000 -1.098 0.000 1.145 50 A HN 0.803 nan 8.150 nan 0.000 0.545 51 T N -1.386 113.235 114.554 0.111 0.000 2.864 51 T HA 0.481 4.835 4.350 0.006 0.000 0.289 51 T C 0.440 175.253 174.700 0.187 0.000 1.082 51 T CA 0.035 62.220 62.100 0.141 0.000 1.009 51 T CB 1.328 70.190 68.868 -0.009 0.000 1.234 51 T HN 0.406 nan 8.240 nan 0.000 0.526 52 D N -0.251 119.968 120.400 -0.302 0.000 2.378 52 D HA -0.071 4.573 4.640 0.006 0.000 0.222 52 D C 1.222 177.438 176.300 -0.140 0.000 0.980 52 D CA 0.676 54.370 54.000 -0.509 0.000 0.907 52 D CB -0.272 39.916 40.800 -1.021 0.000 0.899 52 D HN 0.656 nan 8.370 nan 0.000 0.527 53 K N -0.073 120.284 120.400 -0.071 0.000 2.504 53 K HA -0.035 4.289 4.320 0.006 0.000 0.195 53 K C 0.492 177.097 176.600 0.008 0.000 1.036 53 K CA 0.577 56.842 56.287 -0.037 0.000 0.984 53 K CB 0.201 32.676 32.500 -0.042 0.000 0.788 53 K HN 0.109 nan 8.250 nan 0.000 0.488 54 D N 0.559 121.004 120.400 0.075 0.000 2.363 54 D HA 0.018 4.662 4.640 0.006 0.000 0.220 54 D C -0.077 176.249 176.300 0.044 0.000 0.994 54 D CA 0.656 54.707 54.000 0.085 0.000 0.890 54 D CB 0.143 41.067 40.800 0.206 0.000 0.906 54 D HN 0.066 nan 8.370 nan 0.000 0.530 55 I N 0.296 120.889 120.570 0.038 0.000 2.404 55 I HA 0.151 4.325 4.170 0.006 0.000 0.293 55 I C 0.444 176.563 176.117 0.003 0.000 0.992 55 I CA -0.393 60.920 61.300 0.022 0.000 1.149 55 I CB 2.057 40.087 38.000 0.050 0.000 1.315 55 I HN -0.368 nan 8.210 nan 0.000 0.446 56 T N 4.141 118.693 114.554 -0.004 0.000 2.922 56 T HA 0.659 5.013 4.350 0.006 0.000 0.285 56 T C 0.800 175.493 174.700 -0.011 0.000 1.005 56 T CA 0.402 62.495 62.100 -0.011 0.000 1.061 56 T CB 1.421 70.280 68.868 -0.014 0.000 1.007 56 T HN 1.057 nan 8.240 nan 0.000 0.502 57 G N 2.087 110.879 108.800 -0.013 0.000 2.559 57 G HA2 -0.216 3.748 3.960 0.006 0.000 0.282 57 G HA3 -0.216 3.748 3.960 0.006 0.000 0.282 57 G C 0.079 174.973 174.900 -0.010 0.000 1.177 57 G CA 0.173 45.266 45.100 -0.013 0.000 0.960 57 G HN 1.403 nan 8.290 nan 0.000 0.540 58 T N -1.039 113.511 114.554 -0.006 0.000 2.876 58 T HA 0.734 5.088 4.350 0.006 0.000 0.289 58 T C 0.113 174.820 174.700 0.011 0.000 1.014 58 T CA -0.651 61.449 62.100 -0.000 0.000 0.986 58 T CB 2.022 70.889 68.868 -0.002 0.000 1.021 58 T HN 0.804 nan 8.240 nan 0.000 0.458 59 L N 2.435 123.674 121.223 0.026 0.000 2.436 59 L HA 0.321 4.665 4.340 0.006 0.000 0.265 59 L C 1.732 178.626 176.870 0.040 0.000 1.168 59 L CA -0.720 54.153 54.840 0.055 0.000 0.815 59 L CB 1.162 43.285 42.059 0.107 0.000 1.109 59 L HN 1.028 nan 8.230 nan 0.000 0.462 60 S N 0.001 115.722 115.700 0.035 0.000 2.660 60 S HA -0.004 4.470 4.470 0.006 0.000 0.223 60 S C 0.556 175.170 174.600 0.024 0.000 0.963 60 S CA 0.025 58.234 58.200 0.015 0.000 0.932 60 S CB -0.354 62.843 63.200 -0.006 0.000 0.775 60 S HN 0.782 nan 8.310 nan 0.000 0.531 61 N N 0.878 119.607 118.700 0.048 0.000 3.409 61 N HA 0.112 4.855 4.740 0.006 0.000 0.169 61 N C -3.076 172.486 175.510 0.086 0.000 1.443 61 N CA -0.748 52.333 53.050 0.053 0.000 0.933 61 N CB 0.993 39.505 38.487 0.042 0.000 1.669 61 N HN 0.052 nan 8.380 nan 0.000 0.640 62 P HA 0.069 nan 4.420 nan 0.000 0.258 62 P C 0.410 177.748 177.300 0.064 0.000 1.319 62 P CA 0.525 63.667 63.100 0.070 0.000 0.785 62 P CB 0.631 32.353 31.700 0.036 0.000 1.252 63 E N -0.257 119.983 120.200 0.067 0.000 2.110 63 E HA 0.096 4.450 4.350 0.006 0.000 0.193 63 E C 0.536 177.181 176.600 0.075 0.000 0.950 63 E CA 0.720 57.154 56.400 0.056 0.000 0.840 63 E CB 0.151 29.875 29.700 0.040 0.000 0.809 63 E HN 0.095 nan 8.360 nan 0.000 0.465 64 V N 2.479 122.446 119.914 0.088 0.000 2.407 64 V HA 0.224 4.348 4.120 0.006 0.000 0.291 64 V C -0.892 175.291 176.094 0.149 0.000 1.018 64 V CA -0.795 61.565 62.300 0.100 0.000 0.842 64 V CB 1.390 33.247 31.823 0.057 0.000 0.996 64 V HN 0.056 nan 8.190 nan 0.000 0.426 65 F N 5.519 125.488 119.950 0.032 0.000 2.421 65 F HA 0.464 4.996 4.527 0.007 0.000 0.358 65 F C 0.410 176.247 175.800 0.062 0.000 1.115 65 F CA -0.287 57.740 58.000 0.044 0.000 1.160 65 F CB 0.615 39.647 39.000 0.053 0.000 1.123 65 F HN 0.521 nan 8.300 nan 0.000 0.508 66 N N 6.308 124.646 118.700 -0.603 0.000 2.626 66 N HA 0.004 4.748 4.740 0.006 0.000 0.242 66 N C 0.605 175.667 175.510 -0.747 0.000 1.005 66 N CA -0.283 52.480 53.050 -0.477 0.000 0.905 66 N CB 0.285 38.648 38.487 -0.206 0.000 1.128 66 N HN 0.796 nan 8.380 nan 0.000 0.512 67 Y N 3.786 123.526 120.300 -0.933 0.000 2.040 67 Y HA -0.217 4.336 4.550 0.006 0.000 0.275 67 Y C 2.088 177.846 175.900 -0.237 0.000 1.171 67 Y CA 2.779 60.518 58.100 -0.600 0.000 1.123 67 Y CB -0.466 37.885 38.460 -0.182 0.000 0.963 67 Y HN 0.586 nan 8.280 nan 0.000 0.493 68 G N -0.827 107.941 108.800 -0.052 0.000 2.476 68 G HA2 -0.285 3.679 3.960 0.006 0.000 0.218 68 G HA3 -0.285 3.679 3.960 0.006 0.000 0.218 68 G C 1.691 176.554 174.900 -0.062 0.000 1.164 68 G CA 1.771 46.862 45.100 -0.016 0.000 0.768 68 G HN 0.401 nan 8.290 nan 0.000 0.560 69 V N 0.513 120.375 119.914 -0.086 0.000 2.379 69 V HA -0.081 4.043 4.120 0.006 0.000 0.245 69 V C 2.743 178.792 176.094 -0.076 0.000 1.044 69 V CA 1.791 64.069 62.300 -0.035 0.000 1.036 69 V CB -0.320 31.475 31.823 -0.046 0.000 0.664 69 V HN 0.297 nan 8.190 nan 0.000 0.453 70 E N 0.842 120.938 120.200 -0.173 0.000 2.110 70 E HA -0.193 4.160 4.350 0.006 0.000 0.193 70 E C 2.421 178.948 176.600 -0.121 0.000 0.988 70 E CA 2.038 58.368 56.400 -0.116 0.000 0.804 70 E CB -0.460 29.203 29.700 -0.060 0.000 0.745 70 E HN 0.823 nan 8.360 nan 0.000 0.458 71 T N -2.324 112.083 114.554 -0.245 0.000 2.942 71 T HA -0.113 4.240 4.350 0.006 0.000 0.265 71 T C 1.932 176.629 174.700 -0.004 0.000 1.062 71 T CA 1.262 63.239 62.100 -0.204 0.000 1.139 71 T CB -0.423 68.189 68.868 -0.426 0.000 0.883 71 T HN 0.331 nan 8.240 nan 0.000 0.468 72 H N 0.864 119.867 119.070 -0.111 0.000 2.293 72 H HA -0.098 4.462 4.556 0.006 0.000 0.300 72 H C 2.496 177.831 175.328 0.012 0.000 1.082 72 H CA 1.689 57.704 56.048 -0.055 0.000 1.308 72 H CB -0.013 29.704 29.762 -0.075 0.000 1.375 72 H HN 0.428 nan 8.280 nan 0.000 0.495 73 E N 0.864 121.026 120.200 -0.062 0.000 2.077 73 E HA -0.129 4.224 4.350 0.006 0.000 0.193 73 E C 2.232 178.801 176.600 -0.052 0.000 0.989 73 E CA 1.411 57.732 56.400 -0.132 0.000 0.800 73 E CB -0.422 29.216 29.700 -0.103 0.000 0.746 73 E HN 0.532 nan 8.360 nan 0.000 0.452 74 A N -0.394 122.419 122.820 -0.011 0.000 1.933 74 A HA -0.175 4.149 4.320 0.006 0.000 0.218 74 A C 2.212 179.806 177.584 0.016 0.000 1.175 74 A CA 1.582 53.616 52.037 -0.005 0.000 0.628 74 A CB -1.017 17.981 19.000 -0.003 0.000 0.814 74 A HN 0.543 nan 8.150 nan 0.000 0.444 75 Y N 0.854 121.132 120.300 -0.037 0.000 2.089 75 Y HA -0.184 4.370 4.550 0.006 0.000 0.282 75 Y C 2.147 178.039 175.900 -0.015 0.000 1.139 75 Y CA 2.290 60.379 58.100 -0.019 0.000 1.123 75 Y CB -0.321 38.153 38.460 0.024 0.000 0.980 75 Y HN 0.236 nan 8.280 nan 0.000 0.493 76 K N -0.469 119.899 120.400 -0.053 0.000 2.281 76 K HA -0.161 4.163 4.320 0.006 0.000 0.203 76 K C 1.353 177.849 176.600 -0.174 0.000 1.046 76 K CA 1.140 57.337 56.287 -0.150 0.000 0.938 76 K CB -0.044 32.422 32.500 -0.057 0.000 0.737 76 K HN 0.405 nan 8.250 nan 0.000 0.458 77 Q N 0.243 119.959 119.800 -0.139 0.000 2.247 77 Q HA 0.119 4.463 4.340 0.006 0.000 0.204 77 Q C -0.498 175.431 176.000 -0.118 0.000 0.872 77 Q CA 0.022 55.758 55.803 -0.111 0.000 0.951 77 Q CB 0.674 29.366 28.738 -0.076 0.000 1.099 77 Q HN 0.197 nan 8.270 nan 0.000 0.501 78 R N -0.295 120.101 120.500 -0.173 0.000 3.416 78 R HA -0.147 4.197 4.340 0.006 0.000 0.263 78 R C 0.359 176.607 176.300 -0.087 0.000 1.053 78 R CA 0.873 56.882 56.100 -0.152 0.000 0.705 78 R CB -2.572 27.648 30.300 -0.133 0.000 1.124 78 R HN 0.018 nan 8.270 nan 0.000 0.444 79 S N 0.038 115.699 115.700 -0.065 0.000 2.711 79 S HA 0.357 4.830 4.470 0.006 0.000 0.247 79 S C 0.244 174.831 174.600 -0.021 0.000 1.079 79 S CA -0.645 57.532 58.200 -0.038 0.000 1.050 79 S CB 0.388 63.568 63.200 -0.033 0.000 0.885 79 S HN 0.287 nan 8.310 nan 0.000 0.498 80 L N 2.072 123.285 121.223 -0.018 0.000 2.421 80 L HA 0.645 4.989 4.340 0.006 0.000 0.263 80 L C 0.845 177.709 176.870 -0.009 0.000 1.122 80 L CA -0.841 53.997 54.840 -0.004 0.000 0.804 80 L CB 0.891 42.957 42.059 0.012 0.000 1.150 80 L HN 0.287 nan 8.230 nan 0.000 0.457 81 A N 0.874 123.691 122.820 -0.005 0.000 2.520 81 A HA 0.130 4.454 4.320 0.006 0.000 0.235 81 A C 1.269 178.848 177.584 -0.009 0.000 1.065 81 A CA 0.351 52.382 52.037 -0.010 0.000 0.764 81 A CB 0.258 19.249 19.000 -0.015 0.000 1.002 81 A HN 0.921 nan 8.150 nan 0.000 0.502 82 S N 0.933 116.630 115.700 -0.006 0.000 2.399 82 S HA -0.210 4.264 4.470 0.006 0.000 0.231 82 S C 1.266 175.881 174.600 0.024 0.000 1.022 82 S CA 1.450 59.653 58.200 0.005 0.000 0.983 82 S CB -0.512 62.693 63.200 0.009 0.000 0.803 82 S HN 0.870 nan 8.310 nan 0.000 0.480 83 D N 2.108 122.523 120.400 0.024 0.000 2.178 83 D HA -0.120 4.524 4.640 0.006 0.000 0.201 83 D C 1.910 178.284 176.300 0.124 0.000 0.980 83 D CA 0.746 54.793 54.000 0.078 0.000 0.842 83 D CB -0.432 40.369 40.800 0.002 0.000 0.948 83 D HN 0.416 nan 8.370 nan 0.000 0.472 84 I N 1.755 122.350 120.570 0.042 0.000 2.193 84 I HA -0.181 3.993 4.170 0.006 0.000 0.240 84 I C 2.632 178.713 176.117 -0.061 0.000 1.084 84 I CA 1.733 63.038 61.300 0.008 0.000 1.365 84 I CB -1.634 36.354 38.000 -0.020 0.000 1.064 84 I HN 0.233 nan 8.210 nan 0.000 0.410 85 T N -1.648 112.877 114.554 -0.048 0.000 2.867 85 T HA -0.144 4.210 4.350 0.006 0.000 0.268 85 T C 1.555 176.230 174.700 -0.042 0.000 1.057 85 T CA 1.169 63.225 62.100 -0.073 0.000 1.136 85 T CB -0.357 68.486 68.868 -0.042 0.000 0.874 85 T HN 0.150 nan 8.240 nan 0.000 0.466 86 D N 1.323 121.732 120.400 0.015 0.000 2.117 86 D HA -0.076 4.568 4.640 0.006 0.000 0.197 86 D C 2.364 178.704 176.300 0.066 0.000 0.987 86 D CA 0.991 55.022 54.000 0.052 0.000 0.829 86 D CB -0.146 40.708 40.800 0.090 0.000 0.961 86 D HN 0.420 nan 8.370 nan 0.000 0.460 87 E N 0.701 120.940 120.200 0.064 0.000 2.072 87 E HA -0.119 4.235 4.350 0.006 0.000 0.191 87 E C 2.167 178.778 176.600 0.018 0.000 0.985 87 E CA 0.582 57.035 56.400 0.088 0.000 0.801 87 E CB -0.300 29.402 29.700 0.003 0.000 0.750 87 E HN 0.501 nan 8.360 nan 0.000 0.452 88 Q N 0.617 120.302 119.800 -0.191 0.000 2.124 88 Q HA -0.136 4.208 4.340 0.006 0.000 0.202 88 Q C 2.210 178.199 176.000 -0.017 0.000 0.977 88 Q CA 1.262 56.816 55.803 -0.415 0.000 0.850 88 Q CB -0.146 27.920 28.738 -1.120 0.000 0.901 88 Q HN 0.135 nan 8.270 nan 0.000 0.429 89 K N 1.469 121.875 120.400 0.011 0.000 2.057 89 K HA -0.171 4.153 4.320 0.006 0.000 0.207 89 K C 1.768 178.451 176.600 0.139 0.000 1.049 89 K CA 1.268 57.609 56.287 0.090 0.000 0.931 89 K CB 0.132 32.667 32.500 0.059 0.000 0.714 89 K HN 0.022 nan 8.250 nan 0.000 0.440 90 K N 0.215 120.701 120.400 0.144 0.000 2.057 90 K HA -0.099 4.225 4.320 0.006 0.000 0.207 90 K C 2.043 178.774 176.600 0.219 0.000 1.049 90 K CA 1.397 57.783 56.287 0.164 0.000 0.931 90 K CB -0.041 32.563 32.500 0.173 0.000 0.714 90 K HN -0.017 nan 8.250 nan 0.000 0.440 91 V N 1.361 121.457 119.914 0.304 0.000 2.307 91 V HA -0.230 3.894 4.120 0.006 0.000 0.245 91 V C 2.426 178.716 176.094 0.328 0.000 1.045 91 V CA 1.728 64.266 62.300 0.397 0.000 1.024 91 V CB -0.464 31.707 31.823 0.580 0.000 0.651 91 V HN 0.307 nan 8.190 nan 0.000 0.449 92 R N 0.157 120.877 120.500 0.366 0.000 2.105 92 R HA -0.202 4.141 4.340 0.006 0.000 0.239 92 R C 2.102 178.490 176.300 0.147 0.000 1.135 92 R CA 1.995 58.245 56.100 0.250 0.000 0.967 92 R CB -0.152 30.343 30.300 0.326 0.000 0.861 92 R HN 0.618 nan 8.270 nan 0.000 0.442 93 E N -0.166 120.121 120.200 0.145 0.000 2.371 93 E HA 0.072 4.426 4.350 0.006 0.000 0.194 93 E C 0.044 176.703 176.600 0.099 0.000 1.012 93 E CA 0.181 56.641 56.400 0.100 0.000 0.860 93 E CB 0.345 30.097 29.700 0.087 0.000 0.811 93 E HN 0.369 nan 8.360 nan 0.000 0.502 94 A N 1.352 124.252 122.820 0.134 0.000 2.425 94 A HA 0.013 4.337 4.320 0.006 0.000 0.249 94 A C 0.425 178.099 177.584 0.150 0.000 1.084 94 A CA -0.131 51.993 52.037 0.146 0.000 0.781 94 A CB 0.393 19.500 19.000 0.178 0.000 1.019 94 A HN 0.019 nan 8.150 nan 0.000 0.490 95 D N -0.116 120.385 120.400 0.168 0.000 2.338 95 D HA 0.131 4.775 4.640 0.006 0.000 0.208 95 D C -0.232 176.238 176.300 0.283 0.000 0.997 95 D CA 0.737 54.851 54.000 0.190 0.000 0.880 95 D CB 0.425 41.315 40.800 0.148 0.000 0.980 95 D HN 0.355 nan 8.370 nan 0.000 0.509 96 L N 0.809 122.205 121.223 0.288 0.000 2.436 96 L HA 0.392 4.736 4.340 0.006 0.000 0.268 96 L C -1.597 175.336 176.870 0.106 0.000 0.974 96 L CA -0.734 54.232 54.840 0.210 0.000 0.826 96 L CB 2.457 44.600 42.059 0.141 0.000 1.291 96 L HN -0.357 nan 8.230 nan 0.000 0.406 97 V N 6.419 126.345 119.914 0.021 0.000 2.376 97 V HA 0.499 4.622 4.120 0.006 0.000 0.287 97 V C -0.015 175.850 176.094 -0.382 0.000 1.015 97 V CA -0.337 61.843 62.300 -0.200 0.000 0.834 97 V CB 1.386 33.066 31.823 -0.239 0.000 1.001 97 V HN 0.628 nan 8.190 nan 0.000 0.428 98 I N 5.072 125.424 120.570 -0.363 0.000 2.359 98 I HA 0.466 4.640 4.170 0.006 0.000 0.294 98 I C -0.875 174.978 176.117 -0.439 0.000 0.987 98 I CA -0.259 60.893 61.300 -0.246 0.000 1.225 98 I CB 1.400 39.387 38.000 -0.021 0.000 1.366 98 I HN 0.405 nan 8.210 nan 0.000 0.466 99 F N 4.410 124.351 119.950 -0.015 0.000 2.388 99 F HA 0.379 4.909 4.527 0.006 0.000 0.358 99 F C 0.224 176.100 175.800 0.126 0.000 1.122 99 F CA -0.671 57.348 58.000 0.031 0.000 1.056 99 F CB 1.344 40.385 39.000 0.068 0.000 1.155 99 F HN 0.354 nan 8.300 nan 0.000 0.461 100 Q N 5.732 125.687 119.800 0.258 0.000 2.368 100 Q HA 0.623 4.966 4.340 0.006 0.000 0.263 100 Q C -1.515 174.604 176.000 0.199 0.000 1.009 100 Q CA -0.535 55.340 55.803 0.120 0.000 0.818 100 Q CB 0.790 29.636 28.738 0.180 0.000 1.239 100 Q HN 0.506 nan 8.270 nan 0.000 0.464 101 F N 1.810 121.737 119.950 -0.039 0.000 2.719 101 F HA 0.816 5.347 4.527 0.006 0.000 0.309 101 F C -2.992 172.767 175.800 -0.069 0.000 1.138 101 F CA -2.287 55.663 58.000 -0.083 0.000 0.943 101 F CB 1.222 40.136 39.000 -0.144 0.000 1.304 101 F HN 0.277 nan 8.300 nan 0.000 0.445 102 P HA 0.266 nan 4.420 nan 0.000 0.288 102 P C -0.938 176.457 177.300 0.158 0.000 1.267 102 P CA -0.257 62.875 63.100 0.054 0.000 0.815 102 P CB 2.221 34.034 31.700 0.188 0.000 0.989 103 L N 4.488 125.762 121.223 0.084 0.000 2.477 103 L HA 0.132 4.476 4.340 0.006 0.000 0.272 103 L C -0.881 176.171 176.870 0.304 0.000 1.157 103 L CA 0.401 55.316 54.840 0.126 0.000 0.889 103 L CB -0.988 40.982 42.059 -0.150 0.000 1.158 103 L HN 0.231 nan 8.230 nan 0.000 0.473 104 Y N 5.138 125.462 120.300 0.040 0.000 2.345 104 Y HA 0.263 4.817 4.550 0.007 0.000 0.331 104 Y C -0.703 175.271 175.900 0.124 0.000 0.959 104 Y CA -1.392 56.695 58.100 -0.021 0.000 1.204 104 Y CB 0.517 39.006 38.460 0.049 0.000 1.135 104 Y HN 0.680 nan 8.280 nan 0.000 0.477 105 W N 5.115 126.541 121.300 0.209 0.000 6.111 105 W HA -0.278 4.385 4.660 0.006 0.000 0.409 105 W C 0.039 176.740 176.519 0.304 0.000 1.586 105 W CA 0.076 57.526 57.345 0.176 0.000 1.027 105 W CB -1.722 27.788 29.460 0.084 0.000 2.784 105 W HN 0.597 nan 8.180 nan 0.000 1.485 106 F N -1.350 118.678 119.950 0.130 0.000 3.069 106 F HA -0.350 4.181 4.527 0.006 0.000 0.285 106 F C 1.069 176.890 175.800 0.035 0.000 0.827 106 F CA 1.437 59.430 58.000 -0.013 0.000 1.108 106 F CB -1.924 37.204 39.000 0.215 0.000 1.252 106 F HN 0.170 nan 8.300 nan 0.000 0.483 107 S N -1.800 114.033 115.700 0.222 0.000 2.843 107 S HA 0.814 5.288 4.470 0.006 0.000 0.301 107 S C -0.538 174.103 174.600 0.068 0.000 1.206 107 S CA -0.178 58.120 58.200 0.162 0.000 0.875 107 S CB 1.114 64.422 63.200 0.181 0.000 1.248 107 S HN 0.633 nan 8.310 nan 0.000 0.555 108 V N 0.789 120.611 119.914 -0.152 0.000 2.785 108 V HA 0.681 4.805 4.120 0.006 0.000 0.300 108 V C -2.730 173.245 176.094 -0.200 0.000 1.062 108 V CA -1.987 60.043 62.300 -0.451 0.000 1.029 108 V CB 0.040 31.403 31.823 -0.766 0.000 1.024 108 V HN 0.678 nan 8.190 nan 0.000 0.477 109 P HA 0.218 nan 4.420 nan 0.000 0.269 109 P C 0.780 178.027 177.300 -0.089 0.000 1.215 109 P CA 0.516 63.450 63.100 -0.277 0.000 0.780 109 P CB 0.752 32.058 31.700 -0.657 0.000 0.898 110 A N 3.224 126.087 122.820 0.072 0.000 1.958 110 A HA -0.237 4.087 4.320 0.006 0.000 0.221 110 A C 2.038 179.629 177.584 0.012 0.000 1.178 110 A CA 1.736 53.809 52.037 0.061 0.000 0.642 110 A CB -1.620 17.450 19.000 0.116 0.000 0.816 110 A HN 0.676 nan 8.150 nan 0.000 0.453 111 I N -1.208 119.333 120.570 -0.048 0.000 2.286 111 I HA -0.215 3.959 4.170 0.006 0.000 0.248 111 I C 2.190 178.284 176.117 -0.037 0.000 1.115 111 I CA 1.484 62.738 61.300 -0.076 0.000 1.392 111 I CB 0.012 37.790 38.000 -0.370 0.000 1.065 111 I HN 0.397 nan 8.210 nan 0.000 0.418 112 L N 0.849 121.980 121.223 -0.154 0.000 2.179 112 L HA -0.116 4.228 4.340 0.006 0.000 0.208 112 L C 2.232 179.079 176.870 -0.039 0.000 1.096 112 L CA 1.694 56.439 54.840 -0.158 0.000 0.779 112 L CB -0.788 41.068 42.059 -0.339 0.000 0.922 112 L HN 0.045 nan 8.230 nan 0.000 0.443 113 K N 0.077 120.443 120.400 -0.056 0.000 2.097 113 K HA -0.031 4.293 4.320 0.006 0.000 0.206 113 K C 2.002 178.653 176.600 0.085 0.000 1.049 113 K CA 1.576 57.854 56.287 -0.015 0.000 0.933 113 K CB -1.018 31.471 32.500 -0.019 0.000 0.717 113 K HN 0.368 nan 8.250 nan 0.000 0.442 114 G N -0.505 108.375 108.800 0.134 0.000 2.422 114 G HA2 -0.269 3.695 3.960 0.006 0.000 0.218 114 G HA3 -0.269 3.695 3.960 0.006 0.000 0.218 114 G C 1.490 176.617 174.900 0.378 0.000 1.146 114 G CA 0.722 45.944 45.100 0.203 0.000 0.769 114 G HN 0.541 nan 8.290 nan 0.000 0.547 115 W N 1.065 122.493 121.300 0.212 0.000 2.355 115 W HA -0.073 4.590 4.660 0.006 0.000 0.309 115 W C 2.720 179.316 176.519 0.127 0.000 1.206 115 W CA 1.788 59.216 57.345 0.138 0.000 1.284 115 W CB -0.055 29.256 29.460 -0.248 0.000 1.145 115 W HN 0.167 nan 8.180 nan 0.000 0.502 116 M N 0.232 120.109 119.600 0.462 0.000 2.086 116 M HA -0.230 4.254 4.480 0.006 0.000 0.261 116 M C 1.664 178.042 176.300 0.131 0.000 1.067 116 M CA 2.003 57.479 55.300 0.293 0.000 1.116 116 M CB -0.810 31.888 32.600 0.164 0.000 1.348 116 M HN -0.119 nan 8.290 nan 0.000 0.407 117 D N 0.189 120.657 120.400 0.114 0.000 2.104 117 D HA -0.124 4.520 4.640 0.006 0.000 0.194 117 D C 2.125 178.510 176.300 0.141 0.000 0.994 117 D CA 1.330 55.380 54.000 0.085 0.000 0.830 117 D CB -0.249 40.564 40.800 0.021 0.000 0.959 117 D HN 0.383 nan 8.370 nan 0.000 0.452 118 R N -0.008 120.575 120.500 0.138 0.000 2.140 118 R HA 0.091 4.435 4.340 0.006 0.000 0.213 118 R C 2.282 178.608 176.300 0.043 0.000 1.059 118 R CA 0.260 56.460 56.100 0.167 0.000 1.000 118 R CB 0.114 30.511 30.300 0.161 0.000 0.910 118 R HN 0.083 nan 8.270 nan 0.000 0.455 119 V N 1.508 121.336 119.914 -0.142 0.000 2.535 119 V HA -0.039 4.085 4.120 0.006 0.000 0.246 119 V C 1.391 177.401 176.094 -0.139 0.000 1.045 119 V CA 1.018 63.107 62.300 -0.352 0.000 1.058 119 V CB -0.121 31.070 31.823 -1.054 0.000 0.689 119 V HN 0.197 nan 8.190 nan 0.000 0.461 120 L N 2.392 123.621 121.223 0.010 0.000 2.648 120 L HA 0.212 4.556 4.340 0.006 0.000 0.238 120 L C 0.596 177.634 176.870 0.280 0.000 1.316 120 L CA -0.539 54.448 54.840 0.244 0.000 1.241 120 L CB -0.574 41.642 42.059 0.261 0.000 1.499 120 L HN 0.479 nan 8.230 nan 0.000 0.411 121 C N -0.822 118.571 119.300 0.155 0.000 2.480 121 C HA 0.346 4.810 4.460 0.006 0.000 0.358 121 C C 0.659 175.492 174.990 -0.262 0.000 1.309 121 C CA -0.913 58.136 59.018 0.051 0.000 2.465 121 C CB 0.844 28.562 27.740 -0.038 0.000 2.379 121 C HN 0.732 nan 8.230 nan 0.000 0.642 122 Q N 0.765 120.247 119.800 -0.531 0.000 2.311 122 Q HA 0.441 4.784 4.340 0.006 0.000 0.272 122 Q C 1.200 176.719 176.000 -0.801 0.000 1.012 122 Q CA 1.242 56.280 55.803 -1.275 0.000 0.891 122 Q CB 0.322 28.450 28.738 -1.018 0.000 1.201 122 Q HN 1.615 nan 8.270 nan 0.000 0.391 123 G N 3.214 111.549 108.800 -0.775 0.000 2.284 123 G HA2 -0.315 3.649 3.960 0.006 0.000 0.216 123 G HA3 -0.315 3.649 3.960 0.006 0.000 0.216 123 G C 0.143 174.722 174.900 -0.535 0.000 1.009 123 G CA 0.239 45.133 45.100 -0.344 0.000 0.625 123 G HN 0.663 nan 8.290 nan 0.000 0.501 124 F N 1.693 121.088 119.950 -0.925 0.000 2.390 124 F HA 0.673 5.205 4.527 0.008 0.000 0.281 124 F C 2.381 177.980 175.800 -0.335 0.000 1.016 124 F CA 1.957 59.496 58.000 -0.769 0.000 1.286 124 F CB -0.228 38.278 39.000 -0.822 0.000 1.134 124 F HN 0.298 nan 8.300 nan 0.000 0.597 125 A N -0.574 122.014 122.820 -0.386 0.000 2.095 125 A HA 0.335 4.659 4.320 0.006 0.000 0.212 125 A C -0.131 177.450 177.584 -0.006 0.000 1.162 125 A CA 0.815 52.710 52.037 -0.237 0.000 0.753 125 A CB -0.663 18.425 19.000 0.147 0.000 0.840 125 A HN 0.514 nan 8.150 nan 0.000 0.468 126 F N -3.800 116.052 119.950 -0.164 0.000 2.877 126 F HA 0.781 5.311 4.527 0.005 0.000 0.319 126 F C -1.802 173.928 175.800 -0.116 0.000 1.174 126 F CA -1.530 56.393 58.000 -0.129 0.000 0.903 126 F CB 0.735 39.727 39.000 -0.013 0.000 1.357 126 F HN -0.136 nan 8.300 nan 0.000 0.472 127 D N 0.560 120.968 120.400 0.012 0.000 2.685 127 D HA 0.183 4.826 4.640 0.006 0.000 0.236 127 D C 0.465 176.881 176.300 0.192 0.000 1.233 127 D CA -0.269 53.692 54.000 -0.065 0.000 0.760 127 D CB 2.603 43.327 40.800 -0.127 0.000 1.410 127 D HN 0.952 nan 8.370 nan 0.000 0.439 128 I N 2.011 122.704 120.570 0.204 0.000 2.185 128 I HA -0.154 4.020 4.170 0.006 0.000 0.246 128 I C -1.158 175.078 176.117 0.199 0.000 1.088 128 I CA 1.460 62.936 61.300 0.293 0.000 1.347 128 I CB -0.675 37.448 38.000 0.205 0.000 1.041 128 I HN 0.274 nan 8.210 nan 0.000 0.415 129 P HA -0.039 nan 4.420 nan 0.000 0.215 129 P C 0.318 177.493 177.300 -0.208 0.000 1.157 129 P CA 1.603 64.674 63.100 -0.048 0.000 0.868 129 P CB -0.218 31.462 31.700 -0.033 0.000 0.788 130 G N -0.952 107.731 108.800 -0.196 0.000 2.702 130 G HA2 0.561 4.525 3.960 0.006 0.000 0.295 130 G HA3 0.561 4.525 3.960 0.006 0.000 0.295 130 G C -1.128 173.604 174.900 -0.280 0.000 1.446 130 G CA -0.392 44.510 45.100 -0.330 0.000 0.983 130 G HN 0.032 nan 8.290 nan 0.000 0.520 131 F N 1.507 121.325 119.950 -0.220 0.000 2.692 131 F HA 0.836 5.368 4.527 0.008 0.000 0.320 131 F C 0.481 176.069 175.800 -0.353 0.000 1.123 131 F CA -2.201 55.467 58.000 -0.554 0.000 0.961 131 F CB 0.309 38.738 39.000 -0.952 0.000 1.383 131 F HN 0.515 nan 8.300 nan 0.000 0.483 132 Y N -0.335 119.871 120.300 -0.158 0.000 2.845 132 Y HA -0.395 4.159 4.550 0.007 0.000 0.468 132 Y C 1.882 177.830 175.900 0.080 0.000 1.163 132 Y CA 1.603 59.798 58.100 0.158 0.000 2.636 132 Y CB -1.824 36.816 38.460 0.300 0.000 1.194 132 Y HN 0.745 nan 8.280 nan 0.000 0.626 133 D N -0.553 120.078 120.400 0.386 0.000 2.271 133 D HA -0.072 4.572 4.640 0.006 0.000 0.207 133 D C 1.319 177.604 176.300 -0.025 0.000 0.983 133 D CA 1.784 55.846 54.000 0.102 0.000 0.878 133 D CB -0.208 40.669 40.800 0.128 0.000 0.920 133 D HN 0.293 nan 8.370 nan 0.000 0.479 134 S N -0.280 115.379 115.700 -0.068 0.000 2.574 134 S HA 0.282 4.756 4.470 0.006 0.000 0.242 134 S C 0.787 175.279 174.600 -0.181 0.000 0.982 134 S CA -0.369 57.739 58.200 -0.153 0.000 0.977 134 S CB 0.737 63.798 63.200 -0.231 0.000 0.814 134 S HN 0.297 nan 8.310 nan 0.000 0.464 135 G N 0.831 109.532 108.800 -0.164 0.000 2.554 135 G HA2 0.247 4.211 3.960 0.006 0.000 0.238 135 G HA3 0.247 4.211 3.960 0.006 0.000 0.238 135 G C 0.776 175.558 174.900 -0.197 0.000 1.259 135 G CA -0.456 44.533 45.100 -0.186 0.000 0.843 135 G HN 0.437 nan 8.290 nan 0.000 0.582 136 L N 0.780 121.883 121.223 -0.201 0.000 2.450 136 L HA -0.005 4.339 4.340 0.006 0.000 0.224 136 L C 1.823 178.503 176.870 -0.316 0.000 1.149 136 L CA 0.626 55.322 54.840 -0.239 0.000 0.816 136 L CB -0.281 41.620 42.059 -0.262 0.000 0.932 136 L HN 0.433 nan 8.230 nan 0.000 0.449 137 L N 0.228 121.217 121.223 -0.391 0.000 2.791 137 L HA 0.115 4.459 4.340 0.006 0.000 0.239 137 L C 0.819 177.409 176.870 -0.467 0.000 1.203 137 L CA -0.384 54.142 54.840 -0.524 0.000 1.002 137 L CB -0.351 41.209 42.059 -0.833 0.000 1.295 137 L HN 0.355 nan 8.230 nan 0.000 0.504 138 Q N 0.052 119.672 119.800 -0.300 0.000 2.369 138 Q HA 0.253 4.596 4.340 0.006 0.000 0.295 138 Q C 1.054 176.958 176.000 -0.160 0.000 1.075 138 Q CA 0.694 56.371 55.803 -0.209 0.000 0.941 138 Q CB 0.451 29.099 28.738 -0.151 0.000 1.260 138 Q HN 0.282 nan 8.270 nan 0.000 0.417 139 G N 1.631 110.369 108.800 -0.102 0.000 2.308 139 G HA2 -0.260 3.704 3.960 0.006 0.000 0.221 139 G HA3 -0.260 3.704 3.960 0.006 0.000 0.221 139 G C -0.142 174.755 174.900 -0.006 0.000 1.032 139 G CA 0.117 45.188 45.100 -0.048 0.000 0.623 139 G HN 0.575 nan 8.290 nan 0.000 0.506 140 K N 0.451 120.824 120.400 -0.044 0.000 2.126 140 K HA 0.699 5.023 4.320 0.006 0.000 0.257 140 K C 0.114 176.875 176.600 0.268 0.000 1.007 140 K CA -0.346 55.991 56.287 0.084 0.000 0.928 140 K CB 1.181 33.676 32.500 -0.008 0.000 1.013 140 K HN 0.242 nan 8.250 nan 0.000 0.473 141 L N 1.157 122.584 121.223 0.339 0.000 2.331 141 L HA 0.642 4.985 4.340 0.006 0.000 0.275 141 L C -0.412 176.618 176.870 0.266 0.000 1.022 141 L CA -0.846 54.167 54.840 0.289 0.000 0.812 141 L CB 1.861 44.020 42.059 0.166 0.000 1.257 141 L HN 0.707 nan 8.230 nan 0.000 0.435 142 A N 3.237 126.117 122.820 0.099 0.000 2.435 142 A HA 0.868 5.192 4.320 0.006 0.000 0.304 142 A C -1.476 176.100 177.584 -0.013 0.000 1.064 142 A CA -0.477 51.489 52.037 -0.118 0.000 0.727 142 A CB 1.930 20.638 19.000 -0.487 0.000 1.284 142 A HN 0.677 nan 8.150 nan 0.000 0.415 143 L N 2.309 123.549 121.223 0.029 0.000 2.505 143 L HA 0.571 4.915 4.340 0.006 0.000 0.266 143 L C -1.810 175.147 176.870 0.145 0.000 0.954 143 L CA -0.678 54.203 54.840 0.068 0.000 0.852 143 L CB 1.586 43.684 42.059 0.066 0.000 1.282 143 L HN 0.721 nan 8.230 nan 0.000 0.403 144 L N 3.765 125.060 121.223 0.121 0.000 2.264 144 L HA 0.408 4.752 4.340 0.006 0.000 0.289 144 L C 0.146 176.954 176.870 -0.102 0.000 1.044 144 L CA -0.152 54.776 54.840 0.147 0.000 0.807 144 L CB 1.619 43.794 42.059 0.193 0.000 1.192 144 L HN 0.559 nan 8.230 nan 0.000 0.425 145 S N 3.708 119.264 115.700 -0.239 0.000 2.601 145 S HA 0.488 4.962 4.470 0.006 0.000 0.312 145 S C -0.767 173.417 174.600 -0.693 0.000 1.107 145 S CA -0.513 57.356 58.200 -0.550 0.000 1.129 145 S CB 1.039 63.809 63.200 -0.717 0.000 0.982 145 S HN 0.379 nan 8.310 nan 0.000 0.469 146 V N 5.346 124.833 119.914 -0.712 0.000 2.715 146 V HA 0.888 5.012 4.120 0.006 0.000 0.310 146 V C -0.167 175.609 176.094 -0.531 0.000 1.054 146 V CA -0.263 61.518 62.300 -0.865 0.000 0.928 146 V CB 2.182 33.518 31.823 -0.813 0.000 1.007 146 V HN 0.946 nan 8.190 nan 0.000 0.437 147 T N 1.974 116.288 114.554 -0.400 0.000 2.888 147 T HA 0.809 5.163 4.350 0.006 0.000 0.284 147 T C -0.228 174.355 174.700 -0.195 0.000 1.017 147 T CA -0.068 61.901 62.100 -0.218 0.000 1.022 147 T CB 1.580 70.436 68.868 -0.020 0.000 1.013 147 T HN 1.153 nan 8.240 nan 0.000 0.465 148 T N -1.523 112.935 114.554 -0.160 0.000 2.916 148 T HA 0.689 5.042 4.350 0.006 0.000 0.292 148 T C 1.184 175.903 174.700 0.032 0.000 1.064 148 T CA -0.324 61.736 62.100 -0.066 0.000 1.011 148 T CB 1.520 70.354 68.868 -0.056 0.000 1.152 148 T HN 0.768 nan 8.240 nan 0.000 0.510 149 G N 0.087 108.934 108.800 0.078 0.000 2.459 149 G HA2 0.429 4.393 3.960 0.006 0.000 0.213 149 G HA3 0.429 4.393 3.960 0.006 0.000 0.213 149 G C 0.780 175.753 174.900 0.121 0.000 1.155 149 G CA 0.066 45.201 45.100 0.060 0.000 0.811 149 G HN 1.100 nan 8.290 nan 0.000 0.534 150 G N 0.302 109.251 108.800 0.249 0.000 2.539 150 G HA2 0.424 4.388 3.960 0.006 0.000 0.258 150 G HA3 0.424 4.388 3.960 0.006 0.000 0.258 150 G C 0.411 175.527 174.900 0.361 0.000 1.202 150 G CA 0.481 45.739 45.100 0.262 0.000 0.851 150 G HN 0.439 nan 8.290 nan 0.000 0.556 151 T N -1.674 112.985 114.554 0.175 0.000 2.874 151 T HA 0.490 4.844 4.350 0.006 0.000 0.281 151 T C 1.735 176.403 174.700 -0.053 0.000 0.994 151 T CA 0.257 62.415 62.100 0.097 0.000 1.015 151 T CB 1.524 70.382 68.868 -0.016 0.000 1.028 151 T HN 0.859 nan 8.240 nan 0.000 0.523 152 A N 0.495 123.002 122.820 -0.521 0.000 1.940 152 A HA -0.112 4.211 4.320 0.006 0.000 0.219 152 A C 2.247 179.568 177.584 -0.438 0.000 1.176 152 A CA 2.125 53.493 52.037 -1.115 0.000 0.631 152 A CB -1.192 17.170 19.000 -1.064 0.000 0.814 152 A HN 1.007 nan 8.150 nan 0.000 0.446 153 E N 0.124 120.170 120.200 -0.257 0.000 2.077 153 E HA -0.175 4.179 4.350 0.006 0.000 0.193 153 E C 1.898 178.419 176.600 -0.133 0.000 0.989 153 E CA 1.888 58.193 56.400 -0.159 0.000 0.800 153 E CB -0.452 29.180 29.700 -0.114 0.000 0.746 153 E HN 0.639 nan 8.360 nan 0.000 0.452 154 M N -0.792 118.722 119.600 -0.143 0.000 2.279 154 M HA -0.122 4.362 4.480 0.006 0.000 0.264 154 M C 0.387 176.517 176.300 -0.283 0.000 1.062 154 M CA 0.925 56.104 55.300 -0.203 0.000 1.099 154 M CB -0.021 32.426 32.600 -0.255 0.000 1.394 154 M HN 0.057 nan 8.290 nan 0.000 0.426 155 Y N 1.116 121.386 120.300 -0.049 0.000 2.928 155 Y HA 0.174 4.728 4.550 0.007 0.000 0.390 155 Y C 0.711 176.543 175.900 -0.114 0.000 1.101 155 Y CA -0.577 57.513 58.100 -0.016 0.000 1.777 155 Y CB -0.502 38.037 38.460 0.132 0.000 1.720 155 Y HN 0.039 nan 8.280 nan 0.000 0.484 156 T N -4.405 110.132 114.554 -0.027 0.000 2.908 156 T HA 0.339 4.693 4.350 0.006 0.000 0.290 156 T C 1.013 175.669 174.700 -0.073 0.000 1.034 156 T CA -1.084 60.968 62.100 -0.081 0.000 1.010 156 T CB 1.964 70.782 68.868 -0.082 0.000 1.068 156 T HN 0.210 nan 8.240 nan 0.000 0.481 157 K N 0.566 120.899 120.400 -0.111 0.000 2.173 157 K HA -0.135 4.189 4.320 0.006 0.000 0.207 157 K C 1.821 178.459 176.600 0.063 0.000 1.046 157 K CA 2.046 58.317 56.287 -0.027 0.000 0.929 157 K CB -0.463 32.033 32.500 -0.007 0.000 0.720 157 K HN 0.872 nan 8.250 nan 0.000 0.453 158 T N -2.335 112.230 114.554 0.017 0.000 3.145 158 T HA 0.205 4.559 4.350 0.006 0.000 0.255 158 T C 0.695 175.402 174.700 0.011 0.000 1.039 158 T CA -0.390 61.724 62.100 0.023 0.000 0.928 158 T CB 0.596 69.466 68.868 0.004 0.000 1.029 158 T HN 0.130 nan 8.240 nan 0.000 0.554 159 G N 1.059 109.861 108.800 0.004 0.000 2.547 159 G HA2 0.439 4.402 3.960 0.006 0.000 0.291 159 G HA3 0.439 4.402 3.960 0.006 0.000 0.291 159 G C 1.207 176.111 174.900 0.008 0.000 1.211 159 G CA -0.209 44.880 45.100 -0.019 0.000 0.950 159 G HN 0.367 nan 8.290 nan 0.000 0.504 160 V N -1.359 118.545 119.914 -0.017 0.000 2.407 160 V HA -0.150 3.974 4.120 0.006 0.000 0.248 160 V C 1.789 177.923 176.094 0.068 0.000 1.055 160 V CA 1.909 64.217 62.300 0.013 0.000 1.049 160 V CB -0.512 31.305 31.823 -0.009 0.000 0.662 160 V HN 0.530 nan 8.190 nan 0.000 0.455 161 N N 1.086 119.796 118.700 0.017 0.000 2.353 161 N HA 0.305 5.049 4.740 0.006 0.000 0.185 161 N C 1.101 176.818 175.510 0.345 0.000 1.098 161 N CA 1.070 54.238 53.050 0.197 0.000 0.872 161 N CB 0.680 39.011 38.487 -0.259 0.000 0.970 161 N HN 0.869 nan 8.380 nan 0.000 0.467 162 G N 1.312 110.240 108.800 0.213 0.000 2.796 162 G HA2 -0.251 3.713 3.960 0.006 0.000 0.571 162 G HA3 -0.251 3.713 3.960 0.006 0.000 0.571 162 G C -0.893 174.057 174.900 0.084 0.000 1.370 162 G CA -0.473 44.795 45.100 0.280 0.000 0.856 162 G HN 0.303 nan 8.290 nan 0.000 0.538 163 D N -0.323 119.825 120.400 -0.419 0.000 2.424 163 D HA 0.427 5.071 4.640 0.006 0.000 0.244 163 D C 2.043 178.108 176.300 -0.392 0.000 1.134 163 D CA 0.982 54.633 54.000 -0.582 0.000 0.881 163 D CB 0.945 41.103 40.800 -1.071 0.000 1.191 163 D HN 0.985 nan 8.370 nan 0.000 0.445 164 S N 4.067 119.637 115.700 -0.217 0.000 2.400 164 S HA -0.244 4.230 4.470 0.006 0.000 0.232 164 S C 1.723 175.792 174.600 -0.885 0.000 1.025 164 S CA 0.744 58.617 58.200 -0.546 0.000 0.993 164 S CB -0.248 62.740 63.200 -0.353 0.000 0.808 164 S HN 0.589 nan 8.310 nan 0.000 0.478 165 R N -0.319 119.866 120.500 -0.525 0.000 2.200 165 R HA -0.054 4.290 4.340 0.006 0.000 0.234 165 R C 1.865 178.169 176.300 0.007 0.000 1.127 165 R CA 1.365 57.273 56.100 -0.321 0.000 0.989 165 R CB -0.507 29.490 30.300 -0.504 0.000 0.869 165 R HN 0.478 nan 8.270 nan 0.000 0.459 166 Y N 0.514 120.785 120.300 -0.048 0.000 2.145 166 Y HA -0.216 4.337 4.550 0.006 0.000 0.286 166 Y C 2.078 178.179 175.900 0.336 0.000 1.145 166 Y CA 0.732 58.976 58.100 0.240 0.000 1.148 166 Y CB -0.992 37.647 38.460 0.298 0.000 0.981 166 Y HN 0.111 nan 8.280 nan 0.000 0.507 167 F N -1.622 118.581 119.950 0.422 0.000 2.661 167 F HA 0.128 4.659 4.527 0.007 0.000 0.298 167 F C 1.510 177.511 175.800 0.336 0.000 1.137 167 F CA 0.349 58.561 58.000 0.354 0.000 1.454 167 F CB -1.425 37.653 39.000 0.130 0.000 1.103 167 F HN -0.090 nan 8.300 nan 0.000 0.577 168 L N -0.442 120.899 121.223 0.197 0.000 2.217 168 L HA -0.127 4.216 4.340 0.006 0.000 0.211 168 L C 2.555 179.694 176.870 0.448 0.000 1.107 168 L CA 0.686 55.724 54.840 0.331 0.000 0.783 168 L CB -0.798 41.409 42.059 0.247 0.000 0.919 168 L HN 0.511 nan 8.230 nan 0.000 0.442 169 W N 2.986 124.422 121.300 0.227 0.000 2.302 169 W HA -0.222 4.440 4.660 0.004 0.000 0.320 169 W C -0.759 175.829 176.519 0.115 0.000 1.241 169 W CA 1.920 59.252 57.345 -0.022 0.000 1.264 169 W CB -1.340 28.187 29.460 0.111 0.000 1.154 169 W HN 0.112 nan 8.180 nan 0.000 0.483 170 P HA -0.172 nan 4.420 nan 0.000 0.217 170 P C 1.846 179.124 177.300 -0.036 0.000 1.150 170 P CA 2.041 65.156 63.100 0.026 0.000 0.832 170 P CB -0.339 31.458 31.700 0.162 0.000 0.787 171 L N -1.154 120.102 121.223 0.055 0.000 2.034 171 L HA -0.121 4.223 4.340 0.006 0.000 0.203 171 L C 2.674 179.539 176.870 -0.008 0.000 1.074 171 L CA 1.436 56.272 54.840 -0.006 0.000 0.748 171 L CB -1.150 40.937 42.059 0.047 0.000 0.905 171 L HN -0.066 nan 8.230 nan 0.000 0.439 172 Q N -0.938 118.917 119.800 0.093 0.000 2.016 172 Q HA -0.233 4.111 4.340 0.006 0.000 0.200 172 Q C 2.113 178.182 176.000 0.116 0.000 0.978 172 Q CA 1.967 57.850 55.803 0.134 0.000 0.833 172 Q CB -0.157 28.753 28.738 0.287 0.000 0.895 172 Q HN 0.513 nan 8.270 nan 0.000 0.427 173 H N -0.456 118.519 119.070 -0.158 0.000 2.300 173 H HA 0.077 4.636 4.556 0.005 0.000 0.312 173 H C 2.042 177.217 175.328 -0.255 0.000 1.057 173 H CA 1.530 57.383 56.048 -0.325 0.000 1.380 173 H CB -0.453 28.641 29.762 -1.112 0.000 1.424 173 H HN 0.225 nan 8.280 nan 0.000 0.534 174 G N -1.103 107.412 108.800 -0.474 0.000 2.450 174 G HA2 -0.239 3.725 3.960 0.006 0.000 0.220 174 G HA3 -0.239 3.725 3.960 0.006 0.000 0.220 174 G C 1.292 175.987 174.900 -0.342 0.000 1.130 174 G CA 1.588 46.443 45.100 -0.409 0.000 0.760 174 G HN 0.500 nan 8.290 nan 0.000 0.557 175 T N 0.093 114.529 114.554 -0.197 0.000 3.348 175 T HA 0.196 4.550 4.350 0.006 0.000 0.233 175 T C 2.380 177.109 174.700 0.048 0.000 0.960 175 T CA 0.155 62.187 62.100 -0.113 0.000 1.343 175 T CB -0.276 68.524 68.868 -0.114 0.000 1.068 175 T HN 0.060 nan 8.240 nan 0.000 0.410 176 L N 1.006 122.267 121.223 0.064 0.000 1.970 176 L HA -0.157 4.187 4.340 0.006 0.000 0.212 176 L C 2.753 179.819 176.870 0.327 0.000 1.071 176 L CA 1.687 56.647 54.840 0.200 0.000 0.751 176 L CB -0.759 41.324 42.059 0.040 0.000 0.889 176 L HN 0.410 nan 8.230 nan 0.000 0.432 177 H N -0.088 119.060 119.070 0.129 0.000 2.387 177 H HA -0.256 4.303 4.556 0.005 0.000 0.299 177 H C 2.118 177.484 175.328 0.062 0.000 1.099 177 H CA 1.825 57.961 56.048 0.147 0.000 1.315 177 H CB -0.272 29.587 29.762 0.161 0.000 1.380 177 H HN 0.301 nan 8.280 nan 0.000 0.513 178 F N 0.625 120.514 119.950 -0.101 0.000 2.250 178 F HA -0.174 4.359 4.527 0.009 0.000 0.301 178 F C 2.223 177.890 175.800 -0.223 0.000 1.077 178 F CA 1.270 58.915 58.000 -0.592 0.000 1.348 178 F CB -0.343 38.173 39.000 -0.806 0.000 1.040 178 F HN 0.166 nan 8.300 nan 0.000 0.509 179 C N 0.543 119.887 119.300 0.074 0.000 2.673 179 C HA 0.459 4.923 4.460 0.006 0.000 0.274 179 C C 1.857 176.770 174.990 -0.128 0.000 1.276 179 C CA 0.571 59.610 59.018 0.036 0.000 1.701 179 C CB -1.062 26.804 27.740 0.210 0.000 1.836 179 C HN 0.856 nan 8.230 nan 0.000 0.596 180 G N 0.173 108.910 108.800 -0.105 0.000 2.175 180 G HA2 -0.241 3.723 3.960 0.006 0.000 0.244 180 G HA3 -0.241 3.723 3.960 0.006 0.000 0.244 180 G C 0.008 174.804 174.900 -0.174 0.000 0.982 180 G CA -0.439 44.555 45.100 -0.177 0.000 0.641 180 G HN 0.389 nan 8.290 nan 0.000 0.527 181 F N 1.147 121.057 119.950 -0.066 0.000 2.518 181 F HA 0.535 5.066 4.527 0.007 0.000 0.359 181 F C 1.011 176.757 175.800 -0.090 0.000 1.118 181 F CA 0.205 58.186 58.000 -0.032 0.000 1.287 181 F CB 0.782 39.811 39.000 0.048 0.000 1.132 181 F HN -0.136 nan 8.300 nan 0.000 0.587 182 K N 2.097 122.609 120.400 0.187 0.000 2.248 182 K HA 0.437 4.761 4.320 0.006 0.000 0.281 182 K C -1.079 175.582 176.600 0.101 0.000 1.054 182 K CA -0.326 56.001 56.287 0.067 0.000 0.903 182 K CB 1.182 33.714 32.500 0.053 0.000 1.077 182 K HN 0.281 nan 8.250 nan 0.000 0.474 183 V N 5.492 125.429 119.914 0.038 0.000 2.406 183 V HA 0.283 4.407 4.120 0.006 0.000 0.272 183 V C 0.237 176.302 176.094 -0.050 0.000 1.043 183 V CA -0.796 61.507 62.300 0.005 0.000 0.915 183 V CB 0.618 32.434 31.823 -0.011 0.000 0.988 183 V HN 0.588 nan 8.190 nan 0.000 0.466 184 L N 3.610 124.816 121.223 -0.029 0.000 2.421 184 L HA 0.584 4.927 4.340 0.006 0.000 0.263 184 L C 1.003 177.839 176.870 -0.056 0.000 1.122 184 L CA -0.498 54.319 54.840 -0.037 0.000 0.804 184 L CB 0.916 42.965 42.059 -0.017 0.000 1.150 184 L HN 0.749 nan 8.230 nan 0.000 0.457 185 A N 3.562 126.357 122.820 -0.040 0.000 2.567 185 A HA 0.233 4.557 4.320 0.006 0.000 0.240 185 A C -2.067 175.527 177.584 0.016 0.000 1.053 185 A CA -0.770 51.263 52.037 -0.006 0.000 0.755 185 A CB -0.802 18.234 19.000 0.061 0.000 0.978 185 A HN 0.448 nan 8.150 nan 0.000 0.507 186 P HA 0.127 nan 4.420 nan 0.000 0.270 186 P C -0.771 176.495 177.300 -0.057 0.000 1.223 186 P CA -0.053 63.040 63.100 -0.012 0.000 0.785 186 P CB 0.607 32.312 31.700 0.008 0.000 0.923 187 Q N 1.620 121.315 119.800 -0.175 0.000 2.381 187 Q HA 0.466 4.810 4.340 0.006 0.000 0.263 187 Q C -1.145 174.634 176.000 -0.369 0.000 1.030 187 Q CA -0.183 55.455 55.803 -0.274 0.000 0.772 187 Q CB -0.115 28.289 28.738 -0.556 0.000 1.232 187 Q HN 0.333 nan 8.270 nan 0.000 0.476 188 I N 2.682 123.054 120.570 -0.331 0.000 2.355 188 I HA 0.332 4.506 4.170 0.006 0.000 0.288 188 I C -0.408 175.396 176.117 -0.522 0.000 0.999 188 I CA -0.683 60.305 61.300 -0.521 0.000 1.163 188 I CB 1.910 39.468 38.000 -0.737 0.000 1.316 188 I HN 0.482 nan 8.210 nan 0.000 0.454 189 S N 6.619 122.072 115.700 -0.412 0.000 2.464 189 S HA 0.412 4.886 4.470 0.006 0.000 0.313 189 S C -0.227 174.227 174.600 -0.243 0.000 1.078 189 S CA -0.526 57.562 58.200 -0.187 0.000 1.096 189 S CB -0.274 62.980 63.200 0.089 0.000 1.032 189 S HN 0.242 nan 8.310 nan 0.000 0.498 190 F N 2.182 122.095 119.950 -0.062 0.000 2.538 190 F HA 0.299 4.829 4.527 0.006 0.000 0.371 190 F C 1.272 177.023 175.800 -0.083 0.000 1.087 190 F CA -0.376 57.595 58.000 -0.048 0.000 1.250 190 F CB 0.073 39.071 39.000 -0.002 0.000 1.110 190 F HN 0.724 nan 8.300 nan 0.000 0.570 191 A N 4.649 127.541 122.820 0.121 0.000 1.949 191 A HA -0.194 4.130 4.320 0.006 0.000 0.255 191 A C -1.566 175.945 177.584 -0.120 0.000 1.286 191 A CA 0.231 52.275 52.037 0.012 0.000 0.755 191 A CB -1.233 17.801 19.000 0.057 0.000 1.161 191 A HN 0.603 nan 8.150 nan 0.000 0.308 192 P HA -0.085 nan 4.420 nan 0.000 0.227 192 P C 0.969 178.078 177.300 -0.319 0.000 1.161 192 P CA 1.145 63.923 63.100 -0.536 0.000 0.788 192 P CB 0.197 31.143 31.700 -1.257 0.000 0.822 193 E N -0.598 119.488 120.200 -0.190 0.000 2.208 193 E HA -0.066 4.287 4.350 0.006 0.000 0.193 193 E C 1.860 178.416 176.600 -0.074 0.000 0.988 193 E CA 0.602 56.941 56.400 -0.103 0.000 0.828 193 E CB -0.149 29.517 29.700 -0.057 0.000 0.763 193 E HN 0.208 nan 8.360 nan 0.000 0.478 194 I N 1.112 121.639 120.570 -0.071 0.000 2.385 194 I HA 0.022 4.196 4.170 0.006 0.000 0.244 194 I C 1.482 177.569 176.117 -0.050 0.000 1.089 194 I CA 0.275 61.547 61.300 -0.046 0.000 1.410 194 I CB -1.353 36.630 38.000 -0.028 0.000 1.117 194 I HN -0.093 nan 8.210 nan 0.000 0.429 195 A N 1.587 124.368 122.820 -0.065 0.000 2.567 195 A HA 0.158 4.482 4.320 0.006 0.000 0.236 195 A C 0.920 178.475 177.584 -0.050 0.000 1.088 195 A CA 0.476 52.480 52.037 -0.056 0.000 0.776 195 A CB -0.223 18.734 19.000 -0.071 0.000 1.033 195 A HN 0.519 nan 8.150 nan 0.000 0.513 196 S N -0.314 115.370 115.700 -0.027 0.000 2.645 196 S HA 0.286 4.760 4.470 0.006 0.000 0.266 196 S C 0.743 175.340 174.600 -0.004 0.000 1.258 196 S CA -0.210 57.981 58.200 -0.014 0.000 0.990 196 S CB 0.849 64.047 63.200 -0.004 0.000 0.967 196 S HN 0.649 nan 8.310 nan 0.000 0.556 197 E N 1.141 121.346 120.200 0.008 0.000 2.118 197 E HA -0.172 4.182 4.350 0.006 0.000 0.195 197 E C 1.789 178.412 176.600 0.038 0.000 0.992 197 E CA 1.607 58.023 56.400 0.027 0.000 0.804 197 E CB -0.376 29.340 29.700 0.026 0.000 0.741 197 E HN 0.770 nan 8.360 nan 0.000 0.458 198 E N 0.758 120.974 120.200 0.028 0.000 2.072 198 E HA -0.140 4.214 4.350 0.006 0.000 0.191 198 E C 1.994 178.619 176.600 0.041 0.000 0.985 198 E CA 1.051 57.470 56.400 0.032 0.000 0.801 198 E CB -0.159 29.554 29.700 0.022 0.000 0.750 198 E HN 0.359 nan 8.360 nan 0.000 0.452 199 E N 0.522 120.740 120.200 0.030 0.000 2.106 199 E HA -0.105 4.249 4.350 0.006 0.000 0.192 199 E C 2.112 178.746 176.600 0.057 0.000 0.984 199 E CA 0.632 57.051 56.400 0.033 0.000 0.806 199 E CB -0.072 29.634 29.700 0.009 0.000 0.750 199 E HN 0.165 nan 8.360 nan 0.000 0.458 200 R N 0.864 121.397 120.500 0.055 0.000 2.081 200 R HA -0.079 4.265 4.340 0.006 0.000 0.235 200 R C 2.213 178.669 176.300 0.260 0.000 1.131 200 R CA 0.886 57.072 56.100 0.143 0.000 0.960 200 R CB -0.100 30.278 30.300 0.129 0.000 0.856 200 R HN -0.016 nan 8.270 nan 0.000 0.436 201 K N 0.118 120.610 120.400 0.154 0.000 2.057 201 K HA -0.068 4.256 4.320 0.006 0.000 0.207 201 K C 2.177 178.843 176.600 0.111 0.000 1.049 201 K CA 1.518 57.877 56.287 0.119 0.000 0.931 201 K CB -0.780 31.765 32.500 0.074 0.000 0.714 201 K HN 0.328 nan 8.250 nan 0.000 0.440 202 G N 1.451 110.310 108.800 0.099 0.000 2.440 202 G HA2 -0.260 3.704 3.960 0.006 0.000 0.218 202 G HA3 -0.260 3.704 3.960 0.006 0.000 0.218 202 G C 1.645 176.615 174.900 0.117 0.000 1.154 202 G CA 1.020 46.173 45.100 0.088 0.000 0.767 202 G HN 0.208 nan 8.290 nan 0.000 0.552 203 M N 0.551 120.249 119.600 0.164 0.000 2.099 203 M HA -0.052 4.432 4.480 0.006 0.000 0.262 203 M C 2.865 179.283 176.300 0.197 0.000 1.067 203 M CA 1.653 57.077 55.300 0.206 0.000 1.124 203 M CB -0.596 32.199 32.600 0.324 0.000 1.353 203 M HN 0.222 nan 8.290 nan 0.000 0.410 204 V N -1.301 118.719 119.914 0.177 0.000 2.407 204 V HA -0.144 3.980 4.120 0.006 0.000 0.248 204 V C 2.425 178.591 176.094 0.120 0.000 1.055 204 V CA 1.798 64.148 62.300 0.084 0.000 1.049 204 V CB -1.789 30.024 31.823 -0.016 0.000 0.662 204 V HN 0.385 nan 8.190 nan 0.000 0.455 205 A N 0.796 123.672 122.820 0.093 0.000 1.902 205 A HA 0.098 4.422 4.320 0.006 0.000 0.217 205 A C 2.506 180.135 177.584 0.076 0.000 1.181 205 A CA 2.296 54.370 52.037 0.062 0.000 0.623 205 A CB -1.084 17.945 19.000 0.049 0.000 0.818 205 A HN 0.977 nan 8.150 nan 0.000 0.443 206 A N -1.332 121.555 122.820 0.112 0.000 1.933 206 A HA -0.184 4.139 4.320 0.006 0.000 0.218 206 A C 2.112 179.806 177.584 0.183 0.000 1.175 206 A CA 1.272 53.381 52.037 0.120 0.000 0.628 206 A CB -0.905 18.169 19.000 0.123 0.000 0.814 206 A HN 0.866 nan 8.150 nan 0.000 0.444 207 W N 1.543 122.819 121.300 -0.039 0.000 2.378 207 W HA -0.249 4.414 4.660 0.006 0.000 0.313 207 W C 2.579 179.052 176.519 -0.076 0.000 1.197 207 W CA 1.988 59.293 57.345 -0.068 0.000 1.304 207 W CB -0.100 29.303 29.460 -0.095 0.000 1.148 207 W HN 0.517 nan 8.180 nan 0.000 0.494 208 S N 0.527 116.156 115.700 -0.119 0.000 2.368 208 S HA -0.275 4.198 4.470 0.006 0.000 0.224 208 S C 1.636 176.114 174.600 -0.202 0.000 1.029 208 S CA 1.500 59.536 58.200 -0.274 0.000 0.988 208 S CB -0.946 62.165 63.200 -0.149 0.000 0.838 208 S HN 0.482 nan 8.310 nan 0.000 0.462 209 Q N 0.902 120.648 119.800 -0.090 0.000 2.084 209 Q HA -0.100 4.244 4.340 0.006 0.000 0.202 209 Q C 2.516 178.465 176.000 -0.085 0.000 0.978 209 Q CA 1.488 57.253 55.803 -0.064 0.000 0.844 209 Q CB -0.272 28.458 28.738 -0.014 0.000 0.898 209 Q HN 0.664 nan 8.270 nan 0.000 0.426 210 R N 0.984 121.439 120.500 -0.075 0.000 2.081 210 R HA -0.118 4.226 4.340 0.006 0.000 0.235 210 R C 2.119 178.290 176.300 -0.216 0.000 1.131 210 R CA 0.969 57.022 56.100 -0.079 0.000 0.960 210 R CB -0.197 30.130 30.300 0.044 0.000 0.856 210 R HN 0.238 nan 8.270 nan 0.000 0.436 211 L N 0.864 121.848 121.223 -0.399 0.000 2.265 211 L HA -0.183 4.160 4.340 0.006 0.000 0.215 211 L C 2.396 179.080 176.870 -0.311 0.000 1.117 211 L CA 1.178 55.719 54.840 -0.499 0.000 0.782 211 L CB -0.409 41.233 42.059 -0.695 0.000 0.914 211 L HN 0.376 nan 8.230 nan 0.000 0.441 212 Q N -0.402 119.277 119.800 -0.201 0.000 2.170 212 Q HA -0.156 4.188 4.340 0.006 0.000 0.203 212 Q C 1.450 177.413 176.000 -0.063 0.000 0.976 212 Q CA 1.894 57.635 55.803 -0.105 0.000 0.858 212 Q CB -0.112 28.583 28.738 -0.071 0.000 0.907 212 Q HN 0.593 nan 8.270 nan 0.000 0.433 213 T N -2.774 111.725 114.554 -0.092 0.000 3.339 213 T HA 0.222 4.576 4.350 0.006 0.000 0.292 213 T C 1.151 175.788 174.700 -0.105 0.000 1.012 213 T CA -0.299 61.773 62.100 -0.046 0.000 0.937 213 T CB -0.169 68.689 68.868 -0.015 0.000 1.164 213 T HN 0.124 nan 8.240 nan 0.000 0.509 214 I N -1.944 118.461 120.570 -0.276 0.000 2.454 214 I HA 0.132 4.306 4.170 0.006 0.000 0.254 214 I C 1.808 177.725 176.117 -0.334 0.000 1.156 214 I CA 0.468 61.545 61.300 -0.372 0.000 1.433 214 I CB -1.208 36.431 38.000 -0.601 0.000 1.082 214 I HN 0.327 nan 8.210 nan 0.000 0.432 215 W N 1.009 122.292 121.300 -0.028 0.000 2.595 215 W HA 0.008 4.671 4.660 0.005 0.000 0.257 215 W C 2.117 178.631 176.519 -0.009 0.000 1.267 215 W CA 0.037 57.372 57.345 -0.017 0.000 1.300 215 W CB -0.173 29.273 29.460 -0.022 0.000 1.120 215 W HN -0.059 nan 8.180 nan 0.000 0.618 216 K N 0.525 121.010 120.400 0.142 0.000 2.356 216 K HA 0.054 4.378 4.320 0.006 0.000 0.195 216 K C 0.277 176.909 176.600 0.053 0.000 1.037 216 K CA 0.326 56.668 56.287 0.092 0.000 1.014 216 K CB -0.015 32.523 32.500 0.065 0.000 0.815 216 K HN 0.064 nan 8.250 nan 0.000 0.507 217 E N 1.038 121.252 120.200 0.024 0.000 2.398 217 E HA 0.018 4.372 4.350 0.006 0.000 0.263 217 E C -0.618 175.997 176.600 0.025 0.000 1.046 217 E CA 0.256 56.663 56.400 0.011 0.000 0.908 217 E CB 0.627 30.315 29.700 -0.021 0.000 0.963 217 E HN 0.135 nan 8.360 nan 0.000 0.431 218 E N 2.425 122.638 120.200 0.023 0.000 2.204 218 E HA 0.265 4.619 4.350 0.006 0.000 0.276 218 E C -2.307 174.298 176.600 0.008 0.000 0.974 218 E CA -2.069 54.344 56.400 0.023 0.000 0.815 218 E CB 0.978 30.694 29.700 0.026 0.000 1.119 218 E HN 0.230 nan 8.360 nan 0.000 0.393 219 P HA 0.031 nan 4.420 nan 0.000 0.271 219 P C -0.277 176.989 177.300 -0.057 0.000 1.216 219 P CA -0.110 62.976 63.100 -0.023 0.000 0.771 219 P CB 0.271 31.967 31.700 -0.006 0.000 0.864 220 I N 1.365 121.852 120.570 -0.138 0.000 2.779 220 I HA 0.337 4.510 4.170 0.006 0.000 0.285 220 I C -2.021 173.948 176.117 -0.245 0.000 1.134 220 I CA -2.194 58.948 61.300 -0.262 0.000 1.398 220 I CB 0.188 37.813 38.000 -0.626 0.000 1.404 220 I HN 0.196 nan 8.210 nan 0.000 0.587 221 P HA 0.091 nan 4.420 nan 0.000 0.266 221 P C -0.349 176.921 177.300 -0.050 0.000 1.586 221 P CA -0.299 62.782 63.100 -0.031 0.000 1.088 221 P CB 0.319 32.071 31.700 0.086 0.000 1.584 222 C N 5.452 124.782 119.300 0.050 0.000 2.734 222 C HA 0.207 4.671 4.460 0.006 0.000 0.398 222 C C 0.923 176.145 174.990 0.387 0.000 1.090 222 C CA 0.378 59.540 59.018 0.241 0.000 1.251 222 C CB -2.343 25.673 27.740 0.459 0.000 1.789 222 C HN 0.665 nan 8.230 nan 0.000 0.556 223 T N 0.849 115.669 114.554 0.444 0.000 2.916 223 T HA 0.632 4.985 4.350 0.006 0.000 0.292 223 T C 0.935 175.951 174.700 0.527 0.000 1.064 223 T CA -0.112 62.227 62.100 0.398 0.000 1.011 223 T CB 1.663 70.720 68.868 0.315 0.000 1.152 223 T HN 0.462 nan 8.240 nan 0.000 0.510 224 A N 0.384 123.405 122.820 0.335 0.000 1.940 224 A HA -0.163 4.160 4.320 0.006 0.000 0.219 224 A C 2.163 179.841 177.584 0.157 0.000 1.176 224 A CA 1.890 53.974 52.037 0.078 0.000 0.631 224 A CB -1.411 17.635 19.000 0.076 0.000 0.814 224 A HN 1.051 nan 8.150 nan 0.000 0.446 225 H N -2.375 116.795 119.070 0.166 0.000 2.387 225 H HA -0.193 4.367 4.556 0.008 0.000 0.299 225 H C 1.968 177.373 175.328 0.128 0.000 1.090 225 H CA 1.996 58.127 56.048 0.139 0.000 1.332 225 H CB -0.361 29.478 29.762 0.128 0.000 1.386 225 H HN 0.727 nan 8.280 nan 0.000 0.516 226 W N 1.343 122.750 121.300 0.179 0.000 2.381 226 W HA -0.177 4.487 4.660 0.006 0.000 0.301 226 W C 2.260 178.678 176.519 -0.168 0.000 1.205 226 W CA 2.101 59.467 57.345 0.036 0.000 1.285 226 W CB -0.383 29.081 29.460 0.006 0.000 1.133 226 W HN 0.311 nan 8.180 nan 0.000 0.521 227 H N -1.855 117.199 119.070 -0.028 0.000 2.363 227 H HA -0.014 4.546 4.556 0.006 0.000 0.301 227 H C 1.561 176.537 175.328 -0.587 0.000 1.074 227 H CA 2.457 58.235 56.048 -0.449 0.000 1.354 227 H CB -0.631 28.693 29.762 -0.731 0.000 1.397 227 H HN 0.144 nan 8.280 nan 0.000 0.516 228 F N -0.578 119.401 119.950 0.048 0.000 2.514 228 F HA 0.299 4.829 4.527 0.005 0.000 0.281 228 F C 1.986 177.714 175.800 -0.121 0.000 1.060 228 F CA 0.214 58.214 58.000 -0.000 0.000 1.397 228 F CB -0.754 38.142 39.000 -0.172 0.000 1.129 228 F HN 0.089 nan 8.300 nan 0.000 0.620 229 G N 0.165 108.876 108.800 -0.148 0.000 2.680 229 G HA2 0.254 4.218 3.960 0.006 0.000 0.274 229 G HA3 0.254 4.218 3.960 0.006 0.000 0.274 229 G C -0.437 174.256 174.900 -0.345 0.000 1.292 229 G CA -0.002 44.831 45.100 -0.444 0.000 1.007 229 G HN 0.224 nan 8.290 nan 0.000 0.578 230 Q N 0.000 119.617 119.800 -0.304 0.000 2.315 230 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 230 Q CA 0.000 55.719 55.803 -0.139 0.000 1.022 230 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481