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 2b92_1_A DATA FIRST_RESID 6 DATA SEQUENCE HMTGPMCLIE NTNGRLMANP EALKILSAIT QPMVVVAIVG LYRTGKSYLM DATA SEQUENCE NKLAGKKKGF SLGSTVQSHT KGIWMWCVPH PKKPGHILVL LDTEGLGDVE DATA SEQUENCE KGDNQNDSWI FALAVLLSST FVYNSIGTIN QQAMDQLYYV TELTHRIRSK DATA SEQUENCE SXXXXXXXXX XXXXXXVSFF PDFVWTLRDF SLDLEADGQP LTPDEYLTYS DATA SEQUENCE LKLKKGTSQK DETFNLPRLC IRKFFPKKKC FVFDRPVHRR KLAQLEKLQD DATA SEQUENCE EELDPEFVQQ VADFCSYIFS NSKTKTLSGG IQVNGPRLES LVLTYVNAIS DATA SEQUENCE SGD 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 6 H HA 0.000 nan 4.556 nan 0.000 0.296 6 H C 0.000 175.387 175.328 0.098 0.000 0.993 6 H CA 0.000 56.082 56.048 0.057 0.000 1.023 6 H CB 0.000 29.792 29.762 0.049 0.000 1.292 7 M N 2.704 122.532 119.600 0.380 0.000 2.200 7 M HA 0.077 4.555 4.480 -0.002 0.000 0.355 7 M C 1.206 177.743 176.300 0.395 0.000 1.283 7 M CA 0.432 55.934 55.300 0.337 0.000 1.124 7 M CB 1.120 33.965 32.600 0.408 0.000 1.625 7 M HN 0.565 nan 8.290 nan 0.000 0.463 8 T N 0.411 115.090 114.554 0.208 0.000 3.035 8 T HA 0.333 4.682 4.350 -0.002 0.000 0.259 8 T C 0.727 175.453 174.700 0.044 0.000 1.078 8 T CA 0.366 62.564 62.100 0.165 0.000 1.132 8 T CB 0.034 68.942 68.868 0.066 0.000 0.900 8 T HN 0.751 nan 8.240 nan 0.000 0.480 9 G N 1.440 110.084 108.800 -0.260 0.000 2.649 9 G HA2 0.617 4.575 3.960 -0.002 0.000 0.290 9 G HA3 0.617 4.575 3.960 -0.002 0.000 0.290 9 G C -3.345 170.877 174.900 -1.130 0.000 1.426 9 G CA -1.477 43.062 45.100 -0.935 0.000 0.794 9 G HN 0.003 nan 8.290 nan 0.000 0.483 10 P HA 0.466 nan 4.420 nan 0.000 0.276 10 P C -0.515 176.746 177.300 -0.066 0.000 1.244 10 P CA -0.280 62.399 63.100 -0.701 0.000 0.801 10 P CB 1.491 32.720 31.700 -0.784 0.000 1.006 11 M N 0.151 119.809 119.600 0.096 0.000 2.550 11 M HA 0.435 4.914 4.480 -0.002 0.000 0.292 11 M C -0.831 175.270 176.300 -0.332 0.000 1.221 11 M CA -1.081 54.206 55.300 -0.022 0.000 0.873 11 M CB 1.847 34.396 32.600 -0.085 0.000 1.727 11 M HN 0.239 nan 8.290 nan 0.000 0.459 12 C N 3.428 122.085 119.300 -1.071 0.000 2.651 12 C HA 0.226 4.685 4.460 -0.002 0.000 0.410 12 C C 1.404 176.099 174.990 -0.492 0.000 1.372 12 C CA -0.304 57.953 59.018 -1.269 0.000 1.707 12 C CB -0.504 26.385 27.740 -1.418 0.000 2.501 12 C HN 0.950 nan 8.230 nan 0.000 0.598 13 L N 6.526 127.573 121.223 -0.294 0.000 2.145 13 L HA 0.496 4.835 4.340 -0.002 0.000 0.201 13 L C 0.572 177.381 176.870 -0.101 0.000 1.075 13 L CA 1.575 56.345 54.840 -0.117 0.000 0.773 13 L CB -0.097 41.959 42.059 -0.005 0.000 0.936 13 L HN 0.728 nan 8.230 nan 0.000 0.451 14 I N 0.450 120.960 120.570 -0.099 0.000 2.410 14 I HA 0.226 4.395 4.170 -0.002 0.000 0.286 14 I C -0.394 175.678 176.117 -0.075 0.000 1.009 14 I CA -0.443 60.825 61.300 -0.053 0.000 1.111 14 I CB 1.607 39.616 38.000 0.015 0.000 1.262 14 I HN 0.101 nan 8.210 nan 0.000 0.443 15 E N 4.523 124.682 120.200 -0.070 0.000 2.349 15 E HA 0.220 4.569 4.350 -0.002 0.000 0.265 15 E C -0.399 176.203 176.600 0.003 0.000 1.064 15 E CA -0.464 55.905 56.400 -0.051 0.000 0.886 15 E CB 0.840 30.508 29.700 -0.054 0.000 1.036 15 E HN 0.288 nan 8.360 nan 0.000 0.413 16 N N 1.376 120.093 118.700 0.029 0.000 2.716 16 N HA 0.158 4.897 4.740 -0.002 0.000 0.253 16 N C -1.866 173.675 175.510 0.051 0.000 1.170 16 N CA -0.246 52.836 53.050 0.053 0.000 0.807 16 N CB 1.107 39.640 38.487 0.077 0.000 1.183 16 N HN 0.235 nan 8.380 nan 0.000 0.524 17 T N 1.899 116.477 114.554 0.040 0.000 2.786 17 T HA 0.307 4.655 4.350 -0.002 0.000 0.283 17 T C 0.100 174.823 174.700 0.038 0.000 0.992 17 T CA -0.548 61.574 62.100 0.037 0.000 0.954 17 T CB 0.281 69.164 68.868 0.025 0.000 0.934 17 T HN 0.527 nan 8.240 nan 0.000 0.440 18 N N 2.147 120.871 118.700 0.041 0.000 2.714 18 N HA -0.221 4.518 4.740 -0.002 0.000 0.252 18 N C 1.117 176.657 175.510 0.050 0.000 1.014 18 N CA 0.940 54.014 53.050 0.040 0.000 0.735 18 N CB -1.027 37.479 38.487 0.032 0.000 0.924 18 N HN 1.186 nan 8.380 nan 0.000 0.540 19 G N -1.624 107.214 108.800 0.064 0.000 2.168 19 G HA2 -0.378 3.581 3.960 -0.002 0.000 0.263 19 G HA3 -0.378 3.581 3.960 -0.002 0.000 0.263 19 G C 0.024 174.976 174.900 0.087 0.000 0.977 19 G CA 0.232 45.387 45.100 0.092 0.000 0.659 19 G HN 0.334 nan 8.290 nan 0.000 0.533 20 R N -0.018 120.515 120.500 0.054 0.000 2.229 20 R HA 0.599 4.938 4.340 -0.002 0.000 0.328 20 R C 0.413 176.729 176.300 0.027 0.000 1.009 20 R CA -0.748 55.369 56.100 0.029 0.000 0.864 20 R CB 0.667 30.976 30.300 0.015 0.000 1.085 20 R HN 0.322 nan 8.270 nan 0.000 0.453 21 L N 3.628 124.857 121.223 0.011 0.000 2.289 21 L HA 0.545 4.884 4.340 -0.002 0.000 0.285 21 L C 0.494 177.358 176.870 -0.011 0.000 1.049 21 L CA -0.013 54.833 54.840 0.010 0.000 0.804 21 L CB 1.017 43.086 42.059 0.017 0.000 1.195 21 L HN 0.308 nan 8.230 nan 0.000 0.428 22 M N 2.629 122.224 119.600 -0.008 0.000 2.386 22 M HA 0.598 5.077 4.480 -0.002 0.000 0.293 22 M C -0.763 175.523 176.300 -0.022 0.000 1.120 22 M CA -0.591 54.699 55.300 -0.017 0.000 0.909 22 M CB 2.214 34.803 32.600 -0.018 0.000 1.661 22 M HN 0.713 nan 8.290 nan 0.000 0.452 23 A N 3.320 126.128 122.820 -0.020 0.000 2.498 23 A HA 0.193 4.512 4.320 -0.002 0.000 0.239 23 A C -0.256 177.305 177.584 -0.039 0.000 1.068 23 A CA -0.049 51.974 52.037 -0.024 0.000 0.766 23 A CB -0.130 18.861 19.000 -0.015 0.000 1.003 23 A HN 0.802 nan 8.150 nan 0.000 0.497 24 N N 2.606 121.272 118.700 -0.057 0.000 2.420 24 N HA 0.322 5.061 4.740 -0.002 0.000 0.249 24 N C -2.091 173.389 175.510 -0.050 0.000 1.033 24 N CA -2.271 50.738 53.050 -0.068 0.000 0.944 24 N CB 1.173 39.592 38.487 -0.113 0.000 1.113 24 N HN 0.147 nan 8.380 nan 0.000 0.502 25 P HA -0.090 nan 4.420 nan 0.000 0.218 25 P C 0.726 178.011 177.300 -0.025 0.000 1.148 25 P CA 0.897 63.981 63.100 -0.027 0.000 0.822 25 P CB 0.415 32.101 31.700 -0.023 0.000 0.784 26 E N -0.896 119.284 120.200 -0.033 0.000 2.338 26 E HA -0.029 4.320 4.350 -0.002 0.000 0.197 26 E C 1.835 178.422 176.600 -0.023 0.000 1.007 26 E CA 0.800 57.183 56.400 -0.027 0.000 0.849 26 E CB -0.499 29.180 29.700 -0.035 0.000 0.774 26 E HN 0.159 nan 8.360 nan 0.000 0.506 27 A N -0.046 122.756 122.820 -0.031 0.000 1.956 27 A HA 0.058 4.377 4.320 -0.002 0.000 0.212 27 A C 2.207 179.794 177.584 0.004 0.000 1.188 27 A CA 0.184 52.212 52.037 -0.015 0.000 0.675 27 A CB -0.274 18.706 19.000 -0.033 0.000 0.845 27 A HN 0.187 nan 8.150 nan 0.000 0.455 28 L N -0.509 120.712 121.223 -0.003 0.000 2.056 28 L HA -0.158 4.181 4.340 -0.002 0.000 0.207 28 L C 2.496 179.370 176.870 0.006 0.000 1.078 28 L CA 1.768 56.610 54.840 0.003 0.000 0.749 28 L CB -0.483 41.573 42.059 -0.004 0.000 0.901 28 L HN 0.319 nan 8.230 nan 0.000 0.433 29 K N 0.941 121.342 120.400 0.002 0.000 2.113 29 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 29 K C 1.856 178.467 176.600 0.017 0.000 1.047 29 K CA 1.603 57.894 56.287 0.006 0.000 0.928 29 K CB -0.206 32.294 32.500 0.002 0.000 0.716 29 K HN 0.192 nan 8.250 nan 0.000 0.446 30 I N -0.085 120.498 120.570 0.023 0.000 2.277 30 I HA -0.212 3.957 4.170 -0.002 0.000 0.243 30 I C 1.969 178.115 176.117 0.048 0.000 1.094 30 I CA 0.761 62.086 61.300 0.042 0.000 1.393 30 I CB -0.121 37.910 38.000 0.051 0.000 1.078 30 I HN 0.112 nan 8.210 nan 0.000 0.417 31 L N 0.398 121.646 121.223 0.041 0.000 2.081 31 L HA -0.254 4.085 4.340 -0.002 0.000 0.212 31 L C 2.664 179.553 176.870 0.031 0.000 1.080 31 L CA 1.855 56.719 54.840 0.040 0.000 0.754 31 L CB -0.749 41.333 42.059 0.038 0.000 0.893 31 L HN 0.408 nan 8.230 nan 0.000 0.433 32 S N -0.542 115.172 115.700 0.024 0.000 2.507 32 S HA -0.023 4.446 4.470 -0.002 0.000 0.235 32 S C 1.749 176.361 174.600 0.020 0.000 0.988 32 S CA 0.642 58.851 58.200 0.016 0.000 0.944 32 S CB -0.059 63.147 63.200 0.009 0.000 0.762 32 S HN 0.350 nan 8.310 nan 0.000 0.526 33 A N 0.561 123.399 122.820 0.031 0.000 2.267 33 A HA 0.510 4.829 4.320 -0.002 0.000 0.213 33 A C 0.642 178.255 177.584 0.047 0.000 1.192 33 A CA -0.293 51.766 52.037 0.037 0.000 0.851 33 A CB -0.216 18.811 19.000 0.045 0.000 0.881 33 A HN 0.565 nan 8.150 nan 0.000 0.494 34 I N 1.249 121.845 120.570 0.043 0.000 2.297 34 I HA 0.133 4.302 4.170 -0.002 0.000 0.291 34 I C 1.577 177.704 176.117 0.018 0.000 1.033 34 I CA 0.060 61.383 61.300 0.038 0.000 1.253 34 I CB 1.648 39.663 38.000 0.024 0.000 1.396 34 I HN 0.287 nan 8.210 nan 0.000 0.476 35 T N 1.154 115.717 114.554 0.014 0.000 3.040 35 T HA 0.107 4.456 4.350 -0.002 0.000 0.252 35 T C 0.821 175.509 174.700 -0.020 0.000 1.064 35 T CA -0.121 61.978 62.100 -0.001 0.000 1.110 35 T CB -0.009 68.859 68.868 0.000 0.000 0.921 35 T HN 0.461 nan 8.240 nan 0.000 0.480 36 Q N 3.211 122.995 119.800 -0.026 0.000 2.432 36 Q HA 0.329 4.668 4.340 -0.002 0.000 0.264 36 Q C -2.383 173.579 176.000 -0.063 0.000 1.035 36 Q CA -1.465 54.300 55.803 -0.063 0.000 0.908 36 Q CB -0.039 28.663 28.738 -0.059 0.000 1.280 36 Q HN 0.308 nan 8.270 nan 0.000 0.455 37 P HA 0.024 nan 4.420 nan 0.000 0.272 37 P C -0.943 176.380 177.300 0.039 0.000 1.240 37 P CA 0.207 63.270 63.100 -0.062 0.000 0.791 37 P CB 0.664 32.268 31.700 -0.161 0.000 0.978 38 M N 0.400 120.070 119.600 0.116 0.000 2.327 38 M HA 0.330 4.808 4.480 -0.002 0.000 0.298 38 M C -0.813 175.601 176.300 0.190 0.000 1.065 38 M CA -1.071 54.317 55.300 0.147 0.000 0.916 38 M CB 2.551 35.214 32.600 0.104 0.000 1.630 38 M HN -0.067 nan 8.290 nan 0.000 0.442 39 V N 3.653 123.692 119.914 0.209 0.000 2.407 39 V HA 0.415 4.534 4.120 -0.002 0.000 0.278 39 V C -0.302 175.883 176.094 0.151 0.000 1.037 39 V CA -0.651 61.759 62.300 0.183 0.000 0.900 39 V CB 1.580 33.533 31.823 0.216 0.000 0.983 39 V HN 0.632 nan 8.190 nan 0.000 0.459 40 V N 6.025 126.033 119.914 0.155 0.000 2.384 40 V HA 0.480 4.599 4.120 -0.002 0.000 0.287 40 V C -0.232 175.956 176.094 0.157 0.000 1.020 40 V CA -0.515 61.879 62.300 0.156 0.000 0.850 40 V CB 1.882 33.811 31.823 0.176 0.000 0.987 40 V HN 0.607 nan 8.190 nan 0.000 0.436 41 V N 4.186 124.178 119.914 0.130 0.000 2.448 41 V HA 0.868 4.987 4.120 -0.002 0.000 0.295 41 V C 0.287 176.431 176.094 0.084 0.000 1.025 41 V CA -0.401 61.962 62.300 0.105 0.000 0.859 41 V CB 1.561 33.417 31.823 0.055 0.000 0.988 41 V HN 0.988 nan 8.190 nan 0.000 0.431 42 A N 5.088 127.949 122.820 0.068 0.000 2.354 42 A HA 0.980 5.299 4.320 -0.002 0.000 0.321 42 A C -1.011 176.440 177.584 -0.223 0.000 1.125 42 A CA -0.718 51.314 52.037 -0.009 0.000 0.799 42 A CB 1.623 20.696 19.000 0.123 0.000 1.293 42 A HN 0.915 nan 8.150 nan 0.000 0.452 43 I N 1.221 121.609 120.570 -0.303 0.000 2.607 43 I HA 0.650 4.819 4.170 -0.002 0.000 0.290 43 I C -1.115 174.700 176.117 -0.503 0.000 1.129 43 I CA -0.701 60.322 61.300 -0.462 0.000 1.042 43 I CB 1.892 39.684 38.000 -0.346 0.000 1.242 43 I HN 0.864 nan 8.210 nan 0.000 0.421 44 V N 4.926 124.410 119.914 -0.716 0.000 3.159 44 V HA 1.119 5.238 4.120 -0.002 0.000 0.308 44 V C -0.594 174.980 176.094 -0.866 0.000 1.190 44 V CA 0.321 62.220 62.300 -0.668 0.000 1.037 44 V CB 1.601 33.021 31.823 -0.672 0.000 1.060 44 V HN 1.111 nan 8.190 nan 0.000 0.437 45 G N 1.003 109.374 108.800 -0.715 0.000 2.320 45 G HA2 0.378 4.337 3.960 -0.002 0.000 0.296 45 G HA3 0.378 4.337 3.960 -0.002 0.000 0.296 45 G C -1.358 173.342 174.900 -0.332 0.000 1.306 45 G CA -0.785 43.878 45.100 -0.728 0.000 0.836 45 G HN 1.028 nan 8.290 nan 0.000 0.517 46 L N 0.722 121.841 121.223 -0.173 0.000 2.492 46 L HA 0.218 4.556 4.340 -0.002 0.000 0.280 46 L C 0.906 177.824 176.870 0.081 0.000 1.240 46 L CA -0.433 54.421 54.840 0.023 0.000 0.831 46 L CB 0.354 42.474 42.059 0.102 0.000 1.100 46 L HN 0.755 nan 8.230 nan 0.000 0.505 47 Y N 1.048 121.301 120.300 -0.077 0.000 2.336 47 Y HA 0.313 4.862 4.550 -0.002 0.000 0.331 47 Y C 0.315 176.182 175.900 -0.055 0.000 1.211 47 Y CA -1.453 56.606 58.100 -0.067 0.000 1.346 47 Y CB 0.608 39.045 38.460 -0.039 0.000 1.271 47 Y HN 0.555 nan 8.280 nan 0.000 0.538 48 R N 1.887 122.296 120.500 -0.152 0.000 3.184 48 R HA -0.151 4.188 4.340 -0.002 0.000 0.257 48 R C -0.242 175.954 176.300 -0.174 0.000 0.999 48 R CA 0.846 56.793 56.100 -0.255 0.000 0.670 48 R CB -2.549 27.447 30.300 -0.507 0.000 1.197 48 R HN 1.006 nan 8.270 nan 0.000 0.419 49 T N -1.628 112.855 114.554 -0.120 0.000 3.186 49 T HA 0.315 4.664 4.350 -0.002 0.000 0.292 49 T C 0.927 175.567 174.700 -0.101 0.000 0.915 49 T CA 1.055 63.094 62.100 -0.101 0.000 0.902 49 T CB 0.494 69.303 68.868 -0.098 0.000 1.192 49 T HN 0.859 nan 8.240 nan 0.000 0.563 50 G N 2.169 110.916 108.800 -0.089 0.000 2.132 50 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.228 50 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.228 50 G C 0.839 175.704 174.900 -0.058 0.000 1.000 50 G CA 0.610 45.682 45.100 -0.046 0.000 0.693 50 G HN 0.501 nan 8.290 nan 0.000 0.515 51 K N 0.296 120.626 120.400 -0.118 0.000 2.025 51 K HA -0.007 4.312 4.320 -0.002 0.000 0.207 51 K C 2.620 179.133 176.600 -0.146 0.000 1.049 51 K CA 1.628 57.806 56.287 -0.181 0.000 0.933 51 K CB -0.254 32.111 32.500 -0.225 0.000 0.714 51 K HN 0.315 nan 8.250 nan 0.000 0.438 52 S N 0.509 116.153 115.700 -0.094 0.000 2.383 52 S HA -0.156 4.313 4.470 -0.002 0.000 0.227 52 S C 1.735 176.391 174.600 0.094 0.000 1.026 52 S CA 0.928 59.093 58.200 -0.059 0.000 0.981 52 S CB -0.364 62.817 63.200 -0.032 0.000 0.818 52 S HN 0.310 nan 8.310 nan 0.000 0.472 53 Y N 2.220 122.509 120.300 -0.018 0.000 2.165 53 Y HA -0.118 4.431 4.550 -0.002 0.000 0.286 53 Y C 2.028 177.943 175.900 0.026 0.000 1.155 53 Y CA 1.108 59.220 58.100 0.020 0.000 1.164 53 Y CB -0.567 37.887 38.460 -0.011 0.000 0.978 53 Y HN 0.225 nan 8.280 nan 0.000 0.513 54 L N -0.654 120.465 121.223 -0.172 0.000 2.109 54 L HA -0.131 4.208 4.340 -0.002 0.000 0.207 54 L C 2.036 178.802 176.870 -0.173 0.000 1.086 54 L CA 1.571 56.223 54.840 -0.313 0.000 0.760 54 L CB -0.779 41.049 42.059 -0.385 0.000 0.910 54 L HN 0.164 nan 8.230 nan 0.000 0.437 55 M N -0.063 119.487 119.600 -0.084 0.000 2.149 55 M HA -0.199 4.280 4.480 -0.002 0.000 0.261 55 M C 1.936 178.342 176.300 0.177 0.000 1.064 55 M CA 1.279 56.602 55.300 0.038 0.000 1.102 55 M CB -1.584 30.975 32.600 -0.068 0.000 1.369 55 M HN 0.366 nan 8.290 nan 0.000 0.408 56 N N 0.304 119.119 118.700 0.192 0.000 2.364 56 N HA -0.107 4.632 4.740 -0.002 0.000 0.183 56 N C 1.429 176.962 175.510 0.039 0.000 1.022 56 N CA 0.812 53.992 53.050 0.217 0.000 0.883 56 N CB -0.136 38.482 38.487 0.218 0.000 0.965 56 N HN 0.391 nan 8.380 nan 0.000 0.438 57 K N 0.410 120.770 120.400 -0.066 0.000 2.296 57 K HA 0.078 4.397 4.320 -0.002 0.000 0.200 57 K C 1.815 178.398 176.600 -0.028 0.000 1.048 57 K CA 0.212 56.451 56.287 -0.081 0.000 0.966 57 K CB 0.098 32.501 32.500 -0.161 0.000 0.754 57 K HN 0.254 nan 8.250 nan 0.000 0.466 58 L N 0.297 121.511 121.223 -0.014 0.000 2.240 58 L HA -0.015 4.324 4.340 -0.002 0.000 0.211 58 L C 2.133 179.042 176.870 0.065 0.000 1.106 58 L CA 0.499 55.336 54.840 -0.004 0.000 0.793 58 L CB -0.219 41.815 42.059 -0.041 0.000 0.927 58 L HN 0.039 nan 8.230 nan 0.000 0.446 59 A N -0.424 122.339 122.820 -0.096 0.000 2.251 59 A HA 0.242 4.560 4.320 -0.002 0.000 0.209 59 A C 1.673 179.134 177.584 -0.204 0.000 1.187 59 A CA 0.597 52.434 52.037 -0.334 0.000 0.823 59 A CB -0.524 17.966 19.000 -0.849 0.000 0.846 59 A HN 0.449 nan 8.150 nan 0.000 0.486 60 G N 0.068 108.838 108.800 -0.052 0.000 2.283 60 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.280 60 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.280 60 G C -0.018 174.881 174.900 -0.003 0.000 1.029 60 G CA 0.827 45.922 45.100 -0.008 0.000 0.840 60 G HN 0.570 nan 8.290 nan 0.000 0.505 61 K N 0.036 120.447 120.400 0.018 0.000 2.371 61 K HA 0.350 4.669 4.320 -0.002 0.000 0.251 61 K C 0.024 176.701 176.600 0.127 0.000 0.934 61 K CA -0.997 55.347 56.287 0.096 0.000 0.798 61 K CB 2.034 34.646 32.500 0.186 0.000 1.204 61 K HN 0.282 nan 8.250 nan 0.000 0.427 62 K N 2.631 123.106 120.400 0.124 0.000 2.349 62 K HA 0.133 4.452 4.320 -0.002 0.000 0.288 62 K C -0.416 176.272 176.600 0.146 0.000 1.058 62 K CA -0.384 55.991 56.287 0.147 0.000 0.953 62 K CB 0.577 33.156 32.500 0.131 0.000 0.997 62 K HN 0.655 nan 8.250 nan 0.000 0.477 63 K N 0.655 121.152 120.400 0.162 0.000 5.663 63 K HA -0.183 4.136 4.320 -0.002 0.000 0.861 63 K C -0.609 176.057 176.600 0.109 0.000 2.175 63 K CA 0.495 56.851 56.287 0.115 0.000 1.596 63 K CB -0.980 31.562 32.500 0.071 0.000 2.697 63 K HN 1.020 nan 8.250 nan 0.000 0.196 64 G N 3.523 112.340 108.800 0.028 0.000 3.326 64 G HA2 0.195 4.154 3.960 -0.002 0.000 0.138 64 G HA3 0.195 4.154 3.960 -0.002 0.000 0.138 64 G C -0.793 173.880 174.900 -0.378 0.000 1.172 64 G CA -0.372 44.571 45.100 -0.262 0.000 1.485 64 G HN 0.358 nan 8.290 nan 0.000 0.725 65 F N 3.031 122.916 119.950 -0.109 0.000 2.608 65 F HA 0.387 4.912 4.527 -0.002 0.000 0.380 65 F C 1.422 177.114 175.800 -0.181 0.000 1.083 65 F CA 0.433 58.317 58.000 -0.193 0.000 1.266 65 F CB 0.940 39.899 39.000 -0.067 0.000 1.076 65 F HN 0.282 nan 8.300 nan 0.000 0.574 66 S N 4.559 120.182 115.700 -0.129 0.000 2.616 66 S HA 0.509 4.978 4.470 -0.002 0.000 0.277 66 S C 0.439 175.092 174.600 0.088 0.000 1.234 66 S CA -0.943 57.225 58.200 -0.054 0.000 1.028 66 S CB 1.329 64.467 63.200 -0.103 0.000 0.988 66 S HN 0.684 nan 8.310 nan 0.000 0.522 67 L N 1.868 123.218 121.223 0.211 0.000 2.416 67 L HA 0.415 4.754 4.340 -0.002 0.000 0.188 67 L C 1.357 178.314 176.870 0.144 0.000 1.145 67 L CA 0.631 55.564 54.840 0.155 0.000 0.826 67 L CB -1.234 40.853 42.059 0.047 0.000 1.064 67 L HN 1.116 nan 8.230 nan 0.000 0.490 68 G N -0.007 108.686 108.800 -0.178 0.000 2.862 68 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.686 68 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.686 68 G C 0.136 174.906 174.900 -0.217 0.000 1.134 68 G CA 0.038 44.860 45.100 -0.463 0.000 0.791 68 G HN 0.182 nan 8.290 nan 0.000 0.592 69 S N -0.240 115.335 115.700 -0.207 0.000 2.578 69 S HA 0.432 4.901 4.470 -0.002 0.000 0.228 69 S C 1.421 175.943 174.600 -0.129 0.000 1.022 69 S CA 1.530 59.640 58.200 -0.150 0.000 0.967 69 S CB 0.069 63.188 63.200 -0.135 0.000 0.914 69 S HN 1.741 nan 8.310 nan 0.000 0.515 70 T N -1.303 113.173 114.554 -0.129 0.000 2.768 70 T HA 0.441 4.790 4.350 -0.002 0.000 0.268 70 T C 1.400 176.036 174.700 -0.107 0.000 0.969 70 T CA 0.098 62.136 62.100 -0.103 0.000 1.008 70 T CB 0.737 69.554 68.868 -0.085 0.000 1.371 70 T HN 0.116 nan 8.240 nan 0.000 0.587 71 V N -1.621 118.242 119.914 -0.085 0.000 3.129 71 V HA 0.217 4.335 4.120 -0.002 0.000 0.259 71 V C 0.920 176.976 176.094 -0.065 0.000 1.116 71 V CA 0.406 62.647 62.300 -0.099 0.000 1.127 71 V CB -1.271 30.518 31.823 -0.057 0.000 0.742 71 V HN 0.750 nan 8.190 nan 0.000 0.474 72 Q N 2.472 122.261 119.800 -0.018 0.000 2.327 72 Q HA 0.339 4.678 4.340 -0.002 0.000 0.254 72 Q C 0.665 176.707 176.000 0.069 0.000 0.952 72 Q CA 0.413 56.246 55.803 0.050 0.000 0.884 72 Q CB 1.304 30.066 28.738 0.040 0.000 1.224 72 Q HN 0.769 nan 8.270 nan 0.000 0.422 73 S N 0.684 116.494 115.700 0.184 0.000 2.584 73 S HA -0.001 4.468 4.470 -0.002 0.000 0.270 73 S C 0.067 174.785 174.600 0.196 0.000 1.346 73 S CA 0.042 58.373 58.200 0.219 0.000 1.018 73 S CB 1.051 64.425 63.200 0.290 0.000 0.899 73 S HN 0.812 nan 8.310 nan 0.000 0.542 74 H N 0.871 119.960 119.070 0.032 0.000 2.074 74 H HA 0.301 4.856 4.556 -0.002 0.000 0.198 74 H C 0.118 175.438 175.328 -0.013 0.000 0.938 74 H CA 0.971 57.016 56.048 -0.006 0.000 1.125 74 H CB -0.291 29.443 29.762 -0.047 0.000 1.195 74 H HN 0.674 nan 8.280 nan 0.000 0.430 75 T N 4.330 118.772 114.554 -0.186 0.000 2.831 75 T HA 0.159 4.508 4.350 -0.002 0.000 0.291 75 T C -0.305 174.394 174.700 -0.001 0.000 0.981 75 T CA 0.141 62.113 62.100 -0.213 0.000 1.174 75 T CB 0.125 68.881 68.868 -0.187 0.000 0.929 75 T HN 0.128 nan 8.240 nan 0.000 0.532 76 K N 2.417 122.893 120.400 0.127 0.000 2.259 76 K HA 0.687 5.006 4.320 -0.002 0.000 0.249 76 K C 0.932 177.697 176.600 0.276 0.000 0.942 76 K CA -0.357 56.040 56.287 0.183 0.000 0.816 76 K CB 1.678 34.270 32.500 0.154 0.000 1.155 76 K HN 0.814 nan 8.250 nan 0.000 0.428 77 G N 1.851 110.754 108.800 0.171 0.000 2.552 77 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.265 77 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.265 77 G C -0.498 174.507 174.900 0.175 0.000 1.234 77 G CA -0.261 44.920 45.100 0.135 0.000 0.944 77 G HN 0.527 nan 8.290 nan 0.000 0.568 78 I N -0.669 119.973 120.570 0.121 0.000 2.498 78 I HA 0.494 4.663 4.170 -0.002 0.000 0.290 78 I C -0.966 175.229 176.117 0.129 0.000 1.032 78 I CA -0.517 60.887 61.300 0.174 0.000 1.073 78 I CB 1.936 40.012 38.000 0.125 0.000 1.251 78 I HN 0.465 nan 8.210 nan 0.000 0.426 79 W N 6.969 128.320 121.300 0.084 0.000 2.478 79 W HA 0.609 5.268 4.660 -0.002 0.000 0.318 79 W C 0.098 176.799 176.519 0.303 0.000 1.062 79 W CA -0.755 56.708 57.345 0.196 0.000 1.210 79 W CB 1.313 30.957 29.460 0.308 0.000 1.325 79 W HN 0.306 nan 8.180 nan 0.000 0.496 80 M N 2.093 121.945 119.600 0.421 0.000 2.528 80 M HA 0.709 5.188 4.480 -0.002 0.000 0.318 80 M C -1.309 175.297 176.300 0.510 0.000 1.195 80 M CA -0.404 55.149 55.300 0.422 0.000 1.000 80 M CB 2.495 35.242 32.600 0.244 0.000 1.615 80 M HN 0.478 nan 8.290 nan 0.000 0.469 81 W N 3.169 124.627 121.300 0.263 0.000 2.934 81 W HA 0.533 5.192 4.660 -0.002 0.000 0.333 81 W C -2.334 174.226 176.519 0.068 0.000 1.035 81 W CA -1.499 55.898 57.345 0.087 0.000 1.256 81 W CB 1.628 31.024 29.460 -0.106 0.000 1.306 81 W HN 0.827 nan 8.180 nan 0.000 0.430 82 C N 6.573 126.119 119.300 0.411 0.000 2.265 82 C HA 0.703 5.162 4.460 -0.002 0.000 0.332 82 C C 0.572 175.573 174.990 0.018 0.000 1.248 82 C CA -0.464 58.633 59.018 0.132 0.000 1.727 82 C CB -0.798 26.994 27.740 0.087 0.000 2.348 82 C HN 0.345 nan 8.230 nan 0.000 0.519 83 V N 2.360 122.192 119.914 -0.136 0.000 3.007 83 V HA 0.710 4.829 4.120 -0.002 0.000 0.311 83 V C -3.051 172.941 176.094 -0.171 0.000 1.120 83 V CA -2.791 59.397 62.300 -0.188 0.000 0.980 83 V CB 1.589 33.186 31.823 -0.378 0.000 1.033 83 V HN 0.497 nan 8.190 nan 0.000 0.429 84 P HA 0.115 nan 4.420 nan 0.000 0.265 84 P C -0.619 176.616 177.300 -0.107 0.000 1.193 84 P CA 0.374 63.432 63.100 -0.070 0.000 0.765 84 P CB 0.011 31.704 31.700 -0.012 0.000 0.823 85 H N 6.409 125.407 119.070 -0.121 0.000 2.899 85 H HA 0.057 4.612 4.556 -0.002 0.000 0.303 85 H C -1.196 173.979 175.328 -0.255 0.000 1.042 85 H CA -1.631 54.311 56.048 -0.178 0.000 1.479 85 H CB 0.546 30.249 29.762 -0.098 0.000 1.493 85 H HN 0.311 nan 8.280 nan 0.000 0.534 86 P HA -0.065 nan 4.420 nan 0.000 0.225 86 P C 0.508 177.726 177.300 -0.137 0.000 1.148 86 P CA 1.139 64.028 63.100 -0.352 0.000 0.779 86 P CB 0.668 31.823 31.700 -0.907 0.000 0.780 87 K N -1.516 118.939 120.400 0.092 0.000 2.558 87 K HA 0.185 4.504 4.320 -0.002 0.000 0.215 87 K C 0.366 176.854 176.600 -0.187 0.000 1.298 87 K CA -0.030 56.233 56.287 -0.040 0.000 1.008 87 K CB 1.182 33.691 32.500 0.015 0.000 1.073 87 K HN 0.010 nan 8.250 nan 0.000 0.606 88 K N 2.842 123.009 120.400 -0.388 0.000 2.527 88 K HA 0.249 4.568 4.320 -0.002 0.000 0.240 88 K C -2.763 173.765 176.600 -0.120 0.000 0.989 88 K CA -1.868 54.162 56.287 -0.427 0.000 0.985 88 K CB 1.936 33.844 32.500 -0.987 0.000 1.221 88 K HN -0.095 nan 8.250 nan 0.000 0.458 89 P HA -0.000 nan 4.420 nan 0.000 0.268 89 P C 0.620 177.978 177.300 0.097 0.000 1.204 89 P CA 0.726 63.846 63.100 0.034 0.000 0.768 89 P CB 1.089 32.795 31.700 0.010 0.000 0.842 90 G N 1.506 110.343 108.800 0.063 0.000 2.195 90 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.246 90 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.246 90 G C -0.035 174.824 174.900 -0.067 0.000 0.984 90 G CA -0.025 45.072 45.100 -0.005 0.000 0.633 90 G HN 0.693 nan 8.290 nan 0.000 0.525 91 H N -0.051 119.005 119.070 -0.022 0.000 2.525 91 H HA 0.702 5.257 4.556 -0.002 0.000 0.340 91 H C 0.465 175.814 175.328 0.035 0.000 1.168 91 H CA -0.547 55.503 56.048 0.003 0.000 1.247 91 H CB 1.127 30.876 29.762 -0.022 0.000 1.568 91 H HN 0.127 nan 8.280 nan 0.000 0.536 92 I N 2.469 123.127 120.570 0.146 0.000 2.412 92 I HA 0.103 4.272 4.170 -0.002 0.000 0.296 92 I C -0.363 175.808 176.117 0.091 0.000 0.987 92 I CA -0.796 60.533 61.300 0.049 0.000 1.180 92 I CB 1.408 39.381 38.000 -0.045 0.000 1.340 92 I HN 0.303 nan 8.210 nan 0.000 0.455 93 L N 7.449 128.668 121.223 -0.006 0.000 2.305 93 L HA 0.408 4.747 4.340 -0.002 0.000 0.281 93 L C -0.430 176.433 176.870 -0.012 0.000 1.085 93 L CA -0.045 54.768 54.840 -0.047 0.000 0.813 93 L CB 1.278 43.199 42.059 -0.230 0.000 1.157 93 L HN 0.304 nan 8.230 nan 0.000 0.436 94 V N 6.828 126.775 119.914 0.055 0.000 2.407 94 V HA 0.392 4.511 4.120 -0.002 0.000 0.291 94 V C -0.104 176.080 176.094 0.150 0.000 1.018 94 V CA -0.607 61.758 62.300 0.109 0.000 0.842 94 V CB 1.444 33.343 31.823 0.125 0.000 0.996 94 V HN 0.560 nan 8.190 nan 0.000 0.426 95 L N 6.113 127.473 121.223 0.227 0.000 2.275 95 L HA 0.578 4.917 4.340 -0.002 0.000 0.288 95 L C -0.580 176.503 176.870 0.355 0.000 1.046 95 L CA -0.421 54.596 54.840 0.295 0.000 0.805 95 L CB 1.355 43.676 42.059 0.436 0.000 1.193 95 L HN 0.403 nan 8.230 nan 0.000 0.426 96 L N 3.087 124.420 121.223 0.184 0.000 2.305 96 L HA 0.418 4.757 4.340 -0.002 0.000 0.284 96 L C -0.698 176.124 176.870 -0.079 0.000 1.013 96 L CA -0.467 54.451 54.840 0.130 0.000 0.819 96 L CB 1.806 43.943 42.059 0.131 0.000 1.227 96 L HN 0.511 nan 8.230 nan 0.000 0.417 97 D N 2.323 122.611 120.400 -0.187 0.000 2.256 97 D HA 0.417 5.056 4.640 -0.002 0.000 0.240 97 D C -0.419 175.816 176.300 -0.109 0.000 1.062 97 D CA -0.079 53.672 54.000 -0.416 0.000 0.832 97 D CB 1.719 41.876 40.800 -1.071 0.000 1.135 97 D HN 0.531 nan 8.370 nan 0.000 0.484 98 T N 0.292 114.767 114.554 -0.133 0.000 2.888 98 T HA 0.426 4.775 4.350 -0.002 0.000 0.284 98 T C 0.199 174.876 174.700 -0.038 0.000 1.017 98 T CA -1.026 61.050 62.100 -0.040 0.000 1.022 98 T CB 1.354 70.178 68.868 -0.073 0.000 1.013 98 T HN 0.398 nan 8.240 nan 0.000 0.465 99 E N 1.318 121.536 120.200 0.030 0.000 2.480 99 E HA 0.315 4.664 4.350 -0.002 0.000 0.258 99 E C 0.735 177.326 176.600 -0.015 0.000 0.984 99 E CA -0.325 56.091 56.400 0.027 0.000 0.930 99 E CB -0.091 29.647 29.700 0.064 0.000 0.936 99 E HN 0.884 nan 8.360 nan 0.000 0.466 100 G N 4.124 112.924 108.800 -0.001 0.000 2.527 100 G HA2 0.302 4.261 3.960 -0.002 0.000 0.248 100 G HA3 0.302 4.261 3.960 -0.002 0.000 0.248 100 G C -0.244 174.644 174.900 -0.021 0.000 1.231 100 G CA -0.690 44.405 45.100 -0.009 0.000 0.838 100 G HN 0.547 nan 8.290 nan 0.000 0.570 101 L N 0.858 122.048 121.223 -0.055 0.000 2.417 101 L HA 0.477 4.816 4.340 -0.002 0.000 0.268 101 L C 1.482 178.259 176.870 -0.155 0.000 1.158 101 L CA 0.711 55.509 54.840 -0.070 0.000 0.819 101 L CB 1.052 43.100 42.059 -0.018 0.000 1.112 101 L HN 0.941 nan 8.230 nan 0.000 0.458 102 G N 0.449 109.107 108.800 -0.236 0.000 2.141 102 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.231 102 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.231 102 G C 0.063 174.534 174.900 -0.716 0.000 0.984 102 G CA -0.179 44.736 45.100 -0.309 0.000 0.660 102 G HN 0.697 nan 8.290 nan 0.000 0.525 103 D N 0.496 120.360 120.400 -0.893 0.000 2.586 103 D HA 0.213 4.852 4.640 -0.002 0.000 0.234 103 D C 1.981 178.056 176.300 -0.375 0.000 1.132 103 D CA 0.807 54.287 54.000 -0.866 0.000 0.860 103 D CB 1.296 41.868 40.800 -0.381 0.000 1.159 103 D HN 0.750 nan 8.370 nan 0.000 0.490 104 V N 1.580 121.364 119.914 -0.217 0.000 3.052 104 V HA -0.007 4.112 4.120 -0.002 0.000 0.254 104 V C 1.988 178.066 176.094 -0.027 0.000 1.100 104 V CA 0.972 63.230 62.300 -0.069 0.000 1.112 104 V CB -0.458 31.370 31.823 0.009 0.000 0.738 104 V HN 0.564 nan 8.190 nan 0.000 0.469 105 E N 1.004 121.201 120.200 -0.004 0.000 2.130 105 E HA -0.302 4.046 4.350 -0.002 0.000 0.196 105 E C 2.206 178.802 176.600 -0.007 0.000 0.998 105 E CA 2.029 58.437 56.400 0.013 0.000 0.806 105 E CB 0.002 29.727 29.700 0.042 0.000 0.738 105 E HN 0.734 nan 8.360 nan 0.000 0.459 106 K N -0.898 119.481 120.400 -0.035 0.000 2.202 106 K HA 0.024 4.343 4.320 -0.002 0.000 0.201 106 K C 0.716 177.295 176.600 -0.035 0.000 1.051 106 K CA 0.796 57.066 56.287 -0.029 0.000 0.977 106 K CB 0.319 32.795 32.500 -0.039 0.000 0.792 106 K HN 0.197 nan 8.250 nan 0.000 0.469 107 G N 2.692 111.457 108.800 -0.059 0.000 2.386 107 G HA2 -0.236 3.722 3.960 -0.002 0.000 0.295 107 G HA3 -0.236 3.722 3.960 -0.002 0.000 0.295 107 G C -0.668 174.205 174.900 -0.045 0.000 0.979 107 G CA 0.991 46.060 45.100 -0.052 0.000 1.193 107 G HN 0.493 nan 8.290 nan 0.000 0.508 108 D N -0.186 120.181 120.400 -0.056 0.000 2.411 108 D HA 0.185 4.824 4.640 -0.002 0.000 0.239 108 D C 1.141 177.398 176.300 -0.071 0.000 1.307 108 D CA -0.690 53.282 54.000 -0.045 0.000 0.930 108 D CB -0.081 40.709 40.800 -0.016 0.000 1.395 108 D HN 0.056 nan 8.370 nan 0.000 0.536 109 N N 1.565 120.206 118.700 -0.099 0.000 2.270 109 N HA -0.135 4.604 4.740 -0.002 0.000 0.181 109 N C 1.497 176.886 175.510 -0.201 0.000 1.016 109 N CA 0.567 53.533 53.050 -0.140 0.000 0.870 109 N CB 0.128 38.517 38.487 -0.164 0.000 0.979 109 N HN 0.568 nan 8.380 nan 0.000 0.431 110 Q N 1.025 120.698 119.800 -0.211 0.000 2.014 110 Q HA -0.189 4.150 4.340 -0.002 0.000 0.207 110 Q C 1.691 177.434 176.000 -0.428 0.000 0.993 110 Q CA 1.715 57.303 55.803 -0.358 0.000 0.850 110 Q CB -0.128 28.495 28.738 -0.191 0.000 0.916 110 Q HN 0.284 nan 8.270 nan 0.000 0.417 111 N N 0.268 118.896 118.700 -0.120 0.000 2.149 111 N HA -0.175 4.563 4.740 -0.002 0.000 0.188 111 N C 1.190 176.727 175.510 0.046 0.000 1.019 111 N CA 1.700 54.787 53.050 0.061 0.000 0.857 111 N CB -0.133 38.414 38.487 0.101 0.000 0.997 111 N HN 0.208 nan 8.380 nan 0.000 0.426 112 D N -0.838 119.550 120.400 -0.020 0.000 2.116 112 D HA -0.099 4.540 4.640 -0.002 0.000 0.193 112 D C 1.916 178.264 176.300 0.080 0.000 0.998 112 D CA 1.119 55.136 54.000 0.027 0.000 0.836 112 D CB -0.404 40.392 40.800 -0.007 0.000 0.951 112 D HN 0.206 nan 8.370 nan 0.000 0.449 113 S N -0.609 115.048 115.700 -0.073 0.000 2.383 113 S HA -0.121 4.348 4.470 -0.002 0.000 0.227 113 S C 1.881 176.517 174.600 0.059 0.000 1.026 113 S CA 0.613 58.768 58.200 -0.076 0.000 0.981 113 S CB -0.441 62.586 63.200 -0.288 0.000 0.818 113 S HN 0.457 nan 8.310 nan 0.000 0.472 114 W N 1.430 122.795 121.300 0.109 0.000 2.335 114 W HA -0.072 4.587 4.660 -0.002 0.000 0.311 114 W C 2.014 178.609 176.519 0.126 0.000 1.213 114 W CA 0.051 57.453 57.345 0.094 0.000 1.274 114 W CB -0.419 29.085 29.460 0.072 0.000 1.148 114 W HN 0.239 nan 8.180 nan 0.000 0.498 115 I N -0.856 119.930 120.570 0.360 0.000 2.163 115 I HA -0.314 3.855 4.170 -0.002 0.000 0.240 115 I C 2.308 178.616 176.117 0.319 0.000 1.081 115 I CA 1.338 62.802 61.300 0.274 0.000 1.353 115 I CB -0.798 37.317 38.000 0.191 0.000 1.054 115 I HN -0.066 nan 8.210 nan 0.000 0.407 116 F N 1.172 121.213 119.950 0.151 0.000 2.082 116 F HA -0.446 4.080 4.527 -0.002 0.000 0.298 116 F C 2.476 178.375 175.800 0.165 0.000 1.091 116 F CA 1.579 59.686 58.000 0.178 0.000 1.230 116 F CB -0.051 39.027 39.000 0.129 0.000 0.983 116 F HN 0.122 nan 8.300 nan 0.000 0.485 117 A N 0.108 123.159 122.820 0.385 0.000 1.897 117 A HA -0.093 4.226 4.320 -0.002 0.000 0.215 117 A C 2.104 179.789 177.584 0.168 0.000 1.181 117 A CA 1.267 53.420 52.037 0.193 0.000 0.620 117 A CB -0.965 18.134 19.000 0.164 0.000 0.821 117 A HN 0.439 nan 8.150 nan 0.000 0.443 118 L N -0.554 120.793 121.223 0.206 0.000 2.012 118 L HA -0.267 4.072 4.340 -0.002 0.000 0.210 118 L C 3.144 180.149 176.870 0.225 0.000 1.073 118 L CA 1.324 56.270 54.840 0.176 0.000 0.748 118 L CB -0.922 41.254 42.059 0.195 0.000 0.891 118 L HN 0.469 nan 8.230 nan 0.000 0.431 119 A N 0.117 123.114 122.820 0.295 0.000 1.859 119 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 119 A C 2.338 180.195 177.584 0.454 0.000 1.198 119 A CA 2.345 54.608 52.037 0.376 0.000 0.629 119 A CB -1.067 18.205 19.000 0.454 0.000 0.830 119 A HN 0.207 nan 8.150 nan 0.000 0.446 120 V N -0.247 119.902 119.914 0.392 0.000 2.392 120 V HA -0.256 3.862 4.120 -0.002 0.000 0.249 120 V C 2.559 178.788 176.094 0.225 0.000 1.059 120 V CA 1.995 64.421 62.300 0.210 0.000 1.051 120 V CB -0.696 31.060 31.823 -0.112 0.000 0.658 120 V HN 0.551 nan 8.190 nan 0.000 0.455 121 L N -1.030 120.280 121.223 0.145 0.000 2.093 121 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 121 L C 2.093 179.101 176.870 0.228 0.000 1.085 121 L CA 1.366 56.248 54.840 0.070 0.000 0.755 121 L CB -0.162 41.736 42.059 -0.270 0.000 0.904 121 L HN 0.305 nan 8.230 nan 0.000 0.435 122 L N -1.313 120.070 121.223 0.266 0.000 2.567 122 L HA 0.077 4.416 4.340 -0.002 0.000 0.225 122 L C 1.094 178.127 176.870 0.272 0.000 1.119 122 L CA -0.251 54.766 54.840 0.294 0.000 0.871 122 L CB -0.053 42.166 42.059 0.268 0.000 1.036 122 L HN 0.224 nan 8.230 nan 0.000 0.459 123 S N -1.780 114.097 115.700 0.294 0.000 2.651 123 S HA 0.330 4.798 4.470 -0.002 0.000 0.291 123 S C 0.800 175.571 174.600 0.285 0.000 1.141 123 S CA -0.082 58.298 58.200 0.300 0.000 1.027 123 S CB 1.877 65.311 63.200 0.391 0.000 1.043 123 S HN 0.150 nan 8.310 nan 0.000 0.530 124 S N 0.168 116.022 115.700 0.257 0.000 2.520 124 S HA 0.276 4.745 4.470 -0.002 0.000 0.219 124 S C 0.177 174.936 174.600 0.266 0.000 1.028 124 S CA -0.204 58.140 58.200 0.240 0.000 0.921 124 S CB -0.003 63.313 63.200 0.193 0.000 0.844 124 S HN 0.724 nan 8.310 nan 0.000 0.495 125 T N 2.369 117.088 114.554 0.274 0.000 2.949 125 T HA 0.501 4.850 4.350 -0.002 0.000 0.300 125 T C -1.684 173.220 174.700 0.340 0.000 0.988 125 T CA -0.397 61.888 62.100 0.308 0.000 0.993 125 T CB 1.072 70.070 68.868 0.216 0.000 0.984 125 T HN 0.321 nan 8.240 nan 0.000 0.442 126 F N 4.223 124.344 119.950 0.284 0.000 2.404 126 F HA 0.675 5.201 4.527 -0.002 0.000 0.339 126 F C -0.622 175.227 175.800 0.081 0.000 1.105 126 F CA -0.620 57.532 58.000 0.252 0.000 1.087 126 F CB 0.920 40.202 39.000 0.470 0.000 1.143 126 F HN 0.261 nan 8.300 nan 0.000 0.491 127 V N 7.301 126.803 119.914 -0.687 0.000 2.357 127 V HA 0.162 4.281 4.120 -0.002 0.000 0.281 127 V C -1.220 174.400 176.094 -0.790 0.000 1.015 127 V CA -0.858 61.116 62.300 -0.543 0.000 0.827 127 V CB 0.727 32.385 31.823 -0.275 0.000 1.018 127 V HN 0.685 nan 8.190 nan 0.000 0.432 128 Y N 4.387 124.226 120.300 -0.768 0.000 2.383 128 Y HA 0.482 5.031 4.550 -0.002 0.000 0.344 128 Y C 0.372 175.846 175.900 -0.710 0.000 0.986 128 Y CA -0.089 57.576 58.100 -0.724 0.000 1.175 128 Y CB 0.988 39.087 38.460 -0.602 0.000 1.152 128 Y HN 0.751 nan 8.280 nan 0.000 0.511 129 N N 3.518 121.657 118.700 -0.936 0.000 2.421 129 N HA 0.497 5.236 4.740 -0.002 0.000 0.285 129 N C -1.369 173.904 175.510 -0.396 0.000 1.027 129 N CA -0.223 52.514 53.050 -0.521 0.000 0.918 129 N CB 0.859 39.084 38.487 -0.437 0.000 1.152 129 N HN 0.606 nan 8.380 nan 0.000 0.485 130 S N 2.581 118.271 115.700 -0.016 0.000 2.651 130 S HA 0.559 5.028 4.470 -0.002 0.000 0.279 130 S C -0.843 173.888 174.600 0.218 0.000 1.148 130 S CA -0.941 57.370 58.200 0.184 0.000 0.837 130 S CB 0.812 64.337 63.200 0.540 0.000 1.138 130 S HN 0.408 nan 8.310 nan 0.000 0.478 131 I N 2.003 122.696 120.570 0.205 0.000 2.328 131 I HA 0.529 4.698 4.170 -0.002 0.000 0.287 131 I C 1.267 177.522 176.117 0.230 0.000 1.012 131 I CA 0.418 61.827 61.300 0.182 0.000 1.195 131 I CB 0.539 38.604 38.000 0.108 0.000 1.350 131 I HN 1.230 nan 8.210 nan 0.000 0.464 132 G N 5.215 114.190 108.800 0.292 0.000 2.729 132 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.216 132 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.216 132 G C 0.325 175.452 174.900 0.379 0.000 1.252 132 G CA 0.285 45.559 45.100 0.290 0.000 0.751 132 G HN 0.734 nan 8.290 nan 0.000 0.527 133 T N -1.215 113.537 114.554 0.329 0.000 2.883 133 T HA 0.725 5.074 4.350 -0.002 0.000 0.301 133 T C -0.122 174.731 174.700 0.254 0.000 1.158 133 T CA -0.464 61.834 62.100 0.331 0.000 1.007 133 T CB 2.229 71.245 68.868 0.246 0.000 1.186 133 T HN 0.743 nan 8.240 nan 0.000 0.499 134 I N 2.736 123.340 120.570 0.057 0.000 2.575 134 I HA 0.365 4.534 4.170 -0.002 0.000 0.285 134 I C 0.544 176.647 176.117 -0.023 0.000 1.085 134 I CA -0.308 60.848 61.300 -0.241 0.000 1.403 134 I CB 0.557 38.043 38.000 -0.856 0.000 1.409 134 I HN 0.664 nan 8.210 nan 0.000 0.557 135 N N 4.343 123.082 118.700 0.064 0.000 2.425 135 N HA 0.064 4.803 4.740 -0.002 0.000 0.289 135 N C 0.078 175.647 175.510 0.098 0.000 1.074 135 N CA -0.441 52.679 53.050 0.117 0.000 0.905 135 N CB 1.872 40.477 38.487 0.197 0.000 1.586 135 N HN 0.540 nan 8.380 nan 0.000 0.490 136 Q N 2.088 121.914 119.800 0.043 0.000 2.112 136 Q HA -0.155 4.184 4.340 -0.002 0.000 0.206 136 Q C 1.325 177.347 176.000 0.037 0.000 0.987 136 Q CA 2.141 57.950 55.803 0.010 0.000 0.858 136 Q CB 0.097 28.834 28.738 -0.001 0.000 0.905 136 Q HN 0.684 nan 8.270 nan 0.000 0.420 137 Q N -0.646 119.193 119.800 0.064 0.000 2.181 137 Q HA -0.176 4.163 4.340 -0.002 0.000 0.205 137 Q C 2.001 178.059 176.000 0.097 0.000 0.980 137 Q CA 1.357 57.201 55.803 0.068 0.000 0.862 137 Q CB -0.360 28.424 28.738 0.077 0.000 0.905 137 Q HN 0.486 nan 8.270 nan 0.000 0.429 138 A N 1.296 124.204 122.820 0.148 0.000 1.841 138 A HA -0.214 4.105 4.320 -0.002 0.000 0.214 138 A C 2.124 179.725 177.584 0.028 0.000 1.195 138 A CA 1.537 53.657 52.037 0.138 0.000 0.611 138 A CB -0.585 18.573 19.000 0.264 0.000 0.835 138 A HN 0.232 nan 8.150 nan 0.000 0.443 139 M N 0.326 119.976 119.600 0.082 0.000 2.270 139 M HA -0.273 4.206 4.480 -0.002 0.000 0.254 139 M C 1.425 177.714 176.300 -0.018 0.000 1.072 139 M CA 2.405 57.707 55.300 0.002 0.000 1.077 139 M CB -1.058 31.502 32.600 -0.067 0.000 1.288 139 M HN 0.488 nan 8.290 nan 0.000 0.424 140 D N -0.829 119.570 120.400 -0.002 0.000 2.106 140 D HA -0.230 4.409 4.640 -0.002 0.000 0.191 140 D C 2.017 178.342 176.300 0.042 0.000 0.997 140 D CA 1.693 55.710 54.000 0.029 0.000 0.834 140 D CB -0.478 40.333 40.800 0.018 0.000 0.956 140 D HN 0.597 nan 8.370 nan 0.000 0.448 141 Q N -0.481 119.321 119.800 0.004 0.000 2.119 141 Q HA -0.109 4.230 4.340 -0.002 0.000 0.201 141 Q C 2.137 178.031 176.000 -0.176 0.000 0.972 141 Q CA 0.454 56.227 55.803 -0.049 0.000 0.847 141 Q CB -0.098 28.674 28.738 0.057 0.000 0.903 141 Q HN 0.159 nan 8.270 nan 0.000 0.433 142 L N 0.245 121.395 121.223 -0.121 0.000 2.042 142 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 142 L C 2.092 178.824 176.870 -0.231 0.000 1.076 142 L CA 1.901 56.622 54.840 -0.198 0.000 0.749 142 L CB -1.009 40.954 42.059 -0.160 0.000 0.893 142 L HN 0.334 nan 8.230 nan 0.000 0.432 143 Y N -0.807 119.354 120.300 -0.232 0.000 2.070 143 Y HA -0.360 4.189 4.550 -0.002 0.000 0.280 143 Y C 2.598 178.343 175.900 -0.257 0.000 1.148 143 Y CA 2.200 60.160 58.100 -0.234 0.000 1.125 143 Y CB -1.153 37.209 38.460 -0.163 0.000 0.975 143 Y HN 0.391 nan 8.280 nan 0.000 0.492 144 Y N -0.099 119.933 120.300 -0.447 0.000 2.114 144 Y HA -0.276 4.273 4.550 -0.002 0.000 0.282 144 Y C 2.308 177.848 175.900 -0.599 0.000 1.165 144 Y CA 2.428 60.196 58.100 -0.553 0.000 1.148 144 Y CB -0.612 37.644 38.460 -0.340 0.000 0.972 144 Y HN 0.010 nan 8.280 nan 0.000 0.504 145 V N -0.621 119.067 119.914 -0.377 0.000 2.427 145 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 145 V C 2.357 178.050 176.094 -0.670 0.000 1.051 145 V CA 2.235 64.204 62.300 -0.552 0.000 1.048 145 V CB -0.921 30.297 31.823 -1.008 0.000 0.666 145 V HN 0.492 nan 8.190 nan 0.000 0.456 146 T N -0.486 113.606 114.554 -0.770 0.000 2.652 146 T HA -0.191 4.158 4.350 -0.002 0.000 0.267 146 T C 1.927 176.007 174.700 -1.033 0.000 1.039 146 T CA 1.615 63.102 62.100 -1.021 0.000 1.153 146 T CB -0.223 68.061 68.868 -0.974 0.000 0.863 146 T HN 0.489 nan 8.240 nan 0.000 0.428 147 E N 0.794 120.424 120.200 -0.950 0.000 2.130 147 E HA -0.131 4.218 4.350 -0.002 0.000 0.196 147 E C 2.194 178.386 176.600 -0.680 0.000 0.998 147 E CA 0.828 56.707 56.400 -0.869 0.000 0.806 147 E CB -0.506 28.699 29.700 -0.825 0.000 0.738 147 E HN 0.324 nan 8.360 nan 0.000 0.459 148 L N 1.128 121.950 121.223 -0.668 0.000 2.131 148 L HA -0.123 4.216 4.340 -0.002 0.000 0.210 148 L C 2.257 178.971 176.870 -0.260 0.000 1.092 148 L CA 1.800 56.369 54.840 -0.453 0.000 0.759 148 L CB -0.895 40.894 42.059 -0.451 0.000 0.903 148 L HN 0.006 nan 8.230 nan 0.000 0.435 149 T N -1.253 113.106 114.554 -0.324 0.000 2.674 149 T HA -0.190 4.159 4.350 -0.002 0.000 0.265 149 T C 1.732 176.465 174.700 0.055 0.000 1.039 149 T CA 1.608 63.621 62.100 -0.145 0.000 1.150 149 T CB -0.266 68.511 68.868 -0.152 0.000 0.864 149 T HN 0.504 nan 8.240 nan 0.000 0.427 150 H N 1.286 120.339 119.070 -0.029 0.000 2.292 150 H HA -0.090 4.465 4.556 -0.002 0.000 0.292 150 H C 2.503 177.836 175.328 0.008 0.000 1.100 150 H CA 1.747 57.805 56.048 0.018 0.000 1.238 150 H CB -0.588 29.161 29.762 -0.021 0.000 1.355 150 H HN 0.279 nan 8.280 nan 0.000 0.484 151 R N -0.129 120.425 120.500 0.090 0.000 2.152 151 R HA -0.021 4.318 4.340 -0.002 0.000 0.232 151 R C 2.606 178.946 176.300 0.067 0.000 1.117 151 R CA 0.979 57.109 56.100 0.051 0.000 0.981 151 R CB -0.160 30.133 30.300 -0.013 0.000 0.870 151 R HN 0.316 nan 8.270 nan 0.000 0.451 152 I N -0.239 120.370 120.570 0.064 0.000 2.233 152 I HA -0.205 3.964 4.170 -0.002 0.000 0.243 152 I C 2.267 178.457 176.117 0.121 0.000 1.093 152 I CA 1.002 62.345 61.300 0.072 0.000 1.380 152 I CB -0.172 37.841 38.000 0.023 0.000 1.067 152 I HN 0.072 nan 8.210 nan 0.000 0.413 153 R N 0.459 121.044 120.500 0.142 0.000 2.170 153 R HA -0.155 4.184 4.340 -0.002 0.000 0.242 153 R C 2.468 178.868 176.300 0.166 0.000 1.145 153 R CA 1.470 57.703 56.100 0.221 0.000 0.984 153 R CB -0.285 30.166 30.300 0.251 0.000 0.869 153 R HN 0.325 nan 8.270 nan 0.000 0.455 154 S N 1.128 116.902 115.700 0.124 0.000 2.377 154 S HA -0.128 4.341 4.470 -0.002 0.000 0.224 154 S C 0.554 175.201 174.600 0.077 0.000 1.042 154 S CA 1.345 59.597 58.200 0.088 0.000 1.086 154 S CB -0.121 63.120 63.200 0.069 0.000 0.995 154 S HN 0.264 nan 8.310 nan 0.000 0.428 155 K N 3.092 123.539 120.400 0.078 0.000 2.163 155 K HA 0.196 4.515 4.320 -0.002 0.000 0.267 155 K C 0.196 176.838 176.600 0.070 0.000 1.098 155 K CA 0.330 56.654 56.287 0.061 0.000 1.062 155 K CB -0.853 31.677 32.500 0.050 0.000 1.033 155 K HN 0.584 nan 8.250 nan 0.000 0.396 173 S N 1.191 116.915 115.700 0.040 0.000 2.585 173 S HA 0.820 5.289 4.470 -0.002 0.000 0.277 173 S C 0.032 174.665 174.600 0.054 0.000 1.241 173 S CA -0.263 57.956 58.200 0.031 0.000 1.041 173 S CB 1.822 65.054 63.200 0.052 0.000 0.987 173 S HN 1.155 nan 8.310 nan 0.000 0.512 174 F N -0.731 119.049 119.950 -0.284 0.000 2.915 174 F HA 0.530 5.056 4.527 -0.002 0.000 0.347 174 F C -0.665 174.963 175.800 -0.287 0.000 1.104 174 F CA -1.374 56.474 58.000 -0.253 0.000 1.126 174 F CB -0.058 38.779 39.000 -0.273 0.000 1.145 174 F HN 0.441 nan 8.300 nan 0.000 0.541 175 F N 4.569 124.074 119.950 -0.742 0.000 2.506 175 F HA 0.353 4.879 4.527 -0.001 0.000 0.351 175 F C -1.687 173.923 175.800 -0.316 0.000 1.136 175 F CA -2.049 55.457 58.000 -0.824 0.000 1.298 175 F CB -0.016 38.271 39.000 -1.187 0.000 1.145 175 F HN -0.124 nan 8.300 nan 0.000 0.593 176 P HA 0.063 nan 4.420 nan 0.000 0.274 176 P C -0.962 176.630 177.300 0.487 0.000 1.237 176 P CA -0.363 62.925 63.100 0.314 0.000 0.793 176 P CB 0.889 32.864 31.700 0.459 0.000 0.977 177 D N 0.345 121.024 120.400 0.464 0.000 2.348 177 D HA 0.317 4.956 4.640 -0.002 0.000 0.249 177 D C -0.614 176.066 176.300 0.633 0.000 1.110 177 D CA 0.348 54.663 54.000 0.524 0.000 0.967 177 D CB 0.759 41.780 40.800 0.369 0.000 1.139 177 D HN 0.264 nan 8.370 nan 0.000 0.466 178 F N 0.392 120.567 119.950 0.375 0.000 2.551 178 F HA 0.451 4.977 4.527 -0.002 0.000 0.316 178 F C -1.322 174.618 175.800 0.234 0.000 1.089 178 F CA -0.615 57.524 58.000 0.231 0.000 0.915 178 F CB 1.563 40.500 39.000 -0.105 0.000 1.186 178 F HN 0.016 nan 8.300 nan 0.000 0.456 179 V N 5.158 124.653 119.914 -0.698 0.000 2.668 179 V HA 0.195 4.314 4.120 -0.002 0.000 0.304 179 V C -1.395 174.296 176.094 -0.672 0.000 1.071 179 V CA -0.932 61.107 62.300 -0.436 0.000 0.894 179 V CB 1.901 33.755 31.823 0.053 0.000 1.008 179 V HN 0.811 nan 8.190 nan 0.000 0.425 180 W N 4.709 125.692 121.300 -0.529 0.000 2.390 180 W HA 0.624 5.283 4.660 -0.002 0.000 0.312 180 W C 0.034 176.544 176.519 -0.015 0.000 1.123 180 W CA -0.243 56.983 57.345 -0.198 0.000 1.202 180 W CB 1.877 31.326 29.460 -0.018 0.000 1.251 180 W HN 0.696 nan 8.180 nan 0.000 0.511 181 T N 4.051 118.795 114.554 0.318 0.000 2.792 181 T HA 0.663 5.012 4.350 -0.002 0.000 0.280 181 T C -0.707 174.245 174.700 0.420 0.000 0.990 181 T CA -0.764 61.532 62.100 0.326 0.000 0.960 181 T CB 1.640 70.501 68.868 -0.011 0.000 0.939 181 T HN 0.308 nan 8.240 nan 0.000 0.439 182 L N 3.639 125.117 121.223 0.426 0.000 2.305 182 L HA 0.609 4.948 4.340 -0.002 0.000 0.284 182 L C 0.330 177.432 176.870 0.386 0.000 1.013 182 L CA -1.040 54.020 54.840 0.368 0.000 0.819 182 L CB 1.298 43.482 42.059 0.209 0.000 1.227 182 L HN 0.465 nan 8.230 nan 0.000 0.417 183 R N 1.506 122.191 120.500 0.308 0.000 2.720 183 R HA 0.287 4.626 4.340 -0.002 0.000 0.272 183 R C -0.317 176.134 176.300 0.252 0.000 0.991 183 R CA -0.953 55.298 56.100 0.251 0.000 1.010 183 R CB 0.823 31.182 30.300 0.097 0.000 1.141 183 R HN 0.555 nan 8.270 nan 0.000 0.494 184 D N 0.574 121.100 120.400 0.210 0.000 2.733 184 D HA -0.246 4.393 4.640 -0.002 0.000 0.232 184 D C -0.335 176.082 176.300 0.196 0.000 1.161 184 D CA 0.795 54.885 54.000 0.149 0.000 0.653 184 D CB -1.289 39.551 40.800 0.067 0.000 1.052 184 D HN 0.335 nan 8.370 nan 0.000 0.424 185 F N 0.547 120.566 119.950 0.114 0.000 2.608 185 F HA 0.087 4.613 4.527 -0.002 0.000 0.380 185 F C 1.547 177.371 175.800 0.041 0.000 1.083 185 F CA 0.700 58.752 58.000 0.087 0.000 1.266 185 F CB 0.703 39.761 39.000 0.098 0.000 1.076 185 F HN -0.100 nan 8.300 nan 0.000 0.574 186 S N 4.103 119.457 115.700 -0.576 0.000 2.741 186 S HA 0.286 4.754 4.470 -0.002 0.000 0.245 186 S C 0.263 174.546 174.600 -0.528 0.000 1.083 186 S CA -0.343 57.622 58.200 -0.392 0.000 0.873 186 S CB -0.016 63.048 63.200 -0.227 0.000 0.814 186 S HN 0.405 nan 8.310 nan 0.000 0.476 187 L N 3.024 123.759 121.223 -0.814 0.000 2.436 187 L HA 0.337 4.676 4.340 -0.002 0.000 0.265 187 L C -0.557 176.092 176.870 -0.369 0.000 1.168 187 L CA -0.705 53.844 54.840 -0.485 0.000 0.815 187 L CB 0.063 41.890 42.059 -0.387 0.000 1.109 187 L HN 0.048 nan 8.230 nan 0.000 0.462 188 D N 2.309 122.597 120.400 -0.186 0.000 2.520 188 D HA 0.064 4.703 4.640 -0.002 0.000 0.243 188 D C -0.015 176.234 176.300 -0.086 0.000 1.160 188 D CA 0.532 54.471 54.000 -0.101 0.000 0.877 188 D CB 0.410 41.158 40.800 -0.085 0.000 1.150 188 D HN 0.270 nan 8.370 nan 0.000 0.494 189 L N 3.229 124.441 121.223 -0.018 0.000 2.448 189 L HA 0.146 4.485 4.340 -0.002 0.000 0.278 189 L C 0.755 177.553 176.870 -0.119 0.000 1.201 189 L CA 0.519 55.320 54.840 -0.065 0.000 1.036 189 L CB -0.237 41.811 42.059 -0.018 0.000 1.325 189 L HN 0.312 nan 8.230 nan 0.000 0.441 190 E N 1.893 121.996 120.200 -0.162 0.000 2.392 190 E HA 0.829 5.178 4.350 -0.002 0.000 0.279 190 E C -1.509 174.976 176.600 -0.192 0.000 0.964 190 E CA -0.888 55.425 56.400 -0.145 0.000 0.777 190 E CB 2.655 32.293 29.700 -0.104 0.000 1.249 190 E HN 0.384 nan 8.360 nan 0.000 0.449 191 A N 2.500 125.206 122.820 -0.189 0.000 2.547 191 A HA 0.374 4.693 4.320 -0.002 0.000 0.300 191 A C -0.934 176.548 177.584 -0.169 0.000 1.061 191 A CA -0.530 51.367 52.037 -0.235 0.000 0.808 191 A CB 0.817 19.533 19.000 -0.473 0.000 1.304 191 A HN 0.729 nan 8.150 nan 0.000 0.393 192 D N 1.182 121.517 120.400 -0.108 0.000 2.811 192 D HA -0.221 4.418 4.640 -0.002 0.000 0.231 192 D C 1.264 177.529 176.300 -0.057 0.000 1.157 192 D CA 3.135 57.097 54.000 -0.063 0.000 0.716 192 D CB -1.087 39.684 40.800 -0.050 0.000 1.077 192 D HN 2.263 nan 8.370 nan 0.000 0.428 193 G N -0.708 108.054 108.800 -0.063 0.000 2.349 193 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.213 193 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.213 193 G C 0.199 175.065 174.900 -0.057 0.000 1.044 193 G CA 0.195 45.265 45.100 -0.051 0.000 0.633 193 G HN 0.432 nan 8.290 nan 0.000 0.506 194 Q N 1.359 121.117 119.800 -0.069 0.000 2.274 194 Q HA 0.572 4.911 4.340 -0.002 0.000 0.260 194 Q C -2.478 173.473 176.000 -0.081 0.000 0.974 194 Q CA -1.930 53.835 55.803 -0.064 0.000 0.876 194 Q CB 2.169 30.873 28.738 -0.055 0.000 1.297 194 Q HN 0.198 nan 8.270 nan 0.000 0.446 195 P HA 0.025 nan 4.420 nan 0.000 0.269 195 P C -1.094 176.158 177.300 -0.080 0.000 1.217 195 P CA 0.215 63.273 63.100 -0.070 0.000 0.783 195 P CB 0.536 32.206 31.700 -0.049 0.000 0.898 196 L N 0.646 121.817 121.223 -0.086 0.000 2.410 196 L HA 0.390 4.729 4.340 -0.002 0.000 0.270 196 L C 0.467 177.297 176.870 -0.067 0.000 0.983 196 L CA -0.726 54.064 54.840 -0.084 0.000 0.822 196 L CB 2.213 44.195 42.059 -0.128 0.000 1.285 196 L HN 0.379 nan 8.230 nan 0.000 0.409 197 T N -0.949 113.574 114.554 -0.053 0.000 2.904 197 T HA 0.291 4.640 4.350 -0.002 0.000 0.290 197 T C -1.973 172.689 174.700 -0.063 0.000 1.018 197 T CA -1.694 60.366 62.100 -0.067 0.000 1.075 197 T CB 1.395 70.221 68.868 -0.069 0.000 0.986 197 T HN 0.295 nan 8.240 nan 0.000 0.523 198 P HA -0.134 nan 4.420 nan 0.000 0.217 198 P C 1.117 178.371 177.300 -0.076 0.000 1.151 198 P CA 1.186 64.216 63.100 -0.116 0.000 0.849 198 P CB 0.054 31.600 31.700 -0.257 0.000 0.787 199 D N -0.775 119.553 120.400 -0.121 0.000 2.149 199 D HA -0.113 4.526 4.640 -0.002 0.000 0.201 199 D C 1.808 178.103 176.300 -0.009 0.000 0.972 199 D CA 0.924 54.870 54.000 -0.089 0.000 0.835 199 D CB -0.226 40.508 40.800 -0.110 0.000 0.966 199 D HN 0.363 nan 8.370 nan 0.000 0.476 200 E N 0.101 120.308 120.200 0.011 0.000 2.110 200 E HA -0.201 4.148 4.350 -0.002 0.000 0.193 200 E C 1.991 178.677 176.600 0.143 0.000 0.988 200 E CA 0.564 56.995 56.400 0.051 0.000 0.804 200 E CB -0.170 29.539 29.700 0.015 0.000 0.745 200 E HN 0.286 nan 8.360 nan 0.000 0.458 201 Y N 1.747 122.031 120.300 -0.027 0.000 2.097 201 Y HA -0.225 4.324 4.550 -0.002 0.000 0.282 201 Y C 2.173 178.097 175.900 0.040 0.000 1.152 201 Y CA 1.234 59.349 58.100 0.025 0.000 1.136 201 Y CB -0.621 37.812 38.460 -0.046 0.000 0.975 201 Y HN 0.055 nan 8.280 nan 0.000 0.498 202 L N 0.236 121.379 121.223 -0.133 0.000 2.131 202 L HA -0.113 4.226 4.340 -0.002 0.000 0.210 202 L C 2.360 179.156 176.870 -0.124 0.000 1.092 202 L CA 2.682 57.355 54.840 -0.279 0.000 0.759 202 L CB -1.217 40.748 42.059 -0.156 0.000 0.903 202 L HN 0.488 nan 8.230 nan 0.000 0.435 203 T N -4.036 110.516 114.554 -0.003 0.000 3.043 203 T HA -0.176 4.172 4.350 -0.002 0.000 0.263 203 T C 1.898 176.645 174.700 0.078 0.000 1.094 203 T CA 0.838 62.955 62.100 0.029 0.000 1.127 203 T CB -0.918 67.980 68.868 0.050 0.000 0.905 203 T HN 0.451 nan 8.240 nan 0.000 0.490 204 Y N 3.311 123.607 120.300 -0.008 0.000 2.207 204 Y HA -0.124 4.424 4.550 -0.002 0.000 0.287 204 Y C 2.574 178.473 175.900 -0.001 0.000 1.156 204 Y CA 1.423 59.539 58.100 0.027 0.000 1.182 204 Y CB -0.576 37.943 38.460 0.099 0.000 0.979 204 Y HN 0.400 nan 8.280 nan 0.000 0.521 205 S N -0.798 114.767 115.700 -0.224 0.000 2.470 205 S HA 0.005 4.473 4.470 -0.002 0.000 0.225 205 S C 1.326 175.753 174.600 -0.288 0.000 1.006 205 S CA 0.757 58.713 58.200 -0.406 0.000 0.934 205 S CB -0.616 62.307 63.200 -0.461 0.000 0.778 205 S HN 0.427 nan 8.310 nan 0.000 0.517 206 L N 1.271 122.383 121.223 -0.186 0.000 2.700 206 L HA 0.369 4.707 4.340 -0.002 0.000 0.234 206 L C 0.863 177.686 176.870 -0.078 0.000 1.156 206 L CA -0.180 54.570 54.840 -0.150 0.000 0.946 206 L CB -0.029 41.966 42.059 -0.106 0.000 1.216 206 L HN 0.195 nan 8.230 nan 0.000 0.493 207 K N 2.292 122.668 120.400 -0.039 0.000 2.363 207 K HA 0.177 4.496 4.320 -0.002 0.000 0.289 207 K C -0.188 176.475 176.600 0.104 0.000 1.063 207 K CA -0.364 55.947 56.287 0.040 0.000 0.967 207 K CB 0.328 32.874 32.500 0.077 0.000 0.987 207 K HN 0.134 nan 8.250 nan 0.000 0.473 208 L N 3.394 124.671 121.223 0.090 0.000 2.482 208 L HA 0.101 4.440 4.340 -0.002 0.000 0.273 208 L C 0.730 177.694 176.870 0.156 0.000 1.228 208 L CA 0.252 55.179 54.840 0.145 0.000 0.827 208 L CB 0.108 42.212 42.059 0.075 0.000 1.099 208 L HN 0.504 nan 8.230 nan 0.000 0.494 209 K N 1.996 122.499 120.400 0.172 0.000 2.201 209 K HA 0.158 4.477 4.320 -0.002 0.000 0.278 209 K C 0.422 177.017 176.600 -0.009 0.000 1.027 209 K CA -0.644 55.640 56.287 -0.004 0.000 0.909 209 K CB 1.166 33.522 32.500 -0.241 0.000 1.062 209 K HN 0.538 nan 8.250 nan 0.000 0.465 210 K N 1.168 121.553 120.400 -0.024 0.000 2.584 210 K HA -0.308 4.011 4.320 -0.002 0.000 0.159 210 K C 0.941 177.538 176.600 -0.005 0.000 0.671 210 K CA 1.762 58.040 56.287 -0.015 0.000 0.850 210 K CB -1.092 31.390 32.500 -0.029 0.000 0.276 210 K HN 0.719 nan 8.250 nan 0.000 1.055 211 G N -0.329 108.463 108.800 -0.013 0.000 3.234 211 G HA2 0.413 4.372 3.960 -0.002 0.000 0.159 211 G HA3 0.413 4.372 3.960 -0.002 0.000 0.159 211 G C -1.064 173.831 174.900 -0.008 0.000 1.175 211 G CA -0.039 45.057 45.100 -0.005 0.000 0.900 211 G HN 0.563 nan 8.290 nan 0.000 0.621 212 T N 0.421 114.971 114.554 -0.007 0.000 2.743 212 T HA 0.546 4.895 4.350 -0.002 0.000 0.293 212 T C 0.606 175.298 174.700 -0.013 0.000 0.945 212 T CA -0.039 62.057 62.100 -0.007 0.000 1.030 212 T CB 1.272 70.138 68.868 -0.002 0.000 0.912 212 T HN 0.768 nan 8.240 nan 0.000 0.483 213 S N 2.607 118.296 115.700 -0.018 0.000 2.505 213 S HA 0.238 4.707 4.470 -0.002 0.000 0.273 213 S C 1.272 175.868 174.600 -0.007 0.000 1.123 213 S CA -0.560 57.631 58.200 -0.014 0.000 1.006 213 S CB 0.626 63.813 63.200 -0.021 0.000 1.243 213 S HN 0.811 nan 8.310 nan 0.000 0.498 214 Q N -0.053 119.743 119.800 -0.006 0.000 2.352 214 Q HA 0.245 4.584 4.340 -0.002 0.000 0.212 214 Q C 1.096 177.099 176.000 0.004 0.000 0.888 214 Q CA 0.003 55.806 55.803 0.000 0.000 0.934 214 Q CB -0.021 28.717 28.738 0.001 0.000 1.093 214 Q HN 0.632 nan 8.270 nan 0.000 0.523 215 K N 0.353 120.752 120.400 -0.002 0.000 2.352 215 K HA 0.088 4.407 4.320 -0.002 0.000 0.194 215 K C 0.830 177.430 176.600 -0.001 0.000 1.038 215 K CA 0.284 56.573 56.287 0.004 0.000 1.023 215 K CB 0.442 32.937 32.500 -0.009 0.000 0.840 215 K HN 0.238 nan 8.250 nan 0.000 0.519 216 D N 1.806 122.193 120.400 -0.022 0.000 2.218 216 D HA -0.153 4.486 4.640 -0.002 0.000 0.204 216 D C 1.585 177.913 176.300 0.047 0.000 0.976 216 D CA 1.355 55.338 54.000 -0.029 0.000 0.853 216 D CB 0.386 41.163 40.800 -0.038 0.000 0.939 216 D HN 0.301 nan 8.370 nan 0.000 0.481 217 E N -0.097 120.126 120.200 0.038 0.000 2.102 217 E HA -0.048 4.300 4.350 -0.002 0.000 0.190 217 E C 1.966 178.588 176.600 0.037 0.000 0.971 217 E CA 0.544 56.966 56.400 0.036 0.000 0.821 217 E CB 0.121 29.829 29.700 0.014 0.000 0.777 217 E HN -0.086 nan 8.360 nan 0.000 0.460 218 T N 1.021 115.597 114.554 0.037 0.000 2.592 218 T HA -0.251 4.098 4.350 -0.002 0.000 0.267 218 T C 1.087 175.807 174.700 0.034 0.000 1.060 218 T CA 1.570 63.684 62.100 0.024 0.000 1.167 218 T CB -0.566 68.326 68.868 0.040 0.000 0.863 218 T HN 0.116 nan 8.240 nan 0.000 0.431 219 F N 2.394 122.293 119.950 -0.085 0.000 2.257 219 F HA -0.299 4.227 4.527 -0.002 0.000 0.312 219 F C 2.141 177.863 175.800 -0.130 0.000 1.550 219 F CA 1.771 59.711 58.000 -0.099 0.000 1.239 219 F CB -0.748 38.205 39.000 -0.078 0.000 0.867 219 F HN 0.174 nan 8.300 nan 0.000 0.606 220 N N -0.054 118.661 118.700 0.025 0.000 1.660 220 N HA -0.347 4.392 4.740 -0.002 0.000 0.124 220 N C 1.509 176.904 175.510 -0.192 0.000 0.446 220 N CA 2.266 55.274 53.050 -0.070 0.000 0.812 220 N CB -1.409 37.110 38.487 0.054 0.000 0.707 220 N HN 0.539 nan 8.380 nan 0.000 1.383 221 L N 1.668 122.770 121.223 -0.202 0.000 2.081 221 L HA -0.097 4.242 4.340 -0.002 0.000 0.212 221 L C -0.770 175.773 176.870 -0.544 0.000 1.080 221 L CA 1.966 56.641 54.840 -0.275 0.000 0.754 221 L CB -1.005 40.910 42.059 -0.238 0.000 0.893 221 L HN 0.238 nan 8.230 nan 0.000 0.433 222 P HA -0.140 nan 4.420 nan 0.000 0.217 222 P C 1.398 178.469 177.300 -0.382 0.000 1.154 222 P CA 1.455 64.059 63.100 -0.827 0.000 0.841 222 P CB -0.096 31.227 31.700 -0.628 0.000 0.788 223 R N -0.690 119.605 120.500 -0.341 0.000 2.115 223 R HA 0.049 4.388 4.340 -0.002 0.000 0.226 223 R C 2.630 178.846 176.300 -0.140 0.000 1.100 223 R CA 0.711 56.665 56.100 -0.244 0.000 0.980 223 R CB -0.840 29.283 30.300 -0.296 0.000 0.875 223 R HN 0.175 nan 8.270 nan 0.000 0.445 224 L N -0.337 120.810 121.223 -0.127 0.000 1.976 224 L HA -0.267 4.072 4.340 -0.002 0.000 0.209 224 L C 2.386 179.246 176.870 -0.018 0.000 1.071 224 L CA 1.253 56.059 54.840 -0.057 0.000 0.746 224 L CB -0.350 41.680 42.059 -0.048 0.000 0.890 224 L HN 0.328 nan 8.230 nan 0.000 0.432 225 C N -0.489 118.805 119.300 -0.009 0.000 2.419 225 C HA -0.111 4.347 4.460 -0.002 0.000 0.283 225 C C 2.666 177.703 174.990 0.078 0.000 1.373 225 C CA 0.429 59.494 59.018 0.078 0.000 1.781 225 C CB -0.747 27.132 27.740 0.231 0.000 1.886 225 C HN 0.427 nan 8.230 nan 0.000 0.520 226 I N 0.157 120.755 120.570 0.047 0.000 2.277 226 I HA -0.108 4.061 4.170 -0.002 0.000 0.243 226 I C 2.692 178.890 176.117 0.134 0.000 1.094 226 I CA 1.200 62.552 61.300 0.086 0.000 1.393 226 I CB -0.337 37.649 38.000 -0.023 0.000 1.078 226 I HN 0.234 nan 8.210 nan 0.000 0.417 227 R N 0.567 121.101 120.500 0.055 0.000 2.096 227 R HA -0.214 4.125 4.340 -0.002 0.000 0.235 227 R C 2.223 178.573 176.300 0.084 0.000 1.127 227 R CA 1.383 57.523 56.100 0.067 0.000 0.968 227 R CB -0.256 30.060 30.300 0.027 0.000 0.861 227 R HN 0.259 nan 8.270 nan 0.000 0.440 228 K N 0.476 120.911 120.400 0.058 0.000 1.973 228 K HA -0.158 4.160 4.320 -0.002 0.000 0.210 228 K C 1.851 178.436 176.600 -0.026 0.000 1.045 228 K CA 1.411 57.712 56.287 0.023 0.000 0.937 228 K CB -0.316 32.189 32.500 0.008 0.000 0.721 228 K HN 0.012 nan 8.250 nan 0.000 0.438 229 F N 0.520 120.332 119.950 -0.230 0.000 2.065 229 F HA -0.100 4.427 4.527 -0.002 0.000 0.298 229 F C 0.152 175.659 175.800 -0.488 0.000 1.112 229 F CA 1.305 58.970 58.000 -0.559 0.000 1.212 229 F CB 0.035 38.602 39.000 -0.722 0.000 0.975 229 F HN -0.080 nan 8.300 nan 0.000 0.476 230 F N 1.854 121.916 119.950 0.187 0.000 2.313 230 F HA 0.287 4.813 4.527 -0.002 0.000 0.369 230 F C -1.403 174.483 175.800 0.142 0.000 1.109 230 F CA -2.554 55.567 58.000 0.202 0.000 1.132 230 F CB 0.201 39.339 39.000 0.231 0.000 1.291 230 F HN -0.160 nan 8.300 nan 0.000 0.496 231 P HA -0.182 nan 4.420 nan 0.000 0.212 231 P C -0.104 177.334 177.300 0.230 0.000 1.178 231 P CA 1.381 64.597 63.100 0.194 0.000 0.915 231 P CB 0.271 32.064 31.700 0.155 0.000 0.788 232 K N 1.249 121.812 120.400 0.272 0.000 2.234 232 K HA 0.224 4.543 4.320 -0.002 0.000 0.282 232 K C 0.461 177.274 176.600 0.356 0.000 1.039 232 K CA -0.306 56.148 56.287 0.278 0.000 0.928 232 K CB 0.960 33.622 32.500 0.270 0.000 1.039 232 K HN 0.138 nan 8.250 nan 0.000 0.470 233 K N 2.595 123.177 120.400 0.304 0.000 2.267 233 K HA 0.528 4.847 4.320 -0.002 0.000 0.246 233 K C -0.609 176.114 176.600 0.205 0.000 0.954 233 K CA -1.104 55.389 56.287 0.343 0.000 0.824 233 K CB 2.138 34.844 32.500 0.344 0.000 1.167 233 K HN 0.278 nan 8.250 nan 0.000 0.431 234 K N 0.011 120.493 120.400 0.137 0.000 2.533 234 K HA 0.532 4.851 4.320 -0.002 0.000 0.272 234 K C -1.998 174.534 176.600 -0.113 0.000 0.985 234 K CA -0.611 55.615 56.287 -0.102 0.000 0.876 234 K CB 1.995 34.306 32.500 -0.315 0.000 1.452 234 K HN 0.827 nan 8.250 nan 0.000 0.439 235 C N 2.785 121.873 119.300 -0.354 0.000 2.782 235 C HA 0.820 5.279 4.460 -0.002 0.000 0.328 235 C C -1.876 172.779 174.990 -0.558 0.000 1.145 235 C CA -0.657 58.228 59.018 -0.222 0.000 1.358 235 C CB -0.014 27.645 27.740 -0.136 0.000 1.841 235 C HN 0.633 nan 8.230 nan 0.000 0.477 236 F N 4.357 124.259 119.950 -0.080 0.000 2.565 236 F HA 0.634 5.160 4.527 -0.002 0.000 0.313 236 F C 0.377 175.994 175.800 -0.304 0.000 1.091 236 F CA -0.670 57.179 58.000 -0.250 0.000 0.915 236 F CB 1.886 40.709 39.000 -0.295 0.000 1.208 236 F HN 0.641 nan 8.300 nan 0.000 0.453 237 V N -0.302 119.407 119.914 -0.341 0.000 2.837 237 V HA 0.704 4.823 4.120 -0.002 0.000 0.310 237 V C -1.188 174.630 176.094 -0.460 0.000 1.059 237 V CA -0.896 61.193 62.300 -0.351 0.000 1.004 237 V CB 1.824 33.300 31.823 -0.579 0.000 1.045 237 V HN 0.583 nan 8.190 nan 0.000 0.465 238 F N 0.250 120.247 119.950 0.078 0.000 2.607 238 F HA 0.481 5.007 4.527 -0.002 0.000 0.322 238 F C -0.223 175.735 175.800 0.264 0.000 1.176 238 F CA -0.658 57.448 58.000 0.176 0.000 0.977 238 F CB 1.500 40.612 39.000 0.187 0.000 1.242 238 F HN 0.541 nan 8.300 nan 0.000 0.465 239 D N 2.457 123.105 120.400 0.413 0.000 2.382 239 D HA 0.131 4.770 4.640 -0.002 0.000 0.240 239 D C 0.440 176.874 176.300 0.223 0.000 1.146 239 D CA -0.094 54.073 54.000 0.278 0.000 0.897 239 D CB 0.673 41.585 40.800 0.186 0.000 1.197 239 D HN 0.211 nan 8.370 nan 0.000 0.432 240 R N 2.270 122.804 120.500 0.057 0.000 2.500 240 R HA -0.072 4.267 4.340 -0.002 0.000 0.281 240 R C -1.643 174.535 176.300 -0.204 0.000 0.953 240 R CA -0.436 55.612 56.100 -0.087 0.000 1.108 240 R CB -0.037 30.206 30.300 -0.095 0.000 0.901 240 R HN 0.365 nan 8.270 nan 0.000 0.410 241 P HA -0.075 nan 4.420 nan 0.000 0.223 241 P C 0.203 177.361 177.300 -0.236 0.000 1.151 241 P CA 0.803 63.452 63.100 -0.751 0.000 0.787 241 P CB 0.264 31.284 31.700 -1.134 0.000 0.788 242 V N -5.044 114.784 119.914 -0.144 0.000 2.888 242 V HA 0.358 4.477 4.120 -0.002 0.000 0.309 242 V C 0.899 177.037 176.094 0.073 0.000 1.114 242 V CA -0.699 61.616 62.300 0.024 0.000 0.940 242 V CB 1.566 33.366 31.823 -0.038 0.000 1.021 242 V HN -0.005 nan 8.190 nan 0.000 0.426 243 H N 2.514 121.555 119.070 -0.048 0.000 2.284 243 H HA 0.154 4.708 4.556 -0.002 0.000 0.304 243 H C 1.070 176.376 175.328 -0.038 0.000 1.069 243 H CA 1.088 57.116 56.048 -0.033 0.000 1.327 243 H CB 0.343 30.095 29.762 -0.016 0.000 1.387 243 H HN 0.560 nan 8.280 nan 0.000 0.498 244 R N 1.653 122.200 120.500 0.079 0.000 2.822 244 R HA 0.041 4.380 4.340 -0.002 0.000 0.277 244 R C 0.726 177.019 176.300 -0.012 0.000 1.102 244 R CA -0.393 55.716 56.100 0.015 0.000 1.207 244 R CB 0.398 30.697 30.300 -0.002 0.000 1.139 244 R HN 0.317 nan 8.270 nan 0.000 0.557 245 R N 1.743 122.223 120.500 -0.034 0.000 2.608 245 R HA 0.054 4.393 4.340 -0.002 0.000 0.277 245 R C -0.817 175.451 176.300 -0.053 0.000 1.341 245 R CA -0.038 56.029 56.100 -0.055 0.000 1.199 245 R CB -0.164 30.096 30.300 -0.066 0.000 1.156 245 R HN 0.535 nan 8.270 nan 0.000 0.558 246 K N 2.195 122.564 120.400 -0.052 0.000 3.006 246 K HA 0.089 4.408 4.320 -0.002 0.000 0.265 246 K C 0.382 176.928 176.600 -0.091 0.000 1.279 246 K CA -0.390 55.860 56.287 -0.062 0.000 1.229 246 K CB 0.186 32.656 32.500 -0.050 0.000 1.555 246 K HN 0.221 nan 8.250 nan 0.000 0.300 247 L N 0.495 121.654 121.223 -0.107 0.000 2.640 247 L HA 0.261 4.600 4.340 -0.002 0.000 0.230 247 L C 1.324 178.092 176.870 -0.171 0.000 1.123 247 L CA 0.586 55.334 54.840 -0.153 0.000 0.900 247 L CB 0.224 42.197 42.059 -0.142 0.000 1.146 247 L HN 0.506 nan 8.230 nan 0.000 0.484 248 A N -1.678 121.062 122.820 -0.133 0.000 2.419 248 A HA 0.234 4.553 4.320 -0.002 0.000 0.233 248 A C 1.104 178.622 177.584 -0.111 0.000 1.217 248 A CA -0.104 51.858 52.037 -0.125 0.000 0.944 248 A CB 0.105 19.043 19.000 -0.102 0.000 1.025 248 A HN 0.375 nan 8.150 nan 0.000 0.524 249 Q N -0.244 119.495 119.800 -0.102 0.000 2.465 249 Q HA 0.409 4.748 4.340 -0.002 0.000 0.361 249 Q C 0.618 176.567 176.000 -0.086 0.000 0.957 249 Q CA -0.194 55.562 55.803 -0.078 0.000 1.065 249 Q CB 0.525 29.229 28.738 -0.056 0.000 1.274 249 Q HN 0.409 nan 8.270 nan 0.000 0.421 250 L N 0.217 121.359 121.223 -0.134 0.000 2.249 250 L HA 0.022 4.361 4.340 -0.002 0.000 0.207 250 L C 1.650 178.485 176.870 -0.059 0.000 1.090 250 L CA 1.291 56.019 54.840 -0.186 0.000 0.802 250 L CB 0.236 42.020 42.059 -0.458 0.000 0.947 250 L HN 0.331 nan 8.230 nan 0.000 0.453 251 E N -0.316 119.877 120.200 -0.011 0.000 2.393 251 E HA -0.271 4.078 4.350 -0.002 0.000 0.201 251 E C 1.424 178.067 176.600 0.072 0.000 1.025 251 E CA 0.944 57.390 56.400 0.076 0.000 0.856 251 E CB -0.043 29.687 29.700 0.050 0.000 0.771 251 E HN 0.488 nan 8.360 nan 0.000 0.526 252 K N -0.232 120.190 120.400 0.037 0.000 2.380 252 K HA 0.206 4.525 4.320 -0.002 0.000 0.198 252 K C 0.491 177.115 176.600 0.040 0.000 1.070 252 K CA -0.120 56.185 56.287 0.031 0.000 1.040 252 K CB 0.756 33.261 32.500 0.007 0.000 0.903 252 K HN -0.025 nan 8.250 nan 0.000 0.549 253 L N 1.797 123.049 121.223 0.048 0.000 2.357 253 L HA 0.217 4.556 4.340 -0.002 0.000 0.273 253 L C 0.799 177.720 176.870 0.085 0.000 1.080 253 L CA -0.363 54.508 54.840 0.051 0.000 0.803 253 L CB 1.252 43.331 42.059 0.033 0.000 1.174 253 L HN 0.136 nan 8.230 nan 0.000 0.443 254 Q N 0.835 120.678 119.800 0.072 0.000 2.319 254 Q HA 0.020 4.359 4.340 -0.002 0.000 0.173 254 Q C -0.195 175.869 176.000 0.107 0.000 1.112 254 Q CA -0.309 55.543 55.803 0.082 0.000 1.144 254 Q CB 0.574 29.349 28.738 0.061 0.000 1.765 254 Q HN 0.567 nan 8.270 nan 0.000 0.594 255 D N -0.453 120.007 120.400 0.100 0.000 2.422 255 D HA 0.019 4.658 4.640 -0.002 0.000 0.218 255 D C 1.285 177.647 176.300 0.102 0.000 1.047 255 D CA 0.344 54.416 54.000 0.120 0.000 0.885 255 D CB 0.175 41.042 40.800 0.112 0.000 1.035 255 D HN 0.384 nan 8.370 nan 0.000 0.502 256 E N 1.173 121.417 120.200 0.073 0.000 2.086 256 E HA -0.243 4.106 4.350 -0.002 0.000 0.205 256 E C 1.586 178.219 176.600 0.056 0.000 1.027 256 E CA 1.353 57.786 56.400 0.056 0.000 0.830 256 E CB -0.006 29.717 29.700 0.037 0.000 0.751 256 E HN 0.320 nan 8.360 nan 0.000 0.456 257 E N -0.162 120.070 120.200 0.053 0.000 2.268 257 E HA -0.069 4.280 4.350 -0.002 0.000 0.195 257 E C 0.041 176.671 176.600 0.049 0.000 0.995 257 E CA 0.132 56.553 56.400 0.034 0.000 0.836 257 E CB 0.115 29.831 29.700 0.027 0.000 0.763 257 E HN 0.190 nan 8.360 nan 0.000 0.491 258 L N 1.406 122.688 121.223 0.099 0.000 2.375 258 L HA 0.126 4.465 4.340 -0.002 0.000 0.271 258 L C 0.530 177.509 176.870 0.183 0.000 1.107 258 L CA -0.848 54.078 54.840 0.144 0.000 0.806 258 L CB 0.449 42.650 42.059 0.236 0.000 1.146 258 L HN -0.033 nan 8.230 nan 0.000 0.447 259 D N 3.358 123.903 120.400 0.242 0.000 2.662 259 D HA -0.069 4.570 4.640 -0.002 0.000 0.233 259 D C -1.702 174.758 176.300 0.266 0.000 1.129 259 D CA -0.724 53.465 54.000 0.316 0.000 0.851 259 D CB 1.356 42.316 40.800 0.266 0.000 1.152 259 D HN 0.266 nan 8.370 nan 0.000 0.507 260 P HA -0.086 nan 4.420 nan 0.000 0.220 260 P C 0.954 178.345 177.300 0.152 0.000 1.148 260 P CA 0.815 64.011 63.100 0.160 0.000 0.803 260 P CB 0.266 32.036 31.700 0.116 0.000 0.782 261 E N -2.169 118.127 120.200 0.160 0.000 2.358 261 E HA -0.101 4.248 4.350 -0.002 0.000 0.195 261 E C 1.465 178.163 176.600 0.164 0.000 1.010 261 E CA 0.179 56.655 56.400 0.127 0.000 0.856 261 E CB -0.386 29.377 29.700 0.105 0.000 0.795 261 E HN 0.159 nan 8.360 nan 0.000 0.504 262 F N -0.121 119.893 119.950 0.107 0.000 2.234 262 F HA -0.112 4.414 4.527 -0.002 0.000 0.296 262 F C 1.760 177.652 175.800 0.154 0.000 1.089 262 F CA 0.822 58.914 58.000 0.153 0.000 1.343 262 F CB -0.062 39.038 39.000 0.167 0.000 1.040 262 F HN -0.157 nan 8.300 nan 0.000 0.498 263 V N 0.257 120.249 119.914 0.131 0.000 2.427 263 V HA -0.262 3.857 4.120 -0.002 0.000 0.248 263 V C 2.363 178.436 176.094 -0.034 0.000 1.051 263 V CA 1.859 64.173 62.300 0.024 0.000 1.048 263 V CB -0.767 31.129 31.823 0.120 0.000 0.666 263 V HN 0.299 nan 8.190 nan 0.000 0.456 264 Q N 0.447 120.249 119.800 0.004 0.000 2.096 264 Q HA -0.233 4.106 4.340 -0.002 0.000 0.204 264 Q C 2.221 178.188 176.000 -0.054 0.000 0.982 264 Q CA 1.961 57.759 55.803 -0.008 0.000 0.850 264 Q CB -0.379 28.369 28.738 0.016 0.000 0.901 264 Q HN 0.711 nan 8.270 nan 0.000 0.422 265 Q N -1.290 118.444 119.800 -0.110 0.000 2.187 265 Q HA -0.026 4.313 4.340 -0.002 0.000 0.199 265 Q C 2.072 177.956 176.000 -0.193 0.000 0.957 265 Q CA 1.131 56.811 55.803 -0.204 0.000 0.857 265 Q CB 0.242 28.786 28.738 -0.323 0.000 0.929 265 Q HN 0.207 nan 8.270 nan 0.000 0.453 266 V N 0.926 120.734 119.914 -0.176 0.000 2.270 266 V HA -0.268 3.851 4.120 -0.002 0.000 0.245 266 V C 2.305 178.376 176.094 -0.037 0.000 1.043 266 V CA 1.788 64.042 62.300 -0.078 0.000 1.014 266 V CB -1.055 30.584 31.823 -0.308 0.000 0.645 266 V HN 0.396 nan 8.190 nan 0.000 0.447 267 A N 0.197 122.978 122.820 -0.065 0.000 1.896 267 A HA -0.367 3.952 4.320 -0.002 0.000 0.220 267 A C 1.974 179.534 177.584 -0.040 0.000 1.206 267 A CA 2.540 54.554 52.037 -0.038 0.000 0.647 267 A CB -0.969 18.024 19.000 -0.011 0.000 0.828 267 A HN 0.553 nan 8.150 nan 0.000 0.455 268 D N -1.441 118.948 120.400 -0.019 0.000 2.133 268 D HA -0.168 4.471 4.640 -0.002 0.000 0.195 268 D C 1.594 177.872 176.300 -0.036 0.000 0.997 268 D CA 1.647 55.667 54.000 0.033 0.000 0.840 268 D CB -0.429 40.426 40.800 0.092 0.000 0.947 268 D HN 0.548 nan 8.370 nan 0.000 0.452 269 F N 0.807 120.512 119.950 -0.408 0.000 2.128 269 F HA -0.161 4.365 4.527 -0.002 0.000 0.295 269 F C 2.251 177.739 175.800 -0.519 0.000 1.100 269 F CA 0.983 58.488 58.000 -0.826 0.000 1.260 269 F CB -0.453 38.142 39.000 -0.675 0.000 1.009 269 F HN -0.030 nan 8.300 nan 0.000 0.476 270 C N -0.033 118.947 119.300 -0.533 0.000 2.413 270 C HA -0.182 4.277 4.460 -0.002 0.000 0.276 270 C C 3.277 177.756 174.990 -0.851 0.000 1.248 270 C CA 1.646 60.125 59.018 -0.898 0.000 1.742 270 C CB -1.467 25.922 27.740 -0.585 0.000 2.017 270 C HN 0.721 nan 8.230 nan 0.000 0.481 271 S N -0.791 114.711 115.700 -0.331 0.000 2.382 271 S HA -0.217 4.252 4.470 -0.002 0.000 0.228 271 S C 1.793 176.348 174.600 -0.075 0.000 1.027 271 S CA 1.519 59.664 58.200 -0.091 0.000 0.991 271 S CB -0.594 62.618 63.200 0.020 0.000 0.823 271 S HN 0.680 nan 8.310 nan 0.000 0.469 272 Y N 2.041 122.220 120.300 -0.202 0.000 2.114 272 Y HA -0.053 4.496 4.550 -0.002 0.000 0.284 272 Y C 2.073 177.874 175.900 -0.165 0.000 1.143 272 Y CA 1.896 59.942 58.100 -0.090 0.000 1.135 272 Y CB -0.332 38.173 38.460 0.075 0.000 0.980 272 Y HN 0.248 nan 8.280 nan 0.000 0.499 273 I N -0.489 119.876 120.570 -0.341 0.000 2.179 273 I HA -0.347 3.822 4.170 -0.002 0.000 0.242 273 I C 2.378 178.416 176.117 -0.132 0.000 1.088 273 I CA 1.809 62.900 61.300 -0.348 0.000 1.357 273 I CB -1.441 36.170 38.000 -0.648 0.000 1.051 273 I HN 0.274 nan 8.210 nan 0.000 0.409 274 F N 0.969 120.817 119.950 -0.169 0.000 2.216 274 F HA -0.180 4.346 4.527 -0.002 0.000 0.300 274 F C 2.467 178.263 175.800 -0.007 0.000 1.085 274 F CA 0.751 58.726 58.000 -0.043 0.000 1.326 274 F CB -0.168 38.797 39.000 -0.059 0.000 1.027 274 F HN 0.048 nan 8.300 nan 0.000 0.497 275 S N -1.193 114.546 115.700 0.065 0.000 2.535 275 S HA 0.081 4.550 4.470 -0.002 0.000 0.214 275 S C 1.127 175.644 174.600 -0.138 0.000 0.980 275 S CA -0.026 58.158 58.200 -0.027 0.000 0.907 275 S CB 0.072 63.253 63.200 -0.032 0.000 0.790 275 S HN 0.367 nan 8.310 nan 0.000 0.510 276 N N 0.220 118.787 118.700 -0.221 0.000 2.249 276 N HA 0.132 4.871 4.740 -0.002 0.000 0.239 276 N C -0.434 174.992 175.510 -0.140 0.000 1.185 276 N CA 0.112 52.990 53.050 -0.287 0.000 0.825 276 N CB 0.466 38.543 38.487 -0.684 0.000 1.372 276 N HN 0.053 nan 8.380 nan 0.000 0.472 277 S N 2.618 118.269 115.700 -0.081 0.000 2.552 277 S HA 0.024 4.492 4.470 -0.002 0.000 0.289 277 S C 0.525 175.148 174.600 0.040 0.000 1.304 277 S CA 0.221 58.439 58.200 0.030 0.000 1.063 277 S CB 0.547 63.790 63.200 0.072 0.000 0.848 277 S HN 0.218 nan 8.310 nan 0.000 0.499 278 K N 1.394 121.835 120.400 0.068 0.000 2.106 278 K HA 0.398 4.717 4.320 -0.002 0.000 0.246 278 K C -0.512 176.138 176.600 0.083 0.000 0.987 278 K CA -0.767 55.552 56.287 0.054 0.000 0.904 278 K CB 0.362 32.906 32.500 0.073 0.000 1.071 278 K HN 0.336 nan 8.250 nan 0.000 0.453 279 T N 1.894 116.496 114.554 0.079 0.000 2.888 279 T HA 0.003 4.352 4.350 -0.002 0.000 0.301 279 T C 0.030 174.811 174.700 0.135 0.000 1.001 279 T CA -0.055 62.128 62.100 0.138 0.000 1.147 279 T CB 0.518 69.496 68.868 0.184 0.000 0.931 279 T HN 0.498 nan 8.240 nan 0.000 0.541 280 K N 2.329 122.818 120.400 0.148 0.000 2.382 280 K HA 0.262 4.581 4.320 -0.002 0.000 0.275 280 K C -0.272 176.408 176.600 0.134 0.000 1.009 280 K CA 0.196 56.575 56.287 0.154 0.000 0.970 280 K CB 0.508 33.105 32.500 0.162 0.000 0.934 280 K HN 0.545 nan 8.250 nan 0.000 0.479 281 T N 4.498 119.147 114.554 0.158 0.000 2.971 281 T HA 0.397 4.746 4.350 -0.002 0.000 0.304 281 T C -0.686 174.077 174.700 0.105 0.000 1.038 281 T CA -0.712 61.455 62.100 0.112 0.000 1.007 281 T CB 0.480 69.408 68.868 0.101 0.000 1.055 281 T HN 0.486 nan 8.240 nan 0.000 0.451 282 L N 1.560 122.767 121.223 -0.027 0.000 2.475 282 L HA 0.441 4.779 4.340 -0.002 0.000 0.253 282 L C 1.211 177.798 176.870 -0.471 0.000 1.198 282 L CA -0.598 54.129 54.840 -0.188 0.000 0.814 282 L CB 0.418 42.394 42.059 -0.137 0.000 1.134 282 L HN 0.524 nan 8.230 nan 0.000 0.478 283 S N 0.078 115.312 115.700 -0.776 0.000 2.573 283 S HA 0.246 4.715 4.470 -0.002 0.000 0.277 283 S C 0.977 175.355 174.600 -0.370 0.000 1.346 283 S CA 0.561 58.303 58.200 -0.764 0.000 1.034 283 S CB 0.686 63.474 63.200 -0.688 0.000 0.879 283 S HN 0.987 nan 8.310 nan 0.000 0.528 284 G N 1.232 109.866 108.800 -0.278 0.000 2.189 284 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.267 284 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.267 284 G C 0.967 175.792 174.900 -0.124 0.000 0.975 284 G CA 0.624 45.626 45.100 -0.164 0.000 0.644 284 G HN 1.915 nan 8.290 nan 0.000 0.537 285 G N -1.075 107.643 108.800 -0.137 0.000 2.284 285 G HA2 -0.146 3.812 3.960 -0.002 0.000 0.201 285 G HA3 -0.146 3.812 3.960 -0.002 0.000 0.201 285 G C 0.439 175.306 174.900 -0.056 0.000 0.998 285 G CA 0.059 45.112 45.100 -0.078 0.000 0.651 285 G HN 1.197 nan 8.290 nan 0.000 0.489 286 I N 2.083 122.611 120.570 -0.069 0.000 2.710 286 I HA 0.135 4.304 4.170 -0.002 0.000 0.286 286 I C 1.011 177.115 176.117 -0.022 0.000 1.181 286 I CA 0.208 61.481 61.300 -0.045 0.000 1.430 286 I CB 0.748 38.717 38.000 -0.052 0.000 1.367 286 I HN 0.204 nan 8.210 nan 0.000 0.577 287 Q N 4.266 124.062 119.800 -0.006 0.000 2.304 287 Q HA 0.240 4.579 4.340 -0.002 0.000 0.260 287 Q C -0.757 175.252 176.000 0.016 0.000 0.965 287 Q CA -0.418 55.395 55.803 0.016 0.000 0.898 287 Q CB 1.539 30.287 28.738 0.015 0.000 1.196 287 Q HN 0.431 nan 8.270 nan 0.000 0.402 288 V N 5.011 124.949 119.914 0.040 0.000 2.455 288 V HA 0.058 4.176 4.120 -0.002 0.000 0.273 288 V C 0.286 176.402 176.094 0.036 0.000 1.045 288 V CA -0.337 61.988 62.300 0.041 0.000 0.976 288 V CB 0.294 32.161 31.823 0.073 0.000 0.993 288 V HN 0.810 nan 8.190 nan 0.000 0.475 289 N N 4.383 123.094 118.700 0.018 0.000 2.671 289 N HA 0.425 5.163 4.740 -0.002 0.000 0.303 289 N C 1.267 176.789 175.510 0.021 0.000 1.277 289 N CA -0.086 52.972 53.050 0.013 0.000 0.933 289 N CB 0.530 39.014 38.487 -0.005 0.000 1.190 289 N HN 0.428 nan 8.380 nan 0.000 0.600 290 G N 0.321 109.133 108.800 0.019 0.000 2.839 290 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.221 290 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.221 290 G C -1.007 173.905 174.900 0.019 0.000 1.271 290 G CA 1.536 46.650 45.100 0.024 0.000 0.789 290 G HN 0.604 nan 8.290 nan 0.000 0.659 291 P HA -0.018 nan 4.420 nan 0.000 0.218 291 P C 1.907 179.204 177.300 -0.004 0.000 1.148 291 P CA 1.204 64.305 63.100 0.002 0.000 0.822 291 P CB -0.073 31.625 31.700 -0.003 0.000 0.784 292 R N -1.428 119.071 120.500 -0.002 0.000 2.148 292 R HA -0.024 4.315 4.340 -0.002 0.000 0.223 292 R C 2.035 178.336 176.300 0.002 0.000 1.088 292 R CA 0.595 56.691 56.100 -0.008 0.000 0.985 292 R CB -0.884 29.413 30.300 -0.005 0.000 0.880 292 R HN 0.142 nan 8.270 nan 0.000 0.451 293 L N 1.207 122.445 121.223 0.024 0.000 2.072 293 L HA -0.092 4.247 4.340 -0.002 0.000 0.205 293 L C 2.112 178.996 176.870 0.024 0.000 1.079 293 L CA 1.787 56.652 54.840 0.043 0.000 0.752 293 L CB -0.508 41.591 42.059 0.066 0.000 0.906 293 L HN 0.146 nan 8.230 nan 0.000 0.436 294 E N -1.412 118.796 120.200 0.015 0.000 2.130 294 E HA -0.277 4.071 4.350 -0.002 0.000 0.196 294 E C 2.120 178.709 176.600 -0.019 0.000 0.998 294 E CA 1.499 57.902 56.400 0.004 0.000 0.806 294 E CB -0.105 29.596 29.700 0.001 0.000 0.738 294 E HN 0.502 nan 8.360 nan 0.000 0.459 295 S N -0.745 114.934 115.700 -0.036 0.000 2.446 295 S HA 0.055 4.524 4.470 -0.002 0.000 0.225 295 S C 1.868 176.395 174.600 -0.123 0.000 1.016 295 S CA 0.059 58.220 58.200 -0.066 0.000 0.943 295 S CB 0.003 63.166 63.200 -0.062 0.000 0.786 295 S HN 0.292 nan 8.310 nan 0.000 0.508 296 L N 0.837 121.980 121.223 -0.132 0.000 2.044 296 L HA -0.018 4.321 4.340 -0.002 0.000 0.205 296 L C 2.424 179.161 176.870 -0.221 0.000 1.075 296 L CA 0.924 55.595 54.840 -0.282 0.000 0.747 296 L CB -0.518 41.458 42.059 -0.140 0.000 0.903 296 L HN 0.191 nan 8.230 nan 0.000 0.435 297 V N 0.308 120.203 119.914 -0.032 0.000 2.282 297 V HA -0.339 3.780 4.120 -0.002 0.000 0.249 297 V C 2.411 178.512 176.094 0.013 0.000 1.057 297 V CA 1.833 64.162 62.300 0.049 0.000 1.032 297 V CB -0.455 31.402 31.823 0.057 0.000 0.645 297 V HN 0.349 nan 8.190 nan 0.000 0.447 298 L N -0.648 120.555 121.223 -0.033 0.000 2.046 298 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 298 L C 2.660 179.498 176.870 -0.054 0.000 1.077 298 L CA 2.048 56.866 54.840 -0.036 0.000 0.747 298 L CB -0.991 41.042 42.059 -0.043 0.000 0.896 298 L HN 0.349 nan 8.230 nan 0.000 0.432 299 T N -1.147 113.329 114.554 -0.129 0.000 2.708 299 T HA -0.220 4.129 4.350 -0.002 0.000 0.266 299 T C 1.737 176.406 174.700 -0.052 0.000 1.037 299 T CA 1.585 63.591 62.100 -0.156 0.000 1.146 299 T CB -0.327 68.348 68.868 -0.323 0.000 0.865 299 T HN 0.307 nan 8.240 nan 0.000 0.435 300 Y N 0.359 120.668 120.300 0.015 0.000 2.220 300 Y HA -0.085 4.464 4.550 -0.002 0.000 0.291 300 Y C 2.666 178.547 175.900 -0.031 0.000 1.129 300 Y CA 0.076 58.183 58.100 0.013 0.000 1.161 300 Y CB -0.256 38.236 38.460 0.053 0.000 0.997 300 Y HN -0.016 nan 8.280 nan 0.000 0.522 301 V N 0.489 120.480 119.914 0.130 0.000 2.295 301 V HA -0.318 3.801 4.120 -0.002 0.000 0.246 301 V C 1.680 177.754 176.094 -0.032 0.000 1.049 301 V CA 2.019 64.335 62.300 0.026 0.000 1.024 301 V CB -0.647 31.189 31.823 0.021 0.000 0.648 301 V HN 0.435 nan 8.190 nan 0.000 0.447 302 N N 0.508 119.196 118.700 -0.019 0.000 2.272 302 N HA -0.115 4.624 4.740 -0.002 0.000 0.185 302 N C 1.699 177.180 175.510 -0.048 0.000 1.014 302 N CA 1.496 54.525 53.050 -0.037 0.000 0.870 302 N CB -0.451 38.018 38.487 -0.029 0.000 0.975 302 N HN 0.526 nan 8.380 nan 0.000 0.433 303 A N -0.049 122.756 122.820 -0.025 0.000 2.014 303 A HA 0.074 4.393 4.320 -0.002 0.000 0.218 303 A C 2.123 179.625 177.584 -0.136 0.000 1.163 303 A CA 0.574 52.593 52.037 -0.031 0.000 0.652 303 A CB -0.276 18.759 19.000 0.058 0.000 0.808 303 A HN 0.226 nan 8.150 nan 0.000 0.449 304 I N -1.334 119.096 120.570 -0.233 0.000 2.852 304 I HA -0.009 4.160 4.170 -0.002 0.000 0.264 304 I C 1.045 176.899 176.117 -0.438 0.000 1.179 304 I CA 0.591 61.581 61.300 -0.516 0.000 1.480 304 I CB 0.301 37.896 38.000 -0.675 0.000 1.111 304 I HN 0.155 nan 8.210 nan 0.000 0.441 305 S N -0.291 115.264 115.700 -0.240 0.000 2.912 305 S HA 0.262 4.731 4.470 -0.002 0.000 0.184 305 S C 0.615 175.159 174.600 -0.093 0.000 1.390 305 S CA 0.174 58.279 58.200 -0.158 0.000 1.088 305 S CB -0.167 62.965 63.200 -0.112 0.000 1.284 305 S HN 0.489 nan 8.310 nan 0.000 0.502 306 S N 1.336 116.985 115.700 -0.084 0.000 4.997 306 S HA 0.395 4.864 4.470 -0.002 0.000 0.169 306 S C 0.454 175.042 174.600 -0.020 0.000 1.122 306 S CA 0.468 58.642 58.200 -0.042 0.000 1.305 306 S CB 0.229 63.407 63.200 -0.037 0.000 1.806 306 S HN 0.766 nan 8.310 nan 0.000 0.547 307 G N 1.734 110.523 108.800 -0.017 0.000 3.967 307 G HA2 0.465 4.424 3.960 -0.002 0.000 0.275 307 G HA3 0.465 4.424 3.960 -0.002 0.000 0.275 307 G C -0.885 174.031 174.900 0.026 0.000 3.717 307 G CA 0.170 45.277 45.100 0.011 0.000 0.565 307 G HN 0.464 nan 8.290 nan 0.000 0.255 308 D N 0.000 120.431 120.400 0.051 0.000 6.856 308 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 308 D CA 0.000 54.057 54.000 0.096 0.000 0.868 308 D CB 0.000 40.851 40.800 0.084 0.000 0.688 308 D HN 0.000 nan 8.370 nan 0.000 0.683