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 3a7h_1_A DATA FIRST_RESID 9 DATA SEQUENCE GLPGMQNLKA DPEELFTKLE KIGKGSFGEV FKGIDNRTQK VVAIKIIDLE DATA SEQUENCE EAEDEIEDIQ QEITVLSQCD SPYVTKYYGS YLKDTKLWII MEYLGGGSAL DATA SEQUENCE DLLEPGPLDE TQIATILREI LKGLDYLHSE KKIHRDIKAA NVLLSEHGEV DATA SEQUENCE KLADFGVAGQ LTDTQIKRNX FVGTPFWMAP EVIKQSAYDS KADIWSLGIT DATA SEQUENCE AIELARGEPP HSELHPMKVL FLIPKNNPPT LEGNYSKPLK EFVEACLNKE DATA SEQUENCE PSFRPTAKEL LKHKFILRNA KKTSYLTELI DRYKRWKAEQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 9 G C 0.000 174.891 174.900 -0.015 0.000 0.946 9 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 10 L N 3.323 124.539 121.223 -0.011 0.000 2.278 10 L HA 0.523 4.861 4.340 -0.002 0.000 0.287 10 L C -1.667 175.211 176.870 0.013 0.000 1.072 10 L CA -1.714 53.119 54.840 -0.013 0.000 0.819 10 L CB 0.725 42.782 42.059 -0.004 0.000 1.176 10 L HN 0.312 nan 8.230 nan 0.000 0.435 11 P HA 0.166 nan 4.420 nan 0.000 0.269 11 P C 0.652 178.062 177.300 0.182 0.000 1.215 11 P CA 0.561 63.701 63.100 0.066 0.000 0.780 11 P CB 0.807 32.536 31.700 0.049 0.000 0.898 12 G N 0.870 109.758 108.800 0.146 0.000 2.189 12 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.267 12 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.267 12 G C 0.431 175.334 174.900 0.004 0.000 0.975 12 G CA -0.046 45.124 45.100 0.117 0.000 0.644 12 G HN 0.525 nan 8.290 nan 0.000 0.537 13 M N 1.380 120.990 119.600 0.016 0.000 2.246 13 M HA 0.179 4.658 4.480 -0.002 0.000 0.350 13 M C 0.448 176.664 176.300 -0.141 0.000 1.406 13 M CA 0.697 55.962 55.300 -0.057 0.000 1.089 13 M CB 0.477 33.070 32.600 -0.013 0.000 1.782 13 M HN 0.280 nan 8.290 nan 0.000 0.457 14 Q N 2.990 122.622 119.800 -0.280 0.000 2.235 14 Q HA 0.282 4.621 4.340 -0.002 0.000 0.256 14 Q C -0.319 175.601 176.000 -0.133 0.000 0.951 14 Q CA -0.674 54.968 55.803 -0.268 0.000 0.890 14 Q CB 0.933 29.348 28.738 -0.538 0.000 1.279 14 Q HN 0.684 nan 8.270 nan 0.000 0.444 15 N N 0.058 118.716 118.700 -0.069 0.000 2.307 15 N HA -0.038 4.701 4.740 -0.002 0.000 0.230 15 N C 0.858 176.362 175.510 -0.010 0.000 1.297 15 N CA -0.186 52.846 53.050 -0.030 0.000 0.884 15 N CB 0.676 39.152 38.487 -0.018 0.000 1.115 15 N HN 0.516 nan 8.380 nan 0.000 0.436 16 L N -1.322 119.899 121.223 -0.004 0.000 2.353 16 L HA -0.131 4.208 4.340 -0.002 0.000 0.220 16 L C 2.208 179.079 176.870 0.002 0.000 1.133 16 L CA 0.995 55.836 54.840 0.002 0.000 0.798 16 L CB -0.456 41.603 42.059 -0.000 0.000 0.922 16 L HN 0.653 nan 8.230 nan 0.000 0.445 17 K N 1.438 121.840 120.400 0.002 0.000 2.152 17 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 17 K C 0.884 177.489 176.600 0.008 0.000 1.048 17 K CA 1.031 57.318 56.287 -0.000 0.000 0.933 17 K CB -0.175 32.325 32.500 -0.001 0.000 0.721 17 K HN 0.230 nan 8.250 nan 0.000 0.447 18 A N 1.733 124.580 122.820 0.044 0.000 2.437 18 A HA 0.106 4.425 4.320 -0.002 0.000 0.303 18 A C -0.839 176.782 177.584 0.061 0.000 1.324 18 A CA -0.473 51.621 52.037 0.095 0.000 0.983 18 A CB -0.065 19.085 19.000 0.250 0.000 1.142 18 A HN 0.259 nan 8.150 nan 0.000 0.541 19 D N 4.855 125.223 120.400 -0.053 0.000 2.338 19 D HA 0.171 4.810 4.640 -0.002 0.000 0.255 19 D C -1.232 174.893 176.300 -0.292 0.000 1.237 19 D CA -1.897 52.011 54.000 -0.155 0.000 0.883 19 D CB 1.256 41.977 40.800 -0.132 0.000 1.087 19 D HN 0.279 nan 8.370 nan 0.000 0.485 20 P HA -0.108 nan 4.420 nan 0.000 0.223 20 P C 0.792 177.621 177.300 -0.785 0.000 1.151 20 P CA 0.772 63.387 63.100 -0.809 0.000 0.787 20 P CB 0.469 31.229 31.700 -1.567 0.000 0.788 21 E N -0.138 119.656 120.200 -0.675 0.000 2.418 21 E HA -0.115 4.234 4.350 -0.002 0.000 0.197 21 E C 1.557 178.080 176.600 -0.128 0.000 1.026 21 E CA 0.670 56.917 56.400 -0.255 0.000 0.862 21 E CB -0.028 29.622 29.700 -0.084 0.000 0.799 21 E HN 0.445 nan 8.360 nan 0.000 0.518 22 E N -0.589 119.502 120.200 -0.182 0.000 2.413 22 E HA 0.082 4.431 4.350 -0.002 0.000 0.203 22 E C 1.572 178.052 176.600 -0.200 0.000 0.957 22 E CA -0.016 56.298 56.400 -0.143 0.000 0.950 22 E CB 0.505 30.132 29.700 -0.123 0.000 0.957 22 E HN 0.153 nan 8.360 nan 0.000 0.497 23 L N -0.140 120.903 121.223 -0.301 0.000 2.416 23 L HA 0.191 4.530 4.340 -0.002 0.000 0.216 23 L C -0.041 176.359 176.870 -0.784 0.000 1.098 23 L CA 0.345 54.862 54.840 -0.540 0.000 0.840 23 L CB 0.320 41.968 42.059 -0.684 0.000 0.981 23 L HN -0.014 nan 8.230 nan 0.000 0.462 24 F N -1.144 118.698 119.950 -0.181 0.000 2.551 24 F HA 0.372 4.898 4.527 -0.002 0.000 0.316 24 F C 0.150 175.958 175.800 0.013 0.000 1.089 24 F CA -0.734 57.231 58.000 -0.058 0.000 0.915 24 F CB 1.864 40.883 39.000 0.031 0.000 1.186 24 F HN -0.408 nan 8.300 nan 0.000 0.456 25 T N 3.070 117.729 114.554 0.174 0.000 2.770 25 T HA 0.293 4.642 4.350 -0.002 0.000 0.283 25 T C -0.394 174.373 174.700 0.112 0.000 0.988 25 T CA -0.983 61.182 62.100 0.108 0.000 0.957 25 T CB 0.624 69.517 68.868 0.042 0.000 0.930 25 T HN 0.333 nan 8.240 nan 0.000 0.443 26 K N 3.682 124.129 120.400 0.078 0.000 2.276 26 K HA 0.329 4.647 4.320 -0.002 0.000 0.283 26 K C 0.593 177.239 176.600 0.077 0.000 1.044 26 K CA -0.343 55.968 56.287 0.039 0.000 0.944 26 K CB 1.357 33.761 32.500 -0.160 0.000 1.012 26 K HN 0.498 nan 8.250 nan 0.000 0.472 27 L N 1.287 122.567 121.223 0.095 0.000 2.286 27 L HA 0.046 4.385 4.340 -0.002 0.000 0.203 27 L C 0.681 177.610 176.870 0.098 0.000 1.068 27 L CA 0.617 55.496 54.840 0.066 0.000 0.811 27 L CB 0.209 42.275 42.059 0.012 0.000 0.989 27 L HN 0.761 nan 8.230 nan 0.000 0.467 28 E N -0.303 119.984 120.200 0.145 0.000 2.380 28 E HA 0.194 4.542 4.350 -0.002 0.000 0.281 28 E C -1.104 175.521 176.600 0.041 0.000 0.999 28 E CA -0.864 55.603 56.400 0.112 0.000 0.800 28 E CB 1.435 31.157 29.700 0.037 0.000 1.228 28 E HN -0.104 nan 8.360 nan 0.000 0.436 29 K N 3.275 123.569 120.400 -0.175 0.000 2.383 29 K HA 0.221 4.540 4.320 -0.002 0.000 0.286 29 K C 0.601 177.000 176.600 -0.334 0.000 1.051 29 K CA 0.046 55.914 56.287 -0.699 0.000 0.974 29 K CB 0.345 32.471 32.500 -0.623 0.000 0.968 29 K HN 0.621 nan 8.250 nan 0.000 0.475 30 I N 0.672 121.068 120.570 -0.290 0.000 4.081 30 I HA 0.466 4.634 4.170 -0.002 0.000 0.333 30 I C 0.318 176.388 176.117 -0.079 0.000 1.413 30 I CA -0.586 60.661 61.300 -0.089 0.000 1.110 30 I CB 0.788 38.825 38.000 0.062 0.000 1.082 30 I HN 0.594 nan 8.210 nan 0.000 0.402 31 G N 1.322 110.028 108.800 -0.157 0.000 2.411 31 G HA2 0.390 4.349 3.960 -0.002 0.000 0.295 31 G HA3 0.390 4.349 3.960 -0.002 0.000 0.295 31 G C -1.764 173.062 174.900 -0.123 0.000 1.542 31 G CA -0.844 44.197 45.100 -0.098 0.000 0.814 31 G HN 0.076 nan 8.290 nan 0.000 0.557 32 K N 1.052 121.406 120.400 -0.076 0.000 2.723 32 K HA 0.457 4.776 4.320 -0.002 0.000 0.229 32 K C 0.631 177.204 176.600 -0.045 0.000 1.022 32 K CA -0.468 55.783 56.287 -0.060 0.000 1.045 32 K CB 1.814 34.284 32.500 -0.051 0.000 1.227 32 K HN 0.745 nan 8.250 nan 0.000 0.516 33 G N 0.390 109.161 108.800 -0.049 0.000 2.580 33 G HA2 -0.002 3.957 3.960 -0.002 0.000 0.225 33 G HA3 -0.002 3.957 3.960 -0.002 0.000 0.225 33 G C 0.836 175.689 174.900 -0.079 0.000 1.521 33 G CA -0.133 44.912 45.100 -0.091 0.000 1.068 33 G HN 0.377 nan 8.290 nan 0.000 0.564 34 S N -0.954 114.645 115.700 -0.168 0.000 2.341 34 S HA 0.082 4.551 4.470 -0.002 0.000 0.216 34 S C 2.107 176.773 174.600 0.111 0.000 1.034 34 S CA 0.750 58.896 58.200 -0.088 0.000 0.964 34 S CB -0.433 62.629 63.200 -0.230 0.000 0.882 34 S HN 0.422 nan 8.310 nan 0.000 0.469 35 F N 1.413 121.373 119.950 0.017 0.000 2.095 35 F HA -0.003 4.523 4.527 -0.002 0.000 0.298 35 F C 1.887 177.700 175.800 0.023 0.000 1.104 35 F CA 0.465 58.478 58.000 0.022 0.000 1.232 35 F CB -0.225 38.790 39.000 0.024 0.000 0.987 35 F HN 0.411 nan 8.300 nan 0.000 0.475 36 G N -0.950 107.982 108.800 0.220 0.000 3.046 36 G HA2 0.381 4.340 3.960 -0.002 0.000 0.137 36 G HA3 0.381 4.340 3.960 -0.002 0.000 0.137 36 G C -1.483 173.464 174.900 0.078 0.000 1.207 36 G CA -0.577 44.600 45.100 0.129 0.000 1.218 36 G HN 0.048 nan 8.290 nan 0.000 0.625 37 E N -1.027 119.220 120.200 0.078 0.000 2.343 37 E HA 0.601 4.949 4.350 -0.002 0.000 0.270 37 E C -1.464 175.159 176.600 0.039 0.000 0.895 37 E CA -0.693 55.722 56.400 0.024 0.000 0.767 37 E CB 3.274 33.010 29.700 0.060 0.000 1.248 37 E HN 0.230 nan 8.360 nan 0.000 0.440 38 V N 2.861 122.713 119.914 -0.103 0.000 2.495 38 V HA 0.498 4.616 4.120 -0.002 0.000 0.298 38 V C -0.996 174.980 176.094 -0.197 0.000 1.031 38 V CA -0.644 61.642 62.300 -0.024 0.000 0.871 38 V CB 0.638 32.464 31.823 0.004 0.000 0.988 38 V HN 0.503 nan 8.190 nan 0.000 0.432 39 F N 2.270 122.198 119.950 -0.038 0.000 2.579 39 F HA 0.599 5.125 4.527 -0.002 0.000 0.324 39 F C 0.168 175.972 175.800 0.007 0.000 1.058 39 F CA -1.001 56.978 58.000 -0.034 0.000 0.944 39 F CB 1.903 40.842 39.000 -0.101 0.000 1.245 39 F HN 0.297 nan 8.300 nan 0.000 0.477 40 K N 0.866 121.366 120.400 0.167 0.000 2.183 40 K HA 0.751 5.070 4.320 -0.002 0.000 0.274 40 K C -0.384 176.226 176.600 0.016 0.000 1.009 40 K CA -0.277 55.998 56.287 -0.018 0.000 0.888 40 K CB 1.134 33.514 32.500 -0.200 0.000 1.078 40 K HN 0.881 nan 8.250 nan 0.000 0.459 41 G N 2.898 111.688 108.800 -0.016 0.000 2.749 41 G HA2 0.518 4.477 3.960 -0.002 0.000 0.300 41 G HA3 0.518 4.477 3.960 -0.002 0.000 0.300 41 G C -1.543 173.382 174.900 0.041 0.000 1.352 41 G CA -0.676 44.453 45.100 0.048 0.000 0.789 41 G HN 0.447 nan 8.290 nan 0.000 0.509 42 I N 1.059 121.687 120.570 0.097 0.000 2.545 42 I HA 0.294 4.462 4.170 -0.002 0.000 0.292 42 I C -1.243 174.941 176.117 0.110 0.000 1.040 42 I CA -0.655 60.685 61.300 0.067 0.000 1.068 42 I CB 1.903 39.907 38.000 0.006 0.000 1.251 42 I HN 0.454 nan 8.210 nan 0.000 0.424 43 D N 5.534 125.963 120.400 0.048 0.000 2.365 43 D HA 0.102 4.740 4.640 -0.002 0.000 0.237 43 D C 0.848 177.010 176.300 -0.229 0.000 1.190 43 D CA -0.063 53.823 54.000 -0.189 0.000 0.867 43 D CB 0.782 41.502 40.800 -0.133 0.000 1.050 43 D HN 0.315 nan 8.370 nan 0.000 0.491 44 N N 3.541 122.064 118.700 -0.294 0.000 2.289 44 N HA -0.181 4.558 4.740 -0.002 0.000 0.184 44 N C 1.693 177.091 175.510 -0.187 0.000 1.016 44 N CA 0.468 53.399 53.050 -0.198 0.000 0.872 44 N CB -0.141 38.231 38.487 -0.191 0.000 0.973 44 N HN 0.573 nan 8.380 nan 0.000 0.433 45 R N 1.176 121.530 120.500 -0.243 0.000 2.092 45 R HA -0.065 4.274 4.340 -0.002 0.000 0.231 45 R C 0.999 177.219 176.300 -0.133 0.000 1.119 45 R CA 1.785 57.777 56.100 -0.181 0.000 0.970 45 R CB -0.131 30.048 30.300 -0.202 0.000 0.864 45 R HN 0.324 nan 8.270 nan 0.000 0.440 46 T N -2.571 111.901 114.554 -0.137 0.000 3.040 46 T HA 0.143 4.491 4.350 -0.002 0.000 0.266 46 T C 0.146 174.795 174.700 -0.083 0.000 1.005 46 T CA -0.443 61.596 62.100 -0.101 0.000 0.906 46 T CB 0.478 69.283 68.868 -0.105 0.000 1.082 46 T HN 0.130 nan 8.240 nan 0.000 0.531 47 Q N 0.469 120.216 119.800 -0.088 0.000 2.435 47 Q HA -0.165 4.174 4.340 -0.002 0.000 0.312 47 Q C -0.418 175.552 176.000 -0.050 0.000 1.333 47 Q CA 0.897 56.662 55.803 -0.063 0.000 0.883 47 Q CB -1.064 27.644 28.738 -0.050 0.000 1.170 47 Q HN 0.636 nan 8.270 nan 0.000 0.443 48 K N -0.521 119.846 120.400 -0.056 0.000 2.270 48 K HA 0.516 4.834 4.320 -0.002 0.000 0.255 48 K C -0.598 175.992 176.600 -0.016 0.000 0.936 48 K CA -0.720 55.542 56.287 -0.042 0.000 0.809 48 K CB 1.567 34.022 32.500 -0.076 0.000 1.131 48 K HN -0.041 nan 8.250 nan 0.000 0.427 49 V N 4.442 124.355 119.914 -0.002 0.000 2.715 49 V HA 0.367 4.486 4.120 -0.002 0.000 0.299 49 V C 0.224 176.362 176.094 0.074 0.000 1.054 49 V CA -0.283 62.013 62.300 -0.007 0.000 1.077 49 V CB 0.712 32.498 31.823 -0.061 0.000 0.972 49 V HN 0.621 nan 8.190 nan 0.000 0.484 50 V N 1.156 121.125 119.914 0.092 0.000 3.181 50 V HA 1.010 5.129 4.120 -0.002 0.000 0.308 50 V C -0.247 175.976 176.094 0.215 0.000 1.214 50 V CA -0.999 61.429 62.300 0.213 0.000 1.053 50 V CB 1.819 33.775 31.823 0.222 0.000 1.069 50 V HN 1.091 nan 8.190 nan 0.000 0.441 51 A N 1.961 124.960 122.820 0.299 0.000 2.305 51 A HA 0.902 5.221 4.320 -0.002 0.000 0.322 51 A C -0.560 177.127 177.584 0.172 0.000 1.187 51 A CA -0.631 51.580 52.037 0.290 0.000 0.825 51 A CB 0.455 19.631 19.000 0.294 0.000 1.164 51 A HN 0.886 nan 8.150 nan 0.000 0.498 52 I N 2.134 122.785 120.570 0.136 0.000 2.410 52 I HA 0.316 4.485 4.170 -0.002 0.000 0.286 52 I C 0.003 176.164 176.117 0.074 0.000 1.009 52 I CA -0.349 60.978 61.300 0.046 0.000 1.111 52 I CB 1.787 39.746 38.000 -0.069 0.000 1.262 52 I HN 0.676 nan 8.210 nan 0.000 0.443 53 K N 7.755 128.195 120.400 0.067 0.000 2.240 53 K HA 0.622 4.940 4.320 -0.002 0.000 0.271 53 K C -1.135 175.470 176.600 0.007 0.000 1.018 53 K CA -0.445 55.889 56.287 0.079 0.000 0.874 53 K CB 1.124 33.699 32.500 0.125 0.000 1.098 53 K HN 0.570 nan 8.250 nan 0.000 0.458 54 I N 6.677 127.218 120.570 -0.048 0.000 2.362 54 I HA 0.369 4.538 4.170 -0.002 0.000 0.289 54 I C -0.344 175.772 176.117 -0.001 0.000 0.994 54 I CA -0.858 60.346 61.300 -0.159 0.000 1.158 54 I CB 1.378 39.119 38.000 -0.431 0.000 1.315 54 I HN 0.504 nan 8.210 nan 0.000 0.451 55 I N 4.527 125.124 120.570 0.045 0.000 2.608 55 I HA 0.286 4.454 4.170 -0.002 0.000 0.295 55 I C -0.567 175.590 176.117 0.067 0.000 1.049 55 I CA -0.717 60.624 61.300 0.068 0.000 1.063 55 I CB 2.461 40.498 38.000 0.060 0.000 1.248 55 I HN 0.477 nan 8.210 nan 0.000 0.424 56 D N 5.770 126.207 120.400 0.062 0.000 2.316 56 D HA 0.238 4.876 4.640 -0.002 0.000 0.245 56 D C 0.851 177.178 176.300 0.045 0.000 1.171 56 D CA -0.114 53.923 54.000 0.062 0.000 0.856 56 D CB 1.481 42.316 40.800 0.058 0.000 1.090 56 D HN 0.458 nan 8.370 nan 0.000 0.476 57 L N 2.964 124.215 121.223 0.046 0.000 2.275 57 L HA -0.068 4.271 4.340 -0.002 0.000 0.215 57 L C 2.171 179.054 176.870 0.021 0.000 1.119 57 L CA 0.709 55.564 54.840 0.026 0.000 0.790 57 L CB -0.026 42.052 42.059 0.032 0.000 0.919 57 L HN 0.491 nan 8.230 nan 0.000 0.443 58 E N 0.525 120.744 120.200 0.031 0.000 2.042 58 E HA -0.148 4.201 4.350 -0.002 0.000 0.189 58 E C 1.516 178.131 176.600 0.026 0.000 0.974 58 E CA 0.530 56.946 56.400 0.027 0.000 0.806 58 E CB 0.203 29.923 29.700 0.032 0.000 0.769 58 E HN 0.454 nan 8.360 nan 0.000 0.451 59 E N 0.127 120.346 120.200 0.032 0.000 2.533 59 E HA 0.036 4.385 4.350 -0.002 0.000 0.201 59 E C -0.208 176.411 176.600 0.033 0.000 1.097 59 E CA -0.033 56.387 56.400 0.035 0.000 0.887 59 E CB 0.510 30.235 29.700 0.043 0.000 0.855 59 E HN 0.106 nan 8.360 nan 0.000 0.540 60 A N 0.057 122.889 122.820 0.021 0.000 2.593 60 A HA 0.524 4.843 4.320 -0.002 0.000 0.290 60 A C -0.149 177.433 177.584 -0.004 0.000 1.126 60 A CA -0.690 51.354 52.037 0.011 0.000 0.695 60 A CB 1.916 20.914 19.000 -0.003 0.000 1.290 60 A HN 0.030 nan 8.150 nan 0.000 0.414 61 E N -1.145 119.049 120.200 -0.010 0.000 3.730 61 E HA 0.032 4.381 4.350 -0.002 0.000 0.233 61 E C -0.171 176.414 176.600 -0.027 0.000 1.281 61 E CA -0.185 56.207 56.400 -0.014 0.000 1.519 61 E CB 0.238 29.939 29.700 0.002 0.000 2.292 61 E HN 0.647 nan 8.360 nan 0.000 0.655 62 D N 1.387 121.782 120.400 -0.008 0.000 2.384 62 D HA -0.102 4.537 4.640 -0.002 0.000 0.222 62 D C 0.963 177.247 176.300 -0.026 0.000 0.976 62 D CA 0.888 54.885 54.000 -0.006 0.000 0.915 62 D CB 0.020 40.832 40.800 0.019 0.000 0.896 62 D HN 0.146 nan 8.370 nan 0.000 0.523 63 E N -0.342 119.820 120.200 -0.064 0.000 2.478 63 E HA 0.091 4.439 4.350 -0.002 0.000 0.194 63 E C 1.961 178.345 176.600 -0.360 0.000 1.045 63 E CA -0.012 56.272 56.400 -0.195 0.000 0.868 63 E CB 0.094 29.680 29.700 -0.191 0.000 0.885 63 E HN 0.360 nan 8.360 nan 0.000 0.505 64 I N 0.878 121.327 120.570 -0.202 0.000 2.353 64 I HA -0.173 3.995 4.170 -0.002 0.000 0.248 64 I C 1.859 177.889 176.117 -0.146 0.000 1.119 64 I CA 0.734 61.926 61.300 -0.181 0.000 1.417 64 I CB -0.126 37.815 38.000 -0.099 0.000 1.078 64 I HN 0.052 nan 8.210 nan 0.000 0.421 65 E N 1.256 121.398 120.200 -0.097 0.000 2.070 65 E HA -0.236 4.113 4.350 -0.002 0.000 0.197 65 E C 1.687 178.249 176.600 -0.062 0.000 1.004 65 E CA 1.463 57.827 56.400 -0.059 0.000 0.805 65 E CB -0.396 29.289 29.700 -0.026 0.000 0.744 65 E HN 0.527 nan 8.360 nan 0.000 0.451 66 D N 0.374 120.728 120.400 -0.077 0.000 2.144 66 D HA -0.083 4.555 4.640 -0.002 0.000 0.200 66 D C 2.227 178.495 176.300 -0.054 0.000 0.978 66 D CA 0.553 54.541 54.000 -0.019 0.000 0.833 66 D CB -0.248 40.610 40.800 0.096 0.000 0.961 66 D HN 0.222 nan 8.370 nan 0.000 0.470 67 I N 0.802 121.239 120.570 -0.222 0.000 2.202 67 I HA -0.300 3.868 4.170 -0.002 0.000 0.242 67 I C 2.678 178.736 176.117 -0.099 0.000 1.091 67 I CA 1.082 62.270 61.300 -0.187 0.000 1.368 67 I CB -0.194 37.627 38.000 -0.298 0.000 1.058 67 I HN -0.055 nan 8.210 nan 0.000 0.410 68 Q N 0.846 120.586 119.800 -0.100 0.000 2.084 68 Q HA -0.301 4.037 4.340 -0.002 0.000 0.202 68 Q C 2.152 178.105 176.000 -0.078 0.000 0.978 68 Q CA 1.849 57.603 55.803 -0.082 0.000 0.844 68 Q CB -0.174 28.526 28.738 -0.065 0.000 0.898 68 Q HN 0.329 nan 8.270 nan 0.000 0.426 69 Q N 0.724 120.493 119.800 -0.052 0.000 2.050 69 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 69 Q C 1.813 177.791 176.000 -0.037 0.000 0.980 69 Q CA 2.213 57.997 55.803 -0.033 0.000 0.840 69 Q CB -0.233 28.504 28.738 -0.000 0.000 0.898 69 Q HN 0.635 nan 8.270 nan 0.000 0.424 70 E N -0.599 119.595 120.200 -0.010 0.000 2.077 70 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 70 E C 1.828 178.353 176.600 -0.125 0.000 0.989 70 E CA 1.379 57.786 56.400 0.011 0.000 0.800 70 E CB -0.167 29.592 29.700 0.097 0.000 0.746 70 E HN 0.503 nan 8.360 nan 0.000 0.452 71 I N 0.419 120.871 120.570 -0.198 0.000 2.439 71 I HA -0.197 3.972 4.170 -0.002 0.000 0.251 71 I C 2.312 178.187 176.117 -0.404 0.000 1.139 71 I CA 0.991 62.028 61.300 -0.437 0.000 1.438 71 I CB -0.254 37.463 38.000 -0.472 0.000 1.085 71 I HN 0.122 nan 8.210 nan 0.000 0.427 72 T N 0.616 115.034 114.554 -0.227 0.000 2.746 72 T HA -0.114 4.235 4.350 -0.002 0.000 0.267 72 T C 2.051 176.654 174.700 -0.162 0.000 1.039 72 T CA 1.248 63.249 62.100 -0.165 0.000 1.142 72 T CB -0.230 68.580 68.868 -0.096 0.000 0.866 72 T HN 0.101 nan 8.240 nan 0.000 0.444 73 V N 1.567 121.383 119.914 -0.163 0.000 2.307 73 V HA -0.081 4.038 4.120 -0.002 0.000 0.245 73 V C 2.521 178.436 176.094 -0.299 0.000 1.045 73 V CA 1.349 63.540 62.300 -0.182 0.000 1.024 73 V CB -0.665 31.075 31.823 -0.138 0.000 0.651 73 V HN 0.438 nan 8.190 nan 0.000 0.449 74 L N 0.965 121.950 121.223 -0.397 0.000 2.127 74 L HA -0.163 4.175 4.340 -0.002 0.000 0.211 74 L C 2.618 179.370 176.870 -0.197 0.000 1.089 74 L CA 1.946 56.552 54.840 -0.390 0.000 0.757 74 L CB -0.680 41.177 42.059 -0.336 0.000 0.899 74 L HN 0.603 nan 8.230 nan 0.000 0.434 75 S N -1.297 114.292 115.700 -0.184 0.000 2.481 75 S HA -0.165 4.304 4.470 -0.002 0.000 0.231 75 S C 1.582 176.182 174.600 -0.000 0.000 0.996 75 S CA 0.477 58.677 58.200 0.000 0.000 0.942 75 S CB -0.124 63.085 63.200 0.015 0.000 0.768 75 S HN 0.527 nan 8.310 nan 0.000 0.520 76 Q N -0.211 119.564 119.800 -0.042 0.000 2.319 76 Q HA 0.286 4.625 4.340 -0.002 0.000 0.202 76 Q C -0.325 175.703 176.000 0.047 0.000 0.896 76 Q CA -0.202 55.601 55.803 0.000 0.000 0.942 76 Q CB 0.306 29.037 28.738 -0.013 0.000 1.083 76 Q HN 0.510 nan 8.270 nan 0.000 0.510 77 C N 1.230 120.548 119.300 0.029 0.000 2.341 77 C HA 0.423 4.882 4.460 -0.002 0.000 0.338 77 C C -0.085 174.935 174.990 0.049 0.000 1.257 77 C CA -0.893 58.206 59.018 0.134 0.000 1.883 77 C CB 0.784 28.554 27.740 0.050 0.000 2.334 77 C HN 0.288 nan 8.230 nan 0.000 0.524 78 D N 1.585 122.023 120.400 0.062 0.000 2.346 78 D HA 0.458 5.097 4.640 -0.002 0.000 0.255 78 D C -0.837 175.280 176.300 -0.306 0.000 1.276 78 D CA 0.344 54.301 54.000 -0.072 0.000 0.941 78 D CB 0.848 41.663 40.800 0.026 0.000 1.199 78 D HN 0.566 nan 8.370 nan 0.000 0.537 79 S N 3.251 118.688 115.700 -0.438 0.000 2.535 79 S HA 0.492 4.960 4.470 -0.002 0.000 0.272 79 S C -2.416 171.934 174.600 -0.416 0.000 1.149 79 S CA -1.073 56.778 58.200 -0.582 0.000 0.888 79 S CB 1.903 64.352 63.200 -1.252 0.000 1.110 79 S HN 0.196 nan 8.310 nan 0.000 0.463 80 P HA 0.075 nan 4.420 nan 0.000 0.242 80 P C 0.220 177.162 177.300 -0.597 0.000 1.197 80 P CA 0.490 63.295 63.100 -0.492 0.000 0.765 80 P CB -0.203 31.181 31.700 -0.526 0.000 0.936 81 Y N -0.726 119.507 120.300 -0.113 0.000 2.482 81 Y HA 0.145 4.693 4.550 -0.002 0.000 0.270 81 Y C 1.225 177.119 175.900 -0.010 0.000 1.152 81 Y CA -0.169 57.900 58.100 -0.051 0.000 1.292 81 Y CB 0.119 38.560 38.460 -0.032 0.000 1.070 81 Y HN -0.277 nan 8.280 nan 0.000 0.528 82 V N 0.967 120.885 119.914 0.008 0.000 2.487 82 V HA 0.214 4.333 4.120 -0.002 0.000 0.298 82 V C 0.088 176.185 176.094 0.006 0.000 1.028 82 V CA -1.464 60.885 62.300 0.082 0.000 0.860 82 V CB 1.455 33.309 31.823 0.052 0.000 0.991 82 V HN 0.298 nan 8.190 nan 0.000 0.427 83 T N 2.610 117.207 114.554 0.072 0.000 2.849 83 T HA 0.066 4.415 4.350 -0.002 0.000 0.289 83 T C 0.028 174.694 174.700 -0.056 0.000 1.010 83 T CA -0.048 62.063 62.100 0.019 0.000 1.161 83 T CB -0.098 68.815 68.868 0.075 0.000 0.989 83 T HN 0.594 nan 8.240 nan 0.000 0.523 84 K N 2.580 122.906 120.400 -0.124 0.000 2.237 84 K HA 0.210 4.528 4.320 -0.002 0.000 0.270 84 K C -0.579 175.810 176.600 -0.352 0.000 1.015 84 K CA -0.515 55.612 56.287 -0.266 0.000 0.949 84 K CB 0.695 32.972 32.500 -0.371 0.000 0.976 84 K HN 0.797 nan 8.250 nan 0.000 0.472 85 Y N 1.619 121.647 120.300 -0.453 0.000 2.341 85 Y HA 0.159 4.708 4.550 -0.002 0.000 0.338 85 Y C -0.465 175.229 175.900 -0.342 0.000 0.965 85 Y CA -0.485 57.416 58.100 -0.332 0.000 1.108 85 Y CB 0.765 39.131 38.460 -0.156 0.000 1.180 85 Y HN 0.586 nan 8.280 nan 0.000 0.458 86 Y N 4.139 124.137 120.300 -0.502 0.000 2.467 86 Y HA 0.499 5.047 4.550 -0.002 0.000 0.250 86 Y C 1.071 176.664 175.900 -0.513 0.000 1.155 86 Y CA 0.102 57.971 58.100 -0.385 0.000 1.249 86 Y CB 1.037 39.453 38.460 -0.074 0.000 1.146 86 Y HN 0.894 nan 8.280 nan 0.000 0.524 87 G N -0.274 107.906 108.800 -1.035 0.000 2.355 87 G HA2 0.129 4.088 3.960 -0.002 0.000 0.619 87 G HA3 0.129 4.088 3.960 -0.002 0.000 0.619 87 G C -1.277 173.535 174.900 -0.145 0.000 1.337 87 G CA -0.946 43.821 45.100 -0.555 0.000 0.993 87 G HN -0.078 nan 8.290 nan 0.000 0.599 88 S N -0.708 114.956 115.700 -0.060 0.000 2.568 88 S HA 0.878 5.347 4.470 -0.002 0.000 0.293 88 S C -1.371 173.073 174.600 -0.259 0.000 1.089 88 S CA -0.516 57.735 58.200 0.084 0.000 0.945 88 S CB 1.650 64.957 63.200 0.177 0.000 1.077 88 S HN 0.607 nan 8.310 nan 0.000 0.485 89 Y N 0.711 121.069 120.300 0.097 0.000 2.545 89 Y HA 0.673 5.222 4.550 -0.002 0.000 0.348 89 Y C -0.769 175.142 175.900 0.018 0.000 1.002 89 Y CA -1.132 56.978 58.100 0.018 0.000 1.039 89 Y CB 1.273 39.688 38.460 -0.075 0.000 1.271 89 Y HN 0.420 nan 8.280 nan 0.000 0.467 90 L N 3.127 124.410 121.223 0.101 0.000 2.341 90 L HA 0.634 4.972 4.340 -0.002 0.000 0.278 90 L C -1.186 175.695 176.870 0.019 0.000 1.005 90 L CA -1.107 53.780 54.840 0.079 0.000 0.818 90 L CB 1.333 43.422 42.059 0.050 0.000 1.259 90 L HN 0.615 nan 8.230 nan 0.000 0.418 91 K N 4.185 124.616 120.400 0.051 0.000 2.656 91 K HA 0.507 4.826 4.320 -0.002 0.000 0.241 91 K C -0.187 176.461 176.600 0.079 0.000 0.967 91 K CA -0.192 56.103 56.287 0.015 0.000 0.946 91 K CB 0.385 32.853 32.500 -0.053 0.000 1.164 91 K HN 0.729 nan 8.250 nan 0.000 0.459 92 D N 0.777 121.207 120.400 0.049 0.000 4.134 92 D HA -0.281 4.358 4.640 -0.002 0.000 0.141 92 D C 0.468 176.808 176.300 0.066 0.000 0.779 92 D CA 2.810 56.841 54.000 0.052 0.000 1.126 92 D CB -1.099 39.735 40.800 0.056 0.000 0.523 92 D HN 0.629 nan 8.370 nan 0.000 0.513 93 T N -1.688 112.913 114.554 0.078 0.000 3.145 93 T HA 0.222 4.570 4.350 -0.002 0.000 0.255 93 T C 0.445 175.209 174.700 0.106 0.000 1.039 93 T CA -0.171 61.975 62.100 0.077 0.000 0.928 93 T CB 0.435 69.340 68.868 0.061 0.000 1.029 93 T HN 0.053 nan 8.240 nan 0.000 0.554 94 K N 1.843 122.338 120.400 0.159 0.000 2.213 94 K HA 0.465 4.784 4.320 -0.002 0.000 0.270 94 K C -0.921 175.866 176.600 0.312 0.000 1.002 94 K CA -0.894 55.529 56.287 0.226 0.000 0.868 94 K CB 2.255 34.944 32.500 0.315 0.000 1.093 94 K HN 0.194 nan 8.250 nan 0.000 0.454 95 L N 3.599 124.973 121.223 0.252 0.000 2.265 95 L HA 0.366 4.705 4.340 -0.002 0.000 0.288 95 L C -1.398 175.694 176.870 0.370 0.000 1.058 95 L CA -0.196 54.808 54.840 0.273 0.000 0.809 95 L CB 0.341 42.491 42.059 0.151 0.000 1.179 95 L HN 0.402 nan 8.230 nan 0.000 0.429 96 W N 6.816 128.170 121.300 0.090 0.000 2.314 96 W HA 0.528 5.187 4.660 -0.002 0.000 0.310 96 W C -0.521 176.062 176.519 0.106 0.000 1.075 96 W CA -0.643 56.739 57.345 0.061 0.000 1.253 96 W CB 0.772 30.234 29.460 0.003 0.000 1.238 96 W HN 0.302 nan 8.180 nan 0.000 0.440 97 I N 6.037 126.768 120.570 0.268 0.000 2.321 97 I HA 0.238 4.406 4.170 -0.002 0.000 0.291 97 I C -0.232 176.004 176.117 0.199 0.000 0.998 97 I CA -0.799 60.664 61.300 0.272 0.000 1.227 97 I CB 0.669 38.821 38.000 0.253 0.000 1.368 97 I HN 0.037 nan 8.210 nan 0.000 0.466 98 I N 7.496 128.171 120.570 0.175 0.000 2.315 98 I HA 0.460 4.629 4.170 -0.002 0.000 0.291 98 I C 0.043 176.273 176.117 0.188 0.000 1.006 98 I CA -0.197 61.167 61.300 0.108 0.000 1.265 98 I CB 0.721 38.759 38.000 0.063 0.000 1.387 98 I HN 0.604 nan 8.210 nan 0.000 0.475 99 M N 3.408 123.145 119.600 0.228 0.000 2.704 99 M HA 0.391 4.869 4.480 -0.002 0.000 0.284 99 M C -0.001 176.467 176.300 0.280 0.000 1.275 99 M CA -0.852 54.544 55.300 0.160 0.000 0.811 99 M CB 2.256 34.939 32.600 0.139 0.000 1.741 99 M HN 0.438 nan 8.290 nan 0.000 0.458 100 E N 1.106 121.389 120.200 0.139 0.000 2.415 100 E HA -0.023 4.326 4.350 -0.002 0.000 0.263 100 E C -1.659 175.077 176.600 0.225 0.000 0.995 100 E CA -0.012 56.542 56.400 0.256 0.000 0.915 100 E CB 0.604 30.351 29.700 0.078 0.000 0.951 100 E HN 0.475 nan 8.360 nan 0.000 0.449 101 Y N 5.283 125.664 120.300 0.136 0.000 2.335 101 Y HA 0.300 4.849 4.550 -0.002 0.000 0.331 101 Y C -0.965 174.965 175.900 0.050 0.000 1.094 101 Y CA -0.433 57.718 58.100 0.086 0.000 1.253 101 Y CB 0.519 39.026 38.460 0.079 0.000 1.203 101 Y HN 0.468 nan 8.280 nan 0.000 0.508 102 L N 6.751 127.570 121.223 -0.675 0.000 2.401 102 L HA 0.351 4.689 4.340 -0.002 0.000 0.263 102 L C 0.956 177.366 176.870 -0.766 0.000 1.004 102 L CA -0.375 54.150 54.840 -0.525 0.000 0.881 102 L CB 1.517 43.436 42.059 -0.233 0.000 1.219 102 L HN 1.004 nan 8.230 nan 0.000 0.441 103 G N 1.067 109.380 108.800 -0.812 0.000 2.920 103 G HA2 -0.008 3.950 3.960 -0.002 0.000 0.208 103 G HA3 -0.008 3.950 3.960 -0.002 0.000 0.208 103 G C 1.193 176.019 174.900 -0.123 0.000 1.159 103 G CA 0.593 45.416 45.100 -0.461 0.000 0.784 103 G HN 0.743 nan 8.290 nan 0.000 0.535 104 G N -0.391 108.336 108.800 -0.122 0.000 2.712 104 G HA2 0.431 4.390 3.960 -0.002 0.000 0.212 104 G HA3 0.431 4.390 3.960 -0.002 0.000 0.212 104 G C 0.934 175.808 174.900 -0.044 0.000 1.142 104 G CA 0.589 45.668 45.100 -0.036 0.000 0.789 104 G HN 1.236 nan 8.290 nan 0.000 0.535 105 G N -0.594 108.149 108.800 -0.095 0.000 2.655 105 G HA2 0.218 4.176 3.960 -0.002 0.000 0.680 105 G HA3 0.218 4.176 3.960 -0.002 0.000 0.680 105 G C 0.075 174.866 174.900 -0.182 0.000 1.302 105 G CA -0.030 44.979 45.100 -0.152 0.000 0.872 105 G HN 1.334 nan 8.290 nan 0.000 0.540 106 S N -0.262 115.309 115.700 -0.215 0.000 2.652 106 S HA 0.732 5.201 4.470 -0.002 0.000 0.270 106 S C 1.794 176.271 174.600 -0.206 0.000 1.243 106 S CA 0.576 58.666 58.200 -0.184 0.000 0.999 106 S CB 1.661 64.760 63.200 -0.168 0.000 0.973 106 S HN 2.370 nan 8.310 nan 0.000 0.544 107 A N 0.939 123.663 122.820 -0.160 0.000 1.978 107 A HA -0.038 4.281 4.320 -0.002 0.000 0.220 107 A C 1.985 179.470 177.584 -0.165 0.000 1.170 107 A CA 1.500 53.450 52.037 -0.146 0.000 0.636 107 A CB -0.984 17.949 19.000 -0.111 0.000 0.810 107 A HN 0.926 nan 8.150 nan 0.000 0.448 108 L N -0.050 121.074 121.223 -0.165 0.000 2.093 108 L HA -0.143 4.196 4.340 -0.002 0.000 0.208 108 L C 1.567 178.308 176.870 -0.215 0.000 1.085 108 L CA 2.289 57.038 54.840 -0.151 0.000 0.755 108 L CB -0.524 41.462 42.059 -0.122 0.000 0.904 108 L HN 0.321 nan 8.230 nan 0.000 0.435 109 D N -0.377 119.839 120.400 -0.308 0.000 2.117 109 D HA -0.161 4.477 4.640 -0.002 0.000 0.197 109 D C 2.208 178.134 176.300 -0.622 0.000 0.987 109 D CA 1.469 55.148 54.000 -0.536 0.000 0.829 109 D CB -0.181 40.105 40.800 -0.856 0.000 0.961 109 D HN 0.382 nan 8.370 nan 0.000 0.460 110 L N 0.270 121.226 121.223 -0.444 0.000 2.456 110 L HA -0.059 4.279 4.340 -0.002 0.000 0.224 110 L C 2.151 178.907 176.870 -0.191 0.000 1.148 110 L CA 0.262 54.940 54.840 -0.270 0.000 0.825 110 L CB -0.181 41.778 42.059 -0.168 0.000 0.937 110 L HN 0.006 nan 8.230 nan 0.000 0.450 111 L N -1.194 119.902 121.223 -0.211 0.000 2.477 111 L HA -0.005 4.334 4.340 -0.002 0.000 0.220 111 L C 2.450 179.169 176.870 -0.252 0.000 1.106 111 L CA 0.053 54.785 54.840 -0.179 0.000 0.851 111 L CB -0.219 41.757 42.059 -0.139 0.000 0.994 111 L HN 0.156 nan 8.230 nan 0.000 0.462 112 E N 0.724 120.710 120.200 -0.357 0.000 2.070 112 E HA -0.214 4.135 4.350 -0.002 0.000 0.197 112 E C -0.215 175.859 176.600 -0.877 0.000 1.004 112 E CA 1.677 57.708 56.400 -0.616 0.000 0.805 112 E CB -1.205 27.995 29.700 -0.832 0.000 0.744 112 E HN 0.423 nan 8.360 nan 0.000 0.451 113 P HA -0.014 nan 4.420 nan 0.000 0.216 113 P C 0.480 177.629 177.300 -0.252 0.000 1.153 113 P CA 1.537 64.268 63.100 -0.615 0.000 0.844 113 P CB 0.207 31.749 31.700 -0.264 0.000 0.787 114 G N -2.685 106.008 108.800 -0.178 0.000 2.341 114 G HA2 0.378 4.336 3.960 -0.002 0.000 0.299 114 G HA3 0.378 4.336 3.960 -0.002 0.000 0.299 114 G C -3.242 171.615 174.900 -0.072 0.000 1.274 114 G CA -0.709 44.336 45.100 -0.091 0.000 0.853 114 G HN -0.271 nan 8.290 nan 0.000 0.493 115 P HA 0.559 nan 4.420 nan 0.000 0.276 115 P C -0.302 176.991 177.300 -0.011 0.000 1.252 115 P CA -0.488 62.601 63.100 -0.019 0.000 0.802 115 P CB 0.711 32.415 31.700 0.007 0.000 1.035 116 L N 0.835 122.058 121.223 0.000 0.000 2.387 116 L HA 0.444 4.782 4.340 -0.002 0.000 0.266 116 L C 0.676 177.566 176.870 0.034 0.000 1.059 116 L CA -0.896 53.948 54.840 0.006 0.000 0.801 116 L CB 0.613 42.668 42.059 -0.006 0.000 1.223 116 L HN 0.434 nan 8.230 nan 0.000 0.456 117 D N -0.861 119.557 120.400 0.031 0.000 2.388 117 D HA 0.090 4.728 4.640 -0.002 0.000 0.254 117 D C 0.437 176.777 176.300 0.068 0.000 1.111 117 D CA -0.586 53.440 54.000 0.044 0.000 0.993 117 D CB 0.829 41.641 40.800 0.020 0.000 1.118 117 D HN 0.505 nan 8.370 nan 0.000 0.502 118 E N -0.547 119.715 120.200 0.104 0.000 2.204 118 E HA -0.124 4.225 4.350 -0.002 0.000 0.195 118 E C 1.452 178.093 176.600 0.068 0.000 0.990 118 E CA 1.164 57.674 56.400 0.185 0.000 0.821 118 E CB -0.095 29.771 29.700 0.277 0.000 0.750 118 E HN 0.529 nan 8.360 nan 0.000 0.477 119 T N 1.252 115.795 114.554 -0.018 0.000 2.737 119 T HA -0.162 4.187 4.350 -0.002 0.000 0.265 119 T C 1.849 176.498 174.700 -0.084 0.000 1.038 119 T CA 1.139 63.177 62.100 -0.104 0.000 1.144 119 T CB -0.085 68.712 68.868 -0.117 0.000 0.866 119 T HN 0.206 nan 8.240 nan 0.000 0.434 120 Q N 0.241 120.021 119.800 -0.032 0.000 2.046 120 Q HA 0.018 4.356 4.340 -0.002 0.000 0.200 120 Q C 2.373 178.360 176.000 -0.021 0.000 0.975 120 Q CA 1.168 56.959 55.803 -0.020 0.000 0.836 120 Q CB -0.354 28.383 28.738 -0.002 0.000 0.896 120 Q HN 0.491 nan 8.270 nan 0.000 0.428 121 I N 0.917 121.493 120.570 0.010 0.000 2.127 121 I HA -0.334 3.834 4.170 -0.002 0.000 0.241 121 I C 2.481 178.606 176.117 0.014 0.000 1.075 121 I CA 1.169 62.483 61.300 0.024 0.000 1.334 121 I CB -0.487 37.562 38.000 0.081 0.000 1.040 121 I HN 0.195 nan 8.210 nan 0.000 0.405 122 A N 0.167 122.969 122.820 -0.030 0.000 1.908 122 A HA -0.228 4.091 4.320 -0.002 0.000 0.218 122 A C 2.374 179.842 177.584 -0.193 0.000 1.181 122 A CA 2.576 54.446 52.037 -0.279 0.000 0.627 122 A CB -1.130 17.450 19.000 -0.700 0.000 0.818 122 A HN 0.424 nan 8.150 nan 0.000 0.445 123 T N 0.257 114.729 114.554 -0.137 0.000 2.708 123 T HA -0.095 4.253 4.350 -0.002 0.000 0.266 123 T C 1.815 176.483 174.700 -0.054 0.000 1.037 123 T CA 1.562 63.611 62.100 -0.085 0.000 1.146 123 T CB -0.414 68.424 68.868 -0.050 0.000 0.865 123 T HN 0.428 nan 8.240 nan 0.000 0.435 124 I N 0.757 121.299 120.570 -0.047 0.000 2.179 124 I HA -0.150 4.019 4.170 -0.002 0.000 0.242 124 I C 2.293 178.381 176.117 -0.049 0.000 1.088 124 I CA 1.248 62.524 61.300 -0.040 0.000 1.357 124 I CB -0.424 37.549 38.000 -0.044 0.000 1.051 124 I HN 0.179 nan 8.210 nan 0.000 0.409 125 L N 0.134 121.318 121.223 -0.066 0.000 2.079 125 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 125 L C 2.777 179.626 176.870 -0.037 0.000 1.081 125 L CA 1.289 56.093 54.840 -0.061 0.000 0.752 125 L CB -0.592 41.378 42.059 -0.148 0.000 0.896 125 L HN 0.241 nan 8.230 nan 0.000 0.433 126 R N 0.134 120.597 120.500 -0.061 0.000 2.073 126 R HA -0.167 4.172 4.340 -0.002 0.000 0.234 126 R C 2.159 178.417 176.300 -0.071 0.000 1.134 126 R CA 1.422 57.492 56.100 -0.050 0.000 0.952 126 R CB -0.008 30.253 30.300 -0.065 0.000 0.850 126 R HN 0.311 nan 8.270 nan 0.000 0.433 127 E N 0.535 120.702 120.200 -0.056 0.000 2.150 127 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 127 E C 2.059 178.608 176.600 -0.085 0.000 0.985 127 E CA 0.993 57.358 56.400 -0.058 0.000 0.814 127 E CB -0.138 29.586 29.700 0.040 0.000 0.752 127 E HN 0.494 nan 8.360 nan 0.000 0.466 128 I N 0.766 121.303 120.570 -0.056 0.000 2.315 128 I HA -0.229 3.940 4.170 -0.002 0.000 0.248 128 I C 2.419 178.488 176.117 -0.081 0.000 1.117 128 I CA 0.710 61.974 61.300 -0.060 0.000 1.404 128 I CB -0.199 37.767 38.000 -0.056 0.000 1.071 128 I HN 0.028 nan 8.210 nan 0.000 0.419 129 L N 0.458 121.643 121.223 -0.065 0.000 2.141 129 L HA -0.201 4.138 4.340 -0.002 0.000 0.209 129 L C 2.491 179.276 176.870 -0.143 0.000 1.094 129 L CA 1.417 56.226 54.840 -0.051 0.000 0.763 129 L CB -0.385 41.686 42.059 0.020 0.000 0.908 129 L HN 0.194 nan 8.230 nan 0.000 0.437 130 K N -0.348 119.881 120.400 -0.285 0.000 2.057 130 K HA -0.079 4.239 4.320 -0.002 0.000 0.206 130 K C 2.133 178.492 176.600 -0.401 0.000 1.050 130 K CA 1.167 57.128 56.287 -0.544 0.000 0.935 130 K CB -0.417 31.344 32.500 -1.231 0.000 0.715 130 K HN 0.350 nan 8.250 nan 0.000 0.439 131 G N 1.445 110.106 108.800 -0.231 0.000 2.421 131 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.216 131 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.216 131 G C 1.479 176.413 174.900 0.056 0.000 1.171 131 G CA 0.599 45.750 45.100 0.084 0.000 0.775 131 G HN 0.083 nan 8.290 nan 0.000 0.543 132 L N 0.342 121.501 121.223 -0.107 0.000 2.083 132 L HA -0.063 4.275 4.340 -0.002 0.000 0.209 132 L C 2.538 179.149 176.870 -0.430 0.000 1.083 132 L CA 1.459 56.086 54.840 -0.356 0.000 0.752 132 L CB -0.379 41.447 42.059 -0.387 0.000 0.899 132 L HN 0.225 nan 8.230 nan 0.000 0.433 133 D N -0.680 119.625 120.400 -0.160 0.000 2.117 133 D HA -0.282 4.357 4.640 -0.002 0.000 0.197 133 D C 2.066 178.392 176.300 0.043 0.000 0.987 133 D CA 1.242 55.223 54.000 -0.032 0.000 0.829 133 D CB -0.069 40.730 40.800 -0.000 0.000 0.961 133 D HN 0.325 nan 8.370 nan 0.000 0.460 134 Y N 0.779 121.078 120.300 -0.001 0.000 2.114 134 Y HA -0.118 4.430 4.550 -0.002 0.000 0.284 134 Y C 2.002 177.954 175.900 0.086 0.000 1.143 134 Y CA 1.589 59.735 58.100 0.076 0.000 1.135 134 Y CB -0.481 38.065 38.460 0.144 0.000 0.980 134 Y HN 0.006 nan 8.280 nan 0.000 0.499 135 L N -0.482 120.781 121.223 0.067 0.000 2.042 135 L HA -0.293 4.046 4.340 -0.002 0.000 0.210 135 L C 2.464 179.368 176.870 0.056 0.000 1.076 135 L CA 1.979 56.837 54.840 0.030 0.000 0.749 135 L CB -0.845 41.355 42.059 0.235 0.000 0.893 135 L HN 0.411 nan 8.230 nan 0.000 0.432 136 H N -1.064 118.012 119.070 0.010 0.000 2.389 136 H HA -0.131 4.423 4.556 -0.002 0.000 0.299 136 H C 2.575 177.876 175.328 -0.044 0.000 1.081 136 H CA 1.096 57.146 56.048 0.003 0.000 1.345 136 H CB 0.096 29.878 29.762 0.033 0.000 1.393 136 H HN 0.426 nan 8.280 nan 0.000 0.520 137 S N 0.868 116.590 115.700 0.038 0.000 2.399 137 S HA -0.128 4.341 4.470 -0.002 0.000 0.231 137 S C 1.586 176.128 174.600 -0.097 0.000 1.022 137 S CA 0.978 59.160 58.200 -0.030 0.000 0.983 137 S CB 0.052 63.223 63.200 -0.047 0.000 0.803 137 S HN 0.348 nan 8.310 nan 0.000 0.480 138 E N 1.064 121.143 120.200 -0.202 0.000 2.445 138 E HA 0.116 4.465 4.350 -0.002 0.000 0.189 138 E C -0.138 176.416 176.600 -0.076 0.000 1.069 138 E CA -0.034 56.249 56.400 -0.194 0.000 0.871 138 E CB -0.033 29.448 29.700 -0.365 0.000 0.991 138 E HN 0.345 nan 8.360 nan 0.000 0.481 139 K N 0.385 120.770 120.400 -0.026 0.000 3.069 139 K HA -0.189 4.130 4.320 -0.002 0.000 0.267 139 K C -0.192 176.425 176.600 0.029 0.000 1.082 139 K CA 0.846 57.134 56.287 0.002 0.000 0.782 139 K CB -1.752 30.740 32.500 -0.013 0.000 1.230 139 K HN 0.260 nan 8.250 nan 0.000 0.488 140 K N -0.029 120.415 120.400 0.073 0.000 2.208 140 K HA 0.627 4.946 4.320 -0.002 0.000 0.247 140 K C 0.334 177.067 176.600 0.222 0.000 0.953 140 K CA -0.848 55.513 56.287 0.123 0.000 0.837 140 K CB 1.414 33.994 32.500 0.133 0.000 1.131 140 K HN -0.018 nan 8.250 nan 0.000 0.431 141 I N 1.698 122.391 120.570 0.204 0.000 2.465 141 I HA 0.113 4.282 4.170 -0.002 0.000 0.291 141 I C 1.309 177.562 176.117 0.228 0.000 1.014 141 I CA -0.637 60.811 61.300 0.246 0.000 1.093 141 I CB 1.668 39.780 38.000 0.186 0.000 1.267 141 I HN 0.764 nan 8.210 nan 0.000 0.431 142 H N 6.404 125.572 119.070 0.163 0.000 2.299 142 H HA -0.027 4.528 4.556 -0.002 0.000 0.302 142 H C 1.047 176.360 175.328 -0.026 0.000 1.078 142 H CA 2.195 58.237 56.048 -0.009 0.000 1.323 142 H CB 0.444 30.116 29.762 -0.149 0.000 1.381 142 H HN 0.648 nan 8.280 nan 0.000 0.498 143 R N -0.950 119.634 120.500 0.140 0.000 3.749 143 R HA -0.178 4.161 4.340 -0.002 0.000 0.476 143 R C -0.421 175.922 176.300 0.072 0.000 0.814 143 R CA 1.305 57.450 56.100 0.075 0.000 1.494 143 R CB -1.371 28.950 30.300 0.036 0.000 2.164 143 R HN 0.331 nan 8.270 nan 0.000 0.473 144 D N 0.187 120.734 120.400 0.245 0.000 2.997 144 D HA 0.207 4.845 4.640 -0.002 0.000 0.362 144 D C -0.661 175.642 176.300 0.005 0.000 1.298 144 D CA -0.270 53.794 54.000 0.106 0.000 0.756 144 D CB 0.335 41.137 40.800 0.004 0.000 1.216 144 D HN 0.039 nan 8.370 nan 0.000 0.496 145 I N 2.536 123.049 120.570 -0.095 0.000 2.471 145 I HA 0.222 4.391 4.170 -0.002 0.000 0.286 145 I C 0.600 176.510 176.117 -0.345 0.000 1.079 145 I CA 0.295 61.392 61.300 -0.339 0.000 1.398 145 I CB 0.145 38.025 38.000 -0.201 0.000 1.403 145 I HN 0.248 nan 8.210 nan 0.000 0.530 146 K N 3.968 124.087 120.400 -0.469 0.000 2.625 146 K HA 0.520 4.839 4.320 -0.002 0.000 0.284 146 K C -0.141 176.229 176.600 -0.384 0.000 0.984 146 K CA -0.643 55.244 56.287 -0.666 0.000 0.865 146 K CB 0.915 32.476 32.500 -1.566 0.000 1.468 146 K HN 0.246 nan 8.250 nan 0.000 0.407 147 A N 1.037 123.728 122.820 -0.215 0.000 2.024 147 A HA -0.102 4.216 4.320 -0.002 0.000 0.220 147 A C 2.086 179.556 177.584 -0.190 0.000 1.164 147 A CA 2.210 54.157 52.037 -0.150 0.000 0.643 147 A CB -0.865 18.097 19.000 -0.064 0.000 0.806 147 A HN 0.836 nan 8.150 nan 0.000 0.451 148 A N -0.379 122.294 122.820 -0.245 0.000 2.067 148 A HA -0.075 4.244 4.320 -0.002 0.000 0.219 148 A C 1.518 178.979 177.584 -0.204 0.000 1.158 148 A CA 1.355 53.263 52.037 -0.215 0.000 0.661 148 A CB -0.289 18.568 19.000 -0.238 0.000 0.801 148 A HN 0.485 nan 8.150 nan 0.000 0.452 149 N N -0.434 118.121 118.700 -0.242 0.000 2.235 149 N HA 0.166 4.905 4.740 -0.002 0.000 0.209 149 N C -0.732 174.668 175.510 -0.183 0.000 1.122 149 N CA 0.248 53.178 53.050 -0.201 0.000 0.845 149 N CB 0.978 39.328 38.487 -0.228 0.000 1.004 149 N HN 0.145 nan 8.380 nan 0.000 0.499 150 V N 2.372 122.184 119.914 -0.169 0.000 2.313 150 V HA 0.373 4.492 4.120 -0.002 0.000 0.278 150 V C 0.072 176.103 176.094 -0.104 0.000 1.017 150 V CA -0.601 61.620 62.300 -0.131 0.000 0.823 150 V CB 1.536 33.280 31.823 -0.131 0.000 1.010 150 V HN 0.017 nan 8.190 nan 0.000 0.443 151 L N 5.586 126.764 121.223 -0.075 0.000 2.322 151 L HA 0.618 4.956 4.340 -0.002 0.000 0.279 151 L C -0.699 176.128 176.870 -0.071 0.000 1.036 151 L CA -0.681 54.111 54.840 -0.081 0.000 0.807 151 L CB 1.800 43.816 42.059 -0.071 0.000 1.226 151 L HN 0.393 nan 8.230 nan 0.000 0.433 152 L N 1.395 122.564 121.223 -0.089 0.000 2.334 152 L HA 0.433 4.772 4.340 -0.002 0.000 0.273 152 L C 0.386 177.199 176.870 -0.095 0.000 1.013 152 L CA 0.015 54.814 54.840 -0.069 0.000 0.816 152 L CB 2.075 44.102 42.059 -0.053 0.000 1.278 152 L HN 0.702 nan 8.230 nan 0.000 0.431 153 S N 0.033 115.689 115.700 -0.073 0.000 2.645 153 S HA 0.198 4.666 4.470 -0.002 0.000 0.266 153 S C 0.911 175.464 174.600 -0.079 0.000 1.258 153 S CA -0.054 58.083 58.200 -0.105 0.000 0.990 153 S CB 0.700 63.858 63.200 -0.071 0.000 0.967 153 S HN 0.750 nan 8.310 nan 0.000 0.556 154 E N -0.162 119.969 120.200 -0.115 0.000 2.268 154 E HA -0.187 4.162 4.350 -0.002 0.000 0.195 154 E C 0.660 177.283 176.600 0.039 0.000 0.995 154 E CA 1.103 57.471 56.400 -0.053 0.000 0.836 154 E CB -0.445 29.225 29.700 -0.050 0.000 0.763 154 E HN 0.766 nan 8.360 nan 0.000 0.491 155 H N -0.290 118.790 119.070 0.017 0.000 2.526 155 H HA 0.260 4.815 4.556 -0.002 0.000 0.274 155 H C 1.254 176.586 175.328 0.007 0.000 0.999 155 H CA 0.393 56.447 56.048 0.010 0.000 1.157 155 H CB 1.039 30.806 29.762 0.009 0.000 1.407 155 H HN 0.464 nan 8.280 nan 0.000 0.568 156 G N 0.592 109.457 108.800 0.109 0.000 2.179 156 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.220 156 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.220 156 G C 0.045 174.981 174.900 0.060 0.000 0.990 156 G CA -0.202 44.941 45.100 0.073 0.000 0.646 156 G HN 0.302 nan 8.290 nan 0.000 0.517 157 E N 0.233 120.466 120.200 0.055 0.000 2.360 157 E HA 0.511 4.860 4.350 -0.002 0.000 0.269 157 E C 0.365 176.983 176.600 0.030 0.000 1.022 157 E CA -0.037 56.391 56.400 0.047 0.000 0.887 157 E CB 1.408 31.124 29.700 0.028 0.000 0.990 157 E HN 0.286 nan 8.360 nan 0.000 0.426 158 V N 4.560 124.508 119.914 0.056 0.000 2.398 158 V HA 0.437 4.556 4.120 -0.002 0.000 0.286 158 V C -0.120 176.019 176.094 0.075 0.000 1.026 158 V CA -0.624 61.703 62.300 0.044 0.000 0.868 158 V CB 1.269 33.116 31.823 0.040 0.000 0.982 158 V HN 0.547 nan 8.190 nan 0.000 0.443 159 K N 4.557 124.981 120.400 0.039 0.000 2.477 159 K HA 0.658 4.976 4.320 -0.002 0.000 0.255 159 K C -1.419 175.212 176.600 0.053 0.000 0.952 159 K CA -0.902 55.425 56.287 0.068 0.000 0.826 159 K CB 2.704 35.230 32.500 0.045 0.000 1.331 159 K HN 0.407 nan 8.250 nan 0.000 0.437 160 L N 1.981 123.270 121.223 0.110 0.000 2.331 160 L HA 0.512 4.851 4.340 -0.002 0.000 0.278 160 L C 0.076 177.090 176.870 0.240 0.000 1.106 160 L CA -0.233 54.663 54.840 0.093 0.000 0.824 160 L CB 1.031 43.176 42.059 0.144 0.000 1.142 160 L HN 0.811 nan 8.230 nan 0.000 0.443 161 A N 1.794 124.690 122.820 0.126 0.000 2.530 161 A HA 0.551 4.869 4.320 -0.002 0.000 0.288 161 A C -0.497 177.169 177.584 0.137 0.000 1.172 161 A CA -0.422 51.749 52.037 0.224 0.000 0.733 161 A CB 1.227 20.286 19.000 0.098 0.000 1.320 161 A HN 0.709 nan 8.150 nan 0.000 0.419 162 D N -1.104 119.414 120.400 0.196 0.000 2.812 162 D HA -0.154 4.485 4.640 -0.002 0.000 0.237 162 D C 0.103 176.340 176.300 -0.105 0.000 1.162 162 D CA 0.917 54.970 54.000 0.089 0.000 0.740 162 D CB -1.309 39.489 40.800 -0.004 0.000 1.000 162 D HN 0.436 nan 8.370 nan 0.000 0.416 163 F N 0.387 120.276 119.950 -0.103 0.000 2.074 163 F HA 0.053 4.578 4.527 -0.002 0.000 0.293 163 F C 2.818 178.498 175.800 -0.199 0.000 1.116 163 F CA 1.427 59.229 58.000 -0.330 0.000 1.212 163 F CB -0.673 38.212 39.000 -0.192 0.000 0.998 163 F HN 0.403 nan 8.300 nan 0.000 0.471 164 G N 0.117 108.992 108.800 0.126 0.000 3.122 164 G HA2 -0.435 3.523 3.960 -0.002 0.000 0.231 164 G HA3 -0.435 3.523 3.960 -0.002 0.000 0.231 164 G C 1.106 176.049 174.900 0.071 0.000 1.188 164 G CA 1.590 46.760 45.100 0.116 0.000 0.977 164 G HN 0.785 nan 8.290 nan 0.000 0.589 165 V N -2.485 117.440 119.914 0.017 0.000 3.176 165 V HA 0.826 4.944 4.120 -0.002 0.000 0.332 165 V C 1.006 177.100 176.094 0.000 0.000 1.414 165 V CA 0.263 62.574 62.300 0.018 0.000 1.133 165 V CB -0.026 31.805 31.823 0.013 0.000 1.088 165 V HN 1.561 nan 8.190 nan 0.000 0.473 166 A N 0.903 123.720 122.820 -0.005 0.000 2.511 166 A HA 0.647 4.965 4.320 -0.002 0.000 0.242 166 A C 0.793 178.419 177.584 0.070 0.000 1.069 166 A CA 0.754 52.808 52.037 0.029 0.000 0.763 166 A CB -0.061 19.066 19.000 0.212 0.000 1.001 166 A HN 1.018 nan 8.150 nan 0.000 0.498 167 G N 0.072 108.922 108.800 0.083 0.000 2.434 167 G HA2 0.519 4.477 3.960 -0.002 0.000 0.330 167 G HA3 0.519 4.477 3.960 -0.002 0.000 0.330 167 G C -0.620 174.311 174.900 0.052 0.000 1.155 167 G CA -0.420 44.716 45.100 0.061 0.000 0.917 167 G HN 0.786 nan 8.290 nan 0.000 0.493 168 Q N 0.624 120.434 119.800 0.016 0.000 2.363 168 Q HA 0.417 4.756 4.340 -0.002 0.000 0.265 168 Q C -0.581 175.409 176.000 -0.017 0.000 1.032 168 Q CA -0.371 55.437 55.803 0.007 0.000 0.746 168 Q CB 1.054 29.792 28.738 0.001 0.000 1.237 168 Q HN 0.401 nan 8.270 nan 0.000 0.475 169 L N 4.397 125.609 121.223 -0.018 0.000 2.391 169 L HA 0.272 4.611 4.340 -0.002 0.000 0.249 169 L C 0.401 177.254 176.870 -0.030 0.000 1.308 169 L CA -0.358 54.458 54.840 -0.039 0.000 1.209 169 L CB -0.826 41.208 42.059 -0.041 0.000 1.401 169 L HN 0.666 nan 8.230 nan 0.000 0.416 170 T N -3.868 110.669 114.554 -0.028 0.000 2.833 170 T HA 0.159 4.508 4.350 -0.002 0.000 0.292 170 T C 0.849 175.535 174.700 -0.024 0.000 1.031 170 T CA -0.626 61.461 62.100 -0.023 0.000 0.937 170 T CB 0.888 69.744 68.868 -0.019 0.000 1.256 170 T HN 0.302 nan 8.240 nan 0.000 0.551 171 D N 1.539 121.927 120.400 -0.019 0.000 2.230 171 D HA -0.163 4.475 4.640 -0.002 0.000 0.189 171 D C 2.020 178.308 176.300 -0.020 0.000 1.006 171 D CA 2.451 56.440 54.000 -0.017 0.000 0.853 171 D CB -0.877 39.915 40.800 -0.013 0.000 0.959 171 D HN 0.829 nan 8.370 nan 0.000 0.449 172 T N -2.961 111.580 114.554 -0.021 0.000 3.188 172 T HA 0.177 4.526 4.350 -0.002 0.000 0.250 172 T C 0.331 175.013 174.700 -0.030 0.000 1.077 172 T CA -0.242 61.845 62.100 -0.023 0.000 0.967 172 T CB 0.019 68.876 68.868 -0.020 0.000 1.006 172 T HN 0.072 nan 8.240 nan 0.000 0.552 173 Q N 0.363 120.141 119.800 -0.037 0.000 3.761 173 Q HA 0.322 4.661 4.340 -0.002 0.000 0.206 173 Q C -0.058 175.907 176.000 -0.059 0.000 0.900 173 Q CA -0.359 55.414 55.803 -0.051 0.000 0.737 173 Q CB 0.972 29.678 28.738 -0.054 0.000 1.454 173 Q HN 0.220 nan 8.270 nan 0.000 0.448 174 I N 1.047 121.584 120.570 -0.055 0.000 3.334 174 I HA -0.093 4.075 4.170 -0.002 0.000 0.282 174 I C 0.478 176.549 176.117 -0.078 0.000 1.313 174 I CA 1.337 62.604 61.300 -0.055 0.000 1.396 174 I CB -0.860 37.116 38.000 -0.041 0.000 1.054 174 I HN 0.373 nan 8.210 nan 0.000 0.495 175 K N 0.725 121.059 120.400 -0.109 0.000 2.551 175 K HA 0.503 4.822 4.320 -0.002 0.000 0.269 175 K C -0.831 175.613 176.600 -0.260 0.000 0.949 175 K CA -0.710 55.474 56.287 -0.171 0.000 0.849 175 K CB 2.295 34.714 32.500 -0.134 0.000 1.411 175 K HN -0.256 nan 8.250 nan 0.000 0.432 176 R N 1.054 121.252 120.500 -0.503 0.000 2.856 176 R HA 0.578 4.917 4.340 -0.002 0.000 0.258 176 R C -0.094 175.760 176.300 -0.743 0.000 1.066 176 R CA -0.851 54.873 56.100 -0.626 0.000 1.045 176 R CB 0.686 30.524 30.300 -0.769 0.000 1.178 176 R HN 0.822 nan 8.270 nan 0.000 0.499 180 V N 4.792 124.589 119.914 -0.196 0.000 3.049 180 V HA 1.003 5.122 4.120 -0.002 0.000 0.309 180 V C 0.093 176.059 176.094 -0.213 0.000 1.148 180 V CA 0.080 62.323 62.300 -0.095 0.000 0.990 180 V CB 1.761 33.608 31.823 0.039 0.000 1.039 180 V HN 1.410 nan 8.190 nan 0.000 0.430 181 G N 2.798 111.533 108.800 -0.109 0.000 2.362 181 G HA2 0.087 4.046 3.960 -0.002 0.000 0.517 181 G HA3 0.087 4.046 3.960 -0.002 0.000 0.517 181 G C -0.579 174.296 174.900 -0.042 0.000 1.256 181 G CA -0.223 44.825 45.100 -0.086 0.000 1.027 181 G HN 0.875 nan 8.290 nan 0.000 0.491 182 T N 3.194 117.765 114.554 0.029 0.000 2.758 182 T HA 0.603 4.952 4.350 -0.002 0.000 0.285 182 T C -0.617 174.184 174.700 0.169 0.000 0.981 182 T CA -0.456 61.723 62.100 0.131 0.000 0.965 182 T CB 2.240 71.248 68.868 0.232 0.000 0.927 182 T HN 0.571 nan 8.240 nan 0.000 0.448 183 P HA -0.287 nan 4.420 nan 0.000 0.221 183 P C 1.211 178.419 177.300 -0.153 0.000 1.160 183 P CA 1.877 64.872 63.100 -0.175 0.000 0.933 183 P CB -0.094 31.387 31.700 -0.365 0.000 0.793 184 F N -2.214 117.774 119.950 0.063 0.000 2.250 184 F HA -0.100 4.426 4.527 -0.002 0.000 0.301 184 F C 2.506 178.183 175.800 -0.206 0.000 1.077 184 F CA 0.691 58.575 58.000 -0.194 0.000 1.348 184 F CB -0.859 37.747 39.000 -0.657 0.000 1.040 184 F HN 0.020 nan 8.300 nan 0.000 0.509 185 W N -0.543 120.875 121.300 0.197 0.000 3.220 185 W HA 0.293 4.951 4.660 -0.003 0.000 0.328 185 W C 0.154 176.781 176.519 0.180 0.000 1.205 185 W CA -0.228 57.221 57.345 0.174 0.000 1.773 185 W CB -0.249 29.267 29.460 0.094 0.000 1.086 185 W HN -0.089 nan 8.180 nan 0.000 0.622 186 M N 0.783 120.518 119.600 0.225 0.000 2.185 186 M HA 0.329 4.808 4.480 -0.002 0.000 0.357 186 M C 0.716 176.867 176.300 -0.248 0.000 1.260 186 M CA -0.106 55.179 55.300 -0.026 0.000 1.124 186 M CB 1.051 33.524 32.600 -0.211 0.000 1.600 186 M HN -0.238 nan 8.290 nan 0.000 0.467 187 A N 5.584 128.104 122.820 -0.500 0.000 2.445 187 A HA 0.292 4.610 4.320 -0.002 0.000 0.242 187 A C -1.536 175.541 177.584 -0.845 0.000 1.075 187 A CA -1.240 50.121 52.037 -1.128 0.000 0.777 187 A CB -0.403 18.209 19.000 -0.648 0.000 1.013 187 A HN 0.651 nan 8.150 nan 0.000 0.493 188 P HA -0.233 nan 4.420 nan 0.000 0.216 188 P C 1.120 178.213 177.300 -0.346 0.000 1.153 188 P CA 1.778 64.547 63.100 -0.550 0.000 0.858 188 P CB 0.021 31.401 31.700 -0.533 0.000 0.789 189 E N 0.209 120.206 120.200 -0.339 0.000 2.208 189 E HA -0.069 4.279 4.350 -0.002 0.000 0.193 189 E C 1.930 178.425 176.600 -0.175 0.000 0.988 189 E CA 0.940 57.226 56.400 -0.189 0.000 0.828 189 E CB -1.404 28.224 29.700 -0.120 0.000 0.763 189 E HN 0.099 nan 8.360 nan 0.000 0.478 190 V N 1.700 121.384 119.914 -0.384 0.000 2.379 190 V HA -0.193 3.926 4.120 -0.002 0.000 0.245 190 V C 2.609 178.543 176.094 -0.267 0.000 1.044 190 V CA 1.451 63.452 62.300 -0.499 0.000 1.036 190 V CB -0.436 30.918 31.823 -0.781 0.000 0.664 190 V HN 0.159 nan 8.190 nan 0.000 0.453 191 I N -0.276 120.143 120.570 -0.251 0.000 2.226 191 I HA -0.184 3.984 4.170 -0.002 0.000 0.245 191 I C 2.175 178.383 176.117 0.152 0.000 1.100 191 I CA 1.261 62.559 61.300 -0.004 0.000 1.374 191 I CB -0.287 37.709 38.000 -0.008 0.000 1.057 191 I HN 0.183 nan 8.210 nan 0.000 0.413 192 K N 0.964 121.383 120.400 0.033 0.000 2.525 192 K HA 0.016 4.334 4.320 -0.002 0.000 0.192 192 K C 0.305 176.953 176.600 0.081 0.000 1.029 192 K CA 0.267 56.585 56.287 0.052 0.000 1.029 192 K CB -0.395 32.106 32.500 0.002 0.000 0.814 192 K HN 0.423 nan 8.250 nan 0.000 0.503 193 Q N 0.283 120.156 119.800 0.122 0.000 2.457 193 Q HA -0.164 4.175 4.340 -0.002 0.000 0.283 193 Q C -0.581 175.493 176.000 0.123 0.000 1.234 193 Q CA 0.317 56.218 55.803 0.163 0.000 0.877 193 Q CB -1.915 26.925 28.738 0.170 0.000 1.250 193 Q HN 0.110 nan 8.270 nan 0.000 0.481 194 S N -0.151 115.612 115.700 0.106 0.000 2.624 194 S HA 0.531 4.999 4.470 -0.002 0.000 0.263 194 S C 0.483 175.142 174.600 0.099 0.000 1.287 194 S CA -0.238 58.002 58.200 0.067 0.000 0.990 194 S CB 1.009 64.226 63.200 0.028 0.000 0.950 194 S HN 0.495 nan 8.310 nan 0.000 0.561 195 A N 1.354 124.189 122.820 0.025 0.000 2.491 195 A HA 0.476 4.794 4.320 -0.002 0.000 0.261 195 A C -0.392 177.209 177.584 0.030 0.000 1.101 195 A CA -0.010 52.005 52.037 -0.036 0.000 0.772 195 A CB -0.795 18.174 19.000 -0.052 0.000 1.043 195 A HN 0.736 nan 8.150 nan 0.000 0.501 196 Y N 0.692 120.961 120.300 -0.051 0.000 2.665 196 Y HA 0.836 5.385 4.550 -0.002 0.000 0.336 196 Y C -0.350 175.516 175.900 -0.057 0.000 1.085 196 Y CA -0.972 57.091 58.100 -0.062 0.000 1.096 196 Y CB 1.327 39.742 38.460 -0.074 0.000 1.301 196 Y HN 0.650 nan 8.280 nan 0.000 0.493 197 D N -1.538 119.009 120.400 0.245 0.000 3.703 197 D HA 0.137 4.775 4.640 -0.002 0.000 0.315 197 D C 0.942 177.282 176.300 0.065 0.000 1.464 197 D CA 0.202 54.261 54.000 0.099 0.000 0.982 197 D CB -0.235 40.552 40.800 -0.021 0.000 1.391 197 D HN 0.582 nan 8.370 nan 0.000 0.625 198 S N -0.548 115.078 115.700 -0.124 0.000 2.407 198 S HA -0.240 4.228 4.470 -0.002 0.000 0.235 198 S C 1.464 175.933 174.600 -0.218 0.000 1.036 198 S CA 1.018 58.961 58.200 -0.428 0.000 1.013 198 S CB -0.599 62.079 63.200 -0.869 0.000 0.820 198 S HN 0.377 nan 8.310 nan 0.000 0.476 199 K N 1.856 122.210 120.400 -0.077 0.000 2.280 199 K HA 0.168 4.487 4.320 -0.002 0.000 0.202 199 K C 2.348 178.984 176.600 0.061 0.000 1.047 199 K CA 1.114 57.408 56.287 0.012 0.000 0.942 199 K CB -1.078 31.433 32.500 0.020 0.000 0.739 199 K HN 0.581 nan 8.250 nan 0.000 0.457 200 A N 1.696 124.536 122.820 0.034 0.000 1.969 200 A HA -0.163 4.156 4.320 -0.002 0.000 0.218 200 A C 1.700 179.344 177.584 0.099 0.000 1.169 200 A CA 1.606 53.635 52.037 -0.014 0.000 0.635 200 A CB -0.235 18.637 19.000 -0.214 0.000 0.810 200 A HN 0.150 nan 8.150 nan 0.000 0.445 201 D N -0.021 120.461 120.400 0.137 0.000 2.178 201 D HA -0.094 4.545 4.640 -0.002 0.000 0.202 201 D C 1.803 178.219 176.300 0.193 0.000 0.974 201 D CA 0.769 54.889 54.000 0.200 0.000 0.841 201 D CB -0.137 40.873 40.800 0.351 0.000 0.953 201 D HN 0.345 nan 8.370 nan 0.000 0.478 202 I N 0.223 120.905 120.570 0.187 0.000 2.353 202 I HA -0.188 3.981 4.170 -0.002 0.000 0.248 202 I C 2.346 178.538 176.117 0.125 0.000 1.119 202 I CA 0.595 61.976 61.300 0.135 0.000 1.417 202 I CB -1.114 36.947 38.000 0.101 0.000 1.078 202 I HN 0.272 nan 8.210 nan 0.000 0.421 203 W N 2.330 123.625 121.300 -0.009 0.000 2.355 203 W HA -0.196 4.464 4.660 -0.001 0.000 0.309 203 W C 2.473 178.998 176.519 0.011 0.000 1.206 203 W CA 1.694 59.027 57.345 -0.020 0.000 1.284 203 W CB -0.503 28.935 29.460 -0.038 0.000 1.145 203 W HN 0.070 nan 8.180 nan 0.000 0.502 204 S N 1.537 117.453 115.700 0.359 0.000 2.387 204 S HA -0.256 4.212 4.470 -0.002 0.000 0.230 204 S C 1.760 176.445 174.600 0.142 0.000 1.035 204 S CA 1.712 60.083 58.200 0.285 0.000 1.014 204 S CB -0.834 62.505 63.200 0.232 0.000 0.836 204 S HN 0.315 nan 8.310 nan 0.000 0.466 205 L N 1.977 123.248 121.223 0.080 0.000 2.046 205 L HA 0.024 4.362 4.340 -0.002 0.000 0.208 205 L C 2.247 179.132 176.870 0.025 0.000 1.077 205 L CA 1.983 56.857 54.840 0.056 0.000 0.747 205 L CB -1.253 40.847 42.059 0.069 0.000 0.896 205 L HN 0.284 nan 8.230 nan 0.000 0.432 206 G N 0.145 108.891 108.800 -0.090 0.000 2.446 206 G HA2 -0.240 3.718 3.960 -0.002 0.000 0.217 206 G HA3 -0.240 3.718 3.960 -0.002 0.000 0.217 206 G C 1.521 176.283 174.900 -0.230 0.000 1.168 206 G CA 1.069 46.051 45.100 -0.198 0.000 0.771 206 G HN 0.386 nan 8.290 nan 0.000 0.551 207 I N 1.448 121.860 120.570 -0.264 0.000 2.226 207 I HA -0.117 4.052 4.170 -0.002 0.000 0.245 207 I C 2.840 178.937 176.117 -0.034 0.000 1.100 207 I CA 1.516 62.689 61.300 -0.213 0.000 1.374 207 I CB -1.580 36.320 38.000 -0.167 0.000 1.057 207 I HN 0.116 nan 8.210 nan 0.000 0.413 208 T N 1.339 115.975 114.554 0.136 0.000 2.881 208 T HA -0.061 4.288 4.350 -0.002 0.000 0.270 208 T C 2.043 176.747 174.700 0.008 0.000 1.068 208 T CA 1.279 63.473 62.100 0.156 0.000 1.131 208 T CB -0.169 68.756 68.868 0.095 0.000 0.871 208 T HN 0.457 nan 8.240 nan 0.000 0.479 209 A N 1.213 124.008 122.820 -0.042 0.000 1.898 209 A HA 0.058 4.377 4.320 -0.002 0.000 0.216 209 A C 2.247 179.707 177.584 -0.206 0.000 1.181 209 A CA 0.920 52.886 52.037 -0.118 0.000 0.620 209 A CB -0.655 18.306 19.000 -0.066 0.000 0.819 209 A HN 0.502 nan 8.150 nan 0.000 0.442 210 I N -0.398 120.042 120.570 -0.217 0.000 2.286 210 I HA -0.269 3.899 4.170 -0.002 0.000 0.248 210 I C 2.560 178.542 176.117 -0.224 0.000 1.115 210 I CA 1.804 62.939 61.300 -0.275 0.000 1.392 210 I CB -0.293 37.538 38.000 -0.282 0.000 1.065 210 I HN 0.558 nan 8.210 nan 0.000 0.418 211 E N 1.392 121.506 120.200 -0.142 0.000 2.110 211 E HA -0.217 4.131 4.350 -0.002 0.000 0.193 211 E C 2.297 178.852 176.600 -0.074 0.000 0.988 211 E CA 1.117 57.474 56.400 -0.072 0.000 0.804 211 E CB 0.002 29.757 29.700 0.093 0.000 0.745 211 E HN 0.494 nan 8.360 nan 0.000 0.458 212 L N -0.011 121.158 121.223 -0.090 0.000 2.217 212 L HA -0.028 4.311 4.340 -0.002 0.000 0.211 212 L C 2.473 179.276 176.870 -0.111 0.000 1.107 212 L CA 0.775 55.560 54.840 -0.091 0.000 0.783 212 L CB -0.187 41.819 42.059 -0.088 0.000 0.919 212 L HN 0.188 nan 8.230 nan 0.000 0.442 213 A N -0.546 122.159 122.820 -0.193 0.000 1.943 213 A HA 0.013 4.332 4.320 -0.002 0.000 0.213 213 A C 2.217 179.732 177.584 -0.115 0.000 1.181 213 A CA 0.633 52.519 52.037 -0.252 0.000 0.653 213 A CB 0.022 18.608 19.000 -0.690 0.000 0.833 213 A HN 0.190 nan 8.150 nan 0.000 0.451 214 R N -1.954 118.464 120.500 -0.136 0.000 2.373 214 R HA 0.225 4.564 4.340 -0.002 0.000 0.221 214 R C 1.282 177.541 176.300 -0.068 0.000 0.893 214 R CA 0.867 56.928 56.100 -0.065 0.000 1.049 214 R CB 0.337 30.574 30.300 -0.105 0.000 1.119 214 R HN 0.753 nan 8.270 nan 0.000 0.535 215 G N 1.003 109.756 108.800 -0.080 0.000 2.217 215 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.246 215 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.246 215 G C 0.009 174.865 174.900 -0.074 0.000 0.990 215 G CA 0.133 45.190 45.100 -0.071 0.000 0.627 215 G HN 0.279 nan 8.290 nan 0.000 0.522 216 E N -0.009 120.123 120.200 -0.113 0.000 2.392 216 E HA 0.411 4.760 4.350 -0.002 0.000 0.279 216 E C -2.890 173.549 176.600 -0.268 0.000 0.964 216 E CA -1.300 55.000 56.400 -0.167 0.000 0.777 216 E CB 2.907 32.483 29.700 -0.208 0.000 1.249 216 E HN 0.166 nan 8.360 nan 0.000 0.449 217 P HA 0.358 nan 4.420 nan 0.000 0.278 217 P C -2.606 174.386 177.300 -0.513 0.000 1.266 217 P CA -1.677 61.073 63.100 -0.583 0.000 0.807 217 P CB -0.312 30.722 31.700 -1.110 0.000 1.094 218 P HA -0.007 nan 4.420 nan 0.000 0.267 218 P C 0.048 177.084 177.300 -0.441 0.000 1.200 218 P CA 0.832 63.624 63.100 -0.512 0.000 0.772 218 P CB -0.313 31.006 31.700 -0.635 0.000 0.855 219 H N -0.424 118.553 119.070 -0.154 0.000 3.179 219 H HA -0.168 4.387 4.556 -0.002 0.000 0.250 219 H C 1.357 176.561 175.328 -0.206 0.000 1.142 219 H CA 1.192 57.186 56.048 -0.089 0.000 1.165 219 H CB -2.259 27.531 29.762 0.047 0.000 1.253 219 H HN 0.544 nan 8.280 nan 0.000 0.325 220 S N -0.241 115.211 115.700 -0.414 0.000 2.465 220 S HA -0.151 4.318 4.470 -0.002 0.000 0.241 220 S C 1.668 176.036 174.600 -0.387 0.000 1.000 220 S CA 1.622 59.331 58.200 -0.818 0.000 0.964 220 S CB 0.115 62.892 63.200 -0.705 0.000 0.763 220 S HN 0.637 nan 8.310 nan 0.000 0.512 221 E N -0.101 120.009 120.200 -0.151 0.000 2.447 221 E HA 0.265 4.613 4.350 -0.002 0.000 0.195 221 E C 0.043 176.666 176.600 0.039 0.000 1.028 221 E CA -0.199 56.172 56.400 -0.048 0.000 0.876 221 E CB 0.128 29.809 29.700 -0.031 0.000 0.885 221 E HN 0.584 nan 8.360 nan 0.000 0.500 222 L N 0.444 121.725 121.223 0.096 0.000 2.439 222 L HA 0.220 4.559 4.340 -0.002 0.000 0.261 222 L C 0.509 177.498 176.870 0.199 0.000 1.153 222 L CA -0.587 54.335 54.840 0.137 0.000 0.808 222 L CB 0.447 42.561 42.059 0.092 0.000 1.126 222 L HN 0.116 nan 8.230 nan 0.000 0.460 223 H N 2.079 121.199 119.070 0.083 0.000 2.848 223 H HA 0.055 4.610 4.556 -0.002 0.000 0.341 223 H C -1.821 173.526 175.328 0.032 0.000 1.060 223 H CA -0.899 55.195 56.048 0.077 0.000 1.444 223 H CB 1.152 30.943 29.762 0.048 0.000 1.446 223 H HN 0.259 nan 8.280 nan 0.000 0.583 224 P HA -0.272 nan 4.420 nan 0.000 0.217 224 P C 1.639 178.932 177.300 -0.011 0.000 1.151 224 P CA 1.585 64.558 63.100 -0.211 0.000 0.849 224 P CB 0.055 31.577 31.700 -0.296 0.000 0.787 225 M N -1.201 118.588 119.600 0.316 0.000 2.175 225 M HA -0.174 4.305 4.480 -0.002 0.000 0.264 225 M C 1.856 178.204 176.300 0.081 0.000 1.063 225 M CA 1.750 57.166 55.300 0.193 0.000 1.119 225 M CB -0.204 32.511 32.600 0.191 0.000 1.377 225 M HN -0.152 nan 8.290 nan 0.000 0.415 226 K N -0.439 119.980 120.400 0.032 0.000 2.025 226 K HA -0.107 4.211 4.320 -0.002 0.000 0.207 226 K C 1.679 177.846 176.600 -0.722 0.000 1.049 226 K CA 1.462 57.565 56.287 -0.306 0.000 0.933 226 K CB -0.242 32.151 32.500 -0.178 0.000 0.714 226 K HN 0.258 nan 8.250 nan 0.000 0.438 227 V N 1.809 121.506 119.914 -0.361 0.000 2.568 227 V HA -0.229 3.889 4.120 -0.002 0.000 0.253 227 V C 2.178 178.088 176.094 -0.306 0.000 1.072 227 V CA 1.171 63.256 62.300 -0.358 0.000 1.084 227 V CB -0.455 31.250 31.823 -0.196 0.000 0.676 227 V HN 0.237 nan 8.190 nan 0.000 0.469 228 L N 0.446 121.549 121.223 -0.200 0.000 2.131 228 L HA -0.132 4.206 4.340 -0.002 0.000 0.210 228 L C 2.127 178.992 176.870 -0.008 0.000 1.092 228 L CA 2.121 56.934 54.840 -0.044 0.000 0.759 228 L CB -0.501 41.587 42.059 0.049 0.000 0.903 228 L HN 0.565 nan 8.230 nan 0.000 0.435 229 F N -3.912 116.026 119.950 -0.021 0.000 2.656 229 F HA 0.194 4.720 4.527 -0.002 0.000 0.291 229 F C 1.753 177.532 175.800 -0.036 0.000 1.122 229 F CA 0.152 58.136 58.000 -0.026 0.000 1.427 229 F CB -1.020 37.963 39.000 -0.028 0.000 1.125 229 F HN -0.132 nan 8.300 nan 0.000 0.583 230 L N 0.700 121.614 121.223 -0.516 0.000 2.017 230 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 230 L C 2.537 179.357 176.870 -0.084 0.000 1.073 230 L CA 1.410 56.062 54.840 -0.312 0.000 0.745 230 L CB -0.651 41.040 42.059 -0.613 0.000 0.894 230 L HN 0.168 nan 8.230 nan 0.000 0.432 231 I N -0.122 120.403 120.570 -0.076 0.000 2.118 231 I HA -0.241 3.928 4.170 -0.002 0.000 0.241 231 I C -0.365 175.743 176.117 -0.015 0.000 1.070 231 I CA 1.672 62.985 61.300 0.020 0.000 1.327 231 I CB -1.387 36.611 38.000 -0.003 0.000 1.034 231 I HN 0.235 nan 8.210 nan 0.000 0.405 232 P HA -0.137 nan 4.420 nan 0.000 0.222 232 P C 1.420 178.730 177.300 0.016 0.000 1.153 232 P CA 1.259 64.338 63.100 -0.035 0.000 0.798 232 P CB -0.013 31.674 31.700 -0.022 0.000 0.796 233 K N -0.669 119.767 120.400 0.059 0.000 2.021 233 K HA -0.020 4.298 4.320 -0.002 0.000 0.205 233 K C 0.563 177.211 176.600 0.079 0.000 1.047 233 K CA 0.766 57.103 56.287 0.083 0.000 0.943 233 K CB -0.212 32.379 32.500 0.151 0.000 0.725 233 K HN 0.033 nan 8.250 nan 0.000 0.439 234 N N 1.738 120.491 118.700 0.090 0.000 2.399 234 N HA 0.014 4.753 4.740 -0.002 0.000 0.250 234 N C -0.381 175.197 175.510 0.114 0.000 1.272 234 N CA -0.154 52.957 53.050 0.102 0.000 0.928 234 N CB 0.231 38.791 38.487 0.123 0.000 1.158 234 N HN 0.152 nan 8.380 nan 0.000 0.463 235 N N 1.252 120.014 118.700 0.104 0.000 2.415 235 N HA 0.177 4.916 4.740 -0.002 0.000 0.248 235 N C -2.250 173.344 175.510 0.139 0.000 1.271 235 N CA -0.614 52.499 53.050 0.105 0.000 0.913 235 N CB -0.156 38.376 38.487 0.075 0.000 1.129 235 N HN 0.369 nan 8.380 nan 0.000 0.444 236 P HA 0.180 nan 4.420 nan 0.000 0.269 236 P C -2.453 174.861 177.300 0.022 0.000 1.209 236 P CA -0.693 62.510 63.100 0.172 0.000 0.776 236 P CB -0.489 31.297 31.700 0.144 0.000 0.876 237 P HA 0.150 nan 4.420 nan 0.000 0.269 237 P C -0.112 177.085 177.300 -0.171 0.000 1.215 237 P CA 0.229 63.242 63.100 -0.146 0.000 0.780 237 P CB 0.216 31.765 31.700 -0.252 0.000 0.898 238 T N -1.062 113.404 114.554 -0.147 0.000 2.916 238 T HA 0.530 4.879 4.350 -0.002 0.000 0.292 238 T C -0.687 173.920 174.700 -0.154 0.000 1.064 238 T CA -0.987 61.031 62.100 -0.137 0.000 1.011 238 T CB 0.846 69.665 68.868 -0.081 0.000 1.152 238 T HN 0.186 nan 8.240 nan 0.000 0.510 239 L N 1.702 122.829 121.223 -0.159 0.000 2.278 239 L HA 0.474 4.812 4.340 -0.002 0.000 0.287 239 L C -0.216 176.610 176.870 -0.073 0.000 1.072 239 L CA 0.085 54.817 54.840 -0.180 0.000 0.819 239 L CB -0.245 41.651 42.059 -0.272 0.000 1.176 239 L HN 0.748 nan 8.230 nan 0.000 0.435 240 E N 3.627 123.807 120.200 -0.034 0.000 2.202 240 E HA 0.823 5.172 4.350 -0.002 0.000 0.272 240 E C -0.013 176.670 176.600 0.138 0.000 0.951 240 E CA -0.358 56.061 56.400 0.032 0.000 0.813 240 E CB 1.574 31.272 29.700 -0.002 0.000 1.151 240 E HN 0.916 nan 8.360 nan 0.000 0.398 241 G N 1.950 110.819 108.800 0.115 0.000 2.331 241 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.402 241 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.402 241 G C -1.061 173.801 174.900 -0.064 0.000 1.275 241 G CA -1.054 44.083 45.100 0.062 0.000 1.003 241 G HN 0.444 nan 8.290 nan 0.000 0.500 242 N N 0.602 119.103 118.700 -0.332 0.000 3.050 242 N HA 0.476 5.215 4.740 -0.002 0.000 0.289 242 N C -0.926 174.246 175.510 -0.562 0.000 1.209 242 N CA 0.062 52.904 53.050 -0.346 0.000 1.154 242 N CB -0.742 37.578 38.487 -0.279 0.000 1.444 242 N HN 0.430 nan 8.380 nan 0.000 0.529 243 Y N -0.871 119.401 120.300 -0.048 0.000 2.587 243 Y HA 0.360 4.909 4.550 -0.002 0.000 0.337 243 Y C 1.030 176.908 175.900 -0.037 0.000 1.065 243 Y CA -1.165 56.903 58.100 -0.054 0.000 1.126 243 Y CB 1.040 39.439 38.460 -0.102 0.000 1.279 243 Y HN 0.159 nan 8.280 nan 0.000 0.489 244 S N 0.541 116.327 115.700 0.144 0.000 2.576 244 S HA 0.041 4.510 4.470 -0.002 0.000 0.272 244 S C 1.171 175.822 174.600 0.086 0.000 1.352 244 S CA -0.429 57.834 58.200 0.106 0.000 1.021 244 S CB 1.013 64.303 63.200 0.151 0.000 0.887 244 S HN 0.890 nan 8.310 nan 0.000 0.542 245 K N 1.600 122.047 120.400 0.078 0.000 2.063 245 K HA -0.047 4.272 4.320 -0.002 0.000 0.208 245 K C -1.020 175.639 176.600 0.098 0.000 1.048 245 K CA 1.376 57.704 56.287 0.069 0.000 0.928 245 K CB -1.298 31.237 32.500 0.059 0.000 0.713 245 K HN 0.478 nan 8.250 nan 0.000 0.442 246 P HA -0.168 nan 4.420 nan 0.000 0.215 246 P C 1.279 178.694 177.300 0.191 0.000 1.153 246 P CA 0.844 64.120 63.100 0.294 0.000 0.853 246 P CB 0.007 31.932 31.700 0.374 0.000 0.788 247 L N 0.320 121.473 121.223 -0.117 0.000 2.017 247 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 247 L C 1.910 178.570 176.870 -0.351 0.000 1.073 247 L CA 2.026 56.416 54.840 -0.751 0.000 0.745 247 L CB -1.251 40.295 42.059 -0.855 0.000 0.894 247 L HN -0.159 nan 8.230 nan 0.000 0.432 248 K N -0.537 119.769 120.400 -0.156 0.000 2.097 248 K HA -0.175 4.143 4.320 -0.002 0.000 0.206 248 K C 1.959 178.524 176.600 -0.059 0.000 1.049 248 K CA 1.746 57.970 56.287 -0.104 0.000 0.933 248 K CB -0.173 32.305 32.500 -0.037 0.000 0.717 248 K HN 0.498 nan 8.250 nan 0.000 0.442 249 E N 0.011 120.224 120.200 0.021 0.000 2.152 249 E HA -0.148 4.200 4.350 -0.002 0.000 0.192 249 E C 1.754 178.354 176.600 -0.000 0.000 0.983 249 E CA 0.608 57.054 56.400 0.076 0.000 0.818 249 E CB -0.086 29.730 29.700 0.194 0.000 0.758 249 E HN 0.214 nan 8.360 nan 0.000 0.467 250 F N 1.276 121.033 119.950 -0.320 0.000 2.102 250 F HA -0.228 4.298 4.527 -0.002 0.000 0.298 250 F C 2.098 177.671 175.800 -0.379 0.000 1.105 250 F CA 1.126 58.727 58.000 -0.665 0.000 1.239 250 F CB -0.286 38.313 39.000 -0.669 0.000 0.991 250 F HN -0.217 nan 8.300 nan 0.000 0.474 251 V N 0.538 120.419 119.914 -0.055 0.000 2.332 251 V HA -0.306 3.813 4.120 -0.002 0.000 0.248 251 V C 2.318 178.275 176.094 -0.230 0.000 1.055 251 V CA 2.333 64.542 62.300 -0.151 0.000 1.038 251 V CB -0.719 30.992 31.823 -0.188 0.000 0.651 251 V HN 0.369 nan 8.190 nan 0.000 0.450 252 E N -0.011 120.087 120.200 -0.171 0.000 2.077 252 E HA -0.211 4.137 4.350 -0.002 0.000 0.193 252 E C 2.350 178.867 176.600 -0.139 0.000 0.989 252 E CA 1.273 57.592 56.400 -0.135 0.000 0.800 252 E CB -0.302 29.357 29.700 -0.068 0.000 0.746 252 E HN 0.610 nan 8.360 nan 0.000 0.452 253 A N 0.715 123.429 122.820 -0.176 0.000 1.908 253 A HA -0.217 4.101 4.320 -0.002 0.000 0.218 253 A C 2.435 179.905 177.584 -0.190 0.000 1.181 253 A CA 1.423 53.361 52.037 -0.166 0.000 0.627 253 A CB -0.817 18.052 19.000 -0.219 0.000 0.818 253 A HN 0.376 nan 8.150 nan 0.000 0.445 254 C N -0.898 118.214 119.300 -0.313 0.000 2.457 254 C HA 0.118 4.577 4.460 -0.002 0.000 0.278 254 C C 1.476 176.350 174.990 -0.193 0.000 1.309 254 C CA 0.067 58.933 59.018 -0.254 0.000 1.735 254 C CB -1.304 26.240 27.740 -0.326 0.000 1.992 254 C HN 0.499 nan 8.230 nan 0.000 0.493 255 L N 2.478 123.517 121.223 -0.307 0.000 2.648 255 L HA 0.220 4.558 4.340 -0.002 0.000 0.238 255 L C 0.090 176.947 176.870 -0.021 0.000 1.316 255 L CA 0.071 54.636 54.840 -0.458 0.000 1.241 255 L CB -0.953 40.643 42.059 -0.771 0.000 1.499 255 L HN 0.399 nan 8.230 nan 0.000 0.411 256 N N 1.496 120.316 118.700 0.200 0.000 2.419 256 N HA 0.117 4.856 4.740 -0.002 0.000 0.277 256 N C 0.829 176.546 175.510 0.345 0.000 1.006 256 N CA -0.400 52.795 53.050 0.241 0.000 0.923 256 N CB 1.469 40.083 38.487 0.211 0.000 1.140 256 N HN 0.163 nan 8.380 nan 0.000 0.488 257 K N 1.075 121.639 120.400 0.273 0.000 2.281 257 K HA -0.154 4.165 4.320 -0.002 0.000 0.203 257 K C 0.111 176.710 176.600 -0.001 0.000 1.046 257 K CA 0.937 57.302 56.287 0.130 0.000 0.938 257 K CB -0.010 32.536 32.500 0.077 0.000 0.737 257 K HN 0.574 nan 8.250 nan 0.000 0.458 258 E N 1.063 121.257 120.200 -0.010 0.000 2.081 258 E HA 0.120 4.468 4.350 -0.002 0.000 0.281 258 E C -2.169 174.343 176.600 -0.147 0.000 0.986 258 E CA -2.692 53.587 56.400 -0.202 0.000 0.796 258 E CB 1.510 30.897 29.700 -0.522 0.000 1.085 258 E HN -0.186 nan 8.360 nan 0.000 0.398 259 P HA -0.184 nan 4.420 nan 0.000 0.215 259 P C 0.930 178.209 177.300 -0.034 0.000 1.153 259 P CA 1.586 64.656 63.100 -0.050 0.000 0.853 259 P CB 0.063 31.729 31.700 -0.057 0.000 0.788 260 S N -2.099 113.528 115.700 -0.122 0.000 2.507 260 S HA -0.075 4.393 4.470 -0.002 0.000 0.235 260 S C 1.324 176.048 174.600 0.207 0.000 0.988 260 S CA 0.731 58.919 58.200 -0.021 0.000 0.944 260 S CB -1.304 61.852 63.200 -0.075 0.000 0.762 260 S HN -0.055 nan 8.310 nan 0.000 0.526 261 F N 1.872 121.835 119.950 0.022 0.000 2.776 261 F HA 0.398 4.924 4.527 -0.002 0.000 0.300 261 F C 1.222 177.031 175.800 0.016 0.000 1.116 261 F CA -1.116 56.896 58.000 0.019 0.000 1.375 261 F CB -0.542 38.471 39.000 0.022 0.000 1.109 261 F HN 0.077 nan 8.300 nan 0.000 0.585 262 R N 2.244 122.857 120.500 0.188 0.000 2.390 262 R HA 0.222 4.561 4.340 -0.002 0.000 0.291 262 R C -2.247 174.097 176.300 0.074 0.000 1.070 262 R CA -1.573 54.590 56.100 0.104 0.000 1.014 262 R CB -0.084 30.271 30.300 0.092 0.000 1.007 262 R HN -0.070 nan 8.270 nan 0.000 0.466 263 P HA -0.008 nan 4.420 nan 0.000 0.274 263 P C -0.245 177.076 177.300 0.036 0.000 1.246 263 P CA -0.318 62.798 63.100 0.027 0.000 0.795 263 P CB 0.629 32.327 31.700 -0.004 0.000 1.006 264 T N -2.840 111.744 114.554 0.051 0.000 2.788 264 T HA 0.346 4.695 4.350 -0.002 0.000 0.287 264 T C 1.537 176.288 174.700 0.084 0.000 1.007 264 T CA -0.023 62.126 62.100 0.082 0.000 1.005 264 T CB 0.246 69.164 68.868 0.083 0.000 1.012 264 T HN 0.407 nan 8.240 nan 0.000 0.530 265 A N 0.483 123.381 122.820 0.131 0.000 1.933 265 A HA -0.039 4.280 4.320 -0.002 0.000 0.218 265 A C 2.347 179.969 177.584 0.063 0.000 1.175 265 A CA 1.822 53.910 52.037 0.085 0.000 0.628 265 A CB -0.912 18.120 19.000 0.052 0.000 0.814 265 A HN 0.981 nan 8.150 nan 0.000 0.444 266 K N -0.562 119.877 120.400 0.066 0.000 2.057 266 K HA -0.184 4.135 4.320 -0.002 0.000 0.207 266 K C 1.817 178.450 176.600 0.055 0.000 1.049 266 K CA 1.557 57.876 56.287 0.052 0.000 0.931 266 K CB -0.084 32.447 32.500 0.053 0.000 0.714 266 K HN 0.312 nan 8.250 nan 0.000 0.440 267 E N 0.859 121.092 120.200 0.056 0.000 2.106 267 E HA -0.132 4.217 4.350 -0.002 0.000 0.192 267 E C 2.043 178.693 176.600 0.083 0.000 0.984 267 E CA 0.812 57.246 56.400 0.057 0.000 0.806 267 E CB -0.144 29.583 29.700 0.045 0.000 0.750 267 E HN 0.362 nan 8.360 nan 0.000 0.458 268 L N 0.388 121.657 121.223 0.076 0.000 2.191 268 L HA -0.138 4.201 4.340 -0.002 0.000 0.212 268 L C 2.403 179.413 176.870 0.233 0.000 1.103 268 L CA 0.492 55.405 54.840 0.122 0.000 0.769 268 L CB -0.322 41.748 42.059 0.018 0.000 0.908 268 L HN 0.109 nan 8.230 nan 0.000 0.438 269 L N -0.344 120.966 121.223 0.144 0.000 2.261 269 L HA -0.216 4.123 4.340 -0.002 0.000 0.216 269 L C 1.771 178.708 176.870 0.112 0.000 1.114 269 L CA 1.306 56.215 54.840 0.114 0.000 0.777 269 L CB -0.218 41.872 42.059 0.052 0.000 0.910 269 L HN 0.251 nan 8.230 nan 0.000 0.440 270 K N -2.015 118.456 120.400 0.119 0.000 2.399 270 K HA 0.086 4.405 4.320 -0.002 0.000 0.204 270 K C 0.347 177.014 176.600 0.111 0.000 1.023 270 K CA -0.264 56.075 56.287 0.087 0.000 1.127 270 K CB 0.177 32.707 32.500 0.050 0.000 0.856 270 K HN 0.152 nan 8.250 nan 0.000 0.514 271 H N 2.515 121.661 119.070 0.127 0.000 2.897 271 H HA -0.032 4.522 4.556 -0.002 0.000 0.347 271 H C 0.860 176.280 175.328 0.154 0.000 1.068 271 H CA 0.973 57.122 56.048 0.169 0.000 1.426 271 H CB 1.132 31.085 29.762 0.319 0.000 1.410 271 H HN 0.132 nan 8.280 nan 0.000 0.597 272 K N 3.777 124.051 120.400 -0.210 0.000 2.211 272 K HA -0.193 4.125 4.320 -0.002 0.000 0.204 272 K C 1.834 178.536 176.600 0.170 0.000 1.047 272 K CA 1.555 57.835 56.287 -0.012 0.000 0.935 272 K CB -0.271 32.193 32.500 -0.061 0.000 0.728 272 K HN 0.390 nan 8.250 nan 0.000 0.452 273 F N 2.342 122.506 119.950 0.357 0.000 2.134 273 F HA -0.096 4.429 4.527 -0.003 0.000 0.299 273 F C 1.812 177.647 175.800 0.059 0.000 1.097 273 F CA 0.995 59.114 58.000 0.199 0.000 1.264 273 F CB -0.017 39.083 39.000 0.166 0.000 1.001 273 F HN -0.095 nan 8.300 nan 0.000 0.479 274 I N 0.173 120.720 120.570 -0.039 0.000 2.202 274 I HA -0.259 3.910 4.170 -0.002 0.000 0.242 274 I C 2.557 178.563 176.117 -0.185 0.000 1.091 274 I CA 1.189 62.360 61.300 -0.215 0.000 1.368 274 I CB -1.478 36.541 38.000 0.032 0.000 1.058 274 I HN 0.226 nan 8.210 nan 0.000 0.410 275 L N 0.235 121.417 121.223 -0.069 0.000 2.046 275 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 275 L C 2.737 179.546 176.870 -0.103 0.000 1.077 275 L CA 1.407 56.207 54.840 -0.067 0.000 0.747 275 L CB -0.480 41.563 42.059 -0.026 0.000 0.896 275 L HN 0.210 nan 8.230 nan 0.000 0.432 276 R N -0.373 120.058 120.500 -0.116 0.000 2.193 276 R HA -0.041 4.297 4.340 -0.002 0.000 0.213 276 R C 1.433 177.625 176.300 -0.180 0.000 1.055 276 R CA 1.243 57.274 56.100 -0.115 0.000 0.995 276 R CB -0.094 30.167 30.300 -0.066 0.000 0.893 276 R HN 0.469 nan 8.270 nan 0.000 0.459 277 N N -0.089 118.425 118.700 -0.311 0.000 2.397 277 N HA 0.122 4.861 4.740 -0.002 0.000 0.190 277 N C -0.239 175.076 175.510 -0.325 0.000 1.099 277 N CA 0.084 52.922 53.050 -0.353 0.000 0.876 277 N CB 0.524 38.684 38.487 -0.544 0.000 1.143 277 N HN 0.046 nan 8.380 nan 0.000 0.468 278 A N 1.103 123.727 122.820 -0.326 0.000 2.498 278 A HA 0.285 4.604 4.320 -0.002 0.000 0.239 278 A C 0.309 177.783 177.584 -0.184 0.000 1.068 278 A CA 0.453 52.347 52.037 -0.237 0.000 0.766 278 A CB 0.328 19.213 19.000 -0.191 0.000 1.003 278 A HN 0.125 nan 8.150 nan 0.000 0.497 279 K N 0.659 120.958 120.400 -0.167 0.000 2.197 279 K HA 0.383 4.702 4.320 -0.002 0.000 0.247 279 K C -0.640 175.950 176.600 -0.017 0.000 1.077 279 K CA -0.990 55.189 56.287 -0.179 0.000 0.882 279 K CB 1.254 33.481 32.500 -0.454 0.000 1.396 279 K HN 0.682 nan 8.250 nan 0.000 0.482 280 K N 1.105 121.591 120.400 0.143 0.000 2.295 280 K HA 0.001 4.319 4.320 -0.002 0.000 0.270 280 K C 1.237 177.999 176.600 0.270 0.000 1.011 280 K CA 0.230 56.668 56.287 0.252 0.000 0.953 280 K CB 0.659 33.348 32.500 0.314 0.000 0.956 280 K HN 0.710 nan 8.250 nan 0.000 0.477 281 T N -2.240 112.404 114.554 0.149 0.000 2.833 281 T HA -0.189 4.160 4.350 -0.002 0.000 0.269 281 T C 1.928 176.693 174.700 0.108 0.000 1.054 281 T CA 1.585 63.755 62.100 0.117 0.000 1.135 281 T CB -0.322 68.600 68.868 0.090 0.000 0.869 281 T HN 0.604 nan 8.240 nan 0.000 0.466 282 S N 0.512 116.248 115.700 0.059 0.000 2.440 282 S HA -0.144 4.325 4.470 -0.002 0.000 0.238 282 S C 1.697 176.249 174.600 -0.080 0.000 1.010 282 S CA 0.587 58.762 58.200 -0.041 0.000 0.972 282 S CB -1.123 61.989 63.200 -0.146 0.000 0.774 282 S HN 0.625 nan 8.310 nan 0.000 0.501 283 Y N 1.739 122.041 120.300 0.003 0.000 2.421 283 Y HA 0.170 4.719 4.550 -0.002 0.000 0.292 283 Y C 2.011 177.915 175.900 0.007 0.000 1.136 283 Y CA 0.686 58.786 58.100 0.001 0.000 1.255 283 Y CB -0.410 38.045 38.460 -0.009 0.000 0.991 283 Y HN 0.264 nan 8.280 nan 0.000 0.552 284 L N -0.304 121.003 121.223 0.140 0.000 2.551 284 L HA -0.126 4.212 4.340 -0.002 0.000 0.228 284 L C 2.413 179.324 176.870 0.068 0.000 1.153 284 L CA 1.240 56.133 54.840 0.088 0.000 0.851 284 L CB -0.959 41.138 42.059 0.064 0.000 0.959 284 L HN 0.328 nan 8.230 nan 0.000 0.451 285 T N -2.890 111.698 114.554 0.058 0.000 2.833 285 T HA -0.238 4.111 4.350 -0.002 0.000 0.269 285 T C 1.681 176.417 174.700 0.061 0.000 1.054 285 T CA 1.415 63.551 62.100 0.060 0.000 1.135 285 T CB -0.067 68.828 68.868 0.045 0.000 0.869 285 T HN 0.240 nan 8.240 nan 0.000 0.466 286 E N 1.166 121.400 120.200 0.057 0.000 2.038 286 E HA -0.084 4.265 4.350 -0.002 0.000 0.195 286 E C 1.993 178.633 176.600 0.068 0.000 1.000 286 E CA 1.032 57.467 56.400 0.060 0.000 0.803 286 E CB -0.895 28.843 29.700 0.064 0.000 0.750 286 E HN 0.436 nan 8.360 nan 0.000 0.448 287 L N 0.298 121.559 121.223 0.064 0.000 2.079 287 L HA -0.107 4.232 4.340 -0.002 0.000 0.210 287 L C 2.250 179.169 176.870 0.082 0.000 1.081 287 L CA 1.605 56.479 54.840 0.057 0.000 0.752 287 L CB -0.435 41.645 42.059 0.034 0.000 0.896 287 L HN 0.300 nan 8.230 nan 0.000 0.433 288 I N -0.838 119.782 120.570 0.084 0.000 2.252 288 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 288 I C 1.901 178.109 176.117 0.152 0.000 1.102 288 I CA 1.192 62.562 61.300 0.115 0.000 1.385 288 I CB -0.464 37.589 38.000 0.087 0.000 1.064 288 I HN 0.231 nan 8.210 nan 0.000 0.414 289 D N 0.416 120.883 120.400 0.112 0.000 2.178 289 D HA -0.170 4.468 4.640 -0.002 0.000 0.202 289 D C 2.164 178.529 176.300 0.108 0.000 0.974 289 D CA 0.812 54.871 54.000 0.099 0.000 0.841 289 D CB -0.280 40.564 40.800 0.072 0.000 0.953 289 D HN 0.278 nan 8.370 nan 0.000 0.478 290 R N -0.293 120.278 120.500 0.119 0.000 2.096 290 R HA -0.192 4.147 4.340 -0.002 0.000 0.235 290 R C 2.223 178.634 176.300 0.186 0.000 1.127 290 R CA 0.902 57.078 56.100 0.127 0.000 0.968 290 R CB -0.349 30.011 30.300 0.100 0.000 0.861 290 R HN 0.194 nan 8.270 nan 0.000 0.440 291 Y N 1.356 121.711 120.300 0.093 0.000 2.293 291 Y HA -0.083 4.465 4.550 -0.003 0.000 0.291 291 Y C 1.694 177.725 175.900 0.219 0.000 1.137 291 Y CA 1.465 59.649 58.100 0.140 0.000 1.202 291 Y CB 0.116 38.611 38.460 0.057 0.000 0.990 291 Y HN -0.048 nan 8.280 nan 0.000 0.537 292 K N -0.076 120.313 120.400 -0.018 0.000 2.103 292 K HA -0.105 4.214 4.320 -0.002 0.000 0.204 292 K C 2.148 178.700 176.600 -0.080 0.000 1.052 292 K CA 1.269 57.496 56.287 -0.101 0.000 0.945 292 K CB -0.080 32.429 32.500 0.015 0.000 0.722 292 K HN 0.366 nan 8.250 nan 0.000 0.443 293 R N -0.377 120.125 120.500 0.003 0.000 2.075 293 R HA -0.159 4.180 4.340 -0.002 0.000 0.232 293 R C 2.089 178.387 176.300 -0.004 0.000 1.126 293 R CA 1.457 57.562 56.100 0.007 0.000 0.963 293 R CB -0.362 29.966 30.300 0.047 0.000 0.858 293 R HN 0.333 nan 8.270 nan 0.000 0.435 294 W N 2.399 123.622 121.300 -0.129 0.000 2.358 294 W HA -0.138 4.521 4.660 -0.002 0.000 0.303 294 W C 2.036 178.449 176.519 -0.176 0.000 1.208 294 W CA 1.204 58.478 57.345 -0.119 0.000 1.274 294 W CB -0.013 29.399 29.460 -0.080 0.000 1.138 294 W HN -0.128 nan 8.180 nan 0.000 0.515 295 K N 0.009 120.261 120.400 -0.246 0.000 2.097 295 K HA -0.144 4.175 4.320 -0.002 0.000 0.206 295 K C 2.178 178.565 176.600 -0.356 0.000 1.049 295 K CA 1.354 57.391 56.287 -0.416 0.000 0.933 295 K CB -0.438 31.813 32.500 -0.416 0.000 0.717 295 K HN 0.168 nan 8.250 nan 0.000 0.442 296 A N 1.228 123.899 122.820 -0.247 0.000 1.978 296 A HA -0.144 4.175 4.320 -0.002 0.000 0.220 296 A C 1.408 178.859 177.584 -0.222 0.000 1.170 296 A CA 1.486 53.413 52.037 -0.184 0.000 0.636 296 A CB -0.173 18.757 19.000 -0.118 0.000 0.810 296 A HN 0.257 nan 8.150 nan 0.000 0.448 297 E N 0.184 120.198 120.200 -0.310 0.000 2.465 297 E HA 0.076 4.424 4.350 -0.002 0.000 0.191 297 E C 0.272 176.643 176.600 -0.382 0.000 1.053 297 E CA 0.124 56.343 56.400 -0.301 0.000 0.869 297 E CB 0.009 29.547 29.700 -0.270 0.000 0.977 297 E HN 0.601 nan 8.360 nan 0.000 0.483 298 Q N 0.000 119.509 119.800 -0.484 0.000 2.315 298 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 298 Q CA 0.000 55.528 55.803 -0.458 0.000 1.022 298 Q CB 0.000 28.343 28.738 -0.659 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481