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 3e47_1_Q DATA FIRST_RESID 7 DATA SEQUENCE GYDRALSDFS PEGHIFQVEY ALEAVKRGTC AVGVKGKNCV VLGCERRSTL DATA SEQUENCE KLQDTITPSK VSKIDSHVVL SFSGLNADSR ILIEKARVEA QSHRLTLEDP DATA SEQUENCE VTVEYLTRYV AGVQQRYTQS GGVRPFGVST LIAGFDPDEP KLYQTEPSGI DATA SEQUENCE YSSWSAQTIG RNSKTVREFL EKNYXPPATV EECVKLTVRS LLEVVQTXXG DATA SEQUENCE AKNIEITVVK PDSDIVALSS EEINQYVTQI EQEKQEQ 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.946 174.900 0.076 0.000 0.946 7 G CA 0.000 45.131 45.100 0.051 0.000 0.502 8 Y N 3.412 123.699 120.300 -0.022 0.000 2.496 8 Y HA 0.429 4.979 4.550 -0.000 0.000 0.334 8 Y C 0.412 176.293 175.900 -0.031 0.000 1.080 8 Y CA -0.039 58.047 58.100 -0.024 0.000 1.355 8 Y CB 1.123 39.569 38.460 -0.023 0.000 1.193 8 Y HN 0.192 nan 8.280 nan 0.000 0.523 9 D N 4.388 124.480 120.400 -0.513 0.000 2.651 9 D HA 0.060 4.700 4.640 -0.000 0.000 0.280 9 D C -0.106 175.911 176.300 -0.473 0.000 1.496 9 D CA -0.374 53.384 54.000 -0.403 0.000 0.792 9 D CB -0.136 40.545 40.800 -0.199 0.000 1.144 9 D HN 0.353 nan 8.370 nan 0.000 0.470 10 R N 1.058 121.072 120.500 -0.810 0.000 2.537 10 R HA 0.275 4.615 4.340 -0.000 0.000 0.281 10 R C -0.085 176.048 176.300 -0.279 0.000 0.988 10 R CA 0.188 56.001 56.100 -0.478 0.000 1.077 10 R CB 0.657 30.679 30.300 -0.464 0.000 0.932 10 R HN 0.263 nan 8.270 nan 0.000 0.409 11 A N 6.386 129.109 122.820 -0.163 0.000 2.475 11 A HA 0.126 4.446 4.320 -0.000 0.000 0.293 11 A C 1.379 178.916 177.584 -0.077 0.000 1.252 11 A CA -0.165 51.804 52.037 -0.113 0.000 0.920 11 A CB -0.049 18.899 19.000 -0.087 0.000 1.125 11 A HN 0.824 nan 8.150 nan 0.000 0.528 12 L N 1.683 122.868 121.223 -0.064 0.000 2.307 12 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 12 L C 1.599 178.443 176.870 -0.044 0.000 1.099 12 L CA 0.493 55.320 54.840 -0.022 0.000 0.816 12 L CB -0.243 41.827 42.059 0.018 0.000 0.952 12 L HN 0.651 nan 8.230 nan 0.000 0.455 13 S N -0.417 115.234 115.700 -0.081 0.000 3.884 13 S HA 0.030 4.500 4.470 -0.000 0.000 0.212 13 S C 0.063 174.546 174.600 -0.195 0.000 1.037 13 S CA -0.308 57.814 58.200 -0.129 0.000 1.611 13 S CB 0.030 63.154 63.200 -0.126 0.000 0.898 13 S HN 0.385 nan 8.310 nan 0.000 0.672 14 D N 1.321 121.811 120.400 0.151 0.000 2.937 14 D HA -0.022 4.618 4.640 -0.000 0.000 0.218 14 D C -0.721 175.797 176.300 0.364 0.000 1.082 14 D CA 0.696 54.770 54.000 0.124 0.000 1.387 14 D CB -1.333 39.483 40.800 0.026 0.000 1.187 14 D HN 0.118 nan 8.370 nan 0.000 0.449 15 F N -0.356 119.548 119.950 -0.076 0.000 2.619 15 F HA 0.393 4.920 4.527 -0.000 0.000 0.308 15 F C 0.220 175.954 175.800 -0.110 0.000 1.097 15 F CA -1.208 56.728 58.000 -0.107 0.000 0.953 15 F CB 1.742 40.698 39.000 -0.073 0.000 1.287 15 F HN -0.030 nan 8.300 nan 0.000 0.446 16 S N 0.366 116.093 115.700 0.044 0.000 2.704 16 S HA 0.577 5.047 4.470 -0.000 0.000 0.305 16 S C -2.491 172.111 174.600 0.004 0.000 1.107 16 S CA -1.700 56.497 58.200 -0.005 0.000 0.993 16 S CB 1.885 64.989 63.200 -0.160 0.000 1.110 16 S HN 0.349 nan 8.310 nan 0.000 0.534 17 P HA -0.103 nan 4.420 nan 0.000 0.235 17 P C 0.715 177.981 177.300 -0.057 0.000 1.166 17 P CA 0.725 63.820 63.100 -0.009 0.000 0.760 17 P CB -0.346 31.364 31.700 0.016 0.000 0.815 18 E N 0.175 120.319 120.200 -0.094 0.000 2.623 18 E HA -0.314 4.036 4.350 -0.000 0.000 0.270 18 E C 1.204 177.699 176.600 -0.174 0.000 1.317 18 E CA 0.682 57.021 56.400 -0.101 0.000 0.981 18 E CB -1.349 28.303 29.700 -0.080 0.000 0.855 18 E HN 0.384 nan 8.360 nan 0.000 0.531 19 G N 0.282 109.026 108.800 -0.094 0.000 2.337 19 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.290 19 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.290 19 G C -0.159 174.895 174.900 0.258 0.000 1.003 19 G CA 1.070 46.181 45.100 0.018 0.000 0.825 19 G HN 0.667 nan 8.290 nan 0.000 0.509 20 H N -1.521 117.489 119.070 -0.100 0.000 2.567 20 H HA 0.592 5.148 4.556 0.000 0.000 0.345 20 H C 0.107 175.190 175.328 -0.409 0.000 1.169 20 H CA -1.110 54.782 56.048 -0.260 0.000 1.227 20 H CB 1.657 31.134 29.762 -0.474 0.000 1.607 20 H HN 0.100 nan 8.280 nan 0.000 0.534 21 I N 3.266 123.669 120.570 -0.279 0.000 2.503 21 I HA -0.012 4.158 4.170 -0.000 0.000 0.277 21 I C 0.062 175.983 176.117 -0.326 0.000 1.078 21 I CA -0.295 60.794 61.300 -0.350 0.000 1.184 21 I CB 0.408 38.211 38.000 -0.328 0.000 1.353 21 I HN 0.560 nan 8.210 nan 0.000 0.490 22 F N 2.249 122.062 119.950 -0.228 0.000 2.184 22 F HA -0.238 4.289 4.527 -0.000 0.000 0.301 22 F C 2.464 177.787 175.800 -0.794 0.000 1.076 22 F CA 1.289 58.944 58.000 -0.575 0.000 1.295 22 F CB -0.452 38.165 39.000 -0.638 0.000 1.026 22 F HN 0.495 nan 8.300 nan 0.000 0.494 23 Q N -0.028 119.615 119.800 -0.262 0.000 2.119 23 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 23 Q C 2.650 178.608 176.000 -0.070 0.000 0.972 23 Q CA 1.158 56.867 55.803 -0.157 0.000 0.847 23 Q CB -0.862 27.835 28.738 -0.068 0.000 0.903 23 Q HN 0.324 nan 8.270 nan 0.000 0.433 24 V N 0.799 120.663 119.914 -0.083 0.000 2.427 24 V HA -0.211 3.909 4.120 -0.000 0.000 0.248 24 V C 2.213 178.315 176.094 0.014 0.000 1.051 24 V CA 1.692 63.975 62.300 -0.027 0.000 1.048 24 V CB -0.410 31.378 31.823 -0.058 0.000 0.666 24 V HN 0.249 nan 8.190 nan 0.000 0.456 25 E N -0.188 120.008 120.200 -0.007 0.000 2.023 25 E HA -0.203 4.147 4.350 -0.000 0.000 0.196 25 E C 2.149 178.917 176.600 0.279 0.000 1.003 25 E CA 1.702 58.169 56.400 0.111 0.000 0.809 25 E CB -0.324 29.485 29.700 0.181 0.000 0.755 25 E HN 0.642 nan 8.360 nan 0.000 0.449 26 Y N -0.057 120.307 120.300 0.107 0.000 2.333 26 Y HA 0.001 4.551 4.550 -0.000 0.000 0.290 26 Y C 2.154 178.084 175.900 0.051 0.000 1.144 26 Y CA 0.654 58.797 58.100 0.072 0.000 1.228 26 Y CB -1.331 37.169 38.460 0.067 0.000 0.985 26 Y HN 0.110 nan 8.280 nan 0.000 0.542 27 A N 0.201 123.142 122.820 0.201 0.000 1.902 27 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 27 A C 2.442 180.092 177.584 0.110 0.000 1.181 27 A CA 1.248 53.361 52.037 0.127 0.000 0.623 27 A CB -1.088 17.968 19.000 0.094 0.000 0.818 27 A HN 0.433 nan 8.150 nan 0.000 0.443 28 L N -0.528 120.760 121.223 0.108 0.000 2.042 28 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 28 L C 2.605 179.522 176.870 0.078 0.000 1.076 28 L CA 1.422 56.312 54.840 0.083 0.000 0.749 28 L CB -0.399 41.705 42.059 0.075 0.000 0.893 28 L HN 0.373 nan 8.230 nan 0.000 0.432 29 E N -0.171 120.089 120.200 0.101 0.000 2.160 29 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 29 E C 2.126 178.753 176.600 0.045 0.000 0.991 29 E CA 1.317 57.757 56.400 0.066 0.000 0.810 29 E CB -0.197 29.536 29.700 0.054 0.000 0.742 29 E HN 0.528 nan 8.360 nan 0.000 0.466 30 A N 0.576 123.433 122.820 0.061 0.000 1.968 30 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 30 A C 2.549 180.164 177.584 0.051 0.000 1.169 30 A CA 0.949 53.016 52.037 0.051 0.000 0.638 30 A CB -0.303 18.735 19.000 0.062 0.000 0.812 30 A HN 0.134 nan 8.150 nan 0.000 0.446 31 V N 0.337 120.284 119.914 0.055 0.000 2.307 31 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 31 V C 2.372 178.478 176.094 0.021 0.000 1.045 31 V CA 2.243 64.571 62.300 0.048 0.000 1.024 31 V CB -0.743 31.107 31.823 0.045 0.000 0.651 31 V HN 0.535 nan 8.190 nan 0.000 0.449 32 K N 0.232 120.641 120.400 0.016 0.000 2.044 32 K HA -0.264 4.056 4.320 -0.000 0.000 0.210 32 K C 2.367 178.964 176.600 -0.005 0.000 1.049 32 K CA 2.004 58.292 56.287 0.001 0.000 0.927 32 K CB -0.379 32.125 32.500 0.006 0.000 0.713 32 K HN 0.314 nan 8.250 nan 0.000 0.443 33 R N 1.411 121.913 120.500 0.003 0.000 2.200 33 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 33 R C 0.748 177.046 176.300 -0.004 0.000 1.127 33 R CA 0.979 57.078 56.100 -0.002 0.000 0.989 33 R CB -0.350 29.952 30.300 0.004 0.000 0.869 33 R HN 0.175 nan 8.270 nan 0.000 0.459 34 G N 0.440 109.241 108.800 0.001 0.000 2.569 34 G HA2 0.087 4.047 3.960 -0.000 0.000 0.249 34 G HA3 0.087 4.047 3.960 -0.000 0.000 0.249 34 G C -0.338 174.532 174.900 -0.049 0.000 1.216 34 G CA 0.001 45.095 45.100 -0.009 0.000 0.845 34 G HN 0.389 nan 8.290 nan 0.000 0.568 35 T N -1.829 112.679 114.554 -0.077 0.000 2.906 35 T HA 0.098 4.448 4.350 -0.000 0.000 0.320 35 T C 0.787 175.413 174.700 -0.123 0.000 1.088 35 T CA -0.467 61.574 62.100 -0.098 0.000 1.120 35 T CB 0.471 69.270 68.868 -0.116 0.000 1.000 35 T HN 0.721 nan 8.240 nan 0.000 0.550 36 C N 3.142 122.377 119.300 -0.107 0.000 2.662 36 C HA 0.639 5.099 4.460 -0.000 0.000 0.420 36 C C 0.623 175.530 174.990 -0.138 0.000 1.314 36 C CA 0.231 59.181 59.018 -0.112 0.000 1.963 36 C CB -1.703 25.980 27.740 -0.094 0.000 2.686 36 C HN 1.202 nan 8.230 nan 0.000 0.609 37 A N 4.903 127.638 122.820 -0.141 0.000 2.449 37 A HA 0.800 5.120 4.320 -0.000 0.000 0.302 37 A C -0.932 176.572 177.584 -0.132 0.000 1.048 37 A CA -0.432 51.516 52.037 -0.149 0.000 0.708 37 A CB 1.611 20.504 19.000 -0.179 0.000 1.274 37 A HN 1.573 nan 8.150 nan 0.000 0.410 38 V N 0.471 120.315 119.914 -0.116 0.000 3.114 38 V HA 0.956 5.076 4.120 -0.000 0.000 0.308 38 V C -0.207 175.834 176.094 -0.089 0.000 1.168 38 V CA 0.401 62.638 62.300 -0.106 0.000 1.015 38 V CB 2.499 34.273 31.823 -0.081 0.000 1.050 38 V HN 1.879 nan 8.190 nan 0.000 0.433 39 G N 2.471 111.220 108.800 -0.085 0.000 2.753 39 G HA2 0.665 4.625 3.960 -0.000 0.000 0.297 39 G HA3 0.665 4.625 3.960 -0.000 0.000 0.297 39 G C -1.485 173.389 174.900 -0.045 0.000 1.430 39 G CA 0.093 45.157 45.100 -0.060 0.000 1.040 39 G HN 1.570 nan 8.290 nan 0.000 0.530 40 V N -0.644 119.269 119.914 -0.001 0.000 2.760 40 V HA 0.839 4.959 4.120 -0.000 0.000 0.309 40 V C -0.458 175.686 176.094 0.084 0.000 1.077 40 V CA -1.370 60.956 62.300 0.043 0.000 0.910 40 V CB 1.778 33.684 31.823 0.138 0.000 1.008 40 V HN 0.990 nan 8.190 nan 0.000 0.424 41 K N 3.229 123.693 120.400 0.108 0.000 2.156 41 K HA 0.813 5.133 4.320 -0.000 0.000 0.271 41 K C 0.313 177.041 176.600 0.214 0.000 0.995 41 K CA -0.080 56.279 56.287 0.119 0.000 0.890 41 K CB 1.996 34.523 32.500 0.046 0.000 1.073 41 K HN 0.960 nan 8.250 nan 0.000 0.454 42 G N 1.573 110.468 108.800 0.157 0.000 2.714 42 G HA2 0.052 4.012 3.960 -0.000 0.000 0.197 42 G HA3 0.052 4.012 3.960 -0.000 0.000 0.197 42 G C 0.171 175.147 174.900 0.127 0.000 1.449 42 G CA -0.456 44.725 45.100 0.135 0.000 1.065 42 G HN 0.726 nan 8.290 nan 0.000 0.575 43 K N -0.252 120.211 120.400 0.105 0.000 2.348 43 K HA 0.044 4.364 4.320 -0.000 0.000 0.194 43 K C 0.547 177.228 176.600 0.134 0.000 1.052 43 K CA 0.679 57.025 56.287 0.099 0.000 1.004 43 K CB 0.119 32.655 32.500 0.060 0.000 0.873 43 K HN 0.545 nan 8.250 nan 0.000 0.523 44 N N 0.343 119.136 118.700 0.155 0.000 2.475 44 N HA 0.069 4.809 4.740 -0.000 0.000 0.272 44 N C -0.670 174.990 175.510 0.250 0.000 1.482 44 N CA -0.247 52.904 53.050 0.168 0.000 0.863 44 N CB -0.492 38.036 38.487 0.069 0.000 1.400 44 N HN 0.239 nan 8.380 nan 0.000 0.489 45 C N -2.521 116.998 119.300 0.364 0.000 3.176 45 C HA 0.782 5.242 4.460 -0.000 0.000 0.343 45 C C -1.406 173.730 174.990 0.242 0.000 1.332 45 C CA -0.773 58.489 59.018 0.408 0.000 1.200 45 C CB 1.148 29.017 27.740 0.216 0.000 1.440 45 C HN -0.055 nan 8.230 nan 0.000 0.458 46 V N 0.896 120.915 119.914 0.175 0.000 2.760 46 V HA 0.808 4.928 4.120 -0.000 0.000 0.309 46 V C -0.512 175.617 176.094 0.059 0.000 1.077 46 V CA -0.419 61.913 62.300 0.054 0.000 0.910 46 V CB 1.703 33.487 31.823 -0.065 0.000 1.008 46 V HN 0.959 nan 8.190 nan 0.000 0.424 47 V N 5.169 125.104 119.914 0.036 0.000 2.604 47 V HA 0.579 4.699 4.120 -0.000 0.000 0.305 47 V C -0.565 175.523 176.094 -0.010 0.000 1.043 47 V CA -0.590 61.719 62.300 0.014 0.000 0.888 47 V CB 1.988 33.814 31.823 0.005 0.000 0.995 47 V HN 0.655 nan 8.190 nan 0.000 0.429 48 L N 3.748 124.958 121.223 -0.022 0.000 2.349 48 L HA 0.822 5.162 4.340 -0.000 0.000 0.278 48 L C 0.429 177.266 176.870 -0.055 0.000 0.996 48 L CA -0.300 54.517 54.840 -0.039 0.000 0.825 48 L CB 1.900 43.939 42.059 -0.033 0.000 1.243 48 L HN 0.803 nan 8.230 nan 0.000 0.412 49 G N 1.881 110.640 108.800 -0.068 0.000 2.448 49 G HA2 0.683 4.643 3.960 -0.000 0.000 0.324 49 G HA3 0.683 4.643 3.960 -0.000 0.000 0.324 49 G C -1.166 173.677 174.900 -0.095 0.000 1.203 49 G CA -0.303 44.748 45.100 -0.080 0.000 0.954 49 G HN 0.635 nan 8.290 nan 0.000 0.480 50 C N 0.407 119.647 119.300 -0.099 0.000 2.994 50 C HA 0.705 5.165 4.460 -0.000 0.000 0.305 50 C C -0.098 174.830 174.990 -0.105 0.000 1.251 50 C CA -1.022 57.924 59.018 -0.120 0.000 1.478 50 C CB 1.630 29.283 27.740 -0.145 0.000 1.922 50 C HN 0.991 nan 8.230 nan 0.000 0.472 51 E N 0.870 121.005 120.200 -0.109 0.000 2.227 51 E HA 0.725 5.075 4.350 -0.000 0.000 0.268 51 E C -1.017 175.533 176.600 -0.083 0.000 0.990 51 E CA -0.733 55.614 56.400 -0.088 0.000 0.856 51 E CB 1.093 30.743 29.700 -0.083 0.000 1.159 51 E HN 0.571 nan 8.360 nan 0.000 0.401 52 R N 1.656 122.118 120.500 -0.063 0.000 2.393 52 R HA 0.341 4.681 4.340 -0.000 0.000 0.315 52 R C -0.024 176.250 176.300 -0.042 0.000 0.952 52 R CA -0.839 55.230 56.100 -0.052 0.000 0.842 52 R CB 1.730 32.006 30.300 -0.039 0.000 1.163 52 R HN 0.461 nan 8.270 nan 0.000 0.450 53 R N 0.622 121.098 120.500 -0.040 0.000 2.905 53 R HA 0.041 4.381 4.340 -0.000 0.000 0.273 53 R C -0.016 176.270 176.300 -0.023 0.000 1.033 53 R CA 0.563 56.644 56.100 -0.031 0.000 1.182 53 R CB 0.532 30.817 30.300 -0.025 0.000 1.097 53 R HN 0.535 nan 8.270 nan 0.000 0.504 54 S N -0.619 115.070 115.700 -0.019 0.000 3.009 54 S HA 0.047 4.517 4.470 -0.000 0.000 0.254 54 S C 0.833 175.426 174.600 -0.012 0.000 1.004 54 S CA -0.338 57.853 58.200 -0.015 0.000 1.119 54 S CB 0.869 64.059 63.200 -0.016 0.000 1.075 54 S HN 0.696 nan 8.310 nan 0.000 0.618 55 T N 2.465 117.012 114.554 -0.011 0.000 2.685 55 T HA -0.057 4.293 4.350 -0.000 0.000 0.268 55 T C 0.204 174.899 174.700 -0.007 0.000 1.034 55 T CA 1.242 63.337 62.100 -0.009 0.000 1.149 55 T CB -0.072 68.791 68.868 -0.008 0.000 0.860 55 T HN 0.154 nan 8.240 nan 0.000 0.449 56 L N 0.855 122.075 121.223 -0.006 0.000 2.476 56 L HA 0.531 4.871 4.340 -0.000 0.000 0.269 56 L C -0.531 176.336 176.870 -0.005 0.000 0.965 56 L CA -1.003 53.834 54.840 -0.004 0.000 0.845 56 L CB 1.816 43.873 42.059 -0.003 0.000 1.259 56 L HN -0.118 nan 8.230 nan 0.000 0.403 57 K N 4.328 124.725 120.400 -0.005 0.000 2.535 57 K HA 0.611 4.931 4.320 -0.000 0.000 0.253 57 K C -0.734 175.864 176.600 -0.003 0.000 0.953 57 K CA -0.353 55.931 56.287 -0.004 0.000 0.863 57 K CB 1.449 33.946 32.500 -0.006 0.000 1.111 57 K HN 0.504 nan 8.250 nan 0.000 0.431 58 L N 3.401 124.623 121.223 -0.002 0.000 4.549 58 L HA 0.078 4.418 4.340 -0.000 0.000 0.470 58 L C -0.427 176.444 176.870 0.000 0.000 1.033 58 L CA 0.252 55.091 54.840 -0.001 0.000 1.727 58 L CB -0.295 41.763 42.059 -0.001 0.000 1.509 58 L HN 0.602 nan 8.230 nan 0.000 0.561 59 Q N -0.259 119.541 119.800 0.000 0.000 2.527 59 Q HA 0.254 4.594 4.340 -0.000 0.000 0.189 59 Q C -0.390 175.611 176.000 0.003 0.000 1.116 59 Q CA 0.157 55.962 55.803 0.002 0.000 1.169 59 Q CB 0.555 29.294 28.738 0.002 0.000 1.211 59 Q HN 0.178 nan 8.270 nan 0.000 0.649 60 D N 0.312 120.714 120.400 0.004 0.000 2.443 60 D HA 0.061 4.701 4.640 -0.000 0.000 0.281 60 D C -0.384 175.919 176.300 0.006 0.000 1.210 60 D CA -0.330 53.673 54.000 0.005 0.000 0.875 60 D CB 0.201 41.004 40.800 0.005 0.000 1.125 60 D HN 0.544 nan 8.370 nan 0.000 0.503 61 T N 1.070 115.627 114.554 0.005 0.000 3.978 61 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 61 T C 2.246 176.950 174.700 0.007 0.000 1.163 61 T CA 0.552 62.655 62.100 0.005 0.000 1.284 61 T CB -1.584 67.285 68.868 0.003 0.000 1.032 61 T HN 0.638 nan 8.240 nan 0.000 0.590 62 I N -1.428 119.149 120.570 0.011 0.000 2.605 62 I HA -0.319 3.851 4.170 -0.000 0.000 0.236 62 I C 0.996 177.122 176.117 0.015 0.000 0.907 62 I CA 1.633 62.941 61.300 0.012 0.000 1.252 62 I CB -2.707 35.299 38.000 0.011 0.000 0.960 62 I HN 0.248 nan 8.210 nan 0.000 0.406 63 T N 5.298 119.861 114.554 0.014 0.000 2.819 63 T HA 0.052 4.402 4.350 -0.000 0.000 0.282 63 T C -1.826 172.888 174.700 0.024 0.000 1.013 63 T CA -0.306 61.804 62.100 0.018 0.000 1.159 63 T CB -0.431 68.445 68.868 0.015 0.000 1.007 63 T HN 0.461 nan 8.240 nan 0.000 0.514 64 P HA 0.045 nan 4.420 nan 0.000 0.260 64 P C -0.193 177.137 177.300 0.051 0.000 1.172 64 P CA -0.155 62.972 63.100 0.046 0.000 0.760 64 P CB 0.343 32.078 31.700 0.058 0.000 0.773 65 S N 2.073 117.802 115.700 0.047 0.000 2.616 65 S HA 0.303 4.773 4.470 -0.000 0.000 0.277 65 S C 1.169 175.804 174.600 0.059 0.000 1.234 65 S CA -0.695 57.526 58.200 0.035 0.000 1.028 65 S CB 1.871 65.083 63.200 0.020 0.000 0.988 65 S HN 0.164 nan 8.310 nan 0.000 0.522 66 K N 1.154 121.561 120.400 0.013 0.000 2.032 66 K HA 0.046 4.366 4.320 -0.000 0.000 0.209 66 K C 0.245 176.869 176.600 0.040 0.000 1.048 66 K CA 0.997 57.271 56.287 -0.022 0.000 0.927 66 K CB -0.557 31.835 32.500 -0.180 0.000 0.712 66 K HN 0.621 nan 8.250 nan 0.000 0.441 67 V N 1.378 121.302 119.914 0.016 0.000 2.488 67 V HA 0.176 4.296 4.120 -0.000 0.000 0.277 67 V C -0.213 175.913 176.094 0.053 0.000 1.046 67 V CA -0.314 62.005 62.300 0.031 0.000 0.986 67 V CB 1.347 33.173 31.823 0.005 0.000 0.989 67 V HN 0.112 nan 8.190 nan 0.000 0.475 68 S N 4.367 120.107 115.700 0.066 0.000 2.536 68 S HA 0.552 5.022 4.470 -0.000 0.000 0.298 68 S C -0.566 174.054 174.600 0.034 0.000 1.083 68 S CA -1.053 57.179 58.200 0.054 0.000 0.995 68 S CB 1.696 64.934 63.200 0.062 0.000 1.058 68 S HN 0.676 nan 8.310 nan 0.000 0.488 69 K N 1.932 122.350 120.400 0.029 0.000 2.227 69 K HA 0.366 4.686 4.320 -0.000 0.000 0.280 69 K C 0.229 176.839 176.600 0.017 0.000 1.041 69 K CA -0.614 55.686 56.287 0.023 0.000 0.905 69 K CB 0.656 33.176 32.500 0.033 0.000 1.068 69 K HN 0.354 nan 8.250 nan 0.000 0.470 70 I N 0.738 121.309 120.570 0.001 0.000 2.585 70 I HA 0.040 4.210 4.170 -0.000 0.000 0.254 70 I C 0.568 176.698 176.117 0.023 0.000 1.129 70 I CA 1.065 62.366 61.300 0.001 0.000 1.455 70 I CB -0.521 37.466 38.000 -0.023 0.000 1.111 70 I HN 0.670 nan 8.210 nan 0.000 0.433 71 D N -1.310 119.107 120.400 0.028 0.000 2.626 71 D HA 0.171 4.811 4.640 -0.000 0.000 0.278 71 D C 0.921 177.312 176.300 0.153 0.000 1.211 71 D CA 0.218 54.289 54.000 0.118 0.000 0.903 71 D CB 1.650 42.597 40.800 0.245 0.000 1.408 71 D HN -0.074 nan 8.370 nan 0.000 0.454 72 S N -0.034 115.793 115.700 0.211 0.000 2.465 72 S HA -0.228 4.242 4.470 -0.000 0.000 0.241 72 S C 1.289 176.030 174.600 0.236 0.000 1.000 72 S CA 1.575 59.880 58.200 0.175 0.000 0.964 72 S CB -0.536 62.737 63.200 0.123 0.000 0.763 72 S HN 0.643 nan 8.310 nan 0.000 0.512 73 H N -0.713 118.396 119.070 0.066 0.000 2.893 73 H HA 0.588 5.144 4.556 0.000 0.000 0.270 73 H C -0.336 175.058 175.328 0.111 0.000 1.095 73 H CA -0.464 55.646 56.048 0.103 0.000 1.186 73 H CB -0.378 29.449 29.762 0.108 0.000 1.562 73 H HN 0.311 nan 8.280 nan 0.000 0.536 74 V N 1.895 121.636 119.914 -0.288 0.000 2.808 74 V HA 0.469 4.589 4.120 -0.000 0.000 0.308 74 V C -0.096 175.938 176.094 -0.100 0.000 1.099 74 V CA -0.897 61.244 62.300 -0.265 0.000 0.920 74 V CB 2.124 33.685 31.823 -0.437 0.000 1.014 74 V HN 0.253 nan 8.190 nan 0.000 0.425 75 V N 2.475 122.358 119.914 -0.051 0.000 2.960 75 V HA 0.872 4.992 4.120 -0.000 0.000 0.315 75 V C -0.915 175.176 176.094 -0.006 0.000 1.087 75 V CA -0.996 61.296 62.300 -0.014 0.000 0.982 75 V CB 2.132 33.960 31.823 0.008 0.000 1.039 75 V HN 0.855 nan 8.190 nan 0.000 0.437 76 L N 2.929 124.161 121.223 0.015 0.000 2.438 76 L HA 0.864 5.204 4.340 -0.000 0.000 0.270 76 L C -0.125 176.793 176.870 0.080 0.000 0.972 76 L CA -0.008 54.852 54.840 0.034 0.000 0.831 76 L CB 2.078 44.150 42.059 0.021 0.000 1.273 76 L HN 1.129 nan 8.230 nan 0.000 0.405 77 S N 3.172 118.917 115.700 0.074 0.000 2.648 77 S HA 0.880 5.350 4.470 -0.000 0.000 0.305 77 S C -0.643 174.041 174.600 0.140 0.000 1.094 77 S CA -0.589 57.655 58.200 0.073 0.000 0.983 77 S CB 1.945 65.122 63.200 -0.038 0.000 1.101 77 S HN 0.706 nan 8.310 nan 0.000 0.514 78 F N -1.789 118.135 119.950 -0.043 0.000 2.789 78 F HA 0.883 5.410 4.527 -0.000 0.000 0.319 78 F C -1.190 174.585 175.800 -0.040 0.000 1.168 78 F CA -0.894 57.079 58.000 -0.045 0.000 0.934 78 F CB 1.213 40.189 39.000 -0.040 0.000 1.375 78 F HN 0.577 nan 8.300 nan 0.000 0.480 79 S N 0.194 115.925 115.700 0.052 0.000 2.572 79 S HA 0.824 5.294 4.470 -0.000 0.000 0.274 79 S C -0.289 174.432 174.600 0.202 0.000 1.150 79 S CA -0.140 58.040 58.200 -0.033 0.000 0.944 79 S CB 1.171 64.327 63.200 -0.074 0.000 1.071 79 S HN 1.741 nan 8.310 nan 0.000 0.479 80 G N 1.705 110.631 108.800 0.210 0.000 2.260 80 G HA2 0.051 4.011 3.960 -0.000 0.000 0.250 80 G HA3 0.051 4.011 3.960 -0.000 0.000 0.250 80 G C -1.706 173.331 174.900 0.229 0.000 1.340 80 G CA -1.144 44.071 45.100 0.192 0.000 1.056 80 G HN 0.691 nan 8.290 nan 0.000 0.471 81 L N 2.030 123.341 121.223 0.147 0.000 2.500 81 L HA 0.156 4.496 4.340 -0.000 0.000 0.272 81 L C 1.804 178.720 176.870 0.075 0.000 1.149 81 L CA -0.125 54.773 54.840 0.097 0.000 0.897 81 L CB 0.224 42.307 42.059 0.040 0.000 1.178 81 L HN 0.640 nan 8.230 nan 0.000 0.473 82 N N 2.796 121.569 118.700 0.121 0.000 2.025 82 N HA -0.220 4.520 4.740 -0.000 0.000 0.194 82 N C 1.879 177.330 175.510 -0.099 0.000 1.044 82 N CA 1.265 54.347 53.050 0.053 0.000 0.851 82 N CB 0.006 38.582 38.487 0.148 0.000 1.036 82 N HN 0.834 nan 8.380 nan 0.000 0.422 83 A N 1.674 124.472 122.820 -0.037 0.000 1.927 83 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 83 A C 1.686 179.227 177.584 -0.072 0.000 1.185 83 A CA 2.034 54.041 52.037 -0.049 0.000 0.639 83 A CB -0.540 18.442 19.000 -0.029 0.000 0.820 83 A HN 0.225 nan 8.150 nan 0.000 0.451 84 D N -0.385 119.974 120.400 -0.068 0.000 2.117 84 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 84 D C 2.490 178.771 176.300 -0.030 0.000 0.982 84 D CA 1.712 55.706 54.000 -0.011 0.000 0.828 84 D CB -0.415 40.408 40.800 0.040 0.000 0.967 84 D HN 0.605 nan 8.370 nan 0.000 0.464 85 S N 0.553 116.083 115.700 -0.283 0.000 2.400 85 S HA -0.175 4.295 4.470 -0.000 0.000 0.232 85 S C 1.910 176.299 174.600 -0.353 0.000 1.025 85 S CA 0.663 58.533 58.200 -0.550 0.000 0.993 85 S CB -0.239 62.025 63.200 -1.561 0.000 0.808 85 S HN 0.173 nan 8.310 nan 0.000 0.478 86 R N 0.242 120.599 120.500 -0.238 0.000 2.081 86 R HA -0.013 4.327 4.340 -0.000 0.000 0.235 86 R C 2.096 178.355 176.300 -0.068 0.000 1.131 86 R CA 1.507 57.530 56.100 -0.127 0.000 0.960 86 R CB -0.686 29.568 30.300 -0.076 0.000 0.856 86 R HN 0.404 nan 8.270 nan 0.000 0.436 87 I N 1.213 121.769 120.570 -0.023 0.000 2.127 87 I HA -0.251 3.919 4.170 -0.000 0.000 0.241 87 I C 2.380 178.487 176.117 -0.015 0.000 1.075 87 I CA 1.247 62.571 61.300 0.039 0.000 1.334 87 I CB -0.835 37.256 38.000 0.152 0.000 1.040 87 I HN 0.125 nan 8.210 nan 0.000 0.405 88 L N -0.368 120.783 121.223 -0.119 0.000 2.012 88 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 88 L C 2.543 179.332 176.870 -0.134 0.000 1.073 88 L CA 1.370 56.053 54.840 -0.261 0.000 0.748 88 L CB -0.505 41.290 42.059 -0.440 0.000 0.891 88 L HN 0.204 nan 8.230 nan 0.000 0.431 89 I N -0.218 120.282 120.570 -0.116 0.000 2.127 89 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 89 I C 2.615 178.721 176.117 -0.018 0.000 1.075 89 I CA 1.595 62.858 61.300 -0.063 0.000 1.334 89 I CB -0.448 37.513 38.000 -0.065 0.000 1.040 89 I HN 0.318 nan 8.210 nan 0.000 0.405 90 E N 1.873 122.066 120.200 -0.011 0.000 2.049 90 E HA -0.246 4.104 4.350 -0.000 0.000 0.198 90 E C 2.099 178.723 176.600 0.041 0.000 1.007 90 E CA 1.774 58.183 56.400 0.015 0.000 0.809 90 E CB -0.132 29.579 29.700 0.019 0.000 0.749 90 E HN 0.265 nan 8.360 nan 0.000 0.450 91 K N -0.329 120.108 120.400 0.061 0.000 2.152 91 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 91 K C 2.085 178.812 176.600 0.211 0.000 1.048 91 K CA 1.084 57.457 56.287 0.143 0.000 0.933 91 K CB -0.187 32.400 32.500 0.144 0.000 0.721 91 K HN 0.245 nan 8.250 nan 0.000 0.447 92 A N 1.394 124.300 122.820 0.143 0.000 1.898 92 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 92 A C 2.021 179.615 177.584 0.017 0.000 1.183 92 A CA 0.886 52.992 52.037 0.115 0.000 0.622 92 A CB -0.259 18.779 19.000 0.064 0.000 0.824 92 A HN 0.183 nan 8.150 nan 0.000 0.444 93 R N -0.567 119.945 120.500 0.019 0.000 2.120 93 R HA -0.065 4.275 4.340 -0.000 0.000 0.234 93 R C 1.890 178.193 176.300 0.005 0.000 1.123 93 R CA 1.339 57.446 56.100 0.012 0.000 0.975 93 R CB -0.399 29.911 30.300 0.016 0.000 0.866 93 R HN 0.395 nan 8.270 nan 0.000 0.446 94 V N 0.613 120.529 119.914 0.003 0.000 2.346 94 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 94 V C 2.120 178.185 176.094 -0.048 0.000 1.037 94 V CA 1.744 64.041 62.300 -0.006 0.000 1.029 94 V CB -0.296 31.536 31.823 0.015 0.000 0.663 94 V HN 0.221 nan 8.190 nan 0.000 0.454 95 E N 0.903 121.021 120.200 -0.136 0.000 2.265 95 E HA -0.135 4.215 4.350 -0.000 0.000 0.196 95 E C 1.959 178.495 176.600 -0.106 0.000 0.996 95 E CA 1.378 57.613 56.400 -0.274 0.000 0.832 95 E CB -0.279 28.877 29.700 -0.906 0.000 0.756 95 E HN 0.533 nan 8.360 nan 0.000 0.491 96 A N 0.266 123.056 122.820 -0.051 0.000 1.854 96 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 96 A C 2.099 179.712 177.584 0.048 0.000 1.192 96 A CA 1.313 53.361 52.037 0.018 0.000 0.611 96 A CB -0.451 18.567 19.000 0.030 0.000 0.832 96 A HN 0.204 nan 8.150 nan 0.000 0.442 97 Q N -0.133 119.683 119.800 0.027 0.000 2.124 97 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 97 Q C 2.407 178.419 176.000 0.019 0.000 0.977 97 Q CA 1.627 57.445 55.803 0.025 0.000 0.850 97 Q CB -0.774 27.973 28.738 0.015 0.000 0.901 97 Q HN 0.645 nan 8.270 nan 0.000 0.429 98 S N 0.021 115.727 115.700 0.010 0.000 2.368 98 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 98 S C 1.910 176.510 174.600 -0.000 0.000 1.030 98 S CA 1.093 59.292 58.200 -0.002 0.000 0.999 98 S CB -0.242 62.949 63.200 -0.015 0.000 0.844 98 S HN 0.486 nan 8.310 nan 0.000 0.459 99 H N 1.234 120.259 119.070 -0.074 0.000 2.353 99 H HA 0.033 4.589 4.556 0.000 0.000 0.300 99 H C 2.272 177.541 175.328 -0.099 0.000 1.090 99 H CA 1.728 57.708 56.048 -0.115 0.000 1.327 99 H CB -0.099 29.562 29.762 -0.168 0.000 1.383 99 H HN 0.420 nan 8.280 nan 0.000 0.508 100 R N -0.202 120.346 120.500 0.079 0.000 2.096 100 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 100 R C 2.484 178.758 176.300 -0.043 0.000 1.127 100 R CA 1.134 57.250 56.100 0.026 0.000 0.968 100 R CB -0.242 30.077 30.300 0.032 0.000 0.861 100 R HN 0.183 nan 8.270 nan 0.000 0.440 101 L N 0.787 121.985 121.223 -0.041 0.000 2.141 101 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 101 L C 1.984 178.808 176.870 -0.077 0.000 1.094 101 L CA 2.165 56.975 54.840 -0.049 0.000 0.763 101 L CB -0.422 41.618 42.059 -0.032 0.000 0.908 101 L HN 0.299 nan 8.230 nan 0.000 0.437 102 T N -5.182 109.299 114.554 -0.122 0.000 2.990 102 T HA 0.153 4.503 4.350 -0.000 0.000 0.250 102 T C 1.355 175.944 174.700 -0.184 0.000 1.041 102 T CA 0.019 62.038 62.100 -0.135 0.000 1.010 102 T CB 0.081 68.875 68.868 -0.123 0.000 1.003 102 T HN 0.121 nan 8.240 nan 0.000 0.499 103 L N 0.517 121.575 121.223 -0.275 0.000 2.701 103 L HA 0.425 4.765 4.340 -0.000 0.000 0.238 103 L C 0.553 177.323 176.870 -0.167 0.000 1.106 103 L CA 0.561 55.230 54.840 -0.284 0.000 0.898 103 L CB -0.920 40.811 42.059 -0.547 0.000 1.188 103 L HN 0.403 nan 8.230 nan 0.000 0.508 104 E N 1.432 121.554 120.200 -0.129 0.000 2.320 104 E HA -0.228 4.122 4.350 -0.000 0.000 0.234 104 E C -0.511 176.058 176.600 -0.051 0.000 1.183 104 E CA 0.547 56.904 56.400 -0.072 0.000 0.713 104 E CB -0.741 28.924 29.700 -0.058 0.000 1.226 104 E HN 0.306 nan 8.360 nan 0.000 0.382 105 D N -0.803 119.578 120.400 -0.032 0.000 2.711 105 D HA 0.130 4.770 4.640 -0.000 0.000 0.204 105 D C -2.717 173.640 176.300 0.096 0.000 1.257 105 D CA -1.189 52.816 54.000 0.009 0.000 0.808 105 D CB 1.342 42.149 40.800 0.013 0.000 1.780 105 D HN -0.219 nan 8.370 nan 0.000 0.537 106 P HA 0.069 nan 4.420 nan 0.000 0.269 106 P C 0.286 177.587 177.300 0.002 0.000 1.217 106 P CA -0.485 62.621 63.100 0.011 0.000 0.783 106 P CB 0.402 31.962 31.700 -0.233 0.000 0.898 107 V N -0.714 119.150 119.914 -0.082 0.000 2.999 107 V HA 0.222 4.342 4.120 -0.000 0.000 0.307 107 V C 0.804 176.912 176.094 0.023 0.000 1.084 107 V CA -0.107 61.995 62.300 -0.329 0.000 1.155 107 V CB -0.632 31.057 31.823 -0.224 0.000 0.975 107 V HN 0.777 nan 8.190 nan 0.000 0.490 108 T N 1.208 115.742 114.554 -0.033 0.000 2.754 108 T HA 0.378 4.728 4.350 -0.000 0.000 0.286 108 T C 1.011 175.746 174.700 0.058 0.000 0.997 108 T CA 0.005 62.149 62.100 0.075 0.000 0.982 108 T CB 1.274 70.185 68.868 0.072 0.000 1.027 108 T HN 0.542 nan 8.240 nan 0.000 0.529 109 V N 0.541 120.485 119.914 0.049 0.000 2.591 109 V HA -0.043 4.077 4.120 -0.000 0.000 0.249 109 V C 2.876 178.882 176.094 -0.145 0.000 1.053 109 V CA 1.534 63.829 62.300 -0.009 0.000 1.068 109 V CB -0.872 30.992 31.823 0.069 0.000 0.689 109 V HN 0.966 nan 8.190 nan 0.000 0.462 110 E N -0.089 120.006 120.200 -0.174 0.000 2.106 110 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 110 E C 2.117 178.562 176.600 -0.259 0.000 0.984 110 E CA 1.582 57.713 56.400 -0.448 0.000 0.806 110 E CB -0.152 29.460 29.700 -0.147 0.000 0.750 110 E HN 0.691 nan 8.360 nan 0.000 0.458 111 Y N 1.361 121.544 120.300 -0.195 0.000 2.092 111 Y HA -0.207 4.343 4.550 0.000 0.000 0.282 111 Y C 2.367 178.161 175.900 -0.177 0.000 1.126 111 Y CA 1.622 59.624 58.100 -0.164 0.000 1.111 111 Y CB -0.642 37.719 38.460 -0.166 0.000 0.987 111 Y HN 0.035 nan 8.280 nan 0.000 0.489 112 L N 0.016 121.223 121.223 -0.026 0.000 2.137 112 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 112 L C 1.863 178.622 176.870 -0.185 0.000 1.085 112 L CA 2.679 57.471 54.840 -0.080 0.000 0.760 112 L CB -1.302 40.738 42.059 -0.032 0.000 0.893 112 L HN 0.431 nan 8.230 nan 0.000 0.434 113 T N -0.561 113.826 114.554 -0.278 0.000 2.732 113 T HA -0.183 4.167 4.350 -0.000 0.000 0.261 113 T C 1.882 176.238 174.700 -0.573 0.000 1.040 113 T CA 1.417 63.309 62.100 -0.347 0.000 1.145 113 T CB -0.121 68.520 68.868 -0.379 0.000 0.866 113 T HN 0.339 nan 8.240 nan 0.000 0.427 114 R N -0.269 119.780 120.500 -0.751 0.000 2.139 114 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 114 R C 2.205 178.143 176.300 -0.603 0.000 1.145 114 R CA 1.528 57.070 56.100 -0.930 0.000 0.976 114 R CB -0.501 29.440 30.300 -0.598 0.000 0.866 114 R HN 0.494 nan 8.270 nan 0.000 0.449 115 Y N 0.310 120.232 120.300 -0.630 0.000 2.109 115 Y HA -0.182 4.368 4.550 0.000 0.000 0.285 115 Y C 2.020 177.712 175.900 -0.347 0.000 1.131 115 Y CA 1.822 59.636 58.100 -0.477 0.000 1.121 115 Y CB -0.615 37.567 38.460 -0.464 0.000 0.987 115 Y HN -0.126 nan 8.280 nan 0.000 0.495 116 V N 1.001 120.678 119.914 -0.395 0.000 2.282 116 V HA -0.404 3.716 4.120 -0.000 0.000 0.249 116 V C 2.719 178.535 176.094 -0.464 0.000 1.057 116 V CA 2.092 64.124 62.300 -0.447 0.000 1.032 116 V CB -1.815 29.848 31.823 -0.266 0.000 0.645 116 V HN 0.606 nan 8.190 nan 0.000 0.447 117 A N 0.489 123.061 122.820 -0.413 0.000 1.883 117 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 117 A C 2.470 179.886 177.584 -0.281 0.000 1.186 117 A CA 2.119 53.968 52.037 -0.314 0.000 0.624 117 A CB -1.387 17.400 19.000 -0.355 0.000 0.822 117 A HN 0.555 nan 8.150 nan 0.000 0.444 118 G N -0.525 108.070 108.800 -0.341 0.000 2.469 118 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 118 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 118 G C 1.517 176.275 174.900 -0.236 0.000 1.150 118 G CA 1.405 46.353 45.100 -0.255 0.000 0.763 118 G HN 0.355 nan 8.290 nan 0.000 0.561 119 V N 0.364 120.041 119.914 -0.394 0.000 2.295 119 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 119 V C 2.876 178.912 176.094 -0.098 0.000 1.049 119 V CA 2.317 64.449 62.300 -0.279 0.000 1.024 119 V CB -0.725 30.796 31.823 -0.505 0.000 0.648 119 V HN 0.422 nan 8.190 nan 0.000 0.447 120 Q N -0.656 118.982 119.800 -0.269 0.000 2.061 120 Q HA -0.264 4.076 4.340 -0.000 0.000 0.204 120 Q C 2.486 178.533 176.000 0.079 0.000 0.984 120 Q CA 1.775 57.498 55.803 -0.134 0.000 0.846 120 Q CB -0.308 28.302 28.738 -0.212 0.000 0.902 120 Q HN 0.554 nan 8.270 nan 0.000 0.421 121 Q N 1.211 121.016 119.800 0.007 0.000 2.030 121 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 121 Q C 2.025 178.067 176.000 0.070 0.000 0.986 121 Q CA 1.568 57.391 55.803 0.033 0.000 0.843 121 Q CB -0.252 28.486 28.738 -0.001 0.000 0.904 121 Q HN 0.271 nan 8.270 nan 0.000 0.420 122 R N -0.752 119.795 120.500 0.078 0.000 2.117 122 R HA -0.196 4.144 4.340 -0.000 0.000 0.243 122 R C 1.819 178.167 176.300 0.081 0.000 1.143 122 R CA 1.643 57.781 56.100 0.064 0.000 0.968 122 R CB -0.308 30.027 30.300 0.059 0.000 0.863 122 R HN 0.315 nan 8.270 nan 0.000 0.444 123 Y N -0.135 120.196 120.300 0.052 0.000 2.632 123 Y HA -0.078 4.472 4.550 -0.000 0.000 0.301 123 Y C 2.247 178.151 175.900 0.007 0.000 1.172 123 Y CA 1.470 59.604 58.100 0.056 0.000 1.328 123 Y CB 0.163 38.721 38.460 0.163 0.000 1.016 123 Y HN 0.235 nan 8.280 nan 0.000 0.529 124 T N -2.606 112.018 114.554 0.116 0.000 3.060 124 T HA -0.019 4.331 4.350 -0.000 0.000 0.249 124 T C 0.859 175.526 174.700 -0.055 0.000 1.079 124 T CA 0.303 62.416 62.100 0.021 0.000 1.013 124 T CB -0.065 68.806 68.868 0.004 0.000 0.975 124 T HN 0.486 nan 8.240 nan 0.000 0.518 125 Q N 0.413 120.182 119.800 -0.052 0.000 2.248 125 Q HA 0.495 4.835 4.340 -0.000 0.000 0.324 125 Q C -1.173 174.776 176.000 -0.086 0.000 0.867 125 Q CA -0.610 55.143 55.803 -0.085 0.000 1.101 125 Q CB 0.703 29.394 28.738 -0.079 0.000 1.328 125 Q HN 0.178 nan 8.270 nan 0.000 0.408 126 S N -0.080 115.556 115.700 -0.106 0.000 2.526 126 S HA 0.776 5.246 4.470 -0.000 0.000 0.293 126 S C 0.048 174.566 174.600 -0.136 0.000 1.092 126 S CA -0.448 57.672 58.200 -0.134 0.000 0.980 126 S CB 1.729 64.807 63.200 -0.203 0.000 1.048 126 S HN 0.522 nan 8.310 nan 0.000 0.483 127 G N 0.130 108.848 108.800 -0.136 0.000 2.527 127 G HA2 0.446 4.406 3.960 -0.000 0.000 0.248 127 G HA3 0.446 4.406 3.960 -0.000 0.000 0.248 127 G C 1.048 175.853 174.900 -0.159 0.000 1.231 127 G CA 0.117 45.121 45.100 -0.159 0.000 0.838 127 G HN 1.546 nan 8.290 nan 0.000 0.570 128 G N -1.508 107.169 108.800 -0.205 0.000 2.203 128 G HA2 0.077 4.037 3.960 -0.000 0.000 0.263 128 G HA3 0.077 4.037 3.960 -0.000 0.000 0.263 128 G C 0.267 175.228 174.900 0.102 0.000 1.012 128 G CA 1.140 46.215 45.100 -0.042 0.000 0.749 128 G HN 2.113 nan 8.290 nan 0.000 0.512 129 V N -3.369 116.549 119.914 0.008 0.000 2.971 129 V HA 0.933 5.053 4.120 -0.000 0.000 0.309 129 V C -0.176 175.933 176.094 0.026 0.000 1.130 129 V CA -0.944 61.358 62.300 0.004 0.000 0.964 129 V CB 1.751 33.495 31.823 -0.131 0.000 1.029 129 V HN 0.910 nan 8.190 nan 0.000 0.427 130 R N 2.601 123.127 120.500 0.042 0.000 2.598 130 R HA 0.836 5.176 4.340 -0.000 0.000 0.279 130 R C -2.844 173.471 176.300 0.025 0.000 0.984 130 R CA -1.777 54.339 56.100 0.026 0.000 0.999 130 R CB 1.246 31.552 30.300 0.009 0.000 1.114 130 R HN 0.498 nan 8.270 nan 0.000 0.493 131 P HA 0.001 nan 4.420 nan 0.000 0.271 131 P C -0.991 176.287 177.300 -0.037 0.000 1.233 131 P CA -0.093 63.049 63.100 0.069 0.000 0.789 131 P CB 0.288 32.035 31.700 0.078 0.000 0.951 132 F N 0.153 120.059 119.950 -0.072 0.000 2.456 132 F HA 0.284 4.811 4.527 -0.000 0.000 0.358 132 F C 1.740 177.509 175.800 -0.052 0.000 1.095 132 F CA 0.447 58.375 58.000 -0.119 0.000 1.216 132 F CB 0.015 38.895 39.000 -0.200 0.000 1.125 132 F HN 0.260 nan 8.300 nan 0.000 0.549 133 G N 3.538 112.399 108.800 0.102 0.000 3.541 133 G HA2 0.447 4.407 3.960 -0.000 0.000 0.253 133 G HA3 0.447 4.407 3.960 -0.000 0.000 0.253 133 G C -0.741 174.226 174.900 0.112 0.000 1.017 133 G CA -0.064 45.091 45.100 0.091 0.000 1.832 133 G HN 0.426 nan 8.290 nan 0.000 0.649 134 V N -0.653 119.336 119.914 0.125 0.000 3.147 134 V HA 0.717 4.837 4.120 -0.000 0.000 0.306 134 V C -0.393 175.746 176.094 0.075 0.000 1.209 134 V CA -0.836 61.532 62.300 0.114 0.000 1.023 134 V CB 2.281 34.140 31.823 0.061 0.000 1.059 134 V HN 0.228 nan 8.190 nan 0.000 0.435 135 S N 0.957 116.710 115.700 0.088 0.000 2.549 135 S HA 0.881 5.351 4.470 -0.000 0.000 0.280 135 S C -0.521 174.117 174.600 0.063 0.000 1.109 135 S CA -0.369 57.858 58.200 0.045 0.000 0.905 135 S CB 2.060 65.273 63.200 0.023 0.000 1.081 135 S HN 1.137 nan 8.310 nan 0.000 0.477 136 T N 0.606 115.177 114.554 0.029 0.000 2.906 136 T HA 0.765 5.115 4.350 -0.000 0.000 0.295 136 T C -1.219 173.490 174.700 0.015 0.000 1.075 136 T CA -0.796 61.330 62.100 0.043 0.000 1.005 136 T CB 0.860 69.743 68.868 0.025 0.000 1.136 136 T HN 0.406 nan 8.240 nan 0.000 0.498 137 L N 2.054 123.285 121.223 0.013 0.000 2.349 137 L HA 0.625 4.965 4.340 -0.000 0.000 0.278 137 L C -0.905 175.979 176.870 0.024 0.000 0.996 137 L CA -0.967 53.871 54.840 -0.003 0.000 0.825 137 L CB 1.573 43.602 42.059 -0.051 0.000 1.243 137 L HN 0.625 nan 8.230 nan 0.000 0.412 138 I N 2.959 123.563 120.570 0.057 0.000 2.465 138 I HA 0.761 4.931 4.170 -0.000 0.000 0.291 138 I C -0.240 175.913 176.117 0.060 0.000 1.014 138 I CA -0.374 60.955 61.300 0.048 0.000 1.093 138 I CB 2.101 40.129 38.000 0.045 0.000 1.267 138 I HN 0.638 nan 8.210 nan 0.000 0.431 139 A N 4.058 126.882 122.820 0.006 0.000 2.556 139 A HA 1.025 5.345 4.320 -0.000 0.000 0.294 139 A C -0.411 177.128 177.584 -0.076 0.000 1.091 139 A CA -0.214 51.804 52.037 -0.032 0.000 0.704 139 A CB 2.010 20.980 19.000 -0.050 0.000 1.300 139 A HN 0.971 nan 8.150 nan 0.000 0.406 140 G N -0.848 107.852 108.800 -0.166 0.000 2.323 140 G HA2 0.515 4.475 3.960 -0.000 0.000 0.291 140 G HA3 0.515 4.475 3.960 -0.000 0.000 0.291 140 G C -1.956 172.746 174.900 -0.331 0.000 1.278 140 G CA -0.623 44.390 45.100 -0.146 0.000 0.860 140 G HN 0.820 nan 8.290 nan 0.000 0.504 141 F N 1.092 121.094 119.950 0.088 0.000 2.518 141 F HA 0.437 4.964 4.527 0.000 0.000 0.323 141 F C -0.202 175.719 175.800 0.201 0.000 1.129 141 F CA -0.630 57.447 58.000 0.128 0.000 0.920 141 F CB 2.134 41.201 39.000 0.112 0.000 1.160 141 F HN 0.225 nan 8.300 nan 0.000 0.440 142 D N 4.113 124.692 120.400 0.299 0.000 2.449 142 D HA 0.047 4.687 4.640 -0.000 0.000 0.236 142 D C -2.115 174.321 176.300 0.227 0.000 1.149 142 D CA -1.023 53.123 54.000 0.244 0.000 0.878 142 D CB 0.447 41.347 40.800 0.168 0.000 1.198 142 D HN 0.208 nan 8.370 nan 0.000 0.446 143 P HA 0.013 nan 4.420 nan 0.000 0.229 143 P C -0.685 176.649 177.300 0.055 0.000 1.597 143 P CA 0.820 63.945 63.100 0.042 0.000 1.030 143 P CB 0.054 31.733 31.700 -0.035 0.000 1.897 144 D N 0.125 120.581 120.400 0.093 0.000 6.588 144 D HA -0.129 4.511 4.640 -0.000 0.000 0.295 144 D C -1.036 175.358 176.300 0.156 0.000 2.143 144 D CA -0.318 53.758 54.000 0.126 0.000 1.663 144 D CB -0.625 40.273 40.800 0.163 0.000 1.101 144 D HN 0.276 nan 8.370 nan 0.000 0.951 145 E N -0.189 120.196 120.200 0.307 0.000 4.743 145 E HA -0.173 4.177 4.350 -0.000 0.000 0.393 145 E C -2.430 174.322 176.600 0.254 0.000 0.776 145 E CA 0.313 56.865 56.400 0.254 0.000 1.154 145 E CB -0.081 29.706 29.700 0.146 0.000 0.655 145 E HN 0.267 nan 8.360 nan 0.000 0.358 146 P HA 0.070 nan 4.420 nan 0.000 0.269 146 P C -0.931 176.195 177.300 -0.291 0.000 1.215 146 P CA 0.286 63.141 63.100 -0.407 0.000 0.780 146 P CB 0.672 32.280 31.700 -0.152 0.000 0.898 147 K N 2.062 122.220 120.400 -0.405 0.000 2.427 147 K HA 0.585 4.905 4.320 -0.000 0.000 0.252 147 K C -0.869 175.651 176.600 -0.134 0.000 0.931 147 K CA -0.909 55.279 56.287 -0.164 0.000 0.793 147 K CB 2.211 34.713 32.500 0.004 0.000 1.211 147 K HN 0.398 nan 8.250 nan 0.000 0.426 148 L N 2.753 123.884 121.223 -0.154 0.000 2.476 148 L HA 0.502 4.842 4.340 -0.000 0.000 0.269 148 L C -1.913 174.852 176.870 -0.174 0.000 0.965 148 L CA -0.412 54.374 54.840 -0.091 0.000 0.845 148 L CB 1.227 43.237 42.059 -0.082 0.000 1.259 148 L HN 0.571 nan 8.230 nan 0.000 0.403 149 Y N 2.494 122.839 120.300 0.076 0.000 2.605 149 Y HA 0.717 5.267 4.550 0.000 0.000 0.343 149 Y C -0.519 175.453 175.900 0.120 0.000 1.036 149 Y CA -0.503 57.690 58.100 0.155 0.000 1.065 149 Y CB 2.046 40.595 38.460 0.149 0.000 1.288 149 Y HN 0.598 nan 8.280 nan 0.000 0.481 150 Q N 1.368 121.387 119.800 0.365 0.000 2.315 150 Q HA 0.538 4.878 4.340 -0.000 0.000 0.273 150 Q C -1.636 174.498 176.000 0.222 0.000 1.053 150 Q CA -0.699 55.208 55.803 0.173 0.000 0.817 150 Q CB 2.547 31.263 28.738 -0.038 0.000 1.326 150 Q HN 0.861 nan 8.270 nan 0.000 0.423 151 T N 0.024 114.649 114.554 0.118 0.000 2.916 151 T HA 0.758 5.108 4.350 -0.000 0.000 0.292 151 T C -0.674 174.056 174.700 0.049 0.000 1.055 151 T CA -0.647 61.515 62.100 0.103 0.000 1.009 151 T CB 1.990 70.871 68.868 0.022 0.000 1.118 151 T HN 0.677 nan 8.240 nan 0.000 0.497 152 E N 0.675 120.904 120.200 0.049 0.000 2.446 152 E HA 0.449 4.799 4.350 -0.000 0.000 0.276 152 E C -2.610 174.007 176.600 0.028 0.000 0.969 152 E CA -2.493 53.929 56.400 0.035 0.000 0.800 152 E CB 1.304 31.033 29.700 0.047 0.000 1.341 152 E HN 0.216 nan 8.360 nan 0.000 0.460 153 P HA -0.315 nan 4.420 nan 0.000 0.217 153 P C 1.543 178.873 177.300 0.049 0.000 1.158 153 P CA 2.630 65.765 63.100 0.059 0.000 0.887 153 P CB -0.033 31.710 31.700 0.072 0.000 0.792 154 S N -1.918 113.804 115.700 0.037 0.000 2.440 154 S HA -0.066 4.404 4.470 -0.000 0.000 0.240 154 S C 1.757 176.377 174.600 0.033 0.000 1.014 154 S CA 1.302 59.518 58.200 0.027 0.000 0.980 154 S CB -1.564 61.651 63.200 0.024 0.000 0.775 154 S HN 0.377 nan 8.310 nan 0.000 0.499 155 G N 0.484 109.305 108.800 0.034 0.000 2.159 155 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.227 155 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.227 155 G C 0.003 174.956 174.900 0.089 0.000 0.986 155 G CA 0.005 45.121 45.100 0.025 0.000 0.651 155 G HN 0.546 nan 8.290 nan 0.000 0.523 156 I N 0.877 121.513 120.570 0.111 0.000 2.472 156 I HA 0.572 4.742 4.170 -0.000 0.000 0.290 156 I C 0.586 176.856 176.117 0.256 0.000 1.016 156 I CA -0.731 60.668 61.300 0.165 0.000 1.348 156 I CB 0.954 39.013 38.000 0.098 0.000 1.417 156 I HN 0.305 nan 8.210 nan 0.000 0.521 157 Y N 3.214 123.552 120.300 0.064 0.000 2.615 157 Y HA 0.779 5.329 4.550 0.000 0.000 0.341 157 Y C -0.700 175.306 175.900 0.176 0.000 1.089 157 Y CA -1.416 56.756 58.100 0.120 0.000 1.049 157 Y CB 1.334 39.835 38.460 0.069 0.000 1.296 157 Y HN 0.640 nan 8.280 nan 0.000 0.470 158 S N -0.039 115.777 115.700 0.194 0.000 2.627 158 S HA 0.645 5.115 4.470 -0.000 0.000 0.268 158 S C -1.277 173.452 174.600 0.214 0.000 1.130 158 S CA -0.591 57.650 58.200 0.068 0.000 0.819 158 S CB 0.673 63.820 63.200 -0.088 0.000 1.100 158 S HN 1.507 nan 8.310 nan 0.000 0.465 159 S N -0.455 115.122 115.700 -0.205 0.000 2.651 159 S HA 0.876 5.346 4.470 -0.000 0.000 0.291 159 S C -1.422 172.935 174.600 -0.406 0.000 1.141 159 S CA -0.609 57.288 58.200 -0.506 0.000 1.027 159 S CB 0.286 62.914 63.200 -0.954 0.000 1.043 159 S HN 0.775 nan 8.310 nan 0.000 0.530 160 W N -0.398 120.709 121.300 -0.322 0.000 3.029 160 W HA 0.558 5.218 4.660 -0.000 0.000 0.339 160 W C 0.959 177.317 176.519 -0.268 0.000 1.198 160 W CA -0.798 56.401 57.345 -0.244 0.000 1.148 160 W CB 1.547 30.889 29.460 -0.197 0.000 1.451 160 W HN 0.649 nan 8.180 nan 0.000 0.564 161 S N 0.774 116.419 115.700 -0.091 0.000 2.439 161 S HA 0.475 4.945 4.470 -0.000 0.000 0.224 161 S C 0.267 174.597 174.600 -0.450 0.000 1.029 161 S CA 0.770 58.799 58.200 -0.285 0.000 0.946 161 S CB 0.135 63.077 63.200 -0.429 0.000 0.797 161 S HN 0.507 nan 8.310 nan 0.000 0.504 162 A N 0.651 123.282 122.820 -0.316 0.000 2.594 162 A HA 0.731 5.051 4.320 -0.000 0.000 0.296 162 A C -1.331 176.196 177.584 -0.095 0.000 1.056 162 A CA -0.601 51.292 52.037 -0.241 0.000 0.693 162 A CB 1.476 20.239 19.000 -0.396 0.000 1.278 162 A HN 0.078 nan 8.150 nan 0.000 0.408 163 Q N -0.012 119.681 119.800 -0.177 0.000 2.633 163 Q HA 0.789 5.129 4.340 -0.000 0.000 0.289 163 Q C -1.074 174.742 176.000 -0.307 0.000 0.940 163 Q CA 0.276 55.850 55.803 -0.380 0.000 0.785 163 Q CB 1.878 30.078 28.738 -0.896 0.000 1.467 163 Q HN 1.577 nan 8.270 nan 0.000 0.401 164 T N 1.348 115.699 114.554 -0.338 0.000 2.894 164 T HA 0.831 5.181 4.350 -0.000 0.000 0.309 164 T C -1.453 173.107 174.700 -0.234 0.000 1.208 164 T CA -0.245 61.719 62.100 -0.226 0.000 1.016 164 T CB 0.690 69.473 68.868 -0.142 0.000 1.192 164 T HN 0.771 nan 8.240 nan 0.000 0.491 165 I N -0.082 120.383 120.570 -0.174 0.000 2.994 165 I HA 0.925 5.095 4.170 -0.000 0.000 0.306 165 I C 0.231 176.285 176.117 -0.106 0.000 1.195 165 I CA -0.676 60.541 61.300 -0.140 0.000 1.001 165 I CB 1.762 39.685 38.000 -0.127 0.000 1.244 165 I HN 1.161 nan 8.210 nan 0.000 0.437 166 G N 3.048 111.802 108.800 -0.076 0.000 2.447 166 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.220 166 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.220 166 G C -0.782 174.086 174.900 -0.052 0.000 1.261 166 G CA -0.430 44.632 45.100 -0.064 0.000 1.000 166 G HN 1.210 nan 8.290 nan 0.000 0.515 167 R N 0.349 120.820 120.500 -0.048 0.000 2.491 167 R HA 0.478 4.818 4.340 -0.000 0.000 0.283 167 R C 0.746 177.021 176.300 -0.042 0.000 1.072 167 R CA 0.617 56.694 56.100 -0.038 0.000 1.048 167 R CB -0.226 30.053 30.300 -0.035 0.000 0.983 167 R HN 1.044 nan 8.270 nan 0.000 0.450 168 N N 0.220 118.901 118.700 -0.032 0.000 2.778 168 N HA -0.292 4.448 4.740 -0.000 0.000 0.249 168 N C 0.587 176.077 175.510 -0.034 0.000 1.069 168 N CA 1.050 54.082 53.050 -0.029 0.000 0.831 168 N CB -0.894 37.573 38.487 -0.034 0.000 1.142 168 N HN 0.869 nan 8.380 nan 0.000 0.573 169 S N -0.107 115.567 115.700 -0.043 0.000 2.419 169 S HA -0.173 4.297 4.470 -0.000 0.000 0.235 169 S C 1.688 176.267 174.600 -0.036 0.000 1.019 169 S CA 1.304 59.471 58.200 -0.056 0.000 0.982 169 S CB -0.044 63.110 63.200 -0.077 0.000 0.789 169 S HN 0.279 nan 8.310 nan 0.000 0.490 170 K N 1.504 121.891 120.400 -0.021 0.000 2.020 170 K HA -0.067 4.253 4.320 -0.000 0.000 0.212 170 K C 2.302 178.910 176.600 0.013 0.000 1.050 170 K CA 2.211 58.497 56.287 -0.002 0.000 0.929 170 K CB -1.203 31.299 32.500 0.004 0.000 0.714 170 K HN 0.501 nan 8.250 nan 0.000 0.443 171 T N -0.017 114.544 114.554 0.011 0.000 2.569 171 T HA -0.180 4.170 4.350 -0.000 0.000 0.263 171 T C 1.721 176.453 174.700 0.054 0.000 1.074 171 T CA 1.742 63.859 62.100 0.028 0.000 1.176 171 T CB -0.725 68.148 68.868 0.008 0.000 0.863 171 T HN 0.133 nan 8.240 nan 0.000 0.410 172 V N 1.899 121.828 119.914 0.025 0.000 2.546 172 V HA -0.234 3.886 4.120 -0.000 0.000 0.254 172 V C 2.547 178.706 176.094 0.109 0.000 1.076 172 V CA 2.353 64.681 62.300 0.047 0.000 1.087 172 V CB -0.595 31.209 31.823 -0.031 0.000 0.674 172 V HN 0.405 nan 8.190 nan 0.000 0.470 173 R N -0.594 119.937 120.500 0.052 0.000 2.066 173 R HA -0.191 4.149 4.340 -0.000 0.000 0.232 173 R C 2.265 178.619 176.300 0.089 0.000 1.131 173 R CA 2.003 58.130 56.100 0.045 0.000 0.955 173 R CB -0.294 30.007 30.300 0.001 0.000 0.851 173 R HN 0.548 nan 8.270 nan 0.000 0.432 174 E N 0.190 120.445 120.200 0.091 0.000 2.038 174 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 174 E C 1.511 178.177 176.600 0.109 0.000 1.000 174 E CA 1.640 58.093 56.400 0.087 0.000 0.803 174 E CB -0.485 29.263 29.700 0.079 0.000 0.750 174 E HN 0.347 nan 8.360 nan 0.000 0.448 175 F N 0.807 120.769 119.950 0.019 0.000 2.043 175 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 175 F C 1.850 177.677 175.800 0.045 0.000 1.118 175 F CA 1.774 59.790 58.000 0.027 0.000 1.202 175 F CB -0.416 38.595 39.000 0.018 0.000 0.965 175 F HN 0.013 nan 8.300 nan 0.000 0.482 176 L N 0.064 121.382 121.223 0.159 0.000 2.131 176 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 176 L C 2.324 179.212 176.870 0.030 0.000 1.092 176 L CA 1.660 56.551 54.840 0.085 0.000 0.759 176 L CB -0.859 41.288 42.059 0.147 0.000 0.903 176 L HN 0.244 nan 8.230 nan 0.000 0.435 177 E N 0.716 120.934 120.200 0.030 0.000 2.268 177 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 177 E C 1.190 177.788 176.600 -0.002 0.000 0.995 177 E CA 0.815 57.235 56.400 0.034 0.000 0.836 177 E CB 0.040 29.765 29.700 0.043 0.000 0.763 177 E HN 0.503 nan 8.360 nan 0.000 0.491 178 K N -0.260 120.096 120.400 -0.073 0.000 2.758 178 K HA 0.217 4.537 4.320 -0.000 0.000 0.208 178 K C 0.266 176.744 176.600 -0.204 0.000 1.091 178 K CA -0.110 56.116 56.287 -0.102 0.000 1.059 178 K CB 0.519 32.968 32.500 -0.084 0.000 0.801 178 K HN -0.115 nan 8.250 nan 0.000 0.470 179 N N -0.200 118.372 118.700 -0.213 0.000 1.938 179 N HA 0.035 4.775 4.740 -0.000 0.000 0.225 179 N C -1.266 174.188 175.510 -0.092 0.000 1.400 179 N CA -0.112 52.769 53.050 -0.283 0.000 0.772 179 N CB 0.614 38.650 38.487 -0.752 0.000 1.124 179 N HN 0.202 nan 8.380 nan 0.000 0.513 183 P HA -0.028 nan 4.420 nan 0.000 0.214 183 P C 0.710 178.015 177.300 0.009 0.000 0.970 183 P CA 0.913 63.995 63.100 -0.029 0.000 1.047 183 P CB -0.389 31.324 31.700 0.022 0.000 1.015 184 A N 2.458 125.279 122.820 0.001 0.000 2.259 184 A HA -0.016 4.304 4.320 -0.000 0.000 0.212 184 A C 0.907 178.511 177.584 0.032 0.000 1.178 184 A CA 1.199 53.246 52.037 0.017 0.000 0.734 184 A CB -0.278 18.725 19.000 0.006 0.000 0.774 184 A HN 0.401 nan 8.150 nan 0.000 0.481 185 T N -1.863 112.716 114.554 0.041 0.000 2.893 185 T HA 0.360 4.710 4.350 -0.000 0.000 0.291 185 T C 1.157 175.900 174.700 0.072 0.000 1.028 185 T CA -0.433 61.699 62.100 0.053 0.000 0.995 185 T CB 1.964 70.864 68.868 0.053 0.000 1.051 185 T HN -0.128 nan 8.240 nan 0.000 0.470 186 V N 1.577 121.536 119.914 0.075 0.000 2.343 186 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 186 V C 2.526 178.683 176.094 0.106 0.000 1.051 186 V CA 1.913 64.263 62.300 0.083 0.000 1.036 186 V CB -0.468 31.400 31.823 0.076 0.000 0.654 186 V HN 0.949 nan 8.190 nan 0.000 0.451 187 E N 0.718 120.999 120.200 0.136 0.000 2.031 187 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 187 E C 2.209 178.953 176.600 0.240 0.000 0.994 187 E CA 1.648 58.188 56.400 0.233 0.000 0.800 187 E CB -0.116 29.684 29.700 0.168 0.000 0.752 187 E HN 0.875 nan 8.360 nan 0.000 0.447 188 E N -0.200 120.086 120.200 0.145 0.000 2.472 188 E HA -0.142 4.208 4.350 -0.000 0.000 0.200 188 E C 2.031 178.698 176.600 0.111 0.000 1.046 188 E CA 0.737 57.212 56.400 0.125 0.000 0.871 188 E CB -0.222 29.521 29.700 0.071 0.000 0.806 188 E HN 0.202 nan 8.360 nan 0.000 0.533 189 C N 0.038 119.397 119.300 0.098 0.000 2.507 189 C HA 0.096 4.556 4.460 -0.000 0.000 0.280 189 C C 2.478 177.500 174.990 0.053 0.000 1.345 189 C CA 0.199 59.267 59.018 0.083 0.000 1.736 189 C CB -0.532 27.258 27.740 0.083 0.000 2.060 189 C HN 0.392 nan 8.230 nan 0.000 0.498 190 V N 1.415 121.331 119.914 0.003 0.000 2.515 190 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 190 V C 2.519 178.502 176.094 -0.185 0.000 1.058 190 V CA 2.162 64.362 62.300 -0.167 0.000 1.064 190 V CB -0.806 30.779 31.823 -0.396 0.000 0.675 190 V HN 0.594 nan 8.190 nan 0.000 0.461 191 K N 0.157 120.585 120.400 0.046 0.000 2.001 191 K HA -0.193 4.127 4.320 -0.000 0.000 0.208 191 K C 2.194 178.874 176.600 0.134 0.000 1.048 191 K CA 1.607 58.017 56.287 0.204 0.000 0.932 191 K CB -0.319 32.378 32.500 0.329 0.000 0.715 191 K HN 0.307 nan 8.250 nan 0.000 0.437 192 L N 1.572 122.883 121.223 0.146 0.000 2.129 192 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 192 L C 1.920 178.903 176.870 0.189 0.000 1.087 192 L CA 1.995 56.955 54.840 0.201 0.000 0.757 192 L CB -0.814 41.353 42.059 0.180 0.000 0.896 192 L HN 0.265 nan 8.230 nan 0.000 0.434 193 T N -1.409 113.196 114.554 0.085 0.000 2.732 193 T HA -0.122 4.228 4.350 -0.000 0.000 0.261 193 T C 1.949 176.627 174.700 -0.037 0.000 1.040 193 T CA 1.560 63.675 62.100 0.025 0.000 1.145 193 T CB -0.310 68.543 68.868 -0.026 0.000 0.866 193 T HN 0.189 nan 8.240 nan 0.000 0.427 194 V N 1.742 121.621 119.914 -0.058 0.000 2.252 194 V HA -0.259 3.861 4.120 -0.000 0.000 0.249 194 V C 2.618 178.653 176.094 -0.098 0.000 1.056 194 V CA 1.812 64.069 62.300 -0.071 0.000 1.022 194 V CB -0.652 31.152 31.823 -0.031 0.000 0.641 194 V HN 0.384 nan 8.190 nan 0.000 0.445 195 R N 0.823 121.284 120.500 -0.065 0.000 2.112 195 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 195 R C 2.664 178.579 176.300 -0.642 0.000 1.137 195 R CA 2.182 58.169 56.100 -0.189 0.000 0.944 195 R CB -0.804 29.546 30.300 0.083 0.000 0.857 195 R HN 0.733 nan 8.270 nan 0.000 0.435 196 S N 0.938 116.227 115.700 -0.684 0.000 2.383 196 S HA -0.141 4.329 4.470 -0.000 0.000 0.229 196 S C 2.068 176.408 174.600 -0.434 0.000 1.030 196 S CA 1.160 58.869 58.200 -0.818 0.000 1.002 196 S CB -0.505 62.629 63.200 -0.111 0.000 0.829 196 S HN 0.258 nan 8.310 nan 0.000 0.467 197 L N 0.546 121.612 121.223 -0.262 0.000 2.109 197 L HA 0.086 4.426 4.340 -0.000 0.000 0.207 197 L C 2.537 179.302 176.870 -0.174 0.000 1.086 197 L CA 0.878 55.612 54.840 -0.177 0.000 0.760 197 L CB -0.547 41.436 42.059 -0.126 0.000 0.910 197 L HN 0.317 nan 8.230 nan 0.000 0.437 198 L N -0.412 120.694 121.223 -0.195 0.000 2.265 198 L HA -0.152 4.188 4.340 -0.000 0.000 0.215 198 L C 2.398 179.175 176.870 -0.155 0.000 1.117 198 L CA 0.609 55.361 54.840 -0.148 0.000 0.782 198 L CB -0.446 41.539 42.059 -0.123 0.000 0.914 198 L HN 0.290 nan 8.230 nan 0.000 0.441 199 E N -0.333 119.728 120.200 -0.232 0.000 2.333 199 E HA -0.116 4.234 4.350 -0.000 0.000 0.198 199 E C 1.811 178.348 176.600 -0.105 0.000 1.007 199 E CA 0.968 57.263 56.400 -0.175 0.000 0.845 199 E CB 0.242 29.803 29.700 -0.232 0.000 0.766 199 E HN 0.404 nan 8.360 nan 0.000 0.507 200 V N -0.927 118.923 119.914 -0.106 0.000 3.305 200 V HA -0.032 4.088 4.120 -0.000 0.000 0.247 200 V C 2.047 178.102 176.094 -0.066 0.000 1.426 200 V CA 0.211 62.467 62.300 -0.074 0.000 1.162 200 V CB 0.556 32.336 31.823 -0.072 0.000 0.961 200 V HN -0.049 nan 8.190 nan 0.000 0.449 201 V N -0.277 119.593 119.914 -0.074 0.000 2.490 201 V HA -0.113 4.007 4.120 -0.000 0.000 0.250 201 V C 0.766 176.831 176.094 -0.048 0.000 1.061 201 V CA 1.042 63.306 62.300 -0.061 0.000 1.064 201 V CB -0.715 31.069 31.823 -0.065 0.000 0.670 201 V HN 0.769 nan 8.190 nan 0.000 0.461 202 Q N 0.238 120.010 119.800 -0.047 0.000 2.397 202 Q HA -0.157 4.183 4.340 -0.000 0.000 0.339 202 Q C 0.393 176.375 176.000 -0.029 0.000 1.314 202 Q CA 1.136 56.918 55.803 -0.035 0.000 0.927 202 Q CB -2.099 26.622 28.738 -0.029 0.000 1.037 202 Q HN 0.702 nan 8.270 nan 0.000 0.305 207 A N 1.616 124.429 122.820 -0.011 0.000 1.883 207 A HA -0.029 4.291 4.320 -0.000 0.000 0.217 207 A C 2.190 179.768 177.584 -0.009 0.000 1.186 207 A CA 2.280 54.314 52.037 -0.005 0.000 0.624 207 A CB -0.155 18.846 19.000 0.002 0.000 0.822 207 A HN 0.856 nan 8.150 nan 0.000 0.444 208 K N -0.443 119.951 120.400 -0.010 0.000 2.487 208 K HA 0.097 4.417 4.320 -0.000 0.000 0.192 208 K C 0.508 177.097 176.600 -0.019 0.000 1.027 208 K CA 1.078 57.358 56.287 -0.011 0.000 1.054 208 K CB -0.089 32.406 32.500 -0.009 0.000 0.824 208 K HN 0.347 nan 8.250 nan 0.000 0.510 209 N N 0.663 119.348 118.700 -0.024 0.000 2.235 209 N HA 0.194 4.934 4.740 -0.000 0.000 0.209 209 N C -0.732 174.752 175.510 -0.043 0.000 1.122 209 N CA 0.110 53.141 53.050 -0.033 0.000 0.845 209 N CB 0.742 39.209 38.487 -0.033 0.000 1.004 209 N HN 0.230 nan 8.380 nan 0.000 0.499 210 I N 1.382 121.928 120.570 -0.040 0.000 2.534 210 I HA 0.203 4.373 4.170 -0.000 0.000 0.288 210 I C -0.839 175.249 176.117 -0.047 0.000 1.077 210 I CA -0.662 60.608 61.300 -0.050 0.000 1.051 210 I CB 2.269 40.239 38.000 -0.051 0.000 1.234 210 I HN -0.012 nan 8.210 nan 0.000 0.425 211 E N 7.112 127.278 120.200 -0.056 0.000 2.293 211 E HA 0.780 5.130 4.350 -0.000 0.000 0.270 211 E C -1.401 175.161 176.600 -0.063 0.000 0.879 211 E CA -0.842 55.528 56.400 -0.051 0.000 0.756 211 E CB 3.113 32.787 29.700 -0.043 0.000 1.208 211 E HN 0.423 nan 8.360 nan 0.000 0.428 212 I N 1.640 122.172 120.570 -0.063 0.000 2.533 212 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 212 I C -0.847 175.241 176.117 -0.050 0.000 1.056 212 I CA -0.702 60.554 61.300 -0.074 0.000 1.057 212 I CB 2.606 40.532 38.000 -0.123 0.000 1.240 212 I HN 0.541 nan 8.210 nan 0.000 0.423 213 T N 5.111 119.643 114.554 -0.036 0.000 2.812 213 T HA 0.503 4.853 4.350 -0.000 0.000 0.282 213 T C -0.493 174.207 174.700 0.001 0.000 0.990 213 T CA -0.453 61.640 62.100 -0.011 0.000 0.960 213 T CB 1.921 70.787 68.868 -0.003 0.000 0.948 213 T HN 0.150 nan 8.240 nan 0.000 0.438 214 V N 3.674 123.599 119.914 0.018 0.000 2.435 214 V HA 0.585 4.705 4.120 -0.000 0.000 0.290 214 V C -0.132 176.009 176.094 0.079 0.000 1.030 214 V CA -0.781 61.545 62.300 0.043 0.000 0.881 214 V CB 1.731 33.578 31.823 0.039 0.000 0.983 214 V HN 0.654 nan 8.190 nan 0.000 0.445 215 V N 6.501 126.491 119.914 0.126 0.000 2.409 215 V HA 0.613 4.733 4.120 -0.000 0.000 0.291 215 V C -0.252 176.055 176.094 0.353 0.000 1.020 215 V CA -0.358 62.066 62.300 0.206 0.000 0.848 215 V CB 1.378 33.320 31.823 0.199 0.000 0.990 215 V HN 0.961 nan 8.190 nan 0.000 0.430 216 K N 6.028 126.558 120.400 0.216 0.000 2.306 216 K HA 0.632 4.952 4.320 -0.000 0.000 0.236 216 K C -2.753 173.592 176.600 -0.424 0.000 1.013 216 K CA -2.054 54.220 56.287 -0.022 0.000 0.857 216 K CB 1.778 34.243 32.500 -0.058 0.000 1.214 216 K HN 0.374 nan 8.250 nan 0.000 0.449 217 P HA -0.068 nan 4.420 nan 0.000 0.269 217 P C -1.174 175.942 177.300 -0.306 0.000 1.211 217 P CA 0.478 63.001 63.100 -0.961 0.000 0.781 217 P CB 0.202 31.438 31.700 -0.773 0.000 0.877 218 D N 0.574 120.890 120.400 -0.139 0.000 2.746 218 D HA -0.147 4.493 4.640 -0.000 0.000 0.241 218 D C -0.274 176.032 176.300 0.009 0.000 1.140 218 D CA 1.283 55.260 54.000 -0.039 0.000 0.707 218 D CB -2.304 38.460 40.800 -0.060 0.000 1.034 218 D HN 0.377 nan 8.370 nan 0.000 0.423 219 S N -1.431 114.321 115.700 0.087 0.000 3.473 219 S HA -0.276 4.194 4.470 -0.000 0.000 0.339 219 S C 0.163 174.806 174.600 0.072 0.000 1.148 219 S CA 1.055 59.323 58.200 0.114 0.000 0.969 219 S CB -0.606 62.648 63.200 0.090 0.000 0.936 219 S HN 0.634 nan 8.310 nan 0.000 0.530 220 D N 1.203 121.630 120.400 0.046 0.000 2.422 220 D HA 0.488 5.128 4.640 -0.000 0.000 0.227 220 D C -0.222 176.115 176.300 0.062 0.000 1.190 220 D CA 0.015 54.035 54.000 0.032 0.000 0.905 220 D CB 0.030 40.827 40.800 -0.006 0.000 1.034 220 D HN 0.438 nan 8.370 nan 0.000 0.507 221 I N 3.703 124.310 120.570 0.061 0.000 2.447 221 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 221 I C -0.727 175.418 176.117 0.046 0.000 1.023 221 I CA -1.039 60.300 61.300 0.065 0.000 1.083 221 I CB 2.168 40.212 38.000 0.072 0.000 1.245 221 I HN 0.052 nan 8.210 nan 0.000 0.434 222 V N 5.769 125.708 119.914 0.041 0.000 2.925 222 V HA 0.873 4.993 4.120 -0.000 0.000 0.311 222 V C -0.939 175.169 176.094 0.024 0.000 1.104 222 V CA -0.279 62.040 62.300 0.031 0.000 0.954 222 V CB 2.120 33.961 31.823 0.029 0.000 1.022 222 V HN 0.772 nan 8.190 nan 0.000 0.427 223 A N 5.808 128.639 122.820 0.018 0.000 2.318 223 A HA 0.838 5.158 4.320 -0.000 0.000 0.324 223 A C -0.934 176.655 177.584 0.008 0.000 1.170 223 A CA -0.572 51.470 52.037 0.008 0.000 0.810 223 A CB 1.009 20.013 19.000 0.007 0.000 1.198 223 A HN 0.812 nan 8.150 nan 0.000 0.484 224 L N 1.585 122.808 121.223 -0.002 0.000 2.472 224 L HA 0.410 4.750 4.340 -0.000 0.000 0.260 224 L C 1.239 178.114 176.870 0.008 0.000 1.209 224 L CA 0.680 55.523 54.840 0.006 0.000 0.817 224 L CB 0.812 42.866 42.059 -0.009 0.000 1.106 224 L HN 0.824 nan 8.230 nan 0.000 0.479 225 S N -1.211 114.500 115.700 0.020 0.000 2.638 225 S HA 0.425 4.895 4.470 -0.000 0.000 0.298 225 S C 1.039 175.652 174.600 0.021 0.000 1.111 225 S CA -0.277 57.933 58.200 0.018 0.000 1.027 225 S CB 1.394 64.606 63.200 0.020 0.000 1.064 225 S HN 0.520 nan 8.310 nan 0.000 0.525 226 S N 1.716 117.425 115.700 0.015 0.000 2.407 226 S HA -0.289 4.181 4.470 -0.000 0.000 0.244 226 S C 1.668 176.286 174.600 0.029 0.000 1.077 226 S CA 2.394 60.604 58.200 0.016 0.000 1.159 226 S CB -0.950 62.256 63.200 0.011 0.000 1.045 226 S HN 0.882 nan 8.310 nan 0.000 0.438 227 E N 1.132 121.350 120.200 0.031 0.000 2.038 227 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 227 E C 2.188 178.826 176.600 0.064 0.000 1.000 227 E CA 1.431 57.854 56.400 0.038 0.000 0.803 227 E CB -0.349 29.368 29.700 0.029 0.000 0.750 227 E HN 0.615 nan 8.360 nan 0.000 0.448 228 E N 0.158 120.402 120.200 0.074 0.000 2.114 228 E HA -0.222 4.128 4.350 -0.000 0.000 0.199 228 E C 2.142 178.875 176.600 0.223 0.000 1.008 228 E CA 1.276 57.753 56.400 0.127 0.000 0.810 228 E CB -0.274 29.490 29.700 0.107 0.000 0.739 228 E HN 0.349 nan 8.360 nan 0.000 0.456 229 I N 0.829 121.483 120.570 0.140 0.000 2.333 229 I HA -0.175 3.995 4.170 -0.000 0.000 0.246 229 I C 2.184 178.395 176.117 0.156 0.000 1.106 229 I CA 0.566 61.946 61.300 0.135 0.000 1.411 229 I CB -0.306 37.708 38.000 0.024 0.000 1.082 229 I HN 0.036 nan 8.210 nan 0.000 0.420 230 N N 1.116 119.872 118.700 0.092 0.000 2.192 230 N HA -0.241 4.499 4.740 -0.000 0.000 0.188 230 N C 1.844 177.394 175.510 0.067 0.000 1.013 230 N CA 1.526 54.614 53.050 0.063 0.000 0.863 230 N CB -0.066 38.444 38.487 0.039 0.000 0.990 230 N HN 0.385 nan 8.380 nan 0.000 0.430 231 Q N -1.952 117.896 119.800 0.080 0.000 2.245 231 Q HA -0.059 4.281 4.340 -0.000 0.000 0.201 231 Q C 1.229 177.223 176.000 -0.010 0.000 0.955 231 Q CA 0.759 56.574 55.803 0.019 0.000 0.870 231 Q CB 0.025 28.755 28.738 -0.014 0.000 0.945 231 Q HN 0.535 nan 8.270 nan 0.000 0.461 232 Y N -0.340 119.961 120.300 0.002 0.000 2.206 232 Y HA -0.200 4.350 4.550 -0.000 0.000 0.292 232 Y C 2.293 178.192 175.900 -0.000 0.000 1.123 232 Y CA 0.909 59.012 58.100 0.004 0.000 1.142 232 Y CB -0.141 38.322 38.460 0.004 0.000 1.006 232 Y HN -0.130 nan 8.280 nan 0.000 0.518 233 V N -0.625 119.389 119.914 0.166 0.000 2.252 233 V HA -0.378 3.742 4.120 -0.000 0.000 0.249 233 V C 2.203 178.326 176.094 0.047 0.000 1.056 233 V CA 2.447 64.796 62.300 0.081 0.000 1.022 233 V CB -1.330 30.522 31.823 0.049 0.000 0.641 233 V HN 0.437 nan 8.190 nan 0.000 0.445 234 T N -0.663 113.911 114.554 0.034 0.000 2.597 234 T HA -0.358 3.992 4.350 -0.000 0.000 0.267 234 T C 1.907 176.608 174.700 0.002 0.000 1.053 234 T CA 2.194 64.301 62.100 0.011 0.000 1.165 234 T CB -0.362 68.507 68.868 0.001 0.000 0.863 234 T HN 0.539 nan 8.240 nan 0.000 0.427 235 Q N -0.045 119.747 119.800 -0.013 0.000 2.437 235 Q HA -0.003 4.337 4.340 -0.000 0.000 0.210 235 Q C 2.090 178.091 176.000 0.003 0.000 0.972 235 Q CA 0.666 56.455 55.803 -0.024 0.000 0.903 235 Q CB -0.117 28.578 28.738 -0.072 0.000 0.967 235 Q HN 0.563 nan 8.270 nan 0.000 0.486 236 I N -0.028 120.558 120.570 0.026 0.000 2.584 236 I HA -0.133 4.037 4.170 -0.000 0.000 0.255 236 I C 1.313 177.447 176.117 0.029 0.000 1.145 236 I CA 0.833 62.158 61.300 0.041 0.000 1.462 236 I CB -0.212 37.824 38.000 0.059 0.000 1.102 236 I HN 0.187 nan 8.210 nan 0.000 0.433 237 E N 0.621 120.833 120.200 0.019 0.000 2.511 237 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 237 E C 1.738 178.345 176.600 0.011 0.000 1.066 237 E CA 0.270 56.678 56.400 0.014 0.000 0.871 237 E CB 0.189 29.894 29.700 0.009 0.000 0.863 237 E HN 0.554 nan 8.360 nan 0.000 0.520 238 Q N -0.012 119.794 119.800 0.010 0.000 2.349 238 Q HA -0.037 4.303 4.340 -0.000 0.000 0.209 238 Q C 1.625 177.631 176.000 0.010 0.000 0.920 238 Q CA 0.341 56.148 55.803 0.006 0.000 0.901 238 Q CB 0.483 29.221 28.738 -0.001 0.000 1.021 238 Q HN 0.173 nan 8.270 nan 0.000 0.519 239 E N 1.218 121.427 120.200 0.016 0.000 2.150 239 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 239 E C 1.553 178.167 176.600 0.024 0.000 0.985 239 E CA 0.978 57.391 56.400 0.022 0.000 0.814 239 E CB 0.098 29.818 29.700 0.033 0.000 0.752 239 E HN 0.306 nan 8.360 nan 0.000 0.466 240 K N 0.819 121.234 120.400 0.025 0.000 2.021 240 K HA -0.049 4.271 4.320 -0.000 0.000 0.205 240 K C 2.357 178.967 176.600 0.017 0.000 1.047 240 K CA 0.798 57.100 56.287 0.025 0.000 0.943 240 K CB -0.104 32.411 32.500 0.024 0.000 0.725 240 K HN 0.050 nan 8.250 nan 0.000 0.439 241 Q N 1.189 120.997 119.800 0.013 0.000 2.096 241 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 241 Q C 0.844 176.849 176.000 0.008 0.000 0.982 241 Q CA 1.257 57.066 55.803 0.009 0.000 0.850 241 Q CB -0.027 28.715 28.738 0.006 0.000 0.901 241 Q HN 0.344 nan 8.270 nan 0.000 0.422 242 E N 0.726 120.931 120.200 0.008 0.000 2.352 242 E HA -0.036 4.314 4.350 -0.000 0.000 0.197 242 E C 0.070 176.675 176.600 0.009 0.000 1.224 242 E CA 0.009 56.413 56.400 0.007 0.000 1.118 242 E CB 0.021 29.724 29.700 0.006 0.000 1.198 242 E HN 0.199 nan 8.360 nan 0.000 0.454 243 Q N 0.000 119.806 119.800 0.010 0.000 2.315 243 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 243 Q CA 0.000 55.810 55.803 0.011 0.000 1.022 243 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481