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 2ak4_1_E DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHNSM YWYRQDPGMG LRLIYYSASE DATA SEQUENCE GTTDKGEVPN GXYNVSRLNK REFSLRLESA APSQTSVYFc ASPXGLAGEX DATA SEQUENCE YXEQYFGPGT RLTVTEDLKN VFPPEVAVFE PSEAEISHTQ KATLVcLATG DATA SEQUENCE FYPDHVELSW WVNGKEVHSG VCTDPQPLKE QPALNDSRYA LSSRLRVSAT DATA SEQUENCE FWQNPRNHFR cQVQFYGLSE NDEWTQDRAK PVTQIVSAEA WGRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 3 G C 0.000 174.904 174.900 0.006 0.000 0.946 3 G CA 0.000 45.105 45.100 0.008 0.000 0.502 4 V N 1.565 121.497 119.914 0.030 0.000 2.509 4 V HA 0.768 4.887 4.120 -0.001 0.000 0.284 4 V C 0.346 176.456 176.094 0.027 0.000 1.047 4 V CA 0.783 63.093 62.300 0.016 0.000 0.952 4 V CB 0.959 32.785 31.823 0.005 0.000 0.988 4 V HN 1.475 nan 8.190 nan 0.000 0.469 5 T N 3.854 118.419 114.554 0.017 0.000 2.950 5 T HA 0.714 5.064 4.350 -0.001 0.000 0.288 5 T C -0.624 174.094 174.700 0.030 0.000 1.035 5 T CA -0.730 61.386 62.100 0.026 0.000 1.028 5 T CB 1.854 70.737 68.868 0.025 0.000 1.109 5 T HN 0.843 nan 8.240 nan 0.000 0.514 6 Q N 0.400 120.223 119.800 0.038 0.000 2.345 6 Q HA 0.600 4.939 4.340 -0.001 0.000 0.275 6 Q C -1.192 174.833 176.000 0.042 0.000 1.063 6 Q CA -0.966 54.875 55.803 0.064 0.000 0.819 6 Q CB 2.671 31.451 28.738 0.071 0.000 1.356 6 Q HN 0.998 nan 8.270 nan 0.000 0.418 7 T N -1.174 113.414 114.554 0.058 0.000 2.893 7 T HA 0.716 5.066 4.350 -0.001 0.000 0.293 7 T C -2.742 171.963 174.700 0.008 0.000 1.027 7 T CA -1.838 60.275 62.100 0.021 0.000 0.988 7 T CB 2.039 70.921 68.868 0.023 0.000 1.043 7 T HN 0.243 nan 8.240 nan 0.000 0.461 8 P HA 0.418 nan 4.420 nan 0.000 0.293 8 P C 0.339 177.573 177.300 -0.110 0.000 1.304 8 P CA -0.630 62.448 63.100 -0.038 0.000 0.767 8 P CB 1.469 33.158 31.700 -0.019 0.000 1.247 9 K N -1.387 118.920 120.400 -0.156 0.000 2.166 9 K HA 0.153 4.473 4.320 -0.001 0.000 0.201 9 K C -0.031 176.103 176.600 -0.776 0.000 1.052 9 K CA 0.915 56.957 56.287 -0.409 0.000 0.969 9 K CB 0.004 32.293 32.500 -0.351 0.000 0.761 9 K HN 0.315 nan 8.250 nan 0.000 0.459 10 F N -0.255 119.508 119.950 -0.312 0.000 2.588 10 F HA 0.441 4.968 4.527 -0.001 0.000 0.314 10 F C -0.725 175.017 175.800 -0.097 0.000 1.069 10 F CA -0.997 56.815 58.000 -0.314 0.000 0.931 10 F CB 2.259 40.962 39.000 -0.494 0.000 1.260 10 F HN -0.223 nan 8.300 nan 0.000 0.465 11 Q N 1.366 121.291 119.800 0.208 0.000 2.352 11 Q HA 0.665 5.004 4.340 -0.001 0.000 0.270 11 Q C -2.151 173.967 176.000 0.196 0.000 1.006 11 Q CA -0.575 55.321 55.803 0.156 0.000 0.880 11 Q CB 2.396 31.168 28.738 0.056 0.000 1.392 11 Q HN 0.464 nan 8.270 nan 0.000 0.401 12 V N 4.307 124.286 119.914 0.108 0.000 2.459 12 V HA 0.660 4.779 4.120 -0.001 0.000 0.295 12 V C -0.371 175.766 176.094 0.070 0.000 1.029 12 V CA -0.654 61.685 62.300 0.066 0.000 0.874 12 V CB 1.435 33.275 31.823 0.029 0.000 0.985 12 V HN 0.771 nan 8.190 nan 0.000 0.438 13 L N 3.231 124.501 121.223 0.078 0.000 2.388 13 L HA 0.597 4.936 4.340 -0.001 0.000 0.264 13 L C -0.230 176.691 176.870 0.084 0.000 0.998 13 L CA -0.762 54.118 54.840 0.067 0.000 0.817 13 L CB 2.592 44.678 42.059 0.044 0.000 1.338 13 L HN 0.618 nan 8.230 nan 0.000 0.414 14 K N 0.771 121.214 120.400 0.072 0.000 2.174 14 K HA 0.307 4.626 4.320 -0.001 0.000 0.275 14 K C -0.519 176.112 176.600 0.050 0.000 1.015 14 K CA -0.486 55.844 56.287 0.071 0.000 0.933 14 K CB 1.217 33.755 32.500 0.063 0.000 1.025 14 K HN 0.531 nan 8.250 nan 0.000 0.463 15 T N 2.271 116.856 114.554 0.051 0.000 2.866 15 T HA 0.112 4.462 4.350 -0.001 0.000 0.293 15 T C 1.050 175.760 174.700 0.018 0.000 1.005 15 T CA 1.241 63.361 62.100 0.034 0.000 1.162 15 T CB 0.313 69.202 68.868 0.035 0.000 0.968 15 T HN 0.916 nan 8.240 nan 0.000 0.530 16 G N 2.868 111.671 108.800 0.004 0.000 2.254 16 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.225 16 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.225 16 G C 0.147 175.041 174.900 -0.009 0.000 1.003 16 G CA -0.243 44.854 45.100 -0.005 0.000 0.622 16 G HN 0.684 nan 8.290 nan 0.000 0.507 17 Q N 0.803 120.602 119.800 -0.002 0.000 2.417 17 Q HA 0.586 4.925 4.340 -0.001 0.000 0.241 17 Q C 0.124 176.110 176.000 -0.023 0.000 1.008 17 Q CA 0.309 56.109 55.803 -0.006 0.000 0.901 17 Q CB 0.989 29.731 28.738 0.008 0.000 1.259 17 Q HN 0.293 nan 8.270 nan 0.000 0.489 18 S N 1.057 116.740 115.700 -0.028 0.000 2.687 18 S HA 0.718 5.187 4.470 -0.001 0.000 0.283 18 S C -0.520 174.050 174.600 -0.050 0.000 1.170 18 S CA -0.599 57.574 58.200 -0.046 0.000 1.008 18 S CB 0.940 64.114 63.200 -0.044 0.000 1.026 18 S HN 0.552 nan 8.310 nan 0.000 0.541 19 M N 1.965 121.520 119.600 -0.076 0.000 2.484 19 M HA 0.229 4.709 4.480 -0.001 0.000 0.292 19 M C -1.895 174.326 176.300 -0.132 0.000 1.123 19 M CA -0.270 54.977 55.300 -0.089 0.000 0.910 19 M CB 1.918 34.467 32.600 -0.086 0.000 1.782 19 M HN 0.688 nan 8.290 nan 0.000 0.512 20 T N 4.561 119.039 114.554 -0.127 0.000 2.812 20 T HA 0.667 5.016 4.350 -0.001 0.000 0.282 20 T C -1.095 173.502 174.700 -0.171 0.000 0.990 20 T CA -0.510 61.492 62.100 -0.163 0.000 0.960 20 T CB 0.677 69.474 68.868 -0.118 0.000 0.948 20 T HN 0.613 nan 8.240 nan 0.000 0.438 21 L N 5.029 126.086 121.223 -0.278 0.000 2.305 21 L HA 0.484 4.823 4.340 -0.001 0.000 0.281 21 L C 0.413 177.263 176.870 -0.034 0.000 1.085 21 L CA -0.878 53.825 54.840 -0.228 0.000 0.813 21 L CB 1.189 42.938 42.059 -0.517 0.000 1.157 21 L HN 0.490 nan 8.230 nan 0.000 0.436 22 Q N 2.588 122.449 119.800 0.101 0.000 2.271 22 Q HA 0.344 4.684 4.340 -0.001 0.000 0.258 22 Q C -0.891 175.268 176.000 0.265 0.000 0.936 22 Q CA -0.315 55.586 55.803 0.164 0.000 0.909 22 Q CB 2.661 31.448 28.738 0.082 0.000 1.253 22 Q HN 0.662 nan 8.270 nan 0.000 0.440 23 c N 1.811 120.573 118.600 0.270 0.000 2.441 23 c HA 0.900 5.470 4.570 -0.001 0.000 0.318 23 c C -0.788 173.356 174.090 0.091 0.000 1.222 23 c CA -0.183 56.222 56.329 0.128 0.000 1.474 23 c CB 0.453 42.920 42.510 -0.072 0.000 2.125 23 c HN 0.894 nan 8.230 nan 0.000 0.479 24 A N 5.248 128.094 122.820 0.044 0.000 2.401 24 A HA 0.890 5.209 4.320 -0.001 0.000 0.310 24 A C -1.238 176.348 177.584 0.003 0.000 1.075 24 A CA -0.302 51.755 52.037 0.033 0.000 0.746 24 A CB 1.743 20.762 19.000 0.032 0.000 1.277 24 A HN 0.902 nan 8.150 nan 0.000 0.425 25 Q N 1.744 121.538 119.800 -0.011 0.000 2.275 25 Q HA 0.262 4.601 4.340 -0.001 0.000 0.258 25 Q C -1.884 174.079 176.000 -0.061 0.000 0.960 25 Q CA -0.335 55.439 55.803 -0.048 0.000 0.801 25 Q CB 1.902 30.603 28.738 -0.061 0.000 1.302 25 Q HN 0.809 nan 8.270 nan 0.000 0.433 26 D N 4.298 124.656 120.400 -0.071 0.000 2.755 26 D HA 0.192 4.832 4.640 -0.001 0.000 0.257 26 D C 0.414 176.661 176.300 -0.089 0.000 1.291 26 D CA -0.199 53.765 54.000 -0.061 0.000 0.836 26 D CB 0.031 40.811 40.800 -0.032 0.000 1.059 26 D HN 0.565 nan 8.370 nan 0.000 0.486 27 M N -0.239 119.256 119.600 -0.175 0.000 2.405 27 M HA 0.172 4.652 4.480 -0.001 0.000 0.292 27 M C 0.392 176.627 176.300 -0.109 0.000 1.111 27 M CA -0.286 54.885 55.300 -0.216 0.000 0.979 27 M CB -0.204 32.098 32.600 -0.496 0.000 1.426 27 M HN 0.018 nan 8.290 nan 0.000 0.509 28 N N 1.710 120.377 118.700 -0.054 0.000 2.721 28 N HA -0.176 4.563 4.740 -0.001 0.000 0.249 28 N C -0.927 174.659 175.510 0.128 0.000 1.072 28 N CA 0.083 53.147 53.050 0.024 0.000 0.710 28 N CB -0.456 38.047 38.487 0.027 0.000 0.993 28 N HN 0.414 nan 8.380 nan 0.000 0.547 29 H N 0.524 119.573 119.070 -0.035 0.000 2.690 29 H HA 0.191 4.747 4.556 -0.001 0.000 0.365 29 H C 1.414 176.699 175.328 -0.071 0.000 1.142 29 H CA -0.228 55.786 56.048 -0.056 0.000 1.417 29 H CB 0.750 30.470 29.762 -0.071 0.000 1.446 29 H HN 0.235 nan 8.280 nan 0.000 0.599 30 N N 0.208 118.917 118.700 0.016 0.000 2.290 30 N HA -0.063 4.676 4.740 -0.001 0.000 0.179 30 N C 0.131 175.583 175.510 -0.096 0.000 1.016 30 N CA 0.574 53.597 53.050 -0.045 0.000 0.871 30 N CB 0.386 38.840 38.487 -0.056 0.000 0.987 30 N HN 0.231 nan 8.380 nan 0.000 0.431 31 S N 0.117 115.760 115.700 -0.094 0.000 2.501 31 S HA 0.647 5.116 4.470 -0.001 0.000 0.301 31 S C -0.593 173.875 174.600 -0.220 0.000 1.096 31 S CA -0.463 57.622 58.200 -0.191 0.000 1.063 31 S CB 1.338 64.492 63.200 -0.076 0.000 1.042 31 S HN 0.002 nan 8.310 nan 0.000 0.494 32 M N 3.018 122.308 119.600 -0.517 0.000 2.484 32 M HA 0.480 4.959 4.480 -0.001 0.000 0.289 32 M C -1.992 174.012 176.300 -0.493 0.000 1.206 32 M CA -0.462 54.612 55.300 -0.377 0.000 0.892 32 M CB 2.251 34.642 32.600 -0.348 0.000 1.712 32 M HN 0.625 nan 8.290 nan 0.000 0.462 33 Y N -0.147 120.187 120.300 0.058 0.000 2.457 33 Y HA 0.450 4.999 4.550 -0.001 0.000 0.343 33 Y C -1.444 174.456 175.900 0.000 0.000 0.994 33 Y CA -0.692 57.467 58.100 0.098 0.000 1.031 33 Y CB 1.499 39.935 38.460 -0.039 0.000 1.246 33 Y HN 0.638 nan 8.280 nan 0.000 0.449 34 W N 3.383 124.807 121.300 0.205 0.000 2.429 34 W HA 0.598 5.257 4.660 -0.001 0.000 0.314 34 W C -1.205 175.253 176.519 -0.100 0.000 1.062 34 W CA -0.560 56.834 57.345 0.083 0.000 1.211 34 W CB 1.007 30.450 29.460 -0.029 0.000 1.305 34 W HN 0.429 nan 8.180 nan 0.000 0.476 35 Y N 2.197 122.835 120.300 0.563 0.000 2.524 35 Y HA 0.556 5.106 4.550 -0.001 0.000 0.344 35 Y C 0.262 176.362 175.900 0.333 0.000 1.012 35 Y CA -1.498 56.835 58.100 0.387 0.000 1.068 35 Y CB 1.718 40.387 38.460 0.349 0.000 1.249 35 Y HN 0.321 nan 8.280 nan 0.000 0.468 36 R N 1.228 121.897 120.500 0.281 0.000 2.637 36 R HA 0.569 4.908 4.340 -0.001 0.000 0.291 36 R C -1.358 174.986 176.300 0.073 0.000 0.963 36 R CA -1.061 55.015 56.100 -0.040 0.000 0.901 36 R CB 1.953 32.069 30.300 -0.307 0.000 1.160 36 R HN 0.715 nan 8.270 nan 0.000 0.457 37 Q N 2.108 121.929 119.800 0.035 0.000 2.322 37 Q HA 0.251 4.591 4.340 -0.001 0.000 0.265 37 Q C -1.393 174.614 176.000 0.011 0.000 0.985 37 Q CA -0.658 55.190 55.803 0.075 0.000 0.849 37 Q CB 1.651 30.502 28.738 0.188 0.000 1.274 37 Q HN 0.655 nan 8.270 nan 0.000 0.449 38 D N 5.257 125.671 120.400 0.023 0.000 2.738 38 D HA 0.302 4.941 4.640 -0.001 0.000 0.237 38 D C -2.572 173.747 176.300 0.032 0.000 1.123 38 D CA -1.538 52.478 54.000 0.026 0.000 0.856 38 D CB 2.060 42.878 40.800 0.031 0.000 1.552 38 D HN 0.373 nan 8.370 nan 0.000 0.480 39 P HA 0.161 nan 4.420 nan 0.000 0.263 39 P C 0.827 178.145 177.300 0.030 0.000 1.247 39 P CA 0.517 63.639 63.100 0.036 0.000 0.876 39 P CB 0.277 32.007 31.700 0.050 0.000 0.928 40 G N 3.045 111.856 108.800 0.019 0.000 2.253 40 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.209 40 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.209 40 G C 0.788 175.696 174.900 0.013 0.000 0.997 40 G CA 0.088 45.197 45.100 0.015 0.000 0.640 40 G HN 0.423 nan 8.290 nan 0.000 0.496 41 M N 1.081 120.692 119.600 0.018 0.000 2.510 41 M HA 0.492 4.971 4.480 -0.001 0.000 0.256 41 M C 1.753 178.061 176.300 0.014 0.000 1.132 41 M CA 2.093 57.406 55.300 0.022 0.000 1.105 41 M CB 0.118 32.739 32.600 0.035 0.000 1.375 41 M HN 1.662 nan 8.290 nan 0.000 0.477 42 G N 0.435 109.234 108.800 -0.001 0.000 2.562 42 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.250 42 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.250 42 G C -0.532 174.362 174.900 -0.011 0.000 1.269 42 G CA -0.577 44.507 45.100 -0.027 0.000 0.919 42 G HN 0.267 nan 8.290 nan 0.000 0.574 43 L N 1.072 122.269 121.223 -0.043 0.000 2.257 43 L HA 0.518 4.858 4.340 -0.001 0.000 0.290 43 L C 0.868 177.829 176.870 0.152 0.000 1.044 43 L CA -0.398 54.448 54.840 0.010 0.000 0.810 43 L CB 1.122 43.045 42.059 -0.226 0.000 1.193 43 L HN 0.469 nan 8.230 nan 0.000 0.425 44 R N 3.062 123.713 120.500 0.252 0.000 2.387 44 R HA 0.401 4.741 4.340 -0.001 0.000 0.314 44 R C -0.770 175.730 176.300 0.334 0.000 0.958 44 R CA -1.090 55.164 56.100 0.256 0.000 0.846 44 R CB 2.231 32.616 30.300 0.141 0.000 1.147 44 R HN 0.334 nan 8.270 nan 0.000 0.447 45 L N 4.661 126.046 121.223 0.270 0.000 2.462 45 L HA 0.016 4.356 4.340 -0.001 0.000 0.272 45 L C 0.759 177.640 176.870 0.018 0.000 1.166 45 L CA 0.533 55.370 54.840 -0.007 0.000 0.880 45 L CB 0.392 42.435 42.059 -0.027 0.000 1.142 45 L HN 0.686 nan 8.230 nan 0.000 0.473 46 I N 4.785 125.360 120.570 0.008 0.000 2.364 46 I HA 0.031 4.201 4.170 -0.001 0.000 0.241 46 I C 0.109 176.224 176.117 -0.003 0.000 1.082 46 I CA 0.788 62.083 61.300 -0.008 0.000 1.401 46 I CB -0.685 37.259 38.000 -0.094 0.000 1.126 46 I HN 0.503 nan 8.210 nan 0.000 0.429 47 Y N -1.126 119.264 120.300 0.150 0.000 2.609 47 Y HA 0.425 4.974 4.550 -0.001 0.000 0.336 47 Y C -0.721 175.433 175.900 0.423 0.000 1.129 47 Y CA -1.124 57.126 58.100 0.250 0.000 1.040 47 Y CB 2.135 40.710 38.460 0.192 0.000 1.310 47 Y HN 0.107 nan 8.280 nan 0.000 0.460 48 Y N -0.996 119.535 120.300 0.384 0.000 2.615 48 Y HA 0.807 5.356 4.550 -0.001 0.000 0.341 48 Y C -1.268 174.556 175.900 -0.127 0.000 1.089 48 Y CA -1.242 56.898 58.100 0.067 0.000 1.049 48 Y CB 2.014 40.340 38.460 -0.223 0.000 1.296 48 Y HN 0.398 nan 8.280 nan 0.000 0.470 49 S N 0.688 116.023 115.700 -0.607 0.000 2.647 49 S HA 0.670 5.139 4.470 -0.001 0.000 0.300 49 S C 0.132 174.449 174.600 -0.471 0.000 1.129 49 S CA -0.038 57.756 58.200 -0.678 0.000 1.029 49 S CB 1.227 63.783 63.200 -1.072 0.000 1.007 49 S HN 1.216 nan 8.310 nan 0.000 0.484 50 A N 3.516 126.150 122.820 -0.310 0.000 2.072 50 A HA 0.481 4.800 4.320 -0.001 0.000 0.216 50 A C 0.821 178.315 177.584 -0.149 0.000 1.156 50 A CA 0.912 52.859 52.037 -0.151 0.000 0.701 50 A CB -0.352 18.611 19.000 -0.061 0.000 0.816 50 A HN 1.485 nan 8.150 nan 0.000 0.458 51 S N -1.945 113.647 115.700 -0.179 0.000 2.643 51 S HA 0.352 4.822 4.470 -0.001 0.000 0.266 51 S C -0.877 173.639 174.600 -0.140 0.000 1.130 51 S CA -0.762 57.358 58.200 -0.134 0.000 0.817 51 S CB 0.606 63.755 63.200 -0.086 0.000 1.107 51 S HN 0.305 nan 8.310 nan 0.000 0.471 52 E N 0.045 120.187 120.200 -0.098 0.000 2.415 52 E HA 0.380 4.730 4.350 -0.001 0.000 0.263 52 E C 1.133 177.694 176.600 -0.066 0.000 0.995 52 E CA 1.100 57.454 56.400 -0.076 0.000 0.915 52 E CB -0.139 29.532 29.700 -0.048 0.000 0.951 52 E HN 1.604 nan 8.360 nan 0.000 0.449 53 G N 3.589 112.355 108.800 -0.057 0.000 2.221 53 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.265 53 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.265 53 G C -0.185 174.680 174.900 -0.057 0.000 1.041 53 G CA 0.459 45.532 45.100 -0.044 0.000 0.807 53 G HN 0.562 nan 8.290 nan 0.000 0.502 54 T N 0.188 114.689 114.554 -0.088 0.000 3.109 54 T HA 0.661 5.010 4.350 -0.001 0.000 0.311 54 T C -0.115 174.492 174.700 -0.155 0.000 1.011 54 T CA 0.128 62.163 62.100 -0.108 0.000 1.026 54 T CB 2.117 70.915 68.868 -0.117 0.000 1.047 54 T HN 1.116 nan 8.240 nan 0.000 0.448 55 T N 0.197 114.679 114.554 -0.120 0.000 2.900 55 T HA 0.816 5.166 4.350 -0.001 0.000 0.295 55 T C -1.685 172.943 174.700 -0.120 0.000 1.044 55 T CA -0.839 61.195 62.100 -0.111 0.000 0.995 55 T CB 2.323 71.197 68.868 0.010 0.000 1.072 55 T HN 0.378 nan 8.240 nan 0.000 0.473 56 D N 1.035 121.304 120.400 -0.219 0.000 2.756 56 D HA 0.321 4.960 4.640 -0.001 0.000 0.226 56 D C -0.630 175.663 176.300 -0.011 0.000 1.186 56 D CA -0.721 53.153 54.000 -0.210 0.000 0.845 56 D CB 2.551 43.023 40.800 -0.547 0.000 1.610 56 D HN 0.529 nan 8.370 nan 0.000 0.465 57 K N 0.544 120.927 120.400 -0.029 0.000 2.350 57 K HA 0.426 4.746 4.320 -0.001 0.000 0.279 57 K C 0.688 177.258 176.600 -0.049 0.000 1.027 57 K CA -0.236 55.867 56.287 -0.306 0.000 0.969 57 K CB 1.085 33.446 32.500 -0.233 0.000 0.954 57 K HN 0.428 nan 8.250 nan 0.000 0.474 58 G N 1.785 110.504 108.800 -0.135 0.000 2.714 58 G HA2 -0.001 3.958 3.960 -0.001 0.000 0.197 58 G HA3 -0.001 3.958 3.960 -0.001 0.000 0.197 58 G C 0.344 175.237 174.900 -0.011 0.000 1.449 58 G CA -0.220 44.895 45.100 0.026 0.000 1.065 58 G HN 0.693 nan 8.290 nan 0.000 0.575 59 E N -1.243 118.970 120.200 0.021 0.000 2.107 59 E HA -0.003 4.346 4.350 -0.001 0.000 0.191 59 E C 0.943 177.560 176.600 0.029 0.000 0.982 59 E CA 1.077 57.497 56.400 0.033 0.000 0.809 59 E CB 0.084 29.819 29.700 0.058 0.000 0.756 59 E HN 0.247 nan 8.360 nan 0.000 0.459 60 V N -1.316 118.618 119.914 0.033 0.000 2.405 60 V HA 0.237 4.357 4.120 -0.001 0.000 0.253 60 V C -2.293 173.867 176.094 0.109 0.000 0.963 60 V CA -1.213 61.135 62.300 0.079 0.000 1.003 60 V CB 0.767 32.663 31.823 0.122 0.000 1.251 60 V HN -0.021 nan 8.190 nan 0.000 0.520 61 P HA -0.019 nan 4.420 nan 0.000 0.231 61 P C 0.473 177.951 177.300 0.297 0.000 1.168 61 P CA 0.396 63.494 63.100 -0.004 0.000 0.779 61 P CB 0.111 31.578 31.700 -0.389 0.000 0.844 62 N N 1.161 119.980 118.700 0.199 0.000 2.365 62 N HA 0.180 4.919 4.740 -0.001 0.000 0.265 62 N C 0.920 176.451 175.510 0.036 0.000 1.288 62 N CA 1.194 54.320 53.050 0.127 0.000 0.869 62 N CB -0.039 38.494 38.487 0.077 0.000 1.071 62 N HN 0.149 nan 8.380 nan 0.000 0.480 66 N N 0.440 119.137 118.700 -0.004 0.000 2.312 66 N HA 0.850 5.590 4.740 -0.001 0.000 0.296 66 N C -1.667 173.599 175.510 -0.407 0.000 1.193 66 N CA -1.010 51.895 53.050 -0.243 0.000 0.773 66 N CB 2.799 41.195 38.487 -0.151 0.000 1.435 66 N HN 0.402 nan 8.380 nan 0.000 0.484 67 V N -1.904 117.682 119.914 -0.546 0.000 3.040 67 V HA 0.861 4.980 4.120 -0.001 0.000 0.312 67 V C -0.632 175.358 176.094 -0.174 0.000 1.115 67 V CA -0.753 61.297 62.300 -0.416 0.000 0.998 67 V CB 1.658 33.211 31.823 -0.450 0.000 1.042 67 V HN 0.612 nan 8.190 nan 0.000 0.433 68 S N 1.698 117.370 115.700 -0.047 0.000 2.614 68 S HA 0.711 5.181 4.470 -0.001 0.000 0.288 68 S C -0.807 173.934 174.600 0.235 0.000 1.137 68 S CA -0.703 57.531 58.200 0.057 0.000 0.992 68 S CB 1.598 64.797 63.200 -0.002 0.000 1.026 68 S HN 1.080 nan 8.310 nan 0.000 0.486 69 R N 3.991 124.610 120.500 0.198 0.000 2.335 69 R HA 0.628 4.967 4.340 -0.001 0.000 0.302 69 R C 0.838 177.173 176.300 0.058 0.000 1.147 69 R CA 0.042 56.239 56.100 0.160 0.000 1.111 69 R CB 0.052 30.349 30.300 -0.005 0.000 1.122 69 R HN 0.665 nan 8.270 nan 0.000 0.557 70 L N 1.766 123.028 121.223 0.064 0.000 2.270 70 L HA 0.228 4.567 4.340 -0.001 0.000 0.210 70 L C 0.511 177.390 176.870 0.015 0.000 1.104 70 L CA 1.698 56.556 54.840 0.030 0.000 0.804 70 L CB -1.437 40.640 42.059 0.031 0.000 0.937 70 L HN 0.840 nan 8.230 nan 0.000 0.450 71 N N -4.632 114.079 118.700 0.017 0.000 3.204 71 N HA 0.292 5.031 4.740 -0.001 0.000 0.285 71 N C 0.367 175.871 175.510 -0.010 0.000 1.536 71 N CA -0.612 52.439 53.050 0.002 0.000 0.832 71 N CB 0.458 38.950 38.487 0.007 0.000 1.645 71 N HN -0.148 nan 8.380 nan 0.000 0.586 72 K N 0.017 120.407 120.400 -0.016 0.000 2.147 72 K HA 0.049 4.368 4.320 -0.001 0.000 0.205 72 K C 1.381 177.969 176.600 -0.020 0.000 1.049 72 K CA 1.073 57.344 56.287 -0.026 0.000 0.936 72 K CB -0.187 32.302 32.500 -0.019 0.000 0.722 72 K HN 0.502 nan 8.250 nan 0.000 0.446 73 R N 0.485 120.983 120.500 -0.003 0.000 2.093 73 R HA 0.002 4.342 4.340 -0.001 0.000 0.224 73 R C 0.237 176.554 176.300 0.030 0.000 1.101 73 R CA 0.765 56.867 56.100 0.004 0.000 0.979 73 R CB 0.288 30.591 30.300 0.007 0.000 0.877 73 R HN 0.216 nan 8.270 nan 0.000 0.441 74 E N -0.267 119.968 120.200 0.058 0.000 2.199 74 E HA 0.254 4.603 4.350 -0.001 0.000 0.269 74 E C -1.592 175.142 176.600 0.224 0.000 0.899 74 E CA -0.584 55.884 56.400 0.114 0.000 0.772 74 E CB 2.012 31.767 29.700 0.090 0.000 1.155 74 E HN -0.120 nan 8.360 nan 0.000 0.408 75 F N 1.802 121.790 119.950 0.063 0.000 2.659 75 F HA 0.321 4.848 4.527 -0.000 0.000 0.342 75 F C -1.064 174.931 175.800 0.324 0.000 1.168 75 F CA -0.974 57.101 58.000 0.125 0.000 1.003 75 F CB 1.283 40.313 39.000 0.050 0.000 1.267 75 F HN 0.216 nan 8.300 nan 0.000 0.463 76 S N 5.914 121.681 115.700 0.111 0.000 2.508 76 S HA 0.639 5.108 4.470 -0.001 0.000 0.284 76 S C -1.019 173.376 174.600 -0.343 0.000 1.192 76 S CA -0.501 57.679 58.200 -0.034 0.000 1.070 76 S CB 1.525 64.704 63.200 -0.035 0.000 1.004 76 S HN 0.595 nan 8.310 nan 0.000 0.493 77 L N 4.177 125.059 121.223 -0.569 0.000 2.305 77 L HA 0.633 4.973 4.340 -0.001 0.000 0.284 77 L C -0.304 176.252 176.870 -0.522 0.000 1.013 77 L CA -0.403 53.928 54.840 -0.848 0.000 0.819 77 L CB 1.029 42.036 42.059 -1.753 0.000 1.227 77 L HN 0.677 nan 8.230 nan 0.000 0.417 78 R N 4.416 124.715 120.500 -0.335 0.000 2.514 78 R HA 0.704 5.043 4.340 -0.001 0.000 0.301 78 R C -1.714 174.505 176.300 -0.135 0.000 0.962 78 R CA -0.647 55.323 56.100 -0.217 0.000 0.882 78 R CB 1.162 31.365 30.300 -0.162 0.000 1.143 78 R HN 0.617 nan 8.270 nan 0.000 0.452 79 L N 4.440 125.576 121.223 -0.144 0.000 2.264 79 L HA 0.287 4.626 4.340 -0.001 0.000 0.287 79 L C 1.085 177.883 176.870 -0.121 0.000 1.039 79 L CA 0.031 54.784 54.840 -0.146 0.000 0.829 79 L CB 1.521 43.487 42.059 -0.155 0.000 1.211 79 L HN 0.779 nan 8.230 nan 0.000 0.427 80 E N 0.599 120.732 120.200 -0.111 0.000 2.046 80 E HA -0.026 4.323 4.350 -0.001 0.000 0.190 80 E C 0.299 176.857 176.600 -0.070 0.000 0.982 80 E CA 0.704 57.056 56.400 -0.080 0.000 0.800 80 E CB 0.387 30.047 29.700 -0.066 0.000 0.756 80 E HN 0.418 nan 8.360 nan 0.000 0.449 81 S N 0.017 115.669 115.700 -0.081 0.000 2.664 81 S HA 0.512 4.981 4.470 -0.001 0.000 0.262 81 S C -0.757 173.800 174.600 -0.072 0.000 1.229 81 S CA -0.457 57.706 58.200 -0.061 0.000 1.151 81 S CB 0.602 63.773 63.200 -0.048 0.000 1.054 81 S HN 0.215 nan 8.310 nan 0.000 0.483 82 A N 3.670 126.457 122.820 -0.055 0.000 2.488 82 A HA 0.668 4.988 4.320 -0.001 0.000 0.249 82 A C 0.533 178.105 177.584 -0.020 0.000 1.083 82 A CA 0.109 52.119 52.037 -0.044 0.000 0.768 82 A CB 0.005 18.995 19.000 -0.017 0.000 1.017 82 A HN 1.189 nan 8.150 nan 0.000 0.496 83 A N 4.001 126.810 122.820 -0.018 0.000 2.374 83 A HA 0.766 5.085 4.320 -0.001 0.000 0.317 83 A C -1.902 175.710 177.584 0.046 0.000 1.094 83 A CA -1.796 50.246 52.037 0.009 0.000 0.765 83 A CB 1.017 20.012 19.000 -0.009 0.000 1.268 83 A HN 0.484 nan 8.150 nan 0.000 0.438 84 P HA -0.204 nan 4.420 nan 0.000 0.218 84 P C 1.550 178.912 177.300 0.103 0.000 1.146 84 P CA 2.187 65.344 63.100 0.096 0.000 0.820 84 P CB 0.138 31.892 31.700 0.092 0.000 0.778 85 S N -1.373 114.377 115.700 0.083 0.000 2.507 85 S HA -0.140 4.329 4.470 -0.001 0.000 0.235 85 S C 1.683 176.357 174.600 0.124 0.000 0.988 85 S CA 0.731 58.986 58.200 0.092 0.000 0.944 85 S CB -0.935 62.308 63.200 0.071 0.000 0.762 85 S HN 0.276 nan 8.310 nan 0.000 0.526 86 Q N 0.890 120.772 119.800 0.136 0.000 2.360 86 Q HA 0.129 4.469 4.340 -0.001 0.000 0.202 86 Q C -0.249 175.923 176.000 0.287 0.000 0.915 86 Q CA 0.101 56.044 55.803 0.234 0.000 0.943 86 Q CB 0.087 28.920 28.738 0.158 0.000 1.064 86 Q HN 0.438 nan 8.270 nan 0.000 0.511 87 T N 1.126 115.800 114.554 0.200 0.000 2.758 87 T HA 0.150 4.499 4.350 -0.001 0.000 0.281 87 T C -0.108 174.677 174.700 0.140 0.000 0.963 87 T CA 0.340 62.555 62.100 0.191 0.000 1.201 87 T CB 0.351 69.320 68.868 0.167 0.000 0.906 87 T HN 0.059 nan 8.240 nan 0.000 0.528 88 S N 2.304 118.074 115.700 0.117 0.000 2.683 88 S HA 0.557 5.026 4.470 -0.001 0.000 0.269 88 S C -1.553 172.973 174.600 -0.124 0.000 1.165 88 S CA -0.786 57.364 58.200 -0.082 0.000 0.840 88 S CB 0.987 63.977 63.200 -0.348 0.000 1.169 88 S HN 0.382 nan 8.310 nan 0.000 0.490 89 V N 2.598 122.374 119.914 -0.230 0.000 2.417 89 V HA 0.536 4.656 4.120 -0.001 0.000 0.291 89 V C -1.445 174.443 176.094 -0.344 0.000 1.024 89 V CA -0.394 61.770 62.300 -0.226 0.000 0.861 89 V CB 0.782 32.519 31.823 -0.144 0.000 0.985 89 V HN 0.764 nan 8.190 nan 0.000 0.436 90 Y N 4.162 124.349 120.300 -0.189 0.000 2.341 90 Y HA 0.682 5.232 4.550 -0.001 0.000 0.337 90 Y C -0.420 175.446 175.900 -0.058 0.000 1.014 90 Y CA -0.627 57.488 58.100 0.024 0.000 1.111 90 Y CB 1.666 40.157 38.460 0.050 0.000 1.194 90 Y HN 0.512 nan 8.280 nan 0.000 0.462 91 F N 1.918 122.196 119.950 0.546 0.000 2.518 91 F HA 0.428 4.954 4.527 -0.001 0.000 0.323 91 F C -0.263 175.714 175.800 0.295 0.000 1.129 91 F CA -0.984 57.261 58.000 0.407 0.000 0.920 91 F CB 1.183 40.403 39.000 0.367 0.000 1.160 91 F HN 0.438 nan 8.300 nan 0.000 0.440 92 c N 3.508 122.121 118.600 0.021 0.000 2.401 92 c HA 0.917 5.486 4.570 -0.001 0.000 0.365 92 c C -0.043 174.001 174.090 -0.076 0.000 1.250 92 c CA -0.129 55.921 56.329 -0.465 0.000 2.131 92 c CB -0.643 41.321 42.510 -0.911 0.000 2.445 92 c HN 0.908 nan 8.230 nan 0.000 0.550 93 A N 3.554 126.318 122.820 -0.094 0.000 2.449 93 A HA 0.772 5.092 4.320 -0.001 0.000 0.302 93 A C -0.525 177.026 177.584 -0.055 0.000 1.048 93 A CA -0.245 51.618 52.037 -0.289 0.000 0.708 93 A CB 1.618 20.359 19.000 -0.432 0.000 1.274 93 A HN 0.998 nan 8.150 nan 0.000 0.410 94 S N 3.154 118.788 115.700 -0.111 0.000 2.356 94 S HA 0.513 4.983 4.470 -0.001 0.000 0.171 94 S C -2.781 171.743 174.600 -0.127 0.000 1.399 94 S CA -1.026 57.205 58.200 0.051 0.000 1.225 94 S CB 0.590 63.861 63.200 0.119 0.000 1.271 94 S HN 0.579 nan 8.310 nan 0.000 0.427 98 L N 0.577 121.814 121.223 0.023 0.000 2.664 98 L HA 0.485 4.825 4.340 -0.001 0.000 0.233 98 L C 1.758 178.747 176.870 0.197 0.000 1.113 98 L CA 0.885 55.780 54.840 0.092 0.000 0.896 98 L CB 0.877 42.959 42.059 0.038 0.000 1.163 98 L HN 0.584 nan 8.230 nan 0.000 0.497 99 A N -0.642 122.381 122.820 0.339 0.000 2.911 99 A HA 0.416 4.736 4.320 -0.001 0.000 0.304 99 A C 1.652 179.368 177.584 0.221 0.000 1.144 99 A CA 0.251 52.469 52.037 0.302 0.000 0.988 99 A CB -0.409 18.762 19.000 0.284 0.000 1.141 99 A HN 0.285 nan 8.150 nan 0.000 0.552 100 G N 0.389 109.329 108.800 0.233 0.000 2.532 100 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.222 100 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.222 100 G C 0.598 175.413 174.900 -0.141 0.000 1.102 100 G CA 0.949 46.018 45.100 -0.051 0.000 0.742 100 G HN 0.741 nan 8.290 nan 0.000 0.577 106 Q N 1.637 121.287 119.800 -0.250 0.000 2.322 106 Q HA 0.260 4.599 4.340 -0.001 0.000 0.256 106 Q C -1.034 174.951 176.000 -0.024 0.000 0.960 106 Q CA 0.395 56.108 55.803 -0.149 0.000 0.934 106 Q CB 0.453 29.178 28.738 -0.021 0.000 1.200 106 Q HN 0.702 nan 8.270 nan 0.000 0.435 107 Y N 2.850 123.200 120.300 0.083 0.000 2.449 107 Y HA 0.276 4.825 4.550 -0.001 0.000 0.254 107 Y C -0.374 175.368 175.900 -0.264 0.000 1.140 107 Y CA -0.567 57.502 58.100 -0.051 0.000 1.272 107 Y CB 0.816 39.235 38.460 -0.069 0.000 1.114 107 Y HN 0.443 nan 8.280 nan 0.000 0.525 108 F N 0.001 120.040 119.950 0.148 0.000 2.508 108 F HA 0.565 5.092 4.527 -0.000 0.000 0.325 108 F C 0.833 176.707 175.800 0.123 0.000 1.090 108 F CA -1.315 56.757 58.000 0.119 0.000 0.945 108 F CB 1.114 40.133 39.000 0.032 0.000 1.156 108 F HN -0.171 nan 8.300 nan 0.000 0.463 109 G N 1.735 110.718 108.800 0.304 0.000 2.651 109 G HA2 0.323 4.283 3.960 -0.001 0.000 0.260 109 G HA3 0.323 4.283 3.960 -0.001 0.000 0.260 109 G C -2.089 172.984 174.900 0.289 0.000 1.216 109 G CA -1.116 44.110 45.100 0.210 0.000 0.913 109 G HN 0.462 nan 8.290 nan 0.000 0.535 110 P HA 0.168 nan 4.420 nan 0.000 0.237 110 P C 0.810 178.114 177.300 0.005 0.000 1.178 110 P CA 1.098 64.266 63.100 0.113 0.000 0.766 110 P CB 0.125 31.838 31.700 0.022 0.000 0.876 111 G N -0.316 108.395 108.800 -0.148 0.000 2.721 111 G HA2 0.011 3.971 3.960 -0.001 0.000 0.686 111 G HA3 0.011 3.971 3.960 -0.001 0.000 0.686 111 G C -0.440 174.196 174.900 -0.441 0.000 1.236 111 G CA -0.421 44.274 45.100 -0.675 0.000 0.786 111 G HN 0.379 nan 8.290 nan 0.000 0.616 112 T N -0.054 114.283 114.554 -0.362 0.000 2.824 112 T HA 0.708 5.057 4.350 -0.001 0.000 0.282 112 T C 0.199 174.716 174.700 -0.304 0.000 0.993 112 T CA -0.728 61.174 62.100 -0.329 0.000 0.967 112 T CB 1.379 70.157 68.868 -0.150 0.000 0.960 112 T HN 0.719 nan 8.240 nan 0.000 0.441 113 R N 3.228 123.421 120.500 -0.512 0.000 2.202 113 R HA 0.438 4.778 4.340 -0.001 0.000 0.334 113 R C -0.707 175.533 176.300 -0.100 0.000 1.036 113 R CA -0.586 55.297 56.100 -0.363 0.000 0.878 113 R CB 1.027 30.951 30.300 -0.627 0.000 1.067 113 R HN 0.680 nan 8.270 nan 0.000 0.457 114 L N 2.371 123.675 121.223 0.136 0.000 2.333 114 L HA 0.439 4.779 4.340 -0.001 0.000 0.280 114 L C -0.871 176.162 176.870 0.271 0.000 1.004 114 L CA -0.194 54.786 54.840 0.234 0.000 0.820 114 L CB 2.188 44.369 42.059 0.204 0.000 1.247 114 L HN 0.437 nan 8.230 nan 0.000 0.416 115 T N 4.277 118.976 114.554 0.242 0.000 2.792 115 T HA 0.471 4.821 4.350 -0.001 0.000 0.280 115 T C -0.634 174.139 174.700 0.122 0.000 0.990 115 T CA -0.367 61.811 62.100 0.130 0.000 0.960 115 T CB 1.595 70.415 68.868 -0.081 0.000 0.939 115 T HN 0.311 nan 8.240 nan 0.000 0.439 116 V N 3.631 123.631 119.914 0.144 0.000 2.350 116 V HA 0.548 4.667 4.120 -0.001 0.000 0.276 116 V C 0.582 176.781 176.094 0.174 0.000 1.028 116 V CA -0.506 61.874 62.300 0.134 0.000 0.860 116 V CB 1.288 33.175 31.823 0.106 0.000 0.990 116 V HN 0.951 nan 8.190 nan 0.000 0.453 117 T N 2.342 117.012 114.554 0.193 0.000 2.949 117 T HA 0.369 4.718 4.350 -0.001 0.000 0.287 117 T C 0.818 175.601 174.700 0.138 0.000 1.034 117 T CA -0.336 61.901 62.100 0.228 0.000 1.018 117 T CB 2.005 71.098 68.868 0.375 0.000 1.135 117 T HN 0.751 nan 8.240 nan 0.000 0.532 118 E N 0.848 121.109 120.200 0.101 0.000 2.216 118 E HA 0.095 4.444 4.350 -0.001 0.000 0.192 118 E C -0.075 176.560 176.600 0.058 0.000 0.988 118 E CA 0.769 57.207 56.400 0.063 0.000 0.834 118 E CB 0.283 30.007 29.700 0.040 0.000 0.772 118 E HN 0.560 nan 8.360 nan 0.000 0.479 119 D N -1.565 118.878 120.400 0.071 0.000 2.927 119 D HA 0.097 4.736 4.640 -0.001 0.000 0.219 119 D C 0.453 176.820 176.300 0.112 0.000 1.248 119 D CA -0.371 53.669 54.000 0.068 0.000 0.861 119 D CB 1.166 41.989 40.800 0.037 0.000 1.677 119 D HN -0.004 nan 8.370 nan 0.000 0.511 120 L N 2.759 124.060 121.223 0.130 0.000 2.376 120 L HA -0.067 4.273 4.340 -0.001 0.000 0.219 120 L C 2.153 179.189 176.870 0.275 0.000 1.133 120 L CA 0.731 55.695 54.840 0.207 0.000 0.816 120 L CB -0.157 42.039 42.059 0.228 0.000 0.933 120 L HN 0.380 nan 8.230 nan 0.000 0.449 121 K N -0.850 119.653 120.400 0.171 0.000 2.525 121 K HA -0.048 4.271 4.320 -0.001 0.000 0.192 121 K C 1.053 177.689 176.600 0.060 0.000 1.029 121 K CA 0.770 57.140 56.287 0.138 0.000 1.029 121 K CB -0.331 32.150 32.500 -0.032 0.000 0.814 121 K HN 0.311 nan 8.250 nan 0.000 0.503 122 N N 0.858 119.624 118.700 0.110 0.000 2.459 122 N HA -0.030 4.710 4.740 -0.001 0.000 0.181 122 N C -0.493 175.184 175.510 0.279 0.000 1.046 122 N CA 0.136 53.263 53.050 0.129 0.000 0.904 122 N CB 0.282 38.722 38.487 -0.077 0.000 0.964 122 N HN -0.043 nan 8.380 nan 0.000 0.444 123 V N 1.635 121.687 119.914 0.229 0.000 2.508 123 V HA 0.152 4.272 4.120 -0.001 0.000 0.281 123 V C -0.512 175.570 176.094 -0.020 0.000 1.041 123 V CA 0.290 62.777 62.300 0.313 0.000 1.016 123 V CB -0.095 31.873 31.823 0.242 0.000 0.984 123 V HN 0.036 nan 8.190 nan 0.000 0.478 124 F N 5.937 126.031 119.950 0.241 0.000 2.581 124 F HA 0.552 5.078 4.527 -0.001 0.000 0.311 124 F C -2.283 173.333 175.800 -0.307 0.000 1.113 124 F CA -2.137 55.882 58.000 0.032 0.000 0.935 124 F CB 2.811 41.848 39.000 0.063 0.000 1.232 124 F HN 0.317 nan 8.300 nan 0.000 0.445 125 P HA 0.241 nan 4.420 nan 0.000 0.276 125 P C -2.812 174.249 177.300 -0.398 0.000 1.252 125 P CA -1.761 60.779 63.100 -0.933 0.000 0.802 125 P CB 0.483 31.892 31.700 -0.485 0.000 1.035 126 P HA 0.240 nan 4.420 nan 0.000 0.278 126 P C -0.398 176.879 177.300 -0.039 0.000 1.238 126 P CA 0.006 63.078 63.100 -0.047 0.000 0.794 126 P CB 0.829 32.452 31.700 -0.129 0.000 0.955 127 E N 0.650 120.870 120.200 0.034 0.000 2.249 127 E HA 0.383 4.732 4.350 -0.001 0.000 0.280 127 E C -0.695 175.924 176.600 0.031 0.000 1.016 127 E CA -0.841 55.570 56.400 0.019 0.000 0.830 127 E CB 1.244 30.961 29.700 0.028 0.000 1.081 127 E HN 0.182 nan 8.360 nan 0.000 0.395 128 V N 2.030 121.944 119.914 -0.001 0.000 2.487 128 V HA 0.672 4.791 4.120 -0.001 0.000 0.298 128 V C -0.465 175.619 176.094 -0.017 0.000 1.028 128 V CA -0.645 61.650 62.300 -0.009 0.000 0.860 128 V CB 1.551 33.338 31.823 -0.060 0.000 0.991 128 V HN 0.766 nan 8.190 nan 0.000 0.427 129 A N 4.169 126.993 122.820 0.006 0.000 2.435 129 A HA 0.926 5.245 4.320 -0.001 0.000 0.304 129 A C -1.188 176.360 177.584 -0.060 0.000 1.064 129 A CA -0.610 51.379 52.037 -0.080 0.000 0.727 129 A CB 2.090 20.999 19.000 -0.151 0.000 1.284 129 A HN 0.642 nan 8.150 nan 0.000 0.415 130 V N 1.732 121.553 119.914 -0.154 0.000 2.417 130 V HA 0.506 4.626 4.120 -0.001 0.000 0.291 130 V C -1.213 174.777 176.094 -0.172 0.000 1.024 130 V CA -0.233 62.062 62.300 -0.007 0.000 0.861 130 V CB 1.027 32.902 31.823 0.085 0.000 0.985 130 V HN 0.683 nan 8.190 nan 0.000 0.436 131 F N 2.349 122.341 119.950 0.070 0.000 2.411 131 F HA 0.466 4.993 4.527 -0.001 0.000 0.352 131 F C 0.813 176.581 175.800 -0.053 0.000 1.123 131 F CA -0.618 57.396 58.000 0.023 0.000 1.044 131 F CB 1.126 40.134 39.000 0.013 0.000 1.135 131 F HN 0.476 nan 8.300 nan 0.000 0.461 132 E N 4.071 124.307 120.200 0.059 0.000 2.373 132 E HA 0.221 4.571 4.350 -0.001 0.000 0.263 132 E C -2.214 174.249 176.600 -0.229 0.000 1.073 132 E CA -1.808 54.500 56.400 -0.153 0.000 0.894 132 E CB 0.279 30.018 29.700 0.065 0.000 1.008 132 E HN 0.265 nan 8.360 nan 0.000 0.420 133 P HA -0.053 nan 4.420 nan 0.000 0.269 133 P C -0.620 176.570 177.300 -0.183 0.000 1.209 133 P CA -0.072 62.783 63.100 -0.409 0.000 0.776 133 P CB 0.529 31.820 31.700 -0.680 0.000 0.876 134 S N 0.180 115.819 115.700 -0.102 0.000 2.576 134 S HA 0.292 4.761 4.470 -0.001 0.000 0.276 134 S C 1.469 176.066 174.600 -0.004 0.000 1.339 134 S CA 0.107 58.289 58.200 -0.029 0.000 1.039 134 S CB 0.476 63.661 63.200 -0.025 0.000 0.902 134 S HN 0.518 nan 8.310 nan 0.000 0.516 135 E N 1.673 121.895 120.200 0.036 0.000 2.274 135 E HA 0.101 4.451 4.350 -0.001 0.000 0.194 135 E C 2.140 178.769 176.600 0.048 0.000 0.996 135 E CA 1.285 57.722 56.400 0.061 0.000 0.840 135 E CB -1.082 28.661 29.700 0.072 0.000 0.772 135 E HN 1.019 nan 8.360 nan 0.000 0.491 136 A N 0.646 123.482 122.820 0.027 0.000 1.898 136 A HA -0.131 4.188 4.320 -0.001 0.000 0.216 136 A C 2.213 179.823 177.584 0.043 0.000 1.181 136 A CA 1.694 53.743 52.037 0.021 0.000 0.620 136 A CB -0.198 18.794 19.000 -0.014 0.000 0.819 136 A HN 0.554 nan 8.150 nan 0.000 0.442 137 E N -0.068 120.146 120.200 0.023 0.000 2.051 137 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 137 E C 1.904 178.538 176.600 0.056 0.000 0.991 137 E CA 1.308 57.729 56.400 0.036 0.000 0.799 137 E CB -0.226 29.462 29.700 -0.020 0.000 0.748 137 E HN 0.638 nan 8.360 nan 0.000 0.449 138 I N 1.320 121.915 120.570 0.042 0.000 2.163 138 I HA -0.312 3.858 4.170 -0.001 0.000 0.243 138 I C 2.682 178.843 176.117 0.073 0.000 1.085 138 I CA 1.676 63.013 61.300 0.062 0.000 1.347 138 I CB -0.286 37.771 38.000 0.095 0.000 1.044 138 I HN 0.192 nan 8.210 nan 0.000 0.408 139 S N -1.052 114.697 115.700 0.082 0.000 2.428 139 S HA -0.220 4.249 4.470 -0.001 0.000 0.230 139 S C 1.901 176.561 174.600 0.099 0.000 1.014 139 S CA 1.039 59.288 58.200 0.082 0.000 0.957 139 S CB -0.508 62.739 63.200 0.079 0.000 0.784 139 S HN 0.528 nan 8.310 nan 0.000 0.499 140 H N 1.938 121.013 119.070 0.009 0.000 2.465 140 H HA 0.140 4.696 4.556 -0.001 0.000 0.289 140 H C 1.956 177.284 175.328 0.001 0.000 1.022 140 H CA 1.831 57.881 56.048 0.003 0.000 1.340 140 H CB 0.145 29.905 29.762 -0.003 0.000 1.437 140 H HN 0.611 nan 8.280 nan 0.000 0.539 141 T N -3.676 110.875 114.554 -0.004 0.000 3.016 141 T HA 0.099 4.448 4.350 -0.001 0.000 0.271 141 T C 0.393 175.079 174.700 -0.024 0.000 0.968 141 T CA 0.011 62.080 62.100 -0.052 0.000 0.891 141 T CB 0.456 69.323 68.868 -0.001 0.000 1.149 141 T HN 0.166 nan 8.240 nan 0.000 0.524 142 Q N 0.531 120.334 119.800 0.005 0.000 2.468 142 Q HA -0.132 4.208 4.340 -0.001 0.000 0.256 142 Q C -0.466 175.552 176.000 0.030 0.000 0.984 142 Q CA 1.173 56.991 55.803 0.024 0.000 1.110 142 Q CB -1.575 27.172 28.738 0.016 0.000 1.527 142 Q HN 0.580 nan 8.270 nan 0.000 0.535 143 K N -0.476 119.932 120.400 0.014 0.000 2.340 143 K HA 0.846 5.166 4.320 -0.001 0.000 0.244 143 K C -0.505 176.079 176.600 -0.027 0.000 0.973 143 K CA -0.305 55.981 56.287 -0.003 0.000 0.828 143 K CB 2.291 34.774 32.500 -0.028 0.000 1.226 143 K HN 0.053 nan 8.250 nan 0.000 0.437 144 A N 1.207 123.987 122.820 -0.067 0.000 2.357 144 A HA 0.501 4.821 4.320 -0.001 0.000 0.295 144 A C -0.828 176.592 177.584 -0.274 0.000 1.121 144 A CA -0.590 51.335 52.037 -0.187 0.000 0.742 144 A CB 0.787 19.662 19.000 -0.208 0.000 1.181 144 A HN 0.494 nan 8.150 nan 0.000 0.454 145 T N 3.409 117.791 114.554 -0.287 0.000 2.749 145 T HA 0.522 4.871 4.350 -0.001 0.000 0.287 145 T C -0.288 174.203 174.700 -0.349 0.000 0.970 145 T CA -0.087 61.843 62.100 -0.283 0.000 0.980 145 T CB 0.396 69.155 68.868 -0.181 0.000 0.924 145 T HN 0.391 nan 8.240 nan 0.000 0.456 146 L N 3.631 124.612 121.223 -0.403 0.000 2.307 146 L HA 0.565 4.904 4.340 -0.001 0.000 0.282 146 L C -0.155 176.675 176.870 -0.066 0.000 1.051 146 L CA -0.512 54.145 54.840 -0.306 0.000 0.804 146 L CB 1.402 43.218 42.059 -0.405 0.000 1.197 146 L HN 0.367 nan 8.230 nan 0.000 0.431 147 V N 1.929 121.927 119.914 0.139 0.000 2.448 147 V HA 0.369 4.489 4.120 -0.001 0.000 0.295 147 V C -0.433 175.931 176.094 0.450 0.000 1.025 147 V CA -0.674 61.782 62.300 0.259 0.000 0.859 147 V CB 1.747 33.636 31.823 0.110 0.000 0.988 147 V HN 0.901 nan 8.190 nan 0.000 0.431 148 c N 6.697 125.581 118.600 0.474 0.000 2.355 148 c HA 0.838 5.407 4.570 -0.001 0.000 0.332 148 c C -0.616 173.605 174.090 0.219 0.000 1.255 148 c CA -0.473 56.016 56.329 0.266 0.000 1.792 148 c CB 0.534 42.990 42.510 -0.089 0.000 2.300 148 c HN 0.810 nan 8.230 nan 0.000 0.515 149 L N 5.465 126.823 121.223 0.225 0.000 2.406 149 L HA 0.657 4.996 4.340 -0.001 0.000 0.270 149 L C 0.048 177.017 176.870 0.166 0.000 0.982 149 L CA 0.107 55.077 54.840 0.215 0.000 0.843 149 L CB 1.389 43.637 42.059 0.316 0.000 1.225 149 L HN 0.885 nan 8.230 nan 0.000 0.412 150 A N 2.780 125.698 122.820 0.163 0.000 2.249 150 A HA 0.789 5.108 4.320 -0.001 0.000 0.314 150 A C -0.080 177.715 177.584 0.353 0.000 1.290 150 A CA -0.143 52.007 52.037 0.189 0.000 0.893 150 A CB 0.348 19.398 19.000 0.084 0.000 1.165 150 A HN 0.643 nan 8.150 nan 0.000 0.530 151 T N -1.115 113.606 114.554 0.277 0.000 2.916 151 T HA 0.686 5.035 4.350 -0.001 0.000 0.292 151 T C 0.772 175.566 174.700 0.158 0.000 1.055 151 T CA 0.017 62.233 62.100 0.193 0.000 1.009 151 T CB 1.506 70.431 68.868 0.096 0.000 1.118 151 T HN 2.272 nan 8.240 nan 0.000 0.497 152 G N 1.007 109.808 108.800 0.000 0.000 2.159 152 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.256 152 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.256 152 G C -0.109 174.802 174.900 0.017 0.000 0.977 152 G CA 0.229 45.288 45.100 -0.069 0.000 0.652 152 G HN 1.353 nan 8.290 nan 0.000 0.531 153 F N -0.677 119.325 119.950 0.087 0.000 2.379 153 F HA 0.822 5.349 4.527 -0.001 0.000 0.332 153 F C -0.206 175.831 175.800 0.394 0.000 1.096 153 F CA -2.375 55.702 58.000 0.128 0.000 1.105 153 F CB 0.962 39.966 39.000 0.007 0.000 1.189 153 F HN 0.157 nan 8.300 nan 0.000 0.515 154 Y N 4.317 124.900 120.300 0.471 0.000 2.441 154 Y HA 0.500 5.050 4.550 -0.001 0.000 0.334 154 Y C -2.866 173.332 175.900 0.497 0.000 1.061 154 Y CA -2.481 55.899 58.100 0.466 0.000 1.032 154 Y CB 2.416 41.095 38.460 0.366 0.000 1.266 154 Y HN 0.530 nan 8.280 nan 0.000 0.441 155 P HA 0.107 nan 4.420 nan 0.000 0.289 155 P C -0.623 176.638 177.300 -0.064 0.000 1.299 155 P CA -0.107 62.570 63.100 -0.706 0.000 0.766 155 P CB 0.833 31.910 31.700 -1.039 0.000 1.226 156 D N -1.011 119.231 120.400 -0.262 0.000 2.977 156 D HA -0.039 4.601 4.640 -0.001 0.000 0.241 156 D C -0.419 176.089 176.300 0.347 0.000 1.206 156 D CA 0.112 54.100 54.000 -0.020 0.000 0.902 156 D CB -1.457 38.899 40.800 -0.741 0.000 1.131 156 D HN 0.215 nan 8.370 nan 0.000 0.447 157 H N 0.185 119.317 119.070 0.102 0.000 2.628 157 H HA 0.409 4.964 4.556 -0.001 0.000 0.250 157 H C 0.042 175.287 175.328 -0.139 0.000 1.442 157 H CA -1.031 54.987 56.048 -0.050 0.000 1.282 157 H CB 0.120 29.787 29.762 -0.159 0.000 1.487 157 H HN 0.154 nan 8.280 nan 0.000 0.544 158 V N -0.359 119.554 119.914 -0.002 0.000 3.007 158 V HA 0.644 4.764 4.120 -0.001 0.000 0.311 158 V C -0.263 175.813 176.094 -0.031 0.000 1.120 158 V CA -1.086 61.149 62.300 -0.109 0.000 0.980 158 V CB 3.206 34.790 31.823 -0.397 0.000 1.033 158 V HN 0.381 nan 8.190 nan 0.000 0.429 159 E N 2.769 122.951 120.200 -0.029 0.000 2.220 159 E HA 0.564 4.914 4.350 -0.001 0.000 0.256 159 E C -1.279 175.319 176.600 -0.002 0.000 0.881 159 E CA -0.425 55.998 56.400 0.038 0.000 0.766 159 E CB 2.530 32.300 29.700 0.118 0.000 1.187 159 E HN 0.796 nan 8.360 nan 0.000 0.419 160 L N 2.927 124.152 121.223 0.004 0.000 2.309 160 L HA 0.601 4.941 4.340 -0.001 0.000 0.282 160 L C -0.763 176.109 176.870 0.003 0.000 1.036 160 L CA -0.137 54.681 54.840 -0.037 0.000 0.806 160 L CB 0.944 42.970 42.059 -0.055 0.000 1.220 160 L HN 0.633 nan 8.230 nan 0.000 0.429 161 S N 2.000 117.682 115.700 -0.030 0.000 2.556 161 S HA 0.571 5.041 4.470 -0.001 0.000 0.271 161 S C -1.622 172.958 174.600 -0.033 0.000 1.135 161 S CA -0.846 57.366 58.200 0.020 0.000 0.858 161 S CB 0.959 64.233 63.200 0.123 0.000 1.114 161 S HN 0.584 nan 8.310 nan 0.000 0.468 162 W N 0.679 121.943 121.300 -0.060 0.000 2.551 162 W HA 0.704 5.363 4.660 -0.001 0.000 0.330 162 W C -1.392 175.031 176.519 -0.160 0.000 1.063 162 W CA -0.126 57.220 57.345 0.001 0.000 1.222 162 W CB 1.418 30.856 29.460 -0.036 0.000 1.349 162 W HN 0.682 nan 8.180 nan 0.000 0.536 163 W N 3.101 124.519 121.300 0.197 0.000 2.647 163 W HA 0.578 5.237 4.660 -0.001 0.000 0.328 163 W C -1.285 175.264 176.519 0.050 0.000 1.018 163 W CA -0.907 56.483 57.345 0.076 0.000 1.245 163 W CB 1.124 30.591 29.460 0.011 0.000 1.356 163 W HN -0.170 nan 8.180 nan 0.000 0.443 164 V N 4.827 124.847 119.914 0.176 0.000 2.384 164 V HA 0.239 4.358 4.120 -0.001 0.000 0.287 164 V C 0.141 176.267 176.094 0.053 0.000 1.020 164 V CA -1.044 61.275 62.300 0.032 0.000 0.850 164 V CB 1.328 33.183 31.823 0.053 0.000 0.987 164 V HN 0.691 nan 8.190 nan 0.000 0.436 165 N N 4.234 122.935 118.700 0.002 0.000 2.721 165 N HA -0.232 4.508 4.740 -0.001 0.000 0.249 165 N C 1.182 176.772 175.510 0.133 0.000 1.072 165 N CA 1.532 54.618 53.050 0.061 0.000 0.710 165 N CB -1.109 37.386 38.487 0.014 0.000 0.993 165 N HN 1.493 nan 8.380 nan 0.000 0.547 166 G N -2.835 106.102 108.800 0.229 0.000 2.199 166 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.254 166 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.254 166 G C -0.050 175.121 174.900 0.453 0.000 0.982 166 G CA 0.662 45.927 45.100 0.275 0.000 0.632 166 G HN 0.504 nan 8.290 nan 0.000 0.529 167 K N 0.313 120.906 120.400 0.322 0.000 2.221 167 K HA 0.603 4.922 4.320 -0.001 0.000 0.258 167 K C 0.011 176.524 176.600 -0.143 0.000 0.944 167 K CA -0.550 55.827 56.287 0.150 0.000 0.823 167 K CB 2.086 34.618 32.500 0.053 0.000 1.113 167 K HN 0.500 nan 8.250 nan 0.000 0.431 168 E N 1.467 121.225 120.200 -0.737 0.000 2.360 168 E HA 0.247 4.597 4.350 -0.001 0.000 0.269 168 E C -0.360 175.881 176.600 -0.598 0.000 1.022 168 E CA -0.435 55.254 56.400 -1.185 0.000 0.887 168 E CB 0.787 29.505 29.700 -1.637 0.000 0.990 168 E HN 0.472 nan 8.360 nan 0.000 0.426 169 V N 2.457 122.064 119.914 -0.511 0.000 2.715 169 V HA 0.387 4.507 4.120 -0.001 0.000 0.310 169 V C 0.097 175.904 176.094 -0.480 0.000 1.054 169 V CA -0.524 61.568 62.300 -0.346 0.000 0.928 169 V CB 1.755 33.476 31.823 -0.171 0.000 1.007 169 V HN 0.823 nan 8.190 nan 0.000 0.437 170 H N 1.107 120.125 119.070 -0.088 0.000 2.927 170 H HA 0.277 4.832 4.556 -0.001 0.000 0.255 170 H C 1.325 176.611 175.328 -0.070 0.000 0.974 170 H CA 0.728 56.741 56.048 -0.058 0.000 1.199 170 H CB 1.000 30.731 29.762 -0.053 0.000 1.447 170 H HN 0.713 nan 8.280 nan 0.000 0.467 171 S N 0.409 116.113 115.700 0.007 0.000 2.515 171 S HA 0.275 4.744 4.470 -0.001 0.000 0.285 171 S C 1.299 175.837 174.600 -0.103 0.000 1.265 171 S CA 0.840 59.013 58.200 -0.047 0.000 1.079 171 S CB -0.126 63.032 63.200 -0.069 0.000 0.877 171 S HN 0.761 nan 8.310 nan 0.000 0.493 172 G N 3.040 111.781 108.800 -0.098 0.000 2.147 172 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.244 172 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.244 172 G C -0.069 174.722 174.900 -0.181 0.000 1.005 172 G CA 0.121 45.137 45.100 -0.140 0.000 0.713 172 G HN 1.003 nan 8.290 nan 0.000 0.515 173 V N -0.139 119.702 119.914 -0.121 0.000 2.459 173 V HA 0.684 4.804 4.120 -0.001 0.000 0.295 173 V C 0.289 176.381 176.094 -0.003 0.000 1.029 173 V CA -0.584 61.652 62.300 -0.107 0.000 0.874 173 V CB 1.852 33.663 31.823 -0.020 0.000 0.985 173 V HN 0.487 nan 8.190 nan 0.000 0.438 174 C N 4.004 123.319 119.300 0.025 0.000 2.431 174 C HA 0.793 5.252 4.460 -0.001 0.000 0.321 174 C C 0.174 175.245 174.990 0.134 0.000 1.202 174 C CA -0.060 58.997 59.018 0.066 0.000 1.398 174 C CB 1.224 28.982 27.740 0.029 0.000 2.047 174 C HN 0.986 nan 8.230 nan 0.000 0.465 175 T N 3.953 118.588 114.554 0.134 0.000 2.863 175 T HA 0.340 4.690 4.350 -0.001 0.000 0.285 175 T C -0.932 173.835 174.700 0.112 0.000 1.009 175 T CA -0.443 61.746 62.100 0.148 0.000 0.989 175 T CB 1.247 70.211 68.868 0.160 0.000 1.004 175 T HN 0.627 nan 8.240 nan 0.000 0.455 176 D N 3.421 123.889 120.400 0.113 0.000 2.506 176 D HA 0.071 4.710 4.640 -0.001 0.000 0.234 176 D C -1.212 175.147 176.300 0.097 0.000 1.143 176 D CA -1.284 52.776 54.000 0.100 0.000 0.871 176 D CB 0.730 41.597 40.800 0.113 0.000 1.190 176 D HN 0.228 nan 8.370 nan 0.000 0.459 177 P HA -0.088 nan 4.420 nan 0.000 0.214 177 P C 0.240 177.593 177.300 0.089 0.000 1.163 177 P CA 1.807 64.951 63.100 0.074 0.000 0.883 177 P CB 0.219 31.954 31.700 0.058 0.000 0.788 178 Q N -0.666 119.193 119.800 0.100 0.000 2.372 178 Q HA 0.549 4.889 4.340 -0.001 0.000 0.273 178 Q C -2.868 173.225 176.000 0.155 0.000 1.078 178 Q CA -2.155 53.719 55.803 0.117 0.000 0.806 178 Q CB -0.137 28.665 28.738 0.106 0.000 1.332 178 Q HN -0.012 nan 8.270 nan 0.000 0.435 179 P HA 0.278 nan 4.420 nan 0.000 0.267 179 P C -0.770 176.710 177.300 0.300 0.000 1.201 179 P CA -0.330 62.935 63.100 0.276 0.000 0.775 179 P CB 0.480 32.351 31.700 0.286 0.000 0.854 180 L N 2.235 123.616 121.223 0.264 0.000 2.309 180 L HA 0.337 4.677 4.340 -0.001 0.000 0.282 180 L C 0.032 176.951 176.870 0.082 0.000 1.036 180 L CA -0.392 54.548 54.840 0.166 0.000 0.806 180 L CB 0.886 42.999 42.059 0.089 0.000 1.220 180 L HN 0.155 nan 8.230 nan 0.000 0.429 181 K N 3.873 124.256 120.400 -0.028 0.000 2.383 181 K HA 0.083 4.402 4.320 -0.001 0.000 0.286 181 K C 0.577 177.062 176.600 -0.192 0.000 1.051 181 K CA 0.089 56.212 56.287 -0.273 0.000 0.974 181 K CB 0.728 33.100 32.500 -0.212 0.000 0.968 181 K HN 0.700 nan 8.250 nan 0.000 0.475 182 E N 1.730 121.783 120.200 -0.244 0.000 2.106 182 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 182 E C 0.058 176.575 176.600 -0.139 0.000 0.984 182 E CA 0.929 57.231 56.400 -0.163 0.000 0.806 182 E CB 0.319 29.915 29.700 -0.173 0.000 0.750 182 E HN 0.397 nan 8.360 nan 0.000 0.458 183 Q N -0.074 119.627 119.800 -0.166 0.000 2.700 183 Q HA 0.163 4.503 4.340 -0.001 0.000 0.249 183 Q C -2.160 173.773 176.000 -0.112 0.000 1.033 183 Q CA -1.665 54.065 55.803 -0.123 0.000 0.804 183 Q CB 1.436 30.101 28.738 -0.122 0.000 1.164 183 Q HN 0.071 nan 8.270 nan 0.000 0.500 184 P HA -0.136 nan 4.420 nan 0.000 0.221 184 P C 0.898 178.173 177.300 -0.042 0.000 1.145 184 P CA 1.103 64.168 63.100 -0.060 0.000 0.795 184 P CB 0.394 32.072 31.700 -0.037 0.000 0.775 185 A N -1.757 121.038 122.820 -0.042 0.000 2.169 185 A HA 0.078 4.398 4.320 -0.001 0.000 0.212 185 A C 0.951 178.517 177.584 -0.029 0.000 1.153 185 A CA 0.504 52.524 52.037 -0.029 0.000 0.756 185 A CB -0.733 18.250 19.000 -0.027 0.000 0.813 185 A HN 0.144 nan 8.150 nan 0.000 0.471 186 L N -0.741 120.455 121.223 -0.046 0.000 2.331 186 L HA 0.317 4.657 4.340 -0.001 0.000 0.275 186 L C 0.787 177.638 176.870 -0.032 0.000 1.022 186 L CA -0.573 54.240 54.840 -0.045 0.000 0.812 186 L CB 1.549 43.565 42.059 -0.071 0.000 1.257 186 L HN 0.219 nan 8.230 nan 0.000 0.435 187 N N 0.173 118.867 118.700 -0.010 0.000 2.331 187 N HA -0.136 4.604 4.740 -0.001 0.000 0.180 187 N C 0.399 175.935 175.510 0.044 0.000 1.019 187 N CA 0.931 54.000 53.050 0.032 0.000 0.881 187 N CB 0.227 38.739 38.487 0.042 0.000 0.972 187 N HN 0.680 nan 8.380 nan 0.000 0.435 188 D N -0.284 120.082 120.400 -0.055 0.000 2.424 188 D HA 0.006 4.646 4.640 -0.001 0.000 0.220 188 D C -0.235 175.874 176.300 -0.317 0.000 1.150 188 D CA -0.118 53.745 54.000 -0.229 0.000 0.831 188 D CB 0.006 40.643 40.800 -0.272 0.000 0.981 188 D HN -0.101 nan 8.370 nan 0.000 0.500 189 S N 0.818 116.415 115.700 -0.172 0.000 2.563 189 S HA 0.005 4.474 4.470 -0.001 0.000 0.294 189 S C 0.498 174.937 174.600 -0.269 0.000 1.279 189 S CA -0.348 57.709 58.200 -0.237 0.000 1.069 189 S CB 0.459 63.497 63.200 -0.270 0.000 0.828 189 S HN 0.187 nan 8.310 nan 0.000 0.497 190 R N 2.334 122.696 120.500 -0.231 0.000 2.679 190 R HA 0.340 4.679 4.340 -0.001 0.000 0.269 190 R C -0.839 175.229 176.300 -0.386 0.000 1.076 190 R CA -0.048 55.968 56.100 -0.139 0.000 1.160 190 R CB 0.395 30.602 30.300 -0.154 0.000 1.054 190 R HN 0.632 nan 8.270 nan 0.000 0.507 191 Y N -0.642 119.393 120.300 -0.440 0.000 2.528 191 Y HA 0.614 5.164 4.550 -0.001 0.000 0.335 191 Y C 0.065 175.466 175.900 -0.832 0.000 1.093 191 Y CA -0.779 56.919 58.100 -0.670 0.000 1.134 191 Y CB 2.159 40.103 38.460 -0.860 0.000 1.253 191 Y HN 0.600 nan 8.280 nan 0.000 0.478 192 A N 2.089 124.790 122.820 -0.198 0.000 2.401 192 A HA 0.835 5.154 4.320 -0.001 0.000 0.310 192 A C -2.167 175.573 177.584 0.260 0.000 1.075 192 A CA -0.652 51.414 52.037 0.049 0.000 0.746 192 A CB 1.570 20.593 19.000 0.039 0.000 1.277 192 A HN 0.635 nan 8.150 nan 0.000 0.425 193 L N 1.420 122.871 121.223 0.380 0.000 2.455 193 L HA 0.755 5.095 4.340 -0.001 0.000 0.264 193 L C -0.135 176.859 176.870 0.205 0.000 0.968 193 L CA 0.171 55.196 54.840 0.307 0.000 0.827 193 L CB 2.350 44.628 42.059 0.366 0.000 1.317 193 L HN 0.955 nan 8.230 nan 0.000 0.407 194 S N 2.329 118.125 115.700 0.159 0.000 2.536 194 S HA 0.915 5.385 4.470 -0.001 0.000 0.298 194 S C -0.700 173.996 174.600 0.160 0.000 1.083 194 S CA -0.534 57.750 58.200 0.140 0.000 0.995 194 S CB 1.836 65.094 63.200 0.098 0.000 1.058 194 S HN 0.754 nan 8.310 nan 0.000 0.488 195 S N 0.721 116.549 115.700 0.213 0.000 2.569 195 S HA 0.756 5.226 4.470 -0.001 0.000 0.280 195 S C -1.337 173.495 174.600 0.387 0.000 1.111 195 S CA -0.899 57.494 58.200 0.321 0.000 0.887 195 S CB 1.171 64.626 63.200 0.425 0.000 1.095 195 S HN 0.828 nan 8.310 nan 0.000 0.476 196 R N 1.232 121.895 120.500 0.273 0.000 2.686 196 R HA 0.722 5.061 4.340 -0.001 0.000 0.286 196 R C -1.571 174.557 176.300 -0.286 0.000 0.969 196 R CA -0.756 55.374 56.100 0.050 0.000 0.898 196 R CB 1.664 31.950 30.300 -0.024 0.000 1.183 196 R HN 0.408 nan 8.270 nan 0.000 0.456 197 L N 1.502 122.317 121.223 -0.680 0.000 2.372 197 L HA 0.516 4.856 4.340 -0.001 0.000 0.274 197 L C -1.057 175.492 176.870 -0.534 0.000 0.988 197 L CA -0.385 53.914 54.840 -0.901 0.000 0.833 197 L CB 1.536 42.557 42.059 -1.729 0.000 1.236 197 L HN 0.586 nan 8.230 nan 0.000 0.410 198 R N 4.675 124.962 120.500 -0.355 0.000 2.265 198 R HA 0.768 5.107 4.340 -0.001 0.000 0.328 198 R C -1.086 175.093 176.300 -0.202 0.000 0.969 198 R CA -0.541 55.410 56.100 -0.249 0.000 0.832 198 R CB 1.189 31.384 30.300 -0.175 0.000 1.139 198 R HN 0.644 nan 8.270 nan 0.000 0.457 199 V N 0.989 120.809 119.914 -0.158 0.000 3.103 199 V HA 0.649 4.769 4.120 -0.001 0.000 0.318 199 V C 0.122 176.218 176.094 0.004 0.000 1.114 199 V CA -0.971 61.280 62.300 -0.082 0.000 1.020 199 V CB 1.739 33.589 31.823 0.045 0.000 1.085 199 V HN 0.854 nan 8.190 nan 0.000 0.446 200 S N 1.217 116.949 115.700 0.054 0.000 2.593 200 S HA 0.525 4.995 4.470 -0.001 0.000 0.269 200 S C 1.364 176.080 174.600 0.195 0.000 1.334 200 S CA 0.084 58.344 58.200 0.100 0.000 1.015 200 S CB 1.060 64.318 63.200 0.097 0.000 0.912 200 S HN 1.887 nan 8.310 nan 0.000 0.541 201 A N 1.770 124.685 122.820 0.157 0.000 1.908 201 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 201 A C 2.466 180.197 177.584 0.245 0.000 1.181 201 A CA 2.222 54.380 52.037 0.202 0.000 0.627 201 A CB -2.048 17.035 19.000 0.138 0.000 0.818 201 A HN 1.196 nan 8.150 nan 0.000 0.445 202 T N -3.656 111.017 114.554 0.198 0.000 2.821 202 T HA -0.128 4.221 4.350 -0.001 0.000 0.267 202 T C 1.716 176.536 174.700 0.199 0.000 1.046 202 T CA 1.409 63.607 62.100 0.164 0.000 1.139 202 T CB -0.509 68.435 68.868 0.127 0.000 0.871 202 T HN 0.293 nan 8.240 nan 0.000 0.454 203 F N 0.567 120.607 119.950 0.151 0.000 2.186 203 F HA 0.095 4.622 4.527 -0.001 0.000 0.299 203 F C 2.276 178.267 175.800 0.318 0.000 1.090 203 F CA 1.041 59.159 58.000 0.196 0.000 1.307 203 F CB -0.260 38.859 39.000 0.198 0.000 1.019 203 F HN 0.297 nan 8.300 nan 0.000 0.489 204 W N 1.035 122.530 121.300 0.325 0.000 2.467 204 W HA -0.136 4.524 4.660 -0.001 0.000 0.275 204 W C 1.410 178.014 176.519 0.142 0.000 1.239 204 W CA 1.037 58.510 57.345 0.213 0.000 1.266 204 W CB -0.322 29.169 29.460 0.051 0.000 1.112 204 W HN 0.130 nan 8.180 nan 0.000 0.576 205 Q N 0.355 120.134 119.800 -0.035 0.000 2.472 205 Q HA -0.081 4.259 4.340 -0.001 0.000 0.208 205 Q C 0.450 176.347 176.000 -0.170 0.000 0.958 205 Q CA 0.216 55.926 55.803 -0.155 0.000 0.932 205 Q CB -0.220 28.524 28.738 0.012 0.000 1.007 205 Q HN -0.029 nan 8.270 nan 0.000 0.508 206 N N 1.191 119.792 118.700 -0.164 0.000 2.401 206 N HA 0.056 4.795 4.740 -0.001 0.000 0.255 206 N C -2.157 173.257 175.510 -0.159 0.000 1.110 206 N CA -1.956 50.997 53.050 -0.161 0.000 0.949 206 N CB 1.281 39.639 38.487 -0.216 0.000 1.110 206 N HN -0.124 nan 8.380 nan 0.000 0.490 207 P HA -0.012 nan 4.420 nan 0.000 0.225 207 P C 0.872 178.223 177.300 0.085 0.000 1.148 207 P CA 0.938 64.019 63.100 -0.032 0.000 0.779 207 P CB 0.352 32.028 31.700 -0.040 0.000 0.780 208 R N -1.339 119.167 120.500 0.010 0.000 2.236 208 R HA 0.057 4.397 4.340 -0.001 0.000 0.208 208 R C 0.276 176.563 176.300 -0.022 0.000 1.036 208 R CA 0.215 56.338 56.100 0.038 0.000 1.001 208 R CB -0.299 29.989 30.300 -0.020 0.000 0.896 208 R HN 0.230 nan 8.270 nan 0.000 0.464 209 N N 1.043 119.649 118.700 -0.157 0.000 2.520 209 N HA -0.035 4.705 4.740 -0.001 0.000 0.273 209 N C -0.889 174.360 175.510 -0.435 0.000 1.155 209 N CA 0.420 53.245 53.050 -0.374 0.000 0.967 209 N CB 0.682 38.807 38.487 -0.604 0.000 1.092 209 N HN 0.202 nan 8.380 nan 0.000 0.457 210 H N 2.582 121.202 119.070 -0.751 0.000 2.589 210 H HA 0.327 4.882 4.556 -0.001 0.000 0.335 210 H C -1.226 173.675 175.328 -0.712 0.000 1.019 210 H CA -0.564 54.969 56.048 -0.860 0.000 1.213 210 H CB 0.485 29.765 29.762 -0.803 0.000 1.472 210 H HN 0.312 nan 8.280 nan 0.000 0.508 211 F N 4.469 124.067 119.950 -0.586 0.000 2.449 211 F HA 0.405 4.931 4.527 -0.001 0.000 0.342 211 F C 0.371 175.983 175.800 -0.314 0.000 1.127 211 F CA -0.783 57.097 58.000 -0.200 0.000 0.975 211 F CB 1.500 40.600 39.000 0.166 0.000 1.146 211 F HN 0.360 nan 8.300 nan 0.000 0.444 212 R N 2.727 123.223 120.500 -0.007 0.000 2.476 212 R HA 0.580 4.920 4.340 -0.001 0.000 0.305 212 R C -1.554 174.753 176.300 0.012 0.000 0.965 212 R CA -0.495 55.574 56.100 -0.051 0.000 0.867 212 R CB 1.397 31.624 30.300 -0.121 0.000 1.176 212 R HN 0.863 nan 8.270 nan 0.000 0.447 213 c N 4.957 123.408 118.600 -0.248 0.000 2.303 213 c HA 0.338 4.907 4.570 -0.001 0.000 0.341 213 c C -0.207 173.697 174.090 -0.311 0.000 1.244 213 c CA -0.226 55.736 56.329 -0.612 0.000 1.765 213 c CB 0.420 42.382 42.510 -0.913 0.000 2.379 213 c HN 0.872 nan 8.230 nan 0.000 0.530 214 Q N 4.848 124.524 119.800 -0.206 0.000 2.322 214 Q HA 0.629 4.969 4.340 -0.001 0.000 0.265 214 Q C -1.579 174.349 176.000 -0.121 0.000 0.985 214 Q CA -0.440 55.288 55.803 -0.126 0.000 0.849 214 Q CB 1.584 30.280 28.738 -0.071 0.000 1.274 214 Q HN 0.686 nan 8.270 nan 0.000 0.449 215 V N 4.414 124.244 119.914 -0.139 0.000 2.326 215 V HA 0.168 4.287 4.120 -0.001 0.000 0.281 215 V C -0.389 175.621 176.094 -0.140 0.000 1.015 215 V CA -0.740 61.474 62.300 -0.144 0.000 0.823 215 V CB 1.286 33.000 31.823 -0.181 0.000 1.009 215 V HN 0.778 nan 8.190 nan 0.000 0.436 216 Q N 4.158 123.874 119.800 -0.140 0.000 2.293 216 Q HA 0.363 4.703 4.340 -0.001 0.000 0.263 216 Q C -1.221 174.605 176.000 -0.291 0.000 1.002 216 Q CA 0.211 55.872 55.803 -0.236 0.000 0.910 216 Q CB 0.829 29.419 28.738 -0.247 0.000 1.185 216 Q HN 0.594 nan 8.270 nan 0.000 0.401 217 F N 5.017 124.672 119.950 -0.491 0.000 2.482 217 F HA 0.487 5.014 4.527 -0.001 0.000 0.331 217 F C -1.751 173.729 175.800 -0.534 0.000 1.115 217 F CA -0.928 56.819 58.000 -0.421 0.000 0.955 217 F CB 0.929 39.772 39.000 -0.261 0.000 1.136 217 F HN 0.539 nan 8.300 nan 0.000 0.452 218 Y N 4.806 124.506 120.300 -1.001 0.000 2.328 218 Y HA 0.669 5.219 4.550 -0.001 0.000 0.337 218 Y C 0.622 175.793 175.900 -1.214 0.000 1.008 218 Y CA -0.069 57.514 58.100 -0.863 0.000 1.129 218 Y CB 1.547 39.619 38.460 -0.647 0.000 1.185 218 Y HN 0.812 nan 8.280 nan 0.000 0.476 219 G N 1.486 109.898 108.800 -0.646 0.000 3.198 219 G HA2 0.396 4.355 3.960 -0.001 0.000 0.166 219 G HA3 0.396 4.355 3.960 -0.001 0.000 0.166 219 G C -1.400 173.428 174.900 -0.121 0.000 1.134 219 G CA -0.848 44.006 45.100 -0.409 0.000 0.941 219 G HN 0.271 nan 8.290 nan 0.000 0.639 220 L N 1.857 123.044 121.223 -0.061 0.000 2.456 220 L HA 0.435 4.774 4.340 -0.001 0.000 0.272 220 L C 1.233 178.081 176.870 -0.037 0.000 1.189 220 L CA -0.005 54.813 54.840 -0.038 0.000 0.846 220 L CB 1.155 43.172 42.059 -0.070 0.000 1.111 220 L HN 0.654 nan 8.230 nan 0.000 0.475 221 S N 0.861 116.556 115.700 -0.007 0.000 2.758 221 S HA 0.607 5.076 4.470 -0.001 0.000 0.292 221 S C 1.148 175.750 174.600 0.003 0.000 1.131 221 S CA -0.093 58.106 58.200 -0.001 0.000 0.997 221 S CB 0.889 64.099 63.200 0.015 0.000 1.111 221 S HN 0.597 nan 8.310 nan 0.000 0.552 222 E N 0.123 120.327 120.200 0.006 0.000 2.160 222 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 222 E C 2.053 178.668 176.600 0.025 0.000 0.991 222 E CA 2.019 58.426 56.400 0.012 0.000 0.810 222 E CB -2.166 27.541 29.700 0.011 0.000 0.742 222 E HN 0.901 nan 8.360 nan 0.000 0.466 223 N N 1.462 120.177 118.700 0.026 0.000 2.459 223 N HA -0.056 4.683 4.740 -0.001 0.000 0.181 223 N C 0.943 176.479 175.510 0.044 0.000 1.046 223 N CA 0.832 53.901 53.050 0.031 0.000 0.904 223 N CB -0.242 38.260 38.487 0.024 0.000 0.964 223 N HN 0.510 nan 8.380 nan 0.000 0.444 224 D N 0.722 121.154 120.400 0.054 0.000 2.389 224 D HA 0.394 5.034 4.640 -0.001 0.000 0.247 224 D C 0.378 176.749 176.300 0.119 0.000 1.128 224 D CA 0.165 54.215 54.000 0.083 0.000 0.884 224 D CB 0.883 41.736 40.800 0.088 0.000 1.194 224 D HN 0.688 nan 8.370 nan 0.000 0.441 225 E N 2.690 122.968 120.200 0.130 0.000 2.354 225 E HA 0.219 4.569 4.350 -0.001 0.000 0.269 225 E C -0.863 175.899 176.600 0.269 0.000 1.036 225 E CA -0.585 55.902 56.400 0.145 0.000 0.876 225 E CB 1.421 31.168 29.700 0.078 0.000 1.009 225 E HN 0.536 nan 8.360 nan 0.000 0.416 226 W N 2.459 123.757 121.300 -0.002 0.000 3.132 226 W HA 0.353 5.013 4.660 -0.001 0.000 0.337 226 W C -0.548 175.966 176.519 -0.008 0.000 1.082 226 W CA -0.035 57.305 57.345 -0.008 0.000 1.242 226 W CB 2.101 31.556 29.460 -0.008 0.000 1.354 226 W HN 0.749 nan 8.180 nan 0.000 0.461 227 T N 0.379 114.652 114.554 -0.469 0.000 3.393 227 T HA 0.202 4.551 4.350 -0.001 0.000 0.298 227 T C -0.100 174.346 174.700 -0.424 0.000 1.004 227 T CA -0.221 61.695 62.100 -0.306 0.000 0.956 227 T CB 0.601 69.362 68.868 -0.178 0.000 1.182 227 T HN 0.243 nan 8.240 nan 0.000 0.497 228 Q N 1.238 120.573 119.800 -0.774 0.000 2.212 228 Q HA 0.406 4.745 4.340 -0.001 0.000 0.238 228 Q C 0.367 176.316 176.000 -0.084 0.000 0.955 228 Q CA -0.482 55.038 55.803 -0.470 0.000 0.906 228 Q CB 1.324 29.668 28.738 -0.657 0.000 1.215 228 Q HN 0.133 nan 8.270 nan 0.000 0.478 229 D N 0.566 120.956 120.400 -0.017 0.000 2.084 229 D HA -0.133 4.507 4.640 -0.001 0.000 0.194 229 D C 0.233 176.620 176.300 0.145 0.000 0.990 229 D CA 1.249 55.284 54.000 0.058 0.000 0.826 229 D CB 0.062 40.885 40.800 0.039 0.000 0.971 229 D HN 0.420 nan 8.370 nan 0.000 0.453 230 R N 0.793 121.410 120.500 0.195 0.000 2.734 230 R HA 0.452 4.791 4.340 -0.001 0.000 0.266 230 R C 0.036 176.522 176.300 0.310 0.000 1.044 230 R CA -0.432 55.804 56.100 0.227 0.000 1.128 230 R CB 0.307 30.741 30.300 0.223 0.000 1.010 230 R HN -0.056 nan 8.270 nan 0.000 0.461 231 A N 2.321 125.225 122.820 0.141 0.000 2.565 231 A HA -0.012 4.307 4.320 -0.001 0.000 0.237 231 A C 0.207 177.667 177.584 -0.207 0.000 1.053 231 A CA -0.129 51.924 52.037 0.027 0.000 0.755 231 A CB 0.066 19.054 19.000 -0.020 0.000 0.980 231 A HN 0.782 nan 8.150 nan 0.000 0.506 232 K N 3.876 123.993 120.400 -0.471 0.000 2.466 232 K HA 0.049 4.369 4.320 -0.001 0.000 0.278 232 K C -1.997 174.186 176.600 -0.694 0.000 1.048 232 K CA -0.906 54.681 56.287 -1.167 0.000 1.088 232 K CB 0.387 32.444 32.500 -0.737 0.000 0.884 232 K HN 0.436 nan 8.250 nan 0.000 0.478 233 P HA -0.002 nan 4.420 nan 0.000 0.226 233 P C -0.050 177.196 177.300 -0.091 0.000 1.783 233 P CA -0.288 62.623 63.100 -0.316 0.000 0.980 233 P CB -0.309 31.212 31.700 -0.297 0.000 1.967 234 V N -0.804 119.041 119.914 -0.116 0.000 3.319 234 V HA 0.260 4.379 4.120 -0.001 0.000 0.303 234 V C 0.666 176.776 176.094 0.026 0.000 1.094 234 V CA -0.278 61.985 62.300 -0.061 0.000 1.106 234 V CB -0.659 31.113 31.823 -0.085 0.000 1.099 234 V HN 0.155 nan 8.190 nan 0.000 0.476 235 T N 4.353 118.864 114.554 -0.072 0.000 2.871 235 T HA 0.344 4.694 4.350 -0.001 0.000 0.296 235 T C 0.026 174.668 174.700 -0.097 0.000 0.998 235 T CA 0.571 62.576 62.100 -0.157 0.000 1.162 235 T CB -0.526 68.242 68.868 -0.166 0.000 0.947 235 T HN 1.053 nan 8.240 nan 0.000 0.536 236 Q N 2.182 121.934 119.800 -0.080 0.000 2.687 236 Q HA 0.591 4.930 4.340 -0.001 0.000 0.295 236 Q C -1.720 174.221 176.000 -0.098 0.000 0.920 236 Q CA -1.074 54.689 55.803 -0.067 0.000 0.766 236 Q CB 1.205 29.935 28.738 -0.013 0.000 1.467 236 Q HN 0.499 nan 8.270 nan 0.000 0.415 237 I N 1.598 122.105 120.570 -0.105 0.000 2.354 237 I HA 0.458 4.627 4.170 -0.001 0.000 0.292 237 I C -0.849 175.208 176.117 -0.100 0.000 0.989 237 I CA -1.138 60.091 61.300 -0.118 0.000 1.188 237 I CB 1.939 39.857 38.000 -0.137 0.000 1.342 237 I HN 0.379 nan 8.210 nan 0.000 0.457 238 V N 5.173 125.024 119.914 -0.104 0.000 2.459 238 V HA 0.501 4.620 4.120 -0.001 0.000 0.295 238 V C -0.094 175.937 176.094 -0.106 0.000 1.029 238 V CA -0.337 61.905 62.300 -0.096 0.000 0.874 238 V CB 1.770 33.534 31.823 -0.099 0.000 0.985 238 V HN 0.743 nan 8.190 nan 0.000 0.438 239 S N 2.232 117.878 115.700 -0.090 0.000 2.548 239 S HA 0.912 5.382 4.470 -0.001 0.000 0.286 239 S C -0.424 174.137 174.600 -0.065 0.000 1.098 239 S CA -0.418 57.724 58.200 -0.097 0.000 0.930 239 S CB 2.021 65.160 63.200 -0.101 0.000 1.070 239 S HN 1.124 nan 8.310 nan 0.000 0.480 240 A N 2.030 124.806 122.820 -0.075 0.000 2.435 240 A HA 0.859 5.178 4.320 -0.001 0.000 0.304 240 A C -0.875 176.698 177.584 -0.019 0.000 1.064 240 A CA -0.787 51.229 52.037 -0.034 0.000 0.727 240 A CB 1.270 20.241 19.000 -0.048 0.000 1.284 240 A HN 0.842 nan 8.150 nan 0.000 0.415 241 E N 0.243 120.472 120.200 0.049 0.000 2.416 241 E HA 0.831 5.180 4.350 -0.001 0.000 0.273 241 E C -0.797 175.908 176.600 0.174 0.000 0.935 241 E CA -1.039 55.390 56.400 0.049 0.000 0.784 241 E CB 2.219 31.941 29.700 0.037 0.000 1.301 241 E HN 1.336 nan 8.360 nan 0.000 0.454 242 A N 1.144 124.074 122.820 0.182 0.000 2.574 242 A HA 0.511 4.831 4.320 -0.001 0.000 0.297 242 A C -1.759 176.075 177.584 0.415 0.000 1.062 242 A CA -0.811 51.474 52.037 0.414 0.000 0.686 242 A CB 1.185 20.462 19.000 0.461 0.000 1.285 242 A HN 0.603 nan 8.150 nan 0.000 0.403 243 W N 1.075 122.555 121.300 0.299 0.000 2.436 243 W HA 0.517 5.177 4.660 -0.001 0.000 0.347 243 W C 0.900 177.396 176.519 -0.038 0.000 1.136 243 W CA -0.135 57.331 57.345 0.201 0.000 1.286 243 W CB 1.798 31.311 29.460 0.088 0.000 1.253 243 W HN 1.121 nan 8.180 nan 0.000 0.617 244 G N 1.713 110.546 108.800 0.056 0.000 2.559 244 G HA2 0.213 4.173 3.960 -0.001 0.000 0.235 244 G HA3 0.213 4.173 3.960 -0.001 0.000 0.235 244 G C -0.721 173.831 174.900 -0.579 0.000 1.266 244 G CA -0.268 44.504 45.100 -0.546 0.000 0.847 244 G HN 0.444 nan 8.290 nan 0.000 0.583 245 R N 1.230 121.164 120.500 -0.943 0.000 2.515 245 R HA 0.470 4.809 4.340 -0.001 0.000 0.291 245 R C 0.817 176.947 176.300 -0.284 0.000 1.046 245 R CA -0.278 55.567 56.100 -0.424 0.000 0.914 245 R CB 1.347 31.528 30.300 -0.198 0.000 1.191 245 R HN 0.536 nan 8.270 nan 0.000 0.435 246 A N 3.061 125.801 122.820 -0.133 0.000 1.969 246 A HA 0.012 4.331 4.320 -0.001 0.000 0.218 246 A C 0.326 177.918 177.584 0.014 0.000 1.169 246 A CA 1.169 53.172 52.037 -0.055 0.000 0.635 246 A CB -0.362 18.615 19.000 -0.039 0.000 0.810 246 A HN 0.930 nan 8.150 nan 0.000 0.445 247 D N 0.000 120.417 120.400 0.029 0.000 6.856 247 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 247 D CA 0.000 54.040 54.000 0.066 0.000 0.868 247 D CB 0.000 40.876 40.800 0.126 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683