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 1n8j_1_B DATA FIRST_RESID 1 DATA SEQUENCE SLINTKIKPF KNQAFKNGEF IEVTEKDTEG RWSVFFFYPA DFTFVSPTEL DATA SEQUENCE GDVADHYEEL QKLGVDVYSV STDTHFTHKA WHSSSETIAK IKYAMIGDPT DATA SEQUENCE GALTRNFDNM REDEGLADRA TFVVDPQGII QAIEVTAEGI GRDASDLLRK DATA SEQUENCE IKAAQYVAAH PGEVCPAKWK EGEATLAPSL DLVGKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.635 174.600 0.059 0.000 1.055 1 S CA 0.000 58.231 58.200 0.051 0.000 1.107 1 S CB 0.000 63.230 63.200 0.049 0.000 0.593 2 L N 2.632 123.918 121.223 0.105 0.000 2.591 2 L HA 0.373 4.713 4.340 -0.000 0.000 0.228 2 L C 0.864 177.800 176.870 0.110 0.000 1.133 2 L CA -0.071 54.822 54.840 0.088 0.000 0.880 2 L CB -0.153 41.974 42.059 0.112 0.000 1.033 2 L HN 0.630 nan 8.230 nan 0.000 0.450 3 I N 1.247 121.886 120.570 0.116 0.000 2.845 3 I HA -0.170 4.000 4.170 -0.000 0.000 0.296 3 I C 1.401 177.562 176.117 0.073 0.000 1.216 3 I CA 0.722 62.087 61.300 0.109 0.000 1.438 3 I CB -0.246 37.804 38.000 0.084 0.000 1.342 3 I HN 0.348 nan 8.210 nan 0.000 0.577 4 N N 2.967 121.712 118.700 0.076 0.000 2.741 4 N HA -0.206 4.534 4.740 -0.000 0.000 0.250 4 N C -0.604 174.920 175.510 0.023 0.000 1.115 4 N CA 0.791 53.870 53.050 0.048 0.000 0.724 4 N CB -0.632 37.878 38.487 0.038 0.000 1.090 4 N HN 0.905 nan 8.380 nan 0.000 0.558 5 T N -2.419 112.146 114.554 0.018 0.000 2.924 5 T HA 0.465 4.815 4.350 -0.000 0.000 0.291 5 T C -0.235 174.441 174.700 -0.040 0.000 1.045 5 T CA -0.914 61.173 62.100 -0.020 0.000 1.015 5 T CB 2.646 71.489 68.868 -0.042 0.000 1.103 5 T HN 0.270 nan 8.240 nan 0.000 0.496 6 K N 1.812 122.174 120.400 -0.064 0.000 2.174 6 K HA 0.457 4.777 4.320 -0.000 0.000 0.275 6 K C 0.586 177.101 176.600 -0.141 0.000 1.015 6 K CA -1.017 55.226 56.287 -0.074 0.000 0.933 6 K CB 0.396 32.859 32.500 -0.061 0.000 1.025 6 K HN 0.728 nan 8.250 nan 0.000 0.463 7 I N 0.230 120.710 120.570 -0.150 0.000 2.836 7 I HA 0.129 4.299 4.170 -0.000 0.000 0.285 7 I C -0.281 175.704 176.117 -0.220 0.000 1.174 7 I CA -0.385 60.733 61.300 -0.304 0.000 1.405 7 I CB 0.536 38.394 38.000 -0.236 0.000 1.385 7 I HN 0.432 nan 8.210 nan 0.000 0.594 8 K N 4.616 124.835 120.400 -0.302 0.000 2.098 8 K HA 0.438 4.758 4.320 -0.000 0.000 0.257 8 K C -2.232 174.370 176.600 0.003 0.000 0.999 8 K CA -1.505 54.690 56.287 -0.154 0.000 0.924 8 K CB 0.475 32.861 32.500 -0.191 0.000 1.028 8 K HN 0.536 nan 8.250 nan 0.000 0.466 9 P HA 0.093 nan 4.420 nan 0.000 0.272 9 P C -0.969 176.400 177.300 0.115 0.000 1.230 9 P CA 0.026 63.123 63.100 -0.004 0.000 0.788 9 P CB 0.268 31.929 31.700 -0.066 0.000 0.949 10 F N -2.160 117.767 119.950 -0.039 0.000 2.719 10 F HA 0.684 5.211 4.527 -0.000 0.000 0.309 10 F C -1.515 174.280 175.800 -0.007 0.000 1.138 10 F CA -1.221 56.768 58.000 -0.019 0.000 0.943 10 F CB 1.850 40.850 39.000 0.001 0.000 1.304 10 F HN 0.228 nan 8.300 nan 0.000 0.445 11 K N 2.313 122.779 120.400 0.111 0.000 2.601 11 K HA 0.624 4.944 4.320 -0.000 0.000 0.249 11 K C -2.110 174.582 176.600 0.153 0.000 0.966 11 K CA -0.539 55.760 56.287 0.019 0.000 0.827 11 K CB 1.493 33.974 32.500 -0.032 0.000 1.178 11 K HN 0.903 nan 8.250 nan 0.000 0.437 12 N N 1.658 120.468 118.700 0.183 0.000 2.329 12 N HA 0.252 4.992 4.740 -0.000 0.000 0.282 12 N C -1.633 173.899 175.510 0.037 0.000 1.198 12 N CA -0.809 52.323 53.050 0.137 0.000 0.790 12 N CB 1.851 40.467 38.487 0.215 0.000 1.579 12 N HN 0.384 nan 8.380 nan 0.000 0.475 13 Q N 0.733 120.483 119.800 -0.083 0.000 2.259 13 Q HA 0.775 5.115 4.340 -0.000 0.000 0.246 13 Q C -0.851 175.071 176.000 -0.129 0.000 0.920 13 Q CA -0.414 55.219 55.803 -0.284 0.000 0.895 13 Q CB 1.707 29.945 28.738 -0.833 0.000 1.220 13 Q HN 0.704 nan 8.270 nan 0.000 0.439 14 A N 1.783 124.579 122.820 -0.039 0.000 2.587 14 A HA 0.672 4.992 4.320 -0.000 0.000 0.293 14 A C -1.823 175.976 177.584 0.358 0.000 1.087 14 A CA -0.669 51.488 52.037 0.200 0.000 0.692 14 A CB 1.261 20.384 19.000 0.205 0.000 1.291 14 A HN 0.567 nan 8.150 nan 0.000 0.407 15 F N 1.287 121.427 119.950 0.317 0.000 2.411 15 F HA 0.684 5.211 4.527 -0.000 0.000 0.352 15 F C -0.000 175.843 175.800 0.072 0.000 1.123 15 F CA -0.230 57.960 58.000 0.317 0.000 1.044 15 F CB 1.097 40.319 39.000 0.370 0.000 1.135 15 F HN 0.502 nan 8.300 nan 0.000 0.461 16 K N 5.772 125.743 120.400 -0.715 0.000 2.613 16 K HA 0.265 4.585 4.320 -0.000 0.000 0.248 16 K C -0.788 175.338 176.600 -0.791 0.000 0.959 16 K CA -0.586 55.331 56.287 -0.618 0.000 0.855 16 K CB 0.595 32.948 32.500 -0.246 0.000 1.143 16 K HN 0.764 nan 8.250 nan 0.000 0.437 17 N N 3.145 121.354 118.700 -0.819 0.000 2.650 17 N HA -0.212 4.528 4.740 -0.000 0.000 0.272 17 N C 0.488 175.685 175.510 -0.523 0.000 1.058 17 N CA 1.627 54.351 53.050 -0.543 0.000 0.765 17 N CB -0.972 37.346 38.487 -0.283 0.000 0.902 17 N HN 1.130 nan 8.380 nan 0.000 0.551 18 G N -0.399 108.007 108.800 -0.656 0.000 2.168 18 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.263 18 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.263 18 G C -0.141 174.574 174.900 -0.307 0.000 0.977 18 G CA 1.114 46.084 45.100 -0.218 0.000 0.659 18 G HN 0.910 nan 8.290 nan 0.000 0.533 19 E N -0.881 118.957 120.200 -0.602 0.000 2.366 19 E HA 0.682 5.032 4.350 -0.000 0.000 0.278 19 E C -1.077 175.363 176.600 -0.266 0.000 0.923 19 E CA -1.427 54.743 56.400 -0.383 0.000 0.761 19 E CB 1.134 30.709 29.700 -0.208 0.000 1.231 19 E HN -0.004 nan 8.360 nan 0.000 0.443 20 F N 1.972 121.965 119.950 0.072 0.000 2.396 20 F HA 0.502 5.028 4.527 -0.000 0.000 0.343 20 F C 0.609 176.408 175.800 -0.002 0.000 1.104 20 F CA -0.838 57.215 58.000 0.088 0.000 1.161 20 F CB 0.671 39.776 39.000 0.175 0.000 1.146 20 F HN 0.470 nan 8.300 nan 0.000 0.522 21 I N -1.331 119.342 120.570 0.172 0.000 3.466 21 I HA 0.681 4.850 4.170 -0.000 0.000 0.311 21 I C -1.325 174.812 176.117 0.034 0.000 1.155 21 I CA -1.176 60.170 61.300 0.077 0.000 0.959 21 I CB 2.427 40.459 38.000 0.053 0.000 1.332 21 I HN 0.493 nan 8.210 nan 0.000 0.483 22 E N 1.431 121.647 120.200 0.028 0.000 2.210 22 E HA 0.641 4.991 4.350 -0.000 0.000 0.266 22 E C -1.884 174.740 176.600 0.040 0.000 0.883 22 E CA -0.721 55.686 56.400 0.012 0.000 0.761 22 E CB 2.339 32.033 29.700 -0.011 0.000 1.156 22 E HN 0.541 nan 8.360 nan 0.000 0.412 23 V N 3.435 123.393 119.914 0.075 0.000 2.555 23 V HA 0.576 4.696 4.120 -0.000 0.000 0.302 23 V C 0.166 176.246 176.094 -0.024 0.000 1.038 23 V CA -0.500 61.857 62.300 0.095 0.000 0.887 23 V CB 1.460 33.408 31.823 0.208 0.000 0.991 23 V HN 0.909 nan 8.190 nan 0.000 0.434 24 T N -0.725 113.666 114.554 -0.271 0.000 2.838 24 T HA 0.385 4.735 4.350 -0.000 0.000 0.292 24 T C 0.816 174.982 174.700 -0.889 0.000 1.113 24 T CA -0.178 61.435 62.100 -0.812 0.000 1.008 24 T CB 1.967 70.571 68.868 -0.439 0.000 1.259 24 T HN 0.696 nan 8.240 nan 0.000 0.520 25 E N 0.774 120.329 120.200 -1.075 0.000 2.267 25 E HA -0.201 4.149 4.350 -0.000 0.000 0.197 25 E C 1.308 177.825 176.600 -0.138 0.000 0.998 25 E CA 1.175 57.360 56.400 -0.358 0.000 0.830 25 E CB -0.343 29.245 29.700 -0.187 0.000 0.751 25 E HN 0.567 nan 8.360 nan 0.000 0.491 26 K N 1.289 121.579 120.400 -0.183 0.000 2.063 26 K HA -0.120 4.200 4.320 -0.000 0.000 0.208 26 K C 1.771 178.358 176.600 -0.022 0.000 1.048 26 K CA 1.699 57.936 56.287 -0.083 0.000 0.928 26 K CB -0.239 32.208 32.500 -0.089 0.000 0.713 26 K HN 0.225 nan 8.250 nan 0.000 0.442 27 D N -0.663 119.727 120.400 -0.015 0.000 2.309 27 D HA -0.107 4.533 4.640 -0.000 0.000 0.212 27 D C 1.499 177.884 176.300 0.142 0.000 0.968 27 D CA 1.669 55.712 54.000 0.072 0.000 0.882 27 D CB 0.004 40.867 40.800 0.106 0.000 0.918 27 D HN 0.459 nan 8.370 nan 0.000 0.503 28 T N -2.188 112.448 114.554 0.136 0.000 3.037 28 T HA 0.043 4.392 4.350 -0.000 0.000 0.251 28 T C 0.776 175.550 174.700 0.123 0.000 1.079 28 T CA -0.263 61.954 62.100 0.196 0.000 1.067 28 T CB 0.143 69.185 68.868 0.291 0.000 0.948 28 T HN -0.050 nan 8.240 nan 0.000 0.496 29 E N 1.280 121.523 120.200 0.072 0.000 2.480 29 E HA 0.382 4.732 4.350 -0.000 0.000 0.258 29 E C 1.196 177.814 176.600 0.030 0.000 0.984 29 E CA 0.685 57.104 56.400 0.033 0.000 0.930 29 E CB 0.099 29.805 29.700 0.010 0.000 0.936 29 E HN 0.561 nan 8.360 nan 0.000 0.466 30 G N 3.419 112.223 108.800 0.006 0.000 2.179 30 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 30 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 30 G C 0.196 175.115 174.900 0.033 0.000 0.977 30 G CA 0.008 45.114 45.100 0.010 0.000 0.641 30 G HN 0.461 nan 8.290 nan 0.000 0.533 31 R N -1.533 118.993 120.500 0.044 0.000 2.888 31 R HA 0.538 4.878 4.340 -0.000 0.000 0.266 31 R C -0.977 175.373 176.300 0.082 0.000 1.020 31 R CA -0.923 55.242 56.100 0.108 0.000 0.963 31 R CB 1.042 31.428 30.300 0.143 0.000 1.197 31 R HN 0.089 nan 8.270 nan 0.000 0.481 32 W N 0.709 122.062 121.300 0.088 0.000 2.315 32 W HA 0.289 4.949 4.660 -0.000 0.000 0.316 32 W C -0.043 176.546 176.519 0.116 0.000 1.211 32 W CA 0.385 57.794 57.345 0.106 0.000 1.201 32 W CB 1.389 30.896 29.460 0.077 0.000 1.184 32 W HN 0.309 nan 8.180 nan 0.000 0.544 33 S N 1.578 117.483 115.700 0.343 0.000 2.536 33 S HA 0.672 5.142 4.470 -0.000 0.000 0.287 33 S C -1.184 173.581 174.600 0.276 0.000 1.101 33 S CA -0.870 57.495 58.200 0.274 0.000 0.950 33 S CB 1.821 65.208 63.200 0.312 0.000 1.056 33 S HN 0.126 nan 8.310 nan 0.000 0.481 34 V N 3.096 123.077 119.914 0.113 0.000 2.444 34 V HA 0.494 4.614 4.120 -0.000 0.000 0.294 34 V C -1.405 174.707 176.094 0.030 0.000 1.022 34 V CA -0.524 61.872 62.300 0.160 0.000 0.850 34 V CB 0.846 32.724 31.823 0.092 0.000 0.992 34 V HN 0.819 nan 8.190 nan 0.000 0.426 35 F N 5.005 125.071 119.950 0.194 0.000 2.385 35 F HA 0.494 5.021 4.527 -0.000 0.000 0.360 35 F C -0.242 175.607 175.800 0.082 0.000 1.122 35 F CA -0.504 57.499 58.000 0.005 0.000 1.090 35 F CB 1.269 40.084 39.000 -0.308 0.000 1.150 35 F HN 0.414 nan 8.300 nan 0.000 0.472 36 F N 5.327 125.253 119.950 -0.040 0.000 2.293 36 F HA 0.486 5.013 4.527 -0.000 0.000 0.370 36 F C -0.997 174.838 175.800 0.058 0.000 1.090 36 F CA -1.176 56.849 58.000 0.040 0.000 1.133 36 F CB 0.040 39.012 39.000 -0.045 0.000 1.360 36 F HN 0.177 nan 8.300 nan 0.000 0.489 37 F N 5.696 125.609 119.950 -0.061 0.000 2.396 37 F HA 0.405 4.932 4.527 -0.000 0.000 0.343 37 F C -0.345 175.454 175.800 -0.003 0.000 1.104 37 F CA -0.501 57.500 58.000 0.001 0.000 1.161 37 F CB 0.661 39.648 39.000 -0.023 0.000 1.146 37 F HN 0.408 nan 8.300 nan 0.000 0.522 38 Y N 1.310 121.705 120.300 0.159 0.000 2.562 38 Y HA 0.548 5.098 4.550 -0.000 0.000 0.345 38 Y C -2.714 173.279 175.900 0.156 0.000 1.045 38 Y CA -2.849 55.329 58.100 0.130 0.000 1.028 38 Y CB 1.004 39.585 38.460 0.203 0.000 1.297 38 Y HN 0.226 nan 8.280 nan 0.000 0.463 39 P HA -0.022 nan 4.420 nan 0.000 0.212 39 P C -0.396 176.890 177.300 -0.024 0.000 1.178 39 P CA 2.715 65.844 63.100 0.048 0.000 0.915 39 P CB 0.160 31.926 31.700 0.110 0.000 0.788 40 A N -2.114 120.753 122.820 0.079 0.000 2.605 40 A HA 0.439 4.759 4.320 -0.000 0.000 0.294 40 A C -1.354 176.231 177.584 0.001 0.000 1.062 40 A CA -0.621 51.421 52.037 0.009 0.000 0.682 40 A CB 0.464 19.454 19.000 -0.017 0.000 1.278 40 A HN -0.151 nan 8.150 nan 0.000 0.410 41 D N -0.237 120.044 120.400 -0.198 0.000 2.361 41 D HA 0.486 5.126 4.640 -0.000 0.000 0.239 41 D C 0.374 176.012 176.300 -1.102 0.000 1.200 41 D CA 0.564 53.921 54.000 -1.071 0.000 0.915 41 D CB -0.196 40.083 40.800 -0.869 0.000 1.170 41 D HN 0.548 nan 8.370 nan 0.000 0.444 42 F N -2.337 116.417 119.950 -1.992 0.000 3.084 42 F HA -0.295 4.232 4.527 -0.000 0.000 0.286 42 F C 1.243 176.703 175.800 -0.567 0.000 0.855 42 F CA 0.656 58.103 58.000 -0.922 0.000 1.091 42 F CB -2.261 36.384 39.000 -0.592 0.000 1.177 42 F HN 0.295 nan 8.300 nan 0.000 0.542 43 T N -3.456 110.857 114.554 -0.402 0.000 2.906 43 T HA 0.671 5.021 4.350 -0.000 0.000 0.283 43 T C 0.856 175.166 174.700 -0.650 0.000 1.098 43 T CA 0.146 61.854 62.100 -0.654 0.000 0.960 43 T CB 0.530 69.231 68.868 -0.278 0.000 1.776 43 T HN -0.051 nan 8.240 nan 0.000 0.594 44 F N -0.979 119.076 119.950 0.175 0.000 2.479 44 F HA 0.318 4.845 4.527 -0.000 0.000 0.280 44 F C 2.585 178.478 175.800 0.155 0.000 0.982 44 F CA -0.283 57.812 58.000 0.159 0.000 1.276 44 F CB -0.911 38.157 39.000 0.114 0.000 1.137 44 F HN 0.210 nan 8.300 nan 0.000 0.660 45 V N -0.147 119.976 119.914 0.349 0.000 2.283 45 V HA -0.198 3.922 4.120 -0.000 0.000 0.243 45 V C 2.320 178.544 176.094 0.218 0.000 1.039 45 V CA 2.107 64.554 62.300 0.246 0.000 1.016 45 V CB -0.945 31.011 31.823 0.221 0.000 0.650 45 V HN 0.310 nan 8.190 nan 0.000 0.449 46 S N 0.390 116.240 115.700 0.249 0.000 2.381 46 S HA -0.206 4.264 4.470 -0.000 0.000 0.230 46 S C -0.046 174.638 174.600 0.140 0.000 1.052 46 S CA 2.385 60.730 58.200 0.241 0.000 1.068 46 S CB -1.637 61.772 63.200 0.348 0.000 0.918 46 S HN 0.494 nan 8.310 nan 0.000 0.448 47 P HA -0.165 nan 4.420 nan 0.000 0.215 47 P C 2.095 179.361 177.300 -0.057 0.000 1.163 47 P CA 2.148 65.239 63.100 -0.016 0.000 0.894 47 P CB -0.530 31.228 31.700 0.097 0.000 0.791 48 T N -2.584 111.990 114.554 0.032 0.000 2.788 48 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 48 T C 1.712 176.426 174.700 0.024 0.000 1.044 48 T CA 1.366 63.480 62.100 0.023 0.000 1.139 48 T CB -1.015 67.891 68.868 0.064 0.000 0.867 48 T HN 0.194 nan 8.240 nan 0.000 0.454 49 E N 0.925 121.175 120.200 0.083 0.000 2.072 49 E HA 0.002 4.352 4.350 -0.000 0.000 0.191 49 E C 2.303 178.873 176.600 -0.049 0.000 0.985 49 E CA 1.188 57.667 56.400 0.133 0.000 0.801 49 E CB -0.311 29.615 29.700 0.377 0.000 0.750 49 E HN 0.503 nan 8.360 nan 0.000 0.452 50 L N 0.168 121.343 121.223 -0.080 0.000 2.093 50 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 50 L C 2.561 179.344 176.870 -0.146 0.000 1.085 50 L CA 1.153 55.884 54.840 -0.182 0.000 0.755 50 L CB -0.556 41.355 42.059 -0.247 0.000 0.904 50 L HN 0.220 nan 8.230 nan 0.000 0.435 51 G N -0.550 108.157 108.800 -0.154 0.000 2.402 51 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.216 51 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.216 51 G C 1.239 176.085 174.900 -0.091 0.000 1.162 51 G CA 0.833 45.848 45.100 -0.142 0.000 0.777 51 G HN 0.322 nan 8.290 nan 0.000 0.539 52 D N 0.453 120.814 120.400 -0.065 0.000 2.123 52 D HA -0.128 4.512 4.640 -0.000 0.000 0.196 52 D C 2.616 178.927 176.300 0.019 0.000 0.992 52 D CA 1.060 55.050 54.000 -0.016 0.000 0.833 52 D CB -0.304 40.509 40.800 0.023 0.000 0.954 52 D HN 0.167 nan 8.370 nan 0.000 0.455 53 V N 0.778 120.645 119.914 -0.079 0.000 2.427 53 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 53 V C 2.629 178.767 176.094 0.074 0.000 1.051 53 V CA 1.674 63.918 62.300 -0.093 0.000 1.048 53 V CB -0.904 30.642 31.823 -0.462 0.000 0.666 53 V HN 0.317 nan 8.190 nan 0.000 0.456 54 A N -0.181 122.692 122.820 0.088 0.000 1.933 54 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 54 A C 1.925 179.529 177.584 0.034 0.000 1.175 54 A CA 1.818 53.899 52.037 0.073 0.000 0.628 54 A CB -0.556 18.382 19.000 -0.103 0.000 0.814 54 A HN 0.533 nan 8.150 nan 0.000 0.444 55 D N -0.885 119.485 120.400 -0.051 0.000 2.309 55 D HA -0.095 4.545 4.640 -0.000 0.000 0.212 55 D C 0.787 176.940 176.300 -0.246 0.000 0.968 55 D CA 0.912 54.814 54.000 -0.165 0.000 0.882 55 D CB -0.214 40.432 40.800 -0.256 0.000 0.918 55 D HN 0.598 nan 8.370 nan 0.000 0.503 56 H N -1.464 117.626 119.070 0.032 0.000 2.592 56 H HA 0.023 4.579 4.556 -0.000 0.000 0.279 56 H C 1.075 176.446 175.328 0.072 0.000 1.089 56 H CA -0.320 55.742 56.048 0.025 0.000 1.150 56 H CB 0.327 30.084 29.762 -0.009 0.000 1.575 56 H HN 0.119 nan 8.280 nan 0.000 0.547 57 Y N 2.456 122.786 120.300 0.051 0.000 2.128 57 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 57 Y C 2.267 178.174 175.900 0.012 0.000 1.154 57 Y CA 1.457 59.579 58.100 0.036 0.000 1.149 57 Y CB 0.219 38.709 38.460 0.049 0.000 0.976 57 Y HN 0.090 nan 8.280 nan 0.000 0.505 58 E N 0.280 120.480 120.200 0.000 0.000 2.033 58 E HA -0.307 4.043 4.350 -0.000 0.000 0.199 58 E C 2.200 178.741 176.600 -0.099 0.000 1.011 58 E CA 1.721 58.073 56.400 -0.079 0.000 0.815 58 E CB -0.522 29.163 29.700 -0.025 0.000 0.755 58 E HN 0.645 nan 8.360 nan 0.000 0.451 59 E N 0.541 120.723 120.200 -0.029 0.000 2.049 59 E HA -0.212 4.138 4.350 -0.000 0.000 0.198 59 E C 2.458 179.016 176.600 -0.069 0.000 1.007 59 E CA 1.176 57.564 56.400 -0.021 0.000 0.809 59 E CB -0.171 29.562 29.700 0.056 0.000 0.749 59 E HN 0.149 nan 8.360 nan 0.000 0.450 60 L N 0.596 121.772 121.223 -0.078 0.000 2.012 60 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 60 L C 2.905 179.661 176.870 -0.190 0.000 1.073 60 L CA 1.233 56.001 54.840 -0.119 0.000 0.748 60 L CB -0.492 41.515 42.059 -0.086 0.000 0.891 60 L HN 0.246 nan 8.230 nan 0.000 0.431 61 Q N 0.349 119.952 119.800 -0.328 0.000 2.061 61 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 61 Q C 2.170 178.070 176.000 -0.166 0.000 0.984 61 Q CA 1.553 57.164 55.803 -0.320 0.000 0.846 61 Q CB -0.309 28.163 28.738 -0.443 0.000 0.902 61 Q HN 0.492 nan 8.270 nan 0.000 0.421 62 K N 0.346 120.665 120.400 -0.135 0.000 2.360 62 K HA -0.072 4.248 4.320 -0.000 0.000 0.201 62 K C 1.785 178.343 176.600 -0.069 0.000 1.046 62 K CA 0.597 56.834 56.287 -0.083 0.000 0.940 62 K CB -0.009 32.452 32.500 -0.065 0.000 0.748 62 K HN 0.166 nan 8.250 nan 0.000 0.465 63 L N -0.712 120.460 121.223 -0.085 0.000 2.607 63 L HA 0.158 4.498 4.340 -0.000 0.000 0.228 63 L C 0.899 177.725 176.870 -0.074 0.000 1.123 63 L CA 0.060 54.846 54.840 -0.090 0.000 0.890 63 L CB 0.384 42.371 42.059 -0.121 0.000 1.103 63 L HN 0.335 nan 8.230 nan 0.000 0.468 64 G N 0.807 109.584 108.800 -0.038 0.000 2.160 64 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 64 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 64 G C -0.048 174.911 174.900 0.099 0.000 1.022 64 G CA 0.042 45.164 45.100 0.037 0.000 0.741 64 G HN 0.113 nan 8.290 nan 0.000 0.508 65 V N 1.055 120.983 119.914 0.023 0.000 2.398 65 V HA 0.509 4.629 4.120 -0.000 0.000 0.286 65 V C -0.245 175.842 176.094 -0.012 0.000 1.026 65 V CA -1.017 61.325 62.300 0.071 0.000 0.868 65 V CB 1.745 33.584 31.823 0.027 0.000 0.982 65 V HN 0.261 nan 8.190 nan 0.000 0.443 66 D N 2.952 123.356 120.400 0.007 0.000 2.217 66 D HA 0.614 5.254 4.640 -0.000 0.000 0.248 66 D C -0.624 175.507 176.300 -0.282 0.000 1.008 66 D CA -0.192 53.727 54.000 -0.136 0.000 0.914 66 D CB 2.628 43.325 40.800 -0.171 0.000 1.182 66 D HN 0.258 nan 8.370 nan 0.000 0.451 67 V N 1.834 121.498 119.914 -0.416 0.000 2.604 67 V HA 0.359 4.479 4.120 -0.000 0.000 0.305 67 V C -1.206 174.417 176.094 -0.785 0.000 1.043 67 V CA -0.730 61.249 62.300 -0.535 0.000 0.888 67 V CB 1.310 32.795 31.823 -0.564 0.000 0.995 67 V HN 0.411 nan 8.190 nan 0.000 0.429 68 Y N 2.071 122.169 120.300 -0.337 0.000 2.327 68 Y HA 0.513 5.063 4.550 -0.000 0.000 0.325 68 Y C 0.532 176.330 175.900 -0.170 0.000 0.999 68 Y CA -0.675 57.283 58.100 -0.237 0.000 1.195 68 Y CB 2.055 40.280 38.460 -0.391 0.000 1.132 68 Y HN 0.657 nan 8.280 nan 0.000 0.455 69 S N 1.986 117.757 115.700 0.118 0.000 2.586 69 S HA 0.852 5.322 4.470 -0.000 0.000 0.274 69 S C -0.670 174.037 174.600 0.178 0.000 1.281 69 S CA -0.554 57.784 58.200 0.230 0.000 1.035 69 S CB 1.453 64.881 63.200 0.380 0.000 0.962 69 S HN 0.357 nan 8.310 nan 0.000 0.512 70 V N 1.900 121.866 119.914 0.087 0.000 2.760 70 V HA 0.853 4.973 4.120 -0.000 0.000 0.309 70 V C -0.255 175.708 176.094 -0.218 0.000 1.077 70 V CA -0.465 61.762 62.300 -0.123 0.000 0.910 70 V CB 1.584 33.046 31.823 -0.602 0.000 1.008 70 V HN 1.248 nan 8.190 nan 0.000 0.424 71 S N 0.900 116.507 115.700 -0.154 0.000 2.596 71 S HA 0.442 4.912 4.470 -0.000 0.000 0.270 71 S C 0.333 174.917 174.600 -0.026 0.000 1.155 71 S CA 0.117 58.139 58.200 -0.296 0.000 0.827 71 S CB 1.959 64.719 63.200 -0.732 0.000 1.130 71 S HN 1.147 nan 8.310 nan 0.000 0.467 72 T N -0.857 113.679 114.554 -0.031 0.000 3.361 72 T HA 0.210 4.560 4.350 -0.000 0.000 0.251 72 T C -0.088 174.603 174.700 -0.014 0.000 1.131 72 T CA -0.034 62.070 62.100 0.006 0.000 1.001 72 T CB -0.822 68.051 68.868 0.009 0.000 1.003 72 T HN 0.564 nan 8.240 nan 0.000 0.558 73 D N 2.809 123.187 120.400 -0.037 0.000 2.348 73 D HA 0.278 4.918 4.640 -0.000 0.000 0.249 73 D C 0.796 176.975 176.300 -0.203 0.000 1.110 73 D CA -0.060 53.875 54.000 -0.108 0.000 0.967 73 D CB 1.565 42.285 40.800 -0.134 0.000 1.139 73 D HN 0.445 nan 8.370 nan 0.000 0.466 74 T N -1.860 112.573 114.554 -0.203 0.000 2.849 74 T HA 0.045 4.395 4.350 -0.000 0.000 0.284 74 T C 1.553 175.993 174.700 -0.433 0.000 1.004 74 T CA -0.435 61.532 62.100 -0.221 0.000 1.021 74 T CB 0.630 69.416 68.868 -0.137 0.000 1.013 74 T HN 0.438 nan 8.240 nan 0.000 0.527 75 H N 0.250 119.024 119.070 -0.493 0.000 2.491 75 H HA -0.023 4.533 4.556 -0.000 0.000 0.290 75 H C 1.582 176.748 175.328 -0.270 0.000 1.050 75 H CA 0.978 56.820 56.048 -0.345 0.000 1.309 75 H CB -0.882 28.641 29.762 -0.398 0.000 1.392 75 H HN 0.697 nan 8.280 nan 0.000 0.554 76 F N 1.937 121.524 119.950 -0.606 0.000 2.134 76 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 76 F C 2.741 178.504 175.800 -0.060 0.000 1.097 76 F CA 1.432 59.263 58.000 -0.282 0.000 1.264 76 F CB -0.437 38.375 39.000 -0.315 0.000 1.001 76 F HN 0.112 nan 8.300 nan 0.000 0.479 77 T N -1.543 113.054 114.554 0.072 0.000 2.746 77 T HA -0.203 4.147 4.350 -0.000 0.000 0.267 77 T C 1.507 176.309 174.700 0.170 0.000 1.039 77 T CA 1.732 63.915 62.100 0.138 0.000 1.142 77 T CB -0.636 68.268 68.868 0.060 0.000 0.866 77 T HN 0.422 nan 8.240 nan 0.000 0.444 78 H N 0.651 119.806 119.070 0.141 0.000 2.319 78 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 78 H C 2.539 177.823 175.328 -0.074 0.000 1.092 78 H CA 1.387 57.529 56.048 0.157 0.000 1.302 78 H CB 0.036 29.944 29.762 0.244 0.000 1.373 78 H HN 0.246 nan 8.280 nan 0.000 0.497 79 K N 1.073 121.371 120.400 -0.171 0.000 2.020 79 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 79 K C 2.460 178.954 176.600 -0.177 0.000 1.050 79 K CA 1.321 57.183 56.287 -0.708 0.000 0.929 79 K CB -0.224 32.080 32.500 -0.326 0.000 0.714 79 K HN 0.250 nan 8.250 nan 0.000 0.443 80 A N 0.344 123.217 122.820 0.088 0.000 1.978 80 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 80 A C 1.877 179.662 177.584 0.336 0.000 1.170 80 A CA 1.427 53.602 52.037 0.231 0.000 0.636 80 A CB -0.949 18.252 19.000 0.336 0.000 0.810 80 A HN 0.734 nan 8.150 nan 0.000 0.448 81 W N -0.053 121.231 121.300 -0.026 0.000 2.418 81 W HA -0.083 4.577 4.660 -0.000 0.000 0.292 81 W C 1.912 178.351 176.519 -0.134 0.000 1.213 81 W CA 1.319 58.486 57.345 -0.296 0.000 1.283 81 W CB -0.817 28.233 29.460 -0.683 0.000 1.119 81 W HN 0.633 nan 8.180 nan 0.000 0.542 82 H N -1.041 117.979 119.070 -0.083 0.000 2.561 82 H HA 0.003 4.559 4.556 -0.000 0.000 0.278 82 H C 1.651 176.923 175.328 -0.093 0.000 1.014 82 H CA 1.860 57.806 56.048 -0.170 0.000 1.211 82 H CB 0.207 29.881 29.762 -0.147 0.000 1.365 82 H HN -0.105 nan 8.280 nan 0.000 0.594 83 S N -1.848 113.862 115.700 0.017 0.000 2.526 83 S HA 0.013 4.483 4.470 -0.000 0.000 0.220 83 S C 1.363 175.985 174.600 0.036 0.000 1.017 83 S CA 0.330 58.545 58.200 0.025 0.000 0.930 83 S CB 0.645 63.888 63.200 0.071 0.000 0.856 83 S HN 0.501 nan 8.310 nan 0.000 0.497 84 S N 0.447 116.201 115.700 0.091 0.000 2.650 84 S HA 0.365 4.835 4.470 -0.000 0.000 0.240 84 S C 0.162 174.819 174.600 0.096 0.000 1.007 84 S CA -0.432 57.848 58.200 0.134 0.000 0.984 84 S CB 0.455 63.818 63.200 0.271 0.000 0.910 84 S HN 0.114 nan 8.310 nan 0.000 0.509 85 S N 0.624 116.300 115.700 -0.040 0.000 2.672 85 S HA 0.390 4.860 4.470 -0.000 0.000 0.291 85 S C 0.618 175.097 174.600 -0.202 0.000 1.145 85 S CA -0.499 57.631 58.200 -0.116 0.000 1.013 85 S CB 1.314 64.355 63.200 -0.265 0.000 1.017 85 S HN 0.168 nan 8.310 nan 0.000 0.487 86 E N 2.389 122.507 120.200 -0.137 0.000 2.085 86 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 86 E C 1.953 178.429 176.600 -0.208 0.000 0.994 86 E CA 1.970 58.281 56.400 -0.148 0.000 0.801 86 E CB -0.407 29.238 29.700 -0.092 0.000 0.743 86 E HN 0.834 nan 8.360 nan 0.000 0.453 87 T N 0.025 114.449 114.554 -0.218 0.000 2.942 87 T HA -0.049 4.301 4.350 -0.000 0.000 0.265 87 T C 1.829 176.300 174.700 -0.381 0.000 1.062 87 T CA 0.483 62.432 62.100 -0.252 0.000 1.139 87 T CB 0.038 68.787 68.868 -0.197 0.000 0.883 87 T HN -0.044 nan 8.240 nan 0.000 0.468 88 I N 1.860 122.111 120.570 -0.533 0.000 2.546 88 I HA 0.108 4.278 4.170 -0.000 0.000 0.255 88 I C 2.993 178.704 176.117 -0.677 0.000 1.163 88 I CA 0.963 61.845 61.300 -0.696 0.000 1.457 88 I CB -1.695 35.646 38.000 -1.098 0.000 1.092 88 I HN 0.383 nan 8.210 nan 0.000 0.434 89 A N 1.840 124.249 122.820 -0.686 0.000 2.070 89 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 89 A C 2.125 179.389 177.584 -0.533 0.000 1.159 89 A CA 1.470 52.990 52.037 -0.861 0.000 0.656 89 A CB -0.590 18.128 19.000 -0.469 0.000 0.800 89 A HN 0.614 nan 8.150 nan 0.000 0.453 90 K N -0.442 119.743 120.400 -0.359 0.000 2.444 90 K HA 0.256 4.576 4.320 -0.000 0.000 0.193 90 K C -0.080 176.372 176.600 -0.247 0.000 1.024 90 K CA -0.120 56.027 56.287 -0.232 0.000 1.077 90 K CB -0.206 32.180 32.500 -0.190 0.000 0.833 90 K HN 0.404 nan 8.250 nan 0.000 0.517 91 I N 2.512 122.903 120.570 -0.299 0.000 2.471 91 I HA 0.013 4.183 4.170 -0.000 0.000 0.286 91 I C 0.703 176.540 176.117 -0.467 0.000 1.079 91 I CA -0.014 60.964 61.300 -0.537 0.000 1.398 91 I CB 1.045 38.638 38.000 -0.679 0.000 1.403 91 I HN 0.174 nan 8.210 nan 0.000 0.530 92 K N 5.385 125.360 120.400 -0.708 0.000 2.374 92 K HA 0.113 4.433 4.320 -0.000 0.000 0.202 92 K C -0.410 175.792 176.600 -0.663 0.000 1.040 92 K CA -0.117 55.849 56.287 -0.536 0.000 1.085 92 K CB 0.452 32.775 32.500 -0.296 0.000 0.873 92 K HN 0.530 nan 8.250 nan 0.000 0.539 93 Y N -0.476 119.382 120.300 -0.737 0.000 2.408 93 Y HA 0.641 5.191 4.550 -0.000 0.000 0.324 93 Y C 0.145 175.863 175.900 -0.302 0.000 1.302 93 Y CA -2.242 55.511 58.100 -0.578 0.000 1.384 93 Y CB 0.218 38.289 38.460 -0.648 0.000 1.367 93 Y HN -0.199 nan 8.280 nan 0.000 0.525 94 A N 2.413 125.261 122.820 0.047 0.000 2.454 94 A HA 0.418 4.737 4.320 -0.000 0.000 0.260 94 A C -0.379 177.328 177.584 0.205 0.000 1.106 94 A CA -0.544 51.553 52.037 0.099 0.000 0.780 94 A CB -0.604 18.514 19.000 0.198 0.000 1.044 94 A HN 0.790 nan 8.150 nan 0.000 0.498 95 M N 4.215 123.916 119.600 0.168 0.000 2.152 95 M HA 0.294 4.774 4.480 -0.000 0.000 0.354 95 M C -0.674 175.774 176.300 0.247 0.000 1.173 95 M CA 0.241 55.618 55.300 0.127 0.000 1.110 95 M CB 0.242 32.847 32.600 0.010 0.000 1.366 95 M HN 0.530 nan 8.290 nan 0.000 0.415 96 I N 1.916 122.629 120.570 0.238 0.000 2.529 96 I HA 0.302 4.472 4.170 -0.000 0.000 0.284 96 I C 0.966 177.323 176.117 0.401 0.000 1.082 96 I CA -0.197 61.266 61.300 0.271 0.000 1.406 96 I CB 1.043 39.143 38.000 0.167 0.000 1.405 96 I HN 0.638 nan 8.210 nan 0.000 0.548 97 G N 2.913 111.904 108.800 0.318 0.000 2.371 97 G HA2 0.403 4.363 3.960 -0.000 0.000 0.326 97 G HA3 0.403 4.363 3.960 -0.000 0.000 0.326 97 G C -0.934 174.039 174.900 0.122 0.000 1.127 97 G CA -0.110 45.118 45.100 0.213 0.000 0.885 97 G HN 0.683 nan 8.290 nan 0.000 0.477 98 D N 1.607 122.061 120.400 0.090 0.000 2.849 98 D HA 0.276 4.916 4.640 -0.000 0.000 0.314 98 D C -1.207 175.125 176.300 0.053 0.000 1.210 98 D CA -1.217 52.830 54.000 0.078 0.000 0.756 98 D CB 1.301 42.161 40.800 0.100 0.000 1.222 98 D HN 0.169 nan 8.370 nan 0.000 0.521 99 P HA -0.134 nan 4.420 nan 0.000 0.222 99 P C 1.204 178.522 177.300 0.030 0.000 1.147 99 P CA 1.074 64.190 63.100 0.026 0.000 0.790 99 P CB 0.015 31.729 31.700 0.023 0.000 0.780 100 T N -5.276 109.300 114.554 0.037 0.000 3.100 100 T HA 0.269 4.619 4.350 -0.000 0.000 0.253 100 T C 1.637 176.357 174.700 0.033 0.000 1.118 100 T CA 0.691 62.811 62.100 0.033 0.000 1.058 100 T CB -1.090 67.799 68.868 0.035 0.000 0.953 100 T HN 0.216 nan 8.240 nan 0.000 0.515 101 G N 0.912 109.737 108.800 0.043 0.000 2.166 101 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 101 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 101 G C 1.136 176.063 174.900 0.046 0.000 0.986 101 G CA 0.328 45.455 45.100 0.045 0.000 0.683 101 G HN 1.071 nan 8.290 nan 0.000 0.527 102 A N -0.325 122.525 122.820 0.050 0.000 1.898 102 A HA 0.270 4.590 4.320 -0.000 0.000 0.216 102 A C 2.359 179.976 177.584 0.055 0.000 1.181 102 A CA 1.817 53.880 52.037 0.044 0.000 0.620 102 A CB -0.273 18.758 19.000 0.050 0.000 0.819 102 A HN 0.903 nan 8.150 nan 0.000 0.442 103 L N -0.521 120.756 121.223 0.090 0.000 2.056 103 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 103 L C 2.584 179.587 176.870 0.222 0.000 1.078 103 L CA 2.072 56.976 54.840 0.106 0.000 0.749 103 L CB -0.562 41.531 42.059 0.057 0.000 0.901 103 L HN 0.406 nan 8.230 nan 0.000 0.433 104 T N -0.526 114.156 114.554 0.214 0.000 2.746 104 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 104 T C 1.903 176.573 174.700 -0.050 0.000 1.039 104 T CA 1.180 63.343 62.100 0.104 0.000 1.142 104 T CB -0.158 68.767 68.868 0.095 0.000 0.866 104 T HN 0.359 nan 8.240 nan 0.000 0.444 105 R N 1.007 121.497 120.500 -0.018 0.000 2.148 105 R HA 0.052 4.392 4.340 -0.000 0.000 0.223 105 R C 2.222 178.466 176.300 -0.093 0.000 1.088 105 R CA 0.811 56.879 56.100 -0.053 0.000 0.985 105 R CB -0.238 30.042 30.300 -0.034 0.000 0.880 105 R HN 0.308 nan 8.270 nan 0.000 0.451 106 N N 0.427 119.064 118.700 -0.105 0.000 2.223 106 N HA -0.132 4.607 4.740 -0.000 0.000 0.185 106 N C 0.779 176.032 175.510 -0.429 0.000 1.016 106 N CA 1.227 54.127 53.050 -0.249 0.000 0.863 106 N CB -0.106 38.204 38.487 -0.294 0.000 0.983 106 N HN 0.144 nan 8.380 nan 0.000 0.429 107 F N 0.461 120.181 119.950 -0.384 0.000 2.645 107 F HA 0.105 4.632 4.527 -0.000 0.000 0.300 107 F C 0.390 175.966 175.800 -0.373 0.000 1.115 107 F CA -0.576 57.073 58.000 -0.585 0.000 1.355 107 F CB -0.255 38.139 39.000 -1.010 0.000 1.026 107 F HN -0.109 nan 8.300 nan 0.000 0.536 108 D N 1.717 122.048 120.400 -0.114 0.000 2.704 108 D HA -0.327 4.313 4.640 -0.000 0.000 0.232 108 D C 0.353 176.623 176.300 -0.051 0.000 1.183 108 D CA 0.767 54.729 54.000 -0.063 0.000 0.647 108 D CB -1.159 39.623 40.800 -0.030 0.000 1.013 108 D HN 0.488 nan 8.370 nan 0.000 0.415 109 N N -0.035 118.586 118.700 -0.132 0.000 2.365 109 N HA 0.104 4.844 4.740 -0.000 0.000 0.257 109 N C -0.438 174.987 175.510 -0.142 0.000 1.287 109 N CA -0.566 52.380 53.050 -0.173 0.000 0.882 109 N CB 0.131 38.362 38.487 -0.426 0.000 1.250 109 N HN 0.204 nan 8.380 nan 0.000 0.507 110 M N 1.693 121.244 119.600 -0.082 0.000 2.300 110 M HA 0.340 4.820 4.480 -0.000 0.000 0.348 110 M C -0.598 175.686 176.300 -0.026 0.000 1.151 110 M CA -0.338 54.934 55.300 -0.046 0.000 1.046 110 M CB 0.843 33.425 32.600 -0.031 0.000 1.647 110 M HN -0.078 nan 8.290 nan 0.000 0.451 111 R N 4.026 124.517 120.500 -0.014 0.000 2.296 111 R HA 0.167 4.507 4.340 -0.000 0.000 0.327 111 R C 0.216 176.514 176.300 -0.002 0.000 1.137 111 R CA -0.568 55.529 56.100 -0.005 0.000 1.020 111 R CB 0.185 30.487 30.300 0.004 0.000 1.110 111 R HN 0.711 nan 8.270 nan 0.000 0.499 112 E N 2.184 122.381 120.200 -0.005 0.000 2.130 112 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 112 E C 0.944 177.544 176.600 0.001 0.000 0.998 112 E CA 1.928 58.326 56.400 -0.003 0.000 0.806 112 E CB 0.035 29.732 29.700 -0.004 0.000 0.738 112 E HN 0.686 nan 8.360 nan 0.000 0.459 113 D N -0.459 119.942 120.400 0.003 0.000 2.378 113 D HA -0.092 4.548 4.640 -0.000 0.000 0.227 113 D C 1.132 177.437 176.300 0.008 0.000 1.012 113 D CA 0.674 54.678 54.000 0.005 0.000 0.905 113 D CB -0.070 40.734 40.800 0.006 0.000 0.895 113 D HN 0.253 nan 8.370 nan 0.000 0.532 114 E N -1.029 119.177 120.200 0.009 0.000 2.474 114 E HA 0.213 4.563 4.350 -0.000 0.000 0.215 114 E C 1.230 177.835 176.600 0.009 0.000 0.867 114 E CA 0.193 56.600 56.400 0.012 0.000 1.135 114 E CB 0.833 30.544 29.700 0.017 0.000 1.147 114 E HN 0.252 nan 8.360 nan 0.000 0.534 115 G N 2.050 110.854 108.800 0.007 0.000 2.160 115 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.251 115 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.251 115 G C -0.021 174.883 174.900 0.006 0.000 1.008 115 G CA 0.525 45.629 45.100 0.006 0.000 0.724 115 G HN 0.120 nan 8.290 nan 0.000 0.514 116 L N -0.752 120.475 121.223 0.007 0.000 2.354 116 L HA 0.870 5.210 4.340 -0.000 0.000 0.264 116 L C 0.711 177.586 176.870 0.008 0.000 1.008 116 L CA -0.900 53.943 54.840 0.005 0.000 0.819 116 L CB 1.946 44.010 42.059 0.009 0.000 1.339 116 L HN 0.240 nan 8.230 nan 0.000 0.420 117 A N 0.521 123.351 122.820 0.015 0.000 2.332 117 A HA 0.354 4.674 4.320 -0.000 0.000 0.258 117 A C -0.401 177.196 177.584 0.022 0.000 1.087 117 A CA -0.459 51.591 52.037 0.022 0.000 0.802 117 A CB 0.187 19.269 19.000 0.136 0.000 1.042 117 A HN 0.750 nan 8.150 nan 0.000 0.489 118 D N 0.151 120.546 120.400 -0.008 0.000 2.383 118 D HA 0.172 4.812 4.640 -0.000 0.000 0.248 118 D C -0.140 176.173 176.300 0.021 0.000 1.170 118 D CA -0.033 53.969 54.000 0.003 0.000 0.977 118 D CB 0.548 41.334 40.800 -0.023 0.000 1.120 118 D HN 0.424 nan 8.370 nan 0.000 0.481 119 R N 0.449 120.957 120.500 0.013 0.000 2.441 119 R HA 0.381 4.721 4.340 -0.000 0.000 0.300 119 R C -0.406 175.837 176.300 -0.095 0.000 1.284 119 R CA -0.148 55.938 56.100 -0.023 0.000 1.069 119 R CB 0.228 30.526 30.300 -0.003 0.000 1.087 119 R HN 0.262 nan 8.270 nan 0.000 0.519 120 A N 1.880 124.644 122.820 -0.092 0.000 2.401 120 A HA 0.628 4.947 4.320 -0.000 0.000 0.310 120 A C -0.503 176.993 177.584 -0.146 0.000 1.075 120 A CA -0.596 51.349 52.037 -0.155 0.000 0.746 120 A CB 1.965 20.896 19.000 -0.115 0.000 1.277 120 A HN 0.389 nan 8.150 nan 0.000 0.425 121 T N 1.620 116.000 114.554 -0.290 0.000 2.848 121 T HA 0.641 4.991 4.350 -0.000 0.000 0.285 121 T C -1.340 173.229 174.700 -0.217 0.000 0.995 121 T CA 0.078 62.123 62.100 -0.091 0.000 0.970 121 T CB 0.368 69.247 68.868 0.018 0.000 0.976 121 T HN 0.351 nan 8.240 nan 0.000 0.441 122 F N 1.603 121.675 119.950 0.202 0.000 2.518 122 F HA 0.568 5.095 4.527 -0.000 0.000 0.323 122 F C -0.168 175.819 175.800 0.312 0.000 1.129 122 F CA -1.072 57.072 58.000 0.239 0.000 0.920 122 F CB 1.681 40.819 39.000 0.231 0.000 1.160 122 F HN 0.181 nan 8.300 nan 0.000 0.440 123 V N 4.688 124.865 119.914 0.438 0.000 2.350 123 V HA 0.491 4.611 4.120 -0.000 0.000 0.276 123 V C -0.401 175.952 176.094 0.431 0.000 1.028 123 V CA -0.696 61.855 62.300 0.418 0.000 0.860 123 V CB 1.354 33.390 31.823 0.355 0.000 0.990 123 V HN 0.516 nan 8.190 nan 0.000 0.453 124 V N 4.774 124.945 119.914 0.429 0.000 2.495 124 V HA 0.431 4.551 4.120 -0.000 0.000 0.298 124 V C -0.164 175.925 176.094 -0.008 0.000 1.031 124 V CA -0.827 61.639 62.300 0.276 0.000 0.871 124 V CB 2.038 34.109 31.823 0.415 0.000 0.988 124 V HN 1.029 nan 8.190 nan 0.000 0.432 125 D N 5.062 125.245 120.400 -0.362 0.000 2.423 125 D HA 0.315 4.955 4.640 -0.000 0.000 0.255 125 D C -2.050 173.854 176.300 -0.660 0.000 1.174 125 D CA -2.115 51.215 54.000 -1.117 0.000 1.008 125 D CB 0.437 40.558 40.800 -1.132 0.000 1.101 125 D HN 0.180 nan 8.370 nan 0.000 0.516 126 P HA -0.149 nan 4.420 nan 0.000 0.218 126 P C 0.656 177.853 177.300 -0.171 0.000 1.146 126 P CA 1.553 64.461 63.100 -0.321 0.000 0.813 126 P CB 0.091 31.647 31.700 -0.241 0.000 0.778 127 Q N -1.864 117.825 119.800 -0.184 0.000 2.403 127 Q HA 0.309 4.649 4.340 -0.000 0.000 0.203 127 Q C 1.317 177.275 176.000 -0.071 0.000 0.932 127 Q CA 0.719 56.462 55.803 -0.100 0.000 0.945 127 Q CB -0.741 27.945 28.738 -0.088 0.000 1.045 127 Q HN 0.179 nan 8.270 nan 0.000 0.511 128 G N 0.089 108.846 108.800 -0.072 0.000 2.147 128 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 128 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 128 G C -0.126 174.769 174.900 -0.008 0.000 1.005 128 G CA -0.214 44.883 45.100 -0.005 0.000 0.713 128 G HN 0.235 nan 8.290 nan 0.000 0.515 129 I N 0.984 121.530 120.570 -0.040 0.000 2.396 129 I HA 0.386 4.555 4.170 -0.000 0.000 0.292 129 I C 1.132 177.279 176.117 0.049 0.000 0.999 129 I CA -1.443 59.851 61.300 -0.009 0.000 1.310 129 I CB 1.250 39.235 38.000 -0.025 0.000 1.404 129 I HN 0.011 nan 8.210 nan 0.000 0.496 130 I N 6.160 126.790 120.570 0.101 0.000 2.363 130 I HA 0.032 4.202 4.170 -0.000 0.000 0.292 130 I C 1.189 177.415 176.117 0.181 0.000 1.075 130 I CA -0.079 61.343 61.300 0.203 0.000 1.333 130 I CB 0.613 38.772 38.000 0.265 0.000 1.415 130 I HN 0.524 nan 8.210 nan 0.000 0.502 131 Q N 5.124 125.051 119.800 0.212 0.000 2.396 131 Q HA 0.363 4.703 4.340 -0.000 0.000 0.209 131 Q C 0.187 176.302 176.000 0.191 0.000 0.906 131 Q CA 0.207 56.131 55.803 0.202 0.000 0.927 131 Q CB 1.070 29.971 28.738 0.271 0.000 1.069 131 Q HN 0.762 nan 8.270 nan 0.000 0.523 132 A N 0.453 123.397 122.820 0.207 0.000 2.574 132 A HA 0.736 5.056 4.320 -0.000 0.000 0.297 132 A C -1.280 176.365 177.584 0.101 0.000 1.062 132 A CA -0.574 51.549 52.037 0.143 0.000 0.686 132 A CB 1.277 20.360 19.000 0.139 0.000 1.285 132 A HN 0.106 nan 8.150 nan 0.000 0.403 133 I N 0.741 121.312 120.570 0.002 0.000 2.686 133 I HA 0.566 4.736 4.170 -0.000 0.000 0.295 133 I C -0.528 175.486 176.117 -0.173 0.000 1.114 133 I CA -0.356 60.834 61.300 -0.182 0.000 1.038 133 I CB 2.471 40.362 38.000 -0.183 0.000 1.238 133 I HN 0.854 nan 8.210 nan 0.000 0.420 134 E N 5.544 125.585 120.200 -0.266 0.000 2.278 134 E HA 0.672 5.021 4.350 -0.000 0.000 0.272 134 E C -2.108 174.365 176.600 -0.213 0.000 0.890 134 E CA -0.572 55.729 56.400 -0.165 0.000 0.770 134 E CB 2.453 32.103 29.700 -0.083 0.000 1.212 134 E HN 0.382 nan 8.360 nan 0.000 0.415 135 V N 3.128 122.957 119.914 -0.142 0.000 2.623 135 V HA 0.545 4.665 4.120 -0.000 0.000 0.304 135 V C -0.173 175.884 176.094 -0.062 0.000 1.054 135 V CA -0.591 61.637 62.300 -0.120 0.000 0.882 135 V CB 1.578 33.337 31.823 -0.106 0.000 1.002 135 V HN 0.862 nan 8.190 nan 0.000 0.424 136 T N 1.201 115.729 114.554 -0.044 0.000 2.916 136 T HA 0.883 5.233 4.350 -0.000 0.000 0.292 136 T C 0.086 174.788 174.700 0.003 0.000 1.055 136 T CA -0.262 61.831 62.100 -0.012 0.000 1.009 136 T CB 2.007 70.877 68.868 0.004 0.000 1.118 136 T HN 1.180 nan 8.240 nan 0.000 0.497 137 A N 0.858 123.686 122.820 0.014 0.000 2.429 137 A HA 0.363 4.683 4.320 -0.000 0.000 0.242 137 A C 1.548 179.155 177.584 0.040 0.000 1.088 137 A CA 0.277 52.327 52.037 0.023 0.000 0.784 137 A CB -0.457 18.557 19.000 0.022 0.000 1.038 137 A HN 1.156 nan 8.150 nan 0.000 0.501 138 E N 0.686 120.915 120.200 0.048 0.000 2.086 138 E HA -0.169 4.181 4.350 -0.000 0.000 0.200 138 E C 1.573 178.225 176.600 0.085 0.000 1.012 138 E CA 2.390 58.832 56.400 0.071 0.000 0.812 138 E CB -0.510 29.232 29.700 0.069 0.000 0.743 138 E HN 0.731 nan 8.360 nan 0.000 0.453 139 G N -0.491 108.349 108.800 0.067 0.000 3.233 139 G HA2 0.198 4.158 3.960 -0.000 0.000 0.227 139 G HA3 0.198 4.158 3.960 -0.000 0.000 0.227 139 G C 0.204 175.143 174.900 0.065 0.000 1.175 139 G CA -0.285 44.856 45.100 0.068 0.000 0.781 139 G HN 0.193 nan 8.290 nan 0.000 0.542 140 I N 1.899 122.506 120.570 0.063 0.000 2.359 140 I HA 0.332 4.502 4.170 -0.000 0.000 0.284 140 I C 0.885 177.046 176.117 0.072 0.000 1.018 140 I CA -0.885 60.450 61.300 0.058 0.000 1.173 140 I CB 1.546 39.571 38.000 0.041 0.000 1.326 140 I HN 0.018 nan 8.210 nan 0.000 0.462 141 G N 5.706 114.557 108.800 0.085 0.000 2.483 141 G HA2 0.373 4.333 3.960 -0.000 0.000 0.248 141 G HA3 0.373 4.333 3.960 -0.000 0.000 0.248 141 G C -0.029 174.932 174.900 0.103 0.000 1.248 141 G CA -0.413 44.752 45.100 0.108 0.000 0.838 141 G HN 0.554 nan 8.290 nan 0.000 0.566 142 R N -0.100 120.484 120.500 0.139 0.000 2.546 142 R HA 0.304 4.644 4.340 -0.000 0.000 0.266 142 R C -0.739 175.642 176.300 0.137 0.000 1.086 142 R CA -0.592 55.592 56.100 0.140 0.000 1.160 142 R CB 0.917 31.336 30.300 0.198 0.000 1.138 142 R HN 0.490 nan 8.270 nan 0.000 0.567 143 D N 0.182 120.646 120.400 0.107 0.000 2.440 143 D HA 0.224 4.864 4.640 -0.000 0.000 0.239 143 D C 0.303 176.641 176.300 0.063 0.000 1.084 143 D CA -0.314 53.734 54.000 0.080 0.000 0.843 143 D CB 1.821 42.653 40.800 0.053 0.000 1.097 143 D HN 0.559 nan 8.370 nan 0.000 0.531 144 A N 2.942 125.796 122.820 0.057 0.000 1.978 144 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 144 A C 2.060 179.537 177.584 -0.178 0.000 1.170 144 A CA 2.022 54.044 52.037 -0.026 0.000 0.636 144 A CB -0.447 18.591 19.000 0.064 0.000 0.810 144 A HN 0.620 nan 8.150 nan 0.000 0.448 145 S N -0.151 115.482 115.700 -0.112 0.000 2.399 145 S HA -0.202 4.268 4.470 -0.000 0.000 0.231 145 S C 1.575 176.117 174.600 -0.097 0.000 1.022 145 S CA 1.596 59.706 58.200 -0.149 0.000 0.983 145 S CB -0.469 62.718 63.200 -0.020 0.000 0.803 145 S HN 0.593 nan 8.310 nan 0.000 0.480 146 D N 0.972 121.348 120.400 -0.041 0.000 2.194 146 D HA -0.010 4.630 4.640 -0.000 0.000 0.204 146 D C 1.824 178.116 176.300 -0.013 0.000 0.964 146 D CA 0.682 54.672 54.000 -0.015 0.000 0.846 146 D CB -0.323 40.483 40.800 0.010 0.000 0.962 146 D HN 0.331 nan 8.370 nan 0.000 0.490 147 L N 0.287 121.499 121.223 -0.017 0.000 2.017 147 L HA -0.070 4.270 4.340 -0.000 0.000 0.208 147 L C 2.070 178.922 176.870 -0.031 0.000 1.073 147 L CA 1.581 56.423 54.840 0.003 0.000 0.745 147 L CB -0.711 41.359 42.059 0.019 0.000 0.894 147 L HN 0.164 nan 8.230 nan 0.000 0.432 148 L N -0.654 120.503 121.223 -0.110 0.000 2.079 148 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 148 L C 2.866 179.699 176.870 -0.062 0.000 1.081 148 L CA 1.586 56.351 54.840 -0.124 0.000 0.752 148 L CB -0.475 41.446 42.059 -0.231 0.000 0.896 148 L HN 0.353 nan 8.230 nan 0.000 0.433 149 R N 0.356 120.831 120.500 -0.041 0.000 2.070 149 R HA -0.197 4.143 4.340 -0.000 0.000 0.233 149 R C 2.324 178.661 176.300 0.062 0.000 1.137 149 R CA 1.650 57.753 56.100 0.005 0.000 0.945 149 R CB -0.056 30.248 30.300 0.006 0.000 0.845 149 R HN 0.255 nan 8.270 nan 0.000 0.430 150 K N 0.133 120.565 120.400 0.054 0.000 2.103 150 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 150 K C 2.077 178.720 176.600 0.071 0.000 1.048 150 K CA 1.495 57.829 56.287 0.079 0.000 0.930 150 K CB -0.107 32.439 32.500 0.076 0.000 0.716 150 K HN 0.266 nan 8.250 nan 0.000 0.444 151 I N 1.087 121.675 120.570 0.030 0.000 2.252 151 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 151 I C 2.060 178.103 176.117 -0.122 0.000 1.102 151 I CA 1.366 62.641 61.300 -0.042 0.000 1.385 151 I CB -0.175 37.787 38.000 -0.063 0.000 1.064 151 I HN 0.129 nan 8.210 nan 0.000 0.414 152 K N 0.908 121.294 120.400 -0.024 0.000 2.097 152 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 152 K C 2.230 178.950 176.600 0.200 0.000 1.050 152 K CA 1.434 57.754 56.287 0.056 0.000 0.938 152 K CB -0.227 32.334 32.500 0.101 0.000 0.718 152 K HN 0.288 nan 8.250 nan 0.000 0.442 153 A N 1.418 124.378 122.820 0.233 0.000 1.969 153 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 153 A C 2.320 179.925 177.584 0.035 0.000 1.169 153 A CA 1.620 53.728 52.037 0.118 0.000 0.635 153 A CB -0.488 18.597 19.000 0.142 0.000 0.810 153 A HN 0.317 nan 8.150 nan 0.000 0.445 154 A N -0.843 122.013 122.820 0.059 0.000 1.929 154 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 154 A C 2.094 179.743 177.584 0.110 0.000 1.176 154 A CA 1.517 53.636 52.037 0.137 0.000 0.628 154 A CB -0.454 18.693 19.000 0.244 0.000 0.816 154 A HN 0.605 nan 8.150 nan 0.000 0.444 155 Q N -2.286 117.399 119.800 -0.193 0.000 2.167 155 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 155 Q C 1.844 177.894 176.000 0.084 0.000 0.970 155 Q CA 1.471 57.143 55.803 -0.217 0.000 0.855 155 Q CB -0.215 28.244 28.738 -0.464 0.000 0.911 155 Q HN 0.840 nan 8.270 nan 0.000 0.438 156 Y N 0.399 120.699 120.300 0.001 0.000 2.184 156 Y HA -0.213 4.337 4.550 -0.000 0.000 0.290 156 Y C 2.141 178.091 175.900 0.084 0.000 1.129 156 Y CA 1.447 59.579 58.100 0.054 0.000 1.144 156 Y CB -0.045 38.258 38.460 -0.262 0.000 0.995 156 Y HN 0.031 nan 8.280 nan 0.000 0.513 157 V N -1.310 118.693 119.914 0.148 0.000 2.594 157 V HA -0.157 3.963 4.120 -0.000 0.000 0.253 157 V C 2.176 178.322 176.094 0.087 0.000 1.069 157 V CA 1.626 63.982 62.300 0.093 0.000 1.082 157 V CB -1.695 30.169 31.823 0.068 0.000 0.680 157 V HN 0.400 nan 8.190 nan 0.000 0.469 158 A N 0.773 123.675 122.820 0.137 0.000 1.898 158 A HA 0.362 4.682 4.320 -0.000 0.000 0.214 158 A C 2.282 179.890 177.584 0.040 0.000 1.183 158 A CA 1.516 53.637 52.037 0.141 0.000 0.622 158 A CB -0.853 18.334 19.000 0.311 0.000 0.824 158 A HN 0.995 nan 8.150 nan 0.000 0.444 159 A N -1.392 121.416 122.820 -0.020 0.000 2.278 159 A HA 0.199 4.519 4.320 -0.000 0.000 0.212 159 A C 0.501 177.719 177.584 -0.609 0.000 1.213 159 A CA 0.078 51.968 52.037 -0.244 0.000 0.840 159 A CB -0.341 18.506 19.000 -0.254 0.000 0.866 159 A HN 0.574 nan 8.150 nan 0.000 0.489 160 H N -0.422 118.515 119.070 -0.222 0.000 2.600 160 H HA 0.184 4.740 4.556 -0.000 0.000 0.224 160 H C -3.025 172.227 175.328 -0.127 0.000 1.413 160 H CA -1.650 54.249 56.048 -0.248 0.000 1.401 160 H CB 0.141 29.586 29.762 -0.528 0.000 1.772 160 H HN 0.204 nan 8.280 nan 0.000 0.528 161 P HA 0.020 nan 4.420 nan 0.000 0.265 161 P C 1.225 178.537 177.300 0.020 0.000 1.187 161 P CA 1.580 64.684 63.100 0.008 0.000 0.766 161 P CB 0.725 32.422 31.700 -0.006 0.000 0.820 162 G N 1.052 109.865 108.800 0.022 0.000 2.213 162 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 162 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 162 G C -0.051 174.866 174.900 0.028 0.000 0.991 162 G CA -0.252 44.862 45.100 0.023 0.000 0.629 162 G HN 0.558 nan 8.290 nan 0.000 0.517 163 E N -0.346 119.876 120.200 0.038 0.000 2.244 163 E HA 0.648 4.998 4.350 -0.000 0.000 0.266 163 E C -0.106 176.501 176.600 0.012 0.000 0.914 163 E CA -0.506 55.918 56.400 0.039 0.000 0.794 163 E CB 2.886 32.642 29.700 0.092 0.000 1.210 163 E HN 0.760 nan 8.360 nan 0.000 0.414 164 V N -1.806 118.085 119.914 -0.037 0.000 3.040 164 V HA 0.555 4.675 4.120 -0.000 0.000 0.312 164 V C -0.643 175.320 176.094 -0.218 0.000 1.115 164 V CA -1.063 61.185 62.300 -0.087 0.000 0.998 164 V CB 1.504 33.298 31.823 -0.048 0.000 1.042 164 V HN 0.788 nan 8.190 nan 0.000 0.433 165 C N 3.826 122.942 119.300 -0.307 0.000 2.285 165 C HA 0.692 5.152 4.460 -0.000 0.000 0.335 165 C C -1.602 173.299 174.990 -0.148 0.000 1.267 165 C CA -0.467 58.261 59.018 -0.483 0.000 1.762 165 C CB 0.114 27.431 27.740 -0.706 0.000 2.365 165 C HN 0.855 nan 8.230 nan 0.000 0.527 166 P HA 0.298 nan 4.420 nan 0.000 0.275 166 P C -0.353 176.997 177.300 0.084 0.000 1.270 166 P CA -0.220 62.901 63.100 0.035 0.000 0.791 166 P CB 0.427 32.164 31.700 0.062 0.000 1.089 167 A N 0.700 123.558 122.820 0.063 0.000 2.540 167 A HA 0.113 4.433 4.320 -0.000 0.000 0.239 167 A C 0.544 178.176 177.584 0.080 0.000 1.061 167 A CA 0.370 52.445 52.037 0.063 0.000 0.758 167 A CB -0.883 18.141 19.000 0.040 0.000 0.991 167 A HN 0.651 nan 8.150 nan 0.000 0.502 168 K N -0.454 119.993 120.400 0.079 0.000 3.500 168 K HA -0.195 4.125 4.320 -0.000 0.000 0.313 168 K C -0.249 176.392 176.600 0.068 0.000 1.338 168 K CA 1.257 57.577 56.287 0.055 0.000 0.963 168 K CB -1.982 30.530 32.500 0.020 0.000 1.267 168 K HN 0.791 nan 8.250 nan 0.000 0.448 169 W N 2.901 124.162 121.300 -0.065 0.000 2.343 169 W HA 0.037 4.697 4.660 -0.000 0.000 0.337 169 W C 0.059 176.513 176.519 -0.108 0.000 1.320 169 W CA 0.862 58.147 57.345 -0.100 0.000 1.290 169 W CB 0.465 29.846 29.460 -0.131 0.000 1.206 169 W HN -0.066 nan 8.180 nan 0.000 0.565 170 K N 4.993 124.762 120.400 -1.051 0.000 2.426 170 K HA 0.150 4.470 4.320 -0.000 0.000 0.251 170 K C -0.564 174.988 176.600 -1.746 0.000 0.941 170 K CA -1.032 54.612 56.287 -1.071 0.000 0.808 170 K CB 1.928 34.112 32.500 -0.526 0.000 1.265 170 K HN 0.452 nan 8.250 nan 0.000 0.432 171 E N 0.254 119.645 120.200 -1.348 0.000 2.653 171 E HA -0.068 4.282 4.350 -0.000 0.000 0.264 171 E C 0.726 176.989 176.600 -0.562 0.000 0.949 171 E CA 0.952 56.819 56.400 -0.888 0.000 0.953 171 E CB -0.009 29.492 29.700 -0.332 0.000 0.925 171 E HN 0.905 nan 8.360 nan 0.000 0.475 172 G N 2.382 110.984 108.800 -0.329 0.000 2.157 172 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.248 172 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.248 172 G C -0.057 174.735 174.900 -0.180 0.000 0.979 172 G CA 0.228 45.222 45.100 -0.177 0.000 0.650 172 G HN 0.557 nan 8.290 nan 0.000 0.529 173 E N -0.179 119.855 120.200 -0.277 0.000 2.264 173 E HA 0.690 5.040 4.350 -0.000 0.000 0.260 173 E C 0.576 177.232 176.600 0.095 0.000 0.961 173 E CA -0.557 55.751 56.400 -0.154 0.000 0.834 173 E CB 1.505 31.018 29.700 -0.311 0.000 1.230 173 E HN 0.674 nan 8.360 nan 0.000 0.412 174 A N 1.197 124.071 122.820 0.090 0.000 2.540 174 A HA 0.238 4.558 4.320 -0.000 0.000 0.239 174 A C 0.361 178.050 177.584 0.175 0.000 1.061 174 A CA 0.211 52.317 52.037 0.115 0.000 0.758 174 A CB -0.262 18.778 19.000 0.066 0.000 0.991 174 A HN 0.590 nan 8.150 nan 0.000 0.502 175 T N 0.018 114.624 114.554 0.086 0.000 2.905 175 T HA 0.743 5.093 4.350 -0.000 0.000 0.283 175 T C -0.267 174.431 174.700 -0.004 0.000 1.031 175 T CA -0.850 61.234 62.100 -0.027 0.000 1.002 175 T CB 0.845 69.653 68.868 -0.100 0.000 1.200 175 T HN 0.455 nan 8.240 nan 0.000 0.560 176 L N 0.602 121.807 121.223 -0.031 0.000 2.346 176 L HA 0.699 5.039 4.340 -0.000 0.000 0.276 176 L C -0.164 176.707 176.870 0.002 0.000 1.006 176 L CA -1.420 53.417 54.840 -0.006 0.000 0.817 176 L CB 1.925 43.977 42.059 -0.010 0.000 1.272 176 L HN 0.966 nan 8.230 nan 0.000 0.421 177 A N 3.981 126.809 122.820 0.013 0.000 2.540 177 A HA 0.621 4.941 4.320 -0.000 0.000 0.340 177 A C -2.395 175.197 177.584 0.013 0.000 1.424 177 A CA -1.393 50.654 52.037 0.017 0.000 0.940 177 A CB -0.249 18.765 19.000 0.023 0.000 1.149 177 A HN 0.407 nan 8.150 nan 0.000 0.505 178 P HA 0.140 nan 4.420 nan 0.000 0.258 178 P C 0.006 177.312 177.300 0.010 0.000 1.187 178 P CA 0.852 63.958 63.100 0.008 0.000 0.767 178 P CB 0.546 32.251 31.700 0.007 0.000 0.770 179 S N 1.916 117.622 115.700 0.009 0.000 2.625 179 S HA 0.302 4.772 4.470 -0.000 0.000 0.271 179 S C 0.485 175.090 174.600 0.008 0.000 1.161 179 S CA -0.935 57.270 58.200 0.009 0.000 0.820 179 S CB 0.801 64.007 63.200 0.010 0.000 1.137 179 S HN 0.284 nan 8.310 nan 0.000 0.470 180 L N 0.473 121.700 121.223 0.007 0.000 2.131 180 L HA -0.034 4.305 4.340 -0.000 0.000 0.210 180 L C 1.737 178.611 176.870 0.007 0.000 1.092 180 L CA 1.824 56.668 54.840 0.007 0.000 0.759 180 L CB -0.369 41.693 42.059 0.006 0.000 0.903 180 L HN 0.813 nan 8.230 nan 0.000 0.435 181 D N -0.338 120.066 120.400 0.007 0.000 2.149 181 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 181 D C 2.213 178.517 176.300 0.008 0.000 0.972 181 D CA 1.061 55.065 54.000 0.007 0.000 0.835 181 D CB 0.138 40.943 40.800 0.008 0.000 0.966 181 D HN 0.380 nan 8.370 nan 0.000 0.476 182 L N 1.019 122.247 121.223 0.008 0.000 2.376 182 L HA -0.037 4.303 4.340 -0.000 0.000 0.219 182 L C 0.434 177.308 176.870 0.008 0.000 1.133 182 L CA 0.083 54.928 54.840 0.009 0.000 0.816 182 L CB 0.281 42.345 42.059 0.009 0.000 0.933 182 L HN -0.203 nan 8.230 nan 0.000 0.449 183 V N 1.137 121.055 119.914 0.007 0.000 2.452 183 V HA 0.079 4.199 4.120 -0.000 0.000 0.286 183 V C 1.316 177.413 176.094 0.006 0.000 0.995 183 V CA 1.291 63.595 62.300 0.007 0.000 1.116 183 V CB -0.083 31.743 31.823 0.006 0.000 0.954 183 V HN 0.678 nan 8.190 nan 0.000 0.473 184 G N 4.671 113.475 108.800 0.007 0.000 2.258 184 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.233 184 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.233 184 G C 0.944 175.848 174.900 0.007 0.000 1.006 184 G CA 0.358 45.462 45.100 0.006 0.000 0.620 184 G HN 0.609 nan 8.290 nan 0.000 0.511 185 K N 0.059 120.463 120.400 0.007 0.000 2.365 185 K HA 0.340 4.660 4.320 -0.000 0.000 0.197 185 K C 1.432 178.037 176.600 0.008 0.000 1.042 185 K CA 0.316 56.607 56.287 0.007 0.000 0.987 185 K CB 0.249 32.754 32.500 0.008 0.000 0.779 185 K HN 0.492 nan 8.250 nan 0.000 0.484 186 I N 0.000 120.575 120.570 0.008 0.000 2.984 186 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 186 I CA 0.000 61.306 61.300 0.009 0.000 1.566 186 I CB 0.000 38.006 38.000 0.010 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494