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 3dxa_1_E DATA FIRST_RESID 2 DATA SEQUENCE TGVSQNPRHK ITKRGQNVTF RcDPISEHNR XXXXXXXLYW YRQTLGQGPE DATA SEQUENCE FLTYFQNEAQ XXXXLEKSRL LSDRFSAERP XKGSFSTLEI QRTEQGDSAM DATA SEQUENCE YLcASRYRDD SYNEQFFGPG TRLTVLEDLK NVFPPEVAVF EPSEAEISHT DATA SEQUENCE QKATLVcLAT GFYPDHVELS WWVNGKEVHS GVCTDPQPLK EQPALNDSRY DATA SEQUENCE ALSSRLRVSA TFWQNPRNHF RcQVQFYGLS ENDEWTQDRA KPVTQIVSAE DATA SEQUENCE AWGRAD 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.691 174.700 -0.016 0.000 1.109 2 T CA 0.000 62.110 62.100 0.017 0.000 1.349 2 T CB 0.000 68.870 68.868 0.004 0.000 0.612 3 G N 2.658 111.420 108.800 -0.063 0.000 2.853 3 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.234 3 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.234 3 G C 0.653 175.505 174.900 -0.081 0.000 1.198 3 G CA 1.559 46.588 45.100 -0.118 0.000 0.767 3 G HN 0.915 nan 8.290 nan 0.000 0.657 4 V N 1.394 121.288 119.914 -0.033 0.000 2.585 4 V HA 0.417 4.537 4.120 -0.000 0.000 0.296 4 V C 0.562 176.654 176.094 -0.004 0.000 1.035 4 V CA 0.352 62.641 62.300 -0.018 0.000 1.084 4 V CB 1.017 32.851 31.823 0.017 0.000 0.953 4 V HN 0.729 nan 8.190 nan 0.000 0.483 5 S N 4.802 120.497 115.700 -0.009 0.000 2.536 5 S HA 0.791 5.261 4.470 -0.000 0.000 0.298 5 S C -0.952 173.660 174.600 0.019 0.000 1.083 5 S CA -0.950 57.254 58.200 0.007 0.000 0.995 5 S CB 2.259 65.461 63.200 0.002 0.000 1.058 5 S HN 0.692 nan 8.310 nan 0.000 0.488 6 Q N 0.828 120.647 119.800 0.033 0.000 2.451 6 Q HA 0.549 4.888 4.340 -0.000 0.000 0.281 6 Q C -1.453 174.586 176.000 0.064 0.000 1.099 6 Q CA -0.985 54.855 55.803 0.062 0.000 0.806 6 Q CB 2.107 30.883 28.738 0.063 0.000 1.419 6 Q HN 0.683 nan 8.270 nan 0.000 0.427 7 N N 1.735 120.494 118.700 0.099 0.000 2.480 7 N HA 0.439 5.179 4.740 -0.000 0.000 0.289 7 N C -2.775 172.814 175.510 0.132 0.000 1.073 7 N CA -1.133 51.968 53.050 0.085 0.000 0.885 7 N CB 2.479 41.003 38.487 0.061 0.000 1.421 7 N HN 0.323 nan 8.380 nan 0.000 0.503 8 P HA 0.455 nan 4.420 nan 0.000 0.304 8 P C 0.579 177.887 177.300 0.013 0.000 1.310 8 P CA -0.491 62.636 63.100 0.045 0.000 0.796 8 P CB 1.927 33.636 31.700 0.015 0.000 1.297 9 R N -0.974 119.542 120.500 0.027 0.000 2.148 9 R HA -0.024 4.316 4.340 -0.000 0.000 0.227 9 R C 0.904 177.207 176.300 0.005 0.000 1.103 9 R CA 1.272 57.368 56.100 -0.007 0.000 0.983 9 R CB -0.359 29.911 30.300 -0.050 0.000 0.874 9 R HN 0.708 nan 8.270 nan 0.000 0.451 10 H N -1.646 117.364 119.070 -0.100 0.000 3.042 10 H HA 0.570 5.125 4.556 -0.000 0.000 0.346 10 H C -1.696 173.637 175.328 0.008 0.000 1.294 10 H CA -1.081 54.914 56.048 -0.088 0.000 1.141 10 H CB 1.815 31.554 29.762 -0.038 0.000 1.872 10 H HN -0.235 nan 8.280 nan 0.000 0.541 11 K N 1.547 121.847 120.400 -0.166 0.000 2.568 11 K HA 0.624 4.943 4.320 -0.000 0.000 0.273 11 K C -1.944 174.660 176.600 0.007 0.000 0.951 11 K CA -0.519 55.673 56.287 -0.159 0.000 0.854 11 K CB 1.740 34.268 32.500 0.046 0.000 1.424 11 K HN 0.700 nan 8.250 nan 0.000 0.427 12 I N 2.384 122.960 120.570 0.010 0.000 2.607 12 I HA 0.533 4.703 4.170 -0.000 0.000 0.290 12 I C -0.856 175.297 176.117 0.061 0.000 1.129 12 I CA -0.814 60.527 61.300 0.069 0.000 1.042 12 I CB 2.439 40.499 38.000 0.099 0.000 1.242 12 I HN 0.810 nan 8.210 nan 0.000 0.421 13 T N 0.802 115.400 114.554 0.073 0.000 2.843 13 T HA 0.451 4.800 4.350 -0.000 0.000 0.302 13 T C -0.461 174.280 174.700 0.069 0.000 1.232 13 T CA -1.043 61.092 62.100 0.059 0.000 1.009 13 T CB 2.501 71.389 68.868 0.032 0.000 1.254 13 T HN 0.516 nan 8.240 nan 0.000 0.504 14 K N -0.356 120.078 120.400 0.057 0.000 2.462 14 K HA 0.302 4.622 4.320 -0.000 0.000 0.257 14 K C 1.307 177.932 176.600 0.042 0.000 1.062 14 K CA -0.690 55.629 56.287 0.054 0.000 0.923 14 K CB 0.326 32.850 32.500 0.041 0.000 1.210 14 K HN 0.427 nan 8.250 nan 0.000 0.502 15 R N -0.074 120.447 120.500 0.033 0.000 2.027 15 R HA -0.001 4.339 4.340 -0.000 0.000 0.191 15 R C 1.219 177.522 176.300 0.004 0.000 1.221 15 R CA 1.189 57.304 56.100 0.024 0.000 1.133 15 R CB -1.456 28.858 30.300 0.023 0.000 0.770 15 R HN 0.784 nan 8.270 nan 0.000 0.515 16 G N 3.476 112.273 108.800 -0.005 0.000 2.909 16 G HA2 0.002 3.962 3.960 -0.000 0.000 0.269 16 G HA3 0.002 3.962 3.960 -0.000 0.000 0.269 16 G C -0.115 174.768 174.900 -0.028 0.000 0.726 16 G CA 0.103 45.191 45.100 -0.021 0.000 2.082 16 G HN 0.113 nan 8.290 nan 0.000 0.588 17 Q N 0.259 120.039 119.800 -0.033 0.000 2.433 17 Q HA 0.293 4.632 4.340 -0.000 0.000 0.279 17 Q C -0.358 175.601 176.000 -0.068 0.000 1.105 17 Q CA -0.779 55.000 55.803 -0.040 0.000 0.815 17 Q CB 1.956 30.680 28.738 -0.023 0.000 1.403 17 Q HN 0.338 nan 8.270 nan 0.000 0.435 18 N N 0.052 118.705 118.700 -0.077 0.000 2.495 18 N HA 0.570 5.310 4.740 -0.000 0.000 0.280 18 N C -0.974 174.454 175.510 -0.137 0.000 1.168 18 N CA -0.228 52.755 53.050 -0.112 0.000 0.978 18 N CB 2.004 40.430 38.487 -0.102 0.000 1.191 18 N HN 0.278 nan 8.380 nan 0.000 0.497 19 V N 0.422 120.208 119.914 -0.213 0.000 2.966 19 V HA 0.326 4.445 4.120 -0.000 0.000 0.288 19 V C -1.522 174.279 176.094 -0.489 0.000 1.380 19 V CA -0.399 61.728 62.300 -0.288 0.000 0.966 19 V CB 1.961 33.620 31.823 -0.274 0.000 1.115 19 V HN 0.709 nan 8.190 nan 0.000 0.436 20 T N 7.295 121.585 114.554 -0.439 0.000 2.848 20 T HA 0.755 5.105 4.350 -0.000 0.000 0.285 20 T C -0.880 173.605 174.700 -0.358 0.000 0.995 20 T CA -0.135 61.688 62.100 -0.461 0.000 0.970 20 T CB 1.145 69.880 68.868 -0.221 0.000 0.976 20 T HN 0.474 nan 8.240 nan 0.000 0.441 21 F N 1.502 121.390 119.950 -0.103 0.000 2.461 21 F HA 0.825 5.352 4.527 -0.000 0.000 0.337 21 F C 0.728 176.567 175.800 0.065 0.000 1.079 21 F CA -1.690 56.297 58.000 -0.022 0.000 1.032 21 F CB 0.884 39.876 39.000 -0.015 0.000 1.327 21 F HN 0.363 nan 8.300 nan 0.000 0.491 22 R N -0.553 120.195 120.500 0.415 0.000 2.680 22 R HA 0.687 5.026 4.340 -0.000 0.000 0.269 22 R C -2.265 174.262 176.300 0.379 0.000 1.026 22 R CA -0.437 55.877 56.100 0.358 0.000 0.889 22 R CB 1.811 32.213 30.300 0.171 0.000 1.241 22 R HN 0.848 nan 8.270 nan 0.000 0.463 23 c N 2.831 121.631 118.600 0.334 0.000 2.505 23 c HA 0.502 5.072 4.570 -0.000 0.000 0.342 23 c C -1.532 172.627 174.090 0.115 0.000 1.121 23 c CA -0.571 55.837 56.329 0.131 0.000 1.306 23 c CB 0.849 43.290 42.510 -0.116 0.000 1.897 23 c HN 0.772 nan 8.230 nan 0.000 0.446 24 D N 8.153 128.596 120.400 0.071 0.000 2.454 24 D HA 0.311 4.951 4.640 -0.000 0.000 0.225 24 D C -2.162 174.142 176.300 0.006 0.000 1.081 24 D CA -0.569 53.471 54.000 0.067 0.000 0.864 24 D CB 1.979 42.806 40.800 0.047 0.000 1.040 24 D HN 0.471 nan 8.370 nan 0.000 0.517 25 P HA 0.288 nan 4.420 nan 0.000 0.284 25 P C 0.049 177.268 177.300 -0.135 0.000 1.292 25 P CA -0.709 62.355 63.100 -0.060 0.000 0.800 25 P CB 1.273 32.972 31.700 -0.003 0.000 1.188 26 I N 0.030 120.394 120.570 -0.342 0.000 2.668 26 I HA -0.008 4.162 4.170 -0.000 0.000 0.285 26 I C 1.531 177.496 176.117 -0.253 0.000 1.168 26 I CA 0.654 61.706 61.300 -0.414 0.000 1.424 26 I CB -0.695 36.832 38.000 -0.789 0.000 1.377 26 I HN 0.254 nan 8.210 nan 0.000 0.560 27 S N 5.380 121.016 115.700 -0.106 0.000 2.559 27 S HA -0.010 4.460 4.470 -0.000 0.000 0.282 27 S C 0.732 175.341 174.600 0.016 0.000 1.336 27 S CA 0.159 58.342 58.200 -0.027 0.000 1.037 27 S CB 0.001 63.195 63.200 -0.010 0.000 0.853 27 S HN 0.797 nan 8.310 nan 0.000 0.523 28 E N 0.123 120.345 120.200 0.037 0.000 2.868 28 E HA -0.217 4.133 4.350 -0.000 0.000 0.278 28 E C -0.507 176.165 176.600 0.119 0.000 1.009 28 E CA 0.681 57.102 56.400 0.036 0.000 0.856 28 E CB -2.200 27.538 29.700 0.064 0.000 1.428 28 E HN 0.761 nan 8.360 nan 0.000 0.423 29 H N -0.144 118.903 119.070 -0.038 0.000 2.476 29 H HA 0.191 4.747 4.556 -0.001 0.000 0.328 29 H C 1.154 176.463 175.328 -0.031 0.000 1.073 29 H CA -0.791 55.249 56.048 -0.013 0.000 1.229 29 H CB 1.365 31.161 29.762 0.056 0.000 1.432 29 H HN -0.013 nan 8.280 nan 0.000 0.477 30 N N 2.861 121.561 118.700 0.002 0.000 2.148 30 N HA -0.059 4.680 4.740 -0.000 0.000 0.186 30 N C 0.206 175.746 175.510 0.049 0.000 1.031 30 N CA 1.208 54.254 53.050 -0.005 0.000 0.848 30 N CB 0.494 38.957 38.487 -0.040 0.000 1.005 30 N HN 0.554 nan 8.380 nan 0.000 0.427 40 Y N 2.278 122.550 120.300 -0.048 0.000 2.468 40 Y HA 0.581 5.130 4.550 -0.000 0.000 0.342 40 Y C -0.999 174.692 175.900 -0.350 0.000 1.021 40 Y CA -0.248 57.794 58.100 -0.096 0.000 1.079 40 Y CB 2.013 40.438 38.460 -0.058 0.000 1.226 40 Y HN 0.503 nan 8.280 nan 0.000 0.460 41 W N 2.073 123.252 121.300 -0.202 0.000 2.632 41 W HA 0.614 5.274 4.660 0.000 0.000 0.328 41 W C -1.471 174.760 176.519 -0.480 0.000 1.044 41 W CA -0.690 56.552 57.345 -0.172 0.000 1.225 41 W CB 1.193 30.599 29.460 -0.090 0.000 1.396 41 W HN 0.364 nan 8.180 nan 0.000 0.499 42 Y N 1.555 122.020 120.300 0.275 0.000 2.576 42 Y HA 0.578 5.128 4.550 0.000 0.000 0.346 42 Y C 0.128 176.088 175.900 0.099 0.000 1.018 42 Y CA -1.683 56.513 58.100 0.159 0.000 1.050 42 Y CB 1.978 40.564 38.460 0.210 0.000 1.280 42 Y HN 0.332 nan 8.280 nan 0.000 0.474 43 R N 1.381 121.945 120.500 0.106 0.000 2.711 43 R HA 0.680 5.020 4.340 -0.000 0.000 0.284 43 R C -1.580 174.663 176.300 -0.095 0.000 0.968 43 R CA -1.009 54.966 56.100 -0.208 0.000 0.924 43 R CB 2.320 32.370 30.300 -0.417 0.000 1.162 43 R HN 0.792 nan 8.270 nan 0.000 0.465 44 Q N 2.161 121.861 119.800 -0.167 0.000 2.350 44 Q HA 0.211 4.550 4.340 -0.000 0.000 0.255 44 Q C -1.282 174.660 176.000 -0.095 0.000 0.951 44 Q CA -0.557 55.193 55.803 -0.089 0.000 0.751 44 Q CB 2.145 30.840 28.738 -0.071 0.000 1.296 44 Q HN 0.868 nan 8.270 nan 0.000 0.453 45 T N 0.516 115.037 114.554 -0.055 0.000 2.910 45 T HA 0.364 4.714 4.350 -0.000 0.000 0.293 45 T C 0.210 174.903 174.700 -0.011 0.000 1.015 45 T CA -0.775 61.312 62.100 -0.023 0.000 1.094 45 T CB 0.625 69.497 68.868 0.007 0.000 0.968 45 T HN 0.364 nan 8.240 nan 0.000 0.521 46 L N 3.191 124.417 121.223 0.005 0.000 2.500 46 L HA 0.450 4.790 4.340 -0.000 0.000 0.272 46 L C 1.418 178.301 176.870 0.022 0.000 1.149 46 L CA 1.465 56.313 54.840 0.013 0.000 0.897 46 L CB -0.120 41.959 42.059 0.032 0.000 1.178 46 L HN 1.191 nan 8.230 nan 0.000 0.473 47 G N 1.641 110.448 108.800 0.011 0.000 2.699 47 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.198 47 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.198 47 G C 0.323 175.225 174.900 0.004 0.000 1.033 47 G CA -0.569 44.539 45.100 0.013 0.000 0.728 47 G HN 0.433 nan 8.290 nan 0.000 0.484 48 Q N 0.905 120.705 119.800 0.001 0.000 2.207 48 Q HA 0.632 4.972 4.340 -0.000 0.000 0.237 48 Q C 0.764 176.753 176.000 -0.018 0.000 0.998 48 Q CA 0.029 55.831 55.803 -0.002 0.000 0.951 48 Q CB 0.447 29.191 28.738 0.011 0.000 1.213 48 Q HN 0.534 nan 8.270 nan 0.000 0.499 49 G N 0.565 109.354 108.800 -0.018 0.000 2.616 49 G HA2 0.430 4.390 3.960 -0.000 0.000 0.268 49 G HA3 0.430 4.390 3.960 -0.000 0.000 0.268 49 G C -2.347 172.540 174.900 -0.022 0.000 1.213 49 G CA -0.998 44.078 45.100 -0.040 0.000 0.926 49 G HN 0.308 nan 8.290 nan 0.000 0.523 50 P HA 0.163 nan 4.420 nan 0.000 0.267 50 P C -0.424 176.975 177.300 0.166 0.000 1.205 50 P CA 0.235 63.347 63.100 0.019 0.000 0.765 50 P CB 0.766 32.393 31.700 -0.122 0.000 0.828 51 E N 1.811 122.136 120.200 0.208 0.000 2.231 51 E HA 0.326 4.676 4.350 -0.000 0.000 0.277 51 E C -0.567 176.268 176.600 0.391 0.000 0.999 51 E CA -0.735 55.817 56.400 0.252 0.000 0.827 51 E CB 0.667 30.453 29.700 0.143 0.000 1.101 51 E HN 0.345 nan 8.360 nan 0.000 0.393 52 F N 2.826 122.911 119.950 0.225 0.000 2.443 52 F HA 0.167 4.693 4.527 -0.001 0.000 0.353 52 F C -0.110 175.691 175.800 0.002 0.000 1.101 52 F CA 0.136 58.175 58.000 0.064 0.000 1.226 52 F CB 0.375 39.417 39.000 0.069 0.000 1.140 52 F HN 0.417 nan 8.300 nan 0.000 0.557 53 L N 2.310 123.022 121.223 -0.851 0.000 2.738 53 L HA 0.299 4.639 4.340 -0.000 0.000 0.178 53 L C 0.572 176.957 176.870 -0.809 0.000 1.281 53 L CA 0.278 54.783 54.840 -0.558 0.000 0.864 53 L CB 0.043 41.933 42.059 -0.282 0.000 1.224 53 L HN 0.626 nan 8.230 nan 0.000 0.520 54 T N -2.018 112.045 114.554 -0.818 0.000 2.838 54 T HA 0.447 4.797 4.350 -0.000 0.000 0.292 54 T C -2.163 172.395 174.700 -0.237 0.000 1.113 54 T CA -0.398 61.458 62.100 -0.408 0.000 1.008 54 T CB 1.644 70.433 68.868 -0.132 0.000 1.259 54 T HN 0.151 nan 8.240 nan 0.000 0.520 55 Y N 1.377 121.578 120.300 -0.166 0.000 2.401 55 Y HA 0.637 5.187 4.550 -0.000 0.000 0.330 55 Y C -2.270 173.422 175.900 -0.347 0.000 1.071 55 Y CA -1.191 56.787 58.100 -0.203 0.000 1.049 55 Y CB 1.078 39.562 38.460 0.040 0.000 1.239 55 Y HN 0.593 nan 8.280 nan 0.000 0.437 56 F N 4.364 124.122 119.950 -0.320 0.000 2.480 56 F HA 0.466 4.993 4.527 -0.000 0.000 0.329 56 F C -0.268 175.259 175.800 -0.455 0.000 1.091 56 F CA -0.643 57.130 58.000 -0.378 0.000 0.972 56 F CB 2.218 41.128 39.000 -0.150 0.000 1.150 56 F HN 0.522 nan 8.300 nan 0.000 0.467 57 Q N 2.752 122.408 119.800 -0.240 0.000 2.333 57 Q HA 0.410 4.750 4.340 -0.000 0.000 0.267 57 Q C 0.097 176.081 176.000 -0.027 0.000 1.012 57 Q CA -0.303 55.437 55.803 -0.105 0.000 0.824 57 Q CB 1.215 29.868 28.738 -0.141 0.000 1.290 57 Q HN 0.850 nan 8.270 nan 0.000 0.449 58 N N 1.696 120.391 118.700 -0.009 0.000 1.613 58 N HA -0.388 4.352 4.740 -0.000 0.000 0.146 58 N C -0.383 175.116 175.510 -0.018 0.000 0.527 58 N CA 2.375 55.412 53.050 -0.022 0.000 1.174 58 N CB -0.576 37.894 38.487 -0.029 0.000 1.340 58 N HN 0.807 nan 8.380 nan 0.000 0.437 59 E N -0.012 120.183 120.200 -0.008 0.000 2.603 59 E HA 0.651 5.001 4.350 -0.000 0.000 0.211 59 E C -0.725 175.940 176.600 0.109 0.000 0.995 59 E CA 0.173 56.571 56.400 -0.004 0.000 0.990 59 E CB 0.858 30.525 29.700 -0.054 0.000 1.036 59 E HN 0.578 nan 8.360 nan 0.000 0.475 60 A N 0.724 123.616 122.820 0.121 0.000 2.342 60 A HA 0.563 4.883 4.320 -0.000 0.000 0.323 60 A C -0.463 177.076 177.584 -0.075 0.000 1.125 60 A CA -0.699 51.364 52.037 0.044 0.000 0.785 60 A CB 1.274 20.246 19.000 -0.045 0.000 1.221 60 A HN 0.155 nan 8.150 nan 0.000 0.463 67 E N 1.242 121.359 120.200 -0.137 0.000 2.312 67 E HA 0.653 5.003 4.350 -0.000 0.000 0.267 67 E C -1.442 175.246 176.600 0.147 0.000 0.894 67 E CA -0.645 55.793 56.400 0.064 0.000 0.773 67 E CB 1.997 31.816 29.700 0.197 0.000 1.241 67 E HN 0.175 nan 8.360 nan 0.000 0.432 68 K N 0.965 121.471 120.400 0.178 0.000 2.575 68 K HA 0.309 4.629 4.320 -0.000 0.000 0.255 68 K C -1.011 175.722 176.600 0.222 0.000 0.953 68 K CA -0.842 55.584 56.287 0.231 0.000 0.840 68 K CB 1.409 33.941 32.500 0.054 0.000 1.303 68 K HN 0.500 nan 8.250 nan 0.000 0.438 69 S N 1.740 117.633 115.700 0.322 0.000 2.645 69 S HA 0.257 4.727 4.470 -0.000 0.000 0.266 69 S C 0.649 175.340 174.600 0.151 0.000 1.258 69 S CA -0.705 57.634 58.200 0.232 0.000 0.990 69 S CB 1.168 64.562 63.200 0.324 0.000 0.967 69 S HN 0.673 nan 8.310 nan 0.000 0.556 70 R N -0.247 120.326 120.500 0.122 0.000 2.339 70 R HA 0.183 4.523 4.340 -0.000 0.000 0.199 70 R C 1.663 178.035 176.300 0.120 0.000 1.018 70 R CA 0.197 56.358 56.100 0.103 0.000 1.036 70 R CB -0.837 29.511 30.300 0.080 0.000 0.899 70 R HN 0.567 nan 8.270 nan 0.000 0.473 71 L N 0.313 121.616 121.223 0.134 0.000 2.141 71 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 71 L C 0.315 177.300 176.870 0.191 0.000 1.094 71 L CA 1.355 56.282 54.840 0.144 0.000 0.763 71 L CB -0.188 41.941 42.059 0.117 0.000 0.908 71 L HN 0.143 nan 8.230 nan 0.000 0.437 72 L N 0.992 122.313 121.223 0.162 0.000 2.623 72 L HA 0.022 4.362 4.340 -0.000 0.000 0.281 72 L C 0.963 177.997 176.870 0.272 0.000 1.150 72 L CA -0.090 54.896 54.840 0.243 0.000 0.965 72 L CB -0.354 41.781 42.059 0.127 0.000 1.303 72 L HN 0.183 nan 8.230 nan 0.000 0.467 73 S N 1.436 117.365 115.700 0.381 0.000 2.572 73 S HA -0.059 4.411 4.470 -0.000 0.000 0.267 73 S C 1.068 175.712 174.600 0.073 0.000 1.361 73 S CA -0.528 57.754 58.200 0.138 0.000 1.009 73 S CB 0.707 63.889 63.200 -0.031 0.000 0.888 73 S HN 0.627 nan 8.310 nan 0.000 0.553 74 D N 1.703 122.103 120.400 0.001 0.000 2.182 74 D HA -0.062 4.578 4.640 -0.000 0.000 0.201 74 D C 2.080 178.338 176.300 -0.069 0.000 0.986 74 D CA 1.236 55.225 54.000 -0.017 0.000 0.847 74 D CB -0.090 40.694 40.800 -0.026 0.000 0.942 74 D HN 0.469 nan 8.370 nan 0.000 0.467 75 R N -0.547 119.848 120.500 -0.174 0.000 2.105 75 R HA -0.067 4.273 4.340 -0.000 0.000 0.239 75 R C 0.295 176.423 176.300 -0.286 0.000 1.135 75 R CA 0.488 56.419 56.100 -0.282 0.000 0.967 75 R CB -0.234 29.812 30.300 -0.424 0.000 0.861 75 R HN 0.129 nan 8.270 nan 0.000 0.442 76 F N 0.451 120.365 119.950 -0.059 0.000 2.429 76 F HA 0.126 4.653 4.527 -0.000 0.000 0.348 76 F C 0.618 176.363 175.800 -0.092 0.000 1.109 76 F CA -0.475 57.470 58.000 -0.092 0.000 1.232 76 F CB 1.157 40.119 39.000 -0.063 0.000 1.157 76 F HN -0.115 nan 8.300 nan 0.000 0.564 77 S N 1.561 117.309 115.700 0.079 0.000 2.706 77 S HA 0.792 5.261 4.470 -0.000 0.000 0.270 77 S C -0.854 173.725 174.600 -0.035 0.000 1.163 77 S CA -0.909 57.301 58.200 0.016 0.000 1.042 77 S CB 0.790 63.987 63.200 -0.004 0.000 1.079 77 S HN 0.896 nan 8.310 nan 0.000 0.474 78 A N 2.283 125.096 122.820 -0.012 0.000 2.302 78 A HA 0.838 5.158 4.320 -0.000 0.000 0.285 78 A C 0.188 177.898 177.584 0.212 0.000 1.105 78 A CA -0.432 51.625 52.037 0.034 0.000 0.816 78 A CB 0.741 19.834 19.000 0.156 0.000 1.067 78 A HN 0.952 nan 8.150 nan 0.000 0.489 79 E N -0.072 120.205 120.200 0.129 0.000 2.363 79 E HA 0.504 4.853 4.350 -0.000 0.000 0.281 79 E C -1.301 175.148 176.600 -0.252 0.000 0.953 79 E CA -0.554 55.881 56.400 0.058 0.000 0.778 79 E CB 1.498 31.217 29.700 0.031 0.000 1.220 79 E HN 0.627 nan 8.360 nan 0.000 0.431 80 R N 4.779 125.046 120.500 -0.389 0.000 2.850 80 R HA 0.316 4.656 4.340 -0.000 0.000 0.266 80 R C -2.671 173.399 176.300 -0.383 0.000 1.782 80 R CA -1.565 54.185 56.100 -0.582 0.000 1.310 80 R CB 1.137 30.807 30.300 -1.050 0.000 1.337 80 R HN 0.318 nan 8.270 nan 0.000 0.546 84 G N 2.325 110.955 108.800 -0.284 0.000 2.198 84 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.257 84 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.257 84 G C 0.378 175.159 174.900 -0.197 0.000 1.042 84 G CA 0.987 45.960 45.100 -0.212 0.000 0.791 84 G HN 0.475 nan 8.290 nan 0.000 0.502 85 S N -0.836 114.686 115.700 -0.297 0.000 3.600 85 S HA 0.681 5.151 4.470 -0.000 0.000 0.179 85 S C 0.828 175.348 174.600 -0.133 0.000 0.816 85 S CA 0.473 58.577 58.200 -0.160 0.000 0.916 85 S CB 0.143 63.305 63.200 -0.063 0.000 1.164 85 S HN 1.385 nan 8.310 nan 0.000 0.709 86 F N 2.107 122.025 119.950 -0.053 0.000 2.370 86 F HA 0.859 5.385 4.527 -0.000 0.000 0.324 86 F C 0.071 175.836 175.800 -0.058 0.000 1.116 86 F CA -0.769 57.208 58.000 -0.037 0.000 1.123 86 F CB 1.015 40.008 39.000 -0.012 0.000 1.238 86 F HN 0.333 nan 8.300 nan 0.000 0.536 87 S N 0.142 115.982 115.700 0.233 0.000 2.538 87 S HA 0.620 5.089 4.470 -0.000 0.000 0.288 87 S C -0.903 173.940 174.600 0.405 0.000 1.108 87 S CA -0.554 57.755 58.200 0.181 0.000 0.971 87 S CB 1.172 64.470 63.200 0.163 0.000 1.041 87 S HN 1.036 nan 8.310 nan 0.000 0.483 88 T N 2.470 117.160 114.554 0.227 0.000 2.771 88 T HA 0.653 5.003 4.350 -0.000 0.000 0.281 88 T C -0.782 173.860 174.700 -0.098 0.000 0.982 88 T CA -0.746 61.427 62.100 0.122 0.000 0.978 88 T CB 1.138 70.060 68.868 0.091 0.000 0.930 88 T HN 0.395 nan 8.240 nan 0.000 0.447 89 L N 2.516 123.560 121.223 -0.299 0.000 2.298 89 L HA 0.581 4.920 4.340 -0.000 0.000 0.284 89 L C -0.233 176.380 176.870 -0.429 0.000 1.013 89 L CA -0.542 53.965 54.840 -0.554 0.000 0.824 89 L CB 1.044 42.402 42.059 -1.168 0.000 1.221 89 L HN 0.919 nan 8.230 nan 0.000 0.418 90 E N 5.422 125.443 120.200 -0.298 0.000 2.171 90 E HA 0.505 4.854 4.350 -0.000 0.000 0.271 90 E C -1.366 175.120 176.600 -0.190 0.000 0.916 90 E CA -0.665 55.567 56.400 -0.280 0.000 0.774 90 E CB 1.399 30.992 29.700 -0.179 0.000 1.128 90 E HN 0.672 nan 8.360 nan 0.000 0.403 91 I N 4.049 124.468 120.570 -0.251 0.000 2.378 91 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 91 I C 0.752 176.742 176.117 -0.212 0.000 0.992 91 I CA -0.541 60.643 61.300 -0.194 0.000 1.154 91 I CB 1.853 39.756 38.000 -0.161 0.000 1.315 91 I HN 0.614 nan 8.210 nan 0.000 0.448 92 Q N 4.523 124.192 119.800 -0.219 0.000 2.042 92 Q HA 0.171 4.510 4.340 -0.000 0.000 0.194 92 Q C 0.460 176.375 176.000 -0.142 0.000 0.978 92 Q CA 1.455 57.160 55.803 -0.163 0.000 0.828 92 Q CB 0.396 29.047 28.738 -0.146 0.000 0.901 92 Q HN 0.461 nan 8.270 nan 0.000 0.461 93 R N 1.186 121.594 120.500 -0.153 0.000 2.335 93 R HA 0.286 4.625 4.340 -0.000 0.000 0.302 93 R C -1.086 175.147 176.300 -0.110 0.000 1.147 93 R CA -0.072 55.962 56.100 -0.111 0.000 1.111 93 R CB 1.037 31.283 30.300 -0.090 0.000 1.122 93 R HN 0.293 nan 8.270 nan 0.000 0.557 94 T N 0.082 114.587 114.554 -0.082 0.000 2.902 94 T HA 0.089 4.439 4.350 -0.000 0.000 0.301 94 T C 0.259 174.951 174.700 -0.013 0.000 1.012 94 T CA -0.246 61.826 62.100 -0.048 0.000 1.151 94 T CB 1.136 69.995 68.868 -0.014 0.000 0.946 94 T HN 0.410 nan 8.240 nan 0.000 0.542 95 E N 1.477 121.684 120.200 0.012 0.000 2.281 95 E HA 0.194 4.544 4.350 -0.000 0.000 0.262 95 E C 0.981 177.631 176.600 0.083 0.000 0.933 95 E CA -0.952 55.470 56.400 0.038 0.000 0.809 95 E CB 1.455 31.171 29.700 0.026 0.000 1.242 95 E HN 0.647 nan 8.360 nan 0.000 0.418 96 Q N 0.444 120.295 119.800 0.085 0.000 2.224 96 Q HA -0.084 4.256 4.340 -0.000 0.000 0.203 96 Q C 1.698 177.772 176.000 0.124 0.000 0.970 96 Q CA 1.251 57.119 55.803 0.108 0.000 0.865 96 Q CB -0.063 28.734 28.738 0.100 0.000 0.922 96 Q HN 0.750 nan 8.270 nan 0.000 0.445 97 G N 0.901 109.771 108.800 0.118 0.000 2.650 97 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.214 97 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.214 97 G C 0.727 175.740 174.900 0.188 0.000 1.136 97 G CA 0.292 45.472 45.100 0.133 0.000 0.789 97 G HN 0.211 nan 8.290 nan 0.000 0.536 98 D N 0.819 121.356 120.400 0.228 0.000 2.317 98 D HA 0.011 4.651 4.640 -0.000 0.000 0.211 98 D C 1.256 177.773 176.300 0.363 0.000 0.966 98 D CA 0.241 54.463 54.000 0.371 0.000 0.876 98 D CB -0.053 40.969 40.800 0.371 0.000 0.927 98 D HN 0.087 nan 8.370 nan 0.000 0.519 99 S N 0.752 116.598 115.700 0.243 0.000 2.670 99 S HA 0.370 4.839 4.470 -0.000 0.000 0.308 99 S C 0.358 175.038 174.600 0.132 0.000 1.232 99 S CA -0.019 58.301 58.200 0.200 0.000 1.126 99 S CB 0.338 63.628 63.200 0.151 0.000 0.897 99 S HN 0.376 nan 8.310 nan 0.000 0.508 100 A N 3.220 126.104 122.820 0.106 0.000 2.456 100 A HA 0.655 4.974 4.320 -0.000 0.000 0.294 100 A C -1.138 176.364 177.584 -0.137 0.000 1.057 100 A CA -0.946 51.044 52.037 -0.078 0.000 0.623 100 A CB 0.570 19.431 19.000 -0.230 0.000 1.338 100 A HN 0.608 nan 8.150 nan 0.000 0.464 101 M N 0.926 120.406 119.600 -0.200 0.000 2.146 101 M HA 0.598 5.078 4.480 -0.000 0.000 0.357 101 M C -1.831 174.315 176.300 -0.255 0.000 1.261 101 M CA 0.019 55.223 55.300 -0.160 0.000 1.106 101 M CB -0.306 32.226 32.600 -0.114 0.000 1.612 101 M HN 0.429 nan 8.290 nan 0.000 0.470 102 Y N 6.341 126.600 120.300 -0.069 0.000 2.700 102 Y HA 0.434 4.984 4.550 -0.001 0.000 0.333 102 Y C -0.555 175.426 175.900 0.134 0.000 1.036 102 Y CA -0.350 57.767 58.100 0.029 0.000 1.287 102 Y CB 0.206 38.605 38.460 -0.102 0.000 1.132 102 Y HN 0.589 nan 8.280 nan 0.000 0.510 103 L N 2.486 123.878 121.223 0.282 0.000 2.439 103 L HA 0.450 4.790 4.340 -0.000 0.000 0.261 103 L C -0.111 176.921 176.870 0.270 0.000 1.153 103 L CA -0.606 54.406 54.840 0.286 0.000 0.808 103 L CB 0.996 43.258 42.059 0.338 0.000 1.126 103 L HN 0.604 nan 8.230 nan 0.000 0.460 104 c N 2.457 121.079 118.600 0.037 0.000 2.599 104 c HA 0.830 5.400 4.570 -0.000 0.000 0.354 104 c C -0.106 173.823 174.090 -0.269 0.000 1.092 104 c CA -0.435 55.672 56.329 -0.370 0.000 1.280 104 c CB 0.053 42.006 42.510 -0.929 0.000 1.829 104 c HN 0.895 nan 8.230 nan 0.000 0.454 105 A N 4.422 127.040 122.820 -0.336 0.000 2.350 105 A HA 1.014 5.334 4.320 -0.000 0.000 0.318 105 A C -0.097 177.434 177.584 -0.088 0.000 1.132 105 A CA 0.057 51.828 52.037 -0.443 0.000 0.811 105 A CB 1.603 19.774 19.000 -1.381 0.000 1.313 105 A HN 1.900 nan 8.150 nan 0.000 0.454 106 S N -0.178 115.556 115.700 0.057 0.000 2.651 106 S HA 0.847 5.316 4.470 -0.000 0.000 0.279 106 S C -0.802 173.946 174.600 0.247 0.000 1.148 106 S CA -0.913 57.445 58.200 0.264 0.000 0.837 106 S CB 1.584 65.036 63.200 0.420 0.000 1.138 106 S HN 0.772 nan 8.310 nan 0.000 0.478 107 R N -0.070 120.501 120.500 0.118 0.000 2.750 107 R HA 0.433 4.773 4.340 -0.000 0.000 0.281 107 R C -1.248 174.760 176.300 -0.485 0.000 0.972 107 R CA -0.792 55.257 56.100 -0.085 0.000 0.912 107 R CB 1.748 32.078 30.300 0.049 0.000 1.187 107 R HN 0.764 nan 8.270 nan 0.000 0.464 108 Y N 1.945 121.882 120.300 -0.604 0.000 2.459 108 Y HA -0.042 4.508 4.550 -0.000 0.000 0.349 108 Y C 0.818 176.626 175.900 -0.155 0.000 1.266 108 Y CA 0.126 57.964 58.100 -0.437 0.000 1.483 108 Y CB 0.677 39.047 38.460 -0.148 0.000 1.362 108 Y HN 0.507 nan 8.280 nan 0.000 0.628 109 R N 2.115 122.036 120.500 -0.965 0.000 4.306 109 R HA 0.233 4.573 4.340 -0.000 0.000 0.266 109 R C -1.113 174.918 176.300 -0.448 0.000 1.624 109 R CA -0.112 55.641 56.100 -0.578 0.000 1.487 109 R CB 0.001 30.027 30.300 -0.456 0.000 1.441 109 R HN 0.661 nan 8.270 nan 0.000 0.750 110 D N 0.229 120.567 120.400 -0.103 0.000 3.018 110 D HA 0.002 4.642 4.640 -0.000 0.000 0.198 110 D C 0.336 176.665 176.300 0.048 0.000 1.474 110 D CA 0.354 54.391 54.000 0.061 0.000 1.429 110 D CB 0.250 41.190 40.800 0.234 0.000 1.289 110 D HN 0.171 nan 8.370 nan 0.000 0.310 111 D N 0.396 120.823 120.400 0.045 0.000 2.320 111 D HA -0.016 4.623 4.640 -0.000 0.000 0.228 111 D C 1.993 178.296 176.300 0.005 0.000 0.978 111 D CA 1.556 55.608 54.000 0.087 0.000 0.905 111 D CB -0.187 40.581 40.800 -0.055 0.000 1.051 111 D HN 0.158 nan 8.370 nan 0.000 0.471 112 S N 0.111 115.761 115.700 -0.084 0.000 2.288 112 S HA -0.015 4.455 4.470 -0.000 0.000 0.198 112 S C 1.023 175.579 174.600 -0.074 0.000 1.021 112 S CA -0.083 58.101 58.200 -0.027 0.000 0.973 112 S CB -1.242 62.004 63.200 0.076 0.000 0.946 112 S HN 0.314 nan 8.310 nan 0.000 0.470 113 Y N 2.136 122.448 120.300 0.020 0.000 2.554 113 Y HA 0.324 4.874 4.550 -0.001 0.000 0.353 113 Y C 0.600 176.484 175.900 -0.027 0.000 1.269 113 Y CA -0.767 57.329 58.100 -0.006 0.000 1.494 113 Y CB -0.367 38.081 38.460 -0.020 0.000 1.365 113 Y HN 0.275 nan 8.280 nan 0.000 0.664 114 N N 1.774 120.560 118.700 0.142 0.000 2.819 114 N HA -0.035 4.705 4.740 -0.000 0.000 0.284 114 N C -1.135 174.354 175.510 -0.034 0.000 1.196 114 N CA 0.096 53.151 53.050 0.008 0.000 1.114 114 N CB -0.726 37.753 38.487 -0.013 0.000 1.437 114 N HN 0.763 nan 8.380 nan 0.000 0.518 115 E N 1.946 122.062 120.200 -0.140 0.000 2.028 115 E HA 0.107 4.457 4.350 -0.000 0.000 0.266 115 E C -0.690 175.598 176.600 -0.521 0.000 0.962 115 E CA -0.485 55.736 56.400 -0.298 0.000 0.784 115 E CB 0.415 29.887 29.700 -0.379 0.000 1.114 115 E HN 0.434 nan 8.360 nan 0.000 0.414 116 Q N 3.228 122.778 119.800 -0.416 0.000 2.279 116 Q HA 0.229 4.568 4.340 -0.000 0.000 0.256 116 Q C -0.859 174.907 176.000 -0.390 0.000 0.937 116 Q CA -0.172 55.394 55.803 -0.395 0.000 0.933 116 Q CB 1.003 29.501 28.738 -0.400 0.000 1.189 116 Q HN 0.425 nan 8.270 nan 0.000 0.417 117 F N 2.618 122.543 119.950 -0.041 0.000 2.361 117 F HA 0.355 4.882 4.527 -0.001 0.000 0.364 117 F C -0.232 175.561 175.800 -0.012 0.000 1.117 117 F CA -0.615 57.430 58.000 0.076 0.000 1.071 117 F CB 0.460 39.547 39.000 0.145 0.000 1.188 117 F HN 0.427 nan 8.300 nan 0.000 0.464 118 F N 1.123 121.156 119.950 0.139 0.000 2.370 118 F HA 0.669 5.196 4.527 -0.001 0.000 0.319 118 F C 1.058 176.894 175.800 0.059 0.000 1.129 118 F CA -0.451 57.584 58.000 0.058 0.000 1.109 118 F CB 0.763 39.750 39.000 -0.021 0.000 1.262 118 F HN 0.480 nan 8.300 nan 0.000 0.534 119 G N 0.261 109.185 108.800 0.207 0.000 2.753 119 G HA2 0.444 4.404 3.960 -0.000 0.000 0.285 119 G HA3 0.444 4.404 3.960 -0.000 0.000 0.285 119 G C -2.076 172.887 174.900 0.104 0.000 1.344 119 G CA -1.025 44.141 45.100 0.111 0.000 1.050 119 G HN 0.411 nan 8.290 nan 0.000 0.532 120 P HA 0.135 nan 4.420 nan 0.000 0.220 120 P C 0.822 178.134 177.300 0.020 0.000 1.152 120 P CA 1.367 64.489 63.100 0.036 0.000 0.812 120 P CB 0.207 31.919 31.700 0.022 0.000 0.792 121 G N -0.370 108.445 108.800 0.026 0.000 3.190 121 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.686 121 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.686 121 G C -0.490 174.377 174.900 -0.055 0.000 1.033 121 G CA -0.658 44.450 45.100 0.014 0.000 0.797 121 G HN 0.165 nan 8.290 nan 0.000 0.567 122 T N 2.009 116.500 114.554 -0.106 0.000 2.851 122 T HA 0.486 4.836 4.350 -0.000 0.000 0.298 122 T C 0.808 175.358 174.700 -0.250 0.000 0.977 122 T CA 0.108 62.053 62.100 -0.258 0.000 1.126 122 T CB 1.019 69.518 68.868 -0.615 0.000 0.916 122 T HN 0.720 nan 8.240 nan 0.000 0.529 123 R N 3.187 123.561 120.500 -0.211 0.000 2.239 123 R HA 0.467 4.807 4.340 -0.000 0.000 0.332 123 R C -1.159 175.104 176.300 -0.061 0.000 0.988 123 R CA -0.726 55.262 56.100 -0.186 0.000 0.859 123 R CB -0.214 29.827 30.300 -0.432 0.000 1.148 123 R HN 0.450 nan 8.270 nan 0.000 0.482 124 L N 3.276 124.541 121.223 0.069 0.000 2.334 124 L HA 0.608 4.948 4.340 -0.000 0.000 0.277 124 L C -0.900 176.056 176.870 0.143 0.000 1.075 124 L CA 0.422 55.376 54.840 0.189 0.000 0.804 124 L CB 1.954 44.260 42.059 0.412 0.000 1.174 124 L HN 0.757 nan 8.230 nan 0.000 0.438 125 T N 3.854 118.485 114.554 0.127 0.000 3.078 125 T HA 0.411 4.760 4.350 -0.000 0.000 0.328 125 T C -0.714 174.058 174.700 0.120 0.000 0.987 125 T CA -0.503 61.660 62.100 0.104 0.000 1.049 125 T CB 0.911 69.804 68.868 0.041 0.000 1.011 125 T HN 0.287 nan 8.240 nan 0.000 0.463 126 V N 4.879 124.875 119.914 0.137 0.000 2.509 126 V HA 0.553 4.673 4.120 -0.000 0.000 0.284 126 V C -0.035 176.140 176.094 0.135 0.000 1.047 126 V CA -0.643 61.732 62.300 0.125 0.000 0.952 126 V CB 1.139 33.033 31.823 0.118 0.000 0.988 126 V HN 0.720 nan 8.190 nan 0.000 0.469 127 L N 3.122 124.424 121.223 0.131 0.000 2.341 127 L HA 0.517 4.857 4.340 -0.000 0.000 0.267 127 L C 0.939 177.880 176.870 0.118 0.000 1.009 127 L CA -0.776 54.157 54.840 0.155 0.000 0.819 127 L CB 2.093 44.268 42.059 0.194 0.000 1.323 127 L HN 0.539 nan 8.230 nan 0.000 0.425 128 E N 0.820 121.089 120.200 0.114 0.000 2.021 128 E HA -0.161 4.188 4.350 -0.000 0.000 0.200 128 E C -0.149 176.493 176.600 0.070 0.000 1.015 128 E CA 1.525 57.973 56.400 0.080 0.000 0.824 128 E CB -0.051 29.691 29.700 0.071 0.000 0.762 128 E HN 0.715 nan 8.360 nan 0.000 0.454 129 D N -1.669 118.779 120.400 0.080 0.000 2.579 129 D HA 0.103 4.743 4.640 -0.000 0.000 0.257 129 D C 0.326 176.691 176.300 0.108 0.000 1.176 129 D CA -0.606 53.437 54.000 0.070 0.000 0.914 129 D CB 0.896 41.715 40.800 0.032 0.000 1.431 129 D HN 0.052 nan 8.370 nan 0.000 0.454 130 L N 0.257 121.550 121.223 0.116 0.000 2.554 130 L HA 0.001 4.341 4.340 -0.000 0.000 0.226 130 L C 2.384 179.394 176.870 0.233 0.000 1.137 130 L CA 0.330 55.289 54.840 0.200 0.000 0.863 130 L CB -0.345 41.867 42.059 0.255 0.000 0.985 130 L HN 0.512 nan 8.230 nan 0.000 0.451 131 K N -0.318 120.136 120.400 0.090 0.000 2.360 131 K HA -0.180 4.140 4.320 -0.000 0.000 0.201 131 K C 1.241 177.816 176.600 -0.042 0.000 1.046 131 K CA 1.455 57.750 56.287 0.013 0.000 0.940 131 K CB -0.201 32.258 32.500 -0.068 0.000 0.748 131 K HN 0.265 nan 8.250 nan 0.000 0.465 132 N N 0.996 119.719 118.700 0.038 0.000 2.457 132 N HA -0.024 4.716 4.740 -0.000 0.000 0.180 132 N C -0.148 175.412 175.510 0.083 0.000 1.050 132 N CA 0.454 53.535 53.050 0.050 0.000 0.906 132 N CB 0.045 38.630 38.487 0.164 0.000 0.968 132 N HN -0.001 nan 8.380 nan 0.000 0.445 133 V N 2.723 122.704 119.914 0.112 0.000 2.421 133 V HA 0.055 4.174 4.120 -0.000 0.000 0.271 133 V C -0.245 175.805 176.094 -0.073 0.000 1.031 133 V CA 0.216 62.633 62.300 0.195 0.000 1.032 133 V CB -0.957 30.992 31.823 0.210 0.000 1.009 133 V HN -0.055 nan 8.190 nan 0.000 0.477 134 F N 7.212 127.334 119.950 0.285 0.000 2.522 134 F HA 0.632 5.159 4.527 -0.000 0.000 0.324 134 F C -1.789 173.889 175.800 -0.203 0.000 1.077 134 F CA -2.477 55.577 58.000 0.090 0.000 0.944 134 F CB 2.133 41.203 39.000 0.117 0.000 1.175 134 F HN 0.299 nan 8.300 nan 0.000 0.468 135 P HA 0.314 nan 4.420 nan 0.000 0.289 135 P C -2.859 174.202 177.300 -0.398 0.000 1.299 135 P CA -1.685 60.963 63.100 -0.752 0.000 0.766 135 P CB 0.503 31.985 31.700 -0.363 0.000 1.226 136 P HA 0.391 nan 4.420 nan 0.000 0.287 136 P C -1.007 176.219 177.300 -0.124 0.000 1.279 136 P CA -0.498 62.496 63.100 -0.177 0.000 0.867 136 P CB 1.100 32.581 31.700 -0.366 0.000 1.127 137 E N 0.297 120.467 120.200 -0.050 0.000 2.165 137 E HA 0.433 4.783 4.350 -0.000 0.000 0.266 137 E C -0.879 175.691 176.600 -0.051 0.000 0.889 137 E CA -0.960 55.409 56.400 -0.050 0.000 0.756 137 E CB 1.812 31.497 29.700 -0.024 0.000 1.131 137 E HN 0.103 nan 8.360 nan 0.000 0.411 138 V N 2.034 121.897 119.914 -0.084 0.000 2.483 138 V HA 0.762 4.881 4.120 -0.000 0.000 0.295 138 V C -0.174 175.853 176.094 -0.111 0.000 1.035 138 V CA -0.498 61.742 62.300 -0.100 0.000 0.896 138 V CB 1.432 33.168 31.823 -0.144 0.000 0.986 138 V HN 0.806 nan 8.190 nan 0.000 0.447 139 A N 3.881 126.621 122.820 -0.134 0.000 2.515 139 A HA 0.864 5.184 4.320 -0.000 0.000 0.298 139 A C -1.306 176.059 177.584 -0.365 0.000 1.059 139 A CA -0.586 51.296 52.037 -0.257 0.000 0.698 139 A CB 2.170 20.980 19.000 -0.316 0.000 1.289 139 A HN 0.896 nan 8.150 nan 0.000 0.404 140 V N 1.587 121.251 119.914 -0.417 0.000 2.715 140 V HA 0.854 4.974 4.120 -0.000 0.000 0.310 140 V C -1.720 174.101 176.094 -0.455 0.000 1.054 140 V CA -0.832 61.302 62.300 -0.276 0.000 0.928 140 V CB 1.509 33.320 31.823 -0.020 0.000 1.007 140 V HN 0.706 nan 8.190 nan 0.000 0.437 141 F N 3.668 123.647 119.950 0.048 0.000 2.449 141 F HA 0.533 5.060 4.527 -0.001 0.000 0.342 141 F C 0.589 176.352 175.800 -0.062 0.000 1.127 141 F CA -0.610 57.395 58.000 0.008 0.000 0.975 141 F CB 1.394 40.392 39.000 -0.002 0.000 1.146 141 F HN 0.495 nan 8.300 nan 0.000 0.444 142 E N 4.444 124.693 120.200 0.082 0.000 2.436 142 E HA 0.058 4.408 4.350 -0.000 0.000 0.262 142 E C -2.045 174.420 176.600 -0.224 0.000 1.063 142 E CA -1.361 54.972 56.400 -0.112 0.000 0.944 142 E CB 0.131 29.891 29.700 0.100 0.000 0.950 142 E HN 0.264 nan 8.360 nan 0.000 0.444 143 P HA -0.006 nan 4.420 nan 0.000 0.274 143 P C -0.595 176.564 177.300 -0.235 0.000 1.246 143 P CA -0.357 62.488 63.100 -0.425 0.000 0.795 143 P CB 0.970 32.261 31.700 -0.682 0.000 1.006 144 S N 0.029 115.638 115.700 -0.153 0.000 2.584 144 S HA 0.070 4.540 4.470 -0.000 0.000 0.273 144 S C 1.267 175.848 174.600 -0.031 0.000 1.311 144 S CA -0.447 57.713 58.200 -0.066 0.000 1.034 144 S CB 0.052 63.218 63.200 -0.057 0.000 0.939 144 S HN 0.281 nan 8.310 nan 0.000 0.513 145 E N 2.910 123.121 120.200 0.019 0.000 2.152 145 E HA -0.062 4.287 4.350 -0.000 0.000 0.192 145 E C 2.175 178.801 176.600 0.044 0.000 0.983 145 E CA 1.185 57.616 56.400 0.051 0.000 0.818 145 E CB -0.595 29.143 29.700 0.064 0.000 0.758 145 E HN 0.719 nan 8.360 nan 0.000 0.467 146 A N 1.676 124.513 122.820 0.029 0.000 1.877 146 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 146 A C 2.159 179.774 177.584 0.051 0.000 1.186 146 A CA 1.680 53.742 52.037 0.042 0.000 0.620 146 A CB -0.496 18.517 19.000 0.022 0.000 0.822 146 A HN 0.247 nan 8.150 nan 0.000 0.443 147 E N -0.195 120.006 120.200 0.001 0.000 2.085 147 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 147 E C 1.953 178.568 176.600 0.025 0.000 0.994 147 E CA 1.369 57.758 56.400 -0.019 0.000 0.801 147 E CB -0.226 29.429 29.700 -0.075 0.000 0.743 147 E HN 0.676 nan 8.360 nan 0.000 0.453 148 I N 1.054 121.639 120.570 0.025 0.000 2.099 148 I HA -0.311 3.859 4.170 -0.000 0.000 0.239 148 I C 2.687 178.851 176.117 0.079 0.000 1.066 148 I CA 1.712 63.046 61.300 0.056 0.000 1.324 148 I CB -0.407 37.645 38.000 0.087 0.000 1.037 148 I HN 0.175 nan 8.210 nan 0.000 0.401 149 S N -0.928 114.820 115.700 0.081 0.000 2.481 149 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 149 S C 1.889 176.534 174.600 0.074 0.000 0.996 149 S CA 0.700 58.942 58.200 0.069 0.000 0.942 149 S CB -0.437 62.797 63.200 0.056 0.000 0.768 149 S HN 0.497 nan 8.310 nan 0.000 0.520 150 H N 2.435 121.509 119.070 0.006 0.000 2.297 150 H HA 0.066 4.621 4.556 -0.000 0.000 0.317 150 H C 2.297 177.624 175.328 -0.001 0.000 1.062 150 H CA 2.266 58.315 56.048 0.001 0.000 1.431 150 H CB -0.582 29.177 29.762 -0.006 0.000 1.452 150 H HN 0.579 nan 8.280 nan 0.000 0.565 151 T N -0.880 113.832 114.554 0.263 0.000 3.113 151 T HA 0.001 4.351 4.350 -0.000 0.000 0.256 151 T C 0.465 175.215 174.700 0.083 0.000 1.131 151 T CA 0.344 62.541 62.100 0.163 0.000 1.074 151 T CB 0.026 68.925 68.868 0.051 0.000 0.944 151 T HN 0.327 nan 8.240 nan 0.000 0.516 152 Q N 0.459 120.304 119.800 0.075 0.000 2.481 152 Q HA -0.140 4.199 4.340 -0.000 0.000 0.272 152 Q C -0.443 175.588 176.000 0.052 0.000 1.157 152 Q CA 1.175 57.015 55.803 0.061 0.000 0.935 152 Q CB -1.851 26.917 28.738 0.051 0.000 1.338 152 Q HN 0.735 nan 8.270 nan 0.000 0.494 153 K N -1.002 119.418 120.400 0.035 0.000 2.399 153 K HA 0.874 5.193 4.320 -0.000 0.000 0.260 153 K C -0.882 175.699 176.600 -0.032 0.000 1.049 153 K CA -0.430 55.860 56.287 0.006 0.000 0.890 153 K CB 2.036 34.522 32.500 -0.024 0.000 1.430 153 K HN 0.038 nan 8.250 nan 0.000 0.459 154 A N 1.011 123.779 122.820 -0.088 0.000 2.446 154 A HA 0.405 4.725 4.320 -0.000 0.000 0.282 154 A C -1.114 176.294 177.584 -0.294 0.000 1.102 154 A CA -0.613 51.287 52.037 -0.227 0.000 0.737 154 A CB 0.969 19.801 19.000 -0.279 0.000 1.212 154 A HN 0.476 nan 8.150 nan 0.000 0.434 155 T N 3.870 118.250 114.554 -0.291 0.000 2.811 155 T HA 0.450 4.800 4.350 -0.000 0.000 0.309 155 T C 0.039 174.542 174.700 -0.329 0.000 1.005 155 T CA -0.053 61.882 62.100 -0.275 0.000 0.955 155 T CB -0.219 68.535 68.868 -0.190 0.000 0.970 155 T HN 0.399 nan 8.240 nan 0.000 0.496 156 L N 3.785 124.764 121.223 -0.407 0.000 2.417 156 L HA 0.508 4.847 4.340 -0.000 0.000 0.268 156 L C 0.129 176.916 176.870 -0.139 0.000 1.158 156 L CA -0.013 54.620 54.840 -0.344 0.000 0.819 156 L CB 0.826 42.615 42.059 -0.449 0.000 1.112 156 L HN 0.340 nan 8.230 nan 0.000 0.458 157 V N 0.730 120.703 119.914 0.099 0.000 2.876 157 V HA 0.484 4.604 4.120 -0.000 0.000 0.312 157 V C -0.934 175.444 176.094 0.473 0.000 1.085 157 V CA -0.732 61.725 62.300 0.261 0.000 0.945 157 V CB 2.146 34.058 31.823 0.149 0.000 1.017 157 V HN 0.844 nan 8.190 nan 0.000 0.428 158 c N 5.360 124.235 118.600 0.459 0.000 2.431 158 c HA 0.734 5.304 4.570 -0.000 0.000 0.321 158 c C -0.747 173.483 174.090 0.233 0.000 1.202 158 c CA -0.467 56.031 56.329 0.281 0.000 1.398 158 c CB 0.101 42.599 42.510 -0.019 0.000 2.047 158 c HN 0.855 nan 8.230 nan 0.000 0.465 159 L N 5.664 127.052 121.223 0.275 0.000 2.316 159 L HA 0.627 4.966 4.340 -0.000 0.000 0.280 159 L C 0.313 177.262 176.870 0.132 0.000 1.006 159 L CA -0.161 54.815 54.840 0.228 0.000 0.836 159 L CB 1.389 43.640 42.059 0.321 0.000 1.221 159 L HN 0.807 nan 8.230 nan 0.000 0.418 160 A N 2.822 125.695 122.820 0.089 0.000 2.249 160 A HA 0.813 5.133 4.320 -0.000 0.000 0.314 160 A C -0.052 177.653 177.584 0.201 0.000 1.290 160 A CA -0.293 51.762 52.037 0.030 0.000 0.893 160 A CB 0.659 19.578 19.000 -0.135 0.000 1.165 160 A HN 0.674 nan 8.150 nan 0.000 0.530 161 T N -0.682 113.993 114.554 0.201 0.000 2.886 161 T HA 0.684 5.033 4.350 -0.000 0.000 0.330 161 T C -0.351 174.447 174.700 0.162 0.000 1.488 161 T CA -0.066 62.210 62.100 0.294 0.000 1.054 161 T CB 1.212 70.189 68.868 0.180 0.000 1.348 161 T HN 1.469 nan 8.240 nan 0.000 0.489 162 G N 1.453 110.326 108.800 0.122 0.000 2.470 162 G HA2 0.710 4.669 3.960 -0.000 0.000 0.320 162 G HA3 0.710 4.669 3.960 -0.000 0.000 0.320 162 G C -1.021 173.982 174.900 0.172 0.000 1.245 162 G CA -0.998 44.177 45.100 0.126 0.000 0.935 162 G HN 0.900 nan 8.290 nan 0.000 0.476 163 F N 0.640 120.659 119.950 0.116 0.000 2.577 163 F HA 0.836 5.363 4.527 -0.000 0.000 0.318 163 F C -1.386 174.654 175.800 0.400 0.000 1.065 163 F CA -2.560 55.517 58.000 0.129 0.000 0.929 163 F CB 1.921 40.897 39.000 -0.041 0.000 1.237 163 F HN 0.478 nan 8.300 nan 0.000 0.468 164 Y N 2.717 123.246 120.300 0.381 0.000 2.401 164 Y HA 0.596 5.146 4.550 -0.001 0.000 0.330 164 Y C -3.030 173.154 175.900 0.474 0.000 1.071 164 Y CA -2.168 56.166 58.100 0.390 0.000 1.049 164 Y CB 2.678 41.376 38.460 0.396 0.000 1.239 164 Y HN 0.500 nan 8.280 nan 0.000 0.437 165 P HA 0.153 nan 4.420 nan 0.000 0.284 165 P C -0.419 176.868 177.300 -0.022 0.000 1.292 165 P CA -0.143 62.652 63.100 -0.510 0.000 0.800 165 P CB 0.867 32.259 31.700 -0.513 0.000 1.188 166 D N -1.417 118.781 120.400 -0.336 0.000 2.344 166 D HA -0.106 4.534 4.640 -0.000 0.000 0.242 166 D C -0.143 176.267 176.300 0.183 0.000 1.159 166 D CA 0.182 54.046 54.000 -0.226 0.000 0.859 166 D CB -1.120 39.068 40.800 -1.021 0.000 0.925 166 D HN 0.299 nan 8.370 nan 0.000 0.510 167 H N 0.948 120.076 119.070 0.098 0.000 3.014 167 H HA 0.399 4.955 4.556 -0.000 0.000 0.266 167 H C -0.564 174.886 175.328 0.204 0.000 1.455 167 H CA -0.741 55.372 56.048 0.108 0.000 1.402 167 H CB -0.311 29.463 29.762 0.020 0.000 1.626 167 H HN 0.045 nan 8.280 nan 0.000 0.520 168 V N 1.501 121.457 119.914 0.070 0.000 3.087 168 V HA 0.619 4.739 4.120 -0.000 0.000 0.306 168 V C -0.755 175.290 176.094 -0.081 0.000 1.187 168 V CA -0.992 61.240 62.300 -0.114 0.000 0.999 168 V CB 2.622 34.281 31.823 -0.273 0.000 1.049 168 V HN 0.587 nan 8.190 nan 0.000 0.431 169 E N 2.599 122.714 120.200 -0.142 0.000 2.246 169 E HA 0.613 4.963 4.350 -0.000 0.000 0.266 169 E C -1.433 175.108 176.600 -0.098 0.000 0.880 169 E CA -0.613 55.754 56.400 -0.055 0.000 0.762 169 E CB 2.904 32.623 29.700 0.031 0.000 1.180 169 E HN 0.813 nan 8.360 nan 0.000 0.416 170 L N 2.246 123.426 121.223 -0.073 0.000 2.331 170 L HA 0.632 4.972 4.340 -0.000 0.000 0.275 170 L C -1.017 175.798 176.870 -0.092 0.000 1.022 170 L CA -0.169 54.599 54.840 -0.121 0.000 0.812 170 L CB 1.288 43.269 42.059 -0.131 0.000 1.257 170 L HN 0.685 nan 8.230 nan 0.000 0.435 171 S N 1.261 116.879 115.700 -0.137 0.000 2.535 171 S HA 0.517 4.987 4.470 -0.000 0.000 0.272 171 S C -1.640 172.900 174.600 -0.099 0.000 1.149 171 S CA -0.896 57.254 58.200 -0.083 0.000 0.888 171 S CB 0.567 63.791 63.200 0.040 0.000 1.110 171 S HN 0.582 nan 8.310 nan 0.000 0.463 172 W N 0.536 121.792 121.300 -0.074 0.000 2.448 172 W HA 0.717 5.376 4.660 -0.000 0.000 0.339 172 W C -1.160 175.317 176.519 -0.070 0.000 1.124 172 W CA -0.044 57.324 57.345 0.038 0.000 1.262 172 W CB 1.185 30.636 29.460 -0.015 0.000 1.251 172 W HN 0.717 nan 8.180 nan 0.000 0.597 173 W N 2.431 123.897 121.300 0.278 0.000 2.604 173 W HA 0.479 5.139 4.660 -0.001 0.000 0.302 173 W C -1.323 175.302 176.519 0.178 0.000 1.013 173 W CA -0.867 56.577 57.345 0.164 0.000 1.338 173 W CB 0.597 30.106 29.460 0.080 0.000 1.233 173 W HN -0.158 nan 8.180 nan 0.000 0.390 174 V N 4.388 124.464 119.914 0.271 0.000 2.432 174 V HA 0.159 4.279 4.120 -0.000 0.000 0.271 174 V C 0.657 176.811 176.094 0.100 0.000 1.046 174 V CA -0.657 61.723 62.300 0.133 0.000 0.945 174 V CB 0.735 32.629 31.823 0.119 0.000 0.992 174 V HN 0.630 nan 8.190 nan 0.000 0.471 175 N N 4.218 122.929 118.700 0.017 0.000 2.688 175 N HA -0.187 4.553 4.740 -0.000 0.000 0.258 175 N C 1.115 176.657 175.510 0.053 0.000 1.016 175 N CA 1.089 54.142 53.050 0.005 0.000 0.747 175 N CB -0.702 37.798 38.487 0.022 0.000 0.895 175 N HN 1.461 nan 8.380 nan 0.000 0.543 176 G N -0.051 108.793 108.800 0.073 0.000 2.390 176 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.299 176 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.299 176 G C 0.007 175.091 174.900 0.307 0.000 1.002 176 G CA 1.361 46.536 45.100 0.125 0.000 0.979 176 G HN 0.764 nan 8.290 nan 0.000 0.513 177 K N -0.431 120.192 120.400 0.372 0.000 2.550 177 K HA 0.407 4.727 4.320 -0.000 0.000 0.252 177 K C -0.064 176.525 176.600 -0.019 0.000 0.943 177 K CA -0.819 55.612 56.287 0.239 0.000 0.806 177 K CB 1.412 33.978 32.500 0.109 0.000 1.289 177 K HN 0.209 nan 8.250 nan 0.000 0.435 178 E N 2.173 122.057 120.200 -0.527 0.000 2.398 178 E HA 0.196 4.546 4.350 -0.000 0.000 0.263 178 E C -0.905 175.497 176.600 -0.331 0.000 1.046 178 E CA -0.439 55.405 56.400 -0.927 0.000 0.908 178 E CB 0.844 29.801 29.700 -1.239 0.000 0.963 178 E HN 0.364 nan 8.360 nan 0.000 0.431 179 V N 1.692 121.437 119.914 -0.281 0.000 2.686 179 V HA 0.373 4.493 4.120 -0.000 0.000 0.306 179 V C -0.765 175.228 176.094 -0.168 0.000 1.065 179 V CA -0.670 61.573 62.300 -0.094 0.000 0.894 179 V CB 1.630 33.421 31.823 -0.054 0.000 1.004 179 V HN 0.804 nan 8.190 nan 0.000 0.424 180 H N 1.237 120.257 119.070 -0.082 0.000 2.986 180 H HA 0.401 4.957 4.556 -0.001 0.000 0.267 180 H C 1.225 176.516 175.328 -0.061 0.000 1.072 180 H CA 0.713 56.729 56.048 -0.054 0.000 1.202 180 H CB 0.913 30.643 29.762 -0.053 0.000 1.535 180 H HN 0.723 nan 8.280 nan 0.000 0.522 181 S N 0.357 116.071 115.700 0.025 0.000 2.474 181 S HA 0.393 4.862 4.470 -0.000 0.000 0.276 181 S C 1.235 175.783 174.600 -0.087 0.000 1.227 181 S CA 0.496 58.678 58.200 -0.031 0.000 1.050 181 S CB -0.075 63.097 63.200 -0.048 0.000 0.939 181 S HN 0.785 nan 8.310 nan 0.000 0.490 182 G N 3.096 111.844 108.800 -0.087 0.000 2.147 182 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 182 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 182 G C -0.107 174.687 174.900 -0.177 0.000 1.005 182 G CA 0.129 45.151 45.100 -0.129 0.000 0.713 182 G HN 0.937 nan 8.290 nan 0.000 0.515 183 V N -0.024 119.811 119.914 -0.131 0.000 2.398 183 V HA 0.648 4.768 4.120 -0.000 0.000 0.286 183 V C 0.321 176.393 176.094 -0.037 0.000 1.026 183 V CA -0.473 61.748 62.300 -0.131 0.000 0.868 183 V CB 1.793 33.575 31.823 -0.068 0.000 0.982 183 V HN 0.558 nan 8.190 nan 0.000 0.443 184 C N 4.802 124.094 119.300 -0.014 0.000 2.383 184 C HA 0.695 5.154 4.460 -0.000 0.000 0.330 184 C C 0.391 175.436 174.990 0.091 0.000 1.168 184 C CA -0.170 58.867 59.018 0.031 0.000 1.374 184 C CB 0.464 28.207 27.740 0.005 0.000 2.014 184 C HN 0.980 nan 8.230 nan 0.000 0.439 185 T N 3.897 118.518 114.554 0.111 0.000 2.902 185 T HA 0.290 4.640 4.350 -0.000 0.000 0.283 185 T C -0.434 174.324 174.700 0.097 0.000 1.009 185 T CA -0.325 61.854 62.100 0.132 0.000 1.051 185 T CB 1.024 69.969 68.868 0.129 0.000 0.999 185 T HN 0.623 nan 8.240 nan 0.000 0.474 186 D N 3.564 124.025 120.400 0.102 0.000 2.533 186 D HA 0.051 4.691 4.640 -0.000 0.000 0.236 186 D C -0.929 175.426 176.300 0.091 0.000 1.137 186 D CA -1.435 52.620 54.000 0.092 0.000 0.867 186 D CB 1.131 41.996 40.800 0.108 0.000 1.170 186 D HN 0.258 nan 8.370 nan 0.000 0.474 187 P HA -0.114 nan 4.420 nan 0.000 0.214 187 P C 0.259 177.611 177.300 0.087 0.000 1.162 187 P CA 1.023 64.166 63.100 0.072 0.000 0.874 187 P CB 0.571 32.303 31.700 0.054 0.000 0.784 188 Q N -0.501 119.358 119.800 0.097 0.000 2.394 188 Q HA 0.502 4.842 4.340 -0.000 0.000 0.273 188 Q C -2.627 173.467 176.000 0.157 0.000 1.089 188 Q CA -2.281 53.596 55.803 0.122 0.000 0.812 188 Q CB 2.171 30.972 28.738 0.106 0.000 1.353 188 Q HN -0.022 nan 8.270 nan 0.000 0.438 189 P HA 0.381 nan 4.420 nan 0.000 0.280 189 P C -1.416 176.041 177.300 0.261 0.000 1.272 189 P CA -0.745 62.515 63.100 0.267 0.000 0.819 189 P CB 0.585 32.518 31.700 0.389 0.000 1.122 190 L N -1.834 119.496 121.223 0.178 0.000 2.334 190 L HA 0.650 4.990 4.340 -0.000 0.000 0.270 190 L C -0.087 176.745 176.870 -0.063 0.000 1.018 190 L CA -0.709 54.171 54.840 0.067 0.000 0.811 190 L CB 0.578 42.658 42.059 0.035 0.000 1.271 190 L HN 0.127 nan 8.230 nan 0.000 0.443 191 K N 1.042 121.321 120.400 -0.203 0.000 2.218 191 K HA 0.200 4.519 4.320 -0.000 0.000 0.276 191 K C 0.364 176.842 176.600 -0.204 0.000 1.022 191 K CA -0.227 55.839 56.287 -0.369 0.000 0.946 191 K CB 1.449 33.722 32.500 -0.378 0.000 1.000 191 K HN 0.725 nan 8.250 nan 0.000 0.468 192 E N 1.636 121.715 120.200 -0.203 0.000 2.033 192 E HA -0.140 4.209 4.350 -0.000 0.000 0.189 192 E C 0.015 176.548 176.600 -0.112 0.000 0.979 192 E CA 1.061 57.386 56.400 -0.125 0.000 0.802 192 E CB 0.290 29.922 29.700 -0.113 0.000 0.763 192 E HN 0.443 nan 8.360 nan 0.000 0.449 193 Q N 0.789 120.510 119.800 -0.131 0.000 2.788 193 Q HA 0.133 4.473 4.340 -0.000 0.000 0.285 193 Q C -2.057 173.877 176.000 -0.111 0.000 1.063 193 Q CA -1.454 54.288 55.803 -0.103 0.000 0.958 193 Q CB 1.315 29.999 28.738 -0.090 0.000 1.211 193 Q HN 0.134 nan 8.270 nan 0.000 0.478 194 P HA -0.165 nan 4.420 nan 0.000 0.222 194 P C 0.779 178.035 177.300 -0.073 0.000 1.147 194 P CA 0.940 63.976 63.100 -0.107 0.000 0.790 194 P CB 0.336 31.987 31.700 -0.082 0.000 0.780 195 A N -1.242 121.544 122.820 -0.057 0.000 2.235 195 A HA 0.132 4.451 4.320 -0.000 0.000 0.208 195 A C 0.762 178.324 177.584 -0.037 0.000 1.172 195 A CA 0.391 52.405 52.037 -0.038 0.000 0.786 195 A CB -0.795 18.187 19.000 -0.031 0.000 0.804 195 A HN 0.114 nan 8.150 nan 0.000 0.479 196 L N -0.948 120.242 121.223 -0.054 0.000 2.331 196 L HA 0.411 4.750 4.340 -0.000 0.000 0.275 196 L C 1.018 177.861 176.870 -0.046 0.000 1.022 196 L CA -0.287 54.522 54.840 -0.051 0.000 0.812 196 L CB 0.899 42.917 42.059 -0.069 0.000 1.257 196 L HN 0.058 nan 8.230 nan 0.000 0.435 197 N N 0.778 119.465 118.700 -0.023 0.000 2.270 197 N HA -0.121 4.618 4.740 -0.000 0.000 0.181 197 N C 0.245 175.757 175.510 0.003 0.000 1.016 197 N CA 1.049 54.105 53.050 0.009 0.000 0.870 197 N CB -0.004 38.501 38.487 0.030 0.000 0.979 197 N HN 0.747 nan 8.380 nan 0.000 0.431 198 D N -1.708 118.639 120.400 -0.089 0.000 2.643 198 D HA 0.127 4.767 4.640 -0.000 0.000 0.244 198 D C -0.287 175.761 176.300 -0.420 0.000 1.257 198 D CA -0.367 53.455 54.000 -0.296 0.000 0.831 198 D CB -0.387 40.252 40.800 -0.268 0.000 1.043 198 D HN -0.167 nan 8.370 nan 0.000 0.488 199 S N 0.369 115.926 115.700 -0.238 0.000 2.558 199 S HA 0.115 4.584 4.470 -0.000 0.000 0.288 199 S C 0.477 174.933 174.600 -0.240 0.000 1.318 199 S CA -0.466 57.594 58.200 -0.233 0.000 1.056 199 S CB 0.473 63.531 63.200 -0.237 0.000 0.853 199 S HN 0.223 nan 8.310 nan 0.000 0.505 200 R N 2.139 122.540 120.500 -0.165 0.000 2.531 200 R HA 0.378 4.717 4.340 -0.000 0.000 0.273 200 R C -0.584 175.609 176.300 -0.179 0.000 1.070 200 R CA -0.272 55.813 56.100 -0.025 0.000 1.112 200 R CB 0.496 30.765 30.300 -0.053 0.000 1.049 200 R HN 0.640 nan 8.270 nan 0.000 0.508 201 Y N -0.353 119.728 120.300 -0.365 0.000 2.593 201 Y HA 0.672 5.222 4.550 -0.001 0.000 0.330 201 Y C 0.113 175.698 175.900 -0.526 0.000 1.223 201 Y CA -0.714 57.066 58.100 -0.533 0.000 1.350 201 Y CB 1.714 39.691 38.460 -0.805 0.000 1.499 201 Y HN 0.601 nan 8.280 nan 0.000 0.554 202 A N 1.179 123.969 122.820 -0.049 0.000 2.547 202 A HA 0.578 4.898 4.320 -0.000 0.000 0.298 202 A C -2.491 175.294 177.584 0.335 0.000 1.062 202 A CA -0.420 51.762 52.037 0.242 0.000 0.748 202 A CB 1.065 20.136 19.000 0.118 0.000 1.288 202 A HN 0.531 nan 8.150 nan 0.000 0.396 203 L N 2.209 123.682 121.223 0.416 0.000 2.386 203 L HA 0.857 5.196 4.340 -0.000 0.000 0.271 203 L C 0.178 177.156 176.870 0.179 0.000 0.993 203 L CA 0.194 55.206 54.840 0.286 0.000 0.819 203 L CB 2.169 44.403 42.059 0.292 0.000 1.294 203 L HN 1.088 nan 8.230 nan 0.000 0.414 204 S N 2.749 118.537 115.700 0.146 0.000 2.578 204 S HA 0.932 5.402 4.470 -0.000 0.000 0.301 204 S C -0.519 174.169 174.600 0.147 0.000 1.091 204 S CA -0.483 57.797 58.200 0.133 0.000 1.032 204 S CB 1.799 65.060 63.200 0.101 0.000 1.064 204 S HN 0.789 nan 8.310 nan 0.000 0.508 205 S N 0.257 116.077 115.700 0.200 0.000 2.570 205 S HA 0.738 5.208 4.470 -0.000 0.000 0.270 205 S C -1.877 172.931 174.600 0.345 0.000 1.149 205 S CA -0.879 57.497 58.200 0.293 0.000 0.837 205 S CB 1.176 64.612 63.200 0.392 0.000 1.124 205 S HN 0.817 nan 8.310 nan 0.000 0.465 206 R N 1.937 122.570 120.500 0.221 0.000 2.621 206 R HA 0.631 4.971 4.340 -0.000 0.000 0.292 206 R C -1.332 174.742 176.300 -0.377 0.000 0.969 206 R CA -0.675 55.409 56.100 -0.026 0.000 0.887 206 R CB 1.604 31.866 30.300 -0.064 0.000 1.180 206 R HN 0.458 nan 8.270 nan 0.000 0.450 207 L N 2.802 123.554 121.223 -0.785 0.000 2.356 207 L HA 0.618 4.958 4.340 -0.000 0.000 0.277 207 L C -1.112 175.429 176.870 -0.549 0.000 0.996 207 L CA -0.516 53.750 54.840 -0.957 0.000 0.822 207 L CB 1.610 42.618 42.059 -1.751 0.000 1.256 207 L HN 0.691 nan 8.230 nan 0.000 0.413 208 R N 4.345 124.626 120.500 -0.364 0.000 2.437 208 R HA 0.768 5.108 4.340 -0.000 0.000 0.310 208 R C -1.154 175.035 176.300 -0.186 0.000 0.955 208 R CA -0.461 55.489 56.100 -0.250 0.000 0.851 208 R CB 1.823 32.011 30.300 -0.186 0.000 1.161 208 R HN 0.599 nan 8.270 nan 0.000 0.446 209 V N 0.280 120.116 119.914 -0.131 0.000 3.160 209 V HA 0.607 4.727 4.120 -0.000 0.000 0.310 209 V C -0.129 175.980 176.094 0.025 0.000 1.181 209 V CA -1.056 61.207 62.300 -0.062 0.000 1.047 209 V CB 1.701 33.545 31.823 0.035 0.000 1.068 209 V HN 0.866 nan 8.190 nan 0.000 0.441 210 S N 1.288 117.031 115.700 0.070 0.000 2.568 210 S HA 0.461 4.931 4.470 -0.000 0.000 0.282 210 S C 1.405 176.137 174.600 0.219 0.000 1.338 210 S CA 0.223 58.497 58.200 0.124 0.000 1.045 210 S CB 1.056 64.336 63.200 0.134 0.000 0.873 210 S HN 2.082 nan 8.310 nan 0.000 0.516 211 A N 3.023 125.945 122.820 0.169 0.000 1.940 211 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 211 A C 2.403 180.146 177.584 0.265 0.000 1.176 211 A CA 2.114 54.278 52.037 0.212 0.000 0.631 211 A CB -1.924 17.163 19.000 0.145 0.000 0.814 211 A HN 1.215 nan 8.150 nan 0.000 0.446 212 T N -3.697 110.985 114.554 0.213 0.000 2.995 212 T HA -0.050 4.299 4.350 -0.000 0.000 0.269 212 T C 1.589 176.421 174.700 0.220 0.000 1.091 212 T CA 1.200 63.408 62.100 0.180 0.000 1.128 212 T CB -0.397 68.552 68.868 0.135 0.000 0.891 212 T HN 0.357 nan 8.240 nan 0.000 0.492 213 F N 0.534 120.582 119.950 0.164 0.000 2.187 213 F HA 0.174 4.701 4.527 -0.000 0.000 0.295 213 F C 2.231 178.214 175.800 0.304 0.000 1.091 213 F CA 0.479 58.597 58.000 0.197 0.000 1.308 213 F CB -0.190 38.931 39.000 0.200 0.000 1.030 213 F HN 0.237 nan 8.300 nan 0.000 0.487 214 W N 1.441 122.943 121.300 0.338 0.000 2.388 214 W HA -0.171 4.489 4.660 -0.000 0.000 0.294 214 W C 1.672 178.266 176.519 0.126 0.000 1.212 214 W CA 1.381 58.868 57.345 0.237 0.000 1.271 214 W CB -0.532 28.990 29.460 0.104 0.000 1.126 214 W HN 0.129 nan 8.180 nan 0.000 0.535 215 Q N 0.403 120.246 119.800 0.071 0.000 2.439 215 Q HA -0.178 4.162 4.340 -0.000 0.000 0.211 215 Q C 0.433 176.354 176.000 -0.132 0.000 0.978 215 Q CA 0.586 56.348 55.803 -0.068 0.000 0.897 215 Q CB -0.400 28.380 28.738 0.070 0.000 0.956 215 Q HN 0.042 nan 8.270 nan 0.000 0.483 216 N N 1.190 119.807 118.700 -0.139 0.000 2.401 216 N HA 0.045 4.785 4.740 -0.000 0.000 0.255 216 N C -2.267 173.125 175.510 -0.197 0.000 1.110 216 N CA -1.943 51.009 53.050 -0.163 0.000 0.949 216 N CB 1.130 39.496 38.487 -0.202 0.000 1.110 216 N HN -0.160 nan 8.380 nan 0.000 0.490 217 P HA 0.002 nan 4.420 nan 0.000 0.242 217 P C 0.510 177.798 177.300 -0.020 0.000 1.197 217 P CA 0.560 63.584 63.100 -0.125 0.000 0.765 217 P CB 0.043 31.672 31.700 -0.119 0.000 0.936 218 R N -1.666 118.817 120.500 -0.028 0.000 2.265 218 R HA 0.143 4.483 4.340 -0.000 0.000 0.194 218 R C 0.104 176.445 176.300 0.068 0.000 0.931 218 R CA -0.047 56.089 56.100 0.060 0.000 1.032 218 R CB -0.465 29.838 30.300 0.005 0.000 0.980 218 R HN -0.027 nan 8.270 nan 0.000 0.497 219 N N 2.204 120.835 118.700 -0.115 0.000 2.475 219 N HA -0.024 4.716 4.740 -0.000 0.000 0.267 219 N C -1.107 174.224 175.510 -0.298 0.000 1.169 219 N CA 0.209 53.073 53.050 -0.310 0.000 0.947 219 N CB 0.555 38.634 38.487 -0.681 0.000 1.061 219 N HN 0.267 nan 8.380 nan 0.000 0.466 220 H N 2.344 121.073 119.070 -0.568 0.000 2.499 220 H HA 0.433 4.989 4.556 -0.001 0.000 0.340 220 H C -1.145 173.698 175.328 -0.808 0.000 1.148 220 H CA -0.470 55.148 56.048 -0.718 0.000 1.215 220 H CB 0.647 29.878 29.762 -0.885 0.000 1.529 220 H HN 0.322 nan 8.280 nan 0.000 0.510 221 F N 3.040 122.580 119.950 -0.683 0.000 2.536 221 F HA 0.381 4.908 4.527 -0.001 0.000 0.322 221 F C 0.239 175.904 175.800 -0.225 0.000 1.144 221 F CA -0.797 57.119 58.000 -0.140 0.000 0.924 221 F CB 1.636 40.710 39.000 0.123 0.000 1.181 221 F HN 0.343 nan 8.300 nan 0.000 0.438 222 R N 2.410 123.081 120.500 0.286 0.000 2.480 222 R HA 0.644 4.984 4.340 -0.000 0.000 0.306 222 R C -1.549 174.838 176.300 0.145 0.000 0.958 222 R CA -0.479 55.737 56.100 0.194 0.000 0.861 222 R CB 1.472 31.895 30.300 0.205 0.000 1.171 222 R HN 0.882 nan 8.270 nan 0.000 0.445 223 c N 4.929 123.445 118.600 -0.140 0.000 2.265 223 c HA 0.373 4.943 4.570 -0.000 0.000 0.332 223 c C -0.215 173.675 174.090 -0.334 0.000 1.248 223 c CA -0.242 55.746 56.329 -0.568 0.000 1.727 223 c CB 0.489 42.474 42.510 -0.875 0.000 2.348 223 c HN 0.879 nan 8.230 nan 0.000 0.519 224 Q N 4.173 123.819 119.800 -0.256 0.000 2.274 224 Q HA 0.715 5.055 4.340 -0.000 0.000 0.260 224 Q C -1.558 174.322 176.000 -0.200 0.000 0.974 224 Q CA -0.498 55.199 55.803 -0.177 0.000 0.876 224 Q CB 1.869 30.563 28.738 -0.074 0.000 1.297 224 Q HN 0.690 nan 8.270 nan 0.000 0.446 225 V N 3.730 123.521 119.914 -0.204 0.000 2.447 225 V HA 0.148 4.268 4.120 -0.000 0.000 0.292 225 V C -0.721 175.236 176.094 -0.228 0.000 1.021 225 V CA -0.790 61.374 62.300 -0.227 0.000 0.850 225 V CB 1.512 33.171 31.823 -0.273 0.000 1.005 225 V HN 0.774 nan 8.190 nan 0.000 0.426 226 Q N 3.900 123.548 119.800 -0.254 0.000 2.293 226 Q HA 0.382 4.722 4.340 -0.000 0.000 0.263 226 Q C -1.243 174.467 176.000 -0.485 0.000 1.002 226 Q CA 0.185 55.758 55.803 -0.384 0.000 0.910 226 Q CB 0.865 29.330 28.738 -0.455 0.000 1.185 226 Q HN 0.575 nan 8.270 nan 0.000 0.401 227 F N 5.205 124.793 119.950 -0.602 0.000 2.444 227 F HA 0.436 4.963 4.527 -0.000 0.000 0.342 227 F C -1.667 173.755 175.800 -0.630 0.000 1.121 227 F CA -1.051 56.629 58.000 -0.532 0.000 0.997 227 F CB 0.762 39.583 39.000 -0.298 0.000 1.130 227 F HN 0.523 nan 8.300 nan 0.000 0.454 228 Y N 5.352 125.037 120.300 -1.024 0.000 2.367 228 Y HA 0.606 5.156 4.550 -0.000 0.000 0.342 228 Y C 0.655 175.752 175.900 -1.340 0.000 0.979 228 Y CA -0.173 57.253 58.100 -1.123 0.000 1.161 228 Y CB 1.160 38.920 38.460 -1.167 0.000 1.155 228 Y HN 0.769 nan 8.280 nan 0.000 0.503 229 G N 2.155 110.495 108.800 -0.765 0.000 3.340 229 G HA2 0.505 4.465 3.960 -0.000 0.000 0.176 229 G HA3 0.505 4.465 3.960 -0.000 0.000 0.176 229 G C -0.791 174.137 174.900 0.046 0.000 1.103 229 G CA -0.912 43.919 45.100 -0.448 0.000 0.779 229 G HN 0.409 nan 8.290 nan 0.000 0.673 230 L N 0.714 121.974 121.223 0.061 0.000 2.456 230 L HA 0.480 4.820 4.340 -0.000 0.000 0.257 230 L C 0.973 177.882 176.870 0.065 0.000 1.162 230 L CA -0.381 54.503 54.840 0.073 0.000 0.808 230 L CB 1.547 43.629 42.059 0.039 0.000 1.136 230 L HN 0.440 nan 8.230 nan 0.000 0.466 231 S N -0.369 115.365 115.700 0.057 0.000 2.617 231 S HA 0.077 4.546 4.470 -0.000 0.000 0.269 231 S C 0.981 175.603 174.600 0.037 0.000 1.292 231 S CA -0.641 57.585 58.200 0.044 0.000 1.010 231 S CB 0.837 64.056 63.200 0.030 0.000 0.944 231 S HN 0.577 nan 8.310 nan 0.000 0.536 232 E N 2.336 122.554 120.200 0.031 0.000 2.077 232 E HA -0.169 4.180 4.350 -0.000 0.000 0.193 232 E C 1.695 178.318 176.600 0.039 0.000 0.989 232 E CA 0.881 57.298 56.400 0.028 0.000 0.800 232 E CB -0.616 29.098 29.700 0.023 0.000 0.746 232 E HN 0.630 nan 8.360 nan 0.000 0.452 233 N N 1.589 120.310 118.700 0.035 0.000 2.096 233 N HA -0.137 4.603 4.740 -0.000 0.000 0.195 233 N C 0.254 175.796 175.510 0.054 0.000 1.017 233 N CA 0.883 53.955 53.050 0.036 0.000 0.870 233 N CB -0.208 38.294 38.487 0.025 0.000 1.024 233 N HN 0.142 nan 8.380 nan 0.000 0.434 234 D N 0.689 121.130 120.400 0.068 0.000 2.382 234 D HA -0.048 4.591 4.640 -0.000 0.000 0.240 234 D C -0.193 176.190 176.300 0.138 0.000 1.146 234 D CA 0.101 54.159 54.000 0.097 0.000 0.897 234 D CB 0.523 41.390 40.800 0.112 0.000 1.197 234 D HN 0.258 nan 8.370 nan 0.000 0.432 235 E N 2.184 122.468 120.200 0.139 0.000 1.941 235 E HA 0.049 4.398 4.350 -0.000 0.000 0.275 235 E C -0.743 175.982 176.600 0.208 0.000 1.113 235 E CA -0.564 55.917 56.400 0.135 0.000 0.878 235 E CB 0.491 30.234 29.700 0.072 0.000 1.070 235 E HN 0.364 nan 8.360 nan 0.000 0.399 236 W N 3.971 125.282 121.300 0.018 0.000 2.449 236 W HA 0.174 4.834 4.660 -0.001 0.000 0.331 236 W C 0.324 176.851 176.519 0.014 0.000 1.119 236 W CA -0.373 56.982 57.345 0.017 0.000 1.240 236 W CB 2.146 31.619 29.460 0.023 0.000 1.251 236 W HN 0.513 nan 8.180 nan 0.000 0.576 237 T N 2.269 116.339 114.554 -0.807 0.000 2.989 237 T HA 0.108 4.457 4.350 -0.000 0.000 0.250 237 T C 0.159 174.542 174.700 -0.530 0.000 0.981 237 T CA 0.425 62.217 62.100 -0.513 0.000 0.980 237 T CB 0.106 68.741 68.868 -0.388 0.000 1.133 237 T HN 0.515 nan 8.240 nan 0.000 0.489 238 Q N 1.421 120.674 119.800 -0.911 0.000 2.260 238 Q HA 0.302 4.642 4.340 -0.000 0.000 0.238 238 Q C 0.577 176.580 176.000 0.005 0.000 0.948 238 Q CA -0.422 55.158 55.803 -0.372 0.000 0.895 238 Q CB 0.986 29.510 28.738 -0.356 0.000 1.218 238 Q HN 0.180 nan 8.270 nan 0.000 0.470 239 D N 0.743 121.174 120.400 0.051 0.000 2.182 239 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 239 D C 0.610 177.014 176.300 0.173 0.000 0.986 239 D CA 1.134 55.193 54.000 0.099 0.000 0.847 239 D CB -0.018 40.822 40.800 0.067 0.000 0.942 239 D HN 0.486 nan 8.370 nan 0.000 0.467 240 R N 0.709 121.353 120.500 0.240 0.000 2.747 240 R HA 0.459 4.799 4.340 -0.000 0.000 0.278 240 R C 0.373 176.840 176.300 0.279 0.000 1.153 240 R CA -0.564 55.680 56.100 0.240 0.000 1.206 240 R CB 0.428 30.879 30.300 0.250 0.000 1.161 240 R HN -0.116 nan 8.270 nan 0.000 0.589 241 A N 0.760 123.668 122.820 0.146 0.000 2.455 241 A HA 0.065 4.385 4.320 -0.000 0.000 0.244 241 A C -0.110 177.393 177.584 -0.135 0.000 1.099 241 A CA -0.083 51.979 52.037 0.041 0.000 0.786 241 A CB 0.078 19.078 19.000 -0.001 0.000 1.051 241 A HN 0.725 nan 8.150 nan 0.000 0.508 242 K N 0.433 120.651 120.400 -0.303 0.000 2.205 242 K HA 0.379 4.699 4.320 -0.000 0.000 0.279 242 K C -2.397 173.893 176.600 -0.516 0.000 1.027 242 K CA -1.707 54.137 56.287 -0.739 0.000 0.932 242 K CB 0.670 32.903 32.500 -0.447 0.000 1.032 242 K HN 0.370 nan 8.250 nan 0.000 0.466 243 P HA 0.047 nan 4.420 nan 0.000 0.214 243 P C -0.462 176.823 177.300 -0.025 0.000 1.849 243 P CA -0.356 62.607 63.100 -0.228 0.000 1.022 243 P CB 0.315 31.885 31.700 -0.216 0.000 1.912 244 V N 1.698 121.587 119.914 -0.042 0.000 2.834 244 V HA 0.228 4.347 4.120 -0.000 0.000 0.301 244 V C 0.388 176.518 176.094 0.060 0.000 1.066 244 V CA 0.022 62.325 62.300 0.004 0.000 1.052 244 V CB 0.568 32.377 31.823 -0.024 0.000 1.021 244 V HN 0.268 nan 8.190 nan 0.000 0.480 245 T N 7.410 121.960 114.554 -0.006 0.000 2.642 245 T HA 0.100 4.449 4.350 -0.000 0.000 0.258 245 T C 0.041 174.708 174.700 -0.056 0.000 1.022 245 T CA 0.898 62.935 62.100 -0.104 0.000 1.266 245 T CB -0.876 67.959 68.868 -0.053 0.000 0.987 245 T HN 0.936 nan 8.240 nan 0.000 0.518 246 Q N 2.845 122.637 119.800 -0.012 0.000 2.892 246 Q HA 0.728 5.067 4.340 -0.000 0.000 0.307 246 Q C -1.213 174.737 176.000 -0.084 0.000 1.039 246 Q CA -1.241 54.544 55.803 -0.030 0.000 0.792 246 Q CB 1.637 30.380 28.738 0.009 0.000 1.504 246 Q HN 0.489 nan 8.270 nan 0.000 0.487 247 I N 1.702 122.211 120.570 -0.101 0.000 2.448 247 I HA 0.331 4.501 4.170 -0.000 0.000 0.281 247 I C -0.903 175.135 176.117 -0.131 0.000 1.027 247 I CA -1.028 60.188 61.300 -0.140 0.000 1.111 247 I CB 1.923 39.829 38.000 -0.157 0.000 1.236 247 I HN 0.368 nan 8.210 nan 0.000 0.452 248 V N 5.006 124.836 119.914 -0.141 0.000 2.567 248 V HA 0.507 4.627 4.120 -0.000 0.000 0.289 248 V C 0.252 176.252 176.094 -0.157 0.000 1.049 248 V CA 0.039 62.256 62.300 -0.139 0.000 0.969 248 V CB 1.770 33.505 31.823 -0.147 0.000 0.995 248 V HN 0.793 nan 8.190 nan 0.000 0.471 249 S N 2.006 117.623 115.700 -0.139 0.000 2.556 249 S HA 0.867 5.337 4.470 -0.000 0.000 0.271 249 S C -0.660 173.871 174.600 -0.115 0.000 1.135 249 S CA -0.453 57.659 58.200 -0.147 0.000 0.858 249 S CB 2.017 65.123 63.200 -0.156 0.000 1.114 249 S HN 1.099 nan 8.310 nan 0.000 0.468 250 A N 1.495 124.243 122.820 -0.119 0.000 2.371 250 A HA 0.769 5.088 4.320 -0.000 0.000 0.311 250 A C -0.672 176.880 177.584 -0.053 0.000 1.068 250 A CA -0.692 51.293 52.037 -0.086 0.000 0.744 250 A CB 0.998 19.927 19.000 -0.119 0.000 1.239 250 A HN 0.742 nan 8.150 nan 0.000 0.435 251 E N 0.028 120.221 120.200 -0.012 0.000 2.250 251 E HA 0.724 5.074 4.350 -0.000 0.000 0.265 251 E C -0.331 176.254 176.600 -0.026 0.000 1.033 251 E CA -0.578 55.802 56.400 -0.033 0.000 0.888 251 E CB 1.985 31.727 29.700 0.070 0.000 1.151 251 E HN 0.955 nan 8.360 nan 0.000 0.412 252 A N 1.313 124.045 122.820 -0.147 0.000 2.555 252 A HA 0.465 4.785 4.320 -0.000 0.000 0.297 252 A C -2.134 175.452 177.584 0.004 0.000 1.060 252 A CA -0.773 51.318 52.037 0.090 0.000 0.710 252 A CB 0.537 19.671 19.000 0.223 0.000 1.282 252 A HN 0.550 nan 8.150 nan 0.000 0.399 253 W N 0.885 122.267 121.300 0.138 0.000 2.671 253 W HA 0.608 5.268 4.660 -0.000 0.000 0.360 253 W C 0.937 177.409 176.519 -0.079 0.000 1.128 253 W CA 0.133 57.529 57.345 0.084 0.000 1.184 253 W CB 1.281 30.749 29.460 0.014 0.000 1.415 253 W HN 1.098 nan 8.180 nan 0.000 0.604 254 G N 1.706 110.559 108.800 0.089 0.000 2.491 254 G HA2 0.323 4.282 3.960 -0.000 0.000 0.238 254 G HA3 0.323 4.282 3.960 -0.000 0.000 0.238 254 G C -0.325 174.227 174.900 -0.579 0.000 1.277 254 G CA -0.542 44.244 45.100 -0.523 0.000 0.851 254 G HN 0.228 nan 8.290 nan 0.000 0.573 255 R N 0.982 120.897 120.500 -0.975 0.000 2.532 255 R HA 0.443 4.783 4.340 -0.000 0.000 0.295 255 R C 1.024 177.127 176.300 -0.329 0.000 0.968 255 R CA -0.312 55.523 56.100 -0.441 0.000 0.916 255 R CB 1.721 31.899 30.300 -0.202 0.000 1.124 255 R HN 0.526 nan 8.270 nan 0.000 0.463 256 A N 2.268 124.992 122.820 -0.160 0.000 2.119 256 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 256 A C 0.373 177.933 177.584 -0.041 0.000 1.153 256 A CA 0.916 52.895 52.037 -0.097 0.000 0.692 256 A CB -0.095 18.866 19.000 -0.065 0.000 0.799 256 A HN 0.612 nan 8.150 nan 0.000 0.458 257 D N 0.000 120.394 120.400 -0.010 0.000 6.856 257 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 257 D CA 0.000 54.033 54.000 0.055 0.000 0.868 257 D CB 0.000 40.846 40.800 0.076 0.000 0.688 257 D HN 0.000 nan 8.370 nan 0.000 0.683