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 1qq2_1_A DATA FIRST_RESID 3 DATA SEQUENCE SGNAKIGHPA PSFKATAVMP DGQFKDISLS DYKGKYVVFF FYPLDFTFVC DATA SEQUENCE PTEIIAFSDR AEEFKKLNCQ VIGASVDSHF SHLAWINTPK KQGGLGPMNI DATA SEQUENCE PLVSDPKRTI AQDYGVLKAD EGISFRGLFI IDDKGILRQI TINDLPVGRS DATA SEQUENCE VDEILRLVQA FQFTDKHGEV CPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.592 174.600 -0.014 0.000 1.055 3 S CA 0.000 58.240 58.200 0.068 0.000 1.107 3 S CB 0.000 63.323 63.200 0.204 0.000 0.593 4 G N 4.347 113.136 108.800 -0.017 0.000 4.608 4 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.352 4 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.352 4 G C 0.362 175.214 174.900 -0.079 0.000 1.395 4 G CA 1.508 46.580 45.100 -0.048 0.000 1.148 4 G HN 0.692 nan 8.290 nan 0.000 0.804 5 N N 1.115 119.733 118.700 -0.136 0.000 2.184 5 N HA 0.563 5.303 4.740 -0.001 0.000 0.234 5 N C 0.005 175.399 175.510 -0.193 0.000 1.282 5 N CA 0.391 53.352 53.050 -0.149 0.000 0.877 5 N CB 1.274 39.674 38.487 -0.145 0.000 1.184 5 N HN 0.780 nan 8.380 nan 0.000 0.510 6 A N 1.247 123.944 122.820 -0.205 0.000 2.260 6 A HA 0.506 4.826 4.320 -0.001 0.000 0.308 6 A C -0.186 177.360 177.584 -0.065 0.000 1.254 6 A CA -0.117 51.806 52.037 -0.190 0.000 0.874 6 A CB 0.492 19.347 19.000 -0.241 0.000 1.153 6 A HN 0.122 nan 8.150 nan 0.000 0.527 7 K N 3.605 123.973 120.400 -0.052 0.000 2.427 7 K HA 0.483 4.803 4.320 -0.001 0.000 0.252 7 K C -0.546 176.085 176.600 0.052 0.000 0.931 7 K CA -0.841 55.413 56.287 -0.055 0.000 0.793 7 K CB 1.032 33.374 32.500 -0.264 0.000 1.211 7 K HN 0.586 nan 8.250 nan 0.000 0.426 8 I N 2.760 123.381 120.570 0.085 0.000 2.932 8 I HA -0.048 4.122 4.170 -0.001 0.000 0.295 8 I C 1.570 177.812 176.117 0.208 0.000 1.227 8 I CA 1.742 63.120 61.300 0.130 0.000 1.429 8 I CB -0.034 38.040 38.000 0.124 0.000 1.339 8 I HN 1.090 nan 8.210 nan 0.000 0.589 9 G N 4.950 113.842 108.800 0.154 0.000 2.196 9 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.268 9 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.268 9 G C 0.372 175.305 174.900 0.057 0.000 0.975 9 G CA 0.203 45.376 45.100 0.123 0.000 0.648 9 G HN 0.778 nan 8.290 nan 0.000 0.538 10 H N -0.037 119.027 119.070 -0.011 0.000 2.731 10 H HA 0.356 4.912 4.556 -0.001 0.000 0.368 10 H C -2.518 172.788 175.328 -0.038 0.000 1.168 10 H CA -2.154 53.880 56.048 -0.023 0.000 1.181 10 H CB 1.984 31.732 29.762 -0.024 0.000 1.743 10 H HN -0.006 nan 8.280 nan 0.000 0.547 11 P HA -0.046 nan 4.420 nan 0.000 0.262 11 P C -0.680 176.614 177.300 -0.009 0.000 1.182 11 P CA 0.155 63.250 63.100 -0.009 0.000 0.761 11 P CB 0.301 31.987 31.700 -0.023 0.000 0.795 12 A N 6.231 129.040 122.820 -0.019 0.000 2.511 12 A HA 0.288 4.608 4.320 -0.001 0.000 0.242 12 A C -1.947 175.602 177.584 -0.058 0.000 1.069 12 A CA -1.032 50.992 52.037 -0.023 0.000 0.763 12 A CB -1.152 17.886 19.000 0.063 0.000 1.001 12 A HN 0.420 nan 8.150 nan 0.000 0.498 13 P HA 0.050 nan 4.420 nan 0.000 0.261 13 P C 0.167 177.512 177.300 0.075 0.000 1.173 13 P CA 0.381 63.390 63.100 -0.153 0.000 0.760 13 P CB 0.461 31.899 31.700 -0.437 0.000 0.783 14 S N 3.267 118.986 115.700 0.030 0.000 2.603 14 S HA 0.689 5.159 4.470 -0.001 0.000 0.268 14 S C -0.331 174.357 174.600 0.146 0.000 1.317 14 S CA -0.353 57.843 58.200 -0.006 0.000 1.012 14 S CB -0.075 63.090 63.200 -0.058 0.000 0.926 14 S HN 0.407 nan 8.310 nan 0.000 0.539 15 F N -1.878 118.071 119.950 -0.002 0.000 2.641 15 F HA 0.730 5.257 4.527 -0.001 0.000 0.308 15 F C -0.986 174.813 175.800 -0.002 0.000 1.105 15 F CA -1.148 56.859 58.000 0.012 0.000 0.964 15 F CB 1.749 40.763 39.000 0.024 0.000 1.294 15 F HN 0.697 nan 8.300 nan 0.000 0.442 16 K N 2.573 123.103 120.400 0.217 0.000 2.613 16 K HA 0.843 5.162 4.320 -0.001 0.000 0.248 16 K C -1.750 174.968 176.600 0.197 0.000 0.959 16 K CA -0.442 55.921 56.287 0.128 0.000 0.855 16 K CB 1.547 34.072 32.500 0.042 0.000 1.143 16 K HN 1.177 nan 8.250 nan 0.000 0.437 17 A N 1.764 124.727 122.820 0.237 0.000 2.564 17 A HA 0.546 4.866 4.320 -0.001 0.000 0.288 17 A C -0.992 176.664 177.584 0.119 0.000 1.164 17 A CA -0.656 51.480 52.037 0.165 0.000 0.712 17 A CB 1.669 20.772 19.000 0.172 0.000 1.303 17 A HN 0.539 nan 8.150 nan 0.000 0.418 18 T N 0.029 114.621 114.554 0.063 0.000 2.806 18 T HA 0.638 4.987 4.350 -0.001 0.000 0.290 18 T C -0.070 174.672 174.700 0.070 0.000 0.966 18 T CA 0.421 62.534 62.100 0.021 0.000 1.060 18 T CB 0.360 69.157 68.868 -0.117 0.000 0.927 18 T HN 1.814 nan 8.240 nan 0.000 0.485 19 A N 4.034 126.916 122.820 0.104 0.000 2.380 19 A HA 0.734 5.054 4.320 -0.001 0.000 0.315 19 A C -0.542 177.156 177.584 0.191 0.000 1.101 19 A CA -0.767 51.352 52.037 0.137 0.000 0.771 19 A CB 1.792 20.870 19.000 0.130 0.000 1.287 19 A HN 0.768 nan 8.150 nan 0.000 0.436 20 V N 4.137 124.166 119.914 0.191 0.000 2.334 20 V HA 0.227 4.347 4.120 -0.001 0.000 0.267 20 V C -0.000 176.152 176.094 0.097 0.000 1.040 20 V CA -0.432 62.004 62.300 0.228 0.000 0.866 20 V CB 0.601 32.572 31.823 0.247 0.000 1.019 20 V HN 0.842 nan 8.190 nan 0.000 0.468 21 M N 6.348 125.990 119.600 0.070 0.000 2.226 21 M HA 0.282 4.761 4.480 -0.001 0.000 0.324 21 M C -1.182 175.133 176.300 0.026 0.000 1.112 21 M CA -2.511 52.817 55.300 0.046 0.000 1.176 21 M CB -0.043 32.580 32.600 0.038 0.000 1.430 21 M HN 0.171 nan 8.290 nan 0.000 0.462 22 P HA -0.178 nan 4.420 nan 0.000 0.216 22 P C 0.574 177.882 177.300 0.012 0.000 1.150 22 P CA 1.425 64.541 63.100 0.026 0.000 0.843 22 P CB -0.055 31.666 31.700 0.036 0.000 0.787 23 D N -1.912 118.490 120.400 0.003 0.000 2.371 23 D HA 0.001 4.641 4.640 -0.001 0.000 0.221 23 D C 1.513 177.789 176.300 -0.039 0.000 0.986 23 D CA 1.182 55.175 54.000 -0.012 0.000 0.899 23 D CB -0.864 39.929 40.800 -0.011 0.000 0.902 23 D HN 0.281 nan 8.370 nan 0.000 0.530 24 G N -0.973 107.794 108.800 -0.056 0.000 2.259 24 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.217 24 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.217 24 G C 0.224 174.975 174.900 -0.249 0.000 1.001 24 G CA -0.127 44.903 45.100 -0.116 0.000 0.627 24 G HN 0.340 nan 8.290 nan 0.000 0.501 25 Q N -0.043 119.641 119.800 -0.193 0.000 2.394 25 Q HA 0.524 4.864 4.340 -0.001 0.000 0.248 25 Q C -0.343 175.520 176.000 -0.228 0.000 0.992 25 Q CA 0.090 55.740 55.803 -0.254 0.000 0.888 25 Q CB 0.425 29.099 28.738 -0.107 0.000 1.257 25 Q HN 0.244 nan 8.270 nan 0.000 0.462 26 F N 1.154 121.071 119.950 -0.054 0.000 2.410 26 F HA 0.397 4.923 4.527 -0.000 0.000 0.349 26 F C 0.656 176.401 175.800 -0.090 0.000 1.117 26 F CA -0.488 57.440 58.000 -0.120 0.000 1.104 26 F CB 0.892 39.725 39.000 -0.277 0.000 1.122 26 F HN 0.199 nan 8.300 nan 0.000 0.483 27 K N 2.364 122.842 120.400 0.130 0.000 2.468 27 K HA 0.325 4.645 4.320 -0.001 0.000 0.252 27 K C -1.626 175.010 176.600 0.061 0.000 0.932 27 K CA -0.757 55.573 56.287 0.071 0.000 0.794 27 K CB 1.433 33.969 32.500 0.061 0.000 1.241 27 K HN 0.414 nan 8.250 nan 0.000 0.428 28 D N 5.165 125.587 120.400 0.037 0.000 2.339 28 D HA 0.216 4.855 4.640 -0.001 0.000 0.241 28 D C 0.140 176.471 176.300 0.051 0.000 1.183 28 D CA -0.006 54.018 54.000 0.040 0.000 0.859 28 D CB 0.552 41.364 40.800 0.019 0.000 1.067 28 D HN 0.482 nan 8.370 nan 0.000 0.484 29 I N -1.585 119.041 120.570 0.093 0.000 2.693 29 I HA 0.632 4.802 4.170 -0.001 0.000 0.303 29 I C -0.269 175.886 176.117 0.063 0.000 1.025 29 I CA -0.694 60.663 61.300 0.095 0.000 1.086 29 I CB 2.112 40.230 38.000 0.198 0.000 1.268 29 I HN -0.066 nan 8.210 nan 0.000 0.440 30 S N 2.912 118.586 115.700 -0.044 0.000 2.568 30 S HA 0.396 4.865 4.470 -0.001 0.000 0.302 30 S C 0.404 174.806 174.600 -0.331 0.000 1.082 30 S CA -0.619 57.446 58.200 -0.225 0.000 1.009 30 S CB 1.946 65.038 63.200 -0.181 0.000 1.069 30 S HN 0.736 nan 8.310 nan 0.000 0.500 31 L N 3.299 124.048 121.223 -0.790 0.000 2.131 31 L HA -0.079 4.261 4.340 -0.001 0.000 0.210 31 L C 2.298 179.048 176.870 -0.200 0.000 1.092 31 L CA 2.207 56.663 54.840 -0.639 0.000 0.759 31 L CB -0.936 40.554 42.059 -0.948 0.000 0.903 31 L HN 0.829 nan 8.230 nan 0.000 0.435 32 S N -1.634 113.931 115.700 -0.225 0.000 2.442 32 S HA -0.181 4.288 4.470 -0.001 0.000 0.236 32 S C 1.587 176.099 174.600 -0.147 0.000 1.007 32 S CA 1.054 59.166 58.200 -0.147 0.000 0.965 32 S CB -0.801 62.316 63.200 -0.138 0.000 0.773 32 S HN 0.504 nan 8.310 nan 0.000 0.504 33 D N 1.104 121.376 120.400 -0.214 0.000 2.221 33 D HA -0.089 4.550 4.640 -0.001 0.000 0.204 33 D C 0.756 176.748 176.300 -0.514 0.000 0.982 33 D CA 1.104 54.870 54.000 -0.389 0.000 0.857 33 D CB -0.425 40.021 40.800 -0.590 0.000 0.934 33 D HN 0.666 nan 8.370 nan 0.000 0.475 34 Y N 0.301 120.548 120.300 -0.089 0.000 2.493 34 Y HA 0.181 4.731 4.550 -0.001 0.000 0.275 34 Y C 0.882 176.751 175.900 -0.052 0.000 1.183 34 Y CA -0.464 57.605 58.100 -0.053 0.000 1.258 34 Y CB -0.186 38.251 38.460 -0.039 0.000 1.108 34 Y HN -0.279 nan 8.280 nan 0.000 0.521 35 K N 0.426 120.826 120.400 0.001 0.000 2.489 35 K HA 0.273 4.593 4.320 -0.001 0.000 0.278 35 K C 1.194 177.794 176.600 -0.001 0.000 1.000 35 K CA 1.361 57.638 56.287 -0.017 0.000 1.012 35 K CB 0.021 32.491 32.500 -0.049 0.000 0.903 35 K HN 0.484 nan 8.250 nan 0.000 0.485 36 G N 2.930 111.737 108.800 0.012 0.000 2.278 36 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.210 36 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.210 36 G C -0.654 174.294 174.900 0.080 0.000 1.000 36 G CA 0.331 45.450 45.100 0.033 0.000 0.635 36 G HN 0.638 nan 8.290 nan 0.000 0.495 37 K N -0.716 119.747 120.400 0.106 0.000 2.495 37 K HA 0.707 5.027 4.320 -0.001 0.000 0.268 37 K C -0.908 175.807 176.600 0.192 0.000 1.008 37 K CA -1.266 55.133 56.287 0.187 0.000 0.882 37 K CB 1.535 34.154 32.500 0.198 0.000 1.443 37 K HN -0.018 nan 8.250 nan 0.000 0.447 38 Y N 0.300 120.663 120.300 0.107 0.000 2.357 38 Y HA 0.287 4.836 4.550 -0.001 0.000 0.340 38 Y C 0.073 176.031 175.900 0.097 0.000 1.260 38 Y CA 0.022 58.185 58.100 0.105 0.000 1.425 38 Y CB 1.309 39.849 38.460 0.134 0.000 1.326 38 Y HN 0.221 nan 8.280 nan 0.000 0.580 39 V N 2.693 122.713 119.914 0.176 0.000 2.623 39 V HA 0.303 4.423 4.120 -0.001 0.000 0.304 39 V C -1.143 175.047 176.094 0.159 0.000 1.054 39 V CA -1.011 61.348 62.300 0.099 0.000 0.882 39 V CB 1.895 33.712 31.823 -0.010 0.000 1.002 39 V HN 0.404 nan 8.190 nan 0.000 0.424 40 V N 5.581 125.561 119.914 0.109 0.000 2.294 40 V HA 0.377 4.497 4.120 -0.001 0.000 0.272 40 V C -0.618 175.529 176.094 0.087 0.000 1.027 40 V CA -0.361 61.988 62.300 0.083 0.000 0.823 40 V CB 1.042 32.805 31.823 -0.099 0.000 1.030 40 V HN 0.685 nan 8.190 nan 0.000 0.457 41 F N 6.789 126.766 119.950 0.045 0.000 2.371 41 F HA 0.550 5.077 4.527 -0.001 0.000 0.363 41 F C -0.678 175.228 175.800 0.176 0.000 1.122 41 F CA -1.555 56.478 58.000 0.055 0.000 1.129 41 F CB 0.834 39.884 39.000 0.084 0.000 1.173 41 F HN 0.405 nan 8.300 nan 0.000 0.489 42 F N 8.237 127.927 119.950 -0.433 0.000 2.347 42 F HA 0.387 4.913 4.527 -0.000 0.000 0.366 42 F C -1.509 174.053 175.800 -0.396 0.000 1.107 42 F CA -1.512 56.257 58.000 -0.384 0.000 1.058 42 F CB 0.377 39.076 39.000 -0.502 0.000 1.236 42 F HN 0.325 nan 8.300 nan 0.000 0.456 43 F N 7.874 127.352 119.950 -0.787 0.000 2.411 43 F HA 0.404 4.931 4.527 -0.001 0.000 0.355 43 F C -0.897 174.434 175.800 -0.781 0.000 1.117 43 F CA -0.527 57.016 58.000 -0.761 0.000 1.139 43 F CB 0.435 39.126 39.000 -0.515 0.000 1.120 43 F HN 0.499 nan 8.300 nan 0.000 0.493 44 Y N 4.584 124.629 120.300 -0.425 0.000 2.602 44 Y HA 0.579 5.129 4.550 -0.001 0.000 0.342 44 Y C -2.509 173.350 175.900 -0.069 0.000 1.029 44 Y CA -3.039 54.858 58.100 -0.337 0.000 1.080 44 Y CB 0.318 38.542 38.460 -0.394 0.000 1.284 44 Y HN 0.260 nan 8.280 nan 0.000 0.485 45 P HA -0.077 nan 4.420 nan 0.000 0.213 45 P C -0.619 176.642 177.300 -0.066 0.000 1.170 45 P CA 1.697 64.778 63.100 -0.032 0.000 0.898 45 P CB 0.410 32.119 31.700 0.015 0.000 0.787 46 L N -2.841 118.409 121.223 0.045 0.000 2.540 46 L HA 0.290 4.630 4.340 -0.001 0.000 0.256 46 L C 0.513 177.478 176.870 0.158 0.000 1.001 46 L CA -0.793 54.061 54.840 0.024 0.000 0.843 46 L CB 1.939 43.986 42.059 -0.018 0.000 1.436 46 L HN -0.302 nan 8.230 nan 0.000 0.410 47 D N 0.521 120.957 120.400 0.061 0.000 2.103 47 D HA -0.072 4.567 4.640 -0.001 0.000 0.199 47 D C 0.381 176.496 176.300 -0.309 0.000 0.978 47 D CA 1.408 55.424 54.000 0.027 0.000 0.829 47 D CB 0.135 40.977 40.800 0.070 0.000 0.981 47 D HN 0.232 nan 8.370 nan 0.000 0.464 48 F N 2.343 121.797 119.950 -0.827 0.000 2.541 48 F HA 0.161 4.688 4.527 -0.001 0.000 0.378 48 F C 0.372 175.986 175.800 -0.310 0.000 1.068 48 F CA -0.101 57.392 58.000 -0.846 0.000 1.199 48 F CB 0.380 38.673 39.000 -1.178 0.000 1.091 48 F HN -0.237 nan 8.300 nan 0.000 0.555 49 T N 3.493 117.402 114.554 -1.075 0.000 2.907 49 T HA 0.415 4.764 4.350 -0.001 0.000 0.292 49 T C -0.191 174.078 174.700 -0.718 0.000 1.043 49 T CA -0.512 61.196 62.100 -0.652 0.000 1.003 49 T CB 1.731 70.420 68.868 -0.298 0.000 1.084 49 T HN 0.594 nan 8.240 nan 0.000 0.483 50 F N 0.705 120.378 119.950 -0.460 0.000 2.549 50 F HA 0.330 4.856 4.527 -0.000 0.000 0.275 50 F C 1.751 177.474 175.800 -0.127 0.000 0.990 50 F CA 0.144 58.001 58.000 -0.239 0.000 1.274 50 F CB -0.196 38.781 39.000 -0.039 0.000 1.064 50 F HN 0.436 nan 8.300 nan 0.000 0.715 51 V N -0.442 119.449 119.914 -0.037 0.000 2.256 51 V HA -0.095 4.024 4.120 -0.001 0.000 0.240 51 V C 0.844 176.875 176.094 -0.106 0.000 1.036 51 V CA 1.036 63.282 62.300 -0.091 0.000 1.008 51 V CB -0.486 31.341 31.823 0.006 0.000 0.648 51 V HN 0.287 nan 8.190 nan 0.000 0.453 52 C N -1.037 118.218 119.300 -0.075 0.000 2.822 52 C HA 0.603 5.062 4.460 -0.001 0.000 0.341 52 C C -2.515 172.423 174.990 -0.087 0.000 1.301 52 C CA -1.162 57.813 59.018 -0.071 0.000 1.706 52 C CB 1.117 28.834 27.740 -0.037 0.000 2.178 52 C HN 0.293 nan 8.230 nan 0.000 0.481 53 P HA 0.168 nan 4.420 nan 0.000 0.271 53 P C -0.512 176.743 177.300 -0.075 0.000 1.216 53 P CA 0.232 63.284 63.100 -0.080 0.000 0.776 53 P CB 0.166 31.829 31.700 -0.061 0.000 0.881 54 T N 2.524 117.018 114.554 -0.100 0.000 2.866 54 T HA -0.059 4.291 4.350 -0.001 0.000 0.293 54 T C 1.370 176.014 174.700 -0.094 0.000 1.005 54 T CA 0.325 62.352 62.100 -0.121 0.000 1.162 54 T CB 0.002 68.757 68.868 -0.189 0.000 0.968 54 T HN 0.455 nan 8.240 nan 0.000 0.530 55 E N 1.326 121.525 120.200 -0.000 0.000 2.267 55 E HA -0.146 4.204 4.350 -0.001 0.000 0.197 55 E C 1.864 178.572 176.600 0.180 0.000 0.998 55 E CA 0.486 56.966 56.400 0.134 0.000 0.830 55 E CB -0.106 29.817 29.700 0.370 0.000 0.751 55 E HN 0.563 nan 8.360 nan 0.000 0.491 56 I N 1.026 121.630 120.570 0.056 0.000 2.493 56 I HA -0.199 3.970 4.170 -0.001 0.000 0.254 56 I C 1.834 178.012 176.117 0.102 0.000 1.160 56 I CA 0.896 62.264 61.300 0.113 0.000 1.445 56 I CB -0.002 37.809 38.000 -0.314 0.000 1.086 56 I HN 0.036 nan 8.210 nan 0.000 0.433 57 I N 0.614 121.176 120.570 -0.014 0.000 2.208 57 I HA -0.327 3.843 4.170 -0.001 0.000 0.245 57 I C 2.545 178.650 176.117 -0.020 0.000 1.097 57 I CA 1.471 62.764 61.300 -0.012 0.000 1.363 57 I CB -0.684 37.295 38.000 -0.033 0.000 1.051 57 I HN 0.273 nan 8.210 nan 0.000 0.413 58 A N 0.183 122.945 122.820 -0.096 0.000 2.070 58 A HA -0.176 4.144 4.320 -0.001 0.000 0.220 58 A C 2.021 179.455 177.584 -0.250 0.000 1.159 58 A CA 1.463 53.375 52.037 -0.208 0.000 0.656 58 A CB -0.855 17.944 19.000 -0.335 0.000 0.800 58 A HN 0.390 nan 8.150 nan 0.000 0.453 59 F N -0.807 119.091 119.950 -0.086 0.000 2.219 59 F HA -0.043 4.484 4.527 -0.001 0.000 0.294 59 F C 2.889 178.667 175.800 -0.036 0.000 1.086 59 F CA 1.228 59.170 58.000 -0.097 0.000 1.330 59 F CB -0.355 38.492 39.000 -0.256 0.000 1.047 59 F HN 0.251 nan 8.300 nan 0.000 0.495 60 S N 0.209 115.996 115.700 0.145 0.000 2.359 60 S HA -0.211 4.258 4.470 -0.001 0.000 0.224 60 S C 1.816 176.463 174.600 0.079 0.000 1.035 60 S CA 1.988 60.243 58.200 0.091 0.000 1.018 60 S CB -0.465 62.769 63.200 0.057 0.000 0.876 60 S HN 0.266 nan 8.310 nan 0.000 0.448 61 D N 0.787 121.216 120.400 0.048 0.000 2.182 61 D HA -0.051 4.588 4.640 -0.001 0.000 0.201 61 D C 1.616 177.947 176.300 0.052 0.000 0.986 61 D CA 1.031 55.050 54.000 0.031 0.000 0.847 61 D CB -0.186 40.611 40.800 -0.005 0.000 0.942 61 D HN 0.482 nan 8.370 nan 0.000 0.467 62 R N -0.045 120.510 120.500 0.092 0.000 2.586 62 R HA 0.417 4.756 4.340 -0.001 0.000 0.336 62 R C 1.562 178.027 176.300 0.275 0.000 1.060 62 R CA 0.040 56.222 56.100 0.136 0.000 1.079 62 R CB 0.609 30.968 30.300 0.099 0.000 1.317 62 R HN -0.021 nan 8.270 nan 0.000 0.568 63 A N 1.495 124.464 122.820 0.249 0.000 1.997 63 A HA -0.254 4.066 4.320 -0.001 0.000 0.221 63 A C 1.919 179.655 177.584 0.254 0.000 1.172 63 A CA 1.540 53.744 52.037 0.279 0.000 0.645 63 A CB -0.175 18.920 19.000 0.159 0.000 0.813 63 A HN 0.380 nan 8.150 nan 0.000 0.454 64 E N -0.725 119.569 120.200 0.157 0.000 2.152 64 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 64 E C 1.944 178.587 176.600 0.072 0.000 0.983 64 E CA 1.005 57.468 56.400 0.104 0.000 0.818 64 E CB -0.072 29.665 29.700 0.061 0.000 0.758 64 E HN 0.770 nan 8.360 nan 0.000 0.467 65 E N -0.388 119.828 120.200 0.026 0.000 2.153 65 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 65 E C 1.658 178.141 176.600 -0.195 0.000 0.988 65 E CA 0.849 57.177 56.400 -0.121 0.000 0.811 65 E CB -0.053 29.509 29.700 -0.229 0.000 0.746 65 E HN 0.256 nan 8.360 nan 0.000 0.466 66 F N 1.212 121.198 119.950 0.059 0.000 2.163 66 F HA -0.091 4.436 4.527 -0.001 0.000 0.297 66 F C 2.420 178.262 175.800 0.070 0.000 1.094 66 F CA 0.988 59.034 58.000 0.077 0.000 1.290 66 F CB -0.089 38.976 39.000 0.108 0.000 1.017 66 F HN -0.149 nan 8.300 nan 0.000 0.483 67 K N 0.578 121.113 120.400 0.224 0.000 2.063 67 K HA -0.200 4.119 4.320 -0.001 0.000 0.208 67 K C 2.048 178.705 176.600 0.096 0.000 1.048 67 K CA 1.229 57.607 56.287 0.152 0.000 0.928 67 K CB 0.019 32.594 32.500 0.125 0.000 0.713 67 K HN -0.032 nan 8.250 nan 0.000 0.442 68 K N 0.569 121.002 120.400 0.055 0.000 2.211 68 K HA -0.111 4.208 4.320 -0.001 0.000 0.204 68 K C 1.429 178.038 176.600 0.015 0.000 1.047 68 K CA 1.011 57.310 56.287 0.021 0.000 0.935 68 K CB -0.073 32.419 32.500 -0.013 0.000 0.728 68 K HN 0.292 nan 8.250 nan 0.000 0.452 69 L N 1.289 122.522 121.223 0.016 0.000 2.912 69 L HA 0.158 4.498 4.340 -0.001 0.000 0.240 69 L C 0.322 177.221 176.870 0.049 0.000 1.262 69 L CA -0.240 54.602 54.840 0.002 0.000 1.058 69 L CB -0.703 41.329 42.059 -0.046 0.000 1.383 69 L HN 0.315 nan 8.230 nan 0.000 0.512 70 N N 0.479 119.231 118.700 0.086 0.000 2.721 70 N HA -0.245 4.495 4.740 -0.001 0.000 0.249 70 N C -0.543 175.088 175.510 0.201 0.000 1.072 70 N CA 0.382 53.510 53.050 0.130 0.000 0.710 70 N CB -0.538 38.021 38.487 0.119 0.000 0.993 70 N HN 0.455 nan 8.380 nan 0.000 0.547 71 C N 1.474 120.905 119.300 0.219 0.000 2.482 71 C HA 0.511 4.970 4.460 -0.001 0.000 0.317 71 C C -0.075 175.067 174.990 0.254 0.000 1.197 71 C CA -0.603 58.590 59.018 0.291 0.000 1.432 71 C CB 1.776 29.732 27.740 0.360 0.000 2.062 71 C HN 0.527 nan 8.230 nan 0.000 0.471 72 Q N 3.850 123.758 119.800 0.180 0.000 2.290 72 Q HA 0.642 4.982 4.340 -0.001 0.000 0.259 72 Q C -1.045 174.938 176.000 -0.029 0.000 0.941 72 Q CA -0.197 55.651 55.803 0.075 0.000 0.912 72 Q CB 1.505 30.246 28.738 0.005 0.000 1.244 72 Q HN 0.697 nan 8.270 nan 0.000 0.441 73 V N 6.236 126.104 119.914 -0.077 0.000 2.465 73 V HA 0.470 4.590 4.120 -0.001 0.000 0.279 73 V C -0.026 175.988 176.094 -0.133 0.000 1.045 73 V CA -0.419 61.762 62.300 -0.199 0.000 0.938 73 V CB 1.134 32.741 31.823 -0.361 0.000 0.986 73 V HN 0.755 nan 8.190 nan 0.000 0.467 74 I N 3.785 124.304 120.570 -0.084 0.000 2.447 74 I HA 0.559 4.729 4.170 -0.001 0.000 0.287 74 I C 0.659 176.776 176.117 -0.000 0.000 1.023 74 I CA -0.355 60.946 61.300 0.002 0.000 1.083 74 I CB 1.952 40.023 38.000 0.117 0.000 1.245 74 I HN 0.708 nan 8.210 nan 0.000 0.434 75 G N 4.069 112.843 108.800 -0.044 0.000 2.502 75 G HA2 0.842 4.802 3.960 -0.001 0.000 0.305 75 G HA3 0.842 4.802 3.960 -0.001 0.000 0.305 75 G C -1.011 173.740 174.900 -0.248 0.000 1.190 75 G CA -0.432 44.630 45.100 -0.063 0.000 0.933 75 G HN 0.828 nan 8.290 nan 0.000 0.503 76 A N -0.412 122.093 122.820 -0.525 0.000 2.594 76 A HA 0.838 5.158 4.320 -0.001 0.000 0.296 76 A C -0.323 176.376 177.584 -1.474 0.000 1.061 76 A CA 0.179 51.640 52.037 -0.961 0.000 0.689 76 A CB 1.306 19.469 19.000 -1.395 0.000 1.280 76 A HN 2.254 nan 8.150 nan 0.000 0.406 77 S N -0.468 114.600 115.700 -1.053 0.000 2.611 77 S HA 0.522 4.992 4.470 -0.001 0.000 0.268 77 S C 0.439 174.816 174.600 -0.372 0.000 1.156 77 S CA 0.048 57.757 58.200 -0.819 0.000 0.817 77 S CB 0.725 63.425 63.200 -0.833 0.000 1.122 77 S HN 2.100 nan 8.310 nan 0.000 0.466 78 V N -1.290 118.532 119.914 -0.154 0.000 3.541 78 V HA 0.214 4.334 4.120 -0.001 0.000 0.272 78 V C 0.269 176.266 176.094 -0.162 0.000 1.215 78 V CA 0.483 62.730 62.300 -0.089 0.000 1.176 78 V CB -1.428 30.374 31.823 -0.034 0.000 0.854 78 V HN 0.739 nan 8.190 nan 0.000 0.496 79 D N 2.562 122.791 120.400 -0.285 0.000 2.414 79 D HA 0.187 4.827 4.640 -0.001 0.000 0.242 79 D C 0.752 176.823 176.300 -0.381 0.000 1.129 79 D CA 0.890 54.685 54.000 -0.342 0.000 0.885 79 D CB 1.628 42.106 40.800 -0.536 0.000 1.198 79 D HN 0.681 nan 8.370 nan 0.000 0.437 80 S N 1.096 116.658 115.700 -0.230 0.000 2.614 80 S HA 0.025 4.495 4.470 -0.001 0.000 0.265 80 S C 1.328 175.768 174.600 -0.268 0.000 1.303 80 S CA -0.327 57.737 58.200 -0.227 0.000 1.000 80 S CB 0.705 63.792 63.200 -0.188 0.000 0.935 80 S HN 0.631 nan 8.310 nan 0.000 0.551 81 H N 0.217 119.117 119.070 -0.284 0.000 2.422 81 H HA -0.039 4.517 4.556 -0.001 0.000 0.298 81 H C 1.193 176.363 175.328 -0.264 0.000 1.098 81 H CA 1.729 57.589 56.048 -0.313 0.000 1.315 81 H CB -0.714 28.637 29.762 -0.684 0.000 1.382 81 H HN 0.574 nan 8.280 nan 0.000 0.523 82 F N 1.443 121.126 119.950 -0.446 0.000 2.113 82 F HA -0.171 4.355 4.527 -0.001 0.000 0.297 82 F C 2.945 178.737 175.800 -0.013 0.000 1.103 82 F CA 1.104 59.019 58.000 -0.142 0.000 1.248 82 F CB -0.365 38.493 39.000 -0.237 0.000 0.999 82 F HN 0.407 nan 8.300 nan 0.000 0.475 83 S N -0.885 114.893 115.700 0.130 0.000 2.382 83 S HA -0.247 4.223 4.470 -0.001 0.000 0.228 83 S C 1.878 176.677 174.600 0.331 0.000 1.027 83 S CA 1.375 59.684 58.200 0.181 0.000 0.991 83 S CB -0.794 62.530 63.200 0.206 0.000 0.823 83 S HN 0.350 nan 8.310 nan 0.000 0.469 84 H N 1.242 120.464 119.070 0.253 0.000 2.290 84 H HA 0.044 4.599 4.556 -0.001 0.000 0.298 84 H C 2.162 177.648 175.328 0.264 0.000 1.087 84 H CA 1.625 57.841 56.048 0.279 0.000 1.291 84 H CB -0.827 29.057 29.762 0.203 0.000 1.369 84 H HN 0.364 nan 8.280 nan 0.000 0.492 85 L N 0.674 122.132 121.223 0.391 0.000 2.017 85 L HA -0.107 4.232 4.340 -0.001 0.000 0.208 85 L C 2.545 179.519 176.870 0.173 0.000 1.073 85 L CA 1.950 56.968 54.840 0.296 0.000 0.745 85 L CB -1.092 41.203 42.059 0.393 0.000 0.894 85 L HN 0.234 nan 8.230 nan 0.000 0.432 86 A N -1.383 121.493 122.820 0.093 0.000 1.917 86 A HA -0.274 4.046 4.320 -0.001 0.000 0.219 86 A C 2.072 179.493 177.584 -0.272 0.000 1.182 86 A CA 2.130 54.081 52.037 -0.143 0.000 0.633 86 A CB -1.333 17.492 19.000 -0.291 0.000 0.819 86 A HN 0.681 nan 8.150 nan 0.000 0.448 87 W N -0.721 120.686 121.300 0.178 0.000 2.576 87 W HA 0.142 4.802 4.660 -0.001 0.000 0.270 87 W C 1.947 178.555 176.519 0.148 0.000 1.255 87 W CA 0.269 57.720 57.345 0.177 0.000 1.314 87 W CB -0.160 29.429 29.460 0.216 0.000 1.101 87 W HN 0.216 nan 8.180 nan 0.000 0.595 88 I N 0.351 121.095 120.570 0.291 0.000 2.315 88 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 88 I C 0.758 176.956 176.117 0.135 0.000 1.117 88 I CA 1.343 62.762 61.300 0.197 0.000 1.404 88 I CB -0.483 37.611 38.000 0.157 0.000 1.071 88 I HN -0.050 nan 8.210 nan 0.000 0.419 89 N N 0.030 118.787 118.700 0.096 0.000 2.410 89 N HA 0.061 4.800 4.740 -0.001 0.000 0.231 89 N C -0.697 174.833 175.510 0.035 0.000 1.172 89 N CA 0.080 53.160 53.050 0.051 0.000 0.849 89 N CB 0.306 38.808 38.487 0.025 0.000 1.116 89 N HN 0.103 nan 8.380 nan 0.000 0.485 90 T N 1.686 116.296 114.554 0.092 0.000 2.881 90 T HA 0.273 4.623 4.350 -0.001 0.000 0.291 90 T C -2.652 172.149 174.700 0.169 0.000 0.990 90 T CA -1.439 60.734 62.100 0.122 0.000 0.976 90 T CB 2.174 71.156 68.868 0.191 0.000 0.970 90 T HN -0.065 nan 8.240 nan 0.000 0.438 91 P HA 0.114 nan 4.420 nan 0.000 0.266 91 P C 0.634 178.008 177.300 0.124 0.000 1.195 91 P CA -0.163 63.002 63.100 0.109 0.000 0.768 91 P CB 1.033 32.782 31.700 0.081 0.000 0.838 92 K N 2.270 122.723 120.400 0.088 0.000 2.173 92 K HA -0.212 4.108 4.320 -0.001 0.000 0.207 92 K C 1.614 178.242 176.600 0.047 0.000 1.046 92 K CA 2.059 58.383 56.287 0.062 0.000 0.929 92 K CB -0.339 32.179 32.500 0.030 0.000 0.720 92 K HN 0.515 nan 8.250 nan 0.000 0.453 93 K N 0.469 120.900 120.400 0.051 0.000 2.439 93 K HA -0.056 4.263 4.320 -0.001 0.000 0.197 93 K C 1.219 177.861 176.600 0.070 0.000 1.041 93 K CA 0.846 57.156 56.287 0.039 0.000 0.970 93 K CB 0.195 32.715 32.500 0.032 0.000 0.773 93 K HN -0.010 nan 8.250 nan 0.000 0.479 94 Q N 0.179 120.052 119.800 0.123 0.000 2.204 94 Q HA 0.235 4.574 4.340 -0.001 0.000 0.209 94 Q C 0.742 176.908 176.000 0.276 0.000 0.861 94 Q CA 0.574 56.499 55.803 0.204 0.000 0.971 94 Q CB 0.866 29.743 28.738 0.231 0.000 1.095 94 Q HN 0.553 nan 8.270 nan 0.000 0.486 95 G N -0.095 108.772 108.800 0.112 0.000 2.176 95 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.253 95 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.253 95 G C 0.567 175.459 174.900 -0.013 0.000 0.979 95 G CA 0.009 45.057 45.100 -0.086 0.000 0.641 95 G HN 0.604 nan 8.290 nan 0.000 0.530 96 G N -0.955 107.997 108.800 0.252 0.000 2.508 96 G HA2 0.581 4.540 3.960 -0.001 0.000 0.278 96 G HA3 0.581 4.540 3.960 -0.001 0.000 0.278 96 G C 1.169 176.193 174.900 0.206 0.000 1.389 96 G CA -0.069 45.273 45.100 0.404 0.000 1.050 96 G HN 0.469 nan 8.290 nan 0.000 0.522 97 L N -0.115 121.255 121.223 0.246 0.000 2.316 97 L HA 0.329 4.669 4.340 -0.001 0.000 0.207 97 L C 1.568 178.502 176.870 0.106 0.000 1.070 97 L CA 0.800 55.724 54.840 0.141 0.000 0.820 97 L CB -0.686 41.471 42.059 0.164 0.000 0.992 97 L HN 0.964 nan 8.230 nan 0.000 0.466 98 G N 0.207 109.084 108.800 0.127 0.000 2.795 98 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.664 98 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.664 98 G C -2.696 172.251 174.900 0.079 0.000 1.381 98 G CA -1.146 44.007 45.100 0.090 0.000 0.853 98 G HN -0.021 nan 8.290 nan 0.000 0.545 99 P HA 0.233 nan 4.420 nan 0.000 0.266 99 P C 0.197 177.527 177.300 0.049 0.000 1.186 99 P CA 0.450 63.581 63.100 0.052 0.000 0.767 99 P CB 0.318 32.042 31.700 0.040 0.000 0.820 100 M N 2.396 122.024 119.600 0.046 0.000 2.464 100 M HA 0.241 4.720 4.480 -0.001 0.000 0.308 100 M C 0.510 176.834 176.300 0.039 0.000 1.127 100 M CA -0.116 55.208 55.300 0.041 0.000 0.913 100 M CB 1.612 34.233 32.600 0.035 0.000 1.689 100 M HN 0.262 nan 8.290 nan 0.000 0.445 101 N N 1.440 120.166 118.700 0.043 0.000 2.236 101 N HA 0.226 4.966 4.740 -0.001 0.000 0.196 101 N C -0.144 175.397 175.510 0.051 0.000 1.114 101 N CA 0.006 53.085 53.050 0.049 0.000 0.859 101 N CB 0.915 39.436 38.487 0.058 0.000 0.982 101 N HN 0.523 nan 8.380 nan 0.000 0.493 102 I N -2.822 117.772 120.570 0.040 0.000 2.934 102 I HA 0.645 4.814 4.170 -0.001 0.000 0.306 102 I C -3.008 173.121 176.117 0.020 0.000 1.110 102 I CA -2.566 58.752 61.300 0.030 0.000 1.019 102 I CB 2.056 40.062 38.000 0.010 0.000 1.227 102 I HN -0.275 nan 8.210 nan 0.000 0.434 103 P HA 0.347 nan 4.420 nan 0.000 0.275 103 P C -1.144 176.145 177.300 -0.017 0.000 1.228 103 P CA -0.246 62.870 63.100 0.028 0.000 0.786 103 P CB 1.379 33.122 31.700 0.072 0.000 0.927 104 L N 2.631 123.813 121.223 -0.069 0.000 2.316 104 L HA 0.326 4.666 4.340 -0.001 0.000 0.280 104 L C 0.225 177.013 176.870 -0.135 0.000 1.006 104 L CA -1.167 53.543 54.840 -0.216 0.000 0.836 104 L CB 1.824 43.534 42.059 -0.582 0.000 1.221 104 L HN 0.096 nan 8.230 nan 0.000 0.418 105 V N 2.044 121.922 119.914 -0.060 0.000 2.775 105 V HA 0.176 4.296 4.120 -0.001 0.000 0.299 105 V C 0.562 176.700 176.094 0.073 0.000 1.062 105 V CA -0.021 62.285 62.300 0.010 0.000 1.063 105 V CB 1.575 33.368 31.823 -0.050 0.000 0.994 105 V HN 0.764 nan 8.190 nan 0.000 0.483 106 S N 2.391 118.144 115.700 0.090 0.000 2.451 106 S HA 0.393 4.862 4.470 -0.001 0.000 0.301 106 S C -0.254 174.325 174.600 -0.036 0.000 1.116 106 S CA -0.400 57.816 58.200 0.027 0.000 1.093 106 S CB 1.130 64.358 63.200 0.047 0.000 1.017 106 S HN 0.877 nan 8.310 nan 0.000 0.482 107 D N 2.500 122.858 120.400 -0.070 0.000 2.739 107 D HA 0.295 4.934 4.640 -0.001 0.000 0.335 107 D C -1.648 174.648 176.300 -0.006 0.000 1.216 107 D CA -1.743 52.258 54.000 0.002 0.000 0.808 107 D CB 0.745 41.612 40.800 0.111 0.000 1.121 107 D HN 0.203 nan 8.370 nan 0.000 0.499 108 P HA -0.078 nan 4.420 nan 0.000 0.229 108 P C 0.940 178.230 177.300 -0.016 0.000 1.160 108 P CA 0.447 63.526 63.100 -0.035 0.000 0.777 108 P CB 0.485 32.157 31.700 -0.047 0.000 0.814 109 K N -0.392 120.008 120.400 -0.000 0.000 2.426 109 K HA 0.096 4.415 4.320 -0.001 0.000 0.193 109 K C 0.754 177.357 176.600 0.004 0.000 1.028 109 K CA -0.140 56.149 56.287 0.004 0.000 1.047 109 K CB -0.298 32.209 32.500 0.013 0.000 0.821 109 K HN -0.099 nan 8.250 nan 0.000 0.513 110 R N -0.832 119.676 120.500 0.013 0.000 4.000 110 R HA -0.155 4.185 4.340 -0.001 0.000 0.362 110 R C 1.214 177.519 176.300 0.009 0.000 1.183 110 R CA 1.379 57.482 56.100 0.006 0.000 1.011 110 R CB -3.083 27.200 30.300 -0.028 0.000 1.501 110 R HN 0.487 nan 8.270 nan 0.000 0.553 111 T N -2.851 111.723 114.554 0.033 0.000 2.821 111 T HA 0.005 4.354 4.350 -0.001 0.000 0.267 111 T C 1.789 176.531 174.700 0.071 0.000 1.046 111 T CA 1.413 63.538 62.100 0.041 0.000 1.139 111 T CB -0.145 68.753 68.868 0.050 0.000 0.871 111 T HN 0.354 nan 8.240 nan 0.000 0.454 112 I N 1.910 122.548 120.570 0.113 0.000 2.286 112 I HA 0.001 4.171 4.170 -0.001 0.000 0.245 112 I C 3.232 179.419 176.117 0.116 0.000 1.104 112 I CA 0.948 62.361 61.300 0.188 0.000 1.397 112 I CB -0.673 37.442 38.000 0.192 0.000 1.072 112 I HN 0.296 nan 8.210 nan 0.000 0.417 113 A N 0.510 123.273 122.820 -0.094 0.000 1.940 113 A HA -0.273 4.047 4.320 -0.001 0.000 0.219 113 A C 2.290 179.754 177.584 -0.199 0.000 1.176 113 A CA 1.746 53.487 52.037 -0.493 0.000 0.631 113 A CB -0.617 18.100 19.000 -0.472 0.000 0.814 113 A HN 0.480 nan 8.150 nan 0.000 0.446 114 Q N -0.518 119.232 119.800 -0.083 0.000 1.990 114 Q HA -0.178 4.162 4.340 -0.001 0.000 0.200 114 Q C 1.544 177.526 176.000 -0.031 0.000 0.980 114 Q CA 1.458 57.232 55.803 -0.048 0.000 0.832 114 Q CB -0.295 28.424 28.738 -0.031 0.000 0.897 114 Q HN 0.598 nan 8.270 nan 0.000 0.427 115 D N -0.319 120.079 120.400 -0.003 0.000 2.265 115 D HA -0.162 4.478 4.640 -0.001 0.000 0.208 115 D C 0.966 177.125 176.300 -0.234 0.000 0.977 115 D CA 1.249 55.202 54.000 -0.078 0.000 0.871 115 D CB -0.084 40.694 40.800 -0.037 0.000 0.925 115 D HN 0.331 nan 8.370 nan 0.000 0.485 116 Y N -0.284 119.934 120.300 -0.137 0.000 2.457 116 Y HA 0.296 4.846 4.550 -0.001 0.000 0.263 116 Y C 1.703 177.584 175.900 -0.032 0.000 1.164 116 Y CA 0.070 58.051 58.100 -0.198 0.000 1.274 116 Y CB 0.424 38.644 38.460 -0.400 0.000 1.097 116 Y HN -0.016 nan 8.280 nan 0.000 0.523 117 G N 0.889 109.707 108.800 0.030 0.000 2.283 117 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.280 117 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.280 117 G C 0.655 175.627 174.900 0.121 0.000 1.029 117 G CA 0.775 45.913 45.100 0.062 0.000 0.840 117 G HN 0.611 nan 8.290 nan 0.000 0.505 118 V N -2.860 117.079 119.914 0.042 0.000 3.319 118 V HA 0.559 4.679 4.120 -0.001 0.000 0.317 118 V C 1.065 177.092 176.094 -0.113 0.000 1.411 118 V CA -0.389 61.958 62.300 0.078 0.000 1.112 118 V CB 0.394 32.230 31.823 0.022 0.000 1.031 118 V HN 0.375 nan 8.190 nan 0.000 0.448 119 L N 2.332 123.460 121.223 -0.159 0.000 2.367 119 L HA 0.371 4.711 4.340 -0.001 0.000 0.275 119 L C 0.602 177.294 176.870 -0.298 0.000 1.129 119 L CA -0.020 54.675 54.840 -0.242 0.000 0.839 119 L CB 1.090 43.051 42.059 -0.162 0.000 1.133 119 L HN 0.329 nan 8.230 nan 0.000 0.453 120 K N 2.588 122.693 120.400 -0.491 0.000 2.355 120 K HA 0.095 4.415 4.320 -0.001 0.000 0.270 120 K C 0.854 177.325 176.600 -0.215 0.000 1.003 120 K CA 0.164 56.133 56.287 -0.530 0.000 0.957 120 K CB 1.197 33.363 32.500 -0.557 0.000 0.939 120 K HN 0.774 nan 8.250 nan 0.000 0.482 121 A N 2.680 125.435 122.820 -0.108 0.000 1.873 121 A HA -0.196 4.124 4.320 -0.001 0.000 0.215 121 A C 1.605 179.160 177.584 -0.049 0.000 1.186 121 A CA 2.016 54.028 52.037 -0.042 0.000 0.616 121 A CB -0.304 18.702 19.000 0.010 0.000 0.823 121 A HN 0.931 nan 8.150 nan 0.000 0.442 122 D N 0.202 120.570 120.400 -0.055 0.000 2.201 122 D HA -0.046 4.593 4.640 -0.001 0.000 0.209 122 D C 0.826 177.090 176.300 -0.059 0.000 0.961 122 D CA 0.967 54.940 54.000 -0.045 0.000 0.861 122 D CB -0.515 40.266 40.800 -0.032 0.000 0.997 122 D HN 0.725 nan 8.370 nan 0.000 0.486 123 E N -0.484 119.665 120.200 -0.085 0.000 2.299 123 E HA 0.544 4.894 4.350 -0.001 0.000 0.260 123 E C 0.339 176.872 176.600 -0.111 0.000 0.944 123 E CA -1.129 55.219 56.400 -0.087 0.000 0.815 123 E CB 1.404 31.054 29.700 -0.084 0.000 1.252 123 E HN -0.008 nan 8.360 nan 0.000 0.418 124 G N 1.576 110.321 108.800 -0.092 0.000 3.414 124 G HA2 0.302 4.262 3.960 -0.001 0.000 0.258 124 G HA3 0.302 4.262 3.960 -0.001 0.000 0.258 124 G C 0.165 175.000 174.900 -0.109 0.000 1.348 124 G CA -0.085 44.959 45.100 -0.095 0.000 1.319 124 G HN 0.484 nan 8.290 nan 0.000 0.555 125 I N -2.868 117.615 120.570 -0.146 0.000 2.892 125 I HA 0.776 4.946 4.170 -0.001 0.000 0.306 125 I C 0.196 176.170 176.117 -0.238 0.000 1.078 125 I CA -1.185 60.028 61.300 -0.145 0.000 1.032 125 I CB 2.124 40.058 38.000 -0.110 0.000 1.229 125 I HN -0.028 nan 8.210 nan 0.000 0.435 126 S N 2.657 118.233 115.700 -0.207 0.000 2.686 126 S HA 0.615 5.084 4.470 -0.001 0.000 0.270 126 S C -0.193 174.254 174.600 -0.254 0.000 1.194 126 S CA -0.521 57.504 58.200 -0.293 0.000 0.990 126 S CB 0.713 63.743 63.200 -0.283 0.000 1.029 126 S HN 0.557 nan 8.310 nan 0.000 0.560 127 F N 0.089 119.987 119.950 -0.086 0.000 2.272 127 F HA 0.552 5.078 4.527 -0.001 0.000 0.316 127 F C 1.044 176.810 175.800 -0.057 0.000 1.068 127 F CA -1.197 56.775 58.000 -0.047 0.000 1.114 127 F CB 0.645 39.623 39.000 -0.038 0.000 1.611 127 F HN 0.312 nan 8.300 nan 0.000 0.519 128 R N 0.058 120.676 120.500 0.196 0.000 2.215 128 R HA 0.402 4.741 4.340 -0.001 0.000 0.337 128 R C -0.497 175.810 176.300 0.012 0.000 1.010 128 R CA -0.262 55.855 56.100 0.029 0.000 0.871 128 R CB 0.792 31.174 30.300 0.138 0.000 1.134 128 R HN 0.645 nan 8.270 nan 0.000 0.477 129 G N 2.741 111.491 108.800 -0.083 0.000 2.422 129 G HA2 0.478 4.438 3.960 -0.001 0.000 0.317 129 G HA3 0.478 4.438 3.960 -0.001 0.000 0.317 129 G C -1.354 173.406 174.900 -0.234 0.000 1.210 129 G CA -0.536 44.466 45.100 -0.163 0.000 0.930 129 G HN 0.461 nan 8.290 nan 0.000 0.468 130 L N 2.515 123.559 121.223 -0.298 0.000 2.296 130 L HA 0.791 5.131 4.340 -0.001 0.000 0.286 130 L C -1.376 175.252 176.870 -0.403 0.000 1.023 130 L CA -0.804 54.000 54.840 -0.060 0.000 0.812 130 L CB 0.794 42.931 42.059 0.130 0.000 1.223 130 L HN 0.391 nan 8.230 nan 0.000 0.421 131 F N 5.839 125.938 119.950 0.248 0.000 2.499 131 F HA 0.490 5.016 4.527 -0.001 0.000 0.333 131 F C -0.167 175.768 175.800 0.225 0.000 1.138 131 F CA -0.560 57.603 58.000 0.271 0.000 0.945 131 F CB 1.368 40.612 39.000 0.406 0.000 1.181 131 F HN 0.189 nan 8.300 nan 0.000 0.435 132 I N 5.178 125.929 120.570 0.303 0.000 2.304 132 I HA 0.371 4.541 4.170 -0.001 0.000 0.291 132 I C -0.360 175.803 176.117 0.077 0.000 1.018 132 I CA -0.310 61.120 61.300 0.217 0.000 1.260 132 I CB 0.834 38.974 38.000 0.233 0.000 1.390 132 I HN 0.467 nan 8.210 nan 0.000 0.475 133 I N 5.525 126.127 120.570 0.053 0.000 2.441 133 I HA 0.255 4.424 4.170 -0.001 0.000 0.295 133 I C -0.201 175.657 176.117 -0.431 0.000 0.994 133 I CA -0.855 60.383 61.300 -0.105 0.000 1.144 133 I CB 1.676 39.666 38.000 -0.017 0.000 1.314 133 I HN 0.556 nan 8.210 nan 0.000 0.445 134 D N 3.688 123.716 120.400 -0.620 0.000 2.451 134 D HA 0.013 4.653 4.640 -0.001 0.000 0.259 134 D C 0.747 176.624 176.300 -0.706 0.000 1.201 134 D CA -0.483 52.784 54.000 -1.221 0.000 1.028 134 D CB 0.460 40.812 40.800 -0.746 0.000 1.095 134 D HN 0.631 nan 8.370 nan 0.000 0.539 135 D N -0.569 119.499 120.400 -0.553 0.000 2.309 135 D HA -0.208 4.432 4.640 -0.001 0.000 0.212 135 D C 0.756 176.993 176.300 -0.105 0.000 0.968 135 D CA 0.936 54.846 54.000 -0.150 0.000 0.882 135 D CB -0.170 40.653 40.800 0.038 0.000 0.918 135 D HN 0.463 nan 8.370 nan 0.000 0.503 136 K N -0.507 119.813 120.400 -0.133 0.000 2.374 136 K HA 0.288 4.607 4.320 -0.001 0.000 0.196 136 K C 1.054 177.595 176.600 -0.099 0.000 1.023 136 K CA 0.387 56.620 56.287 -0.089 0.000 1.103 136 K CB 0.795 33.254 32.500 -0.068 0.000 0.848 136 K HN 0.222 nan 8.250 nan 0.000 0.528 137 G N 1.734 110.456 108.800 -0.131 0.000 2.136 137 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.242 137 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.242 137 G C -0.033 174.810 174.900 -0.095 0.000 0.989 137 G CA -0.405 44.630 45.100 -0.108 0.000 0.682 137 G HN 0.145 nan 8.290 nan 0.000 0.522 138 I N 0.882 121.381 120.570 -0.119 0.000 2.342 138 I HA 0.376 4.545 4.170 -0.001 0.000 0.291 138 I C 0.680 176.744 176.117 -0.087 0.000 1.010 138 I CA -1.422 59.826 61.300 -0.087 0.000 1.308 138 I CB 1.211 39.159 38.000 -0.086 0.000 1.400 138 I HN 0.116 nan 8.210 nan 0.000 0.488 139 L N 8.729 129.942 121.223 -0.016 0.000 2.477 139 L HA 0.146 4.485 4.340 -0.001 0.000 0.272 139 L C 1.177 178.040 176.870 -0.013 0.000 1.157 139 L CA 0.795 55.653 54.840 0.029 0.000 0.889 139 L CB -0.017 42.100 42.059 0.097 0.000 1.158 139 L HN 0.485 nan 8.230 nan 0.000 0.473 140 R N 2.641 123.074 120.500 -0.112 0.000 2.344 140 R HA 0.224 4.563 4.340 -0.001 0.000 0.209 140 R C -0.260 175.978 176.300 -0.103 0.000 0.886 140 R CA 0.006 55.943 56.100 -0.272 0.000 1.040 140 R CB 0.460 30.221 30.300 -0.898 0.000 1.114 140 R HN 0.715 nan 8.270 nan 0.000 0.547 141 Q N 0.328 120.160 119.800 0.053 0.000 2.309 141 Q HA 0.504 4.844 4.340 -0.001 0.000 0.273 141 Q C -1.808 174.309 176.000 0.196 0.000 1.040 141 Q CA -0.291 55.635 55.803 0.205 0.000 0.834 141 Q CB 1.938 30.864 28.738 0.313 0.000 1.345 141 Q HN 0.045 nan 8.270 nan 0.000 0.414 142 I N 2.348 123.002 120.570 0.140 0.000 2.534 142 I HA 0.586 4.755 4.170 -0.001 0.000 0.288 142 I C -1.122 174.969 176.117 -0.044 0.000 1.077 142 I CA -0.592 60.734 61.300 0.044 0.000 1.051 142 I CB 2.615 40.716 38.000 0.167 0.000 1.234 142 I HN 0.655 nan 8.210 nan 0.000 0.425 143 T N 7.274 121.711 114.554 -0.195 0.000 3.143 143 T HA 0.663 5.013 4.350 -0.001 0.000 0.312 143 T C -1.220 173.393 174.700 -0.146 0.000 0.986 143 T CA -0.272 61.767 62.100 -0.103 0.000 1.024 143 T CB 0.527 69.384 68.868 -0.017 0.000 1.030 143 T HN 0.363 nan 8.240 nan 0.000 0.448 144 I N 5.046 125.554 120.570 -0.103 0.000 2.569 144 I HA 0.675 4.845 4.170 -0.001 0.000 0.296 144 I C -0.504 175.542 176.117 -0.118 0.000 1.028 144 I CA -1.001 60.236 61.300 -0.104 0.000 1.082 144 I CB 2.259 40.188 38.000 -0.119 0.000 1.264 144 I HN 0.846 nan 8.210 nan 0.000 0.429 145 N N 1.629 120.270 118.700 -0.098 0.000 3.185 145 N HA 0.219 4.958 4.740 -0.001 0.000 0.238 145 N C -1.243 174.260 175.510 -0.011 0.000 1.451 145 N CA -0.714 52.276 53.050 -0.100 0.000 0.888 145 N CB 1.123 39.593 38.487 -0.028 0.000 1.413 145 N HN 0.383 nan 8.380 nan 0.000 0.511 146 D N -0.557 119.854 120.400 0.018 0.000 2.593 146 D HA 0.268 4.907 4.640 -0.001 0.000 0.241 146 D C -1.116 175.246 176.300 0.104 0.000 1.257 146 D CA -0.143 53.943 54.000 0.143 0.000 0.828 146 D CB 0.038 40.973 40.800 0.224 0.000 1.049 146 D HN 0.464 nan 8.370 nan 0.000 0.490 147 L N 1.549 122.822 121.223 0.082 0.000 2.275 147 L HA 0.454 4.794 4.340 -0.001 0.000 0.288 147 L C -1.890 175.034 176.870 0.091 0.000 1.046 147 L CA -1.908 52.974 54.840 0.070 0.000 0.805 147 L CB 1.385 43.473 42.059 0.049 0.000 1.193 147 L HN -0.180 nan 8.230 nan 0.000 0.426 148 P HA -0.022 nan 4.420 nan 0.000 0.258 148 P C 0.090 177.426 177.300 0.060 0.000 1.319 148 P CA 0.550 63.694 63.100 0.075 0.000 0.785 148 P CB -0.016 31.711 31.700 0.046 0.000 1.252 149 V N -5.902 114.047 119.914 0.058 0.000 3.590 149 V HA 0.395 4.515 4.120 -0.001 0.000 0.389 149 V C 1.794 177.910 176.094 0.037 0.000 1.545 149 V CA 0.247 62.566 62.300 0.032 0.000 1.448 149 V CB -0.229 31.598 31.823 0.005 0.000 1.105 149 V HN 0.032 nan 8.190 nan 0.000 0.537 150 G N 2.587 111.431 108.800 0.073 0.000 2.421 150 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.216 150 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.216 150 G C 0.941 175.874 174.900 0.055 0.000 1.171 150 G CA 0.910 46.050 45.100 0.067 0.000 0.775 150 G HN 0.811 nan 8.290 nan 0.000 0.543 151 R N 0.156 120.698 120.500 0.069 0.000 2.543 151 R HA 0.509 4.849 4.340 -0.001 0.000 0.277 151 R C -0.509 175.759 176.300 -0.053 0.000 1.074 151 R CA 0.047 56.157 56.100 0.017 0.000 1.076 151 R CB 0.891 31.167 30.300 -0.040 0.000 0.993 151 R HN 0.004 nan 8.270 nan 0.000 0.459 152 S N 2.633 118.306 115.700 -0.046 0.000 2.669 152 S HA 0.209 4.679 4.470 -0.001 0.000 0.315 152 S C 0.778 175.324 174.600 -0.091 0.000 1.106 152 S CA -0.958 57.193 58.200 -0.081 0.000 1.107 152 S CB 1.093 64.268 63.200 -0.042 0.000 0.990 152 S HN 0.476 nan 8.310 nan 0.000 0.471 153 V N 4.273 124.059 119.914 -0.214 0.000 2.453 153 V HA -0.160 3.959 4.120 -0.001 0.000 0.252 153 V C 2.006 178.087 176.094 -0.022 0.000 1.068 153 V CA 2.204 64.409 62.300 -0.158 0.000 1.070 153 V CB -0.495 31.155 31.823 -0.288 0.000 0.664 153 V HN 0.770 nan 8.190 nan 0.000 0.461 154 D N -0.503 119.860 120.400 -0.062 0.000 2.149 154 D HA -0.146 4.493 4.640 -0.001 0.000 0.201 154 D C 2.207 178.489 176.300 -0.030 0.000 0.972 154 D CA 1.354 55.318 54.000 -0.061 0.000 0.835 154 D CB -0.089 40.672 40.800 -0.064 0.000 0.966 154 D HN 0.542 nan 8.370 nan 0.000 0.476 155 E N 0.975 121.169 120.200 -0.009 0.000 2.072 155 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 155 E C 2.086 178.720 176.600 0.057 0.000 0.985 155 E CA 0.765 57.170 56.400 0.010 0.000 0.801 155 E CB -0.355 29.351 29.700 0.010 0.000 0.750 155 E HN 0.278 nan 8.360 nan 0.000 0.452 156 I N 0.050 120.694 120.570 0.124 0.000 2.315 156 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 156 I C 2.267 178.520 176.117 0.227 0.000 1.117 156 I CA 0.681 62.125 61.300 0.240 0.000 1.404 156 I CB -0.208 38.027 38.000 0.392 0.000 1.071 156 I HN 0.141 nan 8.210 nan 0.000 0.419 157 L N 0.412 121.695 121.223 0.099 0.000 2.046 157 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 157 L C 2.808 179.652 176.870 -0.044 0.000 1.077 157 L CA 1.370 56.158 54.840 -0.087 0.000 0.747 157 L CB -0.550 41.350 42.059 -0.264 0.000 0.896 157 L HN 0.221 nan 8.230 nan 0.000 0.432 158 R N 0.480 120.958 120.500 -0.035 0.000 2.081 158 R HA -0.172 4.168 4.340 -0.001 0.000 0.235 158 R C 2.303 178.567 176.300 -0.060 0.000 1.131 158 R CA 1.387 57.455 56.100 -0.054 0.000 0.960 158 R CB -0.257 30.008 30.300 -0.058 0.000 0.856 158 R HN 0.317 nan 8.270 nan 0.000 0.436 159 L N 0.317 121.529 121.223 -0.018 0.000 2.017 159 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 159 L C 2.535 179.415 176.870 0.016 0.000 1.073 159 L CA 1.156 55.956 54.840 -0.065 0.000 0.745 159 L CB -0.412 41.702 42.059 0.091 0.000 0.894 159 L HN 0.070 nan 8.230 nan 0.000 0.432 160 V N -0.454 119.572 119.914 0.186 0.000 2.332 160 V HA -0.350 3.769 4.120 -0.001 0.000 0.248 160 V C 2.469 178.561 176.094 -0.003 0.000 1.055 160 V CA 1.810 64.217 62.300 0.178 0.000 1.038 160 V CB -0.563 31.325 31.823 0.108 0.000 0.651 160 V HN 0.515 nan 8.190 nan 0.000 0.450 161 Q N -0.561 119.220 119.800 -0.032 0.000 2.084 161 Q HA -0.171 4.168 4.340 -0.001 0.000 0.202 161 Q C 2.437 178.436 176.000 -0.002 0.000 0.978 161 Q CA 1.723 57.506 55.803 -0.033 0.000 0.844 161 Q CB -0.378 28.339 28.738 -0.035 0.000 0.898 161 Q HN 0.696 nan 8.270 nan 0.000 0.426 162 A N 0.369 123.136 122.820 -0.088 0.000 1.902 162 A HA -0.163 4.157 4.320 -0.001 0.000 0.217 162 A C 1.807 179.365 177.584 -0.043 0.000 1.181 162 A CA 1.126 53.075 52.037 -0.146 0.000 0.623 162 A CB -0.881 17.922 19.000 -0.327 0.000 0.818 162 A HN 0.346 nan 8.150 nan 0.000 0.443 163 F N -0.004 119.997 119.950 0.085 0.000 2.134 163 F HA -0.243 4.284 4.527 -0.001 0.000 0.299 163 F C 2.848 178.729 175.800 0.135 0.000 1.097 163 F CA 1.675 59.765 58.000 0.150 0.000 1.264 163 F CB -0.268 38.884 39.000 0.254 0.000 1.001 163 F HN 0.285 nan 8.300 nan 0.000 0.479 164 Q N -0.399 119.502 119.800 0.169 0.000 2.046 164 Q HA -0.204 4.135 4.340 -0.001 0.000 0.200 164 Q C 2.128 178.185 176.000 0.094 0.000 0.975 164 Q CA 1.835 57.679 55.803 0.068 0.000 0.836 164 Q CB -0.489 28.194 28.738 -0.092 0.000 0.896 164 Q HN 0.466 nan 8.270 nan 0.000 0.428 165 F N 1.345 121.274 119.950 -0.035 0.000 2.043 165 F HA -0.324 4.202 4.527 -0.001 0.000 0.297 165 F C 2.319 178.083 175.800 -0.059 0.000 1.121 165 F CA 1.910 59.873 58.000 -0.061 0.000 1.199 165 F CB -0.407 38.608 39.000 0.025 0.000 0.968 165 F HN -0.018 nan 8.300 nan 0.000 0.478 166 T N 0.307 115.150 114.554 0.482 0.000 2.653 166 T HA -0.274 4.076 4.350 -0.001 0.000 0.268 166 T C 1.399 176.204 174.700 0.174 0.000 1.035 166 T CA 1.921 64.236 62.100 0.359 0.000 1.154 166 T CB -0.565 68.479 68.868 0.293 0.000 0.862 166 T HN 0.315 nan 8.240 nan 0.000 0.441 167 D N 0.773 121.261 120.400 0.148 0.000 2.116 167 D HA -0.066 4.574 4.640 -0.001 0.000 0.193 167 D C 2.014 178.286 176.300 -0.047 0.000 0.998 167 D CA 1.136 55.186 54.000 0.084 0.000 0.836 167 D CB -0.138 40.738 40.800 0.127 0.000 0.951 167 D HN 0.393 nan 8.370 nan 0.000 0.449 168 K N -0.937 119.327 120.400 -0.226 0.000 2.487 168 K HA 0.059 4.379 4.320 -0.001 0.000 0.192 168 K C 0.609 176.815 176.600 -0.656 0.000 1.027 168 K CA 0.354 56.369 56.287 -0.453 0.000 1.054 168 K CB 0.455 32.596 32.500 -0.598 0.000 0.824 168 K HN 0.401 nan 8.250 nan 0.000 0.510 169 H N -2.393 116.593 119.070 -0.140 0.000 5.306 169 H HA 0.239 4.795 4.556 -0.001 0.000 0.087 169 H C 1.088 176.435 175.328 0.032 0.000 1.313 169 H CA -0.180 55.803 56.048 -0.109 0.000 0.335 169 H CB 0.882 30.495 29.762 -0.250 0.000 1.663 169 H HN 0.063 nan 8.280 nan 0.000 0.100 170 G N 0.000 108.962 108.800 0.269 0.000 2.339 170 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.209 170 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.209 170 G C 0.891 175.884 174.900 0.155 0.000 1.015 170 G CA 0.394 45.608 45.100 0.191 0.000 0.635 170 G HN 0.379 nan 8.290 nan 0.000 0.499 171 E N 0.053 120.338 120.200 0.141 0.000 2.481 171 E HA 0.384 4.733 4.350 -0.001 0.000 0.198 171 E C 0.057 176.723 176.600 0.110 0.000 1.027 171 E CA 0.331 56.791 56.400 0.100 0.000 0.900 171 E CB 1.151 30.894 29.700 0.072 0.000 0.993 171 E HN 0.421 nan 8.360 nan 0.000 0.482 172 V N 0.829 120.849 119.914 0.177 0.000 2.540 172 V HA 0.200 4.319 4.120 -0.001 0.000 0.302 172 V C -0.292 175.930 176.094 0.214 0.000 1.035 172 V CA -0.992 61.417 62.300 0.183 0.000 0.873 172 V CB 1.593 33.504 31.823 0.146 0.000 0.992 172 V HN 0.210 nan 8.190 nan 0.000 0.428 173 C N 8.860 128.212 119.300 0.086 0.000 2.590 173 C HA 0.261 4.721 4.460 -0.001 0.000 0.411 173 C C -1.255 173.636 174.990 -0.166 0.000 1.420 173 C CA -0.709 58.302 59.018 -0.011 0.000 1.643 173 C CB 0.133 27.854 27.740 -0.032 0.000 2.528 173 C HN 0.840 nan 8.230 nan 0.000 0.606 174 P HA 0.132 nan 4.420 nan 0.000 0.285 174 P C 0.752 177.743 177.300 -0.514 0.000 1.521 174 P CA 0.862 63.460 63.100 -0.838 0.000 0.792 174 P CB -0.631 30.688 31.700 -0.634 0.000 1.613 175 A N 0.000 122.644 122.820 -0.293 0.000 2.254 175 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 175 A CA 0.000 51.939 52.037 -0.164 0.000 0.836 175 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486