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 3aau_1_A DATA FIRST_RESID 1 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNS GYHFcGGSLI NSQWVVSAAH cYKSGIQVRL DATA SEQUENCE GEDNINVVEG NEQFISASKS IVHPSYNSNT LNNDIMLIKL KSAASLNSRV DATA SEQUENCE ASISLPTScA SAGTQcLISG WGNTKSSGTS YPDVLKcLKA PILSDSScKS DATA SEQUENCE AYPGQITSNM FcAGYLEGGK DScQGDSGGP VVcSGKLQGI VSWGSGcAQK DATA SEQUENCE NKPGVYTKVc NYVSWIKQTI ASN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.101 176.117 -0.027 0.000 1.063 1 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 1 I CB 0.000 37.959 38.000 -0.069 0.000 1.214 2 V N 4.030 123.944 119.914 -0.001 0.000 2.427 2 V HA 0.695 4.814 4.120 -0.003 0.000 0.286 2 V C 1.135 177.233 176.094 0.007 0.000 1.034 2 V CA 0.450 62.748 62.300 -0.004 0.000 0.893 2 V CB 1.407 33.232 31.823 0.005 0.000 0.982 2 V HN 1.131 nan 8.190 nan 0.000 0.452 3 G N 3.509 112.308 108.800 -0.002 0.000 2.198 3 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.260 3 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.260 3 G C 0.465 175.380 174.900 0.025 0.000 1.025 3 G CA 0.350 45.449 45.100 -0.002 0.000 0.769 3 G HN 1.301 nan 8.290 nan 0.000 0.507 4 G N -0.754 108.067 108.800 0.035 0.000 2.782 4 G HA2 0.890 4.848 3.960 -0.003 0.000 0.201 4 G HA3 0.890 4.848 3.960 -0.003 0.000 0.201 4 G C -0.349 174.641 174.900 0.151 0.000 1.374 4 G CA -0.336 44.816 45.100 0.086 0.000 1.039 4 G HN 1.290 nan 8.290 nan 0.000 0.576 5 Y N -3.042 117.238 120.300 -0.035 0.000 2.609 5 Y HA 0.688 5.234 4.550 -0.006 0.000 0.342 5 Y C -0.231 175.641 175.900 -0.046 0.000 1.058 5 Y CA -1.514 56.565 58.100 -0.035 0.000 1.055 5 Y CB 0.560 39.003 38.460 -0.029 0.000 1.292 5 Y HN 0.385 nan 8.280 nan 0.000 0.476 6 T N 1.856 116.428 114.554 0.031 0.000 2.769 6 T HA 0.091 4.439 4.350 -0.003 0.000 0.293 6 T C 0.878 175.534 174.700 -0.073 0.000 0.931 6 T CA -0.181 61.883 62.100 -0.061 0.000 1.139 6 T CB 0.053 68.929 68.868 0.013 0.000 0.881 6 T HN 0.914 nan 8.240 nan 0.000 0.532 7 c N 2.829 121.279 118.600 -0.250 0.000 2.413 7 c HA 0.300 4.868 4.570 -0.003 0.000 0.277 7 c C 1.699 175.773 174.090 -0.027 0.000 1.228 7 c CA 0.582 56.790 56.329 -0.201 0.000 1.731 7 c CB -1.592 40.757 42.510 -0.269 0.000 2.042 7 c HN 1.224 nan 8.230 nan 0.000 0.468 8 G N -1.003 107.774 108.800 -0.039 0.000 2.841 8 G HA2 0.445 4.403 3.960 -0.003 0.000 0.684 8 G HA3 0.445 4.403 3.960 -0.003 0.000 0.684 8 G C -0.533 174.357 174.900 -0.017 0.000 1.273 8 G CA -0.461 44.638 45.100 -0.002 0.000 0.811 8 G HN 1.060 nan 8.290 nan 0.000 0.631 9 A N 1.519 124.342 122.820 0.004 0.000 2.561 9 A HA 0.478 4.796 4.320 -0.003 0.000 0.251 9 A C 1.377 178.962 177.584 0.001 0.000 1.062 9 A CA 1.328 53.373 52.037 0.013 0.000 0.761 9 A CB -0.637 18.378 19.000 0.025 0.000 0.986 9 A HN 2.188 nan 8.150 nan 0.000 0.510 10 N N 0.431 119.129 118.700 -0.003 0.000 2.714 10 N HA -0.227 4.511 4.740 -0.003 0.000 0.250 10 N C 0.731 176.215 175.510 -0.042 0.000 1.117 10 N CA 1.257 54.297 53.050 -0.017 0.000 0.719 10 N CB -1.616 36.873 38.487 0.003 0.000 1.081 10 N HN 0.963 nan 8.380 nan 0.000 0.557 11 T N -4.448 110.069 114.554 -0.061 0.000 3.100 11 T HA 0.218 4.566 4.350 -0.003 0.000 0.253 11 T C 0.560 175.193 174.700 -0.111 0.000 1.118 11 T CA 0.342 62.409 62.100 -0.055 0.000 1.058 11 T CB 0.478 69.329 68.868 -0.028 0.000 0.953 11 T HN 0.057 nan 8.240 nan 0.000 0.515 12 V N 3.584 123.369 119.914 -0.216 0.000 2.320 12 V HA 0.291 4.409 4.120 -0.003 0.000 0.257 12 V C -1.514 174.272 176.094 -0.514 0.000 0.996 12 V CA -1.713 60.306 62.300 -0.467 0.000 0.928 12 V CB 1.055 32.571 31.823 -0.512 0.000 1.169 12 V HN 0.166 nan 8.190 nan 0.000 0.475 13 P HA -0.193 nan 4.420 nan 0.000 0.220 13 P C 1.048 178.303 177.300 -0.075 0.000 1.144 13 P CA 1.579 64.606 63.100 -0.122 0.000 0.800 13 P CB 0.069 31.767 31.700 -0.004 0.000 0.772 14 Y N -1.315 119.010 120.300 0.042 0.000 2.482 14 Y HA 0.393 4.940 4.550 -0.004 0.000 0.270 14 Y C 1.192 177.131 175.900 0.064 0.000 1.152 14 Y CA -1.119 57.012 58.100 0.052 0.000 1.292 14 Y CB -1.337 37.149 38.460 0.044 0.000 1.070 14 Y HN -0.134 nan 8.280 nan 0.000 0.528 15 Q N 2.823 122.493 119.800 -0.217 0.000 2.296 15 Q HA 0.431 4.770 4.340 -0.003 0.000 0.262 15 Q C -0.486 175.599 176.000 0.141 0.000 0.981 15 Q CA -0.450 55.332 55.803 -0.035 0.000 0.905 15 Q CB 1.151 29.750 28.738 -0.231 0.000 1.186 15 Q HN 0.354 nan 8.270 nan 0.000 0.399 16 V N 0.928 120.971 119.914 0.216 0.000 2.960 16 V HA 0.848 4.966 4.120 -0.003 0.000 0.315 16 V C -0.666 175.603 176.094 0.292 0.000 1.087 16 V CA -0.753 61.681 62.300 0.224 0.000 0.982 16 V CB 2.020 33.920 31.823 0.129 0.000 1.039 16 V HN 0.723 nan 8.190 nan 0.000 0.437 17 S N 2.681 118.463 115.700 0.136 0.000 2.449 17 S HA 0.697 5.166 4.470 -0.003 0.000 0.310 17 S C -0.700 173.814 174.600 -0.143 0.000 1.096 17 S CA -0.740 57.478 58.200 0.030 0.000 1.095 17 S CB 0.634 63.650 63.200 -0.308 0.000 1.007 17 S HN 0.788 nan 8.310 nan 0.000 0.474 18 L N 5.182 126.198 121.223 -0.345 0.000 2.276 18 L HA 0.499 4.837 4.340 -0.003 0.000 0.286 18 L C 0.430 176.946 176.870 -0.591 0.000 1.061 18 L CA -0.620 53.905 54.840 -0.525 0.000 0.807 18 L CB 0.817 42.366 42.059 -0.849 0.000 1.177 18 L HN 0.635 nan 8.230 nan 0.000 0.429 19 N N 1.633 120.189 118.700 -0.240 0.000 2.314 19 N HA 0.287 5.025 4.740 -0.003 0.000 0.294 19 N C -0.517 174.929 175.510 -0.105 0.000 1.029 19 N CA -0.257 52.690 53.050 -0.172 0.000 0.845 19 N CB 2.159 40.471 38.487 -0.293 0.000 1.321 19 N HN 0.590 nan 8.380 nan 0.000 0.481 20 S N 1.243 116.763 115.700 -0.301 0.000 2.740 20 S HA 0.423 4.891 4.470 -0.003 0.000 0.244 20 S C 0.856 175.054 174.600 -0.669 0.000 1.101 20 S CA 0.124 58.038 58.200 -0.476 0.000 1.123 20 S CB -0.065 62.744 63.200 -0.652 0.000 1.012 20 S HN 0.916 nan 8.310 nan 0.000 0.491 21 G N 0.660 109.183 108.800 -0.462 0.000 2.201 21 G HA2 -0.124 3.834 3.960 -0.003 0.000 0.212 21 G HA3 -0.124 3.834 3.960 -0.003 0.000 0.212 21 G C -0.239 174.584 174.900 -0.129 0.000 0.994 21 G CA 0.249 45.196 45.100 -0.256 0.000 0.644 21 G HN 1.461 nan 8.290 nan 0.000 0.508 22 Y N -2.190 118.087 120.300 -0.037 0.000 2.662 22 Y HA 0.689 5.237 4.550 -0.004 0.000 0.334 22 Y C -0.477 175.440 175.900 0.028 0.000 1.185 22 Y CA -1.570 56.514 58.100 -0.025 0.000 1.074 22 Y CB 0.055 38.499 38.460 -0.028 0.000 1.330 22 Y HN 0.459 nan 8.280 nan 0.000 0.458 23 H N 2.563 121.677 119.070 0.074 0.000 2.886 23 H HA 0.333 4.887 4.556 -0.004 0.000 0.329 23 H C -0.079 175.379 175.328 0.217 0.000 1.044 23 H CA 0.456 56.486 56.048 -0.029 0.000 1.456 23 H CB 0.544 30.209 29.762 -0.161 0.000 1.464 23 H HN 0.679 nan 8.280 nan 0.000 0.573 24 F N 0.988 120.584 119.950 -0.590 0.000 2.880 24 F HA 0.444 4.969 4.527 -0.003 0.000 0.346 24 F C -0.621 174.948 175.800 -0.384 0.000 1.054 24 F CA -0.713 57.106 58.000 -0.302 0.000 1.151 24 F CB 0.011 39.001 39.000 -0.016 0.000 1.066 24 F HN 0.489 nan 8.300 nan 0.000 0.566 25 c N 0.567 118.442 118.600 -1.209 0.000 3.312 25 c HA 0.739 5.307 4.570 -0.003 0.000 0.332 25 c C 0.569 174.467 174.090 -0.320 0.000 1.340 25 c CA -0.590 55.380 56.329 -0.598 0.000 1.265 25 c CB 1.148 43.334 42.510 -0.541 0.000 1.563 25 c HN 0.706 nan 8.230 nan 0.000 0.471 26 G N 0.006 108.814 108.800 0.013 0.000 2.511 26 G HA2 0.810 4.768 3.960 -0.003 0.000 0.316 26 G HA3 0.810 4.768 3.960 -0.003 0.000 0.316 26 G C -0.282 174.654 174.900 0.059 0.000 1.210 26 G CA 0.217 45.418 45.100 0.169 0.000 0.969 26 G HN 1.439 nan 8.290 nan 0.000 0.492 27 G N -1.701 107.168 108.800 0.116 0.000 2.576 27 G HA2 0.529 4.487 3.960 -0.003 0.000 0.290 27 G HA3 0.529 4.487 3.960 -0.003 0.000 0.290 27 G C -1.355 173.638 174.900 0.154 0.000 1.442 27 G CA -0.335 44.824 45.100 0.098 0.000 0.792 27 G HN 0.841 nan 8.290 nan 0.000 0.491 28 S N -0.513 115.282 115.700 0.157 0.000 2.532 28 S HA 0.508 4.976 4.470 -0.003 0.000 0.299 28 S C -0.790 173.916 174.600 0.176 0.000 1.105 28 S CA -0.499 57.825 58.200 0.207 0.000 1.018 28 S CB 1.702 65.006 63.200 0.173 0.000 1.021 28 S HN 0.741 nan 8.310 nan 0.000 0.483 29 L N 4.996 126.340 121.223 0.201 0.000 2.313 29 L HA 0.453 4.791 4.340 -0.003 0.000 0.282 29 L C 0.586 177.543 176.870 0.145 0.000 1.092 29 L CA 0.221 55.160 54.840 0.167 0.000 0.831 29 L CB 0.144 42.300 42.059 0.161 0.000 1.159 29 L HN 0.815 nan 8.230 nan 0.000 0.442 30 I N 1.019 121.671 120.570 0.136 0.000 4.057 30 I HA 0.445 4.613 4.170 -0.003 0.000 0.334 30 I C -0.238 175.937 176.117 0.097 0.000 1.308 30 I CA -0.220 61.138 61.300 0.096 0.000 1.125 30 I CB -0.118 37.925 38.000 0.073 0.000 1.034 30 I HN 0.692 nan 8.210 nan 0.000 0.401 31 N N -0.353 118.428 118.700 0.136 0.000 3.355 31 N HA 0.026 4.764 4.740 -0.003 0.000 0.238 31 N C 0.365 175.956 175.510 0.134 0.000 1.466 31 N CA -0.052 53.075 53.050 0.128 0.000 0.882 31 N CB 0.569 39.137 38.487 0.136 0.000 1.406 31 N HN -0.090 nan 8.380 nan 0.000 0.500 32 S N -1.060 114.704 115.700 0.106 0.000 2.440 32 S HA -0.213 4.255 4.470 -0.003 0.000 0.240 32 S C 0.756 175.388 174.600 0.053 0.000 1.014 32 S CA 1.465 59.710 58.200 0.074 0.000 0.980 32 S CB -0.483 62.750 63.200 0.055 0.000 0.775 32 S HN 0.651 nan 8.310 nan 0.000 0.499 33 Q N -1.397 118.453 119.800 0.084 0.000 2.214 33 Q HA 0.292 4.630 4.340 -0.003 0.000 0.229 33 Q C -1.043 174.801 176.000 -0.260 0.000 0.835 33 Q CA -0.234 55.522 55.803 -0.079 0.000 0.953 33 Q CB 0.636 29.310 28.738 -0.107 0.000 1.131 33 Q HN 0.626 nan 8.270 nan 0.000 0.501 34 W N 0.181 121.485 121.300 0.006 0.000 2.844 34 W HA 0.586 5.244 4.660 -0.004 0.000 0.340 34 W C -0.806 175.723 176.519 0.018 0.000 1.093 34 W CA -0.657 56.689 57.345 0.002 0.000 1.212 34 W CB 1.379 30.826 29.460 -0.022 0.000 1.422 34 W HN -0.368 nan 8.180 nan 0.000 0.515 35 V N 2.941 123.014 119.914 0.265 0.000 2.680 35 V HA 0.581 4.700 4.120 -0.003 0.000 0.309 35 V C -0.716 175.496 176.094 0.197 0.000 1.052 35 V CA -1.137 61.272 62.300 0.183 0.000 0.908 35 V CB 1.924 33.812 31.823 0.107 0.000 1.001 35 V HN 0.289 nan 8.190 nan 0.000 0.431 36 V N 3.299 123.308 119.914 0.157 0.000 2.459 36 V HA 0.766 4.884 4.120 -0.003 0.000 0.295 36 V C 0.109 176.271 176.094 0.113 0.000 1.029 36 V CA 0.087 62.473 62.300 0.144 0.000 0.874 36 V CB 1.662 33.562 31.823 0.129 0.000 0.985 36 V HN 0.961 nan 8.190 nan 0.000 0.438 37 S N 2.743 118.499 115.700 0.094 0.000 2.903 37 S HA 0.884 5.352 4.470 -0.003 0.000 0.314 37 S C -0.620 173.985 174.600 0.008 0.000 1.177 37 S CA 0.097 58.324 58.200 0.046 0.000 0.859 37 S CB 1.727 64.938 63.200 0.018 0.000 1.265 37 S HN 1.120 nan 8.310 nan 0.000 0.584 38 A N 0.553 123.337 122.820 -0.060 0.000 2.310 38 A HA 0.747 5.065 4.320 -0.003 0.000 0.299 38 A C 1.133 178.605 177.584 -0.187 0.000 1.147 38 A CA 0.155 52.121 52.037 -0.117 0.000 0.818 38 A CB 0.441 19.333 19.000 -0.181 0.000 1.096 38 A HN 1.313 nan 8.150 nan 0.000 0.495 39 A N 1.046 123.687 122.820 -0.299 0.000 1.972 39 A HA -0.144 4.174 4.320 -0.003 0.000 0.219 39 A C 1.714 179.077 177.584 -0.369 0.000 1.169 39 A CA 1.706 53.435 52.037 -0.512 0.000 0.635 39 A CB -0.937 17.290 19.000 -1.288 0.000 0.810 39 A HN 1.083 nan 8.150 nan 0.000 0.446 40 H N -2.258 116.667 119.070 -0.241 0.000 2.563 40 H HA 0.021 4.575 4.556 -0.004 0.000 0.272 40 H C 1.141 176.540 175.328 0.117 0.000 1.005 40 H CA 1.142 57.225 56.048 0.058 0.000 1.171 40 H CB -0.568 29.288 29.762 0.158 0.000 1.351 40 H HN 0.388 nan 8.280 nan 0.000 0.602 41 c N 0.943 119.430 118.600 -0.189 0.000 2.791 41 c HA 0.093 4.661 4.570 -0.003 0.000 0.270 41 c C 0.777 174.955 174.090 0.147 0.000 1.257 41 c CA -0.694 55.629 56.329 -0.009 0.000 1.699 41 c CB -1.937 40.532 42.510 -0.069 0.000 1.904 41 c HN 0.591 nan 8.230 nan 0.000 0.603 42 Y N 4.075 124.386 120.300 0.018 0.000 2.702 42 Y HA 0.338 4.885 4.550 -0.004 0.000 0.336 42 Y C 0.376 176.272 175.900 -0.006 0.000 1.235 42 Y CA 0.568 58.684 58.100 0.027 0.000 1.492 42 Y CB 0.073 38.540 38.460 0.013 0.000 1.308 42 Y HN 0.511 nan 8.280 nan 0.000 0.589 43 K N 2.421 122.048 120.400 -1.287 0.000 2.703 43 K HA 0.479 4.798 4.320 -0.003 0.000 0.285 43 K C -1.429 174.665 176.600 -0.843 0.000 1.014 43 K CA -0.653 54.977 56.287 -1.095 0.000 0.858 43 K CB 0.337 32.423 32.500 -0.690 0.000 1.467 43 K HN 0.594 nan 8.250 nan 0.000 0.383 44 S N -0.213 115.165 115.700 -0.536 0.000 2.652 44 S HA 0.611 5.079 4.470 -0.003 0.000 0.270 44 S C 0.898 175.370 174.600 -0.214 0.000 1.243 44 S CA 0.067 58.110 58.200 -0.261 0.000 0.999 44 S CB 0.847 63.973 63.200 -0.123 0.000 0.973 44 S HN 1.791 nan 8.310 nan 0.000 0.544 45 G N 0.608 109.328 108.800 -0.133 0.000 2.272 45 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.280 45 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.280 45 G C -0.204 174.619 174.900 -0.128 0.000 1.067 45 G CA 0.076 45.102 45.100 -0.122 0.000 0.902 45 G HN 0.789 nan 8.290 nan 0.000 0.500 46 I N -0.119 120.397 120.570 -0.090 0.000 2.428 46 I HA 0.337 4.505 4.170 -0.003 0.000 0.289 46 I C 0.616 176.700 176.117 -0.055 0.000 1.019 46 I CA -0.284 60.995 61.300 -0.036 0.000 1.351 46 I CB 1.633 39.649 38.000 0.028 0.000 1.412 46 I HN 0.299 nan 8.210 nan 0.000 0.513 47 Q N 5.711 125.466 119.800 -0.076 0.000 2.333 47 Q HA 0.441 4.779 4.340 -0.003 0.000 0.268 47 Q C -1.564 174.367 176.000 -0.116 0.000 1.007 47 Q CA -0.697 55.044 55.803 -0.104 0.000 0.810 47 Q CB 2.113 30.755 28.738 -0.161 0.000 1.264 47 Q HN 0.488 nan 8.270 nan 0.000 0.452 48 V N 4.893 124.763 119.914 -0.073 0.000 2.461 48 V HA 0.388 4.506 4.120 -0.003 0.000 0.275 48 V C -0.031 176.050 176.094 -0.022 0.000 1.047 48 V CA -0.259 62.008 62.300 -0.054 0.000 0.955 48 V CB 1.146 32.958 31.823 -0.019 0.000 0.988 48 V HN 0.714 nan 8.190 nan 0.000 0.471 49 R N 5.019 125.496 120.500 -0.038 0.000 2.288 49 R HA 0.606 4.944 4.340 -0.003 0.000 0.326 49 R C -1.401 174.970 176.300 0.119 0.000 0.959 49 R CA -0.671 55.465 56.100 0.059 0.000 0.834 49 R CB 1.305 31.515 30.300 -0.151 0.000 1.157 49 R HN 0.471 nan 8.270 nan 0.000 0.470 50 L N 0.410 121.735 121.223 0.170 0.000 2.358 50 L HA 0.536 4.874 4.340 -0.003 0.000 0.268 50 L C 1.347 178.292 176.870 0.124 0.000 1.032 50 L CA -0.048 54.870 54.840 0.131 0.000 0.805 50 L CB 1.404 43.521 42.059 0.097 0.000 1.253 50 L HN 0.836 nan 8.230 nan 0.000 0.452 51 G N -0.310 108.552 108.800 0.102 0.000 2.198 51 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.260 51 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.260 51 G C 0.141 175.104 174.900 0.106 0.000 1.025 51 G CA -0.180 44.967 45.100 0.078 0.000 0.769 51 G HN 0.475 nan 8.290 nan 0.000 0.507 52 E N -0.547 119.756 120.200 0.172 0.000 2.277 52 E HA 0.472 4.821 4.350 -0.003 0.000 0.274 52 E C 0.642 177.440 176.600 0.329 0.000 1.022 52 E CA -0.202 56.320 56.400 0.203 0.000 0.853 52 E CB 1.863 31.624 29.700 0.102 0.000 1.086 52 E HN 0.299 nan 8.360 nan 0.000 0.397 53 D N 0.689 121.250 120.400 0.269 0.000 3.054 53 D HA -0.052 4.586 4.640 -0.003 0.000 0.209 53 D C -0.175 176.335 176.300 0.350 0.000 1.527 53 D CA -0.148 54.032 54.000 0.300 0.000 1.427 53 D CB 0.212 41.097 40.800 0.142 0.000 1.059 53 D HN 0.237 nan 8.370 nan 0.000 0.243 54 N N 1.259 120.063 118.700 0.175 0.000 2.405 54 N HA 0.074 4.812 4.740 -0.003 0.000 0.260 54 N C 1.139 176.652 175.510 0.005 0.000 1.152 54 N CA -0.025 53.094 53.050 0.115 0.000 0.948 54 N CB 0.601 39.132 38.487 0.073 0.000 1.111 54 N HN 0.445 nan 8.380 nan 0.000 0.485 55 I N 0.276 120.755 120.570 -0.153 0.000 3.444 55 I HA 0.082 4.250 4.170 -0.003 0.000 0.287 55 I C 0.428 176.456 176.117 -0.148 0.000 1.302 55 I CA 0.431 61.548 61.300 -0.304 0.000 1.368 55 I CB -0.073 37.499 38.000 -0.712 0.000 1.048 55 I HN 0.206 nan 8.210 nan 0.000 0.487 56 N N 0.755 119.416 118.700 -0.064 0.000 2.184 56 N HA 0.270 5.008 4.740 -0.003 0.000 0.206 56 N C -0.457 175.058 175.510 0.008 0.000 1.151 56 N CA 0.262 53.298 53.050 -0.024 0.000 0.878 56 N CB 1.895 40.376 38.487 -0.010 0.000 1.014 56 N HN 0.164 nan 8.380 nan 0.000 0.512 57 V N 1.220 121.146 119.914 0.019 0.000 2.686 57 V HA 0.315 4.433 4.120 -0.003 0.000 0.306 57 V C 0.002 176.120 176.094 0.040 0.000 1.065 57 V CA -0.886 61.432 62.300 0.030 0.000 0.894 57 V CB 2.673 34.512 31.823 0.027 0.000 1.004 57 V HN -0.284 nan 8.190 nan 0.000 0.424 58 V N 4.421 124.357 119.914 0.038 0.000 2.415 58 V HA 0.179 4.297 4.120 -0.003 0.000 0.267 58 V C 1.004 177.098 176.094 0.001 0.000 1.042 58 V CA 0.315 62.627 62.300 0.020 0.000 1.000 58 V CB 0.641 32.463 31.823 -0.002 0.000 1.015 58 V HN 1.029 nan 8.190 nan 0.000 0.478 59 E N 3.415 123.615 120.200 -0.000 0.000 2.460 59 E HA 0.285 4.634 4.350 -0.003 0.000 0.200 59 E C 1.584 178.175 176.600 -0.015 0.000 1.011 59 E CA 0.636 57.036 56.400 0.000 0.000 0.912 59 E CB 0.818 30.529 29.700 0.018 0.000 0.953 59 E HN 1.022 nan 8.360 nan 0.000 0.494 60 G N 1.552 110.328 108.800 -0.039 0.000 2.255 60 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.196 60 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.196 60 G C 0.564 175.432 174.900 -0.054 0.000 0.998 60 G CA -0.047 45.024 45.100 -0.048 0.000 0.656 60 G HN 0.228 nan 8.290 nan 0.000 0.490 61 N N 0.432 119.105 118.700 -0.045 0.000 2.177 61 N HA 0.326 5.064 4.740 -0.003 0.000 0.218 61 N C 0.041 175.521 175.510 -0.050 0.000 1.182 61 N CA -0.208 52.820 53.050 -0.037 0.000 0.882 61 N CB 0.718 39.200 38.487 -0.008 0.000 1.052 61 N HN 0.429 nan 8.380 nan 0.000 0.519 62 E N 1.106 121.245 120.200 -0.103 0.000 2.390 62 E HA 0.185 4.533 4.350 -0.003 0.000 0.261 62 E C -0.316 176.151 176.600 -0.222 0.000 1.076 62 E CA 0.332 56.646 56.400 -0.144 0.000 0.905 62 E CB 0.642 30.170 29.700 -0.286 0.000 0.984 62 E HN 0.102 nan 8.360 nan 0.000 0.427 63 Q N 1.622 121.360 119.800 -0.103 0.000 2.295 63 Q HA 0.307 4.645 4.340 -0.003 0.000 0.259 63 Q C -1.338 174.766 176.000 0.173 0.000 0.966 63 Q CA -0.526 55.243 55.803 -0.056 0.000 0.763 63 Q CB 1.055 29.796 28.738 0.004 0.000 1.283 63 Q HN 0.361 nan 8.270 nan 0.000 0.445 64 F N 3.562 123.494 119.950 -0.029 0.000 2.385 64 F HA 0.526 5.051 4.527 -0.004 0.000 0.360 64 F C 0.144 175.921 175.800 -0.038 0.000 1.122 64 F CA -1.195 56.782 58.000 -0.038 0.000 1.090 64 F CB 0.557 39.532 39.000 -0.042 0.000 1.150 64 F HN 0.332 nan 8.300 nan 0.000 0.472 65 I N 2.187 122.839 120.570 0.138 0.000 2.478 65 I HA 0.242 4.410 4.170 -0.003 0.000 0.287 65 I C -0.042 176.075 176.117 0.001 0.000 1.042 65 I CA -0.593 60.736 61.300 0.048 0.000 1.067 65 I CB 2.014 40.025 38.000 0.019 0.000 1.233 65 I HN 0.313 nan 8.210 nan 0.000 0.431 66 S N 3.789 119.480 115.700 -0.015 0.000 2.572 66 S HA 0.437 4.905 4.470 -0.003 0.000 0.279 66 S C 0.352 174.917 174.600 -0.058 0.000 1.341 66 S CA -0.612 57.564 58.200 -0.040 0.000 1.043 66 S CB 1.147 64.325 63.200 -0.037 0.000 0.887 66 S HN 0.693 nan 8.310 nan 0.000 0.516 67 A N 1.852 124.634 122.820 -0.064 0.000 2.363 67 A HA 0.463 4.781 4.320 -0.003 0.000 0.270 67 A C 1.167 178.703 177.584 -0.080 0.000 1.121 67 A CA -0.327 51.661 52.037 -0.081 0.000 0.800 67 A CB 0.273 19.239 19.000 -0.057 0.000 1.052 67 A HN 0.892 nan 8.150 nan 0.000 0.493 68 S N 1.095 116.727 115.700 -0.113 0.000 2.483 68 S HA 0.219 4.687 4.470 -0.003 0.000 0.221 68 S C 0.486 175.046 174.600 -0.067 0.000 1.030 68 S CA 0.541 58.687 58.200 -0.090 0.000 0.925 68 S CB -0.038 63.094 63.200 -0.113 0.000 0.795 68 S HN 0.805 nan 8.310 nan 0.000 0.511 69 K N 0.336 120.685 120.400 -0.086 0.000 2.557 69 K HA 0.508 4.826 4.320 -0.003 0.000 0.261 69 K C -1.880 174.733 176.600 0.022 0.000 0.932 69 K CA -0.337 55.938 56.287 -0.019 0.000 0.829 69 K CB 1.960 34.450 32.500 -0.017 0.000 1.358 69 K HN 0.091 nan 8.250 nan 0.000 0.430 70 S N 3.104 118.871 115.700 0.112 0.000 2.513 70 S HA 0.612 5.080 4.470 -0.003 0.000 0.299 70 S C -0.753 173.965 174.600 0.196 0.000 1.087 70 S CA -0.703 57.606 58.200 0.183 0.000 1.012 70 S CB 0.869 64.233 63.200 0.275 0.000 1.044 70 S HN 0.469 nan 8.310 nan 0.000 0.485 71 I N 2.747 123.459 120.570 0.237 0.000 2.493 71 I HA 0.299 4.467 4.170 -0.003 0.000 0.279 71 I C -0.666 175.620 176.117 0.281 0.000 1.045 71 I CA -0.690 60.754 61.300 0.241 0.000 1.106 71 I CB 1.555 39.717 38.000 0.271 0.000 1.216 71 I HN 0.251 nan 8.210 nan 0.000 0.459 72 V N 5.171 125.177 119.914 0.153 0.000 2.649 72 V HA 0.079 4.197 4.120 -0.003 0.000 0.292 72 V C 0.741 176.907 176.094 0.120 0.000 1.055 72 V CA -0.336 62.017 62.300 0.089 0.000 1.023 72 V CB 0.964 32.758 31.823 -0.049 0.000 0.992 72 V HN 0.605 nan 8.190 nan 0.000 0.480 73 H N 7.881 126.883 119.070 -0.113 0.000 3.064 73 H HA 0.005 4.560 4.556 -0.002 0.000 0.329 73 H C -1.371 173.845 175.328 -0.187 0.000 1.020 73 H CA -0.820 54.962 56.048 -0.442 0.000 1.402 73 H CB 1.501 30.864 29.762 -0.664 0.000 1.379 73 H HN 0.427 nan 8.280 nan 0.000 0.594 74 P HA -0.101 nan 4.420 nan 0.000 0.220 74 P C 0.548 177.835 177.300 -0.022 0.000 1.144 74 P CA 0.996 63.965 63.100 -0.219 0.000 0.800 74 P CB 0.420 31.955 31.700 -0.275 0.000 0.772 75 S N -2.037 113.785 115.700 0.204 0.000 2.602 75 S HA 0.103 4.571 4.470 -0.003 0.000 0.240 75 S C 0.144 174.851 174.600 0.179 0.000 0.992 75 S CA -0.613 57.707 58.200 0.199 0.000 0.971 75 S CB -0.714 62.606 63.200 0.200 0.000 0.855 75 S HN 0.090 nan 8.310 nan 0.000 0.481 76 Y N 4.033 124.373 120.300 0.067 0.000 2.717 76 Y HA 0.209 4.756 4.550 -0.004 0.000 0.330 76 Y C 0.134 176.021 175.900 -0.021 0.000 1.217 76 Y CA -0.375 57.720 58.100 -0.009 0.000 1.506 76 Y CB 0.167 38.622 38.460 -0.008 0.000 1.268 76 Y HN 0.093 nan 8.280 nan 0.000 0.561 77 N N 3.773 122.120 118.700 -0.588 0.000 2.479 77 N HA 0.073 4.811 4.740 -0.003 0.000 0.261 77 N C 0.234 175.201 175.510 -0.906 0.000 0.979 77 N CA 0.275 52.969 53.050 -0.593 0.000 0.930 77 N CB 1.377 39.694 38.487 -0.283 0.000 1.172 77 N HN 0.767 nan 8.380 nan 0.000 0.499 78 S N 3.056 118.191 115.700 -0.941 0.000 2.474 78 S HA -0.036 4.432 4.470 -0.003 0.000 0.235 78 S C 1.127 175.541 174.600 -0.310 0.000 0.997 78 S CA 0.519 58.359 58.200 -0.601 0.000 0.949 78 S CB 0.061 63.097 63.200 -0.274 0.000 0.766 78 S HN 0.508 nan 8.310 nan 0.000 0.517 79 N N 1.999 120.524 118.700 -0.291 0.000 2.251 79 N HA -0.023 4.715 4.740 -0.003 0.000 0.181 79 N C 1.929 177.272 175.510 -0.278 0.000 1.019 79 N CA 1.981 54.892 53.050 -0.231 0.000 0.862 79 N CB -0.670 37.709 38.487 -0.180 0.000 0.992 79 N HN 0.803 nan 8.380 nan 0.000 0.429 80 T N -1.629 112.754 114.554 -0.285 0.000 3.037 80 T HA 0.267 4.615 4.350 -0.003 0.000 0.251 80 T C 1.057 175.541 174.700 -0.360 0.000 1.079 80 T CA -0.087 61.829 62.100 -0.308 0.000 1.067 80 T CB 0.169 68.916 68.868 -0.201 0.000 0.948 80 T HN 0.164 nan 8.240 nan 0.000 0.496 81 L N 0.073 121.123 121.223 -0.288 0.000 4.496 81 L HA -0.171 4.167 4.340 -0.003 0.000 0.419 81 L C 0.130 177.017 176.870 0.028 0.000 1.139 81 L CA 0.171 54.941 54.840 -0.117 0.000 0.975 81 L CB -2.309 39.576 42.059 -0.289 0.000 2.099 81 L HN 0.409 nan 8.230 nan 0.000 0.818 82 N N 1.648 120.329 118.700 -0.032 0.000 2.513 82 N HA 0.174 4.912 4.740 -0.003 0.000 0.268 82 N C 0.590 176.150 175.510 0.084 0.000 1.180 82 N CA 1.050 54.120 53.050 0.035 0.000 0.948 82 N CB 0.238 38.720 38.487 -0.008 0.000 1.083 82 N HN 0.284 nan 8.380 nan 0.000 0.455 83 N N 0.449 119.193 118.700 0.073 0.000 2.783 83 N HA -0.209 4.529 4.740 -0.003 0.000 0.247 83 N C -1.558 173.906 175.510 -0.077 0.000 1.089 83 N CA 0.439 53.426 53.050 -0.104 0.000 0.690 83 N CB -1.010 37.339 38.487 -0.229 0.000 0.991 83 N HN 0.597 nan 8.380 nan 0.000 0.552 84 D N 1.323 121.733 120.400 0.017 0.000 2.600 84 D HA 0.347 4.985 4.640 -0.003 0.000 0.226 84 D C -0.387 175.809 176.300 -0.172 0.000 1.119 84 D CA 0.234 54.229 54.000 -0.007 0.000 1.051 84 D CB -0.000 40.913 40.800 0.189 0.000 1.106 84 D HN 0.481 nan 8.370 nan 0.000 0.491 85 I N 1.726 122.114 120.570 -0.304 0.000 2.827 85 I HA 0.445 4.613 4.170 -0.003 0.000 0.298 85 I C -1.825 174.247 176.117 -0.075 0.000 1.235 85 I CA -0.923 60.247 61.300 -0.218 0.000 1.021 85 I CB 1.823 39.579 38.000 -0.407 0.000 1.259 85 I HN 0.129 nan 8.210 nan 0.000 0.427 86 M N 7.463 127.114 119.600 0.085 0.000 2.421 86 M HA 0.515 4.993 4.480 -0.003 0.000 0.287 86 M C -2.292 174.166 176.300 0.264 0.000 1.183 86 M CA -0.620 54.804 55.300 0.206 0.000 0.916 86 M CB 2.283 34.941 32.600 0.096 0.000 1.701 86 M HN 0.531 nan 8.290 nan 0.000 0.470 87 L N 4.752 126.168 121.223 0.322 0.000 2.325 87 L HA 0.648 4.986 4.340 -0.003 0.000 0.278 87 L C -1.042 176.030 176.870 0.337 0.000 1.023 87 L CA -0.691 54.331 54.840 0.304 0.000 0.811 87 L CB 1.994 44.165 42.059 0.187 0.000 1.249 87 L HN 0.660 nan 8.230 nan 0.000 0.431 88 I N 3.082 123.833 120.570 0.302 0.000 2.466 88 I HA 0.343 4.511 4.170 -0.003 0.000 0.289 88 I C -0.408 175.629 176.117 -0.134 0.000 1.026 88 I CA -0.620 60.743 61.300 0.105 0.000 1.078 88 I CB 2.056 40.094 38.000 0.063 0.000 1.249 88 I HN 0.504 nan 8.210 nan 0.000 0.429 89 K N 6.907 127.005 120.400 -0.504 0.000 2.159 89 K HA 0.604 4.922 4.320 -0.003 0.000 0.266 89 K C -1.001 175.294 176.600 -0.508 0.000 0.975 89 K CA -0.600 55.067 56.287 -1.033 0.000 0.865 89 K CB 1.226 32.824 32.500 -1.503 0.000 1.087 89 K HN 0.552 nan 8.250 nan 0.000 0.446 90 L N 4.750 125.710 121.223 -0.437 0.000 2.371 90 L HA 0.204 4.542 4.340 -0.003 0.000 0.272 90 L C 1.365 178.114 176.870 -0.203 0.000 1.124 90 L CA -0.343 54.357 54.840 -0.232 0.000 0.816 90 L CB 1.004 42.971 42.059 -0.153 0.000 1.129 90 L HN 0.725 nan 8.230 nan 0.000 0.448 91 K N 0.860 121.182 120.400 -0.130 0.000 2.211 91 K HA -0.085 4.233 4.320 -0.003 0.000 0.204 91 K C 0.478 177.030 176.600 -0.080 0.000 1.047 91 K CA 1.084 57.312 56.287 -0.098 0.000 0.935 91 K CB 0.043 32.505 32.500 -0.064 0.000 0.728 91 K HN 0.765 nan 8.250 nan 0.000 0.452 92 S N -0.930 114.727 115.700 -0.071 0.000 2.549 92 S HA 0.624 5.092 4.470 -0.003 0.000 0.280 92 S C -0.761 173.810 174.600 -0.048 0.000 1.109 92 S CA -1.194 56.976 58.200 -0.049 0.000 0.905 92 S CB 2.106 65.288 63.200 -0.029 0.000 1.081 92 S HN 0.124 nan 8.310 nan 0.000 0.477 93 A N 1.627 124.427 122.820 -0.033 0.000 2.488 93 A HA 0.664 4.982 4.320 -0.003 0.000 0.249 93 A C 0.813 178.394 177.584 -0.005 0.000 1.083 93 A CA -0.020 52.006 52.037 -0.018 0.000 0.768 93 A CB -0.603 18.397 19.000 -0.000 0.000 1.017 93 A HN 1.671 nan 8.150 nan 0.000 0.496 94 A N 2.488 125.311 122.820 0.005 0.000 2.386 94 A HA 0.512 4.830 4.320 -0.003 0.000 0.248 94 A C 0.666 178.260 177.584 0.017 0.000 1.082 94 A CA -0.115 51.930 52.037 0.014 0.000 0.789 94 A CB 0.048 19.066 19.000 0.029 0.000 1.025 94 A HN 0.932 nan 8.150 nan 0.000 0.490 95 S N 1.497 117.205 115.700 0.013 0.000 2.399 95 S HA 0.362 4.830 4.470 -0.003 0.000 0.301 95 S C -0.077 174.535 174.600 0.019 0.000 1.093 95 S CA -0.272 57.935 58.200 0.012 0.000 1.077 95 S CB -0.240 62.961 63.200 0.002 0.000 0.980 95 S HN 0.479 nan 8.310 nan 0.000 0.494 96 L N 4.794 126.032 121.223 0.026 0.000 2.367 96 L HA 0.354 4.692 4.340 -0.003 0.000 0.275 96 L C 0.464 177.350 176.870 0.027 0.000 1.129 96 L CA -0.308 54.552 54.840 0.033 0.000 0.839 96 L CB 0.011 42.094 42.059 0.040 0.000 1.133 96 L HN 0.693 nan 8.230 nan 0.000 0.453 97 N N -0.706 118.011 118.700 0.028 0.000 3.439 97 N HA 0.185 4.923 4.740 -0.003 0.000 0.313 97 N C 0.349 175.875 175.510 0.028 0.000 1.598 97 N CA -0.249 52.814 53.050 0.023 0.000 0.830 97 N CB 0.452 38.947 38.487 0.015 0.000 1.849 97 N HN 0.301 nan 8.380 nan 0.000 0.598 98 S N -0.976 114.738 115.700 0.022 0.000 2.447 98 S HA -0.036 4.432 4.470 -0.003 0.000 0.233 98 S C 1.170 175.784 174.600 0.023 0.000 1.006 98 S CA 0.591 58.806 58.200 0.024 0.000 0.957 98 S CB -0.408 62.803 63.200 0.018 0.000 0.773 98 S HN 0.543 nan 8.310 nan 0.000 0.507 99 R N 0.002 120.513 120.500 0.018 0.000 2.308 99 R HA 0.346 4.684 4.340 -0.003 0.000 0.202 99 R C -0.684 175.628 176.300 0.020 0.000 0.898 99 R CA 0.152 56.261 56.100 0.014 0.000 1.046 99 R CB 0.728 31.034 30.300 0.011 0.000 1.026 99 R HN 0.266 nan 8.270 nan 0.000 0.512 100 V N 1.293 121.226 119.914 0.031 0.000 2.385 100 V HA 0.576 4.694 4.120 -0.003 0.000 0.277 100 V C -0.734 175.396 176.094 0.061 0.000 1.012 100 V CA -0.720 61.608 62.300 0.046 0.000 0.832 100 V CB 1.267 33.115 31.823 0.041 0.000 1.028 100 V HN 0.187 nan 8.190 nan 0.000 0.436 101 A N 3.297 126.169 122.820 0.086 0.000 2.515 101 A HA 0.948 5.266 4.320 -0.003 0.000 0.296 101 A C -0.011 177.665 177.584 0.154 0.000 1.094 101 A CA -0.421 51.680 52.037 0.106 0.000 0.718 101 A CB 2.003 21.065 19.000 0.103 0.000 1.307 101 A HN 0.889 nan 8.150 nan 0.000 0.408 102 S N 0.117 115.893 115.700 0.125 0.000 2.617 102 S HA 0.643 5.111 4.470 -0.003 0.000 0.269 102 S C -0.226 174.435 174.600 0.101 0.000 1.292 102 S CA -0.302 57.972 58.200 0.123 0.000 1.010 102 S CB 0.936 64.189 63.200 0.087 0.000 0.944 102 S HN 1.200 nan 8.310 nan 0.000 0.536 103 I N 1.366 121.958 120.570 0.036 0.000 2.441 103 I HA 0.443 4.611 4.170 -0.003 0.000 0.295 103 I C -0.073 175.996 176.117 -0.080 0.000 0.994 103 I CA -0.200 61.028 61.300 -0.120 0.000 1.144 103 I CB 1.740 39.449 38.000 -0.484 0.000 1.314 103 I HN 0.793 nan 8.210 nan 0.000 0.445 104 S N 6.690 122.345 115.700 -0.075 0.000 2.572 104 S HA 0.405 4.873 4.470 -0.003 0.000 0.279 104 S C -0.034 174.538 174.600 -0.046 0.000 1.341 104 S CA -0.449 57.725 58.200 -0.044 0.000 1.043 104 S CB 0.277 63.456 63.200 -0.034 0.000 0.887 104 S HN 0.487 nan 8.310 nan 0.000 0.516 105 L N 4.196 125.407 121.223 -0.021 0.000 2.418 105 L HA 0.383 4.722 4.340 -0.003 0.000 0.265 105 L C -1.735 175.132 176.870 -0.005 0.000 1.143 105 L CA -2.001 52.836 54.840 -0.004 0.000 0.809 105 L CB 0.358 42.423 42.059 0.010 0.000 1.124 105 L HN 0.408 nan 8.230 nan 0.000 0.456 106 P HA 0.071 nan 4.420 nan 0.000 0.274 106 P C 0.041 177.341 177.300 0.000 0.000 1.231 106 P CA -0.307 62.791 63.100 -0.003 0.000 0.790 106 P CB 1.023 32.724 31.700 0.002 0.000 0.951 107 T N -2.749 111.800 114.554 -0.008 0.000 3.014 107 T HA 0.182 4.530 4.350 -0.003 0.000 0.250 107 T C 0.681 175.376 174.700 -0.010 0.000 1.060 107 T CA 0.161 62.257 62.100 -0.007 0.000 1.040 107 T CB -0.296 68.566 68.868 -0.010 0.000 0.971 107 T HN 0.629 nan 8.240 nan 0.000 0.497 108 S N -0.519 115.172 115.700 -0.015 0.000 2.565 108 S HA 0.560 5.029 4.470 -0.003 0.000 0.269 108 S C -0.560 174.021 174.600 -0.031 0.000 1.153 108 S CA -1.075 57.112 58.200 -0.021 0.000 0.835 108 S CB 0.782 63.967 63.200 -0.025 0.000 1.122 108 S HN 0.334 nan 8.310 nan 0.000 0.462 109 c N 2.244 120.821 118.600 -0.037 0.000 2.652 109 c HA 0.760 5.329 4.570 -0.003 0.000 0.412 109 c C 1.530 175.566 174.090 -0.091 0.000 1.294 109 c CA 0.109 56.402 56.329 -0.059 0.000 2.127 109 c CB -0.403 42.075 42.510 -0.053 0.000 2.691 109 c HN 1.082 nan 8.230 nan 0.000 0.615 110 A N 2.968 125.700 122.820 -0.146 0.000 2.272 110 A HA 0.623 4.942 4.320 -0.003 0.000 0.275 110 A C 0.282 177.758 177.584 -0.180 0.000 1.096 110 A CA -0.084 51.850 52.037 -0.171 0.000 0.822 110 A CB 0.249 19.106 19.000 -0.238 0.000 1.088 110 A HN 0.884 nan 8.150 nan 0.000 0.495 111 S N -0.721 114.888 115.700 -0.150 0.000 2.664 111 S HA 0.669 5.137 4.470 -0.003 0.000 0.304 111 S C 0.281 174.801 174.600 -0.135 0.000 1.099 111 S CA -0.063 58.063 58.200 -0.124 0.000 1.003 111 S CB 1.591 64.743 63.200 -0.081 0.000 1.092 111 S HN 1.313 nan 8.310 nan 0.000 0.525 112 A N 0.282 123.041 122.820 -0.101 0.000 2.511 112 A HA 0.511 4.829 4.320 -0.003 0.000 0.242 112 A C 1.447 178.986 177.584 -0.076 0.000 1.069 112 A CA 0.528 52.514 52.037 -0.084 0.000 0.763 112 A CB -1.093 17.878 19.000 -0.048 0.000 1.001 112 A HN 1.816 nan 8.150 nan 0.000 0.498 113 G N 1.422 110.174 108.800 -0.079 0.000 2.254 113 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.225 113 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.225 113 G C 0.527 175.384 174.900 -0.073 0.000 1.003 113 G CA 0.313 45.373 45.100 -0.067 0.000 0.622 113 G HN 1.250 nan 8.290 nan 0.000 0.507 114 T N 3.502 118.001 114.554 -0.092 0.000 2.867 114 T HA 0.405 4.753 4.350 -0.003 0.000 0.297 114 T C 0.309 174.959 174.700 -0.083 0.000 0.989 114 T CA 0.286 62.333 62.100 -0.090 0.000 1.159 114 T CB 1.115 69.912 68.868 -0.120 0.000 0.928 114 T HN 0.287 nan 8.240 nan 0.000 0.538 115 Q N 1.859 121.626 119.800 -0.054 0.000 2.288 115 Q HA 0.371 4.709 4.340 -0.003 0.000 0.254 115 Q C -0.353 175.628 176.000 -0.032 0.000 0.932 115 Q CA -0.090 55.692 55.803 -0.035 0.000 0.902 115 Q CB 1.054 29.787 28.738 -0.009 0.000 1.203 115 Q HN 0.746 nan 8.270 nan 0.000 0.415 116 c N 1.751 120.336 118.600 -0.025 0.000 3.044 116 c HA 0.642 5.210 4.570 -0.003 0.000 0.315 116 c C -0.611 173.489 174.090 0.017 0.000 1.320 116 c CA -0.895 55.424 56.329 -0.018 0.000 1.582 116 c CB 1.509 43.989 42.510 -0.049 0.000 2.039 116 c HN 0.769 nan 8.230 nan 0.000 0.466 117 L N 2.028 123.269 121.223 0.030 0.000 2.305 117 L HA 0.723 5.061 4.340 -0.003 0.000 0.284 117 L C -0.894 175.996 176.870 0.032 0.000 1.013 117 L CA -0.022 54.853 54.840 0.058 0.000 0.819 117 L CB 0.413 42.529 42.059 0.095 0.000 1.227 117 L HN 0.577 nan 8.230 nan 0.000 0.417 118 I N 4.274 124.848 120.570 0.008 0.000 2.441 118 I HA 0.630 4.798 4.170 -0.003 0.000 0.295 118 I C -0.228 175.865 176.117 -0.041 0.000 0.994 118 I CA -0.333 60.962 61.300 -0.010 0.000 1.144 118 I CB 1.906 39.897 38.000 -0.016 0.000 1.314 118 I HN 0.748 nan 8.210 nan 0.000 0.445 119 S N 3.354 119.023 115.700 -0.051 0.000 2.588 119 S HA 1.006 5.474 4.470 -0.003 0.000 0.275 119 S C -0.531 173.960 174.600 -0.180 0.000 1.130 119 S CA -0.734 57.364 58.200 -0.170 0.000 0.855 119 S CB 2.495 65.553 63.200 -0.238 0.000 1.116 119 S HN 1.110 nan 8.310 nan 0.000 0.472 120 G N -0.304 108.296 108.800 -0.333 0.000 2.316 120 G HA2 0.388 4.346 3.960 -0.003 0.000 0.296 120 G HA3 0.388 4.346 3.960 -0.003 0.000 0.296 120 G C -1.441 173.232 174.900 -0.379 0.000 1.399 120 G CA -0.800 44.126 45.100 -0.291 0.000 0.833 120 G HN 0.639 nan 8.290 nan 0.000 0.565 121 W N 1.267 122.534 121.300 -0.055 0.000 3.067 121 W HA 0.397 5.057 4.660 0.000 0.000 0.417 121 W C 1.059 177.609 176.519 0.052 0.000 1.029 121 W CA -0.110 57.167 57.345 -0.114 0.000 1.992 121 W CB 0.819 30.015 29.460 -0.440 0.000 1.122 121 W HN 0.805 nan 8.180 nan 0.000 0.681 122 G N 1.151 110.096 108.800 0.242 0.000 2.653 122 G HA2 -0.069 3.890 3.960 -0.003 0.000 0.265 122 G HA3 -0.069 3.890 3.960 -0.003 0.000 0.265 122 G C 0.080 174.942 174.900 -0.064 0.000 1.237 122 G CA -0.421 44.813 45.100 0.222 0.000 0.946 122 G HN -0.048 nan 8.290 nan 0.000 0.522 123 N N -0.777 117.716 118.700 -0.345 0.000 2.356 123 N HA -0.022 4.716 4.740 -0.003 0.000 0.252 123 N C 1.489 176.849 175.510 -0.251 0.000 1.241 123 N CA 0.831 53.515 53.050 -0.611 0.000 0.861 123 N CB 0.915 39.106 38.487 -0.493 0.000 1.075 123 N HN 0.482 nan 8.380 nan 0.000 0.461 124 T N -1.016 113.409 114.554 -0.215 0.000 3.054 124 T HA 0.218 4.566 4.350 -0.003 0.000 0.255 124 T C 0.052 174.708 174.700 -0.074 0.000 1.035 124 T CA -0.053 61.984 62.100 -0.104 0.000 0.941 124 T CB 0.186 69.010 68.868 -0.072 0.000 1.026 124 T HN 0.223 nan 8.240 nan 0.000 0.533 125 K N 2.165 122.511 120.400 -0.089 0.000 2.182 125 K HA 0.467 4.785 4.320 -0.003 0.000 0.262 125 K C 1.118 177.699 176.600 -0.032 0.000 0.957 125 K CA -0.284 55.974 56.287 -0.048 0.000 0.842 125 K CB 1.786 34.261 32.500 -0.042 0.000 1.099 125 K HN 0.226 nan 8.250 nan 0.000 0.438 126 S N 0.303 115.995 115.700 -0.012 0.000 2.406 126 S HA -0.072 4.396 4.470 -0.003 0.000 0.228 126 S C 0.754 175.358 174.600 0.007 0.000 1.020 126 S CA 0.282 58.483 58.200 0.002 0.000 0.965 126 S CB -0.128 63.076 63.200 0.007 0.000 0.798 126 S HN 0.593 nan 8.310 nan 0.000 0.488 127 S N -0.075 115.627 115.700 0.004 0.000 2.594 127 S HA 0.752 5.220 4.470 -0.003 0.000 0.296 127 S C 0.148 174.752 174.600 0.007 0.000 1.124 127 S CA -0.259 57.946 58.200 0.010 0.000 1.011 127 S CB 1.213 64.420 63.200 0.011 0.000 1.016 127 S HN 1.589 nan 8.310 nan 0.000 0.485 128 G N 0.998 109.807 108.800 0.013 0.000 2.582 128 G HA2 0.234 4.192 3.960 -0.003 0.000 0.222 128 G HA3 0.234 4.192 3.960 -0.003 0.000 0.222 128 G C -0.425 174.482 174.900 0.012 0.000 1.311 128 G CA -0.308 44.802 45.100 0.017 0.000 0.915 128 G HN 1.674 nan 8.290 nan 0.000 0.528 129 T N -1.280 113.287 114.554 0.021 0.000 3.032 129 T HA 0.710 5.058 4.350 -0.003 0.000 0.312 129 T C -0.962 173.750 174.700 0.019 0.000 1.078 129 T CA 0.825 62.933 62.100 0.014 0.000 1.028 129 T CB 1.425 70.371 68.868 0.128 0.000 1.091 129 T HN 2.082 nan 8.240 nan 0.000 0.457 130 S N 3.801 119.449 115.700 -0.088 0.000 2.653 130 S HA 0.529 4.997 4.470 -0.003 0.000 0.268 130 S C -1.957 172.565 174.600 -0.130 0.000 1.153 130 S CA -0.532 57.659 58.200 -0.015 0.000 1.036 130 S CB 0.354 63.547 63.200 -0.011 0.000 1.103 130 S HN 0.606 nan 8.310 nan 0.000 0.466 131 Y N 5.015 125.349 120.300 0.056 0.000 2.326 131 Y HA 0.491 5.040 4.550 -0.002 0.000 0.337 131 Y C -1.520 174.423 175.900 0.072 0.000 1.023 131 Y CA -1.591 56.554 58.100 0.074 0.000 1.143 131 Y CB 0.930 39.441 38.460 0.086 0.000 1.183 131 Y HN 0.489 nan 8.280 nan 0.000 0.485 132 P HA 0.152 nan 4.420 nan 0.000 0.276 132 P C -0.487 176.940 177.300 0.212 0.000 1.244 132 P CA -0.258 62.931 63.100 0.148 0.000 0.801 132 P CB 1.844 33.599 31.700 0.091 0.000 1.006 133 D N -0.527 119.977 120.400 0.172 0.000 2.338 133 D HA 0.039 4.677 4.640 -0.003 0.000 0.208 133 D C 0.770 177.237 176.300 0.279 0.000 0.997 133 D CA 0.708 54.803 54.000 0.159 0.000 0.880 133 D CB 0.466 41.319 40.800 0.088 0.000 0.980 133 D HN 0.260 nan 8.370 nan 0.000 0.509 134 V N -0.035 120.030 119.914 0.251 0.000 2.837 134 V HA 0.397 4.515 4.120 -0.003 0.000 0.310 134 V C 0.124 176.272 176.094 0.090 0.000 1.059 134 V CA -1.212 61.239 62.300 0.252 0.000 1.004 134 V CB 1.755 33.640 31.823 0.102 0.000 1.045 134 V HN -0.141 nan 8.190 nan 0.000 0.465 135 L N 3.451 124.593 121.223 -0.135 0.000 2.499 135 L HA 0.376 4.714 4.340 -0.003 0.000 0.273 135 L C 0.205 176.794 176.870 -0.468 0.000 1.195 135 L CA 0.719 55.114 54.840 -0.743 0.000 0.882 135 L CB -0.117 41.478 42.059 -0.774 0.000 1.133 135 L HN 0.748 nan 8.230 nan 0.000 0.483 136 K N 4.022 124.124 120.400 -0.497 0.000 2.156 136 K HA 0.520 4.838 4.320 -0.003 0.000 0.254 136 K C -0.988 175.345 176.600 -0.444 0.000 0.950 136 K CA -0.389 55.671 56.287 -0.378 0.000 0.849 136 K CB 1.640 33.992 32.500 -0.246 0.000 1.100 136 K HN 0.606 nan 8.250 nan 0.000 0.434 137 c N 1.688 119.923 118.600 -0.609 0.000 2.614 137 c HA 0.699 5.267 4.570 -0.003 0.000 0.320 137 c C -1.004 172.794 174.090 -0.487 0.000 1.200 137 c CA -0.792 55.132 56.329 -0.676 0.000 1.700 137 c CB 1.315 43.172 42.510 -1.089 0.000 2.275 137 c HN 0.741 nan 8.230 nan 0.000 0.492 138 L N 2.649 123.796 121.223 -0.127 0.000 2.516 138 L HA 0.491 4.829 4.340 -0.003 0.000 0.267 138 L C -0.991 175.986 176.870 0.179 0.000 0.957 138 L CA -0.169 54.739 54.840 0.113 0.000 0.860 138 L CB 1.078 43.189 42.059 0.087 0.000 1.265 138 L HN 0.622 nan 8.230 nan 0.000 0.403 139 K N 4.076 124.634 120.400 0.264 0.000 2.227 139 K HA 0.872 5.190 4.320 -0.003 0.000 0.280 139 K C -0.836 175.895 176.600 0.219 0.000 1.041 139 K CA -0.304 56.099 56.287 0.195 0.000 0.905 139 K CB 1.584 34.185 32.500 0.169 0.000 1.068 139 K HN 0.733 nan 8.250 nan 0.000 0.470 140 A N 4.322 127.215 122.820 0.121 0.000 2.572 140 A HA 0.623 4.941 4.320 -0.003 0.000 0.295 140 A C -2.821 174.708 177.584 -0.093 0.000 1.072 140 A CA -1.493 50.562 52.037 0.031 0.000 0.691 140 A CB 1.658 20.683 19.000 0.043 0.000 1.291 140 A HN 0.450 nan 8.150 nan 0.000 0.404 141 P HA 0.514 nan 4.420 nan 0.000 0.287 141 P C -0.640 176.578 177.300 -0.137 0.000 1.270 141 P CA -0.330 62.672 63.100 -0.163 0.000 0.844 141 P CB 1.051 32.643 31.700 -0.181 0.000 1.068 142 I N 2.271 122.778 120.570 -0.105 0.000 2.529 142 I HA 0.129 4.298 4.170 -0.003 0.000 0.284 142 I C 0.851 176.940 176.117 -0.048 0.000 1.082 142 I CA -0.386 60.873 61.300 -0.068 0.000 1.406 142 I CB 0.248 38.114 38.000 -0.223 0.000 1.405 142 I HN 0.133 nan 8.210 nan 0.000 0.548 143 L N 4.936 126.173 121.223 0.025 0.000 2.399 143 L HA 0.323 4.661 4.340 -0.003 0.000 0.265 143 L C 0.659 177.544 176.870 0.025 0.000 1.089 143 L CA -0.644 54.203 54.840 0.011 0.000 0.802 143 L CB 1.392 43.469 42.059 0.030 0.000 1.180 143 L HN 0.674 nan 8.230 nan 0.000 0.454 144 S N -1.111 114.595 115.700 0.009 0.000 2.573 144 S HA -0.060 4.408 4.470 -0.003 0.000 0.277 144 S C 0.579 175.203 174.600 0.040 0.000 1.346 144 S CA -0.363 57.845 58.200 0.013 0.000 1.034 144 S CB 1.024 64.227 63.200 0.005 0.000 0.879 144 S HN 0.759 nan 8.310 nan 0.000 0.528 145 D N 1.695 122.120 120.400 0.042 0.000 2.144 145 D HA -0.160 4.478 4.640 -0.003 0.000 0.199 145 D C 2.155 178.489 176.300 0.056 0.000 0.984 145 D CA 1.874 55.911 54.000 0.062 0.000 0.834 145 D CB -0.303 40.529 40.800 0.053 0.000 0.955 145 D HN 0.681 nan 8.370 nan 0.000 0.465 146 S N -0.623 115.100 115.700 0.038 0.000 2.368 146 S HA -0.203 4.265 4.470 -0.003 0.000 0.224 146 S C 2.162 176.781 174.600 0.032 0.000 1.029 146 S CA 1.548 59.768 58.200 0.033 0.000 0.988 146 S CB -0.896 62.316 63.200 0.021 0.000 0.838 146 S HN 0.340 nan 8.310 nan 0.000 0.462 147 S N 0.609 116.325 115.700 0.027 0.000 2.383 147 S HA -0.103 4.365 4.470 -0.003 0.000 0.227 147 S C 2.137 176.753 174.600 0.027 0.000 1.026 147 S CA 0.764 58.974 58.200 0.017 0.000 0.981 147 S CB -1.353 61.853 63.200 0.010 0.000 0.818 147 S HN 0.682 nan 8.310 nan 0.000 0.472 148 c N 2.189 120.826 118.600 0.061 0.000 2.432 148 c HA 0.066 4.635 4.570 -0.003 0.000 0.277 148 c C 2.743 176.915 174.090 0.135 0.000 1.249 148 c CA 1.150 57.543 56.329 0.107 0.000 1.725 148 c CB -1.183 41.403 42.510 0.126 0.000 2.028 148 c HN 0.649 nan 8.230 nan 0.000 0.477 149 K N 0.429 120.895 120.400 0.110 0.000 2.147 149 K HA -0.087 4.231 4.320 -0.003 0.000 0.205 149 K C 2.171 178.822 176.600 0.085 0.000 1.049 149 K CA 1.698 58.055 56.287 0.117 0.000 0.936 149 K CB -0.213 32.340 32.500 0.088 0.000 0.722 149 K HN 0.442 nan 8.250 nan 0.000 0.446 150 S N 0.779 116.504 115.700 0.042 0.000 2.406 150 S HA -0.066 4.402 4.470 -0.003 0.000 0.228 150 S C 2.020 176.598 174.600 -0.037 0.000 1.020 150 S CA 0.995 59.201 58.200 0.009 0.000 0.965 150 S CB -0.008 63.192 63.200 -0.001 0.000 0.798 150 S HN 0.405 nan 8.310 nan 0.000 0.488 151 A N 0.066 122.835 122.820 -0.084 0.000 1.968 151 A HA 0.102 4.420 4.320 -0.003 0.000 0.217 151 A C 0.319 177.634 177.584 -0.449 0.000 1.169 151 A CA 0.842 52.699 52.037 -0.299 0.000 0.638 151 A CB -0.224 18.537 19.000 -0.399 0.000 0.812 151 A HN 0.511 nan 8.150 nan 0.000 0.446 152 Y N 0.329 120.663 120.300 0.056 0.000 2.584 152 Y HA 0.293 4.840 4.550 -0.004 0.000 0.358 152 Y C -2.553 173.411 175.900 0.107 0.000 1.028 152 Y CA -3.364 54.803 58.100 0.112 0.000 1.148 152 Y CB 0.526 39.096 38.460 0.183 0.000 1.126 152 Y HN 0.148 nan 8.280 nan 0.000 0.658 153 P HA 0.022 nan 4.420 nan 0.000 0.264 153 P C 1.001 178.378 177.300 0.127 0.000 1.183 153 P CA 1.354 64.527 63.100 0.122 0.000 0.763 153 P CB 1.137 32.881 31.700 0.072 0.000 0.807 154 G N 3.320 112.182 108.800 0.103 0.000 2.168 154 G HA2 -0.300 3.658 3.960 -0.003 0.000 0.257 154 G HA3 -0.300 3.658 3.960 -0.003 0.000 0.257 154 G C 0.587 175.537 174.900 0.082 0.000 0.997 154 G CA 0.645 45.791 45.100 0.077 0.000 0.708 154 G HN 0.607 nan 8.290 nan 0.000 0.520 155 Q N -1.209 118.679 119.800 0.146 0.000 2.210 155 Q HA 0.344 4.682 4.340 -0.003 0.000 0.252 155 Q C 0.747 176.881 176.000 0.224 0.000 0.811 155 Q CA -0.233 55.659 55.803 0.148 0.000 0.953 155 Q CB 1.095 29.965 28.738 0.220 0.000 1.136 155 Q HN 0.488 nan 8.270 nan 0.000 0.491 156 I N 2.996 123.704 120.570 0.229 0.000 2.337 156 I HA 0.144 4.312 4.170 -0.003 0.000 0.291 156 I C 0.822 177.023 176.117 0.141 0.000 1.046 156 I CA 0.196 61.620 61.300 0.208 0.000 1.324 156 I CB 0.368 38.477 38.000 0.182 0.000 1.409 156 I HN 0.112 nan 8.210 nan 0.000 0.494 157 T N 1.601 116.236 114.554 0.134 0.000 2.884 157 T HA 0.242 4.590 4.350 -0.003 0.000 0.277 157 T C 1.223 175.979 174.700 0.095 0.000 0.976 157 T CA -0.226 61.930 62.100 0.094 0.000 0.956 157 T CB 1.198 70.112 68.868 0.077 0.000 1.113 157 T HN 0.567 nan 8.240 nan 0.000 0.554 158 S N 0.032 115.772 115.700 0.067 0.000 2.595 158 S HA -0.031 4.437 4.470 -0.003 0.000 0.235 158 S C 0.926 175.567 174.600 0.069 0.000 0.974 158 S CA 0.072 58.307 58.200 0.058 0.000 0.942 158 S CB -0.635 62.580 63.200 0.025 0.000 0.766 158 S HN 0.697 nan 8.310 nan 0.000 0.536 159 N N 0.787 119.544 118.700 0.094 0.000 2.251 159 N HA 0.380 5.118 4.740 -0.003 0.000 0.217 159 N C -0.435 175.195 175.510 0.201 0.000 1.124 159 N CA 0.219 53.354 53.050 0.141 0.000 0.843 159 N CB 0.355 38.945 38.487 0.173 0.000 1.024 159 N HN 0.520 nan 8.380 nan 0.000 0.501 160 M N 0.286 119.993 119.600 0.177 0.000 2.619 160 M HA 0.505 4.983 4.480 -0.003 0.000 0.297 160 M C -1.354 175.071 176.300 0.207 0.000 1.229 160 M CA -1.050 54.330 55.300 0.134 0.000 0.860 160 M CB 2.653 35.320 32.600 0.112 0.000 1.741 160 M HN -0.040 nan 8.290 nan 0.000 0.462 161 F N -1.020 118.974 119.950 0.072 0.000 2.654 161 F HA 0.791 5.314 4.527 -0.006 0.000 0.308 161 F C -1.678 174.171 175.800 0.081 0.000 1.108 161 F CA -1.332 56.707 58.000 0.065 0.000 0.957 161 F CB 0.651 39.690 39.000 0.065 0.000 1.309 161 F HN 0.538 nan 8.300 nan 0.000 0.446 162 c N 2.384 121.168 118.600 0.307 0.000 2.364 162 c HA 0.991 5.559 4.570 -0.003 0.000 0.356 162 c C 0.228 174.544 174.090 0.376 0.000 1.201 162 c CA 0.117 56.573 56.329 0.211 0.000 2.227 162 c CB 0.592 43.184 42.510 0.135 0.000 2.387 162 c HN 1.138 nan 8.230 nan 0.000 0.546 163 A N 1.562 124.580 122.820 0.329 0.000 2.547 163 A HA 0.951 5.269 4.320 -0.003 0.000 0.297 163 A C -0.164 177.494 177.584 0.124 0.000 1.056 163 A CA 0.406 52.559 52.037 0.194 0.000 0.688 163 A CB 1.183 20.248 19.000 0.109 0.000 1.282 163 A HN 2.178 nan 8.150 nan 0.000 0.400 164 G N -0.192 108.558 108.800 -0.083 0.000 2.225 164 G HA2 0.371 4.329 3.960 -0.003 0.000 0.203 164 G HA3 0.371 4.329 3.960 -0.003 0.000 0.203 164 G C -1.729 172.891 174.900 -0.468 0.000 1.335 164 G CA -0.247 44.785 45.100 -0.114 0.000 1.183 164 G HN 1.383 nan 8.290 nan 0.000 0.488 165 Y N 0.242 120.576 120.300 0.056 0.000 2.386 165 Y HA 0.591 5.141 4.550 0.001 0.000 0.334 165 Y C 1.304 177.218 175.900 0.024 0.000 1.002 165 Y CA -0.877 57.245 58.100 0.036 0.000 1.068 165 Y CB 1.837 40.314 38.460 0.029 0.000 1.203 165 Y HN 0.427 nan 8.280 nan 0.000 0.443 166 L N 1.935 123.229 121.223 0.118 0.000 2.362 166 L HA -0.132 4.206 4.340 -0.003 0.000 0.219 166 L C 2.107 179.018 176.870 0.068 0.000 1.134 166 L CA 1.147 56.024 54.840 0.062 0.000 0.807 166 L CB -0.062 42.013 42.059 0.026 0.000 0.927 166 L HN 0.742 nan 8.230 nan 0.000 0.447 167 E N 0.839 121.103 120.200 0.106 0.000 2.358 167 E HA 0.055 4.403 4.350 -0.003 0.000 0.195 167 E C 1.089 177.723 176.600 0.058 0.000 1.010 167 E CA 0.815 57.256 56.400 0.069 0.000 0.856 167 E CB -0.012 29.728 29.700 0.066 0.000 0.795 167 E HN 0.330 nan 8.360 nan 0.000 0.504 168 G N -0.000 108.855 108.800 0.091 0.000 2.698 168 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.225 168 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.225 168 G C 0.751 175.671 174.900 0.033 0.000 1.345 168 G CA 0.594 45.735 45.100 0.069 0.000 0.871 168 G HN 0.986 nan 8.290 nan 0.000 0.540 169 G N -1.703 107.109 108.800 0.020 0.000 2.299 169 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.237 169 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.237 169 G C 0.287 175.175 174.900 -0.020 0.000 1.027 169 G CA 1.596 46.688 45.100 -0.014 0.000 0.619 169 G HN 1.470 nan 8.290 nan 0.000 0.513 170 K N 0.598 121.001 120.400 0.006 0.000 2.507 170 K HA 0.633 4.952 4.320 -0.003 0.000 0.252 170 K C -1.442 175.254 176.600 0.160 0.000 0.943 170 K CA -0.737 55.573 56.287 0.039 0.000 0.808 170 K CB 2.534 34.976 32.500 -0.097 0.000 1.142 170 K HN 0.190 nan 8.250 nan 0.000 0.426 171 D N 0.400 120.878 120.400 0.130 0.000 2.769 171 D HA 0.131 4.769 4.640 -0.003 0.000 0.309 171 D C -1.002 175.371 176.300 0.121 0.000 1.315 171 D CA -0.264 53.826 54.000 0.150 0.000 0.780 171 D CB 1.456 42.327 40.800 0.118 0.000 1.312 171 D HN 0.422 nan 8.370 nan 0.000 0.437 172 S N -0.538 115.248 115.700 0.144 0.000 2.707 172 S HA 0.805 5.273 4.470 -0.003 0.000 0.276 172 S C -0.007 174.639 174.600 0.077 0.000 1.179 172 S CA -0.425 57.850 58.200 0.125 0.000 0.992 172 S CB 1.482 64.799 63.200 0.195 0.000 1.030 172 S HN 0.731 nan 8.310 nan 0.000 0.554 173 c N -0.426 118.219 118.600 0.075 0.000 3.314 173 c HA 0.475 5.043 4.570 -0.003 0.000 0.344 173 c C -0.908 173.250 174.090 0.112 0.000 1.461 173 c CA -0.547 55.822 56.329 0.066 0.000 1.249 173 c CB 1.109 43.632 42.510 0.021 0.000 1.632 173 c HN 1.102 nan 8.230 nan 0.000 0.452 174 Q N 0.621 120.498 119.800 0.129 0.000 2.283 174 Q HA 0.372 4.710 4.340 -0.003 0.000 0.301 174 Q C 1.092 177.274 176.000 0.304 0.000 1.063 174 Q CA 1.940 57.871 55.803 0.212 0.000 0.952 174 Q CB 0.175 29.053 28.738 0.233 0.000 1.166 174 Q HN 1.654 nan 8.270 nan 0.000 0.381 175 G N 3.802 112.802 108.800 0.334 0.000 2.284 175 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.216 175 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.216 175 G C 0.413 175.556 174.900 0.404 0.000 1.009 175 G CA 0.209 45.572 45.100 0.438 0.000 0.625 175 G HN 0.734 nan 8.290 nan 0.000 0.501 176 D N 1.460 122.025 120.400 0.275 0.000 2.348 176 D HA 0.174 4.812 4.640 -0.003 0.000 0.211 176 D C 1.340 177.756 176.300 0.193 0.000 0.998 176 D CA 0.875 55.006 54.000 0.219 0.000 0.873 176 D CB 0.009 40.901 40.800 0.153 0.000 0.925 176 D HN 0.440 nan 8.370 nan 0.000 0.524 177 S N -0.011 115.806 115.700 0.194 0.000 2.715 177 S HA 0.212 4.680 4.470 -0.003 0.000 0.318 177 S C 1.636 176.268 174.600 0.053 0.000 1.242 177 S CA 0.676 58.974 58.200 0.163 0.000 1.044 177 S CB 0.578 63.910 63.200 0.219 0.000 0.760 177 S HN 0.476 nan 8.310 nan 0.000 0.501 178 G N 2.225 111.050 108.800 0.042 0.000 2.234 178 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.260 178 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.260 178 G C 0.481 175.427 174.900 0.075 0.000 0.987 178 G CA 0.072 45.177 45.100 0.008 0.000 0.625 178 G HN 1.205 nan 8.290 nan 0.000 0.532 179 G N 0.731 109.602 108.800 0.117 0.000 2.684 179 G HA2 0.559 4.517 3.960 -0.003 0.000 0.255 179 G HA3 0.559 4.517 3.960 -0.003 0.000 0.255 179 G C -1.748 173.241 174.900 0.148 0.000 1.219 179 G CA -0.081 45.101 45.100 0.137 0.000 0.901 179 G HN 0.403 nan 8.290 nan 0.000 0.548 180 P HA 0.373 nan 4.420 nan 0.000 0.284 180 P C -0.957 176.405 177.300 0.103 0.000 1.258 180 P CA -0.469 62.724 63.100 0.155 0.000 0.824 180 P CB 2.030 33.889 31.700 0.265 0.000 1.038 181 V N 2.909 122.858 119.914 0.059 0.000 2.398 181 V HA 0.179 4.297 4.120 -0.003 0.000 0.282 181 V C 0.082 176.181 176.094 0.009 0.000 1.014 181 V CA -0.608 61.686 62.300 -0.010 0.000 0.838 181 V CB 1.754 33.529 31.823 -0.079 0.000 1.018 181 V HN 0.269 nan 8.190 nan 0.000 0.432 182 V N 3.815 123.730 119.914 0.002 0.000 2.435 182 V HA 0.496 4.614 4.120 -0.003 0.000 0.290 182 V C -0.168 175.910 176.094 -0.027 0.000 1.030 182 V CA -0.347 61.926 62.300 -0.044 0.000 0.881 182 V CB 1.725 33.496 31.823 -0.086 0.000 0.983 182 V HN 0.947 nan 8.190 nan 0.000 0.445 183 c N 2.676 121.247 118.600 -0.048 0.000 2.381 183 c HA 0.552 5.120 4.570 -0.003 0.000 0.328 183 c C 0.845 174.910 174.090 -0.043 0.000 1.190 183 c CA -0.843 55.459 56.329 -0.045 0.000 1.369 183 c CB 0.266 42.731 42.510 -0.074 0.000 2.029 183 c HN 1.012 nan 8.230 nan 0.000 0.448 184 S N 1.409 117.093 115.700 -0.026 0.000 3.682 184 S HA -0.105 4.363 4.470 -0.003 0.000 0.354 184 S C 1.226 175.811 174.600 -0.025 0.000 1.034 184 S CA 1.642 59.830 58.200 -0.021 0.000 1.084 184 S CB -1.452 61.731 63.200 -0.028 0.000 0.903 184 S HN 2.479 nan 8.310 nan 0.000 0.470 185 G N -0.557 108.226 108.800 -0.028 0.000 2.155 185 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.257 185 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.257 185 G C -0.218 174.633 174.900 -0.083 0.000 0.983 185 G CA 0.739 45.813 45.100 -0.044 0.000 0.676 185 G HN 0.548 nan 8.290 nan 0.000 0.528 186 K N -0.486 119.863 120.400 -0.086 0.000 2.316 186 K HA 0.589 4.907 4.320 -0.003 0.000 0.251 186 K C -0.459 176.081 176.600 -0.100 0.000 0.934 186 K CA -1.327 54.908 56.287 -0.086 0.000 0.802 186 K CB 2.196 34.664 32.500 -0.053 0.000 1.171 186 K HN 0.224 nan 8.250 nan 0.000 0.426 187 L N 3.777 124.940 121.223 -0.099 0.000 2.363 187 L HA 0.083 4.421 4.340 -0.003 0.000 0.286 187 L C 0.881 177.762 176.870 0.018 0.000 1.106 187 L CA 0.743 55.543 54.840 -0.066 0.000 0.859 187 L CB 0.274 42.297 42.059 -0.061 0.000 1.223 187 L HN 0.433 nan 8.230 nan 0.000 0.446 188 Q N 3.642 123.466 119.800 0.042 0.000 2.392 188 Q HA 0.391 4.729 4.340 -0.003 0.000 0.219 188 Q C 0.550 176.730 176.000 0.300 0.000 0.895 188 Q CA 0.613 56.473 55.803 0.095 0.000 0.929 188 Q CB 1.176 29.896 28.738 -0.030 0.000 1.077 188 Q HN 0.781 nan 8.270 nan 0.000 0.532 189 G N 0.113 109.086 108.800 0.289 0.000 2.694 189 G HA2 0.686 4.644 3.960 -0.003 0.000 0.290 189 G HA3 0.686 4.644 3.960 -0.003 0.000 0.290 189 G C -1.371 173.643 174.900 0.189 0.000 1.386 189 G CA -0.560 44.736 45.100 0.328 0.000 0.872 189 G HN 0.016 nan 8.290 nan 0.000 0.475 190 I N 0.570 121.254 120.570 0.190 0.000 2.533 190 I HA 0.244 4.412 4.170 -0.003 0.000 0.290 190 I C -0.084 176.189 176.117 0.260 0.000 1.056 190 I CA -1.078 60.332 61.300 0.183 0.000 1.057 190 I CB 2.469 40.539 38.000 0.117 0.000 1.240 190 I HN 0.150 nan 8.210 nan 0.000 0.423 191 V N 5.148 125.234 119.914 0.288 0.000 2.452 191 V HA -0.044 4.074 4.120 -0.003 0.000 0.286 191 V C 0.895 177.055 176.094 0.111 0.000 0.995 191 V CA 0.778 63.215 62.300 0.228 0.000 1.116 191 V CB 0.567 32.527 31.823 0.228 0.000 0.954 191 V HN 0.968 nan 8.190 nan 0.000 0.473 192 S N 5.314 120.969 115.700 -0.076 0.000 2.877 192 S HA 0.326 4.794 4.470 -0.003 0.000 0.230 192 S C 0.179 174.856 174.600 0.127 0.000 0.999 192 S CA 0.150 58.422 58.200 0.121 0.000 0.866 192 S CB 0.462 63.727 63.200 0.108 0.000 0.819 192 S HN 0.886 nan 8.310 nan 0.000 0.607 193 W N -0.480 120.631 121.300 -0.314 0.000 2.803 193 W HA 0.612 5.275 4.660 0.006 0.000 0.424 193 W C -0.267 176.062 176.519 -0.318 0.000 1.092 193 W CA -0.336 56.833 57.345 -0.294 0.000 1.184 193 W CB 0.179 29.459 29.460 -0.299 0.000 1.470 193 W HN 0.585 nan 8.180 nan 0.000 0.598 194 G N -0.152 108.686 108.800 0.064 0.000 2.317 194 G HA2 0.395 4.353 3.960 -0.003 0.000 0.293 194 G HA3 0.395 4.353 3.960 -0.003 0.000 0.293 194 G C -2.078 172.954 174.900 0.221 0.000 1.287 194 G CA -0.666 44.373 45.100 -0.101 0.000 0.850 194 G HN 0.548 nan 8.290 nan 0.000 0.515 195 S N 0.658 116.520 115.700 0.270 0.000 2.601 195 S HA 0.686 5.154 4.470 -0.003 0.000 0.312 195 S C 0.729 175.421 174.600 0.154 0.000 1.107 195 S CA 0.756 59.108 58.200 0.254 0.000 1.129 195 S CB 0.474 63.876 63.200 0.337 0.000 0.982 195 S HN 2.382 nan 8.310 nan 0.000 0.469 196 G N 2.150 111.019 108.800 0.114 0.000 2.645 196 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.246 196 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.246 196 G C -0.392 174.553 174.900 0.074 0.000 1.322 196 G CA -0.222 44.927 45.100 0.082 0.000 0.898 196 G HN 0.878 nan 8.290 nan 0.000 0.573 197 c N -0.382 118.253 118.600 0.057 0.000 2.482 197 c HA 0.842 5.410 4.570 -0.003 0.000 0.317 197 c C 1.149 175.267 174.090 0.047 0.000 1.197 197 c CA 0.831 57.190 56.329 0.051 0.000 1.432 197 c CB 0.471 43.003 42.510 0.036 0.000 2.062 197 c HN 2.695 nan 8.230 nan 0.000 0.471 198 A N 2.286 125.141 122.820 0.059 0.000 2.826 198 A HA -0.173 4.145 4.320 -0.003 0.000 0.274 198 A C 0.270 177.883 177.584 0.048 0.000 1.443 198 A CA 0.968 53.040 52.037 0.059 0.000 0.833 198 A CB -1.503 17.521 19.000 0.041 0.000 1.023 198 A HN 0.847 nan 8.150 nan 0.000 0.600 199 Q N -0.015 119.814 119.800 0.049 0.000 2.306 199 Q HA 0.344 4.682 4.340 -0.003 0.000 0.241 199 Q C 0.415 176.432 176.000 0.028 0.000 0.948 199 Q CA -0.263 55.562 55.803 0.035 0.000 0.886 199 Q CB 0.801 29.562 28.738 0.037 0.000 1.227 199 Q HN 0.604 nan 8.270 nan 0.000 0.457 200 K N 1.472 121.882 120.400 0.017 0.000 2.448 200 K HA -0.095 4.223 4.320 -0.003 0.000 0.278 200 K C -0.220 176.371 176.600 -0.015 0.000 1.009 200 K CA 0.582 56.874 56.287 0.010 0.000 0.995 200 K CB 0.033 32.536 32.500 0.006 0.000 0.917 200 K HN 0.671 nan 8.250 nan 0.000 0.481 201 N N 1.690 120.376 118.700 -0.023 0.000 2.778 201 N HA -0.168 4.570 4.740 -0.003 0.000 0.249 201 N C -1.145 174.270 175.510 -0.159 0.000 1.069 201 N CA 0.703 53.708 53.050 -0.076 0.000 0.831 201 N CB -0.258 38.182 38.487 -0.078 0.000 1.142 201 N HN 0.477 nan 8.380 nan 0.000 0.573 202 K N 0.074 120.416 120.400 -0.096 0.000 2.842 202 K HA 0.278 4.596 4.320 -0.003 0.000 0.176 202 K C -2.514 174.122 176.600 0.059 0.000 1.080 202 K CA -1.229 54.998 56.287 -0.101 0.000 0.954 202 K CB 1.264 33.763 32.500 -0.001 0.000 1.203 202 K HN 0.174 nan 8.250 nan 0.000 0.611 203 P HA 0.070 nan 4.420 nan 0.000 0.274 203 P C 0.415 177.765 177.300 0.083 0.000 1.246 203 P CA -0.163 62.999 63.100 0.104 0.000 0.795 203 P CB 0.899 32.652 31.700 0.088 0.000 1.006 204 G N 0.139 108.958 108.800 0.031 0.000 2.491 204 G HA2 0.388 4.346 3.960 -0.003 0.000 0.242 204 G HA3 0.388 4.346 3.960 -0.003 0.000 0.242 204 G C -0.508 174.072 174.900 -0.534 0.000 1.266 204 G CA -0.351 44.601 45.100 -0.246 0.000 0.844 204 G HN 0.354 nan 8.290 nan 0.000 0.571 205 V N 1.767 121.035 119.914 -1.078 0.000 2.513 205 V HA 0.506 4.624 4.120 -0.003 0.000 0.299 205 V C -0.929 174.378 176.094 -1.311 0.000 1.035 205 V CA -0.608 60.992 62.300 -1.167 0.000 0.889 205 V CB 1.121 31.803 31.823 -1.902 0.000 0.988 205 V HN 0.641 nan 8.190 nan 0.000 0.440 206 Y N 0.460 120.336 120.300 -0.706 0.000 2.499 206 Y HA 0.488 5.034 4.550 -0.006 0.000 0.347 206 Y C 0.709 176.295 175.900 -0.523 0.000 0.987 206 Y CA -0.933 56.768 58.100 -0.665 0.000 1.044 206 Y CB 1.803 39.672 38.460 -0.985 0.000 1.245 206 Y HN 0.527 nan 8.280 nan 0.000 0.461 207 T N 2.336 116.851 114.554 -0.065 0.000 2.888 207 T HA 0.056 4.404 4.350 -0.003 0.000 0.301 207 T C 0.072 174.892 174.700 0.200 0.000 1.001 207 T CA -0.455 61.691 62.100 0.077 0.000 1.147 207 T CB 0.132 69.041 68.868 0.069 0.000 0.931 207 T HN 0.391 nan 8.240 nan 0.000 0.541 208 K N 4.028 124.636 120.400 0.347 0.000 2.127 208 K HA 0.187 4.505 4.320 -0.003 0.000 0.261 208 K C 1.114 177.975 176.600 0.434 0.000 1.129 208 K CA -0.324 56.249 56.287 0.478 0.000 0.993 208 K CB -0.233 32.501 32.500 0.390 0.000 1.410 208 K HN 0.399 nan 8.250 nan 0.000 0.380 209 V N 3.141 123.299 119.914 0.406 0.000 2.453 209 V HA -0.388 3.730 4.120 -0.003 0.000 0.252 209 V C 2.356 178.623 176.094 0.288 0.000 1.068 209 V CA 2.002 64.531 62.300 0.381 0.000 1.070 209 V CB -1.114 30.859 31.823 0.251 0.000 0.664 209 V HN 1.002 nan 8.190 nan 0.000 0.461 210 c N 0.138 118.840 118.600 0.169 0.000 2.410 210 c HA -0.146 4.422 4.570 -0.003 0.000 0.281 210 c C 2.173 176.276 174.090 0.021 0.000 1.318 210 c CA 1.078 57.455 56.329 0.079 0.000 1.776 210 c CB -2.170 40.358 42.510 0.031 0.000 1.942 210 c HN 0.659 nan 8.230 nan 0.000 0.508 211 N N -0.730 117.929 118.700 -0.067 0.000 2.494 211 N HA 0.002 4.740 4.740 -0.003 0.000 0.182 211 N C 0.518 175.764 175.510 -0.440 0.000 1.076 211 N CA 1.029 53.889 53.050 -0.316 0.000 0.908 211 N CB -0.120 38.030 38.487 -0.562 0.000 0.967 211 N HN 0.695 nan 8.380 nan 0.000 0.449 212 Y N -0.786 119.598 120.300 0.140 0.000 2.481 212 Y HA 0.204 4.751 4.550 -0.005 0.000 0.247 212 Y C 1.761 177.816 175.900 0.259 0.000 1.151 212 Y CA -0.308 57.940 58.100 0.246 0.000 1.238 212 Y CB 0.182 38.822 38.460 0.300 0.000 1.179 212 Y HN -0.153 nan 8.280 nan 0.000 0.524 213 V N -0.769 119.286 119.914 0.236 0.000 2.332 213 V HA -0.314 3.804 4.120 -0.003 0.000 0.248 213 V C 2.166 178.330 176.094 0.117 0.000 1.055 213 V CA 2.417 64.805 62.300 0.148 0.000 1.038 213 V CB -0.696 31.174 31.823 0.078 0.000 0.651 213 V HN 0.369 nan 8.190 nan 0.000 0.450 214 S N -1.428 114.349 115.700 0.129 0.000 2.356 214 S HA -0.256 4.212 4.470 -0.003 0.000 0.223 214 S C 1.511 176.195 174.600 0.140 0.000 1.032 214 S CA 1.898 60.160 58.200 0.103 0.000 1.005 214 S CB -0.461 62.799 63.200 0.098 0.000 0.867 214 S HN 0.812 nan 8.310 nan 0.000 0.449 215 W N 2.221 123.561 121.300 0.066 0.000 2.381 215 W HA -0.001 4.657 4.660 -0.004 0.000 0.301 215 W C 1.645 178.168 176.519 0.007 0.000 1.205 215 W CA 0.839 58.221 57.345 0.063 0.000 1.285 215 W CB -0.488 29.079 29.460 0.179 0.000 1.133 215 W HN 0.185 nan 8.180 nan 0.000 0.521 216 I N 0.933 121.446 120.570 -0.096 0.000 2.179 216 I HA -0.345 3.823 4.170 -0.003 0.000 0.242 216 I C 2.466 178.322 176.117 -0.434 0.000 1.088 216 I CA 1.768 62.815 61.300 -0.422 0.000 1.357 216 I CB -0.629 37.304 38.000 -0.111 0.000 1.051 216 I HN -0.065 nan 8.210 nan 0.000 0.409 217 K N 0.418 120.679 120.400 -0.230 0.000 2.026 217 K HA -0.218 4.100 4.320 -0.003 0.000 0.208 217 K C 2.170 178.622 176.600 -0.246 0.000 1.048 217 K CA 1.475 57.633 56.287 -0.214 0.000 0.929 217 K CB -0.203 32.233 32.500 -0.107 0.000 0.713 217 K HN 0.414 nan 8.250 nan 0.000 0.439 218 Q N -0.102 119.573 119.800 -0.209 0.000 2.119 218 Q HA -0.110 4.228 4.340 -0.003 0.000 0.201 218 Q C 2.088 177.922 176.000 -0.276 0.000 0.972 218 Q CA 1.667 57.362 55.803 -0.180 0.000 0.847 218 Q CB -0.120 28.564 28.738 -0.091 0.000 0.903 218 Q HN 0.292 nan 8.270 nan 0.000 0.433 219 T N 1.324 115.596 114.554 -0.471 0.000 2.737 219 T HA -0.089 4.259 4.350 -0.003 0.000 0.265 219 T C 1.882 176.226 174.700 -0.593 0.000 1.038 219 T CA 0.909 62.672 62.100 -0.562 0.000 1.144 219 T CB -0.150 68.151 68.868 -0.945 0.000 0.866 219 T HN 0.197 nan 8.240 nan 0.000 0.434 220 I N 1.356 121.458 120.570 -0.779 0.000 2.286 220 I HA -0.154 4.014 4.170 -0.003 0.000 0.248 220 I C 2.817 178.710 176.117 -0.373 0.000 1.115 220 I CA 0.970 61.723 61.300 -0.912 0.000 1.392 220 I CB -0.411 37.018 38.000 -0.953 0.000 1.065 220 I HN 0.188 nan 8.210 nan 0.000 0.418 221 A N -0.565 122.095 122.820 -0.266 0.000 2.121 221 A HA -0.099 4.219 4.320 -0.003 0.000 0.218 221 A C 2.129 179.670 177.584 -0.073 0.000 1.154 221 A CA 1.620 53.580 52.037 -0.129 0.000 0.679 221 A CB -0.260 18.674 19.000 -0.110 0.000 0.795 221 A HN 0.387 nan 8.150 nan 0.000 0.458 222 S N -0.812 114.836 115.700 -0.087 0.000 2.650 222 S HA 0.240 4.708 4.470 -0.003 0.000 0.240 222 S C -0.123 174.493 174.600 0.027 0.000 1.007 222 S CA -0.475 57.709 58.200 -0.027 0.000 0.984 222 S CB 0.010 63.188 63.200 -0.038 0.000 0.910 222 S HN 0.655 nan 8.310 nan 0.000 0.509 223 N N 0.000 118.750 118.700 0.083 0.000 1.763 223 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 223 N CA 0.000 53.187 53.050 0.229 0.000 0.885 223 N CB 0.000 38.689 38.487 0.337 0.000 1.341 223 N HN 0.000 nan 8.380 nan 0.000 0.667