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 3f1h_1_Z DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPEDVEK LAEEAAA 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.894 175.900 -0.010 0.000 1.272 3 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 3 Y CB 0.000 38.471 38.460 0.018 0.000 1.050 4 R N 1.609 122.185 120.500 0.127 0.000 2.720 4 R HA 0.898 5.238 4.340 -0.000 0.000 0.272 4 R C -1.582 174.733 176.300 0.025 0.000 0.991 4 R CA -1.242 54.882 56.100 0.040 0.000 1.010 4 R CB 2.609 32.911 30.300 0.004 0.000 1.141 4 R HN 0.718 nan 8.270 nan 0.000 0.494 5 L N 1.293 122.495 121.223 -0.035 0.000 2.592 5 L HA 0.312 4.652 4.340 -0.000 0.000 0.258 5 L C -1.641 175.151 176.870 -0.129 0.000 0.926 5 L CA -0.916 53.893 54.840 -0.050 0.000 0.885 5 L CB 1.973 44.017 42.059 -0.025 0.000 1.380 5 L HN 0.403 nan 8.230 nan 0.000 0.415 6 K N 3.978 124.301 120.400 -0.128 0.000 2.284 6 K HA 0.707 5.026 4.320 -0.000 0.000 0.287 6 K C -0.352 176.003 176.600 -0.409 0.000 1.081 6 K CA 0.270 56.398 56.287 -0.265 0.000 0.910 6 K CB 1.123 33.492 32.500 -0.219 0.000 1.088 6 K HN 0.609 nan 8.250 nan 0.000 0.478 7 A N 3.997 126.507 122.820 -0.516 0.000 2.240 7 A HA 0.668 4.988 4.320 -0.000 0.000 0.292 7 A C -1.114 175.911 177.584 -0.933 0.000 1.121 7 A CA -0.293 51.409 52.037 -0.558 0.000 0.851 7 A CB 0.264 18.983 19.000 -0.468 0.000 1.167 7 A HN 0.714 nan 8.150 nan 0.000 0.503 8 Y N -2.644 117.323 120.300 -0.555 0.000 2.544 8 Y HA 0.440 4.990 4.550 -0.000 0.000 0.342 8 Y C -1.064 174.602 175.900 -0.389 0.000 1.062 8 Y CA -0.361 57.412 58.100 -0.545 0.000 1.023 8 Y CB 1.489 39.404 38.460 -0.910 0.000 1.308 8 Y HN 0.624 nan 8.280 nan 0.000 0.457 9 Y N 2.257 122.654 120.300 0.160 0.000 2.304 9 Y HA 0.474 5.024 4.550 -0.000 0.000 0.327 9 Y C 0.506 176.645 175.900 0.398 0.000 1.209 9 Y CA -0.057 58.175 58.100 0.220 0.000 1.299 9 Y CB 0.951 39.494 38.460 0.139 0.000 1.249 9 Y HN 0.406 nan 8.280 nan 0.000 0.519 10 R N 1.491 122.272 120.500 0.467 0.000 2.888 10 R HA 0.443 4.783 4.340 -0.000 0.000 0.264 10 R C -0.848 175.578 176.300 0.209 0.000 1.045 10 R CA -0.337 55.952 56.100 0.314 0.000 0.962 10 R CB 2.167 32.636 30.300 0.280 0.000 1.210 10 R HN 0.802 nan 8.270 nan 0.000 0.479 11 E N 0.117 120.387 120.200 0.117 0.000 4.161 11 E HA 0.248 4.598 4.350 -0.000 0.000 0.171 11 E C 0.801 177.428 176.600 0.045 0.000 1.256 11 E CA 0.577 57.028 56.400 0.086 0.000 0.777 11 E CB -0.471 29.276 29.700 0.077 0.000 2.798 11 E HN 0.624 nan 8.360 nan 0.000 0.642 12 G N 0.324 109.140 108.800 0.027 0.000 2.623 12 G HA2 0.052 4.012 3.960 -0.000 0.000 0.214 12 G HA3 0.052 4.012 3.960 -0.000 0.000 0.214 12 G C -0.100 174.796 174.900 -0.006 0.000 1.138 12 G CA 0.208 45.314 45.100 0.011 0.000 0.794 12 G HN 0.188 nan 8.290 nan 0.000 0.535 13 E N 0.684 120.872 120.200 -0.020 0.000 2.438 13 E HA 0.252 4.602 4.350 -0.000 0.000 0.261 13 E C 0.008 176.581 176.600 -0.045 0.000 1.103 13 E CA 0.329 56.703 56.400 -0.044 0.000 0.959 13 E CB 0.539 30.190 29.700 -0.082 0.000 0.958 13 E HN 0.204 nan 8.360 nan 0.000 0.447 14 K N 3.824 124.197 120.400 -0.046 0.000 2.349 14 K HA 0.082 4.402 4.320 -0.000 0.000 0.288 14 K C -1.884 174.687 176.600 -0.048 0.000 1.058 14 K CA -1.190 55.073 56.287 -0.039 0.000 0.953 14 K CB 0.532 33.013 32.500 -0.033 0.000 0.997 14 K HN 0.268 nan 8.250 nan 0.000 0.477 15 P HA -0.275 nan 4.420 nan 0.000 0.216 15 P C 1.142 178.424 177.300 -0.031 0.000 1.153 15 P CA 1.380 64.461 63.100 -0.030 0.000 0.858 15 P CB 0.161 31.853 31.700 -0.014 0.000 0.789 16 S N -0.194 115.490 115.700 -0.027 0.000 2.370 16 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 16 S C 2.144 176.727 174.600 -0.027 0.000 1.033 16 S CA 1.429 59.616 58.200 -0.023 0.000 1.011 16 S CB -1.597 61.591 63.200 -0.020 0.000 0.852 16 S HN 0.148 nan 8.310 nan 0.000 0.457 17 A N 1.661 124.459 122.820 -0.037 0.000 1.933 17 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 17 A C 2.214 179.765 177.584 -0.054 0.000 1.175 17 A CA 1.418 53.430 52.037 -0.042 0.000 0.628 17 A CB -0.799 18.173 19.000 -0.046 0.000 0.814 17 A HN 0.446 nan 8.150 nan 0.000 0.444 18 L N -0.111 121.065 121.223 -0.077 0.000 2.017 18 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 18 L C 2.624 179.465 176.870 -0.048 0.000 1.073 18 L CA 2.044 56.822 54.840 -0.103 0.000 0.745 18 L CB -0.783 41.181 42.059 -0.159 0.000 0.894 18 L HN 0.354 nan 8.230 nan 0.000 0.432 19 R N -0.999 119.485 120.500 -0.027 0.000 2.105 19 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 19 R C 2.328 178.627 176.300 -0.002 0.000 1.135 19 R CA 1.113 57.210 56.100 -0.004 0.000 0.967 19 R CB -0.453 29.847 30.300 -0.000 0.000 0.861 19 R HN 0.178 nan 8.270 nan 0.000 0.442 20 R N 0.697 121.190 120.500 -0.012 0.000 2.096 20 R HA -0.145 4.195 4.340 -0.000 0.000 0.240 20 R C 2.301 178.598 176.300 -0.004 0.000 1.139 20 R CA 1.970 58.065 56.100 -0.008 0.000 0.952 20 R CB -0.588 29.704 30.300 -0.014 0.000 0.854 20 R HN 0.319 nan 8.270 nan 0.000 0.436 21 A N -1.842 120.971 122.820 -0.011 0.000 1.872 21 A HA 0.177 4.497 4.320 -0.000 0.000 0.214 21 A C 1.576 179.167 177.584 0.012 0.000 1.187 21 A CA 1.543 53.577 52.037 -0.005 0.000 0.614 21 A CB -0.269 18.720 19.000 -0.018 0.000 0.826 21 A HN 0.473 nan 8.150 nan 0.000 0.442 22 G N -2.286 106.526 108.800 0.020 0.000 2.321 22 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.174 22 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.174 22 G C -0.232 174.709 174.900 0.068 0.000 1.008 22 G CA -0.176 44.949 45.100 0.042 0.000 0.739 22 G HN 0.200 nan 8.290 nan 0.000 0.502 23 K N 1.244 121.686 120.400 0.069 0.000 2.264 23 K HA 0.448 4.768 4.320 -0.000 0.000 0.277 23 K C 0.085 176.754 176.600 0.115 0.000 1.067 23 K CA -0.726 55.650 56.287 0.149 0.000 0.900 23 K CB 1.847 34.479 32.500 0.219 0.000 1.124 23 K HN 0.395 nan 8.250 nan 0.000 0.469 24 L N 6.016 127.302 121.223 0.104 0.000 2.410 24 L HA 0.255 4.595 4.340 -0.000 0.000 0.273 24 L C -2.282 174.624 176.870 0.061 0.000 1.144 24 L CA -0.742 54.115 54.840 0.027 0.000 0.863 24 L CB 0.363 42.376 42.059 -0.077 0.000 1.140 24 L HN 0.385 nan 8.230 nan 0.000 0.463 25 P HA 0.607 nan 4.420 nan 0.000 0.279 25 P C -0.537 176.716 177.300 -0.079 0.000 1.276 25 P CA -0.278 62.883 63.100 0.102 0.000 0.801 25 P CB 1.590 33.373 31.700 0.138 0.000 1.127 26 G N -1.792 106.951 108.800 -0.095 0.000 2.321 26 G HA2 0.460 4.420 3.960 -0.000 0.000 0.296 26 G HA3 0.460 4.420 3.960 -0.000 0.000 0.296 26 G C -1.962 172.873 174.900 -0.108 0.000 1.287 26 G CA -0.439 44.342 45.100 -0.532 0.000 0.846 26 G HN 0.418 nan 8.290 nan 0.000 0.508 27 V N 0.145 120.008 119.914 -0.085 0.000 3.078 27 V HA 0.844 4.964 4.120 -0.000 0.000 0.311 27 V C -0.118 176.132 176.094 0.261 0.000 1.138 27 V CA -0.673 61.736 62.300 0.183 0.000 1.007 27 V CB 1.959 33.973 31.823 0.318 0.000 1.045 27 V HN 1.216 nan 8.190 nan 0.000 0.432 28 M N 3.129 122.904 119.600 0.292 0.000 2.393 28 M HA 0.936 5.416 4.480 -0.000 0.000 0.299 28 M C -1.376 175.082 176.300 0.263 0.000 1.103 28 M CA -0.536 54.888 55.300 0.206 0.000 0.910 28 M CB 2.307 34.973 32.600 0.109 0.000 1.659 28 M HN 0.826 nan 8.290 nan 0.000 0.445 29 Y N -0.306 120.060 120.300 0.110 0.000 2.732 29 Y HA 0.766 5.316 4.550 -0.000 0.000 0.342 29 Y C -1.927 173.991 175.900 0.030 0.000 1.203 29 Y CA -1.071 57.079 58.100 0.084 0.000 1.092 29 Y CB 0.836 39.367 38.460 0.119 0.000 1.345 29 Y HN 1.030 nan 8.280 nan 0.000 0.458 30 N N 0.216 119.038 118.700 0.203 0.000 3.449 30 N HA 0.230 4.970 4.740 -0.000 0.000 0.312 30 N C -0.141 175.451 175.510 0.137 0.000 1.582 30 N CA -0.721 52.375 53.050 0.078 0.000 0.850 30 N CB 0.843 39.132 38.487 -0.330 0.000 1.822 30 N HN 0.861 nan 8.380 nan 0.000 0.577 31 R N -0.932 119.572 120.500 0.007 0.000 2.303 31 R HA -0.001 4.339 4.340 -0.000 0.000 0.225 31 R C 0.527 176.575 176.300 -0.421 0.000 1.114 31 R CA 1.487 57.462 56.100 -0.207 0.000 1.007 31 R CB -0.647 29.446 30.300 -0.345 0.000 0.861 31 R HN 0.526 nan 8.270 nan 0.000 0.471 32 H N -1.406 117.707 119.070 0.071 0.000 3.207 32 H HA 0.227 4.783 4.556 -0.000 0.000 0.237 32 H C -0.059 175.305 175.328 0.060 0.000 0.959 32 H CA -0.403 55.676 56.048 0.052 0.000 1.091 32 H CB 0.350 30.128 29.762 0.028 0.000 1.447 32 H HN 0.053 nan 8.280 nan 0.000 0.477 33 L N 1.931 123.256 121.223 0.170 0.000 2.358 33 L HA 0.462 4.802 4.340 -0.000 0.000 0.268 33 L C -0.259 176.723 176.870 0.186 0.000 1.032 33 L CA -0.325 54.602 54.840 0.146 0.000 0.805 33 L CB 1.452 43.574 42.059 0.104 0.000 1.253 33 L HN 0.174 nan 8.230 nan 0.000 0.452 34 N N 2.440 121.248 118.700 0.180 0.000 3.343 34 N HA 0.283 5.023 4.740 -0.000 0.000 0.225 34 N C -1.922 173.694 175.510 0.177 0.000 1.096 34 N CA -0.480 52.694 53.050 0.205 0.000 1.040 34 N CB 1.092 39.658 38.487 0.132 0.000 1.611 34 N HN 0.514 nan 8.380 nan 0.000 0.689 35 R N 2.218 122.837 120.500 0.199 0.000 2.584 35 R HA 0.347 4.687 4.340 -0.000 0.000 0.276 35 R C -0.655 175.753 176.300 0.179 0.000 1.046 35 R CA -0.566 55.649 56.100 0.191 0.000 0.906 35 R CB 1.521 31.941 30.300 0.200 0.000 1.215 35 R HN 0.504 nan 8.270 nan 0.000 0.449 36 K N 2.310 122.824 120.400 0.190 0.000 2.349 36 K HA 0.329 4.649 4.320 -0.000 0.000 0.288 36 K C 0.386 177.099 176.600 0.187 0.000 1.058 36 K CA -0.261 56.137 56.287 0.186 0.000 0.953 36 K CB 0.765 33.370 32.500 0.176 0.000 0.997 36 K HN 0.406 nan 8.250 nan 0.000 0.477 37 V N 0.340 120.357 119.914 0.171 0.000 3.103 37 V HA 0.712 4.832 4.120 -0.000 0.000 0.311 37 V C -1.478 174.793 176.094 0.295 0.000 1.322 37 V CA -1.278 61.106 62.300 0.140 0.000 1.063 37 V CB 1.434 33.229 31.823 -0.046 0.000 1.090 37 V HN 0.832 nan 8.190 nan 0.000 0.462 38 Y N -0.399 119.929 120.300 0.047 0.000 2.294 38 Y HA 0.735 5.285 4.550 -0.000 0.000 0.316 38 Y C -0.960 175.016 175.900 0.126 0.000 1.265 38 Y CA -0.819 57.317 58.100 0.060 0.000 1.149 38 Y CB 0.385 38.879 38.460 0.058 0.000 1.293 38 Y HN 1.113 nan 8.280 nan 0.000 0.416 39 V N -0.354 119.594 119.914 0.058 0.000 3.369 39 V HA 0.603 4.723 4.120 -0.000 0.000 0.309 39 V C -0.220 175.979 176.094 0.175 0.000 1.069 39 V CA -0.347 62.003 62.300 0.083 0.000 1.042 39 V CB 1.758 33.670 31.823 0.148 0.000 1.192 39 V HN 0.896 nan 8.190 nan 0.000 0.447 40 D N 0.040 120.560 120.400 0.201 0.000 2.304 40 D HA 0.242 4.882 4.640 -0.000 0.000 0.250 40 D C 0.704 177.121 176.300 0.195 0.000 1.107 40 D CA 0.018 54.129 54.000 0.184 0.000 0.885 40 D CB 1.299 42.197 40.800 0.162 0.000 1.192 40 D HN 0.686 nan 8.370 nan 0.000 0.436 41 L N 4.037 125.357 121.223 0.160 0.000 1.932 41 L HA -0.179 4.161 4.340 -0.000 0.000 0.217 41 L C 2.425 179.421 176.870 0.209 0.000 1.077 41 L CA 1.439 56.385 54.840 0.176 0.000 0.765 41 L CB -0.486 41.645 42.059 0.120 0.000 0.888 41 L HN 0.483 nan 8.230 nan 0.000 0.433 42 V N -0.045 119.957 119.914 0.146 0.000 2.363 42 V HA -0.392 3.728 4.120 -0.000 0.000 0.254 42 V C 2.293 178.466 176.094 0.131 0.000 1.074 42 V CA 2.500 64.874 62.300 0.123 0.000 1.069 42 V CB -0.385 31.491 31.823 0.088 0.000 0.659 42 V HN 0.590 nan 8.190 nan 0.000 0.455 43 E N -0.787 119.502 120.200 0.149 0.000 2.015 43 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 43 E C 2.029 178.731 176.600 0.170 0.000 0.991 43 E CA 1.632 58.117 56.400 0.142 0.000 0.802 43 E CB -0.405 29.383 29.700 0.146 0.000 0.759 43 E HN 0.749 nan 8.360 nan 0.000 0.447 44 F N 2.584 122.590 119.950 0.095 0.000 2.154 44 F HA -0.274 4.253 4.527 -0.000 0.000 0.301 44 F C 1.999 177.889 175.800 0.150 0.000 1.087 44 F CA 1.743 59.814 58.000 0.119 0.000 1.274 44 F CB -0.052 39.017 39.000 0.115 0.000 1.009 44 F HN 0.005 nan 8.300 nan 0.000 0.485 45 D N 0.442 120.967 120.400 0.208 0.000 2.078 45 D HA -0.218 4.422 4.640 -0.000 0.000 0.193 45 D C 2.047 178.332 176.300 -0.025 0.000 0.990 45 D CA 1.696 55.764 54.000 0.113 0.000 0.827 45 D CB -0.075 40.818 40.800 0.155 0.000 0.975 45 D HN 0.364 nan 8.370 nan 0.000 0.451 46 K N 0.213 120.615 120.400 0.003 0.000 2.089 46 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 46 K C 2.278 178.830 176.600 -0.080 0.000 1.048 46 K CA 1.200 57.474 56.287 -0.022 0.000 0.926 46 K CB -0.136 32.373 32.500 0.014 0.000 0.714 46 K HN 0.119 nan 8.250 nan 0.000 0.448 47 V N 0.865 120.712 119.914 -0.113 0.000 2.255 47 V HA -0.201 3.919 4.120 -0.000 0.000 0.243 47 V C 1.973 177.890 176.094 -0.296 0.000 1.038 47 V CA 1.617 63.812 62.300 -0.175 0.000 1.008 47 V CB -0.530 31.216 31.823 -0.128 0.000 0.645 47 V HN 0.247 nan 8.190 nan 0.000 0.449 48 F N 0.587 120.151 119.950 -0.645 0.000 2.216 48 F HA -0.169 4.358 4.527 -0.000 0.000 0.300 48 F C 2.735 178.329 175.800 -0.343 0.000 1.085 48 F CA 1.215 58.825 58.000 -0.649 0.000 1.326 48 F CB -0.075 38.235 39.000 -1.151 0.000 1.027 48 F HN -0.038 nan 8.300 nan 0.000 0.497 49 R N 0.337 120.603 120.500 -0.390 0.000 2.094 49 R HA -0.235 4.105 4.340 -0.000 0.000 0.239 49 R C 2.126 178.233 176.300 -0.323 0.000 1.137 49 R CA 1.935 57.823 56.100 -0.354 0.000 0.943 49 R CB -0.995 29.198 30.300 -0.179 0.000 0.850 49 R HN 0.354 nan 8.270 nan 0.000 0.433 50 Q N -0.296 119.331 119.800 -0.289 0.000 2.096 50 Q HA 0.056 4.396 4.340 -0.000 0.000 0.197 50 Q C 1.868 177.610 176.000 -0.429 0.000 0.964 50 Q CA 1.706 57.344 55.803 -0.274 0.000 0.838 50 Q CB -0.173 28.432 28.738 -0.220 0.000 0.906 50 Q HN 0.340 nan 8.270 nan 0.000 0.444 51 A N 0.028 122.471 122.820 -0.629 0.000 1.825 51 A HA 0.122 4.441 4.320 -0.000 0.000 0.214 51 A C 0.893 178.428 177.584 -0.083 0.000 1.206 51 A CA 1.652 53.348 52.037 -0.567 0.000 0.609 51 A CB -0.958 17.818 19.000 -0.372 0.000 0.851 51 A HN 0.792 nan 8.150 nan 0.000 0.445 52 S N -1.599 114.031 115.700 -0.118 0.000 3.756 52 S HA -0.198 4.272 4.470 -0.000 0.000 0.640 52 S C 0.340 175.091 174.600 0.252 0.000 2.059 52 S CA 0.886 59.067 58.200 -0.032 0.000 2.224 52 S CB -1.788 61.421 63.200 0.014 0.000 0.327 52 S HN 1.858 nan 8.310 nan 0.000 1.789 53 I N -1.159 119.455 120.570 0.073 0.000 3.749 53 I HA 0.337 4.507 4.170 -0.000 0.000 0.314 53 I C 1.573 177.575 176.117 -0.191 0.000 1.267 53 I CA 0.426 61.709 61.300 -0.029 0.000 1.169 53 I CB -0.859 37.103 38.000 -0.063 0.000 1.009 53 I HN 0.623 nan 8.210 nan 0.000 0.444 54 H N -0.516 118.559 119.070 0.009 0.000 2.439 54 H HA 0.298 4.854 4.556 -0.000 0.000 0.299 54 H C 0.184 175.452 175.328 -0.099 0.000 1.033 54 H CA 0.327 56.307 56.048 -0.113 0.000 1.348 54 H CB -0.013 29.545 29.762 -0.340 0.000 1.449 54 H HN 0.368 nan 8.280 nan 0.000 0.544 55 H N 1.580 120.834 119.070 0.306 0.000 2.473 55 H HA 0.219 4.775 4.556 -0.000 0.000 0.327 55 H C 0.298 175.791 175.328 0.274 0.000 1.105 55 H CA -0.582 55.651 56.048 0.308 0.000 1.280 55 H CB 1.790 31.834 29.762 0.469 0.000 1.450 55 H HN -0.115 nan 8.280 nan 0.000 0.492 56 V N 3.937 124.071 119.914 0.367 0.000 2.963 56 V HA 0.016 4.136 4.120 -0.000 0.000 0.306 56 V C 0.707 176.961 176.094 0.266 0.000 1.077 56 V CA -0.046 62.405 62.300 0.251 0.000 1.124 56 V CB 0.184 32.108 31.823 0.167 0.000 0.987 56 V HN 0.466 nan 8.190 nan 0.000 0.487 57 I N 2.107 122.783 120.570 0.177 0.000 2.498 57 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 57 I C -0.343 175.786 176.117 0.020 0.000 1.032 57 I CA -0.312 61.064 61.300 0.126 0.000 1.073 57 I CB 2.059 40.118 38.000 0.097 0.000 1.251 57 I HN 0.314 nan 8.210 nan 0.000 0.426 58 V N 6.546 126.462 119.914 0.003 0.000 2.368 58 V HA 0.328 4.448 4.120 -0.000 0.000 0.266 58 V C 0.279 176.306 176.094 -0.111 0.000 1.045 58 V CA -0.539 61.730 62.300 -0.052 0.000 0.899 58 V CB 0.613 32.414 31.823 -0.036 0.000 1.006 58 V HN 0.468 nan 8.190 nan 0.000 0.470 59 L N 4.519 125.635 121.223 -0.178 0.000 2.375 59 L HA 0.495 4.835 4.340 -0.000 0.000 0.271 59 L C 0.339 177.089 176.870 -0.200 0.000 1.107 59 L CA -0.221 54.467 54.840 -0.252 0.000 0.806 59 L CB 1.146 42.982 42.059 -0.371 0.000 1.146 59 L HN 0.603 nan 8.230 nan 0.000 0.447 60 E N 5.102 125.167 120.200 -0.225 0.000 2.331 60 E HA 0.353 4.703 4.350 -0.000 0.000 0.243 60 E C -0.958 175.492 176.600 -0.249 0.000 0.925 60 E CA -0.344 55.941 56.400 -0.192 0.000 0.760 60 E CB 1.776 31.380 29.700 -0.160 0.000 1.254 60 E HN 0.434 nan 8.360 nan 0.000 0.419 61 L N 2.528 123.636 121.223 -0.190 0.000 2.439 61 L HA 0.325 4.665 4.340 -0.000 0.000 0.259 61 L C -1.438 175.395 176.870 -0.062 0.000 1.129 61 L CA -1.973 52.771 54.840 -0.161 0.000 0.803 61 L CB 0.480 42.511 42.059 -0.047 0.000 1.161 61 L HN 0.138 nan 8.230 nan 0.000 0.462 62 P HA -0.050 nan 4.420 nan 0.000 0.244 62 P C -0.221 177.112 177.300 0.055 0.000 1.211 62 P CA 0.686 63.810 63.100 0.039 0.000 0.760 62 P CB 0.034 31.796 31.700 0.104 0.000 0.961 63 D N -1.183 119.261 120.400 0.074 0.000 2.358 63 D HA 0.159 4.799 4.640 -0.000 0.000 0.224 63 D C 1.750 178.061 176.300 0.017 0.000 1.123 63 D CA 0.305 54.331 54.000 0.045 0.000 0.833 63 D CB -0.358 40.483 40.800 0.068 0.000 0.946 63 D HN 0.092 nan 8.370 nan 0.000 0.505 64 G N 1.129 109.930 108.800 0.002 0.000 2.228 64 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.270 64 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.270 64 G C 0.399 175.286 174.900 -0.021 0.000 0.976 64 G CA 0.014 45.106 45.100 -0.014 0.000 0.636 64 G HN 0.411 nan 8.290 nan 0.000 0.542 65 Q N 1.341 121.134 119.800 -0.012 0.000 2.262 65 Q HA 0.397 4.737 4.340 -0.000 0.000 0.272 65 Q C 0.672 176.642 176.000 -0.049 0.000 1.076 65 Q CA 0.606 56.398 55.803 -0.018 0.000 0.905 65 Q CB 0.683 29.427 28.738 0.009 0.000 1.182 65 Q HN 0.662 nan 8.270 nan 0.000 0.390 66 S N 3.033 118.704 115.700 -0.049 0.000 2.541 66 S HA 0.717 5.187 4.470 -0.000 0.000 0.283 66 S C -0.597 173.965 174.600 -0.064 0.000 1.196 66 S CA -0.784 57.378 58.200 -0.064 0.000 1.062 66 S CB 0.895 64.064 63.200 -0.051 0.000 1.009 66 S HN 0.403 nan 8.310 nan 0.000 0.502 67 L N 2.817 123.990 121.223 -0.084 0.000 2.482 67 L HA 0.516 4.856 4.340 -0.000 0.000 0.263 67 L C -2.580 174.241 176.870 -0.083 0.000 0.957 67 L CA -1.527 53.263 54.840 -0.083 0.000 0.836 67 L CB 2.732 44.731 42.059 -0.099 0.000 1.324 67 L HN 0.516 nan 8.230 nan 0.000 0.406 68 P HA 0.120 nan 4.420 nan 0.000 0.238 68 P C -0.633 176.650 177.300 -0.028 0.000 1.794 68 P CA -0.288 62.793 63.100 -0.031 0.000 1.088 68 P CB -0.178 31.510 31.700 -0.019 0.000 1.923 69 T N 1.051 115.586 114.554 -0.032 0.000 2.799 69 T HA 0.502 4.852 4.350 -0.000 0.000 0.286 69 T C 0.205 174.984 174.700 0.132 0.000 0.973 69 T CA -0.834 61.272 62.100 0.009 0.000 1.035 69 T CB 1.169 70.001 68.868 -0.061 0.000 0.932 69 T HN 0.088 nan 8.240 nan 0.000 0.469 70 L N 3.232 124.566 121.223 0.185 0.000 2.325 70 L HA 0.445 4.785 4.340 -0.000 0.000 0.279 70 L C 0.246 177.265 176.870 0.248 0.000 1.054 70 L CA -1.389 53.587 54.840 0.226 0.000 0.804 70 L CB 1.673 43.863 42.059 0.218 0.000 1.200 70 L HN 0.630 nan 8.230 nan 0.000 0.436 71 V N 1.271 121.312 119.914 0.212 0.000 2.421 71 V HA 0.186 4.306 4.120 -0.000 0.000 0.271 71 V C 1.152 177.235 176.094 -0.018 0.000 1.031 71 V CA -0.494 61.833 62.300 0.045 0.000 1.032 71 V CB 0.476 32.292 31.823 -0.011 0.000 1.009 71 V HN 0.762 nan 8.190 nan 0.000 0.477 72 R N 3.095 123.543 120.500 -0.086 0.000 2.055 72 R HA 0.097 4.437 4.340 -0.000 0.000 0.226 72 R C 0.752 177.024 176.300 -0.046 0.000 1.135 72 R CA 1.434 57.506 56.100 -0.046 0.000 0.959 72 R CB 0.027 30.301 30.300 -0.043 0.000 0.854 72 R HN 1.056 nan 8.270 nan 0.000 0.431 73 Q N -1.540 118.197 119.800 -0.105 0.000 2.527 73 Q HA 0.426 4.766 4.340 -0.000 0.000 0.280 73 Q C -1.706 174.205 176.000 -0.148 0.000 0.977 73 Q CA -0.752 55.004 55.803 -0.078 0.000 0.837 73 Q CB 2.004 30.733 28.738 -0.015 0.000 1.454 73 Q HN -0.156 nan 8.270 nan 0.000 0.387 74 V N 2.221 122.075 119.914 -0.099 0.000 2.447 74 V HA 0.375 4.495 4.120 -0.000 0.000 0.292 74 V C -0.714 175.368 176.094 -0.019 0.000 1.021 74 V CA -0.780 61.450 62.300 -0.117 0.000 0.850 74 V CB 1.480 33.222 31.823 -0.135 0.000 1.005 74 V HN 0.783 nan 8.190 nan 0.000 0.426 75 N N 4.532 123.235 118.700 0.005 0.000 2.514 75 N HA 0.530 5.270 4.740 -0.000 0.000 0.277 75 N C -0.946 174.578 175.510 0.023 0.000 1.126 75 N CA -0.447 52.617 53.050 0.022 0.000 0.978 75 N CB 2.235 40.741 38.487 0.032 0.000 1.106 75 N HN 0.341 nan 8.380 nan 0.000 0.461 76 L N 0.899 122.136 121.223 0.023 0.000 2.352 76 L HA 0.200 4.540 4.340 -0.000 0.000 0.269 76 L C 0.449 177.330 176.870 0.018 0.000 1.034 76 L CA -0.620 54.237 54.840 0.028 0.000 0.806 76 L CB 0.821 42.902 42.059 0.037 0.000 1.244 76 L HN 0.466 nan 8.230 nan 0.000 0.447 77 D N 2.308 122.720 120.400 0.020 0.000 2.402 77 D HA 0.062 4.702 4.640 -0.000 0.000 0.235 77 D C -0.332 175.975 176.300 0.012 0.000 1.226 77 D CA -0.351 53.657 54.000 0.013 0.000 0.918 77 D CB 0.297 41.105 40.800 0.015 0.000 1.043 77 D HN 0.136 nan 8.370 nan 0.000 0.506 78 K N 3.374 123.778 120.400 0.007 0.000 2.542 78 K HA 0.003 4.323 4.320 -0.000 0.000 0.276 78 K C 0.402 177.006 176.600 0.006 0.000 0.963 78 K CA 0.097 56.387 56.287 0.006 0.000 0.975 78 K CB 0.183 32.684 32.500 0.001 0.000 0.901 78 K HN 0.668 nan 8.250 nan 0.000 0.506 79 R N 1.434 121.937 120.500 0.005 0.000 1.523 79 R HA -0.165 4.175 4.340 -0.000 0.000 0.408 79 R C -1.136 175.170 176.300 0.009 0.000 1.263 79 R CA 0.159 56.263 56.100 0.005 0.000 0.934 79 R CB -0.512 29.790 30.300 0.004 0.000 2.954 79 R HN 0.898 nan 8.270 nan 0.000 0.496 80 R N 1.526 122.032 120.500 0.009 0.000 2.386 80 R HA -0.238 4.102 4.340 -0.000 0.000 0.304 80 R C -0.036 176.275 176.300 0.018 0.000 1.063 80 R CA 1.492 57.599 56.100 0.013 0.000 0.959 80 R CB -0.762 29.545 30.300 0.013 0.000 2.634 80 R HN 0.702 nan 8.270 nan 0.000 0.513 81 R N 1.977 122.488 120.500 0.020 0.000 2.644 81 R HA 0.165 4.505 4.340 -0.000 0.000 0.265 81 R C 0.257 176.579 176.300 0.037 0.000 0.985 81 R CA 0.139 56.255 56.100 0.027 0.000 1.097 81 R CB 0.608 30.924 30.300 0.027 0.000 0.931 81 R HN 0.711 nan 8.270 nan 0.000 0.419 82 R N 1.639 122.167 120.500 0.047 0.000 3.964 82 R HA 0.117 4.457 4.340 -0.000 0.000 0.244 82 R C -3.001 173.335 176.300 0.060 0.000 1.004 82 R CA -1.198 54.938 56.100 0.059 0.000 1.148 82 R CB 1.496 31.824 30.300 0.047 0.000 1.234 82 R HN 0.629 nan 8.270 nan 0.000 0.567 83 P HA 0.117 nan 4.420 nan 0.000 0.276 83 P C -0.708 176.602 177.300 0.016 0.000 1.230 83 P CA 0.123 63.255 63.100 0.052 0.000 0.776 83 P CB 1.313 33.061 31.700 0.079 0.000 0.888 84 E N 0.643 120.849 120.200 0.010 0.000 2.290 84 E HA 0.014 4.364 4.350 -0.000 0.000 0.197 84 E C 0.381 177.012 176.600 0.052 0.000 0.948 84 E CA 0.400 56.814 56.400 0.023 0.000 0.895 84 E CB 0.331 30.047 29.700 0.026 0.000 0.865 84 E HN 0.580 nan 8.360 nan 0.000 0.486 85 H N -0.480 118.516 119.070 -0.123 0.000 3.140 85 H HA 0.211 4.767 4.556 -0.000 0.000 0.336 85 H C -1.628 173.566 175.328 -0.225 0.000 1.142 85 H CA -0.438 55.519 56.048 -0.152 0.000 1.308 85 H CB 0.705 30.414 29.762 -0.088 0.000 1.970 85 H HN -0.157 nan 8.280 nan 0.000 0.521 86 V N 3.370 122.752 119.914 -0.887 0.000 3.093 86 V HA 0.448 4.568 4.120 -0.000 0.000 0.320 86 V C -0.306 175.302 176.094 -0.810 0.000 1.093 86 V CA -0.717 61.086 62.300 -0.829 0.000 1.016 86 V CB 1.891 33.079 31.823 -1.057 0.000 1.096 86 V HN 0.737 nan 8.190 nan 0.000 0.452 87 D N 0.280 120.275 120.400 -0.675 0.000 2.787 87 D HA 0.629 5.269 4.640 -0.000 0.000 0.246 87 D C -1.401 174.524 176.300 -0.624 0.000 1.150 87 D CA 0.009 53.770 54.000 -0.397 0.000 0.864 87 D CB 1.862 42.651 40.800 -0.018 0.000 1.481 87 D HN 0.367 nan 8.370 nan 0.000 0.509 88 F N 1.876 121.724 119.950 -0.170 0.000 2.445 88 F HA 0.364 4.891 4.527 -0.000 0.000 0.348 88 F C -0.445 175.185 175.800 -0.284 0.000 1.125 88 F CA -1.122 56.778 58.000 -0.168 0.000 0.983 88 F CB 1.113 40.039 39.000 -0.123 0.000 1.198 88 F HN 0.245 nan 8.300 nan 0.000 0.436 89 F N 4.856 124.693 119.950 -0.188 0.000 2.404 89 F HA 0.453 4.980 4.527 -0.000 0.000 0.359 89 F C -0.110 175.634 175.800 -0.094 0.000 1.134 89 F CA -0.842 56.999 58.000 -0.265 0.000 1.160 89 F CB 0.510 39.402 39.000 -0.181 0.000 1.186 89 F HN 0.085 nan 8.300 nan 0.000 0.526 90 V N 8.148 127.745 119.914 -0.528 0.000 2.403 90 V HA -0.027 4.093 4.120 -0.000 0.000 0.265 90 V C 0.689 176.453 176.094 -0.551 0.000 1.034 90 V CA -0.088 61.976 62.300 -0.394 0.000 1.036 90 V CB -0.114 31.555 31.823 -0.256 0.000 1.032 90 V HN 0.671 nan 8.190 nan 0.000 0.478 91 L N 3.918 124.966 121.223 -0.291 0.000 2.468 91 L HA 0.331 4.671 4.340 -0.000 0.000 0.254 91 L C 1.077 177.879 176.870 -0.114 0.000 1.171 91 L CA 0.269 55.002 54.840 -0.179 0.000 0.809 91 L CB 1.644 43.699 42.059 -0.008 0.000 1.155 91 L HN 0.813 nan 8.230 nan 0.000 0.473 92 S N -0.674 114.994 115.700 -0.052 0.000 4.207 92 S HA 0.145 4.615 4.470 -0.000 0.000 0.177 92 S C -0.462 174.138 174.600 -0.000 0.000 0.981 92 S CA 0.247 58.432 58.200 -0.026 0.000 1.097 92 S CB 0.609 63.802 63.200 -0.013 0.000 1.525 92 S HN 0.879 nan 8.310 nan 0.000 0.686 93 D N 0.298 120.708 120.400 0.016 0.000 2.649 93 D HA 0.009 4.649 4.640 -0.000 0.000 0.507 93 D C -0.217 176.101 176.300 0.029 0.000 1.091 93 D CA -0.237 53.775 54.000 0.020 0.000 1.076 93 D CB -0.616 40.191 40.800 0.012 0.000 1.647 93 D HN 0.373 nan 8.370 nan 0.000 0.356 94 E N 1.458 121.683 120.200 0.042 0.000 2.280 94 E HA 0.358 4.708 4.350 -0.000 0.000 0.264 94 E C -2.289 174.343 176.600 0.053 0.000 1.064 94 E CA -1.988 54.441 56.400 0.048 0.000 0.900 94 E CB 0.277 30.013 29.700 0.061 0.000 1.123 94 E HN -0.085 nan 8.360 nan 0.000 0.418 95 P HA -0.009 nan 4.420 nan 0.000 0.262 95 P C 0.004 177.330 177.300 0.043 0.000 1.455 95 P CA 0.027 63.148 63.100 0.035 0.000 1.217 95 P CB 0.118 31.831 31.700 0.022 0.000 1.625 96 V N 3.891 123.840 119.914 0.059 0.000 2.539 96 V HA 0.285 4.405 4.120 -0.000 0.000 0.292 96 V C -0.102 175.997 176.094 0.009 0.000 1.045 96 V CA -0.587 61.753 62.300 0.066 0.000 0.945 96 V CB 1.239 33.152 31.823 0.149 0.000 0.993 96 V HN 0.307 nan 8.190 nan 0.000 0.464 97 E N 7.061 127.236 120.200 -0.042 0.000 2.283 97 E HA 0.775 5.125 4.350 -0.000 0.000 0.271 97 E C -0.393 176.119 176.600 -0.147 0.000 1.031 97 E CA -0.598 55.742 56.400 -0.099 0.000 0.868 97 E CB 1.343 30.963 29.700 -0.134 0.000 1.094 97 E HN 0.912 nan 8.360 nan 0.000 0.401 98 M N -1.179 118.305 119.600 -0.193 0.000 2.624 98 M HA 0.373 4.853 4.480 -0.000 0.000 0.286 98 M C -1.649 174.543 176.300 -0.179 0.000 1.095 98 M CA -1.056 54.120 55.300 -0.207 0.000 0.865 98 M CB 0.804 33.389 32.600 -0.026 0.000 1.762 98 M HN 0.383 nan 8.290 nan 0.000 0.527 99 Y N 1.402 121.708 120.300 0.010 0.000 2.511 99 Y HA 0.529 5.079 4.550 -0.000 0.000 0.332 99 Y C 0.578 176.572 175.900 0.155 0.000 1.177 99 Y CA -0.483 57.654 58.100 0.062 0.000 1.422 99 Y CB 0.479 38.969 38.460 0.049 0.000 1.271 99 Y HN 0.567 nan 8.280 nan 0.000 0.550 100 V N 1.272 121.378 119.914 0.321 0.000 2.876 100 V HA 0.646 4.766 4.120 -0.000 0.000 0.312 100 V C -2.821 173.372 176.094 0.165 0.000 1.085 100 V CA -3.340 59.133 62.300 0.290 0.000 0.945 100 V CB 1.944 33.845 31.823 0.131 0.000 1.017 100 V HN 0.427 nan 8.190 nan 0.000 0.428 101 P HA 0.231 nan 4.420 nan 0.000 0.275 101 P C -0.813 176.473 177.300 -0.024 0.000 1.262 101 P CA 0.062 63.062 63.100 -0.167 0.000 0.834 101 P CB 0.264 31.865 31.700 -0.165 0.000 1.098 102 L N -0.161 121.038 121.223 -0.039 0.000 2.676 102 L HA 0.293 4.633 4.340 -0.000 0.000 0.262 102 L C -0.204 176.538 176.870 -0.215 0.000 0.965 102 L CA -0.280 54.466 54.840 -0.157 0.000 0.920 102 L CB 1.533 43.490 42.059 -0.170 0.000 1.260 102 L HN 0.228 nan 8.230 nan 0.000 0.422 103 R N 3.453 123.837 120.500 -0.194 0.000 2.204 103 R HA 0.379 4.719 4.340 -0.000 0.000 0.341 103 R C -1.044 175.126 176.300 -0.217 0.000 1.035 103 R CA -0.453 55.572 56.100 -0.125 0.000 0.887 103 R CB 0.743 31.001 30.300 -0.069 0.000 1.114 103 R HN 0.293 nan 8.270 nan 0.000 0.473 104 F N 2.968 122.932 119.950 0.023 0.000 2.515 104 F HA 0.112 4.639 4.527 -0.000 0.000 0.353 104 F C 0.697 176.505 175.800 0.013 0.000 1.213 104 F CA -0.559 57.455 58.000 0.023 0.000 1.194 104 F CB 0.667 39.678 39.000 0.017 0.000 1.488 104 F HN 0.160 nan 8.300 nan 0.000 0.619 105 V N 3.566 123.548 119.914 0.113 0.000 2.509 105 V HA 0.877 4.997 4.120 -0.000 0.000 0.284 105 V C 0.162 176.302 176.094 0.076 0.000 1.047 105 V CA 0.057 62.403 62.300 0.077 0.000 0.952 105 V CB 0.809 32.660 31.823 0.046 0.000 0.988 105 V HN 0.916 nan 8.190 nan 0.000 0.469 106 G N 3.951 112.787 108.800 0.060 0.000 3.067 106 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.686 106 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.686 106 G C -0.379 174.552 174.900 0.051 0.000 1.119 106 G CA -0.358 44.772 45.100 0.050 0.000 0.790 106 G HN 1.811 nan 8.290 nan 0.000 0.605 107 T N 2.096 116.671 114.554 0.034 0.000 2.811 107 T HA 0.626 4.976 4.350 -0.000 0.000 0.309 107 T C -1.788 172.925 174.700 0.022 0.000 1.005 107 T CA -1.442 60.673 62.100 0.025 0.000 0.955 107 T CB 1.612 70.489 68.868 0.015 0.000 0.970 107 T HN 0.435 nan 8.240 nan 0.000 0.496 108 P HA 0.201 nan 4.420 nan 0.000 0.270 108 P C 1.144 178.452 177.300 0.014 0.000 1.227 108 P CA -0.327 62.786 63.100 0.022 0.000 0.788 108 P CB 0.313 32.026 31.700 0.021 0.000 0.926 109 A N 1.963 124.792 122.820 0.014 0.000 1.958 109 A HA -0.182 4.138 4.320 -0.000 0.000 0.221 109 A C 2.283 179.871 177.584 0.006 0.000 1.178 109 A CA 2.435 54.478 52.037 0.011 0.000 0.642 109 A CB -1.838 17.170 19.000 0.012 0.000 0.816 109 A HN 0.662 nan 8.150 nan 0.000 0.453 110 G N -0.639 108.163 108.800 0.004 0.000 2.414 110 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.215 110 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.215 110 G C 1.501 176.398 174.900 -0.004 0.000 1.188 110 G CA 1.203 46.302 45.100 -0.001 0.000 0.783 110 G HN 0.364 nan 8.290 nan 0.000 0.537 111 V N 0.728 120.639 119.914 -0.005 0.000 2.370 111 V HA -0.244 3.876 4.120 -0.000 0.000 0.252 111 V C 2.781 178.873 176.094 -0.003 0.000 1.068 111 V CA 2.258 64.554 62.300 -0.007 0.000 1.061 111 V CB -0.559 31.261 31.823 -0.005 0.000 0.656 111 V HN 0.329 nan 8.190 nan 0.000 0.455 112 R N 0.168 120.669 120.500 0.000 0.000 2.061 112 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 112 R C 1.918 178.218 176.300 -0.000 0.000 1.140 112 R CA 1.542 57.643 56.100 0.001 0.000 0.940 112 R CB -0.418 29.885 30.300 0.004 0.000 0.839 112 R HN 0.498 nan 8.270 nan 0.000 0.429 113 A N 0.525 123.345 122.820 0.000 0.000 2.281 113 A HA 0.268 4.588 4.320 -0.000 0.000 0.231 113 A C 0.169 177.751 177.584 -0.003 0.000 1.317 113 A CA 0.584 52.621 52.037 -0.001 0.000 0.959 113 A CB -0.652 18.348 19.000 0.001 0.000 0.900 113 A HN 0.563 nan 8.150 nan 0.000 0.497 114 G N -1.772 107.025 108.800 -0.004 0.000 3.445 114 G HA2 0.420 4.380 3.960 -0.000 0.000 0.634 114 G HA3 0.420 4.380 3.960 -0.000 0.000 0.634 114 G C 0.283 175.178 174.900 -0.008 0.000 0.909 114 G CA -0.105 44.991 45.100 -0.007 0.000 0.740 114 G HN 2.097 nan 8.290 nan 0.000 0.441 115 G N -0.818 107.975 108.800 -0.012 0.000 2.325 115 G HA2 0.812 4.772 3.960 -0.000 0.000 0.295 115 G HA3 0.812 4.772 3.960 -0.000 0.000 0.295 115 G C -1.146 173.741 174.900 -0.021 0.000 1.274 115 G CA 0.448 45.539 45.100 -0.015 0.000 0.857 115 G HN 1.867 nan 8.290 nan 0.000 0.499 116 V N 0.178 120.075 119.914 -0.028 0.000 2.623 116 V HA 0.569 4.689 4.120 -0.000 0.000 0.304 116 V C -0.522 175.540 176.094 -0.052 0.000 1.054 116 V CA -0.674 61.602 62.300 -0.039 0.000 0.882 116 V CB 1.532 33.331 31.823 -0.040 0.000 1.002 116 V HN 0.968 nan 8.190 nan 0.000 0.424 117 L N 4.052 125.236 121.223 -0.065 0.000 2.342 117 L HA 0.447 4.787 4.340 -0.000 0.000 0.285 117 L C 0.201 176.990 176.870 -0.135 0.000 1.095 117 L CA 0.607 55.388 54.840 -0.098 0.000 0.843 117 L CB 0.643 42.639 42.059 -0.106 0.000 1.201 117 L HN 0.704 nan 8.230 nan 0.000 0.445 118 Q N 4.848 124.567 119.800 -0.134 0.000 2.406 118 Q HA 0.126 4.466 4.340 -0.000 0.000 0.242 118 Q C -0.619 175.248 176.000 -0.222 0.000 1.036 118 Q CA -0.036 55.679 55.803 -0.147 0.000 0.904 118 Q CB 0.705 29.381 28.738 -0.103 0.000 1.244 118 Q HN 0.755 nan 8.270 nan 0.000 0.478 119 E N 4.755 124.776 120.200 -0.299 0.000 1.814 119 E HA 0.047 4.397 4.350 -0.000 0.000 0.264 119 E C 0.777 177.237 176.600 -0.233 0.000 1.179 119 E CA -0.398 55.721 56.400 -0.468 0.000 0.972 119 E CB 0.270 29.576 29.700 -0.657 0.000 1.077 119 E HN 0.395 nan 8.360 nan 0.000 0.417 120 I N 1.469 121.950 120.570 -0.148 0.000 2.145 120 I HA -0.250 3.920 4.170 -0.000 0.000 0.244 120 I C 0.839 176.856 176.117 -0.167 0.000 1.075 120 I CA 1.597 62.830 61.300 -0.111 0.000 1.332 120 I CB -1.391 36.592 38.000 -0.028 0.000 1.033 120 I HN 0.553 nan 8.210 nan 0.000 0.410 121 H N -0.763 118.341 119.070 0.057 0.000 2.651 121 H HA 0.510 5.066 4.556 -0.000 0.000 0.353 121 H C 0.526 175.987 175.328 0.221 0.000 1.178 121 H CA -0.566 55.565 56.048 0.138 0.000 1.224 121 H CB 1.357 31.226 29.762 0.179 0.000 1.702 121 H HN -0.106 nan 8.280 nan 0.000 0.550 122 R N 0.552 121.252 120.500 0.334 0.000 2.549 122 R HA 0.181 4.521 4.340 -0.000 0.000 0.399 122 R C -1.117 175.314 176.300 0.217 0.000 0.964 122 R CA -0.110 56.160 56.100 0.283 0.000 1.173 122 R CB 0.470 30.861 30.300 0.151 0.000 1.535 122 R HN 0.794 nan 8.270 nan 0.000 0.551 123 D N -0.559 120.009 120.400 0.280 0.000 2.912 123 D HA 0.215 4.855 4.640 -0.000 0.000 0.263 123 D C -0.869 175.594 176.300 0.272 0.000 1.152 123 D CA -0.599 53.560 54.000 0.264 0.000 0.728 123 D CB 0.821 41.880 40.800 0.432 0.000 1.337 123 D HN -0.107 nan 8.370 nan 0.000 0.435 124 I N 0.182 120.878 120.570 0.210 0.000 2.569 124 I HA 0.283 4.453 4.170 -0.000 0.000 0.290 124 I C -0.508 175.653 176.117 0.074 0.000 1.088 124 I CA -1.170 60.193 61.300 0.106 0.000 1.047 124 I CB 2.215 40.214 38.000 -0.003 0.000 1.237 124 I HN 0.402 nan 8.210 nan 0.000 0.421 125 L N 7.561 128.777 121.223 -0.010 0.000 2.456 125 L HA 0.334 4.674 4.340 -0.000 0.000 0.277 125 L C -0.581 176.197 176.870 -0.153 0.000 1.124 125 L CA -0.128 54.554 54.840 -0.263 0.000 0.880 125 L CB 0.353 42.210 42.059 -0.338 0.000 1.192 125 L HN 0.508 nan 8.230 nan 0.000 0.463 126 V N 1.905 121.738 119.914 -0.136 0.000 2.686 126 V HA 0.447 4.567 4.120 -0.000 0.000 0.306 126 V C -0.402 175.649 176.094 -0.072 0.000 1.065 126 V CA -1.234 61.019 62.300 -0.080 0.000 0.894 126 V CB 1.675 33.472 31.823 -0.044 0.000 1.004 126 V HN 0.647 nan 8.190 nan 0.000 0.424 127 K N 2.221 122.587 120.400 -0.057 0.000 2.382 127 K HA 0.700 5.020 4.320 -0.000 0.000 0.275 127 K C -0.686 175.902 176.600 -0.020 0.000 1.009 127 K CA 0.223 56.487 56.287 -0.039 0.000 0.970 127 K CB 1.316 33.798 32.500 -0.031 0.000 0.934 127 K HN 1.033 nan 8.250 nan 0.000 0.479 128 V N 1.469 121.380 119.914 -0.005 0.000 3.236 128 V HA 0.274 4.394 4.120 -0.000 0.000 0.287 128 V C -1.496 174.611 176.094 0.020 0.000 1.491 128 V CA -0.719 61.584 62.300 0.005 0.000 1.037 128 V CB 2.170 33.998 31.823 0.007 0.000 1.160 128 V HN 0.816 nan 8.190 nan 0.000 0.453 129 S N 3.271 118.983 115.700 0.020 0.000 2.585 129 S HA 0.596 5.066 4.470 -0.000 0.000 0.277 129 S C -1.882 172.739 174.600 0.035 0.000 1.241 129 S CA -1.134 57.083 58.200 0.027 0.000 1.041 129 S CB 1.730 64.941 63.200 0.018 0.000 0.987 129 S HN 0.740 nan 8.310 nan 0.000 0.512 130 P HA -0.078 nan 4.420 nan 0.000 0.218 130 P C 0.984 178.304 177.300 0.034 0.000 1.146 130 P CA 0.962 64.088 63.100 0.044 0.000 0.813 130 P CB 0.168 31.889 31.700 0.035 0.000 0.778 131 R N -0.814 119.700 120.500 0.023 0.000 2.073 131 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 131 R C 0.697 177.006 176.300 0.016 0.000 1.134 131 R CA 0.973 57.082 56.100 0.015 0.000 0.952 131 R CB -1.316 28.989 30.300 0.008 0.000 0.850 131 R HN 0.278 nan 8.270 nan 0.000 0.433 132 N N 1.126 119.837 118.700 0.018 0.000 2.422 132 N HA 0.180 4.920 4.740 -0.000 0.000 0.264 132 N C -0.402 175.128 175.510 0.034 0.000 1.063 132 N CA 0.142 53.201 53.050 0.015 0.000 0.959 132 N CB 1.213 39.703 38.487 0.005 0.000 1.087 132 N HN 0.130 nan 8.380 nan 0.000 0.483 133 I N 1.562 122.157 120.570 0.042 0.000 2.914 133 I HA 0.152 4.322 4.170 -0.000 0.000 0.303 133 I C -2.292 173.874 176.117 0.082 0.000 1.553 133 I CA -1.378 59.971 61.300 0.082 0.000 0.799 133 I CB 1.077 39.148 38.000 0.119 0.000 2.056 133 I HN 0.109 nan 8.210 nan 0.000 0.613 134 P HA -0.011 nan 4.420 nan 0.000 0.255 134 P C 0.610 177.942 177.300 0.053 0.000 1.173 134 P CA 0.508 63.591 63.100 -0.028 0.000 0.780 134 P CB 0.726 32.377 31.700 -0.081 0.000 0.758 135 E N 1.919 122.185 120.200 0.110 0.000 2.273 135 E HA -0.130 4.220 4.350 -0.000 0.000 0.198 135 E C 0.546 177.445 176.600 0.499 0.000 1.002 135 E CA 1.149 57.781 56.400 0.386 0.000 0.828 135 E CB -0.232 29.698 29.700 0.384 0.000 0.747 135 E HN 0.652 nan 8.360 nan 0.000 0.491 136 F N -2.861 117.124 119.950 0.057 0.000 3.122 136 F HA 0.485 5.012 4.527 -0.000 0.000 0.325 136 F C -1.707 174.075 175.800 -0.030 0.000 1.162 136 F CA -1.448 56.550 58.000 -0.005 0.000 0.876 136 F CB 0.976 39.965 39.000 -0.018 0.000 1.429 136 F HN -0.359 nan 8.300 nan 0.000 0.484 137 I N 1.221 121.844 120.570 0.090 0.000 2.540 137 I HA 0.258 4.428 4.170 -0.000 0.000 0.280 137 I C -0.666 175.457 176.117 0.010 0.000 1.083 137 I CA -0.330 60.941 61.300 -0.049 0.000 1.080 137 I CB 1.681 39.639 38.000 -0.070 0.000 1.205 137 I HN 0.552 nan 8.210 nan 0.000 0.459 138 E N 3.774 124.010 120.200 0.059 0.000 2.408 138 E HA 0.483 4.833 4.350 -0.000 0.000 0.259 138 E C -0.846 175.721 176.600 -0.055 0.000 1.110 138 E CA -0.202 56.236 56.400 0.063 0.000 0.929 138 E CB 1.335 31.108 29.700 0.121 0.000 0.971 138 E HN 0.288 nan 8.360 nan 0.000 0.438 139 V N 1.883 121.753 119.914 -0.074 0.000 2.668 139 V HA 0.010 4.130 4.120 -0.000 0.000 0.304 139 V C -0.515 175.592 176.094 0.022 0.000 1.071 139 V CA -0.832 61.428 62.300 -0.066 0.000 0.894 139 V CB 1.720 33.428 31.823 -0.193 0.000 1.008 139 V HN 0.759 nan 8.190 nan 0.000 0.425 140 D N 2.434 122.856 120.400 0.037 0.000 2.346 140 D HA -0.047 4.593 4.640 -0.000 0.000 0.248 140 D C 0.782 177.125 176.300 0.071 0.000 1.173 140 D CA -0.111 53.918 54.000 0.050 0.000 0.878 140 D CB 0.248 41.070 40.800 0.037 0.000 0.919 140 D HN 0.303 nan 8.370 nan 0.000 0.513 141 V N 0.466 120.446 119.914 0.110 0.000 2.596 141 V HA -0.052 4.068 4.120 -0.000 0.000 0.260 141 V C 0.315 176.462 176.094 0.089 0.000 0.968 141 V CA 1.034 63.411 62.300 0.128 0.000 1.172 141 V CB -0.474 31.482 31.823 0.223 0.000 1.014 141 V HN 0.391 nan 8.190 nan 0.000 0.468 142 S N 3.587 119.325 115.700 0.064 0.000 2.490 142 S HA 0.212 4.682 4.470 -0.000 0.000 0.280 142 S C 1.418 176.041 174.600 0.037 0.000 1.048 142 S CA 0.252 58.480 58.200 0.046 0.000 1.263 142 S CB 0.588 63.812 63.200 0.041 0.000 1.053 142 S HN 0.832 nan 8.310 nan 0.000 0.538 143 G N 1.822 110.647 108.800 0.041 0.000 3.279 143 G HA2 0.260 4.220 3.960 -0.000 0.000 0.230 143 G HA3 0.260 4.220 3.960 -0.000 0.000 0.230 143 G C 0.024 174.945 174.900 0.036 0.000 1.230 143 G CA 0.169 45.290 45.100 0.035 0.000 0.891 143 G HN 0.232 nan 8.290 nan 0.000 0.518 144 L N 1.281 122.526 121.223 0.036 0.000 2.261 144 L HA 0.408 4.748 4.340 -0.000 0.000 0.289 144 L C 0.224 177.107 176.870 0.021 0.000 1.059 144 L CA -0.483 54.376 54.840 0.031 0.000 0.816 144 L CB 0.786 42.864 42.059 0.032 0.000 1.191 144 L HN 0.203 nan 8.230 nan 0.000 0.431 145 E N 3.193 123.404 120.200 0.019 0.000 2.312 145 E HA 0.331 4.681 4.350 -0.000 0.000 0.259 145 E C 0.062 176.667 176.600 0.009 0.000 1.122 145 E CA -0.654 55.755 56.400 0.013 0.000 0.922 145 E CB 1.074 30.782 29.700 0.015 0.000 1.109 145 E HN 0.447 nan 8.360 nan 0.000 0.442 146 I N 0.622 121.195 120.570 0.005 0.000 2.664 146 I HA 0.301 4.471 4.170 -0.000 0.000 0.284 146 I C 0.842 176.961 176.117 0.003 0.000 1.154 146 I CA 0.577 61.878 61.300 0.001 0.000 1.402 146 I CB -0.418 37.582 38.000 -0.001 0.000 1.395 146 I HN 0.715 nan 8.210 nan 0.000 0.545 147 G N 3.466 112.267 108.800 0.001 0.000 2.179 147 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 147 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 147 G C -0.256 174.652 174.900 0.014 0.000 0.990 147 G CA -0.138 44.965 45.100 0.006 0.000 0.646 147 G HN 0.696 nan 8.290 nan 0.000 0.517 148 D N 0.506 120.915 120.400 0.016 0.000 2.437 148 D HA 0.760 5.400 4.640 -0.000 0.000 0.259 148 D C 0.634 176.948 176.300 0.023 0.000 1.118 148 D CA 0.547 54.565 54.000 0.030 0.000 1.017 148 D CB 1.560 42.380 40.800 0.035 0.000 1.120 148 D HN 0.651 nan 8.370 nan 0.000 0.541 149 S N -0.879 114.848 115.700 0.046 0.000 2.596 149 S HA 0.695 5.165 4.470 -0.000 0.000 0.270 149 S C -1.135 173.494 174.600 0.047 0.000 1.155 149 S CA -1.002 57.197 58.200 -0.002 0.000 0.827 149 S CB 1.144 64.292 63.200 -0.086 0.000 1.130 149 S HN 0.316 nan 8.310 nan 0.000 0.467 150 L N 2.341 123.551 121.223 -0.021 0.000 2.406 150 L HA 0.526 4.866 4.340 -0.000 0.000 0.270 150 L C -0.905 175.981 176.870 0.027 0.000 0.982 150 L CA -0.548 54.348 54.840 0.093 0.000 0.843 150 L CB 1.364 43.501 42.059 0.130 0.000 1.225 150 L HN 0.824 nan 8.230 nan 0.000 0.412 151 H N 1.128 120.238 119.070 0.066 0.000 2.584 151 H HA 0.404 4.960 4.556 -0.000 0.000 0.299 151 H C 0.969 176.321 175.328 0.039 0.000 1.548 151 H CA 0.039 56.121 56.048 0.056 0.000 1.544 151 H CB 0.673 30.459 29.762 0.040 0.000 1.732 151 H HN 0.590 nan 8.280 nan 0.000 0.813 152 A N -0.021 122.898 122.820 0.165 0.000 1.929 152 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 152 A C 2.221 179.839 177.584 0.056 0.000 1.176 152 A CA 1.592 53.669 52.037 0.067 0.000 0.628 152 A CB -1.275 17.742 19.000 0.029 0.000 0.816 152 A HN 0.681 nan 8.150 nan 0.000 0.444 153 S N 0.680 116.419 115.700 0.066 0.000 2.423 153 S HA -0.151 4.319 4.470 -0.000 0.000 0.238 153 S C -0.016 174.602 174.600 0.031 0.000 1.028 153 S CA 1.151 59.369 58.200 0.030 0.000 1.000 153 S CB -0.582 62.621 63.200 0.004 0.000 0.797 153 S HN 0.608 nan 8.310 nan 0.000 0.487 154 D N 1.522 121.955 120.400 0.055 0.000 2.454 154 D HA 0.653 5.293 4.640 -0.000 0.000 0.225 154 D C -0.518 175.802 176.300 0.032 0.000 1.081 154 D CA -0.079 53.949 54.000 0.046 0.000 0.864 154 D CB 1.188 42.031 40.800 0.071 0.000 1.040 154 D HN 0.284 nan 8.370 nan 0.000 0.517 155 L N 0.715 121.944 121.223 0.010 0.000 2.582 155 L HA 0.275 4.615 4.340 -0.000 0.000 0.257 155 L C 0.390 177.248 176.870 -0.019 0.000 0.974 155 L CA -0.786 54.048 54.840 -0.010 0.000 0.851 155 L CB 3.199 45.248 42.059 -0.016 0.000 1.424 155 L HN 0.083 nan 8.230 nan 0.000 0.412 156 K N 2.284 122.664 120.400 -0.034 0.000 3.041 156 K HA 0.295 4.615 4.320 -0.000 0.000 0.243 156 K C -0.731 175.839 176.600 -0.050 0.000 1.167 156 K CA -0.537 55.726 56.287 -0.039 0.000 1.235 156 K CB -0.214 32.259 32.500 -0.045 0.000 1.205 156 K HN 0.381 nan 8.250 nan 0.000 0.448 157 L N 3.345 124.544 121.223 -0.041 0.000 2.654 157 L HA 0.038 4.378 4.340 -0.000 0.000 0.271 157 L C -1.641 175.200 176.870 -0.048 0.000 1.169 157 L CA -0.837 53.977 54.840 -0.044 0.000 0.947 157 L CB -0.789 41.250 42.059 -0.033 0.000 1.232 157 L HN 0.246 nan 8.230 nan 0.000 0.486 158 P HA 0.110 nan 4.420 nan 0.000 0.273 158 P C -2.530 174.744 177.300 -0.044 0.000 1.258 158 P CA -1.037 62.025 63.100 -0.063 0.000 0.802 158 P CB -0.491 31.159 31.700 -0.084 0.000 1.040 159 P HA 0.157 nan 4.420 nan 0.000 0.271 159 P C 0.902 178.188 177.300 -0.023 0.000 1.216 159 P CA 0.831 63.914 63.100 -0.028 0.000 0.771 159 P CB 0.030 31.715 31.700 -0.026 0.000 0.864 160 G N 1.689 110.478 108.800 -0.018 0.000 2.189 160 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.267 160 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.267 160 G C 0.009 174.901 174.900 -0.013 0.000 0.975 160 G CA 0.099 45.191 45.100 -0.013 0.000 0.644 160 G HN 0.513 nan 8.290 nan 0.000 0.537 161 V N 1.855 121.757 119.914 -0.019 0.000 2.270 161 V HA 0.493 4.613 4.120 -0.000 0.000 0.263 161 V C 0.456 176.537 176.094 -0.022 0.000 1.066 161 V CA -0.165 62.123 62.300 -0.020 0.000 0.857 161 V CB 0.617 32.425 31.823 -0.026 0.000 1.099 161 V HN 0.632 nan 8.190 nan 0.000 0.476 162 E N 5.296 125.484 120.200 -0.020 0.000 2.277 162 E HA 0.636 4.986 4.350 -0.000 0.000 0.274 162 E C -0.107 176.476 176.600 -0.029 0.000 1.022 162 E CA -0.864 55.523 56.400 -0.022 0.000 0.853 162 E CB 1.798 31.488 29.700 -0.018 0.000 1.086 162 E HN 0.638 nan 8.360 nan 0.000 0.397 163 L N 0.066 121.271 121.223 -0.030 0.000 2.436 163 L HA 0.581 4.921 4.340 -0.000 0.000 0.265 163 L C 0.423 177.268 176.870 -0.042 0.000 1.168 163 L CA -0.397 54.420 54.840 -0.038 0.000 0.815 163 L CB 1.121 43.159 42.059 -0.035 0.000 1.109 163 L HN 0.756 nan 8.230 nan 0.000 0.462 164 A N 2.961 125.746 122.820 -0.059 0.000 2.115 164 A HA 0.276 4.596 4.320 -0.000 0.000 0.211 164 A C 1.084 178.642 177.584 -0.044 0.000 1.169 164 A CA 0.583 52.584 52.037 -0.059 0.000 0.787 164 A CB -0.330 18.614 19.000 -0.093 0.000 0.858 164 A HN 0.750 nan 8.150 nan 0.000 0.474 165 V N -1.810 118.079 119.914 -0.042 0.000 3.799 165 V HA 0.454 4.574 4.120 -0.000 0.000 0.273 165 V C 0.807 176.897 176.094 -0.007 0.000 0.973 165 V CA -0.011 62.277 62.300 -0.020 0.000 0.979 165 V CB 0.176 31.982 31.823 -0.029 0.000 1.242 165 V HN 0.263 nan 8.190 nan 0.000 0.426 166 S N 0.480 116.185 115.700 0.009 0.000 2.610 166 S HA 0.459 4.929 4.470 -0.000 0.000 0.273 166 S C -1.146 173.466 174.600 0.020 0.000 1.274 166 S CA -0.970 57.241 58.200 0.018 0.000 1.023 166 S CB 1.047 64.268 63.200 0.035 0.000 0.962 166 S HN 0.818 nan 8.310 nan 0.000 0.523 167 P HA 0.014 nan 4.420 nan 0.000 0.226 167 P C 0.469 177.793 177.300 0.039 0.000 1.153 167 P CA 0.865 63.976 63.100 0.019 0.000 0.777 167 P CB 0.253 31.956 31.700 0.005 0.000 0.794 168 E N 0.050 120.283 120.200 0.054 0.000 2.127 168 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 168 E C 0.645 177.366 176.600 0.202 0.000 0.964 168 E CA 0.112 56.569 56.400 0.096 0.000 0.832 168 E CB -0.630 29.112 29.700 0.070 0.000 0.790 168 E HN 0.153 nan 8.360 nan 0.000 0.465 169 E N 1.479 121.757 120.200 0.131 0.000 2.765 169 E HA -0.088 4.262 4.350 -0.000 0.000 0.256 169 E C -0.518 176.155 176.600 0.121 0.000 0.935 169 E CA 0.224 56.699 56.400 0.125 0.000 0.954 169 E CB 0.239 29.986 29.700 0.079 0.000 0.908 169 E HN 0.095 nan 8.360 nan 0.000 0.500 170 T N 2.952 117.555 114.554 0.082 0.000 2.913 170 T HA 0.202 4.552 4.350 -0.000 0.000 0.297 170 T C 1.221 175.979 174.700 0.098 0.000 1.029 170 T CA -0.798 61.255 62.100 -0.077 0.000 1.104 170 T CB 0.580 69.281 68.868 -0.278 0.000 0.964 170 T HN 0.422 nan 8.240 nan 0.000 0.532 171 I N 1.444 122.066 120.570 0.086 0.000 2.731 171 I HA 0.416 4.586 4.170 -0.000 0.000 0.260 171 I C 1.404 177.665 176.117 0.240 0.000 1.138 171 I CA 0.438 61.884 61.300 0.243 0.000 1.461 171 I CB -1.375 36.782 38.000 0.262 0.000 1.128 171 I HN 0.973 nan 8.210 nan 0.000 0.438 172 A N -0.153 122.713 122.820 0.077 0.000 2.467 172 A HA 0.866 5.186 4.320 -0.000 0.000 0.301 172 A C -1.686 175.849 177.584 -0.082 0.000 1.126 172 A CA 0.124 52.118 52.037 -0.073 0.000 0.632 172 A CB 0.975 19.816 19.000 -0.265 0.000 1.331 172 A HN 0.307 nan 8.150 nan 0.000 0.482 173 A N -1.052 121.703 122.820 -0.107 0.000 2.590 173 A HA 0.624 4.944 4.320 -0.000 0.000 0.294 173 A C -1.475 176.066 177.584 -0.070 0.000 1.046 173 A CA -0.157 51.837 52.037 -0.072 0.000 0.684 173 A CB 0.466 19.425 19.000 -0.069 0.000 1.279 173 A HN 1.803 nan 8.150 nan 0.000 0.415 174 V N 1.358 121.247 119.914 -0.042 0.000 2.509 174 V HA 0.621 4.741 4.120 -0.000 0.000 0.284 174 V C 0.256 176.332 176.094 -0.031 0.000 1.047 174 V CA 0.085 62.363 62.300 -0.037 0.000 0.952 174 V CB 1.256 33.068 31.823 -0.019 0.000 0.988 174 V HN 1.623 nan 8.190 nan 0.000 0.469 175 V N 3.746 123.640 119.914 -0.034 0.000 2.876 175 V HA 0.752 4.872 4.120 -0.000 0.000 0.312 175 V C -2.839 173.242 176.094 -0.022 0.000 1.085 175 V CA -2.746 59.537 62.300 -0.027 0.000 0.945 175 V CB 2.153 33.956 31.823 -0.033 0.000 1.017 175 V HN 0.675 nan 8.190 nan 0.000 0.428 176 P HA 0.302 nan 4.420 nan 0.000 0.268 176 P C -2.786 174.504 177.300 -0.016 0.000 1.208 176 P CA -0.424 62.668 63.100 -0.014 0.000 0.777 176 P CB -0.253 31.441 31.700 -0.010 0.000 0.875 177 P HA 0.220 nan 4.420 nan 0.000 0.300 177 P C -0.670 176.622 177.300 -0.013 0.000 1.356 177 P CA -0.670 62.421 63.100 -0.015 0.000 0.823 177 P CB 0.556 32.247 31.700 -0.014 0.000 0.934 178 E N 3.012 123.204 120.200 -0.014 0.000 2.392 178 E HA 0.323 4.673 4.350 -0.000 0.000 0.264 178 E C -0.311 176.283 176.600 -0.010 0.000 1.024 178 E CA -0.373 56.020 56.400 -0.012 0.000 0.903 178 E CB 0.476 30.169 29.700 -0.012 0.000 0.963 178 E HN 0.444 nan 8.360 nan 0.000 0.432 179 D N 1.083 121.477 120.400 -0.009 0.000 2.812 179 D HA 0.022 4.662 4.640 -0.000 0.000 0.318 179 D C 0.702 176.998 176.300 -0.007 0.000 1.234 179 D CA -0.236 53.759 54.000 -0.008 0.000 0.989 179 D CB 0.634 41.430 40.800 -0.007 0.000 1.442 179 D HN 0.325 nan 8.370 nan 0.000 0.537 180 V N -1.581 118.330 119.914 -0.006 0.000 2.591 180 V HA 0.011 4.131 4.120 -0.000 0.000 0.249 180 V C 1.643 177.735 176.094 -0.005 0.000 1.053 180 V CA 1.261 63.558 62.300 -0.005 0.000 1.068 180 V CB -0.739 31.081 31.823 -0.005 0.000 0.689 180 V HN 0.516 nan 8.190 nan 0.000 0.462 181 E N 1.232 121.429 120.200 -0.004 0.000 2.150 181 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 181 E C 2.061 178.659 176.600 -0.004 0.000 0.985 181 E CA 1.412 57.810 56.400 -0.004 0.000 0.814 181 E CB -0.249 29.449 29.700 -0.004 0.000 0.752 181 E HN 0.699 nan 8.360 nan 0.000 0.466 182 K N 1.012 121.409 120.400 -0.005 0.000 2.152 182 K HA -0.105 4.215 4.320 -0.000 0.000 0.206 182 K C 2.294 178.891 176.600 -0.004 0.000 1.048 182 K CA 0.596 56.880 56.287 -0.005 0.000 0.933 182 K CB -0.070 32.427 32.500 -0.006 0.000 0.721 182 K HN 0.064 nan 8.250 nan 0.000 0.447 183 L N 0.197 121.417 121.223 -0.005 0.000 2.042 183 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 183 L C 2.585 179.453 176.870 -0.004 0.000 1.076 183 L CA 1.310 56.147 54.840 -0.004 0.000 0.749 183 L CB -0.676 41.381 42.059 -0.004 0.000 0.893 183 L HN 0.251 nan 8.230 nan 0.000 0.432 184 A N 0.021 122.839 122.820 -0.003 0.000 1.892 184 A HA -0.301 4.019 4.320 -0.000 0.000 0.218 184 A C 2.205 179.787 177.584 -0.003 0.000 1.188 184 A CA 2.267 54.303 52.037 -0.003 0.000 0.631 184 A CB -0.552 18.447 19.000 -0.003 0.000 0.822 184 A HN 0.410 nan 8.150 nan 0.000 0.447 185 E N -0.101 120.098 120.200 -0.003 0.000 2.047 185 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 185 E C 1.937 178.535 176.600 -0.003 0.000 0.987 185 E CA 1.591 57.990 56.400 -0.003 0.000 0.799 185 E CB -0.215 29.483 29.700 -0.003 0.000 0.752 185 E HN 0.732 nan 8.360 nan 0.000 0.449 186 E N 0.012 120.210 120.200 -0.003 0.000 2.012 186 E HA -0.231 4.119 4.350 -0.000 0.000 0.197 186 E C 2.077 178.675 176.600 -0.003 0.000 1.007 186 E CA 1.254 57.652 56.400 -0.003 0.000 0.816 186 E CB -0.330 29.367 29.700 -0.004 0.000 0.762 186 E HN 0.349 nan 8.360 nan 0.000 0.451 187 A N 1.133 123.951 122.820 -0.003 0.000 2.070 187 A HA -0.058 4.262 4.320 -0.000 0.000 0.220 187 A C 2.237 179.820 177.584 -0.003 0.000 1.159 187 A CA 1.528 53.563 52.037 -0.003 0.000 0.656 187 A CB -0.524 18.474 19.000 -0.003 0.000 0.800 187 A HN 0.296 nan 8.150 nan 0.000 0.453 188 A N 0.333 123.151 122.820 -0.002 0.000 1.826 188 A HA 0.426 4.746 4.320 -0.000 0.000 0.214 188 A C 1.803 179.386 177.584 -0.002 0.000 1.212 188 A CA 1.211 53.246 52.037 -0.002 0.000 0.605 188 A CB -1.247 17.752 19.000 -0.002 0.000 0.861 188 A HN 1.074 nan 8.150 nan 0.000 0.447 189 A N 0.000 122.819 122.820 -0.002 0.000 2.254 189 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 189 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 189 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 189 A HN 0.000 nan 8.150 nan 0.000 0.486