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 1zx1_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKKVLIVYAH QEPKSFNGSL KNVAVDELSR QGCTVTVSDL YAMNFEPRAT DATA SEQUENCE DKDITGTLSN PEVFNYGVET HEAYKQRSLA SDITDEQKKV READLVIFQF DATA SEQUENCE PLYWFSVPAI LKGWMDRVLC QGFAFDIPGF YDSGLLQGKL ALLSVTTGGT DATA SEQUENCE AEMYTKTGVN GDSRYFLWPL QHGTLHFCGF KVLAPQISFA PEIASEEERK DATA SEQUENCE GMVAAWSQRL QTIWKEEPIP CTAHWHFGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 2 G C 0.000 174.801 174.900 -0.164 0.000 0.946 2 G CA 0.000 45.018 45.100 -0.136 0.000 0.502 3 K N 1.192 121.429 120.400 -0.273 0.000 2.298 3 K HA 0.341 4.662 4.320 0.002 0.000 0.280 3 K C 0.104 176.649 176.600 -0.092 0.000 1.032 3 K CA 0.072 56.174 56.287 -0.309 0.000 0.958 3 K CB 1.572 33.572 32.500 -0.834 0.000 0.978 3 K HN 0.282 nan 8.250 nan 0.000 0.472 4 K N 1.549 121.953 120.400 0.006 0.000 2.244 4 K HA 0.419 4.740 4.320 0.002 0.000 0.260 4 K C -0.677 176.019 176.600 0.159 0.000 0.951 4 K CA -0.794 55.538 56.287 0.074 0.000 0.826 4 K CB 1.768 34.304 32.500 0.062 0.000 1.108 4 K HN 0.171 nan 8.250 nan 0.000 0.433 5 V N 3.808 123.809 119.914 0.145 0.000 2.540 5 V HA 0.345 4.466 4.120 0.002 0.000 0.302 5 V C -0.944 175.192 176.094 0.070 0.000 1.035 5 V CA -1.054 61.330 62.300 0.139 0.000 0.873 5 V CB 1.596 33.506 31.823 0.145 0.000 0.992 5 V HN 0.556 nan 8.190 nan 0.000 0.428 6 L N 6.425 127.674 121.223 0.042 0.000 2.287 6 L HA 0.656 4.997 4.340 0.002 0.000 0.287 6 L C -0.587 176.218 176.870 -0.110 0.000 1.022 6 L CA 0.129 54.963 54.840 -0.010 0.000 0.814 6 L CB 1.068 43.144 42.059 0.027 0.000 1.217 6 L HN 0.560 nan 8.230 nan 0.000 0.420 7 I N 6.047 126.555 120.570 -0.103 0.000 2.312 7 I HA 0.324 4.495 4.170 0.002 0.000 0.290 7 I C -0.586 175.415 176.117 -0.194 0.000 1.008 7 I CA -0.796 60.418 61.300 -0.144 0.000 1.226 7 I CB 1.561 39.526 38.000 -0.059 0.000 1.371 7 I HN 0.274 nan 8.210 nan 0.000 0.468 8 V N 7.381 127.065 119.914 -0.382 0.000 2.333 8 V HA 0.204 4.326 4.120 0.002 0.000 0.274 8 V C -0.684 175.318 176.094 -0.152 0.000 1.028 8 V CA -0.611 61.425 62.300 -0.438 0.000 0.851 8 V CB 0.790 32.039 31.823 -0.956 0.000 1.000 8 V HN 0.486 nan 8.190 nan 0.000 0.456 9 Y N 4.441 124.632 120.300 -0.181 0.000 2.364 9 Y HA 0.727 5.279 4.550 0.004 0.000 0.340 9 Y C 0.010 175.915 175.900 0.007 0.000 0.975 9 Y CA -1.148 56.925 58.100 -0.045 0.000 1.089 9 Y CB 1.815 40.265 38.460 -0.017 0.000 1.192 9 Y HN 0.597 nan 8.280 nan 0.000 0.454 10 A N 6.538 129.115 122.820 -0.406 0.000 3.030 10 A HA 0.401 4.722 4.320 0.002 0.000 0.335 10 A C -1.612 175.857 177.584 -0.191 0.000 1.089 10 A CA -0.341 51.532 52.037 -0.272 0.000 0.807 10 A CB -0.217 18.669 19.000 -0.189 0.000 1.099 10 A HN 0.828 nan 8.150 nan 0.000 0.474 11 H N 0.583 119.322 119.070 -0.551 0.000 2.865 11 H HA 0.284 4.842 4.556 0.004 0.000 0.362 11 H C 0.084 175.219 175.328 -0.322 0.000 1.114 11 H CA -0.258 55.573 56.048 -0.361 0.000 1.208 11 H CB 1.967 31.543 29.762 -0.309 0.000 1.727 11 H HN 0.486 nan 8.280 nan 0.000 0.534 12 Q N 1.451 120.901 119.800 -0.582 0.000 2.297 12 Q HA -0.052 4.289 4.340 0.002 0.000 0.204 12 Q C -0.051 175.956 176.000 0.012 0.000 0.962 12 Q CA 0.911 56.438 55.803 -0.461 0.000 0.879 12 Q CB 0.391 28.776 28.738 -0.589 0.000 0.947 12 Q HN 0.366 nan 8.270 nan 0.000 0.462 13 E N -0.168 120.215 120.200 0.305 0.000 2.220 13 E HA 0.208 4.559 4.350 0.002 0.000 0.256 13 E C -2.279 174.421 176.600 0.167 0.000 0.881 13 E CA -2.575 53.949 56.400 0.208 0.000 0.766 13 E CB 1.288 31.107 29.700 0.198 0.000 1.187 13 E HN -0.206 nan 8.360 nan 0.000 0.419 14 P HA -0.101 nan 4.420 nan 0.000 0.220 14 P C 0.144 177.461 177.300 0.028 0.000 1.148 14 P CA 1.112 64.270 63.100 0.098 0.000 0.803 14 P CB 0.270 32.012 31.700 0.070 0.000 0.782 15 K N -0.204 120.211 120.400 0.025 0.000 2.487 15 K HA 0.088 4.409 4.320 0.002 0.000 0.192 15 K C 1.010 177.605 176.600 -0.008 0.000 1.027 15 K CA 0.089 56.381 56.287 0.008 0.000 1.054 15 K CB -0.135 32.378 32.500 0.021 0.000 0.824 15 K HN 0.257 nan 8.250 nan 0.000 0.510 16 S N -0.161 115.505 115.700 -0.058 0.000 2.617 16 S HA 0.046 4.518 4.470 0.002 0.000 0.259 16 S C 0.942 175.499 174.600 -0.071 0.000 1.301 16 S CA -0.704 57.423 58.200 -0.122 0.000 0.984 16 S CB 0.357 63.246 63.200 -0.518 0.000 0.954 16 S HN 0.156 nan 8.310 nan 0.000 0.572 17 F N 1.669 121.519 119.950 -0.166 0.000 2.126 17 F HA -0.130 4.398 4.527 0.002 0.000 0.299 17 F C 2.307 178.026 175.800 -0.134 0.000 1.096 17 F CA 1.927 59.854 58.000 -0.122 0.000 1.255 17 F CB -0.710 38.232 39.000 -0.096 0.000 0.997 17 F HN 0.641 nan 8.300 nan 0.000 0.479 18 N N 0.200 118.815 118.700 -0.143 0.000 2.104 18 N HA -0.167 4.574 4.740 0.002 0.000 0.190 18 N C 2.107 177.604 175.510 -0.022 0.000 1.024 18 N CA 1.386 54.373 53.050 -0.106 0.000 0.853 18 N CB -0.831 37.650 38.487 -0.011 0.000 1.008 18 N HN 0.456 nan 8.380 nan 0.000 0.424 19 G N 0.446 109.219 108.800 -0.045 0.000 2.418 19 G HA2 -0.207 3.754 3.960 0.002 0.000 0.217 19 G HA3 -0.207 3.754 3.960 0.002 0.000 0.217 19 G C 1.771 176.571 174.900 -0.167 0.000 1.158 19 G CA 0.859 45.922 45.100 -0.061 0.000 0.771 19 G HN 0.245 nan 8.290 nan 0.000 0.545 20 S N 0.451 116.031 115.700 -0.199 0.000 2.370 20 S HA -0.037 4.434 4.470 0.002 0.000 0.226 20 S C 2.308 176.774 174.600 -0.224 0.000 1.033 20 S CA 0.950 59.018 58.200 -0.221 0.000 1.011 20 S CB -0.250 62.784 63.200 -0.276 0.000 0.852 20 S HN 0.324 nan 8.310 nan 0.000 0.457 21 L N 1.283 122.316 121.223 -0.316 0.000 2.056 21 L HA -0.087 4.254 4.340 0.002 0.000 0.207 21 L C 2.728 179.637 176.870 0.065 0.000 1.078 21 L CA 1.104 55.853 54.840 -0.153 0.000 0.749 21 L CB -0.557 41.253 42.059 -0.416 0.000 0.901 21 L HN 0.239 nan 8.230 nan 0.000 0.433 22 K N 0.744 121.105 120.400 -0.065 0.000 2.032 22 K HA -0.210 4.111 4.320 0.002 0.000 0.209 22 K C 1.792 178.321 176.600 -0.118 0.000 1.048 22 K CA 1.750 57.965 56.287 -0.120 0.000 0.927 22 K CB -0.190 32.027 32.500 -0.471 0.000 0.712 22 K HN 0.323 nan 8.250 nan 0.000 0.441 23 N N 0.918 119.533 118.700 -0.142 0.000 2.188 23 N HA -0.138 4.603 4.740 0.002 0.000 0.184 23 N C 1.861 177.324 175.510 -0.079 0.000 1.018 23 N CA 1.545 54.526 53.050 -0.115 0.000 0.858 23 N CB -0.392 38.029 38.487 -0.109 0.000 0.989 23 N HN 0.289 nan 8.380 nan 0.000 0.426 24 V N -1.208 118.674 119.914 -0.053 0.000 2.548 24 V HA 0.099 4.220 4.120 0.002 0.000 0.249 24 V C 2.248 178.265 176.094 -0.128 0.000 1.055 24 V CA 1.436 63.696 62.300 -0.068 0.000 1.065 24 V CB -1.013 30.786 31.823 -0.040 0.000 0.681 24 V HN 0.158 nan 8.190 nan 0.000 0.462 25 A N 0.792 123.561 122.820 -0.086 0.000 1.858 25 A HA -0.091 4.231 4.320 0.002 0.000 0.216 25 A C 2.406 179.917 177.584 -0.121 0.000 1.190 25 A CA 2.384 54.324 52.037 -0.162 0.000 0.617 25 A CB -1.031 17.991 19.000 0.037 0.000 0.827 25 A HN 0.450 nan 8.150 nan 0.000 0.443 26 V N 0.775 120.641 119.914 -0.080 0.000 2.252 26 V HA -0.308 3.813 4.120 0.002 0.000 0.249 26 V C 2.284 178.338 176.094 -0.067 0.000 1.056 26 V CA 2.544 64.803 62.300 -0.068 0.000 1.022 26 V CB -1.000 30.780 31.823 -0.072 0.000 0.641 26 V HN 0.530 nan 8.190 nan 0.000 0.445 27 D N -0.480 119.876 120.400 -0.074 0.000 2.092 27 D HA -0.189 4.452 4.640 0.002 0.000 0.193 27 D C 2.211 178.469 176.300 -0.071 0.000 0.994 27 D CA 1.644 55.605 54.000 -0.065 0.000 0.828 27 D CB -0.271 40.491 40.800 -0.064 0.000 0.963 27 D HN 0.505 nan 8.370 nan 0.000 0.450 28 E N 0.383 120.520 120.200 -0.106 0.000 2.072 28 E HA -0.067 4.284 4.350 0.002 0.000 0.191 28 E C 2.135 178.686 176.600 -0.082 0.000 0.985 28 E CA 0.733 57.064 56.400 -0.116 0.000 0.801 28 E CB -0.368 29.215 29.700 -0.195 0.000 0.750 28 E HN 0.257 nan 8.360 nan 0.000 0.452 29 L N 0.091 121.265 121.223 -0.081 0.000 2.093 29 L HA -0.111 4.230 4.340 0.002 0.000 0.208 29 L C 2.633 179.512 176.870 0.015 0.000 1.085 29 L CA 1.285 56.121 54.840 -0.007 0.000 0.755 29 L CB -0.598 41.459 42.059 -0.003 0.000 0.904 29 L HN 0.190 nan 8.230 nan 0.000 0.435 30 S N 0.025 115.718 115.700 -0.012 0.000 2.356 30 S HA -0.233 4.238 4.470 0.002 0.000 0.223 30 S C 2.236 176.830 174.600 -0.011 0.000 1.032 30 S CA 1.180 59.374 58.200 -0.010 0.000 1.005 30 S CB -0.198 62.990 63.200 -0.021 0.000 0.867 30 S HN 0.295 nan 8.310 nan 0.000 0.449 31 R N 0.334 120.823 120.500 -0.019 0.000 2.096 31 R HA -0.051 4.290 4.340 0.002 0.000 0.235 31 R C 2.428 178.723 176.300 -0.009 0.000 1.127 31 R CA 1.752 57.841 56.100 -0.018 0.000 0.968 31 R CB -0.325 29.959 30.300 -0.027 0.000 0.861 31 R HN 0.604 nan 8.270 nan 0.000 0.440 32 Q N -1.418 118.385 119.800 0.004 0.000 2.369 32 Q HA -0.005 4.336 4.340 0.002 0.000 0.206 32 Q C 0.866 176.867 176.000 0.003 0.000 0.963 32 Q CA 0.840 56.655 55.803 0.020 0.000 0.894 32 Q CB 0.441 29.225 28.738 0.075 0.000 0.965 32 Q HN 0.657 nan 8.270 nan 0.000 0.475 33 G N -0.219 108.580 108.800 -0.002 0.000 2.144 33 G HA2 -0.237 3.725 3.960 0.002 0.000 0.218 33 G HA3 -0.237 3.725 3.960 0.002 0.000 0.218 33 G C 0.099 174.985 174.900 -0.022 0.000 0.988 33 G CA -0.289 44.800 45.100 -0.018 0.000 0.659 33 G HN 0.333 nan 8.290 nan 0.000 0.522 34 C N 1.277 120.580 119.300 0.006 0.000 2.657 34 C HA 0.584 5.045 4.460 0.002 0.000 0.404 34 C C 1.332 176.331 174.990 0.016 0.000 1.291 34 C CA 0.294 59.322 59.018 0.018 0.000 2.218 34 C CB 0.604 28.413 27.740 0.115 0.000 2.687 34 C HN 0.516 nan 8.230 nan 0.000 0.634 35 T N 2.639 117.201 114.554 0.014 0.000 2.794 35 T HA 0.422 4.773 4.350 0.002 0.000 0.296 35 T C -0.199 174.524 174.700 0.038 0.000 0.949 35 T CA -0.048 62.064 62.100 0.019 0.000 1.101 35 T CB 0.379 69.254 68.868 0.012 0.000 0.905 35 T HN 0.480 nan 8.240 nan 0.000 0.516 36 V N 4.191 124.122 119.914 0.028 0.000 2.540 36 V HA 0.549 4.670 4.120 0.002 0.000 0.302 36 V C 0.107 176.213 176.094 0.019 0.000 1.035 36 V CA -0.816 61.499 62.300 0.026 0.000 0.873 36 V CB 2.161 33.989 31.823 0.009 0.000 0.992 36 V HN 0.916 nan 8.190 nan 0.000 0.428 37 T N 3.741 118.308 114.554 0.022 0.000 2.841 37 T HA 0.642 4.993 4.350 0.002 0.000 0.283 37 T C -0.579 174.123 174.700 0.004 0.000 1.000 37 T CA -0.478 61.635 62.100 0.022 0.000 0.977 37 T CB 1.899 70.793 68.868 0.043 0.000 0.979 37 T HN 0.354 nan 8.240 nan 0.000 0.446 38 V N 2.525 122.440 119.914 0.001 0.000 2.417 38 V HA 0.451 4.573 4.120 0.002 0.000 0.291 38 V C 0.102 176.209 176.094 0.021 0.000 1.024 38 V CA -0.749 61.545 62.300 -0.009 0.000 0.861 38 V CB 1.921 33.723 31.823 -0.036 0.000 0.985 38 V HN 0.950 nan 8.190 nan 0.000 0.436 39 S N 3.205 118.908 115.700 0.006 0.000 2.464 39 S HA 0.199 4.670 4.470 0.002 0.000 0.313 39 S C -0.246 174.384 174.600 0.051 0.000 1.078 39 S CA -0.347 57.865 58.200 0.021 0.000 1.096 39 S CB 0.100 63.282 63.200 -0.030 0.000 1.032 39 S HN 0.829 nan 8.310 nan 0.000 0.498 40 D N 3.985 124.464 120.400 0.132 0.000 2.441 40 D HA 0.193 4.834 4.640 0.002 0.000 0.221 40 D C 1.054 177.447 176.300 0.155 0.000 1.156 40 D CA -0.381 53.770 54.000 0.252 0.000 0.896 40 D CB 0.359 41.342 40.800 0.306 0.000 1.028 40 D HN 0.369 nan 8.370 nan 0.000 0.509 41 L N 3.134 124.379 121.223 0.037 0.000 2.046 41 L HA -0.194 4.147 4.340 0.002 0.000 0.208 41 L C 1.635 178.522 176.870 0.029 0.000 1.077 41 L CA 0.928 55.750 54.840 -0.031 0.000 0.747 41 L CB -0.461 41.460 42.059 -0.229 0.000 0.896 41 L HN 0.449 nan 8.230 nan 0.000 0.432 42 Y N -0.106 120.229 120.300 0.059 0.000 2.293 42 Y HA -0.128 4.422 4.550 -0.000 0.000 0.291 42 Y C 2.639 178.597 175.900 0.098 0.000 1.137 42 Y CA 0.965 59.107 58.100 0.070 0.000 1.202 42 Y CB -0.536 37.940 38.460 0.026 0.000 0.990 42 Y HN 0.106 nan 8.280 nan 0.000 0.537 43 A N -0.234 122.744 122.820 0.263 0.000 1.969 43 A HA -0.155 4.166 4.320 0.002 0.000 0.218 43 A C 2.004 179.686 177.584 0.163 0.000 1.169 43 A CA 1.513 53.667 52.037 0.196 0.000 0.635 43 A CB -0.689 18.421 19.000 0.183 0.000 0.810 43 A HN 0.465 nan 8.150 nan 0.000 0.445 44 M N -1.011 118.693 119.600 0.173 0.000 2.595 44 M HA 0.080 4.562 4.480 0.002 0.000 0.248 44 M C 0.582 176.983 176.300 0.168 0.000 1.119 44 M CA 0.269 55.672 55.300 0.172 0.000 1.079 44 M CB -0.295 32.435 32.600 0.217 0.000 1.472 44 M HN 0.554 nan 8.290 nan 0.000 0.501 45 N N 1.454 120.253 118.700 0.165 0.000 2.714 45 N HA -0.220 4.521 4.740 0.002 0.000 0.252 45 N C -0.660 174.931 175.510 0.134 0.000 1.014 45 N CA -0.274 52.859 53.050 0.137 0.000 0.735 45 N CB -0.580 37.967 38.487 0.100 0.000 0.924 45 N HN 0.275 nan 8.380 nan 0.000 0.540 46 F N 1.775 121.735 119.950 0.016 0.000 2.608 46 F HA 0.028 4.556 4.527 0.001 0.000 0.380 46 F C 0.874 176.680 175.800 0.010 0.000 1.083 46 F CA 0.040 58.057 58.000 0.029 0.000 1.266 46 F CB 0.531 39.564 39.000 0.055 0.000 1.076 46 F HN 0.181 nan 8.300 nan 0.000 0.574 47 E N 8.406 128.238 120.200 -0.613 0.000 2.220 47 E HA 0.198 4.549 4.350 0.002 0.000 0.272 47 E C -2.243 174.092 176.600 -0.442 0.000 1.099 47 E CA -1.829 54.307 56.400 -0.440 0.000 0.907 47 E CB 0.994 30.465 29.700 -0.381 0.000 1.022 47 E HN 0.321 nan 8.360 nan 0.000 0.428 48 P HA 0.066 nan 4.420 nan 0.000 0.234 48 P C -0.505 176.773 177.300 -0.036 0.000 1.175 48 P CA 0.263 63.375 63.100 0.019 0.000 0.801 48 P CB 0.405 32.138 31.700 0.055 0.000 0.891 49 R N 0.724 121.177 120.500 -0.078 0.000 2.491 49 R HA 0.492 4.834 4.340 0.002 0.000 0.283 49 R C 0.205 176.423 176.300 -0.137 0.000 1.072 49 R CA -0.341 55.705 56.100 -0.091 0.000 1.048 49 R CB 0.401 30.657 30.300 -0.074 0.000 0.983 49 R HN -0.019 nan 8.270 nan 0.000 0.450 50 A N 2.745 125.420 122.820 -0.242 0.000 2.478 50 A HA 0.284 4.605 4.320 0.002 0.000 0.327 50 A C 0.206 177.600 177.584 -0.317 0.000 1.431 50 A CA -0.415 51.294 52.037 -0.547 0.000 1.014 50 A CB 0.014 18.374 19.000 -1.066 0.000 1.143 50 A HN 0.787 nan 8.150 nan 0.000 0.532 51 T N -1.571 112.987 114.554 0.006 0.000 2.858 51 T HA 0.475 4.826 4.350 0.002 0.000 0.285 51 T C 0.593 175.405 174.700 0.187 0.000 1.052 51 T CA 0.082 62.230 62.100 0.080 0.000 1.009 51 T CB 1.295 70.136 68.868 -0.045 0.000 1.241 51 T HN 0.396 nan 8.240 nan 0.000 0.542 52 D N -0.224 120.034 120.400 -0.237 0.000 2.310 52 D HA -0.078 4.564 4.640 0.002 0.000 0.212 52 D C 1.564 177.806 176.300 -0.095 0.000 0.965 52 D CA 0.512 54.300 54.000 -0.354 0.000 0.879 52 D CB -0.457 39.802 40.800 -0.901 0.000 0.921 52 D HN 0.338 nan 8.370 nan 0.000 0.510 53 K N 0.055 120.419 120.400 -0.061 0.000 2.360 53 K HA -0.066 4.255 4.320 0.002 0.000 0.201 53 K C 1.084 177.690 176.600 0.009 0.000 1.046 53 K CA 1.156 57.424 56.287 -0.032 0.000 0.945 53 K CB -0.548 31.927 32.500 -0.042 0.000 0.750 53 K HN 0.408 nan 8.250 nan 0.000 0.464 54 D N -0.281 120.162 120.400 0.072 0.000 2.348 54 D HA 0.071 4.713 4.640 0.002 0.000 0.216 54 D C 0.010 176.336 176.300 0.044 0.000 0.970 54 D CA 0.558 54.608 54.000 0.082 0.000 0.889 54 D CB -0.063 40.860 40.800 0.204 0.000 0.912 54 D HN 0.266 nan 8.370 nan 0.000 0.524 55 I N 0.305 120.900 120.570 0.042 0.000 2.406 55 I HA 0.151 4.322 4.170 0.002 0.000 0.290 55 I C 0.111 176.232 176.117 0.007 0.000 0.999 55 I CA -0.322 60.992 61.300 0.024 0.000 1.124 55 I CB 2.131 40.165 38.000 0.057 0.000 1.289 55 I HN -0.365 nan 8.210 nan 0.000 0.441 56 T N 4.212 118.764 114.554 -0.005 0.000 2.867 56 T HA 0.772 5.123 4.350 0.002 0.000 0.282 56 T C 0.300 174.994 174.700 -0.011 0.000 1.000 56 T CA -0.112 61.982 62.100 -0.011 0.000 1.042 56 T CB 1.460 70.319 68.868 -0.016 0.000 0.973 56 T HN 1.125 nan 8.240 nan 0.000 0.465 57 G N 2.087 110.881 108.800 -0.010 0.000 2.728 57 G HA2 -0.146 3.815 3.960 0.002 0.000 0.294 57 G HA3 -0.146 3.815 3.960 0.002 0.000 0.294 57 G C -0.233 174.666 174.900 -0.002 0.000 1.342 57 G CA -0.796 44.298 45.100 -0.010 0.000 0.866 57 G HN 0.907 nan 8.290 nan 0.000 0.534 58 T N 1.167 115.720 114.554 -0.002 0.000 2.902 58 T HA 0.416 4.768 4.350 0.002 0.000 0.301 58 T C 1.160 175.870 174.700 0.017 0.000 1.012 58 T CA 0.095 62.198 62.100 0.005 0.000 1.151 58 T CB 0.437 69.306 68.868 0.001 0.000 0.946 58 T HN 0.617 nan 8.240 nan 0.000 0.542 59 L N 2.556 123.800 121.223 0.036 0.000 2.439 59 L HA 0.139 4.480 4.340 0.002 0.000 0.269 59 L C 2.001 178.895 176.870 0.040 0.000 1.179 59 L CA -0.331 54.547 54.840 0.065 0.000 0.828 59 L CB 0.565 42.697 42.059 0.122 0.000 1.106 59 L HN 0.743 nan 8.230 nan 0.000 0.467 60 S N 1.561 117.277 115.700 0.028 0.000 2.368 60 S HA -0.143 4.328 4.470 0.002 0.000 0.225 60 S C 0.894 175.504 174.600 0.016 0.000 1.030 60 S CA 1.424 59.628 58.200 0.007 0.000 0.999 60 S CB -0.097 63.095 63.200 -0.014 0.000 0.844 60 S HN 0.758 nan 8.310 nan 0.000 0.459 61 N N 0.148 118.869 118.700 0.034 0.000 2.690 61 N HA 0.361 5.102 4.740 0.002 0.000 0.255 61 N C -2.151 173.405 175.510 0.078 0.000 1.195 61 N CA -2.008 51.066 53.050 0.040 0.000 0.790 61 N CB 1.794 40.295 38.487 0.023 0.000 1.216 61 N HN 0.066 nan 8.380 nan 0.000 0.528 62 P HA -0.073 nan 4.420 nan 0.000 0.218 62 P C 1.092 178.442 177.300 0.082 0.000 1.149 62 P CA 1.276 64.426 63.100 0.083 0.000 0.817 62 P CB 0.316 32.044 31.700 0.047 0.000 0.785 63 E N 0.475 120.711 120.200 0.061 0.000 2.110 63 E HA -0.024 4.327 4.350 0.002 0.000 0.193 63 E C 1.216 177.857 176.600 0.069 0.000 0.988 63 E CA 1.163 57.594 56.400 0.052 0.000 0.804 63 E CB -0.743 28.978 29.700 0.035 0.000 0.745 63 E HN 0.187 nan 8.360 nan 0.000 0.458 64 V N 0.688 120.651 119.914 0.081 0.000 2.462 64 V HA 0.424 4.546 4.120 0.002 0.000 0.288 64 V C -1.056 175.111 176.094 0.120 0.000 1.020 64 V CA -0.902 61.452 62.300 0.090 0.000 0.857 64 V CB 1.069 32.921 31.823 0.047 0.000 1.013 64 V HN 0.487 nan 8.190 nan 0.000 0.431 65 F N 5.296 125.261 119.950 0.025 0.000 2.438 65 F HA 0.565 5.093 4.527 0.002 0.000 0.356 65 F C 0.269 176.100 175.800 0.051 0.000 1.099 65 F CA 0.137 58.159 58.000 0.036 0.000 1.185 65 F CB 0.699 39.724 39.000 0.043 0.000 1.115 65 F HN 0.531 nan 8.300 nan 0.000 0.526 66 N N 5.935 124.173 118.700 -0.770 0.000 2.491 66 N HA 0.035 4.777 4.740 0.002 0.000 0.274 66 N C 0.118 175.168 175.510 -0.767 0.000 1.023 66 N CA -0.445 52.273 53.050 -0.553 0.000 0.902 66 N CB 0.512 38.853 38.487 -0.244 0.000 1.267 66 N HN 0.790 nan 8.380 nan 0.000 0.503 67 Y N 3.461 123.313 120.300 -0.746 0.000 2.165 67 Y HA -0.037 4.515 4.550 0.004 0.000 0.286 67 Y C 1.954 177.737 175.900 -0.195 0.000 1.155 67 Y CA 2.559 60.384 58.100 -0.459 0.000 1.164 67 Y CB -0.150 38.255 38.460 -0.092 0.000 0.978 67 Y HN 0.641 nan 8.280 nan 0.000 0.513 68 G N -1.007 107.746 108.800 -0.078 0.000 2.402 68 G HA2 -0.209 3.753 3.960 0.002 0.000 0.216 68 G HA3 -0.209 3.753 3.960 0.002 0.000 0.216 68 G C 1.700 176.548 174.900 -0.085 0.000 1.162 68 G CA 1.217 46.289 45.100 -0.046 0.000 0.777 68 G HN 0.347 nan 8.290 nan 0.000 0.539 69 V N 0.769 120.620 119.914 -0.106 0.000 2.307 69 V HA -0.102 4.020 4.120 0.002 0.000 0.245 69 V C 2.797 178.840 176.094 -0.085 0.000 1.045 69 V CA 1.898 64.165 62.300 -0.056 0.000 1.024 69 V CB -0.269 31.514 31.823 -0.067 0.000 0.651 69 V HN 0.315 nan 8.190 nan 0.000 0.449 70 E N 0.577 120.662 120.200 -0.192 0.000 2.106 70 E HA -0.162 4.189 4.350 0.002 0.000 0.192 70 E C 2.383 178.901 176.600 -0.136 0.000 0.984 70 E CA 1.876 58.190 56.400 -0.142 0.000 0.806 70 E CB -0.556 29.076 29.700 -0.113 0.000 0.750 70 E HN 0.820 nan 8.360 nan 0.000 0.458 71 T N -1.770 112.629 114.554 -0.257 0.000 2.904 71 T HA -0.146 4.205 4.350 0.002 0.000 0.267 71 T C 1.930 176.621 174.700 -0.015 0.000 1.059 71 T CA 1.329 63.301 62.100 -0.212 0.000 1.137 71 T CB -0.499 68.113 68.868 -0.427 0.000 0.879 71 T HN 0.321 nan 8.240 nan 0.000 0.467 72 H N 0.960 119.959 119.070 -0.118 0.000 2.319 72 H HA -0.090 4.467 4.556 0.002 0.000 0.299 72 H C 2.277 177.605 175.328 0.000 0.000 1.092 72 H CA 1.433 57.441 56.048 -0.066 0.000 1.302 72 H CB 0.119 29.825 29.762 -0.093 0.000 1.373 72 H HN 0.242 nan 8.280 nan 0.000 0.497 73 E N 0.610 120.758 120.200 -0.087 0.000 2.077 73 E HA -0.109 4.242 4.350 0.002 0.000 0.193 73 E C 2.370 178.927 176.600 -0.071 0.000 0.989 73 E CA 0.915 57.228 56.400 -0.146 0.000 0.800 73 E CB -0.497 29.138 29.700 -0.109 0.000 0.746 73 E HN 0.574 nan 8.360 nan 0.000 0.452 74 A N 0.463 123.264 122.820 -0.031 0.000 1.933 74 A HA -0.222 4.099 4.320 0.002 0.000 0.218 74 A C 2.173 179.751 177.584 -0.009 0.000 1.175 74 A CA 1.536 53.560 52.037 -0.023 0.000 0.628 74 A CB -0.879 18.110 19.000 -0.018 0.000 0.814 74 A HN 0.359 nan 8.150 nan 0.000 0.444 75 Y N 0.948 121.216 120.300 -0.055 0.000 2.081 75 Y HA -0.269 4.282 4.550 0.002 0.000 0.280 75 Y C 2.255 178.136 175.900 -0.032 0.000 1.163 75 Y CA 2.487 60.569 58.100 -0.030 0.000 1.135 75 Y CB -0.253 38.217 38.460 0.018 0.000 0.970 75 Y HN 0.279 nan 8.280 nan 0.000 0.498 76 K N -0.616 119.775 120.400 -0.015 0.000 2.147 76 K HA -0.177 4.145 4.320 0.002 0.000 0.205 76 K C 1.768 178.279 176.600 -0.149 0.000 1.049 76 K CA 1.370 57.600 56.287 -0.095 0.000 0.936 76 K CB -0.111 32.342 32.500 -0.079 0.000 0.722 76 K HN 0.399 nan 8.250 nan 0.000 0.446 77 Q N 0.264 119.988 119.800 -0.127 0.000 2.360 77 Q HA 0.095 4.436 4.340 0.002 0.000 0.202 77 Q C -0.257 175.672 176.000 -0.119 0.000 0.915 77 Q CA 0.130 55.869 55.803 -0.106 0.000 0.943 77 Q CB 0.578 29.270 28.738 -0.077 0.000 1.064 77 Q HN 0.226 nan 8.270 nan 0.000 0.511 78 R N 0.393 120.789 120.500 -0.174 0.000 3.423 78 R HA -0.116 4.225 4.340 0.002 0.000 0.271 78 R C -0.017 176.221 176.300 -0.104 0.000 1.093 78 R CA 0.805 56.802 56.100 -0.171 0.000 0.730 78 R CB -2.633 27.577 30.300 -0.150 0.000 1.190 78 R HN 0.290 nan 8.270 nan 0.000 0.437 79 S N -1.175 114.476 115.700 -0.082 0.000 2.711 79 S HA 0.338 4.809 4.470 0.002 0.000 0.247 79 S C 0.472 175.051 174.600 -0.035 0.000 1.079 79 S CA -0.756 57.413 58.200 -0.051 0.000 1.050 79 S CB 0.479 63.655 63.200 -0.040 0.000 0.885 79 S HN 0.235 nan 8.310 nan 0.000 0.498 80 L N 2.067 123.268 121.223 -0.037 0.000 2.418 80 L HA 0.613 4.954 4.340 0.002 0.000 0.265 80 L C 0.994 177.852 176.870 -0.020 0.000 1.143 80 L CA -0.683 54.146 54.840 -0.018 0.000 0.809 80 L CB 0.752 42.809 42.059 -0.004 0.000 1.124 80 L HN 0.436 nan 8.230 nan 0.000 0.456 81 A N 1.177 123.991 122.820 -0.011 0.000 2.520 81 A HA 0.099 4.420 4.320 0.002 0.000 0.235 81 A C 1.266 178.841 177.584 -0.015 0.000 1.065 81 A CA 0.374 52.402 52.037 -0.015 0.000 0.764 81 A CB 0.249 19.239 19.000 -0.017 0.000 1.002 81 A HN 0.919 nan 8.150 nan 0.000 0.502 82 S N 0.870 116.563 115.700 -0.012 0.000 2.419 82 S HA -0.190 4.281 4.470 0.002 0.000 0.233 82 S C 1.230 175.837 174.600 0.013 0.000 1.016 82 S CA 1.355 59.553 58.200 -0.004 0.000 0.974 82 S CB -0.425 62.776 63.200 0.000 0.000 0.786 82 S HN 0.868 nan 8.310 nan 0.000 0.492 83 D N 2.108 122.519 120.400 0.018 0.000 2.178 83 D HA -0.082 4.559 4.640 0.002 0.000 0.202 83 D C 1.895 178.254 176.300 0.097 0.000 0.974 83 D CA 0.767 54.806 54.000 0.065 0.000 0.841 83 D CB -0.583 40.235 40.800 0.029 0.000 0.953 83 D HN 0.536 nan 8.370 nan 0.000 0.478 84 I N 1.334 121.922 120.570 0.030 0.000 2.163 84 I HA -0.231 3.940 4.170 0.002 0.000 0.240 84 I C 2.764 178.840 176.117 -0.067 0.000 1.081 84 I CA 1.797 63.093 61.300 -0.007 0.000 1.353 84 I CB -0.731 37.255 38.000 -0.023 0.000 1.054 84 I HN 0.170 nan 8.210 nan 0.000 0.407 85 T N -1.732 112.791 114.554 -0.053 0.000 2.746 85 T HA -0.199 4.152 4.350 0.002 0.000 0.267 85 T C 1.545 176.217 174.700 -0.048 0.000 1.039 85 T CA 1.541 63.595 62.100 -0.075 0.000 1.142 85 T CB -0.520 68.315 68.868 -0.055 0.000 0.866 85 T HN 0.183 nan 8.240 nan 0.000 0.444 86 D N 1.461 121.863 120.400 0.003 0.000 2.133 86 D HA -0.115 4.526 4.640 0.002 0.000 0.192 86 D C 2.345 178.678 176.300 0.054 0.000 1.001 86 D CA 1.333 55.357 54.000 0.041 0.000 0.844 86 D CB -0.251 40.595 40.800 0.076 0.000 0.944 86 D HN 0.486 nan 8.370 nan 0.000 0.447 87 E N 0.518 120.745 120.200 0.046 0.000 2.107 87 E HA -0.104 4.248 4.350 0.002 0.000 0.191 87 E C 2.173 178.776 176.600 0.004 0.000 0.982 87 E CA 0.481 56.925 56.400 0.073 0.000 0.809 87 E CB -0.245 29.450 29.700 -0.008 0.000 0.756 87 E HN 0.504 nan 8.360 nan 0.000 0.459 88 Q N 0.556 120.244 119.800 -0.187 0.000 2.124 88 Q HA -0.112 4.229 4.340 0.002 0.000 0.202 88 Q C 2.286 178.264 176.000 -0.038 0.000 0.977 88 Q CA 1.289 56.838 55.803 -0.423 0.000 0.850 88 Q CB 0.007 28.179 28.738 -0.944 0.000 0.901 88 Q HN 0.000 nan 8.270 nan 0.000 0.429 89 K N 0.843 121.251 120.400 0.013 0.000 2.057 89 K HA -0.116 4.205 4.320 0.002 0.000 0.207 89 K C 1.895 178.579 176.600 0.140 0.000 1.049 89 K CA 1.252 57.595 56.287 0.094 0.000 0.931 89 K CB -0.206 32.331 32.500 0.062 0.000 0.714 89 K HN 0.311 nan 8.250 nan 0.000 0.440 90 K N 0.211 120.698 120.400 0.144 0.000 2.026 90 K HA -0.077 4.245 4.320 0.002 0.000 0.208 90 K C 2.189 178.926 176.600 0.228 0.000 1.048 90 K CA 1.612 58.002 56.287 0.171 0.000 0.929 90 K CB -0.457 32.150 32.500 0.179 0.000 0.713 90 K HN 0.042 nan 8.250 nan 0.000 0.439 91 V N 1.309 121.413 119.914 0.317 0.000 2.295 91 V HA -0.244 3.877 4.120 0.002 0.000 0.246 91 V C 2.408 178.713 176.094 0.351 0.000 1.049 91 V CA 1.723 64.272 62.300 0.414 0.000 1.024 91 V CB -0.516 31.666 31.823 0.598 0.000 0.648 91 V HN 0.316 nan 8.190 nan 0.000 0.447 92 R N 0.139 120.869 120.500 0.383 0.000 2.103 92 R HA -0.231 4.110 4.340 0.002 0.000 0.242 92 R C 2.232 178.633 176.300 0.169 0.000 1.142 92 R CA 2.194 58.459 56.100 0.274 0.000 0.960 92 R CB -0.198 30.293 30.300 0.319 0.000 0.858 92 R HN 0.624 nan 8.270 nan 0.000 0.439 93 E N -0.223 120.074 120.200 0.161 0.000 2.285 93 E HA 0.018 4.369 4.350 0.002 0.000 0.194 93 E C 0.116 176.786 176.600 0.117 0.000 0.997 93 E CA 0.345 56.815 56.400 0.117 0.000 0.845 93 E CB 0.178 29.938 29.700 0.100 0.000 0.782 93 E HN 0.364 nan 8.360 nan 0.000 0.491 94 A N 1.348 124.260 122.820 0.154 0.000 2.388 94 A HA 0.029 4.350 4.320 0.002 0.000 0.257 94 A C 0.374 178.062 177.584 0.175 0.000 1.095 94 A CA -0.294 51.842 52.037 0.164 0.000 0.791 94 A CB 0.417 19.532 19.000 0.192 0.000 1.029 94 A HN 0.009 nan 8.150 nan 0.000 0.489 95 D N 0.094 120.606 120.400 0.188 0.000 2.271 95 D HA 0.093 4.734 4.640 0.002 0.000 0.206 95 D C -0.139 176.348 176.300 0.311 0.000 0.967 95 D CA 0.903 55.038 54.000 0.225 0.000 0.867 95 D CB 0.306 41.217 40.800 0.184 0.000 0.960 95 D HN 0.345 nan 8.370 nan 0.000 0.509 96 L N 0.809 122.211 121.223 0.299 0.000 2.470 96 L HA 0.344 4.685 4.340 0.002 0.000 0.268 96 L C -1.507 175.438 176.870 0.124 0.000 0.964 96 L CA -0.761 54.210 54.840 0.217 0.000 0.839 96 L CB 2.369 44.516 42.059 0.148 0.000 1.276 96 L HN -0.359 nan 8.230 nan 0.000 0.403 97 V N 6.397 126.350 119.914 0.064 0.000 2.384 97 V HA 0.507 4.629 4.120 0.002 0.000 0.287 97 V C 0.107 176.047 176.094 -0.256 0.000 1.020 97 V CA -0.354 61.863 62.300 -0.139 0.000 0.850 97 V CB 1.369 33.083 31.823 -0.182 0.000 0.987 97 V HN 0.624 nan 8.190 nan 0.000 0.436 98 I N 5.096 125.487 120.570 -0.298 0.000 2.354 98 I HA 0.457 4.628 4.170 0.002 0.000 0.292 98 I C -0.809 175.061 176.117 -0.413 0.000 0.989 98 I CA -0.225 60.964 61.300 -0.185 0.000 1.188 98 I CB 1.319 39.326 38.000 0.013 0.000 1.342 98 I HN 0.411 nan 8.210 nan 0.000 0.457 99 F N 4.400 124.340 119.950 -0.017 0.000 2.415 99 F HA 0.421 4.949 4.527 0.002 0.000 0.348 99 F C 0.278 176.146 175.800 0.114 0.000 1.119 99 F CA -0.606 57.413 58.000 0.032 0.000 1.069 99 F CB 1.341 40.389 39.000 0.080 0.000 1.124 99 F HN 0.373 nan 8.300 nan 0.000 0.472 100 Q N 5.543 125.499 119.800 0.261 0.000 2.341 100 Q HA 0.636 4.977 4.340 0.002 0.000 0.268 100 Q C -1.597 174.531 176.000 0.214 0.000 1.013 100 Q CA -0.582 55.294 55.803 0.122 0.000 0.798 100 Q CB 1.014 29.838 28.738 0.143 0.000 1.253 100 Q HN 0.510 nan 8.270 nan 0.000 0.457 101 F N 1.641 121.553 119.950 -0.063 0.000 2.703 101 F HA 0.783 5.311 4.527 0.002 0.000 0.308 101 F C -2.977 172.762 175.800 -0.102 0.000 1.126 101 F CA -2.334 55.602 58.000 -0.108 0.000 0.959 101 F CB 0.961 39.869 39.000 -0.154 0.000 1.297 101 F HN 0.296 nan 8.300 nan 0.000 0.441 102 P HA 0.211 nan 4.420 nan 0.000 0.279 102 P C -0.746 176.611 177.300 0.095 0.000 1.239 102 P CA -0.147 62.963 63.100 0.016 0.000 0.789 102 P CB 1.860 33.627 31.700 0.112 0.000 0.933 103 L N 4.579 125.823 121.223 0.035 0.000 2.477 103 L HA 0.119 4.461 4.340 0.002 0.000 0.272 103 L C -0.698 176.331 176.870 0.266 0.000 1.157 103 L CA 0.452 55.341 54.840 0.082 0.000 0.889 103 L CB -0.978 40.965 42.059 -0.194 0.000 1.158 103 L HN 0.240 nan 8.230 nan 0.000 0.473 104 Y N 4.877 125.201 120.300 0.041 0.000 2.338 104 Y HA 0.242 4.795 4.550 0.006 0.000 0.328 104 Y C -0.575 175.403 175.900 0.131 0.000 0.965 104 Y CA -1.597 56.486 58.100 -0.028 0.000 1.208 104 Y CB 0.583 39.066 38.460 0.039 0.000 1.132 104 Y HN 0.683 nan 8.280 nan 0.000 0.469 105 W N 4.869 126.318 121.300 0.247 0.000 5.963 105 W HA -0.276 4.382 4.660 -0.003 0.000 0.400 105 W C 0.002 176.725 176.519 0.339 0.000 1.530 105 W CA 0.062 57.533 57.345 0.211 0.000 1.004 105 W CB -1.807 27.716 29.460 0.104 0.000 2.706 105 W HN 0.585 nan 8.180 nan 0.000 1.495 106 F N -1.322 118.724 119.950 0.160 0.000 3.057 106 F HA -0.328 4.201 4.527 0.003 0.000 0.287 106 F C 0.982 176.808 175.800 0.044 0.000 0.834 106 F CA 1.385 59.389 58.000 0.007 0.000 1.147 106 F CB -1.957 37.185 39.000 0.238 0.000 1.245 106 F HN 0.137 nan 8.300 nan 0.000 0.509 107 S N -1.764 114.077 115.700 0.234 0.000 2.800 107 S HA 0.802 5.273 4.470 0.002 0.000 0.293 107 S C -0.541 174.128 174.600 0.114 0.000 1.209 107 S CA -0.212 58.104 58.200 0.194 0.000 0.884 107 S CB 1.071 64.400 63.200 0.214 0.000 1.244 107 S HN 0.688 nan 8.310 nan 0.000 0.540 108 V N 1.060 120.918 119.914 -0.094 0.000 2.834 108 V HA 0.650 4.771 4.120 0.002 0.000 0.301 108 V C -2.650 173.349 176.094 -0.159 0.000 1.066 108 V CA -1.850 60.214 62.300 -0.394 0.000 1.052 108 V CB -0.124 31.301 31.823 -0.664 0.000 1.021 108 V HN 0.694 nan 8.190 nan 0.000 0.480 109 P HA 0.159 nan 4.420 nan 0.000 0.267 109 P C 0.783 178.056 177.300 -0.045 0.000 1.200 109 P CA 0.576 63.564 63.100 -0.187 0.000 0.772 109 P CB 0.618 32.021 31.700 -0.495 0.000 0.855 110 A N 3.313 126.192 122.820 0.099 0.000 1.948 110 A HA -0.227 4.094 4.320 0.002 0.000 0.220 110 A C 2.063 179.658 177.584 0.018 0.000 1.177 110 A CA 1.619 53.697 52.037 0.069 0.000 0.636 110 A CB -1.528 17.539 19.000 0.111 0.000 0.815 110 A HN 0.667 nan 8.150 nan 0.000 0.449 111 I N -1.200 119.340 120.570 -0.050 0.000 2.226 111 I HA -0.221 3.950 4.170 0.002 0.000 0.245 111 I C 2.252 178.355 176.117 -0.024 0.000 1.100 111 I CA 1.492 62.742 61.300 -0.082 0.000 1.374 111 I CB -0.015 37.739 38.000 -0.410 0.000 1.057 111 I HN 0.392 nan 8.210 nan 0.000 0.413 112 L N 1.013 122.153 121.223 -0.138 0.000 2.109 112 L HA -0.173 4.169 4.340 0.002 0.000 0.207 112 L C 2.294 179.150 176.870 -0.023 0.000 1.086 112 L CA 1.778 56.535 54.840 -0.139 0.000 0.760 112 L CB -0.852 41.016 42.059 -0.319 0.000 0.910 112 L HN 0.061 nan 8.230 nan 0.000 0.437 113 K N 0.092 120.466 120.400 -0.043 0.000 2.103 113 K HA -0.079 4.242 4.320 0.002 0.000 0.207 113 K C 1.977 178.635 176.600 0.098 0.000 1.048 113 K CA 1.699 57.989 56.287 0.006 0.000 0.930 113 K CB -1.089 31.411 32.500 0.000 0.000 0.716 113 K HN 0.404 nan 8.250 nan 0.000 0.444 114 G N -0.928 107.961 108.800 0.149 0.000 2.421 114 G HA2 -0.234 3.727 3.960 0.002 0.000 0.217 114 G HA3 -0.234 3.727 3.960 0.002 0.000 0.217 114 G C 1.523 176.666 174.900 0.405 0.000 1.143 114 G CA 0.533 45.762 45.100 0.214 0.000 0.784 114 G HN 0.517 nan 8.290 nan 0.000 0.541 115 W N 1.113 122.560 121.300 0.246 0.000 2.335 115 W HA -0.108 4.553 4.660 0.001 0.000 0.311 115 W C 2.645 179.238 176.519 0.123 0.000 1.213 115 W CA 1.764 59.173 57.345 0.106 0.000 1.274 115 W CB -0.026 29.247 29.460 -0.312 0.000 1.148 115 W HN 0.177 nan 8.180 nan 0.000 0.498 116 M N 0.319 120.200 119.600 0.468 0.000 2.117 116 M HA -0.235 4.246 4.480 0.002 0.000 0.262 116 M C 1.599 177.982 176.300 0.139 0.000 1.065 116 M CA 2.063 57.546 55.300 0.304 0.000 1.114 116 M CB -0.677 32.033 32.600 0.184 0.000 1.361 116 M HN -0.129 nan 8.290 nan 0.000 0.408 117 D N -0.140 120.334 120.400 0.122 0.000 2.144 117 D HA -0.103 4.538 4.640 0.002 0.000 0.199 117 D C 2.114 178.502 176.300 0.148 0.000 0.984 117 D CA 1.203 55.257 54.000 0.091 0.000 0.834 117 D CB -0.196 40.618 40.800 0.023 0.000 0.955 117 D HN 0.374 nan 8.370 nan 0.000 0.465 118 R N -0.053 120.530 120.500 0.138 0.000 2.175 118 R HA 0.121 4.463 4.340 0.002 0.000 0.202 118 R C 2.240 178.561 176.300 0.035 0.000 1.018 118 R CA 0.199 56.399 56.100 0.168 0.000 1.029 118 R CB 0.137 30.529 30.300 0.152 0.000 0.959 118 R HN 0.075 nan 8.270 nan 0.000 0.480 119 V N 1.591 121.414 119.914 -0.152 0.000 2.488 119 V HA -0.050 4.071 4.120 0.002 0.000 0.246 119 V C 1.384 177.395 176.094 -0.138 0.000 1.046 119 V CA 1.090 63.175 62.300 -0.357 0.000 1.053 119 V CB -0.128 31.064 31.823 -1.052 0.000 0.679 119 V HN 0.182 nan 8.190 nan 0.000 0.458 120 L N 2.263 123.497 121.223 0.019 0.000 2.536 120 L HA 0.240 4.581 4.340 0.002 0.000 0.242 120 L C 0.388 177.422 176.870 0.272 0.000 1.280 120 L CA -0.508 54.480 54.840 0.245 0.000 1.221 120 L CB -0.289 41.939 42.059 0.282 0.000 1.449 120 L HN 0.471 nan 8.230 nan 0.000 0.405 121 C N -0.739 118.659 119.300 0.164 0.000 2.362 121 C HA 0.421 4.882 4.460 0.002 0.000 0.363 121 C C 0.582 175.413 174.990 -0.265 0.000 1.220 121 C CA -0.978 58.071 59.018 0.051 0.000 2.379 121 C CB 1.039 28.767 27.740 -0.020 0.000 2.351 121 C HN 0.723 nan 8.230 nan 0.000 0.582 122 Q N 0.559 120.025 119.800 -0.556 0.000 2.330 122 Q HA 0.417 4.758 4.340 0.002 0.000 0.279 122 Q C 1.364 176.949 176.000 -0.692 0.000 1.024 122 Q CA 1.528 56.611 55.803 -1.199 0.000 0.900 122 Q CB 0.359 28.457 28.738 -1.066 0.000 1.221 122 Q HN 1.625 nan 8.270 nan 0.000 0.396 123 G N 3.133 111.532 108.800 -0.668 0.000 2.336 123 G HA2 -0.360 3.601 3.960 0.002 0.000 0.233 123 G HA3 -0.360 3.601 3.960 0.002 0.000 0.233 123 G C 0.261 174.808 174.900 -0.588 0.000 1.053 123 G CA 0.401 45.295 45.100 -0.343 0.000 0.625 123 G HN 0.681 nan 8.290 nan 0.000 0.511 124 F N 1.819 121.204 119.950 -0.943 0.000 2.298 124 F HA 0.641 5.169 4.527 0.002 0.000 0.282 124 F C 2.488 178.104 175.800 -0.306 0.000 1.045 124 F CA 2.078 59.639 58.000 -0.732 0.000 1.280 124 F CB -0.290 38.280 39.000 -0.716 0.000 1.114 124 F HN 0.333 nan 8.300 nan 0.000 0.546 125 A N -0.599 122.017 122.820 -0.340 0.000 1.997 125 A HA 0.299 4.620 4.320 0.002 0.000 0.212 125 A C -0.109 177.477 177.584 0.004 0.000 1.178 125 A CA 0.813 52.740 52.037 -0.184 0.000 0.698 125 A CB -0.633 18.504 19.000 0.228 0.000 0.842 125 A HN 0.490 nan 8.150 nan 0.000 0.458 126 F N -3.344 116.521 119.950 -0.142 0.000 2.741 126 F HA 0.788 5.316 4.527 0.002 0.000 0.313 126 F C -1.607 174.124 175.800 -0.116 0.000 1.153 126 F CA -1.587 56.342 58.000 -0.119 0.000 0.931 126 F CB 0.698 39.694 39.000 -0.006 0.000 1.335 126 F HN -0.148 nan 8.300 nan 0.000 0.460 127 D N 0.572 120.945 120.400 -0.045 0.000 2.531 127 D HA 0.515 5.157 4.640 0.002 0.000 0.244 127 D C -1.376 175.045 176.300 0.202 0.000 1.090 127 D CA -0.257 53.667 54.000 -0.126 0.000 0.989 127 D CB 2.929 43.666 40.800 -0.104 0.000 1.433 127 D HN 0.491 nan 8.370 nan 0.000 0.492 128 I N 3.218 123.859 120.570 0.119 0.000 2.428 128 I HA 0.280 4.451 4.170 0.002 0.000 0.279 128 I C -2.009 174.193 176.117 0.141 0.000 1.040 128 I CA -1.679 59.743 61.300 0.204 0.000 1.171 128 I CB 0.052 38.135 38.000 0.140 0.000 1.312 128 I HN 0.074 nan 8.210 nan 0.000 0.470 129 P HA 0.767 nan 4.420 nan 0.000 0.285 129 P C 0.012 177.380 177.300 0.113 0.000 1.269 129 P CA -0.556 62.674 63.100 0.217 0.000 0.844 129 P CB 1.989 33.747 31.700 0.096 0.000 1.094 130 G N 0.796 109.627 108.800 0.051 0.000 2.508 130 G HA2 0.312 4.274 3.960 0.002 0.000 0.232 130 G HA3 0.312 4.274 3.960 0.002 0.000 0.232 130 G C -0.831 174.045 174.900 -0.039 0.000 1.450 130 G CA -0.593 44.476 45.100 -0.053 0.000 0.923 130 G HN 0.588 nan 8.290 nan 0.000 0.559 131 F N -1.246 118.501 119.950 -0.339 0.000 2.715 131 F HA 0.843 5.372 4.527 0.003 0.000 0.318 131 F C 0.793 176.243 175.800 -0.583 0.000 1.141 131 F CA -1.766 55.786 58.000 -0.747 0.000 0.950 131 F CB 0.457 38.547 39.000 -1.517 0.000 1.374 131 F HN 0.327 nan 8.300 nan 0.000 0.477 132 Y N -0.488 119.509 120.300 -0.503 0.000 2.831 132 Y HA -0.375 4.176 4.550 0.002 0.000 0.469 132 Y C 1.803 177.561 175.900 -0.236 0.000 1.152 132 Y CA 1.608 59.430 58.100 -0.462 0.000 2.680 132 Y CB -1.770 36.380 38.460 -0.517 0.000 1.183 132 Y HN 0.726 nan 8.280 nan 0.000 0.623 133 D N -0.021 120.403 120.400 0.040 0.000 2.309 133 D HA -0.019 4.623 4.640 0.002 0.000 0.212 133 D C 1.566 177.839 176.300 -0.046 0.000 0.968 133 D CA 1.504 55.537 54.000 0.056 0.000 0.882 133 D CB -0.506 40.339 40.800 0.074 0.000 0.918 133 D HN 0.422 nan 8.370 nan 0.000 0.503 134 S N -0.653 114.964 115.700 -0.139 0.000 2.568 134 S HA 0.327 4.798 4.470 0.002 0.000 0.232 134 S C 1.148 175.654 174.600 -0.158 0.000 0.975 134 S CA -0.504 57.607 58.200 -0.148 0.000 0.949 134 S CB 0.364 63.460 63.200 -0.175 0.000 0.829 134 S HN 0.127 nan 8.310 nan 0.000 0.479 135 G N 1.274 109.973 108.800 -0.169 0.000 2.647 135 G HA2 0.296 4.258 3.960 0.002 0.000 0.234 135 G HA3 0.296 4.258 3.960 0.002 0.000 0.234 135 G C 0.611 175.419 174.900 -0.153 0.000 1.252 135 G CA -0.461 44.543 45.100 -0.159 0.000 0.846 135 G HN 0.432 nan 8.290 nan 0.000 0.589 136 L N 0.577 121.697 121.223 -0.171 0.000 2.418 136 L HA 0.116 4.458 4.340 0.002 0.000 0.218 136 L C 1.878 178.572 176.870 -0.293 0.000 1.125 136 L CA 0.351 55.059 54.840 -0.220 0.000 0.835 136 L CB -0.175 41.727 42.059 -0.261 0.000 0.953 136 L HN 0.407 nan 8.230 nan 0.000 0.454 137 L N 0.737 121.742 121.223 -0.364 0.000 2.688 137 L HA 0.083 4.424 4.340 0.002 0.000 0.234 137 L C 0.898 177.531 176.870 -0.396 0.000 1.192 137 L CA -0.299 54.244 54.840 -0.495 0.000 0.984 137 L CB -0.515 41.021 42.059 -0.871 0.000 1.232 137 L HN 0.371 nan 8.230 nan 0.000 0.465 138 Q N 0.189 119.851 119.800 -0.229 0.000 2.349 138 Q HA 0.212 4.553 4.340 0.002 0.000 0.287 138 Q C 0.957 176.903 176.000 -0.090 0.000 1.044 138 Q CA 0.645 56.372 55.803 -0.127 0.000 0.918 138 Q CB 0.517 29.207 28.738 -0.080 0.000 1.242 138 Q HN 0.300 nan 8.270 nan 0.000 0.405 139 G N 1.738 110.519 108.800 -0.032 0.000 2.195 139 G HA2 -0.251 3.711 3.960 0.002 0.000 0.246 139 G HA3 -0.251 3.711 3.960 0.002 0.000 0.246 139 G C -0.193 174.736 174.900 0.049 0.000 0.984 139 G CA 0.165 45.270 45.100 0.008 0.000 0.633 139 G HN 0.555 nan 8.290 nan 0.000 0.525 140 K N 0.238 120.659 120.400 0.036 0.000 2.110 140 K HA 0.701 5.023 4.320 0.002 0.000 0.263 140 K C 0.214 177.016 176.600 0.338 0.000 0.975 140 K CA -0.622 55.763 56.287 0.162 0.000 0.895 140 K CB 1.491 34.040 32.500 0.082 0.000 1.060 140 K HN 0.186 nan 8.250 nan 0.000 0.448 141 L N 1.667 123.098 121.223 0.346 0.000 2.343 141 L HA 0.620 4.961 4.340 0.002 0.000 0.275 141 L C -0.142 176.887 176.870 0.265 0.000 1.056 141 L CA -0.714 54.292 54.840 0.278 0.000 0.804 141 L CB 1.635 43.786 42.059 0.153 0.000 1.203 141 L HN 0.688 nan 8.230 nan 0.000 0.440 142 A N 3.482 126.379 122.820 0.129 0.000 2.454 142 A HA 0.883 5.204 4.320 0.002 0.000 0.302 142 A C -1.393 176.206 177.584 0.024 0.000 1.079 142 A CA -0.507 51.512 52.037 -0.030 0.000 0.731 142 A CB 1.970 20.756 19.000 -0.357 0.000 1.299 142 A HN 0.678 nan 8.150 nan 0.000 0.413 143 L N 1.955 123.223 121.223 0.075 0.000 2.505 143 L HA 0.528 4.870 4.340 0.002 0.000 0.266 143 L C -1.686 175.284 176.870 0.168 0.000 0.954 143 L CA -0.634 54.260 54.840 0.089 0.000 0.852 143 L CB 1.565 43.674 42.059 0.083 0.000 1.282 143 L HN 0.730 nan 8.230 nan 0.000 0.403 144 L N 3.441 124.738 121.223 0.122 0.000 2.292 144 L HA 0.425 4.767 4.340 0.002 0.000 0.284 144 L C 0.208 177.017 176.870 -0.102 0.000 1.065 144 L CA -0.147 54.767 54.840 0.124 0.000 0.806 144 L CB 1.579 43.725 42.059 0.146 0.000 1.175 144 L HN 0.551 nan 8.230 nan 0.000 0.431 145 S N 3.362 118.915 115.700 -0.245 0.000 2.594 145 S HA 0.635 5.106 4.470 0.002 0.000 0.322 145 S C -0.660 173.536 174.600 -0.673 0.000 1.085 145 S CA -0.560 57.315 58.200 -0.543 0.000 1.116 145 S CB 0.759 63.497 63.200 -0.771 0.000 0.979 145 S HN 0.305 nan 8.310 nan 0.000 0.465 146 V N 4.366 123.873 119.914 -0.680 0.000 2.628 146 V HA 0.704 4.826 4.120 0.002 0.000 0.306 146 V C 0.394 176.162 176.094 -0.543 0.000 1.045 146 V CA -0.837 60.977 62.300 -0.810 0.000 0.905 146 V CB 1.943 33.375 31.823 -0.653 0.000 0.997 146 V HN 0.921 nan 8.190 nan 0.000 0.436 147 T N -0.164 114.141 114.554 -0.416 0.000 2.885 147 T HA 0.815 5.167 4.350 0.002 0.000 0.285 147 T C -0.230 174.344 174.700 -0.211 0.000 1.019 147 T CA -0.438 61.517 62.100 -0.242 0.000 1.010 147 T CB 1.863 70.706 68.868 -0.043 0.000 1.022 147 T HN 0.952 nan 8.240 nan 0.000 0.466 148 T N -1.468 112.985 114.554 -0.168 0.000 2.916 148 T HA 0.672 5.023 4.350 0.002 0.000 0.292 148 T C 1.256 175.970 174.700 0.023 0.000 1.055 148 T CA -0.339 61.713 62.100 -0.081 0.000 1.009 148 T CB 1.492 70.305 68.868 -0.092 0.000 1.118 148 T HN 0.781 nan 8.240 nan 0.000 0.497 149 G N 0.218 109.059 108.800 0.070 0.000 2.426 149 G HA2 0.385 4.347 3.960 0.002 0.000 0.214 149 G HA3 0.385 4.347 3.960 0.002 0.000 0.214 149 G C 0.805 175.782 174.900 0.129 0.000 1.156 149 G CA 0.046 45.186 45.100 0.066 0.000 0.802 149 G HN 1.119 nan 8.290 nan 0.000 0.534 150 G N 0.555 109.514 108.800 0.266 0.000 2.483 150 G HA2 0.415 4.376 3.960 0.002 0.000 0.248 150 G HA3 0.415 4.376 3.960 0.002 0.000 0.248 150 G C 0.514 175.644 174.900 0.382 0.000 1.248 150 G CA 0.487 45.781 45.100 0.324 0.000 0.838 150 G HN 0.426 nan 8.290 nan 0.000 0.566 151 T N -0.949 113.717 114.554 0.185 0.000 2.816 151 T HA 0.478 4.830 4.350 0.002 0.000 0.282 151 T C 1.778 176.428 174.700 -0.083 0.000 0.993 151 T CA 0.235 62.384 62.100 0.082 0.000 0.994 151 T CB 1.410 70.270 68.868 -0.013 0.000 1.025 151 T HN 0.808 nan 8.240 nan 0.000 0.529 152 A N 0.515 123.036 122.820 -0.497 0.000 1.902 152 A HA 0.089 4.411 4.320 0.002 0.000 0.217 152 A C 2.644 179.969 177.584 -0.431 0.000 1.181 152 A CA 2.071 53.495 52.037 -1.022 0.000 0.623 152 A CB -1.868 16.542 19.000 -0.983 0.000 0.818 152 A HN 1.172 nan 8.150 nan 0.000 0.443 153 E N -0.265 119.785 120.200 -0.251 0.000 2.118 153 E HA -0.217 4.134 4.350 0.002 0.000 0.195 153 E C 1.888 178.410 176.600 -0.131 0.000 0.992 153 E CA 1.795 58.102 56.400 -0.157 0.000 0.804 153 E CB -0.875 28.759 29.700 -0.109 0.000 0.741 153 E HN 0.768 nan 8.360 nan 0.000 0.458 154 M N -1.152 118.369 119.600 -0.130 0.000 2.296 154 M HA 0.042 4.523 4.480 0.002 0.000 0.265 154 M C 0.697 176.832 176.300 -0.275 0.000 1.064 154 M CA 0.842 56.032 55.300 -0.185 0.000 1.109 154 M CB 0.143 32.615 32.600 -0.213 0.000 1.396 154 M HN 0.367 nan 8.290 nan 0.000 0.430 155 Y N 1.169 121.402 120.300 -0.111 0.000 2.933 155 Y HA 0.157 4.708 4.550 0.001 0.000 0.380 155 Y C 0.945 176.734 175.900 -0.185 0.000 1.056 155 Y CA -0.499 57.543 58.100 -0.097 0.000 1.704 155 Y CB -0.599 37.865 38.460 0.007 0.000 1.558 155 Y HN 0.086 nan 8.280 nan 0.000 0.501 156 T N -5.063 109.443 114.554 -0.081 0.000 2.940 156 T HA 0.508 4.859 4.350 0.002 0.000 0.288 156 T C 1.416 176.052 174.700 -0.106 0.000 1.045 156 T CA -0.296 61.733 62.100 -0.118 0.000 1.018 156 T CB 1.501 70.305 68.868 -0.107 0.000 1.151 156 T HN 0.159 nan 8.240 nan 0.000 0.529 157 K N 0.322 120.660 120.400 -0.103 0.000 2.020 157 K HA -0.108 4.214 4.320 0.002 0.000 0.212 157 K C 2.192 178.816 176.600 0.040 0.000 1.050 157 K CA 2.520 58.798 56.287 -0.015 0.000 0.929 157 K CB -2.032 30.473 32.500 0.008 0.000 0.714 157 K HN 1.031 nan 8.250 nan 0.000 0.443 158 T N -2.598 111.959 114.554 0.005 0.000 3.163 158 T HA 0.397 4.748 4.350 0.002 0.000 0.252 158 T C 1.026 175.724 174.700 -0.003 0.000 1.056 158 T CA 0.145 62.252 62.100 0.012 0.000 0.947 158 T CB -0.045 68.823 68.868 0.000 0.000 1.016 158 T HN 0.544 nan 8.240 nan 0.000 0.554 159 G N 0.357 109.146 108.800 -0.019 0.000 2.572 159 G HA2 0.398 4.359 3.960 0.002 0.000 0.261 159 G HA3 0.398 4.359 3.960 0.002 0.000 0.261 159 G C 1.025 175.915 174.900 -0.015 0.000 1.197 159 G CA -0.406 44.670 45.100 -0.040 0.000 0.870 159 G HN 0.100 nan 8.290 nan 0.000 0.548 160 V N 0.725 120.619 119.914 -0.033 0.000 2.332 160 V HA -0.180 3.941 4.120 0.002 0.000 0.248 160 V C 2.278 178.394 176.094 0.038 0.000 1.055 160 V CA 2.208 64.506 62.300 -0.003 0.000 1.038 160 V CB -0.328 31.484 31.823 -0.017 0.000 0.651 160 V HN 0.661 nan 8.190 nan 0.000 0.450 161 N N -0.073 118.608 118.700 -0.032 0.000 2.463 161 N HA 0.164 4.905 4.740 0.002 0.000 0.181 161 N C 0.923 176.575 175.510 0.237 0.000 1.078 161 N CA 0.974 54.072 53.050 0.080 0.000 0.902 161 N CB 0.191 38.384 38.487 -0.491 0.000 0.970 161 N HN 0.653 nan 8.380 nan 0.000 0.451 162 G N 1.105 109.988 108.800 0.138 0.000 2.829 162 G HA2 -0.266 3.695 3.960 0.002 0.000 0.628 162 G HA3 -0.266 3.695 3.960 0.002 0.000 0.628 162 G C -0.834 174.006 174.900 -0.099 0.000 1.412 162 G CA -0.377 44.831 45.100 0.180 0.000 0.864 162 G HN 0.343 nan 8.290 nan 0.000 0.544 163 D N -0.497 119.477 120.400 -0.709 0.000 2.443 163 D HA 0.423 5.064 4.640 0.002 0.000 0.239 163 D C 2.044 178.005 176.300 -0.565 0.000 1.136 163 D CA 1.052 54.597 54.000 -0.759 0.000 0.879 163 D CB 0.736 40.908 40.800 -1.048 0.000 1.195 163 D HN 0.917 nan 8.370 nan 0.000 0.443 164 S N 3.419 118.932 115.700 -0.311 0.000 2.419 164 S HA -0.212 4.259 4.470 0.002 0.000 0.233 164 S C 1.746 175.755 174.600 -0.984 0.000 1.016 164 S CA 0.645 58.496 58.200 -0.582 0.000 0.974 164 S CB -0.146 62.852 63.200 -0.337 0.000 0.786 164 S HN 0.531 nan 8.310 nan 0.000 0.492 165 R N -0.360 119.781 120.500 -0.597 0.000 2.152 165 R HA -0.013 4.328 4.340 0.002 0.000 0.232 165 R C 1.876 178.132 176.300 -0.073 0.000 1.117 165 R CA 1.338 57.196 56.100 -0.403 0.000 0.981 165 R CB -0.436 29.522 30.300 -0.569 0.000 0.870 165 R HN 0.462 nan 8.270 nan 0.000 0.451 166 Y N 0.348 120.595 120.300 -0.089 0.000 2.165 166 Y HA -0.238 4.313 4.550 0.001 0.000 0.286 166 Y C 2.039 178.162 175.900 0.372 0.000 1.155 166 Y CA 0.744 59.004 58.100 0.266 0.000 1.164 166 Y CB -1.024 37.652 38.460 0.360 0.000 0.978 166 Y HN 0.127 nan 8.280 nan 0.000 0.513 167 F N -1.570 118.672 119.950 0.486 0.000 2.661 167 F HA 0.133 4.663 4.527 0.004 0.000 0.298 167 F C 1.465 177.495 175.800 0.383 0.000 1.137 167 F CA 0.330 58.587 58.000 0.429 0.000 1.454 167 F CB -1.440 37.737 39.000 0.296 0.000 1.103 167 F HN -0.080 nan 8.300 nan 0.000 0.577 168 L N -0.419 120.985 121.223 0.301 0.000 2.395 168 L HA -0.083 4.258 4.340 0.002 0.000 0.218 168 L C 2.501 179.663 176.870 0.487 0.000 1.130 168 L CA 0.370 55.461 54.840 0.419 0.000 0.826 168 L CB -0.707 41.540 42.059 0.314 0.000 0.941 168 L HN 0.511 nan 8.230 nan 0.000 0.451 169 W N 3.012 124.462 121.300 0.251 0.000 2.317 169 W HA -0.186 4.475 4.660 0.001 0.000 0.318 169 W C -0.883 175.721 176.519 0.141 0.000 1.227 169 W CA 1.681 59.016 57.345 -0.017 0.000 1.269 169 W CB -1.283 28.233 29.460 0.094 0.000 1.155 169 W HN 0.111 nan 8.180 nan 0.000 0.484 170 P HA -0.159 nan 4.420 nan 0.000 0.218 170 P C 1.779 179.067 177.300 -0.020 0.000 1.149 170 P CA 1.998 65.119 63.100 0.035 0.000 0.817 170 P CB -0.315 31.485 31.700 0.166 0.000 0.785 171 L N -1.221 120.040 121.223 0.062 0.000 2.049 171 L HA -0.097 4.244 4.340 0.002 0.000 0.203 171 L C 2.675 179.544 176.870 -0.001 0.000 1.074 171 L CA 1.405 56.244 54.840 -0.002 0.000 0.749 171 L CB -1.194 40.884 42.059 0.033 0.000 0.907 171 L HN -0.098 nan 8.230 nan 0.000 0.439 172 Q N -0.947 118.910 119.800 0.095 0.000 2.046 172 Q HA -0.224 4.117 4.340 0.002 0.000 0.200 172 Q C 2.127 178.198 176.000 0.118 0.000 0.975 172 Q CA 1.930 57.811 55.803 0.131 0.000 0.836 172 Q CB -0.119 28.789 28.738 0.284 0.000 0.896 172 Q HN 0.519 nan 8.270 nan 0.000 0.428 173 H N -0.644 118.334 119.070 -0.153 0.000 2.337 173 H HA 0.093 4.650 4.556 0.002 0.000 0.311 173 H C 1.991 177.243 175.328 -0.127 0.000 1.054 173 H CA 1.427 57.338 56.048 -0.229 0.000 1.385 173 H CB -0.298 28.869 29.762 -0.992 0.000 1.437 173 H HN 0.224 nan 8.280 nan 0.000 0.553 174 G N -1.265 107.348 108.800 -0.312 0.000 2.448 174 G HA2 -0.188 3.774 3.960 0.002 0.000 0.219 174 G HA3 -0.188 3.774 3.960 0.002 0.000 0.219 174 G C 1.213 175.970 174.900 -0.239 0.000 1.127 174 G CA 1.472 46.409 45.100 -0.272 0.000 0.766 174 G HN 0.497 nan 8.290 nan 0.000 0.552 175 T N 0.019 114.498 114.554 -0.125 0.000 3.205 175 T HA 0.201 4.552 4.350 0.002 0.000 0.238 175 T C 2.365 177.128 174.700 0.107 0.000 0.974 175 T CA 0.018 62.084 62.100 -0.058 0.000 1.246 175 T CB -0.178 68.642 68.868 -0.080 0.000 1.007 175 T HN 0.062 nan 8.240 nan 0.000 0.414 176 L N 0.605 121.891 121.223 0.105 0.000 2.005 176 L HA -0.028 4.313 4.340 0.002 0.000 0.207 176 L C 2.653 179.774 176.870 0.418 0.000 1.072 176 L CA 1.645 56.630 54.840 0.242 0.000 0.744 176 L CB -0.718 41.355 42.059 0.024 0.000 0.895 176 L HN 0.453 nan 8.230 nan 0.000 0.433 177 H N -0.472 118.703 119.070 0.174 0.000 2.353 177 H HA -0.258 4.299 4.556 0.002 0.000 0.300 177 H C 2.307 177.730 175.328 0.157 0.000 1.090 177 H CA 1.659 57.819 56.048 0.187 0.000 1.327 177 H CB 0.065 29.923 29.762 0.161 0.000 1.383 177 H HN 0.237 nan 8.280 nan 0.000 0.508 178 F N 1.094 120.943 119.950 -0.168 0.000 2.120 178 F HA -0.281 4.248 4.527 0.003 0.000 0.300 178 F C 2.262 177.908 175.800 -0.257 0.000 1.095 178 F CA 1.618 59.237 58.000 -0.634 0.000 1.249 178 F CB -0.509 38.056 39.000 -0.724 0.000 0.995 178 F HN 0.225 nan 8.300 nan 0.000 0.480 179 C N 0.722 120.106 119.300 0.140 0.000 2.576 179 C HA 0.349 4.810 4.460 0.002 0.000 0.267 179 C C 1.923 176.881 174.990 -0.053 0.000 1.364 179 C CA 0.776 59.864 59.018 0.117 0.000 1.723 179 C CB -1.296 26.623 27.740 0.297 0.000 1.778 179 C HN 0.910 nan 8.230 nan 0.000 0.572 180 G N -0.255 108.555 108.800 0.017 0.000 2.175 180 G HA2 -0.236 3.725 3.960 0.002 0.000 0.244 180 G HA3 -0.236 3.725 3.960 0.002 0.000 0.244 180 G C -0.008 174.909 174.900 0.028 0.000 0.982 180 G CA -0.442 44.654 45.100 -0.006 0.000 0.641 180 G HN 0.418 nan 8.290 nan 0.000 0.527 181 F N 1.512 121.533 119.950 0.119 0.000 2.506 181 F HA 0.443 4.972 4.527 0.002 0.000 0.351 181 F C 1.322 177.168 175.800 0.077 0.000 1.136 181 F CA 0.227 58.292 58.000 0.107 0.000 1.298 181 F CB 0.684 39.766 39.000 0.135 0.000 1.145 181 F HN -0.099 nan 8.300 nan 0.000 0.593 182 K N 2.108 122.665 120.400 0.261 0.000 2.258 182 K HA 0.436 4.758 4.320 0.002 0.000 0.284 182 K C -1.043 175.625 176.600 0.112 0.000 1.051 182 K CA -0.564 55.795 56.287 0.120 0.000 0.923 182 K CB 1.283 33.832 32.500 0.082 0.000 1.046 182 K HN 0.278 nan 8.250 nan 0.000 0.474 183 V N 5.424 125.343 119.914 0.009 0.000 2.383 183 V HA 0.236 4.357 4.120 0.002 0.000 0.275 183 V C 0.233 176.277 176.094 -0.084 0.000 1.036 183 V CA -0.799 61.484 62.300 -0.029 0.000 0.889 183 V CB 0.781 32.562 31.823 -0.071 0.000 0.985 183 V HN 0.611 nan 8.190 nan 0.000 0.459 184 L N 3.565 124.759 121.223 -0.048 0.000 2.421 184 L HA 0.589 4.930 4.340 0.002 0.000 0.263 184 L C 1.040 177.870 176.870 -0.066 0.000 1.122 184 L CA -0.471 54.335 54.840 -0.056 0.000 0.804 184 L CB 0.845 42.885 42.059 -0.033 0.000 1.150 184 L HN 0.758 nan 8.230 nan 0.000 0.457 185 A N 3.425 126.216 122.820 -0.048 0.000 2.567 185 A HA 0.223 4.544 4.320 0.002 0.000 0.240 185 A C -2.125 175.481 177.584 0.037 0.000 1.053 185 A CA -0.694 51.351 52.037 0.015 0.000 0.755 185 A CB -0.867 18.180 19.000 0.079 0.000 0.978 185 A HN 0.425 nan 8.150 nan 0.000 0.507 186 P HA 0.212 nan 4.420 nan 0.000 0.274 186 P C -0.727 176.543 177.300 -0.050 0.000 1.231 186 P CA -0.239 62.861 63.100 0.001 0.000 0.790 186 P CB 0.605 32.312 31.700 0.012 0.000 0.951 187 Q N 1.573 121.281 119.800 -0.152 0.000 2.340 187 Q HA 0.459 4.801 4.340 0.002 0.000 0.259 187 Q C -1.029 174.757 176.000 -0.357 0.000 0.964 187 Q CA -0.081 55.582 55.803 -0.232 0.000 0.900 187 Q CB -0.096 28.381 28.738 -0.434 0.000 1.228 187 Q HN 0.330 nan 8.270 nan 0.000 0.449 188 I N 2.683 123.035 120.570 -0.363 0.000 2.362 188 I HA 0.349 4.521 4.170 0.002 0.000 0.289 188 I C -0.487 175.252 176.117 -0.630 0.000 0.994 188 I CA -0.729 60.207 61.300 -0.608 0.000 1.158 188 I CB 2.048 39.529 38.000 -0.866 0.000 1.315 188 I HN 0.479 nan 8.210 nan 0.000 0.451 189 S N 6.386 121.775 115.700 -0.518 0.000 2.434 189 S HA 0.463 4.935 4.470 0.002 0.000 0.318 189 S C -0.390 174.017 174.600 -0.321 0.000 1.062 189 S CA -0.510 57.524 58.200 -0.276 0.000 1.116 189 S CB -0.071 63.123 63.200 -0.011 0.000 0.977 189 S HN 0.243 nan 8.310 nan 0.000 0.480 190 F N 2.086 121.980 119.950 -0.092 0.000 2.467 190 F HA 0.399 4.927 4.527 0.001 0.000 0.362 190 F C 1.227 176.967 175.800 -0.101 0.000 1.090 190 F CA -0.381 57.567 58.000 -0.086 0.000 1.202 190 F CB 0.216 39.189 39.000 -0.046 0.000 1.113 190 F HN 0.780 nan 8.300 nan 0.000 0.541 191 A N 4.124 126.999 122.820 0.092 0.000 2.610 191 A HA -0.195 4.126 4.320 0.002 0.000 0.299 191 A C -1.515 176.005 177.584 -0.107 0.000 1.487 191 A CA 0.371 52.418 52.037 0.016 0.000 0.743 191 A CB -1.694 17.346 19.000 0.065 0.000 1.070 191 A HN 0.586 nan 8.150 nan 0.000 0.439 192 P HA -0.157 nan 4.420 nan 0.000 0.220 192 P C 1.090 178.201 177.300 -0.315 0.000 1.148 192 P CA 1.546 64.349 63.100 -0.496 0.000 0.803 192 P CB 0.044 31.107 31.700 -1.062 0.000 0.782 193 E N -0.507 119.585 120.200 -0.179 0.000 2.204 193 E HA -0.055 4.296 4.350 0.002 0.000 0.194 193 E C 2.133 178.687 176.600 -0.076 0.000 0.989 193 E CA 0.605 56.946 56.400 -0.099 0.000 0.824 193 E CB -0.306 29.365 29.700 -0.049 0.000 0.756 193 E HN 0.303 nan 8.360 nan 0.000 0.477 194 I N 1.005 121.531 120.570 -0.073 0.000 2.584 194 I HA -0.027 4.144 4.170 0.002 0.000 0.255 194 I C 1.268 177.352 176.117 -0.055 0.000 1.145 194 I CA -0.258 61.013 61.300 -0.049 0.000 1.462 194 I CB -0.036 37.947 38.000 -0.029 0.000 1.102 194 I HN -0.018 nan 8.210 nan 0.000 0.433 195 A N 1.049 123.818 122.820 -0.084 0.000 2.448 195 A HA 0.198 4.519 4.320 0.002 0.000 0.239 195 A C 0.832 178.380 177.584 -0.059 0.000 1.080 195 A CA 0.088 52.080 52.037 -0.076 0.000 0.779 195 A CB 0.051 18.980 19.000 -0.117 0.000 1.026 195 A HN 0.420 nan 8.150 nan 0.000 0.499 196 S N 0.261 115.939 115.700 -0.037 0.000 2.617 196 S HA 0.454 4.925 4.470 0.002 0.000 0.259 196 S C 1.368 175.958 174.600 -0.017 0.000 1.301 196 S CA 0.390 58.577 58.200 -0.022 0.000 0.984 196 S CB 0.481 63.675 63.200 -0.011 0.000 0.954 196 S HN 1.242 nan 8.310 nan 0.000 0.572 197 E N 0.142 120.340 120.200 -0.003 0.000 2.072 197 E HA -0.083 4.269 4.350 0.002 0.000 0.191 197 E C 2.026 178.639 176.600 0.023 0.000 0.985 197 E CA 1.586 57.993 56.400 0.012 0.000 0.801 197 E CB -1.457 28.251 29.700 0.014 0.000 0.750 197 E HN 0.716 nan 8.360 nan 0.000 0.452 198 E N -0.401 119.809 120.200 0.017 0.000 2.150 198 E HA -0.106 4.245 4.350 0.002 0.000 0.193 198 E C 2.234 178.851 176.600 0.028 0.000 0.985 198 E CA 1.049 57.462 56.400 0.022 0.000 0.814 198 E CB -0.122 29.587 29.700 0.016 0.000 0.752 198 E HN 0.727 nan 8.360 nan 0.000 0.466 199 E N -0.367 119.843 120.200 0.016 0.000 2.107 199 E HA -0.079 4.273 4.350 0.002 0.000 0.191 199 E C 2.236 178.852 176.600 0.027 0.000 0.982 199 E CA 1.057 57.466 56.400 0.015 0.000 0.809 199 E CB -0.213 29.484 29.700 -0.005 0.000 0.756 199 E HN 0.444 nan 8.360 nan 0.000 0.459 200 R N 0.063 120.572 120.500 0.015 0.000 2.073 200 R HA -0.053 4.288 4.340 0.002 0.000 0.234 200 R C 2.767 179.192 176.300 0.207 0.000 1.134 200 R CA 1.728 57.871 56.100 0.071 0.000 0.952 200 R CB -0.265 30.054 30.300 0.032 0.000 0.850 200 R HN 0.199 nan 8.270 nan 0.000 0.433 201 K N -0.299 120.177 120.400 0.128 0.000 2.063 201 K HA -0.117 4.205 4.320 0.002 0.000 0.208 201 K C 2.171 178.831 176.600 0.100 0.000 1.048 201 K CA 1.400 57.752 56.287 0.107 0.000 0.928 201 K CB -0.319 32.220 32.500 0.066 0.000 0.713 201 K HN 0.307 nan 8.250 nan 0.000 0.442 202 G N 1.171 110.022 108.800 0.086 0.000 2.440 202 G HA2 -0.262 3.699 3.960 0.002 0.000 0.218 202 G HA3 -0.262 3.699 3.960 0.002 0.000 0.218 202 G C 1.468 176.432 174.900 0.106 0.000 1.154 202 G CA 0.820 45.966 45.100 0.077 0.000 0.767 202 G HN 0.152 nan 8.290 nan 0.000 0.552 203 M N -0.105 119.584 119.600 0.148 0.000 2.200 203 M HA -0.011 4.470 4.480 0.002 0.000 0.265 203 M C 2.679 179.105 176.300 0.210 0.000 1.066 203 M CA 0.697 56.114 55.300 0.195 0.000 1.127 203 M CB -0.190 32.569 32.600 0.265 0.000 1.379 203 M HN 0.114 nan 8.290 nan 0.000 0.420 204 V N 0.491 120.526 119.914 0.201 0.000 2.261 204 V HA -0.242 3.880 4.120 0.002 0.000 0.246 204 V C 2.638 178.805 176.094 0.121 0.000 1.047 204 V CA 2.095 64.460 62.300 0.108 0.000 1.015 204 V CB -1.173 30.675 31.823 0.042 0.000 0.642 204 V HN 0.508 nan 8.190 nan 0.000 0.446 205 A N -0.069 122.806 122.820 0.092 0.000 1.933 205 A HA -0.108 4.213 4.320 0.002 0.000 0.218 205 A C 2.393 180.021 177.584 0.073 0.000 1.175 205 A CA 2.009 54.083 52.037 0.061 0.000 0.628 205 A CB -0.742 18.285 19.000 0.045 0.000 0.814 205 A HN 0.585 nan 8.150 nan 0.000 0.444 206 A N -1.418 121.464 122.820 0.105 0.000 1.972 206 A HA -0.174 4.148 4.320 0.002 0.000 0.219 206 A C 2.089 179.779 177.584 0.177 0.000 1.169 206 A CA 1.252 53.356 52.037 0.113 0.000 0.635 206 A CB -0.809 18.257 19.000 0.111 0.000 0.810 206 A HN 0.880 nan 8.150 nan 0.000 0.446 207 W N 0.140 121.417 121.300 -0.038 0.000 2.407 207 W HA -0.124 4.538 4.660 0.003 0.000 0.305 207 W C 2.472 178.948 176.519 -0.071 0.000 1.196 207 W CA 1.260 58.566 57.345 -0.066 0.000 1.311 207 W CB -0.169 29.235 29.460 -0.094 0.000 1.135 207 W HN 0.392 nan 8.180 nan 0.000 0.514 208 S N 0.592 116.246 115.700 -0.077 0.000 2.365 208 S HA -0.306 4.165 4.470 0.002 0.000 0.225 208 S C 2.003 176.489 174.600 -0.191 0.000 1.039 208 S CA 2.148 60.216 58.200 -0.220 0.000 1.033 208 S CB -0.817 62.324 63.200 -0.099 0.000 0.887 208 S HN 0.400 nan 8.310 nan 0.000 0.447 209 Q N 0.385 120.134 119.800 -0.085 0.000 2.050 209 Q HA -0.066 4.275 4.340 0.002 0.000 0.202 209 Q C 2.433 178.382 176.000 -0.086 0.000 0.980 209 Q CA 1.999 57.765 55.803 -0.063 0.000 0.840 209 Q CB -0.572 28.157 28.738 -0.014 0.000 0.898 209 Q HN 0.777 nan 8.270 nan 0.000 0.424 210 R N -0.387 120.067 120.500 -0.075 0.000 2.096 210 R HA -0.039 4.303 4.340 0.002 0.000 0.235 210 R C 2.380 178.548 176.300 -0.220 0.000 1.127 210 R CA 1.625 57.672 56.100 -0.088 0.000 0.968 210 R CB -0.394 29.917 30.300 0.018 0.000 0.861 210 R HN 0.430 nan 8.270 nan 0.000 0.440 211 L N 0.648 121.633 121.223 -0.396 0.000 2.191 211 L HA -0.179 4.162 4.340 0.002 0.000 0.212 211 L C 2.440 179.131 176.870 -0.298 0.000 1.103 211 L CA 1.341 55.885 54.840 -0.493 0.000 0.769 211 L CB -0.350 41.288 42.059 -0.701 0.000 0.908 211 L HN 0.368 nan 8.230 nan 0.000 0.438 212 Q N -0.657 119.024 119.800 -0.199 0.000 2.297 212 Q HA -0.167 4.175 4.340 0.002 0.000 0.208 212 Q C 1.402 177.365 176.000 -0.062 0.000 0.981 212 Q CA 1.869 57.611 55.803 -0.101 0.000 0.876 212 Q CB -0.039 28.657 28.738 -0.071 0.000 0.921 212 Q HN 0.592 nan 8.270 nan 0.000 0.446 213 T N -3.280 111.214 114.554 -0.101 0.000 3.200 213 T HA 0.193 4.545 4.350 0.002 0.000 0.284 213 T C 1.222 175.855 174.700 -0.113 0.000 1.009 213 T CA -0.263 61.802 62.100 -0.058 0.000 0.907 213 T CB -0.150 68.700 68.868 -0.029 0.000 1.120 213 T HN 0.166 nan 8.240 nan 0.000 0.534 214 I N -2.189 118.217 120.570 -0.274 0.000 2.567 214 I HA 0.159 4.330 4.170 0.002 0.000 0.257 214 I C 1.732 177.631 176.117 -0.364 0.000 1.184 214 I CA 0.569 61.640 61.300 -0.381 0.000 1.451 214 I CB -1.043 36.590 38.000 -0.611 0.000 1.089 214 I HN 0.250 nan 8.210 nan 0.000 0.441 215 W N 1.689 122.972 121.300 -0.028 0.000 2.800 215 W HA 0.096 4.758 4.660 0.002 0.000 0.249 215 W C 2.075 178.589 176.519 -0.008 0.000 1.294 215 W CA 0.108 57.444 57.345 -0.015 0.000 1.402 215 W CB -0.190 29.258 29.460 -0.019 0.000 1.126 215 W HN -0.007 nan 8.180 nan 0.000 0.652 216 K N 0.480 120.958 120.400 0.130 0.000 2.379 216 K HA 0.047 4.369 4.320 0.002 0.000 0.194 216 K C 0.279 176.905 176.600 0.043 0.000 1.031 216 K CA 0.338 56.675 56.287 0.083 0.000 1.037 216 K CB 0.099 32.634 32.500 0.059 0.000 0.824 216 K HN 0.199 nan 8.250 nan 0.000 0.516 217 E N 1.989 122.197 120.200 0.012 0.000 2.383 217 E HA 0.025 4.376 4.350 0.002 0.000 0.264 217 E C -0.193 176.414 176.600 0.011 0.000 1.050 217 E CA 0.164 56.563 56.400 -0.003 0.000 0.896 217 E CB 0.750 30.427 29.700 -0.037 0.000 0.982 217 E HN 0.085 nan 8.360 nan 0.000 0.424 218 E N 2.469 122.674 120.200 0.007 0.000 2.248 218 E HA 0.314 4.666 4.350 0.002 0.000 0.272 218 E C -2.199 174.390 176.600 -0.018 0.000 1.008 218 E CA -2.084 54.319 56.400 0.005 0.000 0.856 218 E CB 0.435 30.140 29.700 0.007 0.000 1.120 218 E HN 0.264 nan 8.360 nan 0.000 0.397 219 P HA 0.099 nan 4.420 nan 0.000 0.272 219 P C 0.160 177.388 177.300 -0.120 0.000 1.230 219 P CA -0.233 62.825 63.100 -0.069 0.000 0.788 219 P CB 0.281 31.945 31.700 -0.059 0.000 0.949 220 I N -1.016 119.419 120.570 -0.226 0.000 2.882 220 I HA 0.369 4.540 4.170 0.002 0.000 0.286 220 I C -2.058 173.847 176.117 -0.355 0.000 1.139 220 I CA -2.323 58.747 61.300 -0.383 0.000 1.379 220 I CB -0.068 37.413 38.000 -0.865 0.000 1.410 220 I HN 0.143 nan 8.210 nan 0.000 0.594 221 P HA 0.100 nan 4.420 nan 0.000 0.279 221 P C -0.556 176.611 177.300 -0.220 0.000 1.318 221 P CA -0.292 62.709 63.100 -0.165 0.000 0.819 221 P CB 0.544 32.248 31.700 0.007 0.000 0.927 222 C N 5.476 124.664 119.300 -0.188 0.000 2.518 222 C HA 0.324 4.785 4.460 0.002 0.000 0.456 222 C C 0.850 176.022 174.990 0.303 0.000 1.016 222 C CA 0.218 59.227 59.018 -0.016 0.000 1.210 222 C CB -2.278 25.397 27.740 -0.107 0.000 1.542 222 C HN 0.703 nan 8.230 nan 0.000 0.545 223 T N 0.529 115.331 114.554 0.413 0.000 2.916 223 T HA 0.632 4.983 4.350 0.002 0.000 0.292 223 T C 1.028 176.070 174.700 0.570 0.000 1.064 223 T CA -0.034 62.327 62.100 0.435 0.000 1.011 223 T CB 1.627 70.689 68.868 0.322 0.000 1.152 223 T HN 0.467 nan 8.240 nan 0.000 0.510 224 A N 0.359 123.396 122.820 0.361 0.000 1.940 224 A HA -0.155 4.166 4.320 0.002 0.000 0.219 224 A C 2.205 179.933 177.584 0.241 0.000 1.176 224 A CA 1.982 54.094 52.037 0.125 0.000 0.631 224 A CB -1.488 17.525 19.000 0.021 0.000 0.814 224 A HN 1.062 nan 8.150 nan 0.000 0.446 225 H N -2.595 116.592 119.070 0.195 0.000 2.357 225 H HA -0.198 4.359 4.556 0.002 0.000 0.301 225 H C 2.025 177.451 175.328 0.163 0.000 1.082 225 H CA 1.999 58.143 56.048 0.160 0.000 1.342 225 H CB -0.386 29.455 29.762 0.131 0.000 1.389 225 H HN 0.685 nan 8.280 nan 0.000 0.511 226 W N 1.610 122.959 121.300 0.082 0.000 2.335 226 W HA -0.219 4.442 4.660 0.001 0.000 0.311 226 W C 2.306 178.683 176.519 -0.236 0.000 1.213 226 W CA 2.378 59.683 57.345 -0.067 0.000 1.274 226 W CB -0.533 28.906 29.460 -0.035 0.000 1.148 226 W HN 0.352 nan 8.180 nan 0.000 0.498 227 H N -2.543 116.510 119.070 -0.027 0.000 2.436 227 H HA 0.007 4.564 4.556 0.002 0.000 0.294 227 H C 1.206 176.095 175.328 -0.731 0.000 1.048 227 H CA 2.133 57.886 56.048 -0.492 0.000 1.353 227 H CB -0.320 28.983 29.762 -0.766 0.000 1.414 227 H HN 0.122 nan 8.280 nan 0.000 0.536 228 F N -2.141 117.829 119.950 0.033 0.000 2.784 228 F HA 0.321 4.849 4.527 0.002 0.000 0.323 228 F C 1.591 177.334 175.800 -0.096 0.000 1.085 228 F CA 0.369 58.355 58.000 -0.024 0.000 1.196 228 F CB 0.278 39.172 39.000 -0.178 0.000 1.053 228 F HN 0.091 nan 8.300 nan 0.000 0.578 229 G N 1.920 110.636 108.800 -0.140 0.000 2.356 229 G HA2 -0.306 3.655 3.960 0.002 0.000 0.296 229 G HA3 -0.306 3.655 3.960 0.002 0.000 0.296 229 G C 0.063 174.932 174.900 -0.052 0.000 1.022 229 G CA 0.288 45.220 45.100 -0.279 0.000 0.961 229 G HN 0.393 nan 8.290 nan 0.000 0.510 230 Q N 0.000 119.829 119.800 0.048 0.000 2.315 230 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 230 Q CA 0.000 55.844 55.803 0.068 0.000 1.022 230 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481