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 1iai_1_H DATA FIRST_RESID 1 DATA SEQUENCE QIQLVQSGPE LKKPGETVKI ScKASGYTFT NYGMNWVKQA PGKGLKWMAW DATA SEQUENCE INTYTGEPTY ADDFKGRFAF SLETSASTAY LQINNLKNED TATYFcARDG DATA SEQUENCE YYENYYAMDY WGQGTSVTVS SAKTTAPSVY PLAPVCGDTT GSSVTLGcLV DATA SEQUENCE KGYFPEPVTL TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VTSSTTPSQS DATA SEQUENCE ITcNVAHPAS STKVDKKID VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.952 176.000 -0.080 0.000 1.003 1 Q CA 0.000 55.777 55.803 -0.044 0.000 1.022 1 Q CB 0.000 28.729 28.738 -0.016 0.000 1.108 2 I N 3.696 124.162 120.570 -0.174 0.000 2.396 2 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 2 I C -0.897 175.006 176.117 -0.357 0.000 1.056 2 I CA -0.057 61.065 61.300 -0.297 0.000 1.365 2 I CB 0.401 38.072 38.000 -0.549 0.000 1.407 2 I HN 0.280 nan 8.210 nan 0.000 0.509 3 Q N 6.745 126.428 119.800 -0.195 0.000 2.391 3 Q HA 0.555 4.895 4.340 -0.000 0.000 0.279 3 Q C -1.940 174.032 176.000 -0.046 0.000 1.028 3 Q CA -1.045 54.683 55.803 -0.124 0.000 0.836 3 Q CB 2.238 30.937 28.738 -0.064 0.000 1.414 3 Q HN 0.639 nan 8.270 nan 0.000 0.397 4 L N 1.960 123.178 121.223 -0.008 0.000 2.298 4 L HA 0.612 4.952 4.340 -0.000 0.000 0.284 4 L C -0.927 175.964 176.870 0.036 0.000 1.013 4 L CA -1.069 53.785 54.840 0.024 0.000 0.824 4 L CB 1.772 43.856 42.059 0.042 0.000 1.221 4 L HN 0.473 nan 8.230 nan 0.000 0.418 5 V N 3.345 123.268 119.914 0.014 0.000 2.435 5 V HA 0.414 4.534 4.120 -0.000 0.000 0.290 5 V C 0.039 176.143 176.094 0.017 0.000 1.030 5 V CA -0.683 61.628 62.300 0.018 0.000 0.881 5 V CB 1.541 33.364 31.823 -0.001 0.000 0.983 5 V HN 0.752 nan 8.190 nan 0.000 0.445 6 Q N 1.255 121.081 119.800 0.043 0.000 2.364 6 Q HA 0.523 4.863 4.340 -0.000 0.000 0.204 6 Q C 0.224 176.238 176.000 0.024 0.000 1.002 6 Q CA -0.657 55.177 55.803 0.052 0.000 1.012 6 Q CB 1.198 30.000 28.738 0.107 0.000 1.188 6 Q HN 0.707 nan 8.270 nan 0.000 0.522 7 S N -1.092 114.624 115.700 0.026 0.000 2.634 7 S HA 0.426 4.896 4.470 -0.000 0.000 0.261 7 S C 0.078 174.681 174.600 0.005 0.000 1.271 7 S CA -0.122 58.084 58.200 0.011 0.000 0.985 7 S CB 0.366 63.573 63.200 0.012 0.000 0.968 7 S HN 0.591 nan 8.310 nan 0.000 0.568 8 G N 1.093 109.889 108.800 -0.006 0.000 2.588 8 G HA2 0.523 4.483 3.960 -0.000 0.000 0.281 8 G HA3 0.523 4.483 3.960 -0.000 0.000 0.281 8 G C -2.795 172.091 174.900 -0.025 0.000 1.236 8 G CA -1.294 43.795 45.100 -0.018 0.000 0.969 8 G HN 0.557 nan 8.290 nan 0.000 0.504 9 P HA 0.220 nan 4.420 nan 0.000 0.272 9 P C -0.645 176.627 177.300 -0.047 0.000 1.230 9 P CA 0.046 63.119 63.100 -0.045 0.000 0.788 9 P CB 0.758 32.421 31.700 -0.063 0.000 0.949 10 E N 0.906 121.081 120.200 -0.042 0.000 2.314 10 E HA 0.459 4.809 4.350 -0.000 0.000 0.272 10 E C -1.278 175.297 176.600 -0.041 0.000 0.884 10 E CA -0.855 55.523 56.400 -0.036 0.000 0.753 10 E CB 2.470 32.156 29.700 -0.023 0.000 1.213 10 E HN 0.220 nan 8.360 nan 0.000 0.432 11 L N 1.964 123.165 121.223 -0.038 0.000 2.333 11 L HA 0.502 4.842 4.340 -0.000 0.000 0.280 11 L C -1.276 175.597 176.870 0.005 0.000 1.004 11 L CA -0.266 54.554 54.840 -0.033 0.000 0.820 11 L CB 0.821 42.852 42.059 -0.046 0.000 1.247 11 L HN 0.250 nan 8.230 nan 0.000 0.416 12 K N 4.484 124.898 120.400 0.022 0.000 2.498 12 K HA 0.425 4.745 4.320 -0.000 0.000 0.254 12 K C -1.248 175.379 176.600 0.045 0.000 0.933 12 K CA -0.810 55.493 56.287 0.027 0.000 0.806 12 K CB 2.335 34.843 32.500 0.013 0.000 1.301 12 K HN 0.566 nan 8.250 nan 0.000 0.432 13 K N 2.522 122.948 120.400 0.043 0.000 2.202 13 K HA 0.239 4.559 4.320 -0.000 0.000 0.264 13 K C -2.193 174.426 176.600 0.031 0.000 1.010 13 K CA -1.628 54.687 56.287 0.046 0.000 0.940 13 K CB 0.172 32.695 32.500 0.039 0.000 0.983 13 K HN 0.322 nan 8.250 nan 0.000 0.475 14 P HA -0.065 nan 4.420 nan 0.000 0.268 14 P C 0.566 177.868 177.300 0.004 0.000 1.204 14 P CA 0.628 63.739 63.100 0.019 0.000 0.768 14 P CB 0.836 32.549 31.700 0.022 0.000 0.842 15 G N 2.081 110.877 108.800 -0.007 0.000 2.313 15 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 15 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 15 G C 0.266 175.151 174.900 -0.023 0.000 1.023 15 G CA -0.266 44.823 45.100 -0.019 0.000 0.626 15 G HN 0.559 nan 8.290 nan 0.000 0.503 16 E N 0.387 120.578 120.200 -0.014 0.000 2.569 16 E HA 0.428 4.778 4.350 -0.000 0.000 0.258 16 E C -0.095 176.489 176.600 -0.027 0.000 1.390 16 E CA 0.829 57.219 56.400 -0.016 0.000 1.049 16 E CB 0.412 30.109 29.700 -0.005 0.000 1.009 16 E HN 0.160 nan 8.360 nan 0.000 0.580 17 T N -0.207 114.331 114.554 -0.027 0.000 2.907 17 T HA 0.497 4.847 4.350 -0.000 0.000 0.292 17 T C -1.521 173.161 174.700 -0.031 0.000 1.043 17 T CA -0.638 61.440 62.100 -0.036 0.000 1.003 17 T CB 1.483 70.329 68.868 -0.037 0.000 1.084 17 T HN 0.171 nan 8.240 nan 0.000 0.483 18 V N 3.391 123.281 119.914 -0.040 0.000 3.087 18 V HA 0.807 4.927 4.120 -0.000 0.000 0.306 18 V C -1.615 174.448 176.094 -0.052 0.000 1.187 18 V CA -0.806 61.468 62.300 -0.043 0.000 0.999 18 V CB 2.268 34.059 31.823 -0.054 0.000 1.049 18 V HN 0.919 nan 8.190 nan 0.000 0.431 19 K N 5.192 125.576 120.400 -0.027 0.000 2.545 19 K HA 0.692 5.011 4.320 -0.000 0.000 0.252 19 K C -1.772 174.857 176.600 0.048 0.000 0.948 19 K CA -0.545 55.752 56.287 0.017 0.000 0.827 19 K CB 1.396 33.924 32.500 0.047 0.000 1.128 19 K HN 0.626 nan 8.250 nan 0.000 0.429 20 I N 3.130 123.690 120.570 -0.018 0.000 2.378 20 I HA 0.278 4.448 4.170 -0.000 0.000 0.291 20 I C 0.131 176.264 176.117 0.027 0.000 0.992 20 I CA -0.557 60.724 61.300 -0.032 0.000 1.154 20 I CB 1.867 39.766 38.000 -0.168 0.000 1.315 20 I HN 0.539 nan 8.210 nan 0.000 0.448 21 S N 3.821 119.514 115.700 -0.011 0.000 2.672 21 S HA 0.642 5.112 4.470 -0.000 0.000 0.276 21 S C -0.322 174.271 174.600 -0.012 0.000 1.207 21 S CA -0.756 57.302 58.200 -0.236 0.000 1.002 21 S CB 1.777 64.729 63.200 -0.413 0.000 0.998 21 S HN 0.853 nan 8.310 nan 0.000 0.542 22 c N 2.277 120.836 118.600 -0.069 0.000 3.027 22 c HA 0.539 5.109 4.570 -0.000 0.000 0.350 22 c C -0.468 173.534 174.090 -0.146 0.000 1.042 22 c CA -0.661 55.653 56.329 -0.024 0.000 1.350 22 c CB -0.629 41.863 42.510 -0.031 0.000 1.809 22 c HN 1.059 nan 8.230 nan 0.000 0.513 23 K N 3.576 123.884 120.400 -0.153 0.000 2.144 23 K HA 0.738 5.058 4.320 -0.000 0.000 0.270 23 K C 0.348 176.871 176.600 -0.128 0.000 1.005 23 K CA 0.010 56.169 56.287 -0.214 0.000 0.932 23 K CB 1.360 33.753 32.500 -0.178 0.000 1.021 23 K HN 0.853 nan 8.250 nan 0.000 0.462 24 A N 1.640 124.354 122.820 -0.176 0.000 2.256 24 A HA 0.671 4.991 4.320 -0.000 0.000 0.318 24 A C -0.873 176.710 177.584 -0.002 0.000 1.103 24 A CA -0.294 51.768 52.037 0.043 0.000 0.860 24 A CB 0.935 20.014 19.000 0.132 0.000 1.182 24 A HN 0.824 nan 8.150 nan 0.000 0.501 25 S N -2.002 113.762 115.700 0.106 0.000 2.597 25 S HA 0.554 5.024 4.470 -0.000 0.000 0.274 25 S C 0.424 175.097 174.600 0.122 0.000 1.132 25 S CA 0.270 58.499 58.200 0.048 0.000 0.835 25 S CB 0.616 63.818 63.200 0.003 0.000 1.092 25 S HN 2.700 nan 8.310 nan 0.000 0.457 26 G N 0.225 109.067 108.800 0.070 0.000 2.257 26 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.267 26 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.267 26 G C -0.112 174.888 174.900 0.167 0.000 0.984 26 G CA 1.479 46.624 45.100 0.076 0.000 0.626 26 G HN 2.302 nan 8.290 nan 0.000 0.540 27 Y N -1.289 118.998 120.300 -0.021 0.000 2.670 27 Y HA 0.721 5.271 4.550 -0.000 0.000 0.334 27 Y C -0.295 175.676 175.900 0.118 0.000 1.185 27 Y CA -1.116 57.003 58.100 0.033 0.000 1.053 27 Y CB 0.434 38.855 38.460 -0.065 0.000 1.298 27 Y HN 0.169 nan 8.280 nan 0.000 0.459 28 T N 3.730 118.182 114.554 -0.169 0.000 2.723 28 T HA 0.120 4.470 4.350 -0.000 0.000 0.297 28 T C 0.459 175.004 174.700 -0.258 0.000 0.925 28 T CA -0.199 61.807 62.100 -0.157 0.000 1.030 28 T CB -0.076 68.811 68.868 0.032 0.000 0.905 28 T HN 0.622 nan 8.240 nan 0.000 0.502 29 F N 3.690 123.350 119.950 -0.483 0.000 2.323 29 F HA -0.161 4.365 4.527 -0.000 0.000 0.301 29 F C 2.075 177.851 175.800 -0.040 0.000 1.060 29 F CA 1.360 59.169 58.000 -0.318 0.000 1.398 29 F CB -0.398 38.479 39.000 -0.206 0.000 1.075 29 F HN 0.576 nan 8.300 nan 0.000 0.540 30 T N -2.920 111.596 114.554 -0.065 0.000 3.069 30 T HA 0.114 4.464 4.350 -0.000 0.000 0.252 30 T C 1.155 175.822 174.700 -0.055 0.000 1.053 30 T CA 0.090 62.143 62.100 -0.079 0.000 0.964 30 T CB -0.223 68.672 68.868 0.044 0.000 1.005 30 T HN 0.175 nan 8.240 nan 0.000 0.532 31 N N 0.716 119.372 118.700 -0.072 0.000 2.254 31 N HA 0.165 4.905 4.740 -0.000 0.000 0.190 31 N C -0.917 174.315 175.510 -0.463 0.000 1.107 31 N CA 0.121 52.971 53.050 -0.334 0.000 0.869 31 N CB 0.430 38.583 38.487 -0.557 0.000 0.983 31 N HN 0.481 nan 8.380 nan 0.000 0.487 32 Y N -0.582 119.746 120.300 0.046 0.000 2.553 32 Y HA 0.659 5.209 4.550 -0.000 0.000 0.347 32 Y C 0.919 176.805 175.900 -0.022 0.000 1.019 32 Y CA -1.753 56.407 58.100 0.100 0.000 1.032 32 Y CB 0.535 39.121 38.460 0.210 0.000 1.284 32 Y HN -0.194 nan 8.280 nan 0.000 0.466 33 G N 0.613 109.511 108.800 0.164 0.000 2.563 33 G HA2 0.519 4.479 3.960 -0.000 0.000 0.283 33 G HA3 0.519 4.479 3.960 -0.000 0.000 0.283 33 G C -1.190 173.589 174.900 -0.201 0.000 1.309 33 G CA -0.500 44.517 45.100 -0.138 0.000 1.022 33 G HN 0.524 nan 8.290 nan 0.000 0.501 34 M N -0.038 119.271 119.600 -0.485 0.000 2.371 34 M HA 0.352 4.832 4.480 -0.000 0.000 0.287 34 M C -1.431 174.659 176.300 -0.350 0.000 1.149 34 M CA -0.597 54.500 55.300 -0.339 0.000 0.929 34 M CB 2.008 34.457 32.600 -0.252 0.000 1.683 34 M HN 0.573 nan 8.290 nan 0.000 0.470 35 N N 2.515 121.048 118.700 -0.278 0.000 2.335 35 N HA 0.523 5.263 4.740 -0.000 0.000 0.304 35 N C -1.847 173.411 175.510 -0.420 0.000 1.135 35 N CA -0.432 52.523 53.050 -0.159 0.000 0.817 35 N CB 1.819 40.370 38.487 0.107 0.000 1.294 35 N HN 0.651 nan 8.380 nan 0.000 0.497 36 W N 0.966 122.046 121.300 -0.366 0.000 2.471 36 W HA 0.485 5.145 4.660 -0.000 0.000 0.318 36 W C -0.511 175.788 176.519 -0.366 0.000 1.034 36 W CA -0.606 56.489 57.345 -0.418 0.000 1.224 36 W CB 1.450 30.508 29.460 -0.670 0.000 1.335 36 W HN 0.015 nan 8.180 nan 0.000 0.452 37 V N 3.729 123.738 119.914 0.157 0.000 2.881 37 V HA 0.545 4.665 4.120 -0.000 0.000 0.316 37 V C -0.292 175.929 176.094 0.212 0.000 1.070 37 V CA -1.297 61.100 62.300 0.163 0.000 0.976 37 V CB 1.941 33.958 31.823 0.324 0.000 1.038 37 V HN 0.397 nan 8.190 nan 0.000 0.446 38 K N 2.543 123.011 120.400 0.113 0.000 2.422 38 K HA 0.587 4.907 4.320 -0.000 0.000 0.251 38 K C -1.353 175.261 176.600 0.022 0.000 0.933 38 K CA -0.645 55.619 56.287 -0.039 0.000 0.798 38 K CB 2.296 34.743 32.500 -0.089 0.000 1.238 38 K HN 0.747 nan 8.250 nan 0.000 0.428 39 Q N 2.961 122.710 119.800 -0.086 0.000 2.397 39 Q HA 0.404 4.744 4.340 -0.000 0.000 0.260 39 Q C -1.261 174.694 176.000 -0.075 0.000 1.002 39 Q CA -0.576 55.234 55.803 0.011 0.000 0.716 39 Q CB 1.758 30.579 28.738 0.140 0.000 1.258 39 Q HN 0.788 nan 8.270 nan 0.000 0.477 40 A N 4.836 127.638 122.820 -0.030 0.000 2.483 40 A HA 0.378 4.698 4.320 -0.000 0.000 0.238 40 A C -2.285 175.298 177.584 -0.002 0.000 1.070 40 A CA -0.893 51.131 52.037 -0.023 0.000 0.770 40 A CB -0.188 18.827 19.000 0.026 0.000 1.008 40 A HN 0.563 nan 8.150 nan 0.000 0.497 41 P HA 0.197 nan 4.420 nan 0.000 0.262 41 P C 1.212 178.532 177.300 0.034 0.000 1.182 41 P CA 1.938 65.050 63.100 0.020 0.000 0.761 41 P CB 0.565 32.284 31.700 0.032 0.000 0.795 42 G N 3.037 111.859 108.800 0.037 0.000 2.779 42 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.230 42 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.230 42 G C 0.491 175.415 174.900 0.041 0.000 1.243 42 G CA 0.258 45.383 45.100 0.040 0.000 0.769 42 G HN 0.545 nan 8.290 nan 0.000 0.516 43 K N 1.188 121.613 120.400 0.042 0.000 2.170 43 K HA 0.419 4.739 4.320 -0.000 0.000 0.241 43 K C 1.136 177.770 176.600 0.057 0.000 1.071 43 K CA 0.209 56.525 56.287 0.049 0.000 0.822 43 K CB -0.165 32.366 32.500 0.051 0.000 1.097 43 K HN 0.515 nan 8.250 nan 0.000 0.522 44 G N -0.116 108.726 108.800 0.069 0.000 2.521 44 G HA2 0.426 4.386 3.960 -0.000 0.000 0.323 44 G HA3 0.426 4.386 3.960 -0.000 0.000 0.323 44 G C -0.637 174.330 174.900 0.113 0.000 1.211 44 G CA -0.956 44.194 45.100 0.083 0.000 0.979 44 G HN 0.349 nan 8.290 nan 0.000 0.490 45 L N 0.643 121.946 121.223 0.132 0.000 2.500 45 L HA 0.241 4.581 4.340 -0.000 0.000 0.272 45 L C 0.569 177.566 176.870 0.212 0.000 1.149 45 L CA 0.150 55.102 54.840 0.188 0.000 0.897 45 L CB 0.567 42.747 42.059 0.202 0.000 1.178 45 L HN 0.375 nan 8.230 nan 0.000 0.473 46 K N 3.731 124.265 120.400 0.223 0.000 2.323 46 K HA 0.189 4.509 4.320 -0.000 0.000 0.259 46 K C -1.056 175.688 176.600 0.240 0.000 0.947 46 K CA -0.742 55.703 56.287 0.265 0.000 0.819 46 K CB 1.158 33.840 32.500 0.303 0.000 1.109 46 K HN 0.396 nan 8.250 nan 0.000 0.429 47 W N 6.674 128.043 121.300 0.116 0.000 2.308 47 W HA 0.056 4.716 4.660 -0.000 0.000 0.324 47 W C 0.335 176.806 176.519 -0.080 0.000 1.387 47 W CA 0.128 57.507 57.345 0.055 0.000 1.250 47 W CB 0.467 29.987 29.460 0.101 0.000 1.257 47 W HN 0.738 nan 8.180 nan 0.000 0.554 48 M N 4.337 123.357 119.600 -0.967 0.000 2.530 48 M HA 0.306 4.786 4.480 -0.000 0.000 0.245 48 M C 0.693 176.308 176.300 -1.142 0.000 1.198 48 M CA 0.970 55.446 55.300 -1.374 0.000 1.225 48 M CB -0.383 31.444 32.600 -1.287 0.000 1.232 48 M HN 0.436 nan 8.290 nan 0.000 0.494 49 A N -1.375 120.793 122.820 -1.086 0.000 2.593 49 A HA 0.585 4.905 4.320 -0.000 0.000 0.290 49 A C -2.487 174.947 177.584 -0.250 0.000 1.126 49 A CA -0.504 51.160 52.037 -0.623 0.000 0.695 49 A CB 0.905 19.926 19.000 0.035 0.000 1.290 49 A HN 0.495 nan 8.150 nan 0.000 0.414 50 W N 0.092 121.427 121.300 0.058 0.000 2.936 50 W HA 0.786 5.446 4.660 -0.000 0.000 0.338 50 W C -1.703 174.919 176.519 0.172 0.000 1.121 50 W CA -0.496 57.018 57.345 0.282 0.000 1.209 50 W CB 1.385 31.126 29.460 0.468 0.000 1.420 50 W HN 0.731 nan 8.180 nan 0.000 0.516 51 I N 5.198 125.206 120.570 -0.937 0.000 2.752 51 I HA 0.200 4.369 4.170 -0.000 0.000 0.295 51 I C -1.273 173.985 176.117 -1.432 0.000 1.219 51 I CA -0.887 59.821 61.300 -0.988 0.000 1.030 51 I CB 1.842 39.226 38.000 -1.027 0.000 1.259 51 I HN 0.473 nan 8.210 nan 0.000 0.423 52 N N 4.464 122.629 118.700 -0.892 0.000 2.420 52 N HA 0.099 4.839 4.740 -0.000 0.000 0.249 52 N C 0.763 176.057 175.510 -0.360 0.000 1.033 52 N CA -0.044 52.697 53.050 -0.514 0.000 0.944 52 N CB 1.337 39.802 38.487 -0.036 0.000 1.113 52 N HN 0.716 nan 8.380 nan 0.000 0.502 53 T N 1.259 115.573 114.554 -0.399 0.000 3.077 53 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 53 T C 1.367 175.959 174.700 -0.179 0.000 1.146 53 T CA 0.770 62.633 62.100 -0.396 0.000 1.091 53 T CB -0.361 68.026 68.868 -0.801 0.000 0.892 53 T HN 0.619 nan 8.240 nan 0.000 0.533 54 Y N 2.457 122.628 120.300 -0.215 0.000 2.301 54 Y HA 0.050 4.600 4.550 -0.000 0.000 0.295 54 Y C 2.663 178.509 175.900 -0.091 0.000 1.126 54 Y CA 1.403 59.426 58.100 -0.129 0.000 1.154 54 Y CB 0.103 38.502 38.460 -0.102 0.000 1.075 54 Y HN 0.343 nan 8.280 nan 0.000 0.534 55 T N -3.372 111.230 114.554 0.079 0.000 3.060 55 T HA 0.272 4.622 4.350 -0.000 0.000 0.249 55 T C 1.495 176.157 174.700 -0.064 0.000 1.079 55 T CA 0.411 62.509 62.100 -0.004 0.000 1.013 55 T CB -0.179 68.737 68.868 0.080 0.000 0.975 55 T HN 0.602 nan 8.240 nan 0.000 0.518 56 G N 1.074 109.811 108.800 -0.105 0.000 2.198 56 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 56 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 56 G C -0.259 174.548 174.900 -0.154 0.000 1.025 56 G CA 0.146 45.158 45.100 -0.147 0.000 0.769 56 G HN 0.685 nan 8.290 nan 0.000 0.507 57 E N 1.107 121.231 120.200 -0.126 0.000 2.109 57 E HA 0.553 4.903 4.350 -0.000 0.000 0.278 57 E C -1.868 174.655 176.600 -0.127 0.000 0.954 57 E CA -2.030 54.321 56.400 -0.082 0.000 0.779 57 E CB 1.865 31.572 29.700 0.010 0.000 1.093 57 E HN 0.281 nan 8.360 nan 0.000 0.401 58 P HA 0.392 nan 4.420 nan 0.000 0.287 58 P C -0.985 176.201 177.300 -0.190 0.000 1.279 58 P CA -0.764 62.154 63.100 -0.303 0.000 0.867 58 P CB 1.759 33.092 31.700 -0.612 0.000 1.127 59 T N 1.626 116.144 114.554 -0.059 0.000 2.906 59 T HA 0.394 4.744 4.350 -0.000 0.000 0.302 59 T C -0.697 174.047 174.700 0.073 0.000 1.002 59 T CA -0.093 62.054 62.100 0.078 0.000 0.988 59 T CB -0.108 68.926 68.868 0.276 0.000 0.972 59 T HN 0.142 nan 8.240 nan 0.000 0.447 60 Y N 1.549 122.000 120.300 0.252 0.000 2.307 60 Y HA 0.615 5.165 4.550 -0.000 0.000 0.324 60 Y C 0.883 176.941 175.900 0.264 0.000 1.238 60 Y CA -1.029 57.192 58.100 0.202 0.000 1.280 60 Y CB 0.614 39.212 38.460 0.231 0.000 1.248 60 Y HN 0.721 nan 8.280 nan 0.000 0.508 61 A N 1.482 124.559 122.820 0.428 0.000 2.351 61 A HA 0.146 4.466 4.320 -0.000 0.000 0.257 61 A C 0.778 178.641 177.584 0.465 0.000 1.087 61 A CA -0.292 52.069 52.037 0.539 0.000 0.798 61 A CB 0.047 19.420 19.000 0.621 0.000 1.033 61 A HN 0.956 nan 8.150 nan 0.000 0.488 62 D N 0.248 120.850 120.400 0.338 0.000 2.133 62 D HA -0.149 4.491 4.640 -0.000 0.000 0.195 62 D C 0.822 177.188 176.300 0.111 0.000 0.997 62 D CA 2.018 56.145 54.000 0.211 0.000 0.840 62 D CB 0.090 40.982 40.800 0.152 0.000 0.947 62 D HN 0.674 nan 8.370 nan 0.000 0.452 63 D N -0.765 119.643 120.400 0.012 0.000 2.378 63 D HA -0.112 4.528 4.640 -0.000 0.000 0.222 63 D C 0.542 176.494 176.300 -0.581 0.000 0.980 63 D CA 0.656 54.459 54.000 -0.329 0.000 0.907 63 D CB 0.086 40.588 40.800 -0.497 0.000 0.899 63 D HN 0.394 nan 8.370 nan 0.000 0.527 64 F N 0.121 120.193 119.950 0.204 0.000 2.729 64 F HA 0.228 4.755 4.527 -0.000 0.000 0.315 64 F C 0.707 176.618 175.800 0.186 0.000 1.102 64 F CA -0.633 57.563 58.000 0.327 0.000 1.204 64 F CB 0.524 39.554 39.000 0.050 0.000 1.052 64 F HN -0.371 nan 8.300 nan 0.000 0.551 65 K N 1.220 121.718 120.400 0.163 0.000 2.250 65 K HA 0.584 4.904 4.320 -0.000 0.000 0.280 65 K C 0.472 177.035 176.600 -0.061 0.000 1.098 65 K CA 0.189 56.454 56.287 -0.037 0.000 0.916 65 K CB 0.229 32.802 32.500 0.122 0.000 1.209 65 K HN 0.303 nan 8.250 nan 0.000 0.461 66 G N 3.471 112.182 108.800 -0.148 0.000 2.838 66 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.118 66 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.118 66 G C -0.707 174.064 174.900 -0.214 0.000 1.028 66 G CA -0.663 44.345 45.100 -0.153 0.000 1.360 66 G HN 0.497 nan 8.290 nan 0.000 0.575 67 R N 0.212 120.496 120.500 -0.361 0.000 3.179 67 R HA 0.601 4.941 4.340 -0.000 0.000 0.317 67 R C -1.125 174.835 176.300 -0.565 0.000 1.331 67 R CA -0.210 55.647 56.100 -0.405 0.000 1.184 67 R CB -0.425 29.619 30.300 -0.427 0.000 1.408 67 R HN 0.097 nan 8.270 nan 0.000 0.598 68 F N 0.958 120.807 119.950 -0.168 0.000 2.539 68 F HA 0.501 5.028 4.527 -0.000 0.000 0.328 68 F C -0.405 175.284 175.800 -0.185 0.000 1.148 68 F CA -1.612 56.281 58.000 -0.179 0.000 0.940 68 F CB 2.184 41.079 39.000 -0.175 0.000 1.194 68 F HN 0.208 nan 8.300 nan 0.000 0.438 69 A N 4.312 127.238 122.820 0.177 0.000 2.293 69 A HA 0.594 4.914 4.320 -0.000 0.000 0.312 69 A C -1.542 176.262 177.584 0.366 0.000 1.309 69 A CA -0.446 51.731 52.037 0.234 0.000 0.839 69 A CB 0.169 19.247 19.000 0.131 0.000 1.155 69 A HN 0.471 nan 8.150 nan 0.000 0.501 70 F N 4.177 124.335 119.950 0.346 0.000 2.350 70 F HA 0.530 5.057 4.527 -0.000 0.000 0.365 70 F C 0.616 176.562 175.800 0.243 0.000 1.122 70 F CA -0.909 57.264 58.000 0.287 0.000 1.139 70 F CB 0.767 39.977 39.000 0.349 0.000 1.220 70 F HN 0.594 nan 8.300 nan 0.000 0.499 71 S N 6.433 122.447 115.700 0.524 0.000 2.702 71 S HA 0.953 5.423 4.470 -0.000 0.000 0.272 71 S C -0.986 173.794 174.600 0.301 0.000 1.068 71 S CA -0.341 58.007 58.200 0.245 0.000 0.964 71 S CB 1.591 64.902 63.200 0.186 0.000 1.307 71 S HN 0.798 nan 8.310 nan 0.000 0.567 72 L N -1.872 119.537 121.223 0.311 0.000 2.948 72 L HA 0.624 4.964 4.340 -0.000 0.000 0.248 72 L C -1.147 175.912 176.870 0.314 0.000 0.977 72 L CA -0.679 54.392 54.840 0.386 0.000 1.002 72 L CB 0.504 42.725 42.059 0.269 0.000 1.519 72 L HN 0.961 nan 8.230 nan 0.000 0.422 73 E N 0.029 120.436 120.200 0.344 0.000 2.593 73 E HA 0.465 4.815 4.350 -0.000 0.000 0.232 73 E C 0.276 176.969 176.600 0.156 0.000 1.026 73 E CA 0.298 56.834 56.400 0.226 0.000 0.772 73 E CB 0.950 30.823 29.700 0.288 0.000 1.310 73 E HN 0.834 nan 8.360 nan 0.000 0.413 74 T N 0.244 114.910 114.554 0.187 0.000 2.665 74 T HA -0.294 4.056 4.350 -0.000 0.000 0.268 74 T C 1.960 176.727 174.700 0.110 0.000 1.035 74 T CA 1.814 64.049 62.100 0.224 0.000 1.151 74 T CB -0.574 68.391 68.868 0.163 0.000 0.862 74 T HN 0.435 nan 8.240 nan 0.000 0.438 75 S N 3.170 118.901 115.700 0.053 0.000 2.372 75 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 75 S C 2.264 176.855 174.600 -0.015 0.000 1.044 75 S CA 1.080 59.291 58.200 0.019 0.000 1.050 75 S CB -0.973 62.235 63.200 0.013 0.000 0.901 75 S HN 0.782 nan 8.310 nan 0.000 0.447 76 A N 0.358 123.155 122.820 -0.038 0.000 2.278 76 A HA 0.576 4.896 4.320 -0.000 0.000 0.212 76 A C 1.002 178.446 177.584 -0.232 0.000 1.213 76 A CA 0.339 52.322 52.037 -0.090 0.000 0.840 76 A CB -0.689 18.282 19.000 -0.049 0.000 0.866 76 A HN 0.637 nan 8.150 nan 0.000 0.489 77 S N 0.444 115.944 115.700 -0.333 0.000 3.550 77 S HA -0.130 4.339 4.470 -0.000 0.000 0.372 77 S C 0.132 173.919 174.600 -1.355 0.000 0.966 77 S CA 1.032 58.682 58.200 -0.917 0.000 1.229 77 S CB -1.772 61.139 63.200 -0.481 0.000 0.917 77 S HN 0.894 nan 8.310 nan 0.000 0.496 78 T N 0.000 113.938 114.554 -1.028 0.000 2.909 78 T HA 0.821 5.171 4.350 -0.000 0.000 0.299 78 T C -0.077 174.446 174.700 -0.297 0.000 1.073 78 T CA -0.212 61.497 62.100 -0.652 0.000 0.999 78 T CB 2.169 70.770 68.868 -0.446 0.000 1.098 78 T HN 0.543 nan 8.240 nan 0.000 0.477 79 A N 1.448 124.221 122.820 -0.078 0.000 2.313 79 A HA 0.943 5.263 4.320 -0.000 0.000 0.323 79 A C -1.711 175.996 177.584 0.205 0.000 1.133 79 A CA -0.841 51.410 52.037 0.356 0.000 0.847 79 A CB 0.936 20.272 19.000 0.559 0.000 1.308 79 A HN 0.813 nan 8.150 nan 0.000 0.475 80 Y N -1.209 119.444 120.300 0.589 0.000 2.513 80 Y HA 0.546 5.096 4.550 -0.000 0.000 0.340 80 Y C -0.596 175.429 175.900 0.208 0.000 1.055 80 Y CA -0.474 57.831 58.100 0.342 0.000 1.020 80 Y CB 2.172 40.747 38.460 0.191 0.000 1.301 80 Y HN 0.685 nan 8.280 nan 0.000 0.453 81 L N 2.944 124.108 121.223 -0.097 0.000 2.346 81 L HA 0.616 4.956 4.340 -0.000 0.000 0.276 81 L C -1.152 175.610 176.870 -0.180 0.000 1.006 81 L CA -0.757 53.813 54.840 -0.449 0.000 0.817 81 L CB 1.955 43.253 42.059 -1.268 0.000 1.272 81 L HN 0.795 nan 8.230 nan 0.000 0.421 82 Q N 4.463 124.232 119.800 -0.053 0.000 2.312 82 Q HA 0.658 4.998 4.340 -0.000 0.000 0.263 82 Q C -1.684 174.336 176.000 0.033 0.000 0.995 82 Q CA -0.355 55.442 55.803 -0.009 0.000 0.853 82 Q CB 1.903 30.660 28.738 0.031 0.000 1.300 82 Q HN 0.612 nan 8.270 nan 0.000 0.448 83 I N 3.639 124.203 120.570 -0.009 0.000 2.478 83 I HA 0.444 4.614 4.170 -0.000 0.000 0.287 83 I C -0.795 175.276 176.117 -0.077 0.000 1.042 83 I CA -0.916 60.389 61.300 0.008 0.000 1.067 83 I CB 1.820 39.847 38.000 0.046 0.000 1.233 83 I HN 0.581 nan 8.210 nan 0.000 0.431 84 N N 6.346 124.954 118.700 -0.153 0.000 2.361 84 N HA 0.326 5.066 4.740 -0.000 0.000 0.302 84 N C -0.773 174.647 175.510 -0.149 0.000 1.074 84 N CA -0.644 52.328 53.050 -0.131 0.000 0.850 84 N CB 1.529 39.940 38.487 -0.127 0.000 1.228 84 N HN 0.571 nan 8.380 nan 0.000 0.491 85 N N 0.700 119.341 118.700 -0.097 0.000 2.671 85 N HA -0.178 4.562 4.740 -0.000 0.000 0.261 85 N C -0.244 175.217 175.510 -0.081 0.000 1.053 85 N CA 0.461 53.461 53.050 -0.083 0.000 0.732 85 N CB -1.389 37.041 38.487 -0.094 0.000 0.887 85 N HN 0.575 nan 8.380 nan 0.000 0.546 86 L N -0.817 120.376 121.223 -0.051 0.000 2.503 86 L HA 0.077 4.417 4.340 -0.000 0.000 0.287 86 L C 0.953 177.820 176.870 -0.006 0.000 1.252 86 L CA 0.862 55.690 54.840 -0.020 0.000 0.835 86 L CB 0.215 42.277 42.059 0.005 0.000 1.099 86 L HN 0.291 nan 8.230 nan 0.000 0.516 87 K N 0.799 121.212 120.400 0.021 0.000 2.548 87 K HA 0.192 4.512 4.320 -0.000 0.000 0.282 87 K C 0.451 177.082 176.600 0.052 0.000 1.006 87 K CA -0.538 55.764 56.287 0.025 0.000 0.892 87 K CB 0.775 33.278 32.500 0.005 0.000 1.499 87 K HN 0.488 nan 8.250 nan 0.000 0.433 88 N N 1.838 120.566 118.700 0.046 0.000 2.073 88 N HA -0.345 4.395 4.740 -0.000 0.000 0.199 88 N C 0.755 176.308 175.510 0.071 0.000 1.023 88 N CA 2.655 55.738 53.050 0.055 0.000 0.880 88 N CB -0.459 38.053 38.487 0.042 0.000 1.052 88 N HN 0.794 nan 8.380 nan 0.000 0.449 89 E N 0.009 120.254 120.200 0.074 0.000 2.204 89 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 89 E C 0.582 177.269 176.600 0.145 0.000 0.990 89 E CA 1.246 57.703 56.400 0.096 0.000 0.821 89 E CB -0.382 29.371 29.700 0.089 0.000 0.750 89 E HN 0.250 nan 8.360 nan 0.000 0.477 90 D N 1.130 121.630 120.400 0.167 0.000 2.411 90 D HA -0.037 4.603 4.640 -0.000 0.000 0.226 90 D C -0.234 176.224 176.300 0.263 0.000 0.988 90 D CA 0.821 54.973 54.000 0.253 0.000 0.938 90 D CB -0.168 40.746 40.800 0.190 0.000 0.883 90 D HN 0.090 nan 8.370 nan 0.000 0.525 91 T N 0.769 115.418 114.554 0.157 0.000 2.749 91 T HA 0.651 5.001 4.350 -0.000 0.000 0.295 91 T C 0.049 174.764 174.700 0.026 0.000 0.936 91 T CA -0.267 61.896 62.100 0.106 0.000 1.060 91 T CB 1.270 70.186 68.868 0.079 0.000 0.904 91 T HN 0.130 nan 8.240 nan 0.000 0.500 92 A N 2.990 125.773 122.820 -0.061 0.000 2.452 92 A HA 0.606 4.926 4.320 -0.000 0.000 0.294 92 A C -0.646 176.696 177.584 -0.403 0.000 1.010 92 A CA -1.061 50.808 52.037 -0.279 0.000 0.613 92 A CB 0.529 19.248 19.000 -0.469 0.000 1.363 92 A HN 0.531 nan 8.150 nan 0.000 0.463 93 T N 1.506 115.793 114.554 -0.446 0.000 2.749 93 T HA 0.587 4.937 4.350 -0.000 0.000 0.287 93 T C -1.201 173.098 174.700 -0.668 0.000 0.970 93 T CA 0.387 62.217 62.100 -0.450 0.000 0.980 93 T CB -0.044 68.601 68.868 -0.371 0.000 0.924 93 T HN 0.346 nan 8.240 nan 0.000 0.456 94 Y N 2.348 122.433 120.300 -0.357 0.000 2.330 94 Y HA 0.569 5.119 4.550 -0.000 0.000 0.336 94 Y C -0.292 175.475 175.900 -0.221 0.000 1.036 94 Y CA -1.214 56.737 58.100 -0.250 0.000 1.125 94 Y CB 0.826 39.150 38.460 -0.227 0.000 1.194 94 Y HN 0.524 nan 8.280 nan 0.000 0.469 95 F N 2.171 122.335 119.950 0.356 0.000 2.495 95 F HA 0.512 5.039 4.527 -0.000 0.000 0.327 95 F C -0.242 175.695 175.800 0.227 0.000 1.103 95 F CA -1.547 56.658 58.000 0.342 0.000 0.949 95 F CB 1.184 40.414 39.000 0.382 0.000 1.142 95 F HN 0.508 nan 8.300 nan 0.000 0.457 96 c N 1.617 120.328 118.600 0.186 0.000 2.295 96 c HA 0.963 5.533 4.570 -0.000 0.000 0.331 96 c C -0.074 173.840 174.090 -0.293 0.000 1.280 96 c CA -0.795 55.273 56.329 -0.436 0.000 1.746 96 c CB -0.177 41.804 42.510 -0.882 0.000 2.328 96 c HN 1.006 nan 8.230 nan 0.000 0.521 97 A N 4.103 126.624 122.820 -0.499 0.000 2.356 97 A HA 0.771 5.091 4.320 -0.000 0.000 0.310 97 A C -0.207 177.135 177.584 -0.403 0.000 1.075 97 A CA -0.640 50.982 52.037 -0.692 0.000 0.746 97 A CB 0.805 18.907 19.000 -1.497 0.000 1.221 97 A HN 1.006 nan 8.150 nan 0.000 0.443 98 R N 1.882 122.236 120.500 -0.243 0.000 2.438 98 R HA 0.182 4.522 4.340 -0.000 0.000 0.287 98 R C -1.149 175.156 176.300 0.009 0.000 1.077 98 R CA -0.337 55.711 56.100 -0.088 0.000 1.034 98 R CB 0.497 30.754 30.300 -0.071 0.000 0.993 98 R HN 0.725 nan 8.270 nan 0.000 0.459 99 D N 2.465 122.944 120.400 0.131 0.000 2.277 99 D HA 0.269 4.909 4.640 -0.000 0.000 0.249 99 D C -0.514 176.032 176.300 0.409 0.000 1.134 99 D CA 0.347 54.536 54.000 0.315 0.000 0.863 99 D CB 1.687 42.777 40.800 0.484 0.000 1.143 99 D HN 0.733 nan 8.370 nan 0.000 0.458 100 G N 1.854 110.897 108.800 0.404 0.000 2.481 100 G HA2 0.360 4.320 3.960 -0.000 0.000 0.315 100 G HA3 0.360 4.320 3.960 -0.000 0.000 0.315 100 G C -1.581 173.310 174.900 -0.014 0.000 1.231 100 G CA -0.561 44.674 45.100 0.225 0.000 0.968 100 G HN 0.376 nan 8.290 nan 0.000 0.482 101 Y N 1.313 121.316 120.300 -0.494 0.000 2.320 101 Y HA 0.682 5.232 4.550 -0.000 0.000 0.334 101 Y C -1.447 173.986 175.900 -0.778 0.000 1.055 101 Y CA -0.956 56.667 58.100 -0.795 0.000 1.143 101 Y CB 1.140 39.182 38.460 -0.697 0.000 1.193 101 Y HN 0.444 nan 8.280 nan 0.000 0.477 102 Y N 3.663 123.440 120.300 -0.872 0.000 2.399 102 Y HA 0.232 4.782 4.550 -0.000 0.000 0.327 102 Y C -0.563 174.889 175.900 -0.747 0.000 1.111 102 Y CA -1.535 56.209 58.100 -0.595 0.000 1.047 102 Y CB 1.616 39.907 38.460 -0.282 0.000 1.259 102 Y HN 0.615 nan 8.280 nan 0.000 0.434 103 E N 2.852 122.758 120.200 -0.489 0.000 2.210 103 E HA -0.356 3.994 4.350 -0.000 0.000 0.201 103 E C 0.200 176.473 176.600 -0.544 0.000 1.339 103 E CA 1.189 57.362 56.400 -0.378 0.000 0.699 103 E CB -0.922 28.671 29.700 -0.179 0.000 1.126 103 E HN 0.891 nan 8.360 nan 0.000 0.355 104 N N -1.842 116.425 118.700 -0.723 0.000 2.961 104 N HA -0.233 4.507 4.740 -0.000 0.000 0.223 104 N C -0.884 174.219 175.510 -0.678 0.000 0.866 104 N CA 2.149 54.870 53.050 -0.548 0.000 1.030 104 N CB -0.623 37.424 38.487 -0.733 0.000 1.037 104 N HN 0.430 nan 8.380 nan 0.000 0.608 105 Y N -1.444 118.608 120.300 -0.412 0.000 2.638 105 Y HA 0.567 5.117 4.550 -0.000 0.000 0.339 105 Y C -0.197 175.513 175.900 -0.317 0.000 1.084 105 Y CA -1.001 56.996 58.100 -0.171 0.000 1.068 105 Y CB 0.494 38.925 38.460 -0.049 0.000 1.294 105 Y HN -0.127 nan 8.280 nan 0.000 0.480 106 Y N 0.192 120.631 120.300 0.230 0.000 2.453 106 Y HA 0.771 5.321 4.550 -0.000 0.000 0.326 106 Y C 0.122 176.121 175.900 0.164 0.000 1.186 106 Y CA -0.728 57.485 58.100 0.188 0.000 1.200 106 Y CB 1.582 40.146 38.460 0.173 0.000 1.247 106 Y HN 0.623 nan 8.280 nan 0.000 0.482 107 A N 1.527 124.553 122.820 0.343 0.000 2.604 107 A HA 0.622 4.942 4.320 -0.000 0.000 0.295 107 A C -1.441 176.292 177.584 0.247 0.000 1.067 107 A CA -1.018 51.161 52.037 0.238 0.000 0.683 107 A CB 1.034 20.123 19.000 0.150 0.000 1.281 107 A HN 0.711 nan 8.150 nan 0.000 0.407 108 M N 2.789 122.479 119.600 0.150 0.000 2.664 108 M HA 0.171 4.651 4.480 -0.000 0.000 0.332 108 M C 0.271 176.609 176.300 0.065 0.000 1.354 108 M CA -0.499 54.797 55.300 -0.006 0.000 1.399 108 M CB 0.113 32.505 32.600 -0.347 0.000 1.224 108 M HN 0.843 nan 8.290 nan 0.000 0.479 109 D N 1.362 121.809 120.400 0.077 0.000 2.097 109 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 109 D C -0.234 175.961 176.300 -0.176 0.000 0.984 109 D CA 1.662 55.629 54.000 -0.054 0.000 0.826 109 D CB -0.187 40.603 40.800 -0.016 0.000 0.973 109 D HN 0.381 nan 8.370 nan 0.000 0.460 110 Y N -0.690 119.640 120.300 0.050 0.000 2.328 110 Y HA 0.385 4.935 4.550 -0.000 0.000 0.333 110 Y C -0.572 175.358 175.900 0.050 0.000 0.958 110 Y CA -1.358 56.776 58.100 0.057 0.000 1.167 110 Y CB 0.856 39.252 38.460 -0.107 0.000 1.151 110 Y HN -0.136 nan 8.280 nan 0.000 0.470 111 W N 1.526 122.865 121.300 0.065 0.000 2.436 111 W HA 0.679 5.339 4.660 -0.000 0.000 0.347 111 W C 0.617 177.165 176.519 0.049 0.000 1.136 111 W CA -0.760 56.589 57.345 0.008 0.000 1.286 111 W CB 1.016 30.415 29.460 -0.101 0.000 1.253 111 W HN 0.639 nan 8.180 nan 0.000 0.617 112 G N -0.041 108.961 108.800 0.336 0.000 2.502 112 G HA2 0.270 4.230 3.960 -0.000 0.000 0.305 112 G HA3 0.270 4.230 3.960 -0.000 0.000 0.305 112 G C 0.509 175.637 174.900 0.380 0.000 1.190 112 G CA -0.535 44.731 45.100 0.277 0.000 0.933 112 G HN 0.631 nan 8.290 nan 0.000 0.503 113 Q N -0.429 119.539 119.800 0.281 0.000 2.181 113 Q HA 0.229 4.569 4.340 -0.000 0.000 0.205 113 Q C 1.064 177.307 176.000 0.405 0.000 0.980 113 Q CA 0.896 56.865 55.803 0.277 0.000 0.862 113 Q CB -0.248 28.580 28.738 0.151 0.000 0.905 113 Q HN 1.477 nan 8.270 nan 0.000 0.429 114 G N -0.683 108.305 108.800 0.313 0.000 2.497 114 G HA2 0.025 3.985 3.960 -0.000 0.000 0.686 114 G HA3 0.025 3.985 3.960 -0.000 0.000 0.686 114 G C -0.921 173.914 174.900 -0.109 0.000 1.288 114 G CA -0.453 44.543 45.100 -0.175 0.000 0.899 114 G HN 0.192 nan 8.290 nan 0.000 0.608 115 T N -0.260 114.172 114.554 -0.204 0.000 3.032 115 T HA 0.616 4.966 4.350 -0.000 0.000 0.312 115 T C -0.306 174.350 174.700 -0.073 0.000 1.078 115 T CA 0.147 62.205 62.100 -0.070 0.000 1.028 115 T CB 1.741 70.611 68.868 0.004 0.000 1.091 115 T HN 1.406 nan 8.240 nan 0.000 0.457 116 S N 2.486 118.156 115.700 -0.049 0.000 2.410 116 S HA 0.554 5.024 4.470 -0.000 0.000 0.304 116 S C -0.322 174.280 174.600 0.003 0.000 1.095 116 S CA -0.504 57.672 58.200 -0.039 0.000 1.089 116 S CB 0.052 63.218 63.200 -0.056 0.000 0.968 116 S HN 0.515 nan 8.310 nan 0.000 0.480 117 V N 6.051 126.006 119.914 0.068 0.000 2.347 117 V HA 0.448 4.568 4.120 -0.000 0.000 0.280 117 V C -0.040 176.093 176.094 0.065 0.000 1.021 117 V CA -0.434 61.913 62.300 0.080 0.000 0.847 117 V CB 1.599 33.514 31.823 0.155 0.000 0.990 117 V HN 0.949 nan 8.190 nan 0.000 0.444 118 T N 4.463 119.029 114.554 0.020 0.000 2.786 118 T HA 0.464 4.814 4.350 -0.000 0.000 0.283 118 T C -0.304 174.418 174.700 0.036 0.000 0.992 118 T CA -0.488 61.623 62.100 0.018 0.000 0.954 118 T CB 1.461 70.296 68.868 -0.054 0.000 0.934 118 T HN 0.587 nan 8.240 nan 0.000 0.440 119 V N 1.137 121.094 119.914 0.071 0.000 2.350 119 V HA 0.904 5.024 4.120 -0.000 0.000 0.276 119 V C -0.054 176.107 176.094 0.112 0.000 1.028 119 V CA -0.323 62.023 62.300 0.078 0.000 0.860 119 V CB 0.891 32.755 31.823 0.069 0.000 0.990 119 V HN 0.822 nan 8.190 nan 0.000 0.453 120 S N 2.609 118.392 115.700 0.137 0.000 2.565 120 S HA 0.549 5.019 4.470 -0.000 0.000 0.269 120 S C 0.752 175.445 174.600 0.155 0.000 1.153 120 S CA 0.092 58.401 58.200 0.182 0.000 0.835 120 S CB 2.230 65.656 63.200 0.377 0.000 1.122 120 S HN 1.322 nan 8.310 nan 0.000 0.462 121 S N 1.527 117.289 115.700 0.104 0.000 2.486 121 S HA 0.338 4.808 4.470 -0.000 0.000 0.220 121 S C 0.909 175.546 174.600 0.063 0.000 1.011 121 S CA 0.381 58.621 58.200 0.068 0.000 0.921 121 S CB -0.304 62.913 63.200 0.029 0.000 0.785 121 S HN 1.169 nan 8.310 nan 0.000 0.517 122 A N 3.008 125.850 122.820 0.038 0.000 2.540 122 A HA 0.322 4.642 4.320 -0.000 0.000 0.264 122 A C 0.258 177.882 177.584 0.066 0.000 1.080 122 A CA -0.478 51.499 52.037 -0.100 0.000 0.776 122 A CB -0.354 18.326 19.000 -0.533 0.000 1.011 122 A HN 0.517 nan 8.150 nan 0.000 0.514 123 K N 2.396 122.822 120.400 0.043 0.000 2.469 123 K HA 0.263 4.583 4.320 -0.000 0.000 0.274 123 K C 0.152 176.881 176.600 0.215 0.000 0.983 123 K CA 0.120 56.478 56.287 0.118 0.000 0.974 123 K CB -0.503 32.035 32.500 0.064 0.000 0.913 123 K HN 0.430 nan 8.250 nan 0.000 0.493 124 T N 2.612 117.310 114.554 0.240 0.000 2.867 124 T HA 0.127 4.477 4.350 -0.000 0.000 0.297 124 T C -0.285 174.546 174.700 0.218 0.000 0.989 124 T CA 0.043 62.310 62.100 0.279 0.000 1.159 124 T CB -0.036 68.946 68.868 0.190 0.000 0.928 124 T HN 0.512 nan 8.240 nan 0.000 0.538 125 T N 3.114 117.819 114.554 0.251 0.000 3.050 125 T HA 0.534 4.884 4.350 -0.000 0.000 0.310 125 T C 0.121 174.915 174.700 0.157 0.000 0.978 125 T CA -0.657 61.541 62.100 0.162 0.000 1.013 125 T CB 1.018 69.947 68.868 0.101 0.000 1.000 125 T HN 0.771 nan 8.240 nan 0.000 0.447 126 A N 5.932 128.823 122.820 0.119 0.000 2.546 126 A HA 0.483 4.803 4.320 -0.000 0.000 0.243 126 A C -1.613 175.959 177.584 -0.019 0.000 1.063 126 A CA -0.739 51.322 52.037 0.040 0.000 0.757 126 A CB -0.294 18.747 19.000 0.068 0.000 0.991 126 A HN 0.551 nan 8.150 nan 0.000 0.503 127 P HA 0.204 nan 4.420 nan 0.000 0.272 127 P C -0.506 176.701 177.300 -0.155 0.000 1.230 127 P CA -0.177 62.855 63.100 -0.113 0.000 0.788 127 P CB 0.914 32.448 31.700 -0.278 0.000 0.949 128 S N 0.227 115.805 115.700 -0.202 0.000 2.475 128 S HA 0.434 4.904 4.470 -0.000 0.000 0.298 128 S C -0.033 174.182 174.600 -0.641 0.000 1.119 128 S CA -0.666 57.291 58.200 -0.406 0.000 1.085 128 S CB 1.131 64.082 63.200 -0.415 0.000 1.028 128 S HN 0.403 nan 8.310 nan 0.000 0.489 129 V N 1.558 121.091 119.914 -0.635 0.000 2.384 129 V HA 0.644 4.764 4.120 -0.000 0.000 0.287 129 V C -1.729 174.069 176.094 -0.492 0.000 1.020 129 V CA -0.727 61.279 62.300 -0.490 0.000 0.850 129 V CB 0.166 31.823 31.823 -0.276 0.000 0.987 129 V HN 0.741 nan 8.190 nan 0.000 0.436 130 Y N 6.287 126.581 120.300 -0.010 0.000 2.328 130 Y HA 0.654 5.204 4.550 -0.000 0.000 0.336 130 Y C -2.265 173.648 175.900 0.021 0.000 0.960 130 Y CA -3.064 55.041 58.100 0.009 0.000 1.134 130 Y CB 2.204 40.677 38.460 0.021 0.000 1.166 130 Y HN 0.516 nan 8.280 nan 0.000 0.464 131 P HA 0.254 nan 4.420 nan 0.000 0.280 131 P C -0.933 176.461 177.300 0.157 0.000 1.244 131 P CA -0.170 63.016 63.100 0.143 0.000 0.784 131 P CB 1.518 33.286 31.700 0.113 0.000 0.913 132 L N 2.828 124.155 121.223 0.172 0.000 2.301 132 L HA 0.566 4.906 4.340 -0.000 0.000 0.278 132 L C 0.646 177.589 176.870 0.122 0.000 1.022 132 L CA -0.739 54.185 54.840 0.139 0.000 0.854 132 L CB 1.225 43.370 42.059 0.144 0.000 1.226 132 L HN 0.360 nan 8.230 nan 0.000 0.429 133 A N 4.582 127.455 122.820 0.089 0.000 2.295 133 A HA 0.750 5.070 4.320 -0.000 0.000 0.318 133 A C -1.451 176.163 177.584 0.049 0.000 1.134 133 A CA -1.065 51.014 52.037 0.069 0.000 0.827 133 A CB 0.466 19.502 19.000 0.060 0.000 1.136 133 A HN 0.609 nan 8.150 nan 0.000 0.493 134 P HA 0.048 nan 4.420 nan 0.000 0.245 134 P C 0.475 177.787 177.300 0.019 0.000 1.203 134 P CA -0.037 63.078 63.100 0.025 0.000 0.792 134 P CB -0.205 31.506 31.700 0.019 0.000 0.997 135 V N 1.575 121.501 119.914 0.020 0.000 3.035 135 V HA -0.240 3.880 4.120 -0.000 0.000 0.279 135 V C 0.779 176.880 176.094 0.011 0.000 1.460 135 V CA 1.157 63.466 62.300 0.016 0.000 1.463 135 V CB -1.413 30.421 31.823 0.018 0.000 0.834 135 V HN 0.561 nan 8.190 nan 0.000 0.478 136 C N 4.286 123.591 119.300 0.009 0.000 4.664 136 C HA -0.090 4.370 4.460 -0.000 0.000 0.309 136 C C 1.334 176.327 174.990 0.005 0.000 1.219 136 C CA 0.595 59.617 59.018 0.006 0.000 2.220 136 C CB -2.273 25.470 27.740 0.005 0.000 1.206 136 C HN 1.502 nan 8.230 nan 0.000 0.743 137 G N -0.444 108.359 108.800 0.005 0.000 3.601 137 G HA2 0.277 4.237 3.960 -0.000 0.000 0.192 137 G HA3 0.277 4.237 3.960 -0.000 0.000 0.192 137 G C -0.085 174.817 174.900 0.003 0.000 1.184 137 G CA 0.558 45.661 45.100 0.004 0.000 0.891 137 G HN 0.812 nan 8.290 nan 0.000 0.706 138 D N 1.430 121.832 120.400 0.004 0.000 2.829 138 D HA -0.161 4.479 4.640 -0.000 0.000 0.219 138 D C 0.011 176.312 176.300 0.002 0.000 1.239 138 D CA 1.118 55.120 54.000 0.003 0.000 0.685 138 D CB -1.666 39.136 40.800 0.002 0.000 0.950 138 D HN 0.258 nan 8.370 nan 0.000 0.398 139 T N 0.752 115.308 114.554 0.003 0.000 3.624 139 T HA 0.127 4.477 4.350 -0.000 0.000 0.231 139 T C 0.496 175.196 174.700 -0.000 0.000 0.865 139 T CA 0.161 62.261 62.100 0.002 0.000 0.926 139 T CB 0.095 68.965 68.868 0.003 0.000 1.189 139 T HN 0.198 nan 8.240 nan 0.000 0.640 140 T N 1.437 115.991 114.554 -0.000 0.000 2.772 140 T HA 0.648 4.998 4.350 -0.000 0.000 0.288 140 T C 0.730 175.429 174.700 -0.001 0.000 0.994 140 T CA -0.559 61.541 62.100 -0.001 0.000 0.951 140 T CB 1.610 70.478 68.868 -0.000 0.000 0.933 140 T HN 0.472 nan 8.240 nan 0.000 0.447 141 G N 2.030 110.828 108.800 -0.002 0.000 3.349 141 G HA2 0.348 4.308 3.960 -0.000 0.000 0.155 141 G HA3 0.348 4.308 3.960 -0.000 0.000 0.155 141 G C 1.099 175.997 174.900 -0.003 0.000 1.219 141 G CA 0.116 45.215 45.100 -0.002 0.000 1.356 141 G HN 0.608 nan 8.290 nan 0.000 0.687 142 S N 0.739 116.438 115.700 -0.003 0.000 2.572 142 S HA 0.046 4.515 4.470 -0.000 0.000 0.241 142 S C 1.422 176.018 174.600 -0.006 0.000 1.130 142 S CA 1.777 59.975 58.200 -0.004 0.000 1.516 142 S CB -1.209 61.990 63.200 -0.002 0.000 1.155 142 S HN 1.775 nan 8.310 nan 0.000 0.401 143 S N -0.098 115.598 115.700 -0.007 0.000 2.726 143 S HA 0.750 5.220 4.470 -0.000 0.000 0.308 143 S C -0.695 173.897 174.600 -0.013 0.000 1.115 143 S CA -0.676 57.517 58.200 -0.012 0.000 0.965 143 S CB 1.617 64.808 63.200 -0.014 0.000 1.145 143 S HN 0.847 nan 8.310 nan 0.000 0.532 144 V N 0.625 120.527 119.914 -0.021 0.000 2.581 144 V HA 0.746 4.866 4.120 -0.000 0.000 0.303 144 V C -0.991 175.081 176.094 -0.035 0.000 1.041 144 V CA -0.058 62.228 62.300 -0.022 0.000 0.907 144 V CB 1.827 33.638 31.823 -0.021 0.000 0.994 144 V HN 1.099 nan 8.190 nan 0.000 0.442 145 T N 7.990 122.528 114.554 -0.027 0.000 2.890 145 T HA 0.558 4.908 4.350 -0.000 0.000 0.295 145 T C -0.502 174.183 174.700 -0.025 0.000 0.993 145 T CA -0.230 61.849 62.100 -0.035 0.000 0.979 145 T CB 0.829 69.694 68.868 -0.006 0.000 0.967 145 T HN 0.560 nan 8.240 nan 0.000 0.441 146 L N 1.811 122.994 121.223 -0.066 0.000 2.376 146 L HA 0.992 5.332 4.340 -0.000 0.000 0.267 146 L C 0.736 177.630 176.870 0.040 0.000 1.035 146 L CA -1.080 53.752 54.840 -0.013 0.000 0.800 146 L CB 1.458 43.494 42.059 -0.039 0.000 1.290 146 L HN 0.741 nan 8.230 nan 0.000 0.462 147 G N -0.943 107.978 108.800 0.202 0.000 2.704 147 G HA2 0.506 4.466 3.960 -0.000 0.000 0.293 147 G HA3 0.506 4.466 3.960 -0.000 0.000 0.293 147 G C -2.214 172.952 174.900 0.443 0.000 1.421 147 G CA -0.336 44.973 45.100 0.348 0.000 0.870 147 G HN 0.649 nan 8.290 nan 0.000 0.492 148 c N 0.705 119.577 118.600 0.453 0.000 2.493 148 c HA 0.886 5.456 4.570 -0.000 0.000 0.326 148 c C -0.893 173.299 174.090 0.169 0.000 1.200 148 c CA -0.647 55.807 56.329 0.209 0.000 1.739 148 c CB 0.888 43.348 42.510 -0.083 0.000 2.300 148 c HN 0.866 nan 8.230 nan 0.000 0.500 149 L N 5.750 127.050 121.223 0.129 0.000 2.404 149 L HA 0.724 5.064 4.340 -0.000 0.000 0.272 149 L C -0.733 176.184 176.870 0.078 0.000 0.980 149 L CA -0.123 54.803 54.840 0.144 0.000 0.836 149 L CB 1.709 43.890 42.059 0.203 0.000 1.238 149 L HN 0.584 nan 8.230 nan 0.000 0.408 150 V N 5.007 124.946 119.914 0.043 0.000 2.357 150 V HA 0.632 4.752 4.120 -0.000 0.000 0.284 150 V C -0.664 175.488 176.094 0.095 0.000 1.018 150 V CA -0.325 61.944 62.300 -0.051 0.000 0.841 150 V CB 1.309 33.024 31.823 -0.180 0.000 0.991 150 V HN 0.936 nan 8.190 nan 0.000 0.437 151 K N 5.108 125.555 120.400 0.079 0.000 2.259 151 K HA 0.748 5.068 4.320 -0.000 0.000 0.249 151 K C 0.283 177.003 176.600 0.200 0.000 0.942 151 K CA 0.091 56.495 56.287 0.195 0.000 0.816 151 K CB 1.622 34.274 32.500 0.252 0.000 1.155 151 K HN 1.695 nan 8.250 nan 0.000 0.428 152 G N 3.507 112.438 108.800 0.218 0.000 2.392 152 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.256 152 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.256 152 G C -1.069 173.965 174.900 0.223 0.000 0.920 152 G CA 0.927 46.119 45.100 0.153 0.000 1.316 152 G HN 0.656 nan 8.290 nan 0.000 0.416 153 Y N -0.504 119.855 120.300 0.098 0.000 2.597 153 Y HA 0.864 5.414 4.550 -0.000 0.000 0.340 153 Y C -0.986 175.130 175.900 0.360 0.000 1.097 153 Y CA -3.178 54.966 58.100 0.075 0.000 1.037 153 Y CB 1.341 39.708 38.460 -0.156 0.000 1.305 153 Y HN 0.756 nan 8.280 nan 0.000 0.463 154 F N 2.166 122.263 119.950 0.246 0.000 2.639 154 F HA 0.686 5.213 4.527 -0.000 0.000 0.320 154 F C -3.072 172.938 175.800 0.350 0.000 1.128 154 F CA -2.210 55.951 58.000 0.268 0.000 1.037 154 F CB 2.210 41.288 39.000 0.129 0.000 1.288 154 F HN 0.381 nan 8.300 nan 0.000 0.463 155 P HA 0.141 nan 4.420 nan 0.000 0.277 155 P C 0.222 177.521 177.300 -0.002 0.000 1.276 155 P CA -0.023 62.850 63.100 -0.378 0.000 0.788 155 P CB 0.560 32.055 31.700 -0.340 0.000 1.114 156 E N -0.872 119.189 120.200 -0.230 0.000 2.204 156 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 156 E C -1.403 175.161 176.600 -0.061 0.000 0.990 156 E CA 1.222 57.380 56.400 -0.404 0.000 0.821 156 E CB -2.674 26.617 29.700 -0.682 0.000 0.750 156 E HN 0.381 nan 8.360 nan 0.000 0.477 157 P HA 0.220 nan 4.420 nan 0.000 0.287 157 P C -0.982 176.346 177.300 0.046 0.000 1.307 157 P CA -0.165 62.931 63.100 -0.006 0.000 0.777 157 P CB 1.495 33.168 31.700 -0.045 0.000 0.883 158 V N 3.308 123.220 119.914 -0.003 0.000 2.841 158 V HA 0.398 4.518 4.120 -0.000 0.000 0.310 158 V C -0.103 175.945 176.094 -0.076 0.000 1.090 158 V CA -0.407 61.857 62.300 -0.061 0.000 0.930 158 V CB 2.738 34.388 31.823 -0.288 0.000 1.014 158 V HN 0.342 nan 8.190 nan 0.000 0.425 159 T N 5.767 120.273 114.554 -0.080 0.000 2.770 159 T HA 0.394 4.744 4.350 -0.000 0.000 0.297 159 T C -0.613 174.019 174.700 -0.114 0.000 0.997 159 T CA -0.192 61.861 62.100 -0.078 0.000 0.949 159 T CB 0.568 69.401 68.868 -0.059 0.000 0.941 159 T HN 0.301 nan 8.240 nan 0.000 0.457 160 L N 6.373 127.525 121.223 -0.118 0.000 2.287 160 L HA 0.448 4.788 4.340 -0.000 0.000 0.280 160 L C 0.412 177.180 176.870 -0.169 0.000 1.055 160 L CA -0.126 54.606 54.840 -0.180 0.000 0.863 160 L CB -0.090 41.878 42.059 -0.152 0.000 1.245 160 L HN 0.765 nan 8.230 nan 0.000 0.432 161 T N 0.309 114.743 114.554 -0.199 0.000 2.918 161 T HA 0.528 4.878 4.350 -0.000 0.000 0.286 161 T C -0.856 173.723 174.700 -0.203 0.000 1.026 161 T CA -0.656 61.380 62.100 -0.106 0.000 1.031 161 T CB 1.372 70.214 68.868 -0.043 0.000 1.046 161 T HN 0.428 nan 8.240 nan 0.000 0.479 162 W N 1.665 122.958 121.300 -0.012 0.000 2.417 162 W HA 0.473 5.133 4.660 -0.000 0.000 0.315 162 W C 0.495 177.010 176.519 -0.006 0.000 1.045 162 W CA -0.378 56.964 57.345 -0.006 0.000 1.221 162 W CB 0.833 30.291 29.460 -0.003 0.000 1.309 162 W HN 0.816 nan 8.180 nan 0.000 0.453 163 N N 1.720 120.545 118.700 0.209 0.000 2.661 163 N HA -0.266 4.474 4.740 -0.000 0.000 0.249 163 N C 0.341 175.900 175.510 0.082 0.000 1.142 163 N CA 1.984 55.111 53.050 0.129 0.000 0.727 163 N CB -1.501 37.070 38.487 0.141 0.000 1.099 163 N HN 0.595 nan 8.380 nan 0.000 0.558 164 S N -2.950 112.788 115.700 0.062 0.000 3.310 164 S HA 0.032 4.502 4.470 -0.000 0.000 0.381 164 S C 0.762 175.390 174.600 0.046 0.000 0.908 164 S CA 1.493 59.715 58.200 0.036 0.000 1.333 164 S CB -1.691 61.517 63.200 0.013 0.000 0.931 164 S HN 1.866 nan 8.310 nan 0.000 0.570 165 G N -0.432 108.407 108.800 0.065 0.000 2.618 165 G HA2 0.091 4.051 3.960 -0.000 0.000 0.180 165 G HA3 0.091 4.051 3.960 -0.000 0.000 0.180 165 G C 0.190 175.123 174.900 0.055 0.000 1.092 165 G CA 0.358 45.488 45.100 0.050 0.000 0.856 165 G HN 1.908 nan 8.290 nan 0.000 0.496 166 S N -0.885 114.863 115.700 0.081 0.000 2.549 166 S HA 0.197 4.667 4.470 -0.000 0.000 0.225 166 S C 2.436 177.047 174.600 0.019 0.000 1.039 166 S CA 0.868 59.100 58.200 0.053 0.000 0.942 166 S CB -0.140 63.107 63.200 0.078 0.000 0.881 166 S HN 0.690 nan 8.310 nan 0.000 0.503 167 L N 2.689 123.941 121.223 0.048 0.000 2.302 167 L HA -0.179 4.161 4.340 -0.000 0.000 0.218 167 L C 2.516 179.369 176.870 -0.028 0.000 1.100 167 L CA 1.582 56.434 54.840 0.020 0.000 0.774 167 L CB -1.304 40.778 42.059 0.039 0.000 0.896 167 L HN 0.482 nan 8.230 nan 0.000 0.439 168 S N -2.261 113.424 115.700 -0.024 0.000 2.442 168 S HA -0.094 4.376 4.470 -0.000 0.000 0.236 168 S C 1.301 175.869 174.600 -0.053 0.000 1.007 168 S CA 0.761 58.940 58.200 -0.034 0.000 0.965 168 S CB -0.238 62.949 63.200 -0.023 0.000 0.773 168 S HN 0.422 nan 8.310 nan 0.000 0.504 169 S N 0.394 116.053 115.700 -0.067 0.000 2.671 169 S HA 0.579 5.049 4.470 -0.000 0.000 0.272 169 S C 0.619 175.147 174.600 -0.120 0.000 1.174 169 S CA -0.235 57.911 58.200 -0.089 0.000 1.004 169 S CB 0.456 63.590 63.200 -0.110 0.000 1.077 169 S HN 0.555 nan 8.310 nan 0.000 0.553 170 G N 1.230 109.951 108.800 -0.132 0.000 2.716 170 G HA2 0.395 4.355 3.960 -0.000 0.000 0.296 170 G HA3 0.395 4.355 3.960 -0.000 0.000 0.296 170 G C -0.430 174.332 174.900 -0.231 0.000 0.811 170 G CA -0.181 44.807 45.100 -0.186 0.000 1.758 170 G HN 0.519 nan 8.290 nan 0.000 0.512 171 V N 3.947 123.705 119.914 -0.259 0.000 2.567 171 V HA 0.438 4.558 4.120 -0.000 0.000 0.289 171 V C -0.546 175.361 176.094 -0.312 0.000 1.049 171 V CA -0.767 61.424 62.300 -0.182 0.000 0.969 171 V CB 1.333 33.132 31.823 -0.039 0.000 0.995 171 V HN 0.680 nan 8.190 nan 0.000 0.471 172 H N 3.596 122.603 119.070 -0.105 0.000 3.092 172 H HA 0.322 4.878 4.556 -0.000 0.000 0.308 172 H C -0.712 174.374 175.328 -0.404 0.000 1.047 172 H CA -0.394 55.452 56.048 -0.337 0.000 1.466 172 H CB 1.660 31.168 29.762 -0.424 0.000 1.597 172 H HN 0.582 nan 8.280 nan 0.000 0.512 173 T N 4.943 119.373 114.554 -0.207 0.000 2.743 173 T HA 0.285 4.635 4.350 -0.000 0.000 0.292 173 T C 0.258 174.857 174.700 -0.167 0.000 0.972 173 T CA -0.454 61.603 62.100 -0.072 0.000 0.967 173 T CB 0.014 68.897 68.868 0.026 0.000 0.926 173 T HN 0.165 nan 8.240 nan 0.000 0.459 174 F N 3.962 123.990 119.950 0.130 0.000 2.396 174 F HA 0.381 4.908 4.527 -0.000 0.000 0.343 174 F C -1.728 174.130 175.800 0.096 0.000 1.104 174 F CA -2.572 55.492 58.000 0.107 0.000 1.161 174 F CB 0.073 39.132 39.000 0.098 0.000 1.146 174 F HN 0.323 nan 8.300 nan 0.000 0.522 175 P HA 0.068 nan 4.420 nan 0.000 0.267 175 P C -0.541 176.875 177.300 0.194 0.000 1.200 175 P CA -0.049 63.150 63.100 0.166 0.000 0.772 175 P CB 0.488 32.272 31.700 0.140 0.000 0.855 176 A N 2.419 125.339 122.820 0.167 0.000 2.346 176 A HA 0.442 4.762 4.320 -0.000 0.000 0.255 176 A C -0.308 177.440 177.584 0.273 0.000 1.113 176 A CA 0.045 52.220 52.037 0.230 0.000 0.798 176 A CB 0.101 19.192 19.000 0.152 0.000 1.073 176 A HN 0.368 nan 8.150 nan 0.000 0.502 177 V N 0.247 120.362 119.914 0.334 0.000 2.841 177 V HA 0.387 4.507 4.120 -0.000 0.000 0.310 177 V C -0.725 175.429 176.094 0.100 0.000 1.090 177 V CA -0.733 61.697 62.300 0.216 0.000 0.930 177 V CB 1.771 33.665 31.823 0.118 0.000 1.014 177 V HN 0.775 nan 8.190 nan 0.000 0.425 178 L N 4.942 126.130 121.223 -0.059 0.000 2.283 178 L HA 0.602 4.942 4.340 -0.000 0.000 0.281 178 L C -0.572 176.174 176.870 -0.207 0.000 1.033 178 L CA -0.084 54.551 54.840 -0.341 0.000 0.848 178 L CB 1.002 42.851 42.059 -0.351 0.000 1.226 178 L HN 1.064 nan 8.230 nan 0.000 0.429 179 Q N 1.972 121.648 119.800 -0.207 0.000 2.310 179 Q HA 0.504 4.844 4.340 -0.000 0.000 0.270 179 Q C 0.020 175.923 176.000 -0.161 0.000 1.025 179 Q CA -0.686 55.035 55.803 -0.137 0.000 0.772 179 Q CB 1.571 30.261 28.738 -0.080 0.000 1.253 179 Q HN 0.491 nan 8.270 nan 0.000 0.450 180 S N 2.395 118.007 115.700 -0.146 0.000 3.631 180 S HA -0.167 4.303 4.470 -0.000 0.000 0.366 180 S C -0.622 173.843 174.600 -0.224 0.000 0.993 180 S CA 1.031 59.141 58.200 -0.150 0.000 1.167 180 S CB -1.631 61.503 63.200 -0.110 0.000 0.909 180 S HN 0.975 nan 8.310 nan 0.000 0.478 181 D N -0.402 119.820 120.400 -0.297 0.000 2.740 181 D HA -0.157 4.483 4.640 -0.000 0.000 0.231 181 D C -0.314 175.659 176.300 -0.545 0.000 1.194 181 D CA 1.128 54.840 54.000 -0.480 0.000 0.673 181 D CB -0.561 39.934 40.800 -0.508 0.000 0.995 181 D HN 0.388 nan 8.370 nan 0.000 0.411 182 L N -0.450 120.515 121.223 -0.429 0.000 2.491 182 L HA 0.560 4.900 4.340 -0.000 0.000 0.254 182 L C -0.621 176.006 176.870 -0.404 0.000 1.048 182 L CA -0.794 53.874 54.840 -0.287 0.000 0.855 182 L CB 1.472 43.435 42.059 -0.161 0.000 1.466 182 L HN -0.011 nan 8.230 nan 0.000 0.409 183 Y N -0.688 119.430 120.300 -0.303 0.000 2.512 183 Y HA 0.687 5.237 4.550 -0.000 0.000 0.348 183 Y C -0.138 175.581 175.900 -0.301 0.000 0.990 183 Y CA -0.630 57.147 58.100 -0.537 0.000 1.033 183 Y CB 2.556 40.218 38.460 -1.330 0.000 1.259 183 Y HN 0.418 nan 8.280 nan 0.000 0.461 184 T N 4.587 119.272 114.554 0.218 0.000 2.921 184 T HA 0.681 5.031 4.350 -0.000 0.000 0.297 184 T C -1.628 173.278 174.700 0.345 0.000 1.013 184 T CA -0.526 61.759 62.100 0.309 0.000 0.990 184 T CB 1.285 70.257 68.868 0.173 0.000 1.023 184 T HN 0.537 nan 8.240 nan 0.000 0.447 185 L N 2.563 123.991 121.223 0.342 0.000 2.415 185 L HA 0.907 5.247 4.340 -0.000 0.000 0.256 185 L C -1.285 175.707 176.870 0.203 0.000 1.010 185 L CA -0.304 54.694 54.840 0.263 0.000 0.826 185 L CB 2.213 44.423 42.059 0.251 0.000 1.405 185 L HN 0.791 nan 8.230 nan 0.000 0.410 186 S N 0.941 116.787 115.700 0.243 0.000 2.533 186 S HA 0.732 5.201 4.470 -0.000 0.000 0.271 186 S C -1.155 173.689 174.600 0.408 0.000 1.143 186 S CA -0.646 57.709 58.200 0.259 0.000 0.891 186 S CB 1.570 64.894 63.200 0.207 0.000 1.105 186 S HN 0.741 nan 8.310 nan 0.000 0.468 187 S N 0.961 116.887 115.700 0.377 0.000 2.600 187 S HA 0.896 5.366 4.470 -0.000 0.000 0.300 187 S C -0.696 174.246 174.600 0.571 0.000 1.087 187 S CA -0.288 58.198 58.200 0.477 0.000 0.965 187 S CB 1.373 64.842 63.200 0.448 0.000 1.089 187 S HN 1.545 nan 8.310 nan 0.000 0.496 188 S N 1.631 117.622 115.700 0.484 0.000 2.538 188 S HA 0.778 5.248 4.470 -0.000 0.000 0.288 188 S C -1.197 173.402 174.600 -0.002 0.000 1.108 188 S CA -0.711 57.662 58.200 0.288 0.000 0.971 188 S CB 1.442 64.839 63.200 0.329 0.000 1.041 188 S HN 0.772 nan 8.310 nan 0.000 0.483 189 V N 2.414 122.124 119.914 -0.340 0.000 2.638 189 V HA 0.680 4.800 4.120 -0.000 0.000 0.306 189 V C -0.866 175.042 176.094 -0.310 0.000 1.052 189 V CA -0.182 61.788 62.300 -0.551 0.000 0.885 189 V CB 2.207 33.257 31.823 -1.289 0.000 0.999 189 V HN 1.118 nan 8.190 nan 0.000 0.424 190 T N 6.586 121.028 114.554 -0.186 0.000 2.756 190 T HA 0.574 4.924 4.350 -0.000 0.000 0.290 190 T C -0.226 174.401 174.700 -0.121 0.000 0.985 190 T CA -0.290 61.745 62.100 -0.108 0.000 0.955 190 T CB 1.056 69.904 68.868 -0.034 0.000 0.930 190 T HN 0.841 nan 8.240 nan 0.000 0.451 191 V N 0.818 120.665 119.914 -0.112 0.000 3.093 191 V HA 0.609 4.729 4.120 -0.000 0.000 0.320 191 V C 0.468 176.529 176.094 -0.055 0.000 1.093 191 V CA -1.260 60.986 62.300 -0.091 0.000 1.016 191 V CB 0.793 32.557 31.823 -0.099 0.000 1.096 191 V HN 0.771 nan 8.190 nan 0.000 0.452 192 T N 2.312 116.840 114.554 -0.044 0.000 2.500 192 T HA -0.032 4.318 4.350 -0.000 0.000 0.241 192 T C 1.543 176.228 174.700 -0.024 0.000 1.075 192 T CA 1.089 63.172 62.100 -0.030 0.000 1.323 192 T CB -0.464 68.390 68.868 -0.024 0.000 1.061 192 T HN 0.964 nan 8.240 nan 0.000 0.498 193 S N 3.117 118.805 115.700 -0.021 0.000 2.557 193 S HA -0.291 4.179 4.470 -0.000 0.000 0.344 193 S C 1.910 176.503 174.600 -0.012 0.000 1.291 193 S CA 2.289 60.480 58.200 -0.015 0.000 1.306 193 S CB -0.516 62.677 63.200 -0.011 0.000 1.335 193 S HN 0.836 nan 8.310 nan 0.000 0.466 194 S N -1.556 114.138 115.700 -0.010 0.000 2.819 194 S HA 0.297 4.767 4.470 -0.000 0.000 0.249 194 S C 0.807 175.403 174.600 -0.007 0.000 1.030 194 S CA 0.380 58.576 58.200 -0.007 0.000 1.052 194 S CB 0.242 63.439 63.200 -0.005 0.000 1.017 194 S HN 0.548 nan 8.310 nan 0.000 0.576 195 T N -0.201 114.347 114.554 -0.010 0.000 2.964 195 T HA 0.100 4.450 4.350 -0.000 0.000 0.249 195 T C 1.570 176.265 174.700 -0.007 0.000 1.000 195 T CA 0.585 62.680 62.100 -0.008 0.000 0.992 195 T CB 0.065 68.928 68.868 -0.008 0.000 1.087 195 T HN 0.330 nan 8.240 nan 0.000 0.489 196 T N 2.558 117.105 114.554 -0.011 0.000 2.978 196 T HA 0.034 4.384 4.350 -0.000 0.000 0.262 196 T C -0.814 173.884 174.700 -0.003 0.000 1.063 196 T CA 0.387 62.481 62.100 -0.009 0.000 1.140 196 T CB -1.252 67.605 68.868 -0.018 0.000 0.886 196 T HN 0.307 nan 8.240 nan 0.000 0.470 197 P HA -0.068 nan 4.420 nan 0.000 0.224 197 P C 0.729 178.035 177.300 0.010 0.000 1.138 197 P CA 0.989 64.091 63.100 0.005 0.000 0.780 197 P CB -0.338 31.363 31.700 0.003 0.000 0.755 198 S N -1.960 113.745 115.700 0.008 0.000 2.575 198 S HA 0.116 4.586 4.470 -0.000 0.000 0.215 198 S C 0.767 175.375 174.600 0.012 0.000 0.966 198 S CA -0.084 58.122 58.200 0.010 0.000 0.911 198 S CB 0.003 63.207 63.200 0.006 0.000 0.780 198 S HN 0.308 nan 8.310 nan 0.000 0.514 199 Q N 1.184 120.993 119.800 0.014 0.000 2.372 199 Q HA 0.419 4.759 4.340 -0.000 0.000 0.273 199 Q C -1.153 174.863 176.000 0.028 0.000 1.078 199 Q CA -0.478 55.336 55.803 0.018 0.000 0.806 199 Q CB 2.062 30.809 28.738 0.014 0.000 1.332 199 Q HN 0.135 nan 8.270 nan 0.000 0.435 200 S N 2.509 118.230 115.700 0.035 0.000 2.516 200 S HA 0.212 4.682 4.470 -0.000 0.000 0.282 200 S C 0.067 174.710 174.600 0.071 0.000 1.286 200 S CA -0.218 58.012 58.200 0.051 0.000 1.066 200 S CB 0.108 63.337 63.200 0.048 0.000 0.884 200 S HN 0.320 nan 8.310 nan 0.000 0.491 201 I N 3.342 123.970 120.570 0.097 0.000 2.354 201 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 201 I C 0.535 176.785 176.117 0.221 0.000 0.989 201 I CA -0.376 61.018 61.300 0.157 0.000 1.188 201 I CB 0.784 38.860 38.000 0.127 0.000 1.342 201 I HN 0.456 nan 8.210 nan 0.000 0.457 202 T N 4.410 119.107 114.554 0.240 0.000 2.912 202 T HA 0.316 4.666 4.350 -0.000 0.000 0.288 202 T C -0.549 174.209 174.700 0.097 0.000 1.030 202 T CA -0.381 61.811 62.100 0.153 0.000 1.020 202 T CB 2.165 71.071 68.868 0.063 0.000 1.056 202 T HN 0.719 nan 8.240 nan 0.000 0.480 203 c N 4.172 122.693 118.600 -0.131 0.000 2.264 203 c HA 0.517 5.087 4.570 -0.000 0.000 0.324 203 c C -0.416 173.472 174.090 -0.337 0.000 1.267 203 c CA -0.920 55.086 56.329 -0.538 0.000 1.618 203 c CB -1.366 40.803 42.510 -0.568 0.000 2.278 203 c HN 0.728 nan 8.230 nan 0.000 0.499 204 N N 4.538 123.026 118.700 -0.353 0.000 2.419 204 N HA 0.519 5.259 4.740 -0.000 0.000 0.277 204 N C -0.992 174.377 175.510 -0.235 0.000 1.006 204 N CA -0.128 52.791 53.050 -0.218 0.000 0.923 204 N CB 1.951 40.349 38.487 -0.149 0.000 1.140 204 N HN 0.584 nan 8.380 nan 0.000 0.488 205 V N -0.004 119.801 119.914 -0.182 0.000 2.447 205 V HA 0.703 4.823 4.120 -0.000 0.000 0.292 205 V C -0.119 175.905 176.094 -0.117 0.000 1.021 205 V CA -1.166 61.030 62.300 -0.174 0.000 0.850 205 V CB 1.113 32.810 31.823 -0.210 0.000 1.005 205 V HN 0.678 nan 8.190 nan 0.000 0.426 206 A N 3.421 126.185 122.820 -0.094 0.000 2.317 206 A HA 0.842 5.162 4.320 -0.000 0.000 0.327 206 A C -0.594 176.989 177.584 -0.003 0.000 1.178 206 A CA -0.460 51.548 52.037 -0.049 0.000 0.817 206 A CB 0.929 19.898 19.000 -0.053 0.000 1.189 206 A HN 1.094 nan 8.150 nan 0.000 0.489 207 H N 3.080 122.090 119.070 -0.100 0.000 3.096 207 H HA 0.294 4.850 4.556 -0.000 0.000 0.335 207 H C -3.007 172.292 175.328 -0.048 0.000 0.990 207 H CA -1.473 54.521 56.048 -0.091 0.000 1.393 207 H CB 2.326 32.019 29.762 -0.115 0.000 1.742 207 H HN 0.315 nan 8.280 nan 0.000 0.501 208 P HA 0.080 nan 4.420 nan 0.000 0.232 208 P C -0.453 176.606 177.300 -0.402 0.000 1.606 208 P CA 0.703 63.588 63.100 -0.359 0.000 1.105 208 P CB -0.359 31.178 31.700 -0.272 0.000 1.919 209 A N 1.501 124.190 122.820 -0.218 0.000 2.536 209 A HA 0.320 4.640 4.320 -0.000 0.000 0.220 209 A C 0.985 178.588 177.584 0.031 0.000 0.949 209 A CA 0.453 52.478 52.037 -0.020 0.000 1.224 209 A CB -0.734 18.392 19.000 0.209 0.000 1.202 209 A HN 0.245 nan 8.150 nan 0.000 0.448 210 S N -1.091 114.600 115.700 -0.015 0.000 3.270 210 S HA -0.217 4.253 4.470 -0.000 0.000 0.330 210 S C 0.301 174.911 174.600 0.017 0.000 1.222 210 S CA 1.162 59.359 58.200 -0.004 0.000 0.971 210 S CB -2.876 60.322 63.200 -0.002 0.000 1.007 210 S HN 1.593 nan 8.310 nan 0.000 0.614 211 S N 1.474 117.205 115.700 0.052 0.000 2.537 211 S HA 0.652 5.122 4.470 -0.000 0.000 0.275 211 S C 0.048 174.658 174.600 0.017 0.000 1.272 211 S CA -0.074 58.155 58.200 0.048 0.000 1.050 211 S CB 1.586 64.840 63.200 0.090 0.000 0.961 211 S HN 0.683 nan 8.310 nan 0.000 0.496 212 T N 1.584 116.130 114.554 -0.013 0.000 3.348 212 T HA 0.381 4.731 4.350 -0.000 0.000 0.328 212 T C -0.951 173.720 174.700 -0.048 0.000 0.913 212 T CA -0.816 61.264 62.100 -0.033 0.000 1.043 212 T CB 0.707 69.558 68.868 -0.028 0.000 1.021 212 T HN 0.307 nan 8.240 nan 0.000 0.461 213 K N 2.565 122.921 120.400 -0.073 0.000 2.358 213 K HA 0.616 4.936 4.320 -0.000 0.000 0.260 213 K C -0.449 176.094 176.600 -0.096 0.000 0.956 213 K CA -0.940 55.299 56.287 -0.080 0.000 0.834 213 K CB 1.232 33.673 32.500 -0.099 0.000 1.102 213 K HN 0.555 nan 8.250 nan 0.000 0.431 214 V N 0.731 120.601 119.914 -0.074 0.000 2.259 214 V HA 0.464 4.584 4.120 -0.000 0.000 0.267 214 V C -0.634 175.425 176.094 -0.059 0.000 1.051 214 V CA -0.955 61.298 62.300 -0.078 0.000 0.830 214 V CB 0.853 32.644 31.823 -0.055 0.000 1.080 214 V HN 0.506 nan 8.190 nan 0.000 0.467 215 D N 3.795 124.149 120.400 -0.076 0.000 2.428 215 D HA 0.268 4.908 4.640 -0.000 0.000 0.221 215 D C 0.185 176.480 176.300 -0.008 0.000 1.123 215 D CA 0.065 54.041 54.000 -0.039 0.000 0.869 215 D CB 1.308 42.081 40.800 -0.045 0.000 1.032 215 D HN 0.626 nan 8.370 nan 0.000 0.506 216 K N 1.973 122.385 120.400 0.020 0.000 2.258 216 K HA 0.197 4.517 4.320 -0.000 0.000 0.264 216 K C -0.479 176.165 176.600 0.073 0.000 1.007 216 K CA -0.307 56.012 56.287 0.053 0.000 0.941 216 K CB 0.546 33.074 32.500 0.046 0.000 0.966 216 K HN 0.190 nan 8.250 nan 0.000 0.480 217 K N 4.407 124.869 120.400 0.103 0.000 2.483 217 K HA 0.374 4.694 4.320 -0.000 0.000 0.256 217 K C -0.534 176.115 176.600 0.081 0.000 0.961 217 K CA -0.622 55.727 56.287 0.104 0.000 0.873 217 K CB 1.196 33.784 32.500 0.148 0.000 1.107 217 K HN 0.337 nan 8.250 nan 0.000 0.432 218 I N 2.336 122.943 120.570 0.062 0.000 2.612 218 I HA 0.326 4.496 4.170 -0.000 0.000 0.295 218 I C 0.055 176.199 176.117 0.045 0.000 1.011 218 I CA 0.142 61.471 61.300 0.048 0.000 1.326 218 I CB 0.489 38.512 38.000 0.039 0.000 1.427 218 I HN 0.739 nan 8.210 nan 0.000 0.537 219 D N 0.000 120.422 120.400 0.036 0.000 6.856 219 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 219 D CA 0.000 54.018 54.000 0.030 0.000 0.868 219 D CB 0.000 40.818 40.800 0.030 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683