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 1oga_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.836 174.900 -0.107 0.000 0.946 1 G CA 0.000 45.080 45.100 -0.034 0.000 0.502 2 S N -0.625 114.958 115.700 -0.195 0.000 2.617 2 S HA 0.710 5.178 4.470 -0.004 0.000 0.269 2 S C -0.546 173.763 174.600 -0.485 0.000 1.292 2 S CA -0.071 58.027 58.200 -0.171 0.000 1.010 2 S CB 0.846 63.992 63.200 -0.089 0.000 0.944 2 S HN 0.589 nan 8.310 nan 0.000 0.536 3 H N -0.539 118.516 119.070 -0.026 0.000 2.985 3 H HA 0.666 5.220 4.556 -0.004 0.000 0.360 3 H C -0.692 174.614 175.328 -0.036 0.000 1.221 3 H CA -0.682 55.332 56.048 -0.058 0.000 1.121 3 H CB 1.770 31.431 29.762 -0.169 0.000 1.854 3 H HN 0.659 nan 8.280 nan 0.000 0.551 4 S N 0.885 116.661 115.700 0.126 0.000 2.556 4 S HA 0.602 5.069 4.470 -0.004 0.000 0.271 4 S C -1.064 173.608 174.600 0.119 0.000 1.135 4 S CA -0.992 57.270 58.200 0.103 0.000 0.858 4 S CB 1.957 65.201 63.200 0.073 0.000 1.114 4 S HN 0.628 nan 8.310 nan 0.000 0.468 5 M N 2.243 121.921 119.600 0.130 0.000 2.326 5 M HA 0.635 5.113 4.480 -0.004 0.000 0.306 5 M C -1.564 174.780 176.300 0.073 0.000 1.054 5 M CA -0.362 55.021 55.300 0.138 0.000 0.922 5 M CB 1.501 34.220 32.600 0.198 0.000 1.632 5 M HN 0.785 nan 8.290 nan 0.000 0.436 6 R N 3.556 124.025 120.500 -0.052 0.000 2.604 6 R HA 0.439 4.776 4.340 -0.004 0.000 0.281 6 R C -2.149 173.805 176.300 -0.578 0.000 1.020 6 R CA -0.607 55.317 56.100 -0.294 0.000 0.899 6 R CB 2.050 32.116 30.300 -0.391 0.000 1.205 6 R HN 0.694 nan 8.270 nan 0.000 0.450 7 Y N 1.581 121.540 120.300 -0.568 0.000 2.364 7 Y HA 0.500 5.048 4.550 -0.003 0.000 0.340 7 Y C -0.353 174.900 175.900 -1.079 0.000 0.975 7 Y CA -0.621 57.039 58.100 -0.734 0.000 1.089 7 Y CB 1.545 39.562 38.460 -0.738 0.000 1.192 7 Y HN 0.376 nan 8.280 nan 0.000 0.454 8 F N 3.831 123.456 119.950 -0.542 0.000 2.493 8 F HA 0.590 5.115 4.527 -0.004 0.000 0.329 8 F C -1.131 174.252 175.800 -0.695 0.000 1.126 8 F CA -1.014 56.732 58.000 -0.423 0.000 0.937 8 F CB 1.074 39.951 39.000 -0.206 0.000 1.146 8 F HN 0.199 nan 8.300 nan 0.000 0.442 9 F N 0.725 120.680 119.950 0.008 0.000 2.507 9 F HA 0.656 5.181 4.527 -0.003 0.000 0.325 9 F C -0.111 175.626 175.800 -0.105 0.000 1.116 9 F CA -0.886 57.039 58.000 -0.125 0.000 0.930 9 F CB 2.373 41.395 39.000 0.037 0.000 1.146 9 F HN 0.215 nan 8.300 nan 0.000 0.447 10 T N 1.281 115.801 114.554 -0.056 0.000 2.879 10 T HA 0.448 4.796 4.350 -0.004 0.000 0.290 10 T C -0.952 173.810 174.700 0.103 0.000 0.993 10 T CA -0.800 61.319 62.100 0.031 0.000 0.975 10 T CB 1.616 70.478 68.868 -0.009 0.000 0.981 10 T HN 0.525 nan 8.240 nan 0.000 0.439 11 S N 2.614 118.474 115.700 0.267 0.000 2.519 11 S HA 0.701 5.169 4.470 -0.004 0.000 0.309 11 S C -0.859 173.885 174.600 0.239 0.000 1.100 11 S CA -0.525 57.903 58.200 0.381 0.000 1.059 11 S CB 0.585 64.100 63.200 0.525 0.000 1.008 11 S HN 0.487 nan 8.310 nan 0.000 0.478 12 V N 5.070 125.099 119.914 0.192 0.000 2.407 12 V HA 0.499 4.617 4.120 -0.004 0.000 0.291 12 V C 0.316 176.484 176.094 0.125 0.000 1.018 12 V CA -0.853 61.526 62.300 0.132 0.000 0.842 12 V CB 1.507 33.377 31.823 0.078 0.000 0.996 12 V HN 0.988 nan 8.190 nan 0.000 0.426 13 S N 4.956 120.733 115.700 0.129 0.000 2.592 13 S HA 0.612 5.080 4.470 -0.004 0.000 0.271 13 S C 0.108 174.749 174.600 0.069 0.000 1.326 13 S CA -0.735 57.533 58.200 0.113 0.000 1.024 13 S CB 0.715 64.003 63.200 0.147 0.000 0.921 13 S HN 0.908 nan 8.310 nan 0.000 0.527 14 R N -0.349 120.187 120.500 0.060 0.000 2.754 14 R HA 0.359 4.697 4.340 -0.004 0.000 0.255 14 R C -3.418 172.903 176.300 0.036 0.000 1.723 14 R CA -1.601 54.520 56.100 0.036 0.000 1.596 14 R CB -0.165 30.154 30.300 0.031 0.000 1.424 14 R HN 0.340 nan 8.270 nan 0.000 0.662 15 P HA -0.005 nan 4.420 nan 0.000 0.261 15 P C 0.921 178.237 177.300 0.026 0.000 1.173 15 P CA 1.763 64.886 63.100 0.038 0.000 0.760 15 P CB 0.785 32.512 31.700 0.046 0.000 0.783 16 G N 3.209 112.024 108.800 0.024 0.000 2.179 16 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.260 16 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.260 16 G C 0.687 175.597 174.900 0.015 0.000 0.977 16 G CA -0.188 44.923 45.100 0.018 0.000 0.641 16 G HN 0.580 nan 8.290 nan 0.000 0.533 17 R N -0.185 120.326 120.500 0.019 0.000 2.642 17 R HA 0.490 4.827 4.340 -0.004 0.000 0.435 17 R C 1.048 177.361 176.300 0.021 0.000 1.046 17 R CA 0.446 56.556 56.100 0.017 0.000 1.103 17 R CB 0.778 31.086 30.300 0.014 0.000 1.425 17 R HN 1.487 nan 8.270 nan 0.000 0.586 18 G N 1.205 110.020 108.800 0.024 0.000 2.582 18 G HA2 -0.202 3.756 3.960 -0.004 0.000 0.222 18 G HA3 -0.202 3.756 3.960 -0.004 0.000 0.222 18 G C -0.829 174.093 174.900 0.038 0.000 1.311 18 G CA -0.951 44.165 45.100 0.028 0.000 0.915 18 G HN 0.088 nan 8.290 nan 0.000 0.528 19 E N 1.436 121.661 120.200 0.042 0.000 2.409 19 E HA 0.395 4.743 4.350 -0.004 0.000 0.257 19 E C -1.762 174.882 176.600 0.073 0.000 1.150 19 E CA -1.225 55.208 56.400 0.054 0.000 0.942 19 E CB 0.032 29.763 29.700 0.052 0.000 0.979 19 E HN 0.473 nan 8.360 nan 0.000 0.447 20 P HA 0.073 nan 4.420 nan 0.000 0.269 20 P C -0.198 177.195 177.300 0.155 0.000 1.209 20 P CA -0.227 62.948 63.100 0.124 0.000 0.776 20 P CB 0.525 32.315 31.700 0.151 0.000 0.876 21 R N 2.460 123.049 120.500 0.149 0.000 2.298 21 R HA 0.360 4.698 4.340 -0.004 0.000 0.310 21 R C -1.283 175.174 176.300 0.262 0.000 1.068 21 R CA -0.147 56.047 56.100 0.156 0.000 0.957 21 R CB -0.645 29.707 30.300 0.086 0.000 1.003 21 R HN 0.361 nan 8.270 nan 0.000 0.454 22 F N 6.044 126.071 119.950 0.127 0.000 2.467 22 F HA 0.564 5.089 4.527 -0.003 0.000 0.336 22 F C -1.014 174.902 175.800 0.193 0.000 1.123 22 F CA -1.067 57.055 58.000 0.203 0.000 0.964 22 F CB 0.960 40.133 39.000 0.290 0.000 1.136 22 F HN 0.426 nan 8.300 nan 0.000 0.447 23 I N 5.426 125.772 120.570 -0.374 0.000 2.498 23 I HA 0.667 4.834 4.170 -0.004 0.000 0.290 23 I C -0.867 174.959 176.117 -0.485 0.000 1.032 23 I CA -0.896 60.227 61.300 -0.295 0.000 1.073 23 I CB 1.927 39.831 38.000 -0.161 0.000 1.251 23 I HN 0.724 nan 8.210 nan 0.000 0.426 24 A N 6.186 128.840 122.820 -0.276 0.000 2.371 24 A HA 0.902 5.219 4.320 -0.004 0.000 0.311 24 A C -0.827 176.630 177.584 -0.211 0.000 1.068 24 A CA -0.575 51.273 52.037 -0.315 0.000 0.744 24 A CB 1.725 20.677 19.000 -0.081 0.000 1.239 24 A HN 0.609 nan 8.150 nan 0.000 0.435 25 V N -0.530 119.239 119.914 -0.242 0.000 2.925 25 V HA 1.001 5.119 4.120 -0.004 0.000 0.311 25 V C 0.001 176.024 176.094 -0.118 0.000 1.104 25 V CA -0.120 62.086 62.300 -0.156 0.000 0.954 25 V CB 1.533 33.315 31.823 -0.068 0.000 1.022 25 V HN 1.544 nan 8.190 nan 0.000 0.427 26 G N 1.634 110.231 108.800 -0.339 0.000 2.495 26 G HA2 0.732 4.690 3.960 -0.004 0.000 0.318 26 G HA3 0.732 4.690 3.960 -0.004 0.000 0.318 26 G C -2.067 172.586 174.900 -0.412 0.000 1.257 26 G CA -0.678 44.096 45.100 -0.544 0.000 0.962 26 G HN 0.699 nan 8.290 nan 0.000 0.483 27 Y N 0.065 120.383 120.300 0.031 0.000 2.512 27 Y HA 0.564 5.111 4.550 -0.004 0.000 0.348 27 Y C -0.188 175.932 175.900 0.366 0.000 0.990 27 Y CA -0.834 57.461 58.100 0.325 0.000 1.033 27 Y CB 2.943 41.566 38.460 0.272 0.000 1.259 27 Y HN 0.381 nan 8.280 nan 0.000 0.461 28 V N 3.985 124.199 119.914 0.500 0.000 2.409 28 V HA 0.315 4.433 4.120 -0.004 0.000 0.291 28 V C -0.340 175.949 176.094 0.325 0.000 1.020 28 V CA -0.767 61.693 62.300 0.267 0.000 0.848 28 V CB 0.973 32.830 31.823 0.058 0.000 0.990 28 V HN 0.980 nan 8.190 nan 0.000 0.430 29 D N 3.320 123.876 120.400 0.259 0.000 3.608 29 D HA -0.231 4.407 4.640 -0.004 0.000 0.152 29 D C 0.473 176.948 176.300 0.292 0.000 0.971 29 D CA 1.704 55.842 54.000 0.231 0.000 1.072 29 D CB -0.281 40.679 40.800 0.268 0.000 0.507 29 D HN 0.703 nan 8.370 nan 0.000 0.520 30 D N 0.691 121.296 120.400 0.342 0.000 2.395 30 D HA 0.142 4.780 4.640 -0.004 0.000 0.226 30 D C -0.252 176.475 176.300 0.712 0.000 1.146 30 D CA 0.444 54.703 54.000 0.432 0.000 0.830 30 D CB 0.109 41.054 40.800 0.241 0.000 0.958 30 D HN 0.048 nan 8.370 nan 0.000 0.501 31 T N 0.883 115.833 114.554 0.659 0.000 2.786 31 T HA 0.172 4.520 4.350 -0.004 0.000 0.283 31 T C 0.018 174.916 174.700 0.331 0.000 0.992 31 T CA -0.556 61.842 62.100 0.497 0.000 0.954 31 T CB 2.476 71.600 68.868 0.426 0.000 0.934 31 T HN -0.040 nan 8.240 nan 0.000 0.440 32 Q N 2.331 122.103 119.800 -0.047 0.000 2.327 32 Q HA 0.315 4.653 4.340 -0.004 0.000 0.254 32 Q C -0.175 175.735 176.000 -0.150 0.000 0.952 32 Q CA -0.132 55.324 55.803 -0.577 0.000 0.884 32 Q CB 0.366 28.661 28.738 -0.737 0.000 1.224 32 Q HN 0.825 nan 8.270 nan 0.000 0.422 33 F N 1.941 121.670 119.950 -0.369 0.000 2.876 33 F HA 0.314 4.839 4.527 -0.003 0.000 0.344 33 F C -0.583 175.038 175.800 -0.299 0.000 1.029 33 F CA -0.405 57.341 58.000 -0.423 0.000 1.154 33 F CB 0.302 38.919 39.000 -0.637 0.000 1.040 33 F HN 0.186 nan 8.300 nan 0.000 0.576 34 V N 0.304 119.769 119.914 -0.749 0.000 3.147 34 V HA 0.845 4.963 4.120 -0.004 0.000 0.306 34 V C -0.919 174.995 176.094 -0.300 0.000 1.209 34 V CA -1.177 60.870 62.300 -0.421 0.000 1.023 34 V CB 1.978 33.556 31.823 -0.408 0.000 1.059 34 V HN 0.604 nan 8.190 nan 0.000 0.435 35 R N 1.569 121.997 120.500 -0.120 0.000 2.710 35 R HA 0.844 5.182 4.340 -0.004 0.000 0.270 35 R C -2.348 174.002 176.300 0.085 0.000 1.021 35 R CA -0.659 55.399 56.100 -0.070 0.000 0.889 35 R CB 2.211 32.447 30.300 -0.107 0.000 1.243 35 R HN 0.953 nan 8.270 nan 0.000 0.464 36 F N 1.442 121.352 119.950 -0.066 0.000 2.581 36 F HA 0.442 4.967 4.527 -0.004 0.000 0.311 36 F C -1.836 173.965 175.800 0.002 0.000 1.113 36 F CA -0.650 57.353 58.000 0.006 0.000 0.935 36 F CB 2.439 41.490 39.000 0.085 0.000 1.232 36 F HN 0.740 nan 8.300 nan 0.000 0.445 37 D N 2.666 122.600 120.400 -0.776 0.000 2.575 37 D HA 0.194 4.832 4.640 -0.004 0.000 0.250 37 D C 0.499 176.370 176.300 -0.716 0.000 1.279 37 D CA 0.013 53.715 54.000 -0.497 0.000 0.925 37 D CB 1.945 42.577 40.800 -0.280 0.000 1.261 37 D HN 0.503 nan 8.370 nan 0.000 0.567 38 S N 2.536 118.025 115.700 -0.353 0.000 2.440 38 S HA -0.174 4.294 4.470 -0.004 0.000 0.238 38 S C 1.009 175.554 174.600 -0.092 0.000 1.010 38 S CA 0.902 59.032 58.200 -0.117 0.000 0.972 38 S CB 0.050 63.405 63.200 0.257 0.000 0.774 38 S HN 0.396 nan 8.310 nan 0.000 0.501 39 D N 1.853 122.192 120.400 -0.102 0.000 2.348 39 D HA 0.415 5.053 4.640 -0.004 0.000 0.211 39 D C 0.907 177.152 176.300 -0.092 0.000 0.998 39 D CA 0.610 54.572 54.000 -0.064 0.000 0.873 39 D CB -0.014 40.762 40.800 -0.041 0.000 0.925 39 D HN 0.607 nan 8.370 nan 0.000 0.524 40 A N 0.278 123.004 122.820 -0.157 0.000 2.366 40 A HA 0.505 4.823 4.320 -0.004 0.000 0.249 40 A C 1.501 179.024 177.584 -0.103 0.000 1.084 40 A CA 0.371 52.324 52.037 -0.139 0.000 0.794 40 A CB 0.589 19.476 19.000 -0.187 0.000 1.034 40 A HN 0.132 nan 8.150 nan 0.000 0.491 41 A N 0.688 123.464 122.820 -0.073 0.000 1.929 41 A HA 0.006 4.323 4.320 -0.004 0.000 0.216 41 A C 2.419 179.982 177.584 -0.034 0.000 1.176 41 A CA 2.016 54.026 52.037 -0.045 0.000 0.628 41 A CB -1.099 17.879 19.000 -0.038 0.000 0.816 41 A HN 1.677 nan 8.150 nan 0.000 0.444 42 S N -1.459 114.213 115.700 -0.047 0.000 2.370 42 S HA -0.232 4.236 4.470 -0.004 0.000 0.226 42 S C 0.959 175.574 174.600 0.024 0.000 1.033 42 S CA 1.421 59.607 58.200 -0.023 0.000 1.011 42 S CB -0.384 62.792 63.200 -0.040 0.000 0.852 42 S HN 0.551 nan 8.310 nan 0.000 0.457 43 Q N 0.453 120.266 119.800 0.023 0.000 2.475 43 Q HA -0.134 4.204 4.340 -0.004 0.000 0.280 43 Q C -0.613 175.578 176.000 0.318 0.000 1.234 43 Q CA 1.034 56.936 55.803 0.165 0.000 0.873 43 Q CB -1.578 27.244 28.738 0.139 0.000 1.256 43 Q HN 0.783 nan 8.270 nan 0.000 0.475 44 R N -0.616 120.055 120.500 0.286 0.000 2.808 44 R HA 0.589 4.927 4.340 -0.004 0.000 0.272 44 R C -0.005 176.537 176.300 0.404 0.000 0.995 44 R CA -1.283 54.996 56.100 0.299 0.000 0.917 44 R CB 0.924 31.307 30.300 0.138 0.000 1.217 44 R HN 0.096 nan 8.270 nan 0.000 0.471 45 M N 1.877 121.700 119.600 0.371 0.000 2.219 45 M HA 0.099 4.576 4.480 -0.004 0.000 0.353 45 M C -0.672 175.807 176.300 0.298 0.000 1.304 45 M CA 1.060 56.581 55.300 0.368 0.000 1.115 45 M CB 0.395 33.159 32.600 0.274 0.000 1.664 45 M HN 0.408 nan 8.290 nan 0.000 0.459 46 E N 6.434 126.732 120.200 0.163 0.000 2.227 46 E HA 0.537 4.885 4.350 -0.004 0.000 0.268 46 E C -2.540 174.028 176.600 -0.054 0.000 0.907 46 E CA -2.145 54.214 56.400 -0.069 0.000 0.786 46 E CB 1.242 30.881 29.700 -0.102 0.000 1.191 46 E HN 0.490 nan 8.360 nan 0.000 0.411 47 P HA 0.163 nan 4.420 nan 0.000 0.279 47 P C -0.312 176.901 177.300 -0.145 0.000 1.239 47 P CA -0.343 62.702 63.100 -0.092 0.000 0.789 47 P CB 0.996 32.559 31.700 -0.228 0.000 0.933 48 R N 0.839 121.241 120.500 -0.164 0.000 2.566 48 R HA 0.525 4.863 4.340 -0.004 0.000 0.388 48 R C -0.080 176.094 176.300 -0.211 0.000 0.989 48 R CA -0.301 55.688 56.100 -0.185 0.000 1.164 48 R CB 0.758 30.937 30.300 -0.202 0.000 1.459 48 R HN 0.566 nan 8.270 nan 0.000 0.553 49 A N 1.218 123.858 122.820 -0.300 0.000 2.520 49 A HA 0.573 4.891 4.320 -0.004 0.000 0.298 49 A C -2.143 175.190 177.584 -0.419 0.000 1.051 49 A CA -1.123 50.666 52.037 -0.413 0.000 0.690 49 A CB 1.965 20.489 19.000 -0.793 0.000 1.281 49 A HN -0.170 nan 8.150 nan 0.000 0.402 50 P HA -0.149 nan 4.420 nan 0.000 0.215 50 P C 1.403 178.671 177.300 -0.054 0.000 1.153 50 P CA 1.639 64.681 63.100 -0.097 0.000 0.853 50 P CB -0.206 31.500 31.700 0.010 0.000 0.788 51 W N -0.065 121.249 121.300 0.024 0.000 2.468 51 W HA -0.019 4.639 4.660 -0.004 0.000 0.262 51 W C 1.407 177.946 176.519 0.035 0.000 1.241 51 W CA -0.119 57.239 57.345 0.020 0.000 1.232 51 W CB -1.466 27.988 29.460 -0.010 0.000 1.124 51 W HN -0.106 nan 8.180 nan 0.000 0.597 52 I N 1.675 122.064 120.570 -0.303 0.000 3.226 52 I HA -0.051 4.117 4.170 -0.004 0.000 0.277 52 I C 2.120 178.375 176.117 0.229 0.000 1.243 52 I CA 0.936 62.165 61.300 -0.119 0.000 1.459 52 I CB -0.291 37.519 38.000 -0.317 0.000 1.093 52 I HN -0.129 nan 8.210 nan 0.000 0.453 53 E N 0.307 120.603 120.200 0.161 0.000 2.409 53 E HA -0.254 4.094 4.350 -0.004 0.000 0.198 53 E C 1.715 178.455 176.600 0.233 0.000 1.024 53 E CA 0.928 57.446 56.400 0.197 0.000 0.861 53 E CB -0.128 29.584 29.700 0.021 0.000 0.788 53 E HN 0.721 nan 8.360 nan 0.000 0.521 54 Q N 0.804 120.723 119.800 0.199 0.000 2.378 54 Q HA 0.012 4.350 4.340 -0.004 0.000 0.205 54 Q C 0.314 176.426 176.000 0.186 0.000 0.954 54 Q CA 0.401 56.308 55.803 0.173 0.000 0.901 54 Q CB 0.114 28.943 28.738 0.151 0.000 0.981 54 Q HN 0.019 nan 8.270 nan 0.000 0.483 55 E N 1.956 122.271 120.200 0.191 0.000 2.384 55 E HA 0.151 4.499 4.350 -0.004 0.000 0.266 55 E C 0.264 177.042 176.600 0.296 0.000 1.012 55 E CA 0.487 56.928 56.400 0.068 0.000 0.901 55 E CB 0.848 30.238 29.700 -0.516 0.000 0.967 55 E HN 0.377 nan 8.360 nan 0.000 0.435 56 G N 3.051 111.995 108.800 0.240 0.000 2.653 56 G HA2 0.112 4.070 3.960 -0.004 0.000 0.265 56 G HA3 0.112 4.070 3.960 -0.004 0.000 0.265 56 G C -1.559 173.581 174.900 0.401 0.000 1.237 56 G CA -0.881 44.392 45.100 0.288 0.000 0.946 56 G HN 0.309 nan 8.290 nan 0.000 0.522 57 P HA -0.065 nan 4.420 nan 0.000 0.216 57 P C 1.466 178.934 177.300 0.279 0.000 1.150 57 P CA 1.289 64.581 63.100 0.319 0.000 0.837 57 P CB 0.230 32.049 31.700 0.199 0.000 0.786 58 E N -1.972 118.361 120.200 0.222 0.000 2.150 58 E HA -0.211 4.137 4.350 -0.004 0.000 0.193 58 E C 1.917 178.620 176.600 0.172 0.000 0.985 58 E CA 0.739 57.243 56.400 0.175 0.000 0.814 58 E CB -0.578 29.213 29.700 0.152 0.000 0.752 58 E HN 0.323 nan 8.360 nan 0.000 0.466 59 Y N -0.100 120.237 120.300 0.061 0.000 2.114 59 Y HA -0.257 4.291 4.550 -0.003 0.000 0.284 59 Y C 1.620 177.410 175.900 -0.184 0.000 1.143 59 Y CA 1.707 59.761 58.100 -0.077 0.000 1.135 59 Y CB -0.418 37.910 38.460 -0.220 0.000 0.980 59 Y HN 0.047 nan 8.280 nan 0.000 0.499 60 W N 0.930 122.338 121.300 0.182 0.000 2.358 60 W HA -0.161 4.497 4.660 -0.004 0.000 0.303 60 W C 2.170 178.672 176.519 -0.029 0.000 1.208 60 W CA 1.167 58.541 57.345 0.048 0.000 1.274 60 W CB -0.409 29.133 29.460 0.138 0.000 1.138 60 W HN 0.069 nan 8.180 nan 0.000 0.515 61 D N -0.523 119.996 120.400 0.199 0.000 2.117 61 D HA -0.130 4.508 4.640 -0.004 0.000 0.197 61 D C 2.369 178.682 176.300 0.021 0.000 0.987 61 D CA 1.819 55.886 54.000 0.111 0.000 0.829 61 D CB -1.061 39.800 40.800 0.103 0.000 0.961 61 D HN 0.228 nan 8.370 nan 0.000 0.460 62 G N 0.960 109.738 108.800 -0.036 0.000 2.404 62 G HA2 -0.220 3.737 3.960 -0.004 0.000 0.215 62 G HA3 -0.220 3.737 3.960 -0.004 0.000 0.215 62 G C 1.522 176.322 174.900 -0.167 0.000 1.174 62 G CA 0.404 45.454 45.100 -0.083 0.000 0.780 62 G HN 0.134 nan 8.290 nan 0.000 0.537 63 E N 0.519 120.527 120.200 -0.321 0.000 2.110 63 E HA -0.082 4.266 4.350 -0.004 0.000 0.193 63 E C 2.724 179.216 176.600 -0.180 0.000 0.988 63 E CA 1.248 57.446 56.400 -0.337 0.000 0.804 63 E CB -0.696 28.685 29.700 -0.532 0.000 0.745 63 E HN 0.333 nan 8.360 nan 0.000 0.458 64 T N 1.136 115.645 114.554 -0.075 0.000 2.737 64 T HA -0.146 4.202 4.350 -0.004 0.000 0.265 64 T C 1.952 176.585 174.700 -0.113 0.000 1.038 64 T CA 1.472 63.541 62.100 -0.051 0.000 1.144 64 T CB -0.104 68.805 68.868 0.068 0.000 0.866 64 T HN 0.197 nan 8.240 nan 0.000 0.434 65 R N 1.310 121.768 120.500 -0.069 0.000 2.091 65 R HA -0.094 4.244 4.340 -0.004 0.000 0.238 65 R C 2.186 178.432 176.300 -0.091 0.000 1.136 65 R CA 1.560 57.620 56.100 -0.066 0.000 0.959 65 R CB -0.104 30.175 30.300 -0.035 0.000 0.856 65 R HN 0.299 nan 8.270 nan 0.000 0.437 66 K N -0.019 120.327 120.400 -0.092 0.000 2.097 66 K HA -0.080 4.237 4.320 -0.004 0.000 0.205 66 K C 2.028 178.603 176.600 -0.042 0.000 1.050 66 K CA 1.285 57.544 56.287 -0.046 0.000 0.938 66 K CB -0.169 32.300 32.500 -0.050 0.000 0.718 66 K HN 0.072 nan 8.250 nan 0.000 0.442 67 V N 1.800 121.589 119.914 -0.209 0.000 2.548 67 V HA -0.206 3.911 4.120 -0.004 0.000 0.249 67 V C 1.765 177.640 176.094 -0.364 0.000 1.055 67 V CA 1.662 63.785 62.300 -0.295 0.000 1.065 67 V CB -0.184 31.393 31.823 -0.411 0.000 0.681 67 V HN 0.244 nan 8.190 nan 0.000 0.462 68 K N -0.009 120.160 120.400 -0.385 0.000 2.097 68 K HA -0.056 4.262 4.320 -0.004 0.000 0.205 68 K C 2.228 178.699 176.600 -0.215 0.000 1.050 68 K CA 1.349 57.457 56.287 -0.298 0.000 0.938 68 K CB -0.357 32.040 32.500 -0.172 0.000 0.718 68 K HN 0.537 nan 8.250 nan 0.000 0.442 69 A N 0.870 123.596 122.820 -0.156 0.000 1.930 69 A HA -0.181 4.137 4.320 -0.004 0.000 0.217 69 A C 1.663 179.093 177.584 -0.257 0.000 1.175 69 A CA 1.475 53.412 52.037 -0.168 0.000 0.627 69 A CB -0.656 18.268 19.000 -0.128 0.000 0.815 69 A HN 0.263 nan 8.150 nan 0.000 0.443 70 H N -0.797 118.051 119.070 -0.369 0.000 2.353 70 H HA -0.077 4.477 4.556 -0.003 0.000 0.300 70 H C 2.637 177.473 175.328 -0.820 0.000 1.090 70 H CA 1.655 57.398 56.048 -0.510 0.000 1.327 70 H CB -0.222 29.368 29.762 -0.287 0.000 1.383 70 H HN 0.497 nan 8.280 nan 0.000 0.508 71 S N -0.249 114.945 115.700 -0.843 0.000 2.359 71 S HA -0.209 4.258 4.470 -0.004 0.000 0.224 71 S C 2.016 176.259 174.600 -0.595 0.000 1.035 71 S CA 1.322 58.756 58.200 -1.277 0.000 1.018 71 S CB -0.036 62.775 63.200 -0.648 0.000 0.876 71 S HN 0.383 nan 8.310 nan 0.000 0.448 72 Q N 0.297 119.873 119.800 -0.372 0.000 2.167 72 Q HA -0.025 4.312 4.340 -0.004 0.000 0.202 72 Q C 2.357 178.214 176.000 -0.239 0.000 0.970 72 Q CA 1.574 57.239 55.803 -0.230 0.000 0.855 72 Q CB -1.277 27.364 28.738 -0.161 0.000 0.911 72 Q HN 0.571 nan 8.270 nan 0.000 0.438 73 T N 0.217 114.556 114.554 -0.358 0.000 2.746 73 T HA -0.130 4.218 4.350 -0.004 0.000 0.267 73 T C 1.493 176.043 174.700 -0.250 0.000 1.039 73 T CA 1.513 63.404 62.100 -0.348 0.000 1.142 73 T CB -0.297 68.259 68.868 -0.520 0.000 0.866 73 T HN 0.516 nan 8.240 nan 0.000 0.444 74 H N 0.041 119.062 119.070 -0.081 0.000 2.495 74 H HA 0.158 4.712 4.556 -0.004 0.000 0.287 74 H C 2.536 177.886 175.328 0.036 0.000 1.033 74 H CA 0.574 56.648 56.048 0.043 0.000 1.307 74 H CB 0.160 30.023 29.762 0.169 0.000 1.401 74 H HN 0.147 nan 8.280 nan 0.000 0.555 75 R N 0.875 121.397 120.500 0.036 0.000 2.066 75 R HA -0.106 4.232 4.340 -0.004 0.000 0.232 75 R C 1.856 178.165 176.300 0.015 0.000 1.131 75 R CA 1.234 57.357 56.100 0.040 0.000 0.955 75 R CB -0.259 30.036 30.300 -0.008 0.000 0.851 75 R HN 0.138 nan 8.270 nan 0.000 0.432 76 V N 2.024 121.922 119.914 -0.026 0.000 2.343 76 V HA -0.245 3.873 4.120 -0.004 0.000 0.247 76 V C 1.719 177.778 176.094 -0.058 0.000 1.051 76 V CA 2.128 64.400 62.300 -0.047 0.000 1.036 76 V CB -0.526 31.259 31.823 -0.063 0.000 0.654 76 V HN 0.395 nan 8.190 nan 0.000 0.451 77 D N 0.046 120.438 120.400 -0.013 0.000 2.149 77 D HA -0.168 4.470 4.640 -0.004 0.000 0.198 77 D C 2.131 178.362 176.300 -0.114 0.000 0.990 77 D CA 1.224 55.195 54.000 -0.049 0.000 0.839 77 D CB -0.289 40.580 40.800 0.115 0.000 0.948 77 D HN 0.348 nan 8.370 nan 0.000 0.460 78 L N 0.530 121.750 121.223 -0.004 0.000 2.042 78 L HA -0.128 4.210 4.340 -0.004 0.000 0.210 78 L C 2.586 179.418 176.870 -0.062 0.000 1.076 78 L CA 1.558 56.411 54.840 0.022 0.000 0.749 78 L CB -0.647 41.485 42.059 0.121 0.000 0.893 78 L HN 0.102 nan 8.230 nan 0.000 0.432 79 G N -1.276 107.481 108.800 -0.071 0.000 2.402 79 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.216 79 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.216 79 G C 1.560 176.336 174.900 -0.206 0.000 1.162 79 G CA 1.196 46.237 45.100 -0.098 0.000 0.777 79 G HN 0.289 nan 8.290 nan 0.000 0.539 80 T N 1.433 115.805 114.554 -0.304 0.000 2.708 80 T HA -0.058 4.290 4.350 -0.004 0.000 0.266 80 T C 2.430 176.654 174.700 -0.793 0.000 1.037 80 T CA 1.014 62.782 62.100 -0.555 0.000 1.146 80 T CB -0.217 68.289 68.868 -0.604 0.000 0.865 80 T HN 0.146 nan 8.240 nan 0.000 0.435 81 L N 0.435 121.259 121.223 -0.665 0.000 2.093 81 L HA -0.014 4.324 4.340 -0.004 0.000 0.208 81 L C 2.864 179.549 176.870 -0.309 0.000 1.085 81 L CA 1.115 55.559 54.840 -0.660 0.000 0.755 81 L CB -0.475 40.921 42.059 -1.106 0.000 0.904 81 L HN 0.136 nan 8.230 nan 0.000 0.435 82 R N 0.339 120.707 120.500 -0.219 0.000 2.091 82 R HA -0.162 4.176 4.340 -0.004 0.000 0.238 82 R C 2.185 178.458 176.300 -0.045 0.000 1.136 82 R CA 1.622 57.672 56.100 -0.083 0.000 0.959 82 R CB -0.457 29.807 30.300 -0.061 0.000 0.856 82 R HN 0.416 nan 8.270 nan 0.000 0.437 83 G N -0.307 108.421 108.800 -0.120 0.000 2.404 83 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.215 83 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.215 83 G C 1.017 175.922 174.900 0.009 0.000 1.174 83 G CA 0.405 45.465 45.100 -0.066 0.000 0.780 83 G HN 0.282 nan 8.290 nan 0.000 0.537 84 Y N -0.070 120.106 120.300 -0.207 0.000 2.207 84 Y HA -0.049 4.496 4.550 -0.008 0.000 0.287 84 Y C 1.997 177.650 175.900 -0.412 0.000 1.156 84 Y CA 0.102 57.991 58.100 -0.351 0.000 1.182 84 Y CB -0.706 37.437 38.460 -0.528 0.000 0.979 84 Y HN 0.309 nan 8.280 nan 0.000 0.521 85 Y N -0.349 120.010 120.300 0.099 0.000 2.493 85 Y HA 0.145 4.694 4.550 -0.001 0.000 0.275 85 Y C 0.948 176.880 175.900 0.052 0.000 1.183 85 Y CA -0.474 57.674 58.100 0.081 0.000 1.258 85 Y CB -0.587 37.942 38.460 0.115 0.000 1.108 85 Y HN 0.064 nan 8.280 nan 0.000 0.521 86 N N 1.552 120.326 118.700 0.122 0.000 2.714 86 N HA -0.248 4.490 4.740 -0.004 0.000 0.252 86 N C -0.780 174.787 175.510 0.096 0.000 1.014 86 N CA 0.602 53.703 53.050 0.085 0.000 0.735 86 N CB -0.742 37.788 38.487 0.071 0.000 0.924 86 N HN 0.502 nan 8.380 nan 0.000 0.540 87 Q N -0.365 119.492 119.800 0.095 0.000 2.205 87 Q HA 0.452 4.790 4.340 -0.004 0.000 0.249 87 Q C 0.545 176.594 176.000 0.082 0.000 0.948 87 Q CA -0.435 55.422 55.803 0.090 0.000 0.895 87 Q CB 1.118 29.883 28.738 0.044 0.000 1.249 87 Q HN 0.504 nan 8.270 nan 0.000 0.458 88 S N 0.232 115.995 115.700 0.105 0.000 2.608 88 S HA 0.041 4.509 4.470 -0.004 0.000 0.261 88 S C 0.376 175.040 174.600 0.108 0.000 1.314 88 S CA -0.379 57.875 58.200 0.090 0.000 0.992 88 S CB 0.638 63.886 63.200 0.081 0.000 0.935 88 S HN 0.664 nan 8.310 nan 0.000 0.564 89 E N 0.391 120.638 120.200 0.080 0.000 2.479 89 E HA 0.156 4.504 4.350 -0.004 0.000 0.193 89 E C 1.653 178.302 176.600 0.082 0.000 1.049 89 E CA 0.387 56.835 56.400 0.081 0.000 0.870 89 E CB -0.063 29.668 29.700 0.051 0.000 0.944 89 E HN 0.757 nan 8.360 nan 0.000 0.492 90 A N 1.413 124.279 122.820 0.077 0.000 2.030 90 A HA 0.166 4.484 4.320 -0.004 0.000 0.215 90 A C 1.459 179.069 177.584 0.043 0.000 1.164 90 A CA 0.640 52.709 52.037 0.053 0.000 0.697 90 A CB -0.079 18.944 19.000 0.038 0.000 0.827 90 A HN 0.219 nan 8.150 nan 0.000 0.457 91 G N -0.499 108.339 108.800 0.064 0.000 2.476 91 G HA2 0.415 4.373 3.960 -0.004 0.000 0.286 91 G HA3 0.415 4.373 3.960 -0.004 0.000 0.286 91 G C -0.059 174.768 174.900 -0.123 0.000 1.177 91 G CA 0.368 45.440 45.100 -0.047 0.000 0.870 91 G HN 0.278 nan 8.290 nan 0.000 0.528 92 S N -0.101 115.450 115.700 -0.248 0.000 2.537 92 S HA 0.544 5.012 4.470 -0.004 0.000 0.275 92 S C -0.429 173.882 174.600 -0.483 0.000 1.272 92 S CA -0.564 57.514 58.200 -0.202 0.000 1.050 92 S CB 0.315 63.445 63.200 -0.117 0.000 0.961 92 S HN 0.621 nan 8.310 nan 0.000 0.496 93 H N 0.862 119.937 119.070 0.009 0.000 2.894 93 H HA 0.583 5.138 4.556 -0.002 0.000 0.368 93 H C -0.659 174.676 175.328 0.012 0.000 1.181 93 H CA -0.645 55.379 56.048 -0.040 0.000 1.146 93 H CB 2.087 31.861 29.762 0.019 0.000 1.839 93 H HN 0.534 nan 8.280 nan 0.000 0.557 94 T N 1.498 116.100 114.554 0.080 0.000 2.848 94 T HA 0.442 4.790 4.350 -0.004 0.000 0.285 94 T C -0.920 173.902 174.700 0.202 0.000 0.995 94 T CA -0.686 61.480 62.100 0.109 0.000 0.970 94 T CB 1.240 70.126 68.868 0.029 0.000 0.976 94 T HN 0.199 nan 8.240 nan 0.000 0.441 95 V N 3.767 123.833 119.914 0.253 0.000 2.459 95 V HA 0.500 4.617 4.120 -0.004 0.000 0.295 95 V C -0.363 175.844 176.094 0.189 0.000 1.029 95 V CA -0.688 61.777 62.300 0.275 0.000 0.874 95 V CB 1.762 33.743 31.823 0.264 0.000 0.985 95 V HN 0.825 nan 8.190 nan 0.000 0.438 96 Q N 3.563 123.463 119.800 0.167 0.000 2.394 96 Q HA 0.715 5.053 4.340 -0.004 0.000 0.273 96 Q C -0.769 175.245 176.000 0.024 0.000 1.089 96 Q CA -0.756 55.114 55.803 0.110 0.000 0.812 96 Q CB 3.225 32.035 28.738 0.120 0.000 1.353 96 Q HN 0.664 nan 8.270 nan 0.000 0.438 97 R N 2.241 122.724 120.500 -0.029 0.000 2.651 97 R HA 0.613 4.951 4.340 -0.004 0.000 0.278 97 R C -1.806 174.527 176.300 0.054 0.000 1.010 97 R CA -0.581 55.384 56.100 -0.224 0.000 0.896 97 R CB 1.770 31.677 30.300 -0.655 0.000 1.211 97 R HN 0.622 nan 8.270 nan 0.000 0.456 98 M N 4.701 124.301 119.600 -0.001 0.000 2.378 98 M HA 0.385 4.863 4.480 -0.004 0.000 0.289 98 M C -2.121 174.244 176.300 0.108 0.000 1.136 98 M CA -0.602 54.667 55.300 -0.051 0.000 0.917 98 M CB 1.992 34.541 32.600 -0.085 0.000 1.669 98 M HN 0.728 nan 8.290 nan 0.000 0.461 99 Y N 1.207 121.578 120.300 0.117 0.000 2.638 99 Y HA 0.926 5.474 4.550 -0.004 0.000 0.335 99 Y C -0.521 175.569 175.900 0.316 0.000 1.155 99 Y CA -0.399 57.880 58.100 0.298 0.000 1.046 99 Y CB 1.034 39.775 38.460 0.467 0.000 1.303 99 Y HN 0.994 nan 8.280 nan 0.000 0.460 100 G N -0.613 108.605 108.800 0.697 0.000 2.333 100 G HA2 0.478 4.436 3.960 -0.004 0.000 0.288 100 G HA3 0.478 4.436 3.960 -0.004 0.000 0.288 100 G C -1.583 173.638 174.900 0.535 0.000 1.286 100 G CA -0.397 45.034 45.100 0.552 0.000 0.865 100 G HN 1.712 nan 8.290 nan 0.000 0.506 101 c N -1.113 117.729 118.600 0.403 0.000 3.090 101 c HA 0.906 5.473 4.570 -0.004 0.000 0.305 101 c C -1.436 172.800 174.090 0.244 0.000 1.292 101 c CA -1.188 55.357 56.329 0.360 0.000 1.482 101 c CB 1.680 44.391 42.510 0.335 0.000 1.897 101 c HN 0.759 nan 8.230 nan 0.000 0.469 102 D N 0.834 121.317 120.400 0.138 0.000 2.350 102 D HA 0.707 5.345 4.640 -0.004 0.000 0.245 102 D C -0.305 175.964 176.300 -0.052 0.000 1.036 102 D CA -0.087 53.946 54.000 0.056 0.000 0.848 102 D CB 2.149 42.980 40.800 0.052 0.000 1.307 102 D HN 0.972 nan 8.370 nan 0.000 0.469 103 V N -1.444 118.471 119.914 0.002 0.000 2.914 103 V HA 0.971 5.089 4.120 -0.004 0.000 0.314 103 V C 0.525 176.652 176.094 0.055 0.000 1.084 103 V CA -0.814 61.500 62.300 0.022 0.000 0.963 103 V CB 1.561 33.424 31.823 0.066 0.000 1.025 103 V HN 0.497 nan 8.190 nan 0.000 0.432 104 G N 1.042 109.890 108.800 0.079 0.000 2.525 104 G HA2 0.410 4.368 3.960 -0.004 0.000 0.287 104 G HA3 0.410 4.368 3.960 -0.004 0.000 0.287 104 G C 0.786 175.809 174.900 0.206 0.000 1.350 104 G CA 0.122 45.276 45.100 0.091 0.000 1.039 104 G HN 0.979 nan 8.290 nan 0.000 0.513 105 S N 0.329 116.124 115.700 0.158 0.000 2.419 105 S HA -0.130 4.338 4.470 -0.004 0.000 0.235 105 S C 1.690 176.423 174.600 0.221 0.000 1.019 105 S CA 1.629 59.952 58.200 0.205 0.000 0.982 105 S CB -0.190 63.066 63.200 0.094 0.000 0.789 105 S HN 0.767 nan 8.310 nan 0.000 0.490 106 D N -1.213 119.287 120.400 0.166 0.000 2.328 106 D HA -0.059 4.579 4.640 -0.004 0.000 0.226 106 D C -0.230 176.209 176.300 0.232 0.000 1.066 106 D CA -0.217 53.841 54.000 0.096 0.000 0.861 106 D CB -0.563 40.272 40.800 0.059 0.000 0.912 106 D HN 0.350 nan 8.370 nan 0.000 0.521 107 W N 0.850 122.182 121.300 0.053 0.000 3.834 107 W HA -0.253 4.405 4.660 -0.003 0.000 0.320 107 W C -0.195 176.356 176.519 0.052 0.000 1.201 107 W CA -0.452 56.926 57.345 0.055 0.000 0.701 107 W CB -2.567 26.906 29.460 0.023 0.000 2.264 107 W HN 0.107 nan 8.180 nan 0.000 1.413 108 R N 0.086 120.731 120.500 0.242 0.000 2.536 108 R HA 0.443 4.781 4.340 -0.004 0.000 0.279 108 R C 0.326 176.728 176.300 0.171 0.000 1.001 108 R CA -1.217 54.994 56.100 0.185 0.000 1.027 108 R CB 0.554 30.938 30.300 0.140 0.000 1.096 108 R HN -0.144 nan 8.270 nan 0.000 0.502 109 F N 2.452 122.434 119.950 0.053 0.000 2.604 109 F HA -0.127 4.398 4.527 -0.004 0.000 0.393 109 F C 0.556 176.376 175.800 0.033 0.000 1.043 109 F CA 0.376 58.398 58.000 0.036 0.000 1.227 109 F CB 0.450 39.459 39.000 0.014 0.000 1.016 109 F HN 0.412 nan 8.300 nan 0.000 0.556 110 L N 5.353 126.061 121.223 -0.858 0.000 2.586 110 L HA 0.440 4.778 4.340 -0.004 0.000 0.204 110 L C 0.071 176.355 176.870 -0.977 0.000 1.053 110 L CA 0.643 55.091 54.840 -0.654 0.000 0.856 110 L CB -0.120 41.763 42.059 -0.293 0.000 1.192 110 L HN 0.727 nan 8.230 nan 0.000 0.484 111 R N -1.416 118.383 120.500 -1.167 0.000 2.663 111 R HA 0.566 4.904 4.340 -0.004 0.000 0.267 111 R C -1.320 174.724 176.300 -0.426 0.000 1.038 111 R CA -0.246 55.409 56.100 -0.742 0.000 0.886 111 R CB 1.439 31.473 30.300 -0.444 0.000 1.249 111 R HN 0.161 nan 8.270 nan 0.000 0.463 112 G N 1.582 110.301 108.800 -0.135 0.000 2.519 112 G HA2 0.666 4.624 3.960 -0.004 0.000 0.307 112 G HA3 0.666 4.624 3.960 -0.004 0.000 0.307 112 G C -1.918 172.865 174.900 -0.195 0.000 1.266 112 G CA -0.342 44.829 45.100 0.118 0.000 0.970 112 G HN 0.350 nan 8.290 nan 0.000 0.481 113 Y N -0.057 120.412 120.300 0.281 0.000 2.524 113 Y HA 0.637 5.184 4.550 -0.004 0.000 0.347 113 Y C -0.254 175.895 175.900 0.414 0.000 1.005 113 Y CA -1.076 57.192 58.100 0.279 0.000 1.025 113 Y CB 2.690 41.278 38.460 0.214 0.000 1.275 113 Y HN 0.654 nan 8.280 nan 0.000 0.460 114 H N 3.002 122.345 119.070 0.455 0.000 3.298 114 H HA 0.260 4.814 4.556 -0.004 0.000 0.328 114 H C -1.899 173.748 175.328 0.531 0.000 1.278 114 H CA -0.446 55.887 56.048 0.476 0.000 1.609 114 H CB 1.194 31.187 29.762 0.385 0.000 2.082 114 H HN 0.966 nan 8.280 nan 0.000 0.465 115 Q N 3.936 123.883 119.800 0.246 0.000 2.511 115 Q HA 0.452 4.789 4.340 -0.004 0.000 0.289 115 Q C -1.718 174.464 176.000 0.304 0.000 1.021 115 Q CA -1.107 54.936 55.803 0.399 0.000 0.785 115 Q CB 2.781 31.739 28.738 0.368 0.000 1.472 115 Q HN 0.386 nan 8.270 nan 0.000 0.411 116 Y N -0.637 119.828 120.300 0.275 0.000 2.570 116 Y HA 0.824 5.373 4.550 -0.002 0.000 0.345 116 Y C -0.584 175.490 175.900 0.291 0.000 1.014 116 Y CA -1.025 57.234 58.100 0.267 0.000 1.063 116 Y CB 2.879 41.537 38.460 0.331 0.000 1.272 116 Y HN 0.886 nan 8.280 nan 0.000 0.477 117 A N 1.482 124.557 122.820 0.424 0.000 2.475 117 A HA 0.677 4.995 4.320 -0.004 0.000 0.301 117 A C -2.524 175.269 177.584 0.348 0.000 1.059 117 A CA -0.624 51.622 52.037 0.348 0.000 0.710 117 A CB 1.277 20.414 19.000 0.228 0.000 1.288 117 A HN 0.624 nan 8.150 nan 0.000 0.408 118 Y N 1.332 121.721 120.300 0.149 0.000 2.350 118 Y HA 0.443 4.992 4.550 -0.002 0.000 0.338 118 Y C -0.217 175.706 175.900 0.039 0.000 0.961 118 Y CA -1.013 57.117 58.100 0.050 0.000 1.100 118 Y CB 1.166 39.602 38.460 -0.041 0.000 1.179 118 Y HN 0.886 nan 8.280 nan 0.000 0.454 119 D N 4.482 124.671 120.400 -0.353 0.000 2.708 119 D HA -0.188 4.449 4.640 -0.004 0.000 0.236 119 D C 1.177 177.406 176.300 -0.118 0.000 1.146 119 D CA 1.960 55.775 54.000 -0.308 0.000 0.662 119 D CB -1.159 39.355 40.800 -0.476 0.000 1.059 119 D HN 1.267 nan 8.370 nan 0.000 0.428 120 G N -0.842 107.943 108.800 -0.026 0.000 2.179 120 G HA2 -0.353 3.605 3.960 -0.004 0.000 0.260 120 G HA3 -0.353 3.605 3.960 -0.004 0.000 0.260 120 G C 0.240 175.167 174.900 0.044 0.000 0.977 120 G CA 0.744 45.852 45.100 0.013 0.000 0.641 120 G HN 0.495 nan 8.290 nan 0.000 0.533 121 K N 0.587 121.030 120.400 0.072 0.000 2.316 121 K HA 0.396 4.714 4.320 -0.004 0.000 0.251 121 K C -0.809 175.901 176.600 0.183 0.000 0.934 121 K CA -1.131 55.218 56.287 0.103 0.000 0.802 121 K CB 1.389 33.935 32.500 0.077 0.000 1.171 121 K HN 0.028 nan 8.250 nan 0.000 0.426 122 D N 1.586 122.091 120.400 0.174 0.000 2.583 122 D HA -0.136 4.502 4.640 -0.004 0.000 0.232 122 D C 0.057 176.524 176.300 0.278 0.000 1.128 122 D CA 0.922 55.053 54.000 0.219 0.000 0.859 122 D CB 0.400 41.300 40.800 0.166 0.000 1.169 122 D HN 0.514 nan 8.370 nan 0.000 0.481 123 Y N 3.176 123.596 120.300 0.201 0.000 2.569 123 Y HA 0.372 4.919 4.550 -0.005 0.000 0.278 123 Y C 0.211 176.182 175.900 0.119 0.000 1.130 123 Y CA 0.099 58.303 58.100 0.174 0.000 1.280 123 Y CB 0.654 39.234 38.460 0.200 0.000 1.379 123 Y HN 0.424 nan 8.280 nan 0.000 0.508 124 I N 0.690 121.350 120.570 0.149 0.000 2.841 124 I HA 0.656 4.824 4.170 -0.004 0.000 0.298 124 I C -1.878 174.493 176.117 0.424 0.000 1.304 124 I CA -0.972 60.385 61.300 0.096 0.000 1.019 124 I CB 2.062 39.956 38.000 -0.176 0.000 1.282 124 I HN 0.158 nan 8.210 nan 0.000 0.432 125 A N 6.049 129.163 122.820 0.490 0.000 2.486 125 A HA 0.665 4.983 4.320 -0.004 0.000 0.300 125 A C -1.846 176.095 177.584 0.594 0.000 1.048 125 A CA -0.522 51.854 52.037 0.564 0.000 0.696 125 A CB 1.678 20.899 19.000 0.369 0.000 1.278 125 A HN 0.637 nan 8.150 nan 0.000 0.405 126 L N 1.853 123.370 121.223 0.490 0.000 2.360 126 L HA 0.365 4.703 4.340 -0.004 0.000 0.276 126 L C 0.415 177.294 176.870 0.016 0.000 1.121 126 L CA 0.326 55.136 54.840 -0.050 0.000 0.845 126 L CB 0.142 42.099 42.059 -0.170 0.000 1.143 126 L HN 0.698 nan 8.230 nan 0.000 0.452 127 K N 3.319 123.677 120.400 -0.071 0.000 2.180 127 K HA 0.013 4.331 4.320 -0.004 0.000 0.251 127 K C 0.872 177.445 176.600 -0.046 0.000 1.014 127 K CA 0.027 56.303 56.287 -0.018 0.000 0.913 127 K CB 0.538 33.026 32.500 -0.020 0.000 1.008 127 K HN 0.710 nan 8.250 nan 0.000 0.490 128 E N 1.339 121.522 120.200 -0.028 0.000 2.219 128 E HA -0.250 4.098 4.350 -0.004 0.000 0.198 128 E C 0.927 177.510 176.600 -0.028 0.000 0.998 128 E CA 1.911 58.282 56.400 -0.048 0.000 0.818 128 E CB 0.058 29.732 29.700 -0.044 0.000 0.741 128 E HN 0.611 nan 8.360 nan 0.000 0.477 129 D N 0.217 120.597 120.400 -0.033 0.000 2.378 129 D HA -0.180 4.458 4.640 -0.004 0.000 0.222 129 D C 1.082 177.349 176.300 -0.056 0.000 0.980 129 D CA 0.501 54.484 54.000 -0.029 0.000 0.907 129 D CB -0.371 40.411 40.800 -0.030 0.000 0.899 129 D HN 0.413 nan 8.370 nan 0.000 0.527 130 L N -1.678 119.490 121.223 -0.093 0.000 4.232 130 L HA -0.309 4.028 4.340 -0.004 0.000 0.415 130 L C 1.072 177.825 176.870 -0.195 0.000 1.168 130 L CA 0.626 55.381 54.840 -0.143 0.000 0.966 130 L CB -1.499 40.511 42.059 -0.082 0.000 2.052 130 L HN 0.214 nan 8.230 nan 0.000 0.887 131 R N -1.160 119.220 120.500 -0.200 0.000 2.507 131 R HA 0.188 4.526 4.340 -0.004 0.000 0.230 131 R C 0.691 176.856 176.300 -0.224 0.000 0.897 131 R CA 0.768 56.766 56.100 -0.170 0.000 1.006 131 R CB 0.984 31.239 30.300 -0.076 0.000 1.341 131 R HN 0.436 nan 8.270 nan 0.000 0.604 132 S N -0.814 114.722 115.700 -0.274 0.000 2.634 132 S HA 0.564 5.031 4.470 -0.004 0.000 0.296 132 S C -1.174 173.229 174.600 -0.329 0.000 1.104 132 S CA -0.904 57.169 58.200 -0.212 0.000 0.920 132 S CB 1.405 64.581 63.200 -0.040 0.000 1.111 132 S HN 0.173 nan 8.310 nan 0.000 0.493 133 W N 0.354 121.710 121.300 0.093 0.000 2.606 133 W HA 0.557 5.217 4.660 -0.001 0.000 0.332 133 W C -0.370 176.181 176.519 0.053 0.000 1.052 133 W CA -0.601 56.806 57.345 0.103 0.000 1.223 133 W CB 1.987 31.513 29.460 0.110 0.000 1.383 133 W HN 0.532 nan 8.180 nan 0.000 0.524 134 T N 2.820 117.567 114.554 0.322 0.000 2.770 134 T HA 0.589 4.937 4.350 -0.004 0.000 0.297 134 T C -0.278 174.491 174.700 0.114 0.000 0.997 134 T CA -0.408 61.795 62.100 0.173 0.000 0.949 134 T CB 0.481 69.441 68.868 0.152 0.000 0.941 134 T HN 0.468 nan 8.240 nan 0.000 0.457 135 A N 2.294 125.119 122.820 0.008 0.000 2.288 135 A HA 0.749 5.067 4.320 -0.004 0.000 0.320 135 A C 1.339 178.850 177.584 -0.122 0.000 1.217 135 A CA -0.649 51.303 52.037 -0.143 0.000 0.840 135 A CB 0.593 19.449 19.000 -0.240 0.000 1.179 135 A HN 0.912 nan 8.150 nan 0.000 0.504 136 A N 2.259 124.991 122.820 -0.148 0.000 2.015 136 A HA 0.255 4.573 4.320 -0.004 0.000 0.219 136 A C 0.779 178.339 177.584 -0.041 0.000 1.163 136 A CA 1.988 53.992 52.037 -0.054 0.000 0.646 136 A CB -0.426 18.578 19.000 0.006 0.000 0.806 136 A HN 0.983 nan 8.150 nan 0.000 0.448 137 D N -4.900 115.439 120.400 -0.102 0.000 3.182 137 D HA 0.176 4.813 4.640 -0.004 0.000 0.352 137 D C 0.479 176.688 176.300 -0.152 0.000 1.421 137 D CA -0.582 53.379 54.000 -0.065 0.000 0.912 137 D CB -0.468 40.358 40.800 0.043 0.000 1.461 137 D HN -0.183 nan 8.370 nan 0.000 0.548 138 M N 0.053 119.572 119.600 -0.135 0.000 2.159 138 M HA 0.094 4.572 4.480 -0.004 0.000 0.263 138 M C 2.054 178.152 176.300 -0.338 0.000 1.063 138 M CA 1.996 57.173 55.300 -0.205 0.000 1.110 138 M CB -1.557 30.950 32.600 -0.156 0.000 1.374 138 M HN 0.662 nan 8.290 nan 0.000 0.411 139 A N 0.244 122.850 122.820 -0.358 0.000 1.877 139 A HA -0.001 4.317 4.320 -0.004 0.000 0.216 139 A C 2.415 179.720 177.584 -0.464 0.000 1.186 139 A CA 2.170 53.892 52.037 -0.524 0.000 0.620 139 A CB -0.984 17.731 19.000 -0.475 0.000 0.822 139 A HN 0.468 nan 8.150 nan 0.000 0.443 140 A N -1.407 121.120 122.820 -0.488 0.000 2.019 140 A HA -0.156 4.162 4.320 -0.004 0.000 0.219 140 A C 2.077 179.284 177.584 -0.628 0.000 1.164 140 A CA 1.556 53.098 52.037 -0.825 0.000 0.644 140 A CB -0.412 18.022 19.000 -0.944 0.000 0.805 140 A HN 0.504 nan 8.150 nan 0.000 0.449 141 Q N -0.495 118.993 119.800 -0.521 0.000 2.167 141 Q HA -0.111 4.227 4.340 -0.004 0.000 0.202 141 Q C 2.117 177.670 176.000 -0.746 0.000 0.970 141 Q CA 1.922 57.362 55.803 -0.606 0.000 0.855 141 Q CB -0.787 27.683 28.738 -0.446 0.000 0.911 141 Q HN 0.682 nan 8.270 nan 0.000 0.438 142 T N 0.546 114.751 114.554 -0.581 0.000 2.777 142 T HA -0.095 4.252 4.350 -0.004 0.000 0.266 142 T C 1.891 176.306 174.700 -0.474 0.000 1.040 142 T CA 1.736 63.543 62.100 -0.488 0.000 1.141 142 T CB -0.266 68.215 68.868 -0.646 0.000 0.868 142 T HN 0.308 nan 8.240 nan 0.000 0.444 143 T N 1.667 115.881 114.554 -0.567 0.000 2.708 143 T HA -0.087 4.261 4.350 -0.004 0.000 0.266 143 T C 1.968 176.093 174.700 -0.958 0.000 1.037 143 T CA 1.301 62.928 62.100 -0.788 0.000 1.146 143 T CB -0.189 68.156 68.868 -0.872 0.000 0.865 143 T HN 0.408 nan 8.240 nan 0.000 0.435 144 K N 0.289 120.210 120.400 -0.797 0.000 2.032 144 K HA -0.192 4.125 4.320 -0.004 0.000 0.209 144 K C 2.072 178.487 176.600 -0.308 0.000 1.048 144 K CA 1.706 57.619 56.287 -0.622 0.000 0.927 144 K CB -0.225 31.998 32.500 -0.462 0.000 0.712 144 K HN 0.589 nan 8.250 nan 0.000 0.441 145 H N -0.431 118.493 119.070 -0.243 0.000 2.389 145 H HA -0.086 4.467 4.556 -0.005 0.000 0.299 145 H C 2.171 177.429 175.328 -0.118 0.000 1.081 145 H CA 1.312 57.274 56.048 -0.143 0.000 1.345 145 H CB 0.160 29.840 29.762 -0.137 0.000 1.393 145 H HN 0.212 nan 8.280 nan 0.000 0.520 146 K N 0.479 120.846 120.400 -0.056 0.000 2.025 146 K HA -0.165 4.153 4.320 -0.004 0.000 0.207 146 K C 1.473 178.151 176.600 0.130 0.000 1.049 146 K CA 1.347 57.630 56.287 -0.007 0.000 0.933 146 K CB 0.009 32.461 32.500 -0.081 0.000 0.714 146 K HN 0.275 nan 8.250 nan 0.000 0.438 147 W N 1.867 123.048 121.300 -0.199 0.000 2.467 147 W HA -0.011 4.647 4.660 -0.004 0.000 0.275 147 W C 1.733 178.201 176.519 -0.085 0.000 1.239 147 W CA 0.531 57.755 57.345 -0.202 0.000 1.266 147 W CB -0.478 28.688 29.460 -0.489 0.000 1.112 147 W HN 0.288 nan 8.180 nan 0.000 0.576 148 E N -0.001 120.286 120.200 0.145 0.000 2.072 148 E HA -0.081 4.267 4.350 -0.004 0.000 0.190 148 E C 2.371 178.854 176.600 -0.195 0.000 0.982 148 E CA 1.236 57.672 56.400 0.059 0.000 0.803 148 E CB -0.409 29.361 29.700 0.116 0.000 0.755 148 E HN 0.074 nan 8.360 nan 0.000 0.453 149 A N 1.292 124.057 122.820 -0.091 0.000 1.978 149 A HA -0.081 4.237 4.320 -0.004 0.000 0.220 149 A C 2.169 179.682 177.584 -0.119 0.000 1.170 149 A CA 1.674 53.645 52.037 -0.110 0.000 0.636 149 A CB -0.313 18.677 19.000 -0.017 0.000 0.810 149 A HN 0.254 nan 8.150 nan 0.000 0.448 150 A N -2.050 120.738 122.820 -0.053 0.000 2.423 150 A HA 0.339 4.657 4.320 -0.004 0.000 0.246 150 A C 0.411 178.046 177.584 0.084 0.000 1.278 150 A CA 0.044 52.106 52.037 0.043 0.000 0.903 150 A CB -0.498 18.536 19.000 0.057 0.000 0.997 150 A HN 0.550 nan 8.150 nan 0.000 0.510 151 H N -1.152 117.973 119.070 0.092 0.000 2.604 151 H HA -0.142 4.412 4.556 -0.003 0.000 0.321 151 H C 1.220 176.584 175.328 0.060 0.000 1.132 151 H CA 0.617 56.718 56.048 0.087 0.000 1.129 151 H CB -1.877 27.914 29.762 0.048 0.000 1.526 151 H HN 0.294 nan 8.280 nan 0.000 0.415 152 V N 0.064 120.043 119.914 0.107 0.000 2.307 152 V HA -0.268 3.850 4.120 -0.004 0.000 0.245 152 V C 2.633 178.773 176.094 0.078 0.000 1.045 152 V CA 2.110 64.414 62.300 0.007 0.000 1.024 152 V CB -0.612 31.087 31.823 -0.207 0.000 0.651 152 V HN 0.722 nan 8.190 nan 0.000 0.449 153 A N -0.023 122.940 122.820 0.238 0.000 1.908 153 A HA -0.274 4.044 4.320 -0.004 0.000 0.218 153 A C 2.096 179.666 177.584 -0.024 0.000 1.181 153 A CA 2.135 54.198 52.037 0.042 0.000 0.627 153 A CB -0.514 18.430 19.000 -0.092 0.000 0.818 153 A HN 0.586 nan 8.150 nan 0.000 0.445 154 E N -0.619 119.605 120.200 0.040 0.000 2.077 154 E HA -0.218 4.130 4.350 -0.004 0.000 0.193 154 E C 2.181 178.773 176.600 -0.012 0.000 0.989 154 E CA 1.541 57.950 56.400 0.015 0.000 0.800 154 E CB -0.215 29.517 29.700 0.053 0.000 0.746 154 E HN 0.789 nan 8.360 nan 0.000 0.452 155 Q N -0.036 119.758 119.800 -0.011 0.000 2.123 155 Q HA -0.066 4.271 4.340 -0.004 0.000 0.199 155 Q C 2.078 178.053 176.000 -0.042 0.000 0.966 155 Q CA 0.742 56.527 55.803 -0.030 0.000 0.845 155 Q CB 0.056 28.767 28.738 -0.045 0.000 0.907 155 Q HN 0.297 nan 8.270 nan 0.000 0.439 156 L N 0.065 121.235 121.223 -0.087 0.000 2.046 156 L HA -0.189 4.149 4.340 -0.004 0.000 0.208 156 L C 2.705 179.567 176.870 -0.013 0.000 1.077 156 L CA 1.258 56.036 54.840 -0.102 0.000 0.747 156 L CB -0.443 41.473 42.059 -0.239 0.000 0.896 156 L HN 0.236 nan 8.230 nan 0.000 0.432 157 R N 0.425 120.890 120.500 -0.059 0.000 2.091 157 R HA -0.200 4.138 4.340 -0.004 0.000 0.238 157 R C 2.308 178.558 176.300 -0.083 0.000 1.136 157 R CA 1.531 57.584 56.100 -0.079 0.000 0.959 157 R CB -0.236 30.003 30.300 -0.101 0.000 0.856 157 R HN 0.337 nan 8.270 nan 0.000 0.437 158 A N 0.015 122.808 122.820 -0.045 0.000 1.933 158 A HA -0.224 4.094 4.320 -0.004 0.000 0.218 158 A C 2.013 179.599 177.584 0.003 0.000 1.175 158 A CA 1.403 53.415 52.037 -0.041 0.000 0.628 158 A CB -0.842 18.148 19.000 -0.016 0.000 0.814 158 A HN 0.659 nan 8.150 nan 0.000 0.444 159 Y N 0.427 120.695 120.300 -0.053 0.000 2.163 159 Y HA -0.099 4.449 4.550 -0.003 0.000 0.288 159 Y C 1.900 177.826 175.900 0.043 0.000 1.136 159 Y CA 1.821 59.925 58.100 0.006 0.000 1.147 159 Y CB -0.286 38.176 38.460 0.003 0.000 0.987 159 Y HN 0.192 nan 8.280 nan 0.000 0.509 160 L N 0.054 121.309 121.223 0.052 0.000 2.093 160 L HA -0.171 4.167 4.340 -0.004 0.000 0.208 160 L C 2.129 178.932 176.870 -0.112 0.000 1.085 160 L CA 1.716 56.572 54.840 0.028 0.000 0.755 160 L CB -0.429 41.742 42.059 0.187 0.000 0.904 160 L HN 0.285 nan 8.230 nan 0.000 0.435 161 E N -0.751 119.234 120.200 -0.359 0.000 2.385 161 E HA 0.001 4.348 4.350 -0.004 0.000 0.194 161 E C 1.718 178.131 176.600 -0.312 0.000 1.013 161 E CA 0.541 56.525 56.400 -0.693 0.000 0.866 161 E CB 0.277 29.504 29.700 -0.789 0.000 0.832 161 E HN 0.524 nan 8.360 nan 0.000 0.500 162 G N 0.277 108.954 108.800 -0.206 0.000 2.478 162 G HA2 -0.079 3.879 3.960 -0.004 0.000 0.211 162 G HA3 -0.079 3.879 3.960 -0.004 0.000 0.211 162 G C 1.384 176.196 174.900 -0.146 0.000 1.726 162 G CA 0.391 45.406 45.100 -0.142 0.000 0.725 162 G HN 0.033 nan 8.290 nan 0.000 0.654 163 T N 0.783 115.243 114.554 -0.156 0.000 2.620 163 T HA -0.299 4.049 4.350 -0.004 0.000 0.267 163 T C 2.299 176.902 174.700 -0.161 0.000 1.044 163 T CA 1.754 63.758 62.100 -0.159 0.000 1.161 163 T CB -0.809 68.073 68.868 0.023 0.000 0.862 163 T HN 0.378 nan 8.240 nan 0.000 0.438 164 c N 1.112 119.470 118.600 -0.404 0.000 2.413 164 c HA -0.076 4.491 4.570 -0.004 0.000 0.276 164 c C 2.806 176.919 174.090 0.037 0.000 1.236 164 c CA 0.821 57.027 56.329 -0.204 0.000 1.735 164 c CB -1.289 41.031 42.510 -0.316 0.000 2.031 164 c HN 0.426 nan 8.230 nan 0.000 0.474 165 V N 0.676 120.593 119.914 0.005 0.000 2.407 165 V HA -0.200 3.918 4.120 -0.004 0.000 0.248 165 V C 2.390 178.469 176.094 -0.025 0.000 1.055 165 V CA 2.429 64.756 62.300 0.044 0.000 1.049 165 V CB -0.810 31.072 31.823 0.097 0.000 0.662 165 V HN 0.613 nan 8.190 nan 0.000 0.455 166 E N -1.171 118.976 120.200 -0.089 0.000 2.077 166 E HA -0.242 4.106 4.350 -0.004 0.000 0.193 166 E C 2.042 178.505 176.600 -0.228 0.000 0.989 166 E CA 1.662 57.956 56.400 -0.177 0.000 0.800 166 E CB -0.212 29.323 29.700 -0.274 0.000 0.746 166 E HN 0.722 nan 8.360 nan 0.000 0.452 167 W N 0.557 121.728 121.300 -0.216 0.000 2.381 167 W HA -0.141 4.517 4.660 -0.004 0.000 0.301 167 W C 2.192 178.328 176.519 -0.638 0.000 1.205 167 W CA -0.057 57.016 57.345 -0.453 0.000 1.285 167 W CB -0.238 29.065 29.460 -0.261 0.000 1.133 167 W HN 0.139 nan 8.180 nan 0.000 0.521 168 L N 1.193 122.378 121.223 -0.063 0.000 2.012 168 L HA -0.167 4.170 4.340 -0.004 0.000 0.210 168 L C 2.284 178.973 176.870 -0.303 0.000 1.073 168 L CA 1.909 56.678 54.840 -0.118 0.000 0.748 168 L CB -0.906 41.117 42.059 -0.060 0.000 0.891 168 L HN -0.069 nan 8.230 nan 0.000 0.431 169 R N -0.846 119.485 120.500 -0.282 0.000 2.081 169 R HA -0.183 4.155 4.340 -0.004 0.000 0.235 169 R C 2.465 178.646 176.300 -0.198 0.000 1.131 169 R CA 1.681 57.597 56.100 -0.306 0.000 0.960 169 R CB -0.494 29.797 30.300 -0.015 0.000 0.856 169 R HN 0.398 nan 8.270 nan 0.000 0.436 170 R N 0.119 120.511 120.500 -0.180 0.000 2.083 170 R HA -0.189 4.149 4.340 -0.004 0.000 0.237 170 R C 1.786 178.062 176.300 -0.040 0.000 1.137 170 R CA 1.681 57.713 56.100 -0.113 0.000 0.951 170 R CB -0.224 29.983 30.300 -0.156 0.000 0.851 170 R HN 0.206 nan 8.270 nan 0.000 0.434 171 Y N 0.824 121.065 120.300 -0.097 0.000 2.242 171 Y HA -0.111 4.437 4.550 -0.004 0.000 0.291 171 Y C 2.170 177.743 175.900 -0.546 0.000 1.137 171 Y CA 0.679 58.614 58.100 -0.276 0.000 1.181 171 Y CB -0.646 37.628 38.460 -0.309 0.000 0.989 171 Y HN 0.053 nan 8.280 nan 0.000 0.527 172 L N -0.441 120.557 121.223 -0.374 0.000 2.131 172 L HA -0.185 4.153 4.340 -0.004 0.000 0.210 172 L C 2.393 179.116 176.870 -0.245 0.000 1.092 172 L CA 1.220 55.759 54.840 -0.502 0.000 0.759 172 L CB -0.285 41.210 42.059 -0.940 0.000 0.903 172 L HN 0.163 nan 8.230 nan 0.000 0.435 173 E N -0.074 120.069 120.200 -0.095 0.000 2.033 173 E HA -0.100 4.247 4.350 -0.004 0.000 0.189 173 E C 1.959 178.544 176.600 -0.024 0.000 0.979 173 E CA 0.744 57.164 56.400 0.034 0.000 0.802 173 E CB -0.251 29.509 29.700 0.101 0.000 0.763 173 E HN 0.455 nan 8.360 nan 0.000 0.449 174 N N 0.386 119.075 118.700 -0.019 0.000 2.223 174 N HA -0.096 4.641 4.740 -0.004 0.000 0.185 174 N C 1.526 177.015 175.510 -0.035 0.000 1.016 174 N CA 1.314 54.386 53.050 0.037 0.000 0.863 174 N CB -0.295 38.287 38.487 0.157 0.000 0.983 174 N HN 0.143 nan 8.380 nan 0.000 0.429 175 G N 0.388 108.981 108.800 -0.344 0.000 3.609 175 G HA2 0.010 3.968 3.960 -0.004 0.000 0.280 175 G HA3 0.010 3.968 3.960 -0.004 0.000 0.280 175 G C 1.197 175.824 174.900 -0.455 0.000 1.155 175 G CA -0.376 44.327 45.100 -0.662 0.000 0.876 175 G HN 0.163 nan 8.290 nan 0.000 0.535 176 K N 0.764 121.031 120.400 -0.221 0.000 2.059 176 K HA -0.188 4.130 4.320 -0.004 0.000 0.212 176 K C 1.961 178.519 176.600 -0.071 0.000 1.050 176 K CA 1.473 57.695 56.287 -0.109 0.000 0.927 176 K CB 0.046 32.535 32.500 -0.019 0.000 0.714 176 K HN 0.195 nan 8.250 nan 0.000 0.447 177 E N -0.327 119.843 120.200 -0.050 0.000 2.153 177 E HA -0.131 4.217 4.350 -0.004 0.000 0.194 177 E C 1.879 178.463 176.600 -0.026 0.000 0.988 177 E CA 1.454 57.845 56.400 -0.014 0.000 0.811 177 E CB -0.083 29.623 29.700 0.010 0.000 0.746 177 E HN 0.405 nan 8.360 nan 0.000 0.466 178 T N 0.433 114.944 114.554 -0.073 0.000 3.039 178 T HA 0.158 4.506 4.350 -0.004 0.000 0.250 178 T C 2.023 176.637 174.700 -0.142 0.000 1.052 178 T CA 0.065 62.115 62.100 -0.085 0.000 1.125 178 T CB 0.231 69.100 68.868 0.003 0.000 0.908 178 T HN 0.018 nan 8.240 nan 0.000 0.473 179 L N 0.578 121.684 121.223 -0.194 0.000 2.249 179 L HA 0.182 4.520 4.340 -0.004 0.000 0.207 179 L C 2.088 178.995 176.870 0.061 0.000 1.090 179 L CA 0.895 55.667 54.840 -0.114 0.000 0.802 179 L CB -0.247 41.614 42.059 -0.331 0.000 0.947 179 L HN 0.157 nan 8.230 nan 0.000 0.453 180 Q N 0.591 120.411 119.800 0.033 0.000 2.247 180 Q HA 0.060 4.398 4.340 -0.004 0.000 0.205 180 Q C 0.311 176.409 176.000 0.163 0.000 0.896 180 Q CA -0.172 55.718 55.803 0.143 0.000 0.950 180 Q CB 0.356 29.166 28.738 0.121 0.000 1.054 180 Q HN 0.257 nan 8.270 nan 0.000 0.482 181 R N 0.921 121.514 120.500 0.155 0.000 2.674 181 R HA 0.428 4.766 4.340 -0.004 0.000 0.266 181 R C -0.697 175.767 176.300 0.275 0.000 1.016 181 R CA -0.055 56.142 56.100 0.162 0.000 1.062 181 R CB 1.138 31.495 30.300 0.095 0.000 1.142 181 R HN -0.053 nan 8.270 nan 0.000 0.517 182 T N -0.924 113.784 114.554 0.256 0.000 2.893 182 T HA 0.438 4.786 4.350 -0.004 0.000 0.293 182 T C -1.122 173.763 174.700 0.308 0.000 1.027 182 T CA -0.963 61.341 62.100 0.341 0.000 0.988 182 T CB 1.765 70.788 68.868 0.259 0.000 1.043 182 T HN 0.461 nan 8.240 nan 0.000 0.461 183 D N 1.963 122.596 120.400 0.388 0.000 2.440 183 D HA 0.558 5.196 4.640 -0.004 0.000 0.239 183 D C 0.111 176.559 176.300 0.246 0.000 1.084 183 D CA -0.244 53.922 54.000 0.276 0.000 0.843 183 D CB 1.602 42.559 40.800 0.262 0.000 1.097 183 D HN 0.932 nan 8.370 nan 0.000 0.531 184 A N 3.956 126.880 122.820 0.175 0.000 2.445 184 A HA 0.430 4.748 4.320 -0.004 0.000 0.242 184 A C -2.066 175.540 177.584 0.038 0.000 1.075 184 A CA -0.874 51.218 52.037 0.093 0.000 0.777 184 A CB -0.116 18.948 19.000 0.106 0.000 1.013 184 A HN 0.322 nan 8.150 nan 0.000 0.493 185 P HA 0.151 nan 4.420 nan 0.000 0.271 185 P C -0.913 176.444 177.300 0.094 0.000 1.216 185 P CA 0.071 63.200 63.100 0.049 0.000 0.776 185 P CB 0.544 32.157 31.700 -0.145 0.000 0.881 186 K N 1.664 122.160 120.400 0.159 0.000 2.227 186 K HA 0.411 4.729 4.320 -0.004 0.000 0.280 186 K C 0.602 177.316 176.600 0.190 0.000 1.041 186 K CA -0.362 56.010 56.287 0.140 0.000 0.905 186 K CB 0.916 33.494 32.500 0.129 0.000 1.068 186 K HN 0.513 nan 8.250 nan 0.000 0.470 187 T N 0.136 114.790 114.554 0.166 0.000 2.924 187 T HA 0.619 4.967 4.350 -0.004 0.000 0.291 187 T C -0.671 174.193 174.700 0.273 0.000 1.045 187 T CA -0.908 61.312 62.100 0.200 0.000 1.015 187 T CB 1.318 70.247 68.868 0.102 0.000 1.103 187 T HN 0.903 nan 8.240 nan 0.000 0.496 188 H N -0.371 118.802 119.070 0.173 0.000 2.987 188 H HA 0.658 5.212 4.556 -0.004 0.000 0.316 188 H C -1.609 173.885 175.328 0.276 0.000 1.380 188 H CA -1.202 54.943 56.048 0.163 0.000 1.160 188 H CB 1.434 31.242 29.762 0.076 0.000 1.865 188 H HN 0.859 nan 8.280 nan 0.000 0.521 189 M N 2.154 121.939 119.600 0.308 0.000 2.530 189 M HA 0.533 5.011 4.480 -0.004 0.000 0.307 189 M C -1.245 175.296 176.300 0.402 0.000 1.161 189 M CA -0.494 55.001 55.300 0.324 0.000 0.903 189 M CB 2.461 35.314 32.600 0.421 0.000 1.711 189 M HN 1.031 nan 8.290 nan 0.000 0.451 190 T N -0.705 113.963 114.554 0.190 0.000 2.924 190 T HA 0.556 4.904 4.350 -0.004 0.000 0.291 190 T C -1.186 173.191 174.700 -0.539 0.000 1.045 190 T CA -0.659 61.414 62.100 -0.046 0.000 1.015 190 T CB 1.681 70.538 68.868 -0.017 0.000 1.103 190 T HN 0.778 nan 8.240 nan 0.000 0.496 191 H N 0.989 119.442 119.070 -1.028 0.000 2.759 191 H HA 0.413 4.967 4.556 -0.004 0.000 0.354 191 H C -1.514 173.264 175.328 -0.917 0.000 1.074 191 H CA -0.507 54.849 56.048 -1.154 0.000 1.226 191 H CB 1.400 30.053 29.762 -1.848 0.000 1.648 191 H HN 0.783 nan 8.280 nan 0.000 0.529 192 H N 2.481 121.258 119.070 -0.489 0.000 2.856 192 H HA 0.356 4.910 4.556 -0.004 0.000 0.355 192 H C -0.480 174.659 175.328 -0.316 0.000 1.079 192 H CA -0.479 55.425 56.048 -0.241 0.000 1.240 192 H CB 1.717 31.370 29.762 -0.182 0.000 1.701 192 H HN 0.726 nan 8.280 nan 0.000 0.527 193 A N 2.231 125.043 122.820 -0.013 0.000 2.454 193 A HA 0.309 4.627 4.320 -0.004 0.000 0.260 193 A C 1.241 178.783 177.584 -0.070 0.000 1.106 193 A CA -0.113 51.891 52.037 -0.054 0.000 0.780 193 A CB -0.101 18.918 19.000 0.030 0.000 1.044 193 A HN 0.589 nan 8.150 nan 0.000 0.498 194 V N 0.792 120.631 119.914 -0.123 0.000 3.483 194 V HA 0.479 4.597 4.120 -0.004 0.000 0.301 194 V C 0.348 176.396 176.094 -0.078 0.000 1.389 194 V CA 0.739 62.975 62.300 -0.106 0.000 1.101 194 V CB -1.978 29.758 31.823 -0.145 0.000 0.971 194 V HN 1.580 nan 8.190 nan 0.000 0.434 195 S N -1.510 114.155 115.700 -0.058 0.000 2.653 195 S HA 0.200 4.668 4.470 -0.004 0.000 0.264 195 S C -0.726 173.910 174.600 0.061 0.000 1.070 195 S CA -0.053 58.160 58.200 0.022 0.000 0.885 195 S CB 0.539 63.777 63.200 0.063 0.000 1.157 195 S HN 0.123 nan 8.310 nan 0.000 0.479 196 D N 1.086 121.584 120.400 0.164 0.000 2.319 196 D HA 0.127 4.764 4.640 -0.004 0.000 0.230 196 D C 0.823 177.243 176.300 0.200 0.000 1.094 196 D CA 0.802 54.884 54.000 0.136 0.000 0.856 196 D CB -0.238 40.618 40.800 0.093 0.000 0.915 196 D HN 0.716 nan 8.370 nan 0.000 0.517 197 H N -1.803 117.260 119.070 -0.012 0.000 3.770 197 H HA 0.341 4.895 4.556 -0.004 0.000 0.264 197 H C -0.126 175.184 175.328 -0.028 0.000 1.164 197 H CA -0.217 55.824 56.048 -0.011 0.000 1.158 197 H CB 0.674 30.430 29.762 -0.010 0.000 1.653 197 H HN -0.026 nan 8.280 nan 0.000 0.795 198 E N 0.697 120.631 120.200 -0.442 0.000 2.393 198 E HA 0.788 5.135 4.350 -0.004 0.000 0.273 198 E C -1.224 175.202 176.600 -0.291 0.000 0.918 198 E CA -1.087 55.061 56.400 -0.420 0.000 0.773 198 E CB 2.990 32.345 29.700 -0.576 0.000 1.275 198 E HN 0.359 nan 8.360 nan 0.000 0.451 199 A N 0.948 123.566 122.820 -0.336 0.000 2.556 199 A HA 0.696 5.014 4.320 -0.004 0.000 0.294 199 A C -0.958 176.301 177.584 -0.541 0.000 1.091 199 A CA -0.625 51.140 52.037 -0.453 0.000 0.704 199 A CB 2.014 20.677 19.000 -0.562 0.000 1.300 199 A HN 0.407 nan 8.150 nan 0.000 0.406 200 T N 1.892 116.091 114.554 -0.590 0.000 2.771 200 T HA 0.567 4.915 4.350 -0.004 0.000 0.281 200 T C -0.569 173.736 174.700 -0.657 0.000 0.982 200 T CA -0.050 61.736 62.100 -0.522 0.000 0.978 200 T CB 0.331 69.002 68.868 -0.329 0.000 0.930 200 T HN 0.421 nan 8.240 nan 0.000 0.447 201 L N 3.610 124.457 121.223 -0.627 0.000 2.296 201 L HA 0.622 4.960 4.340 -0.004 0.000 0.286 201 L C 0.220 176.945 176.870 -0.242 0.000 1.023 201 L CA -0.809 53.724 54.840 -0.512 0.000 0.812 201 L CB 1.569 43.268 42.059 -0.600 0.000 1.223 201 L HN 0.411 nan 8.230 nan 0.000 0.421 202 R N 2.726 123.178 120.500 -0.081 0.000 2.480 202 R HA 0.452 4.790 4.340 -0.004 0.000 0.306 202 R C -1.328 175.064 176.300 0.153 0.000 0.958 202 R CA -0.395 55.697 56.100 -0.014 0.000 0.861 202 R CB 1.625 31.724 30.300 -0.335 0.000 1.171 202 R HN 0.690 nan 8.270 nan 0.000 0.445 203 c N 6.488 125.222 118.600 0.223 0.000 2.273 203 c HA 0.571 5.138 4.570 -0.004 0.000 0.328 203 c C -1.041 173.045 174.090 -0.007 0.000 1.275 203 c CA -0.596 55.779 56.329 0.076 0.000 1.704 203 c CB -0.548 41.849 42.510 -0.188 0.000 2.326 203 c HN 0.896 nan 8.230 nan 0.000 0.517 204 W N 4.162 125.394 121.300 -0.114 0.000 2.551 204 W HA 0.626 5.284 4.660 -0.004 0.000 0.330 204 W C -0.068 176.474 176.519 0.039 0.000 1.063 204 W CA -0.387 56.931 57.345 -0.045 0.000 1.222 204 W CB 1.537 30.794 29.460 -0.339 0.000 1.349 204 W HN 0.896 nan 8.180 nan 0.000 0.536 205 A N 4.501 127.575 122.820 0.423 0.000 2.332 205 A HA 0.851 5.169 4.320 -0.004 0.000 0.300 205 A C -1.398 176.552 177.584 0.610 0.000 1.153 205 A CA -0.543 51.708 52.037 0.357 0.000 0.764 205 A CB 0.505 19.556 19.000 0.086 0.000 1.174 205 A HN 0.676 nan 8.150 nan 0.000 0.467 206 L N 0.985 122.515 121.223 0.512 0.000 2.333 206 L HA 0.576 4.914 4.340 -0.004 0.000 0.263 206 L C 0.660 177.711 176.870 0.300 0.000 1.014 206 L CA -0.931 54.152 54.840 0.404 0.000 0.820 206 L CB 2.015 44.254 42.059 0.300 0.000 1.352 206 L HN 0.812 nan 8.230 nan 0.000 0.421 207 S N 0.840 116.609 115.700 0.114 0.000 3.614 207 S HA -0.208 4.259 4.470 -0.004 0.000 0.360 207 S C -0.360 174.319 174.600 0.131 0.000 1.023 207 S CA 0.883 59.119 58.200 0.059 0.000 1.114 207 S CB -1.797 61.451 63.200 0.080 0.000 0.907 207 S HN 0.531 nan 8.310 nan 0.000 0.470 208 F N -1.051 118.971 119.950 0.120 0.000 2.483 208 F HA 0.884 5.409 4.527 -0.004 0.000 0.329 208 F C -0.454 175.549 175.800 0.337 0.000 1.064 208 F CA -1.604 56.438 58.000 0.070 0.000 0.986 208 F CB 0.822 39.665 39.000 -0.263 0.000 1.218 208 F HN 0.073 nan 8.300 nan 0.000 0.484 209 Y N 2.497 123.079 120.300 0.471 0.000 2.480 209 Y HA 0.460 5.007 4.550 -0.004 0.000 0.329 209 Y C -2.905 173.311 175.900 0.527 0.000 1.127 209 Y CA -2.296 56.103 58.100 0.499 0.000 1.037 209 Y CB 2.293 40.949 38.460 0.326 0.000 1.320 209 Y HN 0.539 nan 8.280 nan 0.000 0.446 210 P HA 0.151 nan 4.420 nan 0.000 0.282 210 P C -0.067 177.186 177.300 -0.078 0.000 1.286 210 P CA 0.561 63.234 63.100 -0.711 0.000 0.777 210 P CB 0.873 32.224 31.700 -0.582 0.000 1.184 211 A N -0.840 121.703 122.820 -0.461 0.000 2.015 211 A HA -0.117 4.201 4.320 -0.004 0.000 0.219 211 A C 1.162 178.720 177.584 -0.043 0.000 1.163 211 A CA 1.055 52.757 52.037 -0.558 0.000 0.646 211 A CB -1.140 17.067 19.000 -1.321 0.000 0.806 211 A HN 0.607 nan 8.150 nan 0.000 0.448 212 E N -0.063 120.068 120.200 -0.115 0.000 2.480 212 E HA 0.374 4.722 4.350 -0.004 0.000 0.258 212 E C -0.520 176.063 176.600 -0.029 0.000 0.984 212 E CA 0.470 56.814 56.400 -0.094 0.000 0.930 212 E CB -0.037 29.568 29.700 -0.158 0.000 0.936 212 E HN 0.420 nan 8.360 nan 0.000 0.466 213 I N 2.872 123.411 120.570 -0.052 0.000 2.947 213 I HA 0.347 4.515 4.170 -0.004 0.000 0.301 213 I C -1.433 174.622 176.117 -0.105 0.000 1.453 213 I CA -0.357 60.880 61.300 -0.104 0.000 0.984 213 I CB 2.281 40.067 38.000 -0.356 0.000 1.333 213 I HN 0.471 nan 8.210 nan 0.000 0.475 214 T N 6.421 120.911 114.554 -0.106 0.000 2.881 214 T HA 0.571 4.919 4.350 -0.004 0.000 0.291 214 T C -0.959 173.689 174.700 -0.087 0.000 0.990 214 T CA -0.404 61.647 62.100 -0.081 0.000 0.976 214 T CB 1.191 70.022 68.868 -0.062 0.000 0.970 214 T HN 0.274 nan 8.240 nan 0.000 0.438 215 L N 3.209 124.384 121.223 -0.081 0.000 2.333 215 L HA 0.704 5.042 4.340 -0.004 0.000 0.280 215 L C -0.132 176.697 176.870 -0.068 0.000 1.004 215 L CA -0.694 54.088 54.840 -0.096 0.000 0.820 215 L CB 1.990 43.991 42.059 -0.096 0.000 1.247 215 L HN 0.602 nan 8.230 nan 0.000 0.416 216 T N 0.293 114.798 114.554 -0.083 0.000 2.909 216 T HA 0.423 4.771 4.350 -0.004 0.000 0.299 216 T C -1.368 173.320 174.700 -0.019 0.000 1.073 216 T CA -0.567 61.523 62.100 -0.016 0.000 0.999 216 T CB 1.580 70.434 68.868 -0.023 0.000 1.098 216 T HN 0.333 nan 8.240 nan 0.000 0.477 217 W N 1.890 123.251 121.300 0.102 0.000 2.520 217 W HA 0.574 5.232 4.660 -0.004 0.000 0.323 217 W C 0.192 176.785 176.519 0.123 0.000 1.062 217 W CA -0.528 56.914 57.345 0.163 0.000 1.215 217 W CB 1.307 30.862 29.460 0.159 0.000 1.340 217 W HN 0.420 nan 8.180 nan 0.000 0.516 218 Q N 2.543 122.617 119.800 0.458 0.000 2.394 218 Q HA 0.495 4.833 4.340 -0.004 0.000 0.273 218 Q C -0.890 175.201 176.000 0.151 0.000 1.089 218 Q CA -1.357 54.572 55.803 0.210 0.000 0.812 218 Q CB 3.154 31.918 28.738 0.044 0.000 1.353 218 Q HN 0.384 nan 8.270 nan 0.000 0.438 219 R N 1.941 122.410 120.500 -0.051 0.000 2.371 219 R HA 0.139 4.477 4.340 -0.004 0.000 0.312 219 R C -0.549 175.653 176.300 -0.164 0.000 0.980 219 R CA 0.043 55.957 56.100 -0.310 0.000 0.867 219 R CB 0.464 30.445 30.300 -0.532 0.000 1.163 219 R HN 0.740 nan 8.270 nan 0.000 0.492 220 D N 2.043 122.378 120.400 -0.108 0.000 3.896 220 D HA -0.294 4.344 4.640 -0.004 0.000 0.222 220 D C 0.827 177.114 176.300 -0.021 0.000 1.591 220 D CA 2.415 56.387 54.000 -0.048 0.000 2.232 220 D CB -0.759 40.003 40.800 -0.062 0.000 1.292 220 D HN 0.716 nan 8.370 nan 0.000 0.461 221 G N 0.171 108.950 108.800 -0.035 0.000 2.543 221 G HA2 0.333 4.291 3.960 -0.004 0.000 0.221 221 G HA3 0.333 4.291 3.960 -0.004 0.000 0.221 221 G C 0.568 175.451 174.900 -0.028 0.000 1.902 221 G CA 0.452 45.537 45.100 -0.024 0.000 0.838 221 G HN 0.311 nan 8.290 nan 0.000 0.650 222 E N -0.615 119.563 120.200 -0.036 0.000 2.415 222 E HA 0.260 4.607 4.350 -0.004 0.000 0.255 222 E C -1.353 175.228 176.600 -0.031 0.000 0.936 222 E CA -0.866 55.500 56.400 -0.057 0.000 0.876 222 E CB 1.048 30.710 29.700 -0.063 0.000 1.696 222 E HN 0.156 nan 8.360 nan 0.000 0.435 223 D N 1.825 122.198 120.400 -0.044 0.000 3.184 223 D HA -0.143 4.495 4.640 -0.004 0.000 0.193 223 D C -0.512 175.820 176.300 0.053 0.000 1.050 223 D CA 1.318 55.322 54.000 0.006 0.000 0.735 223 D CB 0.242 41.036 40.800 -0.009 0.000 1.142 223 D HN 0.091 nan 8.370 nan 0.000 0.515 224 Q N 1.648 121.517 119.800 0.116 0.000 2.907 224 Q HA 0.159 4.497 4.340 -0.004 0.000 0.262 224 Q C -0.110 175.960 176.000 0.116 0.000 0.997 224 Q CA -0.189 55.691 55.803 0.130 0.000 0.797 224 Q CB 0.992 29.858 28.738 0.214 0.000 1.228 224 Q HN 0.361 nan 8.270 nan 0.000 0.466 225 T N 0.459 115.055 114.554 0.070 0.000 3.317 225 T HA 0.063 4.411 4.350 -0.004 0.000 0.250 225 T C 0.251 174.974 174.700 0.038 0.000 1.106 225 T CA 0.226 62.358 62.100 0.053 0.000 0.986 225 T CB 0.075 68.962 68.868 0.032 0.000 1.010 225 T HN 0.200 nan 8.240 nan 0.000 0.560 226 Q N 1.651 121.475 119.800 0.041 0.000 2.282 226 Q HA 0.407 4.745 4.340 -0.004 0.000 0.260 226 Q C 0.045 176.049 176.000 0.006 0.000 0.964 226 Q CA -0.677 55.139 55.803 0.022 0.000 0.880 226 Q CB 0.871 29.625 28.738 0.026 0.000 1.286 226 Q HN 0.360 nan 8.270 nan 0.000 0.445 227 D N -0.731 119.661 120.400 -0.013 0.000 2.706 227 D HA -0.219 4.419 4.640 -0.004 0.000 0.230 227 D C -1.085 175.179 176.300 -0.061 0.000 1.184 227 D CA 0.887 54.862 54.000 -0.042 0.000 0.628 227 D CB -1.775 38.984 40.800 -0.068 0.000 1.019 227 D HN 0.358 nan 8.370 nan 0.000 0.415 228 T N 0.391 114.936 114.554 -0.014 0.000 2.833 228 T HA 0.365 4.713 4.350 -0.004 0.000 0.297 228 T C -0.238 174.491 174.700 0.049 0.000 1.015 228 T CA -0.890 61.221 62.100 0.018 0.000 0.963 228 T CB 1.076 70.001 68.868 0.094 0.000 0.955 228 T HN 0.396 nan 8.240 nan 0.000 0.449 229 E N 4.180 124.425 120.200 0.076 0.000 2.174 229 E HA 0.558 4.905 4.350 -0.004 0.000 0.282 229 E C -0.843 175.789 176.600 0.053 0.000 0.992 229 E CA -0.861 55.582 56.400 0.072 0.000 0.803 229 E CB 1.354 31.132 29.700 0.130 0.000 1.090 229 E HN 0.454 nan 8.360 nan 0.000 0.396 230 L N 5.010 126.182 121.223 -0.085 0.000 2.343 230 L HA 0.400 4.738 4.340 -0.004 0.000 0.278 230 L C -0.524 176.129 176.870 -0.362 0.000 0.996 230 L CA -1.138 53.593 54.840 -0.182 0.000 0.831 230 L CB 1.498 43.511 42.059 -0.076 0.000 1.232 230 L HN 0.687 nan 8.230 nan 0.000 0.413 231 V N 1.618 121.125 119.914 -0.679 0.000 2.834 231 V HA 0.377 4.495 4.120 -0.004 0.000 0.301 231 V C 0.306 176.184 176.094 -0.360 0.000 1.066 231 V CA -0.691 61.227 62.300 -0.636 0.000 1.052 231 V CB 1.402 32.601 31.823 -1.040 0.000 1.021 231 V HN 0.945 nan 8.190 nan 0.000 0.480 232 E N 1.813 121.867 120.200 -0.243 0.000 2.413 232 E HA 0.080 4.427 4.350 -0.004 0.000 0.263 232 E C -0.116 176.423 176.600 -0.102 0.000 1.015 232 E CA -0.288 56.027 56.400 -0.141 0.000 0.916 232 E CB 0.623 30.261 29.700 -0.102 0.000 0.947 232 E HN 0.893 nan 8.360 nan 0.000 0.440 233 T N 5.146 119.676 114.554 -0.039 0.000 2.934 233 T HA 0.073 4.420 4.350 -0.004 0.000 0.306 233 T C 0.129 174.875 174.700 0.077 0.000 1.042 233 T CA 0.227 62.358 62.100 0.053 0.000 1.145 233 T CB 0.126 69.031 68.868 0.062 0.000 0.982 233 T HN 0.450 nan 8.240 nan 0.000 0.544 234 R N 3.123 123.708 120.500 0.143 0.000 2.795 234 R HA 0.596 4.934 4.340 -0.004 0.000 0.275 234 R C -3.271 173.145 176.300 0.194 0.000 0.981 234 R CA -2.468 53.719 56.100 0.145 0.000 0.917 234 R CB 1.478 31.820 30.300 0.070 0.000 1.202 234 R HN 0.279 nan 8.270 nan 0.000 0.469 235 P HA 0.100 nan 4.420 nan 0.000 0.280 235 P C -0.070 177.141 177.300 -0.148 0.000 1.244 235 P CA -0.192 62.811 63.100 -0.162 0.000 0.784 235 P CB 1.755 33.381 31.700 -0.122 0.000 0.913 236 A N 3.129 125.807 122.820 -0.238 0.000 2.067 236 A HA 0.279 4.597 4.320 -0.004 0.000 0.217 236 A C 1.671 179.189 177.584 -0.109 0.000 1.156 236 A CA 1.388 53.350 52.037 -0.125 0.000 0.683 236 A CB -1.198 17.727 19.000 -0.126 0.000 0.808 236 A HN 0.702 nan 8.150 nan 0.000 0.455 237 G N -0.126 108.581 108.800 -0.155 0.000 2.195 237 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.224 237 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.224 237 G C 0.297 175.132 174.900 -0.109 0.000 0.990 237 G CA 0.771 45.805 45.100 -0.110 0.000 0.639 237 G HN 0.827 nan 8.290 nan 0.000 0.514 238 D N -0.410 119.913 120.400 -0.129 0.000 2.440 238 D HA 0.457 5.095 4.640 -0.004 0.000 0.216 238 D C 1.638 177.865 176.300 -0.121 0.000 1.150 238 D CA 0.551 54.489 54.000 -0.103 0.000 0.832 238 D CB -0.184 40.569 40.800 -0.077 0.000 0.992 238 D HN 1.554 nan 8.370 nan 0.000 0.502 239 G N -0.016 108.676 108.800 -0.179 0.000 2.195 239 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.224 239 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.224 239 G C 0.503 175.269 174.900 -0.223 0.000 0.990 239 G CA 0.331 45.329 45.100 -0.170 0.000 0.639 239 G HN 0.808 nan 8.290 nan 0.000 0.514 240 T N -1.475 112.897 114.554 -0.303 0.000 2.922 240 T HA 0.828 5.176 4.350 -0.004 0.000 0.281 240 T C -0.147 174.113 174.700 -0.733 0.000 1.005 240 T CA -0.795 61.137 62.100 -0.280 0.000 0.982 240 T CB 2.224 71.028 68.868 -0.106 0.000 1.158 240 T HN 0.395 nan 8.240 nan 0.000 0.566 241 F N -0.377 119.305 119.950 -0.446 0.000 2.631 241 F HA 0.652 5.176 4.527 -0.004 0.000 0.328 241 F C 0.336 175.566 175.800 -0.950 0.000 1.067 241 F CA -0.999 56.598 58.000 -0.671 0.000 0.969 241 F CB 2.284 40.847 39.000 -0.729 0.000 1.332 241 F HN 0.569 nan 8.300 nan 0.000 0.490 242 Q N 0.819 120.482 119.800 -0.228 0.000 2.416 242 Q HA 0.625 4.963 4.340 -0.004 0.000 0.281 242 Q C -1.522 174.693 176.000 0.357 0.000 1.067 242 Q CA -1.306 54.590 55.803 0.156 0.000 0.809 242 Q CB 3.842 32.732 28.738 0.254 0.000 1.418 242 Q HN 0.528 nan 8.270 nan 0.000 0.411 243 K N 1.333 122.012 120.400 0.466 0.000 2.587 243 K HA 0.502 4.820 4.320 -0.004 0.000 0.276 243 K C -2.021 174.660 176.600 0.135 0.000 0.956 243 K CA -0.600 55.808 56.287 0.202 0.000 0.857 243 K CB 1.944 34.577 32.500 0.221 0.000 1.431 243 K HN 0.754 nan 8.250 nan 0.000 0.420 244 W N 0.895 122.084 121.300 -0.184 0.000 3.083 244 W HA 0.818 5.476 4.660 -0.003 0.000 0.333 244 W C -1.958 174.429 176.519 -0.219 0.000 1.217 244 W CA -1.085 56.033 57.345 -0.379 0.000 1.170 244 W CB 1.354 30.195 29.460 -1.032 0.000 1.437 244 W HN 0.687 nan 8.180 nan 0.000 0.557 245 A N 1.396 124.435 122.820 0.365 0.000 2.422 245 A HA 0.891 5.209 4.320 -0.004 0.000 0.302 245 A C -1.406 176.565 177.584 0.646 0.000 1.041 245 A CA -0.487 51.805 52.037 0.425 0.000 0.708 245 A CB 1.387 20.547 19.000 0.267 0.000 1.257 245 A HN 1.342 nan 8.150 nan 0.000 0.414 246 A N 1.015 124.141 122.820 0.511 0.000 2.454 246 A HA 0.877 5.195 4.320 -0.004 0.000 0.302 246 A C -0.507 176.985 177.584 -0.153 0.000 1.079 246 A CA -0.162 51.982 52.037 0.179 0.000 0.731 246 A CB 1.536 20.557 19.000 0.035 0.000 1.299 246 A HN 2.244 nan 8.150 nan 0.000 0.413 247 V N -0.785 118.784 119.914 -0.575 0.000 2.789 247 V HA 0.825 4.943 4.120 -0.004 0.000 0.311 247 V C -0.722 175.008 176.094 -0.607 0.000 1.073 247 V CA -0.813 61.091 62.300 -0.660 0.000 0.921 247 V CB 1.308 32.492 31.823 -1.064 0.000 1.009 247 V HN 0.707 nan 8.190 nan 0.000 0.426 248 V N 4.603 124.250 119.914 -0.446 0.000 2.394 248 V HA 0.716 4.834 4.120 -0.004 0.000 0.282 248 V C 0.188 176.014 176.094 -0.447 0.000 1.031 248 V CA 0.010 62.068 62.300 -0.403 0.000 0.881 248 V CB 1.392 33.056 31.823 -0.265 0.000 0.982 248 V HN 1.169 nan 8.190 nan 0.000 0.451 249 V N 3.739 123.354 119.914 -0.498 0.000 2.962 249 V HA 0.759 4.877 4.120 -0.004 0.000 0.313 249 V C -2.918 173.019 176.094 -0.262 0.000 1.099 249 V CA -3.035 58.996 62.300 -0.448 0.000 0.971 249 V CB 2.180 33.534 31.823 -0.782 0.000 1.028 249 V HN 0.630 nan 8.190 nan 0.000 0.430 250 P HA 0.162 nan 4.420 nan 0.000 0.268 250 P C -0.058 177.216 177.300 -0.043 0.000 1.204 250 P CA 0.398 63.458 63.100 -0.067 0.000 0.768 250 P CB 0.632 32.344 31.700 0.020 0.000 0.842 251 S N 2.802 118.478 115.700 -0.039 0.000 2.525 251 S HA 0.335 4.802 4.470 -0.004 0.000 0.285 251 S C 1.426 176.060 174.600 0.057 0.000 1.283 251 S CA 1.156 59.364 58.200 0.014 0.000 1.072 251 S CB -1.309 61.908 63.200 0.027 0.000 0.867 251 S HN 0.848 nan 8.310 nan 0.000 0.492 252 G N 4.085 112.935 108.800 0.084 0.000 2.201 252 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.212 252 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.212 252 G C 0.421 175.388 174.900 0.110 0.000 0.994 252 G CA 0.292 45.448 45.100 0.093 0.000 0.644 252 G HN 0.673 nan 8.290 nan 0.000 0.508 253 Q N -0.247 119.628 119.800 0.125 0.000 2.198 253 Q HA 0.296 4.633 4.340 -0.004 0.000 0.209 253 Q C 1.602 177.770 176.000 0.281 0.000 0.848 253 Q CA 0.136 56.049 55.803 0.182 0.000 0.974 253 Q CB 0.397 29.257 28.738 0.203 0.000 1.115 253 Q HN 0.521 nan 8.270 nan 0.000 0.494 254 E N 1.752 122.090 120.200 0.230 0.000 2.130 254 E HA -0.281 4.067 4.350 -0.004 0.000 0.196 254 E C 1.895 178.720 176.600 0.375 0.000 0.998 254 E CA 1.756 58.329 56.400 0.287 0.000 0.806 254 E CB -0.093 29.811 29.700 0.339 0.000 0.738 254 E HN 0.483 nan 8.360 nan 0.000 0.459 255 Q N 0.501 120.468 119.800 0.278 0.000 2.234 255 Q HA -0.176 4.162 4.340 -0.004 0.000 0.206 255 Q C 1.653 177.765 176.000 0.186 0.000 0.980 255 Q CA 1.355 57.285 55.803 0.213 0.000 0.869 255 Q CB -0.247 28.574 28.738 0.138 0.000 0.912 255 Q HN 0.215 nan 8.270 nan 0.000 0.436 256 R N -0.588 120.018 120.500 0.176 0.000 2.236 256 R HA 0.057 4.394 4.340 -0.004 0.000 0.208 256 R C -0.186 176.051 176.300 -0.105 0.000 1.036 256 R CA 0.333 56.423 56.100 -0.016 0.000 1.001 256 R CB 0.096 30.292 30.300 -0.174 0.000 0.896 256 R HN 0.250 nan 8.270 nan 0.000 0.464 257 Y N 0.753 121.161 120.300 0.180 0.000 2.342 257 Y HA 0.244 4.791 4.550 -0.004 0.000 0.334 257 Y C 0.580 176.750 175.900 0.450 0.000 1.067 257 Y CA -0.712 57.566 58.100 0.297 0.000 1.128 257 Y CB 1.719 40.286 38.460 0.178 0.000 1.200 257 Y HN -0.112 nan 8.280 nan 0.000 0.464 258 T N -0.838 114.088 114.554 0.620 0.000 2.893 258 T HA 0.460 4.807 4.350 -0.004 0.000 0.293 258 T C -1.088 173.699 174.700 0.145 0.000 1.027 258 T CA -0.872 61.437 62.100 0.349 0.000 0.988 258 T CB 1.148 70.124 68.868 0.181 0.000 1.043 258 T HN 0.784 nan 8.240 nan 0.000 0.461 259 c N 3.521 121.879 118.600 -0.404 0.000 2.295 259 c HA 0.722 5.290 4.570 -0.004 0.000 0.331 259 c C -0.730 173.095 174.090 -0.442 0.000 1.280 259 c CA -0.275 55.591 56.329 -0.770 0.000 1.746 259 c CB -1.249 40.547 42.510 -1.191 0.000 2.328 259 c HN 1.021 nan 8.230 nan 0.000 0.521 260 H N 3.017 121.911 119.070 -0.294 0.000 2.466 260 H HA 0.612 5.166 4.556 -0.004 0.000 0.338 260 H C -0.440 174.790 175.328 -0.164 0.000 1.091 260 H CA -0.356 55.593 56.048 -0.164 0.000 1.207 260 H CB 1.539 31.242 29.762 -0.099 0.000 1.466 260 H HN 0.491 nan 8.280 nan 0.000 0.493 261 V N 4.042 123.926 119.914 -0.052 0.000 2.407 261 V HA 0.301 4.418 4.120 -0.004 0.000 0.291 261 V C -0.432 175.640 176.094 -0.036 0.000 1.018 261 V CA -0.797 61.460 62.300 -0.072 0.000 0.842 261 V CB 1.379 33.143 31.823 -0.097 0.000 0.996 261 V HN 0.752 nan 8.190 nan 0.000 0.426 262 Q N 4.181 123.957 119.800 -0.039 0.000 2.331 262 Q HA 0.599 4.937 4.340 -0.004 0.000 0.267 262 Q C -0.984 175.014 176.000 -0.004 0.000 1.006 262 Q CA -0.495 55.296 55.803 -0.020 0.000 0.818 262 Q CB 2.340 31.060 28.738 -0.030 0.000 1.276 262 Q HN 0.812 nan 8.270 nan 0.000 0.450 263 H N 1.205 120.214 119.070 -0.101 0.000 3.079 263 H HA 0.027 4.581 4.556 -0.004 0.000 0.356 263 H C -0.025 175.274 175.328 -0.049 0.000 1.221 263 H CA -0.194 55.789 56.048 -0.108 0.000 1.185 263 H CB 1.775 31.445 29.762 -0.153 0.000 1.882 263 H HN 0.902 nan 8.280 nan 0.000 0.543 264 E N 1.800 121.687 120.200 -0.522 0.000 2.333 264 E HA -0.057 4.291 4.350 -0.004 0.000 0.198 264 E C 1.235 177.815 176.600 -0.034 0.000 1.007 264 E CA 1.158 57.412 56.400 -0.243 0.000 0.845 264 E CB -0.046 29.494 29.700 -0.267 0.000 0.766 264 E HN 0.630 nan 8.360 nan 0.000 0.507 265 G N 1.009 109.923 108.800 0.190 0.000 2.813 265 G HA2 0.093 4.051 3.960 -0.004 0.000 0.209 265 G HA3 0.093 4.051 3.960 -0.004 0.000 0.209 265 G C 0.478 175.492 174.900 0.190 0.000 1.150 265 G CA -0.223 45.050 45.100 0.289 0.000 0.785 265 G HN 0.089 nan 8.290 nan 0.000 0.535 266 L N 0.510 121.825 121.223 0.154 0.000 2.282 266 L HA 0.302 4.640 4.340 -0.004 0.000 0.288 266 L C -1.392 175.509 176.870 0.052 0.000 1.033 266 L CA -1.827 53.066 54.840 0.088 0.000 0.807 266 L CB 2.224 44.327 42.059 0.072 0.000 1.209 266 L HN -0.102 nan 8.230 nan 0.000 0.423 267 P HA -0.092 nan 4.420 nan 0.000 0.218 267 P C -0.296 177.016 177.300 0.020 0.000 1.149 267 P CA 1.142 64.260 63.100 0.029 0.000 0.817 267 P CB 0.221 31.937 31.700 0.027 0.000 0.785 268 K N -1.189 119.222 120.400 0.019 0.000 2.523 268 K HA 0.389 4.707 4.320 -0.004 0.000 0.257 268 K C -3.036 173.571 176.600 0.012 0.000 0.932 268 K CA -2.318 53.978 56.287 0.014 0.000 0.812 268 K CB 1.616 34.123 32.500 0.011 0.000 1.326 268 K HN -0.335 nan 8.250 nan 0.000 0.433 269 P HA -0.035 nan 4.420 nan 0.000 0.265 269 P C -0.786 176.509 177.300 -0.009 0.000 1.187 269 P CA -0.306 62.800 63.100 0.010 0.000 0.766 269 P CB 0.368 32.085 31.700 0.029 0.000 0.820 270 L N 2.857 124.061 121.223 -0.032 0.000 2.334 270 L HA 0.327 4.665 4.340 -0.004 0.000 0.277 270 L C 0.509 177.287 176.870 -0.153 0.000 1.075 270 L CA 0.552 55.352 54.840 -0.067 0.000 0.804 270 L CB 1.002 43.026 42.059 -0.057 0.000 1.174 270 L HN 0.347 nan 8.230 nan 0.000 0.438 271 T N 4.913 119.353 114.554 -0.189 0.000 2.815 271 T HA 0.615 4.963 4.350 -0.004 0.000 0.289 271 T C -0.151 174.416 174.700 -0.221 0.000 1.000 271 T CA -0.357 61.529 62.100 -0.358 0.000 0.958 271 T CB 1.058 69.737 68.868 -0.314 0.000 0.944 271 T HN 0.268 nan 8.240 nan 0.000 0.442 272 L N 4.403 125.486 121.223 -0.233 0.000 2.346 272 L HA 0.781 5.119 4.340 -0.004 0.000 0.274 272 L C 0.183 177.044 176.870 -0.015 0.000 1.007 272 L CA -1.275 53.507 54.840 -0.097 0.000 0.818 272 L CB 1.514 43.527 42.059 -0.077 0.000 1.284 272 L HN 0.471 nan 8.230 nan 0.000 0.424 273 R N 1.284 121.834 120.500 0.083 0.000 2.837 273 R HA 0.314 4.652 4.340 -0.004 0.000 0.271 273 R C -1.352 175.119 176.300 0.285 0.000 0.993 273 R CA -0.745 55.479 56.100 0.206 0.000 0.931 273 R CB 1.636 32.025 30.300 0.147 0.000 1.206 273 R HN 0.820 nan 8.270 nan 0.000 0.474 274 W N 2.699 124.105 121.300 0.177 0.000 2.368 274 W HA 0.171 4.829 4.660 -0.004 0.000 0.316 274 W C -1.233 175.333 176.519 0.079 0.000 1.375 274 W CA 0.084 57.514 57.345 0.143 0.000 1.261 274 W CB 0.751 30.313 29.460 0.170 0.000 1.298 274 W HN 0.638 nan 8.180 nan 0.000 0.539 275 E N 7.689 127.432 120.200 -0.762 0.000 2.331 275 E HA 0.192 4.540 4.350 -0.004 0.000 0.243 275 E C -1.698 174.236 176.600 -1.110 0.000 0.925 275 E CA -1.519 54.443 56.400 -0.731 0.000 0.760 275 E CB 1.354 30.850 29.700 -0.340 0.000 1.254 275 E HN 0.334 nan 8.360 nan 0.000 0.419 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.656 63.100 -0.739 0.000 0.800 276 P CB 0.000 31.480 31.700 -0.367 0.000 0.726