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 1tvh_1_D 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 TLRWE 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.826 174.900 -0.124 0.000 0.946 1 G CA 0.000 45.026 45.100 -0.123 0.000 0.502 2 S N -0.946 114.638 115.700 -0.193 0.000 3.287 2 S HA 0.734 5.203 4.470 -0.001 0.000 0.324 2 S C -1.385 172.963 174.600 -0.420 0.000 1.205 2 S CA -0.648 57.442 58.200 -0.183 0.000 1.020 2 S CB 1.285 64.445 63.200 -0.066 0.000 1.398 2 S HN 0.332 nan 8.310 nan 0.000 0.679 3 H N 0.506 119.542 119.070 -0.057 0.000 2.821 3 H HA 0.670 5.226 4.556 -0.000 0.000 0.373 3 H C -1.001 174.302 175.328 -0.043 0.000 1.165 3 H CA -0.499 55.498 56.048 -0.084 0.000 1.154 3 H CB 1.863 31.489 29.762 -0.226 0.000 1.765 3 H HN 0.650 nan 8.280 nan 0.000 0.549 4 S N 1.524 117.316 115.700 0.154 0.000 2.549 4 S HA 0.594 5.063 4.470 -0.001 0.000 0.280 4 S C -0.594 174.125 174.600 0.199 0.000 1.109 4 S CA -0.964 57.337 58.200 0.168 0.000 0.905 4 S CB 2.634 65.954 63.200 0.200 0.000 1.081 4 S HN 0.597 nan 8.310 nan 0.000 0.477 5 M N 2.283 122.011 119.600 0.214 0.000 2.321 5 M HA 0.607 5.086 4.480 -0.001 0.000 0.315 5 M C -1.226 175.221 176.300 0.245 0.000 1.052 5 M CA -0.371 55.084 55.300 0.260 0.000 0.936 5 M CB 1.521 34.305 32.600 0.306 0.000 1.639 5 M HN 0.895 nan 8.290 nan 0.000 0.433 6 R N 2.868 123.470 120.500 0.169 0.000 2.686 6 R HA 0.540 4.880 4.340 -0.001 0.000 0.283 6 R C -2.045 174.051 176.300 -0.341 0.000 0.978 6 R CA -0.535 55.557 56.100 -0.012 0.000 0.897 6 R CB 2.288 32.541 30.300 -0.078 0.000 1.192 6 R HN 0.632 nan 8.270 nan 0.000 0.457 7 Y N 1.691 121.760 120.300 -0.385 0.000 2.393 7 Y HA 0.483 5.032 4.550 -0.001 0.000 0.341 7 Y C -0.681 174.679 175.900 -0.900 0.000 0.988 7 Y CA -0.511 57.241 58.100 -0.580 0.000 1.078 7 Y CB 1.458 39.515 38.460 -0.672 0.000 1.203 7 Y HN 0.387 nan 8.280 nan 0.000 0.453 8 F N 3.379 123.016 119.950 -0.522 0.000 2.507 8 F HA 0.623 5.150 4.527 -0.001 0.000 0.325 8 F C -1.163 174.243 175.800 -0.656 0.000 1.116 8 F CA -1.070 56.722 58.000 -0.347 0.000 0.930 8 F CB 1.309 40.212 39.000 -0.161 0.000 1.146 8 F HN 0.207 nan 8.300 nan 0.000 0.447 9 F N 0.525 120.557 119.950 0.136 0.000 2.561 9 F HA 0.620 5.147 4.527 -0.001 0.000 0.313 9 F C -0.263 175.599 175.800 0.103 0.000 1.126 9 F CA -0.848 57.183 58.000 0.051 0.000 0.918 9 F CB 2.482 41.624 39.000 0.237 0.000 1.199 9 F HN 0.210 nan 8.300 nan 0.000 0.444 10 T N 1.571 116.202 114.554 0.128 0.000 2.841 10 T HA 0.578 4.927 4.350 -0.001 0.000 0.285 10 T C -0.829 174.011 174.700 0.234 0.000 0.991 10 T CA -0.803 61.383 62.100 0.143 0.000 0.966 10 T CB 1.656 70.549 68.868 0.042 0.000 0.962 10 T HN 0.458 nan 8.240 nan 0.000 0.438 11 S N 1.914 117.796 115.700 0.303 0.000 2.532 11 S HA 0.710 5.179 4.470 -0.001 0.000 0.299 11 S C -0.704 174.014 174.600 0.196 0.000 1.105 11 S CA -0.673 57.736 58.200 0.348 0.000 1.018 11 S CB 1.468 64.968 63.200 0.500 0.000 1.021 11 S HN 0.510 nan 8.310 nan 0.000 0.483 12 V N 3.272 123.287 119.914 0.168 0.000 2.483 12 V HA 0.486 4.605 4.120 -0.001 0.000 0.297 12 V C 0.219 176.381 176.094 0.114 0.000 1.027 12 V CA -0.860 61.506 62.300 0.110 0.000 0.855 12 V CB 1.834 33.696 31.823 0.065 0.000 0.995 12 V HN 0.979 nan 8.190 nan 0.000 0.424 13 S N 5.059 120.829 115.700 0.116 0.000 2.592 13 S HA 0.641 5.110 4.470 -0.001 0.000 0.271 13 S C -0.001 174.639 174.600 0.065 0.000 1.326 13 S CA -0.710 57.554 58.200 0.106 0.000 1.024 13 S CB 0.707 63.991 63.200 0.140 0.000 0.921 13 S HN 0.869 nan 8.310 nan 0.000 0.527 14 R N -0.136 120.400 120.500 0.059 0.000 2.928 14 R HA 0.351 4.690 4.340 -0.001 0.000 0.248 14 R C -3.440 172.883 176.300 0.038 0.000 1.796 14 R CA -1.551 54.571 56.100 0.037 0.000 1.477 14 R CB 0.038 30.358 30.300 0.033 0.000 1.484 14 R HN 0.348 nan 8.270 nan 0.000 0.623 15 P HA 0.037 nan 4.420 nan 0.000 0.263 15 P C 0.894 178.210 177.300 0.028 0.000 1.195 15 P CA 1.326 64.450 63.100 0.039 0.000 0.762 15 P CB 0.924 32.651 31.700 0.045 0.000 0.799 16 G N 3.305 112.121 108.800 0.027 0.000 2.159 16 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.256 16 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.256 16 G C 0.813 175.724 174.900 0.019 0.000 0.977 16 G CA -0.151 44.962 45.100 0.021 0.000 0.652 16 G HN 0.574 nan 8.290 nan 0.000 0.531 17 R N -0.520 119.994 120.500 0.023 0.000 2.549 17 R HA 0.479 4.818 4.340 -0.001 0.000 0.399 17 R C 0.804 177.120 176.300 0.026 0.000 0.964 17 R CA 0.579 56.691 56.100 0.021 0.000 1.173 17 R CB 1.015 31.326 30.300 0.017 0.000 1.535 17 R HN 1.454 nan 8.270 nan 0.000 0.551 18 G N 0.994 109.813 108.800 0.031 0.000 2.354 18 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.582 18 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.582 18 G C -1.125 173.803 174.900 0.046 0.000 1.316 18 G CA -1.027 44.095 45.100 0.036 0.000 0.995 18 G HN 0.109 nan 8.290 nan 0.000 0.573 19 E N 0.589 120.820 120.200 0.052 0.000 2.425 19 E HA 0.341 4.690 4.350 -0.001 0.000 0.258 19 E C -1.977 174.675 176.600 0.085 0.000 1.151 19 E CA -0.612 55.827 56.400 0.064 0.000 0.958 19 E CB 0.323 30.061 29.700 0.063 0.000 0.968 19 E HN 0.290 nan 8.360 nan 0.000 0.451 20 P HA -0.049 nan 4.420 nan 0.000 0.264 20 P C -0.876 176.528 177.300 0.174 0.000 1.183 20 P CA 0.164 63.347 63.100 0.138 0.000 0.763 20 P CB 0.484 32.281 31.700 0.163 0.000 0.807 21 R N 3.444 124.039 120.500 0.158 0.000 2.570 21 R HA 0.320 4.659 4.340 -0.001 0.000 0.277 21 R C -1.213 175.259 176.300 0.287 0.000 1.039 21 R CA 0.377 56.579 56.100 0.170 0.000 1.065 21 R CB -0.607 29.755 30.300 0.104 0.000 0.964 21 R HN 0.375 nan 8.270 nan 0.000 0.428 22 F N 5.609 125.650 119.950 0.152 0.000 2.539 22 F HA 0.575 5.102 4.527 -0.001 0.000 0.318 22 F C -1.308 174.626 175.800 0.223 0.000 1.135 22 F CA -0.918 57.215 58.000 0.221 0.000 0.915 22 F CB 1.206 40.365 39.000 0.266 0.000 1.176 22 F HN 0.377 nan 8.300 nan 0.000 0.440 23 I N 5.460 125.761 120.570 -0.449 0.000 2.533 23 I HA 0.712 4.881 4.170 -0.001 0.000 0.290 23 I C -0.953 174.826 176.117 -0.562 0.000 1.056 23 I CA -0.968 60.123 61.300 -0.349 0.000 1.057 23 I CB 1.930 39.838 38.000 -0.153 0.000 1.240 23 I HN 0.776 nan 8.210 nan 0.000 0.423 24 A N 5.993 128.584 122.820 -0.382 0.000 2.386 24 A HA 0.920 5.239 4.320 -0.001 0.000 0.311 24 A C -0.895 176.544 177.584 -0.241 0.000 1.068 24 A CA -0.576 51.219 52.037 -0.402 0.000 0.743 24 A CB 2.004 20.845 19.000 -0.265 0.000 1.258 24 A HN 0.607 nan 8.150 nan 0.000 0.429 25 V N -0.898 118.850 119.914 -0.277 0.000 2.925 25 V HA 0.991 5.110 4.120 -0.001 0.000 0.311 25 V C -0.024 175.973 176.094 -0.163 0.000 1.104 25 V CA -0.107 62.087 62.300 -0.176 0.000 0.954 25 V CB 1.494 33.261 31.823 -0.092 0.000 1.022 25 V HN 1.610 nan 8.190 nan 0.000 0.427 26 G N 1.509 110.077 108.800 -0.387 0.000 2.495 26 G HA2 0.720 4.680 3.960 -0.001 0.000 0.318 26 G HA3 0.720 4.680 3.960 -0.001 0.000 0.318 26 G C -2.087 172.554 174.900 -0.433 0.000 1.257 26 G CA -0.688 44.005 45.100 -0.677 0.000 0.962 26 G HN 0.696 nan 8.290 nan 0.000 0.483 27 Y N 0.295 120.636 120.300 0.068 0.000 2.462 27 Y HA 0.511 5.061 4.550 -0.001 0.000 0.346 27 Y C -0.103 176.103 175.900 0.510 0.000 0.976 27 Y CA -0.735 57.590 58.100 0.374 0.000 1.044 27 Y CB 2.891 41.549 38.460 0.331 0.000 1.230 27 Y HN 0.374 nan 8.280 nan 0.000 0.455 28 V N 4.656 124.948 119.914 0.631 0.000 2.370 28 V HA 0.269 4.389 4.120 -0.001 0.000 0.283 28 V C -0.166 176.166 176.094 0.397 0.000 1.023 28 V CA -0.618 61.911 62.300 0.381 0.000 0.857 28 V CB 0.866 32.779 31.823 0.151 0.000 0.985 28 V HN 0.989 nan 8.190 nan 0.000 0.443 29 D N 3.465 124.060 120.400 0.326 0.000 3.608 29 D HA -0.234 4.405 4.640 -0.001 0.000 0.152 29 D C 0.452 176.949 176.300 0.327 0.000 0.971 29 D CA 1.764 55.928 54.000 0.274 0.000 1.072 29 D CB -0.311 40.660 40.800 0.286 0.000 0.507 29 D HN 0.712 nan 8.370 nan 0.000 0.520 30 D N 0.726 121.339 120.400 0.355 0.000 2.427 30 D HA 0.143 4.783 4.640 -0.001 0.000 0.224 30 D C -0.252 176.488 176.300 0.734 0.000 1.157 30 D CA 0.416 54.673 54.000 0.428 0.000 0.828 30 D CB 0.242 41.146 40.800 0.173 0.000 0.974 30 D HN 0.041 nan 8.370 nan 0.000 0.498 31 T N 0.970 115.941 114.554 0.695 0.000 2.791 31 T HA 0.178 4.527 4.350 -0.001 0.000 0.288 31 T C -0.001 174.884 174.700 0.308 0.000 0.999 31 T CA -0.538 61.874 62.100 0.521 0.000 0.952 31 T CB 2.401 71.566 68.868 0.495 0.000 0.938 31 T HN -0.031 nan 8.240 nan 0.000 0.444 32 Q N 2.445 122.179 119.800 -0.109 0.000 2.352 32 Q HA 0.308 4.647 4.340 -0.001 0.000 0.260 32 Q C -0.099 175.805 176.000 -0.160 0.000 0.976 32 Q CA -0.149 55.300 55.803 -0.589 0.000 0.881 32 Q CB 0.345 28.676 28.738 -0.677 0.000 1.235 32 Q HN 0.809 nan 8.270 nan 0.000 0.419 33 F N 2.085 121.827 119.950 -0.346 0.000 2.834 33 F HA 0.320 4.846 4.527 -0.001 0.000 0.332 33 F C -0.536 175.107 175.800 -0.262 0.000 1.056 33 F CA -0.450 57.294 58.000 -0.428 0.000 1.178 33 F CB 0.260 38.831 39.000 -0.715 0.000 1.037 33 F HN 0.185 nan 8.300 nan 0.000 0.580 34 V N 0.528 120.026 119.914 -0.693 0.000 3.114 34 V HA 0.865 4.985 4.120 -0.001 0.000 0.308 34 V C -0.840 175.100 176.094 -0.258 0.000 1.168 34 V CA -1.236 60.853 62.300 -0.351 0.000 1.015 34 V CB 1.883 33.522 31.823 -0.307 0.000 1.050 34 V HN 0.563 nan 8.190 nan 0.000 0.433 35 R N 1.730 122.178 120.500 -0.085 0.000 2.739 35 R HA 0.852 5.191 4.340 -0.001 0.000 0.271 35 R C -2.131 174.236 176.300 0.111 0.000 1.010 35 R CA -0.651 55.422 56.100 -0.045 0.000 0.897 35 R CB 2.137 32.382 30.300 -0.093 0.000 1.236 35 R HN 0.820 nan 8.270 nan 0.000 0.466 36 F N 1.314 121.234 119.950 -0.049 0.000 2.569 36 F HA 0.473 4.999 4.527 -0.001 0.000 0.312 36 F C -1.656 174.140 175.800 -0.006 0.000 1.109 36 F CA -0.611 57.403 58.000 0.022 0.000 0.919 36 F CB 2.407 41.484 39.000 0.128 0.000 1.211 36 F HN 0.777 nan 8.300 nan 0.000 0.446 37 D N 2.442 122.525 120.400 -0.528 0.000 2.696 37 D HA 0.208 4.847 4.640 -0.001 0.000 0.251 37 D C 0.526 176.487 176.300 -0.566 0.000 1.188 37 D CA -0.060 53.727 54.000 -0.355 0.000 0.876 37 D CB 2.059 42.728 40.800 -0.219 0.000 1.334 37 D HN 0.481 nan 8.370 nan 0.000 0.540 38 S N 2.620 118.222 115.700 -0.163 0.000 2.419 38 S HA -0.197 4.273 4.470 -0.001 0.000 0.235 38 S C 0.916 175.493 174.600 -0.037 0.000 1.019 38 S CA 1.037 59.247 58.200 0.018 0.000 0.982 38 S CB -0.062 63.318 63.200 0.300 0.000 0.789 38 S HN 0.457 nan 8.310 nan 0.000 0.490 39 D N 1.853 122.220 120.400 -0.056 0.000 2.339 39 D HA 0.469 5.108 4.640 -0.001 0.000 0.217 39 D C 0.720 176.970 176.300 -0.084 0.000 1.050 39 D CA 0.554 54.527 54.000 -0.045 0.000 0.856 39 D CB 0.182 40.969 40.800 -0.022 0.000 0.922 39 D HN 0.616 nan 8.370 nan 0.000 0.518 40 A N 0.285 123.014 122.820 -0.151 0.000 2.287 40 A HA 0.602 4.921 4.320 -0.001 0.000 0.273 40 A C 1.554 179.065 177.584 -0.121 0.000 1.091 40 A CA 0.161 52.112 52.037 -0.143 0.000 0.817 40 A CB 0.718 19.609 19.000 -0.183 0.000 1.069 40 A HN 0.109 nan 8.150 nan 0.000 0.492 41 A N 0.530 123.297 122.820 -0.089 0.000 1.969 41 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 41 A C 2.365 179.914 177.584 -0.058 0.000 1.169 41 A CA 2.330 54.330 52.037 -0.061 0.000 0.635 41 A CB -1.009 17.961 19.000 -0.049 0.000 0.810 41 A HN 1.628 nan 8.150 nan 0.000 0.445 42 S N -1.832 113.821 115.700 -0.078 0.000 2.406 42 S HA -0.138 4.331 4.470 -0.001 0.000 0.228 42 S C 0.906 175.500 174.600 -0.010 0.000 1.020 42 S CA 1.070 59.240 58.200 -0.050 0.000 0.965 42 S CB -0.285 62.877 63.200 -0.064 0.000 0.798 42 S HN 0.523 nan 8.310 nan 0.000 0.488 43 Q N 0.394 120.170 119.800 -0.041 0.000 2.457 43 Q HA -0.154 4.186 4.340 -0.001 0.000 0.283 43 Q C -0.526 175.653 176.000 0.299 0.000 1.234 43 Q CA 1.020 56.877 55.803 0.090 0.000 0.877 43 Q CB -1.597 27.216 28.738 0.126 0.000 1.250 43 Q HN 0.738 nan 8.270 nan 0.000 0.481 44 R N -0.509 120.128 120.500 0.228 0.000 2.807 44 R HA 0.553 4.892 4.340 -0.001 0.000 0.276 44 R C 0.076 176.633 176.300 0.429 0.000 0.979 44 R CA -1.248 55.037 56.100 0.308 0.000 0.928 44 R CB 1.069 31.450 30.300 0.136 0.000 1.191 44 R HN 0.084 nan 8.270 nan 0.000 0.471 45 M N 1.938 121.823 119.600 0.474 0.000 2.252 45 M HA 0.042 4.522 4.480 -0.001 0.000 0.348 45 M C -0.742 175.737 176.300 0.300 0.000 1.334 45 M CA 1.277 56.840 55.300 0.439 0.000 1.071 45 M CB 0.319 33.161 32.600 0.405 0.000 1.763 45 M HN 0.410 nan 8.290 nan 0.000 0.452 46 E N 6.081 126.377 120.200 0.161 0.000 2.288 46 E HA 0.529 4.879 4.350 -0.001 0.000 0.268 46 E C -2.559 173.981 176.600 -0.099 0.000 0.885 46 E CA -2.104 54.218 56.400 -0.131 0.000 0.767 46 E CB 1.503 31.128 29.700 -0.125 0.000 1.220 46 E HN 0.456 nan 8.360 nan 0.000 0.427 47 P HA 0.151 nan 4.420 nan 0.000 0.275 47 P C -0.303 176.917 177.300 -0.134 0.000 1.227 47 P CA -0.304 62.739 63.100 -0.094 0.000 0.781 47 P CB 0.934 32.510 31.700 -0.208 0.000 0.906 48 R N 0.732 121.144 120.500 -0.147 0.000 2.566 48 R HA 0.513 4.853 4.340 -0.001 0.000 0.388 48 R C -0.049 176.124 176.300 -0.212 0.000 0.989 48 R CA -0.311 55.684 56.100 -0.176 0.000 1.164 48 R CB 0.689 30.874 30.300 -0.192 0.000 1.459 48 R HN 0.569 nan 8.270 nan 0.000 0.553 49 A N 1.051 123.685 122.820 -0.311 0.000 2.515 49 A HA 0.615 4.935 4.320 -0.001 0.000 0.298 49 A C -2.154 175.169 177.584 -0.434 0.000 1.059 49 A CA -1.183 50.576 52.037 -0.463 0.000 0.698 49 A CB 1.912 20.283 19.000 -1.049 0.000 1.289 49 A HN -0.173 nan 8.150 nan 0.000 0.404 50 P HA -0.110 nan 4.420 nan 0.000 0.218 50 P C 1.117 178.389 177.300 -0.046 0.000 1.149 50 P CA 1.324 64.371 63.100 -0.088 0.000 0.817 50 P CB -0.101 31.617 31.700 0.030 0.000 0.785 51 W N -1.027 120.290 121.300 0.028 0.000 3.047 51 W HA 0.232 4.892 4.660 -0.000 0.000 0.250 51 W C 1.126 177.661 176.519 0.026 0.000 1.314 51 W CA -0.288 57.069 57.345 0.020 0.000 1.540 51 W CB -1.091 28.368 29.460 -0.003 0.000 1.127 51 W HN -0.138 nan 8.180 nan 0.000 0.679 52 I N 1.569 121.987 120.570 -0.254 0.000 3.645 52 I HA 0.011 4.180 4.170 -0.001 0.000 0.300 52 I C 2.073 178.274 176.117 0.140 0.000 1.260 52 I CA 0.811 62.033 61.300 -0.128 0.000 1.365 52 I CB -0.155 37.670 38.000 -0.292 0.000 1.077 52 I HN -0.171 nan 8.210 nan 0.000 0.439 53 E N 0.469 120.735 120.200 0.111 0.000 2.267 53 E HA -0.277 4.072 4.350 -0.001 0.000 0.197 53 E C 1.740 178.469 176.600 0.215 0.000 0.998 53 E CA 1.213 57.715 56.400 0.171 0.000 0.830 53 E CB -0.158 29.566 29.700 0.040 0.000 0.751 53 E HN 0.696 nan 8.360 nan 0.000 0.491 54 Q N 0.896 120.795 119.800 0.164 0.000 2.435 54 Q HA -0.015 4.325 4.340 -0.001 0.000 0.207 54 Q C 0.137 176.227 176.000 0.150 0.000 0.956 54 Q CA 0.444 56.336 55.803 0.148 0.000 0.917 54 Q CB 0.083 28.893 28.738 0.121 0.000 0.997 54 Q HN 0.047 nan 8.270 nan 0.000 0.497 55 E N 1.857 122.126 120.200 0.116 0.000 2.413 55 E HA 0.177 4.527 4.350 -0.001 0.000 0.263 55 E C 0.234 176.946 176.600 0.186 0.000 1.015 55 E CA 0.510 56.887 56.400 -0.038 0.000 0.916 55 E CB 0.826 30.080 29.700 -0.744 0.000 0.947 55 E HN 0.360 nan 8.360 nan 0.000 0.440 56 G N 2.422 111.327 108.800 0.174 0.000 2.525 56 G HA2 0.211 4.170 3.960 -0.001 0.000 0.287 56 G HA3 0.211 4.170 3.960 -0.001 0.000 0.287 56 G C -1.560 173.542 174.900 0.337 0.000 1.350 56 G CA -0.846 44.404 45.100 0.249 0.000 1.039 56 G HN 0.303 nan 8.290 nan 0.000 0.513 57 P HA -0.056 nan 4.420 nan 0.000 0.218 57 P C 1.086 178.532 177.300 0.243 0.000 1.149 57 P CA 1.106 64.385 63.100 0.299 0.000 0.817 57 P CB 0.292 32.108 31.700 0.194 0.000 0.785 58 E N -1.208 119.101 120.200 0.182 0.000 2.153 58 E HA -0.191 4.158 4.350 -0.001 0.000 0.194 58 E C 2.051 178.706 176.600 0.092 0.000 0.988 58 E CA 0.938 57.415 56.400 0.127 0.000 0.811 58 E CB -1.006 28.766 29.700 0.119 0.000 0.746 58 E HN 0.348 nan 8.360 nan 0.000 0.466 59 Y N -0.746 119.532 120.300 -0.037 0.000 2.109 59 Y HA -0.229 4.321 4.550 -0.001 0.000 0.285 59 Y C 1.641 177.391 175.900 -0.249 0.000 1.131 59 Y CA 1.671 59.639 58.100 -0.220 0.000 1.121 59 Y CB -0.332 37.884 38.460 -0.407 0.000 0.987 59 Y HN 0.056 nan 8.280 nan 0.000 0.495 60 W N 0.873 122.340 121.300 0.277 0.000 2.358 60 W HA -0.181 4.478 4.660 -0.001 0.000 0.303 60 W C 2.125 178.673 176.519 0.048 0.000 1.208 60 W CA 1.036 58.482 57.345 0.170 0.000 1.274 60 W CB -0.404 29.168 29.460 0.187 0.000 1.138 60 W HN 0.083 nan 8.180 nan 0.000 0.515 61 D N -0.549 119.984 120.400 0.222 0.000 2.144 61 D HA -0.108 4.532 4.640 -0.001 0.000 0.200 61 D C 2.367 178.683 176.300 0.028 0.000 0.978 61 D CA 1.766 55.840 54.000 0.123 0.000 0.833 61 D CB -1.010 39.849 40.800 0.099 0.000 0.961 61 D HN 0.233 nan 8.370 nan 0.000 0.470 62 G N 0.822 109.596 108.800 -0.044 0.000 2.394 62 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.215 62 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.215 62 G C 1.494 176.287 174.900 -0.178 0.000 1.165 62 G CA 0.260 45.289 45.100 -0.118 0.000 0.784 62 G HN 0.131 nan 8.290 nan 0.000 0.535 63 E N 0.627 120.671 120.200 -0.260 0.000 2.150 63 E HA -0.067 4.283 4.350 -0.001 0.000 0.193 63 E C 2.674 179.211 176.600 -0.104 0.000 0.985 63 E CA 1.089 57.338 56.400 -0.252 0.000 0.814 63 E CB -0.560 28.898 29.700 -0.403 0.000 0.752 63 E HN 0.311 nan 8.360 nan 0.000 0.466 64 T N 1.338 115.885 114.554 -0.012 0.000 2.777 64 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 64 T C 1.915 176.558 174.700 -0.095 0.000 1.040 64 T CA 1.270 63.368 62.100 -0.003 0.000 1.141 64 T CB -0.047 68.888 68.868 0.111 0.000 0.868 64 T HN 0.170 nan 8.240 nan 0.000 0.444 65 R N 1.307 121.766 120.500 -0.069 0.000 2.073 65 R HA -0.091 4.248 4.340 -0.001 0.000 0.234 65 R C 2.147 178.378 176.300 -0.115 0.000 1.134 65 R CA 1.556 57.606 56.100 -0.083 0.000 0.952 65 R CB -0.105 30.159 30.300 -0.059 0.000 0.850 65 R HN 0.298 nan 8.270 nan 0.000 0.433 66 K N -0.020 120.311 120.400 -0.114 0.000 2.097 66 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 66 K C 2.000 178.582 176.600 -0.030 0.000 1.050 66 K CA 1.181 57.422 56.287 -0.076 0.000 0.938 66 K CB -0.157 32.288 32.500 -0.091 0.000 0.718 66 K HN 0.038 nan 8.250 nan 0.000 0.442 67 V N 1.560 121.382 119.914 -0.153 0.000 2.453 67 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 67 V C 1.733 177.600 176.094 -0.378 0.000 1.048 67 V CA 1.701 63.880 62.300 -0.203 0.000 1.049 67 V CB -0.134 31.543 31.823 -0.244 0.000 0.672 67 V HN 0.226 nan 8.190 nan 0.000 0.457 68 K N 0.003 120.139 120.400 -0.441 0.000 2.097 68 K HA -0.071 4.249 4.320 -0.001 0.000 0.206 68 K C 2.190 178.602 176.600 -0.314 0.000 1.049 68 K CA 1.417 57.464 56.287 -0.401 0.000 0.933 68 K CB -0.367 31.992 32.500 -0.236 0.000 0.717 68 K HN 0.551 nan 8.250 nan 0.000 0.442 69 A N 0.615 123.300 122.820 -0.226 0.000 1.929 69 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 69 A C 1.604 179.027 177.584 -0.269 0.000 1.176 69 A CA 1.341 53.254 52.037 -0.207 0.000 0.628 69 A CB -0.614 18.287 19.000 -0.165 0.000 0.816 69 A HN 0.258 nan 8.150 nan 0.000 0.444 70 H N -0.574 118.260 119.070 -0.393 0.000 2.319 70 H HA -0.108 4.448 4.556 -0.001 0.000 0.299 70 H C 2.654 177.542 175.328 -0.733 0.000 1.092 70 H CA 1.865 57.606 56.048 -0.510 0.000 1.302 70 H CB -0.239 29.222 29.762 -0.500 0.000 1.373 70 H HN 0.510 nan 8.280 nan 0.000 0.497 71 S N -0.217 114.895 115.700 -0.981 0.000 2.370 71 S HA -0.279 4.190 4.470 -0.001 0.000 0.226 71 S C 2.223 176.556 174.600 -0.445 0.000 1.033 71 S CA 1.732 59.195 58.200 -1.228 0.000 1.011 71 S CB -0.146 62.292 63.200 -1.270 0.000 0.852 71 S HN 0.368 nan 8.310 nan 0.000 0.457 72 Q N 0.815 120.424 119.800 -0.317 0.000 2.061 72 Q HA -0.069 4.271 4.340 -0.001 0.000 0.204 72 Q C 2.142 178.085 176.000 -0.095 0.000 0.984 72 Q CA 2.590 58.296 55.803 -0.161 0.000 0.846 72 Q CB -1.306 27.344 28.738 -0.147 0.000 0.902 72 Q HN 0.600 nan 8.270 nan 0.000 0.421 73 T N -0.162 114.322 114.554 -0.118 0.000 2.720 73 T HA -0.177 4.173 4.350 -0.001 0.000 0.268 73 T C 1.451 176.232 174.700 0.136 0.000 1.037 73 T CA 1.693 63.781 62.100 -0.020 0.000 1.144 73 T CB -0.454 68.376 68.868 -0.063 0.000 0.864 73 T HN 0.535 nan 8.240 nan 0.000 0.444 74 H N 0.427 119.503 119.070 0.009 0.000 2.423 74 H HA 0.062 4.617 4.556 -0.001 0.000 0.297 74 H C 2.690 178.061 175.328 0.072 0.000 1.075 74 H CA 0.578 56.689 56.048 0.105 0.000 1.342 74 H CB 0.173 30.050 29.762 0.192 0.000 1.395 74 H HN 0.235 nan 8.280 nan 0.000 0.530 75 R N 0.258 120.844 120.500 0.143 0.000 2.073 75 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 75 R C 2.415 178.742 176.300 0.045 0.000 1.134 75 R CA 1.154 57.303 56.100 0.082 0.000 0.952 75 R CB -0.383 29.938 30.300 0.036 0.000 0.850 75 R HN 0.118 nan 8.270 nan 0.000 0.433 76 V N 1.914 121.844 119.914 0.027 0.000 2.255 76 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 76 V C 1.685 177.760 176.094 -0.031 0.000 1.051 76 V CA 2.053 64.349 62.300 -0.007 0.000 1.018 76 V CB -0.517 31.298 31.823 -0.013 0.000 0.641 76 V HN 0.247 nan 8.190 nan 0.000 0.445 77 D N 0.111 120.514 120.400 0.006 0.000 2.133 77 D HA -0.177 4.463 4.640 -0.001 0.000 0.195 77 D C 2.098 178.328 176.300 -0.116 0.000 0.997 77 D CA 1.337 55.309 54.000 -0.046 0.000 0.840 77 D CB -0.384 40.466 40.800 0.084 0.000 0.947 77 D HN 0.357 nan 8.370 nan 0.000 0.452 78 L N 0.249 121.457 121.223 -0.025 0.000 2.079 78 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 78 L C 2.538 179.367 176.870 -0.067 0.000 1.081 78 L CA 1.462 56.297 54.840 -0.009 0.000 0.752 78 L CB -0.588 41.527 42.059 0.092 0.000 0.896 78 L HN 0.099 nan 8.230 nan 0.000 0.433 79 G N -1.234 107.523 108.800 -0.072 0.000 2.394 79 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.215 79 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.215 79 G C 1.588 176.378 174.900 -0.182 0.000 1.165 79 G CA 1.036 46.083 45.100 -0.088 0.000 0.784 79 G HN 0.262 nan 8.290 nan 0.000 0.535 80 T N 1.561 115.953 114.554 -0.269 0.000 2.746 80 T HA -0.043 4.307 4.350 -0.001 0.000 0.267 80 T C 2.272 176.544 174.700 -0.714 0.000 1.039 80 T CA 0.610 62.408 62.100 -0.502 0.000 1.142 80 T CB -0.113 68.437 68.868 -0.530 0.000 0.866 80 T HN -0.013 nan 8.240 nan 0.000 0.444 81 L N 1.133 122.014 121.223 -0.569 0.000 2.093 81 L HA 0.100 4.440 4.340 -0.001 0.000 0.208 81 L C 2.518 179.272 176.870 -0.193 0.000 1.085 81 L CA 1.408 55.936 54.840 -0.519 0.000 0.755 81 L CB -1.094 40.397 42.059 -0.946 0.000 0.904 81 L HN 0.218 nan 8.230 nan 0.000 0.435 82 R N -0.576 119.825 120.500 -0.164 0.000 2.091 82 R HA -0.163 4.176 4.340 -0.001 0.000 0.238 82 R C 2.191 178.481 176.300 -0.017 0.000 1.136 82 R CA 1.430 57.493 56.100 -0.060 0.000 0.959 82 R CB -0.742 29.525 30.300 -0.054 0.000 0.856 82 R HN 0.457 nan 8.270 nan 0.000 0.437 83 G N 0.148 108.893 108.800 -0.091 0.000 2.418 83 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 83 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 83 G C 1.030 175.950 174.900 0.034 0.000 1.158 83 G CA 0.519 45.588 45.100 -0.052 0.000 0.771 83 G HN 0.234 nan 8.290 nan 0.000 0.545 84 Y N -0.337 119.888 120.300 -0.124 0.000 2.242 84 Y HA 0.028 4.578 4.550 -0.001 0.000 0.291 84 Y C 2.070 177.769 175.900 -0.336 0.000 1.137 84 Y CA -0.006 57.935 58.100 -0.265 0.000 1.181 84 Y CB -0.638 37.573 38.460 -0.414 0.000 0.989 84 Y HN 0.310 nan 8.280 nan 0.000 0.527 85 Y N -0.239 120.138 120.300 0.128 0.000 2.457 85 Y HA 0.136 4.685 4.550 -0.001 0.000 0.263 85 Y C 1.018 176.957 175.900 0.065 0.000 1.164 85 Y CA -0.161 58.001 58.100 0.103 0.000 1.274 85 Y CB -0.500 38.043 38.460 0.139 0.000 1.097 85 Y HN 0.166 nan 8.280 nan 0.000 0.523 86 N N 1.571 120.355 118.700 0.140 0.000 2.725 86 N HA -0.248 4.492 4.740 -0.001 0.000 0.251 86 N C -0.676 174.893 175.510 0.098 0.000 1.031 86 N CA -0.005 53.101 53.050 0.094 0.000 0.720 86 N CB -0.504 38.027 38.487 0.073 0.000 0.930 86 N HN 0.521 nan 8.380 nan 0.000 0.543 87 Q N 0.335 120.192 119.800 0.095 0.000 2.214 87 Q HA 0.399 4.738 4.340 -0.001 0.000 0.251 87 Q C 0.376 176.421 176.000 0.075 0.000 0.936 87 Q CA -0.541 55.313 55.803 0.084 0.000 0.894 87 Q CB 1.554 30.305 28.738 0.021 0.000 1.252 87 Q HN 0.426 nan 8.270 nan 0.000 0.448 88 S N 0.133 115.895 115.700 0.103 0.000 2.655 88 S HA 0.062 4.532 4.470 -0.001 0.000 0.265 88 S C 0.898 175.558 174.600 0.100 0.000 1.240 88 S CA -0.448 57.803 58.200 0.086 0.000 0.986 88 S CB 0.807 64.053 63.200 0.076 0.000 0.985 88 S HN 0.771 nan 8.310 nan 0.000 0.562 89 E N 0.521 120.766 120.200 0.074 0.000 2.299 89 E HA 0.012 4.362 4.350 -0.001 0.000 0.193 89 E C 1.808 178.457 176.600 0.081 0.000 0.998 89 E CA 0.961 57.405 56.400 0.073 0.000 0.851 89 E CB -0.642 29.087 29.700 0.049 0.000 0.795 89 E HN 0.705 nan 8.360 nan 0.000 0.492 90 A N 2.084 124.947 122.820 0.071 0.000 1.968 90 A HA 0.138 4.458 4.320 -0.001 0.000 0.217 90 A C 1.660 179.271 177.584 0.044 0.000 1.169 90 A CA 0.977 53.045 52.037 0.051 0.000 0.638 90 A CB -0.769 18.253 19.000 0.036 0.000 0.812 90 A HN 0.302 nan 8.150 nan 0.000 0.446 91 G N -0.431 108.410 108.800 0.069 0.000 2.503 91 G HA2 0.395 4.355 3.960 -0.001 0.000 0.257 91 G HA3 0.395 4.355 3.960 -0.001 0.000 0.257 91 G C 0.044 174.885 174.900 -0.098 0.000 1.214 91 G CA 0.451 45.529 45.100 -0.035 0.000 0.839 91 G HN 0.317 nan 8.290 nan 0.000 0.559 92 S N 0.655 116.219 115.700 -0.226 0.000 2.523 92 S HA 0.390 4.859 4.470 -0.001 0.000 0.275 92 S C -0.237 174.066 174.600 -0.495 0.000 1.281 92 S CA -0.657 57.420 58.200 -0.206 0.000 1.050 92 S CB 0.048 63.177 63.200 -0.119 0.000 0.937 92 S HN 0.581 nan 8.310 nan 0.000 0.492 93 H N 2.134 121.204 119.070 0.000 0.000 2.834 93 H HA 0.492 5.048 4.556 -0.001 0.000 0.369 93 H C -0.656 174.668 175.328 -0.007 0.000 1.174 93 H CA -0.605 55.418 56.048 -0.042 0.000 1.165 93 H CB 1.998 31.788 29.762 0.048 0.000 1.820 93 H HN 0.523 nan 8.280 nan 0.000 0.558 94 T N 2.041 116.623 114.554 0.046 0.000 2.879 94 T HA 0.351 4.701 4.350 -0.001 0.000 0.290 94 T C -0.213 174.538 174.700 0.085 0.000 0.993 94 T CA -0.778 61.345 62.100 0.039 0.000 0.975 94 T CB 1.187 70.036 68.868 -0.033 0.000 0.981 94 T HN 0.437 nan 8.240 nan 0.000 0.439 95 V N 1.943 121.896 119.914 0.066 0.000 2.459 95 V HA 0.748 4.868 4.120 -0.001 0.000 0.295 95 V C -0.747 175.233 176.094 -0.189 0.000 1.029 95 V CA -0.892 61.346 62.300 -0.103 0.000 0.874 95 V CB 1.572 33.230 31.823 -0.274 0.000 0.985 95 V HN 0.850 nan 8.190 nan 0.000 0.438 96 Q N 2.993 122.637 119.800 -0.260 0.000 2.375 96 Q HA 0.691 5.030 4.340 -0.001 0.000 0.271 96 Q C -0.903 174.999 176.000 -0.164 0.000 1.074 96 Q CA -0.724 55.026 55.803 -0.089 0.000 0.808 96 Q CB 3.343 32.097 28.738 0.026 0.000 1.327 96 Q HN 0.851 nan 8.270 nan 0.000 0.441 97 R N 2.296 122.883 120.500 0.145 0.000 2.673 97 R HA 0.637 4.976 4.340 -0.001 0.000 0.281 97 R C -1.752 174.756 176.300 0.346 0.000 0.991 97 R CA -0.609 55.660 56.100 0.282 0.000 0.896 97 R CB 1.741 32.319 30.300 0.463 0.000 1.201 97 R HN 0.623 nan 8.270 nan 0.000 0.457 98 M N 4.898 124.637 119.600 0.232 0.000 2.324 98 M HA 0.343 4.823 4.480 -0.001 0.000 0.288 98 M C -2.180 174.200 176.300 0.132 0.000 1.097 98 M CA -0.611 54.705 55.300 0.026 0.000 0.928 98 M CB 1.881 34.449 32.600 -0.053 0.000 1.648 98 M HN 0.711 nan 8.290 nan 0.000 0.460 99 Y N 1.686 122.049 120.300 0.105 0.000 2.597 99 Y HA 0.941 5.490 4.550 -0.001 0.000 0.340 99 Y C -0.486 175.572 175.900 0.265 0.000 1.097 99 Y CA -0.431 57.782 58.100 0.188 0.000 1.037 99 Y CB 1.165 39.627 38.460 0.004 0.000 1.305 99 Y HN 0.963 nan 8.280 nan 0.000 0.463 100 G N -0.481 108.524 108.800 0.342 0.000 2.336 100 G HA2 0.466 4.426 3.960 -0.001 0.000 0.286 100 G HA3 0.466 4.426 3.960 -0.001 0.000 0.286 100 G C -1.638 172.960 174.900 -0.504 0.000 1.269 100 G CA -0.397 44.794 45.100 0.152 0.000 0.873 100 G HN 1.575 nan 8.290 nan 0.000 0.494 101 c N -0.869 117.590 118.600 -0.236 0.000 2.802 101 c HA 0.897 5.466 4.570 -0.001 0.000 0.307 101 c C -1.325 172.741 174.090 -0.040 0.000 1.222 101 c CA -1.202 55.008 56.329 -0.198 0.000 1.580 101 c CB 1.649 44.197 42.510 0.064 0.000 2.119 101 c HN 0.684 nan 8.230 nan 0.000 0.479 102 D N 1.048 121.408 120.400 -0.066 0.000 2.350 102 D HA 0.671 5.310 4.640 -0.001 0.000 0.245 102 D C -0.055 176.179 176.300 -0.111 0.000 1.036 102 D CA -0.091 53.905 54.000 -0.006 0.000 0.848 102 D CB 2.137 42.957 40.800 0.033 0.000 1.307 102 D HN 0.865 nan 8.370 nan 0.000 0.469 103 V N -1.225 118.667 119.914 -0.036 0.000 3.019 103 V HA 0.980 5.100 4.120 -0.001 0.000 0.317 103 V C 0.639 176.749 176.094 0.027 0.000 1.094 103 V CA -0.736 61.557 62.300 -0.013 0.000 1.000 103 V CB 1.495 33.327 31.823 0.016 0.000 1.060 103 V HN 0.487 nan 8.190 nan 0.000 0.443 104 G N 0.881 109.728 108.800 0.079 0.000 2.509 104 G HA2 0.409 4.368 3.960 -0.001 0.000 0.269 104 G HA3 0.409 4.368 3.960 -0.001 0.000 0.269 104 G C 0.958 176.000 174.900 0.237 0.000 1.416 104 G CA 0.125 45.290 45.100 0.109 0.000 1.052 104 G HN 1.377 nan 8.290 nan 0.000 0.542 105 S N -0.295 115.519 115.700 0.190 0.000 2.428 105 S HA -0.101 4.369 4.470 -0.001 0.000 0.230 105 S C 1.417 176.149 174.600 0.221 0.000 1.014 105 S CA 1.443 59.779 58.200 0.227 0.000 0.957 105 S CB -0.159 63.106 63.200 0.109 0.000 0.784 105 S HN 0.628 nan 8.310 nan 0.000 0.499 106 D N -0.619 119.882 120.400 0.168 0.000 2.349 106 D HA -0.068 4.571 4.640 -0.001 0.000 0.224 106 D C -0.283 176.144 176.300 0.212 0.000 1.029 106 D CA -0.312 53.750 54.000 0.103 0.000 0.879 106 D CB -0.922 39.921 40.800 0.071 0.000 0.906 106 D HN 0.411 nan 8.370 nan 0.000 0.528 107 W N 1.129 122.452 121.300 0.038 0.000 5.538 107 W HA -0.243 4.416 4.660 -0.002 0.000 0.377 107 W C -0.218 176.327 176.519 0.043 0.000 1.406 107 W CA -0.435 56.934 57.345 0.041 0.000 0.940 107 W CB -2.279 27.189 29.460 0.014 0.000 2.536 107 W HN 0.067 nan 8.180 nan 0.000 1.504 108 R N -0.044 120.600 120.500 0.240 0.000 2.668 108 R HA 0.429 4.768 4.340 -0.001 0.000 0.279 108 R C 0.083 176.494 176.300 0.185 0.000 0.976 108 R CA -1.483 54.731 56.100 0.189 0.000 0.978 108 R CB 0.422 30.810 30.300 0.146 0.000 1.133 108 R HN -0.130 nan 8.270 nan 0.000 0.484 109 F N 1.885 121.861 119.950 0.043 0.000 2.604 109 F HA -0.158 4.369 4.527 -0.000 0.000 0.393 109 F C 0.801 176.622 175.800 0.035 0.000 1.043 109 F CA 0.374 58.389 58.000 0.024 0.000 1.227 109 F CB 0.441 39.444 39.000 0.005 0.000 1.016 109 F HN 0.397 nan 8.300 nan 0.000 0.556 110 L N 5.118 125.995 121.223 -0.577 0.000 2.347 110 L HA 0.370 4.709 4.340 -0.001 0.000 0.196 110 L C 0.369 176.803 176.870 -0.727 0.000 1.072 110 L CA 0.821 55.390 54.840 -0.452 0.000 0.817 110 L CB -0.192 41.732 42.059 -0.226 0.000 1.029 110 L HN 0.695 nan 8.230 nan 0.000 0.478 111 R N -1.990 117.884 120.500 -1.044 0.000 2.629 111 R HA 0.551 4.891 4.340 -0.001 0.000 0.266 111 R C -1.231 174.817 176.300 -0.420 0.000 1.051 111 R CA -0.161 55.614 56.100 -0.541 0.000 0.895 111 R CB 1.528 31.770 30.300 -0.097 0.000 1.246 111 R HN 0.145 nan 8.270 nan 0.000 0.459 112 G N 1.490 110.303 108.800 0.020 0.000 2.574 112 G HA2 0.682 4.642 3.960 -0.001 0.000 0.299 112 G HA3 0.682 4.642 3.960 -0.001 0.000 0.299 112 G C -1.888 173.022 174.900 0.016 0.000 1.298 112 G CA -0.586 44.488 45.100 -0.043 0.000 0.952 112 G HN 0.455 nan 8.290 nan 0.000 0.477 113 Y N -1.522 118.937 120.300 0.264 0.000 2.571 113 Y HA 0.779 5.328 4.550 -0.001 0.000 0.341 113 Y C -0.737 175.394 175.900 0.386 0.000 1.076 113 Y CA -1.451 56.806 58.100 0.261 0.000 1.029 113 Y CB 2.006 40.583 38.460 0.194 0.000 1.308 113 Y HN 0.800 nan 8.280 nan 0.000 0.461 114 H N 1.619 120.960 119.070 0.451 0.000 3.240 114 H HA 0.423 4.978 4.556 -0.001 0.000 0.329 114 H C -1.677 173.966 175.328 0.526 0.000 1.024 114 H CA -0.493 55.855 56.048 0.501 0.000 1.487 114 H CB 1.210 31.208 29.762 0.393 0.000 1.909 114 H HN 0.794 nan 8.280 nan 0.000 0.465 115 Q N 3.966 124.126 119.800 0.600 0.000 2.456 115 Q HA 0.331 4.671 4.340 -0.001 0.000 0.283 115 Q C -1.806 174.549 176.000 0.592 0.000 1.084 115 Q CA -1.226 54.933 55.803 0.593 0.000 0.801 115 Q CB 2.972 31.959 28.738 0.415 0.000 1.434 115 Q HN 0.531 nan 8.270 nan 0.000 0.419 116 Y N -0.120 120.447 120.300 0.445 0.000 2.524 116 Y HA 0.722 5.272 4.550 -0.001 0.000 0.347 116 Y C -1.739 174.375 175.900 0.356 0.000 1.005 116 Y CA -0.457 57.887 58.100 0.407 0.000 1.025 116 Y CB 2.498 41.254 38.460 0.493 0.000 1.275 116 Y HN 0.967 nan 8.280 nan 0.000 0.460 117 A N 4.090 127.056 122.820 0.243 0.000 2.414 117 A HA 0.642 4.961 4.320 -0.001 0.000 0.306 117 A C -2.585 175.127 177.584 0.214 0.000 1.054 117 A CA -0.564 51.640 52.037 0.278 0.000 0.724 117 A CB 1.086 20.184 19.000 0.165 0.000 1.267 117 A HN 0.652 nan 8.150 nan 0.000 0.418 118 Y N 1.444 121.811 120.300 0.113 0.000 2.341 118 Y HA 0.423 4.973 4.550 -0.001 0.000 0.338 118 Y C -0.111 175.782 175.900 -0.012 0.000 0.965 118 Y CA -1.009 57.087 58.100 -0.008 0.000 1.108 118 Y CB 1.124 39.529 38.460 -0.091 0.000 1.180 118 Y HN 0.890 nan 8.280 nan 0.000 0.458 119 D N 4.440 124.563 120.400 -0.461 0.000 2.701 119 D HA -0.198 4.441 4.640 -0.001 0.000 0.235 119 D C 1.186 177.396 176.300 -0.151 0.000 1.155 119 D CA 1.926 55.712 54.000 -0.356 0.000 0.649 119 D CB -1.133 39.357 40.800 -0.516 0.000 1.050 119 D HN 1.229 nan 8.370 nan 0.000 0.425 120 G N -1.330 107.432 108.800 -0.064 0.000 2.179 120 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.260 120 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.260 120 G C 0.295 175.210 174.900 0.024 0.000 0.977 120 G CA 0.517 45.607 45.100 -0.016 0.000 0.641 120 G HN 0.363 nan 8.290 nan 0.000 0.533 121 K N 1.184 121.615 120.400 0.051 0.000 2.221 121 K HA 0.428 4.747 4.320 -0.001 0.000 0.258 121 K C -0.355 176.354 176.600 0.182 0.000 0.944 121 K CA -0.835 55.510 56.287 0.097 0.000 0.823 121 K CB 0.991 33.542 32.500 0.084 0.000 1.113 121 K HN 0.091 nan 8.250 nan 0.000 0.431 122 D N 2.524 123.029 120.400 0.175 0.000 2.658 122 D HA -0.157 4.482 4.640 -0.001 0.000 0.230 122 D C 0.453 176.936 176.300 0.305 0.000 1.118 122 D CA 0.789 54.924 54.000 0.226 0.000 0.848 122 D CB 0.261 41.159 40.800 0.163 0.000 1.160 122 D HN 0.481 nan 8.370 nan 0.000 0.497 123 Y N 3.044 123.486 120.300 0.237 0.000 2.808 123 Y HA 0.391 4.941 4.550 -0.001 0.000 0.244 123 Y C 0.130 176.110 175.900 0.134 0.000 1.033 123 Y CA -0.007 58.228 58.100 0.225 0.000 1.415 123 Y CB 0.538 39.209 38.460 0.352 0.000 1.420 123 Y HN 0.425 nan 8.280 nan 0.000 0.484 124 I N 0.986 121.680 120.570 0.206 0.000 2.686 124 I HA 0.691 4.860 4.170 -0.001 0.000 0.295 124 I C -1.775 174.579 176.117 0.396 0.000 1.114 124 I CA -1.032 60.311 61.300 0.071 0.000 1.038 124 I CB 2.050 39.856 38.000 -0.323 0.000 1.238 124 I HN 0.230 nan 8.210 nan 0.000 0.420 125 A N 6.446 129.537 122.820 0.452 0.000 2.455 125 A HA 0.612 4.932 4.320 -0.001 0.000 0.300 125 A C -1.598 176.297 177.584 0.517 0.000 1.040 125 A CA -0.529 51.824 52.037 0.527 0.000 0.697 125 A CB 1.551 20.764 19.000 0.355 0.000 1.265 125 A HN 0.635 nan 8.150 nan 0.000 0.407 126 L N 1.831 123.298 121.223 0.407 0.000 2.453 126 L HA 0.273 4.612 4.340 -0.001 0.000 0.272 126 L C 0.573 177.446 176.870 0.006 0.000 1.182 126 L CA 0.769 55.547 54.840 -0.103 0.000 0.858 126 L CB 0.112 42.083 42.059 -0.147 0.000 1.120 126 L HN 0.749 nan 8.230 nan 0.000 0.474 127 K N 2.934 123.272 120.400 -0.103 0.000 2.155 127 K HA 0.094 4.414 4.320 -0.001 0.000 0.237 127 K C 0.827 177.434 176.600 0.012 0.000 1.040 127 K CA -0.342 55.939 56.287 -0.009 0.000 0.912 127 K CB 0.457 32.941 32.500 -0.026 0.000 1.137 127 K HN 0.664 nan 8.250 nan 0.000 0.498 128 E N 1.011 121.237 120.200 0.042 0.000 2.204 128 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 128 E C 0.900 177.533 176.600 0.055 0.000 0.989 128 E CA 1.507 57.947 56.400 0.066 0.000 0.824 128 E CB 0.113 29.849 29.700 0.060 0.000 0.756 128 E HN 0.559 nan 8.360 nan 0.000 0.477 129 D N -0.016 120.394 120.400 0.017 0.000 2.347 129 D HA -0.162 4.478 4.640 -0.001 0.000 0.215 129 D C 1.108 177.400 176.300 -0.014 0.000 0.976 129 D CA 0.364 54.369 54.000 0.008 0.000 0.884 129 D CB -0.374 40.422 40.800 -0.006 0.000 0.915 129 D HN 0.338 nan 8.370 nan 0.000 0.526 130 L N -1.137 120.057 121.223 -0.048 0.000 4.232 130 L HA -0.298 4.042 4.340 -0.001 0.000 0.415 130 L C 0.868 177.640 176.870 -0.165 0.000 1.168 130 L CA 1.042 55.822 54.840 -0.100 0.000 0.966 130 L CB -1.909 40.136 42.059 -0.024 0.000 2.052 130 L HN 0.377 nan 8.230 nan 0.000 0.887 131 R N -1.515 118.878 120.500 -0.179 0.000 2.541 131 R HA 0.377 4.716 4.340 -0.001 0.000 0.332 131 R C 0.395 176.556 176.300 -0.231 0.000 0.951 131 R CA 0.479 56.477 56.100 -0.170 0.000 1.136 131 R CB 0.796 31.054 30.300 -0.071 0.000 1.449 131 R HN 0.304 nan 8.270 nan 0.000 0.531 132 S N -0.512 114.985 115.700 -0.340 0.000 2.651 132 S HA 0.629 5.098 4.470 -0.001 0.000 0.279 132 S C -1.409 172.888 174.600 -0.505 0.000 1.148 132 S CA -0.979 57.039 58.200 -0.302 0.000 0.837 132 S CB 1.101 64.252 63.200 -0.082 0.000 1.138 132 S HN 0.269 nan 8.310 nan 0.000 0.478 133 W N 0.299 121.628 121.300 0.049 0.000 2.689 133 W HA 0.613 5.272 4.660 -0.000 0.000 0.340 133 W C -0.418 176.111 176.519 0.016 0.000 1.060 133 W CA -0.542 56.834 57.345 0.050 0.000 1.218 133 W CB 1.939 31.416 29.460 0.029 0.000 1.410 133 W HN 0.546 nan 8.180 nan 0.000 0.528 134 T N 2.643 117.362 114.554 0.276 0.000 2.749 134 T HA 0.653 5.003 4.350 -0.001 0.000 0.287 134 T C -0.524 174.239 174.700 0.105 0.000 0.970 134 T CA -0.401 61.791 62.100 0.152 0.000 0.980 134 T CB 0.730 69.676 68.868 0.131 0.000 0.924 134 T HN 0.487 nan 8.240 nan 0.000 0.456 135 A N 2.101 124.920 122.820 -0.001 0.000 2.457 135 A HA 0.746 5.065 4.320 -0.001 0.000 0.283 135 A C 0.931 178.444 177.584 -0.118 0.000 1.166 135 A CA -0.538 51.411 52.037 -0.146 0.000 0.740 135 A CB 0.680 19.523 19.000 -0.262 0.000 1.181 135 A HN 0.871 nan 8.150 nan 0.000 0.446 136 A N 2.185 124.956 122.820 -0.082 0.000 1.854 136 A HA 0.222 4.541 4.320 -0.001 0.000 0.214 136 A C 0.986 178.535 177.584 -0.060 0.000 1.192 136 A CA 1.740 53.755 52.037 -0.036 0.000 0.611 136 A CB -0.446 18.562 19.000 0.014 0.000 0.832 136 A HN 0.837 nan 8.150 nan 0.000 0.442 137 D N -1.991 118.366 120.400 -0.072 0.000 2.432 137 D HA 0.313 4.953 4.640 -0.001 0.000 0.258 137 D C 0.994 177.212 176.300 -0.136 0.000 1.146 137 D CA -0.611 53.365 54.000 -0.040 0.000 1.015 137 D CB 0.189 41.042 40.800 0.088 0.000 1.107 137 D HN 0.042 nan 8.370 nan 0.000 0.529 138 M N 0.018 119.549 119.600 -0.116 0.000 2.229 138 M HA -0.027 4.453 4.480 -0.001 0.000 0.264 138 M C 1.989 178.102 176.300 -0.313 0.000 1.063 138 M CA 1.353 56.542 55.300 -0.185 0.000 1.114 138 M CB -1.364 31.154 32.600 -0.137 0.000 1.387 138 M HN 0.671 nan 8.290 nan 0.000 0.420 139 A N 0.562 123.177 122.820 -0.341 0.000 1.902 139 A HA 0.031 4.350 4.320 -0.001 0.000 0.217 139 A C 2.438 179.705 177.584 -0.529 0.000 1.181 139 A CA 1.949 53.672 52.037 -0.525 0.000 0.623 139 A CB -0.867 17.777 19.000 -0.592 0.000 0.818 139 A HN 0.473 nan 8.150 nan 0.000 0.443 140 A N -1.225 121.260 122.820 -0.559 0.000 2.019 140 A HA -0.174 4.146 4.320 -0.001 0.000 0.219 140 A C 2.067 179.206 177.584 -0.741 0.000 1.164 140 A CA 1.548 52.997 52.037 -0.981 0.000 0.644 140 A CB -0.389 17.924 19.000 -1.144 0.000 0.805 140 A HN 0.534 nan 8.150 nan 0.000 0.449 141 Q N -0.766 118.678 119.800 -0.593 0.000 2.172 141 Q HA -0.091 4.248 4.340 -0.001 0.000 0.200 141 Q C 2.094 177.506 176.000 -0.981 0.000 0.964 141 Q CA 1.730 57.133 55.803 -0.667 0.000 0.855 141 Q CB -0.630 27.841 28.738 -0.446 0.000 0.918 141 Q HN 0.675 nan 8.270 nan 0.000 0.444 142 T N 0.749 114.874 114.554 -0.716 0.000 2.684 142 T HA -0.122 4.227 4.350 -0.001 0.000 0.267 142 T C 1.894 176.262 174.700 -0.553 0.000 1.036 142 T CA 1.875 63.631 62.100 -0.574 0.000 1.148 142 T CB -0.273 68.168 68.868 -0.712 0.000 0.863 142 T HN 0.308 nan 8.240 nan 0.000 0.436 143 T N 1.516 115.683 114.554 -0.645 0.000 2.746 143 T HA -0.077 4.272 4.350 -0.001 0.000 0.267 143 T C 1.964 176.101 174.700 -0.938 0.000 1.039 143 T CA 1.219 62.857 62.100 -0.769 0.000 1.142 143 T CB -0.185 68.144 68.868 -0.898 0.000 0.866 143 T HN 0.407 nan 8.240 nan 0.000 0.444 144 K N 0.227 120.111 120.400 -0.859 0.000 2.103 144 K HA -0.184 4.136 4.320 -0.001 0.000 0.207 144 K C 1.992 178.368 176.600 -0.373 0.000 1.048 144 K CA 1.568 57.438 56.287 -0.694 0.000 0.930 144 K CB -0.196 31.990 32.500 -0.523 0.000 0.716 144 K HN 0.585 nan 8.250 nan 0.000 0.444 145 H N -0.175 118.744 119.070 -0.251 0.000 2.357 145 H HA -0.040 4.515 4.556 -0.001 0.000 0.301 145 H C 1.929 177.196 175.328 -0.101 0.000 1.082 145 H CA 1.452 57.413 56.048 -0.146 0.000 1.342 145 H CB 0.238 29.914 29.762 -0.144 0.000 1.389 145 H HN 0.180 nan 8.280 nan 0.000 0.511 146 K N -0.131 120.262 120.400 -0.011 0.000 2.097 146 K HA -0.143 4.177 4.320 -0.001 0.000 0.205 146 K C 1.488 178.189 176.600 0.169 0.000 1.050 146 K CA 0.981 57.300 56.287 0.054 0.000 0.938 146 K CB 0.070 32.593 32.500 0.039 0.000 0.718 146 K HN 0.321 nan 8.250 nan 0.000 0.442 147 W N 1.814 122.989 121.300 -0.208 0.000 2.518 147 W HA 0.034 4.693 4.660 -0.001 0.000 0.273 147 W C 1.645 178.095 176.519 -0.115 0.000 1.247 147 W CA 0.244 57.449 57.345 -0.233 0.000 1.288 147 W CB -0.365 28.769 29.460 -0.543 0.000 1.107 147 W HN 0.158 nan 8.180 nan 0.000 0.586 148 E N -0.050 120.220 120.200 0.117 0.000 2.072 148 E HA -0.108 4.241 4.350 -0.001 0.000 0.190 148 E C 2.321 178.848 176.600 -0.122 0.000 0.982 148 E CA 1.376 57.812 56.400 0.062 0.000 0.803 148 E CB -0.342 29.409 29.700 0.084 0.000 0.755 148 E HN 0.084 nan 8.360 nan 0.000 0.453 149 A N 1.064 123.859 122.820 -0.041 0.000 2.015 149 A HA -0.025 4.295 4.320 -0.001 0.000 0.219 149 A C 2.178 179.775 177.584 0.021 0.000 1.163 149 A CA 1.448 53.459 52.037 -0.043 0.000 0.646 149 A CB -0.274 18.739 19.000 0.021 0.000 0.806 149 A HN 0.257 nan 8.150 nan 0.000 0.448 150 A N -1.902 120.948 122.820 0.051 0.000 2.251 150 A HA 0.339 4.659 4.320 -0.001 0.000 0.209 150 A C 0.637 178.321 177.584 0.166 0.000 1.187 150 A CA 0.519 52.623 52.037 0.110 0.000 0.823 150 A CB -0.635 18.397 19.000 0.053 0.000 0.846 150 A HN 0.680 nan 8.150 nan 0.000 0.486 151 H N -2.415 116.689 119.070 0.058 0.000 2.713 151 H HA -0.146 4.409 4.556 -0.001 0.000 0.311 151 H C 1.048 176.398 175.328 0.037 0.000 1.175 151 H CA 0.453 56.536 56.048 0.059 0.000 1.143 151 H CB -2.359 27.418 29.762 0.026 0.000 1.434 151 H HN 0.192 nan 8.280 nan 0.000 0.418 152 V N -0.744 119.222 119.914 0.086 0.000 2.407 152 V HA -0.320 3.799 4.120 -0.001 0.000 0.248 152 V C 2.527 178.669 176.094 0.081 0.000 1.055 152 V CA 2.143 64.428 62.300 -0.024 0.000 1.049 152 V CB -0.778 30.878 31.823 -0.279 0.000 0.662 152 V HN 0.805 nan 8.190 nan 0.000 0.455 153 A N 0.737 123.706 122.820 0.247 0.000 1.902 153 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 153 A C 2.198 179.783 177.584 0.002 0.000 1.181 153 A CA 1.755 53.841 52.037 0.083 0.000 0.623 153 A CB -0.426 18.544 19.000 -0.051 0.000 0.818 153 A HN 0.678 nan 8.150 nan 0.000 0.443 154 E N 0.404 120.630 120.200 0.044 0.000 2.118 154 E HA -0.274 4.075 4.350 -0.001 0.000 0.195 154 E C 1.860 178.457 176.600 -0.004 0.000 0.992 154 E CA 1.503 57.916 56.400 0.022 0.000 0.804 154 E CB -0.706 29.026 29.700 0.054 0.000 0.741 154 E HN 0.819 nan 8.360 nan 0.000 0.458 155 Q N -0.153 119.641 119.800 -0.010 0.000 2.123 155 Q HA -0.051 4.288 4.340 -0.001 0.000 0.199 155 Q C 2.144 178.126 176.000 -0.029 0.000 0.966 155 Q CA 0.680 56.463 55.803 -0.033 0.000 0.845 155 Q CB 0.000 28.698 28.738 -0.067 0.000 0.907 155 Q HN 0.142 nan 8.270 nan 0.000 0.439 156 L N 0.446 121.643 121.223 -0.045 0.000 2.109 156 L HA -0.093 4.246 4.340 -0.001 0.000 0.207 156 L C 2.298 179.189 176.870 0.035 0.000 1.086 156 L CA 1.534 56.362 54.840 -0.020 0.000 0.760 156 L CB -0.631 41.388 42.059 -0.068 0.000 0.910 156 L HN 0.105 nan 8.230 nan 0.000 0.437 157 R N -0.535 119.954 120.500 -0.019 0.000 2.081 157 R HA -0.169 4.171 4.340 -0.001 0.000 0.235 157 R C 2.156 178.409 176.300 -0.079 0.000 1.131 157 R CA 1.405 57.473 56.100 -0.054 0.000 0.960 157 R CB -0.135 30.123 30.300 -0.070 0.000 0.856 157 R HN 0.343 nan 8.270 nan 0.000 0.436 158 A N -0.059 122.737 122.820 -0.040 0.000 1.933 158 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 158 A C 1.959 179.533 177.584 -0.016 0.000 1.175 158 A CA 1.304 53.317 52.037 -0.041 0.000 0.628 158 A CB -0.767 18.223 19.000 -0.016 0.000 0.814 158 A HN 0.620 nan 8.150 nan 0.000 0.444 159 Y N 0.481 120.741 120.300 -0.068 0.000 2.133 159 Y HA -0.114 4.435 4.550 -0.001 0.000 0.287 159 Y C 1.933 177.823 175.900 -0.016 0.000 1.134 159 Y CA 1.811 59.889 58.100 -0.038 0.000 1.133 159 Y CB -0.391 38.030 38.460 -0.065 0.000 0.987 159 Y HN 0.193 nan 8.280 nan 0.000 0.502 160 L N 0.075 121.209 121.223 -0.149 0.000 2.046 160 L HA -0.193 4.147 4.340 -0.001 0.000 0.208 160 L C 2.181 178.895 176.870 -0.261 0.000 1.077 160 L CA 1.870 56.606 54.840 -0.173 0.000 0.747 160 L CB -0.501 41.586 42.059 0.048 0.000 0.896 160 L HN 0.292 nan 8.230 nan 0.000 0.432 161 E N -0.609 119.313 120.200 -0.463 0.000 2.371 161 E HA -0.003 4.346 4.350 -0.001 0.000 0.194 161 E C 1.632 178.017 176.600 -0.358 0.000 1.012 161 E CA 0.511 56.454 56.400 -0.760 0.000 0.860 161 E CB 0.235 29.446 29.700 -0.814 0.000 0.811 161 E HN 0.541 nan 8.360 nan 0.000 0.502 162 G N 0.637 109.296 108.800 -0.235 0.000 2.601 162 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.214 162 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.214 162 G C 1.347 176.200 174.900 -0.079 0.000 2.067 162 G CA 0.315 45.341 45.100 -0.124 0.000 0.774 162 G HN 0.009 nan 8.290 nan 0.000 0.729 163 T N 0.542 115.070 114.554 -0.043 0.000 2.653 163 T HA -0.274 4.076 4.350 -0.001 0.000 0.268 163 T C 2.294 177.029 174.700 0.059 0.000 1.035 163 T CA 1.698 63.860 62.100 0.104 0.000 1.154 163 T CB -0.717 68.249 68.868 0.163 0.000 0.862 163 T HN 0.370 nan 8.240 nan 0.000 0.441 164 c N 1.072 119.457 118.600 -0.358 0.000 2.393 164 c HA -0.108 4.462 4.570 -0.001 0.000 0.276 164 c C 2.797 176.891 174.090 0.007 0.000 1.215 164 c CA 1.002 57.185 56.329 -0.243 0.000 1.743 164 c CB -1.273 40.962 42.510 -0.458 0.000 2.044 164 c HN 0.430 nan 8.230 nan 0.000 0.464 165 V N 0.900 120.807 119.914 -0.012 0.000 2.332 165 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 165 V C 2.441 178.529 176.094 -0.010 0.000 1.055 165 V CA 2.446 64.763 62.300 0.029 0.000 1.038 165 V CB -0.867 31.003 31.823 0.078 0.000 0.651 165 V HN 0.617 nan 8.190 nan 0.000 0.450 166 E N -1.207 118.986 120.200 -0.012 0.000 2.077 166 E HA -0.250 4.100 4.350 -0.001 0.000 0.193 166 E C 2.056 178.487 176.600 -0.283 0.000 0.989 166 E CA 1.755 58.085 56.400 -0.116 0.000 0.800 166 E CB -0.216 29.419 29.700 -0.109 0.000 0.746 166 E HN 0.740 nan 8.360 nan 0.000 0.452 167 W N 0.644 121.827 121.300 -0.194 0.000 2.476 167 W HA -0.029 4.630 4.660 -0.001 0.000 0.281 167 W C 2.133 178.281 176.519 -0.618 0.000 1.230 167 W CA 0.003 57.096 57.345 -0.421 0.000 1.287 167 W CB -0.370 28.931 29.460 -0.265 0.000 1.108 167 W HN 0.095 nan 8.180 nan 0.000 0.567 168 L N 1.209 122.362 121.223 -0.117 0.000 2.012 168 L HA -0.163 4.177 4.340 -0.001 0.000 0.210 168 L C 2.279 178.974 176.870 -0.291 0.000 1.073 168 L CA 1.947 56.710 54.840 -0.129 0.000 0.748 168 L CB -0.798 41.229 42.059 -0.053 0.000 0.891 168 L HN -0.073 nan 8.230 nan 0.000 0.431 169 R N -0.810 119.528 120.500 -0.271 0.000 2.081 169 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 169 R C 2.458 178.635 176.300 -0.205 0.000 1.131 169 R CA 1.667 57.620 56.100 -0.245 0.000 0.960 169 R CB -0.514 29.769 30.300 -0.028 0.000 0.856 169 R HN 0.422 nan 8.270 nan 0.000 0.436 170 R N 0.190 120.513 120.500 -0.294 0.000 2.081 170 R HA -0.175 4.165 4.340 -0.001 0.000 0.235 170 R C 1.627 177.847 176.300 -0.134 0.000 1.131 170 R CA 1.558 57.495 56.100 -0.272 0.000 0.960 170 R CB -0.231 29.767 30.300 -0.504 0.000 0.856 170 R HN 0.201 nan 8.270 nan 0.000 0.436 171 Y N 1.007 121.227 120.300 -0.133 0.000 2.242 171 Y HA -0.097 4.453 4.550 -0.001 0.000 0.291 171 Y C 2.182 177.788 175.900 -0.490 0.000 1.137 171 Y CA 0.655 58.619 58.100 -0.226 0.000 1.181 171 Y CB -0.616 37.704 38.460 -0.233 0.000 0.989 171 Y HN 0.037 nan 8.280 nan 0.000 0.527 172 L N -0.236 120.791 121.223 -0.327 0.000 2.083 172 L HA -0.201 4.138 4.340 -0.001 0.000 0.209 172 L C 2.187 178.928 176.870 -0.215 0.000 1.083 172 L CA 1.419 55.993 54.840 -0.442 0.000 0.752 172 L CB -0.420 41.176 42.059 -0.770 0.000 0.899 172 L HN 0.235 nan 8.230 nan 0.000 0.433 173 E N -0.212 119.942 120.200 -0.077 0.000 2.028 173 E HA -0.174 4.176 4.350 -0.001 0.000 0.191 173 E C 1.915 178.490 176.600 -0.042 0.000 0.988 173 E CA 1.078 57.480 56.400 0.003 0.000 0.799 173 E CB -0.110 29.611 29.700 0.035 0.000 0.755 173 E HN 0.418 nan 8.360 nan 0.000 0.447 174 N N 0.350 119.028 118.700 -0.036 0.000 2.166 174 N HA -0.087 4.652 4.740 -0.001 0.000 0.186 174 N C 1.414 176.907 175.510 -0.027 0.000 1.019 174 N CA 1.335 54.403 53.050 0.029 0.000 0.856 174 N CB -0.273 38.311 38.487 0.162 0.000 0.993 174 N HN 0.174 nan 8.380 nan 0.000 0.426 175 G N 0.098 108.701 108.800 -0.329 0.000 3.702 175 G HA2 0.044 4.003 3.960 -0.001 0.000 0.288 175 G HA3 0.044 4.003 3.960 -0.001 0.000 0.288 175 G C 1.169 175.810 174.900 -0.431 0.000 1.193 175 G CA -0.368 44.339 45.100 -0.654 0.000 0.952 175 G HN 0.174 nan 8.290 nan 0.000 0.544 176 K N 0.467 120.743 120.400 -0.207 0.000 2.034 176 K HA -0.229 4.090 4.320 -0.001 0.000 0.214 176 K C 2.089 178.644 176.600 -0.074 0.000 1.051 176 K CA 2.001 58.225 56.287 -0.105 0.000 0.931 176 K CB -0.007 32.474 32.500 -0.032 0.000 0.715 176 K HN 0.347 nan 8.250 nan 0.000 0.446 177 E N -0.887 119.279 120.200 -0.056 0.000 2.118 177 E HA -0.155 4.195 4.350 -0.001 0.000 0.195 177 E C 1.548 178.122 176.600 -0.044 0.000 0.992 177 E CA 2.022 58.407 56.400 -0.025 0.000 0.804 177 E CB 0.093 29.791 29.700 -0.004 0.000 0.741 177 E HN 0.355 nan 8.360 nan 0.000 0.458 178 T N -0.363 114.139 114.554 -0.088 0.000 2.939 178 T HA 0.089 4.439 4.350 -0.001 0.000 0.254 178 T C 1.677 176.279 174.700 -0.162 0.000 1.041 178 T CA 0.600 62.630 62.100 -0.118 0.000 1.142 178 T CB 0.044 68.883 68.868 -0.049 0.000 0.874 178 T HN 0.076 nan 8.240 nan 0.000 0.452 179 L N 0.392 121.502 121.223 -0.188 0.000 2.307 179 L HA 0.201 4.540 4.340 -0.001 0.000 0.211 179 L C 1.425 178.350 176.870 0.091 0.000 1.099 179 L CA 0.780 55.572 54.840 -0.079 0.000 0.816 179 L CB -0.127 41.762 42.059 -0.282 0.000 0.952 179 L HN 0.124 nan 8.230 nan 0.000 0.455 180 Q N 1.525 121.352 119.800 0.045 0.000 3.035 180 Q HA 0.215 4.554 4.340 -0.001 0.000 0.354 180 Q C -0.456 175.635 176.000 0.151 0.000 1.247 180 Q CA -0.183 55.708 55.803 0.147 0.000 1.068 180 Q CB 0.404 29.213 28.738 0.118 0.000 1.424 180 Q HN 0.371 nan 8.270 nan 0.000 0.486 181 R N -1.797 118.824 120.500 0.201 0.000 2.799 181 R HA 0.689 5.029 4.340 -0.001 0.000 0.270 181 R C -1.232 175.247 176.300 0.298 0.000 1.010 181 R CA -0.646 55.565 56.100 0.184 0.000 0.916 181 R CB 1.667 32.027 30.300 0.100 0.000 1.228 181 R HN -0.122 nan 8.270 nan 0.000 0.469 182 T N 1.090 115.801 114.554 0.262 0.000 2.928 182 T HA 0.303 4.652 4.350 -0.001 0.000 0.296 182 T C -1.696 173.180 174.700 0.293 0.000 1.000 182 T CA -0.760 61.535 62.100 0.327 0.000 0.989 182 T CB 1.396 70.409 68.868 0.241 0.000 1.005 182 T HN 0.493 nan 8.240 nan 0.000 0.442 183 D N 2.608 123.225 120.400 0.362 0.000 2.392 183 D HA 0.522 5.161 4.640 -0.001 0.000 0.228 183 D C 0.093 176.505 176.300 0.187 0.000 1.074 183 D CA -0.297 53.850 54.000 0.246 0.000 0.838 183 D CB 1.581 42.523 40.800 0.237 0.000 1.067 183 D HN 0.685 nan 8.370 nan 0.000 0.511 184 A N 4.149 127.043 122.820 0.123 0.000 2.445 184 A HA 0.415 4.735 4.320 -0.001 0.000 0.242 184 A C -2.068 175.503 177.584 -0.022 0.000 1.075 184 A CA -0.905 51.148 52.037 0.025 0.000 0.777 184 A CB -0.112 18.930 19.000 0.070 0.000 1.013 184 A HN 0.320 nan 8.150 nan 0.000 0.493 185 P HA 0.150 nan 4.420 nan 0.000 0.268 185 P C -0.941 176.397 177.300 0.064 0.000 1.205 185 P CA 0.106 63.219 63.100 0.021 0.000 0.771 185 P CB 0.443 32.041 31.700 -0.171 0.000 0.858 186 K N 1.463 121.942 120.400 0.131 0.000 2.234 186 K HA 0.402 4.722 4.320 -0.001 0.000 0.277 186 K C 0.533 177.222 176.600 0.148 0.000 1.038 186 K CA -0.412 55.943 56.287 0.114 0.000 0.888 186 K CB 0.744 33.313 32.500 0.116 0.000 1.091 186 K HN 0.482 nan 8.250 nan 0.000 0.467 187 T N 0.145 114.764 114.554 0.108 0.000 2.918 187 T HA 0.532 4.882 4.350 -0.001 0.000 0.286 187 T C -0.474 174.318 174.700 0.154 0.000 1.026 187 T CA -0.849 61.305 62.100 0.090 0.000 1.031 187 T CB 1.317 70.179 68.868 -0.009 0.000 1.046 187 T HN 0.818 nan 8.240 nan 0.000 0.479 188 H N 0.011 119.129 119.070 0.080 0.000 2.950 188 H HA 0.479 5.035 4.556 -0.001 0.000 0.307 188 H C -1.972 173.429 175.328 0.122 0.000 1.403 188 H CA -1.264 54.810 56.048 0.042 0.000 1.145 188 H CB 1.017 30.796 29.762 0.028 0.000 1.844 188 H HN 0.678 nan 8.280 nan 0.000 0.515 189 M N 1.630 121.320 119.600 0.150 0.000 2.602 189 M HA 0.437 4.916 4.480 -0.001 0.000 0.312 189 M C -0.434 176.193 176.300 0.544 0.000 1.181 189 M CA -0.780 54.656 55.300 0.228 0.000 0.910 189 M CB 2.609 35.156 32.600 -0.089 0.000 1.723 189 M HN 0.812 nan 8.290 nan 0.000 0.459 190 T N -2.573 112.389 114.554 0.679 0.000 2.924 190 T HA 0.561 4.910 4.350 -0.001 0.000 0.291 190 T C -1.063 173.971 174.700 0.557 0.000 1.045 190 T CA -0.725 61.737 62.100 0.603 0.000 1.015 190 T CB 2.039 71.225 68.868 0.530 0.000 1.103 190 T HN 0.755 nan 8.240 nan 0.000 0.496 191 H N 0.865 119.984 119.070 0.082 0.000 2.782 191 H HA 0.397 4.952 4.556 -0.001 0.000 0.347 191 H C -1.509 173.497 175.328 -0.536 0.000 1.038 191 H CA -0.484 55.428 56.048 -0.226 0.000 1.255 191 H CB 1.410 30.896 29.762 -0.461 0.000 1.623 191 H HN 0.770 nan 8.280 nan 0.000 0.525 192 H N 2.264 121.127 119.070 -0.345 0.000 2.954 192 H HA 0.337 4.893 4.556 -0.001 0.000 0.361 192 H C -0.605 174.531 175.328 -0.320 0.000 1.122 192 H CA -0.409 55.518 56.048 -0.202 0.000 1.217 192 H CB 2.081 31.786 29.762 -0.096 0.000 1.776 192 H HN 0.760 nan 8.280 nan 0.000 0.533 193 A N 2.195 124.959 122.820 -0.094 0.000 2.440 193 A HA 0.255 4.574 4.320 -0.001 0.000 0.251 193 A C 0.931 178.445 177.584 -0.118 0.000 1.089 193 A CA -0.220 51.734 52.037 -0.138 0.000 0.779 193 A CB 0.475 19.436 19.000 -0.065 0.000 1.022 193 A HN 0.514 nan 8.150 nan 0.000 0.492 194 V N 1.876 121.691 119.914 -0.166 0.000 3.307 194 V HA 0.102 4.222 4.120 -0.001 0.000 0.253 194 V C 0.943 176.932 176.094 -0.174 0.000 1.149 194 V CA 1.848 64.060 62.300 -0.148 0.000 1.112 194 V CB -0.263 31.469 31.823 -0.151 0.000 0.777 194 V HN 1.153 nan 8.190 nan 0.000 0.464 195 S N -1.087 114.469 115.700 -0.240 0.000 2.815 195 S HA 0.180 4.649 4.470 -0.001 0.000 0.296 195 S C 0.106 174.547 174.600 -0.266 0.000 1.224 195 S CA 0.119 58.144 58.200 -0.292 0.000 0.938 195 S CB 0.820 63.690 63.200 -0.550 0.000 1.285 195 S HN 0.209 nan 8.310 nan 0.000 0.549 196 D N 0.431 120.680 120.400 -0.252 0.000 2.349 196 D HA -0.050 4.589 4.640 -0.001 0.000 0.224 196 D C 0.974 177.242 176.300 -0.053 0.000 1.029 196 D CA 0.877 54.814 54.000 -0.106 0.000 0.879 196 D CB -0.592 40.204 40.800 -0.006 0.000 0.906 196 D HN 0.845 nan 8.370 nan 0.000 0.528 197 H N -2.031 117.018 119.070 -0.035 0.000 3.233 197 H HA 0.432 4.988 4.556 -0.001 0.000 0.263 197 H C -0.321 174.974 175.328 -0.055 0.000 1.168 197 H CA -0.409 55.617 56.048 -0.037 0.000 1.159 197 H CB 0.750 30.495 29.762 -0.028 0.000 1.593 197 H HN 0.028 nan 8.280 nan 0.000 0.580 198 E N 0.985 121.068 120.200 -0.195 0.000 2.367 198 E HA 0.727 5.076 4.350 -0.001 0.000 0.273 198 E C -1.289 175.181 176.600 -0.218 0.000 0.903 198 E CA -1.093 55.214 56.400 -0.155 0.000 0.764 198 E CB 3.092 32.707 29.700 -0.142 0.000 1.252 198 E HN 0.346 nan 8.360 nan 0.000 0.446 199 A N 1.178 123.835 122.820 -0.273 0.000 2.475 199 A HA 0.622 4.942 4.320 -0.001 0.000 0.301 199 A C -0.758 176.575 177.584 -0.419 0.000 1.059 199 A CA -0.634 51.154 52.037 -0.416 0.000 0.710 199 A CB 1.845 20.436 19.000 -0.681 0.000 1.288 199 A HN 0.413 nan 8.150 nan 0.000 0.408 200 T N 2.461 116.786 114.554 -0.381 0.000 2.771 200 T HA 0.497 4.847 4.350 -0.001 0.000 0.291 200 T C -0.571 173.945 174.700 -0.306 0.000 0.954 200 T CA -0.087 61.836 62.100 -0.296 0.000 1.045 200 T CB 0.240 69.004 68.868 -0.174 0.000 0.917 200 T HN 0.325 nan 8.240 nan 0.000 0.484 201 L N 3.791 124.827 121.223 -0.311 0.000 2.282 201 L HA 0.566 4.906 4.340 -0.001 0.000 0.288 201 L C 0.306 177.263 176.870 0.145 0.000 1.033 201 L CA -0.340 54.449 54.840 -0.086 0.000 0.807 201 L CB 1.155 42.970 42.059 -0.406 0.000 1.209 201 L HN 0.541 nan 8.230 nan 0.000 0.423 202 R N 2.568 123.318 120.500 0.417 0.000 2.502 202 R HA 0.466 4.805 4.340 -0.001 0.000 0.300 202 R C -1.340 175.206 176.300 0.411 0.000 0.984 202 R CA -0.396 55.901 56.100 0.329 0.000 0.882 202 R CB 1.429 31.697 30.300 -0.053 0.000 1.180 202 R HN 0.716 nan 8.270 nan 0.000 0.444 203 c N 6.343 125.160 118.600 0.362 0.000 2.285 203 c HA 0.536 5.106 4.570 -0.001 0.000 0.335 203 c C -0.838 173.220 174.090 -0.053 0.000 1.267 203 c CA -0.558 55.805 56.329 0.057 0.000 1.762 203 c CB -0.591 41.723 42.510 -0.327 0.000 2.365 203 c HN 0.879 nan 8.230 nan 0.000 0.527 204 W N 4.270 125.480 121.300 -0.150 0.000 2.551 204 W HA 0.621 5.280 4.660 -0.001 0.000 0.330 204 W C -0.030 176.442 176.519 -0.079 0.000 1.063 204 W CA -0.350 56.920 57.345 -0.126 0.000 1.222 204 W CB 1.545 30.703 29.460 -0.503 0.000 1.349 204 W HN 0.912 nan 8.180 nan 0.000 0.536 205 A N 4.409 127.436 122.820 0.344 0.000 2.343 205 A HA 0.880 5.200 4.320 -0.001 0.000 0.308 205 A C -1.492 176.446 177.584 0.591 0.000 1.092 205 A CA -0.597 51.626 52.037 0.309 0.000 0.751 205 A CB 0.736 19.767 19.000 0.051 0.000 1.203 205 A HN 0.680 nan 8.150 nan 0.000 0.452 206 L N 1.794 123.311 121.223 0.490 0.000 2.371 206 L HA 0.585 4.924 4.340 -0.001 0.000 0.262 206 L C 0.885 177.932 176.870 0.295 0.000 1.006 206 L CA -0.059 55.008 54.840 0.378 0.000 0.818 206 L CB 2.182 44.400 42.059 0.264 0.000 1.354 206 L HN 1.462 nan 8.230 nan 0.000 0.415 207 S N 1.007 116.767 115.700 0.100 0.000 3.698 207 S HA -0.223 4.247 4.470 -0.001 0.000 0.338 207 S C -0.387 174.270 174.600 0.095 0.000 1.089 207 S CA 1.071 59.294 58.200 0.039 0.000 0.991 207 S CB -2.448 60.791 63.200 0.064 0.000 0.909 207 S HN 0.606 nan 8.310 nan 0.000 0.485 208 F N -1.190 118.819 119.950 0.099 0.000 2.483 208 F HA 0.894 5.421 4.527 0.000 0.000 0.329 208 F C -0.385 175.608 175.800 0.321 0.000 1.064 208 F CA -1.641 56.389 58.000 0.050 0.000 0.986 208 F CB 0.537 39.367 39.000 -0.283 0.000 1.218 208 F HN 0.236 nan 8.300 nan 0.000 0.484 209 Y N 2.269 122.821 120.300 0.419 0.000 2.480 209 Y HA 0.496 5.046 4.550 -0.000 0.000 0.329 209 Y C -2.943 173.274 175.900 0.527 0.000 1.127 209 Y CA -2.294 56.089 58.100 0.473 0.000 1.037 209 Y CB 2.370 41.012 38.460 0.304 0.000 1.320 209 Y HN 0.497 nan 8.280 nan 0.000 0.446 210 P HA 0.277 nan 4.420 nan 0.000 0.302 210 P C -0.137 177.100 177.300 -0.105 0.000 1.307 210 P CA 0.292 62.938 63.100 -0.755 0.000 0.754 210 P CB 0.902 32.223 31.700 -0.631 0.000 1.298 211 A N -1.111 121.468 122.820 -0.402 0.000 2.015 211 A HA -0.103 4.216 4.320 -0.001 0.000 0.219 211 A C 1.117 178.695 177.584 -0.010 0.000 1.163 211 A CA 1.065 52.857 52.037 -0.408 0.000 0.646 211 A CB -1.194 17.184 19.000 -1.035 0.000 0.806 211 A HN 0.601 nan 8.150 nan 0.000 0.448 212 E N -0.194 119.933 120.200 -0.121 0.000 2.417 212 E HA 0.403 4.752 4.350 -0.001 0.000 0.261 212 E C -0.562 175.984 176.600 -0.091 0.000 1.000 212 E CA 0.398 56.724 56.400 -0.124 0.000 0.919 212 E CB 0.068 29.659 29.700 -0.181 0.000 0.955 212 E HN 0.406 nan 8.360 nan 0.000 0.455 213 I N 2.904 123.420 120.570 -0.091 0.000 2.908 213 I HA 0.334 4.503 4.170 -0.001 0.000 0.300 213 I C -1.397 174.645 176.117 -0.126 0.000 1.385 213 I CA -0.320 60.897 61.300 -0.139 0.000 1.004 213 I CB 2.281 40.083 38.000 -0.331 0.000 1.309 213 I HN 0.491 nan 8.210 nan 0.000 0.449 214 T N 6.686 121.166 114.554 -0.124 0.000 2.824 214 T HA 0.656 5.005 4.350 -0.001 0.000 0.282 214 T C -1.207 173.430 174.700 -0.105 0.000 0.993 214 T CA -0.424 61.618 62.100 -0.098 0.000 0.967 214 T CB 1.480 70.302 68.868 -0.078 0.000 0.960 214 T HN 0.193 nan 8.240 nan 0.000 0.441 215 L N 3.082 124.248 121.223 -0.095 0.000 2.381 215 L HA 0.719 5.058 4.340 -0.001 0.000 0.274 215 L C -0.035 176.784 176.870 -0.084 0.000 0.988 215 L CA -0.202 54.569 54.840 -0.115 0.000 0.824 215 L CB 1.855 43.847 42.059 -0.112 0.000 1.263 215 L HN 0.733 nan 8.230 nan 0.000 0.410 216 T N 1.289 115.781 114.554 -0.104 0.000 2.916 216 T HA 0.438 4.788 4.350 -0.001 0.000 0.305 216 T C -1.342 173.351 174.700 -0.010 0.000 1.119 216 T CA -0.525 61.566 62.100 -0.014 0.000 1.008 216 T CB 1.213 70.075 68.868 -0.010 0.000 1.129 216 T HN 0.331 nan 8.240 nan 0.000 0.480 217 W N 1.754 123.139 121.300 0.142 0.000 2.520 217 W HA 0.572 5.232 4.660 -0.001 0.000 0.323 217 W C 0.274 176.894 176.519 0.168 0.000 1.062 217 W CA -0.581 56.896 57.345 0.220 0.000 1.215 217 W CB 1.309 30.915 29.460 0.242 0.000 1.340 217 W HN 0.434 nan 8.180 nan 0.000 0.516 218 Q N 2.520 122.609 119.800 0.481 0.000 2.345 218 Q HA 0.497 4.837 4.340 -0.001 0.000 0.268 218 Q C -0.670 175.427 176.000 0.161 0.000 1.054 218 Q CA -1.217 54.727 55.803 0.235 0.000 0.835 218 Q CB 2.739 31.547 28.738 0.117 0.000 1.339 218 Q HN 0.365 nan 8.270 nan 0.000 0.447 219 R N 2.079 122.539 120.500 -0.067 0.000 2.439 219 R HA 0.131 4.471 4.340 -0.001 0.000 0.310 219 R C -1.042 175.156 176.300 -0.169 0.000 0.955 219 R CA -0.332 55.549 56.100 -0.365 0.000 0.853 219 R CB 0.730 30.649 30.300 -0.635 0.000 1.171 219 R HN 0.653 nan 8.270 nan 0.000 0.449 220 D N 4.088 124.419 120.400 -0.115 0.000 2.745 220 D HA -0.221 4.418 4.640 -0.001 0.000 0.225 220 D C 0.887 177.182 176.300 -0.009 0.000 1.212 220 D CA 1.848 55.830 54.000 -0.029 0.000 0.632 220 D CB -1.021 39.761 40.800 -0.029 0.000 0.994 220 D HN 1.065 nan 8.370 nan 0.000 0.407 221 G N -0.218 108.592 108.800 0.016 0.000 2.234 221 G HA2 -0.376 3.584 3.960 -0.001 0.000 0.260 221 G HA3 -0.376 3.584 3.960 -0.001 0.000 0.260 221 G C 0.150 175.033 174.900 -0.029 0.000 0.987 221 G CA 0.468 45.567 45.100 -0.001 0.000 0.625 221 G HN 0.618 nan 8.290 nan 0.000 0.532 222 E N 1.093 121.278 120.200 -0.025 0.000 2.197 222 E HA 0.443 4.792 4.350 -0.001 0.000 0.281 222 E C -0.616 175.982 176.600 -0.004 0.000 0.995 222 E CA -0.815 55.572 56.400 -0.022 0.000 0.808 222 E CB 0.492 30.179 29.700 -0.022 0.000 1.093 222 E HN 0.142 nan 8.360 nan 0.000 0.394 223 D N 3.224 123.621 120.400 -0.004 0.000 2.455 223 D HA -0.021 4.618 4.640 -0.001 0.000 0.241 223 D C -0.043 176.297 176.300 0.067 0.000 1.138 223 D CA 0.475 54.490 54.000 0.026 0.000 0.877 223 D CB 0.851 41.654 40.800 0.005 0.000 1.187 223 D HN 0.374 nan 8.370 nan 0.000 0.451 224 Q N 1.742 121.622 119.800 0.133 0.000 2.225 224 Q HA 0.073 4.413 4.340 -0.001 0.000 0.259 224 Q C 1.072 177.154 176.000 0.136 0.000 0.872 224 Q CA -0.083 55.809 55.803 0.148 0.000 1.042 224 Q CB 0.444 29.320 28.738 0.230 0.000 1.142 224 Q HN 0.401 nan 8.270 nan 0.000 0.463 225 T N 1.311 115.925 114.554 0.100 0.000 2.759 225 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 225 T C 1.636 176.374 174.700 0.064 0.000 1.042 225 T CA 1.389 63.539 62.100 0.083 0.000 1.140 225 T CB 0.208 69.107 68.868 0.052 0.000 0.864 225 T HN 0.463 nan 8.240 nan 0.000 0.455 226 Q N 0.606 120.437 119.800 0.051 0.000 2.226 226 Q HA -0.062 4.277 4.340 -0.001 0.000 0.204 226 Q C 1.230 177.256 176.000 0.044 0.000 0.975 226 Q CA 0.908 56.735 55.803 0.039 0.000 0.866 226 Q CB -0.002 28.754 28.738 0.030 0.000 0.915 226 Q HN 0.559 nan 8.270 nan 0.000 0.440 227 D N 0.515 120.951 120.400 0.059 0.000 2.369 227 D HA 0.068 4.707 4.640 -0.001 0.000 0.211 227 D C -0.175 176.157 176.300 0.053 0.000 1.077 227 D CA 0.232 54.262 54.000 0.049 0.000 0.842 227 D CB 0.704 41.536 40.800 0.053 0.000 0.947 227 D HN 0.055 nan 8.370 nan 0.000 0.509 228 T N 1.029 115.637 114.554 0.090 0.000 2.845 228 T HA 0.134 4.483 4.350 -0.001 0.000 0.288 228 T C 0.053 174.815 174.700 0.104 0.000 0.980 228 T CA -0.369 61.810 62.100 0.133 0.000 1.071 228 T CB 2.360 71.367 68.868 0.232 0.000 0.941 228 T HN -0.032 nan 8.240 nan 0.000 0.487 229 E N 2.936 123.212 120.200 0.127 0.000 2.130 229 E HA 0.375 4.725 4.350 -0.001 0.000 0.284 229 E C -1.289 175.338 176.600 0.045 0.000 1.018 229 E CA -0.678 55.779 56.400 0.095 0.000 0.817 229 E CB 0.499 30.297 29.700 0.162 0.000 1.078 229 E HN 0.299 nan 8.360 nan 0.000 0.396 230 L N 6.717 127.892 121.223 -0.080 0.000 2.319 230 L HA 0.308 4.647 4.340 -0.001 0.000 0.281 230 L C -0.719 175.945 176.870 -0.343 0.000 1.005 230 L CA -0.811 53.924 54.840 -0.175 0.000 0.828 230 L CB 1.482 43.494 42.059 -0.078 0.000 1.227 230 L HN 0.414 nan 8.230 nan 0.000 0.415 231 V N 1.557 121.083 119.914 -0.647 0.000 2.953 231 V HA 0.533 4.653 4.120 -0.001 0.000 0.304 231 V C 0.289 176.179 176.094 -0.340 0.000 1.073 231 V CA -0.832 61.111 62.300 -0.595 0.000 1.064 231 V CB 1.153 32.398 31.823 -0.963 0.000 1.047 231 V HN 0.870 nan 8.190 nan 0.000 0.478 232 E N 1.687 121.750 120.200 -0.229 0.000 2.415 232 E HA 0.138 4.487 4.350 -0.001 0.000 0.263 232 E C 0.133 176.676 176.600 -0.096 0.000 0.995 232 E CA 0.184 56.503 56.400 -0.135 0.000 0.915 232 E CB 0.273 29.915 29.700 -0.097 0.000 0.951 232 E HN 0.912 nan 8.360 nan 0.000 0.449 233 T N 5.918 120.448 114.554 -0.041 0.000 2.905 233 T HA 0.046 4.395 4.350 -0.001 0.000 0.299 233 T C -0.021 174.734 174.700 0.092 0.000 1.024 233 T CA 0.316 62.449 62.100 0.055 0.000 1.151 233 T CB -0.061 68.839 68.868 0.054 0.000 0.987 233 T HN 0.467 nan 8.240 nan 0.000 0.535 234 R N 3.576 124.179 120.500 0.170 0.000 2.740 234 R HA 0.584 4.923 4.340 -0.001 0.000 0.282 234 R C -3.194 173.253 176.300 0.246 0.000 0.969 234 R CA -2.507 53.697 56.100 0.174 0.000 0.918 234 R CB 1.403 31.763 30.300 0.099 0.000 1.175 234 R HN 0.267 nan 8.270 nan 0.000 0.464 235 P HA 0.076 nan 4.420 nan 0.000 0.275 235 P C -0.103 177.108 177.300 -0.149 0.000 1.227 235 P CA -0.167 62.848 63.100 -0.141 0.000 0.781 235 P CB 1.620 33.272 31.700 -0.080 0.000 0.906 236 A N 2.780 125.441 122.820 -0.266 0.000 2.072 236 A HA 0.304 4.623 4.320 -0.001 0.000 0.216 236 A C 1.660 179.172 177.584 -0.119 0.000 1.156 236 A CA 1.377 53.329 52.037 -0.142 0.000 0.701 236 A CB -1.194 17.715 19.000 -0.152 0.000 0.816 236 A HN 0.697 nan 8.150 nan 0.000 0.458 237 G N -0.054 108.647 108.800 -0.165 0.000 2.195 237 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.224 237 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.224 237 G C 0.272 175.103 174.900 -0.115 0.000 0.990 237 G CA 0.771 45.801 45.100 -0.116 0.000 0.639 237 G HN 0.830 nan 8.290 nan 0.000 0.514 238 D N -0.373 119.944 120.400 -0.139 0.000 2.462 238 D HA 0.452 5.092 4.640 -0.001 0.000 0.221 238 D C 1.616 177.839 176.300 -0.129 0.000 1.173 238 D CA 0.428 54.363 54.000 -0.109 0.000 0.831 238 D CB -0.237 40.512 40.800 -0.085 0.000 1.001 238 D HN 1.545 nan 8.370 nan 0.000 0.499 239 G N -0.031 108.657 108.800 -0.186 0.000 2.176 239 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.232 239 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.232 239 G C 0.451 175.213 174.900 -0.231 0.000 0.986 239 G CA 0.421 45.409 45.100 -0.187 0.000 0.643 239 G HN 0.823 nan 8.290 nan 0.000 0.522 240 T N -1.802 112.549 114.554 -0.340 0.000 2.927 240 T HA 0.834 5.184 4.350 -0.001 0.000 0.286 240 T C -0.354 173.870 174.700 -0.793 0.000 1.040 240 T CA -0.942 60.967 62.100 -0.320 0.000 1.010 240 T CB 2.429 71.209 68.868 -0.147 0.000 1.177 240 T HN 0.391 nan 8.240 nan 0.000 0.546 241 F N -0.192 119.492 119.950 -0.445 0.000 2.611 241 F HA 0.656 5.182 4.527 -0.000 0.000 0.324 241 F C 0.343 175.589 175.800 -0.924 0.000 1.061 241 F CA -0.931 56.677 58.000 -0.654 0.000 0.954 241 F CB 2.414 40.992 39.000 -0.703 0.000 1.301 241 F HN 0.568 nan 8.300 nan 0.000 0.482 242 Q N 0.962 120.661 119.800 -0.167 0.000 2.456 242 Q HA 0.642 4.981 4.340 -0.001 0.000 0.283 242 Q C -1.520 174.703 176.000 0.372 0.000 1.084 242 Q CA -1.345 54.570 55.803 0.186 0.000 0.801 242 Q CB 3.826 32.729 28.738 0.275 0.000 1.434 242 Q HN 0.520 nan 8.270 nan 0.000 0.419 243 K N 1.208 121.882 120.400 0.457 0.000 2.598 243 K HA 0.407 4.727 4.320 -0.001 0.000 0.271 243 K C -2.017 174.642 176.600 0.098 0.000 0.947 243 K CA -0.557 55.848 56.287 0.197 0.000 0.854 243 K CB 1.770 34.417 32.500 0.246 0.000 1.401 243 K HN 0.757 nan 8.250 nan 0.000 0.415 244 W N 1.024 122.190 121.300 -0.224 0.000 3.029 244 W HA 0.844 5.503 4.660 -0.001 0.000 0.339 244 W C -1.836 174.548 176.519 -0.225 0.000 1.198 244 W CA -1.114 55.974 57.345 -0.429 0.000 1.148 244 W CB 1.384 30.180 29.460 -1.107 0.000 1.451 244 W HN 0.679 nan 8.180 nan 0.000 0.564 245 A N 1.083 124.105 122.820 0.337 0.000 2.422 245 A HA 0.864 5.183 4.320 -0.001 0.000 0.302 245 A C -1.491 176.525 177.584 0.720 0.000 1.041 245 A CA -0.528 51.765 52.037 0.427 0.000 0.708 245 A CB 1.362 20.513 19.000 0.251 0.000 1.257 245 A HN 1.311 nan 8.150 nan 0.000 0.414 246 A N 1.077 124.265 122.820 0.612 0.000 2.401 246 A HA 0.861 5.180 4.320 -0.001 0.000 0.310 246 A C -0.382 177.204 177.584 0.004 0.000 1.075 246 A CA -0.172 52.054 52.037 0.314 0.000 0.746 246 A CB 1.389 20.497 19.000 0.180 0.000 1.277 246 A HN 2.209 nan 8.150 nan 0.000 0.425 247 V N -0.813 118.872 119.914 -0.381 0.000 3.040 247 V HA 0.888 5.008 4.120 -0.001 0.000 0.312 247 V C -0.685 175.155 176.094 -0.423 0.000 1.115 247 V CA -0.857 61.180 62.300 -0.438 0.000 0.998 247 V CB 1.510 32.902 31.823 -0.718 0.000 1.042 247 V HN 0.703 nan 8.190 nan 0.000 0.433 248 V N 2.621 122.350 119.914 -0.309 0.000 2.448 248 V HA 0.689 4.808 4.120 -0.001 0.000 0.295 248 V C -0.303 175.617 176.094 -0.291 0.000 1.025 248 V CA -0.337 61.796 62.300 -0.278 0.000 0.859 248 V CB 1.602 33.330 31.823 -0.159 0.000 0.988 248 V HN 0.799 nan 8.190 nan 0.000 0.431 249 V N 6.583 126.287 119.914 -0.350 0.000 2.823 249 V HA 0.488 4.607 4.120 -0.001 0.000 0.312 249 V C -2.540 173.453 176.094 -0.167 0.000 1.072 249 V CA -2.339 59.757 62.300 -0.341 0.000 0.937 249 V CB 2.686 34.081 31.823 -0.713 0.000 1.013 249 V HN 0.710 nan 8.190 nan 0.000 0.430 250 P HA 0.145 nan 4.420 nan 0.000 0.267 250 P C -0.232 177.054 177.300 -0.023 0.000 1.209 250 P CA 0.104 63.201 63.100 -0.005 0.000 0.763 250 P CB 0.312 32.034 31.700 0.036 0.000 0.816 251 S N 2.771 118.455 115.700 -0.027 0.000 2.593 251 S HA 0.232 4.701 4.470 -0.001 0.000 0.300 251 S C 1.659 176.260 174.600 0.002 0.000 1.267 251 S CA 1.340 59.528 58.200 -0.021 0.000 1.065 251 S CB -0.612 62.583 63.200 -0.010 0.000 0.807 251 S HN 0.915 nan 8.310 nan 0.000 0.499 252 G N 2.784 111.582 108.800 -0.003 0.000 2.254 252 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.225 252 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.225 252 G C 0.480 175.401 174.900 0.035 0.000 1.003 252 G CA 0.199 45.305 45.100 0.011 0.000 0.622 252 G HN 0.630 nan 8.290 nan 0.000 0.507 253 Q N 0.040 119.872 119.800 0.054 0.000 2.280 253 Q HA 0.266 4.605 4.340 -0.001 0.000 0.201 253 Q C 1.834 177.958 176.000 0.208 0.000 0.890 253 Q CA 0.340 56.223 55.803 0.134 0.000 0.947 253 Q CB 0.233 29.093 28.738 0.203 0.000 1.081 253 Q HN 0.609 nan 8.270 nan 0.000 0.502 254 E N 0.965 121.209 120.200 0.073 0.000 2.114 254 E HA -0.256 4.093 4.350 -0.001 0.000 0.199 254 E C 1.505 178.293 176.600 0.314 0.000 1.008 254 E CA 1.430 57.841 56.400 0.019 0.000 0.810 254 E CB 0.013 29.517 29.700 -0.327 0.000 0.739 254 E HN 0.276 nan 8.360 nan 0.000 0.456 255 Q N -0.057 119.898 119.800 0.260 0.000 2.439 255 Q HA -0.031 4.309 4.340 -0.001 0.000 0.211 255 Q C 1.637 177.796 176.000 0.265 0.000 0.978 255 Q CA 0.833 56.812 55.803 0.293 0.000 0.897 255 Q CB -0.003 28.847 28.738 0.186 0.000 0.956 255 Q HN 0.201 nan 8.270 nan 0.000 0.483 256 R N -1.000 119.648 120.500 0.246 0.000 2.236 256 R HA 0.016 4.356 4.340 -0.001 0.000 0.208 256 R C -0.155 176.200 176.300 0.092 0.000 1.036 256 R CA 0.456 56.618 56.100 0.104 0.000 1.001 256 R CB 0.223 30.499 30.300 -0.040 0.000 0.896 256 R HN 0.247 nan 8.270 nan 0.000 0.464 257 Y N 0.512 121.002 120.300 0.316 0.000 2.342 257 Y HA 0.213 4.763 4.550 0.000 0.000 0.334 257 Y C 0.493 176.758 175.900 0.609 0.000 1.067 257 Y CA -0.552 57.823 58.100 0.457 0.000 1.128 257 Y CB 1.931 40.632 38.460 0.402 0.000 1.200 257 Y HN -0.107 nan 8.280 nan 0.000 0.464 258 T N -0.639 114.334 114.554 0.698 0.000 2.909 258 T HA 0.496 4.846 4.350 -0.001 0.000 0.299 258 T C -1.178 173.584 174.700 0.104 0.000 1.073 258 T CA -0.874 61.406 62.100 0.299 0.000 0.999 258 T CB 1.204 70.143 68.868 0.119 0.000 1.098 258 T HN 0.762 nan 8.240 nan 0.000 0.477 259 c N 3.455 121.786 118.600 -0.449 0.000 2.382 259 c HA 0.674 5.243 4.570 -0.001 0.000 0.327 259 c C -0.572 173.210 174.090 -0.513 0.000 1.250 259 c CA -0.332 55.553 56.329 -0.739 0.000 1.707 259 c CB -0.388 41.449 42.510 -1.122 0.000 2.272 259 c HN 1.025 nan 8.230 nan 0.000 0.506 260 H N 3.960 122.847 119.070 -0.305 0.000 2.529 260 H HA 0.570 5.125 4.556 -0.001 0.000 0.348 260 H C -0.984 174.235 175.328 -0.181 0.000 1.079 260 H CA -0.445 55.493 56.048 -0.183 0.000 1.198 260 H CB 1.953 31.648 29.762 -0.112 0.000 1.521 260 H HN 0.498 nan 8.280 nan 0.000 0.514 261 V N 3.906 123.776 119.914 -0.072 0.000 2.531 261 V HA 0.212 4.332 4.120 -0.001 0.000 0.301 261 V C -0.466 175.590 176.094 -0.064 0.000 1.034 261 V CA -0.753 61.487 62.300 -0.100 0.000 0.865 261 V CB 1.987 33.731 31.823 -0.132 0.000 0.995 261 V HN 0.745 nan 8.190 nan 0.000 0.424 262 Q N 4.028 123.788 119.800 -0.066 0.000 2.330 262 Q HA 0.599 4.938 4.340 -0.001 0.000 0.269 262 Q C -1.099 174.878 176.000 -0.040 0.000 1.022 262 Q CA -0.555 55.220 55.803 -0.047 0.000 0.796 262 Q CB 2.580 31.285 28.738 -0.055 0.000 1.271 262 Q HN 0.812 nan 8.270 nan 0.000 0.450 263 H N 1.439 120.435 119.070 -0.122 0.000 2.996 263 H HA 0.085 4.640 4.556 -0.001 0.000 0.368 263 H C 0.031 175.319 175.328 -0.067 0.000 1.185 263 H CA -0.267 55.703 56.048 -0.130 0.000 1.160 263 H CB 2.090 31.747 29.762 -0.175 0.000 1.820 263 H HN 0.888 nan 8.280 nan 0.000 0.547 264 E N 2.386 122.286 120.200 -0.500 0.000 2.169 264 E HA -0.169 4.181 4.350 -0.001 0.000 0.202 264 E C 1.501 178.113 176.600 0.021 0.000 1.016 264 E CA 1.697 57.956 56.400 -0.236 0.000 0.817 264 E CB -0.213 29.299 29.700 -0.314 0.000 0.736 264 E HN 0.797 nan 8.360 nan 0.000 0.462 265 G N 0.142 109.122 108.800 0.300 0.000 2.650 265 G HA2 -0.007 3.953 3.960 -0.001 0.000 0.214 265 G HA3 -0.007 3.953 3.960 -0.001 0.000 0.214 265 G C 0.528 175.528 174.900 0.166 0.000 1.136 265 G CA -0.119 45.151 45.100 0.283 0.000 0.789 265 G HN 0.062 nan 8.290 nan 0.000 0.536 266 L N 1.420 122.728 121.223 0.142 0.000 2.265 266 L HA 0.269 4.609 4.340 -0.001 0.000 0.288 266 L C -0.946 175.947 176.870 0.039 0.000 1.058 266 L CA -1.842 53.039 54.840 0.070 0.000 0.809 266 L CB 1.778 43.865 42.059 0.048 0.000 1.179 266 L HN -0.078 nan 8.230 nan 0.000 0.429 267 P HA -0.111 nan 4.420 nan 0.000 0.218 267 P C -0.123 177.183 177.300 0.010 0.000 1.148 267 P CA 1.363 64.475 63.100 0.020 0.000 0.822 267 P CB 0.339 32.050 31.700 0.018 0.000 0.784 268 K N -0.906 119.498 120.400 0.007 0.000 2.502 268 K HA 0.390 4.709 4.320 -0.001 0.000 0.257 268 K C -2.821 173.777 176.600 -0.003 0.000 0.938 268 K CA -2.289 53.998 56.287 0.001 0.000 0.819 268 K CB 2.273 34.773 32.500 -0.001 0.000 1.333 268 K HN -0.174 nan 8.250 nan 0.000 0.434 269 P HA 0.066 nan 4.420 nan 0.000 0.268 269 P C -0.715 176.573 177.300 -0.020 0.000 1.205 269 P CA -0.012 63.083 63.100 -0.008 0.000 0.771 269 P CB 0.605 32.306 31.700 0.003 0.000 0.858 270 L N 2.279 123.474 121.223 -0.045 0.000 2.334 270 L HA 0.373 4.713 4.340 -0.001 0.000 0.277 270 L C 0.732 177.512 176.870 -0.149 0.000 1.075 270 L CA -0.202 54.589 54.840 -0.082 0.000 0.804 270 L CB 1.202 43.208 42.059 -0.089 0.000 1.174 270 L HN 0.330 nan 8.230 nan 0.000 0.438 271 T N 3.575 118.010 114.554 -0.197 0.000 2.807 271 T HA 0.607 4.957 4.350 -0.001 0.000 0.279 271 T C -0.511 174.002 174.700 -0.312 0.000 0.993 271 T CA -0.469 61.402 62.100 -0.381 0.000 0.970 271 T CB 1.491 70.133 68.868 -0.376 0.000 0.950 271 T HN 0.127 nan 8.240 nan 0.000 0.441 272 L N 3.491 124.490 121.223 -0.373 0.000 2.329 272 L HA 0.646 4.985 4.340 -0.001 0.000 0.279 272 L C 0.438 177.103 176.870 -0.341 0.000 1.014 272 L CA -0.458 54.188 54.840 -0.324 0.000 0.814 272 L CB 1.447 43.302 42.059 -0.340 0.000 1.257 272 L HN 0.447 nan 8.230 nan 0.000 0.424 273 R N 1.227 121.546 120.500 -0.302 0.000 2.888 273 R HA 0.331 4.670 4.340 -0.001 0.000 0.266 273 R C -0.725 175.399 176.300 -0.294 0.000 1.020 273 R CA -0.598 55.373 56.100 -0.214 0.000 0.963 273 R CB 1.372 31.630 30.300 -0.070 0.000 1.197 273 R HN 0.586 nan 8.270 nan 0.000 0.481 274 W N 1.143 122.511 121.300 0.113 0.000 3.325 274 W HA 0.124 4.783 4.660 -0.001 0.000 0.370 274 W C 0.216 176.768 176.519 0.055 0.000 1.169 274 W CA -0.020 57.383 57.345 0.098 0.000 1.874 274 W CB 0.625 30.165 29.460 0.134 0.000 1.076 274 W HN 0.569 nan 8.180 nan 0.000 0.684 275 E N 0.000 120.310 120.200 0.183 0.000 2.725 275 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 275 E CA 0.000 56.476 56.400 0.126 0.000 0.976 275 E CB 0.000 29.776 29.700 0.126 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440