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 2git_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 3.957 3.960 -0.004 0.000 0.244 1 G C 0.000 174.762 174.900 -0.230 0.000 0.946 1 G CA 0.000 45.039 45.100 -0.102 0.000 0.502 2 S N -0.120 115.418 115.700 -0.270 0.000 2.632 2 S HA 0.714 5.182 4.470 -0.004 0.000 0.267 2 S C -0.411 173.872 174.600 -0.528 0.000 1.276 2 S CA -0.423 57.639 58.200 -0.231 0.000 0.998 2 S CB 0.616 63.746 63.200 -0.116 0.000 0.953 2 S HN 0.547 nan 8.310 nan 0.000 0.547 3 H N -0.214 118.848 119.070 -0.013 0.000 2.985 3 H HA 0.628 5.181 4.556 -0.005 0.000 0.360 3 H C -0.773 174.539 175.328 -0.026 0.000 1.221 3 H CA -0.651 55.369 56.048 -0.046 0.000 1.121 3 H CB 1.879 31.554 29.762 -0.145 0.000 1.854 3 H HN 0.710 nan 8.280 nan 0.000 0.551 4 S N 0.724 116.504 115.700 0.134 0.000 2.556 4 S HA 0.588 5.055 4.470 -0.004 0.000 0.271 4 S C -0.816 173.865 174.600 0.135 0.000 1.135 4 S CA -0.965 57.304 58.200 0.115 0.000 0.858 4 S CB 2.737 65.995 63.200 0.096 0.000 1.114 4 S HN 0.593 nan 8.310 nan 0.000 0.468 5 M N 2.135 121.827 119.600 0.154 0.000 2.393 5 M HA 0.662 5.140 4.480 -0.004 0.000 0.316 5 M C -1.531 174.846 176.300 0.128 0.000 1.087 5 M CA -0.376 55.031 55.300 0.179 0.000 0.937 5 M CB 1.486 34.230 32.600 0.240 0.000 1.668 5 M HN 0.768 nan 8.290 nan 0.000 0.438 6 R N 3.483 123.986 120.500 0.006 0.000 2.604 6 R HA 0.429 4.767 4.340 -0.004 0.000 0.281 6 R C -2.147 173.842 176.300 -0.519 0.000 1.020 6 R CA -0.558 55.396 56.100 -0.244 0.000 0.899 6 R CB 1.946 32.012 30.300 -0.390 0.000 1.205 6 R HN 0.720 nan 8.270 nan 0.000 0.450 7 Y N 1.589 121.553 120.300 -0.560 0.000 2.409 7 Y HA 0.530 5.077 4.550 -0.005 0.000 0.339 7 Y C -0.241 174.977 175.900 -1.138 0.000 1.033 7 Y CA -0.506 57.131 58.100 -0.772 0.000 1.094 7 Y CB 1.546 39.517 38.460 -0.815 0.000 1.210 7 Y HN 0.364 nan 8.280 nan 0.000 0.456 8 F N 3.202 122.776 119.950 -0.627 0.000 2.529 8 F HA 0.604 5.128 4.527 -0.004 0.000 0.320 8 F C -1.219 174.159 175.800 -0.704 0.000 1.118 8 F CA -1.107 56.623 58.000 -0.449 0.000 0.915 8 F CB 1.244 40.121 39.000 -0.206 0.000 1.161 8 F HN 0.196 nan 8.300 nan 0.000 0.445 9 F N 0.603 120.629 119.950 0.127 0.000 2.547 9 F HA 0.656 5.180 4.527 -0.005 0.000 0.316 9 F C -0.217 175.683 175.800 0.166 0.000 1.121 9 F CA -0.856 57.166 58.000 0.037 0.000 0.911 9 F CB 2.511 41.556 39.000 0.075 0.000 1.179 9 F HN 0.207 nan 8.300 nan 0.000 0.443 10 T N 1.369 116.056 114.554 0.222 0.000 2.879 10 T HA 0.499 4.847 4.350 -0.004 0.000 0.290 10 T C -1.013 173.871 174.700 0.308 0.000 0.993 10 T CA -0.781 61.464 62.100 0.241 0.000 0.975 10 T CB 1.727 70.653 68.868 0.098 0.000 0.981 10 T HN 0.537 nan 8.240 nan 0.000 0.439 11 S N 2.239 118.171 115.700 0.386 0.000 2.521 11 S HA 0.794 5.261 4.470 -0.004 0.000 0.295 11 S C -1.112 173.615 174.600 0.212 0.000 1.098 11 S CA -0.513 57.918 58.200 0.385 0.000 0.999 11 S CB 0.903 64.444 63.200 0.567 0.000 1.034 11 S HN 0.486 nan 8.310 nan 0.000 0.483 12 V N 4.407 124.427 119.914 0.176 0.000 2.482 12 V HA 0.454 4.572 4.120 -0.004 0.000 0.295 12 V C 0.122 176.281 176.094 0.108 0.000 1.026 12 V CA -0.883 61.486 62.300 0.115 0.000 0.856 12 V CB 1.602 33.469 31.823 0.073 0.000 1.001 12 V HN 1.008 nan 8.190 nan 0.000 0.424 13 S N 5.211 120.977 115.700 0.109 0.000 2.572 13 S HA 0.478 4.946 4.470 -0.004 0.000 0.279 13 S C 0.043 174.681 174.600 0.064 0.000 1.341 13 S CA -0.501 57.758 58.200 0.099 0.000 1.043 13 S CB 0.597 63.875 63.200 0.129 0.000 0.887 13 S HN 0.718 nan 8.310 nan 0.000 0.516 14 R N 1.876 122.410 120.500 0.057 0.000 2.585 14 R HA 0.309 4.646 4.340 -0.004 0.000 0.278 14 R C -3.027 173.294 176.300 0.035 0.000 1.663 14 R CA -1.612 54.510 56.100 0.038 0.000 1.592 14 R CB 0.948 31.270 30.300 0.037 0.000 1.200 14 R HN 0.469 nan 8.270 nan 0.000 0.611 15 P HA 0.026 nan 4.420 nan 0.000 0.267 15 P C 0.886 178.200 177.300 0.024 0.000 1.205 15 P CA 0.909 64.030 63.100 0.034 0.000 0.765 15 P CB 0.995 32.719 31.700 0.039 0.000 0.828 16 G N 3.470 112.283 108.800 0.022 0.000 2.253 16 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.251 16 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.251 16 G C 0.814 175.723 174.900 0.016 0.000 0.998 16 G CA -0.202 44.908 45.100 0.017 0.000 0.621 16 G HN 0.556 nan 8.290 nan 0.000 0.524 17 R N 0.407 120.918 120.500 0.019 0.000 2.652 17 R HA 0.488 4.826 4.340 -0.004 0.000 0.372 17 R C 1.276 177.590 176.300 0.023 0.000 1.104 17 R CA 0.583 56.694 56.100 0.018 0.000 1.072 17 R CB 0.532 30.842 30.300 0.015 0.000 1.367 17 R HN 1.411 nan 8.270 nan 0.000 0.577 18 G N 1.223 110.038 108.800 0.025 0.000 2.508 18 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.220 18 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.220 18 G C -0.776 174.147 174.900 0.039 0.000 1.287 18 G CA -0.831 44.286 45.100 0.029 0.000 0.916 18 G HN 0.179 nan 8.290 nan 0.000 0.574 19 E N 1.896 122.123 120.200 0.045 0.000 2.383 19 E HA 0.354 4.701 4.350 -0.004 0.000 0.264 19 E C -1.957 174.689 176.600 0.077 0.000 1.050 19 E CA -1.134 55.301 56.400 0.057 0.000 0.896 19 E CB 0.307 30.043 29.700 0.059 0.000 0.982 19 E HN 0.377 nan 8.360 nan 0.000 0.424 20 P HA 0.036 nan 4.420 nan 0.000 0.267 20 P C -0.063 177.334 177.300 0.161 0.000 1.200 20 P CA -0.092 63.083 63.100 0.124 0.000 0.772 20 P CB 0.443 32.230 31.700 0.145 0.000 0.855 21 R N 2.412 123.004 120.500 0.152 0.000 2.389 21 R HA 0.366 4.703 4.340 -0.004 0.000 0.295 21 R C -1.218 175.248 176.300 0.277 0.000 1.075 21 R CA 0.016 56.215 56.100 0.166 0.000 1.005 21 R CB -0.498 29.861 30.300 0.098 0.000 0.987 21 R HN 0.404 nan 8.270 nan 0.000 0.452 22 F N 5.854 125.889 119.950 0.142 0.000 2.518 22 F HA 0.578 5.102 4.527 -0.005 0.000 0.323 22 F C -1.296 174.624 175.800 0.199 0.000 1.129 22 F CA -1.020 57.110 58.000 0.218 0.000 0.920 22 F CB 1.070 40.237 39.000 0.279 0.000 1.160 22 F HN 0.426 nan 8.300 nan 0.000 0.440 23 I N 5.620 125.919 120.570 -0.452 0.000 2.499 23 I HA 0.657 4.824 4.170 -0.004 0.000 0.288 23 I C -0.876 174.904 176.117 -0.563 0.000 1.048 23 I CA -0.818 60.255 61.300 -0.378 0.000 1.062 23 I CB 1.924 39.827 38.000 -0.161 0.000 1.238 23 I HN 0.779 nan 8.210 nan 0.000 0.426 24 A N 6.418 128.993 122.820 -0.410 0.000 2.355 24 A HA 0.911 5.229 4.320 -0.004 0.000 0.317 24 A C -0.802 176.671 177.584 -0.185 0.000 1.094 24 A CA -0.564 51.280 52.037 -0.321 0.000 0.764 24 A CB 1.608 20.570 19.000 -0.063 0.000 1.230 24 A HN 0.590 nan 8.150 nan 0.000 0.448 25 V N -0.449 119.343 119.914 -0.203 0.000 2.925 25 V HA 0.970 5.087 4.120 -0.004 0.000 0.311 25 V C 0.063 176.095 176.094 -0.103 0.000 1.104 25 V CA -0.170 62.059 62.300 -0.118 0.000 0.954 25 V CB 1.481 33.289 31.823 -0.024 0.000 1.022 25 V HN 1.446 nan 8.190 nan 0.000 0.427 26 G N 1.781 110.379 108.800 -0.335 0.000 2.415 26 G HA2 0.695 4.652 3.960 -0.004 0.000 0.327 26 G HA3 0.695 4.652 3.960 -0.004 0.000 0.327 26 G C -1.887 172.800 174.900 -0.354 0.000 1.182 26 G CA -0.606 44.123 45.100 -0.618 0.000 0.924 26 G HN 0.663 nan 8.290 nan 0.000 0.470 27 Y N 0.364 120.689 120.300 0.042 0.000 2.485 27 Y HA 0.537 5.084 4.550 -0.005 0.000 0.345 27 Y C -0.062 176.091 175.900 0.422 0.000 0.998 27 Y CA -0.769 57.537 58.100 0.344 0.000 1.059 27 Y CB 2.881 41.520 38.460 0.298 0.000 1.234 27 Y HN 0.362 nan 8.280 nan 0.000 0.461 28 V N 4.166 124.405 119.914 0.541 0.000 2.384 28 V HA 0.296 4.413 4.120 -0.004 0.000 0.287 28 V C -0.307 175.990 176.094 0.339 0.000 1.020 28 V CA -0.758 61.716 62.300 0.291 0.000 0.850 28 V CB 0.932 32.792 31.823 0.062 0.000 0.987 28 V HN 0.977 nan 8.190 nan 0.000 0.436 29 D N 3.319 123.881 120.400 0.270 0.000 3.608 29 D HA -0.239 4.398 4.640 -0.004 0.000 0.152 29 D C 0.526 177.009 176.300 0.304 0.000 0.971 29 D CA 1.757 55.900 54.000 0.238 0.000 1.072 29 D CB -0.309 40.642 40.800 0.251 0.000 0.507 29 D HN 0.709 nan 8.370 nan 0.000 0.520 30 D N 0.602 121.206 120.400 0.340 0.000 2.388 30 D HA 0.131 4.768 4.640 -0.004 0.000 0.221 30 D C -0.259 176.454 176.300 0.687 0.000 1.133 30 D CA 0.401 54.649 54.000 0.413 0.000 0.831 30 D CB 0.193 41.105 40.800 0.187 0.000 0.962 30 D HN 0.056 nan 8.370 nan 0.000 0.502 31 T N 1.071 116.012 114.554 0.645 0.000 2.788 31 T HA 0.157 4.505 4.350 -0.004 0.000 0.296 31 T C 0.072 174.914 174.700 0.237 0.000 1.009 31 T CA -0.516 61.868 62.100 0.473 0.000 0.949 31 T CB 2.322 71.480 68.868 0.482 0.000 0.946 31 T HN -0.025 nan 8.240 nan 0.000 0.453 32 Q N 2.485 122.166 119.800 -0.198 0.000 2.352 32 Q HA 0.285 4.622 4.340 -0.004 0.000 0.260 32 Q C -0.114 175.775 176.000 -0.186 0.000 0.976 32 Q CA -0.060 55.345 55.803 -0.663 0.000 0.881 32 Q CB 0.352 28.602 28.738 -0.814 0.000 1.235 32 Q HN 0.823 nan 8.270 nan 0.000 0.419 33 F N 1.960 121.694 119.950 -0.359 0.000 2.819 33 F HA 0.310 4.835 4.527 -0.004 0.000 0.325 33 F C -0.548 175.102 175.800 -0.250 0.000 1.041 33 F CA -0.396 57.362 58.000 -0.402 0.000 1.184 33 F CB 0.346 38.998 39.000 -0.580 0.000 1.019 33 F HN 0.188 nan 8.300 nan 0.000 0.590 34 V N 0.602 120.102 119.914 -0.690 0.000 3.049 34 V HA 0.876 4.993 4.120 -0.004 0.000 0.309 34 V C -0.923 175.018 176.094 -0.254 0.000 1.148 34 V CA -1.211 60.878 62.300 -0.351 0.000 0.990 34 V CB 1.916 33.573 31.823 -0.277 0.000 1.039 34 V HN 0.573 nan 8.190 nan 0.000 0.430 35 R N 1.838 122.285 120.500 -0.088 0.000 2.739 35 R HA 0.860 5.197 4.340 -0.004 0.000 0.271 35 R C -2.063 174.294 176.300 0.095 0.000 1.010 35 R CA -0.648 55.421 56.100 -0.052 0.000 0.897 35 R CB 2.085 32.326 30.300 -0.098 0.000 1.236 35 R HN 0.844 nan 8.270 nan 0.000 0.466 36 F N 1.288 121.202 119.950 -0.060 0.000 2.569 36 F HA 0.479 5.004 4.527 -0.004 0.000 0.312 36 F C -1.666 174.124 175.800 -0.017 0.000 1.109 36 F CA -0.725 57.278 58.000 0.005 0.000 0.919 36 F CB 2.381 41.443 39.000 0.104 0.000 1.211 36 F HN 0.756 nan 8.300 nan 0.000 0.446 37 D N 2.450 122.439 120.400 -0.686 0.000 2.696 37 D HA 0.210 4.848 4.640 -0.004 0.000 0.251 37 D C 0.515 176.425 176.300 -0.650 0.000 1.188 37 D CA -0.090 53.633 54.000 -0.461 0.000 0.876 37 D CB 2.115 42.758 40.800 -0.261 0.000 1.334 37 D HN 0.489 nan 8.370 nan 0.000 0.540 38 S N 2.545 118.105 115.700 -0.235 0.000 2.442 38 S HA -0.170 4.298 4.470 -0.004 0.000 0.236 38 S C 0.870 175.427 174.600 -0.071 0.000 1.007 38 S CA 0.904 59.076 58.200 -0.046 0.000 0.965 38 S CB -0.012 63.347 63.200 0.266 0.000 0.773 38 S HN 0.434 nan 8.310 nan 0.000 0.504 39 D N 1.824 122.172 120.400 -0.086 0.000 2.339 39 D HA 0.451 5.089 4.640 -0.004 0.000 0.217 39 D C 0.769 177.013 176.300 -0.094 0.000 1.050 39 D CA 0.512 54.475 54.000 -0.061 0.000 0.856 39 D CB 0.179 40.957 40.800 -0.037 0.000 0.922 39 D HN 0.606 nan 8.370 nan 0.000 0.518 40 A N 0.282 123.005 122.820 -0.163 0.000 2.313 40 A HA 0.582 4.900 4.320 -0.004 0.000 0.261 40 A C 1.509 179.024 177.584 -0.114 0.000 1.090 40 A CA 0.217 52.165 52.037 -0.148 0.000 0.807 40 A CB 0.705 19.587 19.000 -0.197 0.000 1.055 40 A HN 0.117 nan 8.150 nan 0.000 0.492 41 A N 0.506 123.277 122.820 -0.083 0.000 1.929 41 A HA -0.005 4.313 4.320 -0.004 0.000 0.216 41 A C 2.394 179.953 177.584 -0.043 0.000 1.176 41 A CA 2.099 54.105 52.037 -0.053 0.000 0.628 41 A CB -1.057 17.917 19.000 -0.043 0.000 0.816 41 A HN 1.642 nan 8.150 nan 0.000 0.444 42 S N -1.542 114.124 115.700 -0.057 0.000 2.382 42 S HA -0.198 4.269 4.470 -0.004 0.000 0.228 42 S C 0.947 175.561 174.600 0.023 0.000 1.027 42 S CA 1.307 59.491 58.200 -0.027 0.000 0.991 42 S CB -0.342 62.832 63.200 -0.042 0.000 0.823 42 S HN 0.543 nan 8.310 nan 0.000 0.469 43 Q N 0.296 120.108 119.800 0.020 0.000 2.481 43 Q HA -0.127 4.210 4.340 -0.004 0.000 0.272 43 Q C -0.711 175.520 176.000 0.386 0.000 1.157 43 Q CA 0.990 56.910 55.803 0.196 0.000 0.935 43 Q CB -1.350 27.487 28.738 0.166 0.000 1.338 43 Q HN 0.672 nan 8.270 nan 0.000 0.494 44 R N -0.353 120.339 120.500 0.319 0.000 2.807 44 R HA 0.549 4.887 4.340 -0.004 0.000 0.276 44 R C 0.228 176.785 176.300 0.428 0.000 0.979 44 R CA -1.328 54.950 56.100 0.297 0.000 0.928 44 R CB 0.852 31.224 30.300 0.119 0.000 1.191 44 R HN 0.151 nan 8.270 nan 0.000 0.471 45 M N 1.612 121.430 119.600 0.364 0.000 2.238 45 M HA 0.080 4.557 4.480 -0.004 0.000 0.350 45 M C -0.495 175.934 176.300 0.214 0.000 1.321 45 M CA 1.153 56.663 55.300 0.350 0.000 1.097 45 M CB 0.342 33.132 32.600 0.317 0.000 1.713 45 M HN 0.367 nan 8.290 nan 0.000 0.455 46 E N 6.401 126.654 120.200 0.088 0.000 2.238 46 E HA 0.510 4.857 4.350 -0.004 0.000 0.267 46 E C -2.531 173.977 176.600 -0.154 0.000 0.887 46 E CA -2.131 54.165 56.400 -0.174 0.000 0.769 46 E CB 1.422 31.037 29.700 -0.141 0.000 1.187 46 E HN 0.477 nan 8.360 nan 0.000 0.416 47 P HA 0.136 nan 4.420 nan 0.000 0.275 47 P C -0.250 176.962 177.300 -0.147 0.000 1.228 47 P CA -0.275 62.754 63.100 -0.118 0.000 0.786 47 P CB 1.005 32.582 31.700 -0.205 0.000 0.927 48 R N 0.427 120.834 120.500 -0.155 0.000 2.538 48 R HA 0.469 4.806 4.340 -0.004 0.000 0.372 48 R C -0.024 176.146 176.300 -0.216 0.000 0.950 48 R CA -0.230 55.761 56.100 -0.182 0.000 1.168 48 R CB 0.800 30.984 30.300 -0.193 0.000 1.542 48 R HN 0.549 nan 8.270 nan 0.000 0.536 49 A N 1.160 123.788 122.820 -0.320 0.000 2.414 49 A HA 0.632 4.949 4.320 -0.004 0.000 0.306 49 A C -2.229 175.071 177.584 -0.473 0.000 1.054 49 A CA -1.324 50.425 52.037 -0.479 0.000 0.724 49 A CB 1.939 20.366 19.000 -0.954 0.000 1.267 49 A HN -0.199 nan 8.150 nan 0.000 0.418 50 P HA -0.113 nan 4.420 nan 0.000 0.220 50 P C 1.240 178.508 177.300 -0.053 0.000 1.148 50 P CA 1.241 64.271 63.100 -0.116 0.000 0.803 50 P CB -0.039 31.657 31.700 -0.008 0.000 0.782 51 W N -1.561 119.757 121.300 0.031 0.000 2.800 51 W HA 0.170 4.827 4.660 -0.004 0.000 0.249 51 W C 0.979 177.521 176.519 0.039 0.000 1.294 51 W CA -0.119 57.240 57.345 0.024 0.000 1.402 51 W CB -1.070 28.387 29.460 -0.005 0.000 1.126 51 W HN -0.097 nan 8.180 nan 0.000 0.652 52 I N 1.523 121.969 120.570 -0.206 0.000 3.645 52 I HA 0.004 4.171 4.170 -0.004 0.000 0.300 52 I C 2.145 178.400 176.117 0.230 0.000 1.260 52 I CA 0.731 62.006 61.300 -0.043 0.000 1.365 52 I CB -0.252 37.617 38.000 -0.219 0.000 1.077 52 I HN -0.142 nan 8.210 nan 0.000 0.439 53 E N 0.152 120.448 120.200 0.159 0.000 2.204 53 E HA -0.172 4.175 4.350 -0.004 0.000 0.195 53 E C 0.754 177.517 176.600 0.271 0.000 0.990 53 E CA 0.739 57.259 56.400 0.200 0.000 0.821 53 E CB 0.041 29.765 29.700 0.041 0.000 0.750 53 E HN 0.502 nan 8.360 nan 0.000 0.477 54 Q N 0.133 120.066 119.800 0.222 0.000 2.201 54 Q HA 0.082 4.420 4.340 -0.004 0.000 0.236 54 Q C 0.848 176.962 176.000 0.191 0.000 0.857 54 Q CA 0.028 55.954 55.803 0.204 0.000 1.025 54 Q CB 0.831 29.649 28.738 0.133 0.000 1.124 54 Q HN 0.206 nan 8.270 nan 0.000 0.473 55 E N 1.077 121.387 120.200 0.184 0.000 2.160 55 E HA -0.066 4.282 4.350 -0.004 0.000 0.195 55 E C 0.720 177.384 176.600 0.107 0.000 0.991 55 E CA 1.237 57.634 56.400 -0.005 0.000 0.810 55 E CB 0.143 29.520 29.700 -0.538 0.000 0.742 55 E HN 0.510 nan 8.360 nan 0.000 0.466 56 G N 0.204 109.183 108.800 0.298 0.000 2.629 56 G HA2 -0.143 3.814 3.960 -0.004 0.000 0.686 56 G HA3 -0.143 3.814 3.960 -0.004 0.000 0.686 56 G C -2.115 172.998 174.900 0.355 0.000 1.232 56 G CA -0.226 45.048 45.100 0.290 0.000 0.803 56 G HN -0.087 nan 8.290 nan 0.000 0.638 57 P HA -0.028 nan 4.420 nan 0.000 0.219 57 P C 1.307 178.750 177.300 0.238 0.000 1.150 57 P CA 1.518 64.806 63.100 0.312 0.000 0.814 57 P CB 0.265 32.089 31.700 0.206 0.000 0.787 58 E N -0.135 120.172 120.200 0.178 0.000 2.085 58 E HA -0.225 4.123 4.350 -0.004 0.000 0.194 58 E C 2.095 178.760 176.600 0.108 0.000 0.994 58 E CA 1.225 57.704 56.400 0.132 0.000 0.801 58 E CB -1.332 28.442 29.700 0.123 0.000 0.743 58 E HN 0.212 nan 8.360 nan 0.000 0.453 59 Y N -0.861 119.417 120.300 -0.038 0.000 2.097 59 Y HA -0.225 4.322 4.550 -0.005 0.000 0.282 59 Y C 1.864 177.611 175.900 -0.254 0.000 1.152 59 Y CA 2.339 60.312 58.100 -0.212 0.000 1.136 59 Y CB -0.557 37.661 38.460 -0.404 0.000 0.975 59 Y HN 0.125 nan 8.280 nan 0.000 0.498 60 W N 0.507 121.927 121.300 0.201 0.000 2.388 60 W HA -0.137 4.521 4.660 -0.003 0.000 0.294 60 W C 2.097 178.611 176.519 -0.009 0.000 1.212 60 W CA 0.852 58.247 57.345 0.082 0.000 1.271 60 W CB -0.331 29.216 29.460 0.145 0.000 1.126 60 W HN 0.045 nan 8.180 nan 0.000 0.535 61 D N -0.412 120.105 120.400 0.196 0.000 2.117 61 D HA -0.110 4.528 4.640 -0.004 0.000 0.198 61 D C 2.404 178.708 176.300 0.008 0.000 0.982 61 D CA 1.795 55.855 54.000 0.101 0.000 0.828 61 D CB -1.096 39.757 40.800 0.088 0.000 0.967 61 D HN 0.203 nan 8.370 nan 0.000 0.464 62 G N 0.936 109.702 108.800 -0.056 0.000 2.402 62 G HA2 -0.213 3.745 3.960 -0.004 0.000 0.216 62 G HA3 -0.213 3.745 3.960 -0.004 0.000 0.216 62 G C 1.504 176.286 174.900 -0.197 0.000 1.162 62 G CA 0.404 45.430 45.100 -0.124 0.000 0.777 62 G HN 0.129 nan 8.290 nan 0.000 0.539 63 E N 0.527 120.541 120.200 -0.310 0.000 2.150 63 E HA -0.066 4.281 4.350 -0.004 0.000 0.193 63 E C 2.701 179.196 176.600 -0.175 0.000 0.985 63 E CA 1.090 57.296 56.400 -0.324 0.000 0.814 63 E CB -0.646 28.741 29.700 -0.523 0.000 0.752 63 E HN 0.318 nan 8.360 nan 0.000 0.466 64 T N 1.029 115.539 114.554 -0.073 0.000 2.777 64 T HA -0.126 4.222 4.350 -0.004 0.000 0.266 64 T C 1.956 176.573 174.700 -0.137 0.000 1.040 64 T CA 1.237 63.301 62.100 -0.061 0.000 1.141 64 T CB -0.048 68.852 68.868 0.054 0.000 0.868 64 T HN 0.133 nan 8.240 nan 0.000 0.444 65 R N 1.037 121.478 120.500 -0.099 0.000 2.083 65 R HA -0.094 4.244 4.340 -0.004 0.000 0.237 65 R C 2.285 178.509 176.300 -0.127 0.000 1.137 65 R CA 1.576 57.617 56.100 -0.098 0.000 0.951 65 R CB -0.039 30.218 30.300 -0.071 0.000 0.851 65 R HN 0.286 nan 8.270 nan 0.000 0.434 66 K N -0.531 119.787 120.400 -0.137 0.000 2.097 66 K HA -0.076 4.242 4.320 -0.004 0.000 0.205 66 K C 1.940 178.481 176.600 -0.098 0.000 1.050 66 K CA 1.152 57.379 56.287 -0.100 0.000 0.938 66 K CB -0.101 32.325 32.500 -0.123 0.000 0.718 66 K HN 0.043 nan 8.250 nan 0.000 0.442 67 V N 1.482 121.240 119.914 -0.259 0.000 2.548 67 V HA -0.201 3.916 4.120 -0.004 0.000 0.249 67 V C 1.657 177.498 176.094 -0.422 0.000 1.055 67 V CA 1.628 63.723 62.300 -0.342 0.000 1.065 67 V CB -0.131 31.490 31.823 -0.337 0.000 0.681 67 V HN 0.230 nan 8.190 nan 0.000 0.462 68 K N 0.212 120.323 120.400 -0.481 0.000 2.063 68 K HA -0.129 4.188 4.320 -0.004 0.000 0.208 68 K C 2.239 178.676 176.600 -0.273 0.000 1.048 68 K CA 1.511 57.559 56.287 -0.397 0.000 0.928 68 K CB -0.433 31.919 32.500 -0.245 0.000 0.713 68 K HN 0.544 nan 8.250 nan 0.000 0.442 69 A N 1.028 123.739 122.820 -0.182 0.000 1.902 69 A HA -0.204 4.113 4.320 -0.004 0.000 0.217 69 A C 1.704 179.168 177.584 -0.201 0.000 1.181 69 A CA 1.637 53.581 52.037 -0.154 0.000 0.623 69 A CB -0.753 18.178 19.000 -0.116 0.000 0.818 69 A HN 0.285 nan 8.150 nan 0.000 0.443 70 H N -0.657 118.195 119.070 -0.364 0.000 2.352 70 H HA -0.095 4.458 4.556 -0.005 0.000 0.299 70 H C 2.623 177.534 175.328 -0.694 0.000 1.097 70 H CA 1.624 57.388 56.048 -0.474 0.000 1.311 70 H CB -0.344 29.134 29.762 -0.474 0.000 1.377 70 H HN 0.501 nan 8.280 nan 0.000 0.504 71 S N -0.220 114.931 115.700 -0.914 0.000 2.359 71 S HA -0.216 4.252 4.470 -0.004 0.000 0.224 71 S C 2.039 176.353 174.600 -0.476 0.000 1.035 71 S CA 1.350 58.772 58.200 -1.296 0.000 1.018 71 S CB -0.052 62.552 63.200 -0.994 0.000 0.876 71 S HN 0.408 nan 8.310 nan 0.000 0.448 72 Q N 0.361 119.979 119.800 -0.303 0.000 2.167 72 Q HA -0.083 4.254 4.340 -0.004 0.000 0.202 72 Q C 2.558 178.500 176.000 -0.097 0.000 0.970 72 Q CA 1.878 57.590 55.803 -0.152 0.000 0.855 72 Q CB -1.253 27.413 28.738 -0.121 0.000 0.911 72 Q HN 0.906 nan 8.270 nan 0.000 0.438 73 T N -2.488 111.996 114.554 -0.116 0.000 2.821 73 T HA -0.142 4.205 4.350 -0.004 0.000 0.267 73 T C 1.706 176.468 174.700 0.104 0.000 1.046 73 T CA 1.220 63.301 62.100 -0.032 0.000 1.139 73 T CB -0.482 68.348 68.868 -0.063 0.000 0.871 73 T HN 0.401 nan 8.240 nan 0.000 0.454 74 H N 0.649 119.695 119.070 -0.039 0.000 2.387 74 H HA 0.015 4.568 4.556 -0.004 0.000 0.299 74 H C 2.770 178.122 175.328 0.039 0.000 1.090 74 H CA 1.314 57.397 56.048 0.059 0.000 1.332 74 H CB 0.057 29.907 29.762 0.145 0.000 1.386 74 H HN 0.321 nan 8.280 nan 0.000 0.516 75 R N 0.714 121.281 120.500 0.111 0.000 2.091 75 R HA -0.124 4.213 4.340 -0.004 0.000 0.238 75 R C 2.205 178.514 176.300 0.014 0.000 1.136 75 R CA 1.438 57.570 56.100 0.054 0.000 0.959 75 R CB -0.253 30.058 30.300 0.019 0.000 0.856 75 R HN 0.058 nan 8.270 nan 0.000 0.437 76 V N 1.441 121.354 119.914 -0.002 0.000 2.358 76 V HA -0.221 3.896 4.120 -0.004 0.000 0.246 76 V C 1.648 177.702 176.094 -0.068 0.000 1.047 76 V CA 2.070 64.349 62.300 -0.035 0.000 1.035 76 V CB -0.508 31.293 31.823 -0.036 0.000 0.658 76 V HN 0.385 nan 8.190 nan 0.000 0.452 77 D N 0.108 120.482 120.400 -0.043 0.000 2.149 77 D HA -0.156 4.482 4.640 -0.004 0.000 0.198 77 D C 2.101 178.284 176.300 -0.195 0.000 0.990 77 D CA 1.197 55.128 54.000 -0.115 0.000 0.839 77 D CB -0.234 40.540 40.800 -0.043 0.000 0.948 77 D HN 0.342 nan 8.370 nan 0.000 0.460 78 L N 0.358 121.518 121.223 -0.106 0.000 2.046 78 L HA -0.074 4.264 4.340 -0.004 0.000 0.208 78 L C 2.548 179.343 176.870 -0.126 0.000 1.077 78 L CA 1.433 56.227 54.840 -0.077 0.000 0.747 78 L CB -0.524 41.554 42.059 0.032 0.000 0.896 78 L HN 0.087 nan 8.230 nan 0.000 0.432 79 G N -1.225 107.506 108.800 -0.116 0.000 2.402 79 G HA2 -0.218 3.739 3.960 -0.004 0.000 0.216 79 G HA3 -0.218 3.739 3.960 -0.004 0.000 0.216 79 G C 1.561 176.320 174.900 -0.234 0.000 1.162 79 G CA 1.178 46.198 45.100 -0.133 0.000 0.777 79 G HN 0.283 nan 8.290 nan 0.000 0.539 80 T N 1.401 115.763 114.554 -0.321 0.000 2.720 80 T HA -0.058 4.290 4.350 -0.004 0.000 0.268 80 T C 2.394 176.610 174.700 -0.806 0.000 1.037 80 T CA 0.959 62.727 62.100 -0.553 0.000 1.144 80 T CB -0.199 68.331 68.868 -0.563 0.000 0.864 80 T HN 0.138 nan 8.240 nan 0.000 0.444 81 L N 0.035 120.862 121.223 -0.661 0.000 2.156 81 L HA 0.037 4.375 4.340 -0.004 0.000 0.208 81 L C 2.907 179.591 176.870 -0.309 0.000 1.095 81 L CA 0.925 55.377 54.840 -0.647 0.000 0.770 81 L CB -0.371 41.023 42.059 -1.108 0.000 0.914 81 L HN 0.120 nan 8.230 nan 0.000 0.439 82 R N 0.033 120.380 120.500 -0.255 0.000 2.073 82 R HA -0.149 4.188 4.340 -0.004 0.000 0.234 82 R C 2.282 178.544 176.300 -0.063 0.000 1.134 82 R CA 1.572 57.599 56.100 -0.121 0.000 0.952 82 R CB -0.594 29.641 30.300 -0.108 0.000 0.850 82 R HN 0.430 nan 8.270 nan 0.000 0.433 83 G N -0.258 108.463 108.800 -0.131 0.000 2.421 83 G HA2 -0.266 3.692 3.960 -0.004 0.000 0.216 83 G HA3 -0.266 3.692 3.960 -0.004 0.000 0.216 83 G C 1.040 175.941 174.900 0.002 0.000 1.171 83 G CA 0.627 45.678 45.100 -0.083 0.000 0.775 83 G HN 0.282 nan 8.290 nan 0.000 0.543 84 Y N -0.337 119.864 120.300 -0.164 0.000 2.224 84 Y HA -0.021 4.527 4.550 -0.004 0.000 0.289 84 Y C 2.077 177.759 175.900 -0.364 0.000 1.146 84 Y CA 0.139 58.060 58.100 -0.299 0.000 1.182 84 Y CB -0.651 37.537 38.460 -0.453 0.000 0.983 84 Y HN 0.317 nan 8.280 nan 0.000 0.524 85 Y N -0.544 119.820 120.300 0.106 0.000 2.458 85 Y HA 0.143 4.691 4.550 -0.004 0.000 0.256 85 Y C 0.855 176.785 175.900 0.050 0.000 1.159 85 Y CA -0.347 57.803 58.100 0.084 0.000 1.261 85 Y CB -0.343 38.190 38.460 0.121 0.000 1.119 85 Y HN 0.049 nan 8.280 nan 0.000 0.524 86 N N 1.659 120.434 118.700 0.126 0.000 2.714 86 N HA -0.237 4.501 4.740 -0.004 0.000 0.253 86 N C -0.884 174.677 175.510 0.086 0.000 1.024 86 N CA 0.545 53.643 53.050 0.079 0.000 0.726 86 N CB -0.826 37.699 38.487 0.062 0.000 0.908 86 N HN 0.485 nan 8.380 nan 0.000 0.542 87 Q N -0.263 119.583 119.800 0.076 0.000 2.226 87 Q HA 0.489 4.827 4.340 -0.004 0.000 0.256 87 Q C 0.318 176.353 176.000 0.057 0.000 0.962 87 Q CA -0.611 55.233 55.803 0.068 0.000 0.887 87 Q CB 1.374 30.117 28.738 0.009 0.000 1.282 87 Q HN 0.476 nan 8.270 nan 0.000 0.449 88 S N 0.097 115.848 115.700 0.085 0.000 2.614 88 S HA 0.047 4.514 4.470 -0.004 0.000 0.265 88 S C 0.659 175.309 174.600 0.084 0.000 1.303 88 S CA -0.360 57.883 58.200 0.071 0.000 1.000 88 S CB 1.190 64.429 63.200 0.065 0.000 0.935 88 S HN 0.795 nan 8.310 nan 0.000 0.551 89 E N 0.844 121.080 120.200 0.060 0.000 2.427 89 E HA 0.065 4.412 4.350 -0.004 0.000 0.196 89 E C 1.685 178.327 176.600 0.071 0.000 1.028 89 E CA 0.609 57.045 56.400 0.060 0.000 0.864 89 E CB -0.270 29.451 29.700 0.036 0.000 0.813 89 E HN 0.802 nan 8.360 nan 0.000 0.514 90 A N 0.413 123.274 122.820 0.068 0.000 2.132 90 A HA 0.217 4.535 4.320 -0.004 0.000 0.213 90 A C 1.222 178.833 177.584 0.044 0.000 1.154 90 A CA 0.543 52.610 52.037 0.049 0.000 0.753 90 A CB 0.135 19.155 19.000 0.034 0.000 0.826 90 A HN 0.218 nan 8.150 nan 0.000 0.469 91 G N -0.453 108.389 108.800 0.071 0.000 2.448 91 G HA2 0.419 4.376 3.960 -0.004 0.000 0.285 91 G HA3 0.419 4.376 3.960 -0.004 0.000 0.285 91 G C -0.067 174.794 174.900 -0.066 0.000 1.176 91 G CA 0.270 45.358 45.100 -0.020 0.000 0.852 91 G HN 0.238 nan 8.290 nan 0.000 0.530 92 S N 0.194 115.781 115.700 -0.189 0.000 2.537 92 S HA 0.446 4.913 4.470 -0.004 0.000 0.275 92 S C -0.296 174.044 174.600 -0.433 0.000 1.272 92 S CA -0.661 57.441 58.200 -0.163 0.000 1.050 92 S CB 0.173 63.308 63.200 -0.108 0.000 0.961 92 S HN 0.576 nan 8.310 nan 0.000 0.496 93 H N 1.770 120.835 119.070 -0.009 0.000 2.834 93 H HA 0.484 5.037 4.556 -0.004 0.000 0.369 93 H C -0.699 174.618 175.328 -0.019 0.000 1.174 93 H CA -0.638 55.375 56.048 -0.059 0.000 1.165 93 H CB 1.992 31.756 29.762 0.004 0.000 1.820 93 H HN 0.537 nan 8.280 nan 0.000 0.558 94 T N 1.978 116.556 114.554 0.041 0.000 2.848 94 T HA 0.365 4.713 4.350 -0.004 0.000 0.285 94 T C -0.202 174.575 174.700 0.130 0.000 0.995 94 T CA -0.796 61.341 62.100 0.062 0.000 0.970 94 T CB 1.358 70.228 68.868 0.003 0.000 0.976 94 T HN 0.449 nan 8.240 nan 0.000 0.441 95 V N 1.710 121.709 119.914 0.142 0.000 2.495 95 V HA 0.750 4.867 4.120 -0.004 0.000 0.298 95 V C -0.814 175.350 176.094 0.116 0.000 1.031 95 V CA -0.872 61.500 62.300 0.121 0.000 0.871 95 V CB 1.606 33.390 31.823 -0.066 0.000 0.988 95 V HN 0.857 nan 8.190 nan 0.000 0.432 96 Q N 2.954 122.870 119.800 0.194 0.000 2.394 96 Q HA 0.697 5.035 4.340 -0.004 0.000 0.273 96 Q C -0.911 175.222 176.000 0.222 0.000 1.089 96 Q CA -0.783 55.169 55.803 0.248 0.000 0.812 96 Q CB 3.284 32.142 28.738 0.200 0.000 1.353 96 Q HN 0.854 nan 8.270 nan 0.000 0.438 97 R N 2.172 122.819 120.500 0.245 0.000 2.604 97 R HA 0.559 4.896 4.340 -0.004 0.000 0.281 97 R C -1.746 174.660 176.300 0.178 0.000 1.020 97 R CA -0.563 55.523 56.100 -0.025 0.000 0.899 97 R CB 1.693 31.814 30.300 -0.298 0.000 1.205 97 R HN 0.613 nan 8.270 nan 0.000 0.450 98 M N 5.178 124.827 119.600 0.082 0.000 2.393 98 M HA 0.371 4.849 4.480 -0.004 0.000 0.299 98 M C -2.040 174.350 176.300 0.151 0.000 1.103 98 M CA -0.656 54.648 55.300 0.006 0.000 0.910 98 M CB 1.802 34.383 32.600 -0.031 0.000 1.659 98 M HN 0.723 nan 8.290 nan 0.000 0.445 99 Y N 1.649 122.043 120.300 0.158 0.000 2.588 99 Y HA 0.942 5.490 4.550 -0.004 0.000 0.343 99 Y C -0.432 175.669 175.900 0.335 0.000 1.065 99 Y CA -0.404 57.889 58.100 0.321 0.000 1.038 99 Y CB 1.210 39.953 38.460 0.472 0.000 1.297 99 Y HN 0.971 nan 8.280 nan 0.000 0.467 100 G N -0.556 108.666 108.800 0.702 0.000 2.345 100 G HA2 0.445 4.402 3.960 -0.004 0.000 0.285 100 G HA3 0.445 4.402 3.960 -0.004 0.000 0.285 100 G C -1.610 173.594 174.900 0.507 0.000 1.297 100 G CA -0.432 45.013 45.100 0.575 0.000 0.875 100 G HN 1.686 nan 8.290 nan 0.000 0.506 101 c N -1.008 117.817 118.600 0.375 0.000 2.994 101 c HA 0.882 5.450 4.570 -0.004 0.000 0.305 101 c C -1.368 172.841 174.090 0.199 0.000 1.251 101 c CA -1.219 55.288 56.329 0.297 0.000 1.478 101 c CB 1.658 44.345 42.510 0.296 0.000 1.922 101 c HN 0.744 nan 8.230 nan 0.000 0.472 102 D N 1.185 121.626 120.400 0.069 0.000 2.248 102 D HA 0.664 5.301 4.640 -0.004 0.000 0.246 102 D C -0.084 176.176 176.300 -0.066 0.000 1.027 102 D CA -0.063 53.952 54.000 0.025 0.000 0.853 102 D CB 2.113 42.924 40.800 0.018 0.000 1.243 102 D HN 0.928 nan 8.370 nan 0.000 0.462 103 V N -1.236 118.685 119.914 0.011 0.000 2.960 103 V HA 0.967 5.084 4.120 -0.004 0.000 0.315 103 V C 0.578 176.712 176.094 0.067 0.000 1.087 103 V CA -0.750 61.576 62.300 0.043 0.000 0.982 103 V CB 1.557 33.438 31.823 0.098 0.000 1.039 103 V HN 0.493 nan 8.190 nan 0.000 0.437 104 G N 1.238 110.092 108.800 0.091 0.000 2.509 104 G HA2 0.398 4.356 3.960 -0.004 0.000 0.269 104 G HA3 0.398 4.356 3.960 -0.004 0.000 0.269 104 G C 0.976 175.991 174.900 0.191 0.000 1.416 104 G CA 0.101 45.255 45.100 0.089 0.000 1.052 104 G HN 1.443 nan 8.290 nan 0.000 0.542 105 S N -0.382 115.402 115.700 0.140 0.000 2.447 105 S HA -0.110 4.357 4.470 -0.004 0.000 0.233 105 S C 1.326 176.041 174.600 0.190 0.000 1.006 105 S CA 1.483 59.795 58.200 0.188 0.000 0.957 105 S CB -0.152 63.095 63.200 0.079 0.000 0.773 105 S HN 0.637 nan 8.310 nan 0.000 0.507 106 D N -0.948 119.535 120.400 0.139 0.000 2.328 106 D HA -0.032 4.606 4.640 -0.004 0.000 0.226 106 D C -0.171 176.243 176.300 0.190 0.000 1.066 106 D CA -0.362 53.675 54.000 0.061 0.000 0.861 106 D CB -0.815 40.009 40.800 0.040 0.000 0.912 106 D HN 0.399 nan 8.370 nan 0.000 0.521 107 W N 0.682 122.015 121.300 0.055 0.000 3.834 107 W HA -0.249 4.408 4.660 -0.005 0.000 0.320 107 W C -0.256 176.295 176.519 0.054 0.000 1.201 107 W CA -0.548 56.830 57.345 0.055 0.000 0.701 107 W CB -2.656 26.815 29.460 0.017 0.000 2.264 107 W HN 0.112 nan 8.180 nan 0.000 1.413 108 R N 0.114 120.762 120.500 0.246 0.000 2.457 108 R HA 0.437 4.774 4.340 -0.004 0.000 0.284 108 R C 0.364 176.776 176.300 0.188 0.000 1.024 108 R CA -1.193 55.023 56.100 0.194 0.000 1.025 108 R CB 0.557 30.943 30.300 0.144 0.000 1.063 108 R HN -0.129 nan 8.270 nan 0.000 0.493 109 F N 2.653 122.636 119.950 0.055 0.000 2.604 109 F HA -0.174 4.351 4.527 -0.004 0.000 0.393 109 F C 0.436 176.253 175.800 0.028 0.000 1.043 109 F CA 0.449 58.470 58.000 0.035 0.000 1.227 109 F CB 0.458 39.467 39.000 0.014 0.000 1.016 109 F HN 0.389 nan 8.300 nan 0.000 0.556 110 L N 4.527 125.355 121.223 -0.659 0.000 2.600 110 L HA 0.389 4.726 4.340 -0.004 0.000 0.213 110 L C -0.141 176.227 176.870 -0.837 0.000 1.045 110 L CA 0.688 55.225 54.840 -0.506 0.000 0.863 110 L CB -0.210 41.696 42.059 -0.254 0.000 1.189 110 L HN 0.720 nan 8.230 nan 0.000 0.484 111 R N -1.456 118.321 120.500 -1.204 0.000 2.629 111 R HA 0.591 4.928 4.340 -0.004 0.000 0.266 111 R C -0.966 174.904 176.300 -0.716 0.000 1.051 111 R CA 0.046 55.644 56.100 -0.837 0.000 0.895 111 R CB 1.464 31.471 30.300 -0.488 0.000 1.246 111 R HN 0.083 nan 8.270 nan 0.000 0.459 112 G N 1.553 110.157 108.800 -0.326 0.000 2.574 112 G HA2 0.678 4.636 3.960 -0.004 0.000 0.299 112 G HA3 0.678 4.636 3.960 -0.004 0.000 0.299 112 G C -1.842 172.908 174.900 -0.249 0.000 1.298 112 G CA -0.389 44.710 45.100 -0.002 0.000 0.952 112 G HN 0.324 nan 8.290 nan 0.000 0.477 113 Y N -0.272 120.197 120.300 0.282 0.000 2.534 113 Y HA 0.596 5.144 4.550 -0.003 0.000 0.345 113 Y C -0.349 175.808 175.900 0.429 0.000 1.031 113 Y CA -0.929 57.343 58.100 0.287 0.000 1.022 113 Y CB 2.854 41.449 38.460 0.226 0.000 1.292 113 Y HN 0.658 nan 8.280 nan 0.000 0.459 114 H N 3.368 122.733 119.070 0.491 0.000 3.278 114 H HA 0.273 4.827 4.556 -0.004 0.000 0.326 114 H C -1.914 173.773 175.328 0.598 0.000 1.113 114 H CA -0.466 55.894 56.048 0.521 0.000 1.553 114 H CB 1.367 31.394 29.762 0.441 0.000 1.997 114 H HN 0.944 nan 8.280 nan 0.000 0.456 115 Q N 3.930 123.897 119.800 0.279 0.000 2.418 115 Q HA 0.410 4.747 4.340 -0.004 0.000 0.282 115 Q C -1.940 174.259 176.000 0.332 0.000 1.044 115 Q CA -1.103 54.952 55.803 0.420 0.000 0.813 115 Q CB 2.665 31.644 28.738 0.400 0.000 1.428 115 Q HN 0.338 nan 8.270 nan 0.000 0.402 116 Y N -0.276 120.228 120.300 0.341 0.000 2.499 116 Y HA 0.788 5.335 4.550 -0.005 0.000 0.347 116 Y C -0.578 175.523 175.900 0.335 0.000 0.987 116 Y CA -0.570 57.735 58.100 0.342 0.000 1.044 116 Y CB 2.812 41.515 38.460 0.404 0.000 1.245 116 Y HN 0.899 nan 8.280 nan 0.000 0.461 117 A N 1.901 124.983 122.820 0.436 0.000 2.401 117 A HA 0.689 5.006 4.320 -0.004 0.000 0.310 117 A C -2.382 175.396 177.584 0.325 0.000 1.075 117 A CA -0.659 51.588 52.037 0.351 0.000 0.746 117 A CB 1.032 20.175 19.000 0.238 0.000 1.277 117 A HN 0.618 nan 8.150 nan 0.000 0.425 118 Y N 1.402 121.760 120.300 0.097 0.000 2.328 118 Y HA 0.409 4.956 4.550 -0.004 0.000 0.336 118 Y C -0.189 175.703 175.900 -0.013 0.000 0.960 118 Y CA -1.033 57.051 58.100 -0.027 0.000 1.134 118 Y CB 0.983 39.333 38.460 -0.184 0.000 1.166 118 Y HN 0.894 nan 8.280 nan 0.000 0.464 119 D N 4.522 124.692 120.400 -0.382 0.000 2.708 119 D HA -0.189 4.448 4.640 -0.004 0.000 0.236 119 D C 1.169 177.385 176.300 -0.140 0.000 1.146 119 D CA 1.858 55.657 54.000 -0.335 0.000 0.662 119 D CB -1.149 39.345 40.800 -0.510 0.000 1.059 119 D HN 1.235 nan 8.370 nan 0.000 0.428 120 G N -0.108 108.667 108.800 -0.042 0.000 2.179 120 G HA2 -0.359 3.598 3.960 -0.004 0.000 0.260 120 G HA3 -0.359 3.598 3.960 -0.004 0.000 0.260 120 G C 0.247 175.167 174.900 0.034 0.000 0.977 120 G CA 1.019 46.120 45.100 0.003 0.000 0.641 120 G HN 0.775 nan 8.290 nan 0.000 0.533 121 K N 0.411 120.843 120.400 0.054 0.000 2.259 121 K HA 0.574 4.891 4.320 -0.004 0.000 0.249 121 K C -0.878 175.828 176.600 0.177 0.000 0.942 121 K CA -0.908 55.436 56.287 0.094 0.000 0.816 121 K CB 1.480 34.020 32.500 0.066 0.000 1.155 121 K HN -0.111 nan 8.250 nan 0.000 0.428 122 D N 2.446 122.950 120.400 0.174 0.000 2.583 122 D HA -0.085 4.553 4.640 -0.004 0.000 0.232 122 D C -0.160 176.312 176.300 0.287 0.000 1.128 122 D CA 0.574 54.707 54.000 0.222 0.000 0.859 122 D CB 0.287 41.190 40.800 0.170 0.000 1.169 122 D HN 0.601 nan 8.370 nan 0.000 0.481 123 Y N 2.979 123.397 120.300 0.198 0.000 2.583 123 Y HA 0.373 4.920 4.550 -0.004 0.000 0.270 123 Y C 0.175 176.148 175.900 0.120 0.000 1.113 123 Y CA 0.057 58.260 58.100 0.172 0.000 1.307 123 Y CB 0.648 39.230 38.460 0.204 0.000 1.369 123 Y HN 0.425 nan 8.280 nan 0.000 0.506 124 I N 0.807 121.494 120.570 0.195 0.000 2.752 124 I HA 0.671 4.839 4.170 -0.004 0.000 0.295 124 I C -1.873 174.509 176.117 0.441 0.000 1.219 124 I CA -0.976 60.397 61.300 0.122 0.000 1.030 124 I CB 2.045 39.910 38.000 -0.225 0.000 1.259 124 I HN 0.157 nan 8.210 nan 0.000 0.423 125 A N 6.323 129.449 122.820 0.509 0.000 2.488 125 A HA 0.625 4.942 4.320 -0.004 0.000 0.298 125 A C -1.676 176.281 177.584 0.623 0.000 1.044 125 A CA -0.536 51.849 52.037 0.580 0.000 0.693 125 A CB 1.594 20.823 19.000 0.383 0.000 1.272 125 A HN 0.669 nan 8.150 nan 0.000 0.402 126 L N 2.074 123.626 121.223 0.548 0.000 2.462 126 L HA 0.274 4.612 4.340 -0.004 0.000 0.272 126 L C 0.519 177.397 176.870 0.013 0.000 1.166 126 L CA 0.634 55.468 54.840 -0.009 0.000 0.880 126 L CB 0.037 42.046 42.059 -0.083 0.000 1.142 126 L HN 0.702 nan 8.230 nan 0.000 0.473 127 K N 3.306 123.646 120.400 -0.101 0.000 2.120 127 K HA 0.039 4.356 4.320 -0.004 0.000 0.245 127 K C 0.829 177.394 176.600 -0.059 0.000 1.024 127 K CA -0.002 56.265 56.287 -0.034 0.000 0.906 127 K CB 0.633 33.113 32.500 -0.034 0.000 1.051 127 K HN 0.740 nan 8.250 nan 0.000 0.491 128 E N 1.181 121.361 120.200 -0.034 0.000 2.204 128 E HA -0.209 4.138 4.350 -0.004 0.000 0.194 128 E C 0.980 177.564 176.600 -0.027 0.000 0.989 128 E CA 1.652 58.023 56.400 -0.048 0.000 0.824 128 E CB 0.057 29.735 29.700 -0.037 0.000 0.756 128 E HN 0.603 nan 8.360 nan 0.000 0.477 129 D N 0.854 121.234 120.400 -0.034 0.000 2.350 129 D HA -0.194 4.444 4.640 -0.004 0.000 0.216 129 D C 1.169 177.437 176.300 -0.053 0.000 0.968 129 D CA 0.638 54.620 54.000 -0.030 0.000 0.894 129 D CB -0.345 40.438 40.800 -0.029 0.000 0.909 129 D HN 0.470 nan 8.370 nan 0.000 0.520 130 L N -1.864 119.303 121.223 -0.093 0.000 4.429 130 L HA -0.291 4.046 4.340 -0.004 0.000 0.422 130 L C 0.981 177.743 176.870 -0.180 0.000 1.149 130 L CA 0.715 55.475 54.840 -0.133 0.000 0.972 130 L CB -1.598 40.422 42.059 -0.065 0.000 2.059 130 L HN 0.183 nan 8.230 nan 0.000 0.870 131 R N -0.979 119.406 120.500 -0.191 0.000 2.521 131 R HA 0.244 4.581 4.340 -0.004 0.000 0.289 131 R C 0.467 176.643 176.300 -0.207 0.000 0.936 131 R CA 0.748 56.755 56.100 -0.153 0.000 1.089 131 R CB 1.162 31.424 30.300 -0.065 0.000 1.348 131 R HN 0.458 nan 8.270 nan 0.000 0.536 132 S N -1.227 114.267 115.700 -0.343 0.000 2.625 132 S HA 0.575 5.042 4.470 -0.004 0.000 0.271 132 S C -1.624 172.729 174.600 -0.412 0.000 1.161 132 S CA -1.006 57.034 58.200 -0.267 0.000 0.820 132 S CB 1.384 64.549 63.200 -0.058 0.000 1.137 132 S HN 0.200 nan 8.310 nan 0.000 0.470 133 W N 0.267 121.628 121.300 0.102 0.000 2.844 133 W HA 0.605 5.263 4.660 -0.003 0.000 0.340 133 W C -0.604 175.953 176.519 0.064 0.000 1.093 133 W CA -0.562 56.853 57.345 0.116 0.000 1.212 133 W CB 2.312 31.843 29.460 0.118 0.000 1.422 133 W HN 0.613 nan 8.180 nan 0.000 0.515 134 T N 2.679 117.427 114.554 0.322 0.000 2.749 134 T HA 0.682 5.029 4.350 -0.004 0.000 0.287 134 T C -0.463 174.308 174.700 0.119 0.000 0.970 134 T CA -0.363 61.846 62.100 0.180 0.000 0.980 134 T CB 0.729 69.691 68.868 0.156 0.000 0.924 134 T HN 0.483 nan 8.240 nan 0.000 0.456 135 A N 1.870 124.699 122.820 0.014 0.000 2.381 135 A HA 0.781 5.099 4.320 -0.004 0.000 0.299 135 A C 0.688 178.218 177.584 -0.089 0.000 1.049 135 A CA -0.678 51.284 52.037 -0.125 0.000 0.715 135 A CB 1.177 20.031 19.000 -0.244 0.000 1.222 135 A HN 0.869 nan 8.150 nan 0.000 0.428 136 A N 1.704 124.477 122.820 -0.078 0.000 2.140 136 A HA 0.396 4.714 4.320 -0.004 0.000 0.209 136 A C 0.365 177.928 177.584 -0.036 0.000 1.181 136 A CA 0.558 52.578 52.037 -0.028 0.000 0.824 136 A CB 0.061 19.072 19.000 0.018 0.000 0.879 136 A HN 0.661 nan 8.150 nan 0.000 0.480 137 D N -1.483 118.874 120.400 -0.072 0.000 2.277 137 D HA 0.403 5.040 4.640 -0.004 0.000 0.250 137 D C 0.907 177.116 176.300 -0.152 0.000 1.032 137 D CA -0.474 53.495 54.000 -0.053 0.000 0.947 137 D CB 1.068 41.888 40.800 0.033 0.000 1.159 137 D HN -0.044 nan 8.370 nan 0.000 0.460 138 M N 1.345 120.863 119.600 -0.137 0.000 2.117 138 M HA -0.095 4.382 4.480 -0.004 0.000 0.262 138 M C 1.696 177.790 176.300 -0.343 0.000 1.065 138 M CA 1.441 56.619 55.300 -0.204 0.000 1.114 138 M CB -0.633 31.876 32.600 -0.152 0.000 1.361 138 M HN 0.556 nan 8.290 nan 0.000 0.408 139 A N -0.637 121.954 122.820 -0.383 0.000 1.877 139 A HA -0.033 4.284 4.320 -0.004 0.000 0.216 139 A C 2.348 179.607 177.584 -0.541 0.000 1.186 139 A CA 2.186 53.876 52.037 -0.578 0.000 0.620 139 A CB -1.420 17.165 19.000 -0.692 0.000 0.822 139 A HN 0.552 nan 8.150 nan 0.000 0.443 140 A N -0.907 121.603 122.820 -0.517 0.000 1.940 140 A HA -0.245 4.073 4.320 -0.004 0.000 0.219 140 A C 2.104 179.263 177.584 -0.708 0.000 1.176 140 A CA 1.774 53.268 52.037 -0.905 0.000 0.631 140 A CB -0.588 17.888 19.000 -0.873 0.000 0.814 140 A HN 0.673 nan 8.150 nan 0.000 0.446 141 Q N -1.108 118.353 119.800 -0.565 0.000 2.170 141 Q HA -0.118 4.220 4.340 -0.004 0.000 0.203 141 Q C 2.097 177.525 176.000 -0.954 0.000 0.976 141 Q CA 1.761 57.168 55.803 -0.661 0.000 0.858 141 Q CB -0.277 28.184 28.738 -0.460 0.000 0.907 141 Q HN 0.700 nan 8.270 nan 0.000 0.433 142 T N 0.059 114.180 114.554 -0.721 0.000 2.777 142 T HA -0.125 4.222 4.350 -0.004 0.000 0.266 142 T C 1.886 176.259 174.700 -0.545 0.000 1.040 142 T CA 1.649 63.390 62.100 -0.600 0.000 1.141 142 T CB -0.338 68.137 68.868 -0.656 0.000 0.868 142 T HN 0.312 nan 8.240 nan 0.000 0.444 143 T N 1.681 115.859 114.554 -0.627 0.000 2.746 143 T HA -0.099 4.248 4.350 -0.004 0.000 0.267 143 T C 1.954 176.059 174.700 -0.993 0.000 1.039 143 T CA 1.270 62.910 62.100 -0.768 0.000 1.142 143 T CB -0.180 68.185 68.868 -0.838 0.000 0.866 143 T HN 0.407 nan 8.240 nan 0.000 0.444 144 K N 0.313 120.200 120.400 -0.855 0.000 2.032 144 K HA -0.190 4.128 4.320 -0.004 0.000 0.209 144 K C 2.066 178.480 176.600 -0.311 0.000 1.048 144 K CA 1.695 57.597 56.287 -0.641 0.000 0.927 144 K CB -0.235 32.002 32.500 -0.438 0.000 0.712 144 K HN 0.603 nan 8.250 nan 0.000 0.441 145 H N -0.236 118.684 119.070 -0.250 0.000 2.387 145 H HA -0.070 4.483 4.556 -0.004 0.000 0.299 145 H C 2.070 177.329 175.328 -0.115 0.000 1.090 145 H CA 1.306 57.266 56.048 -0.146 0.000 1.332 145 H CB 0.153 29.833 29.762 -0.137 0.000 1.386 145 H HN 0.184 nan 8.280 nan 0.000 0.516 146 K N 0.092 120.462 120.400 -0.049 0.000 2.057 146 K HA -0.165 4.152 4.320 -0.004 0.000 0.207 146 K C 1.645 178.327 176.600 0.138 0.000 1.049 146 K CA 1.223 57.520 56.287 0.017 0.000 0.931 146 K CB 0.012 32.506 32.500 -0.011 0.000 0.714 146 K HN 0.325 nan 8.250 nan 0.000 0.440 147 W N 1.630 122.804 121.300 -0.209 0.000 2.436 147 W HA -0.014 4.644 4.660 -0.004 0.000 0.284 147 W C 1.677 178.142 176.519 -0.090 0.000 1.225 147 W CA 0.389 57.592 57.345 -0.237 0.000 1.271 147 W CB -0.580 28.514 29.460 -0.610 0.000 1.114 147 W HN 0.195 nan 8.180 nan 0.000 0.559 148 E N 0.117 120.407 120.200 0.149 0.000 2.051 148 E HA -0.145 4.203 4.350 -0.004 0.000 0.192 148 E C 2.352 178.862 176.600 -0.149 0.000 0.991 148 E CA 1.614 58.067 56.400 0.088 0.000 0.799 148 E CB -0.451 29.319 29.700 0.117 0.000 0.748 148 E HN 0.098 nan 8.360 nan 0.000 0.449 149 A N 1.034 123.800 122.820 -0.089 0.000 1.969 149 A HA -0.012 4.306 4.320 -0.004 0.000 0.218 149 A C 2.182 179.678 177.584 -0.147 0.000 1.169 149 A CA 1.474 53.431 52.037 -0.132 0.000 0.635 149 A CB -0.274 18.707 19.000 -0.032 0.000 0.810 149 A HN 0.261 nan 8.150 nan 0.000 0.445 150 A N -1.959 120.825 122.820 -0.060 0.000 2.275 150 A HA 0.254 4.571 4.320 -0.004 0.000 0.212 150 A C 0.562 178.196 177.584 0.082 0.000 1.201 150 A CA 0.277 52.330 52.037 0.027 0.000 0.843 150 A CB -0.562 18.461 19.000 0.039 0.000 0.873 150 A HN 0.592 nan 8.150 nan 0.000 0.492 151 H N -1.501 117.621 119.070 0.088 0.000 2.713 151 H HA -0.140 4.414 4.556 -0.004 0.000 0.311 151 H C 1.167 176.536 175.328 0.068 0.000 1.175 151 H CA 0.603 56.704 56.048 0.088 0.000 1.143 151 H CB -1.971 27.819 29.762 0.047 0.000 1.434 151 H HN 0.300 nan 8.280 nan 0.000 0.418 152 V N -0.047 119.949 119.914 0.136 0.000 2.427 152 V HA -0.246 3.871 4.120 -0.004 0.000 0.248 152 V C 2.628 178.804 176.094 0.137 0.000 1.051 152 V CA 2.034 64.348 62.300 0.023 0.000 1.048 152 V CB -0.546 31.135 31.823 -0.236 0.000 0.666 152 V HN 0.709 nan 8.190 nan 0.000 0.456 153 A N -0.099 122.927 122.820 0.344 0.000 1.933 153 A HA -0.255 4.062 4.320 -0.004 0.000 0.218 153 A C 2.108 179.705 177.584 0.021 0.000 1.175 153 A CA 2.035 54.146 52.037 0.123 0.000 0.628 153 A CB -0.459 18.511 19.000 -0.051 0.000 0.814 153 A HN 0.572 nan 8.150 nan 0.000 0.444 154 E N -0.051 120.193 120.200 0.072 0.000 2.051 154 E HA -0.214 4.134 4.350 -0.004 0.000 0.192 154 E C 2.251 178.854 176.600 0.005 0.000 0.991 154 E CA 1.713 58.135 56.400 0.036 0.000 0.799 154 E CB -0.283 29.459 29.700 0.070 0.000 0.748 154 E HN 0.760 nan 8.360 nan 0.000 0.449 155 Q N -0.025 119.777 119.800 0.003 0.000 2.135 155 Q HA -0.132 4.205 4.340 -0.004 0.000 0.204 155 Q C 2.227 178.205 176.000 -0.037 0.000 0.981 155 Q CA 1.039 56.823 55.803 -0.031 0.000 0.856 155 Q CB -0.124 28.573 28.738 -0.068 0.000 0.902 155 Q HN 0.295 nan 8.270 nan 0.000 0.425 156 L N 0.136 121.322 121.223 -0.061 0.000 2.109 156 L HA -0.134 4.203 4.340 -0.004 0.000 0.207 156 L C 2.653 179.540 176.870 0.028 0.000 1.086 156 L CA 0.911 55.722 54.840 -0.047 0.000 0.760 156 L CB -0.326 41.652 42.059 -0.135 0.000 0.910 156 L HN 0.197 nan 8.230 nan 0.000 0.437 157 R N 0.697 121.184 120.500 -0.021 0.000 2.083 157 R HA -0.215 4.122 4.340 -0.004 0.000 0.237 157 R C 2.288 178.548 176.300 -0.067 0.000 1.137 157 R CA 1.646 57.713 56.100 -0.055 0.000 0.951 157 R CB -0.329 29.924 30.300 -0.077 0.000 0.851 157 R HN 0.297 nan 8.270 nan 0.000 0.434 158 A N 0.287 123.090 122.820 -0.029 0.000 1.883 158 A HA -0.246 4.072 4.320 -0.004 0.000 0.217 158 A C 2.089 179.683 177.584 0.017 0.000 1.186 158 A CA 1.552 53.578 52.037 -0.018 0.000 0.624 158 A CB -1.009 17.994 19.000 0.004 0.000 0.822 158 A HN 0.676 nan 8.150 nan 0.000 0.444 159 Y N 0.362 120.636 120.300 -0.044 0.000 2.133 159 Y HA -0.121 4.426 4.550 -0.004 0.000 0.287 159 Y C 1.974 177.900 175.900 0.043 0.000 1.134 159 Y CA 1.938 60.036 58.100 -0.003 0.000 1.133 159 Y CB -0.341 38.093 38.460 -0.043 0.000 0.987 159 Y HN 0.199 nan 8.280 nan 0.000 0.502 160 L N -0.020 121.190 121.223 -0.021 0.000 2.093 160 L HA -0.162 4.176 4.340 -0.004 0.000 0.208 160 L C 2.062 178.877 176.870 -0.092 0.000 1.085 160 L CA 1.683 56.515 54.840 -0.013 0.000 0.755 160 L CB -0.431 41.747 42.059 0.197 0.000 0.904 160 L HN 0.263 nan 8.230 nan 0.000 0.435 161 E N -0.674 119.333 120.200 -0.322 0.000 2.478 161 E HA 0.025 4.372 4.350 -0.004 0.000 0.194 161 E C 1.549 178.000 176.600 -0.248 0.000 1.045 161 E CA 0.448 56.504 56.400 -0.573 0.000 0.868 161 E CB 0.360 29.620 29.700 -0.733 0.000 0.885 161 E HN 0.531 nan 8.360 nan 0.000 0.505 162 G N 0.468 109.171 108.800 -0.162 0.000 2.463 162 G HA2 -0.077 3.881 3.960 -0.004 0.000 0.211 162 G HA3 -0.077 3.881 3.960 -0.004 0.000 0.211 162 G C 1.343 176.213 174.900 -0.051 0.000 1.881 162 G CA 0.279 45.329 45.100 -0.083 0.000 0.722 162 G HN 0.017 nan 8.290 nan 0.000 0.709 163 T N 0.682 115.213 114.554 -0.039 0.000 2.653 163 T HA -0.272 4.076 4.350 -0.004 0.000 0.268 163 T C 2.289 177.000 174.700 0.019 0.000 1.035 163 T CA 1.735 63.877 62.100 0.069 0.000 1.154 163 T CB -0.710 68.225 68.868 0.113 0.000 0.862 163 T HN 0.376 nan 8.240 nan 0.000 0.441 164 c N 1.093 119.485 118.600 -0.346 0.000 2.429 164 c HA -0.041 4.526 4.570 -0.004 0.000 0.277 164 c C 2.788 176.896 174.090 0.030 0.000 1.262 164 c CA 0.616 56.828 56.329 -0.194 0.000 1.733 164 c CB -1.260 41.051 42.510 -0.332 0.000 2.010 164 c HN 0.409 nan 8.230 nan 0.000 0.483 165 V N 0.635 120.563 119.914 0.023 0.000 2.358 165 V HA -0.172 3.945 4.120 -0.004 0.000 0.246 165 V C 2.395 178.484 176.094 -0.009 0.000 1.047 165 V CA 2.322 64.653 62.300 0.052 0.000 1.035 165 V CB -0.800 31.083 31.823 0.100 0.000 0.658 165 V HN 0.590 nan 8.190 nan 0.000 0.452 166 E N -0.972 119.219 120.200 -0.015 0.000 2.051 166 E HA -0.253 4.094 4.350 -0.004 0.000 0.192 166 E C 2.035 178.475 176.600 -0.267 0.000 0.991 166 E CA 1.927 58.257 56.400 -0.117 0.000 0.799 166 E CB -0.217 29.419 29.700 -0.106 0.000 0.748 166 E HN 0.711 nan 8.360 nan 0.000 0.449 167 W N 0.485 121.655 121.300 -0.217 0.000 2.436 167 W HA -0.050 4.608 4.660 -0.004 0.000 0.284 167 W C 2.098 178.215 176.519 -0.670 0.000 1.225 167 W CA 0.099 57.170 57.345 -0.457 0.000 1.271 167 W CB -0.440 28.821 29.460 -0.330 0.000 1.114 167 W HN 0.123 nan 8.180 nan 0.000 0.559 168 L N 1.304 122.442 121.223 -0.141 0.000 2.012 168 L HA -0.179 4.159 4.340 -0.004 0.000 0.210 168 L C 2.290 178.928 176.870 -0.387 0.000 1.073 168 L CA 1.947 56.690 54.840 -0.162 0.000 0.748 168 L CB -0.836 41.175 42.059 -0.080 0.000 0.891 168 L HN -0.052 nan 8.230 nan 0.000 0.431 169 R N -0.762 119.503 120.500 -0.391 0.000 2.096 169 R HA -0.172 4.165 4.340 -0.004 0.000 0.235 169 R C 2.413 178.485 176.300 -0.380 0.000 1.127 169 R CA 1.486 57.291 56.100 -0.491 0.000 0.968 169 R CB -0.529 29.702 30.300 -0.114 0.000 0.861 169 R HN 0.439 nan 8.270 nan 0.000 0.440 170 R N 0.384 120.654 120.500 -0.384 0.000 2.073 170 R HA -0.182 4.155 4.340 -0.004 0.000 0.234 170 R C 1.812 177.968 176.300 -0.240 0.000 1.134 170 R CA 1.628 57.514 56.100 -0.357 0.000 0.952 170 R CB -0.252 29.698 30.300 -0.584 0.000 0.850 170 R HN 0.167 nan 8.270 nan 0.000 0.433 171 Y N 1.029 121.182 120.300 -0.246 0.000 2.181 171 Y HA -0.140 4.408 4.550 -0.003 0.000 0.288 171 Y C 2.229 177.736 175.900 -0.656 0.000 1.146 171 Y CA 0.824 58.697 58.100 -0.379 0.000 1.164 171 Y CB -0.722 37.503 38.460 -0.391 0.000 0.982 171 Y HN 0.051 nan 8.280 nan 0.000 0.515 172 L N -0.397 120.536 121.223 -0.485 0.000 2.042 172 L HA -0.238 4.100 4.340 -0.004 0.000 0.210 172 L C 2.471 179.139 176.870 -0.336 0.000 1.076 172 L CA 1.801 56.283 54.840 -0.597 0.000 0.749 172 L CB -0.399 41.045 42.059 -1.025 0.000 0.893 172 L HN 0.136 nan 8.230 nan 0.000 0.432 173 E N 0.540 120.627 120.200 -0.188 0.000 2.072 173 E HA -0.158 4.189 4.350 -0.004 0.000 0.190 173 E C 1.828 178.385 176.600 -0.071 0.000 0.982 173 E CA 1.439 57.828 56.400 -0.019 0.000 0.803 173 E CB -0.072 29.669 29.700 0.068 0.000 0.755 173 E HN 0.433 nan 8.360 nan 0.000 0.453 174 N N -0.937 117.709 118.700 -0.091 0.000 2.244 174 N HA -0.074 4.663 4.740 -0.004 0.000 0.183 174 N C 1.148 176.626 175.510 -0.054 0.000 1.016 174 N CA 0.868 53.907 53.050 -0.018 0.000 0.866 174 N CB -0.050 38.491 38.487 0.089 0.000 0.980 174 N HN 0.162 nan 8.380 nan 0.000 0.430 175 G N 0.949 109.546 108.800 -0.338 0.000 3.518 175 G HA2 -0.021 3.936 3.960 -0.004 0.000 0.273 175 G HA3 -0.021 3.936 3.960 -0.004 0.000 0.273 175 G C 0.999 175.659 174.900 -0.400 0.000 1.199 175 G CA -0.363 44.378 45.100 -0.598 0.000 0.899 175 G HN 0.184 nan 8.290 nan 0.000 0.533 176 K N 0.774 121.058 120.400 -0.194 0.000 2.103 176 K HA -0.129 4.188 4.320 -0.004 0.000 0.207 176 K C 1.836 178.407 176.600 -0.048 0.000 1.048 176 K CA 1.497 57.727 56.287 -0.095 0.000 0.930 176 K CB -0.114 32.374 32.500 -0.019 0.000 0.716 176 K HN 0.365 nan 8.250 nan 0.000 0.444 177 E N -0.299 119.883 120.200 -0.030 0.000 2.204 177 E HA -0.143 4.204 4.350 -0.004 0.000 0.195 177 E C 1.789 178.384 176.600 -0.009 0.000 0.990 177 E CA 1.744 58.145 56.400 0.000 0.000 0.821 177 E CB 0.106 29.817 29.700 0.019 0.000 0.750 177 E HN 0.673 nan 8.360 nan 0.000 0.477 178 T N -1.893 112.635 114.554 -0.043 0.000 3.056 178 T HA 0.113 4.460 4.350 -0.004 0.000 0.241 178 T C 1.977 176.614 174.700 -0.105 0.000 1.006 178 T CA -0.202 61.850 62.100 -0.080 0.000 1.115 178 T CB -0.300 68.545 68.868 -0.039 0.000 0.939 178 T HN -0.003 nan 8.240 nan 0.000 0.462 179 L N 0.643 121.792 121.223 -0.124 0.000 2.156 179 L HA 0.127 4.464 4.340 -0.004 0.000 0.208 179 L C 2.561 179.509 176.870 0.130 0.000 1.095 179 L CA 1.146 55.964 54.840 -0.037 0.000 0.770 179 L CB -0.403 41.467 42.059 -0.315 0.000 0.914 179 L HN 0.322 nan 8.230 nan 0.000 0.439 180 Q N 0.127 119.973 119.800 0.076 0.000 2.246 180 Q HA 0.066 4.403 4.340 -0.004 0.000 0.202 180 Q C 0.292 176.410 176.000 0.197 0.000 0.883 180 Q CA -0.233 55.672 55.803 0.170 0.000 0.952 180 Q CB 0.423 29.240 28.738 0.132 0.000 1.078 180 Q HN 0.426 nan 8.270 nan 0.000 0.493 181 R N 0.742 121.362 120.500 0.200 0.000 2.500 181 R HA 0.303 4.641 4.340 -0.004 0.000 0.275 181 R C -0.487 175.994 176.300 0.302 0.000 1.051 181 R CA -0.091 56.128 56.100 0.199 0.000 1.088 181 R CB 0.653 31.035 30.300 0.136 0.000 1.063 181 R HN -0.182 nan 8.270 nan 0.000 0.511 182 T N -0.397 114.309 114.554 0.252 0.000 2.786 182 T HA 0.270 4.617 4.350 -0.004 0.000 0.283 182 T C -0.979 173.892 174.700 0.286 0.000 0.992 182 T CA -1.049 61.233 62.100 0.304 0.000 0.954 182 T CB 1.399 70.406 68.868 0.232 0.000 0.934 182 T HN 0.511 nan 8.240 nan 0.000 0.440 183 D N 2.928 123.540 120.400 0.354 0.000 2.412 183 D HA 0.514 5.152 4.640 -0.004 0.000 0.224 183 D C 0.345 176.765 176.300 0.200 0.000 1.093 183 D CA -0.195 53.956 54.000 0.252 0.000 0.850 183 D CB 1.351 42.304 40.800 0.255 0.000 1.046 183 D HN 0.899 nan 8.370 nan 0.000 0.507 184 A N 4.278 127.179 122.820 0.134 0.000 2.462 184 A HA 0.368 4.686 4.320 -0.004 0.000 0.243 184 A C -2.026 175.552 177.584 -0.009 0.000 1.076 184 A CA -0.897 51.159 52.037 0.032 0.000 0.773 184 A CB -0.147 18.900 19.000 0.077 0.000 1.010 184 A HN 0.325 nan 8.150 nan 0.000 0.493 185 P HA 0.120 nan 4.420 nan 0.000 0.268 185 P C -0.828 176.523 177.300 0.085 0.000 1.204 185 P CA 0.155 63.279 63.100 0.040 0.000 0.768 185 P CB 0.420 32.038 31.700 -0.135 0.000 0.842 186 K N 1.731 122.221 120.400 0.149 0.000 2.258 186 K HA 0.376 4.694 4.320 -0.004 0.000 0.284 186 K C 0.576 177.291 176.600 0.193 0.000 1.051 186 K CA -0.251 56.117 56.287 0.137 0.000 0.923 186 K CB 0.550 33.121 32.500 0.118 0.000 1.046 186 K HN 0.495 nan 8.250 nan 0.000 0.474 187 T N 0.267 114.924 114.554 0.170 0.000 2.908 187 T HA 0.522 4.869 4.350 -0.004 0.000 0.290 187 T C -0.599 174.267 174.700 0.277 0.000 1.034 187 T CA -0.948 61.275 62.100 0.203 0.000 1.010 187 T CB 1.404 70.330 68.868 0.096 0.000 1.068 187 T HN 0.793 nan 8.240 nan 0.000 0.481 188 H N 0.441 119.629 119.070 0.198 0.000 2.981 188 H HA 0.563 5.116 4.556 -0.004 0.000 0.327 188 H C -1.938 173.590 175.328 0.333 0.000 1.342 188 H CA -1.300 54.867 56.048 0.198 0.000 1.123 188 H CB 1.267 31.105 29.762 0.128 0.000 1.851 188 H HN 0.661 nan 8.280 nan 0.000 0.531 189 M N 1.549 121.365 119.600 0.360 0.000 2.598 189 M HA 0.402 4.880 4.480 -0.004 0.000 0.317 189 M C -0.316 176.341 176.300 0.595 0.000 1.179 189 M CA -0.754 54.814 55.300 0.447 0.000 0.936 189 M CB 2.529 35.517 32.600 0.646 0.000 1.713 189 M HN 0.836 nan 8.290 nan 0.000 0.460 190 T N -2.265 112.560 114.554 0.453 0.000 2.908 190 T HA 0.526 4.873 4.350 -0.004 0.000 0.290 190 T C -1.076 173.650 174.700 0.043 0.000 1.034 190 T CA -0.720 61.591 62.100 0.352 0.000 1.010 190 T CB 1.791 70.840 68.868 0.300 0.000 1.068 190 T HN 0.721 nan 8.240 nan 0.000 0.481 191 H N 1.156 120.085 119.070 -0.236 0.000 2.667 191 H HA 0.401 4.954 4.556 -0.004 0.000 0.353 191 H C -1.665 173.564 175.328 -0.166 0.000 1.072 191 H CA -0.416 55.343 56.048 -0.482 0.000 1.214 191 H CB 1.636 30.733 29.762 -1.109 0.000 1.600 191 H HN 0.886 nan 8.280 nan 0.000 0.527 192 H N 3.118 121.959 119.070 -0.383 0.000 2.877 192 H HA 0.430 4.983 4.556 -0.004 0.000 0.347 192 H C -1.446 173.721 175.328 -0.268 0.000 1.042 192 H CA -0.399 55.533 56.048 -0.193 0.000 1.276 192 H CB 1.704 31.372 29.762 -0.157 0.000 1.681 192 H HN 0.781 nan 8.280 nan 0.000 0.521 193 A N 4.513 127.018 122.820 -0.525 0.000 2.409 193 A HA 0.312 4.629 4.320 -0.004 0.000 0.267 193 A C 0.804 178.178 177.584 -0.350 0.000 1.127 193 A CA -0.312 51.506 52.037 -0.364 0.000 0.795 193 A CB 0.379 19.241 19.000 -0.231 0.000 1.061 193 A HN 0.530 nan 8.150 nan 0.000 0.502 194 V N 2.452 122.247 119.914 -0.199 0.000 2.446 194 V HA 0.027 4.145 4.120 -0.004 0.000 0.244 194 V C 1.336 177.376 176.094 -0.091 0.000 1.039 194 V CA 1.930 64.168 62.300 -0.104 0.000 1.045 194 V CB -0.886 30.865 31.823 -0.119 0.000 0.681 194 V HN 1.088 nan 8.190 nan 0.000 0.459 195 S N -0.469 115.167 115.700 -0.106 0.000 2.843 195 S HA 0.205 4.673 4.470 -0.004 0.000 0.301 195 S C 0.253 174.848 174.600 -0.010 0.000 1.206 195 S CA 0.094 58.276 58.200 -0.030 0.000 0.875 195 S CB 1.147 64.369 63.200 0.037 0.000 1.248 195 S HN 0.312 nan 8.310 nan 0.000 0.555 196 D N 0.213 120.658 120.400 0.075 0.000 2.363 196 D HA -0.092 4.545 4.640 -0.004 0.000 0.220 196 D C 1.078 177.453 176.300 0.124 0.000 0.994 196 D CA 1.212 55.255 54.000 0.071 0.000 0.890 196 D CB -0.541 40.293 40.800 0.057 0.000 0.906 196 D HN 0.830 nan 8.370 nan 0.000 0.530 197 H N -0.957 118.090 119.070 -0.038 0.000 3.360 197 H HA 0.265 4.818 4.556 -0.004 0.000 0.262 197 H C -0.165 175.134 175.328 -0.049 0.000 1.149 197 H CA -0.316 55.712 56.048 -0.033 0.000 1.181 197 H CB 0.383 30.131 29.762 -0.024 0.000 1.564 197 H HN 0.328 nan 8.280 nan 0.000 0.565 198 E N 0.829 120.798 120.200 -0.386 0.000 2.429 198 E HA 0.763 5.110 4.350 -0.004 0.000 0.276 198 E C -1.466 174.962 176.600 -0.287 0.000 0.953 198 E CA -1.458 54.739 56.400 -0.339 0.000 0.787 198 E CB 2.591 32.041 29.700 -0.417 0.000 1.307 198 E HN 0.195 nan 8.360 nan 0.000 0.458 199 A N 0.789 123.404 122.820 -0.342 0.000 2.539 199 A HA 0.617 4.935 4.320 -0.004 0.000 0.296 199 A C -0.815 176.464 177.584 -0.508 0.000 1.073 199 A CA -0.768 50.997 52.037 -0.453 0.000 0.700 199 A CB 1.976 20.567 19.000 -0.681 0.000 1.296 199 A HN 0.486 nan 8.150 nan 0.000 0.405 200 T N 2.043 116.323 114.554 -0.458 0.000 2.771 200 T HA 0.498 4.846 4.350 -0.004 0.000 0.291 200 T C -0.236 174.134 174.700 -0.550 0.000 0.954 200 T CA 0.123 61.960 62.100 -0.439 0.000 1.045 200 T CB 0.086 68.785 68.868 -0.282 0.000 0.917 200 T HN 0.406 nan 8.240 nan 0.000 0.484 201 L N 3.810 124.676 121.223 -0.596 0.000 2.295 201 L HA 0.600 4.937 4.340 -0.004 0.000 0.285 201 L C 0.353 177.074 176.870 -0.250 0.000 1.035 201 L CA -0.722 53.832 54.840 -0.477 0.000 0.806 201 L CB 1.385 43.053 42.059 -0.650 0.000 1.214 201 L HN 0.473 nan 8.230 nan 0.000 0.426 202 R N 2.913 123.422 120.500 0.015 0.000 2.561 202 R HA 0.478 4.816 4.340 -0.004 0.000 0.297 202 R C -1.546 174.890 176.300 0.226 0.000 0.969 202 R CA -0.455 55.676 56.100 0.052 0.000 0.879 202 R CB 1.848 31.968 30.300 -0.299 0.000 1.178 202 R HN 0.683 nan 8.270 nan 0.000 0.445 203 c N 5.721 124.479 118.600 0.264 0.000 2.329 203 c HA 0.631 5.198 4.570 -0.004 0.000 0.329 203 c C -1.186 172.876 174.090 -0.047 0.000 1.275 203 c CA -0.553 55.834 56.329 0.097 0.000 1.726 203 c CB -0.113 42.275 42.510 -0.205 0.000 2.291 203 c HN 0.911 nan 8.230 nan 0.000 0.514 204 W N 3.914 125.169 121.300 -0.075 0.000 2.606 204 W HA 0.644 5.302 4.660 -0.004 0.000 0.332 204 W C -0.126 176.429 176.519 0.060 0.000 1.052 204 W CA -0.364 56.982 57.345 0.002 0.000 1.223 204 W CB 1.686 30.998 29.460 -0.246 0.000 1.383 204 W HN 0.927 nan 8.180 nan 0.000 0.524 205 A N 4.342 127.421 122.820 0.431 0.000 2.330 205 A HA 0.895 5.213 4.320 -0.004 0.000 0.313 205 A C -1.426 176.528 177.584 0.618 0.000 1.124 205 A CA -0.559 51.697 52.037 0.366 0.000 0.774 205 A CB 0.712 19.785 19.000 0.121 0.000 1.198 205 A HN 0.693 nan 8.150 nan 0.000 0.465 206 L N 1.075 122.607 121.223 0.515 0.000 2.350 206 L HA 0.601 4.938 4.340 -0.004 0.000 0.260 206 L C 0.953 178.003 176.870 0.300 0.000 1.015 206 L CA -0.772 54.302 54.840 0.389 0.000 0.821 206 L CB 2.074 44.292 42.059 0.266 0.000 1.370 206 L HN 0.920 nan 8.230 nan 0.000 0.416 207 S N 1.091 116.861 115.700 0.118 0.000 3.635 207 S HA -0.209 4.259 4.470 -0.004 0.000 0.328 207 S C -0.302 174.384 174.600 0.144 0.000 1.135 207 S CA 0.860 59.104 58.200 0.073 0.000 0.942 207 S CB -1.196 62.051 63.200 0.078 0.000 0.930 207 S HN 0.493 nan 8.310 nan 0.000 0.512 208 F N -0.402 119.623 119.950 0.125 0.000 2.440 208 F HA 0.842 5.366 4.527 -0.005 0.000 0.328 208 F C -0.569 175.440 175.800 0.347 0.000 1.070 208 F CA -1.374 56.676 58.000 0.084 0.000 1.011 208 F CB 0.663 39.535 39.000 -0.213 0.000 1.226 208 F HN 0.113 nan 8.300 nan 0.000 0.491 209 Y N 2.701 123.274 120.300 0.455 0.000 2.436 209 Y HA 0.466 5.013 4.550 -0.005 0.000 0.327 209 Y C -2.897 173.316 175.900 0.522 0.000 1.138 209 Y CA -2.306 56.080 58.100 0.477 0.000 1.042 209 Y CB 2.332 40.982 38.460 0.316 0.000 1.302 209 Y HN 0.533 nan 8.280 nan 0.000 0.439 210 P HA 0.233 nan 4.420 nan 0.000 0.289 210 P C -0.209 177.038 177.300 -0.088 0.000 1.299 210 P CA 0.324 62.999 63.100 -0.708 0.000 0.766 210 P CB 1.035 32.363 31.700 -0.620 0.000 1.226 211 A N -1.031 121.543 122.820 -0.410 0.000 2.066 211 A HA -0.073 4.244 4.320 -0.004 0.000 0.218 211 A C 1.131 178.713 177.584 -0.004 0.000 1.157 211 A CA 0.879 52.643 52.037 -0.455 0.000 0.670 211 A CB -1.057 17.248 19.000 -1.158 0.000 0.804 211 A HN 0.597 nan 8.150 nan 0.000 0.453 212 E N 0.062 120.203 120.200 -0.098 0.000 2.417 212 E HA 0.402 4.750 4.350 -0.004 0.000 0.261 212 E C -0.601 175.967 176.600 -0.054 0.000 1.000 212 E CA 0.410 56.752 56.400 -0.096 0.000 0.919 212 E CB -0.002 29.601 29.700 -0.163 0.000 0.955 212 E HN 0.401 nan 8.360 nan 0.000 0.455 213 I N 3.142 123.676 120.570 -0.060 0.000 2.842 213 I HA 0.301 4.469 4.170 -0.004 0.000 0.297 213 I C -1.355 174.702 176.117 -0.099 0.000 1.380 213 I CA -0.344 60.890 61.300 -0.110 0.000 1.018 213 I CB 2.254 40.055 38.000 -0.331 0.000 1.311 213 I HN 0.477 nan 8.210 nan 0.000 0.439 214 T N 7.005 121.502 114.554 -0.095 0.000 2.792 214 T HA 0.626 4.974 4.350 -0.004 0.000 0.280 214 T C -1.103 173.551 174.700 -0.076 0.000 0.990 214 T CA -0.328 61.729 62.100 -0.072 0.000 0.960 214 T CB 1.371 70.206 68.868 -0.055 0.000 0.939 214 T HN 0.355 nan 8.240 nan 0.000 0.439 215 L N 4.396 125.578 121.223 -0.068 0.000 2.446 215 L HA 0.693 5.031 4.340 -0.004 0.000 0.268 215 L C -0.254 176.584 176.870 -0.054 0.000 0.975 215 L CA -0.005 54.787 54.840 -0.080 0.000 0.848 215 L CB 1.468 43.475 42.059 -0.085 0.000 1.225 215 L HN 0.856 nan 8.230 nan 0.000 0.410 216 T N -0.268 114.254 114.554 -0.053 0.000 2.883 216 T HA 0.646 4.993 4.350 -0.004 0.000 0.296 216 T C -1.026 173.672 174.700 -0.003 0.000 1.117 216 T CA -0.652 61.457 62.100 0.014 0.000 1.006 216 T CB 1.084 69.967 68.868 0.025 0.000 1.191 216 T HN 0.462 nan 8.240 nan 0.000 0.508 217 W N 0.580 121.962 121.300 0.136 0.000 2.627 217 W HA 0.643 5.301 4.660 -0.004 0.000 0.339 217 W C 0.124 176.746 176.519 0.172 0.000 1.058 217 W CA -0.534 56.933 57.345 0.204 0.000 1.223 217 W CB 1.889 31.464 29.460 0.193 0.000 1.389 217 W HN 0.681 nan 8.180 nan 0.000 0.541 218 Q N 1.830 121.932 119.800 0.502 0.000 2.413 218 Q HA 0.535 4.873 4.340 -0.004 0.000 0.276 218 Q C -0.940 175.172 176.000 0.187 0.000 1.099 218 Q CA -1.370 54.582 55.803 0.249 0.000 0.814 218 Q CB 3.078 31.884 28.738 0.113 0.000 1.379 218 Q HN 0.363 nan 8.270 nan 0.000 0.436 219 R N 1.314 121.789 120.500 -0.041 0.000 2.409 219 R HA 0.187 4.525 4.340 -0.004 0.000 0.313 219 R C -1.111 175.094 176.300 -0.160 0.000 0.953 219 R CA -0.131 55.771 56.100 -0.329 0.000 0.849 219 R CB 0.620 30.604 30.300 -0.527 0.000 1.171 219 R HN 0.660 nan 8.270 nan 0.000 0.458 220 D N 3.335 123.667 120.400 -0.113 0.000 2.911 220 D HA -0.176 4.461 4.640 -0.004 0.000 0.227 220 D C 0.727 177.022 176.300 -0.009 0.000 1.164 220 D CA 2.002 55.976 54.000 -0.043 0.000 0.782 220 D CB -1.049 39.716 40.800 -0.057 0.000 1.094 220 D HN 1.058 nan 8.370 nan 0.000 0.425 221 G N -1.410 107.403 108.800 0.021 0.000 2.162 221 G HA2 -0.327 3.630 3.960 -0.004 0.000 0.260 221 G HA3 -0.327 3.630 3.960 -0.004 0.000 0.260 221 G C 0.073 174.961 174.900 -0.020 0.000 0.976 221 G CA 0.621 45.733 45.100 0.021 0.000 0.655 221 G HN 0.411 nan 8.290 nan 0.000 0.533 222 E N 0.522 120.710 120.200 -0.021 0.000 2.222 222 E HA 0.401 4.748 4.350 -0.004 0.000 0.267 222 E C -0.246 176.347 176.600 -0.011 0.000 0.963 222 E CA -0.954 55.431 56.400 -0.024 0.000 0.837 222 E CB 0.888 30.573 29.700 -0.025 0.000 1.183 222 E HN 0.156 nan 8.360 nan 0.000 0.403 223 D N 1.167 121.561 120.400 -0.010 0.000 2.571 223 D HA -0.100 4.537 4.640 -0.004 0.000 0.231 223 D C -0.062 176.261 176.300 0.038 0.000 1.133 223 D CA 0.742 54.747 54.000 0.009 0.000 0.862 223 D CB 0.553 41.353 40.800 0.000 0.000 1.179 223 D HN 0.137 nan 8.370 nan 0.000 0.474 224 Q N 2.345 122.192 119.800 0.078 0.000 2.089 224 Q HA 0.078 4.416 4.340 -0.004 0.000 0.248 224 Q C 1.121 177.179 176.000 0.097 0.000 0.828 224 Q CA -0.085 55.782 55.803 0.107 0.000 1.102 224 Q CB 0.621 29.476 28.738 0.195 0.000 1.221 224 Q HN 0.476 nan 8.270 nan 0.000 0.455 225 T N 0.896 115.489 114.554 0.065 0.000 2.720 225 T HA -0.184 4.163 4.350 -0.004 0.000 0.268 225 T C 1.645 176.369 174.700 0.040 0.000 1.037 225 T CA 1.470 63.600 62.100 0.051 0.000 1.144 225 T CB 0.164 69.048 68.868 0.026 0.000 0.864 225 T HN 0.359 nan 8.240 nan 0.000 0.444 226 Q N 0.332 120.151 119.800 0.031 0.000 2.369 226 Q HA -0.028 4.309 4.340 -0.004 0.000 0.206 226 Q C 0.962 176.975 176.000 0.023 0.000 0.963 226 Q CA 0.719 56.534 55.803 0.021 0.000 0.894 226 Q CB 0.226 28.973 28.738 0.015 0.000 0.965 226 Q HN 0.488 nan 8.270 nan 0.000 0.475 227 D N 0.093 120.515 120.400 0.036 0.000 2.424 227 D HA 0.076 4.713 4.640 -0.004 0.000 0.220 227 D C -0.399 175.915 176.300 0.023 0.000 1.150 227 D CA 0.276 54.292 54.000 0.026 0.000 0.831 227 D CB 0.834 41.656 40.800 0.036 0.000 0.981 227 D HN -0.015 nan 8.370 nan 0.000 0.500 228 T N 0.755 115.340 114.554 0.051 0.000 2.797 228 T HA 0.204 4.552 4.350 -0.004 0.000 0.279 228 T C -0.128 174.608 174.700 0.060 0.000 0.991 228 T CA -0.600 61.548 62.100 0.081 0.000 0.979 228 T CB 2.636 71.606 68.868 0.171 0.000 0.943 228 T HN -0.040 nan 8.240 nan 0.000 0.444 229 E N 2.979 123.224 120.200 0.075 0.000 2.167 229 E HA 0.426 4.774 4.350 -0.004 0.000 0.284 229 E C -1.248 175.363 176.600 0.017 0.000 1.016 229 E CA -0.712 55.721 56.400 0.056 0.000 0.817 229 E CB 0.514 30.288 29.700 0.123 0.000 1.080 229 E HN 0.317 nan 8.360 nan 0.000 0.397 230 L N 6.686 127.846 121.223 -0.106 0.000 2.349 230 L HA 0.344 4.682 4.340 -0.004 0.000 0.278 230 L C -0.855 175.790 176.870 -0.374 0.000 0.996 230 L CA -0.850 53.868 54.840 -0.205 0.000 0.825 230 L CB 1.527 43.532 42.059 -0.090 0.000 1.243 230 L HN 0.442 nan 8.230 nan 0.000 0.412 231 V N 1.645 121.153 119.914 -0.677 0.000 2.904 231 V HA 0.521 4.639 4.120 -0.004 0.000 0.305 231 V C 0.283 176.170 176.094 -0.345 0.000 1.067 231 V CA -0.793 61.145 62.300 -0.603 0.000 1.044 231 V CB 1.288 32.548 31.823 -0.938 0.000 1.050 231 V HN 0.932 nan 8.190 nan 0.000 0.475 232 E N 1.455 121.519 120.200 -0.227 0.000 2.413 232 E HA 0.110 4.458 4.350 -0.004 0.000 0.263 232 E C -0.096 176.456 176.600 -0.080 0.000 1.015 232 E CA -0.330 55.995 56.400 -0.126 0.000 0.916 232 E CB 0.589 30.235 29.700 -0.090 0.000 0.947 232 E HN 0.881 nan 8.360 nan 0.000 0.440 233 T N 5.102 119.649 114.554 -0.013 0.000 2.934 233 T HA 0.064 4.412 4.350 -0.004 0.000 0.306 233 T C 0.019 174.791 174.700 0.119 0.000 1.042 233 T CA 0.220 62.377 62.100 0.094 0.000 1.145 233 T CB 0.111 69.049 68.868 0.118 0.000 0.982 233 T HN 0.468 nan 8.240 nan 0.000 0.544 234 R N 3.103 123.714 120.500 0.185 0.000 2.744 234 R HA 0.568 4.906 4.340 -0.004 0.000 0.279 234 R C -3.284 173.137 176.300 0.201 0.000 0.977 234 R CA -2.484 53.718 56.100 0.170 0.000 0.906 234 R CB 1.462 31.819 30.300 0.096 0.000 1.197 234 R HN 0.272 nan 8.270 nan 0.000 0.463 235 P HA 0.085 nan 4.420 nan 0.000 0.276 235 P C 0.015 177.210 177.300 -0.174 0.000 1.230 235 P CA -0.143 62.836 63.100 -0.201 0.000 0.776 235 P CB 1.628 33.260 31.700 -0.114 0.000 0.888 236 A N 3.179 125.833 122.820 -0.277 0.000 2.067 236 A HA 0.259 4.577 4.320 -0.004 0.000 0.217 236 A C 1.683 179.190 177.584 -0.129 0.000 1.156 236 A CA 1.434 53.380 52.037 -0.152 0.000 0.683 236 A CB -1.234 17.674 19.000 -0.153 0.000 0.808 236 A HN 0.699 nan 8.150 nan 0.000 0.455 237 G N -0.163 108.532 108.800 -0.174 0.000 2.195 237 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.224 237 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.224 237 G C 0.377 175.207 174.900 -0.115 0.000 0.990 237 G CA 0.831 45.859 45.100 -0.120 0.000 0.639 237 G HN 0.815 nan 8.290 nan 0.000 0.514 238 D N -0.168 120.149 120.400 -0.138 0.000 2.395 238 D HA 0.432 5.069 4.640 -0.004 0.000 0.213 238 D C 1.663 177.886 176.300 -0.129 0.000 1.110 238 D CA 0.594 54.528 54.000 -0.110 0.000 0.835 238 D CB -0.251 40.498 40.800 -0.087 0.000 0.965 238 D HN 1.576 nan 8.370 nan 0.000 0.505 239 G N 0.057 108.743 108.800 -0.191 0.000 2.176 239 G HA2 -0.224 3.733 3.960 -0.004 0.000 0.232 239 G HA3 -0.224 3.733 3.960 -0.004 0.000 0.232 239 G C 0.432 175.210 174.900 -0.205 0.000 0.986 239 G CA 0.365 45.361 45.100 -0.173 0.000 0.643 239 G HN 0.806 nan 8.290 nan 0.000 0.522 240 T N -1.745 112.628 114.554 -0.301 0.000 2.938 240 T HA 0.834 5.181 4.350 -0.004 0.000 0.285 240 T C -0.249 174.015 174.700 -0.727 0.000 1.028 240 T CA -0.892 61.051 62.100 -0.262 0.000 1.005 240 T CB 2.268 71.072 68.868 -0.108 0.000 1.157 240 T HN 0.395 nan 8.240 nan 0.000 0.550 241 F N -0.166 119.530 119.950 -0.424 0.000 2.598 241 F HA 0.625 5.149 4.527 -0.004 0.000 0.327 241 F C 0.391 175.664 175.800 -0.879 0.000 1.057 241 F CA -0.923 56.677 58.000 -0.666 0.000 0.957 241 F CB 2.406 40.965 39.000 -0.735 0.000 1.278 241 F HN 0.580 nan 8.300 nan 0.000 0.484 242 Q N 1.022 120.716 119.800 -0.178 0.000 2.451 242 Q HA 0.652 4.989 4.340 -0.004 0.000 0.281 242 Q C -1.458 174.781 176.000 0.398 0.000 1.099 242 Q CA -1.326 54.594 55.803 0.196 0.000 0.806 242 Q CB 3.698 32.608 28.738 0.286 0.000 1.419 242 Q HN 0.515 nan 8.270 nan 0.000 0.427 243 K N 1.357 122.063 120.400 0.510 0.000 2.562 243 K HA 0.471 4.789 4.320 -0.004 0.000 0.267 243 K C -1.975 174.721 176.600 0.160 0.000 0.938 243 K CA -0.618 55.812 56.287 0.238 0.000 0.840 243 K CB 1.831 34.473 32.500 0.235 0.000 1.390 243 K HN 0.734 nan 8.250 nan 0.000 0.428 244 W N 1.296 122.492 121.300 -0.175 0.000 2.962 244 W HA 0.839 5.497 4.660 -0.004 0.000 0.341 244 W C -1.782 174.605 176.519 -0.220 0.000 1.155 244 W CA -1.110 55.998 57.345 -0.396 0.000 1.165 244 W CB 1.288 30.097 29.460 -1.084 0.000 1.435 244 W HN 0.667 nan 8.180 nan 0.000 0.546 245 A N 1.275 124.271 122.820 0.292 0.000 2.414 245 A HA 0.911 5.229 4.320 -0.004 0.000 0.306 245 A C -1.374 176.587 177.584 0.628 0.000 1.054 245 A CA -0.569 51.696 52.037 0.380 0.000 0.724 245 A CB 1.432 20.594 19.000 0.268 0.000 1.267 245 A HN 1.309 nan 8.150 nan 0.000 0.418 246 A N 0.803 123.913 122.820 0.485 0.000 2.454 246 A HA 0.859 5.176 4.320 -0.004 0.000 0.302 246 A C -0.486 177.008 177.584 -0.151 0.000 1.079 246 A CA -0.124 52.006 52.037 0.155 0.000 0.731 246 A CB 1.451 20.463 19.000 0.020 0.000 1.299 246 A HN 2.232 nan 8.150 nan 0.000 0.413 247 V N -1.044 118.528 119.914 -0.569 0.000 2.962 247 V HA 0.840 4.957 4.120 -0.004 0.000 0.313 247 V C -0.569 175.189 176.094 -0.560 0.000 1.099 247 V CA -0.879 61.082 62.300 -0.566 0.000 0.971 247 V CB 1.472 32.811 31.823 -0.806 0.000 1.028 247 V HN 0.715 nan 8.190 nan 0.000 0.430 248 V N 3.122 122.792 119.914 -0.406 0.000 2.364 248 V HA 0.461 4.578 4.120 -0.004 0.000 0.272 248 V C 0.025 175.864 176.094 -0.425 0.000 1.036 248 V CA -0.309 61.762 62.300 -0.381 0.000 0.880 248 V CB 1.241 32.917 31.823 -0.244 0.000 0.991 248 V HN 0.734 nan 8.190 nan 0.000 0.460 249 V N 8.297 127.907 119.914 -0.507 0.000 2.398 249 V HA 0.402 4.519 4.120 -0.004 0.000 0.286 249 V C -2.181 173.767 176.094 -0.242 0.000 1.026 249 V CA -1.894 60.117 62.300 -0.482 0.000 0.868 249 V CB 1.920 33.355 31.823 -0.645 0.000 0.982 249 V HN 0.716 nan 8.190 nan 0.000 0.443 250 P HA 0.195 nan 4.420 nan 0.000 0.274 250 P C -0.363 176.926 177.300 -0.018 0.000 1.246 250 P CA -0.378 62.686 63.100 -0.059 0.000 0.795 250 P CB 0.329 32.039 31.700 0.016 0.000 1.006 251 S N 0.548 116.250 115.700 0.003 0.000 2.596 251 S HA 0.287 4.755 4.470 -0.004 0.000 0.298 251 S C 1.435 176.067 174.600 0.052 0.000 1.255 251 S CA 0.549 58.769 58.200 0.033 0.000 1.083 251 S CB -1.160 62.074 63.200 0.056 0.000 0.837 251 S HN 0.988 nan 8.310 nan 0.000 0.499 252 G N 2.745 111.583 108.800 0.063 0.000 2.159 252 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.256 252 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.256 252 G C 0.301 175.260 174.900 0.098 0.000 0.977 252 G CA 0.334 45.480 45.100 0.077 0.000 0.652 252 G HN 0.711 nan 8.290 nan 0.000 0.531 253 Q N -0.799 119.070 119.800 0.116 0.000 2.198 253 Q HA 0.279 4.617 4.340 -0.004 0.000 0.209 253 Q C 1.710 177.868 176.000 0.263 0.000 0.848 253 Q CA 0.149 56.056 55.803 0.174 0.000 0.974 253 Q CB 0.331 29.194 28.738 0.209 0.000 1.115 253 Q HN 0.543 nan 8.270 nan 0.000 0.494 254 E N 1.656 121.981 120.200 0.209 0.000 2.118 254 E HA -0.263 4.085 4.350 -0.004 0.000 0.195 254 E C 1.895 178.704 176.600 0.350 0.000 0.992 254 E CA 1.506 58.057 56.400 0.252 0.000 0.804 254 E CB -0.015 29.828 29.700 0.239 0.000 0.741 254 E HN 0.441 nan 8.360 nan 0.000 0.458 255 Q N 0.637 120.601 119.800 0.274 0.000 2.291 255 Q HA -0.134 4.203 4.340 -0.004 0.000 0.206 255 Q C 1.641 177.761 176.000 0.201 0.000 0.976 255 Q CA 1.030 56.970 55.803 0.229 0.000 0.875 255 Q CB -0.115 28.717 28.738 0.157 0.000 0.927 255 Q HN 0.194 nan 8.270 nan 0.000 0.450 256 R N -0.576 120.035 120.500 0.185 0.000 2.189 256 R HA 0.008 4.345 4.340 -0.004 0.000 0.218 256 R C -0.122 176.180 176.300 0.003 0.000 1.074 256 R CA 0.533 56.656 56.100 0.039 0.000 0.991 256 R CB 0.048 30.280 30.300 -0.113 0.000 0.883 256 R HN 0.256 nan 8.270 nan 0.000 0.457 257 Y N 0.456 120.871 120.300 0.193 0.000 2.342 257 Y HA 0.202 4.749 4.550 -0.004 0.000 0.334 257 Y C 0.512 176.683 175.900 0.451 0.000 1.067 257 Y CA -0.627 57.657 58.100 0.305 0.000 1.128 257 Y CB 1.798 40.377 38.460 0.197 0.000 1.200 257 Y HN -0.116 nan 8.280 nan 0.000 0.464 258 T N -0.745 114.174 114.554 0.608 0.000 2.876 258 T HA 0.449 4.797 4.350 -0.004 0.000 0.289 258 T C -0.984 173.768 174.700 0.087 0.000 1.014 258 T CA -0.869 61.417 62.100 0.311 0.000 0.986 258 T CB 1.099 70.059 68.868 0.154 0.000 1.021 258 T HN 0.770 nan 8.240 nan 0.000 0.458 259 c N 4.295 122.599 118.600 -0.493 0.000 2.319 259 c HA 0.586 5.153 4.570 -0.004 0.000 0.335 259 c C -0.365 173.357 174.090 -0.614 0.000 1.274 259 c CA -0.349 55.460 56.329 -0.866 0.000 1.806 259 c CB -0.873 40.919 42.510 -1.197 0.000 2.329 259 c HN 0.991 nan 8.230 nan 0.000 0.524 260 H N 4.269 123.164 119.070 -0.293 0.000 2.505 260 H HA 0.575 5.128 4.556 -0.004 0.000 0.338 260 H C -0.867 174.371 175.328 -0.150 0.000 1.057 260 H CA -0.289 55.664 56.048 -0.158 0.000 1.202 260 H CB 1.910 31.613 29.762 -0.098 0.000 1.466 260 H HN 0.537 nan 8.280 nan 0.000 0.499 261 V N 3.838 123.726 119.914 -0.043 0.000 2.531 261 V HA 0.259 4.377 4.120 -0.004 0.000 0.301 261 V C -0.352 175.724 176.094 -0.030 0.000 1.034 261 V CA -0.823 61.439 62.300 -0.065 0.000 0.865 261 V CB 2.172 33.939 31.823 -0.094 0.000 0.995 261 V HN 0.722 nan 8.190 nan 0.000 0.424 262 Q N 3.626 123.406 119.800 -0.034 0.000 2.340 262 Q HA 0.621 4.958 4.340 -0.004 0.000 0.268 262 Q C -1.279 174.721 176.000 -0.001 0.000 1.031 262 Q CA -0.633 55.160 55.803 -0.016 0.000 0.804 262 Q CB 2.811 31.532 28.738 -0.029 0.000 1.286 262 Q HN 0.848 nan 8.270 nan 0.000 0.448 263 H N 1.271 120.285 119.070 -0.095 0.000 3.079 263 H HA 0.062 4.616 4.556 -0.004 0.000 0.356 263 H C -0.205 175.094 175.328 -0.049 0.000 1.221 263 H CA -0.231 55.755 56.048 -0.104 0.000 1.185 263 H CB 2.063 31.736 29.762 -0.147 0.000 1.882 263 H HN 0.871 nan 8.280 nan 0.000 0.543 264 E N 2.279 122.177 120.200 -0.504 0.000 2.219 264 E HA -0.114 4.233 4.350 -0.004 0.000 0.198 264 E C 1.476 178.084 176.600 0.013 0.000 0.998 264 E CA 1.307 57.572 56.400 -0.225 0.000 0.818 264 E CB -0.135 29.397 29.700 -0.279 0.000 0.741 264 E HN 0.781 nan 8.360 nan 0.000 0.477 265 G N 0.285 109.247 108.800 0.270 0.000 2.598 265 G HA2 -0.034 3.924 3.960 -0.004 0.000 0.215 265 G HA3 -0.034 3.924 3.960 -0.004 0.000 0.215 265 G C 0.600 175.603 174.900 0.172 0.000 1.131 265 G CA -0.029 45.240 45.100 0.282 0.000 0.785 265 G HN 0.058 nan 8.290 nan 0.000 0.539 266 L N 1.442 122.752 121.223 0.145 0.000 2.277 266 L HA 0.291 4.628 4.340 -0.004 0.000 0.284 266 L C -1.142 175.756 176.870 0.046 0.000 1.028 266 L CA -1.898 52.991 54.840 0.081 0.000 0.835 266 L CB 2.187 44.287 42.059 0.069 0.000 1.215 266 L HN -0.091 nan 8.230 nan 0.000 0.425 267 P HA -0.152 nan 4.420 nan 0.000 0.216 267 P C -0.290 177.021 177.300 0.017 0.000 1.150 267 P CA 1.329 64.444 63.100 0.025 0.000 0.837 267 P CB 0.086 31.800 31.700 0.025 0.000 0.786 268 K N -0.784 119.627 120.400 0.017 0.000 2.422 268 K HA 0.548 4.865 4.320 -0.004 0.000 0.251 268 K C -2.987 173.622 176.600 0.014 0.000 0.933 268 K CA -2.668 53.627 56.287 0.013 0.000 0.798 268 K CB 1.413 33.920 32.500 0.012 0.000 1.238 268 K HN -0.254 nan 8.250 nan 0.000 0.428 269 P HA -0.050 nan 4.420 nan 0.000 0.266 269 P C -0.569 176.733 177.300 0.003 0.000 1.193 269 P CA 0.063 63.171 63.100 0.014 0.000 0.770 269 P CB 0.458 32.177 31.700 0.031 0.000 0.836 270 L N 2.082 123.293 121.223 -0.019 0.000 2.357 270 L HA 0.390 4.727 4.340 -0.004 0.000 0.273 270 L C 0.695 177.490 176.870 -0.125 0.000 1.080 270 L CA -0.067 54.741 54.840 -0.054 0.000 0.803 270 L CB 0.971 42.994 42.059 -0.060 0.000 1.174 270 L HN 0.310 nan 8.230 nan 0.000 0.443 271 T N 3.934 118.391 114.554 -0.161 0.000 2.847 271 T HA 0.588 4.936 4.350 -0.004 0.000 0.291 271 T C -0.415 174.155 174.700 -0.217 0.000 0.998 271 T CA -0.459 61.444 62.100 -0.327 0.000 0.967 271 T CB 0.967 69.689 68.868 -0.243 0.000 0.954 271 T HN 0.252 nan 8.240 nan 0.000 0.441 272 L N 2.717 123.790 121.223 -0.249 0.000 2.334 272 L HA 0.766 5.103 4.340 -0.004 0.000 0.273 272 L C 0.127 176.981 176.870 -0.026 0.000 1.013 272 L CA -1.115 53.659 54.840 -0.110 0.000 0.816 272 L CB 1.953 43.955 42.059 -0.094 0.000 1.278 272 L HN 0.374 nan 8.230 nan 0.000 0.431 273 R N 1.501 122.048 120.500 0.078 0.000 2.564 273 R HA 0.216 4.553 4.340 -0.004 0.000 0.284 273 R C -1.530 174.919 176.300 0.249 0.000 1.031 273 R CA -0.626 55.594 56.100 0.200 0.000 0.904 273 R CB 1.989 32.374 30.300 0.141 0.000 1.199 273 R HN 0.731 nan 8.270 nan 0.000 0.443 274 W N 6.813 128.236 121.300 0.206 0.000 2.529 274 W HA 0.098 4.756 4.660 -0.004 0.000 0.319 274 W C -0.822 175.764 176.519 0.113 0.000 1.362 274 W CA 0.677 58.122 57.345 0.168 0.000 1.348 274 W CB 0.389 29.974 29.460 0.208 0.000 1.403 274 W HN 0.771 nan 8.180 nan 0.000 0.519 275 E N 0.000 120.039 120.200 -0.269 0.000 2.725 275 E HA 0.000 4.347 4.350 -0.004 0.000 0.291 275 E CA 0.000 56.303 56.400 -0.162 0.000 0.976 275 E CB 0.000 29.680 29.700 -0.033 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440