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 1ktd_1_B DATA FIRST_RESID 1 DATA SEQUENCE AADLIAYLKQ ASAKGGGGSL VGGGSGGGGS RPWFLEYCKS EcHFYNGTQR DATA SEQUENCE VRLLVRYFYN LEENLRFDSD VGEFRAVTEL GRPDAENWNS QPEFLEQKRA DATA SEQUENCE EVDTVcRHNY EIFDNFLVPR RVEPTVTVYP TKTQPLEHHN LLVcSVSDFY DATA SEQUENCE PGNIEVRWFR NGKEEKTGIV STGLVRNGDW TFQTLVMLET VPQSGEVYTc DATA SEQUENCE QVEHPSLTDP VTVEW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.532 177.584 -0.087 0.000 1.274 1 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 1 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 2 A N 0.606 123.374 122.820 -0.088 0.000 3.154 2 A HA 0.490 4.810 4.320 -0.000 0.000 0.310 2 A C -0.025 177.522 177.584 -0.062 0.000 1.093 2 A CA -0.151 51.824 52.037 -0.103 0.000 1.006 2 A CB -0.271 18.661 19.000 -0.113 0.000 1.084 2 A HN 0.344 nan 8.150 nan 0.000 0.549 3 D N -0.017 120.347 120.400 -0.059 0.000 2.346 3 D HA 0.076 4.716 4.640 -0.000 0.000 0.236 3 D C -0.289 176.007 176.300 -0.008 0.000 1.259 3 D CA 0.531 54.511 54.000 -0.034 0.000 0.898 3 D CB 0.700 41.457 40.800 -0.071 0.000 1.178 3 D HN 0.369 nan 8.370 nan 0.000 0.457 4 L N 2.270 123.529 121.223 0.059 0.000 2.276 4 L HA 0.297 4.637 4.340 -0.000 0.000 0.286 4 L C 0.049 177.020 176.870 0.168 0.000 1.061 4 L CA -0.544 54.353 54.840 0.094 0.000 0.807 4 L CB 0.751 42.865 42.059 0.091 0.000 1.177 4 L HN 0.309 nan 8.230 nan 0.000 0.429 5 I N 4.361 125.005 120.570 0.123 0.000 2.752 5 I HA 0.111 4.281 4.170 -0.000 0.000 0.287 5 I C 0.653 176.899 176.117 0.216 0.000 1.188 5 I CA 0.196 61.582 61.300 0.144 0.000 1.427 5 I CB 0.888 38.992 38.000 0.174 0.000 1.365 5 I HN 0.662 nan 8.210 nan 0.000 0.585 6 A N 6.654 129.618 122.820 0.241 0.000 2.306 6 A HA 0.687 5.007 4.320 -0.000 0.000 0.330 6 A C -0.933 176.757 177.584 0.176 0.000 1.146 6 A CA -0.403 51.706 52.037 0.120 0.000 0.827 6 A CB 0.797 19.779 19.000 -0.030 0.000 1.178 6 A HN 0.659 nan 8.150 nan 0.000 0.490 7 Y N -0.260 120.085 120.300 0.075 0.000 2.524 7 Y HA 0.734 5.284 4.550 -0.000 0.000 0.344 7 Y C -0.999 174.935 175.900 0.056 0.000 1.012 7 Y CA -1.659 56.489 58.100 0.081 0.000 1.068 7 Y CB 0.712 39.219 38.460 0.078 0.000 1.249 7 Y HN 0.420 nan 8.280 nan 0.000 0.468 8 L N 3.806 125.125 121.223 0.160 0.000 2.367 8 L HA 0.293 4.633 4.340 -0.000 0.000 0.275 8 L C 0.008 176.984 176.870 0.176 0.000 1.129 8 L CA -0.037 54.840 54.840 0.062 0.000 0.839 8 L CB 0.489 42.595 42.059 0.079 0.000 1.133 8 L HN 0.602 nan 8.230 nan 0.000 0.453 9 K N 2.399 122.832 120.400 0.055 0.000 2.322 9 K HA 0.195 4.515 4.320 -0.000 0.000 0.283 9 K C -0.215 176.495 176.600 0.184 0.000 1.042 9 K CA -0.632 55.761 56.287 0.178 0.000 0.958 9 K CB 0.690 33.238 32.500 0.080 0.000 0.984 9 K HN 0.352 nan 8.250 nan 0.000 0.473 10 Q N 2.029 121.947 119.800 0.196 0.000 2.314 10 Q HA 0.267 4.607 4.340 -0.000 0.000 0.258 10 Q C -1.121 174.888 176.000 0.016 0.000 0.954 10 Q CA 0.026 55.919 55.803 0.150 0.000 0.890 10 Q CB 1.209 30.044 28.738 0.162 0.000 1.210 10 Q HN 0.663 nan 8.270 nan 0.000 0.410 11 A N 3.054 125.790 122.820 -0.140 0.000 2.312 11 A HA 0.626 4.946 4.320 -0.000 0.000 0.328 11 A C -0.531 176.868 177.584 -0.309 0.000 1.158 11 A CA -0.605 51.079 52.037 -0.588 0.000 0.821 11 A CB 1.073 19.129 19.000 -1.574 0.000 1.170 11 A HN 0.732 nan 8.150 nan 0.000 0.490 12 S N 1.103 116.659 115.700 -0.241 0.000 2.474 12 S HA 0.479 4.949 4.470 -0.000 0.000 0.276 12 S C 0.574 175.322 174.600 0.247 0.000 1.227 12 S CA -0.068 58.141 58.200 0.016 0.000 1.050 12 S CB 0.681 63.861 63.200 -0.033 0.000 0.939 12 S HN 1.096 nan 8.310 nan 0.000 0.490 13 A N 3.873 126.843 122.820 0.250 0.000 2.322 13 A HA 0.492 4.812 4.320 -0.000 0.000 0.269 13 A C 0.230 177.823 177.584 0.015 0.000 1.094 13 A CA -0.464 51.647 52.037 0.123 0.000 0.807 13 A CB 0.430 19.427 19.000 -0.005 0.000 1.047 13 A HN 0.729 nan 8.150 nan 0.000 0.487 14 K N 0.664 121.023 120.400 -0.069 0.000 2.207 14 K HA 0.577 4.896 4.320 -0.000 0.000 0.255 14 K C 0.285 176.830 176.600 -0.093 0.000 0.941 14 K CA -0.087 56.160 56.287 -0.066 0.000 0.825 14 K CB 1.584 34.043 32.500 -0.068 0.000 1.119 14 K HN 0.859 nan 8.250 nan 0.000 0.430 15 G N 0.384 109.141 108.800 -0.072 0.000 3.211 15 G HA2 0.537 4.497 3.960 -0.000 0.000 0.167 15 G HA3 0.537 4.497 3.960 -0.000 0.000 0.167 15 G C 0.488 175.349 174.900 -0.065 0.000 1.212 15 G CA -0.049 45.004 45.100 -0.078 0.000 0.928 15 G HN 0.843 nan 8.290 nan 0.000 0.607 16 G N -1.276 107.488 108.800 -0.060 0.000 2.708 16 G HA2 0.102 4.062 3.960 -0.000 0.000 0.229 16 G HA3 0.102 4.062 3.960 -0.000 0.000 0.229 16 G C 0.866 175.735 174.900 -0.051 0.000 1.236 16 G CA 0.855 45.925 45.100 -0.050 0.000 0.749 16 G HN 1.896 nan 8.290 nan 0.000 0.515 17 G N -0.320 108.445 108.800 -0.058 0.000 2.400 17 G HA2 0.803 4.763 3.960 -0.000 0.000 0.333 17 G HA3 0.803 4.763 3.960 -0.000 0.000 0.333 17 G C 0.520 175.380 174.900 -0.068 0.000 1.143 17 G CA 0.912 45.978 45.100 -0.057 0.000 0.914 17 G HN 2.109 nan 8.290 nan 0.000 0.480 18 G N -1.007 107.757 108.800 -0.061 0.000 2.690 18 G HA2 0.409 4.369 3.960 -0.000 0.000 0.686 18 G HA3 0.409 4.369 3.960 -0.000 0.000 0.686 18 G C -0.278 174.582 174.900 -0.067 0.000 1.277 18 G CA 0.282 45.342 45.100 -0.067 0.000 0.799 18 G HN 2.034 nan 8.290 nan 0.000 0.613 19 S N -0.235 115.428 115.700 -0.063 0.000 2.602 19 S HA 0.518 4.988 4.470 -0.000 0.000 0.301 19 S C -0.668 173.903 174.600 -0.048 0.000 1.091 19 S CA -0.496 57.669 58.200 -0.059 0.000 0.895 19 S CB 0.520 63.691 63.200 -0.047 0.000 1.090 19 S HN 1.130 nan 8.310 nan 0.000 0.449 20 L N 4.085 125.281 121.223 -0.046 0.000 2.334 20 L HA 0.725 5.065 4.340 -0.000 0.000 0.275 20 L C -0.073 176.787 176.870 -0.016 0.000 1.036 20 L CA -0.952 53.870 54.840 -0.031 0.000 0.807 20 L CB 1.788 43.828 42.059 -0.031 0.000 1.231 20 L HN 0.475 nan 8.230 nan 0.000 0.438 21 V N 0.215 120.124 119.914 -0.009 0.000 3.096 21 V HA 0.483 4.603 4.120 -0.000 0.000 0.319 21 V C 0.885 176.983 176.094 0.006 0.000 1.082 21 V CA -0.233 62.066 62.300 -0.002 0.000 1.022 21 V CB 1.411 33.231 31.823 -0.004 0.000 1.103 21 V HN 0.995 nan 8.190 nan 0.000 0.455 22 G N 1.763 110.569 108.800 0.010 0.000 2.421 22 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.300 22 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.300 22 G C 0.632 175.544 174.900 0.020 0.000 0.974 22 G CA 0.139 45.247 45.100 0.014 0.000 1.062 22 G HN 1.605 nan 8.290 nan 0.000 0.514 23 G N 0.294 109.110 108.800 0.027 0.000 2.576 23 G HA2 0.518 4.478 3.960 -0.000 0.000 0.291 23 G HA3 0.518 4.478 3.960 -0.000 0.000 0.291 23 G C 1.066 175.986 174.900 0.034 0.000 0.782 23 G CA 0.400 45.523 45.100 0.039 0.000 1.886 23 G HN 1.416 nan 8.290 nan 0.000 0.493 24 G N 1.899 110.718 108.800 0.030 0.000 2.577 24 G HA2 0.306 4.266 3.960 -0.000 0.000 0.290 24 G HA3 0.306 4.266 3.960 -0.000 0.000 0.290 24 G C 0.362 175.278 174.900 0.028 0.000 0.703 24 G CA -0.039 45.078 45.100 0.027 0.000 2.032 24 G HN 0.540 nan 8.290 nan 0.000 0.508 25 S N 0.687 116.398 115.700 0.019 0.000 2.473 25 S HA 0.509 4.979 4.470 -0.000 0.000 0.307 25 S C 1.637 176.240 174.600 0.005 0.000 1.094 25 S CA -0.044 58.158 58.200 0.003 0.000 1.070 25 S CB 1.904 65.089 63.200 -0.025 0.000 1.019 25 S HN 0.587 nan 8.310 nan 0.000 0.480 26 G N 2.246 111.055 108.800 0.016 0.000 2.596 26 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.223 26 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.223 26 G C 1.214 176.127 174.900 0.022 0.000 1.120 26 G CA 1.143 46.260 45.100 0.028 0.000 0.752 26 G HN 1.373 nan 8.290 nan 0.000 0.596 27 G N -0.137 108.667 108.800 0.006 0.000 2.646 27 G HA2 0.152 4.112 3.960 -0.000 0.000 0.324 27 G HA3 0.152 4.112 3.960 -0.000 0.000 0.324 27 G C 1.475 176.392 174.900 0.028 0.000 1.195 27 G CA 2.026 47.128 45.100 0.003 0.000 0.976 27 G HN 2.193 nan 8.290 nan 0.000 0.546 28 G N -0.862 107.953 108.800 0.025 0.000 2.203 28 G HA2 0.360 4.320 3.960 -0.000 0.000 0.231 28 G HA3 0.360 4.320 3.960 -0.000 0.000 0.231 28 G C 2.036 176.952 174.900 0.027 0.000 1.058 28 G CA 0.748 45.865 45.100 0.028 0.000 0.781 28 G HN 2.756 nan 8.290 nan 0.000 0.496 29 G N -0.803 108.011 108.800 0.023 0.000 2.485 29 G HA2 0.033 3.993 3.960 -0.000 0.000 0.315 29 G HA3 0.033 3.993 3.960 -0.000 0.000 0.315 29 G C 0.979 175.895 174.900 0.027 0.000 0.914 29 G CA 1.704 46.818 45.100 0.023 0.000 0.889 29 G HN 2.280 nan 8.290 nan 0.000 0.512 30 S N -1.576 114.145 115.700 0.036 0.000 2.718 30 S HA 0.645 5.115 4.470 -0.000 0.000 0.292 30 S C 0.482 175.113 174.600 0.052 0.000 1.125 30 S CA -0.911 57.313 58.200 0.040 0.000 1.013 30 S CB 1.268 64.496 63.200 0.047 0.000 1.192 30 S HN 0.434 nan 8.310 nan 0.000 0.535 31 R N 1.720 122.253 120.500 0.056 0.000 2.343 31 R HA 0.239 4.578 4.340 -0.000 0.000 0.326 31 R C -2.484 173.885 176.300 0.115 0.000 1.055 31 R CA -1.417 54.723 56.100 0.067 0.000 0.961 31 R CB -0.497 29.831 30.300 0.046 0.000 0.978 31 R HN 0.415 nan 8.270 nan 0.000 0.443 32 P HA -0.050 nan 4.420 nan 0.000 0.262 32 P C -1.053 176.146 177.300 -0.169 0.000 1.182 32 P CA 0.329 63.354 63.100 -0.125 0.000 0.761 32 P CB 0.286 31.958 31.700 -0.047 0.000 0.795 33 W N 2.681 123.567 121.300 -0.691 0.000 3.033 33 W HA 0.609 5.269 4.660 -0.000 0.000 0.336 33 W C -2.303 173.623 176.519 -0.987 0.000 1.173 33 W CA -1.130 55.866 57.345 -0.580 0.000 1.185 33 W CB 0.456 29.742 29.460 -0.288 0.000 1.425 33 W HN 0.136 nan 8.180 nan 0.000 0.536 34 F N 3.066 123.054 119.950 0.065 0.000 2.562 34 F HA 0.527 5.054 4.527 -0.000 0.000 0.319 34 F C -0.797 175.056 175.800 0.089 0.000 1.154 34 F CA -0.934 57.017 58.000 -0.081 0.000 0.931 34 F CB 1.896 40.922 39.000 0.044 0.000 1.198 34 F HN 0.171 nan 8.300 nan 0.000 0.444 35 L N 3.186 124.489 121.223 0.134 0.000 2.381 35 L HA 0.653 4.993 4.340 -0.000 0.000 0.274 35 L C -0.869 176.197 176.870 0.327 0.000 0.988 35 L CA -0.482 54.514 54.840 0.259 0.000 0.824 35 L CB 1.585 43.844 42.059 0.333 0.000 1.263 35 L HN 0.528 nan 8.230 nan 0.000 0.410 36 E N 3.910 124.333 120.200 0.372 0.000 2.081 36 E HA 0.307 4.657 4.350 -0.000 0.000 0.276 36 E C -2.106 174.771 176.600 0.461 0.000 0.950 36 E CA -0.171 56.489 56.400 0.434 0.000 0.776 36 E CB 0.597 30.511 29.700 0.357 0.000 1.094 36 E HN 0.419 nan 8.360 nan 0.000 0.402 37 Y N 4.328 124.839 120.300 0.353 0.000 2.361 37 Y HA 0.543 5.093 4.550 -0.000 0.000 0.337 37 Y C -1.536 174.603 175.900 0.399 0.000 0.965 37 Y CA -1.787 56.498 58.100 0.308 0.000 1.091 37 Y CB 1.167 39.762 38.460 0.226 0.000 1.182 37 Y HN 0.664 nan 8.280 nan 0.000 0.450 38 C N 7.447 126.804 119.300 0.094 0.000 2.482 38 C HA 0.702 5.161 4.460 -0.000 0.000 0.317 38 C C -1.549 173.312 174.990 -0.214 0.000 1.197 38 C CA -0.701 58.226 59.018 -0.151 0.000 1.432 38 C CB 0.615 28.225 27.740 -0.217 0.000 2.062 38 C HN 0.943 nan 8.230 nan 0.000 0.471 39 K N 4.001 124.280 120.400 -0.201 0.000 2.413 39 K HA 0.480 4.800 4.320 -0.000 0.000 0.257 39 K C -0.772 175.801 176.600 -0.045 0.000 0.946 39 K CA -0.082 56.149 56.287 -0.094 0.000 0.823 39 K CB 1.962 34.438 32.500 -0.041 0.000 1.109 39 K HN 0.680 nan 8.250 nan 0.000 0.427 40 S N 2.892 118.592 115.700 -0.000 0.000 2.461 40 S HA 0.170 4.640 4.470 -0.000 0.000 0.322 40 S C -0.758 173.872 174.600 0.050 0.000 1.063 40 S CA -0.767 57.451 58.200 0.031 0.000 1.120 40 S CB 0.582 63.812 63.200 0.050 0.000 0.968 40 S HN 0.431 nan 8.310 nan 0.000 0.467 41 E N 1.606 121.844 120.200 0.063 0.000 2.134 41 E HA 0.300 4.650 4.350 -0.000 0.000 0.278 41 E C -0.949 175.641 176.600 -0.016 0.000 0.959 41 E CA -0.534 55.876 56.400 0.016 0.000 0.783 41 E CB 0.944 30.712 29.700 0.113 0.000 1.095 41 E HN 0.414 nan 8.360 nan 0.000 0.399 42 c N 4.040 122.554 118.600 -0.144 0.000 2.255 42 c HA 0.259 4.829 4.570 -0.000 0.000 0.326 42 c C -0.053 173.644 174.090 -0.655 0.000 1.258 42 c CA -0.641 55.503 56.329 -0.308 0.000 1.676 42 c CB -0.725 41.690 42.510 -0.158 0.000 2.314 42 c HN 0.681 nan 8.230 nan 0.000 0.509 43 H N 2.696 121.369 119.070 -0.662 0.000 2.504 43 H HA 0.352 4.908 4.556 -0.000 0.000 0.322 43 H C -1.019 173.656 175.328 -1.088 0.000 1.055 43 H CA -0.097 55.543 56.048 -0.680 0.000 1.231 43 H CB 1.081 30.533 29.762 -0.515 0.000 1.417 43 H HN 0.527 nan 8.280 nan 0.000 0.472 44 F N 2.509 122.232 119.950 -0.380 0.000 2.375 44 F HA 0.154 4.680 4.527 -0.000 0.000 0.361 44 F C 0.151 175.715 175.800 -0.394 0.000 1.117 44 F CA -0.772 56.996 58.000 -0.387 0.000 1.037 44 F CB 0.613 39.442 39.000 -0.286 0.000 1.192 44 F HN 0.524 nan 8.300 nan 0.000 0.452 45 Y N 0.723 121.088 120.300 0.108 0.000 2.511 45 Y HA 0.101 4.650 4.550 -0.000 0.000 0.279 45 Y C 0.900 176.834 175.900 0.055 0.000 1.157 45 Y CA -0.164 57.978 58.100 0.071 0.000 1.300 45 Y CB -0.014 38.464 38.460 0.030 0.000 1.052 45 Y HN 0.571 nan 8.280 nan 0.000 0.529 46 N N -0.274 118.504 118.700 0.129 0.000 3.771 46 N HA 0.250 4.989 4.740 -0.000 0.000 0.143 46 N C 0.020 175.513 175.510 -0.027 0.000 1.391 46 N CA 0.644 53.734 53.050 0.067 0.000 1.233 46 N CB -0.395 38.139 38.487 0.078 0.000 1.721 46 N HN 0.353 nan 8.380 nan 0.000 0.698 47 G N 0.943 109.653 108.800 -0.150 0.000 2.564 47 G HA2 -0.379 3.580 3.960 -0.000 0.000 0.273 47 G HA3 -0.379 3.580 3.960 -0.000 0.000 0.273 47 G C 1.013 175.625 174.900 -0.481 0.000 1.242 47 G CA 0.860 45.630 45.100 -0.550 0.000 0.951 47 G HN 1.117 nan 8.290 nan 0.000 0.564 48 T N -1.875 112.431 114.554 -0.413 0.000 3.085 48 T HA 0.057 4.406 4.350 -0.000 0.000 0.263 48 T C 2.051 176.751 174.700 -0.001 0.000 1.127 48 T CA 1.789 63.827 62.100 -0.103 0.000 1.103 48 T CB 0.011 68.856 68.868 -0.039 0.000 0.921 48 T HN 0.555 nan 8.240 nan 0.000 0.510 49 Q N 1.296 121.088 119.800 -0.014 0.000 2.047 49 Q HA -0.031 4.309 4.340 -0.000 0.000 0.211 49 Q C 1.072 177.101 176.000 0.049 0.000 1.005 49 Q CA 1.559 57.376 55.803 0.023 0.000 0.866 49 Q CB -0.146 28.608 28.738 0.027 0.000 0.938 49 Q HN 0.540 nan 8.270 nan 0.000 0.414 50 R N -0.303 120.244 120.500 0.079 0.000 2.513 50 R HA 0.535 4.875 4.340 -0.000 0.000 0.301 50 R C -1.466 174.902 176.300 0.113 0.000 0.968 50 R CA -0.297 55.878 56.100 0.124 0.000 0.872 50 R CB 1.755 32.168 30.300 0.189 0.000 1.177 50 R HN -0.073 nan 8.270 nan 0.000 0.444 51 V N 3.439 123.386 119.914 0.055 0.000 2.925 51 V HA 0.571 4.690 4.120 -0.000 0.000 0.311 51 V C -0.609 175.456 176.094 -0.049 0.000 1.104 51 V CA -0.951 61.284 62.300 -0.108 0.000 0.954 51 V CB 2.451 34.192 31.823 -0.135 0.000 1.022 51 V HN 0.653 nan 8.190 nan 0.000 0.427 52 R N 2.827 123.245 120.500 -0.138 0.000 2.514 52 R HA 0.601 4.941 4.340 -0.000 0.000 0.296 52 R C -1.964 174.307 176.300 -0.048 0.000 1.012 52 R CA -0.703 55.378 56.100 -0.031 0.000 0.897 52 R CB 1.685 32.031 30.300 0.078 0.000 1.184 52 R HN 0.606 nan 8.270 nan 0.000 0.440 53 L N 5.646 126.864 121.223 -0.009 0.000 2.264 53 L HA 0.447 4.787 4.340 -0.000 0.000 0.289 53 L C -1.610 175.308 176.870 0.080 0.000 1.044 53 L CA -0.434 54.434 54.840 0.048 0.000 0.807 53 L CB 1.263 43.374 42.059 0.087 0.000 1.192 53 L HN 0.602 nan 8.230 nan 0.000 0.425 54 L N 6.798 128.092 121.223 0.118 0.000 2.372 54 L HA 0.580 4.920 4.340 -0.000 0.000 0.273 54 L C -1.201 175.735 176.870 0.111 0.000 0.989 54 L CA -0.255 54.636 54.840 0.086 0.000 0.841 54 L CB 1.697 43.792 42.059 0.061 0.000 1.225 54 L HN 0.396 nan 8.230 nan 0.000 0.414 55 V N 5.885 125.877 119.914 0.130 0.000 2.394 55 V HA 0.617 4.737 4.120 -0.000 0.000 0.282 55 V C 0.011 176.135 176.094 0.051 0.000 1.031 55 V CA -0.561 61.794 62.300 0.091 0.000 0.881 55 V CB 1.558 33.483 31.823 0.169 0.000 0.982 55 V HN 0.692 nan 8.190 nan 0.000 0.451 56 R N 3.550 123.994 120.500 -0.093 0.000 2.621 56 R HA 0.612 4.952 4.340 -0.000 0.000 0.292 56 R C -1.771 174.288 176.300 -0.401 0.000 0.969 56 R CA -0.673 55.310 56.100 -0.194 0.000 0.887 56 R CB 2.144 32.309 30.300 -0.224 0.000 1.180 56 R HN 0.610 nan 8.270 nan 0.000 0.450 57 Y N 2.091 122.242 120.300 -0.248 0.000 2.352 57 Y HA 0.468 5.018 4.550 -0.000 0.000 0.339 57 Y C -0.573 175.145 175.900 -0.302 0.000 0.992 57 Y CA -0.516 57.525 58.100 -0.098 0.000 1.100 57 Y CB 1.234 39.753 38.460 0.098 0.000 1.192 57 Y HN 0.391 nan 8.280 nan 0.000 0.458 58 F N 2.604 122.728 119.950 0.290 0.000 2.540 58 F HA 0.368 4.894 4.527 -0.000 0.000 0.317 58 F C -1.049 174.982 175.800 0.384 0.000 1.104 58 F CA -1.402 56.779 58.000 0.301 0.000 0.913 58 F CB 1.347 40.531 39.000 0.306 0.000 1.170 58 F HN 0.318 nan 8.300 nan 0.000 0.450 59 Y N 4.113 124.635 120.300 0.370 0.000 2.328 59 Y HA 0.463 5.012 4.550 -0.000 0.000 0.333 59 Y C 0.294 176.315 175.900 0.202 0.000 0.958 59 Y CA -1.064 57.189 58.100 0.256 0.000 1.167 59 Y CB 0.194 38.747 38.460 0.155 0.000 1.151 59 Y HN 0.820 nan 8.280 nan 0.000 0.470 60 N N 2.244 120.757 118.700 -0.311 0.000 1.293 60 N HA -0.351 4.389 4.740 -0.000 0.000 0.140 60 N C 0.260 175.842 175.510 0.119 0.000 0.753 60 N CA 2.548 55.372 53.050 -0.377 0.000 0.979 60 N CB -1.028 36.884 38.487 -0.958 0.000 1.228 60 N HN 0.718 nan 8.380 nan 0.000 0.509 61 L N 0.585 121.865 121.223 0.095 0.000 2.611 61 L HA 0.292 4.632 4.340 -0.000 0.000 0.229 61 L C -0.096 176.922 176.870 0.247 0.000 1.137 61 L CA 0.381 55.356 54.840 0.224 0.000 0.901 61 L CB -0.257 41.925 42.059 0.204 0.000 1.098 61 L HN 0.280 nan 8.230 nan 0.000 0.456 62 E N 0.559 120.925 120.200 0.276 0.000 2.266 62 E HA 0.233 4.582 4.350 -0.000 0.000 0.268 62 E C -0.855 175.949 176.600 0.339 0.000 0.879 62 E CA -0.536 56.040 56.400 0.293 0.000 0.762 62 E CB 2.426 32.240 29.700 0.190 0.000 1.199 62 E HN 0.039 nan 8.360 nan 0.000 0.422 63 E N 1.961 122.299 120.200 0.231 0.000 2.180 63 E HA 0.032 4.381 4.350 -0.000 0.000 0.283 63 E C 0.009 176.605 176.600 -0.006 0.000 1.061 63 E CA 0.044 56.382 56.400 -0.104 0.000 0.861 63 E CB 0.324 29.898 29.700 -0.211 0.000 1.056 63 E HN 0.490 nan 8.360 nan 0.000 0.407 64 N N 4.166 122.874 118.700 0.013 0.000 2.171 64 N HA 0.183 4.922 4.740 -0.000 0.000 0.212 64 N C -0.751 174.775 175.510 0.026 0.000 1.184 64 N CA -0.377 52.698 53.050 0.041 0.000 0.888 64 N CB 0.662 39.193 38.487 0.073 0.000 1.038 64 N HN 0.281 nan 8.380 nan 0.000 0.517 65 L N -0.129 121.127 121.223 0.056 0.000 2.789 65 L HA 0.515 4.855 4.340 -0.000 0.000 0.258 65 L C -1.892 175.132 176.870 0.257 0.000 0.966 65 L CA -0.572 54.349 54.840 0.134 0.000 0.916 65 L CB 1.418 43.525 42.059 0.080 0.000 1.475 65 L HN 0.388 nan 8.230 nan 0.000 0.418 66 R N 2.257 122.933 120.500 0.294 0.000 2.752 66 R HA 0.776 5.116 4.340 -0.000 0.000 0.271 66 R C -1.928 174.537 176.300 0.274 0.000 1.026 66 R CA -0.837 55.429 56.100 0.277 0.000 0.901 66 R CB 1.584 31.927 30.300 0.072 0.000 1.243 66 R HN 0.472 nan 8.270 nan 0.000 0.463 67 F N 1.574 121.515 119.950 -0.016 0.000 2.612 67 F HA 0.351 4.878 4.527 -0.000 0.000 0.332 67 F C -1.543 174.146 175.800 -0.186 0.000 1.167 67 F CA -0.722 57.096 58.000 -0.304 0.000 0.970 67 F CB 1.852 40.409 39.000 -0.738 0.000 1.234 67 F HN 0.634 nan 8.300 nan 0.000 0.453 68 D N 3.352 123.304 120.400 -0.745 0.000 2.349 68 D HA 0.149 4.789 4.640 -0.000 0.000 0.232 68 D C 0.931 176.818 176.300 -0.688 0.000 1.071 68 D CA 0.009 53.713 54.000 -0.492 0.000 0.832 68 D CB 1.918 42.534 40.800 -0.308 0.000 1.086 68 D HN 0.548 nan 8.370 nan 0.000 0.504 69 S N 2.617 118.078 115.700 -0.397 0.000 2.528 69 S HA -0.158 4.312 4.470 -0.000 0.000 0.244 69 S C 0.940 175.425 174.600 -0.192 0.000 0.982 69 S CA 0.668 58.729 58.200 -0.232 0.000 0.953 69 S CB 0.082 63.281 63.200 -0.002 0.000 0.754 69 S HN 0.395 nan 8.310 nan 0.000 0.529 70 D N 0.781 121.061 120.400 -0.201 0.000 2.323 70 D HA 0.129 4.769 4.640 -0.000 0.000 0.209 70 D C 1.771 177.975 176.300 -0.161 0.000 0.973 70 D CA 0.448 54.364 54.000 -0.141 0.000 0.874 70 D CB 0.227 40.956 40.800 -0.118 0.000 0.930 70 D HN 0.405 nan 8.370 nan 0.000 0.521 71 V N -0.737 119.029 119.914 -0.246 0.000 2.672 71 V HA 0.238 4.357 4.120 -0.000 0.000 0.242 71 V C 1.893 177.856 176.094 -0.217 0.000 1.059 71 V CA 1.134 63.302 62.300 -0.220 0.000 1.081 71 V CB 0.193 31.868 31.823 -0.248 0.000 0.752 71 V HN 0.318 nan 8.190 nan 0.000 0.472 72 G N 1.044 109.631 108.800 -0.355 0.000 2.194 72 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.236 72 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.236 72 G C 0.096 174.971 174.900 -0.042 0.000 0.987 72 G CA 0.327 45.322 45.100 -0.175 0.000 0.635 72 G HN 0.729 nan 8.290 nan 0.000 0.520 73 E N -0.787 119.296 120.200 -0.195 0.000 2.423 73 E HA 0.636 4.986 4.350 -0.000 0.000 0.280 73 E C -0.768 175.857 176.600 0.042 0.000 1.030 73 E CA -1.414 55.078 56.400 0.153 0.000 0.812 73 E CB 0.624 30.442 29.700 0.197 0.000 1.313 73 E HN 0.060 nan 8.360 nan 0.000 0.456 74 F N 0.965 121.140 119.950 0.374 0.000 2.553 74 F HA 0.301 4.828 4.527 -0.000 0.000 0.356 74 F C 0.900 176.770 175.800 0.115 0.000 1.142 74 F CA 0.138 58.323 58.000 0.308 0.000 1.322 74 F CB 0.509 39.743 39.000 0.390 0.000 1.126 74 F HN 0.153 nan 8.300 nan 0.000 0.599 75 R N 1.367 122.012 120.500 0.241 0.000 2.621 75 R HA 0.586 4.926 4.340 -0.000 0.000 0.284 75 R C -1.041 175.318 176.300 0.098 0.000 0.998 75 R CA -1.191 54.976 56.100 0.112 0.000 0.895 75 R CB 1.859 32.178 30.300 0.031 0.000 1.195 75 R HN 0.671 nan 8.270 nan 0.000 0.450 76 A N 2.345 125.193 122.820 0.046 0.000 2.362 76 A HA 0.315 4.635 4.320 -0.000 0.000 0.276 76 A C 1.017 178.609 177.584 0.014 0.000 1.153 76 A CA -0.406 51.639 52.037 0.015 0.000 0.813 76 A CB 0.527 19.515 19.000 -0.019 0.000 1.081 76 A HN 0.490 nan 8.150 nan 0.000 0.507 77 V N 2.291 122.215 119.914 0.016 0.000 2.725 77 V HA 0.032 4.152 4.120 -0.000 0.000 0.247 77 V C 1.370 177.473 176.094 0.014 0.000 1.058 77 V CA 2.029 64.336 62.300 0.012 0.000 1.080 77 V CB -0.673 31.153 31.823 0.004 0.000 0.713 77 V HN 1.044 nan 8.190 nan 0.000 0.465 78 T N -4.632 109.929 114.554 0.012 0.000 2.865 78 T HA 0.369 4.718 4.350 -0.000 0.000 0.294 78 T C 0.578 175.274 174.700 -0.006 0.000 1.119 78 T CA -0.613 61.495 62.100 0.014 0.000 1.007 78 T CB 2.148 71.037 68.868 0.036 0.000 1.225 78 T HN -0.074 nan 8.240 nan 0.000 0.515 79 E N -0.006 120.189 120.200 -0.008 0.000 2.118 79 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 79 E C 1.844 178.415 176.600 -0.048 0.000 0.992 79 E CA 0.818 57.202 56.400 -0.027 0.000 0.804 79 E CB -0.374 29.314 29.700 -0.020 0.000 0.741 79 E HN 0.539 nan 8.360 nan 0.000 0.458 80 L N 0.337 121.537 121.223 -0.038 0.000 2.261 80 L HA -0.073 4.267 4.340 -0.000 0.000 0.216 80 L C 1.882 178.686 176.870 -0.110 0.000 1.114 80 L CA 1.806 56.605 54.840 -0.070 0.000 0.777 80 L CB -0.468 41.571 42.059 -0.033 0.000 0.910 80 L HN 0.122 nan 8.230 nan 0.000 0.440 81 G N -2.288 106.456 108.800 -0.094 0.000 3.126 81 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.224 81 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.224 81 G C 1.641 176.432 174.900 -0.181 0.000 1.142 81 G CA 0.037 45.048 45.100 -0.148 0.000 0.759 81 G HN 0.248 nan 8.290 nan 0.000 0.550 82 R N 0.777 121.198 120.500 -0.132 0.000 2.091 82 R HA -0.078 4.262 4.340 -0.000 0.000 0.238 82 R C -0.324 175.872 176.300 -0.173 0.000 1.136 82 R CA 1.652 57.679 56.100 -0.121 0.000 0.959 82 R CB -0.539 29.712 30.300 -0.082 0.000 0.856 82 R HN 0.276 nan 8.270 nan 0.000 0.437 83 P HA -0.108 nan 4.420 nan 0.000 0.217 83 P C 0.211 177.286 177.300 -0.374 0.000 1.150 83 P CA 1.256 64.213 63.100 -0.238 0.000 0.832 83 P CB 0.024 31.593 31.700 -0.218 0.000 0.787 84 D N -0.636 119.433 120.400 -0.552 0.000 2.183 84 D HA -0.064 4.576 4.640 -0.000 0.000 0.203 84 D C 1.957 177.683 176.300 -0.955 0.000 0.969 84 D CA 1.199 54.566 54.000 -1.054 0.000 0.842 84 D CB -0.545 39.401 40.800 -1.423 0.000 0.957 84 D HN 0.070 nan 8.370 nan 0.000 0.484 85 A N 1.533 124.061 122.820 -0.487 0.000 1.858 85 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 85 A C 2.116 179.638 177.584 -0.104 0.000 1.190 85 A CA 1.526 53.459 52.037 -0.174 0.000 0.617 85 A CB -0.639 18.337 19.000 -0.040 0.000 0.827 85 A HN 0.157 nan 8.150 nan 0.000 0.443 86 E N -0.652 119.468 120.200 -0.133 0.000 2.110 86 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 86 E C 2.038 178.598 176.600 -0.067 0.000 0.988 86 E CA 1.203 57.561 56.400 -0.071 0.000 0.804 86 E CB -0.171 29.481 29.700 -0.081 0.000 0.745 86 E HN 0.663 nan 8.360 nan 0.000 0.458 87 N N 0.134 118.728 118.700 -0.177 0.000 2.135 87 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 87 N C 1.332 176.892 175.510 0.083 0.000 1.027 87 N CA 1.254 54.240 53.050 -0.108 0.000 0.849 87 N CB -0.162 38.192 38.487 -0.222 0.000 1.002 87 N HN 0.176 nan 8.380 nan 0.000 0.425 88 W N 1.159 122.383 121.300 -0.127 0.000 2.436 88 W HA 0.161 4.821 4.660 -0.000 0.000 0.284 88 W C 1.779 178.397 176.519 0.165 0.000 1.225 88 W CA 0.174 57.488 57.345 -0.051 0.000 1.271 88 W CB -1.295 27.977 29.460 -0.312 0.000 1.114 88 W HN 0.157 nan 8.180 nan 0.000 0.559 89 N N 0.255 119.172 118.700 0.363 0.000 2.381 89 N HA -0.138 4.602 4.740 -0.000 0.000 0.182 89 N C 1.874 177.519 175.510 0.224 0.000 1.025 89 N CA 1.771 55.021 53.050 0.333 0.000 0.888 89 N CB -0.592 38.052 38.487 0.263 0.000 0.965 89 N HN 0.165 nan 8.380 nan 0.000 0.438 90 S N -0.160 115.643 115.700 0.172 0.000 2.461 90 S HA -0.007 4.463 4.470 -0.000 0.000 0.228 90 S C 0.812 175.491 174.600 0.132 0.000 1.005 90 S CA 0.194 58.466 58.200 0.120 0.000 0.942 90 S CB -0.106 63.140 63.200 0.075 0.000 0.776 90 S HN 0.230 nan 8.310 nan 0.000 0.514 91 Q N 2.783 122.692 119.800 0.181 0.000 2.553 91 Q HA 0.250 4.590 4.340 -0.000 0.000 0.221 91 Q C -1.671 174.448 176.000 0.198 0.000 1.219 91 Q CA -2.125 53.782 55.803 0.172 0.000 0.955 91 Q CB 0.954 29.796 28.738 0.174 0.000 1.399 91 Q HN 0.430 nan 8.270 nan 0.000 0.551 92 P HA -0.224 nan 4.420 nan 0.000 0.219 92 P C 0.483 177.846 177.300 0.106 0.000 1.146 92 P CA 1.232 64.401 63.100 0.115 0.000 0.808 92 P CB 0.471 32.219 31.700 0.081 0.000 0.779 93 E N -0.995 119.271 120.200 0.111 0.000 2.110 93 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 93 E C 1.893 178.576 176.600 0.139 0.000 0.988 93 E CA 0.916 57.374 56.400 0.098 0.000 0.804 93 E CB -0.728 29.023 29.700 0.086 0.000 0.745 93 E HN 0.307 nan 8.360 nan 0.000 0.458 94 F N 1.081 121.030 119.950 -0.002 0.000 2.219 94 F HA 0.031 4.558 4.527 -0.000 0.000 0.294 94 F C 2.161 177.967 175.800 0.010 0.000 1.086 94 F CA 0.559 58.543 58.000 -0.027 0.000 1.330 94 F CB -0.275 38.689 39.000 -0.061 0.000 1.047 94 F HN -0.119 nan 8.300 nan 0.000 0.495 95 L N -0.086 121.161 121.223 0.041 0.000 2.187 95 L HA -0.184 4.156 4.340 -0.000 0.000 0.213 95 L C 2.442 179.261 176.870 -0.086 0.000 1.100 95 L CA 1.090 55.922 54.840 -0.012 0.000 0.765 95 L CB -0.549 41.602 42.059 0.153 0.000 0.904 95 L HN 0.116 nan 8.230 nan 0.000 0.437 96 E N -0.209 119.959 120.200 -0.052 0.000 2.046 96 E HA -0.244 4.105 4.350 -0.000 0.000 0.190 96 E C 2.012 178.542 176.600 -0.116 0.000 0.982 96 E CA 0.967 57.337 56.400 -0.050 0.000 0.800 96 E CB -0.107 29.585 29.700 -0.013 0.000 0.756 96 E HN 0.493 nan 8.360 nan 0.000 0.449 97 Q N 0.681 120.387 119.800 -0.158 0.000 2.077 97 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 97 Q C 1.891 177.713 176.000 -0.296 0.000 0.989 97 Q CA 1.561 57.248 55.803 -0.193 0.000 0.853 97 Q CB 0.136 28.776 28.738 -0.163 0.000 0.907 97 Q HN -0.046 nan 8.270 nan 0.000 0.418 98 K N 0.558 120.651 120.400 -0.512 0.000 2.032 98 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 98 K C 2.118 178.500 176.600 -0.364 0.000 1.048 98 K CA 1.568 57.468 56.287 -0.646 0.000 0.927 98 K CB -0.409 31.376 32.500 -1.193 0.000 0.712 98 K HN 0.307 nan 8.250 nan 0.000 0.441 99 R N 0.503 120.893 120.500 -0.183 0.000 2.096 99 R HA -0.036 4.304 4.340 -0.000 0.000 0.235 99 R C 2.336 178.621 176.300 -0.026 0.000 1.127 99 R CA 1.255 57.356 56.100 0.001 0.000 0.968 99 R CB -0.438 29.884 30.300 0.038 0.000 0.861 99 R HN 0.214 nan 8.270 nan 0.000 0.440 100 A N 1.353 124.134 122.820 -0.066 0.000 2.015 100 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 100 A C 1.724 179.278 177.584 -0.049 0.000 1.163 100 A CA 1.141 53.148 52.037 -0.050 0.000 0.646 100 A CB -0.266 18.697 19.000 -0.062 0.000 0.806 100 A HN 0.328 nan 8.150 nan 0.000 0.448 101 E N -0.166 119.986 120.200 -0.080 0.000 2.267 101 E HA -0.120 4.229 4.350 -0.000 0.000 0.197 101 E C 1.699 178.297 176.600 -0.004 0.000 0.998 101 E CA 1.004 57.367 56.400 -0.062 0.000 0.830 101 E CB -0.291 29.346 29.700 -0.105 0.000 0.751 101 E HN 0.438 nan 8.360 nan 0.000 0.491 102 V N 1.645 121.564 119.914 0.009 0.000 2.490 102 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 102 V C 1.312 177.440 176.094 0.057 0.000 1.061 102 V CA 1.976 64.294 62.300 0.030 0.000 1.064 102 V CB -0.301 31.538 31.823 0.026 0.000 0.670 102 V HN 0.191 nan 8.190 nan 0.000 0.461 103 D N -0.661 119.766 120.400 0.045 0.000 2.414 103 D HA -0.053 4.587 4.640 -0.000 0.000 0.237 103 D C 2.381 178.725 176.300 0.073 0.000 0.975 103 D CA 1.577 55.614 54.000 0.063 0.000 0.917 103 D CB -0.502 40.321 40.800 0.038 0.000 1.061 103 D HN 0.532 nan 8.370 nan 0.000 0.480 104 T N -1.488 113.077 114.554 0.018 0.000 2.962 104 T HA -0.036 4.314 4.350 -0.000 0.000 0.270 104 T C 1.738 176.433 174.700 -0.007 0.000 1.088 104 T CA 0.981 63.062 62.100 -0.032 0.000 1.127 104 T CB -0.207 68.603 68.868 -0.097 0.000 0.883 104 T HN -0.033 nan 8.240 nan 0.000 0.493 105 V N -0.322 119.626 119.914 0.057 0.000 3.097 105 V HA 0.095 4.215 4.120 -0.000 0.000 0.223 105 V C 2.939 179.161 176.094 0.214 0.000 1.199 105 V CA 0.346 62.712 62.300 0.111 0.000 1.260 105 V CB -0.635 31.222 31.823 0.058 0.000 1.155 105 V HN 0.498 nan 8.190 nan 0.000 0.509 106 c N 0.931 119.652 118.600 0.202 0.000 2.396 106 c HA -0.184 4.385 4.570 -0.000 0.000 0.281 106 c C 2.923 177.301 174.090 0.479 0.000 1.208 106 c CA 1.487 58.016 56.329 0.334 0.000 1.754 106 c CB -1.198 41.389 42.510 0.128 0.000 2.044 106 c HN 0.484 nan 8.230 nan 0.000 0.449 107 R N -0.525 120.181 120.500 0.343 0.000 2.096 107 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 107 R C 2.105 178.529 176.300 0.206 0.000 1.127 107 R CA 1.772 58.048 56.100 0.293 0.000 0.968 107 R CB -0.670 29.741 30.300 0.184 0.000 0.861 107 R HN 0.723 nan 8.270 nan 0.000 0.440 108 H N 1.444 120.572 119.070 0.096 0.000 2.267 108 H HA -0.093 4.463 4.556 -0.000 0.000 0.297 108 H C 1.743 177.050 175.328 -0.035 0.000 1.080 108 H CA 2.096 58.158 56.048 0.024 0.000 1.278 108 H CB -0.106 29.658 29.762 0.003 0.000 1.365 108 H HN 0.085 nan 8.280 nan 0.000 0.489 109 N N -0.462 118.205 118.700 -0.055 0.000 2.166 109 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 109 N C 1.812 177.076 175.510 -0.411 0.000 1.019 109 N CA 1.315 54.173 53.050 -0.320 0.000 0.856 109 N CB -0.822 37.658 38.487 -0.011 0.000 0.993 109 N HN 0.467 nan 8.380 nan 0.000 0.426 110 Y N 1.810 121.993 120.300 -0.194 0.000 2.165 110 Y HA -0.199 4.351 4.550 -0.000 0.000 0.286 110 Y C 2.159 177.905 175.900 -0.256 0.000 1.155 110 Y CA 1.694 59.613 58.100 -0.302 0.000 1.164 110 Y CB -0.078 38.029 38.460 -0.587 0.000 0.978 110 Y HN 0.108 nan 8.280 nan 0.000 0.513 111 E N -0.054 120.105 120.200 -0.069 0.000 2.153 111 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 111 E C 2.081 178.558 176.600 -0.205 0.000 0.988 111 E CA 1.542 57.887 56.400 -0.091 0.000 0.811 111 E CB -0.171 29.490 29.700 -0.065 0.000 0.746 111 E HN 0.569 nan 8.360 nan 0.000 0.466 112 I N -0.258 120.094 120.570 -0.364 0.000 2.233 112 I HA -0.198 3.972 4.170 -0.000 0.000 0.243 112 I C 1.472 177.510 176.117 -0.132 0.000 1.093 112 I CA 0.755 61.863 61.300 -0.319 0.000 1.380 112 I CB -0.123 37.551 38.000 -0.543 0.000 1.067 112 I HN 0.090 nan 8.210 nan 0.000 0.413 113 F N 0.800 120.616 119.950 -0.223 0.000 2.407 113 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 113 F C 2.043 177.501 175.800 -0.571 0.000 1.097 113 F CA 0.782 58.456 58.000 -0.543 0.000 1.422 113 F CB -1.063 37.586 39.000 -0.585 0.000 1.067 113 F HN 0.117 nan 8.300 nan 0.000 0.539 114 D N -0.007 120.179 120.400 -0.356 0.000 2.351 114 D HA -0.143 4.497 4.640 -0.000 0.000 0.216 114 D C 1.594 177.839 176.300 -0.091 0.000 0.968 114 D CA 0.886 54.699 54.000 -0.312 0.000 0.899 114 D CB -0.212 40.441 40.800 -0.244 0.000 0.907 114 D HN 0.070 nan 8.370 nan 0.000 0.514 115 N N -0.775 117.942 118.700 0.028 0.000 2.422 115 N HA 0.005 4.744 4.740 -0.000 0.000 0.181 115 N C 0.600 176.277 175.510 0.279 0.000 1.080 115 N CA 0.584 53.723 53.050 0.149 0.000 0.893 115 N CB 0.293 38.880 38.487 0.167 0.000 0.973 115 N HN 0.473 nan 8.380 nan 0.000 0.456 116 F N -3.092 116.826 119.950 -0.054 0.000 2.885 116 F HA 0.370 4.897 4.527 -0.000 0.000 0.389 116 F C 1.205 176.942 175.800 -0.104 0.000 0.904 116 F CA -0.389 57.566 58.000 -0.075 0.000 1.047 116 F CB -0.134 38.811 39.000 -0.093 0.000 1.113 116 F HN -0.234 nan 8.300 nan 0.000 0.579 117 L N 0.312 121.137 121.223 -0.663 0.000 2.189 117 L HA 0.117 4.457 4.340 -0.000 0.000 0.199 117 L C 2.345 179.127 176.870 -0.146 0.000 1.074 117 L CA 0.764 55.310 54.840 -0.491 0.000 0.783 117 L CB -0.610 41.060 42.059 -0.647 0.000 0.955 117 L HN 0.016 nan 8.230 nan 0.000 0.460 118 V N 1.096 120.900 119.914 -0.182 0.000 2.380 118 V HA -0.166 3.954 4.120 -0.000 0.000 0.251 118 V C -0.229 175.884 176.094 0.031 0.000 1.063 118 V CA 2.105 64.365 62.300 -0.067 0.000 1.055 118 V CB -1.501 30.234 31.823 -0.147 0.000 0.657 118 V HN 0.434 nan 8.190 nan 0.000 0.455 119 P HA 0.029 nan 4.420 nan 0.000 0.261 119 P C 0.566 177.927 177.300 0.101 0.000 1.268 119 P CA -0.079 63.057 63.100 0.061 0.000 0.833 119 P CB -0.053 31.673 31.700 0.043 0.000 1.231 120 R N 1.882 122.451 120.500 0.114 0.000 2.537 120 R HA 0.041 4.381 4.340 -0.000 0.000 0.281 120 R C -0.327 176.147 176.300 0.290 0.000 0.988 120 R CA 0.447 56.621 56.100 0.124 0.000 1.077 120 R CB 0.230 30.508 30.300 -0.037 0.000 0.932 120 R HN -0.042 nan 8.270 nan 0.000 0.409 121 R N 3.716 124.355 120.500 0.233 0.000 2.533 121 R HA 0.348 4.687 4.340 -0.000 0.000 0.288 121 R C -1.583 174.878 176.300 0.268 0.000 1.039 121 R CA -0.808 55.472 56.100 0.299 0.000 0.909 121 R CB 2.197 32.619 30.300 0.202 0.000 1.195 121 R HN 0.353 nan 8.270 nan 0.000 0.438 122 V N 2.699 122.829 119.914 0.360 0.000 2.525 122 V HA 0.282 4.402 4.120 -0.000 0.000 0.299 122 V C 0.096 176.334 176.094 0.240 0.000 1.034 122 V CA -0.931 61.523 62.300 0.257 0.000 0.863 122 V CB 2.209 34.178 31.823 0.244 0.000 0.999 122 V HN 0.593 nan 8.190 nan 0.000 0.423 123 E N 6.673 126.965 120.200 0.153 0.000 2.360 123 E HA 0.220 4.570 4.350 -0.000 0.000 0.269 123 E C -2.247 174.380 176.600 0.046 0.000 1.022 123 E CA -1.373 55.074 56.400 0.078 0.000 0.887 123 E CB 0.903 30.645 29.700 0.070 0.000 0.990 123 E HN 0.469 nan 8.360 nan 0.000 0.426 124 P HA -0.000 nan 4.420 nan 0.000 0.272 124 P C -0.637 176.672 177.300 0.014 0.000 1.230 124 P CA -0.281 62.818 63.100 -0.000 0.000 0.788 124 P CB 0.745 32.281 31.700 -0.274 0.000 0.949 125 T N 1.449 116.040 114.554 0.062 0.000 2.770 125 T HA 0.308 4.658 4.350 -0.000 0.000 0.297 125 T C -0.065 174.656 174.700 0.035 0.000 0.997 125 T CA -0.319 61.811 62.100 0.050 0.000 0.949 125 T CB 0.222 69.133 68.868 0.072 0.000 0.941 125 T HN 0.073 nan 8.240 nan 0.000 0.457 126 V N 4.488 124.406 119.914 0.006 0.000 2.394 126 V HA 0.607 4.727 4.120 -0.000 0.000 0.282 126 V C 0.406 176.515 176.094 0.024 0.000 1.031 126 V CA -0.463 61.829 62.300 -0.012 0.000 0.881 126 V CB 1.621 33.409 31.823 -0.058 0.000 0.982 126 V HN 0.887 nan 8.190 nan 0.000 0.451 127 T N 3.677 118.259 114.554 0.045 0.000 2.916 127 T HA 0.688 5.038 4.350 -0.000 0.000 0.305 127 T C -0.959 173.799 174.700 0.096 0.000 1.119 127 T CA -0.407 61.757 62.100 0.107 0.000 1.008 127 T CB 2.152 71.127 68.868 0.179 0.000 1.129 127 T HN 0.354 nan 8.240 nan 0.000 0.480 128 V N 3.381 123.384 119.914 0.149 0.000 2.789 128 V HA 0.846 4.966 4.120 -0.000 0.000 0.311 128 V C -1.505 174.718 176.094 0.214 0.000 1.073 128 V CA -0.831 61.532 62.300 0.104 0.000 0.921 128 V CB 1.656 33.574 31.823 0.159 0.000 1.009 128 V HN 0.970 nan 8.190 nan 0.000 0.426 129 Y N 2.758 123.080 120.300 0.035 0.000 2.702 129 Y HA 0.770 5.320 4.550 -0.000 0.000 0.336 129 Y C -3.400 172.377 175.900 -0.206 0.000 1.203 129 Y CA -3.021 55.064 58.100 -0.026 0.000 1.072 129 Y CB 1.239 39.722 38.460 0.038 0.000 1.327 129 Y HN 0.390 nan 8.280 nan 0.000 0.456 130 P HA 0.313 nan 4.420 nan 0.000 0.280 130 P C -0.571 176.782 177.300 0.089 0.000 1.244 130 P CA 0.022 63.038 63.100 -0.140 0.000 0.784 130 P CB 1.292 32.980 31.700 -0.020 0.000 0.913 131 T N 3.870 118.406 114.554 -0.031 0.000 2.868 131 T HA 0.198 4.547 4.350 -0.000 0.000 0.292 131 T C 0.216 174.938 174.700 0.037 0.000 1.028 131 T CA -0.346 61.784 62.100 0.051 0.000 1.059 131 T CB 0.197 69.047 68.868 -0.031 0.000 0.991 131 T HN 0.373 nan 8.240 nan 0.000 0.531 132 K N 0.064 120.493 120.400 0.049 0.000 1.782 132 K HA -0.159 4.160 4.320 -0.000 0.000 0.503 132 K C 0.825 177.441 176.600 0.028 0.000 1.802 132 K CA 0.978 57.281 56.287 0.026 0.000 0.860 132 K CB -1.922 30.583 32.500 0.008 0.000 1.373 132 K HN 0.779 nan 8.250 nan 0.000 0.711 133 T N 0.757 115.322 114.554 0.017 0.000 3.160 133 T HA 0.168 4.518 4.350 -0.000 0.000 0.251 133 T C 1.715 176.431 174.700 0.027 0.000 1.088 133 T CA 0.209 62.322 62.100 0.021 0.000 1.119 133 T CB 0.025 68.900 68.868 0.012 0.000 2.590 133 T HN 0.470 nan 8.240 nan 0.000 0.482 134 Q N 0.370 120.183 119.800 0.022 0.000 2.200 134 Q HA 0.131 4.471 4.340 -0.000 0.000 0.197 134 Q C -1.631 174.375 176.000 0.010 0.000 0.953 134 Q CA 0.230 56.048 55.803 0.026 0.000 0.851 134 Q CB -1.164 27.589 28.738 0.025 0.000 0.938 134 Q HN 0.356 nan 8.270 nan 0.000 0.488 135 P HA -0.062 nan 4.420 nan 0.000 0.254 135 P C -1.158 176.119 177.300 -0.038 0.000 1.186 135 P CA 0.896 63.982 63.100 -0.024 0.000 0.868 135 P CB 0.003 31.685 31.700 -0.029 0.000 0.856 136 L N 3.801 124.999 121.223 -0.042 0.000 2.315 136 L HA 0.153 4.493 4.340 -0.000 0.000 0.278 136 L C 1.555 178.351 176.870 -0.123 0.000 1.088 136 L CA -0.260 54.546 54.840 -0.056 0.000 0.899 136 L CB 0.177 42.221 42.059 -0.025 0.000 1.277 136 L HN 0.398 nan 8.230 nan 0.000 0.431 137 E N 1.221 121.314 120.200 -0.178 0.000 2.026 137 E HA -0.230 4.120 4.350 -0.000 0.000 0.206 137 E C 0.956 177.204 176.600 -0.588 0.000 1.028 137 E CA 1.724 57.893 56.400 -0.385 0.000 0.845 137 E CB 0.089 29.574 29.700 -0.359 0.000 0.772 137 E HN 0.655 nan 8.360 nan 0.000 0.462 138 H N -2.774 116.192 119.070 -0.173 0.000 3.207 138 H HA 0.252 4.808 4.556 -0.000 0.000 0.237 138 H C 0.365 175.373 175.328 -0.533 0.000 0.959 138 H CA 0.209 56.038 56.048 -0.365 0.000 1.091 138 H CB 0.891 30.365 29.762 -0.480 0.000 1.447 138 H HN 0.101 nan 8.280 nan 0.000 0.477 139 H N 1.005 120.108 119.070 0.055 0.000 2.894 139 H HA 0.328 4.883 4.556 -0.000 0.000 0.368 139 H C -0.259 175.034 175.328 -0.058 0.000 1.181 139 H CA -0.725 55.316 56.048 -0.012 0.000 1.146 139 H CB 1.690 31.434 29.762 -0.030 0.000 1.839 139 H HN 0.137 nan 8.280 nan 0.000 0.557 140 N N 1.948 120.673 118.700 0.042 0.000 2.851 140 N HA 0.147 4.887 4.740 -0.000 0.000 0.248 140 N C -0.219 175.164 175.510 -0.212 0.000 1.221 140 N CA -0.393 52.612 53.050 -0.074 0.000 0.847 140 N CB 1.476 39.926 38.487 -0.062 0.000 1.150 140 N HN 0.400 nan 8.380 nan 0.000 0.507 141 L N 1.555 122.660 121.223 -0.196 0.000 2.540 141 L HA 0.064 4.403 4.340 -0.000 0.000 0.276 141 L C -0.341 176.271 176.870 -0.430 0.000 1.212 141 L CA 0.074 54.739 54.840 -0.292 0.000 0.893 141 L CB 0.486 42.434 42.059 -0.185 0.000 1.138 141 L HN 0.277 nan 8.230 nan 0.000 0.491 142 L N 5.149 126.002 121.223 -0.617 0.000 2.305 142 L HA 0.380 4.719 4.340 -0.000 0.000 0.284 142 L C -0.275 176.296 176.870 -0.497 0.000 1.013 142 L CA -0.111 54.275 54.840 -0.756 0.000 0.819 142 L CB 1.826 43.159 42.059 -1.209 0.000 1.227 142 L HN 0.177 nan 8.230 nan 0.000 0.417 143 V N 3.412 123.061 119.914 -0.441 0.000 2.407 143 V HA 0.280 4.400 4.120 -0.000 0.000 0.278 143 V C -0.167 175.816 176.094 -0.185 0.000 1.037 143 V CA -0.585 61.476 62.300 -0.397 0.000 0.900 143 V CB 1.447 32.684 31.823 -0.976 0.000 0.983 143 V HN 0.866 nan 8.190 nan 0.000 0.459 144 c N 5.305 123.955 118.600 0.082 0.000 2.251 144 c HA 0.599 5.169 4.570 -0.000 0.000 0.323 144 c C 0.663 174.712 174.090 -0.069 0.000 1.241 144 c CA -0.370 55.923 56.329 -0.060 0.000 1.601 144 c CB 0.068 42.390 42.510 -0.314 0.000 2.251 144 c HN 0.913 nan 8.230 nan 0.000 0.488 145 S N 4.697 120.374 115.700 -0.038 0.000 2.422 145 S HA 0.665 5.135 4.470 -0.000 0.000 0.298 145 S C -0.677 173.948 174.600 0.042 0.000 1.118 145 S CA -0.386 57.846 58.200 0.052 0.000 1.083 145 S CB 0.499 63.804 63.200 0.175 0.000 0.971 145 S HN 0.701 nan 8.310 nan 0.000 0.478 146 V N 5.835 125.782 119.914 0.055 0.000 2.349 146 V HA 0.587 4.707 4.120 -0.000 0.000 0.284 146 V C 0.026 176.279 176.094 0.264 0.000 1.014 146 V CA -0.553 61.767 62.300 0.033 0.000 0.826 146 V CB 0.910 32.638 31.823 -0.158 0.000 1.009 146 V HN 0.968 nan 8.190 nan 0.000 0.431 147 S N 1.884 117.753 115.700 0.282 0.000 2.704 147 S HA 0.700 5.169 4.470 -0.000 0.000 0.296 147 S C -0.175 174.634 174.600 0.348 0.000 1.138 147 S CA -0.345 58.062 58.200 0.346 0.000 0.875 147 S CB 1.727 65.036 63.200 0.181 0.000 1.151 147 S HN 0.849 nan 8.310 nan 0.000 0.500 148 D N -0.395 120.114 120.400 0.182 0.000 2.689 148 D HA -0.166 4.473 4.640 -0.000 0.000 0.237 148 D C -0.450 175.975 176.300 0.209 0.000 1.148 148 D CA 1.348 55.422 54.000 0.123 0.000 0.656 148 D CB -1.888 38.976 40.800 0.107 0.000 1.050 148 D HN 0.650 nan 8.370 nan 0.000 0.426 149 F N -1.437 118.583 119.950 0.117 0.000 2.598 149 F HA 0.796 5.323 4.527 -0.000 0.000 0.327 149 F C -0.994 175.026 175.800 0.367 0.000 1.057 149 F CA -1.413 56.643 58.000 0.093 0.000 0.957 149 F CB 1.408 40.296 39.000 -0.187 0.000 1.278 149 F HN -0.067 nan 8.300 nan 0.000 0.484 150 Y N 1.567 122.145 120.300 0.465 0.000 2.521 150 Y HA 0.538 5.088 4.550 -0.000 0.000 0.328 150 Y C -3.068 173.165 175.900 0.556 0.000 1.151 150 Y CA -2.327 56.086 58.100 0.521 0.000 1.054 150 Y CB 2.333 41.023 38.460 0.383 0.000 1.338 150 Y HN 0.450 nan 8.280 nan 0.000 0.453 151 P HA 0.244 nan 4.420 nan 0.000 0.293 151 P C 0.460 177.599 177.300 -0.267 0.000 1.298 151 P CA 0.524 63.158 63.100 -0.777 0.000 0.757 151 P CB 0.753 32.121 31.700 -0.553 0.000 1.262 152 G N -0.935 107.435 108.800 -0.715 0.000 2.650 152 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.214 152 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.214 152 G C 0.444 175.171 174.900 -0.287 0.000 1.136 152 G CA 0.052 44.585 45.100 -0.946 0.000 0.789 152 G HN 0.450 nan 8.290 nan 0.000 0.536 153 N N 0.848 119.420 118.700 -0.213 0.000 2.412 153 N HA 0.158 4.898 4.740 -0.000 0.000 0.279 153 N C -0.964 174.509 175.510 -0.061 0.000 1.287 153 N CA 0.604 53.567 53.050 -0.145 0.000 0.948 153 N CB 1.024 39.404 38.487 -0.180 0.000 1.255 153 N HN 0.268 nan 8.380 nan 0.000 0.485 154 I N 1.005 121.552 120.570 -0.038 0.000 2.913 154 I HA 0.206 4.376 4.170 -0.000 0.000 0.302 154 I C -1.306 174.766 176.117 -0.075 0.000 1.246 154 I CA -0.669 60.604 61.300 -0.045 0.000 1.010 154 I CB 2.305 40.206 38.000 -0.165 0.000 1.259 154 I HN 0.111 nan 8.210 nan 0.000 0.434 155 E N 5.898 126.049 120.200 -0.081 0.000 2.218 155 E HA 0.436 4.786 4.350 -0.000 0.000 0.263 155 E C -1.456 175.089 176.600 -0.092 0.000 0.879 155 E CA -0.484 55.876 56.400 -0.067 0.000 0.762 155 E CB 2.567 32.245 29.700 -0.037 0.000 1.166 155 E HN 0.274 nan 8.360 nan 0.000 0.415 156 V N 4.173 124.028 119.914 -0.098 0.000 2.376 156 V HA 0.471 4.591 4.120 -0.000 0.000 0.287 156 V C 0.061 176.080 176.094 -0.124 0.000 1.015 156 V CA -0.603 61.614 62.300 -0.138 0.000 0.834 156 V CB 1.421 33.150 31.823 -0.156 0.000 1.001 156 V HN 0.432 nan 8.190 nan 0.000 0.428 157 R N 2.647 123.067 120.500 -0.133 0.000 2.750 157 R HA 0.532 4.872 4.340 -0.000 0.000 0.281 157 R C -1.648 174.535 176.300 -0.195 0.000 0.972 157 R CA -0.606 55.415 56.100 -0.132 0.000 0.912 157 R CB 2.565 32.811 30.300 -0.090 0.000 1.187 157 R HN 0.613 nan 8.270 nan 0.000 0.464 158 W N 1.936 123.120 121.300 -0.193 0.000 2.512 158 W HA 0.466 5.126 4.660 -0.000 0.000 0.335 158 W C -0.687 175.644 176.519 -0.314 0.000 1.088 158 W CA -0.192 57.094 57.345 -0.098 0.000 1.236 158 W CB 1.053 30.464 29.460 -0.082 0.000 1.307 158 W HN 0.329 nan 8.180 nan 0.000 0.567 159 F N 1.893 122.095 119.950 0.419 0.000 2.565 159 F HA 0.442 4.969 4.527 -0.000 0.000 0.313 159 F C -0.023 175.966 175.800 0.315 0.000 1.091 159 F CA -1.329 56.835 58.000 0.274 0.000 0.915 159 F CB 1.985 41.075 39.000 0.150 0.000 1.208 159 F HN 0.100 nan 8.300 nan 0.000 0.453 160 R N 3.171 123.878 120.500 0.346 0.000 2.320 160 R HA 0.321 4.661 4.340 -0.000 0.000 0.319 160 R C -0.606 175.730 176.300 0.059 0.000 0.969 160 R CA -0.330 55.839 56.100 0.114 0.000 0.857 160 R CB 0.201 30.562 30.300 0.102 0.000 1.160 160 R HN 0.825 nan 8.270 nan 0.000 0.491 161 N N 3.446 122.147 118.700 0.002 0.000 2.714 161 N HA -0.219 4.521 4.740 -0.000 0.000 0.253 161 N C 0.674 176.225 175.510 0.068 0.000 1.024 161 N CA 1.525 54.580 53.050 0.008 0.000 0.726 161 N CB -1.014 37.454 38.487 -0.031 0.000 0.908 161 N HN 1.108 nan 8.380 nan 0.000 0.542 162 G N -1.082 107.791 108.800 0.122 0.000 2.347 162 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.247 162 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.247 162 G C 0.119 175.217 174.900 0.330 0.000 1.037 162 G CA 0.854 46.030 45.100 0.125 0.000 0.622 162 G HN 0.500 nan 8.290 nan 0.000 0.521 163 K N 1.475 122.047 120.400 0.287 0.000 2.249 163 K HA 0.337 4.657 4.320 -0.000 0.000 0.280 163 K C 0.097 176.837 176.600 0.233 0.000 1.033 163 K CA -0.385 56.055 56.287 0.256 0.000 0.946 163 K CB 1.290 33.864 32.500 0.124 0.000 1.005 163 K HN 0.412 nan 8.250 nan 0.000 0.469 164 E N 3.240 123.455 120.200 0.025 0.000 2.257 164 E HA -0.031 4.319 4.350 -0.000 0.000 0.278 164 E C -0.626 175.846 176.600 -0.213 0.000 1.049 164 E CA -0.286 55.813 56.400 -0.500 0.000 0.876 164 E CB 0.623 29.985 29.700 -0.564 0.000 1.035 164 E HN 0.276 nan 8.360 nan 0.000 0.419 165 E N 4.655 124.759 120.200 -0.160 0.000 2.166 165 E HA 0.015 4.364 4.350 -0.000 0.000 0.279 165 E C 0.246 176.803 176.600 -0.072 0.000 1.095 165 E CA -0.094 56.275 56.400 -0.053 0.000 0.888 165 E CB 1.081 30.785 29.700 0.007 0.000 1.041 165 E HN 0.418 nan 8.360 nan 0.000 0.414 166 K N 1.206 121.569 120.400 -0.062 0.000 2.054 166 K HA 0.022 4.342 4.320 -0.000 0.000 0.207 166 K C 1.214 177.783 176.600 -0.052 0.000 1.031 166 K CA 0.708 56.962 56.287 -0.055 0.000 0.952 166 K CB -0.879 31.595 32.500 -0.044 0.000 0.775 166 K HN 0.575 nan 8.250 nan 0.000 0.447 167 T N -1.835 112.688 114.554 -0.053 0.000 2.748 167 T HA 0.375 4.725 4.350 -0.000 0.000 0.304 167 T C 1.208 175.850 174.700 -0.096 0.000 1.041 167 T CA 0.362 62.423 62.100 -0.065 0.000 1.033 167 T CB 0.982 69.816 68.868 -0.057 0.000 0.995 167 T HN 0.577 nan 8.240 nan 0.000 0.536 168 G N 0.097 108.824 108.800 -0.122 0.000 2.159 168 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.256 168 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.256 168 G C -0.077 174.710 174.900 -0.189 0.000 0.977 168 G CA 0.027 45.017 45.100 -0.183 0.000 0.652 168 G HN 0.815 nan 8.290 nan 0.000 0.531 169 I N 1.086 121.582 120.570 -0.123 0.000 2.342 169 I HA 0.530 4.699 4.170 -0.000 0.000 0.291 169 I C 0.283 176.360 176.117 -0.067 0.000 1.010 169 I CA -0.759 60.491 61.300 -0.084 0.000 1.308 169 I CB 1.842 39.832 38.000 -0.016 0.000 1.400 169 I HN -0.040 nan 8.210 nan 0.000 0.488 170 V N 5.981 125.857 119.914 -0.063 0.000 2.409 170 V HA 0.539 4.659 4.120 -0.000 0.000 0.290 170 V C -0.176 175.913 176.094 -0.009 0.000 1.017 170 V CA -0.475 61.798 62.300 -0.046 0.000 0.841 170 V CB 1.473 33.253 31.823 -0.071 0.000 1.003 170 V HN 0.737 nan 8.190 nan 0.000 0.426 171 S N 2.606 118.309 115.700 0.004 0.000 2.566 171 S HA 0.518 4.988 4.470 -0.000 0.000 0.298 171 S C 1.010 175.625 174.600 0.024 0.000 1.083 171 S CA 0.218 58.432 58.200 0.023 0.000 0.978 171 S CB 2.109 65.326 63.200 0.029 0.000 1.073 171 S HN 0.927 nan 8.310 nan 0.000 0.491 172 T N 0.522 115.099 114.554 0.037 0.000 3.107 172 T HA 0.499 4.849 4.350 -0.000 0.000 0.249 172 T C 1.230 175.958 174.700 0.047 0.000 1.096 172 T CA 0.483 62.607 62.100 0.040 0.000 1.012 172 T CB -0.892 68.006 68.868 0.050 0.000 0.977 172 T HN 1.669 nan 8.240 nan 0.000 0.527 173 G N 1.388 110.217 108.800 0.049 0.000 2.750 173 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.228 173 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.228 173 G C -0.678 174.272 174.900 0.084 0.000 1.367 173 G CA -0.428 44.704 45.100 0.053 0.000 0.871 173 G HN 0.707 nan 8.290 nan 0.000 0.560 174 L N -0.095 121.180 121.223 0.087 0.000 2.361 174 L HA 0.597 4.937 4.340 -0.000 0.000 0.278 174 L C 0.461 177.427 176.870 0.160 0.000 1.113 174 L CA -0.160 54.759 54.840 0.132 0.000 0.849 174 L CB 1.198 43.295 42.059 0.063 0.000 1.155 174 L HN 0.640 nan 8.230 nan 0.000 0.452 175 V N 6.460 126.485 119.914 0.185 0.000 2.370 175 V HA 0.458 4.577 4.120 -0.000 0.000 0.283 175 V C 0.177 176.330 176.094 0.099 0.000 1.023 175 V CA -0.723 61.649 62.300 0.119 0.000 0.857 175 V CB 1.417 33.279 31.823 0.066 0.000 0.985 175 V HN 0.730 nan 8.190 nan 0.000 0.443 176 R N 3.904 124.401 120.500 -0.004 0.000 2.221 176 R HA 0.308 4.647 4.340 -0.000 0.000 0.327 176 R C 0.461 176.601 176.300 -0.267 0.000 1.033 176 R CA -0.462 55.456 56.100 -0.304 0.000 0.887 176 R CB 0.639 30.786 30.300 -0.255 0.000 1.057 176 R HN 0.700 nan 8.270 nan 0.000 0.455 177 N N 2.753 121.251 118.700 -0.335 0.000 2.463 177 N HA 0.020 4.760 4.740 -0.000 0.000 0.181 177 N C 1.026 176.420 175.510 -0.193 0.000 1.078 177 N CA 0.957 53.883 53.050 -0.208 0.000 0.902 177 N CB 0.608 38.993 38.487 -0.171 0.000 0.970 177 N HN 0.937 nan 8.380 nan 0.000 0.451 178 G N 1.761 110.398 108.800 -0.271 0.000 2.205 178 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.261 178 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.261 178 G C 0.211 175.010 174.900 -0.169 0.000 0.980 178 G CA 0.686 45.651 45.100 -0.226 0.000 0.632 178 G HN 0.546 nan 8.290 nan 0.000 0.533 179 D N -1.717 118.607 120.400 -0.126 0.000 2.501 179 D HA 0.290 4.929 4.640 -0.000 0.000 0.226 179 D C 0.685 177.087 176.300 0.170 0.000 1.198 179 D CA -0.749 53.272 54.000 0.035 0.000 0.830 179 D CB -0.710 40.098 40.800 0.013 0.000 1.014 179 D HN 0.725 nan 8.370 nan 0.000 0.496 180 W N 0.370 121.539 121.300 -0.220 0.000 3.294 180 W HA -0.207 4.453 4.660 -0.000 0.000 0.333 180 W C -0.174 176.250 176.519 -0.158 0.000 1.285 180 W CA 0.707 57.909 57.345 -0.239 0.000 0.650 180 W CB -2.630 26.630 29.460 -0.334 0.000 2.374 180 W HN 0.304 nan 8.180 nan 0.000 1.248 181 T N -2.998 111.484 114.554 -0.120 0.000 2.900 181 T HA 0.834 5.184 4.350 -0.000 0.000 0.303 181 T C -0.633 173.795 174.700 -0.453 0.000 1.142 181 T CA -0.898 61.144 62.100 -0.097 0.000 1.007 181 T CB 2.354 71.196 68.868 -0.044 0.000 1.156 181 T HN -0.037 nan 8.240 nan 0.000 0.490 182 F N 0.547 120.204 119.950 -0.488 0.000 2.639 182 F HA 0.787 5.314 4.527 -0.000 0.000 0.339 182 F C 0.079 175.376 175.800 -0.839 0.000 1.071 182 F CA -0.769 56.806 58.000 -0.708 0.000 0.994 182 F CB 2.264 40.666 39.000 -0.997 0.000 1.341 182 F HN 0.940 nan 8.300 nan 0.000 0.498 183 Q N -0.438 119.250 119.800 -0.187 0.000 2.472 183 Q HA 0.702 5.042 4.340 -0.000 0.000 0.281 183 Q C -1.668 174.499 176.000 0.278 0.000 0.997 183 Q CA -0.965 54.924 55.803 0.143 0.000 0.828 183 Q CB 2.581 31.373 28.738 0.090 0.000 1.443 183 Q HN 0.653 nan 8.270 nan 0.000 0.390 184 T N 0.794 115.550 114.554 0.337 0.000 2.885 184 T HA 0.556 4.906 4.350 -0.000 0.000 0.322 184 T C -1.927 172.858 174.700 0.141 0.000 1.387 184 T CA -0.591 61.640 62.100 0.217 0.000 1.041 184 T CB 1.373 70.379 68.868 0.229 0.000 1.287 184 T HN 0.567 nan 8.240 nan 0.000 0.491 185 L N 3.347 124.627 121.223 0.095 0.000 2.356 185 L HA 0.748 5.088 4.340 -0.000 0.000 0.277 185 L C -0.893 176.011 176.870 0.055 0.000 0.996 185 L CA -1.100 53.778 54.840 0.064 0.000 0.822 185 L CB 2.138 44.233 42.059 0.061 0.000 1.256 185 L HN 0.390 nan 8.230 nan 0.000 0.413 186 V N 4.490 124.443 119.914 0.065 0.000 2.349 186 V HA 0.434 4.554 4.120 -0.000 0.000 0.284 186 V C 0.018 176.270 176.094 0.264 0.000 1.014 186 V CA -0.300 62.074 62.300 0.123 0.000 0.826 186 V CB 1.603 33.480 31.823 0.090 0.000 1.009 186 V HN 0.729 nan 8.190 nan 0.000 0.431 187 M N 5.489 125.156 119.600 0.112 0.000 2.300 187 M HA 0.584 5.064 4.480 -0.000 0.000 0.348 187 M C -0.846 175.305 176.300 -0.249 0.000 1.151 187 M CA -0.664 54.613 55.300 -0.039 0.000 1.046 187 M CB 1.959 34.491 32.600 -0.114 0.000 1.647 187 M HN 0.466 nan 8.290 nan 0.000 0.451 188 L N 2.850 123.663 121.223 -0.684 0.000 2.307 188 L HA 0.441 4.780 4.340 -0.000 0.000 0.284 188 L C -0.889 175.589 176.870 -0.653 0.000 1.023 188 L CA 0.065 54.375 54.840 -0.883 0.000 0.810 188 L CB 1.334 42.363 42.059 -1.717 0.000 1.231 188 L HN 0.635 nan 8.230 nan 0.000 0.423 189 E N 3.789 123.709 120.200 -0.468 0.000 2.109 189 E HA 0.560 4.910 4.350 -0.000 0.000 0.278 189 E C -0.742 175.656 176.600 -0.337 0.000 0.954 189 E CA -0.469 55.699 56.400 -0.386 0.000 0.779 189 E CB 1.204 30.666 29.700 -0.395 0.000 1.093 189 E HN 0.753 nan 8.360 nan 0.000 0.401 190 T N -1.980 112.401 114.554 -0.288 0.000 2.778 190 T HA 0.579 4.929 4.350 -0.000 0.000 0.293 190 T C -0.384 174.306 174.700 -0.018 0.000 1.144 190 T CA -0.931 61.074 62.100 -0.159 0.000 1.010 190 T CB 1.298 70.018 68.868 -0.246 0.000 1.325 190 T HN 0.237 nan 8.240 nan 0.000 0.515 191 V N -1.731 118.227 119.914 0.074 0.000 2.465 191 V HA 0.537 4.656 4.120 -0.000 0.000 0.263 191 V C -3.132 173.057 176.094 0.159 0.000 0.981 191 V CA -1.923 60.441 62.300 0.107 0.000 0.838 191 V CB -0.359 31.521 31.823 0.095 0.000 1.068 191 V HN 0.738 nan 8.190 nan 0.000 0.458 192 P HA 0.160 nan 4.420 nan 0.000 0.267 192 P C 0.395 177.784 177.300 0.149 0.000 1.195 192 P CA 0.272 63.532 63.100 0.267 0.000 0.773 192 P CB 0.808 32.711 31.700 0.338 0.000 0.837 193 Q N 0.160 120.025 119.800 0.108 0.000 2.622 193 Q HA 0.172 4.511 4.340 -0.000 0.000 0.208 193 Q C 0.717 176.744 176.000 0.045 0.000 0.911 193 Q CA 0.996 56.836 55.803 0.062 0.000 0.893 193 Q CB 0.294 29.055 28.738 0.038 0.000 1.124 193 Q HN 0.455 nan 8.270 nan 0.000 0.634 194 S N -1.591 114.125 115.700 0.027 0.000 6.155 194 S HA 0.145 4.615 4.470 -0.000 0.000 0.106 194 S C 0.897 175.490 174.600 -0.011 0.000 1.181 194 S CA 0.149 58.355 58.200 0.010 0.000 1.352 194 S CB -0.384 62.818 63.200 0.004 0.000 2.017 194 S HN 0.323 nan 8.310 nan 0.000 0.611 195 G N 1.733 110.519 108.800 -0.022 0.000 3.496 195 G HA2 0.341 4.300 3.960 -0.000 0.000 0.273 195 G HA3 0.341 4.300 3.960 -0.000 0.000 0.273 195 G C -0.208 174.657 174.900 -0.058 0.000 1.279 195 G CA -0.040 45.037 45.100 -0.038 0.000 1.041 195 G HN 0.370 nan 8.290 nan 0.000 0.539 196 E N 0.544 120.703 120.200 -0.069 0.000 2.299 196 E HA 0.327 4.677 4.350 -0.000 0.000 0.272 196 E C -0.427 176.046 176.600 -0.213 0.000 1.043 196 E CA -0.195 56.111 56.400 -0.157 0.000 0.895 196 E CB 0.910 30.509 29.700 -0.169 0.000 1.011 196 E HN -0.034 nan 8.360 nan 0.000 0.432 197 V N 6.101 125.882 119.914 -0.222 0.000 2.398 197 V HA 0.262 4.382 4.120 -0.000 0.000 0.286 197 V C -0.814 175.203 176.094 -0.129 0.000 1.026 197 V CA -0.606 61.628 62.300 -0.110 0.000 0.868 197 V CB 0.609 32.419 31.823 -0.023 0.000 0.982 197 V HN 0.608 nan 8.190 nan 0.000 0.443 198 Y N 2.072 122.554 120.300 0.304 0.000 2.387 198 Y HA 0.664 5.214 4.550 -0.000 0.000 0.336 198 Y C 0.689 176.861 175.900 0.453 0.000 1.067 198 Y CA -0.466 57.882 58.100 0.413 0.000 1.114 198 Y CB 2.221 40.960 38.460 0.464 0.000 1.208 198 Y HN 0.551 nan 8.280 nan 0.000 0.458 199 T N 1.911 116.841 114.554 0.627 0.000 2.912 199 T HA 0.280 4.629 4.350 -0.000 0.000 0.299 199 T C -1.515 173.288 174.700 0.172 0.000 1.052 199 T CA -0.611 61.704 62.100 0.359 0.000 0.996 199 T CB 1.272 70.264 68.868 0.207 0.000 1.070 199 T HN 0.741 nan 8.240 nan 0.000 0.465 200 c N 3.912 122.387 118.600 -0.208 0.000 2.281 200 c HA 0.638 5.208 4.570 -0.000 0.000 0.325 200 c C -0.006 173.940 174.090 -0.239 0.000 1.282 200 c CA -0.361 55.612 56.329 -0.592 0.000 1.640 200 c CB -0.241 41.681 42.510 -0.981 0.000 2.288 200 c HN 0.961 nan 8.230 nan 0.000 0.507 201 Q N 4.589 124.319 119.800 -0.115 0.000 2.293 201 Q HA 0.696 5.035 4.340 -0.000 0.000 0.261 201 Q C -1.599 174.346 176.000 -0.092 0.000 0.960 201 Q CA -0.420 55.356 55.803 -0.046 0.000 0.882 201 Q CB 1.627 30.416 28.738 0.086 0.000 1.275 201 Q HN 0.679 nan 8.270 nan 0.000 0.445 202 V N 4.218 124.071 119.914 -0.100 0.000 2.444 202 V HA 0.374 4.494 4.120 -0.000 0.000 0.294 202 V C -0.774 175.276 176.094 -0.074 0.000 1.022 202 V CA -0.645 61.583 62.300 -0.120 0.000 0.850 202 V CB 1.726 33.448 31.823 -0.169 0.000 0.992 202 V HN 0.839 nan 8.190 nan 0.000 0.426 203 E N 3.923 124.089 120.200 -0.057 0.000 2.183 203 E HA 0.618 4.967 4.350 -0.000 0.000 0.271 203 E C -1.094 175.517 176.600 0.018 0.000 0.919 203 E CA -0.635 55.754 56.400 -0.019 0.000 0.781 203 E CB 2.263 31.953 29.700 -0.017 0.000 1.140 203 E HN 0.737 nan 8.360 nan 0.000 0.402 204 H N 3.002 122.018 119.070 -0.091 0.000 3.121 204 H HA 0.089 4.645 4.556 -0.000 0.000 0.337 204 H C -2.325 172.981 175.328 -0.037 0.000 1.198 204 H CA -1.555 54.441 56.048 -0.088 0.000 1.274 204 H CB 2.196 31.879 29.762 -0.132 0.000 1.954 204 H HN 0.278 nan 8.280 nan 0.000 0.531 205 P HA -0.197 nan 4.420 nan 0.000 0.217 205 P C 1.291 178.558 177.300 -0.054 0.000 1.148 205 P CA 1.961 64.920 63.100 -0.234 0.000 0.828 205 P CB 0.081 31.605 31.700 -0.294 0.000 0.783 206 S N -0.875 114.887 115.700 0.103 0.000 2.447 206 S HA -0.061 4.408 4.470 -0.000 0.000 0.233 206 S C 1.094 175.786 174.600 0.155 0.000 1.006 206 S CA 0.300 58.637 58.200 0.229 0.000 0.957 206 S CB -1.232 62.210 63.200 0.403 0.000 0.773 206 S HN 0.070 nan 8.310 nan 0.000 0.507 207 L N 1.259 122.568 121.223 0.143 0.000 2.350 207 L HA 0.318 4.658 4.340 -0.000 0.000 0.275 207 L C 1.768 178.662 176.870 0.040 0.000 1.099 207 L CA -0.133 54.753 54.840 0.077 0.000 0.808 207 L CB 1.079 43.176 42.059 0.063 0.000 1.149 207 L HN 0.164 nan 8.230 nan 0.000 0.442 208 T N -0.854 113.717 114.554 0.029 0.000 3.051 208 T HA 0.059 4.409 4.350 -0.000 0.000 0.255 208 T C 0.165 174.869 174.700 0.007 0.000 1.085 208 T CA 0.561 62.671 62.100 0.017 0.000 1.109 208 T CB 0.026 68.903 68.868 0.016 0.000 0.921 208 T HN 0.577 nan 8.240 nan 0.000 0.488 209 D N 0.744 121.147 120.400 0.006 0.000 2.756 209 D HA 0.467 5.107 4.640 -0.000 0.000 0.226 209 D C -2.764 173.530 176.300 -0.010 0.000 1.186 209 D CA -1.498 52.499 54.000 -0.005 0.000 0.845 209 D CB 2.052 42.846 40.800 -0.009 0.000 1.610 209 D HN 0.003 nan 8.370 nan 0.000 0.465 210 P HA 0.082 nan 4.420 nan 0.000 0.269 210 P C -0.685 176.594 177.300 -0.035 0.000 1.211 210 P CA -0.262 62.821 63.100 -0.029 0.000 0.781 210 P CB 0.612 32.289 31.700 -0.039 0.000 0.877 211 V N 1.881 121.767 119.914 -0.046 0.000 2.417 211 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 211 V C 0.262 176.318 176.094 -0.064 0.000 1.024 211 V CA -0.281 61.990 62.300 -0.049 0.000 0.861 211 V CB 1.488 33.280 31.823 -0.052 0.000 0.985 211 V HN 0.730 nan 8.190 nan 0.000 0.436 212 T N 2.241 116.763 114.554 -0.053 0.000 2.856 212 T HA 0.831 5.181 4.350 -0.000 0.000 0.283 212 T C -0.935 173.748 174.700 -0.029 0.000 1.008 212 T CA -0.757 61.310 62.100 -0.055 0.000 0.997 212 T CB 1.872 70.705 68.868 -0.058 0.000 0.992 212 T HN 0.297 nan 8.240 nan 0.000 0.454 213 V N 2.607 122.506 119.914 -0.025 0.000 2.569 213 V HA 0.435 4.555 4.120 -0.000 0.000 0.301 213 V C -0.294 175.856 176.094 0.093 0.000 1.044 213 V CA -0.811 61.504 62.300 0.026 0.000 0.874 213 V CB 1.748 33.577 31.823 0.011 0.000 1.002 213 V HN 1.009 nan 8.190 nan 0.000 0.424 214 E N 2.600 122.886 120.200 0.144 0.000 2.250 214 E HA 0.598 4.947 4.350 -0.000 0.000 0.265 214 E C -1.215 175.601 176.600 0.360 0.000 1.033 214 E CA -0.510 56.029 56.400 0.231 0.000 0.888 214 E CB 2.569 32.357 29.700 0.145 0.000 1.151 214 E HN 0.610 nan 8.360 nan 0.000 0.412 215 W N 0.000 121.432 121.300 0.220 0.000 2.388 215 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 215 W CA 0.000 57.479 57.345 0.223 0.000 1.226 215 W CB 0.000 29.621 29.460 0.268 0.000 1.126 215 W HN 0.000 nan 8.180 nan 0.000 0.535