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 2qez_1_B DATA FIRST_RESID 2 DATA SEQUENCE ILKTNLFGHT YQFKSITDVL AKANEEKSGD RLAGVAAESA EERVAAKVVL DATA SEQUENCE SKXTLGDLRN NPVVPYETDE VTRIIQDQVN DRIHDSIKNW TVEELREWIL DATA SEQUENCE DHKTTDADIK RVARGLTSEI IAAVTKLXSN LDLIYGAKKI RVIAHANTTI DATA SEQUENCE GLPGTFSARL QPNHPTDDPD GILASLXEGL TYGIGDAVIG LNPVDDSTDS DATA SEQUENCE VVRLLNKFEE FRSKWDVPTQ TCVLAHVKTQ XEAXRRGAPT GLVFQSIAGS DATA SEQUENCE EKGNTAFGFD GATIEEARQL ALQSGAATGP NVXYFETGXX XXXXXXXXFG DATA SEQUENCE VDQVTXEARC YGFAKKFDPF LVNTVVGFIX XXXLYDSKQV IRAGLEDHFX DATA SEQUENCE GKLTGISXGC DVCYTNHXKA DQNDVENLSV LLTAAGCNFI XGIPHXXDVX DATA SEQUENCE LNYQTTGYHE TATLRELFGL KPIKEFDQWX EKXGFSENGK LTSRAGDASI DATA SEQUENCE FL 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.170 176.117 0.088 0.000 1.063 2 I CA 0.000 61.340 61.300 0.066 0.000 1.566 2 I CB 0.000 38.038 38.000 0.064 0.000 1.214 3 L N 3.894 125.187 121.223 0.117 0.000 3.017 3 L HA 0.379 4.719 4.340 0.000 0.000 0.255 3 L C 0.663 177.709 176.870 0.293 0.000 1.247 3 L CA -0.117 54.834 54.840 0.185 0.000 1.038 3 L CB -0.285 41.880 42.059 0.176 0.000 1.380 3 L HN 0.811 nan 8.230 nan 0.000 0.548 4 K N -1.165 119.368 120.400 0.222 0.000 2.512 4 K HA 0.766 5.086 4.320 0.000 0.000 0.263 4 K C -0.902 175.819 176.600 0.202 0.000 0.966 4 K CA -0.696 55.725 56.287 0.223 0.000 0.851 4 K CB 2.751 35.322 32.500 0.119 0.000 1.395 4 K HN -0.213 nan 8.250 nan 0.000 0.440 5 T N -0.571 114.121 114.554 0.230 0.000 3.097 5 T HA 0.367 4.717 4.350 0.000 0.000 0.332 5 T C -1.578 173.253 174.700 0.219 0.000 1.269 5 T CA -0.328 61.890 62.100 0.197 0.000 1.076 5 T CB 0.882 69.867 68.868 0.195 0.000 1.209 5 T HN 0.807 nan 8.240 nan 0.000 0.474 6 N N 2.188 120.978 118.700 0.151 0.000 2.415 6 N HA 0.517 5.257 4.740 0.000 0.000 0.250 6 N C -0.319 175.296 175.510 0.176 0.000 1.127 6 N CA -0.099 53.036 53.050 0.141 0.000 0.945 6 N CB 0.728 39.260 38.487 0.074 0.000 1.196 6 N HN 0.593 nan 8.380 nan 0.000 0.499 7 L N 2.879 124.271 121.223 0.282 0.000 2.319 7 L HA 0.719 5.059 4.340 0.000 0.000 0.281 7 L C 1.090 178.112 176.870 0.253 0.000 1.005 7 L CA 0.088 55.082 54.840 0.257 0.000 0.828 7 L CB -1.014 41.198 42.059 0.254 0.000 1.227 7 L HN 1.880 nan 8.230 nan 0.000 0.415 8 F N 2.436 122.477 119.950 0.152 0.000 3.067 8 F HA 0.075 4.602 4.527 0.000 0.000 0.279 8 F C 1.874 177.747 175.800 0.122 0.000 0.945 8 F CA 1.142 59.215 58.000 0.121 0.000 0.948 8 F CB -1.949 37.122 39.000 0.118 0.000 0.898 8 F HN 2.472 nan 8.300 nan 0.000 0.746 9 G N -2.447 106.415 108.800 0.103 0.000 2.579 9 G HA2 -0.104 3.856 3.960 0.000 0.000 0.222 9 G HA3 -0.104 3.856 3.960 0.000 0.000 0.222 9 G C 0.157 175.089 174.900 0.054 0.000 1.201 9 G CA 0.827 45.967 45.100 0.067 0.000 0.710 9 G HN 2.403 nan 8.290 nan 0.000 0.516 10 H N 1.920 120.987 119.070 -0.005 0.000 2.615 10 H HA 0.561 5.117 4.556 0.000 0.000 0.363 10 H C -0.490 174.752 175.328 -0.143 0.000 1.148 10 H CA 1.327 57.294 56.048 -0.136 0.000 1.401 10 H CB 0.812 30.412 29.762 -0.270 0.000 1.461 10 H HN 0.158 nan 8.280 nan 0.000 0.588 11 T N 5.983 120.349 114.554 -0.314 0.000 2.788 11 T HA 0.218 4.568 4.350 0.000 0.000 0.296 11 T C -0.776 173.875 174.700 -0.082 0.000 1.009 11 T CA -0.372 61.671 62.100 -0.095 0.000 0.949 11 T CB -0.305 68.482 68.868 -0.134 0.000 0.946 11 T HN 0.326 nan 8.240 nan 0.000 0.453 12 Y N 2.582 122.959 120.300 0.127 0.000 2.326 12 Y HA 0.507 5.057 4.550 0.000 0.000 0.337 12 Y C 0.534 176.317 175.900 -0.195 0.000 1.023 12 Y CA -0.850 57.212 58.100 -0.063 0.000 1.143 12 Y CB 1.172 39.569 38.460 -0.107 0.000 1.183 12 Y HN 0.437 nan 8.280 nan 0.000 0.485 13 Q N 3.112 122.786 119.800 -0.210 0.000 2.333 13 Q HA 0.545 4.885 4.340 0.000 0.000 0.267 13 Q C -2.062 173.706 176.000 -0.386 0.000 1.012 13 Q CA -0.522 55.181 55.803 -0.165 0.000 0.824 13 Q CB 0.840 29.537 28.738 -0.068 0.000 1.290 13 Q HN 0.516 nan 8.270 nan 0.000 0.449 14 F N 1.382 121.381 119.950 0.082 0.000 2.458 14 F HA 0.373 4.900 4.527 0.000 0.000 0.330 14 F C 1.343 177.170 175.800 0.045 0.000 1.082 14 F CA -0.737 57.301 58.000 0.063 0.000 0.995 14 F CB 1.735 40.768 39.000 0.054 0.000 1.170 14 F HN 0.473 nan 8.300 nan 0.000 0.478 15 K N 0.241 120.762 120.400 0.201 0.000 2.097 15 K HA 0.053 4.373 4.320 0.000 0.000 0.205 15 K C 0.498 177.162 176.600 0.108 0.000 1.050 15 K CA 1.169 57.526 56.287 0.116 0.000 0.938 15 K CB -0.453 32.101 32.500 0.089 0.000 0.718 15 K HN 0.827 nan 8.250 nan 0.000 0.442 16 S N -2.610 113.166 115.700 0.126 0.000 2.655 16 S HA 0.406 4.876 4.470 0.000 0.000 0.266 16 S C 0.738 175.377 174.600 0.065 0.000 1.149 16 S CA -0.660 57.589 58.200 0.082 0.000 0.818 16 S CB 0.181 63.414 63.200 0.055 0.000 1.130 16 S HN -0.003 nan 8.310 nan 0.000 0.476 17 I N 1.386 121.978 120.570 0.036 0.000 2.127 17 I HA -0.198 3.972 4.170 0.000 0.000 0.241 17 I C 2.660 178.777 176.117 -0.001 0.000 1.075 17 I CA 2.019 63.325 61.300 0.010 0.000 1.334 17 I CB -0.866 37.141 38.000 0.011 0.000 1.040 17 I HN 0.836 nan 8.210 nan 0.000 0.405 18 T N -0.222 114.339 114.554 0.011 0.000 2.721 18 T HA -0.289 4.061 4.350 0.000 0.000 0.268 18 T C 1.540 176.247 174.700 0.011 0.000 1.038 18 T CA 2.066 64.170 62.100 0.007 0.000 1.145 18 T CB -0.419 68.456 68.868 0.012 0.000 0.858 18 T HN 0.387 nan 8.240 nan 0.000 0.459 19 D N 0.488 120.911 120.400 0.039 0.000 2.123 19 D HA -0.056 4.584 4.640 0.000 0.000 0.200 19 D C 2.126 178.441 176.300 0.023 0.000 0.976 19 D CA 0.560 54.608 54.000 0.080 0.000 0.831 19 D CB -0.314 40.587 40.800 0.167 0.000 0.974 19 D HN 0.201 nan 8.370 nan 0.000 0.469 20 V N 0.653 120.519 119.914 -0.079 0.000 2.295 20 V HA -0.207 3.913 4.120 0.000 0.000 0.246 20 V C 2.723 178.690 176.094 -0.211 0.000 1.049 20 V CA 1.168 63.266 62.300 -0.335 0.000 1.024 20 V CB -0.509 31.111 31.823 -0.338 0.000 0.648 20 V HN 0.296 nan 8.190 nan 0.000 0.447 21 L N 0.002 121.161 121.223 -0.106 0.000 2.012 21 L HA -0.223 4.117 4.340 0.000 0.000 0.210 21 L C 2.705 179.543 176.870 -0.053 0.000 1.073 21 L CA 1.823 56.622 54.840 -0.067 0.000 0.748 21 L CB -0.735 41.303 42.059 -0.035 0.000 0.891 21 L HN 0.389 nan 8.230 nan 0.000 0.431 22 A N -0.295 122.505 122.820 -0.034 0.000 1.898 22 A HA -0.179 4.142 4.320 0.000 0.000 0.216 22 A C 2.278 179.854 177.584 -0.013 0.000 1.181 22 A CA 1.434 53.463 52.037 -0.014 0.000 0.620 22 A CB -0.260 18.745 19.000 0.007 0.000 0.819 22 A HN 0.313 nan 8.150 nan 0.000 0.442 23 K N -0.352 120.037 120.400 -0.018 0.000 2.296 23 K HA 0.124 4.444 4.320 0.000 0.000 0.200 23 K C 2.081 178.651 176.600 -0.049 0.000 1.048 23 K CA 0.721 57.011 56.287 0.005 0.000 0.966 23 K CB -0.161 32.409 32.500 0.117 0.000 0.754 23 K HN 0.421 nan 8.250 nan 0.000 0.466 24 A N 1.704 124.460 122.820 -0.106 0.000 2.015 24 A HA -0.083 4.237 4.320 0.000 0.000 0.219 24 A C 0.855 178.408 177.584 -0.051 0.000 1.163 24 A CA 0.628 52.606 52.037 -0.100 0.000 0.646 24 A CB -0.293 18.635 19.000 -0.119 0.000 0.806 24 A HN 0.214 nan 8.150 nan 0.000 0.448 25 N N 1.215 119.895 118.700 -0.033 0.000 2.344 25 N HA 0.042 4.782 4.740 0.000 0.000 0.236 25 N C 0.261 175.765 175.510 -0.009 0.000 1.279 25 N CA 0.200 53.241 53.050 -0.015 0.000 0.882 25 N CB 0.256 38.738 38.487 -0.009 0.000 1.110 25 N HN 0.366 nan 8.380 nan 0.000 0.436 26 E N 0.623 120.823 120.200 -0.001 0.000 2.421 26 E HA -0.021 4.329 4.350 0.000 0.000 0.253 26 E C -0.094 176.512 176.600 0.011 0.000 1.277 26 E CA -0.281 56.123 56.400 0.006 0.000 0.968 26 E CB 0.276 29.983 29.700 0.012 0.000 1.040 26 E HN 0.402 nan 8.360 nan 0.000 0.512 27 E N 1.298 121.509 120.200 0.019 0.000 2.415 27 E HA -0.037 4.313 4.350 0.000 0.000 0.260 27 E C -0.965 175.651 176.600 0.026 0.000 1.016 27 E CA 0.558 56.974 56.400 0.025 0.000 0.924 27 E CB 0.099 29.820 29.700 0.036 0.000 0.961 27 E HN 0.144 nan 8.360 nan 0.000 0.459 28 K N 3.943 124.354 120.400 0.017 0.000 2.545 28 K HA 0.348 4.668 4.320 0.000 0.000 0.252 28 K C 0.915 177.516 176.600 0.001 0.000 0.948 28 K CA 0.087 56.376 56.287 0.003 0.000 0.827 28 K CB 1.650 34.145 32.500 -0.010 0.000 1.128 28 K HN 0.555 nan 8.250 nan 0.000 0.429 29 S N 2.836 118.534 115.700 -0.004 0.000 2.378 29 S HA -0.220 4.250 4.470 0.000 0.000 0.229 29 S C 1.847 176.437 174.600 -0.017 0.000 1.052 29 S CA 2.506 60.703 58.200 -0.004 0.000 1.084 29 S CB -0.659 62.520 63.200 -0.034 0.000 0.950 29 S HN 0.779 nan 8.310 nan 0.000 0.440 30 G N 0.729 109.507 108.800 -0.037 0.000 2.418 30 G HA2 -0.125 3.835 3.960 0.000 0.000 0.217 30 G HA3 -0.125 3.835 3.960 0.000 0.000 0.217 30 G C 1.232 176.120 174.900 -0.020 0.000 1.158 30 G CA 1.227 46.307 45.100 -0.033 0.000 0.771 30 G HN 0.516 nan 8.290 nan 0.000 0.545 31 D N 0.210 120.601 120.400 -0.015 0.000 2.117 31 D HA -0.065 4.575 4.640 0.000 0.000 0.198 31 D C 2.505 178.806 176.300 0.002 0.000 0.982 31 D CA 0.826 54.822 54.000 -0.007 0.000 0.828 31 D CB -0.171 40.626 40.800 -0.004 0.000 0.967 31 D HN 0.161 nan 8.370 nan 0.000 0.464 32 R N 1.070 121.574 120.500 0.006 0.000 2.088 32 R HA -0.108 4.232 4.340 0.000 0.000 0.232 32 R C 2.209 178.514 176.300 0.010 0.000 1.136 32 R CA 1.214 57.322 56.100 0.013 0.000 0.926 32 R CB -1.257 29.055 30.300 0.019 0.000 0.837 32 R HN 0.182 nan 8.270 nan 0.000 0.429 33 L N 0.093 121.320 121.223 0.005 0.000 2.447 33 L HA 0.161 4.501 4.340 0.000 0.000 0.225 33 L C 1.898 178.767 176.870 -0.002 0.000 1.148 33 L CA 1.809 56.651 54.840 0.003 0.000 0.808 33 L CB -1.062 40.996 42.059 -0.002 0.000 0.928 33 L HN 0.576 nan 8.230 nan 0.000 0.448 34 A N -2.445 120.373 122.820 -0.003 0.000 2.303 34 A HA 0.509 4.829 4.320 0.000 0.000 0.217 34 A C 2.097 179.681 177.584 0.000 0.000 1.205 34 A CA 0.787 52.821 52.037 -0.006 0.000 0.875 34 A CB -0.124 18.869 19.000 -0.011 0.000 0.910 34 A HN 1.490 nan 8.150 nan 0.000 0.501 35 G N -0.955 107.848 108.800 0.006 0.000 2.217 35 G HA2 -0.298 3.662 3.960 0.000 0.000 0.246 35 G HA3 -0.298 3.662 3.960 0.000 0.000 0.246 35 G C 1.256 176.167 174.900 0.019 0.000 0.990 35 G CA 0.860 45.968 45.100 0.012 0.000 0.627 35 G HN 1.492 nan 8.290 nan 0.000 0.522 36 V N -1.260 118.664 119.914 0.017 0.000 3.306 36 V HA 0.678 4.798 4.120 0.000 0.000 0.264 36 V C 1.748 177.862 176.094 0.034 0.000 1.149 36 V CA 1.146 63.461 62.300 0.026 0.000 1.143 36 V CB -0.606 31.227 31.823 0.016 0.000 0.767 36 V HN 1.738 nan 8.190 nan 0.000 0.476 37 A N 0.997 123.834 122.820 0.028 0.000 2.455 37 A HA 0.645 4.965 4.320 0.000 0.000 0.244 37 A C 0.888 178.501 177.584 0.048 0.000 1.099 37 A CA 0.304 52.360 52.037 0.031 0.000 0.786 37 A CB -0.322 18.692 19.000 0.023 0.000 1.051 37 A HN 1.344 nan 8.150 nan 0.000 0.508 38 A N -0.543 122.306 122.820 0.048 0.000 2.445 38 A HA 0.372 4.692 4.320 0.000 0.000 0.242 38 A C 0.797 178.411 177.584 0.050 0.000 1.075 38 A CA 0.224 52.300 52.037 0.065 0.000 0.777 38 A CB -0.073 18.955 19.000 0.047 0.000 1.013 38 A HN 0.869 nan 8.150 nan 0.000 0.493 39 E N 0.321 120.556 120.200 0.057 0.000 2.230 39 E HA 0.010 4.360 4.350 0.000 0.000 0.192 39 E C 0.517 177.136 176.600 0.032 0.000 0.987 39 E CA 1.111 57.536 56.400 0.042 0.000 0.841 39 E CB 0.058 29.784 29.700 0.044 0.000 0.783 39 E HN 0.780 nan 8.360 nan 0.000 0.481 40 S N -1.477 114.239 115.700 0.028 0.000 2.705 40 S HA 0.612 5.082 4.470 0.000 0.000 0.280 40 S C 0.583 175.180 174.600 -0.005 0.000 1.174 40 S CA -0.438 57.771 58.200 0.015 0.000 0.823 40 S CB 1.369 64.583 63.200 0.024 0.000 1.162 40 S HN -0.005 nan 8.310 nan 0.000 0.487 41 A N 0.309 123.124 122.820 -0.008 0.000 1.968 41 A HA 0.091 4.411 4.320 0.000 0.000 0.217 41 A C 1.717 179.269 177.584 -0.053 0.000 1.169 41 A CA 1.464 53.489 52.037 -0.020 0.000 0.638 41 A CB -1.031 17.964 19.000 -0.008 0.000 0.812 41 A HN 0.808 nan 8.150 nan 0.000 0.446 42 E N -0.124 120.040 120.200 -0.059 0.000 2.106 42 E HA -0.139 4.211 4.350 0.000 0.000 0.192 42 E C 1.874 178.246 176.600 -0.381 0.000 0.984 42 E CA 1.264 57.593 56.400 -0.118 0.000 0.806 42 E CB -0.172 29.534 29.700 0.010 0.000 0.750 42 E HN 0.794 nan 8.360 nan 0.000 0.458 43 E N 0.483 120.471 120.200 -0.354 0.000 2.208 43 E HA -0.145 4.205 4.350 0.000 0.000 0.193 43 E C 2.091 178.612 176.600 -0.132 0.000 0.988 43 E CA 0.381 56.513 56.400 -0.447 0.000 0.828 43 E CB 0.141 29.794 29.700 -0.079 0.000 0.763 43 E HN 0.065 nan 8.360 nan 0.000 0.478 44 R N 0.177 120.626 120.500 -0.086 0.000 2.070 44 R HA -0.126 4.214 4.340 0.000 0.000 0.232 44 R C 2.299 178.552 176.300 -0.079 0.000 1.138 44 R CA 1.579 57.650 56.100 -0.049 0.000 0.936 44 R CB -0.308 29.971 30.300 -0.035 0.000 0.839 44 R HN 0.090 nan 8.270 nan 0.000 0.429 45 V N 1.312 121.169 119.914 -0.095 0.000 2.324 45 V HA -0.297 3.823 4.120 0.000 0.000 0.250 45 V C 2.497 178.538 176.094 -0.089 0.000 1.060 45 V CA 2.033 64.284 62.300 -0.082 0.000 1.042 45 V CB -0.841 30.939 31.823 -0.070 0.000 0.650 45 V HN 0.562 nan 8.190 nan 0.000 0.450 46 A N -0.159 122.575 122.820 -0.143 0.000 1.902 46 A HA -0.100 4.220 4.320 0.000 0.000 0.217 46 A C 2.449 180.040 177.584 0.012 0.000 1.181 46 A CA 2.068 54.077 52.037 -0.046 0.000 0.623 46 A CB -0.782 18.082 19.000 -0.226 0.000 0.818 46 A HN 0.585 nan 8.150 nan 0.000 0.443 47 A N -0.057 122.696 122.820 -0.111 0.000 1.883 47 A HA -0.191 4.129 4.320 0.000 0.000 0.217 47 A C 2.121 179.521 177.584 -0.306 0.000 1.186 47 A CA 1.884 53.595 52.037 -0.544 0.000 0.624 47 A CB -0.470 18.259 19.000 -0.451 0.000 0.822 47 A HN 0.547 nan 8.150 nan 0.000 0.444 48 K N -0.508 119.796 120.400 -0.162 0.000 2.097 48 K HA -0.062 4.258 4.320 0.000 0.000 0.206 48 K C 1.876 178.433 176.600 -0.071 0.000 1.049 48 K CA 1.374 57.601 56.287 -0.100 0.000 0.933 48 K CB -0.352 32.109 32.500 -0.065 0.000 0.717 48 K HN 0.321 nan 8.250 nan 0.000 0.442 49 V N 0.997 120.879 119.914 -0.053 0.000 2.358 49 V HA -0.208 3.912 4.120 0.000 0.000 0.246 49 V C 2.264 178.350 176.094 -0.013 0.000 1.047 49 V CA 1.426 63.716 62.300 -0.016 0.000 1.035 49 V CB -0.276 31.555 31.823 0.013 0.000 0.658 49 V HN 0.073 nan 8.190 nan 0.000 0.452 50 V N -0.295 119.599 119.914 -0.033 0.000 2.343 50 V HA -0.234 3.886 4.120 0.000 0.000 0.247 50 V C 2.364 178.428 176.094 -0.049 0.000 1.051 50 V CA 1.995 64.280 62.300 -0.026 0.000 1.036 50 V CB -0.573 31.215 31.823 -0.057 0.000 0.654 50 V HN 0.492 nan 8.190 nan 0.000 0.451 51 L N 1.137 122.305 121.223 -0.092 0.000 2.056 51 L HA -0.133 4.207 4.340 0.000 0.000 0.207 51 L C 2.760 179.618 176.870 -0.020 0.000 1.078 51 L CA 2.424 57.225 54.840 -0.066 0.000 0.749 51 L CB -0.812 41.192 42.059 -0.091 0.000 0.901 51 L HN 0.511 nan 8.230 nan 0.000 0.433 52 S N -0.443 115.247 115.700 -0.016 0.000 2.400 52 S HA -0.094 4.376 4.470 0.000 0.000 0.232 52 S C 1.344 175.954 174.600 0.017 0.000 1.025 52 S CA 1.072 59.275 58.200 0.005 0.000 0.993 52 S CB -0.940 62.261 63.200 0.001 0.000 0.808 52 S HN 0.547 nan 8.310 nan 0.000 0.478 56 L N 1.035 122.304 121.223 0.077 0.000 2.156 56 L HA 0.201 4.541 4.340 0.000 0.000 0.208 56 L C 2.950 179.904 176.870 0.140 0.000 1.095 56 L CA 1.616 56.508 54.840 0.087 0.000 0.770 56 L CB -1.065 41.017 42.059 0.038 0.000 0.914 56 L HN 0.987 nan 8.230 nan 0.000 0.439 57 G N 0.264 109.118 108.800 0.089 0.000 2.446 57 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 57 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 57 G C 1.131 176.098 174.900 0.113 0.000 1.168 57 G CA 0.969 46.164 45.100 0.160 0.000 0.771 57 G HN 0.289 nan 8.290 nan 0.000 0.551 58 D N 0.522 120.963 120.400 0.068 0.000 2.123 58 D HA -0.081 4.559 4.640 0.000 0.000 0.196 58 D C 2.633 178.957 176.300 0.040 0.000 0.992 58 D CA 0.640 54.668 54.000 0.047 0.000 0.833 58 D CB -0.297 40.527 40.800 0.039 0.000 0.954 58 D HN 0.324 nan 8.370 nan 0.000 0.455 59 L N 0.269 121.520 121.223 0.047 0.000 2.109 59 L HA -0.067 4.274 4.340 0.000 0.000 0.207 59 L C 2.611 179.491 176.870 0.017 0.000 1.086 59 L CA 0.622 55.482 54.840 0.033 0.000 0.760 59 L CB -0.288 41.795 42.059 0.041 0.000 0.910 59 L HN -0.060 nan 8.230 nan 0.000 0.437 60 R N 0.866 121.377 120.500 0.018 0.000 2.073 60 R HA -0.137 4.203 4.340 0.000 0.000 0.234 60 R C 1.680 177.940 176.300 -0.067 0.000 1.134 60 R CA 1.631 57.687 56.100 -0.073 0.000 0.952 60 R CB -0.479 29.673 30.300 -0.247 0.000 0.850 60 R HN 0.409 nan 8.270 nan 0.000 0.433 61 N N 1.103 119.786 118.700 -0.029 0.000 2.550 61 N HA -0.062 4.678 4.740 0.000 0.000 0.186 61 N C -0.176 175.330 175.510 -0.006 0.000 1.110 61 N CA 0.538 53.573 53.050 -0.024 0.000 0.912 61 N CB -0.001 38.484 38.487 -0.003 0.000 0.968 61 N HN 0.235 nan 8.380 nan 0.000 0.448 62 N N 1.288 119.990 118.700 0.004 0.000 2.735 62 N HA 0.183 4.923 4.740 0.000 0.000 0.312 62 N C -2.680 172.838 175.510 0.013 0.000 1.843 62 N CA -0.854 52.203 53.050 0.011 0.000 0.945 62 N CB 1.423 39.919 38.487 0.015 0.000 1.299 62 N HN 0.136 nan 8.380 nan 0.000 0.489 63 P HA -0.038 nan 4.420 nan 0.000 0.265 63 P C 1.607 178.914 177.300 0.012 0.000 1.193 63 P CA -0.099 63.011 63.100 0.017 0.000 0.765 63 P CB 1.057 32.778 31.700 0.034 0.000 0.823 64 V N 1.765 121.681 119.914 0.003 0.000 2.660 64 V HA -0.118 4.003 4.120 0.000 0.000 0.257 64 V C 0.721 176.812 176.094 -0.006 0.000 1.088 64 V CA 1.278 63.577 62.300 -0.003 0.000 1.106 64 V CB -0.853 30.963 31.823 -0.010 0.000 0.686 64 V HN 0.251 nan 8.190 nan 0.000 0.481 65 V N 1.262 121.171 119.914 -0.008 0.000 2.588 65 V HA 0.519 4.639 4.120 0.000 0.000 0.304 65 V C -2.585 173.511 176.094 0.002 0.000 1.042 65 V CA -2.026 60.266 62.300 -0.014 0.000 0.877 65 V CB 1.605 33.407 31.823 -0.034 0.000 0.996 65 V HN 0.182 nan 8.190 nan 0.000 0.425 66 P HA 0.131 nan 4.420 nan 0.000 0.272 66 P C 0.128 177.466 177.300 0.063 0.000 1.223 66 P CA -0.052 63.075 63.100 0.045 0.000 0.784 66 P CB 0.705 32.428 31.700 0.039 0.000 0.923 67 Y N 2.198 122.488 120.300 -0.017 0.000 2.114 67 Y HA -0.274 4.276 4.550 0.000 0.000 0.284 67 Y C 2.678 178.570 175.900 -0.012 0.000 1.143 67 Y CA 2.922 61.013 58.100 -0.015 0.000 1.135 67 Y CB -1.058 37.391 38.460 -0.019 0.000 0.980 67 Y HN 0.439 nan 8.280 nan 0.000 0.499 68 E N -0.978 119.366 120.200 0.240 0.000 2.204 68 E HA -0.158 4.192 4.350 0.000 0.000 0.195 68 E C 1.971 178.589 176.600 0.029 0.000 0.990 68 E CA 1.924 58.412 56.400 0.146 0.000 0.821 68 E CB -1.282 28.486 29.700 0.114 0.000 0.750 68 E HN 0.602 nan 8.360 nan 0.000 0.477 69 T N -0.553 114.003 114.554 0.003 0.000 3.033 69 T HA 0.147 4.497 4.350 0.000 0.000 0.248 69 T C 0.372 175.035 174.700 -0.062 0.000 1.040 69 T CA 0.647 62.732 62.100 -0.026 0.000 1.133 69 T CB 0.096 68.954 68.868 -0.017 0.000 0.895 69 T HN 0.468 nan 8.240 nan 0.000 0.465 70 D N 0.643 120.991 120.400 -0.086 0.000 2.217 70 D HA 0.240 4.880 4.640 0.000 0.000 0.243 70 D C 0.863 177.071 176.300 -0.153 0.000 1.054 70 D CA -0.344 53.593 54.000 -0.106 0.000 0.838 70 D CB 1.525 42.272 40.800 -0.087 0.000 1.162 70 D HN 0.029 nan 8.370 nan 0.000 0.472 71 E N 2.288 122.415 120.200 -0.123 0.000 2.107 71 E HA -0.109 4.241 4.350 0.000 0.000 0.191 71 E C 1.550 178.120 176.600 -0.049 0.000 0.982 71 E CA 0.663 57.003 56.400 -0.100 0.000 0.809 71 E CB 0.311 29.991 29.700 -0.032 0.000 0.756 71 E HN 0.409 nan 8.360 nan 0.000 0.459 72 V N 0.875 120.767 119.914 -0.038 0.000 2.490 72 V HA -0.228 3.892 4.120 0.000 0.000 0.250 72 V C 2.294 178.392 176.094 0.007 0.000 1.061 72 V CA 2.055 64.375 62.300 0.033 0.000 1.064 72 V CB -0.628 31.134 31.823 -0.101 0.000 0.670 72 V HN 0.338 nan 8.190 nan 0.000 0.461 73 T N -0.367 114.149 114.554 -0.064 0.000 2.777 73 T HA -0.136 4.214 4.350 0.000 0.000 0.266 73 T C 2.086 176.722 174.700 -0.106 0.000 1.040 73 T CA 1.281 63.346 62.100 -0.059 0.000 1.141 73 T CB -0.183 68.653 68.868 -0.053 0.000 0.868 73 T HN 0.443 nan 8.240 nan 0.000 0.444 74 R N 0.453 120.766 120.500 -0.311 0.000 2.081 74 R HA 0.043 4.383 4.340 0.000 0.000 0.235 74 R C 2.457 178.685 176.300 -0.120 0.000 1.131 74 R CA 1.162 56.975 56.100 -0.479 0.000 0.960 74 R CB -0.590 29.263 30.300 -0.745 0.000 0.856 74 R HN 0.382 nan 8.270 nan 0.000 0.436 75 I N 0.887 121.423 120.570 -0.056 0.000 2.151 75 I HA -0.331 3.839 4.170 0.000 0.000 0.243 75 I C 2.357 178.463 176.117 -0.019 0.000 1.080 75 I CA 1.543 62.832 61.300 -0.018 0.000 1.339 75 I CB -0.295 37.744 38.000 0.064 0.000 1.039 75 I HN 0.133 nan 8.210 nan 0.000 0.409 76 I N 0.034 120.613 120.570 0.016 0.000 2.163 76 I HA -0.311 3.859 4.170 0.000 0.000 0.243 76 I C 2.640 178.763 176.117 0.009 0.000 1.085 76 I CA 1.360 62.670 61.300 0.016 0.000 1.347 76 I CB -0.403 37.614 38.000 0.029 0.000 1.044 76 I HN 0.323 nan 8.210 nan 0.000 0.408 77 Q N 0.123 119.949 119.800 0.042 0.000 2.172 77 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 77 Q C 1.614 177.649 176.000 0.058 0.000 0.964 77 Q CA 1.174 57.016 55.803 0.065 0.000 0.855 77 Q CB -0.303 28.552 28.738 0.195 0.000 0.918 77 Q HN 0.500 nan 8.270 nan 0.000 0.444 78 D N 0.804 121.250 120.400 0.077 0.000 2.312 78 D HA -0.094 4.546 4.640 0.000 0.000 0.211 78 D C 1.558 177.853 176.300 -0.009 0.000 0.964 78 D CA 0.692 54.721 54.000 0.048 0.000 0.877 78 D CB 0.045 40.874 40.800 0.049 0.000 0.924 78 D HN 0.308 nan 8.370 nan 0.000 0.515 79 Q N -0.053 119.730 119.800 -0.029 0.000 2.378 79 Q HA 0.034 4.374 4.340 0.000 0.000 0.205 79 Q C 0.286 176.262 176.000 -0.040 0.000 0.954 79 Q CA 0.095 55.869 55.803 -0.048 0.000 0.901 79 Q CB 0.641 29.343 28.738 -0.061 0.000 0.981 79 Q HN 0.091 nan 8.270 nan 0.000 0.483 80 V N 2.760 122.651 119.914 -0.039 0.000 2.655 80 V HA -0.050 4.070 4.120 0.000 0.000 0.300 80 V C 0.385 176.455 176.094 -0.039 0.000 1.044 80 V CA -0.205 62.065 62.300 -0.051 0.000 1.095 80 V CB 0.745 32.512 31.823 -0.094 0.000 0.952 80 V HN 0.267 nan 8.190 nan 0.000 0.485 81 N N 3.753 122.436 118.700 -0.029 0.000 2.420 81 N HA 0.091 4.831 4.740 0.000 0.000 0.249 81 N C 0.537 176.046 175.510 -0.002 0.000 1.033 81 N CA -0.279 52.758 53.050 -0.021 0.000 0.944 81 N CB 1.321 39.794 38.487 -0.023 0.000 1.113 81 N HN 0.584 nan 8.380 nan 0.000 0.502 82 D N 2.910 123.307 120.400 -0.005 0.000 2.178 82 D HA -0.148 4.492 4.640 0.000 0.000 0.201 82 D C 1.572 177.887 176.300 0.026 0.000 0.980 82 D CA 0.890 54.901 54.000 0.019 0.000 0.842 82 D CB 0.320 41.116 40.800 -0.006 0.000 0.948 82 D HN 0.640 nan 8.370 nan 0.000 0.472 83 R N 0.601 121.098 120.500 -0.006 0.000 2.066 83 R HA -0.036 4.304 4.340 0.000 0.000 0.232 83 R C 2.446 178.716 176.300 -0.051 0.000 1.131 83 R CA 0.758 56.842 56.100 -0.026 0.000 0.955 83 R CB -0.236 30.048 30.300 -0.026 0.000 0.851 83 R HN 0.105 nan 8.270 nan 0.000 0.432 84 I N 0.006 120.547 120.570 -0.049 0.000 2.286 84 I HA -0.257 3.913 4.170 0.000 0.000 0.248 84 I C 2.370 178.407 176.117 -0.133 0.000 1.115 84 I CA 1.424 62.669 61.300 -0.093 0.000 1.392 84 I CB -0.401 37.554 38.000 -0.076 0.000 1.065 84 I HN 0.360 nan 8.210 nan 0.000 0.418 85 H N 0.977 119.955 119.070 -0.153 0.000 2.321 85 H HA -0.245 4.311 4.556 0.000 0.000 0.300 85 H C 1.858 177.076 175.328 -0.183 0.000 1.087 85 H CA 2.232 58.175 56.048 -0.176 0.000 1.319 85 H CB -0.249 29.439 29.762 -0.123 0.000 1.379 85 H HN 0.242 nan 8.280 nan 0.000 0.501 86 D N -0.733 119.543 120.400 -0.206 0.000 2.158 86 D HA -0.171 4.469 4.640 0.000 0.000 0.197 86 D C 2.192 178.331 176.300 -0.269 0.000 0.995 86 D CA 1.868 55.734 54.000 -0.224 0.000 0.846 86 D CB -0.279 40.468 40.800 -0.090 0.000 0.941 86 D HN 0.528 nan 8.370 nan 0.000 0.456 87 S N -0.540 115.005 115.700 -0.259 0.000 2.489 87 S HA -0.092 4.378 4.470 0.000 0.000 0.228 87 S C 1.939 176.309 174.600 -0.385 0.000 0.995 87 S CA 0.701 58.761 58.200 -0.234 0.000 0.934 87 S CB -0.594 62.499 63.200 -0.178 0.000 0.771 87 S HN 0.604 nan 8.310 nan 0.000 0.522 88 I N -1.223 118.957 120.570 -0.651 0.000 4.082 88 I HA 0.348 4.518 4.170 0.000 0.000 0.337 88 I C 1.730 177.400 176.117 -0.744 0.000 1.352 88 I CA -0.457 60.154 61.300 -1.147 0.000 1.097 88 I CB 0.020 37.040 38.000 -1.633 0.000 1.048 88 I HN 0.111 nan 8.210 nan 0.000 0.393 89 K N 1.177 121.221 120.400 -0.594 0.000 2.152 89 K HA -0.106 4.214 4.320 0.000 0.000 0.206 89 K C 0.790 177.298 176.600 -0.154 0.000 1.048 89 K CA 1.679 57.679 56.287 -0.478 0.000 0.933 89 K CB -0.507 31.710 32.500 -0.472 0.000 0.721 89 K HN 0.351 nan 8.250 nan 0.000 0.447 90 N N -0.080 118.584 118.700 -0.060 0.000 2.398 90 N HA -0.005 4.735 4.740 0.000 0.000 0.188 90 N C -0.529 175.096 175.510 0.192 0.000 1.122 90 N CA 0.262 53.348 53.050 0.061 0.000 0.866 90 N CB 0.031 38.552 38.487 0.058 0.000 0.970 90 N HN 0.189 nan 8.380 nan 0.000 0.462 91 W N 1.323 122.568 121.300 -0.092 0.000 2.170 91 W HA 0.211 4.871 4.660 0.000 0.000 0.336 91 W C 1.225 177.719 176.519 -0.042 0.000 1.283 91 W CA -0.481 56.819 57.345 -0.075 0.000 1.224 91 W CB 0.094 29.486 29.460 -0.112 0.000 1.132 91 W HN -0.326 nan 8.180 nan 0.000 0.571 92 T N 1.121 115.788 114.554 0.188 0.000 2.929 92 T HA 0.256 4.606 4.350 0.000 0.000 0.284 92 T C 1.007 175.783 174.700 0.127 0.000 1.014 92 T CA -0.730 61.439 62.100 0.116 0.000 1.051 92 T CB 1.180 70.083 68.868 0.057 0.000 1.028 92 T HN 0.183 nan 8.240 nan 0.000 0.485 93 V N 3.396 123.372 119.914 0.103 0.000 2.546 93 V HA -0.123 3.997 4.120 0.000 0.000 0.254 93 V C 2.458 178.609 176.094 0.095 0.000 1.076 93 V CA 2.253 64.617 62.300 0.107 0.000 1.087 93 V CB -0.698 31.170 31.823 0.074 0.000 0.674 93 V HN 0.936 nan 8.190 nan 0.000 0.470 94 E N -0.001 120.236 120.200 0.062 0.000 2.072 94 E HA -0.227 4.123 4.350 0.000 0.000 0.191 94 E C 2.239 178.865 176.600 0.043 0.000 0.985 94 E CA 1.339 57.764 56.400 0.042 0.000 0.801 94 E CB -0.008 29.704 29.700 0.020 0.000 0.750 94 E HN 0.714 nan 8.360 nan 0.000 0.452 95 E N 0.239 120.454 120.200 0.025 0.000 2.047 95 E HA -0.196 4.155 4.350 0.000 0.000 0.191 95 E C 2.138 178.754 176.600 0.027 0.000 0.987 95 E CA 0.829 57.203 56.400 -0.045 0.000 0.799 95 E CB -0.082 29.512 29.700 -0.175 0.000 0.752 95 E HN 0.169 nan 8.360 nan 0.000 0.449 96 L N 1.559 122.881 121.223 0.165 0.000 2.012 96 L HA -0.221 4.120 4.340 0.000 0.000 0.210 96 L C 2.384 179.465 176.870 0.351 0.000 1.073 96 L CA 1.862 56.917 54.840 0.358 0.000 0.748 96 L CB -0.386 41.898 42.059 0.375 0.000 0.891 96 L HN -0.049 nan 8.230 nan 0.000 0.431 97 R N -0.748 119.888 120.500 0.226 0.000 2.083 97 R HA -0.176 4.164 4.340 0.000 0.000 0.237 97 R C 2.080 178.477 176.300 0.162 0.000 1.137 97 R CA 1.742 57.947 56.100 0.176 0.000 0.951 97 R CB -0.225 30.130 30.300 0.092 0.000 0.851 97 R HN 0.426 nan 8.270 nan 0.000 0.434 98 E N -0.486 119.790 120.200 0.127 0.000 2.150 98 E HA -0.221 4.129 4.350 0.000 0.000 0.193 98 E C 1.516 178.198 176.600 0.135 0.000 0.985 98 E CA 1.014 57.469 56.400 0.092 0.000 0.814 98 E CB -0.331 29.394 29.700 0.042 0.000 0.752 98 E HN 0.525 nan 8.360 nan 0.000 0.466 99 W N 1.447 122.746 121.300 -0.001 0.000 2.409 99 W HA -0.049 4.611 4.660 0.000 0.000 0.299 99 W C 1.993 178.580 176.519 0.114 0.000 1.203 99 W CA 1.041 58.394 57.345 0.014 0.000 1.298 99 W CB -0.275 29.153 29.460 -0.054 0.000 1.127 99 W HN -0.094 nan 8.180 nan 0.000 0.528 100 I N 0.555 121.340 120.570 0.359 0.000 2.208 100 I HA -0.332 3.838 4.170 0.000 0.000 0.245 100 I C 2.102 178.257 176.117 0.063 0.000 1.097 100 I CA 1.362 62.778 61.300 0.195 0.000 1.363 100 I CB -0.569 37.664 38.000 0.388 0.000 1.051 100 I HN -0.001 nan 8.210 nan 0.000 0.413 101 L N -0.413 120.884 121.223 0.123 0.000 2.492 101 L HA 0.004 4.344 4.340 0.000 0.000 0.223 101 L C 1.031 178.013 176.870 0.186 0.000 1.132 101 L CA -0.005 54.954 54.840 0.198 0.000 0.850 101 L CB -0.406 41.738 42.059 0.142 0.000 0.966 101 L HN 0.244 nan 8.230 nan 0.000 0.454 102 D N -0.118 120.309 120.400 0.045 0.000 2.423 102 D HA -0.078 4.562 4.640 0.000 0.000 0.238 102 D C 1.046 177.425 176.300 0.132 0.000 1.142 102 D CA 0.206 54.235 54.000 0.048 0.000 0.884 102 D CB 0.794 41.537 40.800 -0.094 0.000 1.199 102 D HN 0.272 nan 8.370 nan 0.000 0.438 103 H N 1.807 120.881 119.070 0.007 0.000 2.319 103 H HA -0.120 4.436 4.556 0.000 0.000 0.297 103 H C 1.617 176.929 175.328 -0.026 0.000 1.097 103 H CA 1.137 57.204 56.048 0.032 0.000 1.285 103 H CB 0.393 30.166 29.762 0.019 0.000 1.368 103 H HN 0.215 nan 8.280 nan 0.000 0.495 104 K N 0.639 121.094 120.400 0.092 0.000 2.486 104 K HA 0.042 4.362 4.320 0.000 0.000 0.194 104 K C 0.653 177.202 176.600 -0.084 0.000 1.033 104 K CA 0.267 56.556 56.287 0.005 0.000 1.004 104 K CB 0.178 32.674 32.500 -0.006 0.000 0.798 104 K HN 0.238 nan 8.250 nan 0.000 0.495 105 T N 2.559 116.992 114.554 -0.201 0.000 2.749 105 T HA 0.219 4.569 4.350 0.000 0.000 0.295 105 T C 0.412 174.964 174.700 -0.247 0.000 0.936 105 T CA -0.242 61.616 62.100 -0.403 0.000 1.060 105 T CB 1.027 69.358 68.868 -0.895 0.000 0.904 105 T HN 0.543 nan 8.240 nan 0.000 0.500 106 T N 0.023 114.482 114.554 -0.157 0.000 2.912 106 T HA 0.298 4.649 4.350 0.000 0.000 0.280 106 T C 1.180 175.842 174.700 -0.063 0.000 0.989 106 T CA -0.821 61.230 62.100 -0.082 0.000 0.995 106 T CB 1.182 70.034 68.868 -0.027 0.000 1.077 106 T HN 0.368 nan 8.240 nan 0.000 0.531 107 D N 0.810 121.183 120.400 -0.045 0.000 2.133 107 D HA -0.138 4.502 4.640 0.000 0.000 0.195 107 D C 2.233 178.539 176.300 0.010 0.000 0.997 107 D CA 1.922 55.906 54.000 -0.026 0.000 0.840 107 D CB -0.640 40.142 40.800 -0.030 0.000 0.947 107 D HN 0.711 nan 8.370 nan 0.000 0.452 108 A N 0.428 123.259 122.820 0.019 0.000 1.933 108 A HA -0.180 4.140 4.320 0.000 0.000 0.218 108 A C 1.962 179.600 177.584 0.091 0.000 1.175 108 A CA 1.887 53.950 52.037 0.043 0.000 0.628 108 A CB -0.518 18.505 19.000 0.037 0.000 0.814 108 A HN 0.202 nan 8.150 nan 0.000 0.444 109 D N 0.083 120.551 120.400 0.114 0.000 2.117 109 D HA -0.118 4.522 4.640 0.000 0.000 0.197 109 D C 1.873 178.421 176.300 0.413 0.000 0.987 109 D CA 1.231 55.386 54.000 0.259 0.000 0.829 109 D CB -0.343 40.587 40.800 0.217 0.000 0.961 109 D HN 0.538 nan 8.370 nan 0.000 0.460 110 I N 0.979 121.712 120.570 0.272 0.000 2.179 110 I HA -0.246 3.925 4.170 0.000 0.000 0.242 110 I C 2.355 178.590 176.117 0.196 0.000 1.088 110 I CA 1.101 62.591 61.300 0.316 0.000 1.357 110 I CB -0.123 37.965 38.000 0.146 0.000 1.051 110 I HN -0.085 nan 8.210 nan 0.000 0.409 111 K N 0.359 120.824 120.400 0.108 0.000 2.063 111 K HA -0.241 4.080 4.320 0.000 0.000 0.208 111 K C 2.283 178.917 176.600 0.056 0.000 1.048 111 K CA 1.450 57.770 56.287 0.056 0.000 0.928 111 K CB -0.270 32.248 32.500 0.029 0.000 0.713 111 K HN 0.251 nan 8.250 nan 0.000 0.442 112 R N 0.954 121.502 120.500 0.081 0.000 2.081 112 R HA -0.107 4.233 4.340 0.000 0.000 0.235 112 R C 2.109 178.416 176.300 0.011 0.000 1.131 112 R CA 1.097 57.226 56.100 0.048 0.000 0.960 112 R CB -0.172 30.168 30.300 0.067 0.000 0.856 112 R HN -0.030 nan 8.270 nan 0.000 0.436 113 V N 1.181 121.116 119.914 0.036 0.000 2.407 113 V HA -0.195 3.925 4.120 0.000 0.000 0.248 113 V C 2.414 178.465 176.094 -0.072 0.000 1.055 113 V CA 1.785 64.023 62.300 -0.104 0.000 1.049 113 V CB -0.474 31.237 31.823 -0.187 0.000 0.662 113 V HN 0.570 nan 8.190 nan 0.000 0.455 114 A N -0.058 122.767 122.820 0.009 0.000 1.978 114 A HA -0.216 4.104 4.320 0.000 0.000 0.220 114 A C 2.235 179.808 177.584 -0.018 0.000 1.170 114 A CA 1.377 53.416 52.037 0.003 0.000 0.636 114 A CB -0.430 18.576 19.000 0.010 0.000 0.810 114 A HN 0.447 nan 8.150 nan 0.000 0.448 115 R N -0.606 119.879 120.500 -0.024 0.000 2.193 115 R HA -0.103 4.237 4.340 0.000 0.000 0.229 115 R C 1.836 178.117 176.300 -0.032 0.000 1.110 115 R CA 1.132 57.215 56.100 -0.029 0.000 0.988 115 R CB -0.869 29.415 30.300 -0.028 0.000 0.871 115 R HN 0.507 nan 8.270 nan 0.000 0.458 116 G N 0.174 108.949 108.800 -0.042 0.000 3.189 116 G HA2 0.229 4.189 3.960 0.000 0.000 0.225 116 G HA3 0.229 4.189 3.960 0.000 0.000 0.225 116 G C 0.449 175.378 174.900 0.048 0.000 1.159 116 G CA -0.261 44.841 45.100 0.004 0.000 0.763 116 G HN 0.012 nan 8.290 nan 0.000 0.549 117 L N 0.766 121.986 121.223 -0.006 0.000 2.322 117 L HA 0.651 4.991 4.340 0.000 0.000 0.269 117 L C 0.407 177.268 176.870 -0.015 0.000 1.012 117 L CA -0.883 53.960 54.840 0.005 0.000 0.815 117 L CB 2.124 44.192 42.059 0.015 0.000 1.295 117 L HN 0.075 nan 8.230 nan 0.000 0.438 118 T N -3.557 110.992 114.554 -0.008 0.000 2.926 118 T HA 0.271 4.621 4.350 0.000 0.000 0.289 118 T C 0.771 175.481 174.700 0.016 0.000 1.054 118 T CA -0.632 61.461 62.100 -0.011 0.000 1.015 118 T CB 1.670 70.518 68.868 -0.033 0.000 1.167 118 T HN 0.449 nan 8.240 nan 0.000 0.526 119 S N 0.302 116.013 115.700 0.019 0.000 2.400 119 S HA -0.116 4.354 4.470 0.000 0.000 0.232 119 S C 1.711 176.326 174.600 0.024 0.000 1.025 119 S CA 1.494 59.711 58.200 0.027 0.000 0.993 119 S CB -0.469 62.740 63.200 0.015 0.000 0.808 119 S HN 0.820 nan 8.310 nan 0.000 0.478 120 E N 1.048 121.258 120.200 0.017 0.000 2.152 120 E HA 0.054 4.404 4.350 0.000 0.000 0.192 120 E C 1.851 178.472 176.600 0.036 0.000 0.983 120 E CA 0.592 57.003 56.400 0.018 0.000 0.818 120 E CB -0.237 29.469 29.700 0.010 0.000 0.758 120 E HN 0.502 nan 8.360 nan 0.000 0.467 121 I N 0.268 120.865 120.570 0.044 0.000 2.233 121 I HA -0.216 3.954 4.170 0.000 0.000 0.243 121 I C 2.078 178.253 176.117 0.096 0.000 1.093 121 I CA 0.834 62.175 61.300 0.068 0.000 1.380 121 I CB -0.187 37.854 38.000 0.068 0.000 1.067 121 I HN 0.083 nan 8.210 nan 0.000 0.413 122 I N 0.948 121.574 120.570 0.092 0.000 2.194 122 I HA -0.363 3.807 4.170 0.000 0.000 0.246 122 I C 2.786 178.995 176.117 0.153 0.000 1.093 122 I CA 1.606 62.983 61.300 0.128 0.000 1.355 122 I CB -0.467 37.589 38.000 0.092 0.000 1.046 122 I HN 0.230 nan 8.210 nan 0.000 0.413 123 A N 0.569 123.449 122.820 0.100 0.000 1.877 123 A HA -0.161 4.159 4.320 0.000 0.000 0.216 123 A C 2.561 180.191 177.584 0.076 0.000 1.186 123 A CA 1.847 53.933 52.037 0.081 0.000 0.620 123 A CB -0.952 18.068 19.000 0.035 0.000 0.822 123 A HN 0.434 nan 8.150 nan 0.000 0.443 124 A N -0.683 122.175 122.820 0.064 0.000 1.859 124 A HA -0.128 4.192 4.320 0.000 0.000 0.217 124 A C 2.333 179.958 177.584 0.069 0.000 1.198 124 A CA 2.056 54.123 52.037 0.050 0.000 0.629 124 A CB -1.318 17.710 19.000 0.047 0.000 0.830 124 A HN 0.750 nan 8.150 nan 0.000 0.446 125 V N -0.197 119.786 119.914 0.114 0.000 2.392 125 V HA -0.228 3.892 4.120 0.000 0.000 0.249 125 V C 2.644 178.792 176.094 0.090 0.000 1.059 125 V CA 2.885 65.262 62.300 0.129 0.000 1.051 125 V CB -0.863 31.089 31.823 0.215 0.000 0.658 125 V HN 0.683 nan 8.190 nan 0.000 0.455 126 T N -0.450 114.182 114.554 0.129 0.000 2.788 126 T HA -0.208 4.142 4.350 0.000 0.000 0.268 126 T C 1.821 176.532 174.700 0.017 0.000 1.044 126 T CA 1.724 63.870 62.100 0.076 0.000 1.139 126 T CB -0.220 68.766 68.868 0.198 0.000 0.867 126 T HN 0.499 nan 8.240 nan 0.000 0.454 127 K N 0.327 120.743 120.400 0.027 0.000 2.152 127 K HA 0.033 4.353 4.320 0.000 0.000 0.206 127 K C 0.848 177.440 176.600 -0.013 0.000 1.048 127 K CA 0.687 56.976 56.287 0.003 0.000 0.933 127 K CB -0.204 32.293 32.500 -0.005 0.000 0.721 127 K HN 0.333 nan 8.250 nan 0.000 0.447 131 N N 0.011 118.707 118.700 -0.008 0.000 2.244 131 N HA 0.048 4.788 4.740 0.000 0.000 0.183 131 N C 1.537 177.059 175.510 0.019 0.000 1.016 131 N CA 1.142 54.199 53.050 0.010 0.000 0.866 131 N CB -0.615 37.888 38.487 0.027 0.000 0.980 131 N HN 0.531 nan 8.380 nan 0.000 0.430 132 L N 0.995 122.225 121.223 0.013 0.000 2.141 132 L HA -0.066 4.274 4.340 0.000 0.000 0.209 132 L C 1.102 177.996 176.870 0.040 0.000 1.094 132 L CA 1.713 56.570 54.840 0.028 0.000 0.763 132 L CB -0.546 41.515 42.059 0.003 0.000 0.908 132 L HN 0.007 nan 8.230 nan 0.000 0.437 133 D N -0.442 119.954 120.400 -0.007 0.000 2.117 133 D HA -0.167 4.473 4.640 0.000 0.000 0.197 133 D C 2.226 178.480 176.300 -0.077 0.000 0.987 133 D CA 1.598 55.582 54.000 -0.027 0.000 0.829 133 D CB -0.166 40.580 40.800 -0.090 0.000 0.961 133 D HN 0.366 nan 8.370 nan 0.000 0.460 134 L N 0.022 121.179 121.223 -0.111 0.000 2.291 134 L HA 0.006 4.346 4.340 0.000 0.000 0.214 134 L C 2.262 179.190 176.870 0.097 0.000 1.120 134 L CA 0.324 55.085 54.840 -0.131 0.000 0.799 134 L CB -0.076 41.947 42.059 -0.060 0.000 0.925 134 L HN 0.007 nan 8.230 nan 0.000 0.446 135 I N -1.389 119.249 120.570 0.113 0.000 2.270 135 I HA -0.265 3.905 4.170 0.000 0.000 0.239 135 I C 2.511 178.735 176.117 0.178 0.000 1.080 135 I CA 1.112 62.504 61.300 0.154 0.000 1.383 135 I CB -0.299 37.773 38.000 0.120 0.000 1.097 135 I HN 0.107 nan 8.210 nan 0.000 0.420 136 Y N 1.825 122.153 120.300 0.047 0.000 2.224 136 Y HA -0.163 4.387 4.550 0.000 0.000 0.289 136 Y C 2.288 178.228 175.900 0.067 0.000 1.146 136 Y CA 1.609 59.733 58.100 0.040 0.000 1.182 136 Y CB -0.655 37.810 38.460 0.009 0.000 0.983 136 Y HN 0.089 nan 8.280 nan 0.000 0.524 137 G N -0.193 108.722 108.800 0.192 0.000 2.408 137 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 137 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 137 G C 1.764 176.831 174.900 0.279 0.000 1.150 137 G CA 0.804 46.027 45.100 0.204 0.000 0.776 137 G HN 0.589 nan 8.290 nan 0.000 0.542 138 A N 0.425 123.428 122.820 0.306 0.000 1.929 138 A HA 0.099 4.419 4.320 0.000 0.000 0.216 138 A C 2.186 179.802 177.584 0.052 0.000 1.176 138 A CA 1.898 54.041 52.037 0.178 0.000 0.628 138 A CB -0.333 18.786 19.000 0.199 0.000 0.816 138 A HN 0.354 nan 8.150 nan 0.000 0.444 139 K N 0.140 120.560 120.400 0.032 0.000 2.057 139 K HA -0.162 4.158 4.320 0.000 0.000 0.207 139 K C 1.922 178.461 176.600 -0.100 0.000 1.049 139 K CA 1.499 57.770 56.287 -0.027 0.000 0.931 139 K CB -0.206 32.264 32.500 -0.051 0.000 0.714 139 K HN 0.373 nan 8.250 nan 0.000 0.440 140 K N 0.392 120.674 120.400 -0.196 0.000 2.127 140 K HA -0.125 4.195 4.320 0.000 0.000 0.208 140 K C 0.623 177.159 176.600 -0.107 0.000 1.047 140 K CA 1.093 57.261 56.287 -0.197 0.000 0.927 140 K CB -0.174 32.194 32.500 -0.219 0.000 0.716 140 K HN 0.236 nan 8.250 nan 0.000 0.450 141 I N 2.707 123.227 120.570 -0.084 0.000 2.312 141 I HA 0.085 4.255 4.170 0.000 0.000 0.291 141 I C -0.100 175.976 176.117 -0.069 0.000 1.031 141 I CA -0.613 60.639 61.300 -0.079 0.000 1.293 141 I CB 0.993 38.922 38.000 -0.117 0.000 1.403 141 I HN -0.074 nan 8.210 nan 0.000 0.484 142 R N 6.024 126.493 120.500 -0.051 0.000 2.312 142 R HA 0.647 4.987 4.340 0.000 0.000 0.311 142 R C -0.889 175.387 176.300 -0.040 0.000 1.004 142 R CA -0.818 55.260 56.100 -0.036 0.000 0.902 142 R CB 1.659 31.946 30.300 -0.023 0.000 1.073 142 R HN 0.330 nan 8.270 nan 0.000 0.457 143 V N 4.943 124.834 119.914 -0.038 0.000 2.569 143 V HA 0.501 4.621 4.120 0.000 0.000 0.301 143 V C 0.175 176.250 176.094 -0.031 0.000 1.044 143 V CA -0.870 61.407 62.300 -0.040 0.000 0.874 143 V CB 1.925 33.712 31.823 -0.060 0.000 1.002 143 V HN 0.744 nan 8.190 nan 0.000 0.424 144 I N 1.959 122.517 120.570 -0.019 0.000 2.957 144 I HA 1.090 5.260 4.170 0.000 0.000 0.310 144 I C -0.331 175.790 176.117 0.007 0.000 1.063 144 I CA -0.777 60.516 61.300 -0.012 0.000 1.033 144 I CB 2.411 40.419 38.000 0.014 0.000 1.230 144 I HN 0.690 nan 8.210 nan 0.000 0.447 145 A N 2.512 125.351 122.820 0.032 0.000 2.606 145 A HA 0.637 4.957 4.320 0.000 0.000 0.293 145 A C -1.852 175.914 177.584 0.302 0.000 1.082 145 A CA -0.471 51.642 52.037 0.126 0.000 0.685 145 A CB 1.550 20.586 19.000 0.059 0.000 1.284 145 A HN 0.948 nan 8.150 nan 0.000 0.408 146 H N 0.774 119.971 119.070 0.212 0.000 2.840 146 H HA 0.693 5.249 4.556 0.000 0.000 0.340 146 H C 0.020 175.302 175.328 -0.077 0.000 1.004 146 H CA 0.309 56.426 56.048 0.114 0.000 1.288 146 H CB 1.937 31.718 29.762 0.031 0.000 1.607 146 H HN 0.878 nan 8.280 nan 0.000 0.522 147 A N 4.149 126.450 122.820 -0.865 0.000 2.579 147 A HA 0.104 4.424 4.320 0.000 0.000 0.220 147 A C 1.304 178.412 177.584 -0.794 0.000 2.352 147 A CA 0.081 51.594 52.037 -0.873 0.000 1.183 147 A CB 0.091 18.230 19.000 -1.436 0.000 1.311 147 A HN 0.648 nan 8.150 nan 0.000 0.534 148 N N -0.263 117.991 118.700 -0.743 0.000 2.368 148 N HA 0.059 4.800 4.740 0.000 0.000 0.178 148 N C 0.548 175.752 175.510 -0.511 0.000 1.021 148 N CA 1.548 54.318 53.050 -0.468 0.000 0.875 148 N CB 0.020 38.334 38.487 -0.288 0.000 1.020 148 N HN 0.707 nan 8.380 nan 0.000 0.433 149 T N -2.458 111.783 114.554 -0.521 0.000 2.926 149 T HA 0.477 4.827 4.350 0.000 0.000 0.289 149 T C -0.270 174.354 174.700 -0.126 0.000 1.054 149 T CA -0.711 61.263 62.100 -0.211 0.000 1.015 149 T CB 1.832 70.674 68.868 -0.042 0.000 1.167 149 T HN -0.209 nan 8.240 nan 0.000 0.526 150 T N 1.906 116.557 114.554 0.160 0.000 2.728 150 T HA 0.477 4.827 4.350 0.000 0.000 0.296 150 T C -0.088 174.679 174.700 0.112 0.000 0.940 150 T CA -0.468 61.765 62.100 0.221 0.000 1.013 150 T CB 0.019 69.017 68.868 0.217 0.000 0.912 150 T HN 0.609 nan 8.240 nan 0.000 0.484 151 I N 2.131 122.737 120.570 0.060 0.000 2.488 151 I HA 0.540 4.710 4.170 0.000 0.000 0.299 151 I C 1.036 177.071 176.117 -0.136 0.000 0.984 151 I CA 0.564 61.758 61.300 -0.177 0.000 1.250 151 I CB 0.872 38.476 38.000 -0.660 0.000 1.389 151 I HN 0.843 nan 8.210 nan 0.000 0.488 152 G N 5.813 114.545 108.800 -0.113 0.000 2.179 152 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 152 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 152 G C -0.089 174.801 174.900 -0.015 0.000 0.990 152 G CA -0.259 44.808 45.100 -0.055 0.000 0.646 152 G HN 0.494 nan 8.290 nan 0.000 0.517 153 L N 1.499 122.721 121.223 -0.001 0.000 2.417 153 L HA 0.396 4.736 4.340 0.000 0.000 0.268 153 L C -1.536 175.349 176.870 0.026 0.000 1.158 153 L CA -2.005 52.846 54.840 0.017 0.000 0.819 153 L CB 0.607 42.684 42.059 0.030 0.000 1.112 153 L HN -0.117 nan 8.230 nan 0.000 0.458 154 P HA -0.040 nan 4.420 nan 0.000 0.266 154 P C 0.675 178.005 177.300 0.049 0.000 1.186 154 P CA 0.871 63.992 63.100 0.035 0.000 0.767 154 P CB 0.489 32.205 31.700 0.028 0.000 0.820 155 G N 0.816 109.653 108.800 0.062 0.000 2.162 155 G HA2 -0.207 3.753 3.960 0.000 0.000 0.260 155 G HA3 -0.207 3.753 3.960 0.000 0.000 0.260 155 G C 0.230 175.188 174.900 0.097 0.000 0.976 155 G CA 0.492 45.639 45.100 0.079 0.000 0.655 155 G HN 0.884 nan 8.290 nan 0.000 0.533 156 T N -2.440 112.170 114.554 0.094 0.000 2.908 156 T HA 0.743 5.093 4.350 0.000 0.000 0.290 156 T C -0.908 173.886 174.700 0.157 0.000 1.034 156 T CA -0.882 61.283 62.100 0.109 0.000 1.010 156 T CB 2.765 71.669 68.868 0.059 0.000 1.068 156 T HN 1.113 nan 8.240 nan 0.000 0.481 157 F N 1.367 121.322 119.950 0.008 0.000 2.585 157 F HA 0.611 5.138 4.527 0.000 0.000 0.319 157 F C -0.737 175.055 175.800 -0.013 0.000 1.165 157 F CA -0.357 57.641 58.000 -0.004 0.000 0.949 157 F CB 2.106 41.101 39.000 -0.009 0.000 1.218 157 F HN 0.791 nan 8.300 nan 0.000 0.453 158 S N 3.818 119.241 115.700 -0.462 0.000 2.549 158 S HA 0.925 5.395 4.470 0.000 0.000 0.297 158 S C -0.764 173.636 174.600 -0.334 0.000 1.115 158 S CA -0.667 57.331 58.200 -0.337 0.000 1.059 158 S CB 1.719 64.691 63.200 -0.380 0.000 1.046 158 S HN 0.837 nan 8.310 nan 0.000 0.506 159 A N 1.428 124.130 122.820 -0.197 0.000 2.356 159 A HA 0.829 5.149 4.320 0.000 0.000 0.310 159 A C 0.092 177.593 177.584 -0.137 0.000 1.075 159 A CA -0.862 51.126 52.037 -0.081 0.000 0.746 159 A CB 0.780 19.804 19.000 0.041 0.000 1.221 159 A HN 0.984 nan 8.150 nan 0.000 0.443 160 R N 1.010 121.469 120.500 -0.068 0.000 2.441 160 R HA 0.663 5.003 4.340 0.000 0.000 0.284 160 R C -0.697 175.595 176.300 -0.014 0.000 1.070 160 R CA -0.288 55.764 56.100 -0.079 0.000 1.047 160 R CB 0.430 30.712 30.300 -0.030 0.000 1.016 160 R HN 1.399 nan 8.270 nan 0.000 0.477 161 L N 2.225 123.423 121.223 -0.041 0.000 2.337 161 L HA 0.384 4.724 4.340 0.000 0.000 0.269 161 L C -0.752 176.119 176.870 0.003 0.000 1.018 161 L CA -0.136 54.708 54.840 0.007 0.000 0.876 161 L CB 1.440 43.479 42.059 -0.034 0.000 1.236 161 L HN 0.824 nan 8.230 nan 0.000 0.436 162 Q N 5.934 125.763 119.800 0.049 0.000 2.771 162 Q HA 0.449 4.789 4.340 0.000 0.000 0.247 162 Q C -2.343 173.698 176.000 0.069 0.000 0.986 162 Q CA -1.718 54.103 55.803 0.030 0.000 0.713 162 Q CB 1.209 29.953 28.738 0.011 0.000 1.241 162 Q HN 0.464 nan 8.270 nan 0.000 0.488 163 P HA -0.018 nan 4.420 nan 0.000 0.266 163 P C -0.563 176.806 177.300 0.115 0.000 1.195 163 P CA -0.177 62.979 63.100 0.093 0.000 0.768 163 P CB 0.525 32.306 31.700 0.135 0.000 0.838 164 N N 0.925 119.692 118.700 0.111 0.000 2.818 164 N HA 0.031 4.771 4.740 0.000 0.000 0.301 164 N C -0.419 175.263 175.510 0.287 0.000 1.821 164 N CA -0.368 52.762 53.050 0.134 0.000 0.930 164 N CB -0.325 38.171 38.487 0.016 0.000 1.263 164 N HN 0.435 nan 8.380 nan 0.000 0.487 165 H N 1.641 120.897 119.070 0.310 0.000 2.767 165 H HA 0.190 4.746 4.556 0.000 0.000 0.316 165 H C -1.548 173.782 175.328 0.003 0.000 1.059 165 H CA -1.068 55.056 56.048 0.126 0.000 1.461 165 H CB 1.569 31.312 29.762 -0.031 0.000 1.475 165 H HN 0.053 nan 8.280 nan 0.000 0.531 166 P HA -0.129 nan 4.420 nan 0.000 0.216 166 P C 1.039 178.312 177.300 -0.045 0.000 1.157 166 P CA 2.751 65.719 63.100 -0.220 0.000 0.880 166 P CB 0.029 31.538 31.700 -0.318 0.000 0.791 167 T N -2.519 112.079 114.554 0.073 0.000 3.163 167 T HA 0.103 4.453 4.350 0.000 0.000 0.252 167 T C 0.383 175.188 174.700 0.176 0.000 1.056 167 T CA -0.008 62.182 62.100 0.151 0.000 0.947 167 T CB -0.790 68.171 68.868 0.156 0.000 1.016 167 T HN -0.094 nan 8.240 nan 0.000 0.554 168 D N 1.838 122.387 120.400 0.249 0.000 2.708 168 D HA -0.125 4.515 4.640 0.000 0.000 0.236 168 D C -0.172 176.108 176.300 -0.034 0.000 1.146 168 D CA 0.958 55.024 54.000 0.110 0.000 0.662 168 D CB -1.338 39.497 40.800 0.058 0.000 1.059 168 D HN 0.777 nan 8.370 nan 0.000 0.428 169 D N -0.334 119.933 120.400 -0.222 0.000 2.389 169 D HA 0.081 4.722 4.640 0.000 0.000 0.263 169 D C -1.309 174.816 176.300 -0.292 0.000 1.255 169 D CA -1.302 52.474 54.000 -0.373 0.000 0.914 169 D CB 0.959 41.322 40.800 -0.729 0.000 1.116 169 D HN -0.007 nan 8.370 nan 0.000 0.502 170 P HA -0.170 nan 4.420 nan 0.000 0.217 170 P C 0.932 178.136 177.300 -0.161 0.000 1.148 170 P CA 2.005 65.005 63.100 -0.167 0.000 0.834 170 P CB -0.031 31.586 31.700 -0.138 0.000 0.783 171 D N -1.128 119.178 120.400 -0.157 0.000 2.123 171 D HA -0.064 4.576 4.640 0.000 0.000 0.200 171 D C 2.280 178.520 176.300 -0.101 0.000 0.976 171 D CA 1.291 55.222 54.000 -0.115 0.000 0.831 171 D CB -1.663 39.081 40.800 -0.095 0.000 0.974 171 D HN 0.229 nan 8.370 nan 0.000 0.469 172 G N 0.256 108.939 108.800 -0.195 0.000 2.422 172 G HA2 -0.073 3.887 3.960 0.000 0.000 0.218 172 G HA3 -0.073 3.887 3.960 0.000 0.000 0.218 172 G C 1.777 176.769 174.900 0.154 0.000 1.146 172 G CA 1.025 46.063 45.100 -0.104 0.000 0.769 172 G HN 0.559 nan 8.290 nan 0.000 0.547 173 I N -0.056 120.527 120.570 0.023 0.000 2.163 173 I HA -0.076 4.094 4.170 0.000 0.000 0.240 173 I C 2.561 178.659 176.117 -0.031 0.000 1.081 173 I CA 0.510 61.845 61.300 0.059 0.000 1.353 173 I CB -0.333 37.658 38.000 -0.014 0.000 1.054 173 I HN 0.172 nan 8.210 nan 0.000 0.407 174 L N 1.677 122.822 121.223 -0.130 0.000 1.990 174 L HA -0.241 4.099 4.340 0.000 0.000 0.213 174 L C 2.596 179.374 176.870 -0.153 0.000 1.072 174 L CA 2.372 57.077 54.840 -0.225 0.000 0.755 174 L CB -0.976 40.965 42.059 -0.197 0.000 0.889 174 L HN 0.227 nan 8.230 nan 0.000 0.432 175 A N -1.633 121.163 122.820 -0.039 0.000 1.948 175 A HA -0.273 4.047 4.320 0.000 0.000 0.220 175 A C 2.538 180.148 177.584 0.043 0.000 1.177 175 A CA 2.253 54.305 52.037 0.024 0.000 0.636 175 A CB -1.213 17.844 19.000 0.094 0.000 0.815 175 A HN 0.598 nan 8.150 nan 0.000 0.449 176 S N -0.928 114.813 115.700 0.067 0.000 2.355 176 S HA 0.044 4.514 4.470 0.000 0.000 0.222 176 S C 1.098 175.731 174.600 0.055 0.000 1.031 176 S CA 0.309 58.554 58.200 0.075 0.000 0.993 176 S CB -0.586 62.614 63.200 0.000 0.000 0.859 176 S HN 0.448 nan 8.310 nan 0.000 0.453 180 G N 2.255 110.918 108.800 -0.228 0.000 2.404 180 G HA2 -0.172 3.788 3.960 0.000 0.000 0.215 180 G HA3 -0.172 3.788 3.960 0.000 0.000 0.215 180 G C 1.484 176.222 174.900 -0.270 0.000 1.174 180 G CA 0.960 45.586 45.100 -0.789 0.000 0.780 180 G HN 0.155 nan 8.290 nan 0.000 0.537 181 L N 1.265 122.447 121.223 -0.069 0.000 2.043 181 L HA -0.156 4.184 4.340 0.000 0.000 0.212 181 L C 3.367 180.209 176.870 -0.047 0.000 1.075 181 L CA 1.871 56.818 54.840 0.178 0.000 0.752 181 L CB -0.962 41.331 42.059 0.390 0.000 0.891 181 L HN 0.470 nan 8.230 nan 0.000 0.432 182 T N -3.467 110.842 114.554 -0.408 0.000 2.897 182 T HA -0.252 4.098 4.350 0.000 0.000 0.271 182 T C 1.363 175.728 174.700 -0.558 0.000 1.084 182 T CA 1.329 62.842 62.100 -0.977 0.000 1.123 182 T CB -0.499 67.889 68.868 -0.800 0.000 0.865 182 T HN 0.341 nan 8.240 nan 0.000 0.496 183 Y N 1.249 121.459 120.300 -0.149 0.000 2.457 183 Y HA 0.469 5.019 4.550 0.000 0.000 0.263 183 Y C 1.919 177.869 175.900 0.084 0.000 1.164 183 Y CA -0.326 57.770 58.100 -0.006 0.000 1.274 183 Y CB 0.135 38.604 38.460 0.015 0.000 1.097 183 Y HN 0.412 nan 8.280 nan 0.000 0.523 184 G N 0.772 109.747 108.800 0.291 0.000 2.142 184 G HA2 -0.208 3.752 3.960 0.000 0.000 0.225 184 G HA3 -0.208 3.752 3.960 0.000 0.000 0.225 184 G C -0.373 174.663 174.900 0.227 0.000 1.015 184 G CA -0.271 45.084 45.100 0.425 0.000 0.716 184 G HN 0.103 nan 8.290 nan 0.000 0.508 185 I N 0.153 120.792 120.570 0.114 0.000 2.354 185 I HA 0.641 4.811 4.170 0.000 0.000 0.292 185 I C 1.312 177.358 176.117 -0.118 0.000 0.989 185 I CA 0.629 61.893 61.300 -0.060 0.000 1.188 185 I CB 0.626 38.516 38.000 -0.183 0.000 1.342 185 I HN 0.976 nan 8.210 nan 0.000 0.457 186 G N 5.303 113.935 108.800 -0.281 0.000 2.318 186 G HA2 -0.202 3.758 3.960 0.000 0.000 0.172 186 G HA3 -0.202 3.758 3.960 0.000 0.000 0.172 186 G C 0.595 175.135 174.900 -0.600 0.000 1.002 186 G CA 0.183 45.106 45.100 -0.295 0.000 0.697 186 G HN 0.598 nan 8.290 nan 0.000 0.483 187 D N 1.405 121.141 120.400 -1.107 0.000 2.218 187 D HA 0.163 4.803 4.640 0.000 0.000 0.204 187 D C 2.112 178.149 176.300 -0.439 0.000 0.976 187 D CA 1.653 55.020 54.000 -1.055 0.000 0.853 187 D CB -0.527 39.668 40.800 -1.007 0.000 0.939 187 D HN 0.721 nan 8.370 nan 0.000 0.481 188 A N 0.346 122.934 122.820 -0.387 0.000 1.850 188 A HA 0.319 4.639 4.320 0.000 0.000 0.212 188 A C 1.127 178.586 177.584 -0.210 0.000 1.208 188 A CA 1.076 52.915 52.037 -0.331 0.000 0.609 188 A CB 0.193 18.897 19.000 -0.493 0.000 0.860 188 A HN 0.167 nan 8.150 nan 0.000 0.448 189 V N -1.180 118.590 119.914 -0.240 0.000 3.147 189 V HA 0.406 4.526 4.120 0.000 0.000 0.299 189 V C -1.288 174.695 176.094 -0.184 0.000 1.302 189 V CA -0.506 61.673 62.300 -0.201 0.000 1.015 189 V CB 1.930 33.628 31.823 -0.209 0.000 1.086 189 V HN 0.305 nan 8.190 nan 0.000 0.437 190 I N 1.856 122.307 120.570 -0.198 0.000 2.410 190 I HA 0.787 4.957 4.170 0.000 0.000 0.286 190 I C 0.531 176.359 176.117 -0.482 0.000 1.009 190 I CA 0.153 61.317 61.300 -0.226 0.000 1.111 190 I CB 1.588 39.528 38.000 -0.100 0.000 1.262 190 I HN 0.907 nan 8.210 nan 0.000 0.443 191 G N 5.771 114.277 108.800 -0.491 0.000 2.846 191 G HA2 0.772 4.732 3.960 0.000 0.000 0.299 191 G HA3 0.772 4.732 3.960 0.000 0.000 0.299 191 G C -2.026 172.658 174.900 -0.360 0.000 1.242 191 G CA -0.458 44.261 45.100 -0.634 0.000 0.800 191 G HN 0.352 nan 8.290 nan 0.000 0.538 192 L N -0.252 120.870 121.223 -0.168 0.000 2.643 192 L HA 0.566 4.906 4.340 0.000 0.000 0.257 192 L C -1.842 174.998 176.870 -0.051 0.000 0.922 192 L CA -0.777 54.074 54.840 0.020 0.000 0.909 192 L CB 2.306 44.523 42.059 0.263 0.000 1.424 192 L HN 0.526 nan 8.230 nan 0.000 0.422 193 N N 5.177 123.841 118.700 -0.059 0.000 2.527 193 N HA 0.519 5.259 4.740 0.000 0.000 0.236 193 N C -2.734 172.763 175.510 -0.023 0.000 0.999 193 N CA -1.377 51.611 53.050 -0.103 0.000 0.935 193 N CB 1.292 39.699 38.487 -0.133 0.000 1.132 193 N HN 0.464 nan 8.380 nan 0.000 0.511 194 P HA 0.183 nan 4.420 nan 0.000 0.282 194 P C 0.841 178.155 177.300 0.023 0.000 1.259 194 P CA -0.508 62.608 63.100 0.027 0.000 0.826 194 P CB 1.830 33.553 31.700 0.039 0.000 1.064 195 V N -0.201 119.731 119.914 0.030 0.000 2.302 195 V HA -0.086 4.034 4.120 0.000 0.000 0.243 195 V C 1.045 177.155 176.094 0.027 0.000 1.036 195 V CA 1.749 64.065 62.300 0.027 0.000 1.020 195 V CB -0.985 30.854 31.823 0.026 0.000 0.657 195 V HN 0.597 nan 8.190 nan 0.000 0.453 196 D N 1.781 122.196 120.400 0.025 0.000 2.374 196 D HA 0.048 4.688 4.640 0.000 0.000 0.240 196 D C -0.107 176.210 176.300 0.028 0.000 1.229 196 D CA -0.334 53.680 54.000 0.023 0.000 0.895 196 D CB 0.556 41.367 40.800 0.018 0.000 1.046 196 D HN 0.522 nan 8.370 nan 0.000 0.498 197 D N 1.354 121.773 120.400 0.032 0.000 2.738 197 D HA 0.009 4.649 4.640 0.000 0.000 0.246 197 D C -0.062 176.263 176.300 0.041 0.000 1.270 197 D CA -0.506 53.518 54.000 0.040 0.000 0.833 197 D CB -0.482 40.348 40.800 0.049 0.000 1.040 197 D HN 0.144 nan 8.370 nan 0.000 0.487 198 S N -1.505 114.215 115.700 0.032 0.000 2.632 198 S HA 0.198 4.668 4.470 0.000 0.000 0.267 198 S C 1.352 175.970 174.600 0.031 0.000 1.276 198 S CA -0.395 57.822 58.200 0.028 0.000 0.998 198 S CB 1.374 64.586 63.200 0.020 0.000 0.953 198 S HN 0.062 nan 8.310 nan 0.000 0.547 199 T N 1.708 116.280 114.554 0.030 0.000 2.635 199 T HA -0.163 4.187 4.350 0.000 0.000 0.267 199 T C 1.223 175.939 174.700 0.027 0.000 1.040 199 T CA 1.956 64.075 62.100 0.032 0.000 1.156 199 T CB -0.757 68.127 68.868 0.028 0.000 0.863 199 T HN 0.721 nan 8.240 nan 0.000 0.430 200 D N 0.828 121.241 120.400 0.021 0.000 2.133 200 D HA -0.113 4.527 4.640 0.000 0.000 0.195 200 D C 2.352 178.661 176.300 0.016 0.000 0.997 200 D CA 1.379 55.388 54.000 0.016 0.000 0.840 200 D CB -0.410 40.397 40.800 0.012 0.000 0.947 200 D HN 0.367 nan 8.370 nan 0.000 0.452 201 S N -0.004 115.706 115.700 0.018 0.000 2.371 201 S HA -0.087 4.383 4.470 0.000 0.000 0.224 201 S C 2.250 176.866 174.600 0.027 0.000 1.029 201 S CA 0.575 58.785 58.200 0.017 0.000 0.978 201 S CB -0.209 63.002 63.200 0.019 0.000 0.833 201 S HN 0.029 nan 8.310 nan 0.000 0.466 202 V N 1.780 121.717 119.914 0.037 0.000 2.255 202 V HA -0.171 3.949 4.120 0.000 0.000 0.247 202 V C 2.509 178.634 176.094 0.051 0.000 1.051 202 V CA 2.033 64.364 62.300 0.051 0.000 1.018 202 V CB -0.881 30.972 31.823 0.050 0.000 0.641 202 V HN 0.424 nan 8.190 nan 0.000 0.445 203 V N -0.021 119.916 119.914 0.038 0.000 2.250 203 V HA -0.382 3.738 4.120 0.000 0.000 0.250 203 V C 2.574 178.686 176.094 0.029 0.000 1.060 203 V CA 2.752 65.072 62.300 0.034 0.000 1.030 203 V CB -0.834 31.003 31.823 0.024 0.000 0.643 203 V HN 0.527 nan 8.190 nan 0.000 0.445 204 R N -0.411 120.100 120.500 0.017 0.000 2.083 204 R HA -0.181 4.159 4.340 0.000 0.000 0.237 204 R C 2.311 178.605 176.300 -0.011 0.000 1.137 204 R CA 1.957 58.057 56.100 -0.001 0.000 0.951 204 R CB -0.345 29.948 30.300 -0.011 0.000 0.851 204 R HN 0.478 nan 8.270 nan 0.000 0.434 205 L N 0.532 121.758 121.223 0.004 0.000 2.046 205 L HA -0.195 4.145 4.340 0.000 0.000 0.208 205 L C 2.487 179.432 176.870 0.125 0.000 1.077 205 L CA 1.106 55.948 54.840 0.004 0.000 0.747 205 L CB -0.386 41.726 42.059 0.088 0.000 0.896 205 L HN 0.254 nan 8.230 nan 0.000 0.432 206 L N -0.421 120.894 121.223 0.153 0.000 1.976 206 L HA -0.225 4.115 4.340 0.000 0.000 0.209 206 L C 2.438 179.393 176.870 0.143 0.000 1.071 206 L CA 1.385 56.336 54.840 0.184 0.000 0.746 206 L CB -0.739 41.384 42.059 0.106 0.000 0.890 206 L HN 0.360 nan 8.230 nan 0.000 0.432 207 N N 0.062 118.808 118.700 0.076 0.000 2.137 207 N HA -0.241 4.499 4.740 0.000 0.000 0.190 207 N C 1.837 177.377 175.510 0.049 0.000 1.017 207 N CA 1.368 54.450 53.050 0.053 0.000 0.859 207 N CB -0.106 38.397 38.487 0.027 0.000 1.002 207 N HN 0.217 nan 8.380 nan 0.000 0.428 208 K N 0.371 120.776 120.400 0.007 0.000 2.116 208 K HA 0.050 4.370 4.320 0.000 0.000 0.203 208 K C 1.700 178.290 176.600 -0.017 0.000 1.052 208 K CA 0.641 56.896 56.287 -0.054 0.000 0.952 208 K CB -0.194 32.203 32.500 -0.172 0.000 0.729 208 K HN -0.032 nan 8.250 nan 0.000 0.446 209 F N 1.081 121.074 119.950 0.072 0.000 2.102 209 F HA -0.111 4.416 4.527 0.000 0.000 0.298 209 F C 2.304 178.201 175.800 0.163 0.000 1.105 209 F CA 1.568 59.641 58.000 0.122 0.000 1.239 209 F CB -0.602 38.443 39.000 0.076 0.000 0.991 209 F HN 0.120 nan 8.300 nan 0.000 0.474 210 E N 0.629 120.999 120.200 0.283 0.000 2.118 210 E HA -0.204 4.146 4.350 0.000 0.000 0.195 210 E C 1.929 178.607 176.600 0.130 0.000 0.992 210 E CA 1.606 58.105 56.400 0.164 0.000 0.804 210 E CB -0.265 29.494 29.700 0.099 0.000 0.741 210 E HN 0.464 nan 8.360 nan 0.000 0.458 211 E N -0.719 119.559 120.200 0.130 0.000 2.049 211 E HA -0.211 4.139 4.350 0.000 0.000 0.198 211 E C 1.908 178.591 176.600 0.139 0.000 1.007 211 E CA 1.381 57.839 56.400 0.097 0.000 0.809 211 E CB -0.414 29.338 29.700 0.086 0.000 0.749 211 E HN 0.336 nan 8.360 nan 0.000 0.450 212 F N 1.864 121.866 119.950 0.087 0.000 2.075 212 F HA -0.186 4.341 4.527 0.000 0.000 0.297 212 F C 2.474 178.417 175.800 0.237 0.000 1.113 212 F CA 1.676 59.783 58.000 0.177 0.000 1.218 212 F CB -0.147 38.965 39.000 0.186 0.000 0.984 212 F HN -0.204 nan 8.300 nan 0.000 0.472 213 R N -0.283 120.263 120.500 0.077 0.000 2.083 213 R HA -0.190 4.150 4.340 0.000 0.000 0.237 213 R C 2.581 178.823 176.300 -0.097 0.000 1.137 213 R CA 1.760 57.813 56.100 -0.078 0.000 0.951 213 R CB -0.894 29.430 30.300 0.040 0.000 0.851 213 R HN 0.399 nan 8.270 nan 0.000 0.434 214 S N 0.313 115.988 115.700 -0.042 0.000 2.402 214 S HA -0.125 4.346 4.470 0.000 0.000 0.229 214 S C 1.884 176.423 174.600 -0.103 0.000 1.021 214 S CA 1.285 59.453 58.200 -0.053 0.000 0.974 214 S CB -0.120 63.063 63.200 -0.028 0.000 0.800 214 S HN 0.347 nan 8.310 nan 0.000 0.484 215 K N -0.815 119.483 120.400 -0.170 0.000 2.097 215 K HA -0.118 4.202 4.320 0.000 0.000 0.206 215 K C 0.874 177.159 176.600 -0.526 0.000 1.049 215 K CA 1.525 57.586 56.287 -0.376 0.000 0.933 215 K CB -0.186 32.037 32.500 -0.463 0.000 0.717 215 K HN 0.565 nan 8.250 nan 0.000 0.442 216 W N 1.407 122.658 121.300 -0.081 0.000 3.239 216 W HA 0.170 4.831 4.660 0.000 0.000 0.348 216 W C -0.559 176.051 176.519 0.152 0.000 1.183 216 W CA -0.588 56.803 57.345 0.077 0.000 1.819 216 W CB 0.595 30.149 29.460 0.157 0.000 1.091 216 W HN 0.074 nan 8.180 nan 0.000 0.629 217 D N 0.624 121.103 120.400 0.131 0.000 2.697 217 D HA -0.149 4.491 4.640 0.000 0.000 0.238 217 D C -0.396 175.850 176.300 -0.090 0.000 1.152 217 D CA 0.738 54.778 54.000 0.066 0.000 0.666 217 D CB -1.433 39.449 40.800 0.138 0.000 1.037 217 D HN -0.046 nan 8.370 nan 0.000 0.423 218 V N 0.942 120.676 119.914 -0.300 0.000 2.427 218 V HA 0.165 4.285 4.120 0.000 0.000 0.268 218 V C -1.665 174.186 176.094 -0.405 0.000 1.046 218 V CA -1.090 60.751 62.300 -0.765 0.000 0.970 218 V CB 0.936 32.354 31.823 -0.676 0.000 1.001 218 V HN -0.010 nan 8.190 nan 0.000 0.476 219 P HA 0.247 nan 4.420 nan 0.000 0.266 219 P C -0.047 177.254 177.300 0.003 0.000 1.419 219 P CA 0.677 63.722 63.100 -0.091 0.000 1.112 219 P CB 0.332 32.034 31.700 0.003 0.000 1.438 220 T N 1.947 116.455 114.554 -0.076 0.000 2.658 220 T HA 0.432 4.782 4.350 0.000 0.000 0.306 220 T C -1.878 172.721 174.700 -0.169 0.000 1.544 220 T CA -0.507 61.533 62.100 -0.100 0.000 0.991 220 T CB 0.813 69.648 68.868 -0.055 0.000 1.774 220 T HN 0.006 nan 8.240 nan 0.000 0.479 221 Q N 1.207 120.886 119.800 -0.201 0.000 2.375 221 Q HA 0.624 4.964 4.340 0.000 0.000 0.271 221 Q C -0.689 175.201 176.000 -0.183 0.000 1.074 221 Q CA -0.777 54.887 55.803 -0.232 0.000 0.808 221 Q CB 2.020 30.538 28.738 -0.366 0.000 1.327 221 Q HN 0.781 nan 8.270 nan 0.000 0.441 222 T N -2.347 112.115 114.554 -0.153 0.000 2.929 222 T HA 0.776 5.126 4.350 0.000 0.000 0.284 222 T C -0.451 174.163 174.700 -0.144 0.000 1.014 222 T CA -0.731 61.270 62.100 -0.165 0.000 1.051 222 T CB 1.294 70.111 68.868 -0.085 0.000 1.028 222 T HN 0.698 nan 8.240 nan 0.000 0.485 223 C N 2.427 121.615 119.300 -0.187 0.000 2.931 223 C HA 0.610 5.070 4.460 0.000 0.000 0.370 223 C C -1.199 173.708 174.990 -0.137 0.000 1.071 223 C CA -0.453 58.514 59.018 -0.086 0.000 1.266 223 C CB 0.625 28.397 27.740 0.052 0.000 1.691 223 C HN 0.943 nan 8.230 nan 0.000 0.511 224 V N 6.682 126.556 119.914 -0.066 0.000 2.357 224 V HA 0.401 4.521 4.120 0.000 0.000 0.284 224 V C -0.302 175.714 176.094 -0.129 0.000 1.018 224 V CA -0.372 61.892 62.300 -0.061 0.000 0.841 224 V CB 1.448 33.295 31.823 0.041 0.000 0.991 224 V HN 0.685 nan 8.190 nan 0.000 0.437 225 L N 5.864 126.904 121.223 -0.304 0.000 2.395 225 L HA 0.592 4.932 4.340 0.000 0.000 0.268 225 L C 0.639 177.313 176.870 -0.327 0.000 1.223 225 L CA 0.876 55.303 54.840 -0.689 0.000 1.093 225 L CB -0.268 41.040 42.059 -1.251 0.000 1.349 225 L HN 0.779 nan 8.230 nan 0.000 0.427 226 A N 0.882 123.659 122.820 -0.070 0.000 2.578 226 A HA 0.523 4.843 4.320 0.000 0.000 0.255 226 A C -0.475 177.205 177.584 0.160 0.000 1.251 226 A CA -0.531 51.540 52.037 0.056 0.000 0.882 226 A CB 0.569 19.606 19.000 0.062 0.000 1.416 226 A HN 0.512 nan 8.150 nan 0.000 0.462 227 H N -0.262 118.854 119.070 0.077 0.000 2.707 227 H HA 0.167 4.723 4.556 0.000 0.000 0.359 227 H C 1.406 176.754 175.328 0.034 0.000 1.113 227 H CA 0.888 56.977 56.048 0.068 0.000 1.422 227 H CB 1.701 31.508 29.762 0.076 0.000 1.443 227 H HN 0.371 nan 8.280 nan 0.000 0.591 228 V N 5.325 124.985 119.914 -0.422 0.000 2.287 228 V HA -0.260 3.860 4.120 0.000 0.000 0.248 228 V C 2.068 178.164 176.094 0.005 0.000 1.053 228 V CA 2.255 64.419 62.300 -0.225 0.000 1.027 228 V CB -0.331 31.269 31.823 -0.371 0.000 0.646 228 V HN 0.775 nan 8.190 nan 0.000 0.447 229 K N -0.585 119.940 120.400 0.210 0.000 2.152 229 K HA -0.145 4.175 4.320 0.000 0.000 0.206 229 K C 2.058 178.757 176.600 0.165 0.000 1.048 229 K CA 1.910 58.337 56.287 0.232 0.000 0.933 229 K CB -0.419 32.269 32.500 0.314 0.000 0.721 229 K HN 0.575 nan 8.250 nan 0.000 0.447 230 T N 1.384 116.055 114.554 0.195 0.000 2.732 230 T HA -0.115 4.235 4.350 0.000 0.000 0.261 230 T C 0.949 175.696 174.700 0.078 0.000 1.040 230 T CA 0.837 63.007 62.100 0.116 0.000 1.145 230 T CB -0.064 68.879 68.868 0.125 0.000 0.866 230 T HN 0.282 nan 8.240 nan 0.000 0.427 237 R N 0.664 121.174 120.500 0.016 0.000 2.310 237 R HA 0.182 4.522 4.340 0.000 0.000 0.202 237 R C 0.607 176.915 176.300 0.013 0.000 0.933 237 R CA 0.851 56.960 56.100 0.015 0.000 1.054 237 R CB 0.829 31.139 30.300 0.017 0.000 0.985 237 R HN 0.348 nan 8.270 nan 0.000 0.489 238 G N 0.245 109.052 108.800 0.013 0.000 2.141 238 G HA2 -0.270 3.690 3.960 0.000 0.000 0.231 238 G HA3 -0.270 3.690 3.960 0.000 0.000 0.231 238 G C 0.073 174.981 174.900 0.014 0.000 0.984 238 G CA -0.088 45.019 45.100 0.011 0.000 0.660 238 G HN 0.453 nan 8.290 nan 0.000 0.525 239 A N 1.084 123.915 122.820 0.018 0.000 2.366 239 A HA 0.734 5.054 4.320 0.000 0.000 0.272 239 A C -1.418 176.179 177.584 0.022 0.000 1.135 239 A CA -0.990 51.062 52.037 0.024 0.000 0.804 239 A CB 0.574 19.593 19.000 0.031 0.000 1.064 239 A HN 0.257 nan 8.150 nan 0.000 0.499 240 P HA 0.318 nan 4.420 nan 0.000 0.286 240 P C -0.528 176.782 177.300 0.017 0.000 1.269 240 P CA 0.063 63.172 63.100 0.015 0.000 0.787 240 P CB 1.379 33.089 31.700 0.017 0.000 0.920 241 T N 1.335 115.886 114.554 -0.004 0.000 2.886 241 T HA 0.530 4.880 4.350 0.000 0.000 0.292 241 T C 1.345 176.014 174.700 -0.053 0.000 1.012 241 T CA -0.211 61.878 62.100 -0.017 0.000 0.982 241 T CB 1.047 69.910 68.868 -0.009 0.000 1.018 241 T HN 0.369 nan 8.240 nan 0.000 0.451 242 G N 3.385 112.136 108.800 -0.082 0.000 2.404 242 G HA2 0.200 4.160 3.960 0.000 0.000 0.214 242 G HA3 0.200 4.160 3.960 0.000 0.000 0.214 242 G C 0.216 175.024 174.900 -0.153 0.000 1.189 242 G CA 0.591 45.605 45.100 -0.142 0.000 0.789 242 G HN 0.592 nan 8.290 nan 0.000 0.533 243 L N 0.067 121.226 121.223 -0.106 0.000 2.341 243 L HA 0.578 4.918 4.340 0.000 0.000 0.267 243 L C -1.005 175.856 176.870 -0.015 0.000 1.009 243 L CA -1.083 53.717 54.840 -0.067 0.000 0.819 243 L CB 2.780 44.839 42.059 -0.000 0.000 1.323 243 L HN -0.199 nan 8.230 nan 0.000 0.425 244 V N 1.813 121.700 119.914 -0.046 0.000 2.384 244 V HA 0.319 4.439 4.120 0.000 0.000 0.287 244 V C -0.512 175.524 176.094 -0.096 0.000 1.020 244 V CA -0.408 61.857 62.300 -0.058 0.000 0.850 244 V CB 1.423 33.186 31.823 -0.100 0.000 0.987 244 V HN 0.424 nan 8.190 nan 0.000 0.436 245 F N 4.439 124.266 119.950 -0.204 0.000 2.379 245 F HA 0.752 5.280 4.527 0.000 0.000 0.332 245 F C -0.024 175.576 175.800 -0.333 0.000 1.096 245 F CA 0.097 57.906 58.000 -0.318 0.000 1.105 245 F CB 1.556 40.349 39.000 -0.344 0.000 1.189 245 F HN 0.521 nan 8.300 nan 0.000 0.515 246 Q N 2.845 121.860 119.800 -1.309 0.000 2.403 246 Q HA 0.306 4.646 4.340 0.000 0.000 0.267 246 Q C -1.586 173.801 176.000 -1.022 0.000 0.991 246 Q CA -0.579 54.639 55.803 -0.975 0.000 0.906 246 Q CB 2.063 30.370 28.738 -0.718 0.000 1.422 246 Q HN 0.631 nan 8.270 nan 0.000 0.400 247 S N 3.592 118.808 115.700 -0.806 0.000 2.528 247 S HA 0.695 5.165 4.470 0.000 0.000 0.277 247 S C 0.129 174.288 174.600 -0.734 0.000 1.297 247 S CA -0.385 57.389 58.200 -0.710 0.000 1.052 247 S CB -0.213 62.529 63.200 -0.763 0.000 0.917 247 S HN 0.518 nan 8.310 nan 0.000 0.492 248 I N -0.485 119.838 120.570 -0.412 0.000 2.892 248 I HA 0.992 5.162 4.170 0.000 0.000 0.306 248 I C -0.428 175.685 176.117 -0.007 0.000 1.078 248 I CA -1.363 59.860 61.300 -0.129 0.000 1.032 248 I CB 2.007 39.922 38.000 -0.140 0.000 1.229 248 I HN 0.588 nan 8.210 nan 0.000 0.435 249 A N 2.124 124.957 122.820 0.022 0.000 2.435 249 A HA 0.771 5.091 4.320 0.000 0.000 0.296 249 A C 0.419 177.903 177.584 -0.167 0.000 1.147 249 A CA -0.336 51.714 52.037 0.021 0.000 0.775 249 A CB 1.302 20.366 19.000 0.107 0.000 1.340 249 A HN 1.053 nan 8.150 nan 0.000 0.427 250 G N 0.008 108.730 108.800 -0.130 0.000 3.448 250 G HA2 0.438 4.398 3.960 0.000 0.000 0.261 250 G HA3 0.438 4.398 3.960 0.000 0.000 0.261 250 G C 0.220 175.034 174.900 -0.143 0.000 1.173 250 G CA 0.793 45.808 45.100 -0.142 0.000 0.835 250 G HN 1.462 nan 8.290 nan 0.000 0.534 251 S N -1.954 113.638 115.700 -0.180 0.000 2.550 251 S HA 0.375 4.845 4.470 0.000 0.000 0.270 251 S C 0.412 174.881 174.600 -0.219 0.000 1.145 251 S CA -0.524 57.577 58.200 -0.165 0.000 0.852 251 S CB 2.166 65.290 63.200 -0.128 0.000 1.119 251 S HN 0.093 nan 8.310 nan 0.000 0.465 252 E N 1.530 121.615 120.200 -0.192 0.000 2.077 252 E HA -0.198 4.152 4.350 0.000 0.000 0.193 252 E C 1.800 178.276 176.600 -0.208 0.000 0.989 252 E CA 1.406 57.680 56.400 -0.210 0.000 0.800 252 E CB -0.150 29.461 29.700 -0.149 0.000 0.746 252 E HN 0.701 nan 8.360 nan 0.000 0.452 253 K N -0.119 120.183 120.400 -0.164 0.000 2.034 253 K HA -0.193 4.127 4.320 0.000 0.000 0.214 253 K C 2.109 178.592 176.600 -0.195 0.000 1.051 253 K CA 1.899 58.093 56.287 -0.154 0.000 0.931 253 K CB -0.551 31.876 32.500 -0.122 0.000 0.715 253 K HN 0.231 nan 8.250 nan 0.000 0.446 254 G N 0.649 109.327 108.800 -0.204 0.000 2.418 254 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 254 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 254 G C 1.289 176.052 174.900 -0.229 0.000 1.158 254 G CA 0.844 45.805 45.100 -0.232 0.000 0.771 254 G HN 0.325 nan 8.290 nan 0.000 0.545 255 N N 0.440 118.952 118.700 -0.314 0.000 2.188 255 N HA -0.065 4.675 4.740 0.000 0.000 0.184 255 N C 2.373 177.527 175.510 -0.594 0.000 1.018 255 N CA 1.467 54.113 53.050 -0.673 0.000 0.858 255 N CB -0.759 37.095 38.487 -1.055 0.000 0.989 255 N HN 0.208 nan 8.380 nan 0.000 0.426 256 T N 1.053 115.387 114.554 -0.366 0.000 2.684 256 T HA -0.096 4.254 4.350 0.000 0.000 0.267 256 T C 1.917 176.522 174.700 -0.159 0.000 1.036 256 T CA 1.524 63.489 62.100 -0.225 0.000 1.148 256 T CB -0.429 68.340 68.868 -0.165 0.000 0.863 256 T HN 0.346 nan 8.240 nan 0.000 0.436 257 A N 0.412 123.111 122.820 -0.201 0.000 2.076 257 A HA 0.009 4.329 4.320 0.000 0.000 0.220 257 A C 1.706 179.176 177.584 -0.189 0.000 1.160 257 A CA 1.162 53.067 52.037 -0.219 0.000 0.653 257 A CB -0.810 17.997 19.000 -0.321 0.000 0.801 257 A HN 0.489 nan 8.150 nan 0.000 0.455 258 F N -0.988 118.942 119.950 -0.033 0.000 2.776 258 F HA 0.331 4.858 4.527 0.000 0.000 0.300 258 F C 1.802 177.795 175.800 0.321 0.000 1.116 258 F CA 0.378 58.471 58.000 0.154 0.000 1.375 258 F CB 0.023 39.199 39.000 0.293 0.000 1.109 258 F HN 0.350 nan 8.300 nan 0.000 0.585 259 G N 0.722 109.709 108.800 0.311 0.000 2.165 259 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 259 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 259 G C -0.131 175.040 174.900 0.452 0.000 1.035 259 G CA 0.126 45.412 45.100 0.310 0.000 0.744 259 G HN 0.424 nan 8.290 nan 0.000 0.501 260 F N -1.215 118.845 119.950 0.183 0.000 2.711 260 F HA 0.832 5.359 4.527 0.000 0.000 0.313 260 F C -0.688 175.152 175.800 0.067 0.000 1.141 260 F CA -0.991 57.079 58.000 0.116 0.000 0.941 260 F CB 1.042 40.075 39.000 0.055 0.000 1.349 260 F HN 0.200 nan 8.300 nan 0.000 0.464 261 D N -0.409 120.105 120.400 0.190 0.000 2.744 261 D HA 0.366 5.006 4.640 0.000 0.000 0.304 261 D C 0.841 177.347 176.300 0.344 0.000 1.179 261 D CA -0.237 53.818 54.000 0.091 0.000 1.024 261 D CB 0.940 41.767 40.800 0.044 0.000 1.453 261 D HN 0.847 nan 8.370 nan 0.000 0.529 262 G N -0.316 108.688 108.800 0.340 0.000 2.442 262 G HA2 -0.106 3.854 3.960 0.000 0.000 0.219 262 G HA3 -0.106 3.854 3.960 0.000 0.000 0.219 262 G C 1.347 176.440 174.900 0.322 0.000 1.141 262 G CA 1.492 46.865 45.100 0.455 0.000 0.763 262 G HN 0.668 nan 8.290 nan 0.000 0.554 263 A N 0.041 122.992 122.820 0.218 0.000 2.066 263 A HA 0.095 4.415 4.320 0.000 0.000 0.218 263 A C 2.477 180.145 177.584 0.140 0.000 1.157 263 A CA 2.156 54.292 52.037 0.164 0.000 0.670 263 A CB -0.536 18.534 19.000 0.118 0.000 0.804 263 A HN 0.287 nan 8.150 nan 0.000 0.453 264 T N 0.511 115.157 114.554 0.153 0.000 2.770 264 T HA -0.064 4.286 4.350 0.000 0.000 0.263 264 T C 1.778 176.501 174.700 0.039 0.000 1.039 264 T CA 1.310 63.483 62.100 0.122 0.000 1.142 264 T CB -0.222 68.765 68.868 0.198 0.000 0.868 264 T HN 0.311 nan 8.240 nan 0.000 0.435 265 I N 1.512 122.071 120.570 -0.018 0.000 2.179 265 I HA -0.079 4.091 4.170 0.000 0.000 0.242 265 I C 2.617 178.635 176.117 -0.165 0.000 1.088 265 I CA 1.373 62.509 61.300 -0.273 0.000 1.357 265 I CB -1.301 36.213 38.000 -0.811 0.000 1.051 265 I HN 0.236 nan 8.210 nan 0.000 0.409 266 E N 1.345 121.582 120.200 0.062 0.000 2.110 266 E HA -0.259 4.091 4.350 0.000 0.000 0.193 266 E C 2.139 178.806 176.600 0.111 0.000 0.988 266 E CA 1.542 58.081 56.400 0.232 0.000 0.804 266 E CB -0.216 29.666 29.700 0.304 0.000 0.745 266 E HN 0.484 nan 8.360 nan 0.000 0.458 267 E N -0.850 119.395 120.200 0.075 0.000 2.150 267 E HA -0.153 4.197 4.350 0.000 0.000 0.193 267 E C 1.813 178.429 176.600 0.027 0.000 0.985 267 E CA 0.916 57.347 56.400 0.052 0.000 0.814 267 E CB -0.171 29.561 29.700 0.053 0.000 0.752 267 E HN 0.348 nan 8.360 nan 0.000 0.466 268 A N 1.152 123.973 122.820 0.001 0.000 1.968 268 A HA -0.125 4.195 4.320 0.000 0.000 0.217 268 A C 2.127 179.697 177.584 -0.023 0.000 1.169 268 A CA 1.160 53.182 52.037 -0.026 0.000 0.638 268 A CB -0.386 18.570 19.000 -0.073 0.000 0.812 268 A HN 0.161 nan 8.150 nan 0.000 0.446 269 R N -0.273 120.225 120.500 -0.003 0.000 2.070 269 R HA -0.168 4.172 4.340 0.000 0.000 0.233 269 R C 2.318 178.633 176.300 0.025 0.000 1.137 269 R CA 1.917 58.031 56.100 0.023 0.000 0.945 269 R CB -0.339 30.024 30.300 0.105 0.000 0.845 269 R HN 0.653 nan 8.270 nan 0.000 0.430 270 Q N 0.066 119.889 119.800 0.038 0.000 2.170 270 Q HA -0.172 4.168 4.340 0.000 0.000 0.203 270 Q C 2.057 178.067 176.000 0.015 0.000 0.976 270 Q CA 1.159 56.980 55.803 0.029 0.000 0.858 270 Q CB -0.053 28.707 28.738 0.036 0.000 0.907 270 Q HN 0.268 nan 8.270 nan 0.000 0.433 271 L N 0.144 121.374 121.223 0.011 0.000 2.179 271 L HA 0.011 4.351 4.340 0.000 0.000 0.208 271 L C 2.061 178.928 176.870 -0.005 0.000 1.096 271 L CA 1.567 56.410 54.840 0.005 0.000 0.779 271 L CB -0.450 41.612 42.059 0.006 0.000 0.922 271 L HN 0.075 nan 8.230 nan 0.000 0.443 272 A N -0.756 122.056 122.820 -0.013 0.000 1.968 272 A HA -0.060 4.260 4.320 0.000 0.000 0.217 272 A C 2.177 179.747 177.584 -0.023 0.000 1.169 272 A CA 1.458 53.480 52.037 -0.025 0.000 0.638 272 A CB -0.667 18.308 19.000 -0.041 0.000 0.812 272 A HN 0.470 nan 8.150 nan 0.000 0.446 273 L N -1.144 120.072 121.223 -0.012 0.000 2.156 273 L HA -0.148 4.192 4.340 0.000 0.000 0.208 273 L C 2.793 179.660 176.870 -0.006 0.000 1.095 273 L CA 1.523 56.358 54.840 -0.008 0.000 0.770 273 L CB -0.375 41.685 42.059 0.002 0.000 0.914 273 L HN 0.563 nan 8.230 nan 0.000 0.439 274 Q N -0.085 119.713 119.800 -0.003 0.000 2.163 274 Q HA -0.115 4.225 4.340 0.000 0.000 0.198 274 Q C 1.420 177.417 176.000 -0.004 0.000 0.954 274 Q CA 1.591 57.393 55.803 -0.001 0.000 0.851 274 Q CB 0.383 29.123 28.738 0.003 0.000 0.928 274 Q HN 0.476 nan 8.270 nan 0.000 0.459 275 S N -1.922 113.774 115.700 -0.007 0.000 3.053 275 S HA 0.336 4.806 4.470 0.000 0.000 0.255 275 S C 0.335 174.927 174.600 -0.013 0.000 0.976 275 S CA -0.259 57.936 58.200 -0.008 0.000 1.159 275 S CB 0.709 63.907 63.200 -0.002 0.000 1.110 275 S HN 0.312 nan 8.310 nan 0.000 0.633 276 G N 0.767 109.554 108.800 -0.021 0.000 2.651 276 G HA2 0.558 4.518 3.960 0.000 0.000 0.260 276 G HA3 0.558 4.518 3.960 0.000 0.000 0.260 276 G C 0.777 175.655 174.900 -0.038 0.000 1.216 276 G CA -0.249 44.832 45.100 -0.032 0.000 0.913 276 G HN 0.714 nan 8.290 nan 0.000 0.535 277 A N -0.786 122.005 122.820 -0.049 0.000 2.308 277 A HA 0.674 4.994 4.320 0.000 0.000 0.217 277 A C 1.279 178.814 177.584 -0.082 0.000 1.216 277 A CA 0.895 52.901 52.037 -0.053 0.000 0.864 277 A CB -0.204 18.770 19.000 -0.043 0.000 0.902 277 A HN 1.255 nan 8.150 nan 0.000 0.499 278 A N -0.895 121.860 122.820 -0.109 0.000 2.306 278 A HA 0.532 4.852 4.320 0.000 0.000 0.314 278 A C 1.192 178.713 177.584 -0.104 0.000 1.164 278 A CA 0.176 52.119 52.037 -0.157 0.000 0.822 278 A CB 0.269 19.123 19.000 -0.243 0.000 1.130 278 A HN 0.161 nan 8.150 nan 0.000 0.496 279 T N 1.292 115.795 114.554 -0.085 0.000 2.746 279 T HA 0.300 4.650 4.350 0.000 0.000 0.267 279 T C 1.251 175.963 174.700 0.020 0.000 1.039 279 T CA 1.888 63.989 62.100 0.001 0.000 1.142 279 T CB -0.657 68.274 68.868 0.106 0.000 0.866 279 T HN 2.201 nan 8.240 nan 0.000 0.444 280 G N 1.149 109.950 108.800 0.003 0.000 2.627 280 G HA2 -0.131 3.829 3.960 0.000 0.000 0.214 280 G HA3 -0.131 3.829 3.960 0.000 0.000 0.214 280 G C -2.272 172.719 174.900 0.153 0.000 1.331 280 G CA -0.260 44.855 45.100 0.024 0.000 0.891 280 G HN 0.144 nan 8.290 nan 0.000 0.539 281 P HA 0.053 nan 4.420 nan 0.000 0.241 281 P C 0.329 177.649 177.300 0.033 0.000 1.191 281 P CA 0.604 63.729 63.100 0.042 0.000 0.771 281 P CB -0.197 31.525 31.700 0.037 0.000 0.929 282 N N 0.711 119.436 118.700 0.043 0.000 2.462 282 N HA 0.290 5.030 4.740 0.000 0.000 0.242 282 N C 0.031 175.519 175.510 -0.037 0.000 1.010 282 N CA -0.535 52.546 53.050 0.052 0.000 0.939 282 N CB 1.200 39.782 38.487 0.157 0.000 1.127 282 N HN -0.065 nan 8.380 nan 0.000 0.509 286 F N 3.567 123.526 119.950 0.015 0.000 2.470 286 F HA 0.651 5.178 4.527 0.000 0.000 0.329 286 F C 0.311 175.966 175.800 -0.242 0.000 1.072 286 F CA -0.877 56.933 58.000 -0.316 0.000 0.989 286 F CB 1.718 40.650 39.000 -0.113 0.000 1.193 286 F HN 0.428 nan 8.300 nan 0.000 0.481 287 E N 0.641 120.714 120.200 -0.211 0.000 2.210 287 E HA 0.468 4.818 4.350 0.000 0.000 0.266 287 E C -0.838 175.765 176.600 0.005 0.000 0.883 287 E CA -0.461 55.920 56.400 -0.031 0.000 0.761 287 E CB 1.742 31.447 29.700 0.009 0.000 1.156 287 E HN 0.813 nan 8.360 nan 0.000 0.412 288 T N 0.512 115.131 114.554 0.108 0.000 2.735 288 T HA 0.955 5.305 4.350 0.000 0.000 0.262 288 T C 0.428 175.183 174.700 0.092 0.000 0.955 288 T CA -0.205 61.954 62.100 0.098 0.000 1.022 288 T CB 1.729 70.702 68.868 0.175 0.000 1.455 288 T HN 0.611 nan 8.240 nan 0.000 0.583 301 G N 0.348 109.136 108.800 -0.020 0.000 2.179 301 G HA2 0.088 4.049 3.960 0.000 0.000 0.260 301 G HA3 0.088 4.049 3.960 0.000 0.000 0.260 301 G C 0.110 175.005 174.900 -0.008 0.000 0.977 301 G CA 0.445 45.539 45.100 -0.009 0.000 0.641 301 G HN 1.795 nan 8.290 nan 0.000 0.533 302 V N 2.977 122.881 119.914 -0.017 0.000 2.472 302 V HA 0.501 4.621 4.120 0.000 0.000 0.290 302 V C 0.501 176.581 176.094 -0.022 0.000 1.037 302 V CA -0.649 61.639 62.300 -0.020 0.000 0.908 302 V CB 1.741 33.547 31.823 -0.028 0.000 0.985 302 V HN 0.479 nan 8.190 nan 0.000 0.454 303 D N 3.352 123.740 120.400 -0.020 0.000 2.362 303 D HA 0.031 4.671 4.640 0.000 0.000 0.242 303 D C 0.753 177.034 176.300 -0.031 0.000 1.132 303 D CA -0.323 53.664 54.000 -0.021 0.000 0.907 303 D CB 1.385 42.175 40.800 -0.017 0.000 1.195 303 D HN 0.558 nan 8.370 nan 0.000 0.429 304 Q N 0.288 120.070 119.800 -0.031 0.000 2.096 304 Q HA -0.166 4.174 4.340 0.000 0.000 0.208 304 Q C 2.161 178.134 176.000 -0.045 0.000 0.993 304 Q CA 1.867 57.647 55.803 -0.038 0.000 0.862 304 Q CB -0.087 28.631 28.738 -0.033 0.000 0.915 304 Q HN 0.484 nan 8.270 nan 0.000 0.416 305 V N 0.563 120.459 119.914 -0.030 0.000 2.295 305 V HA -0.205 3.915 4.120 0.000 0.000 0.246 305 V C 1.406 177.473 176.094 -0.044 0.000 1.049 305 V CA 1.641 63.926 62.300 -0.024 0.000 1.024 305 V CB -0.744 31.081 31.823 0.002 0.000 0.648 305 V HN 0.389 nan 8.190 nan 0.000 0.447 309 A N 1.300 123.854 122.820 -0.443 0.000 1.908 309 A HA -0.151 4.169 4.320 0.000 0.000 0.218 309 A C 2.027 179.488 177.584 -0.205 0.000 1.181 309 A CA 1.864 53.720 52.037 -0.302 0.000 0.627 309 A CB -0.488 18.475 19.000 -0.063 0.000 0.818 309 A HN 0.222 nan 8.150 nan 0.000 0.445 310 R N -1.132 119.273 120.500 -0.158 0.000 2.148 310 R HA -0.066 4.275 4.340 0.000 0.000 0.223 310 R C 2.086 178.367 176.300 -0.031 0.000 1.088 310 R CA 1.182 57.245 56.100 -0.062 0.000 0.985 310 R CB -0.685 29.580 30.300 -0.059 0.000 0.880 310 R HN 0.617 nan 8.270 nan 0.000 0.451 311 C N -0.088 119.132 119.300 -0.133 0.000 2.425 311 C HA -0.088 4.372 4.460 0.000 0.000 0.277 311 C C 2.187 177.281 174.990 0.173 0.000 1.280 311 C CA 0.324 59.327 59.018 -0.025 0.000 1.744 311 C CB -0.840 26.839 27.740 -0.103 0.000 1.989 311 C HN 0.428 nan 8.230 nan 0.000 0.491 312 Y N 1.549 121.897 120.300 0.079 0.000 2.200 312 Y HA 0.048 4.598 4.550 0.000 0.000 0.290 312 Y C 2.703 178.642 175.900 0.065 0.000 1.137 312 Y CA 0.983 59.125 58.100 0.070 0.000 1.163 312 Y CB -1.780 36.701 38.460 0.035 0.000 0.988 312 Y HN 0.317 nan 8.280 nan 0.000 0.518 313 G N -0.592 108.331 108.800 0.204 0.000 2.450 313 G HA2 -0.309 3.651 3.960 0.000 0.000 0.220 313 G HA3 -0.309 3.651 3.960 0.000 0.000 0.220 313 G C 1.692 176.662 174.900 0.117 0.000 1.130 313 G CA 0.884 46.057 45.100 0.121 0.000 0.760 313 G HN 0.413 nan 8.290 nan 0.000 0.557 314 F N 2.200 122.161 119.950 0.018 0.000 2.098 314 F HA 0.210 4.737 4.527 0.000 0.000 0.294 314 F C 2.802 178.646 175.800 0.074 0.000 1.107 314 F CA 1.306 59.323 58.000 0.027 0.000 1.234 314 F CB -0.439 38.565 39.000 0.007 0.000 1.002 314 F HN 0.211 nan 8.300 nan 0.000 0.472 315 A N 0.459 123.322 122.820 0.072 0.000 1.927 315 A HA -0.334 3.987 4.320 0.000 0.000 0.220 315 A C 2.139 179.811 177.584 0.146 0.000 1.185 315 A CA 2.274 54.335 52.037 0.040 0.000 0.639 315 A CB -1.008 18.131 19.000 0.232 0.000 0.820 315 A HN 0.418 nan 8.150 nan 0.000 0.451 316 K N 0.035 120.473 120.400 0.063 0.000 2.211 316 K HA -0.180 4.140 4.320 0.000 0.000 0.204 316 K C 1.828 178.367 176.600 -0.102 0.000 1.047 316 K CA 1.915 58.209 56.287 0.011 0.000 0.935 316 K CB -0.191 32.307 32.500 -0.002 0.000 0.728 316 K HN 0.314 nan 8.250 nan 0.000 0.452 317 K N -0.469 119.753 120.400 -0.297 0.000 2.283 317 K HA -0.044 4.276 4.320 0.000 0.000 0.202 317 K C 0.469 176.616 176.600 -0.756 0.000 1.048 317 K CA 1.207 57.123 56.287 -0.619 0.000 0.948 317 K CB -0.077 31.844 32.500 -0.965 0.000 0.742 317 K HN 0.228 nan 8.250 nan 0.000 0.458 318 F N 1.016 120.935 119.950 -0.053 0.000 2.668 318 F HA 0.253 4.780 4.527 0.000 0.000 0.301 318 F C -0.401 175.436 175.800 0.061 0.000 1.106 318 F CA -0.822 57.196 58.000 0.031 0.000 1.289 318 F CB 0.069 39.146 39.000 0.128 0.000 1.006 318 F HN -0.119 nan 8.300 nan 0.000 0.535 319 D N 2.026 122.511 120.400 0.142 0.000 2.980 319 D HA -0.162 4.478 4.640 0.000 0.000 0.218 319 D C -2.424 173.947 176.300 0.119 0.000 1.225 319 D CA 0.335 54.396 54.000 0.101 0.000 0.804 319 D CB -0.680 40.153 40.800 0.056 0.000 0.906 319 D HN 0.199 nan 8.370 nan 0.000 0.396 320 P HA 0.067 nan 4.420 nan 0.000 0.279 320 P C 0.738 178.084 177.300 0.077 0.000 1.252 320 P CA -0.636 62.505 63.100 0.069 0.000 0.811 320 P CB 0.674 32.417 31.700 0.072 0.000 1.035 321 F N 1.909 121.784 119.950 -0.124 0.000 2.206 321 F HA 0.126 4.653 4.527 0.000 0.000 0.298 321 F C 0.331 176.006 175.800 -0.208 0.000 1.090 321 F CA 1.350 59.246 58.000 -0.173 0.000 1.323 321 F CB 0.109 38.969 39.000 -0.234 0.000 1.028 321 F HN 0.107 nan 8.300 nan 0.000 0.492 322 L N 0.124 121.235 121.223 -0.187 0.000 2.434 322 L HA 0.572 4.912 4.340 0.000 0.000 0.260 322 L C -1.492 175.482 176.870 0.174 0.000 0.983 322 L CA -1.031 53.699 54.840 -0.183 0.000 0.820 322 L CB 2.542 44.278 42.059 -0.538 0.000 1.361 322 L HN -0.474 nan 8.230 nan 0.000 0.410 323 V N 1.351 121.451 119.914 0.310 0.000 2.612 323 V HA 0.467 4.587 4.120 0.000 0.000 0.301 323 V C -1.037 175.219 176.094 0.270 0.000 1.059 323 V CA -0.689 61.800 62.300 0.314 0.000 0.886 323 V CB 2.039 33.994 31.823 0.220 0.000 1.007 323 V HN 0.674 nan 8.190 nan 0.000 0.426 324 N N 1.648 120.540 118.700 0.319 0.000 2.372 324 N HA 0.494 5.234 4.740 0.000 0.000 0.285 324 N C -0.375 175.250 175.510 0.191 0.000 1.008 324 N CA -0.246 52.939 53.050 0.226 0.000 0.880 324 N CB 2.361 41.058 38.487 0.350 0.000 1.239 324 N HN 0.713 nan 8.380 nan 0.000 0.484 325 T N 0.446 115.083 114.554 0.138 0.000 2.918 325 T HA 0.534 4.885 4.350 0.000 0.000 0.283 325 T C -0.624 174.141 174.700 0.109 0.000 1.001 325 T CA -0.401 61.792 62.100 0.154 0.000 1.041 325 T CB 0.599 69.570 68.868 0.171 0.000 1.028 325 T HN 0.071 nan 8.240 nan 0.000 0.511 326 V N 5.283 125.253 119.914 0.092 0.000 2.376 326 V HA 0.546 4.666 4.120 0.000 0.000 0.287 326 V C 0.116 176.225 176.094 0.024 0.000 1.015 326 V CA -0.749 61.595 62.300 0.074 0.000 0.834 326 V CB 1.052 32.928 31.823 0.090 0.000 1.001 326 V HN 0.846 nan 8.190 nan 0.000 0.428 327 V N 2.145 122.057 119.914 -0.003 0.000 2.919 327 V HA 1.122 5.242 4.120 0.000 0.000 0.316 327 V C 0.177 176.196 176.094 -0.124 0.000 1.077 327 V CA -0.358 61.891 62.300 -0.086 0.000 0.977 327 V CB 1.893 33.650 31.823 -0.110 0.000 1.039 327 V HN 0.956 nan 8.190 nan 0.000 0.441 328 G N 1.071 109.719 108.800 -0.254 0.000 2.706 328 G HA2 0.646 4.606 3.960 0.000 0.000 0.297 328 G HA3 0.646 4.606 3.960 0.000 0.000 0.297 328 G C -1.597 173.073 174.900 -0.382 0.000 1.403 328 G CA -0.592 44.373 45.100 -0.225 0.000 0.954 328 G HN 0.619 nan 8.290 nan 0.000 0.500 329 F N 1.140 121.150 119.950 0.100 0.000 2.508 329 F HA 0.597 5.124 4.527 0.000 0.000 0.329 329 F C 1.053 176.967 175.800 0.190 0.000 1.198 329 F CA -0.191 57.929 58.000 0.200 0.000 1.268 329 F CB 0.220 39.366 39.000 0.244 0.000 1.584 329 F HN 0.591 nan 8.300 nan 0.000 0.570 336 Y N -1.183 119.137 120.300 0.033 0.000 2.765 336 Y HA 0.734 5.284 4.550 0.000 0.000 0.350 336 Y C -1.256 174.672 175.900 0.048 0.000 1.196 336 Y CA -0.986 57.133 58.100 0.032 0.000 1.119 336 Y CB 0.670 39.145 38.460 0.025 0.000 1.368 336 Y HN 0.999 nan 8.280 nan 0.000 0.463 337 D N 0.893 121.347 120.400 0.090 0.000 2.163 337 D HA 0.231 4.871 4.640 0.000 0.000 0.248 337 D C 1.027 177.449 176.300 0.203 0.000 1.035 337 D CA 0.406 54.414 54.000 0.014 0.000 0.872 337 D CB 2.339 43.165 40.800 0.044 0.000 1.183 337 D HN 0.790 nan 8.370 nan 0.000 0.445 338 S N 3.492 119.293 115.700 0.168 0.000 2.420 338 S HA -0.296 4.174 4.470 0.000 0.000 0.237 338 S C 1.627 176.443 174.600 0.361 0.000 1.023 338 S CA 1.535 59.989 58.200 0.423 0.000 0.991 338 S CB -0.423 62.970 63.200 0.323 0.000 0.792 338 S HN 0.694 nan 8.310 nan 0.000 0.488 339 K N 1.323 121.849 120.400 0.210 0.000 2.211 339 K HA -0.165 4.155 4.320 0.000 0.000 0.204 339 K C 2.141 178.820 176.600 0.132 0.000 1.047 339 K CA 1.640 58.018 56.287 0.153 0.000 0.935 339 K CB -0.459 32.100 32.500 0.099 0.000 0.728 339 K HN 0.508 nan 8.250 nan 0.000 0.452 340 Q N 0.801 120.688 119.800 0.145 0.000 2.167 340 Q HA -0.067 4.273 4.340 0.000 0.000 0.202 340 Q C 2.192 178.199 176.000 0.011 0.000 0.970 340 Q CA 1.376 57.229 55.803 0.083 0.000 0.855 340 Q CB -0.014 28.788 28.738 0.106 0.000 0.911 340 Q HN 0.210 nan 8.270 nan 0.000 0.438 341 V N 0.915 120.813 119.914 -0.027 0.000 2.323 341 V HA -0.231 3.889 4.120 0.000 0.000 0.244 341 V C 2.131 178.185 176.094 -0.068 0.000 1.041 341 V CA 1.411 63.581 62.300 -0.217 0.000 1.025 341 V CB -0.415 30.953 31.823 -0.758 0.000 0.656 341 V HN 0.310 nan 8.190 nan 0.000 0.451 342 I N 0.376 120.993 120.570 0.079 0.000 2.127 342 I HA -0.280 3.891 4.170 0.000 0.000 0.241 342 I C 2.763 178.923 176.117 0.071 0.000 1.075 342 I CA 2.025 63.396 61.300 0.118 0.000 1.334 342 I CB -0.449 37.645 38.000 0.157 0.000 1.040 342 I HN 0.281 nan 8.210 nan 0.000 0.405 343 R N 1.895 122.432 120.500 0.062 0.000 2.127 343 R HA -0.130 4.210 4.340 0.000 0.000 0.238 343 R C 2.015 178.342 176.300 0.045 0.000 1.134 343 R CA 1.857 57.988 56.100 0.051 0.000 0.975 343 R CB -0.798 29.528 30.300 0.044 0.000 0.865 343 R HN 0.361 nan 8.270 nan 0.000 0.447 344 A N -0.076 122.757 122.820 0.022 0.000 1.855 344 A HA 0.041 4.362 4.320 0.000 0.000 0.215 344 A C 2.476 180.089 177.584 0.050 0.000 1.191 344 A CA 1.521 53.569 52.037 0.019 0.000 0.613 344 A CB -1.474 17.508 19.000 -0.029 0.000 0.829 344 A HN 0.527 nan 8.150 nan 0.000 0.442 345 G N -0.083 108.738 108.800 0.036 0.000 2.440 345 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 345 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 345 G C 1.520 176.481 174.900 0.101 0.000 1.154 345 G CA 1.112 46.245 45.100 0.056 0.000 0.767 345 G HN 0.435 nan 8.290 nan 0.000 0.552 346 L N -0.107 121.178 121.223 0.103 0.000 2.141 346 L HA -0.001 4.339 4.340 0.000 0.000 0.209 346 L C 2.805 179.789 176.870 0.190 0.000 1.094 346 L CA 0.996 55.922 54.840 0.144 0.000 0.763 346 L CB -0.386 41.736 42.059 0.105 0.000 0.908 346 L HN 0.313 nan 8.230 nan 0.000 0.437 347 E N 0.181 120.476 120.200 0.158 0.000 2.028 347 E HA -0.181 4.169 4.350 0.000 0.000 0.190 347 E C 1.752 178.500 176.600 0.247 0.000 0.984 347 E CA 1.147 57.661 56.400 0.191 0.000 0.800 347 E CB 0.004 29.784 29.700 0.133 0.000 0.758 347 E HN 0.380 nan 8.360 nan 0.000 0.448 348 D N 0.033 120.567 120.400 0.223 0.000 2.126 348 D HA -0.226 4.414 4.640 0.000 0.000 0.190 348 D C 1.789 178.212 176.300 0.205 0.000 1.001 348 D CA 1.245 55.424 54.000 0.298 0.000 0.841 348 D CB -0.514 40.432 40.800 0.243 0.000 0.949 348 D HN 0.275 nan 8.370 nan 0.000 0.446 349 H N -0.712 118.396 119.070 0.064 0.000 2.321 349 H HA -0.120 4.436 4.556 0.000 0.000 0.300 349 H C 1.017 176.361 175.328 0.027 0.000 1.087 349 H CA 0.568 56.606 56.048 -0.017 0.000 1.319 349 H CB -0.314 29.437 29.762 -0.018 0.000 1.379 349 H HN 0.123 nan 8.280 nan 0.000 0.501 353 K N 0.297 120.432 120.400 -0.442 0.000 2.057 353 K HA 0.113 4.433 4.320 0.000 0.000 0.206 353 K C 2.336 178.726 176.600 -0.349 0.000 1.050 353 K CA 1.091 57.146 56.287 -0.386 0.000 0.935 353 K CB -0.310 31.909 32.500 -0.469 0.000 0.715 353 K HN 0.325 nan 8.250 nan 0.000 0.439 354 L N 1.579 122.503 121.223 -0.497 0.000 2.141 354 L HA -0.089 4.251 4.340 0.000 0.000 0.209 354 L C 1.822 178.574 176.870 -0.196 0.000 1.094 354 L CA 1.831 56.428 54.840 -0.404 0.000 0.763 354 L CB -0.773 40.900 42.059 -0.643 0.000 0.908 354 L HN 0.090 nan 8.230 nan 0.000 0.437 355 T N -0.481 113.977 114.554 -0.161 0.000 2.951 355 T HA 0.175 4.525 4.350 0.000 0.000 0.268 355 T C 1.276 175.937 174.700 -0.064 0.000 1.073 355 T CA 0.936 62.999 62.100 -0.062 0.000 1.134 355 T CB -0.317 68.560 68.868 0.014 0.000 0.884 355 T HN 0.611 nan 8.240 nan 0.000 0.479 356 G N 1.815 110.553 108.800 -0.104 0.000 2.135 356 G HA2 -0.153 3.807 3.960 0.000 0.000 0.183 356 G HA3 -0.153 3.807 3.960 0.000 0.000 0.183 356 G C -0.001 174.860 174.900 -0.066 0.000 1.004 356 G CA -0.106 44.947 45.100 -0.079 0.000 0.677 356 G HN 0.697 nan 8.290 nan 0.000 0.512 357 I N -1.663 118.850 120.570 -0.094 0.000 2.607 357 I HA 0.865 5.035 4.170 0.000 0.000 0.305 357 I C 0.705 176.777 176.117 -0.075 0.000 0.995 357 I CA -0.842 60.422 61.300 -0.061 0.000 1.148 357 I CB 1.809 39.786 38.000 -0.039 0.000 1.323 357 I HN 0.092 nan 8.210 nan 0.000 0.461 361 C N 0.672 119.735 119.300 -0.394 0.000 2.871 361 C HA 0.640 5.100 4.460 0.000 0.000 0.378 361 C C -1.782 173.199 174.990 -0.014 0.000 1.052 361 C CA -0.924 58.022 59.018 -0.121 0.000 1.250 361 C CB 0.640 28.322 27.740 -0.097 0.000 1.689 361 C HN 0.661 nan 8.230 nan 0.000 0.506 362 D N 4.173 124.610 120.400 0.061 0.000 2.280 362 D HA 0.447 5.087 4.640 0.000 0.000 0.243 362 D C -0.264 176.108 176.300 0.119 0.000 1.129 362 D CA 0.108 54.176 54.000 0.114 0.000 0.848 362 D CB 1.822 42.711 40.800 0.149 0.000 1.107 362 D HN 0.410 nan 8.370 nan 0.000 0.471 363 V N 2.884 122.893 119.914 0.158 0.000 2.328 363 V HA 0.236 4.356 4.120 0.000 0.000 0.278 363 V C 0.353 176.638 176.094 0.319 0.000 1.021 363 V CA -0.906 61.512 62.300 0.197 0.000 0.838 363 V CB 0.935 32.891 31.823 0.222 0.000 0.999 363 V HN 0.633 nan 8.190 nan 0.000 0.447 364 C N 5.768 125.230 119.300 0.269 0.000 2.539 364 C HA 0.794 5.254 4.460 0.000 0.000 0.392 364 C C -0.111 175.163 174.990 0.473 0.000 1.269 364 C CA -0.504 58.710 59.018 0.328 0.000 2.250 364 C CB -0.347 27.464 27.740 0.119 0.000 2.584 364 C HN 0.934 nan 8.230 nan 0.000 0.589 365 Y N -1.716 118.740 120.300 0.260 0.000 2.624 365 Y HA 0.500 5.050 4.550 0.000 0.000 0.334 365 Y C -0.468 175.560 175.900 0.213 0.000 1.155 365 Y CA -1.098 57.160 58.100 0.263 0.000 1.046 365 Y CB -0.034 38.579 38.460 0.254 0.000 1.316 365 Y HN 0.450 nan 8.280 nan 0.000 0.457 366 T N 3.181 117.877 114.554 0.237 0.000 2.743 366 T HA 0.113 4.464 4.350 0.000 0.000 0.290 366 T C -0.290 174.462 174.700 0.086 0.000 0.908 366 T CA -0.006 62.189 62.100 0.158 0.000 1.092 366 T CB -0.667 68.357 68.868 0.261 0.000 0.882 366 T HN 0.581 nan 8.240 nan 0.000 0.531 367 N N 3.687 122.276 118.700 -0.186 0.000 2.521 367 N HA 0.205 4.945 4.740 0.000 0.000 0.236 367 N C -0.644 174.652 175.510 -0.357 0.000 1.067 367 N CA -0.184 52.733 53.050 -0.222 0.000 0.939 367 N CB 0.074 38.342 38.487 -0.366 0.000 1.201 367 N HN 0.631 nan 8.380 nan 0.000 0.511 371 A N 0.219 123.074 122.820 0.058 0.000 1.896 371 A HA 0.131 4.451 4.320 0.000 0.000 0.213 371 A C 1.668 179.243 177.584 -0.014 0.000 1.306 371 A CA 1.408 53.464 52.037 0.031 0.000 0.626 371 A CB -0.040 18.999 19.000 0.065 0.000 0.994 371 A HN 0.446 nan 8.150 nan 0.000 0.475 372 D N -0.192 120.230 120.400 0.037 0.000 2.263 372 D HA -0.121 4.519 4.640 0.000 0.000 0.208 372 D C 2.030 178.160 176.300 -0.284 0.000 0.971 372 D CA 0.782 54.734 54.000 -0.080 0.000 0.867 372 D CB -0.293 40.596 40.800 0.148 0.000 0.929 372 D HN 0.505 nan 8.370 nan 0.000 0.492 373 Q N 0.434 120.090 119.800 -0.242 0.000 2.103 373 Q HA -0.229 4.111 4.340 0.000 0.000 0.213 373 Q C 1.819 177.652 176.000 -0.278 0.000 1.008 373 Q CA 1.326 56.927 55.803 -0.336 0.000 0.879 373 Q CB -0.204 28.426 28.738 -0.180 0.000 0.946 373 Q HN 0.285 nan 8.270 nan 0.000 0.413 374 N N 0.746 119.327 118.700 -0.198 0.000 2.132 374 N HA -0.167 4.573 4.740 0.000 0.000 0.191 374 N C 1.211 176.585 175.510 -0.226 0.000 1.015 374 N CA 1.472 54.421 53.050 -0.168 0.000 0.864 374 N CB -0.383 38.033 38.487 -0.118 0.000 1.006 374 N HN 0.323 nan 8.380 nan 0.000 0.430 375 D N -0.014 120.157 120.400 -0.382 0.000 2.149 375 D HA -0.029 4.611 4.640 0.000 0.000 0.201 375 D C 2.057 178.068 176.300 -0.481 0.000 0.972 375 D CA 0.485 54.135 54.000 -0.583 0.000 0.835 375 D CB -0.117 39.909 40.800 -1.291 0.000 0.966 375 D HN 0.050 nan 8.370 nan 0.000 0.476 376 V N 1.721 121.361 119.914 -0.457 0.000 2.270 376 V HA -0.225 3.895 4.120 0.000 0.000 0.245 376 V C 2.311 178.342 176.094 -0.106 0.000 1.043 376 V CA 1.666 63.852 62.300 -0.189 0.000 1.014 376 V CB -0.534 31.075 31.823 -0.357 0.000 0.645 376 V HN 0.151 nan 8.190 nan 0.000 0.447 377 E N 0.291 120.401 120.200 -0.151 0.000 2.118 377 E HA -0.241 4.109 4.350 0.000 0.000 0.195 377 E C 2.086 178.657 176.600 -0.050 0.000 0.992 377 E CA 1.421 57.765 56.400 -0.093 0.000 0.804 377 E CB -0.253 29.386 29.700 -0.101 0.000 0.741 377 E HN 0.568 nan 8.360 nan 0.000 0.458 378 N N 0.836 119.501 118.700 -0.057 0.000 2.039 378 N HA -0.162 4.578 4.740 0.000 0.000 0.193 378 N C 1.768 177.297 175.510 0.031 0.000 1.044 378 N CA 0.767 53.811 53.050 -0.011 0.000 0.847 378 N CB -0.492 37.987 38.487 -0.014 0.000 1.030 378 N HN 0.083 nan 8.380 nan 0.000 0.422 379 L N 1.076 122.339 121.223 0.065 0.000 2.046 379 L HA -0.050 4.290 4.340 0.000 0.000 0.208 379 L C 2.006 178.900 176.870 0.039 0.000 1.077 379 L CA 1.611 56.506 54.840 0.092 0.000 0.747 379 L CB -1.018 41.150 42.059 0.181 0.000 0.896 379 L HN 0.041 nan 8.230 nan 0.000 0.432 380 S N -1.085 114.629 115.700 0.023 0.000 2.370 380 S HA -0.173 4.297 4.470 0.000 0.000 0.226 380 S C 1.955 176.531 174.600 -0.040 0.000 1.033 380 S CA 1.509 59.704 58.200 -0.007 0.000 1.011 380 S CB -0.484 62.706 63.200 -0.017 0.000 0.852 380 S HN 0.365 nan 8.310 nan 0.000 0.457 381 V N 1.672 121.590 119.914 0.007 0.000 2.453 381 V HA -0.068 4.052 4.120 0.000 0.000 0.247 381 V C 2.082 178.219 176.094 0.071 0.000 1.048 381 V CA 1.246 63.600 62.300 0.090 0.000 1.049 381 V CB -0.658 31.246 31.823 0.135 0.000 0.672 381 V HN 0.383 nan 8.190 nan 0.000 0.457 382 L N -0.818 120.430 121.223 0.041 0.000 2.027 382 L HA -0.135 4.205 4.340 0.000 0.000 0.206 382 L C 2.355 179.207 176.870 -0.030 0.000 1.074 382 L CA 1.451 56.313 54.840 0.036 0.000 0.745 382 L CB -0.499 41.589 42.059 0.048 0.000 0.898 382 L HN 0.254 nan 8.230 nan 0.000 0.433 383 L N -0.855 120.322 121.223 -0.077 0.000 2.131 383 L HA -0.182 4.158 4.340 0.000 0.000 0.210 383 L C 2.499 179.214 176.870 -0.258 0.000 1.092 383 L CA 1.297 56.022 54.840 -0.191 0.000 0.759 383 L CB -0.646 41.293 42.059 -0.200 0.000 0.903 383 L HN 0.274 nan 8.230 nan 0.000 0.435 384 T N -0.573 113.816 114.554 -0.274 0.000 2.942 384 T HA -0.032 4.318 4.350 0.000 0.000 0.265 384 T C 1.922 176.243 174.700 -0.632 0.000 1.062 384 T CA 0.988 62.806 62.100 -0.469 0.000 1.139 384 T CB -0.061 68.343 68.868 -0.774 0.000 0.883 384 T HN 0.409 nan 8.240 nan 0.000 0.468 385 A N 1.149 123.707 122.820 -0.438 0.000 2.066 385 A HA 0.360 4.680 4.320 0.000 0.000 0.218 385 A C 2.405 179.964 177.584 -0.041 0.000 1.157 385 A CA 1.286 53.240 52.037 -0.138 0.000 0.670 385 A CB -0.599 18.481 19.000 0.132 0.000 0.804 385 A HN 0.475 nan 8.150 nan 0.000 0.453 386 A N -1.710 121.078 122.820 -0.053 0.000 2.169 386 A HA 0.418 4.738 4.320 0.000 0.000 0.212 386 A C 1.634 179.290 177.584 0.119 0.000 1.153 386 A CA 1.172 53.246 52.037 0.063 0.000 0.756 386 A CB -0.639 18.424 19.000 0.104 0.000 0.813 386 A HN 1.813 nan 8.150 nan 0.000 0.471 387 G N -1.728 107.070 108.800 -0.004 0.000 2.141 387 G HA2 -0.183 3.777 3.960 0.000 0.000 0.195 387 G HA3 -0.183 3.777 3.960 0.000 0.000 0.195 387 G C 0.114 175.042 174.900 0.047 0.000 1.012 387 G CA -0.033 45.089 45.100 0.036 0.000 0.696 387 G HN 1.012 nan 8.290 nan 0.000 0.508 388 C N 0.268 119.475 119.300 -0.155 0.000 2.514 388 C HA 0.600 5.060 4.460 0.000 0.000 0.392 388 C C 1.639 176.566 174.990 -0.104 0.000 1.294 388 C CA 0.131 58.990 59.018 -0.266 0.000 1.957 388 C CB -0.360 27.029 27.740 -0.584 0.000 2.541 388 C HN 0.520 nan 8.230 nan 0.000 0.569 389 N N 2.273 120.877 118.700 -0.161 0.000 2.325 389 N HA 0.267 5.007 4.740 0.000 0.000 0.182 389 N C -0.862 174.321 175.510 -0.545 0.000 1.088 389 N CA 0.304 53.218 53.050 -0.225 0.000 0.879 389 N CB 0.220 38.703 38.487 -0.006 0.000 0.983 389 N HN 0.713 nan 8.380 nan 0.000 0.471 390 F N -0.714 118.780 119.950 -0.761 0.000 2.622 390 F HA 0.616 5.144 4.527 0.000 0.000 0.318 390 F C -1.323 174.288 175.800 -0.314 0.000 1.135 390 F CA -1.646 55.918 58.000 -0.728 0.000 1.015 390 F CB 0.491 39.198 39.000 -0.489 0.000 1.275 390 F HN -0.321 nan 8.300 nan 0.000 0.457 394 I N 3.174 123.952 120.570 0.347 0.000 2.448 394 I HA 0.324 4.494 4.170 0.000 0.000 0.281 394 I C -2.309 173.804 176.117 -0.006 0.000 1.027 394 I CA -2.207 59.187 61.300 0.158 0.000 1.111 394 I CB 2.866 40.968 38.000 0.171 0.000 1.236 394 I HN 0.194 nan 8.210 nan 0.000 0.452 395 P HA 0.340 nan 4.420 nan 0.000 0.278 395 P C -1.075 175.948 177.300 -0.461 0.000 1.238 395 P CA 0.044 62.750 63.100 -0.656 0.000 0.794 395 P CB 1.168 32.557 31.700 -0.517 0.000 0.955 403 N N -0.254 118.394 118.700 -0.086 0.000 2.309 403 N HA -0.090 4.650 4.740 0.000 0.000 0.182 403 N C 1.357 176.835 175.510 -0.054 0.000 1.018 403 N CA 1.981 54.959 53.050 -0.118 0.000 0.876 403 N CB -0.304 38.079 38.487 -0.173 0.000 0.972 403 N HN 0.839 nan 8.380 nan 0.000 0.434 404 Y N 1.170 121.394 120.300 -0.127 0.000 2.397 404 Y HA 0.046 4.596 4.550 0.000 0.000 0.292 404 Y C 2.492 178.342 175.900 -0.084 0.000 1.115 404 Y CA 1.645 59.689 58.100 -0.093 0.000 1.208 404 Y CB -0.526 37.891 38.460 -0.073 0.000 1.046 404 Y HN 0.104 nan 8.280 nan 0.000 0.552 405 Q N 0.232 120.103 119.800 0.119 0.000 2.245 405 Q HA 0.067 4.407 4.340 0.000 0.000 0.201 405 Q C 1.184 177.117 176.000 -0.112 0.000 0.955 405 Q CA 1.406 57.215 55.803 0.010 0.000 0.870 405 Q CB -1.436 27.348 28.738 0.077 0.000 0.945 405 Q HN 0.437 nan 8.270 nan 0.000 0.461 406 T N 1.210 115.701 114.554 -0.105 0.000 2.978 406 T HA 0.216 4.566 4.350 0.000 0.000 0.278 406 T C 0.880 175.452 174.700 -0.214 0.000 0.945 406 T CA 0.517 62.553 62.100 -0.107 0.000 1.070 406 T CB 0.482 69.323 68.868 -0.045 0.000 0.948 406 T HN 0.494 nan 8.240 nan 0.000 0.617 407 T N 2.359 116.709 114.554 -0.340 0.000 3.031 407 T HA 0.282 4.632 4.350 0.000 0.000 0.254 407 T C 1.951 176.261 174.700 -0.650 0.000 1.060 407 T CA 1.107 62.778 62.100 -0.714 0.000 1.135 407 T CB -0.450 67.840 68.868 -0.964 0.000 0.896 407 T HN 0.874 nan 8.240 nan 0.000 0.472 408 G N 0.254 108.868 108.800 -0.309 0.000 2.175 408 G HA2 -0.313 3.647 3.960 0.000 0.000 0.265 408 G HA3 -0.313 3.647 3.960 0.000 0.000 0.265 408 G C 0.665 175.535 174.900 -0.050 0.000 0.979 408 G CA 0.910 45.934 45.100 -0.127 0.000 0.663 408 G HN 0.547 nan 8.290 nan 0.000 0.533 409 Y N -0.481 119.691 120.300 -0.214 0.000 2.184 409 Y HA 0.013 4.563 4.550 0.000 0.000 0.290 409 Y C 2.502 178.135 175.900 -0.444 0.000 1.129 409 Y CA 1.141 59.027 58.100 -0.356 0.000 1.144 409 Y CB -1.044 37.057 38.460 -0.599 0.000 0.995 409 Y HN 0.593 nan 8.280 nan 0.000 0.513 410 H N 0.404 119.207 119.070 -0.446 0.000 2.389 410 H HA -0.119 4.437 4.556 0.000 0.000 0.299 410 H C 1.353 176.639 175.328 -0.069 0.000 1.081 410 H CA 1.697 57.594 56.048 -0.252 0.000 1.345 410 H CB 0.440 30.108 29.762 -0.156 0.000 1.393 410 H HN 0.288 nan 8.280 nan 0.000 0.520 411 E N -0.137 119.969 120.200 -0.156 0.000 2.077 411 E HA -0.098 4.252 4.350 0.000 0.000 0.193 411 E C 2.348 178.862 176.600 -0.143 0.000 0.989 411 E CA 1.637 57.936 56.400 -0.168 0.000 0.800 411 E CB -0.408 29.242 29.700 -0.084 0.000 0.746 411 E HN 0.374 nan 8.360 nan 0.000 0.452 412 T N 0.648 115.165 114.554 -0.063 0.000 2.684 412 T HA -0.231 4.119 4.350 0.000 0.000 0.267 412 T C 1.951 176.629 174.700 -0.038 0.000 1.036 412 T CA 1.609 63.700 62.100 -0.014 0.000 1.148 412 T CB -0.492 68.443 68.868 0.113 0.000 0.863 412 T HN 0.313 nan 8.240 nan 0.000 0.436 413 A N 1.160 123.974 122.820 -0.010 0.000 1.940 413 A HA -0.145 4.175 4.320 0.000 0.000 0.219 413 A C 2.552 180.101 177.584 -0.059 0.000 1.176 413 A CA 2.149 54.202 52.037 0.025 0.000 0.631 413 A CB -1.205 17.872 19.000 0.127 0.000 0.814 413 A HN 0.501 nan 8.150 nan 0.000 0.446 414 T N -0.078 114.368 114.554 -0.179 0.000 2.821 414 T HA -0.096 4.254 4.350 0.000 0.000 0.267 414 T C 1.794 176.427 174.700 -0.113 0.000 1.046 414 T CA 1.361 63.355 62.100 -0.178 0.000 1.139 414 T CB -0.301 68.405 68.868 -0.271 0.000 0.871 414 T HN 0.312 nan 8.240 nan 0.000 0.454 415 L N 1.343 122.487 121.223 -0.132 0.000 2.083 415 L HA 0.020 4.360 4.340 0.000 0.000 0.209 415 L C 2.401 179.217 176.870 -0.091 0.000 1.083 415 L CA 1.631 56.394 54.840 -0.127 0.000 0.752 415 L CB -0.450 41.439 42.059 -0.283 0.000 0.899 415 L HN 0.065 nan 8.230 nan 0.000 0.433 416 R N -0.552 119.877 120.500 -0.119 0.000 2.066 416 R HA -0.188 4.152 4.340 0.000 0.000 0.232 416 R C 2.256 178.581 176.300 0.042 0.000 1.131 416 R CA 1.638 57.722 56.100 -0.026 0.000 0.955 416 R CB -0.401 29.924 30.300 0.042 0.000 0.851 416 R HN 0.488 nan 8.270 nan 0.000 0.432 417 E N 0.736 120.945 120.200 0.015 0.000 2.118 417 E HA -0.214 4.136 4.350 0.000 0.000 0.195 417 E C 1.921 178.511 176.600 -0.016 0.000 0.992 417 E CA 0.858 57.265 56.400 0.011 0.000 0.804 417 E CB -0.004 29.695 29.700 -0.000 0.000 0.741 417 E HN 0.068 nan 8.360 nan 0.000 0.458 418 L N -0.189 121.005 121.223 -0.049 0.000 2.012 418 L HA -0.163 4.177 4.340 0.000 0.000 0.210 418 L C 1.563 178.275 176.870 -0.263 0.000 1.073 418 L CA 1.840 56.575 54.840 -0.173 0.000 0.748 418 L CB -0.402 41.523 42.059 -0.223 0.000 0.891 418 L HN 0.163 nan 8.230 nan 0.000 0.431 419 F N -0.262 119.649 119.950 -0.065 0.000 2.727 419 F HA 0.366 4.893 4.527 0.000 0.000 0.302 419 F C 1.727 177.519 175.800 -0.014 0.000 1.097 419 F CA 0.424 58.400 58.000 -0.041 0.000 1.330 419 F CB -0.221 38.745 39.000 -0.057 0.000 1.084 419 F HN 0.214 nan 8.300 nan 0.000 0.578 420 G N 1.417 110.289 108.800 0.120 0.000 2.176 420 G HA2 -0.290 3.670 3.960 0.000 0.000 0.252 420 G HA3 -0.290 3.670 3.960 0.000 0.000 0.252 420 G C 0.029 174.995 174.900 0.110 0.000 1.024 420 G CA -0.050 45.105 45.100 0.092 0.000 0.755 420 G HN 0.290 nan 8.290 nan 0.000 0.507 421 L N -1.106 120.194 121.223 0.129 0.000 2.375 421 L HA 0.735 5.076 4.340 0.000 0.000 0.268 421 L C 0.738 177.691 176.870 0.139 0.000 1.058 421 L CA -0.786 54.137 54.840 0.139 0.000 0.803 421 L CB 1.254 43.413 42.059 0.166 0.000 1.212 421 L HN 0.070 nan 8.230 nan 0.000 0.451 422 K N 0.935 121.424 120.400 0.148 0.000 2.433 422 K HA 0.569 4.889 4.320 0.000 0.000 0.252 422 K C -2.595 174.106 176.600 0.168 0.000 1.015 422 K CA -1.797 54.583 56.287 0.156 0.000 0.860 422 K CB 1.874 34.456 32.500 0.136 0.000 1.359 422 K HN 0.206 nan 8.250 nan 0.000 0.452 423 P HA 0.144 nan 4.420 nan 0.000 0.286 423 P C -0.183 177.194 177.300 0.129 0.000 1.293 423 P CA -0.448 62.737 63.100 0.143 0.000 0.770 423 P CB 0.285 32.116 31.700 0.219 0.000 1.206 424 I N 0.123 120.738 120.570 0.076 0.000 2.845 424 I HA -0.143 4.027 4.170 0.000 0.000 0.296 424 I C 2.010 178.226 176.117 0.165 0.000 1.216 424 I CA 0.275 61.630 61.300 0.091 0.000 1.438 424 I CB 0.115 38.143 38.000 0.048 0.000 1.342 424 I HN 0.382 nan 8.210 nan 0.000 0.577 425 K N 5.055 125.533 120.400 0.130 0.000 2.032 425 K HA -0.274 4.046 4.320 0.000 0.000 0.218 425 K C 1.585 178.277 176.600 0.154 0.000 1.054 425 K CA 2.227 58.592 56.287 0.129 0.000 0.941 425 K CB -0.091 32.468 32.500 0.098 0.000 0.720 425 K HN 0.602 nan 8.250 nan 0.000 0.449 426 E N -0.961 119.330 120.200 0.151 0.000 2.110 426 E HA -0.121 4.229 4.350 0.000 0.000 0.193 426 E C 1.863 178.589 176.600 0.209 0.000 0.988 426 E CA 1.463 57.953 56.400 0.150 0.000 0.804 426 E CB -0.320 29.451 29.700 0.118 0.000 0.745 426 E HN 0.398 nan 8.360 nan 0.000 0.458 427 F N 1.162 121.170 119.950 0.096 0.000 2.163 427 F HA -0.117 4.410 4.527 0.000 0.000 0.297 427 F C 1.905 177.855 175.800 0.250 0.000 1.094 427 F CA 1.533 59.617 58.000 0.140 0.000 1.290 427 F CB -0.059 38.975 39.000 0.057 0.000 1.017 427 F HN -0.048 nan 8.300 nan 0.000 0.483 428 D N -0.187 120.456 120.400 0.405 0.000 2.123 428 D HA -0.226 4.414 4.640 0.000 0.000 0.196 428 D C 2.051 178.457 176.300 0.177 0.000 0.992 428 D CA 1.645 55.821 54.000 0.292 0.000 0.833 428 D CB -0.185 40.749 40.800 0.222 0.000 0.954 428 D HN 0.441 nan 8.370 nan 0.000 0.455 429 Q N -0.972 118.919 119.800 0.152 0.000 2.124 429 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 429 Q C 0.591 176.638 176.000 0.079 0.000 0.977 429 Q CA 0.675 56.535 55.803 0.095 0.000 0.850 429 Q CB -0.089 28.704 28.738 0.091 0.000 0.901 429 Q HN 0.460 nan 8.270 nan 0.000 0.429 436 F N 2.393 122.205 119.950 -0.230 0.000 2.569 436 F HA 0.358 4.885 4.527 0.000 0.000 0.295 436 F C 1.500 177.249 175.800 -0.085 0.000 1.115 436 F CA 0.149 58.050 58.000 -0.166 0.000 1.450 436 F CB 0.446 39.348 39.000 -0.164 0.000 1.107 436 F HN 0.233 nan 8.300 nan 0.000 0.563 437 S N -0.948 114.801 115.700 0.081 0.000 2.537 437 S HA 0.583 5.053 4.470 0.000 0.000 0.270 437 S C -1.066 173.549 174.600 0.026 0.000 1.142 437 S CA -0.907 57.337 58.200 0.075 0.000 0.870 437 S CB 2.260 65.535 63.200 0.126 0.000 1.112 437 S HN 0.124 nan 8.310 nan 0.000 0.466 438 E N 1.612 121.830 120.200 0.031 0.000 2.185 438 E HA 0.405 4.756 4.350 0.000 0.000 0.261 438 E C -0.798 175.822 176.600 0.033 0.000 0.879 438 E CA -0.739 55.671 56.400 0.016 0.000 0.756 438 E CB 1.184 30.887 29.700 0.005 0.000 1.152 438 E HN 0.748 nan 8.360 nan 0.000 0.416 439 N N 2.849 121.570 118.700 0.035 0.000 2.714 439 N HA -0.268 4.472 4.740 0.000 0.000 0.253 439 N C 0.590 176.137 175.510 0.061 0.000 1.024 439 N CA 1.584 54.661 53.050 0.044 0.000 0.726 439 N CB -1.184 37.323 38.487 0.033 0.000 0.908 439 N HN 0.970 nan 8.380 nan 0.000 0.542 440 G N -1.232 107.617 108.800 0.080 0.000 2.363 440 G HA2 -0.351 3.609 3.960 0.000 0.000 0.238 440 G HA3 -0.351 3.609 3.960 0.000 0.000 0.238 440 G C 0.034 174.994 174.900 0.100 0.000 1.062 440 G CA 0.746 45.906 45.100 0.100 0.000 0.629 440 G HN 0.632 nan 8.290 nan 0.000 0.514 441 K N 0.814 121.262 120.400 0.079 0.000 2.143 441 K HA 0.638 4.958 4.320 0.000 0.000 0.272 441 K C 0.523 177.174 176.600 0.084 0.000 1.001 441 K CA -0.654 55.679 56.287 0.077 0.000 0.915 441 K CB 1.601 34.135 32.500 0.057 0.000 1.047 441 K HN 0.248 nan 8.250 nan 0.000 0.458 442 L N 1.959 123.241 121.223 0.098 0.000 2.436 442 L HA 0.148 4.488 4.340 0.000 0.000 0.265 442 L C 1.106 178.017 176.870 0.069 0.000 1.168 442 L CA -0.181 54.718 54.840 0.097 0.000 0.815 442 L CB 0.751 42.881 42.059 0.117 0.000 1.109 442 L HN 0.818 nan 8.230 nan 0.000 0.462 443 T N -2.180 112.408 114.554 0.055 0.000 2.910 443 T HA 0.401 4.751 4.350 0.000 0.000 0.279 443 T C 1.302 176.015 174.700 0.021 0.000 0.989 443 T CA -0.125 61.995 62.100 0.033 0.000 0.968 443 T CB 1.222 70.102 68.868 0.020 0.000 1.135 443 T HN 0.699 nan 8.240 nan 0.000 0.562 444 S N 0.205 115.912 115.700 0.011 0.000 2.389 444 S HA -0.237 4.233 4.470 0.000 0.000 0.231 444 S C 2.109 176.705 174.600 -0.007 0.000 1.052 444 S CA 1.780 59.981 58.200 0.002 0.000 1.053 444 S CB -0.884 62.315 63.200 -0.002 0.000 0.886 444 S HN 0.739 nan 8.310 nan 0.000 0.456 445 R N 0.944 121.451 120.500 0.012 0.000 2.241 445 R HA 0.116 4.456 4.340 0.000 0.000 0.224 445 R C 1.083 177.354 176.300 -0.048 0.000 1.101 445 R CA 0.432 56.555 56.100 0.039 0.000 0.995 445 R CB -0.528 29.866 30.300 0.157 0.000 0.870 445 R HN 0.480 nan 8.270 nan 0.000 0.463 446 A N 0.667 123.413 122.820 -0.124 0.000 2.505 446 A HA 0.355 4.675 4.320 0.000 0.000 0.271 446 A C 1.179 178.473 177.584 -0.483 0.000 1.112 446 A CA 0.843 52.639 52.037 -0.401 0.000 0.781 446 A CB -0.275 nan 19.000 nan 0.000 1.059 446 A HN 0.496 nan 8.150 nan 0.000 0.508 447 G N 2.122 110.548 108.800 -0.624 0.000 2.349 447 G HA2 -0.226 3.734 3.960 0.000 0.000 0.213 447 G HA3 -0.226 3.734 3.960 0.000 0.000 0.213 447 G C 0.268 175.111 174.900 -0.095 0.000 1.044 447 G CA 0.299 45.244 45.100 -0.259 0.000 0.633 447 G HN 0.993 nan 8.290 nan 0.000 0.506 448 D N 1.986 122.329 120.400 -0.094 0.000 2.383 448 D HA 0.605 5.245 4.640 0.000 0.000 0.245 448 D C 1.177 177.480 176.300 0.005 0.000 1.263 448 D CA 0.593 54.581 54.000 -0.019 0.000 0.936 448 D CB 0.582 41.377 40.800 -0.008 0.000 1.053 448 D HN 0.688 nan 8.370 nan 0.000 0.507 449 A N 3.155 126.013 122.820 0.063 0.000 2.327 449 A HA 0.292 4.612 4.320 0.000 0.000 0.228 449 A C 2.174 179.857 177.584 0.166 0.000 1.275 449 A CA 0.652 52.803 52.037 0.190 0.000 0.875 449 A CB -0.677 18.471 19.000 0.246 0.000 0.925 449 A HN 0.621 nan 8.150 nan 0.000 0.493 450 S N 0.487 116.228 115.700 0.069 0.000 2.374 450 S HA -0.127 4.343 4.470 0.000 0.000 0.227 450 S C 2.124 176.724 174.600 -0.000 0.000 1.037 450 S CA 2.553 60.780 58.200 0.045 0.000 1.024 450 S CB -1.051 nan 63.200 nan 0.000 0.861 450 S HN 1.356 nan 8.310 nan 0.000 0.456 451 I N -0.113 120.381 120.570 -0.127 0.000 2.315 451 I HA -0.036 4.135 4.170 0.000 0.000 0.251 451 I C 2.412 178.339 176.117 -0.317 0.000 1.125 451 I CA 2.164 63.290 61.300 -0.291 0.000 1.392 451 I CB -1.664 nan 38.000 nan 0.000 1.065 451 I HN 0.498 nan 8.210 nan 0.000 0.424 452 F N -0.070 119.821 119.950 -0.098 0.000 2.187 452 F HA 0.193 4.720 4.527 0.000 0.000 0.295 452 F C 1.495 177.442 175.800 0.246 0.000 1.091 452 F CA 0.923 58.855 58.000 -0.114 0.000 1.308 452 F CB -0.962 37.942 39.000 -0.160 0.000 1.030 452 F HN 0.130 nan 8.300 nan 0.000 0.487 453 L N 0.000 121.416 121.223 0.322 0.000 2.949 453 L HA 0.000 4.340 4.340 0.000 0.000 0.249 453 L CA 0.000 54.990 54.840 0.249 0.000 0.813 453 L CB 0.000 42.164 42.059 0.174 0.000 0.961 453 L HN 0.000 nan 8.230 nan 0.000 0.502