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_D 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 XXXXYDSKQV IRAGLEDHFX DATA SEQUENCE GKLTGISXGC DVCYTNHXKA DQNDVENLSV LLTAAGCNFI XGIPHGDDVX 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 0.000 176.165 176.117 0.081 0.000 1.063 2 I CA 0.000 61.334 61.300 0.056 0.000 1.566 2 I CB 0.000 38.031 38.000 0.052 0.000 1.214 3 L N 3.426 124.711 121.223 0.103 0.000 2.928 3 L HA 0.410 4.750 4.340 0.000 0.000 0.236 3 L C 0.635 177.654 176.870 0.248 0.000 1.290 3 L CA 0.121 55.063 54.840 0.169 0.000 1.099 3 L CB -0.280 41.880 42.059 0.168 0.000 1.437 3 L HN 0.719 nan 8.230 nan 0.000 0.493 4 K N 0.085 120.595 120.400 0.183 0.000 2.426 4 K HA 0.623 4.943 4.320 0.000 0.000 0.251 4 K C -1.094 175.605 176.600 0.166 0.000 0.941 4 K CA -0.361 56.022 56.287 0.161 0.000 0.808 4 K CB 2.862 35.406 32.500 0.073 0.000 1.265 4 K HN -0.158 nan 8.250 nan 0.000 0.432 5 T N 1.596 116.265 114.554 0.192 0.000 3.012 5 T HA 0.323 4.673 4.350 0.000 0.000 0.330 5 T C -1.819 173.000 174.700 0.199 0.000 1.321 5 T CA -0.819 61.387 62.100 0.178 0.000 1.067 5 T CB 0.937 69.920 68.868 0.192 0.000 1.235 5 T HN 0.613 nan 8.240 nan 0.000 0.479 6 N N 3.192 121.974 118.700 0.138 0.000 2.422 6 N HA 0.625 5.365 4.740 0.000 0.000 0.266 6 N C -1.276 174.338 175.510 0.175 0.000 1.007 6 N CA -0.340 52.787 53.050 0.129 0.000 0.941 6 N CB 1.511 40.034 38.487 0.060 0.000 1.115 6 N HN 0.407 nan 8.380 nan 0.000 0.492 7 L N 1.913 123.296 121.223 0.268 0.000 2.543 7 L HA 0.404 4.745 4.340 0.000 0.000 0.265 7 L C 0.320 177.359 176.870 0.283 0.000 0.945 7 L CA -0.182 54.806 54.840 0.246 0.000 0.869 7 L CB 1.003 43.191 42.059 0.214 0.000 1.294 7 L HN 0.639 nan 8.230 nan 0.000 0.405 8 F N 2.212 122.262 119.950 0.167 0.000 3.091 8 F HA 0.092 4.620 4.527 0.000 0.000 0.288 8 F C 1.676 177.556 175.800 0.133 0.000 0.907 8 F CA 1.093 59.175 58.000 0.137 0.000 1.028 8 F CB -2.277 36.810 39.000 0.145 0.000 1.022 8 F HN 1.768 nan 8.300 nan 0.000 0.665 9 G N -2.133 106.735 108.800 0.114 0.000 2.234 9 G HA2 -0.030 3.930 3.960 0.000 0.000 0.260 9 G HA3 -0.030 3.930 3.960 0.000 0.000 0.260 9 G C 0.035 174.979 174.900 0.073 0.000 0.987 9 G CA 1.233 46.381 45.100 0.079 0.000 0.625 9 G HN 2.630 nan 8.290 nan 0.000 0.532 10 H N 0.624 119.679 119.070 -0.024 0.000 2.496 10 H HA 0.686 5.242 4.556 0.001 0.000 0.342 10 H C -0.158 175.066 175.328 -0.172 0.000 1.170 10 H CA 0.594 56.532 56.048 -0.182 0.000 1.274 10 H CB 1.322 30.840 29.762 -0.406 0.000 1.538 10 H HN 0.019 nan 8.280 nan 0.000 0.542 11 T N 4.668 118.710 114.554 -0.853 0.000 2.801 11 T HA 0.183 4.533 4.350 0.000 0.000 0.306 11 T C -1.037 173.310 174.700 -0.589 0.000 1.020 11 T CA -0.332 61.478 62.100 -0.483 0.000 0.948 11 T CB -0.558 68.105 68.868 -0.342 0.000 0.962 11 T HN 0.363 nan 8.240 nan 0.000 0.465 12 Y N 2.743 122.971 120.300 -0.120 0.000 2.404 12 Y HA 0.430 4.980 4.550 0.000 0.000 0.344 12 Y C 0.665 176.412 175.900 -0.255 0.000 0.995 12 Y CA -0.748 57.266 58.100 -0.145 0.000 1.201 12 Y CB 0.806 39.241 38.460 -0.042 0.000 1.151 12 Y HN 0.459 nan 8.280 nan 0.000 0.517 13 Q N 2.891 122.544 119.800 -0.246 0.000 2.245 13 Q HA 0.562 4.902 4.340 0.000 0.000 0.256 13 Q C -1.927 173.835 176.000 -0.398 0.000 0.942 13 Q CA -0.442 55.253 55.803 -0.180 0.000 0.896 13 Q CB 0.798 29.470 28.738 -0.109 0.000 1.272 13 Q HN 0.520 nan 8.270 nan 0.000 0.442 14 F N 2.082 122.076 119.950 0.075 0.000 2.532 14 F HA 0.394 4.921 4.527 0.000 0.000 0.321 14 F C 0.913 176.739 175.800 0.043 0.000 1.089 14 F CA -0.876 57.163 58.000 0.064 0.000 0.926 14 F CB 1.700 40.735 39.000 0.059 0.000 1.168 14 F HN 0.597 nan 8.300 nan 0.000 0.459 15 K N 0.706 121.224 120.400 0.197 0.000 2.097 15 K HA -0.005 4.316 4.320 0.000 0.000 0.206 15 K C 0.128 176.790 176.600 0.104 0.000 1.049 15 K CA 1.179 57.534 56.287 0.113 0.000 0.933 15 K CB -0.012 32.541 32.500 0.088 0.000 0.717 15 K HN 0.708 nan 8.250 nan 0.000 0.442 16 S N -2.582 113.192 115.700 0.123 0.000 2.669 16 S HA 0.258 4.729 4.470 0.000 0.000 0.266 16 S C 0.647 175.288 174.600 0.068 0.000 1.149 16 S CA -0.893 57.355 58.200 0.081 0.000 0.842 16 S CB -0.076 63.157 63.200 0.056 0.000 1.160 16 S HN -0.076 nan 8.310 nan 0.000 0.487 17 I N 1.191 121.784 120.570 0.039 0.000 2.315 17 I HA -0.146 4.024 4.170 0.000 0.000 0.248 17 I C 2.531 178.651 176.117 0.005 0.000 1.117 17 I CA 1.676 62.985 61.300 0.015 0.000 1.404 17 I CB -0.772 37.236 38.000 0.014 0.000 1.071 17 I HN 0.779 nan 8.210 nan 0.000 0.419 18 T N -0.217 114.347 114.554 0.016 0.000 2.720 18 T HA -0.240 4.110 4.350 0.000 0.000 0.268 18 T C 1.577 176.287 174.700 0.017 0.000 1.037 18 T CA 1.920 64.027 62.100 0.012 0.000 1.144 18 T CB -0.324 68.554 68.868 0.016 0.000 0.864 18 T HN 0.356 nan 8.240 nan 0.000 0.444 19 D N 0.453 120.879 120.400 0.045 0.000 2.149 19 D HA -0.050 4.590 4.640 0.000 0.000 0.201 19 D C 2.057 178.370 176.300 0.022 0.000 0.972 19 D CA 0.452 54.502 54.000 0.084 0.000 0.835 19 D CB -0.202 40.698 40.800 0.167 0.000 0.966 19 D HN 0.167 nan 8.370 nan 0.000 0.476 20 V N 0.471 120.340 119.914 -0.075 0.000 2.307 20 V HA -0.194 3.926 4.120 0.000 0.000 0.245 20 V C 2.667 178.638 176.094 -0.205 0.000 1.045 20 V CA 1.162 63.276 62.300 -0.309 0.000 1.024 20 V CB -0.500 31.163 31.823 -0.268 0.000 0.651 20 V HN 0.293 nan 8.190 nan 0.000 0.449 21 L N 0.123 121.287 121.223 -0.100 0.000 2.013 21 L HA -0.230 4.110 4.340 0.000 0.000 0.212 21 L C 2.702 179.542 176.870 -0.051 0.000 1.073 21 L CA 1.854 56.656 54.840 -0.063 0.000 0.753 21 L CB -0.793 41.249 42.059 -0.029 0.000 0.890 21 L HN 0.389 nan 8.230 nan 0.000 0.432 22 A N -0.190 122.611 122.820 -0.032 0.000 1.897 22 A HA -0.172 4.148 4.320 0.000 0.000 0.215 22 A C 2.281 179.860 177.584 -0.007 0.000 1.181 22 A CA 1.426 53.458 52.037 -0.008 0.000 0.620 22 A CB -0.266 18.743 19.000 0.014 0.000 0.821 22 A HN 0.313 nan 8.150 nan 0.000 0.443 23 K N -0.274 120.116 120.400 -0.016 0.000 2.296 23 K HA 0.132 4.452 4.320 0.000 0.000 0.200 23 K C 1.935 178.506 176.600 -0.048 0.000 1.048 23 K CA 0.685 56.978 56.287 0.009 0.000 0.966 23 K CB -0.143 32.433 32.500 0.127 0.000 0.754 23 K HN 0.420 nan 8.250 nan 0.000 0.466 24 A N 1.467 124.224 122.820 -0.105 0.000 2.119 24 A HA -0.052 4.269 4.320 0.000 0.000 0.217 24 A C 0.626 178.181 177.584 -0.048 0.000 1.153 24 A CA 0.466 52.443 52.037 -0.099 0.000 0.692 24 A CB -0.239 18.687 19.000 -0.123 0.000 0.799 24 A HN 0.186 nan 8.150 nan 0.000 0.458 25 N N 1.280 119.963 118.700 -0.028 0.000 2.415 25 N HA 0.109 4.849 4.740 0.000 0.000 0.248 25 N C 0.237 175.744 175.510 -0.006 0.000 1.271 25 N CA 0.072 53.116 53.050 -0.010 0.000 0.913 25 N CB 0.293 38.780 38.487 0.001 0.000 1.129 25 N HN 0.329 nan 8.380 nan 0.000 0.444 26 E N 0.482 120.682 120.200 -0.001 0.000 2.397 26 E HA -0.008 4.342 4.350 0.000 0.000 0.254 26 E C -0.099 176.506 176.600 0.007 0.000 1.231 26 E CA -0.336 56.064 56.400 0.000 0.000 0.954 26 E CB 0.324 30.024 29.700 0.000 0.000 1.024 26 E HN 0.398 nan 8.360 nan 0.000 0.481 27 E N 1.227 121.431 120.200 0.008 0.000 2.480 27 E HA -0.070 4.280 4.350 0.000 0.000 0.258 27 E C -0.939 175.675 176.600 0.024 0.000 0.984 27 E CA 0.771 57.180 56.400 0.016 0.000 0.930 27 E CB 0.177 29.884 29.700 0.013 0.000 0.936 27 E HN 0.161 nan 8.360 nan 0.000 0.466 28 K N 3.780 124.200 120.400 0.033 0.000 2.578 28 K HA 0.338 4.658 4.320 0.000 0.000 0.250 28 K C 0.795 177.425 176.600 0.051 0.000 0.955 28 K CA 0.131 56.444 56.287 0.043 0.000 0.825 28 K CB 1.639 34.158 32.500 0.032 0.000 1.151 28 K HN 0.549 nan 8.250 nan 0.000 0.432 29 S N 2.653 118.398 115.700 0.075 0.000 2.372 29 S HA -0.198 4.272 4.470 0.000 0.000 0.227 29 S C 1.815 176.440 174.600 0.041 0.000 1.044 29 S CA 2.410 60.653 58.200 0.071 0.000 1.050 29 S CB -0.619 62.637 63.200 0.094 0.000 0.901 29 S HN 0.779 nan 8.310 nan 0.000 0.447 30 G N 0.978 109.799 108.800 0.034 0.000 2.459 30 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 30 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 30 G C 1.239 176.149 174.900 0.017 0.000 1.183 30 G CA 1.278 46.390 45.100 0.019 0.000 0.776 30 G HN 0.499 nan 8.290 nan 0.000 0.552 31 D N 0.070 120.482 120.400 0.019 0.000 2.117 31 D HA -0.081 4.559 4.640 0.000 0.000 0.197 31 D C 2.495 178.808 176.300 0.022 0.000 0.987 31 D CA 0.896 54.907 54.000 0.018 0.000 0.829 31 D CB -0.179 40.632 40.800 0.019 0.000 0.961 31 D HN 0.182 nan 8.370 nan 0.000 0.460 32 R N 0.662 121.178 120.500 0.027 0.000 2.082 32 R HA -0.094 4.246 4.340 0.000 0.000 0.234 32 R C 2.276 178.590 176.300 0.024 0.000 1.136 32 R CA 1.199 57.317 56.100 0.029 0.000 0.935 32 R CB -1.005 29.316 30.300 0.035 0.000 0.842 32 R HN 0.082 nan 8.270 nan 0.000 0.430 33 L N 0.217 121.453 121.223 0.021 0.000 2.079 33 L HA -0.021 4.319 4.340 0.000 0.000 0.210 33 L C 2.614 179.491 176.870 0.010 0.000 1.081 33 L CA 1.702 56.551 54.840 0.015 0.000 0.752 33 L CB -1.708 40.358 42.059 0.011 0.000 0.896 33 L HN 0.650 nan 8.230 nan 0.000 0.433 34 A N -1.782 121.044 122.820 0.009 0.000 2.206 34 A HA 0.348 4.668 4.320 0.000 0.000 0.211 34 A C 2.115 179.706 177.584 0.010 0.000 1.158 34 A CA 0.940 52.981 52.037 0.006 0.000 0.761 34 A CB -0.619 18.382 19.000 0.002 0.000 0.801 34 A HN 1.233 nan 8.150 nan 0.000 0.473 35 G N -1.608 107.201 108.800 0.016 0.000 2.157 35 G HA2 -0.264 3.696 3.960 0.000 0.000 0.248 35 G HA3 -0.264 3.696 3.960 0.000 0.000 0.248 35 G C 0.912 175.830 174.900 0.029 0.000 0.979 35 G CA 0.877 45.990 45.100 0.021 0.000 0.650 35 G HN 1.546 nan 8.290 nan 0.000 0.529 36 V N -2.497 117.434 119.914 0.029 0.000 3.647 36 V HA 0.773 4.894 4.120 0.000 0.000 0.279 36 V C 1.334 177.456 176.094 0.047 0.000 1.314 36 V CA 0.763 63.085 62.300 0.038 0.000 1.125 36 V CB -0.133 31.706 31.823 0.027 0.000 0.907 36 V HN 1.527 nan 8.190 nan 0.000 0.434 37 A N 0.914 123.760 122.820 0.043 0.000 2.287 37 A HA 0.824 5.144 4.320 0.000 0.000 0.273 37 A C 0.797 178.419 177.584 0.064 0.000 1.091 37 A CA 0.134 52.198 52.037 0.046 0.000 0.817 37 A CB 0.349 19.371 19.000 0.037 0.000 1.069 37 A HN 1.200 nan 8.150 nan 0.000 0.492 38 A N -0.177 122.683 122.820 0.067 0.000 2.498 38 A HA 0.301 4.621 4.320 0.000 0.000 0.239 38 A C 0.703 178.329 177.584 0.069 0.000 1.068 38 A CA 0.314 52.404 52.037 0.087 0.000 0.766 38 A CB -0.171 18.870 19.000 0.069 0.000 1.003 38 A HN 0.874 nan 8.150 nan 0.000 0.497 39 E N 0.226 120.473 120.200 0.079 0.000 2.371 39 E HA 0.043 4.394 4.350 0.000 0.000 0.194 39 E C 0.287 176.916 176.600 0.048 0.000 1.012 39 E CA 0.929 57.363 56.400 0.058 0.000 0.860 39 E CB 0.085 29.819 29.700 0.056 0.000 0.811 39 E HN 0.768 nan 8.360 nan 0.000 0.502 40 S N -1.747 113.984 115.700 0.053 0.000 2.565 40 S HA 0.558 5.028 4.470 0.000 0.000 0.269 40 S C 0.544 175.158 174.600 0.024 0.000 1.153 40 S CA -0.449 57.774 58.200 0.038 0.000 0.835 40 S CB 1.476 64.704 63.200 0.047 0.000 1.122 40 S HN -0.024 nan 8.310 nan 0.000 0.462 41 A N 0.854 123.682 122.820 0.014 0.000 1.986 41 A HA -0.079 4.242 4.320 0.000 0.000 0.220 41 A C 1.767 179.339 177.584 -0.020 0.000 1.171 41 A CA 2.147 54.183 52.037 -0.000 0.000 0.640 41 A CB -1.074 17.927 19.000 0.001 0.000 0.811 41 A HN 0.856 nan 8.150 nan 0.000 0.451 42 E N -0.403 119.789 120.200 -0.014 0.000 2.072 42 E HA -0.141 4.209 4.350 0.000 0.000 0.191 42 E C 1.950 178.412 176.600 -0.230 0.000 0.985 42 E CA 1.337 57.703 56.400 -0.058 0.000 0.801 42 E CB -0.243 29.489 29.700 0.053 0.000 0.750 42 E HN 0.798 nan 8.360 nan 0.000 0.452 43 E N 0.346 120.458 120.200 -0.147 0.000 2.150 43 E HA -0.164 4.186 4.350 0.000 0.000 0.193 43 E C 2.128 178.713 176.600 -0.024 0.000 0.985 43 E CA 0.495 56.798 56.400 -0.161 0.000 0.814 43 E CB 0.106 29.875 29.700 0.115 0.000 0.752 43 E HN 0.050 nan 8.360 nan 0.000 0.466 44 R N 0.095 120.581 120.500 -0.024 0.000 2.073 44 R HA -0.128 4.212 4.340 0.000 0.000 0.234 44 R C 2.262 178.522 176.300 -0.066 0.000 1.134 44 R CA 1.526 57.611 56.100 -0.026 0.000 0.952 44 R CB -0.148 30.142 30.300 -0.018 0.000 0.850 44 R HN 0.100 nan 8.270 nan 0.000 0.433 45 V N 0.971 120.836 119.914 -0.082 0.000 2.407 45 V HA -0.217 3.903 4.120 0.000 0.000 0.248 45 V C 2.449 178.482 176.094 -0.101 0.000 1.055 45 V CA 1.835 64.086 62.300 -0.082 0.000 1.049 45 V CB -0.700 31.082 31.823 -0.069 0.000 0.662 45 V HN 0.500 nan 8.190 nan 0.000 0.455 46 A N 0.082 122.805 122.820 -0.162 0.000 1.898 46 A HA -0.074 4.246 4.320 0.000 0.000 0.216 46 A C 2.448 180.011 177.584 -0.035 0.000 1.181 46 A CA 1.951 53.923 52.037 -0.108 0.000 0.620 46 A CB -0.727 18.047 19.000 -0.378 0.000 0.819 46 A HN 0.552 nan 8.150 nan 0.000 0.442 47 A N 0.034 122.753 122.820 -0.168 0.000 1.877 47 A HA -0.190 4.131 4.320 0.000 0.000 0.216 47 A C 2.114 179.518 177.584 -0.300 0.000 1.186 47 A CA 1.894 53.598 52.037 -0.554 0.000 0.620 47 A CB -0.494 18.211 19.000 -0.492 0.000 0.822 47 A HN 0.539 nan 8.150 nan 0.000 0.443 48 K N -0.488 119.812 120.400 -0.166 0.000 2.063 48 K HA -0.097 4.223 4.320 0.000 0.000 0.208 48 K C 1.888 178.442 176.600 -0.076 0.000 1.048 48 K CA 1.487 57.712 56.287 -0.103 0.000 0.928 48 K CB -0.434 32.025 32.500 -0.069 0.000 0.713 48 K HN 0.311 nan 8.250 nan 0.000 0.442 49 V N 0.984 120.862 119.914 -0.061 0.000 2.295 49 V HA -0.232 3.888 4.120 0.000 0.000 0.246 49 V C 2.284 178.365 176.094 -0.021 0.000 1.049 49 V CA 1.526 63.811 62.300 -0.025 0.000 1.024 49 V CB -0.345 31.479 31.823 0.001 0.000 0.648 49 V HN 0.097 nan 8.190 nan 0.000 0.447 50 V N -0.316 119.574 119.914 -0.039 0.000 2.295 50 V HA -0.253 3.867 4.120 0.000 0.000 0.246 50 V C 2.403 178.467 176.094 -0.050 0.000 1.049 50 V CA 2.165 64.448 62.300 -0.028 0.000 1.024 50 V CB -0.627 31.162 31.823 -0.056 0.000 0.648 50 V HN 0.512 nan 8.190 nan 0.000 0.447 51 L N 1.236 122.399 121.223 -0.099 0.000 2.042 51 L HA -0.170 4.170 4.340 0.000 0.000 0.210 51 L C 2.700 179.555 176.870 -0.024 0.000 1.076 51 L CA 2.586 57.384 54.840 -0.069 0.000 0.749 51 L CB -0.894 41.111 42.059 -0.091 0.000 0.893 51 L HN 0.541 nan 8.230 nan 0.000 0.432 52 S N -1.727 113.960 115.700 -0.021 0.000 2.419 52 S HA -0.114 4.356 4.470 0.000 0.000 0.233 52 S C 1.164 175.771 174.600 0.011 0.000 1.016 52 S CA 0.453 58.653 58.200 -0.001 0.000 0.974 52 S CB -0.374 62.822 63.200 -0.007 0.000 0.786 52 S HN 0.496 nan 8.310 nan 0.000 0.492 56 L N 1.009 122.285 121.223 0.089 0.000 2.141 56 L HA 0.160 4.500 4.340 0.000 0.000 0.209 56 L C 2.917 179.886 176.870 0.165 0.000 1.094 56 L CA 1.763 56.669 54.840 0.109 0.000 0.763 56 L CB -1.082 41.031 42.059 0.089 0.000 0.908 56 L HN 0.987 nan 8.230 nan 0.000 0.437 57 G N -0.002 108.869 108.800 0.118 0.000 2.418 57 G HA2 -0.248 3.713 3.960 0.000 0.000 0.217 57 G HA3 -0.248 3.713 3.960 0.000 0.000 0.217 57 G C 1.133 176.106 174.900 0.123 0.000 1.158 57 G CA 0.803 46.017 45.100 0.189 0.000 0.771 57 G HN 0.286 nan 8.290 nan 0.000 0.545 58 D N 0.297 120.739 120.400 0.071 0.000 2.144 58 D HA -0.027 4.613 4.640 0.000 0.000 0.200 58 D C 2.578 178.901 176.300 0.039 0.000 0.978 58 D CA 0.450 54.478 54.000 0.046 0.000 0.833 58 D CB -0.104 40.718 40.800 0.037 0.000 0.961 58 D HN 0.309 nan 8.370 nan 0.000 0.470 59 L N 0.184 121.434 121.223 0.045 0.000 2.131 59 L HA -0.004 4.337 4.340 0.000 0.000 0.206 59 L C 2.524 179.399 176.870 0.008 0.000 1.087 59 L CA 0.422 55.280 54.840 0.029 0.000 0.767 59 L CB -0.172 41.910 42.059 0.038 0.000 0.917 59 L HN -0.084 nan 8.230 nan 0.000 0.441 60 R N 0.822 121.323 120.500 0.001 0.000 2.081 60 R HA -0.133 4.207 4.340 0.000 0.000 0.235 60 R C 1.547 177.799 176.300 -0.080 0.000 1.131 60 R CA 1.549 57.587 56.100 -0.102 0.000 0.960 60 R CB -0.402 29.700 30.300 -0.331 0.000 0.856 60 R HN 0.393 nan 8.270 nan 0.000 0.436 61 N N 0.942 119.624 118.700 -0.030 0.000 2.463 61 N HA -0.039 4.702 4.740 0.000 0.000 0.181 61 N C -0.199 175.305 175.510 -0.010 0.000 1.078 61 N CA 0.438 53.472 53.050 -0.026 0.000 0.902 61 N CB 0.065 38.549 38.487 -0.006 0.000 0.970 61 N HN 0.196 nan 8.380 nan 0.000 0.451 62 N N 1.468 120.168 118.700 0.000 0.000 2.806 62 N HA 0.192 4.933 4.740 0.000 0.000 0.315 62 N C -2.660 172.857 175.510 0.011 0.000 1.738 62 N CA -0.922 52.133 53.050 0.009 0.000 0.993 62 N CB 1.268 39.763 38.487 0.013 0.000 1.324 62 N HN 0.142 nan 8.380 nan 0.000 0.493 63 P HA -0.036 nan 4.420 nan 0.000 0.265 63 P C 1.516 178.824 177.300 0.013 0.000 1.193 63 P CA -0.108 63.002 63.100 0.016 0.000 0.765 63 P CB 1.011 32.732 31.700 0.035 0.000 0.823 64 V N 1.544 121.460 119.914 0.004 0.000 3.186 64 V HA -0.068 4.052 4.120 0.000 0.000 0.270 64 V C 0.590 176.681 176.094 -0.006 0.000 1.149 64 V CA 1.048 63.347 62.300 -0.001 0.000 1.160 64 V CB -0.753 31.065 31.823 -0.008 0.000 0.758 64 V HN 0.231 nan 8.190 nan 0.000 0.516 65 V N 0.982 120.893 119.914 -0.005 0.000 2.577 65 V HA 0.487 4.607 4.120 0.000 0.000 0.303 65 V C -2.670 173.429 176.094 0.008 0.000 1.042 65 V CA -1.914 60.379 62.300 -0.011 0.000 0.872 65 V CB 1.745 33.549 31.823 -0.032 0.000 0.998 65 V HN 0.175 nan 8.190 nan 0.000 0.423 66 P HA 0.106 nan 4.420 nan 0.000 0.271 66 P C 0.315 177.659 177.300 0.073 0.000 1.216 66 P CA 0.016 63.148 63.100 0.053 0.000 0.776 66 P CB 0.539 32.265 31.700 0.043 0.000 0.881 67 Y N 3.059 123.349 120.300 -0.016 0.000 2.139 67 Y HA -0.328 4.222 4.550 0.000 0.000 0.282 67 Y C 1.731 177.625 175.900 -0.011 0.000 1.179 67 Y CA 2.033 60.125 58.100 -0.014 0.000 1.161 67 Y CB -0.344 38.106 38.460 -0.017 0.000 0.970 67 Y HN 0.414 nan 8.280 nan 0.000 0.511 68 E N -1.248 119.063 120.200 0.184 0.000 2.204 68 E HA -0.132 4.218 4.350 0.000 0.000 0.195 68 E C 1.792 178.393 176.600 0.002 0.000 0.990 68 E CA 1.747 58.208 56.400 0.101 0.000 0.821 68 E CB -0.251 29.505 29.700 0.094 0.000 0.750 68 E HN 0.614 nan 8.360 nan 0.000 0.477 69 T N -2.788 111.757 114.554 -0.016 0.000 3.044 69 T HA 0.106 4.456 4.350 0.000 0.000 0.260 69 T C 0.085 174.746 174.700 -0.065 0.000 1.019 69 T CA -0.437 61.641 62.100 -0.036 0.000 0.921 69 T CB 0.418 69.272 68.868 -0.023 0.000 1.053 69 T HN -0.076 nan 8.240 nan 0.000 0.533 70 D N 0.725 121.069 120.400 -0.093 0.000 2.855 70 D HA 0.152 4.793 4.640 0.000 0.000 0.241 70 D C 0.358 176.578 176.300 -0.132 0.000 1.277 70 D CA -0.258 53.680 54.000 -0.103 0.000 0.918 70 D CB 2.454 43.205 40.800 -0.082 0.000 1.462 70 D HN 0.145 nan 8.370 nan 0.000 0.559 71 E N 2.205 122.342 120.200 -0.104 0.000 2.110 71 E HA -0.115 4.235 4.350 0.000 0.000 0.193 71 E C 1.579 178.173 176.600 -0.009 0.000 0.988 71 E CA 0.953 57.312 56.400 -0.069 0.000 0.804 71 E CB 0.493 30.189 29.700 -0.006 0.000 0.745 71 E HN 0.339 nan 8.360 nan 0.000 0.458 72 V N 0.728 120.640 119.914 -0.004 0.000 2.343 72 V HA -0.253 3.867 4.120 0.000 0.000 0.247 72 V C 2.356 178.472 176.094 0.037 0.000 1.051 72 V CA 2.167 64.513 62.300 0.077 0.000 1.036 72 V CB -0.766 31.037 31.823 -0.034 0.000 0.654 72 V HN 0.366 nan 8.190 nan 0.000 0.451 73 T N -0.235 114.302 114.554 -0.029 0.000 2.720 73 T HA -0.209 4.141 4.350 0.000 0.000 0.268 73 T C 2.047 176.719 174.700 -0.047 0.000 1.037 73 T CA 1.531 63.618 62.100 -0.021 0.000 1.144 73 T CB -0.247 68.609 68.868 -0.020 0.000 0.864 73 T HN 0.439 nan 8.240 nan 0.000 0.444 74 R N 0.344 120.714 120.500 -0.216 0.000 2.073 74 R HA 0.056 4.396 4.340 0.000 0.000 0.234 74 R C 2.496 178.747 176.300 -0.082 0.000 1.134 74 R CA 1.193 57.072 56.100 -0.368 0.000 0.952 74 R CB -0.570 29.364 30.300 -0.610 0.000 0.850 74 R HN 0.390 nan 8.270 nan 0.000 0.433 75 I N 0.751 121.301 120.570 -0.034 0.000 2.208 75 I HA -0.298 3.872 4.170 0.000 0.000 0.245 75 I C 2.299 178.401 176.117 -0.024 0.000 1.097 75 I CA 1.394 62.682 61.300 -0.019 0.000 1.363 75 I CB -0.213 37.810 38.000 0.038 0.000 1.051 75 I HN 0.133 nan 8.210 nan 0.000 0.413 76 I N -0.072 120.508 120.570 0.016 0.000 2.163 76 I HA -0.276 3.895 4.170 0.000 0.000 0.240 76 I C 2.627 178.750 176.117 0.010 0.000 1.081 76 I CA 1.225 62.533 61.300 0.012 0.000 1.353 76 I CB -0.410 37.608 38.000 0.030 0.000 1.054 76 I HN 0.269 nan 8.210 nan 0.000 0.407 77 Q N 0.339 120.171 119.800 0.052 0.000 2.119 77 Q HA -0.194 4.146 4.340 0.000 0.000 0.201 77 Q C 1.616 177.649 176.000 0.056 0.000 0.972 77 Q CA 1.284 57.127 55.803 0.068 0.000 0.847 77 Q CB -0.382 28.472 28.738 0.193 0.000 0.903 77 Q HN 0.508 nan 8.270 nan 0.000 0.433 78 D N 0.576 121.027 120.400 0.084 0.000 2.350 78 D HA -0.095 4.545 4.640 0.000 0.000 0.216 78 D C 1.536 177.831 176.300 -0.009 0.000 0.968 78 D CA 0.649 54.679 54.000 0.051 0.000 0.894 78 D CB 0.071 40.904 40.800 0.056 0.000 0.909 78 D HN 0.357 nan 8.370 nan 0.000 0.520 79 Q N -0.040 119.741 119.800 -0.030 0.000 2.389 79 Q HA 0.044 4.384 4.340 0.000 0.000 0.204 79 Q C 0.390 176.363 176.000 -0.044 0.000 0.944 79 Q CA 0.076 55.849 55.803 -0.050 0.000 0.908 79 Q CB 0.719 29.416 28.738 -0.067 0.000 1.002 79 Q HN 0.075 nan 8.270 nan 0.000 0.493 80 V N 2.879 122.766 119.914 -0.046 0.000 2.655 80 V HA -0.051 4.069 4.120 0.000 0.000 0.300 80 V C 0.378 176.445 176.094 -0.046 0.000 1.044 80 V CA -0.191 62.073 62.300 -0.060 0.000 1.095 80 V CB 0.671 32.430 31.823 -0.107 0.000 0.952 80 V HN 0.277 nan 8.190 nan 0.000 0.485 81 N N 3.811 122.489 118.700 -0.036 0.000 2.420 81 N HA 0.090 4.830 4.740 0.000 0.000 0.249 81 N C 0.523 176.027 175.510 -0.011 0.000 1.033 81 N CA -0.348 52.687 53.050 -0.025 0.000 0.944 81 N CB 1.329 39.802 38.487 -0.024 0.000 1.113 81 N HN 0.592 nan 8.380 nan 0.000 0.502 82 D N 2.923 123.317 120.400 -0.011 0.000 2.218 82 D HA -0.157 4.483 4.640 0.000 0.000 0.204 82 D C 1.528 177.839 176.300 0.017 0.000 0.976 82 D CA 0.868 54.876 54.000 0.013 0.000 0.853 82 D CB 0.341 41.137 40.800 -0.008 0.000 0.939 82 D HN 0.636 nan 8.370 nan 0.000 0.481 83 R N 0.535 121.027 120.500 -0.012 0.000 2.073 83 R HA -0.018 4.323 4.340 0.000 0.000 0.229 83 R C 2.412 178.679 176.300 -0.056 0.000 1.120 83 R CA 0.660 56.741 56.100 -0.032 0.000 0.967 83 R CB -0.129 30.153 30.300 -0.030 0.000 0.862 83 R HN 0.114 nan 8.270 nan 0.000 0.436 84 I N -0.254 120.286 120.570 -0.051 0.000 2.315 84 I HA -0.229 3.941 4.170 0.000 0.000 0.248 84 I C 2.312 178.350 176.117 -0.133 0.000 1.117 84 I CA 1.249 62.493 61.300 -0.093 0.000 1.404 84 I CB -0.390 37.566 38.000 -0.073 0.000 1.071 84 I HN 0.319 nan 8.210 nan 0.000 0.419 85 H N 1.029 120.000 119.070 -0.164 0.000 2.353 85 H HA -0.238 4.319 4.556 0.000 0.000 0.300 85 H C 1.810 177.019 175.328 -0.198 0.000 1.090 85 H CA 2.121 58.056 56.048 -0.189 0.000 1.327 85 H CB -0.240 29.442 29.762 -0.133 0.000 1.383 85 H HN 0.268 nan 8.280 nan 0.000 0.508 86 D N -0.811 119.451 120.400 -0.230 0.000 2.182 86 D HA -0.161 4.479 4.640 0.000 0.000 0.201 86 D C 2.200 178.325 176.300 -0.291 0.000 0.986 86 D CA 1.732 55.581 54.000 -0.253 0.000 0.847 86 D CB -0.206 40.526 40.800 -0.114 0.000 0.942 86 D HN 0.516 nan 8.370 nan 0.000 0.467 87 S N -0.389 115.138 115.700 -0.288 0.000 2.461 87 S HA -0.102 4.369 4.470 0.000 0.000 0.228 87 S C 2.023 176.357 174.600 -0.445 0.000 1.005 87 S CA 0.756 58.792 58.200 -0.273 0.000 0.942 87 S CB -0.595 62.476 63.200 -0.216 0.000 0.776 87 S HN 0.601 nan 8.310 nan 0.000 0.514 88 I N -0.910 119.235 120.570 -0.708 0.000 4.082 88 I HA 0.323 4.493 4.170 0.000 0.000 0.337 88 I C 1.796 177.456 176.117 -0.762 0.000 1.352 88 I CA -0.294 60.284 61.300 -1.203 0.000 1.097 88 I CB -0.083 36.944 38.000 -1.622 0.000 1.048 88 I HN 0.144 nan 8.210 nan 0.000 0.393 89 K N 1.161 121.165 120.400 -0.659 0.000 2.160 89 K HA -0.152 4.168 4.320 0.000 0.000 0.206 89 K C 0.872 177.361 176.600 -0.185 0.000 1.047 89 K CA 1.836 57.799 56.287 -0.540 0.000 0.930 89 K CB -0.560 31.619 32.500 -0.536 0.000 0.720 89 K HN 0.361 nan 8.250 nan 0.000 0.450 90 N N -0.290 118.350 118.700 -0.101 0.000 2.336 90 N HA 0.008 4.748 4.740 0.000 0.000 0.189 90 N C -0.525 175.088 175.510 0.171 0.000 1.113 90 N CA 0.178 53.249 53.050 0.035 0.000 0.858 90 N CB 0.073 38.582 38.487 0.037 0.000 0.970 90 N HN 0.179 nan 8.380 nan 0.000 0.471 91 W N 1.455 122.698 121.300 -0.094 0.000 2.158 91 W HA 0.167 4.828 4.660 0.000 0.000 0.339 91 W C 1.338 177.832 176.519 -0.042 0.000 1.294 91 W CA -0.401 56.898 57.345 -0.077 0.000 1.231 91 W CB -0.033 29.360 29.460 -0.112 0.000 1.143 91 W HN -0.320 nan 8.180 nan 0.000 0.571 92 T N 0.930 115.589 114.554 0.175 0.000 2.902 92 T HA 0.245 4.595 4.350 0.000 0.000 0.280 92 T C 1.079 175.852 174.700 0.122 0.000 0.992 92 T CA -0.721 61.443 62.100 0.106 0.000 1.015 92 T CB 1.142 70.038 68.868 0.047 0.000 1.044 92 T HN 0.164 nan 8.240 nan 0.000 0.520 93 V N 2.236 122.205 119.914 0.093 0.000 2.407 93 V HA -0.055 4.065 4.120 0.000 0.000 0.248 93 V C 2.520 178.664 176.094 0.084 0.000 1.055 93 V CA 2.009 64.368 62.300 0.099 0.000 1.049 93 V CB -0.721 31.144 31.823 0.069 0.000 0.662 93 V HN 0.821 nan 8.190 nan 0.000 0.455 94 E N 0.909 121.137 120.200 0.047 0.000 2.106 94 E HA -0.208 4.143 4.350 0.000 0.000 0.192 94 E C 2.078 178.688 176.600 0.016 0.000 0.984 94 E CA 1.541 57.956 56.400 0.025 0.000 0.806 94 E CB -0.216 29.487 29.700 0.005 0.000 0.750 94 E HN 0.680 nan 8.360 nan 0.000 0.458 95 E N -0.466 119.730 120.200 -0.007 0.000 2.152 95 E HA -0.123 4.228 4.350 0.000 0.000 0.192 95 E C 1.958 178.522 176.600 -0.060 0.000 0.983 95 E CA 0.806 57.147 56.400 -0.098 0.000 0.818 95 E CB -0.132 29.430 29.700 -0.230 0.000 0.758 95 E HN 0.213 nan 8.360 nan 0.000 0.467 96 L N 1.310 122.600 121.223 0.111 0.000 2.046 96 L HA -0.153 4.187 4.340 0.000 0.000 0.208 96 L C 2.308 179.358 176.870 0.300 0.000 1.077 96 L CA 1.726 56.750 54.840 0.306 0.000 0.747 96 L CB -0.251 42.030 42.059 0.370 0.000 0.896 96 L HN -0.078 nan 8.230 nan 0.000 0.432 97 R N -0.725 119.886 120.500 0.186 0.000 2.091 97 R HA -0.168 4.172 4.340 0.000 0.000 0.238 97 R C 2.139 178.507 176.300 0.113 0.000 1.136 97 R CA 1.824 58.008 56.100 0.139 0.000 0.959 97 R CB -0.119 30.219 30.300 0.064 0.000 0.856 97 R HN 0.456 nan 8.270 nan 0.000 0.437 98 E N -0.683 119.566 120.200 0.082 0.000 2.107 98 E HA -0.188 4.162 4.350 0.000 0.000 0.191 98 E C 1.140 177.787 176.600 0.078 0.000 0.982 98 E CA 1.216 57.640 56.400 0.041 0.000 0.809 98 E CB -0.524 29.175 29.700 -0.002 0.000 0.756 98 E HN 0.687 nan 8.360 nan 0.000 0.459 99 W N 0.808 122.067 121.300 -0.068 0.000 2.388 99 W HA -0.002 4.658 4.660 0.000 0.000 0.294 99 W C 1.879 178.432 176.519 0.056 0.000 1.212 99 W CA 1.251 58.564 57.345 -0.052 0.000 1.271 99 W CB -0.241 29.119 29.460 -0.166 0.000 1.126 99 W HN 0.138 nan 8.180 nan 0.000 0.535 100 I N 0.564 121.308 120.570 0.289 0.000 2.226 100 I HA -0.311 3.859 4.170 0.000 0.000 0.245 100 I C 2.067 178.181 176.117 -0.004 0.000 1.100 100 I CA 1.280 62.656 61.300 0.127 0.000 1.374 100 I CB -0.546 37.660 38.000 0.344 0.000 1.057 100 I HN -0.027 nan 8.210 nan 0.000 0.413 101 L N -0.295 120.956 121.223 0.045 0.000 2.554 101 L HA 0.012 4.352 4.340 0.000 0.000 0.226 101 L C 0.866 177.750 176.870 0.023 0.000 1.137 101 L CA -0.038 54.854 54.840 0.087 0.000 0.863 101 L CB -0.463 41.632 42.059 0.059 0.000 0.985 101 L HN 0.213 nan 8.230 nan 0.000 0.451 102 D N -0.312 120.028 120.400 -0.100 0.000 2.399 102 D HA -0.047 4.593 4.640 0.000 0.000 0.241 102 D C 1.119 177.372 176.300 -0.077 0.000 1.133 102 D CA 0.229 54.138 54.000 -0.152 0.000 0.890 102 D CB 0.938 41.630 40.800 -0.180 0.000 1.201 102 D HN 0.196 nan 8.370 nan 0.000 0.432 103 H N 2.201 121.262 119.070 -0.014 0.000 2.319 103 H HA -0.170 4.386 4.556 0.000 0.000 0.297 103 H C 1.834 177.134 175.328 -0.046 0.000 1.097 103 H CA 2.287 58.336 56.048 0.002 0.000 1.285 103 H CB 0.238 30.003 29.762 0.004 0.000 1.368 103 H HN 0.487 nan 8.280 nan 0.000 0.495 104 K N 1.214 121.663 120.400 0.082 0.000 2.515 104 K HA -0.003 4.318 4.320 0.000 0.000 0.196 104 K C 0.855 177.403 176.600 -0.087 0.000 1.038 104 K CA 1.182 57.473 56.287 0.006 0.000 0.967 104 K CB -0.542 31.966 32.500 0.014 0.000 0.780 104 K HN 0.188 nan 8.250 nan 0.000 0.483 105 T N 2.560 116.995 114.554 -0.198 0.000 2.738 105 T HA 0.295 4.645 4.350 0.000 0.000 0.298 105 T C 0.367 174.931 174.700 -0.226 0.000 0.962 105 T CA 0.002 61.871 62.100 -0.386 0.000 0.972 105 T CB 0.934 69.297 68.868 -0.840 0.000 0.928 105 T HN 0.597 nan 8.240 nan 0.000 0.474 106 T N 0.127 114.596 114.554 -0.142 0.000 2.874 106 T HA 0.254 4.604 4.350 0.000 0.000 0.281 106 T C 1.193 175.857 174.700 -0.060 0.000 0.994 106 T CA -0.762 61.296 62.100 -0.070 0.000 1.015 106 T CB 1.085 69.940 68.868 -0.022 0.000 1.028 106 T HN 0.357 nan 8.240 nan 0.000 0.523 107 D N 0.871 121.250 120.400 -0.035 0.000 2.149 107 D HA -0.107 4.534 4.640 0.000 0.000 0.198 107 D C 2.229 178.539 176.300 0.016 0.000 0.990 107 D CA 1.763 55.753 54.000 -0.017 0.000 0.839 107 D CB -0.595 40.193 40.800 -0.019 0.000 0.948 107 D HN 0.711 nan 8.370 nan 0.000 0.460 108 A N 0.365 123.199 122.820 0.023 0.000 1.933 108 A HA -0.172 4.148 4.320 0.000 0.000 0.218 108 A C 1.939 179.577 177.584 0.090 0.000 1.175 108 A CA 1.791 53.855 52.037 0.046 0.000 0.628 108 A CB -0.491 18.532 19.000 0.039 0.000 0.814 108 A HN 0.202 nan 8.150 nan 0.000 0.444 109 D N 0.186 120.653 120.400 0.111 0.000 2.097 109 D HA -0.135 4.506 4.640 0.000 0.000 0.195 109 D C 1.853 178.387 176.300 0.389 0.000 0.989 109 D CA 1.349 55.498 54.000 0.249 0.000 0.827 109 D CB -0.388 40.534 40.800 0.202 0.000 0.966 109 D HN 0.521 nan 8.370 nan 0.000 0.456 110 I N 0.850 121.575 120.570 0.258 0.000 2.286 110 I HA -0.242 3.929 4.170 0.000 0.000 0.248 110 I C 2.267 178.501 176.117 0.195 0.000 1.115 110 I CA 1.126 62.608 61.300 0.302 0.000 1.392 110 I CB -0.082 38.002 38.000 0.140 0.000 1.065 110 I HN -0.077 nan 8.210 nan 0.000 0.418 111 K N 0.142 120.611 120.400 0.116 0.000 2.211 111 K HA -0.164 4.156 4.320 0.000 0.000 0.203 111 K C 2.235 178.875 176.600 0.066 0.000 1.050 111 K CA 0.871 57.197 56.287 0.065 0.000 0.945 111 K CB -0.101 32.421 32.500 0.037 0.000 0.732 111 K HN 0.231 nan 8.250 nan 0.000 0.451 112 R N 0.742 121.301 120.500 0.098 0.000 2.057 112 R HA -0.081 4.259 4.340 0.000 0.000 0.229 112 R C 2.043 178.363 176.300 0.034 0.000 1.136 112 R CA 1.058 57.198 56.100 0.067 0.000 0.952 112 R CB -0.152 30.201 30.300 0.089 0.000 0.848 112 R HN -0.060 nan 8.270 nan 0.000 0.430 113 V N 1.451 121.407 119.914 0.070 0.000 2.407 113 V HA -0.220 3.901 4.120 0.000 0.000 0.248 113 V C 2.433 178.517 176.094 -0.017 0.000 1.055 113 V CA 1.826 64.097 62.300 -0.048 0.000 1.049 113 V CB -0.737 31.026 31.823 -0.100 0.000 0.662 113 V HN 0.562 nan 8.190 nan 0.000 0.455 114 A N -0.155 122.690 122.820 0.043 0.000 2.084 114 A HA -0.233 4.087 4.320 0.000 0.000 0.221 114 A C 2.259 179.838 177.584 -0.009 0.000 1.161 114 A CA 1.484 53.532 52.037 0.019 0.000 0.653 114 A CB -0.439 18.570 19.000 0.015 0.000 0.802 114 A HN 0.432 nan 8.150 nan 0.000 0.457 115 R N -0.843 119.647 120.500 -0.016 0.000 2.189 115 R HA -0.062 4.278 4.340 0.000 0.000 0.218 115 R C 1.929 178.209 176.300 -0.034 0.000 1.074 115 R CA 1.087 57.171 56.100 -0.026 0.000 0.991 115 R CB -0.790 29.496 30.300 -0.023 0.000 0.883 115 R HN 0.510 nan 8.270 nan 0.000 0.457 116 G N -0.061 108.716 108.800 -0.038 0.000 3.088 116 G HA2 0.195 4.155 3.960 0.000 0.000 0.217 116 G HA3 0.195 4.155 3.960 0.000 0.000 0.217 116 G C 0.552 175.463 174.900 0.018 0.000 1.159 116 G CA -0.249 44.852 45.100 0.003 0.000 0.760 116 G HN 0.017 nan 8.290 nan 0.000 0.550 117 L N 0.649 121.859 121.223 -0.021 0.000 2.400 117 L HA 0.682 5.023 4.340 0.000 0.000 0.264 117 L C 0.669 177.515 176.870 -0.039 0.000 1.061 117 L CA -0.715 54.118 54.840 -0.013 0.000 0.799 117 L CB 1.998 44.065 42.059 0.014 0.000 1.240 117 L HN 0.133 nan 8.230 nan 0.000 0.461 118 T N -3.987 110.551 114.554 -0.027 0.000 2.838 118 T HA 0.254 4.604 4.350 0.000 0.000 0.292 118 T C 0.589 175.293 174.700 0.006 0.000 1.113 118 T CA -0.538 61.547 62.100 -0.025 0.000 1.008 118 T CB 1.484 70.323 68.868 -0.049 0.000 1.259 118 T HN 0.374 nan 8.240 nan 0.000 0.520 119 S N 0.140 115.847 115.700 0.011 0.000 2.382 119 S HA -0.078 4.393 4.470 0.000 0.000 0.228 119 S C 1.772 176.384 174.600 0.021 0.000 1.027 119 S CA 1.516 59.729 58.200 0.021 0.000 0.991 119 S CB -0.524 62.683 63.200 0.012 0.000 0.823 119 S HN 0.802 nan 8.310 nan 0.000 0.469 120 E N 1.261 121.469 120.200 0.013 0.000 2.077 120 E HA -0.019 4.331 4.350 0.000 0.000 0.193 120 E C 1.876 178.496 176.600 0.033 0.000 0.989 120 E CA 0.806 57.215 56.400 0.016 0.000 0.800 120 E CB -0.306 29.399 29.700 0.008 0.000 0.746 120 E HN 0.509 nan 8.360 nan 0.000 0.452 121 I N 0.195 120.789 120.570 0.039 0.000 2.252 121 I HA -0.216 3.954 4.170 0.000 0.000 0.245 121 I C 2.111 178.283 176.117 0.091 0.000 1.102 121 I CA 0.829 62.168 61.300 0.064 0.000 1.385 121 I CB -0.215 37.824 38.000 0.064 0.000 1.064 121 I HN 0.080 nan 8.210 nan 0.000 0.414 122 I N 0.937 121.558 120.570 0.085 0.000 2.208 122 I HA -0.329 3.841 4.170 0.000 0.000 0.245 122 I C 2.813 179.018 176.117 0.145 0.000 1.097 122 I CA 1.495 62.864 61.300 0.116 0.000 1.363 122 I CB -0.464 37.580 38.000 0.074 0.000 1.051 122 I HN 0.212 nan 8.210 nan 0.000 0.413 123 A N 0.697 123.576 122.820 0.098 0.000 1.877 123 A HA -0.177 4.143 4.320 0.000 0.000 0.216 123 A C 2.568 180.203 177.584 0.084 0.000 1.186 123 A CA 1.856 53.945 52.037 0.087 0.000 0.620 123 A CB -0.924 18.102 19.000 0.043 0.000 0.822 123 A HN 0.433 nan 8.150 nan 0.000 0.443 124 A N -0.645 122.217 122.820 0.070 0.000 1.869 124 A HA -0.145 4.175 4.320 0.000 0.000 0.218 124 A C 2.354 179.981 177.584 0.072 0.000 1.203 124 A CA 2.161 54.231 52.037 0.055 0.000 0.638 124 A CB -1.338 17.694 19.000 0.053 0.000 0.831 124 A HN 0.753 nan 8.150 nan 0.000 0.450 125 V N -0.134 119.851 119.914 0.117 0.000 2.287 125 V HA -0.242 3.879 4.120 0.000 0.000 0.248 125 V C 2.671 178.823 176.094 0.096 0.000 1.053 125 V CA 2.996 65.374 62.300 0.130 0.000 1.027 125 V CB -0.993 30.956 31.823 0.209 0.000 0.646 125 V HN 0.701 nan 8.190 nan 0.000 0.447 126 T N -0.299 114.347 114.554 0.152 0.000 2.737 126 T HA -0.274 4.076 4.350 0.000 0.000 0.269 126 T C 1.791 176.510 174.700 0.032 0.000 1.040 126 T CA 1.970 64.130 62.100 0.101 0.000 1.142 126 T CB -0.308 68.700 68.868 0.232 0.000 0.861 126 T HN 0.510 nan 8.240 nan 0.000 0.456 127 K N 0.178 120.601 120.400 0.038 0.000 2.211 127 K HA 0.095 4.416 4.320 0.000 0.000 0.203 127 K C 0.852 177.446 176.600 -0.011 0.000 1.050 127 K CA 0.558 56.850 56.287 0.009 0.000 0.945 127 K CB -0.140 32.360 32.500 0.000 0.000 0.732 127 K HN 0.337 nan 8.250 nan 0.000 0.451 131 N N 0.078 118.767 118.700 -0.019 0.000 2.205 131 N HA -0.034 4.706 4.740 0.000 0.000 0.186 131 N C 1.531 177.047 175.510 0.009 0.000 1.015 131 N CA 1.371 54.421 53.050 0.001 0.000 0.862 131 N CB -0.587 37.909 38.487 0.015 0.000 0.986 131 N HN 0.548 nan 8.380 nan 0.000 0.429 132 L N 0.926 122.150 121.223 0.002 0.000 2.109 132 L HA -0.051 4.290 4.340 0.000 0.000 0.207 132 L C 1.205 178.092 176.870 0.030 0.000 1.086 132 L CA 1.733 56.584 54.840 0.018 0.000 0.760 132 L CB -0.659 41.395 42.059 -0.008 0.000 0.910 132 L HN 0.009 nan 8.230 nan 0.000 0.437 133 D N -0.300 120.087 120.400 -0.022 0.000 2.104 133 D HA -0.203 4.437 4.640 0.000 0.000 0.194 133 D C 2.292 178.540 176.300 -0.087 0.000 0.994 133 D CA 1.680 55.654 54.000 -0.044 0.000 0.830 133 D CB -0.239 40.492 40.800 -0.114 0.000 0.959 133 D HN 0.356 nan 8.370 nan 0.000 0.452 134 L N 0.162 121.307 121.223 -0.130 0.000 2.191 134 L HA -0.099 4.241 4.340 0.000 0.000 0.212 134 L C 2.386 179.304 176.870 0.079 0.000 1.103 134 L CA 0.537 55.293 54.840 -0.139 0.000 0.769 134 L CB -0.152 41.879 42.059 -0.047 0.000 0.908 134 L HN 0.033 nan 8.230 nan 0.000 0.438 135 I N -1.837 118.795 120.570 0.102 0.000 2.296 135 I HA -0.276 3.895 4.170 0.000 0.000 0.242 135 I C 2.457 178.675 176.117 0.170 0.000 1.087 135 I CA 1.083 62.469 61.300 0.144 0.000 1.393 135 I CB -0.243 37.826 38.000 0.114 0.000 1.093 135 I HN 0.120 nan 8.210 nan 0.000 0.421 136 Y N 1.655 121.982 120.300 0.045 0.000 2.200 136 Y HA -0.121 4.429 4.550 0.000 0.000 0.290 136 Y C 2.366 178.308 175.900 0.070 0.000 1.137 136 Y CA 1.593 59.722 58.100 0.047 0.000 1.163 136 Y CB -0.678 37.793 38.460 0.018 0.000 0.988 136 Y HN 0.077 nan 8.280 nan 0.000 0.518 137 G N -0.003 108.883 108.800 0.144 0.000 2.446 137 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 137 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 137 G C 1.801 176.844 174.900 0.240 0.000 1.168 137 G CA 1.051 46.240 45.100 0.150 0.000 0.771 137 G HN 0.595 nan 8.290 nan 0.000 0.551 138 A N 0.518 123.529 122.820 0.317 0.000 1.898 138 A HA 0.018 4.338 4.320 0.000 0.000 0.216 138 A C 2.221 179.864 177.584 0.098 0.000 1.181 138 A CA 2.056 54.230 52.037 0.229 0.000 0.620 138 A CB -0.428 18.756 19.000 0.306 0.000 0.819 138 A HN 0.366 nan 8.150 nan 0.000 0.442 139 K N 0.107 120.543 120.400 0.060 0.000 2.063 139 K HA -0.192 4.128 4.320 0.000 0.000 0.208 139 K C 1.887 178.437 176.600 -0.084 0.000 1.048 139 K CA 1.686 57.966 56.287 -0.013 0.000 0.928 139 K CB -0.227 32.245 32.500 -0.048 0.000 0.713 139 K HN 0.408 nan 8.250 nan 0.000 0.442 140 K N 0.216 120.510 120.400 -0.176 0.000 2.218 140 K HA -0.102 4.219 4.320 0.000 0.000 0.205 140 K C 0.532 177.085 176.600 -0.079 0.000 1.046 140 K CA 0.874 57.063 56.287 -0.163 0.000 0.933 140 K CB -0.103 32.292 32.500 -0.174 0.000 0.728 140 K HN 0.234 nan 8.250 nan 0.000 0.454 141 I N 2.074 122.611 120.570 -0.054 0.000 2.312 141 I HA 0.126 4.296 4.170 0.000 0.000 0.290 141 I C -0.054 176.033 176.117 -0.049 0.000 1.008 141 I CA -0.639 60.628 61.300 -0.054 0.000 1.226 141 I CB 1.204 39.154 38.000 -0.084 0.000 1.371 141 I HN -0.114 nan 8.210 nan 0.000 0.468 142 R N 5.538 126.016 120.500 -0.036 0.000 2.346 142 R HA 0.678 5.019 4.340 0.000 0.000 0.311 142 R C -1.077 175.205 176.300 -0.030 0.000 0.983 142 R CA -0.749 55.336 56.100 -0.025 0.000 0.880 142 R CB 2.161 32.455 30.300 -0.011 0.000 1.100 142 R HN 0.318 nan 8.270 nan 0.000 0.453 143 V N 5.319 125.214 119.914 -0.032 0.000 2.577 143 V HA 0.527 4.647 4.120 0.000 0.000 0.303 143 V C 0.068 176.147 176.094 -0.024 0.000 1.042 143 V CA -0.850 61.429 62.300 -0.034 0.000 0.872 143 V CB 2.071 33.859 31.823 -0.058 0.000 0.998 143 V HN 0.693 nan 8.190 nan 0.000 0.423 144 I N 1.808 122.371 120.570 -0.012 0.000 2.892 144 I HA 1.089 5.260 4.170 0.000 0.000 0.306 144 I C -0.402 175.725 176.117 0.017 0.000 1.078 144 I CA -0.857 60.442 61.300 -0.002 0.000 1.032 144 I CB 2.437 40.450 38.000 0.022 0.000 1.229 144 I HN 0.698 nan 8.210 nan 0.000 0.435 145 A N 2.738 125.582 122.820 0.040 0.000 2.589 145 A HA 0.602 4.922 4.320 0.000 0.000 0.296 145 A C -1.894 175.889 177.584 0.331 0.000 1.062 145 A CA -0.458 51.660 52.037 0.134 0.000 0.686 145 A CB 1.461 20.494 19.000 0.056 0.000 1.282 145 A HN 0.956 nan 8.150 nan 0.000 0.404 146 H N 1.608 120.827 119.070 0.248 0.000 2.727 146 H HA 0.700 5.257 4.556 0.000 0.000 0.330 146 H C 0.082 175.410 175.328 -0.001 0.000 0.986 146 H CA 0.290 56.450 56.048 0.187 0.000 1.251 146 H CB 1.821 31.628 29.762 0.076 0.000 1.493 146 H HN 0.857 nan 8.280 nan 0.000 0.515 147 A N 4.283 126.668 122.820 -0.724 0.000 2.686 147 A HA 0.070 4.390 4.320 0.000 0.000 0.221 147 A C 1.391 178.475 177.584 -0.832 0.000 2.249 147 A CA 0.121 51.644 52.037 -0.857 0.000 1.005 147 A CB 0.013 18.132 19.000 -1.469 0.000 1.391 147 A HN 0.665 nan 8.150 nan 0.000 0.536 148 N N -0.427 117.830 118.700 -0.739 0.000 2.387 148 N HA 0.054 4.794 4.740 0.000 0.000 0.176 148 N C 0.545 175.752 175.510 -0.505 0.000 1.022 148 N CA 1.457 54.212 53.050 -0.492 0.000 0.883 148 N CB 0.103 38.424 38.487 -0.277 0.000 1.019 148 N HN 0.720 nan 8.380 nan 0.000 0.435 149 T N -2.675 111.610 114.554 -0.448 0.000 2.888 149 T HA 0.469 4.819 4.350 0.000 0.000 0.288 149 T C -0.399 174.315 174.700 0.023 0.000 1.063 149 T CA -0.699 61.336 62.100 -0.109 0.000 1.010 149 T CB 1.818 70.695 68.868 0.014 0.000 1.214 149 T HN -0.198 nan 8.240 nan 0.000 0.533 150 T N 1.941 116.629 114.554 0.224 0.000 2.762 150 T HA 0.459 4.809 4.350 0.000 0.000 0.303 150 T C 0.022 174.798 174.700 0.126 0.000 0.977 150 T CA -0.485 61.765 62.100 0.250 0.000 0.961 150 T CB -0.117 68.883 68.868 0.220 0.000 0.944 150 T HN 0.615 nan 8.240 nan 0.000 0.481 151 I N 2.179 122.778 120.570 0.049 0.000 2.532 151 I HA 0.499 4.670 4.170 0.000 0.000 0.292 151 I C 1.134 177.184 176.117 -0.112 0.000 1.014 151 I CA 0.788 61.987 61.300 -0.169 0.000 1.340 151 I CB 0.747 38.376 38.000 -0.619 0.000 1.422 151 I HN 0.849 nan 8.210 nan 0.000 0.528 152 G N 5.779 114.533 108.800 -0.076 0.000 2.179 152 G HA2 -0.201 3.760 3.960 0.000 0.000 0.220 152 G HA3 -0.201 3.760 3.960 0.000 0.000 0.220 152 G C 0.021 174.922 174.900 0.002 0.000 0.990 152 G CA -0.242 44.841 45.100 -0.030 0.000 0.646 152 G HN 0.494 nan 8.290 nan 0.000 0.517 153 L N 1.710 122.943 121.223 0.016 0.000 2.439 153 L HA 0.365 4.705 4.340 0.000 0.000 0.269 153 L C -1.513 175.381 176.870 0.039 0.000 1.179 153 L CA -1.849 53.010 54.840 0.031 0.000 0.828 153 L CB 0.481 42.567 42.059 0.044 0.000 1.106 153 L HN -0.079 nan 8.230 nan 0.000 0.467 154 P HA 0.024 nan 4.420 nan 0.000 0.267 154 P C 0.660 177.996 177.300 0.060 0.000 1.200 154 P CA 0.622 63.749 63.100 0.045 0.000 0.772 154 P CB 0.613 32.335 31.700 0.037 0.000 0.855 155 G N 0.862 109.706 108.800 0.072 0.000 2.179 155 G HA2 -0.211 3.749 3.960 0.000 0.000 0.260 155 G HA3 -0.211 3.749 3.960 0.000 0.000 0.260 155 G C 0.303 175.269 174.900 0.110 0.000 0.977 155 G CA 0.527 45.680 45.100 0.089 0.000 0.641 155 G HN 0.890 nan 8.290 nan 0.000 0.533 156 T N -2.382 112.238 114.554 0.110 0.000 2.942 156 T HA 0.772 5.122 4.350 0.000 0.000 0.289 156 T C -0.845 173.967 174.700 0.186 0.000 1.044 156 T CA -0.603 61.577 62.100 0.133 0.000 1.023 156 T CB 2.817 71.738 68.868 0.087 0.000 1.123 156 T HN 1.364 nan 8.240 nan 0.000 0.512 157 F N 0.720 120.686 119.950 0.026 0.000 2.605 157 F HA 0.615 5.142 4.527 0.000 0.000 0.320 157 F C -0.993 174.815 175.800 0.013 0.000 1.159 157 F CA -0.337 57.670 58.000 0.012 0.000 0.999 157 F CB 1.910 40.909 39.000 -0.002 0.000 1.258 157 F HN 0.792 nan 8.300 nan 0.000 0.464 158 S N 3.460 118.815 115.700 -0.576 0.000 2.621 158 S HA 0.982 5.452 4.470 0.000 0.000 0.302 158 S C -0.941 173.420 174.600 -0.400 0.000 1.093 158 S CA -0.491 57.484 58.200 -0.374 0.000 1.017 158 S CB 1.774 64.766 63.200 -0.347 0.000 1.077 158 S HN 0.919 nan 8.310 nan 0.000 0.517 159 A N 1.402 124.084 122.820 -0.229 0.000 2.486 159 A HA 0.709 5.030 4.320 0.000 0.000 0.300 159 A C -0.408 177.095 177.584 -0.134 0.000 1.048 159 A CA -0.848 51.127 52.037 -0.103 0.000 0.696 159 A CB 1.164 20.200 19.000 0.060 0.000 1.278 159 A HN 0.557 nan 8.150 nan 0.000 0.405 160 R N 0.395 120.853 120.500 -0.071 0.000 2.441 160 R HA 0.506 4.846 4.340 0.000 0.000 0.284 160 R C -0.560 175.750 176.300 0.015 0.000 1.070 160 R CA -0.529 55.530 56.100 -0.068 0.000 1.047 160 R CB 0.962 31.244 30.300 -0.030 0.000 1.016 160 R HN 0.707 nan 8.270 nan 0.000 0.477 161 L N 2.381 123.610 121.223 0.010 0.000 2.313 161 L HA 0.360 4.700 4.340 0.000 0.000 0.273 161 L C -0.487 176.438 176.870 0.093 0.000 1.028 161 L CA 0.333 55.222 54.840 0.080 0.000 0.871 161 L CB 0.885 42.977 42.059 0.056 0.000 1.242 161 L HN 0.719 nan 8.230 nan 0.000 0.434 162 Q N 6.307 126.175 119.800 0.114 0.000 3.090 162 Q HA 0.402 4.742 4.340 0.000 0.000 0.241 162 Q C -2.382 173.684 176.000 0.111 0.000 0.958 162 Q CA -1.566 54.287 55.803 0.083 0.000 0.715 162 Q CB 1.497 30.257 28.738 0.037 0.000 1.298 162 Q HN 0.450 nan 8.270 nan 0.000 0.468 163 P HA 0.267 nan 4.420 nan 0.000 0.286 163 P C -0.024 177.395 177.300 0.198 0.000 1.269 163 P CA -0.096 63.116 63.100 0.187 0.000 0.787 163 P CB 1.215 33.056 31.700 0.234 0.000 0.920 164 N N -0.231 118.583 118.700 0.191 0.000 2.954 164 N HA -0.146 4.595 4.740 0.000 0.000 0.175 164 N C -0.559 175.123 175.510 0.288 0.000 1.038 164 N CA 0.444 53.611 53.050 0.195 0.000 1.111 164 N CB -1.813 36.744 38.487 0.117 0.000 0.984 164 N HN 0.623 nan 8.380 nan 0.000 0.546 165 H N 1.431 120.600 119.070 0.164 0.000 2.580 165 H HA 0.278 4.835 4.556 0.000 0.000 0.322 165 H C -1.589 173.698 175.328 -0.068 0.000 1.082 165 H CA -0.790 55.203 56.048 -0.091 0.000 1.383 165 H CB 1.434 31.033 29.762 -0.272 0.000 1.450 165 H HN 0.017 nan 8.280 nan 0.000 0.505 166 P HA -0.127 nan 4.420 nan 0.000 0.216 166 P C 0.956 178.273 177.300 0.028 0.000 1.157 166 P CA 2.751 65.772 63.100 -0.130 0.000 0.880 166 P CB 0.086 31.640 31.700 -0.243 0.000 0.791 167 T N -2.538 112.122 114.554 0.178 0.000 3.145 167 T HA 0.106 4.456 4.350 0.000 0.000 0.255 167 T C 0.314 175.083 174.700 0.115 0.000 1.039 167 T CA -0.160 62.023 62.100 0.137 0.000 0.928 167 T CB -0.726 68.211 68.868 0.114 0.000 1.029 167 T HN -0.084 nan 8.240 nan 0.000 0.554 168 D N 2.128 122.626 120.400 0.163 0.000 2.697 168 D HA -0.132 4.509 4.640 0.000 0.000 0.235 168 D C -0.233 176.015 176.300 -0.087 0.000 1.167 168 D CA 0.878 54.909 54.000 0.053 0.000 0.656 168 D CB -1.084 39.744 40.800 0.047 0.000 1.025 168 D HN 0.809 nan 8.370 nan 0.000 0.419 169 D N -0.238 119.966 120.400 -0.327 0.000 2.382 169 D HA 0.112 4.753 4.640 0.000 0.000 0.259 169 D C -1.298 174.814 176.300 -0.313 0.000 1.224 169 D CA -1.379 52.373 54.000 -0.414 0.000 0.894 169 D CB 0.995 41.338 40.800 -0.761 0.000 1.127 169 D HN -0.046 nan 8.370 nan 0.000 0.487 170 P HA -0.164 nan 4.420 nan 0.000 0.217 170 P C 0.449 177.655 177.300 -0.157 0.000 1.148 170 P CA 1.010 64.020 63.100 -0.150 0.000 0.834 170 P CB 0.215 31.850 31.700 -0.108 0.000 0.783 171 D N -1.162 119.144 120.400 -0.158 0.000 2.120 171 D HA -0.044 4.597 4.640 0.000 0.000 0.202 171 D C 2.292 178.532 176.300 -0.100 0.000 0.972 171 D CA 1.509 55.442 54.000 -0.111 0.000 0.837 171 D CB -0.976 39.774 40.800 -0.085 0.000 0.989 171 D HN 0.156 nan 8.370 nan 0.000 0.469 172 G N 1.300 109.977 108.800 -0.205 0.000 2.440 172 G HA2 -0.208 3.753 3.960 0.000 0.000 0.218 172 G HA3 -0.208 3.753 3.960 0.000 0.000 0.218 172 G C 1.823 176.791 174.900 0.114 0.000 1.154 172 G CA 0.290 45.319 45.100 -0.119 0.000 0.767 172 G HN 0.214 nan 8.290 nan 0.000 0.552 173 I N -0.139 120.419 120.570 -0.020 0.000 2.142 173 I HA -0.117 4.053 4.170 0.000 0.000 0.240 173 I C 2.581 178.665 176.117 -0.055 0.000 1.078 173 I CA 0.641 61.964 61.300 0.037 0.000 1.343 173 I CB -0.223 37.759 38.000 -0.030 0.000 1.046 173 I HN 0.173 nan 8.210 nan 0.000 0.405 174 L N 1.227 122.353 121.223 -0.162 0.000 2.012 174 L HA -0.210 4.131 4.340 0.000 0.000 0.210 174 L C 2.565 179.345 176.870 -0.151 0.000 1.073 174 L CA 2.214 56.896 54.840 -0.262 0.000 0.748 174 L CB -0.950 40.973 42.059 -0.228 0.000 0.891 174 L HN 0.232 nan 8.230 nan 0.000 0.431 175 A N -1.584 121.222 122.820 -0.024 0.000 1.873 175 A HA -0.297 4.023 4.320 0.000 0.000 0.218 175 A C 2.552 180.176 177.584 0.067 0.000 1.193 175 A CA 2.399 54.464 52.037 0.048 0.000 0.629 175 A CB -1.357 17.719 19.000 0.127 0.000 0.826 175 A HN 0.531 nan 8.150 nan 0.000 0.447 176 S N -1.102 114.669 115.700 0.117 0.000 2.383 176 S HA 0.041 4.511 4.470 0.000 0.000 0.227 176 S C 1.038 175.715 174.600 0.129 0.000 1.026 176 S CA 0.327 58.614 58.200 0.144 0.000 0.981 176 S CB -0.619 62.652 63.200 0.119 0.000 0.818 176 S HN 0.407 nan 8.310 nan 0.000 0.472 180 G N 2.383 111.009 108.800 -0.290 0.000 2.476 180 G HA2 -0.259 3.702 3.960 0.000 0.000 0.218 180 G HA3 -0.259 3.702 3.960 0.000 0.000 0.218 180 G C 1.448 176.159 174.900 -0.316 0.000 1.164 180 G CA 1.349 45.913 45.100 -0.893 0.000 0.768 180 G HN 0.206 nan 8.290 nan 0.000 0.560 181 L N 1.069 122.242 121.223 -0.085 0.000 2.083 181 L HA -0.081 4.259 4.340 0.000 0.000 0.209 181 L C 3.326 180.153 176.870 -0.071 0.000 1.083 181 L CA 1.703 56.633 54.840 0.149 0.000 0.752 181 L CB -0.789 41.480 42.059 0.351 0.000 0.899 181 L HN 0.457 nan 8.230 nan 0.000 0.433 182 T N -3.895 110.382 114.554 -0.462 0.000 2.962 182 T HA -0.207 4.144 4.350 0.000 0.000 0.270 182 T C 1.434 175.821 174.700 -0.521 0.000 1.088 182 T CA 1.027 62.492 62.100 -1.058 0.000 1.127 182 T CB -0.428 67.902 68.868 -0.898 0.000 0.883 182 T HN 0.275 nan 8.240 nan 0.000 0.493 183 Y N 1.449 121.635 120.300 -0.190 0.000 2.466 183 Y HA 0.443 4.993 4.550 0.000 0.000 0.272 183 Y C 1.942 177.868 175.900 0.042 0.000 1.169 183 Y CA -0.254 57.818 58.100 -0.047 0.000 1.285 183 Y CB 0.035 38.480 38.460 -0.024 0.000 1.078 183 Y HN 0.430 nan 8.280 nan 0.000 0.523 184 G N 0.507 109.449 108.800 0.236 0.000 2.132 184 G HA2 -0.223 3.737 3.960 0.000 0.000 0.228 184 G HA3 -0.223 3.737 3.960 0.000 0.000 0.228 184 G C -0.224 174.865 174.900 0.315 0.000 1.000 184 G CA -0.132 45.226 45.100 0.431 0.000 0.693 184 G HN 0.091 nan 8.290 nan 0.000 0.515 185 I N 0.048 120.705 120.570 0.145 0.000 2.428 185 I HA 0.636 4.806 4.170 0.000 0.000 0.296 185 I C 1.441 177.519 176.117 -0.066 0.000 0.985 185 I CA 0.597 61.886 61.300 -0.019 0.000 1.260 185 I CB 0.634 38.559 38.000 -0.125 0.000 1.389 185 I HN 1.116 nan 8.210 nan 0.000 0.484 186 G N 4.591 113.261 108.800 -0.217 0.000 2.159 186 G HA2 -0.193 3.767 3.960 0.000 0.000 0.170 186 G HA3 -0.193 3.767 3.960 0.000 0.000 0.170 186 G C 0.458 175.034 174.900 -0.538 0.000 1.007 186 G CA 0.203 45.164 45.100 -0.233 0.000 0.672 186 G HN 0.667 nan 8.290 nan 0.000 0.507 187 D N 0.603 120.425 120.400 -0.963 0.000 2.277 187 D HA 0.279 4.920 4.640 0.000 0.000 0.208 187 D C 2.111 178.148 176.300 -0.439 0.000 0.962 187 D CA 1.367 54.733 54.000 -1.056 0.000 0.865 187 D CB -0.491 39.597 40.800 -1.186 0.000 0.939 187 D HN 0.712 nan 8.370 nan 0.000 0.510 188 A N 0.265 122.862 122.820 -0.371 0.000 1.878 188 A HA 0.334 4.654 4.320 0.000 0.000 0.213 188 A C 1.131 178.602 177.584 -0.189 0.000 1.192 188 A CA 0.960 52.814 52.037 -0.305 0.000 0.619 188 A CB 0.234 18.943 19.000 -0.484 0.000 0.837 188 A HN 0.216 nan 8.150 nan 0.000 0.446 189 V N -0.912 118.870 119.914 -0.221 0.000 3.108 189 V HA 0.419 4.539 4.120 0.000 0.000 0.287 189 V C -2.160 173.864 176.094 -0.117 0.000 1.436 189 V CA -0.709 61.489 62.300 -0.171 0.000 1.001 189 V CB 2.012 33.704 31.823 -0.217 0.000 1.141 189 V HN 0.302 nan 8.190 nan 0.000 0.443 190 I N 4.936 125.464 120.570 -0.070 0.000 2.406 190 I HA 0.877 5.048 4.170 0.000 0.000 0.290 190 I C 0.542 176.584 176.117 -0.124 0.000 0.999 190 I CA 0.373 61.679 61.300 0.009 0.000 1.124 190 I CB 1.721 39.810 38.000 0.148 0.000 1.289 190 I HN 0.931 nan 8.210 nan 0.000 0.441 191 G N 5.649 114.326 108.800 -0.205 0.000 2.494 191 G HA2 0.635 4.595 3.960 0.000 0.000 0.308 191 G HA3 0.635 4.595 3.960 0.000 0.000 0.308 191 G C -2.245 172.385 174.900 -0.451 0.000 1.263 191 G CA -0.420 44.336 45.100 -0.572 0.000 0.840 191 G HN 0.392 nan 8.290 nan 0.000 0.479 192 L N -0.398 120.576 121.223 -0.416 0.000 2.612 192 L HA 0.704 5.044 4.340 0.000 0.000 0.256 192 L C -1.788 174.957 176.870 -0.207 0.000 0.949 192 L CA -0.792 53.926 54.840 -0.203 0.000 0.867 192 L CB 2.327 44.317 42.059 -0.115 0.000 1.417 192 L HN 0.616 nan 8.230 nan 0.000 0.414 193 N N 4.652 123.268 118.700 -0.140 0.000 2.609 193 N HA 0.536 5.276 4.740 0.000 0.000 0.234 193 N C -2.683 172.784 175.510 -0.071 0.000 1.001 193 N CA -1.724 51.231 53.050 -0.158 0.000 0.926 193 N CB 1.050 39.446 38.487 -0.151 0.000 1.130 193 N HN 0.421 nan 8.380 nan 0.000 0.510 194 P HA 0.100 nan 4.420 nan 0.000 0.276 194 P C 0.628 177.926 177.300 -0.003 0.000 1.252 194 P CA -0.461 62.631 63.100 -0.012 0.000 0.802 194 P CB 1.516 33.212 31.700 -0.008 0.000 1.035 195 V N -0.568 119.354 119.914 0.013 0.000 2.446 195 V HA -0.052 4.069 4.120 0.000 0.000 0.244 195 V C 1.022 177.123 176.094 0.013 0.000 1.039 195 V CA 1.673 63.981 62.300 0.015 0.000 1.045 195 V CB -0.936 30.899 31.823 0.021 0.000 0.681 195 V HN 0.561 nan 8.190 nan 0.000 0.459 196 D N 1.516 121.924 120.400 0.014 0.000 2.441 196 D HA 0.106 4.747 4.640 0.000 0.000 0.221 196 D C 0.055 176.362 176.300 0.012 0.000 1.156 196 D CA -0.419 53.589 54.000 0.013 0.000 0.896 196 D CB 0.696 41.504 40.800 0.013 0.000 1.028 196 D HN 0.462 nan 8.370 nan 0.000 0.509 197 D N 1.092 121.499 120.400 0.012 0.000 2.395 197 D HA -0.013 4.627 4.640 0.000 0.000 0.226 197 D C 0.272 176.584 176.300 0.019 0.000 1.146 197 D CA -0.394 53.614 54.000 0.013 0.000 0.830 197 D CB -0.396 40.415 40.800 0.019 0.000 0.958 197 D HN 0.162 nan 8.370 nan 0.000 0.501 198 S N -1.335 114.374 115.700 0.016 0.000 2.624 198 S HA 0.168 4.639 4.470 0.000 0.000 0.263 198 S C 1.262 175.871 174.600 0.016 0.000 1.287 198 S CA -0.347 57.861 58.200 0.014 0.000 0.990 198 S CB 1.198 64.404 63.200 0.011 0.000 0.950 198 S HN 0.037 nan 8.310 nan 0.000 0.561 199 T N 0.972 115.536 114.554 0.016 0.000 2.821 199 T HA -0.079 4.271 4.350 0.000 0.000 0.267 199 T C 1.091 175.801 174.700 0.016 0.000 1.046 199 T CA 1.434 63.544 62.100 0.017 0.000 1.139 199 T CB -0.520 68.358 68.868 0.016 0.000 0.871 199 T HN 0.641 nan 8.240 nan 0.000 0.454 200 D N 0.805 121.213 120.400 0.014 0.000 2.178 200 D HA -0.050 4.591 4.640 0.000 0.000 0.202 200 D C 2.309 178.620 176.300 0.018 0.000 0.974 200 D CA 0.855 54.863 54.000 0.015 0.000 0.841 200 D CB -0.144 40.663 40.800 0.012 0.000 0.953 200 D HN 0.337 nan 8.370 nan 0.000 0.478 201 S N -0.038 115.673 115.700 0.018 0.000 2.377 201 S HA -0.073 4.397 4.470 0.000 0.000 0.223 201 S C 2.167 176.785 174.600 0.028 0.000 1.030 201 S CA 0.473 58.687 58.200 0.023 0.000 0.970 201 S CB -0.102 63.110 63.200 0.019 0.000 0.830 201 S HN -0.015 nan 8.310 nan 0.000 0.473 202 V N 1.701 121.627 119.914 0.021 0.000 2.407 202 V HA -0.109 4.011 4.120 0.000 0.000 0.248 202 V C 2.475 178.584 176.094 0.026 0.000 1.055 202 V CA 1.672 63.981 62.300 0.017 0.000 1.049 202 V CB -0.631 31.196 31.823 0.007 0.000 0.662 202 V HN 0.406 nan 8.190 nan 0.000 0.455 203 V N -0.217 119.712 119.914 0.026 0.000 2.295 203 V HA -0.281 3.839 4.120 0.000 0.000 0.246 203 V C 2.593 178.712 176.094 0.042 0.000 1.049 203 V CA 2.179 64.496 62.300 0.029 0.000 1.024 203 V CB -0.729 31.108 31.823 0.022 0.000 0.648 203 V HN 0.474 nan 8.190 nan 0.000 0.447 204 R N -0.437 120.088 120.500 0.042 0.000 2.080 204 R HA -0.142 4.198 4.340 0.000 0.000 0.236 204 R C 2.309 178.657 176.300 0.080 0.000 1.137 204 R CA 1.656 57.785 56.100 0.048 0.000 0.943 204 R CB -0.510 29.811 30.300 0.036 0.000 0.846 204 R HN 0.417 nan 8.270 nan 0.000 0.431 205 L N 0.592 121.880 121.223 0.108 0.000 2.017 205 L HA -0.218 4.123 4.340 0.000 0.000 0.208 205 L C 2.497 179.537 176.870 0.283 0.000 1.073 205 L CA 1.299 56.273 54.840 0.223 0.000 0.745 205 L CB -0.557 41.620 42.059 0.196 0.000 0.894 205 L HN 0.227 nan 8.230 nan 0.000 0.432 206 L N -0.264 121.045 121.223 0.143 0.000 2.012 206 L HA -0.238 4.102 4.340 0.000 0.000 0.210 206 L C 2.510 179.463 176.870 0.138 0.000 1.073 206 L CA 1.177 56.087 54.840 0.116 0.000 0.748 206 L CB -0.672 41.413 42.059 0.044 0.000 0.891 206 L HN 0.391 nan 8.230 nan 0.000 0.431 207 N N -0.189 118.572 118.700 0.102 0.000 2.084 207 N HA -0.160 4.580 4.740 0.000 0.000 0.190 207 N C 1.987 177.555 175.510 0.098 0.000 1.030 207 N CA 1.298 54.397 53.050 0.082 0.000 0.849 207 N CB -0.250 38.269 38.487 0.053 0.000 1.012 207 N HN 0.156 nan 8.380 nan 0.000 0.423 208 K N 0.274 120.734 120.400 0.100 0.000 2.057 208 K HA -0.008 4.313 4.320 0.000 0.000 0.207 208 K C 2.094 178.724 176.600 0.049 0.000 1.049 208 K CA 0.620 56.934 56.287 0.045 0.000 0.931 208 K CB -0.831 31.653 32.500 -0.027 0.000 0.714 208 K HN 0.253 nan 8.250 nan 0.000 0.440 209 F N 1.134 121.119 119.950 0.059 0.000 2.171 209 F HA -0.094 4.433 4.527 0.000 0.000 0.300 209 F C 2.625 178.509 175.800 0.140 0.000 1.090 209 F CA 1.687 59.742 58.000 0.091 0.000 1.293 209 F CB -0.272 38.752 39.000 0.040 0.000 1.013 209 F HN 0.142 nan 8.300 nan 0.000 0.486 210 E N 0.422 120.771 120.200 0.248 0.000 2.152 210 E HA -0.160 4.190 4.350 0.000 0.000 0.192 210 E C 2.269 178.940 176.600 0.119 0.000 0.983 210 E CA 1.207 57.699 56.400 0.152 0.000 0.818 210 E CB -0.202 29.554 29.700 0.094 0.000 0.758 210 E HN 0.193 nan 8.360 nan 0.000 0.467 211 E N -0.783 119.488 120.200 0.117 0.000 2.077 211 E HA -0.188 4.162 4.350 0.000 0.000 0.193 211 E C 1.861 178.529 176.600 0.114 0.000 0.989 211 E CA 1.367 57.817 56.400 0.083 0.000 0.800 211 E CB -0.704 29.039 29.700 0.071 0.000 0.746 211 E HN 0.577 nan 8.360 nan 0.000 0.452 212 F N 1.062 121.030 119.950 0.031 0.000 2.163 212 F HA 0.118 4.645 4.527 0.000 0.000 0.297 212 F C 2.595 178.503 175.800 0.180 0.000 1.094 212 F CA 1.966 60.028 58.000 0.103 0.000 1.290 212 F CB -0.371 38.645 39.000 0.028 0.000 1.017 212 F HN 0.028 nan 8.300 nan 0.000 0.483 213 R N -0.306 120.297 120.500 0.172 0.000 2.083 213 R HA -0.179 4.161 4.340 0.000 0.000 0.237 213 R C 2.510 178.789 176.300 -0.036 0.000 1.137 213 R CA 1.708 57.834 56.100 0.043 0.000 0.951 213 R CB -0.824 29.544 30.300 0.114 0.000 0.851 213 R HN 0.358 nan 8.270 nan 0.000 0.434 214 S N 0.292 115.981 115.700 -0.019 0.000 2.406 214 S HA -0.107 4.363 4.470 0.000 0.000 0.228 214 S C 1.826 176.358 174.600 -0.113 0.000 1.020 214 S CA 1.208 59.381 58.200 -0.045 0.000 0.965 214 S CB -0.081 63.102 63.200 -0.028 0.000 0.798 214 S HN 0.355 nan 8.310 nan 0.000 0.488 215 K N -0.685 119.593 120.400 -0.203 0.000 2.063 215 K HA -0.131 4.190 4.320 0.000 0.000 0.208 215 K C 0.999 177.228 176.600 -0.618 0.000 1.048 215 K CA 1.647 57.666 56.287 -0.447 0.000 0.928 215 K CB -0.216 31.937 32.500 -0.579 0.000 0.713 215 K HN 0.539 nan 8.250 nan 0.000 0.442 216 W N 0.858 122.098 121.300 -0.101 0.000 3.316 216 W HA 0.153 4.813 4.660 0.001 0.000 0.327 216 W C -0.280 176.351 176.519 0.187 0.000 1.232 216 W CA -0.384 57.007 57.345 0.076 0.000 1.805 216 W CB 0.370 29.889 29.460 0.099 0.000 1.090 216 W HN 0.205 nan 8.180 nan 0.000 0.654 217 D N 0.435 120.925 120.400 0.150 0.000 2.689 217 D HA -0.170 4.470 4.640 0.000 0.000 0.237 217 D C -0.491 175.822 176.300 0.021 0.000 1.148 217 D CA 0.494 54.558 54.000 0.107 0.000 0.656 217 D CB -0.963 39.926 40.800 0.149 0.000 1.050 217 D HN -0.136 nan 8.370 nan 0.000 0.426 218 V N 0.935 120.733 119.914 -0.193 0.000 2.470 218 V HA 0.325 4.446 4.120 0.000 0.000 0.276 218 V C -1.646 174.246 176.094 -0.338 0.000 1.040 218 V CA -1.064 60.828 62.300 -0.680 0.000 1.008 218 V CB 1.141 32.581 31.823 -0.638 0.000 0.990 218 V HN 0.142 nan 8.190 nan 0.000 0.477 219 P HA 0.340 nan 4.420 nan 0.000 0.266 219 P C -0.167 177.151 177.300 0.029 0.000 1.586 219 P CA 0.371 63.441 63.100 -0.049 0.000 1.088 219 P CB 0.648 32.371 31.700 0.039 0.000 1.584 220 T N 1.886 116.416 114.554 -0.041 0.000 2.649 220 T HA 0.469 4.819 4.350 0.000 0.000 0.305 220 T C -1.816 172.808 174.700 -0.127 0.000 1.409 220 T CA -0.411 61.648 62.100 -0.068 0.000 1.021 220 T CB 0.794 69.641 68.868 -0.035 0.000 1.726 220 T HN 0.045 nan 8.240 nan 0.000 0.475 221 Q N 1.041 120.748 119.800 -0.155 0.000 2.397 221 Q HA 0.653 4.993 4.340 0.000 0.000 0.275 221 Q C -0.719 175.206 176.000 -0.125 0.000 1.090 221 Q CA -0.786 54.902 55.803 -0.192 0.000 0.809 221 Q CB 2.063 30.595 28.738 -0.343 0.000 1.362 221 Q HN 0.817 nan 8.270 nan 0.000 0.431 222 T N -2.544 111.950 114.554 -0.101 0.000 2.940 222 T HA 0.829 5.180 4.350 0.000 0.000 0.288 222 T C -0.580 174.048 174.700 -0.121 0.000 1.033 222 T CA -0.798 61.248 62.100 -0.090 0.000 1.033 222 T CB 1.532 70.387 68.868 -0.021 0.000 1.079 222 T HN 0.786 nan 8.240 nan 0.000 0.496 223 C N 1.878 121.073 119.300 -0.176 0.000 3.199 223 C HA 0.592 5.052 4.460 0.000 0.000 0.392 223 C C -1.493 173.351 174.990 -0.244 0.000 1.050 223 C CA -0.459 58.478 59.018 -0.135 0.000 1.222 223 C CB 0.497 28.240 27.740 0.005 0.000 1.595 223 C HN 0.963 nan 8.230 nan 0.000 0.560 224 V N 6.570 126.357 119.914 -0.212 0.000 2.357 224 V HA 0.395 4.515 4.120 0.000 0.000 0.284 224 V C -0.168 175.778 176.094 -0.247 0.000 1.018 224 V CA -0.335 61.814 62.300 -0.253 0.000 0.841 224 V CB 1.465 33.179 31.823 -0.181 0.000 0.991 224 V HN 0.699 nan 8.190 nan 0.000 0.437 225 L N 5.846 126.826 121.223 -0.404 0.000 2.391 225 L HA 0.479 4.819 4.340 0.000 0.000 0.249 225 L C 0.789 177.448 176.870 -0.352 0.000 1.308 225 L CA 0.823 55.226 54.840 -0.728 0.000 1.209 225 L CB -0.613 40.697 42.059 -1.247 0.000 1.401 225 L HN 0.749 nan 8.230 nan 0.000 0.416 226 A N -0.211 122.549 122.820 -0.101 0.000 2.452 226 A HA 0.467 4.788 4.320 0.000 0.000 0.285 226 A C -0.138 177.519 177.584 0.122 0.000 1.209 226 A CA -0.513 51.535 52.037 0.018 0.000 0.940 226 A CB 0.358 19.369 19.000 0.018 0.000 1.440 226 A HN 0.467 nan 8.150 nan 0.000 0.480 227 H N -0.194 118.901 119.070 0.041 0.000 2.707 227 H HA 0.097 4.654 4.556 0.000 0.000 0.359 227 H C 1.476 176.808 175.328 0.008 0.000 1.113 227 H CA 0.925 56.994 56.048 0.034 0.000 1.422 227 H CB 1.604 31.391 29.762 0.041 0.000 1.443 227 H HN 0.373 nan 8.280 nan 0.000 0.591 228 V N 5.568 125.291 119.914 -0.317 0.000 2.324 228 V HA -0.274 3.846 4.120 0.000 0.000 0.250 228 V C 2.021 178.145 176.094 0.051 0.000 1.060 228 V CA 2.314 64.514 62.300 -0.168 0.000 1.042 228 V CB -0.315 31.296 31.823 -0.354 0.000 0.650 228 V HN 0.759 nan 8.190 nan 0.000 0.450 229 K N -0.702 119.874 120.400 0.294 0.000 2.211 229 K HA -0.108 4.212 4.320 0.000 0.000 0.203 229 K C 2.054 178.730 176.600 0.126 0.000 1.050 229 K CA 1.762 58.174 56.287 0.209 0.000 0.945 229 K CB -0.355 32.281 32.500 0.227 0.000 0.732 229 K HN 0.554 nan 8.250 nan 0.000 0.451 230 T N 1.453 116.095 114.554 0.146 0.000 2.812 230 T HA -0.098 4.252 4.350 0.000 0.000 0.264 230 T C 0.955 175.684 174.700 0.048 0.000 1.042 230 T CA 0.854 63.001 62.100 0.078 0.000 1.140 230 T CB -0.004 68.913 68.868 0.082 0.000 0.870 230 T HN 0.276 nan 8.240 nan 0.000 0.445 237 R N 0.942 121.448 120.500 0.009 0.000 2.313 237 R HA 0.117 4.457 4.340 0.000 0.000 0.199 237 R C 0.825 177.130 176.300 0.009 0.000 0.958 237 R CA 0.943 57.049 56.100 0.009 0.000 1.047 237 R CB 0.562 30.869 30.300 0.011 0.000 0.955 237 R HN 0.407 nan 8.270 nan 0.000 0.481 238 G N 0.019 108.824 108.800 0.008 0.000 2.176 238 G HA2 -0.268 3.692 3.960 0.000 0.000 0.232 238 G HA3 -0.268 3.692 3.960 0.000 0.000 0.232 238 G C 0.149 175.054 174.900 0.009 0.000 0.986 238 G CA -0.134 44.970 45.100 0.007 0.000 0.643 238 G HN 0.456 nan 8.290 nan 0.000 0.522 239 A N 1.457 124.283 122.820 0.010 0.000 2.409 239 A HA 0.671 4.991 4.320 0.000 0.000 0.267 239 A C -1.315 176.274 177.584 0.008 0.000 1.127 239 A CA -0.633 51.412 52.037 0.014 0.000 0.795 239 A CB 0.319 19.329 19.000 0.017 0.000 1.061 239 A HN 0.259 nan 8.150 nan 0.000 0.502 240 P HA 0.403 nan 4.420 nan 0.000 0.284 240 P C -0.461 176.836 177.300 -0.004 0.000 1.253 240 P CA -0.034 63.067 63.100 0.002 0.000 0.800 240 P CB 1.504 33.208 31.700 0.008 0.000 0.961 241 T N 0.663 115.203 114.554 -0.024 0.000 2.933 241 T HA 0.557 4.907 4.350 0.000 0.000 0.305 241 T C 1.115 175.775 174.700 -0.066 0.000 1.092 241 T CA -0.210 61.865 62.100 -0.042 0.000 1.008 241 T CB 1.073 69.916 68.868 -0.042 0.000 1.102 241 T HN 0.363 nan 8.240 nan 0.000 0.469 242 G N 2.817 111.563 108.800 -0.090 0.000 2.437 242 G HA2 0.299 4.260 3.960 0.000 0.000 0.212 242 G HA3 0.299 4.260 3.960 0.000 0.000 0.212 242 G C 0.152 174.954 174.900 -0.164 0.000 1.174 242 G CA 0.396 45.411 45.100 -0.143 0.000 0.811 242 G HN 0.591 nan 8.290 nan 0.000 0.537 243 L N -0.165 120.985 121.223 -0.121 0.000 2.309 243 L HA 0.662 5.002 4.340 0.000 0.000 0.261 243 L C -1.047 175.802 176.870 -0.036 0.000 1.021 243 L CA -1.176 53.612 54.840 -0.085 0.000 0.823 243 L CB 2.622 44.664 42.059 -0.028 0.000 1.366 243 L HN -0.222 nan 8.230 nan 0.000 0.423 244 V N 1.133 121.016 119.914 -0.052 0.000 2.495 244 V HA 0.414 4.535 4.120 0.000 0.000 0.298 244 V C -0.807 175.237 176.094 -0.083 0.000 1.031 244 V CA -0.456 61.807 62.300 -0.062 0.000 0.871 244 V CB 1.794 33.554 31.823 -0.105 0.000 0.988 244 V HN 0.482 nan 8.190 nan 0.000 0.432 245 F N 4.092 123.903 119.950 -0.230 0.000 2.470 245 F HA 0.846 5.373 4.527 0.000 0.000 0.329 245 F C -0.277 175.313 175.800 -0.350 0.000 1.072 245 F CA -0.248 57.544 58.000 -0.347 0.000 0.989 245 F CB 1.903 40.651 39.000 -0.420 0.000 1.193 245 F HN 0.514 nan 8.300 nan 0.000 0.481 246 Q N 2.715 121.671 119.800 -1.406 0.000 2.443 246 Q HA 0.297 4.638 4.340 0.000 0.000 0.258 246 Q C -1.669 173.713 176.000 -1.029 0.000 0.967 246 Q CA -0.521 54.629 55.803 -1.088 0.000 0.951 246 Q CB 1.927 30.236 28.738 -0.715 0.000 1.459 246 Q HN 0.674 nan 8.270 nan 0.000 0.415 247 S N 3.863 119.056 115.700 -0.846 0.000 2.549 247 S HA 0.630 5.100 4.470 0.000 0.000 0.279 247 S C 0.326 174.696 174.600 -0.383 0.000 1.321 247 S CA -0.232 57.614 58.200 -0.590 0.000 1.054 247 S CB -0.299 62.469 63.200 -0.720 0.000 0.899 247 S HN 0.541 nan 8.310 nan 0.000 0.497 248 I N -0.687 119.831 120.570 -0.087 0.000 3.002 248 I HA 1.004 5.174 4.170 0.000 0.000 0.310 248 I C -0.360 175.900 176.117 0.238 0.000 1.087 248 I CA -1.422 59.980 61.300 0.170 0.000 1.017 248 I CB 1.973 39.975 38.000 0.005 0.000 1.226 248 I HN 0.589 nan 8.210 nan 0.000 0.443 249 A N 1.557 124.436 122.820 0.100 0.000 2.435 249 A HA 0.750 5.070 4.320 0.000 0.000 0.296 249 A C 0.465 177.941 177.584 -0.179 0.000 1.147 249 A CA -0.293 51.730 52.037 -0.022 0.000 0.775 249 A CB 1.168 20.101 19.000 -0.111 0.000 1.340 249 A HN 1.046 nan 8.150 nan 0.000 0.427 250 G N -0.244 108.469 108.800 -0.145 0.000 3.233 250 G HA2 0.411 4.371 3.960 0.000 0.000 0.227 250 G HA3 0.411 4.371 3.960 0.000 0.000 0.227 250 G C 0.382 175.193 174.900 -0.148 0.000 1.175 250 G CA 0.934 45.952 45.100 -0.137 0.000 0.781 250 G HN 1.514 nan 8.290 nan 0.000 0.542 251 S N -1.870 113.709 115.700 -0.201 0.000 2.579 251 S HA 0.388 4.858 4.470 0.000 0.000 0.272 251 S C 0.470 174.915 174.600 -0.258 0.000 1.141 251 S CA -0.385 57.700 58.200 -0.191 0.000 0.843 251 S CB 2.161 65.266 63.200 -0.159 0.000 1.122 251 S HN 0.076 nan 8.310 nan 0.000 0.468 252 E N 1.326 121.396 120.200 -0.217 0.000 2.110 252 E HA -0.162 4.188 4.350 0.000 0.000 0.193 252 E C 1.765 178.214 176.600 -0.253 0.000 0.988 252 E CA 1.214 57.474 56.400 -0.234 0.000 0.804 252 E CB -0.128 29.477 29.700 -0.157 0.000 0.745 252 E HN 0.675 nan 8.360 nan 0.000 0.458 253 K N -0.191 120.082 120.400 -0.210 0.000 2.032 253 K HA -0.150 4.170 4.320 0.000 0.000 0.209 253 K C 2.108 178.535 176.600 -0.288 0.000 1.048 253 K CA 1.540 57.702 56.287 -0.209 0.000 0.927 253 K CB -0.420 31.982 32.500 -0.164 0.000 0.712 253 K HN 0.248 nan 8.250 nan 0.000 0.441 254 G N 1.089 109.691 108.800 -0.330 0.000 2.421 254 G HA2 -0.256 3.705 3.960 0.000 0.000 0.216 254 G HA3 -0.256 3.705 3.960 0.000 0.000 0.216 254 G C 1.316 175.845 174.900 -0.618 0.000 1.171 254 G CA 0.741 45.556 45.100 -0.475 0.000 0.775 254 G HN 0.303 nan 8.290 nan 0.000 0.543 255 N N 0.479 118.854 118.700 -0.541 0.000 2.120 255 N HA -0.086 4.654 4.740 0.000 0.000 0.188 255 N C 2.356 177.417 175.510 -0.747 0.000 1.024 255 N CA 1.606 54.170 53.050 -0.810 0.000 0.852 255 N CB -0.779 37.121 38.487 -0.979 0.000 1.003 255 N HN 0.215 nan 8.380 nan 0.000 0.424 256 T N 1.078 115.348 114.554 -0.474 0.000 2.746 256 T HA -0.051 4.300 4.350 0.000 0.000 0.267 256 T C 1.948 176.516 174.700 -0.220 0.000 1.039 256 T CA 1.314 63.238 62.100 -0.294 0.000 1.142 256 T CB -0.346 68.399 68.868 -0.205 0.000 0.866 256 T HN 0.345 nan 8.240 nan 0.000 0.444 257 A N 0.882 123.530 122.820 -0.286 0.000 1.978 257 A HA -0.035 4.285 4.320 0.000 0.000 0.220 257 A C 1.719 179.233 177.584 -0.117 0.000 1.170 257 A CA 1.294 53.182 52.037 -0.248 0.000 0.636 257 A CB -0.815 17.961 19.000 -0.373 0.000 0.810 257 A HN 0.477 nan 8.150 nan 0.000 0.448 258 F N -0.883 119.023 119.950 -0.073 0.000 2.780 258 F HA 0.316 4.844 4.527 0.000 0.000 0.299 258 F C 1.862 177.838 175.800 0.294 0.000 1.146 258 F CA 0.188 58.250 58.000 0.103 0.000 1.428 258 F CB -0.429 38.685 39.000 0.190 0.000 1.115 258 F HN 0.373 nan 8.300 nan 0.000 0.583 259 G N 0.452 109.426 108.800 0.290 0.000 2.140 259 G HA2 -0.205 3.755 3.960 0.000 0.000 0.211 259 G HA3 -0.205 3.755 3.960 0.000 0.000 0.211 259 G C -0.125 175.032 174.900 0.428 0.000 1.013 259 G CA 0.018 45.303 45.100 0.309 0.000 0.705 259 G HN 0.443 nan 8.290 nan 0.000 0.508 260 F N -1.222 118.827 119.950 0.166 0.000 2.817 260 F HA 0.778 5.305 4.527 0.000 0.000 0.317 260 F C -0.829 175.005 175.800 0.056 0.000 1.168 260 F CA -0.891 57.177 58.000 0.113 0.000 0.911 260 F CB 0.731 39.785 39.000 0.090 0.000 1.337 260 F HN 0.260 nan 8.300 nan 0.000 0.464 261 D N -0.847 119.710 120.400 0.261 0.000 2.652 261 D HA 0.463 5.104 4.640 0.000 0.000 0.285 261 D C 0.880 177.421 176.300 0.401 0.000 1.173 261 D CA -0.333 53.767 54.000 0.166 0.000 0.981 261 D CB 0.932 41.772 40.800 0.066 0.000 1.440 261 D HN 0.846 nan 8.370 nan 0.000 0.485 262 G N -0.398 108.636 108.800 0.390 0.000 2.469 262 G HA2 -0.164 3.796 3.960 0.000 0.000 0.220 262 G HA3 -0.164 3.796 3.960 0.000 0.000 0.220 262 G C 1.350 176.418 174.900 0.281 0.000 1.136 262 G CA 1.464 46.839 45.100 0.458 0.000 0.759 262 G HN 0.699 nan 8.290 nan 0.000 0.562 263 A N 0.053 122.997 122.820 0.207 0.000 1.969 263 A HA 0.036 4.356 4.320 0.000 0.000 0.218 263 A C 2.524 180.178 177.584 0.117 0.000 1.169 263 A CA 2.312 54.437 52.037 0.148 0.000 0.635 263 A CB -0.722 18.344 19.000 0.110 0.000 0.810 263 A HN 0.300 nan 8.150 nan 0.000 0.445 264 T N 0.527 115.163 114.554 0.135 0.000 2.777 264 T HA -0.083 4.267 4.350 0.000 0.000 0.266 264 T C 1.733 176.436 174.700 0.005 0.000 1.040 264 T CA 1.395 63.557 62.100 0.103 0.000 1.141 264 T CB -0.244 68.738 68.868 0.189 0.000 0.868 264 T HN 0.319 nan 8.240 nan 0.000 0.444 265 I N 1.373 121.899 120.570 -0.074 0.000 2.394 265 I HA -0.037 4.133 4.170 0.000 0.000 0.251 265 I C 2.525 178.486 176.117 -0.258 0.000 1.136 265 I CA 1.204 62.301 61.300 -0.338 0.000 1.425 265 I CB -1.182 36.333 38.000 -0.808 0.000 1.079 265 I HN 0.242 nan 8.210 nan 0.000 0.425 266 E N 1.367 121.536 120.200 -0.053 0.000 2.107 266 E HA -0.222 4.128 4.350 0.000 0.000 0.191 266 E C 2.127 178.772 176.600 0.074 0.000 0.982 266 E CA 1.303 57.791 56.400 0.146 0.000 0.809 266 E CB -0.136 29.725 29.700 0.268 0.000 0.756 266 E HN 0.473 nan 8.360 nan 0.000 0.459 267 E N -0.281 119.947 120.200 0.047 0.000 2.051 267 E HA -0.211 4.139 4.350 0.000 0.000 0.192 267 E C 1.966 178.573 176.600 0.012 0.000 0.991 267 E CA 1.081 57.502 56.400 0.035 0.000 0.799 267 E CB -0.262 29.462 29.700 0.039 0.000 0.748 267 E HN 0.317 nan 8.360 nan 0.000 0.449 268 A N 1.661 124.471 122.820 -0.016 0.000 1.917 268 A HA -0.263 4.057 4.320 0.000 0.000 0.219 268 A C 2.233 179.796 177.584 -0.035 0.000 1.182 268 A CA 1.892 53.904 52.037 -0.041 0.000 0.633 268 A CB -0.683 18.260 19.000 -0.095 0.000 0.819 268 A HN 0.251 nan 8.150 nan 0.000 0.448 269 R N -0.684 119.804 120.500 -0.020 0.000 2.075 269 R HA -0.145 4.195 4.340 0.000 0.000 0.232 269 R C 2.397 178.709 176.300 0.020 0.000 1.126 269 R CA 1.730 57.836 56.100 0.010 0.000 0.963 269 R CB -0.264 30.085 30.300 0.082 0.000 0.858 269 R HN 0.722 nan 8.270 nan 0.000 0.435 270 Q N 0.074 119.892 119.800 0.030 0.000 2.172 270 Q HA -0.147 4.193 4.340 0.000 0.000 0.200 270 Q C 2.103 178.110 176.000 0.012 0.000 0.964 270 Q CA 0.914 56.733 55.803 0.026 0.000 0.855 270 Q CB -0.040 28.718 28.738 0.034 0.000 0.918 270 Q HN 0.230 nan 8.270 nan 0.000 0.444 271 L N 0.947 122.174 121.223 0.006 0.000 1.994 271 L HA -0.143 4.197 4.340 0.000 0.000 0.208 271 L C 2.234 179.099 176.870 -0.008 0.000 1.071 271 L CA 2.147 56.987 54.840 0.000 0.000 0.745 271 L CB -0.838 41.220 42.059 -0.001 0.000 0.892 271 L HN 0.121 nan 8.230 nan 0.000 0.431 272 A N -0.638 122.171 122.820 -0.017 0.000 1.940 272 A HA -0.194 4.126 4.320 0.000 0.000 0.219 272 A C 2.254 179.824 177.584 -0.024 0.000 1.176 272 A CA 2.048 54.068 52.037 -0.028 0.000 0.631 272 A CB -0.975 17.998 19.000 -0.044 0.000 0.814 272 A HN 0.528 nan 8.150 nan 0.000 0.446 273 L N -1.108 120.108 121.223 -0.012 0.000 2.275 273 L HA -0.178 4.163 4.340 0.000 0.000 0.215 273 L C 2.779 179.646 176.870 -0.004 0.000 1.119 273 L CA 1.574 56.410 54.840 -0.006 0.000 0.790 273 L CB -0.343 41.719 42.059 0.006 0.000 0.919 273 L HN 0.647 nan 8.230 nan 0.000 0.443 274 Q N -0.065 119.734 119.800 -0.003 0.000 2.165 274 Q HA -0.092 4.248 4.340 0.000 0.000 0.197 274 Q C 1.379 177.376 176.000 -0.004 0.000 0.952 274 Q CA 1.447 57.250 55.803 -0.001 0.000 0.848 274 Q CB 0.417 29.157 28.738 0.003 0.000 0.931 274 Q HN 0.414 nan 8.270 nan 0.000 0.470 275 S N -1.248 114.447 115.700 -0.008 0.000 3.073 275 S HA 0.403 4.873 4.470 0.000 0.000 0.252 275 S C 0.253 174.844 174.600 -0.016 0.000 0.953 275 S CA -0.310 57.885 58.200 -0.009 0.000 1.105 275 S CB 0.768 63.965 63.200 -0.005 0.000 1.070 275 S HN 0.346 nan 8.310 nan 0.000 0.574 276 G N 0.536 109.322 108.800 -0.024 0.000 2.580 276 G HA2 0.593 4.554 3.960 0.000 0.000 0.278 276 G HA3 0.593 4.554 3.960 0.000 0.000 0.278 276 G C 0.845 175.721 174.900 -0.039 0.000 1.212 276 G CA -0.284 44.794 45.100 -0.036 0.000 0.939 276 G HN 0.618 nan 8.290 nan 0.000 0.513 277 A N -0.665 122.124 122.820 -0.051 0.000 2.147 277 A HA 0.639 4.959 4.320 0.000 0.000 0.211 277 A C 1.522 179.060 177.584 -0.076 0.000 1.160 277 A CA 1.124 53.130 52.037 -0.052 0.000 0.781 277 A CB -0.249 18.724 19.000 -0.044 0.000 0.842 277 A HN 1.290 nan 8.150 nan 0.000 0.475 278 A N -0.504 122.251 122.820 -0.109 0.000 2.331 278 A HA 0.492 4.813 4.320 0.000 0.000 0.283 278 A C 1.304 178.826 177.584 -0.103 0.000 1.142 278 A CA 0.287 52.231 52.037 -0.155 0.000 0.812 278 A CB 0.060 18.909 19.000 -0.252 0.000 1.074 278 A HN 0.224 nan 8.150 nan 0.000 0.497 279 T N 1.649 116.156 114.554 -0.079 0.000 2.665 279 T HA 0.204 4.555 4.350 0.000 0.000 0.268 279 T C 1.318 176.032 174.700 0.023 0.000 1.035 279 T CA 2.110 64.215 62.100 0.008 0.000 1.151 279 T CB -0.772 68.168 68.868 0.120 0.000 0.862 279 T HN 2.285 nan 8.240 nan 0.000 0.438 280 G N 1.035 109.838 108.800 0.006 0.000 2.627 280 G HA2 -0.124 3.836 3.960 0.000 0.000 0.214 280 G HA3 -0.124 3.836 3.960 0.000 0.000 0.214 280 G C -2.259 172.744 174.900 0.172 0.000 1.331 280 G CA -0.226 44.894 45.100 0.033 0.000 0.891 280 G HN 0.201 nan 8.290 nan 0.000 0.539 281 P HA 0.057 nan 4.420 nan 0.000 0.241 281 P C 0.335 177.666 177.300 0.052 0.000 1.191 281 P CA 0.531 63.666 63.100 0.058 0.000 0.771 281 P CB -0.187 31.544 31.700 0.052 0.000 0.929 282 N N 0.801 119.543 118.700 0.070 0.000 2.415 282 N HA 0.268 5.008 4.740 0.000 0.000 0.246 282 N C 0.104 175.608 175.510 -0.011 0.000 1.078 282 N CA -0.443 52.658 53.050 0.086 0.000 0.942 282 N CB 0.965 39.578 38.487 0.209 0.000 1.140 282 N HN -0.036 nan 8.380 nan 0.000 0.501 286 F N 3.575 123.599 119.950 0.122 0.000 2.483 286 F HA 0.659 5.186 4.527 0.000 0.000 0.329 286 F C 0.298 176.047 175.800 -0.086 0.000 1.064 286 F CA -0.883 57.011 58.000 -0.176 0.000 0.986 286 F CB 1.719 40.712 39.000 -0.012 0.000 1.218 286 F HN 0.449 nan 8.300 nan 0.000 0.484 287 E N 0.427 120.602 120.200 -0.041 0.000 2.222 287 E HA 0.509 4.859 4.350 0.000 0.000 0.267 287 E C -0.792 175.867 176.600 0.097 0.000 0.884 287 E CA -0.463 55.982 56.400 0.075 0.000 0.764 287 E CB 1.748 31.477 29.700 0.049 0.000 1.169 287 E HN 0.819 nan 8.360 nan 0.000 0.413 288 T N 0.645 115.305 114.554 0.177 0.000 2.619 288 T HA 0.933 5.283 4.350 0.000 0.000 0.244 288 T C 0.592 175.376 174.700 0.141 0.000 0.893 288 T CA -0.095 62.102 62.100 0.161 0.000 1.093 288 T CB 1.215 70.220 68.868 0.227 0.000 1.567 288 T HN 0.842 nan 8.240 nan 0.000 0.549 301 G N -0.427 108.363 108.800 -0.018 0.000 2.175 301 G HA2 0.066 4.026 3.960 0.000 0.000 0.244 301 G HA3 0.066 4.026 3.960 0.000 0.000 0.244 301 G C 0.095 174.992 174.900 -0.004 0.000 0.982 301 G CA 0.337 45.434 45.100 -0.005 0.000 0.641 301 G HN 1.836 nan 8.290 nan 0.000 0.527 302 V N 3.311 123.216 119.914 -0.014 0.000 2.509 302 V HA 0.465 4.585 4.120 0.000 0.000 0.284 302 V C 0.651 176.735 176.094 -0.015 0.000 1.047 302 V CA -0.562 61.729 62.300 -0.016 0.000 0.952 302 V CB 1.567 33.374 31.823 -0.027 0.000 0.988 302 V HN 0.497 nan 8.190 nan 0.000 0.469 303 D N 4.052 124.445 120.400 -0.011 0.000 2.357 303 D HA -0.021 4.619 4.640 0.000 0.000 0.242 303 D C 0.990 177.280 176.300 -0.015 0.000 1.153 303 D CA -0.374 53.621 54.000 -0.008 0.000 0.918 303 D CB 1.156 41.954 40.800 -0.004 0.000 1.181 303 D HN 0.725 nan 8.370 nan 0.000 0.435 304 Q N 0.403 120.197 119.800 -0.010 0.000 2.291 304 Q HA -0.095 4.245 4.340 0.000 0.000 0.205 304 Q C 1.486 177.474 176.000 -0.020 0.000 0.970 304 Q CA 0.914 56.708 55.803 -0.015 0.000 0.876 304 Q CB -0.179 28.558 28.738 -0.002 0.000 0.935 304 Q HN 0.354 nan 8.270 nan 0.000 0.455 305 V N 1.351 121.260 119.914 -0.009 0.000 2.488 305 V HA -0.096 4.024 4.120 0.000 0.000 0.246 305 V C 1.386 177.465 176.094 -0.024 0.000 1.046 305 V CA 1.584 63.883 62.300 -0.002 0.000 1.053 305 V CB -0.364 31.472 31.823 0.021 0.000 0.679 305 V HN 0.399 nan 8.190 nan 0.000 0.458 309 A N 1.356 123.954 122.820 -0.370 0.000 1.940 309 A HA -0.152 4.168 4.320 0.000 0.000 0.219 309 A C 2.038 179.512 177.584 -0.184 0.000 1.176 309 A CA 1.827 53.710 52.037 -0.256 0.000 0.631 309 A CB -0.502 18.476 19.000 -0.038 0.000 0.814 309 A HN 0.225 nan 8.150 nan 0.000 0.446 310 R N -1.066 119.347 120.500 -0.145 0.000 2.092 310 R HA -0.115 4.225 4.340 0.000 0.000 0.231 310 R C 2.138 178.418 176.300 -0.033 0.000 1.119 310 R CA 1.406 57.470 56.100 -0.059 0.000 0.970 310 R CB -0.739 29.527 30.300 -0.056 0.000 0.864 310 R HN 0.617 nan 8.270 nan 0.000 0.440 311 C N -0.137 119.079 119.300 -0.139 0.000 2.411 311 C HA -0.098 4.362 4.460 0.000 0.000 0.279 311 C C 2.183 177.260 174.990 0.145 0.000 1.288 311 C CA 0.354 59.350 59.018 -0.038 0.000 1.764 311 C CB -0.893 26.779 27.740 -0.113 0.000 1.974 311 C HN 0.440 nan 8.230 nan 0.000 0.498 312 Y N 1.209 121.559 120.300 0.083 0.000 2.286 312 Y HA 0.114 4.664 4.550 0.000 0.000 0.293 312 Y C 2.633 178.564 175.900 0.052 0.000 1.124 312 Y CA 0.835 58.975 58.100 0.067 0.000 1.178 312 Y CB -1.665 36.814 38.460 0.032 0.000 1.010 312 Y HN 0.305 nan 8.280 nan 0.000 0.536 313 G N -0.550 108.361 108.800 0.185 0.000 2.408 313 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 313 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 313 G C 1.678 176.629 174.900 0.085 0.000 1.150 313 G CA 0.655 45.815 45.100 0.100 0.000 0.776 313 G HN 0.364 nan 8.290 nan 0.000 0.542 314 F N 2.389 122.345 119.950 0.010 0.000 2.031 314 F HA 0.060 4.587 4.527 0.000 0.000 0.295 314 F C 2.842 178.674 175.800 0.054 0.000 1.133 314 F CA 1.626 59.641 58.000 0.026 0.000 1.188 314 F CB -0.514 38.499 39.000 0.022 0.000 0.974 314 F HN 0.215 nan 8.300 nan 0.000 0.473 315 A N 0.074 122.919 122.820 0.042 0.000 1.948 315 A HA -0.300 4.020 4.320 0.000 0.000 0.220 315 A C 2.130 179.791 177.584 0.129 0.000 1.177 315 A CA 2.150 54.178 52.037 -0.014 0.000 0.636 315 A CB -0.916 18.185 19.000 0.167 0.000 0.815 315 A HN 0.419 nan 8.150 nan 0.000 0.449 316 K N 0.405 120.830 120.400 0.042 0.000 2.103 316 K HA -0.191 4.129 4.320 0.000 0.000 0.207 316 K C 1.889 178.411 176.600 -0.130 0.000 1.048 316 K CA 2.085 58.371 56.287 -0.003 0.000 0.930 316 K CB -0.281 32.210 32.500 -0.015 0.000 0.716 316 K HN 0.312 nan 8.250 nan 0.000 0.444 317 K N -0.280 119.904 120.400 -0.360 0.000 2.211 317 K HA -0.098 4.222 4.320 0.000 0.000 0.204 317 K C 0.674 176.849 176.600 -0.709 0.000 1.047 317 K CA 1.421 57.320 56.287 -0.646 0.000 0.935 317 K CB -0.246 31.643 32.500 -1.019 0.000 0.728 317 K HN 0.234 nan 8.250 nan 0.000 0.452 318 F N 1.465 121.386 119.950 -0.049 0.000 2.668 318 F HA 0.237 4.765 4.527 0.000 0.000 0.297 318 F C -0.372 175.481 175.800 0.089 0.000 1.124 318 F CA -0.806 57.220 58.000 0.044 0.000 1.353 318 F CB -0.182 38.902 39.000 0.141 0.000 0.992 318 F HN -0.087 nan 8.300 nan 0.000 0.524 319 D N 1.829 122.314 120.400 0.143 0.000 2.894 319 D HA -0.171 4.469 4.640 0.000 0.000 0.216 319 D C -2.322 174.066 176.300 0.147 0.000 1.245 319 D CA 0.305 54.374 54.000 0.115 0.000 0.728 319 D CB -0.728 40.115 40.800 0.071 0.000 0.924 319 D HN 0.205 nan 8.370 nan 0.000 0.395 320 P HA 0.005 nan 4.420 nan 0.000 0.274 320 P C 0.710 178.082 177.300 0.121 0.000 1.237 320 P CA -0.498 62.680 63.100 0.130 0.000 0.793 320 P CB 0.584 32.405 31.700 0.202 0.000 0.977 321 F N 1.898 121.800 119.950 -0.081 0.000 2.416 321 F HA 0.210 4.737 4.527 0.000 0.000 0.296 321 F C 0.228 175.933 175.800 -0.159 0.000 1.099 321 F CA 0.991 58.914 58.000 -0.127 0.000 1.427 321 F CB 0.257 39.141 39.000 -0.192 0.000 1.079 321 F HN 0.095 nan 8.300 nan 0.000 0.536 322 L N 0.385 121.543 121.223 -0.108 0.000 2.505 322 L HA 0.500 4.840 4.340 0.000 0.000 0.259 322 L C -1.531 175.469 176.870 0.217 0.000 0.952 322 L CA -0.943 53.825 54.840 -0.120 0.000 0.840 322 L CB 2.476 44.227 42.059 -0.513 0.000 1.358 322 L HN -0.482 nan 8.230 nan 0.000 0.409 323 V N 0.310 120.435 119.914 0.352 0.000 2.445 323 V HA 0.221 4.341 4.120 0.000 0.000 0.283 323 V C -0.434 175.867 176.094 0.346 0.000 1.014 323 V CA -0.749 61.776 62.300 0.375 0.000 0.852 323 V CB 1.740 33.733 31.823 0.283 0.000 1.021 323 V HN 0.809 nan 8.190 nan 0.000 0.435 324 N N 1.429 120.393 118.700 0.439 0.000 2.426 324 N HA 0.499 5.239 4.740 0.000 0.000 0.275 324 N C -0.171 175.499 175.510 0.266 0.000 1.019 324 N CA -0.212 53.042 53.050 0.340 0.000 0.941 324 N CB 2.044 40.800 38.487 0.450 0.000 1.123 324 N HN 0.698 nan 8.380 nan 0.000 0.486 325 T N 0.161 114.835 114.554 0.200 0.000 2.824 325 T HA 0.470 4.821 4.350 0.000 0.000 0.277 325 T C -0.513 174.288 174.700 0.168 0.000 0.975 325 T CA -0.382 61.846 62.100 0.215 0.000 0.966 325 T CB 0.460 69.469 68.868 0.235 0.000 1.054 325 T HN 0.575 nan 8.240 nan 0.000 0.533 326 V N 3.105 123.107 119.914 0.147 0.000 2.569 326 V HA 0.588 4.708 4.120 0.000 0.000 0.301 326 V C -0.106 176.044 176.094 0.093 0.000 1.044 326 V CA -0.803 61.573 62.300 0.127 0.000 0.874 326 V CB 1.248 33.152 31.823 0.135 0.000 1.002 326 V HN 0.886 nan 8.190 nan 0.000 0.424 327 V N 1.462 121.418 119.914 0.071 0.000 3.046 327 V HA 1.130 5.250 4.120 0.000 0.000 0.316 327 V C 0.098 176.193 176.094 0.001 0.000 1.104 327 V CA -0.485 61.822 62.300 0.011 0.000 1.006 327 V CB 2.019 33.819 31.823 -0.037 0.000 1.058 327 V HN 1.108 nan 8.190 nan 0.000 0.440 328 G N 0.847 109.606 108.800 -0.068 0.000 2.753 328 G HA2 0.592 4.552 3.960 0.000 0.000 0.295 328 G HA3 0.592 4.552 3.960 0.000 0.000 0.295 328 G C -1.334 173.527 174.900 -0.066 0.000 1.437 328 G CA -0.554 44.544 45.100 -0.005 0.000 1.094 328 G HN 0.627 nan 8.290 nan 0.000 0.540 329 F N 1.766 121.821 119.950 0.174 0.000 2.669 329 F HA 0.487 5.015 4.527 0.001 0.000 0.353 329 F C 1.332 177.186 175.800 0.091 0.000 1.192 329 F CA 0.145 58.257 58.000 0.187 0.000 1.317 329 F CB -0.356 38.774 39.000 0.217 0.000 1.652 329 F HN 0.555 nan 8.300 nan 0.000 0.608 337 D N 2.904 122.894 120.400 -0.684 0.000 2.340 337 D HA 0.280 4.920 4.640 0.000 0.000 0.240 337 D C 0.662 176.482 176.300 -0.800 0.000 1.001 337 D CA 0.301 53.939 54.000 -0.602 0.000 0.888 337 D CB 2.571 43.228 40.800 -0.237 0.000 1.310 337 D HN 0.639 nan 8.370 nan 0.000 0.474 338 S N 2.438 117.891 115.700 -0.412 0.000 2.419 338 S HA -0.246 4.224 4.470 0.000 0.000 0.233 338 S C 1.653 176.294 174.600 0.068 0.000 1.016 338 S CA 1.213 59.403 58.200 -0.016 0.000 0.974 338 S CB -0.385 62.913 63.200 0.164 0.000 0.786 338 S HN 0.660 nan 8.310 nan 0.000 0.492 339 K N 1.240 121.622 120.400 -0.031 0.000 2.280 339 K HA -0.117 4.203 4.320 0.000 0.000 0.202 339 K C 2.061 178.652 176.600 -0.015 0.000 1.047 339 K CA 1.388 57.676 56.287 0.001 0.000 0.942 339 K CB -0.367 32.121 32.500 -0.021 0.000 0.739 339 K HN 0.476 nan 8.250 nan 0.000 0.457 340 Q N 0.883 120.643 119.800 -0.066 0.000 2.123 340 Q HA -0.064 4.276 4.340 0.000 0.000 0.199 340 Q C 2.205 178.186 176.000 -0.031 0.000 0.966 340 Q CA 1.399 57.181 55.803 -0.034 0.000 0.845 340 Q CB 0.006 28.733 28.738 -0.018 0.000 0.907 340 Q HN 0.175 nan 8.270 nan 0.000 0.439 341 V N 0.930 120.790 119.914 -0.089 0.000 2.379 341 V HA -0.231 3.889 4.120 0.000 0.000 0.245 341 V C 2.119 178.116 176.094 -0.162 0.000 1.044 341 V CA 1.378 63.522 62.300 -0.260 0.000 1.036 341 V CB -0.403 30.890 31.823 -0.883 0.000 0.664 341 V HN 0.328 nan 8.190 nan 0.000 0.453 342 I N 0.362 120.919 120.570 -0.023 0.000 2.113 342 I HA -0.275 3.895 4.170 0.000 0.000 0.238 342 I C 2.786 178.929 176.117 0.043 0.000 1.070 342 I CA 2.036 63.380 61.300 0.074 0.000 1.332 342 I CB -0.413 37.663 38.000 0.126 0.000 1.044 342 I HN 0.295 nan 8.210 nan 0.000 0.402 343 R N 1.936 122.454 120.500 0.031 0.000 2.105 343 R HA -0.138 4.202 4.340 0.000 0.000 0.239 343 R C 2.026 178.351 176.300 0.042 0.000 1.135 343 R CA 1.934 58.054 56.100 0.033 0.000 0.967 343 R CB -0.830 29.483 30.300 0.020 0.000 0.861 343 R HN 0.349 nan 8.270 nan 0.000 0.442 344 A N -0.023 122.813 122.820 0.027 0.000 1.873 344 A HA 0.042 4.362 4.320 0.000 0.000 0.215 344 A C 2.481 180.106 177.584 0.069 0.000 1.186 344 A CA 1.501 53.564 52.037 0.043 0.000 0.616 344 A CB -1.434 17.578 19.000 0.020 0.000 0.823 344 A HN 0.544 nan 8.150 nan 0.000 0.442 345 G N -0.137 108.694 108.800 0.050 0.000 2.440 345 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 345 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 345 G C 1.562 176.529 174.900 0.111 0.000 1.154 345 G CA 1.091 46.234 45.100 0.072 0.000 0.767 345 G HN 0.431 nan 8.290 nan 0.000 0.552 346 L N -0.075 121.211 121.223 0.105 0.000 2.027 346 L HA -0.044 4.296 4.340 0.000 0.000 0.206 346 L C 2.890 179.880 176.870 0.200 0.000 1.074 346 L CA 1.278 56.204 54.840 0.143 0.000 0.745 346 L CB -0.485 41.634 42.059 0.100 0.000 0.898 346 L HN 0.273 nan 8.230 nan 0.000 0.433 347 E N 0.197 120.495 120.200 0.163 0.000 2.049 347 E HA -0.255 4.095 4.350 0.000 0.000 0.198 347 E C 1.828 178.581 176.600 0.255 0.000 1.007 347 E CA 1.697 58.216 56.400 0.199 0.000 0.809 347 E CB -0.111 29.674 29.700 0.141 0.000 0.749 347 E HN 0.448 nan 8.360 nan 0.000 0.450 348 D N -0.466 120.071 120.400 0.228 0.000 2.104 348 D HA -0.194 4.446 4.640 0.000 0.000 0.194 348 D C 1.794 178.200 176.300 0.177 0.000 0.994 348 D CA 1.084 55.254 54.000 0.282 0.000 0.830 348 D CB -0.482 40.469 40.800 0.252 0.000 0.959 348 D HN 0.299 nan 8.370 nan 0.000 0.452 349 H N -0.709 118.396 119.070 0.059 0.000 2.353 349 H HA -0.121 4.435 4.556 0.000 0.000 0.300 349 H C 0.955 176.291 175.328 0.013 0.000 1.090 349 H CA 0.552 56.585 56.048 -0.025 0.000 1.327 349 H CB -0.286 29.467 29.762 -0.015 0.000 1.383 349 H HN 0.105 nan 8.280 nan 0.000 0.508 353 K N 0.508 120.618 120.400 -0.482 0.000 2.026 353 K HA 0.093 4.413 4.320 0.000 0.000 0.208 353 K C 2.371 178.753 176.600 -0.363 0.000 1.048 353 K CA 1.157 57.194 56.287 -0.417 0.000 0.929 353 K CB -0.652 31.550 32.500 -0.495 0.000 0.713 353 K HN 0.339 nan 8.250 nan 0.000 0.439 354 L N 1.509 122.420 121.223 -0.521 0.000 2.131 354 L HA -0.115 4.225 4.340 0.000 0.000 0.210 354 L C 1.769 178.518 176.870 -0.201 0.000 1.092 354 L CA 1.852 56.442 54.840 -0.417 0.000 0.759 354 L CB -0.866 40.798 42.059 -0.658 0.000 0.903 354 L HN 0.134 nan 8.230 nan 0.000 0.435 355 T N -0.471 113.980 114.554 -0.171 0.000 2.951 355 T HA 0.141 4.491 4.350 0.000 0.000 0.268 355 T C 1.284 175.942 174.700 -0.069 0.000 1.073 355 T CA 0.968 63.025 62.100 -0.071 0.000 1.134 355 T CB -0.363 68.507 68.868 0.003 0.000 0.884 355 T HN 0.638 nan 8.240 nan 0.000 0.479 356 G N 1.809 110.546 108.800 -0.105 0.000 2.131 356 G HA2 -0.174 3.787 3.960 0.000 0.000 0.201 356 G HA3 -0.174 3.787 3.960 0.000 0.000 0.201 356 G C 0.039 174.902 174.900 -0.062 0.000 1.000 356 G CA -0.026 45.028 45.100 -0.077 0.000 0.680 356 G HN 0.704 nan 8.290 nan 0.000 0.514 357 I N -1.780 118.738 120.570 -0.087 0.000 2.607 357 I HA 0.857 5.028 4.170 0.000 0.000 0.305 357 I C 0.724 176.799 176.117 -0.070 0.000 0.995 357 I CA -0.862 60.408 61.300 -0.050 0.000 1.148 357 I CB 1.790 39.778 38.000 -0.020 0.000 1.323 357 I HN 0.079 nan 8.210 nan 0.000 0.461 361 C N 0.728 119.866 119.300 -0.270 0.000 2.705 361 C HA 0.633 5.093 4.460 0.000 0.000 0.369 361 C C -1.640 173.390 174.990 0.066 0.000 1.069 361 C CA -0.926 58.072 59.018 -0.033 0.000 1.260 361 C CB 0.400 28.117 27.740 -0.038 0.000 1.764 361 C HN 0.659 nan 8.230 nan 0.000 0.469 362 D N 3.860 124.334 120.400 0.124 0.000 2.280 362 D HA 0.453 5.093 4.640 0.000 0.000 0.243 362 D C -0.257 176.129 176.300 0.143 0.000 1.129 362 D CA 0.205 54.294 54.000 0.148 0.000 0.848 362 D CB 1.719 42.620 40.800 0.168 0.000 1.107 362 D HN 0.395 nan 8.370 nan 0.000 0.471 363 V N 3.224 123.238 119.914 0.167 0.000 2.370 363 V HA 0.253 4.374 4.120 0.000 0.000 0.283 363 V C 0.193 176.454 176.094 0.278 0.000 1.023 363 V CA -0.822 61.604 62.300 0.211 0.000 0.857 363 V CB 1.340 33.312 31.823 0.248 0.000 0.985 363 V HN 0.664 nan 8.190 nan 0.000 0.443 364 C N 5.999 125.455 119.300 0.260 0.000 2.401 364 C HA 0.791 5.251 4.460 0.000 0.000 0.365 364 C C -0.298 174.950 174.990 0.429 0.000 1.250 364 C CA -0.588 58.581 59.018 0.252 0.000 2.131 364 C CB -0.188 27.712 27.740 0.266 0.000 2.445 364 C HN 0.908 nan 8.230 nan 0.000 0.550 365 Y N -0.930 119.458 120.300 0.146 0.000 2.552 365 Y HA 0.539 5.089 4.550 0.000 0.000 0.337 365 Y C -0.349 175.624 175.900 0.121 0.000 1.094 365 Y CA -1.060 57.149 58.100 0.182 0.000 1.028 365 Y CB -0.043 38.499 38.460 0.135 0.000 1.321 365 Y HN 0.455 nan 8.280 nan 0.000 0.456 366 T N 3.911 118.569 114.554 0.174 0.000 2.799 366 T HA 0.041 4.391 4.350 0.000 0.000 0.296 366 T C 0.829 175.561 174.700 0.053 0.000 0.947 366 T CA -0.012 62.134 62.100 0.077 0.000 1.141 366 T CB 0.378 69.307 68.868 0.103 0.000 0.891 366 T HN 0.777 nan 8.240 nan 0.000 0.533 367 N N 3.002 121.660 118.700 -0.070 0.000 2.025 367 N HA -0.080 4.661 4.740 0.000 0.000 0.194 367 N C 1.183 176.727 175.510 0.057 0.000 1.069 367 N CA 2.167 55.194 53.050 -0.037 0.000 0.855 367 N CB -1.145 37.278 38.487 -0.107 0.000 1.054 367 N HN 1.002 nan 8.380 nan 0.000 0.427 371 A N 1.273 124.087 122.820 -0.010 0.000 1.978 371 A HA -0.152 4.168 4.320 0.000 0.000 0.220 371 A C 1.302 178.855 177.584 -0.053 0.000 1.170 371 A CA 2.051 54.070 52.037 -0.030 0.000 0.636 371 A CB -0.627 18.362 19.000 -0.018 0.000 0.810 371 A HN 0.441 nan 8.150 nan 0.000 0.448 372 D N -0.150 120.240 120.400 -0.016 0.000 2.265 372 D HA -0.169 4.471 4.640 0.000 0.000 0.208 372 D C 1.924 178.131 176.300 -0.155 0.000 0.977 372 D CA 1.187 55.180 54.000 -0.012 0.000 0.871 372 D CB -0.360 40.518 40.800 0.130 0.000 0.925 372 D HN 0.648 nan 8.370 nan 0.000 0.485 373 Q N 0.077 119.752 119.800 -0.207 0.000 2.297 373 Q HA -0.069 4.271 4.340 0.000 0.000 0.204 373 Q C 1.575 177.385 176.000 -0.317 0.000 0.962 373 Q CA 0.370 55.937 55.803 -0.394 0.000 0.879 373 Q CB 0.003 28.574 28.738 -0.279 0.000 0.947 373 Q HN 0.259 nan 8.270 nan 0.000 0.462 374 N N 1.271 119.834 118.700 -0.227 0.000 2.149 374 N HA -0.161 4.579 4.740 0.000 0.000 0.188 374 N C 1.160 176.517 175.510 -0.255 0.000 1.019 374 N CA 1.253 54.188 53.050 -0.192 0.000 0.857 374 N CB -0.208 38.198 38.487 -0.135 0.000 0.997 374 N HN 0.267 nan 8.380 nan 0.000 0.426 375 D N 0.088 120.237 120.400 -0.418 0.000 2.144 375 D HA -0.042 4.598 4.640 0.000 0.000 0.200 375 D C 2.016 177.967 176.300 -0.581 0.000 0.978 375 D CA 0.516 54.112 54.000 -0.674 0.000 0.833 375 D CB -0.015 39.950 40.800 -1.392 0.000 0.961 375 D HN 0.050 nan 8.370 nan 0.000 0.470 376 V N 1.408 121.030 119.914 -0.486 0.000 2.358 376 V HA -0.198 3.922 4.120 0.000 0.000 0.246 376 V C 2.237 178.273 176.094 -0.097 0.000 1.047 376 V CA 1.506 63.699 62.300 -0.178 0.000 1.035 376 V CB -0.501 31.116 31.823 -0.343 0.000 0.658 376 V HN 0.158 nan 8.190 nan 0.000 0.452 377 E N 0.324 120.433 120.200 -0.152 0.000 2.153 377 E HA -0.191 4.159 4.350 0.000 0.000 0.194 377 E C 2.103 178.678 176.600 -0.040 0.000 0.988 377 E CA 1.171 57.519 56.400 -0.087 0.000 0.811 377 E CB -0.206 29.435 29.700 -0.098 0.000 0.746 377 E HN 0.570 nan 8.360 nan 0.000 0.466 378 N N 1.020 119.690 118.700 -0.049 0.000 2.039 378 N HA -0.163 4.577 4.740 0.000 0.000 0.193 378 N C 1.852 177.387 175.510 0.043 0.000 1.044 378 N CA 0.785 53.833 53.050 -0.003 0.000 0.847 378 N CB -0.550 37.932 38.487 -0.008 0.000 1.030 378 N HN 0.083 nan 8.380 nan 0.000 0.422 379 L N 1.448 122.725 121.223 0.091 0.000 2.012 379 L HA -0.122 4.218 4.340 0.000 0.000 0.210 379 L C 2.060 178.964 176.870 0.058 0.000 1.073 379 L CA 1.682 56.593 54.840 0.118 0.000 0.748 379 L CB -1.076 41.117 42.059 0.225 0.000 0.891 379 L HN 0.068 nan 8.230 nan 0.000 0.431 380 S N -1.057 114.670 115.700 0.044 0.000 2.370 380 S HA -0.190 4.280 4.470 0.000 0.000 0.226 380 S C 1.988 176.570 174.600 -0.031 0.000 1.033 380 S CA 1.526 59.732 58.200 0.010 0.000 1.011 380 S CB -0.678 62.525 63.200 0.005 0.000 0.852 380 S HN 0.372 nan 8.310 nan 0.000 0.457 381 V N 2.005 121.927 119.914 0.014 0.000 2.427 381 V HA -0.108 4.012 4.120 0.000 0.000 0.248 381 V C 2.169 178.299 176.094 0.060 0.000 1.051 381 V CA 1.348 63.701 62.300 0.088 0.000 1.048 381 V CB -0.758 31.148 31.823 0.139 0.000 0.666 381 V HN 0.405 nan 8.190 nan 0.000 0.456 382 L N -0.822 120.424 121.223 0.038 0.000 2.046 382 L HA -0.174 4.166 4.340 0.000 0.000 0.208 382 L C 2.380 179.225 176.870 -0.041 0.000 1.077 382 L CA 1.480 56.336 54.840 0.028 0.000 0.747 382 L CB -0.476 41.607 42.059 0.041 0.000 0.896 382 L HN 0.291 nan 8.230 nan 0.000 0.432 383 L N -0.984 120.186 121.223 -0.089 0.000 2.093 383 L HA -0.157 4.184 4.340 0.000 0.000 0.208 383 L C 2.549 179.250 176.870 -0.281 0.000 1.085 383 L CA 1.229 55.947 54.840 -0.203 0.000 0.755 383 L CB -0.583 41.365 42.059 -0.186 0.000 0.904 383 L HN 0.262 nan 8.230 nan 0.000 0.435 384 T N -0.336 114.038 114.554 -0.300 0.000 2.857 384 T HA -0.078 4.272 4.350 0.000 0.000 0.266 384 T C 2.004 176.332 174.700 -0.619 0.000 1.048 384 T CA 1.061 62.846 62.100 -0.525 0.000 1.139 384 T CB -0.143 68.196 68.868 -0.881 0.000 0.874 384 T HN 0.410 nan 8.240 nan 0.000 0.455 385 A N 1.507 124.072 122.820 -0.425 0.000 1.978 385 A HA 0.130 4.451 4.320 0.000 0.000 0.220 385 A C 2.499 180.052 177.584 -0.051 0.000 1.170 385 A CA 1.678 53.654 52.037 -0.101 0.000 0.636 385 A CB -0.865 18.203 19.000 0.112 0.000 0.810 385 A HN 0.506 nan 8.150 nan 0.000 0.448 386 A N -1.846 120.927 122.820 -0.078 0.000 2.168 386 A HA 0.385 4.706 4.320 0.000 0.000 0.215 386 A C 1.747 179.365 177.584 0.057 0.000 1.152 386 A CA 1.301 53.344 52.037 0.011 0.000 0.716 386 A CB -0.864 18.144 19.000 0.013 0.000 0.794 386 A HN 1.950 nan 8.150 nan 0.000 0.465 387 G N -1.924 106.844 108.800 -0.053 0.000 2.140 387 G HA2 -0.200 3.761 3.960 0.000 0.000 0.211 387 G HA3 -0.200 3.761 3.960 0.000 0.000 0.211 387 G C 0.148 175.057 174.900 0.014 0.000 1.013 387 G CA 0.025 45.129 45.100 0.005 0.000 0.705 387 G HN 1.072 nan 8.290 nan 0.000 0.508 388 C N 0.426 119.617 119.300 -0.183 0.000 2.415 388 C HA 0.592 5.052 4.460 0.000 0.000 0.369 388 C C 1.577 176.510 174.990 -0.096 0.000 1.279 388 C CA 0.019 58.881 59.018 -0.261 0.000 1.886 388 C CB -0.552 26.815 27.740 -0.622 0.000 2.468 388 C HN 0.496 nan 8.230 nan 0.000 0.553 389 N N 2.846 121.451 118.700 -0.158 0.000 2.336 389 N HA 0.269 5.009 4.740 0.000 0.000 0.189 389 N C -0.807 174.402 175.510 -0.500 0.000 1.113 389 N CA 0.237 53.158 53.050 -0.214 0.000 0.858 389 N CB 0.158 38.625 38.487 -0.033 0.000 0.970 389 N HN 0.722 nan 8.380 nan 0.000 0.471 390 F N -1.099 118.473 119.950 -0.630 0.000 2.635 390 F HA 0.631 5.158 4.527 0.000 0.000 0.314 390 F C -1.312 174.340 175.800 -0.246 0.000 1.119 390 F CA -1.530 56.083 58.000 -0.645 0.000 1.000 390 F CB 0.755 39.489 39.000 -0.444 0.000 1.278 390 F HN -0.325 nan 8.300 nan 0.000 0.446 394 I N 2.932 123.619 120.570 0.195 0.000 2.448 394 I HA 0.326 4.496 4.170 0.000 0.000 0.281 394 I C -2.365 173.439 176.117 -0.521 0.000 1.027 394 I CA -2.188 59.041 61.300 -0.118 0.000 1.111 394 I CB 2.840 40.757 38.000 -0.138 0.000 1.236 394 I HN 0.187 nan 8.210 nan 0.000 0.452 395 P HA 0.261 nan 4.420 nan 0.000 0.284 395 P C -1.155 175.728 177.300 -0.696 0.000 1.253 395 P CA -0.016 62.489 63.100 -0.991 0.000 0.800 395 P CB 1.014 32.327 31.700 -0.646 0.000 0.961 396 H N 0.295 119.172 119.070 -0.321 0.000 2.572 396 H HA 0.653 5.209 4.556 0.000 0.000 0.359 396 H C 0.542 175.799 175.328 -0.119 0.000 1.134 396 H CA -0.365 55.589 56.048 -0.156 0.000 1.187 396 H CB 2.208 31.911 29.762 -0.099 0.000 1.597 396 H HN 0.611 nan 8.280 nan 0.000 0.524 397 G N 0.591 109.430 108.800 0.065 0.000 3.222 397 G HA2 0.390 4.350 3.960 0.000 0.000 0.263 397 G HA3 0.390 4.350 3.960 0.000 0.000 0.263 397 G C -0.356 174.552 174.900 0.012 0.000 1.312 397 G CA 0.005 45.115 45.100 0.016 0.000 0.934 397 G HN 0.643 nan 8.290 nan 0.000 0.577 398 D N -0.485 119.914 120.400 -0.002 0.000 4.472 398 D HA -0.308 4.332 4.640 0.000 0.000 0.293 398 D C 0.566 176.861 176.300 -0.009 0.000 0.500 398 D CA 1.743 55.740 54.000 -0.005 0.000 1.076 398 D CB -1.111 39.687 40.800 -0.004 0.000 0.581 398 D HN 0.470 nan 8.370 nan 0.000 0.326 399 D N 1.846 122.240 120.400 -0.009 0.000 2.489 399 D HA 0.428 5.068 4.640 0.000 0.000 0.237 399 D C 0.773 177.061 176.300 -0.020 0.000 1.212 399 D CA 0.627 54.619 54.000 -0.013 0.000 1.058 399 D CB -0.240 40.555 40.800 -0.009 0.000 1.098 399 D HN 0.640 nan 8.370 nan 0.000 0.509 403 N N -0.212 118.476 118.700 -0.020 0.000 2.166 403 N HA -0.179 4.561 4.740 0.000 0.000 0.186 403 N C 1.614 177.105 175.510 -0.032 0.000 1.019 403 N CA 2.018 55.034 53.050 -0.056 0.000 0.856 403 N CB -0.434 38.016 38.487 -0.063 0.000 0.993 403 N HN 0.617 nan 8.380 nan 0.000 0.426 404 Y N 1.596 121.835 120.300 -0.102 0.000 2.293 404 Y HA -0.106 4.444 4.550 0.000 0.000 0.291 404 Y C 2.108 177.960 175.900 -0.080 0.000 1.137 404 Y CA 1.475 59.524 58.100 -0.086 0.000 1.202 404 Y CB -0.058 38.341 38.460 -0.102 0.000 0.990 404 Y HN 0.094 nan 8.280 nan 0.000 0.537 405 Q N -0.598 119.104 119.800 -0.162 0.000 2.123 405 Q HA -0.004 4.337 4.340 0.000 0.000 0.196 405 Q C 0.492 176.356 176.000 -0.228 0.000 0.958 405 Q CA 1.219 56.889 55.803 -0.222 0.000 0.841 405 Q CB -0.027 28.677 28.738 -0.057 0.000 0.915 405 Q HN 0.196 nan 8.270 nan 0.000 0.455 406 T N 1.025 115.489 114.554 -0.151 0.000 3.121 406 T HA -0.003 4.348 4.350 0.000 0.000 0.256 406 T C 0.747 175.332 174.700 -0.192 0.000 0.942 406 T CA 0.327 62.356 62.100 -0.117 0.000 1.158 406 T CB 0.348 69.199 68.868 -0.028 0.000 0.963 406 T HN 0.184 nan 8.240 nan 0.000 0.660 407 T N 1.878 116.235 114.554 -0.329 0.000 3.040 407 T HA 0.315 4.666 4.350 0.000 0.000 0.252 407 T C 1.934 176.362 174.700 -0.454 0.000 1.064 407 T CA 1.072 62.821 62.100 -0.585 0.000 1.110 407 T CB -0.393 67.829 68.868 -1.077 0.000 0.921 407 T HN 0.838 nan 8.240 nan 0.000 0.480 408 G N 0.234 108.882 108.800 -0.253 0.000 2.162 408 G HA2 -0.298 3.662 3.960 0.000 0.000 0.260 408 G HA3 -0.298 3.662 3.960 0.000 0.000 0.260 408 G C 0.654 175.544 174.900 -0.017 0.000 0.976 408 G CA 0.718 45.763 45.100 -0.091 0.000 0.655 408 G HN 0.538 nan 8.290 nan 0.000 0.533 409 Y N -0.261 119.936 120.300 -0.172 0.000 2.200 409 Y HA -0.023 4.528 4.550 0.001 0.000 0.290 409 Y C 2.504 178.174 175.900 -0.383 0.000 1.137 409 Y CA 1.240 59.179 58.100 -0.268 0.000 1.163 409 Y CB -0.853 37.338 38.460 -0.448 0.000 0.988 409 Y HN 0.595 nan 8.280 nan 0.000 0.518 410 H N 0.407 119.229 119.070 -0.413 0.000 2.395 410 H HA -0.097 4.459 4.556 0.001 0.000 0.299 410 H C 1.274 176.568 175.328 -0.058 0.000 1.070 410 H CA 1.645 57.528 56.048 -0.275 0.000 1.356 410 H CB 0.410 30.045 29.762 -0.212 0.000 1.401 410 H HN 0.283 nan 8.280 nan 0.000 0.524 411 E N -0.409 119.774 120.200 -0.028 0.000 2.150 411 E HA -0.074 4.277 4.350 0.000 0.000 0.193 411 E C 2.245 178.806 176.600 -0.064 0.000 0.985 411 E CA 1.322 57.696 56.400 -0.043 0.000 0.814 411 E CB -0.162 29.531 29.700 -0.013 0.000 0.752 411 E HN 0.338 nan 8.360 nan 0.000 0.466 412 T N 0.126 114.672 114.554 -0.014 0.000 2.812 412 T HA -0.069 4.281 4.350 0.000 0.000 0.264 412 T C 1.900 176.600 174.700 -0.000 0.000 1.042 412 T CA 1.129 63.245 62.100 0.028 0.000 1.140 412 T CB -0.258 68.705 68.868 0.158 0.000 0.870 412 T HN 0.277 nan 8.240 nan 0.000 0.445 413 A N 1.172 123.995 122.820 0.004 0.000 1.933 413 A HA -0.124 4.196 4.320 0.000 0.000 0.218 413 A C 2.518 180.060 177.584 -0.069 0.000 1.175 413 A CA 2.057 54.104 52.037 0.017 0.000 0.628 413 A CB -1.152 17.898 19.000 0.084 0.000 0.814 413 A HN 0.460 nan 8.150 nan 0.000 0.444 414 T N -0.084 114.368 114.554 -0.170 0.000 2.777 414 T HA -0.093 4.257 4.350 0.000 0.000 0.266 414 T C 1.828 176.476 174.700 -0.087 0.000 1.040 414 T CA 1.396 63.407 62.100 -0.148 0.000 1.141 414 T CB -0.319 68.444 68.868 -0.175 0.000 0.868 414 T HN 0.323 nan 8.240 nan 0.000 0.444 415 L N 1.256 122.419 121.223 -0.099 0.000 2.046 415 L HA 0.004 4.344 4.340 0.000 0.000 0.208 415 L C 2.453 179.272 176.870 -0.084 0.000 1.077 415 L CA 1.688 56.468 54.840 -0.100 0.000 0.747 415 L CB -0.416 41.507 42.059 -0.227 0.000 0.896 415 L HN 0.055 nan 8.230 nan 0.000 0.432 416 R N -0.498 119.922 120.500 -0.134 0.000 2.070 416 R HA -0.207 4.133 4.340 0.000 0.000 0.233 416 R C 2.293 178.616 176.300 0.038 0.000 1.137 416 R CA 1.764 57.836 56.100 -0.046 0.000 0.945 416 R CB -0.442 29.882 30.300 0.040 0.000 0.845 416 R HN 0.515 nan 8.270 nan 0.000 0.430 417 E N 0.682 120.890 120.200 0.013 0.000 2.118 417 E HA -0.217 4.133 4.350 0.000 0.000 0.195 417 E C 1.905 178.493 176.600 -0.020 0.000 0.992 417 E CA 0.875 57.280 56.400 0.008 0.000 0.804 417 E CB 0.003 29.698 29.700 -0.008 0.000 0.741 417 E HN 0.092 nan 8.360 nan 0.000 0.458 418 L N -0.355 120.837 121.223 -0.051 0.000 2.131 418 L HA -0.100 4.240 4.340 0.000 0.000 0.210 418 L C 1.291 177.971 176.870 -0.318 0.000 1.092 418 L CA 1.689 56.417 54.840 -0.187 0.000 0.759 418 L CB -0.170 41.758 42.059 -0.218 0.000 0.903 418 L HN 0.127 nan 8.230 nan 0.000 0.435 419 F N -0.248 119.663 119.950 -0.066 0.000 2.678 419 F HA 0.425 4.952 4.527 0.000 0.000 0.305 419 F C 1.619 177.410 175.800 -0.014 0.000 1.090 419 F CA 0.240 58.215 58.000 -0.042 0.000 1.272 419 F CB -0.099 38.865 39.000 -0.061 0.000 1.060 419 F HN 0.109 nan 8.300 nan 0.000 0.576 420 G N 1.856 110.725 108.800 0.115 0.000 2.272 420 G HA2 -0.282 3.678 3.960 0.000 0.000 0.280 420 G HA3 -0.282 3.678 3.960 0.000 0.000 0.280 420 G C -0.274 174.695 174.900 0.114 0.000 1.067 420 G CA -0.121 45.032 45.100 0.089 0.000 0.902 420 G HN 0.299 nan 8.290 nan 0.000 0.500 421 L N -1.119 120.183 121.223 0.130 0.000 2.331 421 L HA 0.715 5.056 4.340 0.000 0.000 0.275 421 L C 0.595 177.555 176.870 0.150 0.000 1.022 421 L CA -1.024 53.903 54.840 0.146 0.000 0.812 421 L CB 1.739 43.901 42.059 0.172 0.000 1.257 421 L HN 0.097 nan 8.230 nan 0.000 0.435 422 K N 1.632 122.127 120.400 0.159 0.000 2.306 422 K HA 0.579 4.899 4.320 0.000 0.000 0.236 422 K C -2.532 174.185 176.600 0.194 0.000 1.013 422 K CA -1.773 54.616 56.287 0.170 0.000 0.857 422 K CB 1.482 34.071 32.500 0.148 0.000 1.214 422 K HN 0.208 nan 8.250 nan 0.000 0.449 423 P HA 0.083 nan 4.420 nan 0.000 0.275 423 P C -0.274 177.131 177.300 0.175 0.000 1.270 423 P CA -0.359 62.862 63.100 0.202 0.000 0.791 423 P CB 0.309 32.223 31.700 0.357 0.000 1.089 424 I N 0.335 120.972 120.570 0.112 0.000 2.826 424 I HA -0.200 3.970 4.170 0.000 0.000 0.295 424 I C 2.122 178.352 176.117 0.189 0.000 1.213 424 I CA 0.543 61.912 61.300 0.114 0.000 1.436 424 I CB 0.185 38.221 38.000 0.060 0.000 1.348 424 I HN 0.303 nan 8.210 nan 0.000 0.570 425 K N 4.901 125.392 120.400 0.151 0.000 2.066 425 K HA -0.298 4.022 4.320 0.000 0.000 0.221 425 K C 1.639 178.343 176.600 0.173 0.000 1.056 425 K CA 2.650 59.025 56.287 0.147 0.000 0.950 425 K CB -0.369 32.199 32.500 0.113 0.000 0.726 425 K HN 0.777 nan 8.250 nan 0.000 0.456 426 E N -0.943 119.361 120.200 0.173 0.000 2.077 426 E HA -0.037 4.313 4.350 0.000 0.000 0.193 426 E C 1.766 178.506 176.600 0.233 0.000 0.989 426 E CA 1.721 58.224 56.400 0.172 0.000 0.800 426 E CB -0.395 29.390 29.700 0.141 0.000 0.746 426 E HN 0.594 nan 8.360 nan 0.000 0.452 427 F N 1.176 121.193 119.950 0.112 0.000 2.186 427 F HA -0.141 4.386 4.527 0.000 0.000 0.299 427 F C 1.860 177.813 175.800 0.256 0.000 1.090 427 F CA 1.512 59.604 58.000 0.153 0.000 1.307 427 F CB -0.017 39.027 39.000 0.074 0.000 1.019 427 F HN -0.034 nan 8.300 nan 0.000 0.489 428 D N -0.214 120.410 120.400 0.373 0.000 2.117 428 D HA -0.221 4.419 4.640 0.000 0.000 0.197 428 D C 2.077 178.473 176.300 0.160 0.000 0.987 428 D CA 1.677 55.835 54.000 0.263 0.000 0.829 428 D CB -0.146 40.782 40.800 0.214 0.000 0.961 428 D HN 0.438 nan 8.370 nan 0.000 0.460 429 Q N -0.895 118.994 119.800 0.149 0.000 2.084 429 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 429 Q C 0.637 176.691 176.000 0.089 0.000 0.978 429 Q CA 0.774 56.637 55.803 0.100 0.000 0.844 429 Q CB -0.173 28.626 28.738 0.102 0.000 0.898 429 Q HN 0.443 nan 8.270 nan 0.000 0.426 436 F N 2.500 122.314 119.950 -0.227 0.000 2.743 436 F HA 0.381 4.909 4.527 0.000 0.000 0.297 436 F C 1.447 177.188 175.800 -0.097 0.000 1.131 436 F CA 0.101 58.000 58.000 -0.169 0.000 1.426 436 F CB 0.508 39.408 39.000 -0.166 0.000 1.116 436 F HN 0.233 nan 8.300 nan 0.000 0.583 437 S N -1.396 114.342 115.700 0.064 0.000 2.565 437 S HA 0.559 5.030 4.470 0.000 0.000 0.269 437 S C -1.102 173.507 174.600 0.016 0.000 1.153 437 S CA -0.961 57.274 58.200 0.058 0.000 0.835 437 S CB 2.551 65.813 63.200 0.104 0.000 1.122 437 S HN 0.081 nan 8.310 nan 0.000 0.462 438 E N 0.548 120.763 120.200 0.025 0.000 2.241 438 E HA 0.393 4.744 4.350 0.000 0.000 0.263 438 E C -1.055 175.563 176.600 0.030 0.000 0.882 438 E CA -0.667 55.741 56.400 0.014 0.000 0.769 438 E CB 1.307 31.009 29.700 0.002 0.000 1.185 438 E HN 0.846 nan 8.360 nan 0.000 0.415 439 N N 2.262 120.982 118.700 0.033 0.000 2.702 439 N HA -0.323 4.418 4.740 0.000 0.000 0.255 439 N C 0.724 176.268 175.510 0.056 0.000 0.983 439 N CA 0.686 53.761 53.050 0.042 0.000 0.768 439 N CB -0.654 37.851 38.487 0.031 0.000 0.918 439 N HN 0.973 nan 8.380 nan 0.000 0.540 440 G N -1.201 107.643 108.800 0.074 0.000 2.299 440 G HA2 -0.363 3.597 3.960 0.000 0.000 0.237 440 G HA3 -0.363 3.597 3.960 0.000 0.000 0.237 440 G C 0.061 175.013 174.900 0.087 0.000 1.027 440 G CA 0.543 45.698 45.100 0.092 0.000 0.619 440 G HN 0.439 nan 8.290 nan 0.000 0.513 441 K N 0.945 121.385 120.400 0.065 0.000 2.143 441 K HA 0.637 4.957 4.320 0.000 0.000 0.272 441 K C 0.775 177.412 176.600 0.062 0.000 1.001 441 K CA -0.670 55.652 56.287 0.058 0.000 0.915 441 K CB 1.489 34.014 32.500 0.040 0.000 1.047 441 K HN 0.244 nan 8.250 nan 0.000 0.458 442 L N 1.744 123.006 121.223 0.066 0.000 2.476 442 L HA 0.110 4.450 4.340 0.000 0.000 0.264 442 L C 1.143 178.038 176.870 0.042 0.000 1.224 442 L CA 0.044 54.921 54.840 0.062 0.000 0.821 442 L CB 0.442 42.537 42.059 0.059 0.000 1.101 442 L HN 0.833 nan 8.230 nan 0.000 0.488 443 T N -2.846 111.728 114.554 0.034 0.000 2.870 443 T HA 0.423 4.773 4.350 0.000 0.000 0.277 443 T C 1.173 175.879 174.700 0.009 0.000 1.000 443 T CA -0.119 61.992 62.100 0.019 0.000 0.982 443 T CB 1.183 70.055 68.868 0.008 0.000 1.249 443 T HN 0.668 nan 8.240 nan 0.000 0.589 444 S N -0.040 115.662 115.700 0.003 0.000 2.402 444 S HA -0.171 4.299 4.470 0.000 0.000 0.233 444 S C 2.090 176.686 174.600 -0.007 0.000 1.030 444 S CA 1.402 59.601 58.200 -0.001 0.000 1.003 444 S CB -0.820 62.377 63.200 -0.005 0.000 0.813 444 S HN 0.711 nan 8.310 nan 0.000 0.477 445 R N 0.929 121.436 120.500 0.012 0.000 2.237 445 R HA 0.138 4.479 4.340 0.000 0.000 0.219 445 R C 1.073 177.358 176.300 -0.026 0.000 1.080 445 R CA 0.444 56.574 56.100 0.050 0.000 0.995 445 R CB -0.488 29.910 30.300 0.164 0.000 0.875 445 R HN 0.444 nan 8.270 nan 0.000 0.462 446 A N 1.067 123.807 122.820 -0.132 0.000 2.513 446 A HA 0.326 4.646 4.320 0.000 0.000 0.274 446 A C 1.127 178.374 177.584 -0.561 0.000 1.115 446 A CA 0.929 52.693 52.037 -0.455 0.000 0.792 446 A CB -0.481 18.259 19.000 -0.432 0.000 1.053 446 A HN 0.515 nan 8.150 nan 0.000 0.515 447 G N 1.930 110.403 108.800 -0.545 0.000 2.211 447 G HA2 -0.171 3.789 3.960 0.000 0.000 0.201 447 G HA3 -0.171 3.789 3.960 0.000 0.000 0.201 447 G C -0.081 174.802 174.900 -0.028 0.000 0.997 447 G CA 0.230 45.226 45.100 -0.174 0.000 0.652 447 G HN 0.957 nan 8.290 nan 0.000 0.500 448 D N 0.906 121.277 120.400 -0.050 0.000 2.473 448 D HA 0.680 5.321 4.640 0.000 0.000 0.226 448 D C 1.078 177.418 176.300 0.068 0.000 1.089 448 D CA 0.317 54.330 54.000 0.021 0.000 0.883 448 D CB 0.581 41.392 40.800 0.018 0.000 1.029 448 D HN 0.460 nan 8.370 nan 0.000 0.517 449 A N 2.810 125.698 122.820 0.113 0.000 2.291 449 A HA 0.060 4.380 4.320 0.000 0.000 0.220 449 A C 1.995 179.699 177.584 0.201 0.000 1.262 449 A CA 0.582 52.764 52.037 0.241 0.000 0.867 449 A CB -0.543 18.601 19.000 0.241 0.000 0.888 449 A HN 0.548 nan 8.150 nan 0.000 0.487 450 S N 0.630 116.386 115.700 0.093 0.000 2.359 450 S HA -0.256 4.214 4.470 0.000 0.000 0.223 450 S C 1.868 176.475 174.600 0.010 0.000 1.039 450 S CA 1.364 59.597 58.200 0.056 0.000 1.042 450 S CB -0.844 62.370 63.200 0.024 0.000 0.915 450 S HN 0.604 nan 8.310 nan 0.000 0.439 451 I N 0.270 120.774 120.570 -0.109 0.000 2.300 451 I HA -0.235 3.936 4.170 0.000 0.000 0.252 451 I C 1.808 177.753 176.117 -0.286 0.000 1.119 451 I CA 1.671 62.818 61.300 -0.254 0.000 1.384 451 I CB -0.169 37.552 38.000 -0.464 0.000 1.062 451 I HN 0.217 nan 8.210 nan 0.000 0.426 452 F N -0.093 119.783 119.950 -0.124 0.000 2.187 452 F HA -0.034 4.494 4.527 0.000 0.000 0.295 452 F C 1.456 177.348 175.800 0.155 0.000 1.091 452 F CA 0.489 58.371 58.000 -0.197 0.000 1.308 452 F CB -1.095 37.737 39.000 -0.280 0.000 1.030 452 F HN -0.176 nan 8.300 nan 0.000 0.487 453 L N 0.000 121.386 121.223 0.272 0.000 2.949 453 L HA 0.000 4.340 4.340 0.000 0.000 0.249 453 L CA 0.000 54.967 54.840 0.212 0.000 0.813 453 L CB 0.000 42.154 42.059 0.159 0.000 0.961 453 L HN 0.000 nan 8.230 nan 0.000 0.502