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_F DATA FIRST_RESID 2 DATA SEQUENCE ILKTNXXGHT 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 NVXYFETGQX XXXXXXXXFG DATA SEQUENCE VDQVTXEARC YGFAKKFDPF LVNTVVGFIG PEYLYDSKQV IRAGLEDHFX DATA SEQUENCE GKLTGISXGC DVCYTNHXKA DQNDVENLSV LLTAAGCNFI XGIPHGDDVX DATA SEQUENCE LNYQTTGYHE TATLRELFGL KPIKEFDQWX EKXGFSENGK LTSRAGDASI DATA SEQUENCE FLK 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 0.080 0.000 1.063 2 I CA 0.000 61.336 61.300 0.059 0.000 1.566 2 I CB 0.000 38.034 38.000 0.056 0.000 1.214 3 L N 3.422 124.712 121.223 0.111 0.000 3.110 3 L HA 0.325 4.665 4.340 -0.000 0.000 0.266 3 L C 0.041 177.075 176.870 0.274 0.000 1.257 3 L CA -0.140 54.807 54.840 0.178 0.000 1.038 3 L CB 0.219 42.389 42.059 0.185 0.000 1.395 3 L HN 0.400 nan 8.230 nan 0.000 0.566 4 K N -0.705 119.818 120.400 0.204 0.000 2.352 4 K HA 0.863 5.183 4.320 -0.000 0.000 0.240 4 K C -0.399 176.325 176.600 0.207 0.000 1.017 4 K CA -0.632 55.779 56.287 0.207 0.000 0.851 4 K CB 3.024 35.597 32.500 0.123 0.000 1.261 4 K HN 0.076 nan 8.250 nan 0.000 0.451 5 T N -1.285 113.405 114.554 0.227 0.000 2.774 5 T HA 0.410 4.760 4.350 -0.000 0.000 0.325 5 T C -1.000 173.853 174.700 0.256 0.000 1.753 5 T CA 0.117 62.340 62.100 0.204 0.000 1.024 5 T CB 0.556 69.535 68.868 0.186 0.000 1.628 5 T HN 0.949 nan 8.240 nan 0.000 0.497 10 H N -0.206 118.885 119.070 0.035 0.000 3.153 10 H HA 0.565 5.121 4.556 -0.000 0.000 0.323 10 H C -0.542 174.726 175.328 -0.099 0.000 1.096 10 H CA 0.355 56.347 56.048 -0.094 0.000 1.385 10 H CB 1.442 31.088 29.762 -0.193 0.000 2.027 10 H HN 0.449 nan 8.280 nan 0.000 0.499 11 T N 4.759 119.215 114.554 -0.162 0.000 2.727 11 T HA 0.433 4.783 4.350 -0.000 0.000 0.295 11 T C -0.430 174.268 174.700 -0.003 0.000 0.915 11 T CA -0.093 61.996 62.100 -0.018 0.000 1.066 11 T CB -0.474 68.348 68.868 -0.078 0.000 0.891 11 T HN 0.290 nan 8.240 nan 0.000 0.516 12 Y N 1.628 122.026 120.300 0.163 0.000 2.334 12 Y HA 0.545 5.095 4.550 -0.000 0.000 0.328 12 Y C 0.636 176.496 175.900 -0.067 0.000 1.130 12 Y CA -0.483 57.637 58.100 0.033 0.000 1.163 12 Y CB 1.723 40.204 38.460 0.034 0.000 1.207 12 Y HN 0.753 nan 8.280 nan 0.000 0.471 13 Q N 2.131 121.845 119.800 -0.145 0.000 2.389 13 Q HA 0.578 4.918 4.340 -0.000 0.000 0.277 13 Q C -2.081 173.652 176.000 -0.445 0.000 1.082 13 Q CA -0.655 55.074 55.803 -0.124 0.000 0.810 13 Q CB 1.609 30.329 28.738 -0.031 0.000 1.374 13 Q HN 0.612 nan 8.270 nan 0.000 0.422 14 F N 1.147 121.145 119.950 0.079 0.000 2.538 14 F HA 0.442 4.968 4.527 -0.000 0.000 0.325 14 F C 0.925 176.752 175.800 0.045 0.000 1.066 14 F CA -0.703 57.334 58.000 0.061 0.000 0.946 14 F CB 1.631 40.662 39.000 0.053 0.000 1.199 14 F HN 0.568 nan 8.300 nan 0.000 0.473 15 K N 0.340 120.852 120.400 0.186 0.000 2.167 15 K HA 0.078 4.398 4.320 -0.000 0.000 0.203 15 K C 0.123 176.788 176.600 0.107 0.000 1.052 15 K CA 1.040 57.393 56.287 0.109 0.000 0.956 15 K CB 0.076 32.624 32.500 0.081 0.000 0.735 15 K HN 0.694 nan 8.250 nan 0.000 0.451 16 S N -1.698 114.081 115.700 0.131 0.000 2.655 16 S HA 0.271 4.741 4.470 -0.000 0.000 0.266 16 S C 0.632 175.278 174.600 0.076 0.000 1.149 16 S CA -0.918 57.335 58.200 0.088 0.000 0.818 16 S CB 0.209 63.446 63.200 0.062 0.000 1.130 16 S HN -0.038 nan 8.310 nan 0.000 0.476 17 I N 1.189 121.786 120.570 0.044 0.000 2.252 17 I HA -0.151 4.019 4.170 -0.000 0.000 0.245 17 I C 2.565 178.689 176.117 0.012 0.000 1.102 17 I CA 1.708 63.019 61.300 0.018 0.000 1.385 17 I CB -0.804 37.205 38.000 0.015 0.000 1.064 17 I HN 0.793 nan 8.210 nan 0.000 0.414 18 T N -0.151 114.417 114.554 0.023 0.000 2.737 18 T HA -0.258 4.092 4.350 -0.000 0.000 0.269 18 T C 1.535 176.253 174.700 0.030 0.000 1.040 18 T CA 1.978 64.090 62.100 0.021 0.000 1.142 18 T CB -0.352 68.531 68.868 0.024 0.000 0.861 18 T HN 0.379 nan 8.240 nan 0.000 0.456 19 D N 0.517 120.951 120.400 0.058 0.000 2.103 19 D HA -0.052 4.588 4.640 -0.000 0.000 0.199 19 D C 2.128 178.465 176.300 0.061 0.000 0.978 19 D CA 0.573 54.635 54.000 0.102 0.000 0.829 19 D CB -0.294 40.616 40.800 0.183 0.000 0.981 19 D HN 0.177 nan 8.370 nan 0.000 0.464 20 V N 0.795 120.688 119.914 -0.035 0.000 2.295 20 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 20 V C 2.733 178.724 176.094 -0.172 0.000 1.049 20 V CA 1.261 63.395 62.300 -0.277 0.000 1.024 20 V CB -0.588 31.040 31.823 -0.326 0.000 0.648 20 V HN 0.308 nan 8.190 nan 0.000 0.447 21 L N 0.092 121.265 121.223 -0.084 0.000 2.021 21 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 21 L C 2.745 179.593 176.870 -0.037 0.000 1.074 21 L CA 1.911 56.720 54.840 -0.051 0.000 0.760 21 L CB -0.897 41.150 42.059 -0.021 0.000 0.889 21 L HN 0.404 nan 8.230 nan 0.000 0.433 22 A N 0.073 122.884 122.820 -0.015 0.000 1.858 22 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 22 A C 2.273 179.862 177.584 0.009 0.000 1.190 22 A CA 1.692 53.733 52.037 0.007 0.000 0.617 22 A CB -0.359 18.659 19.000 0.030 0.000 0.827 22 A HN 0.340 nan 8.150 nan 0.000 0.443 23 K N -0.258 120.150 120.400 0.014 0.000 2.365 23 K HA 0.137 4.457 4.320 -0.000 0.000 0.199 23 K C 1.934 178.520 176.600 -0.024 0.000 1.045 23 K CA 0.643 56.954 56.287 0.041 0.000 0.962 23 K CB -0.155 32.455 32.500 0.182 0.000 0.759 23 K HN 0.442 nan 8.250 nan 0.000 0.469 24 A N 1.456 124.227 122.820 -0.082 0.000 2.066 24 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 24 A C 0.751 178.308 177.584 -0.045 0.000 1.157 24 A CA 0.454 52.437 52.037 -0.090 0.000 0.670 24 A CB -0.209 18.724 19.000 -0.112 0.000 0.804 24 A HN 0.194 nan 8.150 nan 0.000 0.453 25 N N 1.365 120.050 118.700 -0.024 0.000 2.340 25 N HA 0.066 4.806 4.740 -0.000 0.000 0.236 25 N C 0.020 175.525 175.510 -0.008 0.000 1.296 25 N CA 0.231 53.276 53.050 -0.010 0.000 0.896 25 N CB 0.231 38.719 38.487 0.002 0.000 1.127 25 N HN 0.321 nan 8.380 nan 0.000 0.442 26 E N 0.631 120.828 120.200 -0.005 0.000 2.373 26 E HA 0.005 4.355 4.350 -0.000 0.000 0.263 26 E C -0.113 176.488 176.600 0.001 0.000 1.073 26 E CA -0.428 55.968 56.400 -0.005 0.000 0.894 26 E CB 0.475 30.172 29.700 -0.007 0.000 1.008 26 E HN 0.373 nan 8.360 nan 0.000 0.420 27 E N 1.833 122.034 120.200 0.001 0.000 2.694 27 E HA -0.096 4.254 4.350 -0.000 0.000 0.250 27 E C -1.027 175.578 176.600 0.008 0.000 0.963 27 E CA 0.888 57.292 56.400 0.006 0.000 0.949 27 E CB 0.144 29.846 29.700 0.004 0.000 0.911 27 E HN 0.197 nan 8.360 nan 0.000 0.500 28 K N 2.679 123.090 120.400 0.017 0.000 2.468 28 K HA 0.200 4.520 4.320 -0.000 0.000 0.252 28 K C 0.651 177.274 176.600 0.038 0.000 0.932 28 K CA -0.126 56.177 56.287 0.025 0.000 0.794 28 K CB 1.718 34.233 32.500 0.024 0.000 1.241 28 K HN 0.559 nan 8.250 nan 0.000 0.428 29 S N 0.716 116.449 115.700 0.056 0.000 2.387 29 S HA -0.106 4.364 4.470 -0.000 0.000 0.226 29 S C 1.897 176.528 174.600 0.052 0.000 1.026 29 S CA 1.155 59.394 58.200 0.066 0.000 0.972 29 S CB -0.393 62.870 63.200 0.105 0.000 0.814 29 S HN 0.809 nan 8.310 nan 0.000 0.477 30 G N 1.769 110.598 108.800 0.050 0.000 2.440 30 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.218 30 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.218 30 G C 1.106 176.023 174.900 0.029 0.000 1.154 30 G CA 1.144 46.267 45.100 0.037 0.000 0.767 30 G HN 0.509 nan 8.290 nan 0.000 0.552 31 D N -0.142 120.275 120.400 0.029 0.000 2.103 31 D HA -0.017 4.623 4.640 -0.000 0.000 0.199 31 D C 2.518 178.834 176.300 0.028 0.000 0.978 31 D CA 0.643 54.659 54.000 0.026 0.000 0.829 31 D CB -0.177 40.637 40.800 0.025 0.000 0.981 31 D HN 0.121 nan 8.370 nan 0.000 0.464 32 R N 0.578 121.097 120.500 0.031 0.000 2.080 32 R HA -0.075 4.265 4.340 -0.000 0.000 0.236 32 R C 2.158 178.476 176.300 0.029 0.000 1.137 32 R CA 1.027 57.146 56.100 0.031 0.000 0.943 32 R CB -0.981 29.339 30.300 0.034 0.000 0.846 32 R HN 0.078 nan 8.270 nan 0.000 0.431 33 L N -0.030 121.211 121.223 0.030 0.000 2.265 33 L HA 0.042 4.382 4.340 -0.000 0.000 0.215 33 L C 2.338 179.220 176.870 0.020 0.000 1.117 33 L CA 1.460 56.315 54.840 0.025 0.000 0.782 33 L CB -1.535 40.540 42.059 0.026 0.000 0.914 33 L HN 0.599 nan 8.230 nan 0.000 0.441 34 A N -1.820 121.012 122.820 0.020 0.000 2.307 34 A HA 0.437 4.757 4.320 -0.000 0.000 0.218 34 A C 2.134 179.729 177.584 0.018 0.000 1.228 34 A CA 0.733 52.779 52.037 0.016 0.000 0.857 34 A CB -0.519 18.490 19.000 0.014 0.000 0.897 34 A HN 1.009 nan 8.150 nan 0.000 0.495 35 G N -0.944 107.869 108.800 0.022 0.000 2.220 35 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.269 35 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.269 35 G C 1.339 176.258 174.900 0.032 0.000 0.977 35 G CA 1.211 46.326 45.100 0.025 0.000 0.634 35 G HN 1.533 nan 8.290 nan 0.000 0.539 36 V N -1.705 118.228 119.914 0.032 0.000 2.871 36 V HA 0.608 4.727 4.120 -0.000 0.000 0.256 36 V C 1.929 178.052 176.094 0.049 0.000 1.082 36 V CA 1.266 63.590 62.300 0.040 0.000 1.105 36 V CB -0.815 31.027 31.823 0.032 0.000 0.713 36 V HN 1.722 nan 8.190 nan 0.000 0.473 37 A N 0.949 123.795 122.820 0.043 0.000 2.433 37 A HA 0.631 4.951 4.320 -0.000 0.000 0.250 37 A C 0.818 178.439 177.584 0.062 0.000 1.113 37 A CA 0.343 52.407 52.037 0.045 0.000 0.794 37 A CB -0.411 18.610 19.000 0.036 0.000 1.067 37 A HN 1.322 nan 8.150 nan 0.000 0.510 38 A N -1.061 121.797 122.820 0.063 0.000 2.304 38 A HA 0.487 4.807 4.320 -0.000 0.000 0.271 38 A C 0.606 178.226 177.584 0.061 0.000 1.091 38 A CA -0.061 52.025 52.037 0.083 0.000 0.812 38 A CB 0.085 19.135 19.000 0.082 0.000 1.056 38 A HN 0.826 nan 8.150 nan 0.000 0.489 39 E N -0.062 120.177 120.200 0.065 0.000 2.481 39 E HA 0.101 4.451 4.350 -0.000 0.000 0.195 39 E C 0.037 176.661 176.600 0.041 0.000 1.047 39 E CA 0.791 57.220 56.400 0.048 0.000 0.867 39 E CB -0.008 29.719 29.700 0.046 0.000 0.858 39 E HN 0.719 nan 8.360 nan 0.000 0.513 40 S N -2.015 113.709 115.700 0.040 0.000 2.643 40 S HA 0.478 4.948 4.470 -0.000 0.000 0.266 40 S C 0.414 175.020 174.600 0.010 0.000 1.130 40 S CA -0.474 57.742 58.200 0.026 0.000 0.817 40 S CB 0.873 64.092 63.200 0.032 0.000 1.107 40 S HN -0.046 nan 8.310 nan 0.000 0.471 41 A N 0.464 123.283 122.820 -0.001 0.000 1.968 41 A HA 0.286 4.606 4.320 -0.000 0.000 0.217 41 A C 2.197 179.752 177.584 -0.048 0.000 1.169 41 A CA 2.038 54.064 52.037 -0.018 0.000 0.638 41 A CB -1.799 17.194 19.000 -0.013 0.000 0.812 41 A HN 1.382 nan 8.150 nan 0.000 0.446 42 E N 0.068 120.239 120.200 -0.048 0.000 2.106 42 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 42 E C 1.870 178.278 176.600 -0.321 0.000 0.984 42 E CA 1.514 57.843 56.400 -0.117 0.000 0.806 42 E CB -0.694 29.008 29.700 0.003 0.000 0.750 42 E HN 0.834 nan 8.360 nan 0.000 0.458 43 E N -0.407 119.689 120.200 -0.173 0.000 2.072 43 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 43 E C 2.472 179.043 176.600 -0.047 0.000 0.985 43 E CA 0.881 57.193 56.400 -0.148 0.000 0.801 43 E CB -0.074 29.679 29.700 0.088 0.000 0.750 43 E HN 0.432 nan 8.360 nan 0.000 0.452 44 R N 0.208 120.689 120.500 -0.031 0.000 2.080 44 R HA -0.159 4.181 4.340 -0.000 0.000 0.236 44 R C 2.329 178.585 176.300 -0.074 0.000 1.137 44 R CA 1.673 57.756 56.100 -0.029 0.000 0.943 44 R CB -0.287 29.999 30.300 -0.023 0.000 0.846 44 R HN 0.114 nan 8.270 nan 0.000 0.431 45 V N 0.961 120.816 119.914 -0.099 0.000 2.392 45 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 45 V C 2.475 178.490 176.094 -0.132 0.000 1.059 45 V CA 1.919 64.156 62.300 -0.105 0.000 1.051 45 V CB -0.764 30.999 31.823 -0.101 0.000 0.658 45 V HN 0.532 nan 8.190 nan 0.000 0.455 46 A N -0.005 122.694 122.820 -0.203 0.000 1.902 46 A HA -0.101 4.218 4.320 -0.000 0.000 0.217 46 A C 2.445 179.979 177.584 -0.083 0.000 1.181 46 A CA 2.050 53.992 52.037 -0.158 0.000 0.623 46 A CB -0.776 17.976 19.000 -0.413 0.000 0.818 46 A HN 0.567 nan 8.150 nan 0.000 0.443 47 A N -0.091 122.619 122.820 -0.184 0.000 1.902 47 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 47 A C 2.104 179.486 177.584 -0.337 0.000 1.181 47 A CA 1.863 53.536 52.037 -0.606 0.000 0.623 47 A CB -0.458 18.250 19.000 -0.488 0.000 0.818 47 A HN 0.551 nan 8.150 nan 0.000 0.443 48 K N -0.471 119.818 120.400 -0.185 0.000 2.063 48 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 48 K C 1.856 178.398 176.600 -0.097 0.000 1.048 48 K CA 1.447 57.663 56.287 -0.119 0.000 0.928 48 K CB -0.398 32.053 32.500 -0.082 0.000 0.713 48 K HN 0.303 nan 8.250 nan 0.000 0.442 49 V N 0.960 120.821 119.914 -0.087 0.000 2.343 49 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 49 V C 2.248 178.315 176.094 -0.045 0.000 1.051 49 V CA 1.494 63.766 62.300 -0.048 0.000 1.036 49 V CB -0.295 31.514 31.823 -0.024 0.000 0.654 49 V HN 0.096 nan 8.190 nan 0.000 0.451 50 V N -0.513 119.352 119.914 -0.081 0.000 2.343 50 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 50 V C 2.595 178.641 176.094 -0.079 0.000 1.051 50 V CA 2.078 64.334 62.300 -0.073 0.000 1.036 50 V CB -0.469 31.273 31.823 -0.136 0.000 0.654 50 V HN 0.517 nan 8.190 nan 0.000 0.451 51 L N 0.772 121.923 121.223 -0.121 0.000 2.201 51 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 51 L C 2.747 179.598 176.870 -0.033 0.000 1.105 51 L CA 2.203 56.994 54.840 -0.080 0.000 0.775 51 L CB -0.748 41.253 42.059 -0.096 0.000 0.913 51 L HN 0.838 nan 8.230 nan 0.000 0.440 52 S N -0.916 114.766 115.700 -0.031 0.000 2.461 52 S HA 0.120 4.590 4.470 -0.000 0.000 0.228 52 S C 1.207 175.812 174.600 0.007 0.000 1.005 52 S CA 0.759 58.955 58.200 -0.007 0.000 0.942 52 S CB -0.529 62.664 63.200 -0.013 0.000 0.776 52 S HN 0.805 nan 8.310 nan 0.000 0.514 56 L N 0.970 122.241 121.223 0.081 0.000 2.156 56 L HA 0.179 4.519 4.340 -0.000 0.000 0.208 56 L C 2.892 179.865 176.870 0.173 0.000 1.095 56 L CA 1.668 56.570 54.840 0.102 0.000 0.770 56 L CB -1.024 41.082 42.059 0.078 0.000 0.914 56 L HN 0.996 nan 8.230 nan 0.000 0.439 57 G N 0.060 108.939 108.800 0.131 0.000 2.418 57 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 57 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 57 G C 1.116 176.082 174.900 0.110 0.000 1.158 57 G CA 0.755 45.959 45.100 0.174 0.000 0.771 57 G HN 0.288 nan 8.290 nan 0.000 0.545 58 D N 0.447 120.886 120.400 0.065 0.000 2.144 58 D HA -0.053 4.587 4.640 -0.000 0.000 0.199 58 D C 2.575 178.896 176.300 0.035 0.000 0.984 58 D CA 0.563 54.589 54.000 0.043 0.000 0.834 58 D CB -0.136 40.684 40.800 0.035 0.000 0.955 58 D HN 0.339 nan 8.370 nan 0.000 0.465 59 L N 0.045 121.292 121.223 0.040 0.000 2.209 59 L HA 0.045 4.385 4.340 -0.000 0.000 0.207 59 L C 2.514 179.385 176.870 0.001 0.000 1.094 59 L CA 0.242 55.096 54.840 0.022 0.000 0.790 59 L CB -0.217 41.858 42.059 0.027 0.000 0.932 59 L HN -0.089 nan 8.230 nan 0.000 0.447 60 R N 1.144 121.641 120.500 -0.004 0.000 2.081 60 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 60 R C 1.506 177.757 176.300 -0.081 0.000 1.131 60 R CA 1.504 57.540 56.100 -0.107 0.000 0.960 60 R CB -0.352 29.759 30.300 -0.315 0.000 0.856 60 R HN 0.385 nan 8.270 nan 0.000 0.436 61 N N 1.033 119.717 118.700 -0.027 0.000 2.515 61 N HA -0.031 4.709 4.740 -0.000 0.000 0.185 61 N C -0.235 175.269 175.510 -0.010 0.000 1.109 61 N CA 0.498 53.534 53.050 -0.023 0.000 0.903 61 N CB 0.050 38.538 38.487 0.001 0.000 0.969 61 N HN 0.338 nan 8.380 nan 0.000 0.450 62 N N 1.307 120.007 118.700 -0.001 0.000 2.696 62 N HA 0.171 4.911 4.740 -0.000 0.000 0.308 62 N C -2.716 172.801 175.510 0.012 0.000 1.915 62 N CA -0.867 52.188 53.050 0.009 0.000 0.906 62 N CB 1.433 39.928 38.487 0.014 0.000 1.284 62 N HN 0.085 nan 8.380 nan 0.000 0.488 63 P HA -0.042 nan 4.420 nan 0.000 0.265 63 P C 1.441 178.752 177.300 0.018 0.000 1.193 63 P CA -0.061 63.050 63.100 0.019 0.000 0.765 63 P CB 1.041 32.764 31.700 0.038 0.000 0.823 64 V N 1.306 121.226 119.914 0.010 0.000 3.383 64 V HA -0.015 4.105 4.120 -0.000 0.000 0.272 64 V C 0.475 176.571 176.094 0.004 0.000 1.181 64 V CA 0.831 63.135 62.300 0.007 0.000 1.171 64 V CB -0.742 31.082 31.823 0.001 0.000 0.800 64 V HN 0.229 nan 8.190 nan 0.000 0.515 65 V N 0.240 120.158 119.914 0.006 0.000 2.668 65 V HA 0.458 4.578 4.120 -0.000 0.000 0.304 65 V C -2.748 173.358 176.094 0.019 0.000 1.071 65 V CA -1.788 60.514 62.300 0.002 0.000 0.894 65 V CB 2.048 33.862 31.823 -0.016 0.000 1.008 65 V HN 0.133 nan 8.190 nan 0.000 0.425 66 P HA 0.064 nan 4.420 nan 0.000 0.266 66 P C 0.177 177.526 177.300 0.082 0.000 1.195 66 P CA 0.160 63.295 63.100 0.058 0.000 0.768 66 P CB 0.460 32.186 31.700 0.044 0.000 0.838 67 Y N 2.965 123.259 120.300 -0.011 0.000 2.256 67 Y HA -0.275 4.275 4.550 -0.000 0.000 0.288 67 Y C 1.732 177.629 175.900 -0.005 0.000 1.155 67 Y CA 1.875 59.970 58.100 -0.009 0.000 1.203 67 Y CB -0.110 38.342 38.460 -0.013 0.000 0.980 67 Y HN 0.366 nan 8.280 nan 0.000 0.530 68 E N -0.844 119.459 120.200 0.172 0.000 2.047 68 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 68 E C 2.227 178.833 176.600 0.010 0.000 0.987 68 E CA 1.978 58.436 56.400 0.097 0.000 0.799 68 E CB -0.601 29.152 29.700 0.089 0.000 0.752 68 E HN 0.355 nan 8.360 nan 0.000 0.449 69 T N 0.233 114.789 114.554 0.004 0.000 2.698 69 T HA -0.092 4.258 4.350 -0.000 0.000 0.260 69 T C 0.484 175.155 174.700 -0.048 0.000 1.044 69 T CA 1.391 63.480 62.100 -0.018 0.000 1.149 69 T CB -0.266 68.597 68.868 -0.009 0.000 0.864 69 T HN 0.064 nan 8.240 nan 0.000 0.419 70 D N 0.297 120.660 120.400 -0.062 0.000 2.303 70 D HA 0.219 4.859 4.640 -0.000 0.000 0.236 70 D C 0.875 177.106 176.300 -0.115 0.000 1.068 70 D CA -0.293 53.660 54.000 -0.078 0.000 0.830 70 D CB 1.325 42.090 40.800 -0.059 0.000 1.109 70 D HN 0.169 nan 8.370 nan 0.000 0.496 71 E N 2.514 122.659 120.200 -0.092 0.000 2.110 71 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 71 E C 1.499 178.091 176.600 -0.013 0.000 0.988 71 E CA 0.901 57.260 56.400 -0.068 0.000 0.804 71 E CB 0.259 29.958 29.700 -0.002 0.000 0.745 71 E HN 0.405 nan 8.360 nan 0.000 0.458 72 V N 0.862 120.778 119.914 0.002 0.000 2.287 72 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 72 V C 2.390 178.501 176.094 0.028 0.000 1.053 72 V CA 2.290 64.631 62.300 0.068 0.000 1.027 72 V CB -0.791 31.005 31.823 -0.045 0.000 0.646 72 V HN 0.404 nan 8.190 nan 0.000 0.447 73 T N -0.436 114.101 114.554 -0.028 0.000 2.759 73 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 73 T C 2.012 176.687 174.700 -0.041 0.000 1.042 73 T CA 1.441 63.533 62.100 -0.014 0.000 1.140 73 T CB -0.220 68.649 68.868 0.002 0.000 0.864 73 T HN 0.460 nan 8.240 nan 0.000 0.455 74 R N 0.385 120.749 120.500 -0.227 0.000 2.062 74 R HA 0.129 4.469 4.340 -0.000 0.000 0.229 74 R C 2.496 178.738 176.300 -0.097 0.000 1.128 74 R CA 1.055 56.906 56.100 -0.415 0.000 0.960 74 R CB -0.500 29.362 30.300 -0.729 0.000 0.855 74 R HN 0.365 nan 8.270 nan 0.000 0.432 75 I N 0.931 121.465 120.570 -0.060 0.000 2.248 75 I HA -0.314 3.856 4.170 -0.000 0.000 0.248 75 I C 2.292 178.385 176.117 -0.040 0.000 1.107 75 I CA 1.455 62.729 61.300 -0.043 0.000 1.373 75 I CB -0.259 37.745 38.000 0.006 0.000 1.055 75 I HN 0.160 nan 8.210 nan 0.000 0.418 76 I N -0.013 120.558 120.570 0.002 0.000 2.163 76 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 76 I C 2.629 178.747 176.117 0.003 0.000 1.081 76 I CA 1.246 62.547 61.300 0.001 0.000 1.353 76 I CB -0.412 37.599 38.000 0.019 0.000 1.054 76 I HN 0.263 nan 8.210 nan 0.000 0.407 77 Q N 0.300 120.133 119.800 0.054 0.000 2.167 77 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 77 Q C 1.501 177.540 176.000 0.066 0.000 0.970 77 Q CA 1.244 57.093 55.803 0.076 0.000 0.855 77 Q CB -0.325 28.546 28.738 0.220 0.000 0.911 77 Q HN 0.515 nan 8.270 nan 0.000 0.438 78 D N 0.357 120.809 120.400 0.087 0.000 2.347 78 D HA -0.065 4.575 4.640 -0.000 0.000 0.215 78 D C 1.555 177.847 176.300 -0.013 0.000 0.976 78 D CA 0.549 54.580 54.000 0.052 0.000 0.884 78 D CB 0.103 40.933 40.800 0.049 0.000 0.915 78 D HN 0.309 nan 8.370 nan 0.000 0.526 79 Q N -0.022 119.756 119.800 -0.037 0.000 2.331 79 Q HA 0.040 4.380 4.340 -0.000 0.000 0.203 79 Q C 0.364 176.332 176.000 -0.053 0.000 0.944 79 Q CA 0.134 55.901 55.803 -0.060 0.000 0.892 79 Q CB 0.679 29.369 28.738 -0.080 0.000 0.983 79 Q HN 0.075 nan 8.270 nan 0.000 0.482 80 V N 2.839 122.720 119.914 -0.055 0.000 2.673 80 V HA -0.060 4.060 4.120 -0.000 0.000 0.303 80 V C 0.383 176.447 176.094 -0.050 0.000 1.046 80 V CA -0.152 62.106 62.300 -0.070 0.000 1.126 80 V CB 0.669 32.420 31.823 -0.121 0.000 0.934 80 V HN 0.285 nan 8.190 nan 0.000 0.487 81 N N 3.754 122.430 118.700 -0.040 0.000 2.420 81 N HA 0.086 4.826 4.740 -0.000 0.000 0.249 81 N C 0.510 176.016 175.510 -0.007 0.000 1.033 81 N CA -0.321 52.713 53.050 -0.027 0.000 0.944 81 N CB 1.292 39.762 38.487 -0.029 0.000 1.113 81 N HN 0.610 nan 8.380 nan 0.000 0.502 82 D N 3.035 123.433 120.400 -0.004 0.000 2.178 82 D HA -0.151 4.489 4.640 -0.000 0.000 0.202 82 D C 1.553 177.861 176.300 0.013 0.000 0.974 82 D CA 0.793 54.808 54.000 0.025 0.000 0.841 82 D CB 0.371 41.173 40.800 0.004 0.000 0.953 82 D HN 0.641 nan 8.370 nan 0.000 0.478 83 R N 0.703 121.193 120.500 -0.016 0.000 2.073 83 R HA -0.077 4.263 4.340 -0.000 0.000 0.234 83 R C 2.425 178.687 176.300 -0.064 0.000 1.134 83 R CA 0.884 56.962 56.100 -0.037 0.000 0.952 83 R CB -0.158 30.122 30.300 -0.033 0.000 0.850 83 R HN 0.119 nan 8.270 nan 0.000 0.433 84 I N -0.339 120.196 120.570 -0.059 0.000 2.233 84 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 84 I C 2.634 178.666 176.117 -0.142 0.000 1.093 84 I CA 1.296 62.535 61.300 -0.102 0.000 1.380 84 I CB -0.694 37.256 38.000 -0.083 0.000 1.067 84 I HN 0.398 nan 8.210 nan 0.000 0.413 85 H N 0.930 119.896 119.070 -0.172 0.000 2.353 85 H HA -0.272 4.284 4.556 -0.000 0.000 0.298 85 H C 1.781 176.989 175.328 -0.200 0.000 1.103 85 H CA 2.334 58.265 56.048 -0.196 0.000 1.293 85 H CB 0.009 29.688 29.762 -0.138 0.000 1.372 85 H HN 0.329 nan 8.280 nan 0.000 0.501 86 D N 0.044 120.283 120.400 -0.267 0.000 2.123 86 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 86 D C 2.479 178.596 176.300 -0.304 0.000 0.992 86 D CA 2.134 55.958 54.000 -0.293 0.000 0.833 86 D CB -0.167 40.551 40.800 -0.137 0.000 0.954 86 D HN 0.479 nan 8.370 nan 0.000 0.455 87 S N -0.110 115.428 115.700 -0.269 0.000 2.423 87 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 87 S C 2.117 176.480 174.600 -0.396 0.000 1.014 87 S CA 1.079 59.131 58.200 -0.246 0.000 0.965 87 S CB -0.774 62.309 63.200 -0.194 0.000 0.785 87 S HN 0.626 nan 8.310 nan 0.000 0.495 88 I N -0.758 119.418 120.570 -0.656 0.000 4.018 88 I HA 0.293 4.463 4.170 -0.000 0.000 0.337 88 I C 1.883 177.581 176.117 -0.699 0.000 1.327 88 I CA -0.183 60.416 61.300 -1.169 0.000 1.100 88 I CB -0.140 36.911 38.000 -1.582 0.000 1.025 88 I HN 0.173 nan 8.210 nan 0.000 0.396 89 K N 1.226 121.290 120.400 -0.561 0.000 2.211 89 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 89 K C 0.797 177.302 176.600 -0.157 0.000 1.047 89 K CA 1.659 57.669 56.287 -0.463 0.000 0.935 89 K CB -0.504 31.667 32.500 -0.548 0.000 0.728 89 K HN 0.376 nan 8.250 nan 0.000 0.452 90 N N -0.092 118.567 118.700 -0.068 0.000 2.336 90 N HA 0.001 4.741 4.740 -0.000 0.000 0.189 90 N C -0.589 175.039 175.510 0.196 0.000 1.113 90 N CA 0.172 53.256 53.050 0.057 0.000 0.858 90 N CB 0.074 38.591 38.487 0.050 0.000 0.970 90 N HN 0.181 nan 8.380 nan 0.000 0.471 91 W N 1.601 122.848 121.300 -0.089 0.000 2.181 91 W HA 0.151 4.811 4.660 0.000 0.000 0.335 91 W C 1.341 177.835 176.519 -0.042 0.000 1.310 91 W CA -0.499 56.800 57.345 -0.076 0.000 1.226 91 W CB -0.074 29.318 29.460 -0.114 0.000 1.155 91 W HN -0.304 nan 8.180 nan 0.000 0.565 92 T N 1.448 116.102 114.554 0.166 0.000 2.874 92 T HA 0.200 4.550 4.350 -0.000 0.000 0.281 92 T C 1.097 175.865 174.700 0.115 0.000 0.994 92 T CA -0.686 61.475 62.100 0.102 0.000 1.015 92 T CB 1.146 70.042 68.868 0.048 0.000 1.028 92 T HN 0.192 nan 8.240 nan 0.000 0.523 93 V N 2.709 122.676 119.914 0.088 0.000 2.490 93 V HA -0.065 4.054 4.120 -0.000 0.000 0.250 93 V C 2.525 178.669 176.094 0.084 0.000 1.061 93 V CA 2.139 64.495 62.300 0.093 0.000 1.064 93 V CB -0.690 31.170 31.823 0.063 0.000 0.670 93 V HN 0.852 nan 8.190 nan 0.000 0.461 94 E N 0.555 120.786 120.200 0.051 0.000 2.106 94 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 94 E C 2.117 178.740 176.600 0.039 0.000 0.984 94 E CA 1.443 57.864 56.400 0.035 0.000 0.806 94 E CB -0.178 29.529 29.700 0.011 0.000 0.750 94 E HN 0.665 nan 8.360 nan 0.000 0.458 95 E N -0.431 119.782 120.200 0.023 0.000 2.072 95 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 95 E C 1.978 178.596 176.600 0.030 0.000 0.985 95 E CA 0.969 57.346 56.400 -0.038 0.000 0.801 95 E CB -0.152 29.454 29.700 -0.157 0.000 0.750 95 E HN 0.207 nan 8.360 nan 0.000 0.452 96 L N 1.321 122.641 121.223 0.161 0.000 2.046 96 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 96 L C 2.325 179.388 176.870 0.322 0.000 1.077 96 L CA 1.690 56.727 54.840 0.328 0.000 0.747 96 L CB -0.285 41.980 42.059 0.344 0.000 0.896 96 L HN -0.057 nan 8.230 nan 0.000 0.432 97 R N -0.571 120.051 120.500 0.203 0.000 2.070 97 R HA -0.191 4.149 4.340 -0.000 0.000 0.232 97 R C 2.199 178.585 176.300 0.145 0.000 1.138 97 R CA 1.968 58.162 56.100 0.158 0.000 0.936 97 R CB -0.418 29.928 30.300 0.076 0.000 0.839 97 R HN 0.389 nan 8.270 nan 0.000 0.429 98 E N -0.162 120.098 120.200 0.101 0.000 2.086 98 E HA -0.270 4.080 4.350 -0.000 0.000 0.205 98 E C 1.244 177.909 176.600 0.108 0.000 1.027 98 E CA 1.730 58.170 56.400 0.068 0.000 0.830 98 E CB -0.848 28.871 29.700 0.032 0.000 0.751 98 E HN 0.696 nan 8.360 nan 0.000 0.456 99 W N 0.605 121.883 121.300 -0.036 0.000 2.335 99 W HA -0.155 4.505 4.660 -0.000 0.000 0.311 99 W C 2.112 178.668 176.519 0.061 0.000 1.213 99 W CA 1.930 59.261 57.345 -0.024 0.000 1.274 99 W CB -0.483 28.925 29.460 -0.088 0.000 1.148 99 W HN 0.193 nan 8.180 nan 0.000 0.498 100 I N 0.381 121.128 120.570 0.295 0.000 2.163 100 I HA -0.363 3.807 4.170 -0.000 0.000 0.243 100 I C 2.263 178.359 176.117 -0.035 0.000 1.085 100 I CA 1.562 62.934 61.300 0.119 0.000 1.347 100 I CB -0.699 37.496 38.000 0.325 0.000 1.044 100 I HN -0.003 nan 8.210 nan 0.000 0.408 101 L N -0.320 120.924 121.223 0.035 0.000 2.395 101 L HA -0.058 4.282 4.340 -0.000 0.000 0.218 101 L C 1.169 178.044 176.870 0.009 0.000 1.130 101 L CA 0.144 55.027 54.840 0.072 0.000 0.826 101 L CB -0.546 41.566 42.059 0.090 0.000 0.941 101 L HN 0.302 nan 8.230 nan 0.000 0.451 102 D N -0.221 120.118 120.400 -0.103 0.000 2.443 102 D HA -0.089 4.551 4.640 -0.000 0.000 0.239 102 D C 0.928 177.166 176.300 -0.104 0.000 1.136 102 D CA 0.169 54.086 54.000 -0.139 0.000 0.879 102 D CB 0.908 41.617 40.800 -0.152 0.000 1.195 102 D HN 0.240 nan 8.370 nan 0.000 0.443 103 H N 2.457 121.516 119.070 -0.020 0.000 2.321 103 H HA -0.204 4.352 4.556 -0.000 0.000 0.295 103 H C 2.108 177.399 175.328 -0.062 0.000 1.102 103 H CA 2.667 58.707 56.048 -0.014 0.000 1.266 103 H CB 0.217 29.981 29.762 0.003 0.000 1.363 103 H HN 0.551 nan 8.280 nan 0.000 0.492 104 K N 1.050 121.489 120.400 0.066 0.000 2.283 104 K HA -0.018 4.302 4.320 -0.000 0.000 0.202 104 K C 1.104 177.647 176.600 -0.094 0.000 1.048 104 K CA 1.343 57.627 56.287 -0.005 0.000 0.948 104 K CB -0.588 31.915 32.500 0.005 0.000 0.742 104 K HN 0.193 nan 8.250 nan 0.000 0.458 105 T N 2.485 116.902 114.554 -0.228 0.000 2.761 105 T HA 0.323 4.673 4.350 -0.000 0.000 0.296 105 T C 0.465 175.009 174.700 -0.260 0.000 0.934 105 T CA 0.121 61.967 62.100 -0.423 0.000 1.091 105 T CB 1.008 69.332 68.868 -0.907 0.000 0.896 105 T HN 0.637 nan 8.240 nan 0.000 0.515 106 T N -0.051 114.399 114.554 -0.173 0.000 2.923 106 T HA 0.328 4.678 4.350 -0.000 0.000 0.281 106 T C 1.147 175.798 174.700 -0.081 0.000 0.995 106 T CA -0.818 61.226 62.100 -0.094 0.000 0.985 106 T CB 1.227 70.073 68.868 -0.036 0.000 1.114 106 T HN 0.357 nan 8.240 nan 0.000 0.548 107 D N 0.609 120.978 120.400 -0.051 0.000 2.097 107 D HA -0.088 4.552 4.640 -0.000 0.000 0.195 107 D C 2.293 178.595 176.300 0.003 0.000 0.989 107 D CA 1.880 55.861 54.000 -0.033 0.000 0.827 107 D CB -0.699 40.082 40.800 -0.032 0.000 0.966 107 D HN 0.692 nan 8.370 nan 0.000 0.456 108 A N 0.485 123.313 122.820 0.013 0.000 1.940 108 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 108 A C 1.948 179.580 177.584 0.080 0.000 1.176 108 A CA 1.940 53.999 52.037 0.036 0.000 0.631 108 A CB -0.585 18.434 19.000 0.031 0.000 0.814 108 A HN 0.223 nan 8.150 nan 0.000 0.446 109 D N 0.175 120.636 120.400 0.102 0.000 2.092 109 D HA -0.156 4.484 4.640 -0.000 0.000 0.193 109 D C 1.886 178.404 176.300 0.363 0.000 0.994 109 D CA 1.413 55.555 54.000 0.237 0.000 0.828 109 D CB -0.449 40.482 40.800 0.219 0.000 0.963 109 D HN 0.515 nan 8.370 nan 0.000 0.450 110 I N 0.976 121.696 120.570 0.250 0.000 2.118 110 I HA -0.310 3.860 4.170 -0.000 0.000 0.241 110 I C 2.364 178.591 176.117 0.182 0.000 1.070 110 I CA 1.376 62.850 61.300 0.290 0.000 1.327 110 I CB -0.169 37.900 38.000 0.114 0.000 1.034 110 I HN -0.032 nan 8.210 nan 0.000 0.405 111 K N 0.027 120.483 120.400 0.094 0.000 2.103 111 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 111 K C 2.235 178.865 176.600 0.049 0.000 1.048 111 K CA 1.409 57.723 56.287 0.046 0.000 0.930 111 K CB -0.225 32.288 32.500 0.021 0.000 0.716 111 K HN 0.262 nan 8.250 nan 0.000 0.444 112 R N 0.812 121.360 120.500 0.080 0.000 2.061 112 R HA -0.107 4.233 4.340 -0.000 0.000 0.230 112 R C 2.125 178.437 176.300 0.020 0.000 1.140 112 R CA 1.266 57.398 56.100 0.053 0.000 0.940 112 R CB -0.340 30.006 30.300 0.077 0.000 0.839 112 R HN -0.050 nan 8.270 nan 0.000 0.429 113 V N 1.494 121.437 119.914 0.048 0.000 2.380 113 V HA -0.268 3.852 4.120 -0.000 0.000 0.251 113 V C 2.426 178.488 176.094 -0.053 0.000 1.063 113 V CA 1.936 64.186 62.300 -0.083 0.000 1.055 113 V CB -0.753 30.974 31.823 -0.159 0.000 0.657 113 V HN 0.608 nan 8.190 nan 0.000 0.455 114 A N -0.350 122.480 122.820 0.015 0.000 2.024 114 A HA -0.228 4.092 4.320 -0.000 0.000 0.220 114 A C 2.276 179.842 177.584 -0.031 0.000 1.164 114 A CA 1.459 53.493 52.037 -0.005 0.000 0.643 114 A CB -0.431 18.567 19.000 -0.005 0.000 0.806 114 A HN 0.438 nan 8.150 nan 0.000 0.451 115 R N -0.654 119.826 120.500 -0.034 0.000 2.092 115 R HA -0.100 4.240 4.340 -0.000 0.000 0.231 115 R C 1.952 178.222 176.300 -0.050 0.000 1.119 115 R CA 1.250 57.325 56.100 -0.041 0.000 0.970 115 R CB -1.147 29.132 30.300 -0.036 0.000 0.864 115 R HN 0.484 nan 8.270 nan 0.000 0.440 116 G N 0.430 109.194 108.800 -0.060 0.000 3.262 116 G HA2 0.253 4.213 3.960 -0.000 0.000 0.228 116 G HA3 0.253 4.213 3.960 -0.000 0.000 0.228 116 G C 0.336 175.219 174.900 -0.029 0.000 1.197 116 G CA -0.182 44.901 45.100 -0.028 0.000 0.819 116 G HN 0.013 nan 8.290 nan 0.000 0.531 117 L N 0.122 121.309 121.223 -0.060 0.000 2.303 117 L HA 0.680 5.020 4.340 -0.000 0.000 0.266 117 L C 0.332 177.159 176.870 -0.072 0.000 1.011 117 L CA -0.934 53.874 54.840 -0.053 0.000 0.818 117 L CB 2.433 44.481 42.059 -0.018 0.000 1.326 117 L HN 0.111 nan 8.230 nan 0.000 0.435 118 T N -3.770 110.748 114.554 -0.059 0.000 2.907 118 T HA 0.290 4.640 4.350 -0.000 0.000 0.290 118 T C 0.686 175.380 174.700 -0.009 0.000 1.066 118 T CA -0.601 61.471 62.100 -0.046 0.000 1.012 118 T CB 1.685 70.514 68.868 -0.066 0.000 1.184 118 T HN 0.427 nan 8.240 nan 0.000 0.522 119 S N 0.378 116.079 115.700 0.001 0.000 2.383 119 S HA -0.122 4.348 4.470 -0.000 0.000 0.229 119 S C 1.802 176.413 174.600 0.019 0.000 1.030 119 S CA 1.608 59.818 58.200 0.017 0.000 1.002 119 S CB -0.510 62.695 63.200 0.008 0.000 0.829 119 S HN 0.831 nan 8.310 nan 0.000 0.467 120 E N 1.106 121.311 120.200 0.009 0.000 2.110 120 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 120 E C 1.864 178.480 176.600 0.027 0.000 0.988 120 E CA 0.795 57.203 56.400 0.013 0.000 0.804 120 E CB -0.307 29.396 29.700 0.005 0.000 0.745 120 E HN 0.531 nan 8.360 nan 0.000 0.458 121 I N 0.079 120.666 120.570 0.029 0.000 2.286 121 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 121 I C 2.066 178.231 176.117 0.079 0.000 1.104 121 I CA 0.767 62.097 61.300 0.050 0.000 1.397 121 I CB -0.173 37.855 38.000 0.045 0.000 1.072 121 I HN 0.077 nan 8.210 nan 0.000 0.417 122 I N 0.938 121.552 120.570 0.074 0.000 2.208 122 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 122 I C 2.779 178.978 176.117 0.137 0.000 1.097 122 I CA 1.493 62.858 61.300 0.108 0.000 1.363 122 I CB -0.425 37.619 38.000 0.073 0.000 1.051 122 I HN 0.199 nan 8.210 nan 0.000 0.413 123 A N 0.576 123.454 122.820 0.096 0.000 1.898 123 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 123 A C 2.554 180.183 177.584 0.075 0.000 1.181 123 A CA 1.633 53.722 52.037 0.087 0.000 0.620 123 A CB -0.813 18.215 19.000 0.048 0.000 0.819 123 A HN 0.421 nan 8.150 nan 0.000 0.442 124 A N -0.634 122.222 122.820 0.062 0.000 1.873 124 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 124 A C 2.339 179.961 177.584 0.063 0.000 1.193 124 A CA 2.006 54.071 52.037 0.046 0.000 0.629 124 A CB -1.217 17.808 19.000 0.042 0.000 0.826 124 A HN 0.690 nan 8.150 nan 0.000 0.447 125 V N -0.234 119.744 119.914 0.106 0.000 2.343 125 V HA -0.206 3.914 4.120 -0.000 0.000 0.247 125 V C 2.652 178.798 176.094 0.087 0.000 1.051 125 V CA 2.878 65.250 62.300 0.120 0.000 1.036 125 V CB -0.905 31.037 31.823 0.198 0.000 0.654 125 V HN 0.682 nan 8.190 nan 0.000 0.451 126 T N -0.095 114.539 114.554 0.134 0.000 2.665 126 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 126 T C 1.805 176.514 174.700 0.015 0.000 1.035 126 T CA 2.007 64.153 62.100 0.077 0.000 1.151 126 T CB -0.315 68.661 68.868 0.179 0.000 0.862 126 T HN 0.499 nan 8.240 nan 0.000 0.438 127 K N 0.322 120.738 120.400 0.028 0.000 2.211 127 K HA 0.011 4.331 4.320 -0.000 0.000 0.204 127 K C 0.866 177.455 176.600 -0.018 0.000 1.047 127 K CA 0.642 56.929 56.287 0.001 0.000 0.935 127 K CB -0.250 32.247 32.500 -0.005 0.000 0.728 127 K HN 0.344 nan 8.250 nan 0.000 0.452 131 N N 0.032 118.714 118.700 -0.029 0.000 2.223 131 N HA 0.010 4.750 4.740 -0.000 0.000 0.185 131 N C 1.515 177.023 175.510 -0.004 0.000 1.016 131 N CA 1.235 54.277 53.050 -0.013 0.000 0.863 131 N CB -0.548 37.941 38.487 0.003 0.000 0.983 131 N HN 0.527 nan 8.380 nan 0.000 0.429 132 L N 0.909 122.126 121.223 -0.010 0.000 2.072 132 L HA -0.056 4.284 4.340 -0.000 0.000 0.205 132 L C 1.141 178.024 176.870 0.022 0.000 1.079 132 L CA 1.727 56.571 54.840 0.006 0.000 0.752 132 L CB -0.571 41.475 42.059 -0.023 0.000 0.906 132 L HN 0.015 nan 8.230 nan 0.000 0.436 133 D N -0.407 119.978 120.400 -0.025 0.000 2.149 133 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 133 D C 2.254 178.497 176.300 -0.095 0.000 0.990 133 D CA 1.519 55.497 54.000 -0.036 0.000 0.839 133 D CB -0.179 40.556 40.800 -0.107 0.000 0.948 133 D HN 0.359 nan 8.370 nan 0.000 0.460 134 L N 0.034 121.176 121.223 -0.135 0.000 2.291 134 L HA -0.025 4.315 4.340 -0.000 0.000 0.214 134 L C 2.263 179.168 176.870 0.059 0.000 1.120 134 L CA 0.358 55.102 54.840 -0.160 0.000 0.799 134 L CB -0.060 41.949 42.059 -0.083 0.000 0.925 134 L HN 0.019 nan 8.230 nan 0.000 0.446 135 I N -1.743 118.878 120.570 0.086 0.000 2.364 135 I HA -0.251 3.919 4.170 -0.000 0.000 0.241 135 I C 2.458 178.671 176.117 0.161 0.000 1.082 135 I CA 0.942 62.320 61.300 0.130 0.000 1.401 135 I CB -0.257 37.805 38.000 0.102 0.000 1.126 135 I HN 0.087 nan 8.210 nan 0.000 0.429 136 Y N 1.817 122.136 120.300 0.032 0.000 2.181 136 Y HA -0.178 4.372 4.550 -0.000 0.000 0.288 136 Y C 2.329 178.262 175.900 0.054 0.000 1.146 136 Y CA 1.729 59.848 58.100 0.032 0.000 1.164 136 Y CB -0.730 37.729 38.460 -0.001 0.000 0.982 136 Y HN 0.089 nan 8.280 nan 0.000 0.515 137 G N -0.438 108.412 108.800 0.083 0.000 2.408 137 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 137 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 137 G C 1.764 176.794 174.900 0.218 0.000 1.150 137 G CA 0.794 45.955 45.100 0.101 0.000 0.776 137 G HN 0.586 nan 8.290 nan 0.000 0.542 138 A N 0.421 123.418 122.820 0.295 0.000 1.968 138 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 138 A C 2.177 179.797 177.584 0.061 0.000 1.169 138 A CA 1.852 54.002 52.037 0.188 0.000 0.638 138 A CB -0.319 18.807 19.000 0.210 0.000 0.812 138 A HN 0.343 nan 8.150 nan 0.000 0.446 139 K N 0.321 120.747 120.400 0.043 0.000 2.097 139 K HA -0.157 4.163 4.320 -0.000 0.000 0.206 139 K C 1.761 178.318 176.600 -0.072 0.000 1.049 139 K CA 1.496 57.778 56.287 -0.009 0.000 0.933 139 K CB -0.200 32.281 32.500 -0.032 0.000 0.717 139 K HN 0.410 nan 8.250 nan 0.000 0.442 140 K N 0.291 120.605 120.400 -0.144 0.000 2.211 140 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 140 K C 0.582 177.130 176.600 -0.086 0.000 1.047 140 K CA 0.772 56.971 56.287 -0.146 0.000 0.935 140 K CB -0.048 32.347 32.500 -0.175 0.000 0.728 140 K HN 0.211 nan 8.250 nan 0.000 0.452 141 I N 1.570 122.095 120.570 -0.075 0.000 2.304 141 I HA 0.115 4.285 4.170 -0.000 0.000 0.291 141 I C 0.291 176.365 176.117 -0.071 0.000 1.018 141 I CA -0.374 60.877 61.300 -0.083 0.000 1.260 141 I CB 1.360 39.280 38.000 -0.133 0.000 1.390 141 I HN -0.001 nan 8.210 nan 0.000 0.475 142 R N 5.411 125.880 120.500 -0.052 0.000 2.407 142 R HA 0.829 5.169 4.340 -0.000 0.000 0.303 142 R C -1.181 175.094 176.300 -0.040 0.000 0.981 142 R CA -0.493 55.586 56.100 -0.036 0.000 0.905 142 R CB 1.501 31.790 30.300 -0.018 0.000 1.099 142 R HN 0.470 nan 8.270 nan 0.000 0.459 143 V N 4.333 124.225 119.914 -0.037 0.000 2.569 143 V HA 0.625 4.745 4.120 -0.000 0.000 0.301 143 V C -0.093 175.987 176.094 -0.023 0.000 1.044 143 V CA -0.678 61.601 62.300 -0.036 0.000 0.874 143 V CB 1.275 33.063 31.823 -0.057 0.000 1.002 143 V HN 0.949 nan 8.190 nan 0.000 0.424 144 I N 1.960 122.523 120.570 -0.012 0.000 2.846 144 I HA 1.078 5.248 4.170 -0.000 0.000 0.307 144 I C -0.455 175.669 176.117 0.011 0.000 1.053 144 I CA -0.799 60.496 61.300 -0.007 0.000 1.050 144 I CB 2.451 40.462 38.000 0.019 0.000 1.239 144 I HN 0.703 nan 8.210 nan 0.000 0.439 145 A N 2.945 125.781 122.820 0.025 0.000 2.574 145 A HA 0.604 4.924 4.320 -0.000 0.000 0.297 145 A C -1.868 175.903 177.584 0.311 0.000 1.062 145 A CA -0.455 51.655 52.037 0.122 0.000 0.686 145 A CB 1.448 20.469 19.000 0.036 0.000 1.285 145 A HN 0.941 nan 8.150 nan 0.000 0.403 146 H N 1.522 120.738 119.070 0.243 0.000 2.823 146 H HA 0.704 5.260 4.556 -0.000 0.000 0.332 146 H C 0.070 175.395 175.328 -0.005 0.000 0.980 146 H CA 0.322 56.477 56.048 0.178 0.000 1.286 146 H CB 1.792 31.596 29.762 0.069 0.000 1.541 146 H HN 0.833 nan 8.280 nan 0.000 0.521 147 A N 4.252 126.695 122.820 -0.628 0.000 2.453 147 A HA 0.078 4.398 4.320 -0.000 0.000 0.225 147 A C 1.385 178.612 177.584 -0.595 0.000 2.127 147 A CA 0.147 51.763 52.037 -0.703 0.000 0.864 147 A CB 0.137 18.341 19.000 -1.325 0.000 1.440 147 A HN 0.643 nan 8.150 nan 0.000 0.566 148 N N -0.518 117.790 118.700 -0.654 0.000 2.432 148 N HA 0.074 4.814 4.740 -0.000 0.000 0.174 148 N C 0.268 175.459 175.510 -0.532 0.000 1.037 148 N CA 1.401 54.198 53.050 -0.422 0.000 0.892 148 N CB 0.333 38.666 38.487 -0.256 0.000 1.049 148 N HN 0.695 nan 8.380 nan 0.000 0.442 149 T N -2.615 111.594 114.554 -0.576 0.000 2.907 149 T HA 0.449 4.799 4.350 -0.000 0.000 0.290 149 T C -0.349 174.221 174.700 -0.218 0.000 1.066 149 T CA -0.689 61.219 62.100 -0.319 0.000 1.012 149 T CB 1.913 70.736 68.868 -0.075 0.000 1.184 149 T HN -0.237 nan 8.240 nan 0.000 0.522 150 T N 1.968 116.560 114.554 0.063 0.000 2.728 150 T HA 0.467 4.817 4.350 -0.000 0.000 0.296 150 T C -0.021 174.726 174.700 0.077 0.000 0.940 150 T CA -0.445 61.753 62.100 0.164 0.000 1.013 150 T CB -0.102 68.884 68.868 0.197 0.000 0.912 150 T HN 0.588 nan 8.240 nan 0.000 0.484 151 I N 2.050 122.619 120.570 -0.000 0.000 2.566 151 I HA 0.549 4.719 4.170 -0.000 0.000 0.303 151 I C 1.119 177.152 176.117 -0.139 0.000 0.983 151 I CA 0.612 61.791 61.300 -0.202 0.000 1.235 151 I CB 0.969 38.572 38.000 -0.661 0.000 1.386 151 I HN 0.821 nan 8.210 nan 0.000 0.494 152 G N 5.605 114.349 108.800 -0.092 0.000 2.218 152 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.216 152 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.216 152 G C 0.058 174.958 174.900 -0.001 0.000 0.994 152 G CA -0.238 44.844 45.100 -0.031 0.000 0.637 152 G HN 0.490 nan 8.290 nan 0.000 0.505 153 L N 2.951 124.180 121.223 0.010 0.000 2.461 153 L HA 0.351 4.691 4.340 -0.000 0.000 0.272 153 L C -1.190 175.700 176.870 0.034 0.000 1.197 153 L CA -1.674 53.181 54.840 0.026 0.000 0.836 153 L CB 0.391 42.473 42.059 0.038 0.000 1.105 153 L HN 0.032 nan 8.230 nan 0.000 0.477 154 P HA 0.059 nan 4.420 nan 0.000 0.271 154 P C 0.573 177.906 177.300 0.055 0.000 1.218 154 P CA 0.328 63.453 63.100 0.042 0.000 0.780 154 P CB 1.005 32.726 31.700 0.034 0.000 0.901 155 G N 0.879 109.719 108.800 0.068 0.000 2.179 155 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 155 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 155 G C 0.227 175.187 174.900 0.100 0.000 0.977 155 G CA 0.484 45.633 45.100 0.082 0.000 0.641 155 G HN 0.951 nan 8.290 nan 0.000 0.533 156 T N -2.413 112.201 114.554 0.101 0.000 2.930 156 T HA 0.781 5.131 4.350 -0.000 0.000 0.290 156 T C -0.909 173.896 174.700 0.174 0.000 1.052 156 T CA -0.724 61.449 62.100 0.121 0.000 1.017 156 T CB 2.925 71.838 68.868 0.075 0.000 1.137 156 T HN 1.302 nan 8.240 nan 0.000 0.511 157 F N 0.638 120.595 119.950 0.012 0.000 2.604 157 F HA 0.623 5.150 4.527 -0.000 0.000 0.316 157 F C -0.931 174.865 175.800 -0.008 0.000 1.136 157 F CA -0.281 57.720 58.000 0.001 0.000 0.989 157 F CB 2.066 41.061 39.000 -0.007 0.000 1.258 157 F HN 0.816 nan 8.300 nan 0.000 0.451 158 S N 3.256 118.649 115.700 -0.513 0.000 2.607 158 S HA 0.992 5.462 4.470 -0.000 0.000 0.303 158 S C -1.058 173.326 174.600 -0.359 0.000 1.086 158 S CA -0.536 57.457 58.200 -0.344 0.000 0.995 158 S CB 1.829 64.823 63.200 -0.343 0.000 1.084 158 S HN 0.918 nan 8.310 nan 0.000 0.507 159 A N 1.569 124.254 122.820 -0.225 0.000 2.520 159 A HA 0.665 4.985 4.320 -0.000 0.000 0.298 159 A C -0.860 176.644 177.584 -0.133 0.000 1.051 159 A CA -0.823 51.148 52.037 -0.109 0.000 0.690 159 A CB 1.144 20.173 19.000 0.048 0.000 1.281 159 A HN 0.694 nan 8.150 nan 0.000 0.402 160 R N 0.478 120.937 120.500 -0.069 0.000 2.438 160 R HA 0.336 4.676 4.340 -0.000 0.000 0.287 160 R C -1.150 175.154 176.300 0.005 0.000 1.077 160 R CA -0.553 55.510 56.100 -0.061 0.000 1.034 160 R CB 1.014 31.303 30.300 -0.017 0.000 0.993 160 R HN 0.515 nan 8.270 nan 0.000 0.459 161 L N 3.479 124.698 121.223 -0.007 0.000 2.277 161 L HA 0.200 4.540 4.340 -0.000 0.000 0.284 161 L C -0.703 176.219 176.870 0.086 0.000 1.028 161 L CA 0.354 55.223 54.840 0.049 0.000 0.835 161 L CB 0.931 42.996 42.059 0.010 0.000 1.215 161 L HN 0.593 nan 8.230 nan 0.000 0.425 162 Q N 6.087 125.968 119.800 0.135 0.000 3.255 162 Q HA 0.454 4.794 4.340 -0.000 0.000 0.231 162 Q C -2.580 173.518 176.000 0.163 0.000 0.935 162 Q CA -1.483 54.391 55.803 0.118 0.000 0.714 162 Q CB 1.205 29.982 28.738 0.064 0.000 1.345 162 Q HN 0.446 nan 8.270 nan 0.000 0.463 163 P HA 0.071 nan 4.420 nan 0.000 0.267 163 P C -0.956 176.489 177.300 0.242 0.000 1.205 163 P CA -0.114 63.135 63.100 0.248 0.000 0.765 163 P CB 0.457 32.331 31.700 0.291 0.000 0.828 164 N N 2.072 120.925 118.700 0.255 0.000 3.234 164 N HA 0.029 4.769 4.740 -0.000 0.000 0.272 164 N C -0.322 175.344 175.510 0.260 0.000 1.254 164 N CA -0.288 52.885 53.050 0.205 0.000 1.087 164 N CB -0.258 38.298 38.487 0.115 0.000 1.356 164 N HN 0.440 nan 8.380 nan 0.000 0.511 165 H N 1.742 120.868 119.070 0.093 0.000 2.610 165 H HA 0.178 4.734 4.556 -0.000 0.000 0.336 165 H C -1.546 173.714 175.328 -0.113 0.000 1.087 165 H CA -1.201 54.725 56.048 -0.203 0.000 1.405 165 H CB 1.697 31.254 29.762 -0.343 0.000 1.460 165 H HN 0.150 nan 8.280 nan 0.000 0.538 166 P HA -0.068 nan 4.420 nan 0.000 0.215 166 P C 1.004 178.268 177.300 -0.061 0.000 1.153 166 P CA 2.326 65.299 63.100 -0.210 0.000 0.853 166 P CB 0.153 31.687 31.700 -0.277 0.000 0.788 167 T N -2.877 111.699 114.554 0.037 0.000 3.069 167 T HA 0.124 4.474 4.350 -0.000 0.000 0.252 167 T C 0.409 175.192 174.700 0.138 0.000 1.053 167 T CA 0.037 62.203 62.100 0.110 0.000 0.964 167 T CB -0.501 68.432 68.868 0.109 0.000 1.005 167 T HN -0.136 nan 8.240 nan 0.000 0.532 168 D N 1.855 122.380 120.400 0.208 0.000 2.800 168 D HA -0.113 4.527 4.640 -0.000 0.000 0.232 168 D C -0.343 175.907 176.300 -0.083 0.000 1.137 168 D CA 0.835 54.874 54.000 0.065 0.000 0.718 168 D CB -1.397 39.433 40.800 0.050 0.000 1.084 168 D HN 0.714 nan 8.370 nan 0.000 0.432 169 D N -0.151 120.079 120.400 -0.284 0.000 2.412 169 D HA 0.085 4.725 4.640 -0.000 0.000 0.257 169 D C -1.282 174.804 176.300 -0.356 0.000 1.217 169 D CA -1.370 52.399 54.000 -0.386 0.000 0.897 169 D CB 1.015 41.444 40.800 -0.620 0.000 1.132 169 D HN -0.006 nan 8.370 nan 0.000 0.493 170 P HA -0.140 nan 4.420 nan 0.000 0.217 170 P C 0.261 177.441 177.300 -0.200 0.000 1.148 170 P CA 1.247 64.233 63.100 -0.191 0.000 0.834 170 P CB 0.249 31.867 31.700 -0.137 0.000 0.783 171 D N -1.670 118.616 120.400 -0.189 0.000 2.213 171 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 171 D C 2.229 178.443 176.300 -0.144 0.000 0.961 171 D CA 1.161 55.077 54.000 -0.139 0.000 0.853 171 D CB -0.856 39.890 40.800 -0.090 0.000 0.967 171 D HN 0.098 nan 8.370 nan 0.000 0.496 172 G N 0.534 109.161 108.800 -0.289 0.000 2.408 172 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 172 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 172 G C 1.560 176.450 174.900 -0.017 0.000 1.150 172 G CA 0.341 45.283 45.100 -0.263 0.000 0.776 172 G HN 0.204 nan 8.290 nan 0.000 0.542 173 I N -0.168 120.321 120.570 -0.136 0.000 2.162 173 I HA -0.056 4.114 4.170 -0.000 0.000 0.238 173 I C 2.538 178.586 176.117 -0.115 0.000 1.076 173 I CA 0.456 61.729 61.300 -0.046 0.000 1.353 173 I CB -0.296 37.635 38.000 -0.116 0.000 1.063 173 I HN 0.141 nan 8.210 nan 0.000 0.408 174 L N 1.355 122.447 121.223 -0.218 0.000 2.089 174 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 174 L C 2.495 179.247 176.870 -0.197 0.000 1.079 174 L CA 2.226 56.883 54.840 -0.305 0.000 0.758 174 L CB -0.717 41.194 42.059 -0.248 0.000 0.891 174 L HN 0.240 nan 8.230 nan 0.000 0.433 175 A N -1.836 120.949 122.820 -0.060 0.000 1.855 175 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 175 A C 2.506 180.122 177.584 0.054 0.000 1.191 175 A CA 1.924 53.973 52.037 0.020 0.000 0.613 175 A CB -1.262 17.793 19.000 0.091 0.000 0.829 175 A HN 0.503 nan 8.150 nan 0.000 0.442 176 S N -0.761 115.010 115.700 0.118 0.000 2.370 176 S HA -0.033 4.437 4.470 -0.000 0.000 0.226 176 S C 1.101 175.793 174.600 0.152 0.000 1.033 176 S CA 0.554 58.861 58.200 0.178 0.000 1.011 176 S CB -0.672 62.656 63.200 0.213 0.000 0.852 176 S HN 0.391 nan 8.310 nan 0.000 0.457 180 G N 2.737 111.400 108.800 -0.228 0.000 2.513 180 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 180 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 180 G C 1.509 176.241 174.900 -0.281 0.000 1.160 180 G CA 1.345 45.908 45.100 -0.896 0.000 0.767 180 G HN 0.208 nan 8.290 nan 0.000 0.571 181 L N 1.153 122.312 121.223 -0.107 0.000 2.127 181 L HA -0.131 4.209 4.340 -0.000 0.000 0.211 181 L C 3.324 180.087 176.870 -0.178 0.000 1.089 181 L CA 1.782 56.669 54.840 0.079 0.000 0.757 181 L CB -0.797 41.417 42.059 0.258 0.000 0.899 181 L HN 0.492 nan 8.230 nan 0.000 0.434 182 T N -4.127 110.157 114.554 -0.450 0.000 2.962 182 T HA -0.192 4.158 4.350 -0.000 0.000 0.270 182 T C 1.419 175.836 174.700 -0.472 0.000 1.088 182 T CA 0.920 62.490 62.100 -0.883 0.000 1.127 182 T CB -0.408 68.078 68.868 -0.637 0.000 0.883 182 T HN 0.278 nan 8.240 nan 0.000 0.493 183 Y N 1.599 121.844 120.300 -0.091 0.000 2.466 183 Y HA 0.448 4.998 4.550 -0.000 0.000 0.272 183 Y C 1.870 177.818 175.900 0.081 0.000 1.169 183 Y CA -0.367 57.748 58.100 0.026 0.000 1.285 183 Y CB -0.089 38.409 38.460 0.064 0.000 1.078 183 Y HN 0.421 nan 8.280 nan 0.000 0.523 184 G N 0.946 109.895 108.800 0.248 0.000 2.204 184 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.244 184 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.244 184 G C -0.360 174.669 174.900 0.214 0.000 1.062 184 G CA -0.215 45.142 45.100 0.428 0.000 0.798 184 G HN 0.113 nan 8.290 nan 0.000 0.496 185 I N -0.280 120.346 120.570 0.093 0.000 2.412 185 I HA 0.655 4.825 4.170 -0.000 0.000 0.296 185 I C 1.327 177.366 176.117 -0.129 0.000 0.987 185 I CA 0.583 61.832 61.300 -0.086 0.000 1.180 185 I CB 0.889 38.767 38.000 -0.203 0.000 1.340 185 I HN 1.171 nan 8.210 nan 0.000 0.455 186 G N 4.608 113.254 108.800 -0.256 0.000 2.141 186 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.164 186 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.164 186 G C 0.404 175.029 174.900 -0.459 0.000 1.009 186 G CA 0.206 45.168 45.100 -0.229 0.000 0.677 186 G HN 0.711 nan 8.290 nan 0.000 0.508 187 D N 0.102 119.984 120.400 -0.863 0.000 2.249 187 D HA 0.282 4.922 4.640 -0.000 0.000 0.205 187 D C 2.163 178.245 176.300 -0.363 0.000 0.962 187 D CA 1.320 54.786 54.000 -0.890 0.000 0.860 187 D CB -0.551 39.566 40.800 -1.139 0.000 0.955 187 D HN 0.715 nan 8.370 nan 0.000 0.505 188 A N 0.481 123.101 122.820 -0.333 0.000 1.855 188 A HA 0.304 4.624 4.320 -0.000 0.000 0.213 188 A C 1.193 178.678 177.584 -0.165 0.000 1.195 188 A CA 1.251 53.124 52.037 -0.274 0.000 0.610 188 A CB 0.053 18.788 19.000 -0.441 0.000 0.837 188 A HN 0.269 nan 8.150 nan 0.000 0.444 189 V N -0.858 118.933 119.914 -0.205 0.000 3.108 189 V HA 0.412 4.532 4.120 -0.000 0.000 0.287 189 V C -2.158 173.856 176.094 -0.133 0.000 1.436 189 V CA -0.802 61.394 62.300 -0.173 0.000 1.001 189 V CB 1.940 33.634 31.823 -0.214 0.000 1.141 189 V HN 0.294 nan 8.190 nan 0.000 0.443 190 I N 5.677 126.183 120.570 -0.107 0.000 2.355 190 I HA 0.833 5.003 4.170 -0.000 0.000 0.288 190 I C 0.622 176.586 176.117 -0.254 0.000 0.999 190 I CA 0.255 61.524 61.300 -0.051 0.000 1.163 190 I CB 1.416 39.481 38.000 0.108 0.000 1.316 190 I HN 0.900 nan 8.210 nan 0.000 0.454 191 G N 4.861 113.477 108.800 -0.307 0.000 2.706 191 G HA2 0.675 4.635 3.960 -0.000 0.000 0.307 191 G HA3 0.675 4.635 3.960 -0.000 0.000 0.307 191 G C -1.991 172.684 174.900 -0.374 0.000 1.307 191 G CA -0.429 44.304 45.100 -0.612 0.000 0.790 191 G HN 0.379 nan 8.290 nan 0.000 0.503 192 L N 0.040 121.077 121.223 -0.310 0.000 2.505 192 L HA 0.808 5.148 4.340 -0.000 0.000 0.259 192 L C -1.478 175.334 176.870 -0.097 0.000 0.952 192 L CA -0.946 53.865 54.840 -0.048 0.000 0.840 192 L CB 1.753 43.910 42.059 0.163 0.000 1.358 192 L HN 0.939 nan 8.230 nan 0.000 0.409 193 N N 4.330 122.996 118.700 -0.056 0.000 2.527 193 N HA 0.576 5.316 4.740 -0.000 0.000 0.236 193 N C -2.627 172.878 175.510 -0.007 0.000 0.999 193 N CA -1.649 51.349 53.050 -0.086 0.000 0.935 193 N CB 1.440 39.873 38.487 -0.089 0.000 1.132 193 N HN 0.642 nan 8.380 nan 0.000 0.511 194 P HA 0.160 nan 4.420 nan 0.000 0.284 194 P C 0.661 177.984 177.300 0.038 0.000 1.258 194 P CA -0.529 62.594 63.100 0.039 0.000 0.824 194 P CB 1.762 33.489 31.700 0.046 0.000 1.038 195 V N 0.155 120.095 119.914 0.043 0.000 2.379 195 V HA -0.095 4.025 4.120 -0.000 0.000 0.245 195 V C 0.993 177.108 176.094 0.035 0.000 1.044 195 V CA 1.838 64.161 62.300 0.038 0.000 1.036 195 V CB -0.940 30.905 31.823 0.036 0.000 0.664 195 V HN 0.600 nan 8.190 nan 0.000 0.453 196 D N 1.414 121.836 120.400 0.036 0.000 2.456 196 D HA 0.100 4.740 4.640 -0.000 0.000 0.219 196 D C -0.094 176.228 176.300 0.038 0.000 1.126 196 D CA -0.566 53.454 54.000 0.033 0.000 0.890 196 D CB 0.530 41.346 40.800 0.028 0.000 1.025 196 D HN 0.448 nan 8.370 nan 0.000 0.511 197 D N 1.582 122.007 120.400 0.041 0.000 2.889 197 D HA 0.000 4.640 4.640 -0.000 0.000 0.243 197 D C -0.089 176.239 176.300 0.047 0.000 1.270 197 D CA -0.461 53.569 54.000 0.049 0.000 0.838 197 D CB -0.488 40.351 40.800 0.065 0.000 1.040 197 D HN 0.145 nan 8.370 nan 0.000 0.480 198 S N -1.606 114.117 115.700 0.037 0.000 2.632 198 S HA 0.212 4.682 4.470 -0.000 0.000 0.271 198 S C 1.285 175.905 174.600 0.033 0.000 1.260 198 S CA -0.489 57.730 58.200 0.031 0.000 1.010 198 S CB 1.546 64.760 63.200 0.024 0.000 0.965 198 S HN 0.053 nan 8.310 nan 0.000 0.534 199 T N 1.726 116.298 114.554 0.029 0.000 2.720 199 T HA -0.119 4.231 4.350 -0.000 0.000 0.268 199 T C 0.849 175.566 174.700 0.028 0.000 1.037 199 T CA 2.182 64.300 62.100 0.030 0.000 1.144 199 T CB -0.700 68.183 68.868 0.025 0.000 0.864 199 T HN 0.765 nan 8.240 nan 0.000 0.444 200 D N 0.563 120.978 120.400 0.024 0.000 2.183 200 D HA -0.022 4.618 4.640 -0.000 0.000 0.203 200 D C 2.255 178.571 176.300 0.027 0.000 0.969 200 D CA 0.848 54.861 54.000 0.023 0.000 0.842 200 D CB -0.287 40.523 40.800 0.018 0.000 0.957 200 D HN 0.271 nan 8.370 nan 0.000 0.484 201 S N -0.170 115.548 115.700 0.029 0.000 2.343 201 S HA -0.147 4.323 4.470 -0.000 0.000 0.219 201 S C 2.128 176.756 174.600 0.046 0.000 1.033 201 S CA 1.031 59.252 58.200 0.035 0.000 1.014 201 S CB -0.527 62.694 63.200 0.035 0.000 0.915 201 S HN 0.067 nan 8.310 nan 0.000 0.435 202 V N 1.849 121.790 119.914 0.045 0.000 2.278 202 V HA -0.199 3.921 4.120 -0.000 0.000 0.251 202 V C 2.559 178.684 176.094 0.052 0.000 1.062 202 V CA 2.108 64.437 62.300 0.048 0.000 1.038 202 V CB -0.884 30.963 31.823 0.040 0.000 0.646 202 V HN 0.469 nan 8.190 nan 0.000 0.447 203 V N -0.035 119.905 119.914 0.043 0.000 2.287 203 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 203 V C 3.043 179.167 176.094 0.051 0.000 1.053 203 V CA 2.897 65.222 62.300 0.041 0.000 1.027 203 V CB -1.193 30.648 31.823 0.031 0.000 0.646 203 V HN 0.659 nan 8.190 nan 0.000 0.447 204 R N -0.247 120.282 120.500 0.047 0.000 2.081 204 R HA -0.100 4.240 4.340 -0.000 0.000 0.235 204 R C 2.148 178.490 176.300 0.069 0.000 1.131 204 R CA 2.039 58.165 56.100 0.044 0.000 0.960 204 R CB -1.267 29.051 30.300 0.030 0.000 0.856 204 R HN 0.597 nan 8.270 nan 0.000 0.436 205 L N 0.126 121.411 121.223 0.103 0.000 1.976 205 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 205 L C 2.847 179.892 176.870 0.292 0.000 1.071 205 L CA 1.543 56.505 54.840 0.203 0.000 0.746 205 L CB -0.602 41.590 42.059 0.221 0.000 0.890 205 L HN 0.275 nan 8.230 nan 0.000 0.432 206 L N -0.066 121.267 121.223 0.183 0.000 2.051 206 L HA -0.286 4.053 4.340 -0.000 0.000 0.214 206 L C 2.426 179.389 176.870 0.154 0.000 1.076 206 L CA 1.352 56.281 54.840 0.149 0.000 0.758 206 L CB -0.682 41.418 42.059 0.068 0.000 0.890 206 L HN 0.435 nan 8.230 nan 0.000 0.433 207 N N -0.025 118.742 118.700 0.111 0.000 2.270 207 N HA -0.151 4.589 4.740 -0.000 0.000 0.181 207 N C 2.102 177.666 175.510 0.090 0.000 1.016 207 N CA 1.652 54.752 53.050 0.084 0.000 0.870 207 N CB -0.123 38.395 38.487 0.051 0.000 0.979 207 N HN 0.390 nan 8.380 nan 0.000 0.431 208 K N 1.187 121.637 120.400 0.083 0.000 2.001 208 K HA -0.056 4.264 4.320 -0.000 0.000 0.208 208 K C 1.895 178.510 176.600 0.024 0.000 1.048 208 K CA 1.009 57.302 56.287 0.009 0.000 0.932 208 K CB -1.351 31.097 32.500 -0.086 0.000 0.715 208 K HN 0.030 nan 8.250 nan 0.000 0.437 209 F N 1.316 121.309 119.950 0.071 0.000 2.126 209 F HA -0.117 4.410 4.527 -0.000 0.000 0.299 209 F C 2.679 178.563 175.800 0.139 0.000 1.096 209 F CA 1.959 60.027 58.000 0.114 0.000 1.255 209 F CB -0.243 38.795 39.000 0.064 0.000 0.997 209 F HN 0.373 nan 8.300 nan 0.000 0.479 210 E N 0.566 120.922 120.200 0.261 0.000 2.072 210 E HA -0.182 4.167 4.350 -0.000 0.000 0.191 210 E C 1.930 178.595 176.600 0.109 0.000 0.985 210 E CA 1.577 58.066 56.400 0.148 0.000 0.801 210 E CB -0.233 29.523 29.700 0.093 0.000 0.750 210 E HN 0.452 nan 8.360 nan 0.000 0.452 211 E N -0.703 119.561 120.200 0.106 0.000 2.051 211 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 211 E C 1.875 178.533 176.600 0.095 0.000 0.991 211 E CA 1.216 57.658 56.400 0.070 0.000 0.799 211 E CB -0.359 29.377 29.700 0.061 0.000 0.748 211 E HN 0.296 nan 8.360 nan 0.000 0.449 212 F N 1.950 121.919 119.950 0.031 0.000 2.069 212 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 212 F C 2.454 178.363 175.800 0.183 0.000 1.113 212 F CA 1.710 59.772 58.000 0.103 0.000 1.214 212 F CB -0.140 38.897 39.000 0.062 0.000 0.978 212 F HN -0.205 nan 8.300 nan 0.000 0.474 213 R N -0.240 120.303 120.500 0.072 0.000 2.080 213 R HA -0.203 4.137 4.340 -0.000 0.000 0.236 213 R C 2.584 178.838 176.300 -0.077 0.000 1.137 213 R CA 1.850 57.924 56.100 -0.044 0.000 0.943 213 R CB -0.989 29.343 30.300 0.053 0.000 0.846 213 R HN 0.396 nan 8.270 nan 0.000 0.431 214 S N 0.305 115.980 115.700 -0.042 0.000 2.419 214 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 214 S C 1.879 176.410 174.600 -0.116 0.000 1.016 214 S CA 1.499 59.665 58.200 -0.057 0.000 0.974 214 S CB -0.143 63.036 63.200 -0.035 0.000 0.786 214 S HN 0.387 nan 8.310 nan 0.000 0.492 215 K N -0.648 119.627 120.400 -0.207 0.000 2.026 215 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 215 K C 1.177 177.450 176.600 -0.544 0.000 1.048 215 K CA 1.639 57.666 56.287 -0.434 0.000 0.929 215 K CB -0.265 31.879 32.500 -0.593 0.000 0.713 215 K HN 0.566 nan 8.250 nan 0.000 0.439 216 W N 0.860 122.105 121.300 -0.091 0.000 3.290 216 W HA 0.061 4.721 4.660 -0.000 0.000 0.287 216 W C -0.090 176.534 176.519 0.174 0.000 1.288 216 W CA 0.178 57.573 57.345 0.084 0.000 1.725 216 W CB 0.206 29.741 29.460 0.124 0.000 1.103 216 W HN -0.031 nan 8.180 nan 0.000 0.670 217 D N 0.572 121.056 120.400 0.139 0.000 2.697 217 D HA -0.166 4.473 4.640 -0.000 0.000 0.238 217 D C -0.196 176.101 176.300 -0.004 0.000 1.152 217 D CA 0.477 54.531 54.000 0.090 0.000 0.666 217 D CB -1.279 39.603 40.800 0.137 0.000 1.037 217 D HN -0.087 nan 8.370 nan 0.000 0.423 218 V N 1.926 121.712 119.914 -0.214 0.000 2.389 218 V HA 0.381 4.501 4.120 -0.000 0.000 0.264 218 V C -1.331 174.548 176.094 -0.358 0.000 1.049 218 V CA -1.070 60.836 62.300 -0.657 0.000 0.932 218 V CB 1.280 32.714 31.823 -0.649 0.000 1.011 218 V HN 0.335 nan 8.190 nan 0.000 0.475 219 P HA 0.253 nan 4.420 nan 0.000 0.271 219 P C -0.155 177.146 177.300 0.002 0.000 1.380 219 P CA 0.557 63.607 63.100 -0.084 0.000 0.992 219 P CB 0.852 32.553 31.700 0.002 0.000 1.230 220 T N 1.980 116.497 114.554 -0.061 0.000 2.661 220 T HA 0.386 4.736 4.350 -0.000 0.000 0.305 220 T C -1.720 172.892 174.700 -0.146 0.000 1.535 220 T CA -0.325 61.728 62.100 -0.078 0.000 1.000 220 T CB 0.876 69.727 68.868 -0.030 0.000 1.811 220 T HN 0.116 nan 8.240 nan 0.000 0.471 221 Q N 1.002 120.695 119.800 -0.180 0.000 2.399 221 Q HA 0.687 5.027 4.340 -0.000 0.000 0.276 221 Q C -0.600 175.308 176.000 -0.153 0.000 1.098 221 Q CA -0.677 54.997 55.803 -0.215 0.000 0.827 221 Q CB 2.048 30.574 28.738 -0.353 0.000 1.386 221 Q HN 0.839 nan 8.270 nan 0.000 0.443 222 T N -2.770 111.703 114.554 -0.136 0.000 2.950 222 T HA 0.851 5.201 4.350 -0.000 0.000 0.288 222 T C -0.582 174.025 174.700 -0.156 0.000 1.035 222 T CA -0.749 61.266 62.100 -0.141 0.000 1.028 222 T CB 1.495 70.318 68.868 -0.075 0.000 1.109 222 T HN 0.738 nan 8.240 nan 0.000 0.514 223 C N 1.295 120.463 119.300 -0.220 0.000 3.283 223 C HA 0.638 5.098 4.460 -0.000 0.000 0.359 223 C C -1.772 173.075 174.990 -0.237 0.000 1.160 223 C CA -0.401 58.529 59.018 -0.147 0.000 1.232 223 C CB 0.798 28.532 27.740 -0.009 0.000 1.571 223 C HN 0.982 nan 8.230 nan 0.000 0.522 224 V N 5.378 125.196 119.914 -0.161 0.000 2.443 224 V HA 0.401 4.521 4.120 -0.000 0.000 0.293 224 V C -0.482 175.510 176.094 -0.170 0.000 1.021 224 V CA -0.361 61.835 62.300 -0.173 0.000 0.848 224 V CB 1.492 33.260 31.823 -0.092 0.000 0.998 224 V HN 0.670 nan 8.190 nan 0.000 0.424 225 L N 5.509 126.537 121.223 -0.325 0.000 2.382 225 L HA 0.522 4.862 4.340 -0.000 0.000 0.259 225 L C 0.769 177.500 176.870 -0.231 0.000 1.291 225 L CA 0.923 55.360 54.840 -0.671 0.000 1.176 225 L CB -0.477 40.861 42.059 -1.202 0.000 1.373 225 L HN 0.796 nan 8.230 nan 0.000 0.426 226 A N 0.701 123.554 122.820 0.056 0.000 3.521 226 A HA 0.491 4.810 4.320 -0.000 0.000 0.181 226 A C -0.285 177.438 177.584 0.231 0.000 1.386 226 A CA -0.380 51.742 52.037 0.142 0.000 0.873 226 A CB 0.373 19.431 19.000 0.095 0.000 1.634 226 A HN 0.476 nan 8.150 nan 0.000 0.551 227 H N -0.178 118.956 119.070 0.107 0.000 2.525 227 H HA 0.244 4.800 4.556 -0.000 0.000 0.339 227 H C 1.291 176.631 175.328 0.020 0.000 1.109 227 H CA 0.560 56.654 56.048 0.078 0.000 1.352 227 H CB 1.868 31.685 29.762 0.092 0.000 1.461 227 H HN 0.311 nan 8.280 nan 0.000 0.533 228 V N 5.475 125.243 119.914 -0.243 0.000 2.380 228 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 228 V C 1.915 178.050 176.094 0.068 0.000 1.063 228 V CA 2.297 64.514 62.300 -0.139 0.000 1.055 228 V CB -0.266 31.357 31.823 -0.333 0.000 0.657 228 V HN 0.743 nan 8.190 nan 0.000 0.455 229 K N -0.810 119.773 120.400 0.305 0.000 2.148 229 K HA -0.098 4.222 4.320 -0.000 0.000 0.204 229 K C 2.059 178.732 176.600 0.121 0.000 1.050 229 K CA 1.764 58.173 56.287 0.202 0.000 0.942 229 K CB -0.373 32.247 32.500 0.200 0.000 0.724 229 K HN 0.532 nan 8.250 nan 0.000 0.446 230 T N 1.547 116.187 114.554 0.143 0.000 2.777 230 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 230 T C 0.947 175.686 174.700 0.064 0.000 1.040 230 T CA 0.955 63.108 62.100 0.089 0.000 1.141 230 T CB -0.031 68.900 68.868 0.106 0.000 0.868 230 T HN 0.277 nan 8.240 nan 0.000 0.444 237 R N 0.923 121.430 120.500 0.012 0.000 2.307 237 R HA 0.091 4.431 4.340 -0.000 0.000 0.199 237 R C 0.897 177.204 176.300 0.011 0.000 1.000 237 R CA 1.088 57.195 56.100 0.012 0.000 1.023 237 R CB 0.434 30.742 30.300 0.014 0.000 0.908 237 R HN 0.416 nan 8.270 nan 0.000 0.473 238 G N -0.167 108.639 108.800 0.010 0.000 2.184 238 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.206 238 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.206 238 G C 0.079 174.986 174.900 0.012 0.000 0.995 238 G CA -0.182 44.923 45.100 0.009 0.000 0.651 238 G HN 0.446 nan 8.290 nan 0.000 0.511 239 A N 1.529 124.358 122.820 0.015 0.000 2.409 239 A HA 0.691 5.011 4.320 -0.000 0.000 0.267 239 A C -1.315 176.278 177.584 0.015 0.000 1.127 239 A CA -0.753 51.296 52.037 0.020 0.000 0.795 239 A CB 0.355 19.371 19.000 0.026 0.000 1.061 239 A HN 0.251 nan 8.150 nan 0.000 0.502 240 P HA 0.367 nan 4.420 nan 0.000 0.279 240 P C -0.435 176.865 177.300 0.000 0.000 1.239 240 P CA 0.025 63.129 63.100 0.006 0.000 0.789 240 P CB 1.464 33.171 31.700 0.011 0.000 0.933 241 T N 0.663 115.205 114.554 -0.019 0.000 2.933 241 T HA 0.546 4.896 4.350 -0.000 0.000 0.305 241 T C 1.149 175.812 174.700 -0.063 0.000 1.092 241 T CA -0.165 61.912 62.100 -0.038 0.000 1.008 241 T CB 1.100 69.947 68.868 -0.035 0.000 1.102 241 T HN 0.366 nan 8.240 nan 0.000 0.469 242 G N 2.826 111.572 108.800 -0.090 0.000 2.404 242 G HA2 0.266 4.226 3.960 -0.000 0.000 0.213 242 G HA3 0.266 4.226 3.960 -0.000 0.000 0.213 242 G C 0.239 175.050 174.900 -0.149 0.000 1.189 242 G CA 0.520 45.536 45.100 -0.140 0.000 0.796 242 G HN 0.592 nan 8.290 nan 0.000 0.532 243 L N -0.612 120.544 121.223 -0.112 0.000 2.271 243 L HA 0.681 5.021 4.340 -0.000 0.000 0.265 243 L C -1.004 175.847 176.870 -0.032 0.000 1.013 243 L CA -1.181 53.616 54.840 -0.072 0.000 0.820 243 L CB 2.511 44.564 42.059 -0.009 0.000 1.352 243 L HN -0.180 nan 8.230 nan 0.000 0.443 244 V N 0.875 120.762 119.914 -0.044 0.000 2.483 244 V HA 0.350 4.470 4.120 -0.000 0.000 0.297 244 V C -0.783 175.249 176.094 -0.102 0.000 1.027 244 V CA -0.428 61.833 62.300 -0.065 0.000 0.855 244 V CB 1.591 33.351 31.823 -0.106 0.000 0.995 244 V HN 0.458 nan 8.190 nan 0.000 0.424 245 F N 4.127 123.931 119.950 -0.242 0.000 2.399 245 F HA 0.840 5.367 4.527 -0.000 0.000 0.328 245 F C -0.142 175.427 175.800 -0.385 0.000 1.084 245 F CA -0.037 57.727 58.000 -0.392 0.000 1.053 245 F CB 1.734 40.453 39.000 -0.468 0.000 1.209 245 F HN 0.518 nan 8.300 nan 0.000 0.502 246 Q N 2.689 121.622 119.800 -1.446 0.000 2.443 246 Q HA 0.275 4.615 4.340 -0.000 0.000 0.258 246 Q C -1.623 173.650 176.000 -1.211 0.000 0.967 246 Q CA -0.536 54.546 55.803 -1.203 0.000 0.951 246 Q CB 1.896 30.131 28.738 -0.839 0.000 1.459 246 Q HN 0.676 nan 8.270 nan 0.000 0.415 247 S N 3.990 119.072 115.700 -1.030 0.000 2.549 247 S HA 0.677 5.147 4.470 -0.000 0.000 0.279 247 S C 0.380 174.505 174.600 -0.791 0.000 1.321 247 S CA -0.318 57.418 58.200 -0.772 0.000 1.054 247 S CB -0.191 62.611 63.200 -0.664 0.000 0.899 247 S HN 0.560 nan 8.310 nan 0.000 0.497 248 I N -0.865 119.390 120.570 -0.525 0.000 3.206 248 I HA 1.022 5.192 4.170 -0.000 0.000 0.313 248 I C -0.458 175.483 176.117 -0.293 0.000 1.103 248 I CA -1.482 59.637 61.300 -0.303 0.000 0.985 248 I CB 1.955 39.832 38.000 -0.205 0.000 1.240 248 I HN 0.612 nan 8.210 nan 0.000 0.464 249 A N 0.969 123.646 122.820 -0.239 0.000 2.569 249 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 249 A C 0.155 177.595 177.584 -0.239 0.000 1.136 249 A CA -0.265 51.683 52.037 -0.148 0.000 0.710 249 A CB 1.188 20.192 19.000 0.006 0.000 1.303 249 A HN 1.064 nan 8.150 nan 0.000 0.413 250 G N 0.078 108.781 108.800 -0.162 0.000 3.448 250 G HA2 0.453 4.413 3.960 -0.000 0.000 0.261 250 G HA3 0.453 4.413 3.960 -0.000 0.000 0.261 250 G C 0.196 175.015 174.900 -0.135 0.000 1.173 250 G CA 0.820 45.828 45.100 -0.153 0.000 0.835 250 G HN 1.625 nan 8.290 nan 0.000 0.534 251 S N -1.921 113.679 115.700 -0.167 0.000 2.537 251 S HA 0.344 4.814 4.470 -0.000 0.000 0.271 251 S C 0.380 174.867 174.600 -0.188 0.000 1.148 251 S CA -0.505 57.611 58.200 -0.140 0.000 0.868 251 S CB 2.076 65.218 63.200 -0.096 0.000 1.115 251 S HN 0.096 nan 8.310 nan 0.000 0.461 252 E N 1.736 121.839 120.200 -0.162 0.000 2.097 252 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 252 E C 1.755 178.249 176.600 -0.177 0.000 1.000 252 E CA 1.630 57.924 56.400 -0.176 0.000 0.804 252 E CB -0.132 29.499 29.700 -0.116 0.000 0.740 252 E HN 0.706 nan 8.360 nan 0.000 0.454 253 K N -0.293 120.029 120.400 -0.130 0.000 2.001 253 K HA -0.184 4.136 4.320 -0.000 0.000 0.214 253 K C 2.147 178.665 176.600 -0.136 0.000 1.050 253 K CA 1.807 58.024 56.287 -0.117 0.000 0.934 253 K CB -0.578 31.870 32.500 -0.087 0.000 0.718 253 K HN 0.241 nan 8.250 nan 0.000 0.443 254 G N 0.975 109.700 108.800 -0.124 0.000 2.476 254 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 254 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 254 G C 1.343 176.199 174.900 -0.074 0.000 1.164 254 G CA 1.182 46.235 45.100 -0.079 0.000 0.768 254 G HN 0.324 nan 8.290 nan 0.000 0.560 255 N N 0.191 118.727 118.700 -0.272 0.000 2.120 255 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 255 N C 2.396 177.535 175.510 -0.619 0.000 1.024 255 N CA 1.548 54.193 53.050 -0.676 0.000 0.852 255 N CB -0.753 37.180 38.487 -0.923 0.000 1.003 255 N HN 0.239 nan 8.380 nan 0.000 0.424 256 T N 0.978 115.321 114.554 -0.351 0.000 2.708 256 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 256 T C 1.945 176.555 174.700 -0.149 0.000 1.037 256 T CA 1.359 63.328 62.100 -0.219 0.000 1.146 256 T CB -0.384 68.396 68.868 -0.146 0.000 0.865 256 T HN 0.332 nan 8.240 nan 0.000 0.435 257 A N 0.914 123.641 122.820 -0.155 0.000 1.917 257 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 257 A C 1.885 179.372 177.584 -0.162 0.000 1.182 257 A CA 1.529 53.463 52.037 -0.171 0.000 0.633 257 A CB -1.057 17.805 19.000 -0.231 0.000 0.819 257 A HN 0.500 nan 8.150 nan 0.000 0.448 258 F N -0.632 119.258 119.950 -0.101 0.000 2.604 258 F HA 0.248 4.775 4.527 -0.000 0.000 0.298 258 F C 1.848 177.817 175.800 0.282 0.000 1.131 258 F CA 0.999 59.039 58.000 0.067 0.000 1.457 258 F CB -0.082 38.993 39.000 0.124 0.000 1.095 258 F HN 0.417 nan 8.300 nan 0.000 0.574 259 G N 0.248 109.198 108.800 0.250 0.000 2.164 259 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.212 259 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.212 259 G C -0.178 174.973 174.900 0.417 0.000 1.031 259 G CA -0.031 45.250 45.100 0.302 0.000 0.730 259 G HN 0.469 nan 8.290 nan 0.000 0.501 260 F N -1.426 118.623 119.950 0.164 0.000 2.817 260 F HA 0.779 5.305 4.527 -0.000 0.000 0.317 260 F C -0.943 174.886 175.800 0.048 0.000 1.168 260 F CA -0.985 57.078 58.000 0.105 0.000 0.911 260 F CB 0.776 39.817 39.000 0.069 0.000 1.337 260 F HN 0.219 nan 8.300 nan 0.000 0.464 261 D N -0.483 120.070 120.400 0.256 0.000 2.652 261 D HA 0.415 5.055 4.640 -0.000 0.000 0.285 261 D C 0.905 177.439 176.300 0.390 0.000 1.173 261 D CA -0.295 53.813 54.000 0.180 0.000 0.981 261 D CB 0.949 41.801 40.800 0.087 0.000 1.440 261 D HN 0.875 nan 8.370 nan 0.000 0.485 262 G N -0.229 108.811 108.800 0.400 0.000 2.469 262 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.220 262 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.220 262 G C 1.323 176.394 174.900 0.284 0.000 1.136 262 G CA 1.634 47.017 45.100 0.471 0.000 0.759 262 G HN 0.707 nan 8.290 nan 0.000 0.562 263 A N 0.013 122.957 122.820 0.206 0.000 2.067 263 A HA 0.088 4.408 4.320 -0.000 0.000 0.219 263 A C 2.492 180.142 177.584 0.110 0.000 1.158 263 A CA 2.191 54.315 52.037 0.144 0.000 0.661 263 A CB -0.543 18.523 19.000 0.109 0.000 0.801 263 A HN 0.309 nan 8.150 nan 0.000 0.452 264 T N 0.432 115.063 114.554 0.127 0.000 2.812 264 T HA -0.048 4.302 4.350 -0.000 0.000 0.264 264 T C 1.683 176.377 174.700 -0.009 0.000 1.042 264 T CA 1.226 63.383 62.100 0.094 0.000 1.140 264 T CB -0.198 68.778 68.868 0.181 0.000 0.870 264 T HN 0.333 nan 8.240 nan 0.000 0.445 265 I N 1.390 121.901 120.570 -0.098 0.000 2.439 265 I HA -0.000 4.170 4.170 -0.000 0.000 0.251 265 I C 2.507 178.471 176.117 -0.254 0.000 1.139 265 I CA 1.129 62.219 61.300 -0.350 0.000 1.438 265 I CB -1.111 36.375 38.000 -0.856 0.000 1.085 265 I HN 0.226 nan 8.210 nan 0.000 0.427 266 E N 1.401 121.572 120.200 -0.049 0.000 2.107 266 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 266 E C 2.118 178.753 176.600 0.058 0.000 0.982 266 E CA 1.251 57.724 56.400 0.123 0.000 0.809 266 E CB -0.068 29.759 29.700 0.211 0.000 0.756 266 E HN 0.440 nan 8.360 nan 0.000 0.459 267 E N -0.360 119.862 120.200 0.036 0.000 2.038 267 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 267 E C 1.959 178.562 176.600 0.004 0.000 1.000 267 E CA 1.227 57.643 56.400 0.026 0.000 0.803 267 E CB -0.274 29.445 29.700 0.031 0.000 0.750 267 E HN 0.334 nan 8.360 nan 0.000 0.448 268 A N 1.294 124.099 122.820 -0.025 0.000 1.917 268 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 268 A C 2.170 179.729 177.584 -0.042 0.000 1.182 268 A CA 1.859 53.867 52.037 -0.048 0.000 0.633 268 A CB -0.619 18.320 19.000 -0.102 0.000 0.819 268 A HN 0.233 nan 8.150 nan 0.000 0.448 269 R N -0.606 119.876 120.500 -0.029 0.000 2.070 269 R HA -0.160 4.180 4.340 -0.000 0.000 0.233 269 R C 2.416 178.725 176.300 0.015 0.000 1.137 269 R CA 1.877 57.979 56.100 0.004 0.000 0.945 269 R CB -0.351 29.993 30.300 0.074 0.000 0.845 269 R HN 0.677 nan 8.270 nan 0.000 0.430 270 Q N 0.091 119.908 119.800 0.028 0.000 2.226 270 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 270 Q C 2.044 178.050 176.000 0.011 0.000 0.975 270 Q CA 1.117 56.934 55.803 0.024 0.000 0.866 270 Q CB -0.067 28.690 28.738 0.031 0.000 0.915 270 Q HN 0.263 nan 8.270 nan 0.000 0.440 271 L N 0.401 121.626 121.223 0.005 0.000 2.072 271 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 271 L C 2.118 178.983 176.870 -0.008 0.000 1.079 271 L CA 1.895 56.735 54.840 -0.000 0.000 0.752 271 L CB -0.715 41.343 42.059 -0.002 0.000 0.906 271 L HN 0.089 nan 8.230 nan 0.000 0.436 272 A N -0.474 122.336 122.820 -0.016 0.000 1.902 272 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 272 A C 2.256 179.828 177.584 -0.020 0.000 1.181 272 A CA 1.932 53.954 52.037 -0.025 0.000 0.623 272 A CB -0.877 18.099 19.000 -0.040 0.000 0.818 272 A HN 0.499 nan 8.150 nan 0.000 0.443 273 L N -0.774 120.443 121.223 -0.010 0.000 2.141 273 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 273 L C 2.896 179.764 176.870 -0.004 0.000 1.094 273 L CA 1.631 56.469 54.840 -0.004 0.000 0.763 273 L CB -0.392 41.670 42.059 0.006 0.000 0.908 273 L HN 0.615 nan 8.230 nan 0.000 0.437 274 Q N 0.063 119.862 119.800 -0.002 0.000 2.062 274 Q HA -0.153 4.187 4.340 -0.000 0.000 0.196 274 Q C 1.583 177.581 176.000 -0.004 0.000 0.967 274 Q CA 1.958 57.760 55.803 -0.001 0.000 0.832 274 Q CB 0.256 28.995 28.738 0.002 0.000 0.899 274 Q HN 0.513 nan 8.270 nan 0.000 0.442 275 S N -1.711 113.985 115.700 -0.006 0.000 2.960 275 S HA 0.354 4.824 4.470 -0.000 0.000 0.256 275 S C 0.441 175.033 174.600 -0.013 0.000 1.017 275 S CA -0.195 58.001 58.200 -0.007 0.000 1.144 275 S CB 0.740 63.938 63.200 -0.003 0.000 1.109 275 S HN 0.361 nan 8.310 nan 0.000 0.638 276 G N 0.795 109.583 108.800 -0.020 0.000 2.616 276 G HA2 0.555 4.515 3.960 -0.000 0.000 0.268 276 G HA3 0.555 4.515 3.960 -0.000 0.000 0.268 276 G C 0.779 175.659 174.900 -0.033 0.000 1.213 276 G CA -0.252 44.830 45.100 -0.030 0.000 0.926 276 G HN 0.598 nan 8.290 nan 0.000 0.523 277 A N -0.657 122.137 122.820 -0.044 0.000 2.275 277 A HA 0.642 4.962 4.320 -0.000 0.000 0.212 277 A C 1.322 178.865 177.584 -0.068 0.000 1.201 277 A CA 0.929 52.938 52.037 -0.046 0.000 0.843 277 A CB -0.189 18.787 19.000 -0.040 0.000 0.873 277 A HN 1.278 nan 8.150 nan 0.000 0.492 278 A N -0.757 122.010 122.820 -0.087 0.000 2.292 278 A HA 0.517 4.837 4.320 -0.000 0.000 0.319 278 A C 1.171 178.713 177.584 -0.069 0.000 1.206 278 A CA 0.083 52.048 52.037 -0.121 0.000 0.835 278 A CB 0.173 19.058 19.000 -0.193 0.000 1.164 278 A HN 0.164 nan 8.150 nan 0.000 0.505 279 T N 1.822 116.354 114.554 -0.037 0.000 2.778 279 T HA 0.163 4.513 4.350 -0.000 0.000 0.269 279 T C 1.294 176.021 174.700 0.045 0.000 1.050 279 T CA 1.995 64.114 62.100 0.032 0.000 1.137 279 T CB -0.766 68.180 68.868 0.130 0.000 0.860 279 T HN 2.219 nan 8.240 nan 0.000 0.468 280 G N 1.179 110.002 108.800 0.037 0.000 2.741 280 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.222 280 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.222 280 G C -1.974 173.006 174.900 0.133 0.000 1.364 280 G CA -0.222 44.906 45.100 0.046 0.000 0.866 280 G HN 0.185 nan 8.290 nan 0.000 0.555 281 P HA 0.007 nan 4.420 nan 0.000 0.231 281 P C 0.438 177.771 177.300 0.055 0.000 1.168 281 P CA 0.816 63.947 63.100 0.052 0.000 0.779 281 P CB -0.091 31.635 31.700 0.044 0.000 0.844 282 N N 0.844 119.594 118.700 0.083 0.000 2.437 282 N HA 0.277 5.017 4.740 -0.000 0.000 0.243 282 N C 0.062 175.583 175.510 0.018 0.000 1.041 282 N CA -0.427 52.684 53.050 0.102 0.000 0.940 282 N CB 0.994 39.609 38.487 0.213 0.000 1.133 282 N HN -0.030 nan 8.380 nan 0.000 0.506 286 F N 3.309 123.356 119.950 0.163 0.000 2.450 286 F HA 0.687 5.214 4.527 -0.000 0.000 0.328 286 F C 0.294 176.068 175.800 -0.044 0.000 1.068 286 F CA -0.843 57.071 58.000 -0.143 0.000 1.007 286 F CB 1.557 40.551 39.000 -0.010 0.000 1.251 286 F HN 0.432 nan 8.300 nan 0.000 0.492 287 E N 0.286 120.489 120.200 0.005 0.000 2.241 287 E HA 0.395 4.745 4.350 -0.000 0.000 0.263 287 E C -0.878 175.752 176.600 0.051 0.000 0.882 287 E CA -0.455 56.006 56.400 0.102 0.000 0.769 287 E CB 1.570 31.344 29.700 0.123 0.000 1.185 287 E HN 0.796 nan 8.360 nan 0.000 0.415 288 T N 0.625 115.265 114.554 0.144 0.000 2.850 288 T HA 0.915 5.265 4.350 -0.000 0.000 0.269 288 T C 0.567 175.326 174.700 0.098 0.000 1.075 288 T CA -0.220 61.934 62.100 0.091 0.000 0.987 288 T CB 1.233 70.196 68.868 0.158 0.000 1.889 288 T HN 0.782 nan 8.240 nan 0.000 0.584 289 G N 0.190 109.036 108.800 0.077 0.000 2.742 289 G HA2 0.307 4.267 3.960 -0.000 0.000 0.686 289 G HA3 0.307 4.267 3.960 -0.000 0.000 0.686 289 G C -1.228 173.712 174.900 0.067 0.000 1.220 289 G CA -0.810 44.342 45.100 0.085 0.000 0.783 289 G HN 0.746 nan 8.290 nan 0.000 0.646 301 G N 0.641 109.443 108.800 0.003 0.000 2.199 301 G HA2 0.066 4.025 3.960 -0.000 0.000 0.254 301 G HA3 0.066 4.025 3.960 -0.000 0.000 0.254 301 G C 0.025 174.933 174.900 0.012 0.000 0.982 301 G CA 0.440 45.547 45.100 0.011 0.000 0.632 301 G HN 2.128 nan 8.290 nan 0.000 0.529 302 V N 3.557 123.473 119.914 0.004 0.000 2.407 302 V HA 0.429 4.549 4.120 -0.000 0.000 0.278 302 V C 0.642 176.736 176.094 0.000 0.000 1.037 302 V CA -0.661 61.639 62.300 0.001 0.000 0.900 302 V CB 1.495 33.313 31.823 -0.008 0.000 0.983 302 V HN 0.504 nan 8.190 nan 0.000 0.459 303 D N 3.955 124.357 120.400 0.003 0.000 2.382 303 D HA -0.009 4.631 4.640 -0.000 0.000 0.240 303 D C 0.715 177.014 176.300 -0.002 0.000 1.146 303 D CA -0.335 53.667 54.000 0.005 0.000 0.897 303 D CB 1.431 42.235 40.800 0.007 0.000 1.197 303 D HN 0.573 nan 8.370 nan 0.000 0.432 304 Q N 0.474 120.275 119.800 0.003 0.000 2.197 304 Q HA -0.138 4.202 4.340 -0.000 0.000 0.207 304 Q C 2.122 178.118 176.000 -0.008 0.000 0.984 304 Q CA 1.358 57.161 55.803 -0.000 0.000 0.869 304 Q CB 0.033 28.778 28.738 0.012 0.000 0.906 304 Q HN 0.479 nan 8.270 nan 0.000 0.426 305 V N 0.259 120.175 119.914 0.003 0.000 2.283 305 V HA -0.140 3.980 4.120 -0.000 0.000 0.243 305 V C 1.425 177.513 176.094 -0.011 0.000 1.039 305 V CA 1.388 63.695 62.300 0.011 0.000 1.016 305 V CB -0.584 31.257 31.823 0.030 0.000 0.650 305 V HN 0.322 nan 8.190 nan 0.000 0.449 309 A N 1.525 124.155 122.820 -0.317 0.000 1.892 309 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 309 A C 2.049 179.524 177.584 -0.181 0.000 1.188 309 A CA 2.061 53.990 52.037 -0.180 0.000 0.631 309 A CB -0.604 18.393 19.000 -0.005 0.000 0.822 309 A HN 0.248 nan 8.150 nan 0.000 0.447 310 R N -1.112 119.299 120.500 -0.148 0.000 2.152 310 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 310 R C 2.104 178.357 176.300 -0.078 0.000 1.117 310 R CA 1.339 57.391 56.100 -0.079 0.000 0.981 310 R CB -0.725 29.535 30.300 -0.067 0.000 0.870 310 R HN 0.652 nan 8.270 nan 0.000 0.451 311 C N -0.452 118.721 119.300 -0.211 0.000 2.457 311 C HA -0.041 4.419 4.460 -0.000 0.000 0.278 311 C C 2.151 177.158 174.990 0.028 0.000 1.309 311 C CA 0.109 59.044 59.018 -0.138 0.000 1.735 311 C CB -0.796 26.801 27.740 -0.239 0.000 1.992 311 C HN 0.421 nan 8.230 nan 0.000 0.493 312 Y N 1.720 122.050 120.300 0.049 0.000 2.163 312 Y HA 0.051 4.601 4.550 -0.000 0.000 0.288 312 Y C 2.717 178.632 175.900 0.026 0.000 1.136 312 Y CA 1.032 59.156 58.100 0.039 0.000 1.147 312 Y CB -1.766 36.704 38.460 0.018 0.000 0.987 312 Y HN 0.297 nan 8.280 nan 0.000 0.509 313 G N -0.288 108.603 108.800 0.152 0.000 2.469 313 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.219 313 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.219 313 G C 1.721 176.655 174.900 0.057 0.000 1.150 313 G CA 1.076 46.219 45.100 0.072 0.000 0.763 313 G HN 0.403 nan 8.290 nan 0.000 0.561 314 F N 2.302 122.226 119.950 -0.044 0.000 2.075 314 F HA 0.102 4.629 4.527 -0.000 0.000 0.297 314 F C 2.811 178.592 175.800 -0.032 0.000 1.113 314 F CA 1.567 59.543 58.000 -0.040 0.000 1.218 314 F CB -0.416 38.554 39.000 -0.049 0.000 0.984 314 F HN 0.217 nan 8.300 nan 0.000 0.472 315 A N 0.052 122.858 122.820 -0.023 0.000 1.972 315 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 315 A C 2.109 179.723 177.584 0.049 0.000 1.169 315 A CA 1.867 53.824 52.037 -0.133 0.000 0.635 315 A CB -0.820 18.191 19.000 0.019 0.000 0.810 315 A HN 0.401 nan 8.150 nan 0.000 0.446 316 K N 0.546 120.943 120.400 -0.004 0.000 2.074 316 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 316 K C 1.880 178.389 176.600 -0.151 0.000 1.048 316 K CA 2.116 58.385 56.287 -0.029 0.000 0.926 316 K CB -0.286 32.191 32.500 -0.038 0.000 0.713 316 K HN 0.271 nan 8.250 nan 0.000 0.444 317 K N -0.345 119.818 120.400 -0.395 0.000 2.218 317 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 317 K C 0.794 176.955 176.600 -0.733 0.000 1.046 317 K CA 1.485 57.360 56.287 -0.686 0.000 0.933 317 K CB -0.249 31.587 32.500 -1.107 0.000 0.728 317 K HN 0.258 nan 8.250 nan 0.000 0.454 318 F N 1.172 121.087 119.950 -0.058 0.000 2.639 318 F HA 0.235 4.762 4.527 -0.000 0.000 0.300 318 F C -0.296 175.561 175.800 0.095 0.000 1.109 318 F CA -0.779 57.247 58.000 0.044 0.000 1.335 318 F CB -0.119 38.974 39.000 0.155 0.000 1.014 318 F HN -0.092 nan 8.300 nan 0.000 0.537 319 D N 2.066 122.559 120.400 0.155 0.000 2.894 319 D HA -0.166 4.474 4.640 -0.000 0.000 0.216 319 D C -2.373 174.023 176.300 0.161 0.000 1.245 319 D CA 0.330 54.405 54.000 0.125 0.000 0.728 319 D CB -0.575 40.267 40.800 0.070 0.000 0.924 319 D HN 0.190 nan 8.370 nan 0.000 0.395 320 P HA 0.054 nan 4.420 nan 0.000 0.276 320 P C 0.703 178.087 177.300 0.139 0.000 1.252 320 P CA -0.580 62.612 63.100 0.154 0.000 0.802 320 P CB 0.560 32.392 31.700 0.220 0.000 1.035 321 F N 1.071 120.978 119.950 -0.071 0.000 2.293 321 F HA 0.193 4.720 4.527 -0.000 0.000 0.297 321 F C 0.308 176.001 175.800 -0.178 0.000 1.089 321 F CA 1.171 59.091 58.000 -0.133 0.000 1.377 321 F CB 0.209 39.090 39.000 -0.199 0.000 1.051 321 F HN 0.080 nan 8.300 nan 0.000 0.511 322 L N 0.193 121.351 121.223 -0.109 0.000 2.466 322 L HA 0.534 4.874 4.340 -0.000 0.000 0.258 322 L C -1.503 175.505 176.870 0.231 0.000 0.973 322 L CA -1.036 53.730 54.840 -0.123 0.000 0.826 322 L CB 2.549 44.339 42.059 -0.447 0.000 1.372 322 L HN -0.494 nan 8.230 nan 0.000 0.409 323 V N 1.511 121.644 119.914 0.366 0.000 2.568 323 V HA 0.304 4.424 4.120 -0.000 0.000 0.276 323 V C -0.820 175.476 176.094 0.336 0.000 1.002 323 V CA -0.695 61.841 62.300 0.393 0.000 0.879 323 V CB 1.557 33.574 31.823 0.323 0.000 1.040 323 V HN 0.672 nan 8.190 nan 0.000 0.457 324 N N 2.178 121.128 118.700 0.417 0.000 2.419 324 N HA 0.312 5.052 4.740 -0.000 0.000 0.264 324 N C 0.204 175.875 175.510 0.270 0.000 1.031 324 N CA 0.007 53.246 53.050 0.315 0.000 0.951 324 N CB 2.170 40.897 38.487 0.400 0.000 1.101 324 N HN 0.652 nan 8.380 nan 0.000 0.488 325 T N 0.628 115.308 114.554 0.210 0.000 2.788 325 T HA 0.396 4.746 4.350 -0.000 0.000 0.287 325 T C -0.321 174.480 174.700 0.168 0.000 1.007 325 T CA -0.299 61.930 62.100 0.216 0.000 1.005 325 T CB 0.515 69.518 68.868 0.225 0.000 1.012 325 T HN 0.090 nan 8.240 nan 0.000 0.530 326 V N 3.558 123.560 119.914 0.147 0.000 2.525 326 V HA 0.596 4.716 4.120 -0.000 0.000 0.299 326 V C -0.119 176.033 176.094 0.096 0.000 1.034 326 V CA -0.752 61.626 62.300 0.130 0.000 0.863 326 V CB 1.247 33.158 31.823 0.147 0.000 0.999 326 V HN 0.884 nan 8.190 nan 0.000 0.423 327 V N 1.681 121.636 119.914 0.068 0.000 3.001 327 V HA 1.122 5.242 4.120 -0.000 0.000 0.314 327 V C 0.040 176.131 176.094 -0.004 0.000 1.099 327 V CA -0.453 61.852 62.300 0.008 0.000 0.989 327 V CB 2.045 33.838 31.823 -0.050 0.000 1.040 327 V HN 1.032 nan 8.190 nan 0.000 0.434 328 G N 1.004 109.774 108.800 -0.051 0.000 2.701 328 G HA2 0.624 4.584 3.960 -0.000 0.000 0.300 328 G HA3 0.624 4.584 3.960 -0.000 0.000 0.300 328 G C -1.364 173.510 174.900 -0.043 0.000 1.410 328 G CA -0.554 44.554 45.100 0.013 0.000 1.014 328 G HN 0.620 nan 8.290 nan 0.000 0.509 329 F N 1.367 121.443 119.950 0.209 0.000 2.733 329 F HA 0.487 5.014 4.527 -0.000 0.000 0.344 329 F C 1.155 176.987 175.800 0.054 0.000 1.179 329 F CA -0.050 58.102 58.000 0.253 0.000 1.316 329 F CB -0.048 39.109 39.000 0.261 0.000 1.577 329 F HN 0.499 nan 8.300 nan 0.000 0.591 330 I N -0.671 119.884 120.570 -0.025 0.000 2.769 330 I HA 0.986 5.156 4.170 -0.000 0.000 0.298 330 I C 0.204 176.069 176.117 -0.420 0.000 1.128 330 I CA -0.494 60.704 61.300 -0.170 0.000 1.031 330 I CB 1.463 39.456 38.000 -0.011 0.000 1.235 330 I HN 0.341 nan 8.210 nan 0.000 0.423 331 G N 2.890 111.421 108.800 -0.447 0.000 2.320 331 G HA2 0.566 4.526 3.960 -0.000 0.000 0.296 331 G HA3 0.566 4.526 3.960 -0.000 0.000 0.296 331 G C -2.419 172.368 174.900 -0.190 0.000 1.306 331 G CA 0.434 45.325 45.100 -0.349 0.000 0.836 331 G HN 0.870 nan 8.290 nan 0.000 0.517 332 P HA 0.151 nan 4.420 nan 0.000 0.227 332 P C 1.359 178.684 177.300 0.042 0.000 1.145 332 P CA 2.773 65.880 63.100 0.012 0.000 0.769 332 P CB -0.159 31.572 31.700 0.051 0.000 0.769 333 E N -3.729 116.505 120.200 0.058 0.000 4.807 333 E HA -0.431 3.919 4.350 -0.000 0.000 0.171 333 E C 1.855 178.559 176.600 0.172 0.000 1.266 333 E CA 2.439 58.919 56.400 0.133 0.000 2.327 333 E CB -2.751 26.990 29.700 0.068 0.000 1.829 333 E HN 0.429 nan 8.360 nan 0.000 0.414 334 Y N -0.750 119.618 120.300 0.113 0.000 2.420 334 Y HA 0.604 5.154 4.550 -0.000 0.000 0.292 334 Y C 3.316 179.275 175.900 0.099 0.000 1.119 334 Y CA 3.305 61.460 58.100 0.092 0.000 1.229 334 Y CB -0.180 38.316 38.460 0.061 0.000 1.026 334 Y HN 1.680 nan 8.280 nan 0.000 0.554 335 L N -1.439 119.856 121.223 0.120 0.000 2.640 335 L HA 0.521 4.861 4.340 -0.000 0.000 0.230 335 L C 0.397 177.361 176.870 0.157 0.000 1.123 335 L CA 0.151 55.058 54.840 0.111 0.000 0.900 335 L CB -1.252 40.860 42.059 0.088 0.000 1.146 335 L HN 0.766 nan 8.230 nan 0.000 0.484 336 Y N -0.310 120.014 120.300 0.041 0.000 2.487 336 Y HA 0.732 5.282 4.550 -0.000 0.000 0.337 336 Y C -1.050 174.885 175.900 0.060 0.000 1.076 336 Y CA -1.570 56.560 58.100 0.049 0.000 1.115 336 Y CB 1.579 40.074 38.460 0.058 0.000 1.235 336 Y HN 0.218 nan 8.280 nan 0.000 0.468 337 D N 1.540 121.534 120.400 -0.676 0.000 2.859 337 D HA 0.127 4.767 4.640 -0.000 0.000 0.223 337 D C 0.288 176.153 176.300 -0.725 0.000 1.218 337 D CA 0.185 53.848 54.000 -0.562 0.000 0.850 337 D CB 2.430 43.104 40.800 -0.210 0.000 1.656 337 D HN 0.706 nan 8.370 nan 0.000 0.484 338 S N 3.223 118.671 115.700 -0.420 0.000 2.400 338 S HA -0.289 4.181 4.470 -0.000 0.000 0.232 338 S C 1.694 176.325 174.600 0.051 0.000 1.025 338 S CA 1.614 59.804 58.200 -0.016 0.000 0.993 338 S CB -0.420 62.868 63.200 0.147 0.000 0.808 338 S HN 0.674 nan 8.310 nan 0.000 0.478 339 K N 1.456 121.835 120.400 -0.035 0.000 2.160 339 K HA -0.208 4.112 4.320 -0.000 0.000 0.206 339 K C 2.202 178.788 176.600 -0.022 0.000 1.047 339 K CA 1.728 58.011 56.287 -0.007 0.000 0.930 339 K CB -0.507 31.979 32.500 -0.024 0.000 0.720 339 K HN 0.492 nan 8.250 nan 0.000 0.450 340 Q N 0.838 120.593 119.800 -0.075 0.000 2.119 340 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 340 Q C 2.251 178.212 176.000 -0.064 0.000 0.972 340 Q CA 1.471 57.239 55.803 -0.059 0.000 0.847 340 Q CB -0.033 28.668 28.738 -0.062 0.000 0.903 340 Q HN 0.193 nan 8.270 nan 0.000 0.433 341 V N 0.838 120.677 119.914 -0.125 0.000 2.379 341 V HA -0.227 3.893 4.120 -0.000 0.000 0.245 341 V C 2.095 178.088 176.094 -0.169 0.000 1.044 341 V CA 1.376 63.508 62.300 -0.281 0.000 1.036 341 V CB -0.383 30.913 31.823 -0.878 0.000 0.664 341 V HN 0.334 nan 8.190 nan 0.000 0.453 342 I N 0.145 120.709 120.570 -0.010 0.000 2.142 342 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 342 I C 2.784 178.921 176.117 0.033 0.000 1.078 342 I CA 1.796 63.140 61.300 0.073 0.000 1.343 342 I CB -0.393 37.679 38.000 0.119 0.000 1.046 342 I HN 0.280 nan 8.210 nan 0.000 0.405 343 R N 1.983 122.493 120.500 0.018 0.000 2.083 343 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 343 R C 2.125 178.443 176.300 0.029 0.000 1.137 343 R CA 2.151 58.263 56.100 0.020 0.000 0.951 343 R CB -1.026 29.279 30.300 0.008 0.000 0.851 343 R HN 0.332 nan 8.270 nan 0.000 0.434 344 A N -0.273 122.557 122.820 0.016 0.000 1.940 344 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 344 A C 2.429 180.048 177.584 0.058 0.000 1.176 344 A CA 1.720 53.778 52.037 0.035 0.000 0.631 344 A CB -1.375 17.633 19.000 0.014 0.000 0.814 344 A HN 0.572 nan 8.150 nan 0.000 0.446 345 G N -0.283 108.540 108.800 0.037 0.000 2.402 345 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 345 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 345 G C 1.550 176.502 174.900 0.087 0.000 1.162 345 G CA 0.950 46.081 45.100 0.052 0.000 0.777 345 G HN 0.429 nan 8.290 nan 0.000 0.539 346 L N 0.013 121.285 121.223 0.082 0.000 2.046 346 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 346 L C 2.896 179.867 176.870 0.168 0.000 1.077 346 L CA 1.221 56.130 54.840 0.114 0.000 0.747 346 L CB -0.444 41.661 42.059 0.075 0.000 0.896 346 L HN 0.295 nan 8.230 nan 0.000 0.432 347 E N 0.159 120.441 120.200 0.137 0.000 2.031 347 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 347 E C 1.814 178.554 176.600 0.233 0.000 0.994 347 E CA 1.546 58.048 56.400 0.170 0.000 0.800 347 E CB -0.075 29.699 29.700 0.123 0.000 0.752 347 E HN 0.441 nan 8.360 nan 0.000 0.447 348 D N -0.342 120.185 120.400 0.212 0.000 2.133 348 D HA -0.201 4.439 4.640 -0.000 0.000 0.195 348 D C 1.785 178.160 176.300 0.125 0.000 0.997 348 D CA 1.114 55.271 54.000 0.262 0.000 0.840 348 D CB -0.486 40.465 40.800 0.251 0.000 0.947 348 D HN 0.309 nan 8.370 nan 0.000 0.452 349 H N -0.685 118.397 119.070 0.020 0.000 2.321 349 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 349 H C 0.990 176.301 175.328 -0.028 0.000 1.087 349 H CA 0.493 56.501 56.048 -0.067 0.000 1.319 349 H CB -0.307 29.428 29.762 -0.046 0.000 1.379 349 H HN 0.102 nan 8.280 nan 0.000 0.501 353 K N 0.364 120.477 120.400 -0.477 0.000 2.063 353 K HA 0.013 4.333 4.320 -0.000 0.000 0.208 353 K C 2.389 178.763 176.600 -0.377 0.000 1.048 353 K CA 1.363 57.398 56.287 -0.422 0.000 0.928 353 K CB -0.426 31.759 32.500 -0.525 0.000 0.713 353 K HN 0.346 nan 8.250 nan 0.000 0.442 354 L N 1.421 122.331 121.223 -0.523 0.000 2.141 354 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 354 L C 1.906 178.647 176.870 -0.216 0.000 1.094 354 L CA 1.844 56.424 54.840 -0.432 0.000 0.763 354 L CB -0.819 40.850 42.059 -0.650 0.000 0.908 354 L HN 0.103 nan 8.230 nan 0.000 0.437 355 T N -0.330 114.116 114.554 -0.179 0.000 2.915 355 T HA 0.108 4.458 4.350 -0.000 0.000 0.269 355 T C 1.290 175.943 174.700 -0.078 0.000 1.071 355 T CA 1.098 63.150 62.100 -0.080 0.000 1.132 355 T CB -0.428 68.437 68.868 -0.006 0.000 0.878 355 T HN 0.653 nan 8.240 nan 0.000 0.479 356 G N 1.670 110.403 108.800 -0.112 0.000 2.135 356 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.183 356 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.183 356 G C 0.006 174.871 174.900 -0.059 0.000 1.004 356 G CA -0.094 44.957 45.100 -0.081 0.000 0.677 356 G HN 0.702 nan 8.290 nan 0.000 0.512 357 I N -1.618 118.905 120.570 -0.078 0.000 2.562 357 I HA 0.847 5.017 4.170 -0.000 0.000 0.301 357 I C 0.757 176.847 176.117 -0.045 0.000 1.003 357 I CA -0.806 60.476 61.300 -0.030 0.000 1.127 357 I CB 1.793 39.801 38.000 0.015 0.000 1.304 357 I HN 0.098 nan 8.210 nan 0.000 0.446 361 C N 0.731 119.890 119.300 -0.234 0.000 2.716 361 C HA 0.658 5.118 4.460 -0.000 0.000 0.366 361 C C -1.659 173.359 174.990 0.046 0.000 1.073 361 C CA -0.906 58.089 59.018 -0.039 0.000 1.260 361 C CB 0.533 28.242 27.740 -0.052 0.000 1.755 361 C HN 0.661 nan 8.230 nan 0.000 0.475 362 D N 3.697 124.159 120.400 0.104 0.000 2.198 362 D HA 0.518 5.158 4.640 -0.000 0.000 0.245 362 D C -0.427 175.947 176.300 0.123 0.000 1.079 362 D CA 0.113 54.191 54.000 0.129 0.000 0.854 362 D CB 1.977 42.870 40.800 0.155 0.000 1.148 362 D HN 0.404 nan 8.370 nan 0.000 0.456 363 V N 2.503 122.504 119.914 0.146 0.000 2.378 363 V HA 0.310 4.430 4.120 -0.000 0.000 0.288 363 V C 0.175 176.426 176.094 0.262 0.000 1.016 363 V CA -0.874 61.538 62.300 0.188 0.000 0.840 363 V CB 1.344 33.305 31.823 0.230 0.000 0.994 363 V HN 0.640 nan 8.190 nan 0.000 0.431 364 C N 5.590 125.031 119.300 0.235 0.000 2.370 364 C HA 0.878 5.338 4.460 -0.000 0.000 0.354 364 C C -0.319 174.915 174.990 0.406 0.000 1.218 364 C CA -0.587 58.551 59.018 0.200 0.000 2.154 364 C CB 0.134 27.983 27.740 0.181 0.000 2.391 364 C HN 0.935 nan 8.230 nan 0.000 0.540 365 Y N -1.567 118.787 120.300 0.090 0.000 2.592 365 Y HA 0.508 5.058 4.550 -0.000 0.000 0.334 365 Y C -0.390 175.552 175.900 0.069 0.000 1.136 365 Y CA -1.113 57.075 58.100 0.146 0.000 1.042 365 Y CB -0.107 38.436 38.460 0.139 0.000 1.325 365 Y HN 0.448 nan 8.280 nan 0.000 0.457 366 T N 3.311 117.932 114.554 0.113 0.000 2.750 366 T HA 0.090 4.440 4.350 -0.000 0.000 0.286 366 T C -0.225 174.416 174.700 -0.097 0.000 0.911 366 T CA 0.137 62.229 62.100 -0.014 0.000 1.130 366 T CB -0.668 68.255 68.868 0.092 0.000 0.873 366 T HN 0.582 nan 8.240 nan 0.000 0.536 367 N N 3.839 122.310 118.700 -0.381 0.000 2.801 367 N HA 0.206 4.946 4.740 -0.000 0.000 0.235 367 N C -0.601 174.658 175.510 -0.418 0.000 1.069 367 N CA -0.308 52.545 53.050 -0.328 0.000 0.946 367 N CB 0.070 38.280 38.487 -0.461 0.000 1.212 367 N HN 0.651 nan 8.380 nan 0.000 0.509 371 A N 0.920 123.743 122.820 0.005 0.000 2.235 371 A HA 0.085 4.404 4.320 -0.000 0.000 0.208 371 A C 1.298 178.864 177.584 -0.029 0.000 1.172 371 A CA 1.530 53.556 52.037 -0.018 0.000 0.786 371 A CB -0.391 18.605 19.000 -0.006 0.000 0.804 371 A HN 0.549 nan 8.150 nan 0.000 0.479 372 D N -0.153 120.256 120.400 0.014 0.000 2.277 372 D HA -0.092 4.548 4.640 -0.000 0.000 0.208 372 D C 1.773 177.997 176.300 -0.127 0.000 0.962 372 D CA 0.829 54.853 54.000 0.039 0.000 0.865 372 D CB -0.165 40.753 40.800 0.197 0.000 0.939 372 D HN 0.599 nan 8.370 nan 0.000 0.510 373 Q N 0.268 119.946 119.800 -0.204 0.000 2.369 373 Q HA -0.025 4.315 4.340 -0.000 0.000 0.206 373 Q C 1.453 177.261 176.000 -0.320 0.000 0.963 373 Q CA 0.280 55.835 55.803 -0.413 0.000 0.894 373 Q CB 0.108 28.688 28.738 -0.264 0.000 0.965 373 Q HN 0.195 nan 8.270 nan 0.000 0.475 374 N N 1.248 119.811 118.700 -0.229 0.000 2.205 374 N HA -0.154 4.586 4.740 -0.000 0.000 0.186 374 N C 1.088 176.433 175.510 -0.275 0.000 1.015 374 N CA 1.191 54.123 53.050 -0.196 0.000 0.862 374 N CB -0.130 38.277 38.487 -0.133 0.000 0.986 374 N HN 0.315 nan 8.380 nan 0.000 0.429 375 D N 0.299 120.432 120.400 -0.446 0.000 2.144 375 D HA -0.051 4.589 4.640 -0.000 0.000 0.200 375 D C 1.982 177.848 176.300 -0.723 0.000 0.978 375 D CA 0.616 54.142 54.000 -0.790 0.000 0.833 375 D CB 0.039 39.977 40.800 -1.437 0.000 0.961 375 D HN 0.045 nan 8.370 nan 0.000 0.470 376 V N 1.570 121.156 119.914 -0.546 0.000 2.358 376 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 376 V C 2.273 178.298 176.094 -0.115 0.000 1.047 376 V CA 1.609 63.783 62.300 -0.210 0.000 1.035 376 V CB -0.467 31.126 31.823 -0.382 0.000 0.658 376 V HN 0.139 nan 8.190 nan 0.000 0.452 377 E N 0.174 120.274 120.200 -0.166 0.000 2.106 377 E HA -0.188 4.162 4.350 -0.000 0.000 0.192 377 E C 2.126 178.695 176.600 -0.052 0.000 0.984 377 E CA 1.194 57.537 56.400 -0.096 0.000 0.806 377 E CB -0.198 29.440 29.700 -0.103 0.000 0.750 377 E HN 0.572 nan 8.360 nan 0.000 0.458 378 N N 0.997 119.657 118.700 -0.068 0.000 2.025 378 N HA -0.179 4.561 4.740 -0.000 0.000 0.194 378 N C 1.849 177.378 175.510 0.031 0.000 1.044 378 N CA 0.845 53.883 53.050 -0.019 0.000 0.851 378 N CB -0.558 37.909 38.487 -0.034 0.000 1.036 378 N HN 0.088 nan 8.380 nan 0.000 0.422 379 L N 1.412 122.683 121.223 0.080 0.000 2.012 379 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 379 L C 2.064 178.962 176.870 0.048 0.000 1.073 379 L CA 1.661 56.567 54.840 0.110 0.000 0.748 379 L CB -1.071 41.122 42.059 0.223 0.000 0.891 379 L HN 0.051 nan 8.230 nan 0.000 0.431 380 S N -1.166 114.555 115.700 0.036 0.000 2.387 380 S HA -0.178 4.292 4.470 -0.000 0.000 0.230 380 S C 1.962 176.544 174.600 -0.030 0.000 1.035 380 S CA 1.465 59.667 58.200 0.004 0.000 1.014 380 S CB -0.507 62.692 63.200 -0.003 0.000 0.836 380 S HN 0.370 nan 8.310 nan 0.000 0.466 381 V N 1.763 121.685 119.914 0.014 0.000 2.407 381 V HA -0.061 4.059 4.120 -0.000 0.000 0.245 381 V C 2.142 178.270 176.094 0.057 0.000 1.041 381 V CA 1.239 63.594 62.300 0.091 0.000 1.040 381 V CB -0.666 31.237 31.823 0.134 0.000 0.671 381 V HN 0.399 nan 8.190 nan 0.000 0.455 382 L N -0.640 120.604 121.223 0.036 0.000 2.012 382 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 382 L C 2.418 179.261 176.870 -0.045 0.000 1.073 382 L CA 1.609 56.463 54.840 0.022 0.000 0.748 382 L CB -0.577 41.502 42.059 0.033 0.000 0.891 382 L HN 0.283 nan 8.230 nan 0.000 0.431 383 L N -0.878 120.292 121.223 -0.088 0.000 2.083 383 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 383 L C 2.566 179.273 176.870 -0.270 0.000 1.083 383 L CA 1.375 56.094 54.840 -0.202 0.000 0.752 383 L CB -0.689 41.251 42.059 -0.199 0.000 0.899 383 L HN 0.286 nan 8.230 nan 0.000 0.433 384 T N -0.376 114.008 114.554 -0.285 0.000 2.904 384 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 384 T C 1.888 176.207 174.700 -0.636 0.000 1.059 384 T CA 1.065 62.877 62.100 -0.480 0.000 1.137 384 T CB -0.095 68.302 68.868 -0.786 0.000 0.879 384 T HN 0.419 nan 8.240 nan 0.000 0.467 385 A N 0.960 123.501 122.820 -0.465 0.000 2.119 385 A HA 0.396 4.716 4.320 -0.000 0.000 0.217 385 A C 2.311 179.859 177.584 -0.060 0.000 1.153 385 A CA 1.224 53.157 52.037 -0.173 0.000 0.692 385 A CB -0.501 18.554 19.000 0.092 0.000 0.799 385 A HN 0.474 nan 8.150 nan 0.000 0.458 386 A N -2.035 120.738 122.820 -0.078 0.000 2.238 386 A HA 0.446 4.766 4.320 -0.000 0.000 0.210 386 A C 1.627 179.259 177.584 0.081 0.000 1.179 386 A CA 1.100 53.155 52.037 0.030 0.000 0.827 386 A CB -0.496 18.542 19.000 0.064 0.000 0.856 386 A HN 1.726 nan 8.150 nan 0.000 0.488 387 G N -1.716 107.065 108.800 -0.032 0.000 2.159 387 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.227 387 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.227 387 G C 0.340 175.253 174.900 0.022 0.000 0.986 387 G CA 0.008 45.121 45.100 0.022 0.000 0.651 387 G HN 1.056 nan 8.290 nan 0.000 0.523 388 C N 1.035 120.214 119.300 -0.202 0.000 2.651 388 C HA 0.491 4.951 4.460 -0.000 0.000 0.410 388 C C 1.674 176.584 174.990 -0.134 0.000 1.372 388 C CA 0.528 59.359 59.018 -0.312 0.000 1.707 388 C CB -0.950 26.369 27.740 -0.702 0.000 2.501 388 C HN 0.481 nan 8.230 nan 0.000 0.598 389 N N 2.977 121.567 118.700 -0.182 0.000 2.336 389 N HA 0.267 5.007 4.740 -0.000 0.000 0.189 389 N C -0.824 174.392 175.510 -0.490 0.000 1.113 389 N CA 0.301 53.234 53.050 -0.195 0.000 0.858 389 N CB 0.129 38.624 38.487 0.014 0.000 0.970 389 N HN 0.728 nan 8.380 nan 0.000 0.471 390 F N -1.127 118.401 119.950 -0.704 0.000 2.639 390 F HA 0.604 5.131 4.527 -0.000 0.000 0.320 390 F C -1.257 174.350 175.800 -0.322 0.000 1.128 390 F CA -1.581 55.984 58.000 -0.725 0.000 1.037 390 F CB 0.555 39.266 39.000 -0.482 0.000 1.288 390 F HN -0.322 nan 8.300 nan 0.000 0.463 394 I N 3.239 123.927 120.570 0.196 0.000 2.420 394 I HA 0.327 4.497 4.170 -0.000 0.000 0.282 394 I C -2.278 173.582 176.117 -0.428 0.000 1.019 394 I CA -2.279 58.968 61.300 -0.088 0.000 1.130 394 I CB 2.735 40.643 38.000 -0.153 0.000 1.262 394 I HN 0.174 nan 8.210 nan 0.000 0.454 395 P HA 0.275 nan 4.420 nan 0.000 0.281 395 P C -1.092 175.844 177.300 -0.607 0.000 1.252 395 P CA 0.113 62.688 63.100 -0.876 0.000 0.778 395 P CB 0.639 32.026 31.700 -0.521 0.000 0.895 396 H N 0.409 119.224 119.070 -0.426 0.000 2.797 396 H HA 0.777 5.333 4.556 -0.000 0.000 0.372 396 H C 0.259 175.415 175.328 -0.287 0.000 1.168 396 H CA -0.777 55.124 56.048 -0.246 0.000 1.163 396 H CB 2.198 31.872 29.762 -0.147 0.000 1.778 396 H HN 0.780 nan 8.280 nan 0.000 0.551 397 G N -0.903 107.874 108.800 -0.039 0.000 2.326 397 G HA2 0.138 4.098 3.960 -0.000 0.000 0.413 397 G HA3 0.138 4.098 3.960 -0.000 0.000 0.413 397 G C 0.178 175.098 174.900 0.035 0.000 1.444 397 G CA -0.064 44.981 45.100 -0.092 0.000 1.002 397 G HN 0.672 nan 8.290 nan 0.000 0.649 398 D N -0.816 119.701 120.400 0.195 0.000 2.311 398 D HA 0.024 4.664 4.640 -0.000 0.000 0.212 398 D C 1.009 177.369 176.300 0.100 0.000 0.972 398 D CA 1.693 55.772 54.000 0.132 0.000 0.887 398 D CB 0.028 40.901 40.800 0.121 0.000 0.915 398 D HN 0.601 nan 8.370 nan 0.000 0.497 399 D N -0.507 119.966 120.400 0.122 0.000 2.522 399 D HA 0.428 5.068 4.640 -0.000 0.000 0.218 399 D C 0.696 177.002 176.300 0.009 0.000 1.149 399 D CA -0.042 53.999 54.000 0.068 0.000 0.981 399 D CB 0.118 40.989 40.800 0.119 0.000 1.041 399 D HN 0.490 nan 8.370 nan 0.000 0.518 403 N N -0.036 118.643 118.700 -0.035 0.000 2.137 403 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 403 N C 1.619 177.121 175.510 -0.012 0.000 1.017 403 N CA 2.194 55.205 53.050 -0.064 0.000 0.859 403 N CB -0.512 37.936 38.487 -0.064 0.000 1.002 403 N HN 0.675 nan 8.380 nan 0.000 0.428 404 Y N 1.194 121.444 120.300 -0.082 0.000 2.314 404 Y HA -0.100 4.450 4.550 -0.000 0.000 0.293 404 Y C 2.597 178.461 175.900 -0.061 0.000 1.129 404 Y CA 2.060 60.124 58.100 -0.060 0.000 1.201 404 Y CB -0.577 37.844 38.460 -0.065 0.000 0.999 404 Y HN 0.191 nan 8.280 nan 0.000 0.541 405 Q N -0.094 119.586 119.800 -0.200 0.000 2.137 405 Q HA 0.036 4.376 4.340 -0.000 0.000 0.198 405 Q C 1.415 177.266 176.000 -0.249 0.000 0.960 405 Q CA 1.429 57.073 55.803 -0.264 0.000 0.847 405 Q CB -1.469 27.212 28.738 -0.095 0.000 0.915 405 Q HN 0.434 nan 8.270 nan 0.000 0.448 406 T N 1.485 115.939 114.554 -0.167 0.000 3.416 406 T HA 0.177 4.527 4.350 -0.000 0.000 0.247 406 T C 0.888 175.467 174.700 -0.203 0.000 0.973 406 T CA 0.566 62.586 62.100 -0.134 0.000 1.166 406 T CB -0.022 68.817 68.868 -0.049 0.000 1.040 406 T HN 0.530 nan 8.240 nan 0.000 0.746 407 T N 2.075 116.419 114.554 -0.349 0.000 3.035 407 T HA 0.271 4.621 4.350 -0.000 0.000 0.259 407 T C 1.974 176.342 174.700 -0.552 0.000 1.078 407 T CA 1.154 62.873 62.100 -0.636 0.000 1.132 407 T CB -0.417 67.821 68.868 -1.050 0.000 0.900 407 T HN 0.849 nan 8.240 nan 0.000 0.480 408 G N 0.148 108.770 108.800 -0.297 0.000 2.189 408 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.267 408 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.267 408 G C 0.696 175.597 174.900 0.001 0.000 0.975 408 G CA 0.813 45.854 45.100 -0.099 0.000 0.644 408 G HN 0.544 nan 8.290 nan 0.000 0.537 409 Y N -0.211 119.994 120.300 -0.159 0.000 2.163 409 Y HA -0.021 4.529 4.550 -0.000 0.000 0.288 409 Y C 2.520 178.193 175.900 -0.379 0.000 1.136 409 Y CA 1.154 59.106 58.100 -0.247 0.000 1.147 409 Y CB -1.102 37.141 38.460 -0.362 0.000 0.987 409 Y HN 0.583 nan 8.280 nan 0.000 0.509 410 H N 0.674 119.465 119.070 -0.465 0.000 2.389 410 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 410 H C 1.301 176.573 175.328 -0.094 0.000 1.081 410 H CA 1.788 57.632 56.048 -0.340 0.000 1.345 410 H CB 0.330 29.919 29.762 -0.287 0.000 1.393 410 H HN 0.287 nan 8.280 nan 0.000 0.520 411 E N -0.300 119.867 120.200 -0.055 0.000 2.153 411 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 411 E C 2.286 178.838 176.600 -0.081 0.000 0.988 411 E CA 1.519 57.882 56.400 -0.061 0.000 0.811 411 E CB -0.218 29.471 29.700 -0.019 0.000 0.746 411 E HN 0.378 nan 8.360 nan 0.000 0.466 412 T N 0.099 114.637 114.554 -0.026 0.000 2.812 412 T HA -0.056 4.294 4.350 -0.000 0.000 0.264 412 T C 1.914 176.602 174.700 -0.020 0.000 1.042 412 T CA 1.136 63.243 62.100 0.012 0.000 1.140 412 T CB -0.285 68.667 68.868 0.140 0.000 0.870 412 T HN 0.280 nan 8.240 nan 0.000 0.445 413 A N 1.215 124.030 122.820 -0.007 0.000 1.978 413 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 413 A C 2.479 180.018 177.584 -0.075 0.000 1.170 413 A CA 2.010 54.053 52.037 0.011 0.000 0.636 413 A CB -1.079 17.977 19.000 0.093 0.000 0.810 413 A HN 0.479 nan 8.150 nan 0.000 0.448 414 T N -0.206 114.241 114.554 -0.178 0.000 2.857 414 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 414 T C 1.790 176.428 174.700 -0.104 0.000 1.048 414 T CA 1.251 63.252 62.100 -0.166 0.000 1.139 414 T CB -0.274 68.462 68.868 -0.221 0.000 0.874 414 T HN 0.313 nan 8.240 nan 0.000 0.455 415 L N 1.389 122.542 121.223 -0.116 0.000 2.083 415 L HA 0.003 4.342 4.340 -0.000 0.000 0.209 415 L C 2.431 179.244 176.870 -0.095 0.000 1.083 415 L CA 1.643 56.412 54.840 -0.118 0.000 0.752 415 L CB -0.368 41.537 42.059 -0.258 0.000 0.899 415 L HN 0.056 nan 8.230 nan 0.000 0.433 416 R N -0.576 119.849 120.500 -0.125 0.000 2.075 416 R HA -0.178 4.162 4.340 -0.000 0.000 0.232 416 R C 2.229 178.549 176.300 0.032 0.000 1.126 416 R CA 1.597 57.675 56.100 -0.037 0.000 0.963 416 R CB -0.407 29.913 30.300 0.032 0.000 0.858 416 R HN 0.516 nan 8.270 nan 0.000 0.435 417 E N 0.864 121.066 120.200 0.003 0.000 2.204 417 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 417 E C 1.889 178.466 176.600 -0.038 0.000 0.989 417 E CA 0.495 56.893 56.400 -0.002 0.000 0.824 417 E CB 0.077 29.769 29.700 -0.014 0.000 0.756 417 E HN 0.077 nan 8.360 nan 0.000 0.477 418 L N -0.283 120.896 121.223 -0.073 0.000 2.131 418 L HA -0.085 4.255 4.340 -0.000 0.000 0.210 418 L C 1.254 177.901 176.870 -0.372 0.000 1.092 418 L CA 1.704 56.409 54.840 -0.226 0.000 0.759 418 L CB -0.181 41.714 42.059 -0.272 0.000 0.903 418 L HN 0.128 nan 8.230 nan 0.000 0.435 419 F N -0.386 119.525 119.950 -0.065 0.000 2.678 419 F HA 0.424 4.951 4.527 -0.000 0.000 0.305 419 F C 1.681 177.473 175.800 -0.015 0.000 1.090 419 F CA 0.282 58.257 58.000 -0.042 0.000 1.272 419 F CB -0.053 38.911 39.000 -0.059 0.000 1.060 419 F HN 0.108 nan 8.300 nan 0.000 0.576 420 G N 1.798 110.666 108.800 0.113 0.000 2.246 420 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.273 420 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.273 420 G C -0.098 174.869 174.900 0.111 0.000 1.055 420 G CA -0.042 45.110 45.100 0.087 0.000 0.851 420 G HN 0.285 nan 8.290 nan 0.000 0.500 421 L N -1.246 120.054 121.223 0.128 0.000 2.352 421 L HA 0.754 5.094 4.340 -0.000 0.000 0.269 421 L C 0.666 177.618 176.870 0.137 0.000 1.034 421 L CA -0.904 54.019 54.840 0.138 0.000 0.806 421 L CB 1.474 43.631 42.059 0.163 0.000 1.244 421 L HN 0.085 nan 8.230 nan 0.000 0.447 422 K N 1.011 121.500 120.400 0.148 0.000 2.400 422 K HA 0.561 4.881 4.320 -0.000 0.000 0.246 422 K C -2.605 174.095 176.600 0.167 0.000 0.995 422 K CA -1.826 54.554 56.287 0.155 0.000 0.840 422 K CB 1.875 34.458 32.500 0.137 0.000 1.293 422 K HN 0.207 nan 8.250 nan 0.000 0.445 423 P HA 0.097 nan 4.420 nan 0.000 0.275 423 P C -0.204 177.173 177.300 0.128 0.000 1.270 423 P CA -0.352 62.825 63.100 0.128 0.000 0.791 423 P CB 0.296 32.111 31.700 0.191 0.000 1.089 424 I N 0.326 120.935 120.570 0.065 0.000 2.845 424 I HA -0.155 4.015 4.170 -0.000 0.000 0.296 424 I C 2.009 178.224 176.117 0.164 0.000 1.216 424 I CA 0.229 61.580 61.300 0.086 0.000 1.438 424 I CB 0.097 38.122 38.000 0.041 0.000 1.342 424 I HN 0.399 nan 8.210 nan 0.000 0.577 425 K N 5.152 125.631 120.400 0.132 0.000 2.049 425 K HA -0.281 4.039 4.320 -0.000 0.000 0.219 425 K C 1.570 178.267 176.600 0.162 0.000 1.056 425 K CA 2.230 58.598 56.287 0.134 0.000 0.946 425 K CB -0.115 32.448 32.500 0.104 0.000 0.723 425 K HN 0.596 nan 8.250 nan 0.000 0.453 426 E N -1.023 119.273 120.200 0.160 0.000 2.153 426 E HA -0.079 4.271 4.350 -0.000 0.000 0.194 426 E C 1.834 178.569 176.600 0.226 0.000 0.988 426 E CA 1.208 57.706 56.400 0.162 0.000 0.811 426 E CB -0.315 29.461 29.700 0.126 0.000 0.746 426 E HN 0.398 nan 8.360 nan 0.000 0.466 427 F N 1.094 121.111 119.950 0.112 0.000 2.163 427 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 427 F C 1.926 177.881 175.800 0.259 0.000 1.094 427 F CA 1.588 59.685 58.000 0.162 0.000 1.290 427 F CB -0.090 38.956 39.000 0.078 0.000 1.017 427 F HN -0.042 nan 8.300 nan 0.000 0.483 428 D N -0.319 120.332 120.400 0.419 0.000 2.149 428 D HA -0.227 4.413 4.640 -0.000 0.000 0.198 428 D C 2.085 178.497 176.300 0.187 0.000 0.990 428 D CA 1.588 55.766 54.000 0.297 0.000 0.839 428 D CB -0.097 40.836 40.800 0.222 0.000 0.948 428 D HN 0.440 nan 8.370 nan 0.000 0.460 429 Q N -1.020 118.880 119.800 0.167 0.000 2.119 429 Q HA -0.067 4.273 4.340 -0.000 0.000 0.201 429 Q C 0.603 176.661 176.000 0.097 0.000 0.972 429 Q CA 0.578 56.447 55.803 0.110 0.000 0.847 429 Q CB -0.059 28.743 28.738 0.106 0.000 0.903 429 Q HN 0.442 nan 8.270 nan 0.000 0.433 436 F N 2.714 122.513 119.950 -0.250 0.000 2.456 436 F HA 0.305 4.832 4.527 -0.000 0.000 0.298 436 F C 1.647 177.390 175.800 -0.096 0.000 1.104 436 F CA 0.642 58.532 58.000 -0.182 0.000 1.435 436 F CB 0.181 39.074 39.000 -0.177 0.000 1.078 436 F HN 0.260 nan 8.300 nan 0.000 0.546 437 S N -2.286 113.450 115.700 0.060 0.000 2.656 437 S HA 0.637 5.107 4.470 -0.000 0.000 0.273 437 S C -1.159 173.450 174.600 0.014 0.000 1.168 437 S CA -0.707 57.529 58.200 0.060 0.000 0.817 437 S CB 2.665 65.933 63.200 0.114 0.000 1.146 437 S HN -0.114 nan 8.310 nan 0.000 0.475 438 E N -0.392 119.824 120.200 0.026 0.000 2.321 438 E HA 0.521 4.871 4.350 -0.000 0.000 0.281 438 E C 0.064 176.682 176.600 0.030 0.000 0.910 438 E CA 0.318 56.726 56.400 0.013 0.000 0.770 438 E CB 0.632 30.329 29.700 -0.005 0.000 1.225 438 E HN 2.326 nan 8.360 nan 0.000 0.417 439 N N 1.323 120.043 118.700 0.032 0.000 2.701 439 N HA -0.250 4.490 4.740 -0.000 0.000 0.252 439 N C 1.450 176.993 175.510 0.054 0.000 1.002 439 N CA 2.095 55.169 53.050 0.040 0.000 0.758 439 N CB -2.121 36.383 38.487 0.029 0.000 0.937 439 N HN 2.189 nan 8.380 nan 0.000 0.538 440 G N -4.010 104.833 108.800 0.072 0.000 2.284 440 G HA2 0.329 4.289 3.960 -0.000 0.000 0.230 440 G HA3 0.329 4.289 3.960 -0.000 0.000 0.230 440 G C 0.442 175.393 174.900 0.085 0.000 1.021 440 G CA 1.670 46.823 45.100 0.088 0.000 0.619 440 G HN 2.187 nan 8.290 nan 0.000 0.510 441 K N 0.945 121.385 120.400 0.066 0.000 2.130 441 K HA 0.866 5.186 4.320 -0.000 0.000 0.268 441 K C 0.471 177.111 176.600 0.066 0.000 0.983 441 K CA -0.393 55.931 56.287 0.061 0.000 0.893 441 K CB 0.826 33.352 32.500 0.043 0.000 1.066 441 K HN 0.687 nan 8.250 nan 0.000 0.450 442 L N 1.779 123.049 121.223 0.077 0.000 2.464 442 L HA 0.363 4.703 4.340 -0.000 0.000 0.264 442 L C 1.462 178.363 176.870 0.052 0.000 1.199 442 L CA -0.455 54.431 54.840 0.077 0.000 0.818 442 L CB 1.325 43.439 42.059 0.090 0.000 1.102 442 L HN 1.033 nan 8.230 nan 0.000 0.473 443 T N -2.659 111.919 114.554 0.039 0.000 2.910 443 T HA 0.398 4.748 4.350 -0.000 0.000 0.279 443 T C 1.188 175.898 174.700 0.017 0.000 0.989 443 T CA -0.144 61.967 62.100 0.018 0.000 0.968 443 T CB 1.167 70.030 68.868 -0.008 0.000 1.135 443 T HN 0.673 nan 8.240 nan 0.000 0.562 444 S N -0.310 115.394 115.700 0.006 0.000 2.419 444 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 444 S C 2.094 176.694 174.600 0.000 0.000 1.019 444 S CA 1.077 59.281 58.200 0.007 0.000 0.982 444 S CB -0.766 62.434 63.200 -0.001 0.000 0.789 444 S HN 0.692 nan 8.310 nan 0.000 0.490 445 R N 0.885 121.384 120.500 -0.002 0.000 2.193 445 R HA 0.110 4.450 4.340 -0.000 0.000 0.229 445 R C 1.101 177.408 176.300 0.011 0.000 1.110 445 R CA 0.454 56.566 56.100 0.020 0.000 0.988 445 R CB -0.543 29.776 30.300 0.031 0.000 0.871 445 R HN 0.466 nan 8.270 nan 0.000 0.458 446 A N 0.757 123.539 122.820 -0.063 0.000 2.553 446 A HA 0.296 4.616 4.320 -0.000 0.000 0.258 446 A C 1.234 178.582 177.584 -0.392 0.000 1.069 446 A CA 0.980 52.821 52.037 -0.327 0.000 0.767 446 A CB -0.340 18.487 19.000 -0.287 0.000 0.997 446 A HN 0.534 nan 8.150 nan 0.000 0.512 447 G N 2.103 110.588 108.800 -0.525 0.000 2.258 447 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.233 447 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.233 447 G C 0.169 175.070 174.900 0.002 0.000 1.006 447 G CA 0.454 45.475 45.100 -0.131 0.000 0.620 447 G HN 1.005 nan 8.290 nan 0.000 0.511 448 D N 1.404 121.798 120.400 -0.011 0.000 2.453 448 D HA 0.654 5.294 4.640 -0.000 0.000 0.223 448 D C 1.395 177.749 176.300 0.089 0.000 1.183 448 D CA 0.657 54.683 54.000 0.044 0.000 0.933 448 D CB 0.401 41.219 40.800 0.029 0.000 1.038 448 D HN 0.543 nan 8.370 nan 0.000 0.513 449 A N 2.608 125.508 122.820 0.133 0.000 2.255 449 A HA -0.039 4.281 4.320 -0.000 0.000 0.206 449 A C 2.131 179.836 177.584 0.203 0.000 1.193 449 A CA 0.349 52.540 52.037 0.256 0.000 0.794 449 A CB -0.215 18.926 19.000 0.235 0.000 0.794 449 A HN 0.493 nan 8.150 nan 0.000 0.481 450 S N -0.140 115.617 115.700 0.096 0.000 2.383 450 S HA -0.167 4.303 4.470 -0.000 0.000 0.229 450 S C 1.766 176.373 174.600 0.012 0.000 1.030 450 S CA 1.333 59.568 58.200 0.059 0.000 1.002 450 S CB -0.421 62.796 63.200 0.028 0.000 0.829 450 S HN 0.724 nan 8.310 nan 0.000 0.467 451 I N 0.433 120.939 120.570 -0.106 0.000 2.454 451 I HA -0.189 3.981 4.170 -0.000 0.000 0.254 451 I C 1.434 177.403 176.117 -0.248 0.000 1.156 451 I CA 1.250 62.409 61.300 -0.235 0.000 1.433 451 I CB -0.046 37.691 38.000 -0.438 0.000 1.082 451 I HN 0.154 nan 8.210 nan 0.000 0.432 452 F N -0.294 119.595 119.950 -0.100 0.000 2.128 452 F HA -0.142 4.385 4.527 -0.000 0.000 0.295 452 F C 2.411 178.331 175.800 0.199 0.000 1.100 452 F CA 1.132 59.010 58.000 -0.203 0.000 1.260 452 F CB -1.137 37.709 39.000 -0.257 0.000 1.009 452 F HN -0.109 nan 8.300 nan 0.000 0.476 453 L N -0.478 120.936 121.223 0.318 0.000 2.056 453 L HA 0.003 4.343 4.340 -0.000 0.000 0.207 453 L C 1.959 178.953 176.870 0.207 0.000 1.078 453 L CA 1.479 56.470 54.840 0.252 0.000 0.749 453 L CB -2.152 40.011 42.059 0.173 0.000 0.901 453 L HN 0.292 nan 8.230 nan 0.000 0.433 454 K N 0.000 120.493 120.400 0.154 0.000 2.780 454 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 454 K CA 0.000 56.354 56.287 0.111 0.000 0.838 454 K CB 0.000 32.532 32.500 0.054 0.000 1.064 454 K HN 0.000 nan 8.250 nan 0.000 0.543