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 3f8p_1_C DATA FIRST_RESID 10 DATA SEQUENCE VKPGEKFDVI IVGLGPAAYG AALYSARYML KTLVIGETPG GQLTEAGIVD DATA SEQUENCE DYLGLIEIQA SDMIKVFNKH IEKYEVPVLL DIVEKIENXX XEFVVKTKRK DATA SEQUENCE GEFKADSVIL GIGVKRRKLG VPGEQEFAGR GISYCSVCDA PLFKNRVVAV DATA SEQUENCE IGGGDSALEG AEILSSYSTK VYLIHRRDTF KAQPIYVETV KKKPNVEFVL DATA SEQUENCE NSVVKEIKGD KVVKQVVVEN LKTGEIKELN VNGVFIEIGF DPPTDFAKSN DATA SEQUENCE GIETDTNGYI KVDEWMRTSV PGVFAAGDCT SAWLGFRQVI TAVAQGAVAA DATA SEQUENCE TSAYRYVTEK K 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 10 V HA 0.000 nan 4.120 nan 0.000 0.244 10 V C 0.000 176.252 176.094 0.264 0.000 1.182 10 V CA 0.000 62.434 62.300 0.223 0.000 1.235 10 V CB 0.000 31.924 31.823 0.169 0.000 1.184 11 K N 2.797 123.375 120.400 0.297 0.000 2.164 11 K HA 0.659 4.976 4.320 -0.004 0.000 0.258 11 K C -2.881 173.915 176.600 0.327 0.000 0.951 11 K CA -2.504 53.928 56.287 0.242 0.000 0.844 11 K CB 1.649 34.229 32.500 0.133 0.000 1.099 11 K HN 0.292 nan 8.250 nan 0.000 0.435 12 P HA 0.022 nan 4.420 nan 0.000 0.266 12 P C 0.723 177.937 177.300 -0.143 0.000 1.195 12 P CA 0.843 63.843 63.100 -0.168 0.000 0.768 12 P CB 0.412 32.031 31.700 -0.135 0.000 0.838 13 G N 1.261 109.879 108.800 -0.303 0.000 2.179 13 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.260 13 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.260 13 G C 0.279 175.217 174.900 0.062 0.000 0.977 13 G CA 0.152 45.195 45.100 -0.096 0.000 0.641 13 G HN 0.650 nan 8.290 nan 0.000 0.533 14 E N 0.670 120.990 120.200 0.200 0.000 2.415 14 E HA 0.414 4.762 4.350 -0.004 0.000 0.262 14 E C 0.391 177.055 176.600 0.108 0.000 1.038 14 E CA -0.189 56.289 56.400 0.130 0.000 0.921 14 E CB 0.329 30.118 29.700 0.149 0.000 0.950 14 E HN 0.341 nan 8.360 nan 0.000 0.438 15 K N 3.472 123.791 120.400 -0.135 0.000 2.159 15 K HA 0.338 4.655 4.320 -0.004 0.000 0.266 15 K C -1.439 174.947 176.600 -0.357 0.000 0.975 15 K CA -0.489 55.759 56.287 -0.065 0.000 0.865 15 K CB 0.600 33.093 32.500 -0.011 0.000 1.087 15 K HN 0.335 nan 8.250 nan 0.000 0.446 16 F N 1.183 121.212 119.950 0.131 0.000 2.593 16 F HA 0.221 4.745 4.527 -0.004 0.000 0.320 16 F C 1.019 176.893 175.800 0.122 0.000 1.060 16 F CA -0.748 57.318 58.000 0.110 0.000 0.940 16 F CB 1.792 40.846 39.000 0.090 0.000 1.268 16 F HN 0.594 nan 8.300 nan 0.000 0.475 17 D N 0.236 120.816 120.400 0.300 0.000 2.117 17 D HA -0.033 4.604 4.640 -0.004 0.000 0.198 17 D C -0.008 176.447 176.300 0.258 0.000 0.982 17 D CA 1.494 55.636 54.000 0.237 0.000 0.828 17 D CB 0.562 41.479 40.800 0.196 0.000 0.967 17 D HN 0.132 nan 8.370 nan 0.000 0.464 18 V N 0.625 120.691 119.914 0.252 0.000 2.808 18 V HA 0.402 4.520 4.120 -0.004 0.000 0.308 18 V C -1.498 174.654 176.094 0.096 0.000 1.099 18 V CA -0.780 61.628 62.300 0.180 0.000 0.920 18 V CB 2.192 34.101 31.823 0.143 0.000 1.014 18 V HN -0.134 nan 8.190 nan 0.000 0.425 19 I N 7.106 127.701 120.570 0.043 0.000 2.378 19 I HA 0.498 4.665 4.170 -0.004 0.000 0.291 19 I C -0.445 175.630 176.117 -0.071 0.000 0.992 19 I CA -0.469 60.784 61.300 -0.078 0.000 1.154 19 I CB 1.847 39.814 38.000 -0.055 0.000 1.315 19 I HN 0.476 nan 8.210 nan 0.000 0.448 20 I N 6.771 127.275 120.570 -0.110 0.000 2.336 20 I HA 0.312 4.479 4.170 -0.004 0.000 0.292 20 I C -0.458 175.584 176.117 -0.125 0.000 0.991 20 I CA -0.739 60.504 61.300 -0.096 0.000 1.227 20 I CB 1.698 39.637 38.000 -0.101 0.000 1.366 20 I HN 0.178 nan 8.210 nan 0.000 0.466 21 V N 5.777 125.625 119.914 -0.110 0.000 2.370 21 V HA 0.877 4.995 4.120 -0.004 0.000 0.283 21 V C 0.428 176.429 176.094 -0.156 0.000 1.023 21 V CA -0.227 61.997 62.300 -0.126 0.000 0.857 21 V CB 0.723 32.483 31.823 -0.105 0.000 0.985 21 V HN 1.082 nan 8.190 nan 0.000 0.443 22 G N 3.756 112.455 108.800 -0.168 0.000 2.440 22 G HA2 0.182 4.140 3.960 -0.004 0.000 0.684 22 G HA3 0.182 4.140 3.960 -0.004 0.000 0.684 22 G C -1.081 173.690 174.900 -0.216 0.000 1.309 22 G CA -0.314 44.680 45.100 -0.176 0.000 0.931 22 G HN 1.028 nan 8.290 nan 0.000 0.612 23 L N 1.228 122.317 121.223 -0.224 0.000 3.443 23 L HA 0.612 4.950 4.340 -0.004 0.000 0.339 23 L C 1.097 177.785 176.870 -0.303 0.000 1.326 23 L CA 1.038 55.660 54.840 -0.363 0.000 0.920 23 L CB 0.289 42.185 42.059 -0.271 0.000 1.364 23 L HN 1.428 nan 8.230 nan 0.000 0.612 24 G N -0.502 108.204 108.800 -0.157 0.000 2.568 24 G HA2 0.436 4.394 3.960 -0.004 0.000 0.293 24 G HA3 0.436 4.394 3.960 -0.004 0.000 0.293 24 G C -1.879 173.106 174.900 0.141 0.000 1.347 24 G CA -0.880 44.238 45.100 0.031 0.000 1.039 24 G HN 0.100 nan 8.290 nan 0.000 0.523 25 P HA -0.156 nan 4.420 nan 0.000 0.216 25 P C 2.101 179.455 177.300 0.090 0.000 1.154 25 P CA 2.424 65.672 63.100 0.248 0.000 0.865 25 P CB 0.122 31.945 31.700 0.206 0.000 0.789 26 A N -0.237 122.607 122.820 0.040 0.000 1.902 26 A HA -0.134 4.184 4.320 -0.004 0.000 0.217 26 A C 2.329 179.893 177.584 -0.033 0.000 1.181 26 A CA 2.187 54.224 52.037 -0.001 0.000 0.623 26 A CB -1.623 17.372 19.000 -0.009 0.000 0.818 26 A HN 0.198 nan 8.150 nan 0.000 0.443 27 A N -1.335 121.437 122.820 -0.081 0.000 1.902 27 A HA -0.085 4.233 4.320 -0.004 0.000 0.217 27 A C 2.085 179.586 177.584 -0.138 0.000 1.181 27 A CA 1.636 53.584 52.037 -0.148 0.000 0.623 27 A CB -0.847 18.000 19.000 -0.255 0.000 0.818 27 A HN 0.568 nan 8.150 nan 0.000 0.443 28 Y N 0.177 120.437 120.300 -0.067 0.000 2.181 28 Y HA -0.076 4.472 4.550 -0.004 0.000 0.288 28 Y C 2.783 178.594 175.900 -0.149 0.000 1.146 28 Y CA 0.908 58.947 58.100 -0.102 0.000 1.164 28 Y CB -0.986 37.385 38.460 -0.148 0.000 0.982 28 Y HN 0.320 nan 8.280 nan 0.000 0.515 29 G N -0.723 108.076 108.800 -0.002 0.000 2.418 29 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.217 29 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.217 29 G C 1.887 176.800 174.900 0.020 0.000 1.158 29 G CA 0.941 46.022 45.100 -0.032 0.000 0.771 29 G HN 0.468 nan 8.290 nan 0.000 0.545 30 A N 0.939 123.760 122.820 0.002 0.000 1.968 30 A HA 0.428 4.746 4.320 -0.004 0.000 0.217 30 A C 2.749 180.357 177.584 0.040 0.000 1.169 30 A CA 1.846 53.896 52.037 0.022 0.000 0.638 30 A CB -0.565 18.434 19.000 -0.002 0.000 0.812 30 A HN 0.672 nan 8.150 nan 0.000 0.446 31 A N -0.336 122.488 122.820 0.007 0.000 1.930 31 A HA 0.003 4.320 4.320 -0.004 0.000 0.217 31 A C 2.098 179.665 177.584 -0.028 0.000 1.175 31 A CA 1.635 53.672 52.037 -0.000 0.000 0.627 31 A CB -0.550 18.450 19.000 -0.000 0.000 0.815 31 A HN 0.656 nan 8.150 nan 0.000 0.443 32 L N -1.719 119.474 121.223 -0.051 0.000 2.017 32 L HA -0.109 4.228 4.340 -0.004 0.000 0.208 32 L C 2.252 178.921 176.870 -0.336 0.000 1.073 32 L CA 1.968 56.677 54.840 -0.218 0.000 0.745 32 L CB -0.810 41.080 42.059 -0.281 0.000 0.894 32 L HN 0.430 nan 8.230 nan 0.000 0.432 33 Y N -0.465 119.675 120.300 -0.268 0.000 2.263 33 Y HA -0.135 4.414 4.550 -0.002 0.000 0.292 33 Y C 2.763 178.523 175.900 -0.232 0.000 1.130 33 Y CA 1.521 59.417 58.100 -0.339 0.000 1.179 33 Y CB -0.656 37.691 38.460 -0.189 0.000 0.998 33 Y HN 0.206 nan 8.280 nan 0.000 0.532 34 S N -0.155 115.607 115.700 0.103 0.000 2.356 34 S HA -0.239 4.228 4.470 -0.004 0.000 0.223 34 S C 2.346 176.978 174.600 0.053 0.000 1.032 34 S CA 1.139 59.442 58.200 0.172 0.000 1.005 34 S CB -0.747 62.531 63.200 0.129 0.000 0.867 34 S HN 0.509 nan 8.310 nan 0.000 0.449 35 A N 1.756 124.535 122.820 -0.068 0.000 1.933 35 A HA -0.080 4.237 4.320 -0.004 0.000 0.218 35 A C 2.113 179.555 177.584 -0.236 0.000 1.175 35 A CA 1.239 53.222 52.037 -0.090 0.000 0.628 35 A CB -0.433 18.528 19.000 -0.065 0.000 0.814 35 A HN 0.415 nan 8.150 nan 0.000 0.444 36 R N -2.065 118.124 120.500 -0.518 0.000 2.189 36 R HA -0.062 4.276 4.340 -0.004 0.000 0.218 36 R C 0.993 177.048 176.300 -0.408 0.000 1.074 36 R CA 0.987 56.724 56.100 -0.605 0.000 0.991 36 R CB -0.259 29.517 30.300 -0.874 0.000 0.883 36 R HN 0.624 nan 8.270 nan 0.000 0.457 37 Y N -0.320 119.832 120.300 -0.247 0.000 2.529 37 Y HA 0.117 4.665 4.550 -0.004 0.000 0.290 37 Y C 0.968 176.817 175.900 -0.085 0.000 1.177 37 Y CA 0.023 57.950 58.100 -0.288 0.000 1.305 37 Y CB 0.231 38.461 38.460 -0.384 0.000 1.047 37 Y HN -0.045 nan 8.280 nan 0.000 0.522 38 M N 0.029 119.680 119.600 0.085 0.000 2.732 38 M HA -0.239 4.239 4.480 -0.004 0.000 0.207 38 M C -1.257 175.144 176.300 0.167 0.000 0.513 38 M CA 0.526 55.895 55.300 0.115 0.000 0.652 38 M CB -1.696 30.973 32.600 0.115 0.000 2.410 38 M HN 0.085 nan 8.290 nan 0.000 0.660 39 L N 0.564 121.903 121.223 0.192 0.000 2.312 39 L HA 0.290 4.628 4.340 -0.004 0.000 0.281 39 L C 1.045 178.024 176.870 0.182 0.000 1.070 39 L CA -0.232 54.732 54.840 0.207 0.000 0.805 39 L CB 1.254 43.459 42.059 0.243 0.000 1.174 39 L HN 0.135 nan 8.230 nan 0.000 0.434 40 K N 2.605 123.119 120.400 0.190 0.000 2.336 40 K HA 0.159 4.477 4.320 -0.004 0.000 0.290 40 K C -0.788 176.023 176.600 0.352 0.000 1.067 40 K CA -0.026 56.402 56.287 0.235 0.000 0.962 40 K CB 0.271 32.872 32.500 0.169 0.000 1.008 40 K HN 0.548 nan 8.250 nan 0.000 0.467 41 T N 4.579 119.307 114.554 0.289 0.000 2.855 41 T HA 0.445 4.793 4.350 -0.004 0.000 0.281 41 T C -1.156 173.507 174.700 -0.061 0.000 1.007 41 T CA -0.769 61.417 62.100 0.145 0.000 1.009 41 T CB 1.280 70.195 68.868 0.078 0.000 0.983 41 T HN 0.485 nan 8.240 nan 0.000 0.455 42 L N 2.989 123.972 121.223 -0.399 0.000 2.408 42 L HA 0.798 5.136 4.340 -0.004 0.000 0.268 42 L C -1.438 175.178 176.870 -0.423 0.000 0.986 42 L CA -0.658 53.754 54.840 -0.715 0.000 0.820 42 L CB 1.921 42.959 42.059 -1.700 0.000 1.303 42 L HN 0.467 nan 8.230 nan 0.000 0.411 43 V N 6.164 125.880 119.914 -0.330 0.000 2.459 43 V HA 0.541 4.659 4.120 -0.004 0.000 0.295 43 V C -0.228 175.711 176.094 -0.258 0.000 1.029 43 V CA -0.301 61.850 62.300 -0.249 0.000 0.874 43 V CB 1.628 33.335 31.823 -0.194 0.000 0.985 43 V HN 0.623 nan 8.190 nan 0.000 0.438 44 I N 4.279 124.715 120.570 -0.222 0.000 2.439 44 I HA 0.726 4.893 4.170 -0.004 0.000 0.283 44 I C 0.406 176.438 176.117 -0.142 0.000 1.023 44 I CA -0.155 61.037 61.300 -0.179 0.000 1.100 44 I CB 1.822 39.729 38.000 -0.155 0.000 1.238 44 I HN 0.736 nan 8.210 nan 0.000 0.445 45 G N 3.461 112.183 108.800 -0.130 0.000 2.659 45 G HA2 0.330 4.288 3.960 -0.004 0.000 0.296 45 G HA3 0.330 4.288 3.960 -0.004 0.000 0.296 45 G C -0.017 174.830 174.900 -0.087 0.000 1.369 45 G CA -0.336 44.689 45.100 -0.125 0.000 0.937 45 G HN 0.663 nan 8.290 nan 0.000 0.485 46 E N -0.060 120.093 120.200 -0.078 0.000 2.076 46 E HA 0.019 4.366 4.350 -0.004 0.000 0.190 46 E C 0.252 176.829 176.600 -0.040 0.000 0.979 46 E CA 0.978 57.347 56.400 -0.051 0.000 0.807 46 E CB 0.347 30.018 29.700 -0.049 0.000 0.761 46 E HN 0.357 nan 8.360 nan 0.000 0.454 47 T N 2.913 117.440 114.554 -0.044 0.000 2.847 47 T HA 0.364 4.712 4.350 -0.004 0.000 0.291 47 T C -2.703 171.992 174.700 -0.009 0.000 0.998 47 T CA -1.498 60.589 62.100 -0.022 0.000 0.967 47 T CB 1.809 70.665 68.868 -0.019 0.000 0.954 47 T HN -0.017 nan 8.240 nan 0.000 0.441 48 P HA 0.314 nan 4.420 nan 0.000 0.267 48 P C 1.099 178.479 177.300 0.134 0.000 1.209 48 P CA 0.781 63.931 63.100 0.084 0.000 0.763 48 P CB 0.452 32.217 31.700 0.108 0.000 0.816 49 G N 2.593 111.536 108.800 0.239 0.000 2.217 49 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.246 49 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.246 49 G C 0.783 175.762 174.900 0.132 0.000 0.990 49 G CA 0.265 45.517 45.100 0.254 0.000 0.627 49 G HN 0.937 nan 8.290 nan 0.000 0.522 50 G N 0.225 109.060 108.800 0.059 0.000 2.634 50 G HA2 -0.366 3.592 3.960 -0.004 0.000 0.309 50 G HA3 -0.366 3.592 3.960 -0.004 0.000 0.309 50 G C 0.927 175.840 174.900 0.022 0.000 1.265 50 G CA 1.461 46.573 45.100 0.021 0.000 0.998 50 G HN 1.299 nan 8.290 nan 0.000 0.551 51 Q N 0.022 119.835 119.800 0.022 0.000 2.364 51 Q HA 0.134 4.472 4.340 -0.004 0.000 0.209 51 Q C 2.780 178.796 176.000 0.028 0.000 0.977 51 Q CA 1.081 56.898 55.803 0.022 0.000 0.885 51 Q CB -0.128 28.634 28.738 0.039 0.000 0.941 51 Q HN 0.564 nan 8.270 nan 0.000 0.464 52 L N 0.513 121.756 121.223 0.035 0.000 2.265 52 L HA -0.145 4.193 4.340 -0.004 0.000 0.215 52 L C 2.440 179.313 176.870 0.004 0.000 1.117 52 L CA 1.326 56.176 54.840 0.016 0.000 0.782 52 L CB -0.682 41.377 42.059 -0.000 0.000 0.914 52 L HN 0.399 nan 8.230 nan 0.000 0.441 53 T N -3.775 110.784 114.554 0.009 0.000 3.025 53 T HA -0.168 4.180 4.350 -0.004 0.000 0.270 53 T C 1.230 175.931 174.700 0.002 0.000 1.126 53 T CA 0.999 63.100 62.100 0.001 0.000 1.105 53 T CB -0.168 68.700 68.868 0.000 0.000 0.884 53 T HN 0.453 nan 8.240 nan 0.000 0.522 54 E N 0.489 120.695 120.200 0.010 0.000 2.548 54 E HA 0.505 4.852 4.350 -0.004 0.000 0.206 54 E C 0.458 177.099 176.600 0.069 0.000 1.005 54 E CA -0.366 56.051 56.400 0.029 0.000 0.951 54 E CB 0.743 30.436 29.700 -0.011 0.000 1.035 54 E HN 0.642 nan 8.360 nan 0.000 0.470 55 A N 0.445 123.293 122.820 0.046 0.000 2.281 55 A HA 0.723 5.041 4.320 -0.004 0.000 0.329 55 A C 0.681 178.283 177.584 0.030 0.000 1.122 55 A CA -0.101 51.968 52.037 0.054 0.000 0.850 55 A CB 1.157 20.179 19.000 0.037 0.000 1.207 55 A HN 0.182 nan 8.150 nan 0.000 0.495 56 G N -0.352 108.468 108.800 0.033 0.000 3.223 56 G HA2 0.416 4.374 3.960 -0.004 0.000 0.198 56 G HA3 0.416 4.374 3.960 -0.004 0.000 0.198 56 G C 0.087 174.985 174.900 -0.004 0.000 1.980 56 G CA -0.318 44.791 45.100 0.014 0.000 0.828 56 G HN 0.537 nan 8.290 nan 0.000 0.680 57 I N 1.497 122.065 120.570 -0.004 0.000 2.474 57 I HA 0.301 4.468 4.170 -0.004 0.000 0.287 57 I C -0.300 175.816 176.117 -0.003 0.000 1.048 57 I CA -0.126 61.166 61.300 -0.014 0.000 1.383 57 I CB 1.207 39.197 38.000 -0.018 0.000 1.412 57 I HN -0.154 nan 8.210 nan 0.000 0.531 58 V N 6.336 126.243 119.914 -0.013 0.000 2.384 58 V HA 0.258 4.376 4.120 -0.004 0.000 0.287 58 V C 0.088 176.197 176.094 0.025 0.000 1.020 58 V CA -0.315 61.988 62.300 0.005 0.000 0.850 58 V CB 1.696 33.504 31.823 -0.025 0.000 0.987 58 V HN 0.717 nan 8.190 nan 0.000 0.436 59 D N 2.066 122.491 120.400 0.042 0.000 2.620 59 D HA 0.134 4.771 4.640 -0.004 0.000 0.260 59 D C 0.620 176.960 176.300 0.066 0.000 1.367 59 D CA -0.063 53.967 54.000 0.049 0.000 0.805 59 D CB 0.499 41.313 40.800 0.025 0.000 1.096 59 D HN 0.700 nan 8.370 nan 0.000 0.488 60 D N -1.429 119.026 120.400 0.092 0.000 2.431 60 D HA 0.041 4.678 4.640 -0.004 0.000 0.213 60 D C -0.249 176.136 176.300 0.141 0.000 1.130 60 D CA -0.408 53.648 54.000 0.092 0.000 0.834 60 D CB -0.652 40.189 40.800 0.068 0.000 0.985 60 D HN 0.153 nan 8.370 nan 0.000 0.504 61 Y N 1.430 121.752 120.300 0.036 0.000 2.491 61 Y HA 0.361 4.908 4.550 -0.004 0.000 0.334 61 Y C -0.286 175.649 175.900 0.058 0.000 0.969 61 Y CA -1.648 56.489 58.100 0.062 0.000 1.241 61 Y CB 0.624 39.143 38.460 0.097 0.000 1.105 61 Y HN -0.080 nan 8.280 nan 0.000 0.503 62 L N 6.833 127.943 121.223 -0.187 0.000 2.667 62 L HA 0.217 4.554 4.340 -0.004 0.000 0.278 62 L C 1.091 177.924 176.870 -0.061 0.000 1.217 62 L CA 2.059 56.832 54.840 -0.112 0.000 0.935 62 L CB 0.035 42.013 42.059 -0.135 0.000 1.193 62 L HN 0.985 nan 8.230 nan 0.000 0.493 63 G N 3.685 112.502 108.800 0.027 0.000 2.258 63 G HA2 -0.232 3.726 3.960 -0.004 0.000 0.233 63 G HA3 -0.232 3.726 3.960 -0.004 0.000 0.233 63 G C 0.182 175.151 174.900 0.115 0.000 1.006 63 G CA 0.107 45.245 45.100 0.063 0.000 0.620 63 G HN 0.560 nan 8.290 nan 0.000 0.511 64 L N 2.097 123.431 121.223 0.184 0.000 2.321 64 L HA 0.514 4.851 4.340 -0.004 0.000 0.272 64 L C 0.308 177.236 176.870 0.096 0.000 1.050 64 L CA -0.659 54.273 54.840 0.154 0.000 0.893 64 L CB 0.923 43.110 42.059 0.213 0.000 1.272 64 L HN 0.129 nan 8.230 nan 0.000 0.435 65 I N 3.471 124.074 120.570 0.055 0.000 2.396 65 I HA 0.034 4.201 4.170 -0.004 0.000 0.289 65 I C 0.606 176.734 176.117 0.018 0.000 1.056 65 I CA -0.214 61.108 61.300 0.037 0.000 1.365 65 I CB 0.441 38.456 38.000 0.026 0.000 1.407 65 I HN 0.643 nan 8.210 nan 0.000 0.509 66 E N 4.256 124.466 120.200 0.016 0.000 2.228 66 E HA -0.235 4.113 4.350 -0.004 0.000 0.213 66 E C -0.336 176.255 176.600 -0.015 0.000 1.282 66 E CA 0.243 56.643 56.400 -0.001 0.000 0.707 66 E CB -0.839 28.858 29.700 -0.006 0.000 1.150 66 E HN 0.500 nan 8.360 nan 0.000 0.362 67 I N 0.921 121.478 120.570 -0.023 0.000 2.396 67 I HA 0.053 4.221 4.170 -0.004 0.000 0.292 67 I C 0.721 176.798 176.117 -0.068 0.000 0.999 67 I CA -0.718 60.550 61.300 -0.053 0.000 1.310 67 I CB 0.684 38.637 38.000 -0.078 0.000 1.404 67 I HN 0.034 nan 8.210 nan 0.000 0.496 68 Q N 4.961 124.718 119.800 -0.071 0.000 2.364 68 Q HA 0.087 4.425 4.340 -0.004 0.000 0.267 68 Q C 0.935 176.872 176.000 -0.106 0.000 0.999 68 Q CA 0.479 56.240 55.803 -0.070 0.000 0.886 68 Q CB 1.446 30.148 28.738 -0.061 0.000 1.243 68 Q HN 0.892 nan 8.270 nan 0.000 0.415 69 A N 2.792 125.557 122.820 -0.091 0.000 1.917 69 A HA -0.253 4.064 4.320 -0.004 0.000 0.219 69 A C 2.091 179.588 177.584 -0.145 0.000 1.182 69 A CA 2.322 54.287 52.037 -0.120 0.000 0.633 69 A CB -0.563 18.398 19.000 -0.066 0.000 0.819 69 A HN 0.830 nan 8.150 nan 0.000 0.448 70 S N -0.081 115.558 115.700 -0.101 0.000 2.399 70 S HA -0.178 4.290 4.470 -0.004 0.000 0.231 70 S C 1.347 175.868 174.600 -0.130 0.000 1.022 70 S CA 1.439 59.582 58.200 -0.095 0.000 0.983 70 S CB -0.456 62.708 63.200 -0.061 0.000 0.803 70 S HN 0.542 nan 8.310 nan 0.000 0.480 71 D N 0.985 121.300 120.400 -0.141 0.000 2.234 71 D HA 0.060 4.697 4.640 -0.004 0.000 0.205 71 D C 1.775 177.922 176.300 -0.255 0.000 0.962 71 D CA 0.799 54.706 54.000 -0.155 0.000 0.855 71 D CB -0.277 40.451 40.800 -0.119 0.000 0.951 71 D HN 0.495 nan 8.370 nan 0.000 0.500 72 M N 0.193 119.582 119.600 -0.352 0.000 2.099 72 M HA -0.107 4.371 4.480 -0.004 0.000 0.262 72 M C 1.956 177.753 176.300 -0.839 0.000 1.067 72 M CA 1.233 56.133 55.300 -0.668 0.000 1.124 72 M CB 0.043 32.209 32.600 -0.724 0.000 1.353 72 M HN -0.121 nan 8.290 nan 0.000 0.410 73 I N 0.502 120.762 120.570 -0.515 0.000 2.208 73 I HA -0.341 3.827 4.170 -0.004 0.000 0.245 73 I C 2.278 178.224 176.117 -0.284 0.000 1.097 73 I CA 1.502 62.589 61.300 -0.356 0.000 1.363 73 I CB -0.479 37.445 38.000 -0.127 0.000 1.051 73 I HN 0.321 nan 8.210 nan 0.000 0.413 74 K N 0.039 120.314 120.400 -0.209 0.000 2.097 74 K HA -0.154 4.164 4.320 -0.004 0.000 0.206 74 K C 2.098 178.626 176.600 -0.120 0.000 1.049 74 K CA 1.221 57.432 56.287 -0.127 0.000 0.933 74 K CB -0.276 32.167 32.500 -0.095 0.000 0.717 74 K HN 0.181 nan 8.250 nan 0.000 0.442 75 V N 0.686 120.500 119.914 -0.166 0.000 2.719 75 V HA -0.143 3.974 4.120 -0.004 0.000 0.252 75 V C 1.650 177.776 176.094 0.054 0.000 1.065 75 V CA 1.228 63.483 62.300 -0.074 0.000 1.086 75 V CB -0.366 31.407 31.823 -0.082 0.000 0.700 75 V HN 0.150 nan 8.190 nan 0.000 0.467 76 F N 0.885 120.661 119.950 -0.291 0.000 2.146 76 F HA -0.103 4.421 4.527 -0.004 0.000 0.298 76 F C 2.446 177.990 175.800 -0.426 0.000 1.096 76 F CA 1.442 59.179 58.000 -0.438 0.000 1.275 76 F CB -1.433 37.014 39.000 -0.921 0.000 1.008 76 F HN 0.345 nan 8.300 nan 0.000 0.480 77 N N 0.890 119.458 118.700 -0.219 0.000 2.120 77 N HA -0.193 4.545 4.740 -0.004 0.000 0.188 77 N C 1.766 177.341 175.510 0.108 0.000 1.024 77 N CA 1.171 54.250 53.050 0.048 0.000 0.852 77 N CB -0.023 38.519 38.487 0.092 0.000 1.003 77 N HN 0.283 nan 8.380 nan 0.000 0.424 78 K N -0.458 119.980 120.400 0.064 0.000 2.097 78 K HA -0.168 4.150 4.320 -0.004 0.000 0.206 78 K C 2.052 178.730 176.600 0.130 0.000 1.049 78 K CA 1.105 57.431 56.287 0.064 0.000 0.933 78 K CB -0.280 32.228 32.500 0.013 0.000 0.717 78 K HN 0.408 nan 8.250 nan 0.000 0.442 79 H N 0.651 119.759 119.070 0.063 0.000 2.357 79 H HA -0.072 4.482 4.556 -0.004 0.000 0.301 79 H C 2.125 177.556 175.328 0.172 0.000 1.082 79 H CA 1.493 57.601 56.048 0.101 0.000 1.342 79 H CB 0.143 29.963 29.762 0.096 0.000 1.389 79 H HN 0.249 nan 8.280 nan 0.000 0.511 80 I N -1.375 119.370 120.570 0.292 0.000 2.617 80 I HA -0.048 4.120 4.170 -0.004 0.000 0.256 80 I C 1.388 177.647 176.117 0.236 0.000 1.167 80 I CA 0.893 62.349 61.300 0.260 0.000 1.469 80 I CB 0.013 38.148 38.000 0.226 0.000 1.098 80 I HN 0.057 nan 8.210 nan 0.000 0.436 81 E N 2.006 122.313 120.200 0.177 0.000 2.347 81 E HA -0.163 4.185 4.350 -0.004 0.000 0.196 81 E C 1.903 178.537 176.600 0.057 0.000 1.008 81 E CA 0.630 57.096 56.400 0.111 0.000 0.852 81 E CB -0.194 29.557 29.700 0.085 0.000 0.783 81 E HN 0.630 nan 8.360 nan 0.000 0.505 82 K N 0.203 120.624 120.400 0.035 0.000 2.209 82 K HA -0.145 4.173 4.320 -0.004 0.000 0.204 82 K C 0.737 177.141 176.600 -0.326 0.000 1.048 82 K CA 0.977 57.172 56.287 -0.153 0.000 0.940 82 K CB -0.014 32.356 32.500 -0.215 0.000 0.729 82 K HN 0.100 nan 8.250 nan 0.000 0.451 83 Y N 1.431 121.759 120.300 0.048 0.000 2.532 83 Y HA 0.166 4.714 4.550 -0.003 0.000 0.283 83 Y C -0.377 175.546 175.900 0.037 0.000 1.181 83 Y CA -0.029 58.089 58.100 0.030 0.000 1.256 83 Y CB 0.222 38.688 38.460 0.010 0.000 1.112 83 Y HN 0.141 nan 8.280 nan 0.000 0.521 84 E N -0.843 119.419 120.200 0.103 0.000 2.440 84 E HA -0.194 4.154 4.350 -0.004 0.000 0.246 84 E C -0.646 176.019 176.600 0.107 0.000 1.165 84 E CA 0.173 56.626 56.400 0.088 0.000 0.726 84 E CB -1.677 28.064 29.700 0.069 0.000 1.271 84 E HN 0.079 nan 8.360 nan 0.000 0.397 85 V N 1.944 121.928 119.914 0.117 0.000 2.470 85 V HA 0.139 4.257 4.120 -0.004 0.000 0.276 85 V C -1.193 174.928 176.094 0.044 0.000 1.040 85 V CA -0.861 61.490 62.300 0.084 0.000 1.008 85 V CB 0.391 32.259 31.823 0.076 0.000 0.990 85 V HN 0.094 nan 8.190 nan 0.000 0.477 86 P HA 0.256 nan 4.420 nan 0.000 0.276 86 P C -0.890 176.356 177.300 -0.091 0.000 1.230 86 P CA -0.103 62.987 63.100 -0.017 0.000 0.776 86 P CB 1.407 33.110 31.700 0.004 0.000 0.888 87 V N 4.928 124.801 119.914 -0.069 0.000 2.444 87 V HA 0.338 4.455 4.120 -0.004 0.000 0.294 87 V C 0.320 176.357 176.094 -0.094 0.000 1.022 87 V CA -0.635 61.609 62.300 -0.094 0.000 0.850 87 V CB 1.641 33.440 31.823 -0.040 0.000 0.992 87 V HN 0.402 nan 8.190 nan 0.000 0.426 88 L N 5.575 126.715 121.223 -0.139 0.000 2.307 88 L HA 0.574 4.912 4.340 -0.004 0.000 0.284 88 L C -0.599 176.227 176.870 -0.074 0.000 1.023 88 L CA -0.597 54.181 54.840 -0.103 0.000 0.810 88 L CB 1.805 43.770 42.059 -0.157 0.000 1.231 88 L HN 0.432 nan 8.230 nan 0.000 0.423 89 L N 3.711 124.913 121.223 -0.036 0.000 2.270 89 L HA 0.474 4.812 4.340 -0.004 0.000 0.286 89 L C -0.751 176.111 176.870 -0.013 0.000 1.059 89 L CA 0.054 54.877 54.840 -0.029 0.000 0.839 89 L CB 0.781 42.832 42.059 -0.014 0.000 1.221 89 L HN 0.598 nan 8.230 nan 0.000 0.431 90 D N 2.616 123.004 120.400 -0.019 0.000 2.764 90 D HA 0.416 5.054 4.640 -0.004 0.000 0.293 90 D C -1.220 175.077 176.300 -0.005 0.000 1.287 90 D CA -0.440 53.562 54.000 0.004 0.000 0.768 90 D CB 1.584 42.406 40.800 0.035 0.000 1.288 90 D HN 0.164 nan 8.370 nan 0.000 0.426 91 I N 1.151 121.730 120.570 0.014 0.000 2.359 91 I HA 0.357 4.525 4.170 -0.004 0.000 0.294 91 I C 0.014 176.162 176.117 0.052 0.000 0.987 91 I CA -0.980 60.328 61.300 0.012 0.000 1.225 91 I CB 1.807 39.818 38.000 0.018 0.000 1.366 91 I HN 0.093 nan 8.210 nan 0.000 0.466 92 V N 6.908 126.856 119.914 0.056 0.000 2.461 92 V HA 0.121 4.238 4.120 -0.004 0.000 0.275 92 V C 0.856 177.087 176.094 0.229 0.000 1.047 92 V CA 0.047 62.428 62.300 0.134 0.000 0.955 92 V CB 1.073 32.981 31.823 0.141 0.000 0.988 92 V HN 0.816 nan 8.190 nan 0.000 0.471 93 E N 2.815 123.129 120.200 0.189 0.000 2.340 93 E HA 0.168 4.515 4.350 -0.004 0.000 0.198 93 E C 0.167 176.825 176.600 0.098 0.000 0.961 93 E CA 0.153 56.653 56.400 0.167 0.000 0.905 93 E CB 0.662 30.416 29.700 0.090 0.000 0.884 93 E HN 0.424 nan 8.360 nan 0.000 0.491 94 K N 0.439 120.882 120.400 0.071 0.000 2.562 94 K HA 0.441 4.759 4.320 -0.004 0.000 0.267 94 K C -1.985 174.621 176.600 0.010 0.000 0.938 94 K CA -0.317 55.949 56.287 -0.035 0.000 0.840 94 K CB 1.644 34.131 32.500 -0.023 0.000 1.390 94 K HN -0.117 nan 8.250 nan 0.000 0.428 95 I N 3.115 123.660 120.570 -0.042 0.000 2.448 95 I HA 0.323 4.491 4.170 -0.004 0.000 0.281 95 I C -0.561 175.601 176.117 0.075 0.000 1.027 95 I CA -0.539 60.785 61.300 0.039 0.000 1.111 95 I CB 1.799 39.798 38.000 -0.000 0.000 1.236 95 I HN 0.456 nan 8.210 nan 0.000 0.452 96 E N 4.472 124.748 120.200 0.126 0.000 2.221 96 E HA 0.418 4.766 4.350 -0.004 0.000 0.268 96 E C -0.927 175.765 176.600 0.154 0.000 0.933 96 E CA -0.776 55.688 56.400 0.107 0.000 0.809 96 E CB 2.517 32.247 29.700 0.051 0.000 1.190 96 E HN 0.488 nan 8.360 nan 0.000 0.406 102 F N 0.403 120.403 119.950 0.085 0.000 2.397 102 F HA 0.540 5.064 4.527 -0.004 0.000 0.331 102 F C -0.057 175.795 175.800 0.087 0.000 1.090 102 F CA -0.724 57.319 58.000 0.073 0.000 1.065 102 F CB 1.982 41.028 39.000 0.075 0.000 1.184 102 F HN 0.221 nan 8.300 nan 0.000 0.499 103 V N 3.598 123.676 119.914 0.273 0.000 2.378 103 V HA 0.392 4.510 4.120 -0.004 0.000 0.288 103 V C -0.656 175.551 176.094 0.188 0.000 1.016 103 V CA -0.818 61.595 62.300 0.188 0.000 0.840 103 V CB 1.564 33.451 31.823 0.107 0.000 0.994 103 V HN 0.481 nan 8.190 nan 0.000 0.431 104 V N 5.922 125.960 119.914 0.207 0.000 2.328 104 V HA 0.385 4.502 4.120 -0.004 0.000 0.278 104 V C 0.183 176.391 176.094 0.190 0.000 1.021 104 V CA -0.813 61.604 62.300 0.194 0.000 0.838 104 V CB 1.216 33.166 31.823 0.211 0.000 0.999 104 V HN 0.783 nan 8.190 nan 0.000 0.447 105 K N 3.459 123.939 120.400 0.134 0.000 2.183 105 K HA 0.582 4.899 4.320 -0.004 0.000 0.274 105 K C 0.272 176.947 176.600 0.125 0.000 1.009 105 K CA -0.402 55.945 56.287 0.101 0.000 0.888 105 K CB 1.779 34.314 32.500 0.057 0.000 1.078 105 K HN 0.801 nan 8.250 nan 0.000 0.459 106 T N -1.605 113.027 114.554 0.130 0.000 2.949 106 T HA 0.242 4.589 4.350 -0.004 0.000 0.287 106 T C 1.033 175.785 174.700 0.087 0.000 1.034 106 T CA -0.866 61.313 62.100 0.131 0.000 1.018 106 T CB 1.881 70.861 68.868 0.186 0.000 1.135 106 T HN 0.599 nan 8.240 nan 0.000 0.532 107 K N -0.183 120.263 120.400 0.076 0.000 2.116 107 K HA 0.080 4.398 4.320 -0.004 0.000 0.203 107 K C 1.604 178.233 176.600 0.049 0.000 1.052 107 K CA 0.750 57.069 56.287 0.054 0.000 0.952 107 K CB 0.091 32.619 32.500 0.046 0.000 0.729 107 K HN 0.664 nan 8.250 nan 0.000 0.446 108 R N -1.178 119.359 120.500 0.061 0.000 2.541 108 R HA 0.197 4.534 4.340 -0.004 0.000 0.332 108 R C 0.589 176.935 176.300 0.077 0.000 0.951 108 R CA -0.233 55.901 56.100 0.057 0.000 1.136 108 R CB 0.782 31.110 30.300 0.047 0.000 1.449 108 R HN -0.109 nan 8.270 nan 0.000 0.531 109 K N 0.646 121.117 120.400 0.119 0.000 2.402 109 K HA 0.313 4.631 4.320 -0.004 0.000 0.204 109 K C 0.645 177.328 176.600 0.139 0.000 1.056 109 K CA 0.678 57.075 56.287 0.183 0.000 1.069 109 K CB 1.731 34.410 32.500 0.299 0.000 0.888 109 K HN 0.295 nan 8.250 nan 0.000 0.546 110 G N 2.601 111.412 108.800 0.018 0.000 2.582 110 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.222 110 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.222 110 G C -1.169 173.542 174.900 -0.315 0.000 1.311 110 G CA -0.459 44.538 45.100 -0.171 0.000 0.915 110 G HN 0.228 nan 8.290 nan 0.000 0.528 111 E N -1.123 118.772 120.200 -0.507 0.000 2.263 111 E HA 0.800 5.147 4.350 -0.004 0.000 0.264 111 E C -1.246 174.876 176.600 -0.797 0.000 0.923 111 E CA -1.046 55.107 56.400 -0.411 0.000 0.802 111 E CB 1.937 31.551 29.700 -0.144 0.000 1.228 111 E HN 0.486 nan 8.360 nan 0.000 0.417 112 F N 0.006 120.029 119.950 0.122 0.000 2.588 112 F HA 0.462 4.987 4.527 -0.004 0.000 0.314 112 F C 0.059 175.975 175.800 0.192 0.000 1.069 112 F CA -1.094 57.016 58.000 0.185 0.000 0.931 112 F CB 2.207 41.346 39.000 0.231 0.000 1.260 112 F HN 0.216 nan 8.300 nan 0.000 0.465 113 K N 1.365 121.997 120.400 0.385 0.000 2.118 113 K HA 0.925 5.242 4.320 -0.004 0.000 0.254 113 K C -1.055 175.761 176.600 0.361 0.000 0.961 113 K CA -1.017 55.446 56.287 0.294 0.000 0.876 113 K CB 2.133 34.741 32.500 0.180 0.000 1.077 113 K HN 0.723 nan 8.250 nan 0.000 0.440 114 A N 1.305 124.328 122.820 0.339 0.000 2.574 114 A HA 0.277 4.595 4.320 -0.004 0.000 0.297 114 A C -0.610 177.213 177.584 0.397 0.000 1.062 114 A CA -0.680 51.574 52.037 0.361 0.000 0.686 114 A CB 1.209 20.408 19.000 0.330 0.000 1.285 114 A HN 0.715 nan 8.150 nan 0.000 0.403 115 D N 0.596 121.208 120.400 0.352 0.000 2.234 115 D HA 0.075 4.713 4.640 -0.004 0.000 0.205 115 D C 0.849 177.497 176.300 0.580 0.000 0.962 115 D CA 2.026 56.254 54.000 0.380 0.000 0.855 115 D CB 0.314 41.281 40.800 0.278 0.000 0.951 115 D HN 0.707 nan 8.370 nan 0.000 0.500 116 S N -1.023 114.951 115.700 0.456 0.000 2.579 116 S HA 0.657 5.124 4.470 -0.004 0.000 0.272 116 S C -0.874 173.771 174.600 0.075 0.000 1.141 116 S CA -0.859 57.532 58.200 0.319 0.000 0.843 116 S CB 2.647 66.083 63.200 0.393 0.000 1.122 116 S HN -0.186 nan 8.310 nan 0.000 0.468 117 V N 1.682 121.508 119.914 -0.148 0.000 2.709 117 V HA 0.576 4.694 4.120 -0.004 0.000 0.308 117 V C -0.961 175.113 176.094 -0.032 0.000 1.062 117 V CA -0.655 61.542 62.300 -0.170 0.000 0.901 117 V CB 1.708 33.279 31.823 -0.421 0.000 1.003 117 V HN 0.934 nan 8.190 nan 0.000 0.425 118 I N 4.930 125.505 120.570 0.009 0.000 2.418 118 I HA 0.445 4.612 4.170 -0.004 0.000 0.287 118 I C -0.778 175.330 176.117 -0.015 0.000 1.008 118 I CA -0.474 60.858 61.300 0.053 0.000 1.104 118 I CB 1.794 39.832 38.000 0.064 0.000 1.264 118 I HN 0.335 nan 8.210 nan 0.000 0.438 119 L N 6.003 127.216 121.223 -0.017 0.000 2.257 119 L HA 0.505 4.843 4.340 -0.004 0.000 0.290 119 L C 0.783 177.621 176.870 -0.053 0.000 1.044 119 L CA -0.222 54.590 54.840 -0.045 0.000 0.810 119 L CB 1.113 43.158 42.059 -0.023 0.000 1.193 119 L HN 0.788 nan 8.230 nan 0.000 0.425 120 G N 3.906 112.654 108.800 -0.088 0.000 4.959 120 G HA2 0.294 4.251 3.960 -0.004 0.000 0.297 120 G HA3 0.294 4.251 3.960 -0.004 0.000 0.297 120 G C 0.774 175.605 174.900 -0.116 0.000 1.351 120 G CA -0.241 44.809 45.100 -0.083 0.000 1.016 120 G HN 0.778 nan 8.290 nan 0.000 0.592 121 I N -1.932 118.551 120.570 -0.146 0.000 3.684 121 I HA 0.381 4.549 4.170 -0.004 0.000 0.304 121 I C 1.234 177.264 176.117 -0.144 0.000 1.278 121 I CA 0.199 61.380 61.300 -0.198 0.000 1.272 121 I CB -0.288 37.498 38.000 -0.357 0.000 1.029 121 I HN 0.304 nan 8.210 nan 0.000 0.458 122 G N 2.108 110.852 108.800 -0.093 0.000 2.598 122 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.269 122 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.269 122 G C -0.165 174.696 174.900 -0.065 0.000 1.289 122 G CA 0.745 45.806 45.100 -0.064 0.000 0.926 122 G HN 1.036 nan 8.290 nan 0.000 0.567 123 V N -3.958 115.931 119.914 -0.042 0.000 3.078 123 V HA 0.869 4.986 4.120 -0.004 0.000 0.311 123 V C -0.199 175.953 176.094 0.096 0.000 1.138 123 V CA -1.239 61.060 62.300 -0.002 0.000 1.007 123 V CB 1.985 33.812 31.823 0.006 0.000 1.045 123 V HN 0.912 nan 8.190 nan 0.000 0.432 124 K N 2.296 122.768 120.400 0.120 0.000 2.183 124 K HA 0.512 4.829 4.320 -0.004 0.000 0.274 124 K C 0.028 176.754 176.600 0.209 0.000 1.009 124 K CA -0.693 55.666 56.287 0.120 0.000 0.888 124 K CB 1.446 33.965 32.500 0.032 0.000 1.078 124 K HN 0.911 nan 8.250 nan 0.000 0.459 125 R N 2.643 123.225 120.500 0.137 0.000 2.594 125 R HA 0.203 4.540 4.340 -0.004 0.000 0.272 125 R C -0.440 175.752 176.300 -0.181 0.000 1.074 125 R CA -0.438 55.543 56.100 -0.199 0.000 1.105 125 R CB 0.662 30.760 30.300 -0.337 0.000 1.008 125 R HN 0.441 nan 8.270 nan 0.000 0.472 126 R N 1.829 122.187 120.500 -0.237 0.000 2.594 126 R HA 0.106 4.444 4.340 -0.004 0.000 0.272 126 R C -0.276 175.981 176.300 -0.072 0.000 1.074 126 R CA -0.220 55.816 56.100 -0.107 0.000 1.105 126 R CB 0.676 30.928 30.300 -0.080 0.000 1.008 126 R HN 0.537 nan 8.270 nan 0.000 0.472 127 K N 2.096 122.478 120.400 -0.030 0.000 2.172 127 K HA 0.090 4.408 4.320 -0.004 0.000 0.276 127 K C 0.637 177.250 176.600 0.022 0.000 1.013 127 K CA -0.512 55.776 56.287 0.003 0.000 0.913 127 K CB 1.232 33.730 32.500 -0.003 0.000 1.055 127 K HN 0.241 nan 8.250 nan 0.000 0.461 128 L N 2.216 123.468 121.223 0.048 0.000 2.162 128 L HA 0.116 4.454 4.340 -0.004 0.000 0.205 128 L C 0.761 177.649 176.870 0.029 0.000 1.086 128 L CA 1.685 56.547 54.840 0.038 0.000 0.778 128 L CB -0.462 41.623 42.059 0.043 0.000 0.928 128 L HN 1.051 nan 8.230 nan 0.000 0.446 129 G N 0.275 109.096 108.800 0.035 0.000 2.368 129 G HA2 -0.111 3.847 3.960 -0.004 0.000 0.290 129 G HA3 -0.111 3.847 3.960 -0.004 0.000 0.290 129 G C -0.092 174.822 174.900 0.023 0.000 1.098 129 G CA 0.355 45.470 45.100 0.025 0.000 1.073 129 G HN 0.806 nan 8.290 nan 0.000 0.511 130 V N -2.912 117.020 119.914 0.030 0.000 3.040 130 V HA 0.966 5.083 4.120 -0.004 0.000 0.312 130 V C -2.080 174.036 176.094 0.036 0.000 1.115 130 V CA -2.664 59.652 62.300 0.027 0.000 0.998 130 V CB 2.167 34.003 31.823 0.023 0.000 1.042 130 V HN 0.194 nan 8.190 nan 0.000 0.433 131 P HA 0.352 nan 4.420 nan 0.000 0.268 131 P C 0.886 178.235 177.300 0.082 0.000 1.205 131 P CA 1.512 64.638 63.100 0.045 0.000 0.771 131 P CB 1.044 32.767 31.700 0.037 0.000 0.858 132 G N 2.255 111.114 108.800 0.099 0.000 2.284 132 G HA2 -0.310 3.648 3.960 -0.004 0.000 0.230 132 G HA3 -0.310 3.648 3.960 -0.004 0.000 0.230 132 G C 1.125 176.148 174.900 0.204 0.000 1.021 132 G CA 0.458 45.692 45.100 0.224 0.000 0.619 132 G HN 0.549 nan 8.290 nan 0.000 0.510 133 E N 0.569 120.839 120.200 0.117 0.000 2.070 133 E HA -0.248 4.100 4.350 -0.004 0.000 0.197 133 E C 2.386 179.047 176.600 0.101 0.000 1.004 133 E CA 2.220 58.682 56.400 0.105 0.000 0.805 133 E CB -0.094 29.661 29.700 0.093 0.000 0.744 133 E HN 0.761 nan 8.360 nan 0.000 0.451 134 Q N -0.006 119.825 119.800 0.050 0.000 2.123 134 Q HA -0.058 4.280 4.340 -0.004 0.000 0.196 134 Q C 2.073 178.039 176.000 -0.056 0.000 0.958 134 Q CA 0.995 56.807 55.803 0.016 0.000 0.841 134 Q CB -0.143 28.592 28.738 -0.005 0.000 0.915 134 Q HN 0.259 nan 8.270 nan 0.000 0.455 135 E N 0.463 120.576 120.200 -0.144 0.000 2.097 135 E HA -0.183 4.165 4.350 -0.004 0.000 0.196 135 E C 0.268 176.531 176.600 -0.560 0.000 1.000 135 E CA 0.989 57.147 56.400 -0.403 0.000 0.804 135 E CB 0.070 29.410 29.700 -0.599 0.000 0.740 135 E HN 0.344 nan 8.360 nan 0.000 0.454 136 F N 0.173 120.122 119.950 -0.003 0.000 2.668 136 F HA 0.358 4.882 4.527 -0.004 0.000 0.297 136 F C 0.380 176.173 175.800 -0.011 0.000 1.124 136 F CA -0.269 57.724 58.000 -0.011 0.000 1.353 136 F CB 0.271 39.257 39.000 -0.024 0.000 0.992 136 F HN -0.070 nan 8.300 nan 0.000 0.524 137 A N 0.067 122.948 122.820 0.102 0.000 2.477 137 A HA 0.454 4.771 4.320 -0.004 0.000 0.246 137 A C 1.572 179.204 177.584 0.081 0.000 1.078 137 A CA 0.578 52.676 52.037 0.102 0.000 0.770 137 A CB -0.453 18.605 19.000 0.097 0.000 1.011 137 A HN 0.964 nan 8.150 nan 0.000 0.494 138 G N 1.958 110.805 108.800 0.077 0.000 2.168 138 G HA2 -0.296 3.661 3.960 -0.004 0.000 0.263 138 G HA3 -0.296 3.661 3.960 -0.004 0.000 0.263 138 G C 0.456 175.398 174.900 0.070 0.000 0.977 138 G CA 0.771 45.907 45.100 0.061 0.000 0.659 138 G HN 1.291 nan 8.290 nan 0.000 0.533 139 R N -1.182 119.384 120.500 0.110 0.000 2.698 139 R HA 0.546 4.883 4.340 -0.004 0.000 0.422 139 R C 1.205 177.587 176.300 0.136 0.000 1.073 139 R CA 0.192 56.377 56.100 0.142 0.000 1.054 139 R CB 0.490 30.930 30.300 0.233 0.000 1.373 139 R HN 1.199 nan 8.270 nan 0.000 0.593 140 G N 0.817 109.677 108.800 0.101 0.000 2.421 140 G HA2 -0.125 3.833 3.960 -0.004 0.000 0.188 140 G HA3 -0.125 3.833 3.960 -0.004 0.000 0.188 140 G C 0.014 174.841 174.900 -0.120 0.000 1.001 140 G CA -0.679 44.467 45.100 0.077 0.000 0.693 140 G HN 0.173 nan 8.290 nan 0.000 0.479 141 I N 1.934 122.428 120.570 -0.127 0.000 2.385 141 I HA 0.628 4.795 4.170 -0.004 0.000 0.294 141 I C 0.196 176.076 176.117 -0.396 0.000 0.988 141 I CA -0.537 60.577 61.300 -0.310 0.000 1.265 141 I CB 1.805 39.685 38.000 -0.200 0.000 1.388 141 I HN 0.156 nan 8.210 nan 0.000 0.480 142 S N 4.266 119.558 115.700 -0.680 0.000 2.546 142 S HA 0.486 4.953 4.470 -0.004 0.000 0.274 142 S C -0.623 173.653 174.600 -0.540 0.000 1.121 142 S CA -0.461 57.426 58.200 -0.520 0.000 0.887 142 S CB 0.986 63.798 63.200 -0.646 0.000 1.094 142 S HN 0.452 nan 8.310 nan 0.000 0.474 143 Y N 1.399 121.688 120.300 -0.018 0.000 2.584 143 Y HA 0.427 4.974 4.550 -0.005 0.000 0.254 143 Y C 0.673 176.655 175.900 0.136 0.000 1.177 143 Y CA -0.548 57.578 58.100 0.044 0.000 1.216 143 Y CB 0.807 39.288 38.460 0.035 0.000 1.172 143 Y HN 0.601 nan 8.280 nan 0.000 0.529 144 C N -0.046 119.410 119.300 0.261 0.000 2.789 144 C HA 0.417 4.875 4.460 -0.004 0.000 0.324 144 C C 1.342 176.500 174.990 0.280 0.000 1.042 144 C CA -0.333 58.836 59.018 0.251 0.000 1.396 144 C CB -0.544 27.313 27.740 0.195 0.000 1.870 144 C HN 0.483 nan 8.230 nan 0.000 0.470 145 S N 2.308 118.134 115.700 0.209 0.000 2.359 145 S HA -0.181 4.287 4.470 -0.004 0.000 0.224 145 S C 1.866 176.449 174.600 -0.028 0.000 1.035 145 S CA 1.815 60.000 58.200 -0.024 0.000 1.018 145 S CB -0.138 62.945 63.200 -0.195 0.000 0.876 145 S HN 0.928 nan 8.310 nan 0.000 0.448 146 V N 1.287 121.212 119.914 0.018 0.000 2.490 146 V HA -0.191 3.927 4.120 -0.004 0.000 0.250 146 V C 2.108 178.225 176.094 0.038 0.000 1.061 146 V CA 1.878 64.195 62.300 0.029 0.000 1.064 146 V CB -0.761 31.100 31.823 0.062 0.000 0.670 146 V HN 0.697 nan 8.190 nan 0.000 0.461 147 C N 0.254 119.593 119.300 0.065 0.000 2.453 147 C HA -0.026 4.432 4.460 -0.004 0.000 0.277 147 C C 2.153 177.192 174.990 0.082 0.000 1.262 147 C CA 0.931 59.990 59.018 0.068 0.000 1.718 147 C CB -1.026 26.766 27.740 0.086 0.000 2.031 147 C HN 0.629 nan 8.230 nan 0.000 0.480 148 D N 0.470 120.971 120.400 0.167 0.000 2.369 148 D HA 0.195 4.833 4.640 -0.004 0.000 0.211 148 D C 1.997 178.458 176.300 0.268 0.000 1.077 148 D CA 0.655 54.813 54.000 0.263 0.000 0.842 148 D CB -0.187 40.877 40.800 0.440 0.000 0.947 148 D HN 0.417 nan 8.370 nan 0.000 0.509 149 A N 2.067 124.897 122.820 0.016 0.000 1.917 149 A HA -0.153 4.165 4.320 -0.004 0.000 0.219 149 A C -0.281 176.984 177.584 -0.533 0.000 1.182 149 A CA 1.373 53.283 52.037 -0.212 0.000 0.633 149 A CB -1.442 17.390 19.000 -0.280 0.000 0.819 149 A HN 0.160 nan 8.150 nan 0.000 0.448 150 P HA -0.072 nan 4.420 nan 0.000 0.225 150 P C 0.977 178.121 177.300 -0.260 0.000 1.148 150 P CA 0.717 63.370 63.100 -0.744 0.000 0.779 150 P CB -0.080 31.376 31.700 -0.405 0.000 0.780 151 L N -3.330 117.813 121.223 -0.132 0.000 2.554 151 L HA 0.077 4.415 4.340 -0.004 0.000 0.226 151 L C 0.781 177.381 176.870 -0.450 0.000 1.137 151 L CA 0.556 55.259 54.840 -0.228 0.000 0.863 151 L CB -0.368 41.545 42.059 -0.244 0.000 0.985 151 L HN -0.073 nan 8.230 nan 0.000 0.451 152 F N -0.055 119.896 119.950 0.002 0.000 2.855 152 F HA 0.238 4.763 4.527 -0.004 0.000 0.317 152 F C 0.982 176.826 175.800 0.074 0.000 1.169 152 F CA -0.721 57.320 58.000 0.069 0.000 1.299 152 F CB 0.149 39.249 39.000 0.166 0.000 0.962 152 F HN -0.173 nan 8.300 nan 0.000 0.506 153 K N 1.271 121.757 120.400 0.143 0.000 2.451 153 K HA -0.029 4.289 4.320 -0.004 0.000 0.280 153 K C 0.657 177.337 176.600 0.133 0.000 1.020 153 K CA 0.354 56.757 56.287 0.194 0.000 1.008 153 K CB 0.182 32.790 32.500 0.180 0.000 0.917 153 K HN 0.238 nan 8.250 nan 0.000 0.478 154 N N 2.397 121.174 118.700 0.128 0.000 2.721 154 N HA -0.218 4.519 4.740 -0.004 0.000 0.249 154 N C -1.113 174.457 175.510 0.099 0.000 1.072 154 N CA 1.003 54.107 53.050 0.090 0.000 0.710 154 N CB -0.599 37.924 38.487 0.060 0.000 0.993 154 N HN 0.586 nan 8.380 nan 0.000 0.547 155 R N -0.455 120.135 120.500 0.149 0.000 2.854 155 R HA 0.586 4.924 4.340 -0.004 0.000 0.271 155 R C -0.143 176.263 176.300 0.176 0.000 0.996 155 R CA -0.813 55.394 56.100 0.177 0.000 0.961 155 R CB 1.758 32.228 30.300 0.284 0.000 1.182 155 R HN -0.118 nan 8.270 nan 0.000 0.479 156 V N 2.595 122.606 119.914 0.160 0.000 2.509 156 V HA 0.389 4.507 4.120 -0.004 0.000 0.284 156 V C 0.299 176.499 176.094 0.176 0.000 1.047 156 V CA -0.459 61.931 62.300 0.150 0.000 0.952 156 V CB 1.518 33.442 31.823 0.167 0.000 0.988 156 V HN 0.612 nan 8.190 nan 0.000 0.469 157 V N 1.921 121.930 119.914 0.158 0.000 3.141 157 V HA 1.066 5.184 4.120 -0.004 0.000 0.312 157 V C -0.338 175.873 176.094 0.195 0.000 1.157 157 V CA -0.880 61.509 62.300 0.149 0.000 1.041 157 V CB 1.962 33.854 31.823 0.116 0.000 1.071 157 V HN 1.090 nan 8.190 nan 0.000 0.441 158 A N 1.144 124.068 122.820 0.172 0.000 2.374 158 A HA 0.927 5.244 4.320 -0.004 0.000 0.317 158 A C -0.940 176.736 177.584 0.154 0.000 1.094 158 A CA -0.740 51.403 52.037 0.177 0.000 0.765 158 A CB 1.942 21.009 19.000 0.110 0.000 1.268 158 A HN 1.420 nan 8.150 nan 0.000 0.438 159 V N 2.681 122.663 119.914 0.114 0.000 2.540 159 V HA 0.467 4.585 4.120 -0.004 0.000 0.302 159 V C -0.553 175.580 176.094 0.066 0.000 1.035 159 V CA -0.220 62.129 62.300 0.081 0.000 0.873 159 V CB 1.525 33.347 31.823 -0.002 0.000 0.992 159 V HN 0.736 nan 8.190 nan 0.000 0.428 160 I N 3.804 124.406 120.570 0.052 0.000 2.433 160 I HA 0.883 5.051 4.170 -0.004 0.000 0.292 160 I C 0.547 176.698 176.117 0.058 0.000 1.001 160 I CA -0.072 61.264 61.300 0.058 0.000 1.119 160 I CB 1.766 39.788 38.000 0.036 0.000 1.289 160 I HN 0.879 nan 8.210 nan 0.000 0.438 161 G N 3.386 112.246 108.800 0.101 0.000 2.347 161 G HA2 0.292 4.250 3.960 -0.004 0.000 0.477 161 G HA3 0.292 4.250 3.960 -0.004 0.000 0.477 161 G C -0.235 174.639 174.900 -0.044 0.000 1.349 161 G CA -0.269 44.879 45.100 0.080 0.000 1.000 161 G HN 0.893 nan 8.290 nan 0.000 0.605 162 G N -0.925 107.753 108.800 -0.205 0.000 4.385 162 G HA2 0.682 4.639 3.960 -0.004 0.000 0.283 162 G HA3 0.682 4.639 3.960 -0.004 0.000 0.283 162 G C 0.596 175.391 174.900 -0.175 0.000 1.020 162 G CA 1.218 46.054 45.100 -0.440 0.000 0.790 162 G HN 1.480 nan 8.290 nan 0.000 0.420 163 G N -0.114 108.637 108.800 -0.083 0.000 2.702 163 G HA2 0.406 4.364 3.960 -0.004 0.000 0.254 163 G HA3 0.406 4.364 3.960 -0.004 0.000 0.254 163 G C 0.345 175.242 174.900 -0.005 0.000 1.380 163 G CA -0.099 45.000 45.100 -0.001 0.000 1.042 163 G HN -0.082 nan 8.290 nan 0.000 0.557 164 D N -0.504 119.941 120.400 0.075 0.000 2.144 164 D HA -0.113 4.524 4.640 -0.004 0.000 0.200 164 D C 2.524 178.805 176.300 -0.030 0.000 0.978 164 D CA 1.438 55.499 54.000 0.103 0.000 0.833 164 D CB -0.099 40.842 40.800 0.236 0.000 0.961 164 D HN 0.232 nan 8.370 nan 0.000 0.470 165 S N 0.298 116.013 115.700 0.024 0.000 2.353 165 S HA -0.177 4.291 4.470 -0.004 0.000 0.222 165 S C 2.056 176.628 174.600 -0.046 0.000 1.035 165 S CA 1.679 59.896 58.200 0.027 0.000 1.025 165 S CB -0.132 63.141 63.200 0.123 0.000 0.902 165 S HN 0.259 nan 8.310 nan 0.000 0.440 166 A N 1.673 124.454 122.820 -0.065 0.000 1.873 166 A HA 0.067 4.385 4.320 -0.004 0.000 0.215 166 A C 2.224 179.688 177.584 -0.200 0.000 1.186 166 A CA 1.301 53.270 52.037 -0.114 0.000 0.616 166 A CB -0.740 18.186 19.000 -0.122 0.000 0.823 166 A HN 0.525 nan 8.150 nan 0.000 0.442 167 L N -0.192 120.875 121.223 -0.260 0.000 2.027 167 L HA -0.135 4.202 4.340 -0.004 0.000 0.206 167 L C 2.439 179.128 176.870 -0.302 0.000 1.074 167 L CA 1.980 56.633 54.840 -0.311 0.000 0.745 167 L CB -1.575 40.307 42.059 -0.295 0.000 0.898 167 L HN 0.537 nan 8.230 nan 0.000 0.433 168 E N -0.465 119.501 120.200 -0.390 0.000 2.110 168 E HA -0.159 4.189 4.350 -0.004 0.000 0.193 168 E C 2.124 178.580 176.600 -0.240 0.000 0.988 168 E CA 0.951 57.097 56.400 -0.424 0.000 0.804 168 E CB -0.223 29.212 29.700 -0.442 0.000 0.745 168 E HN 0.551 nan 8.360 nan 0.000 0.458 169 G N 1.438 110.122 108.800 -0.193 0.000 2.459 169 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.217 169 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.217 169 G C 1.711 176.487 174.900 -0.207 0.000 1.183 169 G CA 1.005 45.999 45.100 -0.177 0.000 0.776 169 G HN 0.359 nan 8.290 nan 0.000 0.552 170 A N 0.673 123.383 122.820 -0.184 0.000 1.933 170 A HA -0.029 4.289 4.320 -0.004 0.000 0.218 170 A C 2.171 179.685 177.584 -0.118 0.000 1.175 170 A CA 2.287 54.237 52.037 -0.146 0.000 0.628 170 A CB -0.407 18.527 19.000 -0.109 0.000 0.814 170 A HN 0.435 nan 8.150 nan 0.000 0.444 171 E N 0.399 120.522 120.200 -0.127 0.000 2.031 171 E HA -0.179 4.169 4.350 -0.004 0.000 0.193 171 E C 1.784 178.335 176.600 -0.081 0.000 0.994 171 E CA 1.660 58.000 56.400 -0.100 0.000 0.800 171 E CB -0.428 29.195 29.700 -0.130 0.000 0.752 171 E HN 0.595 nan 8.360 nan 0.000 0.447 172 I N -0.335 120.186 120.570 -0.082 0.000 2.315 172 I HA -0.184 3.984 4.170 -0.004 0.000 0.248 172 I C 1.978 178.119 176.117 0.041 0.000 1.117 172 I CA 0.912 62.205 61.300 -0.011 0.000 1.404 172 I CB 0.016 38.022 38.000 0.010 0.000 1.071 172 I HN 0.185 nan 8.210 nan 0.000 0.419 173 L N 0.739 121.919 121.223 -0.072 0.000 2.141 173 L HA -0.179 4.159 4.340 -0.004 0.000 0.209 173 L C 2.818 179.677 176.870 -0.019 0.000 1.094 173 L CA 1.471 56.258 54.840 -0.088 0.000 0.763 173 L CB -0.575 41.298 42.059 -0.311 0.000 0.908 173 L HN 0.406 nan 8.230 nan 0.000 0.437 174 S N -1.562 114.108 115.700 -0.050 0.000 2.419 174 S HA -0.159 4.309 4.470 -0.004 0.000 0.233 174 S C 2.001 176.575 174.600 -0.044 0.000 1.016 174 S CA 1.450 59.623 58.200 -0.046 0.000 0.974 174 S CB -0.308 62.859 63.200 -0.055 0.000 0.786 174 S HN 0.346 nan 8.310 nan 0.000 0.492 175 S N 0.201 115.864 115.700 -0.061 0.000 2.414 175 S HA 0.153 4.621 4.470 -0.004 0.000 0.227 175 S C 1.326 175.807 174.600 -0.198 0.000 1.022 175 S CA 0.762 58.871 58.200 -0.153 0.000 0.958 175 S CB -0.382 62.672 63.200 -0.242 0.000 0.797 175 S HN 0.681 nan 8.310 nan 0.000 0.493 176 Y N 1.643 121.926 120.300 -0.028 0.000 2.266 176 Y HA 0.273 4.820 4.550 -0.005 0.000 0.294 176 Y C 1.629 177.539 175.900 0.017 0.000 1.127 176 Y CA 0.191 58.291 58.100 0.000 0.000 1.140 176 Y CB -0.389 38.081 38.460 0.017 0.000 1.071 176 Y HN 0.062 nan 8.280 nan 0.000 0.525 177 S N -0.232 115.580 115.700 0.187 0.000 2.614 177 S HA 0.047 4.514 4.470 -0.004 0.000 0.265 177 S C 1.298 175.936 174.600 0.064 0.000 1.303 177 S CA -0.010 58.268 58.200 0.130 0.000 1.000 177 S CB 1.302 64.561 63.200 0.097 0.000 0.935 177 S HN 0.255 nan 8.310 nan 0.000 0.551 178 T N 1.678 116.270 114.554 0.064 0.000 2.674 178 T HA -0.047 4.300 4.350 -0.004 0.000 0.265 178 T C 0.715 175.408 174.700 -0.012 0.000 1.039 178 T CA 1.313 63.431 62.100 0.030 0.000 1.150 178 T CB -0.108 68.788 68.868 0.046 0.000 0.864 178 T HN 0.537 nan 8.240 nan 0.000 0.427 179 K N 0.038 120.423 120.400 -0.025 0.000 2.551 179 K HA 0.530 4.848 4.320 -0.004 0.000 0.269 179 K C -2.231 174.294 176.600 -0.126 0.000 0.949 179 K CA -0.607 55.611 56.287 -0.115 0.000 0.849 179 K CB 2.264 34.649 32.500 -0.193 0.000 1.411 179 K HN -0.124 nan 8.250 nan 0.000 0.432 180 V N 3.463 123.268 119.914 -0.183 0.000 2.487 180 V HA 0.394 4.512 4.120 -0.004 0.000 0.298 180 V C -1.408 174.581 176.094 -0.175 0.000 1.028 180 V CA -0.725 61.507 62.300 -0.114 0.000 0.860 180 V CB 1.261 33.043 31.823 -0.069 0.000 0.991 180 V HN 0.634 nan 8.190 nan 0.000 0.427 181 Y N 4.766 125.099 120.300 0.055 0.000 2.385 181 Y HA 0.529 5.077 4.550 -0.004 0.000 0.341 181 Y C -0.076 175.874 175.900 0.083 0.000 0.965 181 Y CA -0.631 57.519 58.100 0.082 0.000 1.180 181 Y CB 1.556 40.053 38.460 0.061 0.000 1.139 181 Y HN 0.502 nan 8.280 nan 0.000 0.502 182 L N 6.294 127.666 121.223 0.248 0.000 2.259 182 L HA 0.505 4.842 4.340 -0.004 0.000 0.288 182 L C -0.845 176.135 176.870 0.183 0.000 1.051 182 L CA -0.436 54.493 54.840 0.149 0.000 0.824 182 L CB -0.181 41.910 42.059 0.053 0.000 1.206 182 L HN 0.455 nan 8.230 nan 0.000 0.429 183 I N 5.236 125.901 120.570 0.159 0.000 2.336 183 I HA 0.347 4.515 4.170 -0.004 0.000 0.292 183 I C -0.815 175.422 176.117 0.200 0.000 0.991 183 I CA -0.633 60.759 61.300 0.154 0.000 1.227 183 I CB 1.166 39.228 38.000 0.103 0.000 1.366 183 I HN 0.637 nan 8.210 nan 0.000 0.466 184 H N 5.521 124.625 119.070 0.057 0.000 2.894 184 H HA 0.359 4.914 4.556 -0.003 0.000 0.367 184 H C 0.301 175.619 175.328 -0.017 0.000 1.144 184 H CA -1.214 54.858 56.048 0.041 0.000 1.180 184 H CB 1.571 31.399 29.762 0.110 0.000 1.758 184 H HN 0.568 nan 8.280 nan 0.000 0.541 185 R N 2.706 122.945 120.500 -0.435 0.000 2.280 185 R HA 0.173 4.510 4.340 -0.004 0.000 0.207 185 R C -0.107 175.924 176.300 -0.450 0.000 1.043 185 R CA 0.456 56.340 56.100 -0.359 0.000 1.006 185 R CB 0.288 30.459 30.300 -0.214 0.000 0.885 185 R HN 0.309 nan 8.270 nan 0.000 0.467 186 R N 0.127 120.147 120.500 -0.799 0.000 3.006 186 R HA 0.171 4.508 4.340 -0.004 0.000 0.235 186 R C -0.273 175.829 176.300 -0.330 0.000 1.362 186 R CA -0.725 55.103 56.100 -0.454 0.000 1.067 186 R CB 0.501 30.598 30.300 -0.340 0.000 1.396 186 R HN -0.087 nan 8.270 nan 0.000 0.504 187 D N -0.122 120.154 120.400 -0.208 0.000 2.289 187 D HA -0.031 4.606 4.640 -0.004 0.000 0.207 187 D C 0.024 176.194 176.300 -0.217 0.000 0.966 187 D CA 0.993 54.896 54.000 -0.163 0.000 0.868 187 D CB 0.541 41.286 40.800 -0.092 0.000 0.943 187 D HN 0.533 nan 8.370 nan 0.000 0.514 188 T N -3.461 110.960 114.554 -0.221 0.000 2.865 188 T HA 0.566 4.913 4.350 -0.004 0.000 0.294 188 T C -0.661 173.890 174.700 -0.248 0.000 1.119 188 T CA -0.950 61.008 62.100 -0.237 0.000 1.007 188 T CB 1.247 70.084 68.868 -0.053 0.000 1.225 188 T HN -0.209 nan 8.240 nan 0.000 0.515 189 F N 0.959 120.944 119.950 0.059 0.000 2.492 189 F HA 0.511 5.035 4.527 -0.006 0.000 0.327 189 F C 1.634 177.427 175.800 -0.012 0.000 1.079 189 F CA -1.385 56.585 58.000 -0.049 0.000 0.967 189 F CB 2.096 41.021 39.000 -0.126 0.000 1.169 189 F HN 0.723 nan 8.300 nan 0.000 0.472 190 K N 1.012 121.520 120.400 0.179 0.000 2.365 190 K HA 0.388 4.705 4.320 -0.004 0.000 0.197 190 K C 0.696 177.358 176.600 0.103 0.000 1.042 190 K CA 0.341 56.700 56.287 0.120 0.000 0.987 190 K CB -0.064 32.497 32.500 0.102 0.000 0.779 190 K HN 0.515 nan 8.250 nan 0.000 0.484 191 A N 2.270 125.151 122.820 0.103 0.000 2.466 191 A HA -0.019 4.299 4.320 -0.004 0.000 0.238 191 A C -0.127 177.503 177.584 0.075 0.000 1.074 191 A CA -0.205 51.888 52.037 0.092 0.000 0.774 191 A CB 0.034 19.056 19.000 0.036 0.000 1.015 191 A HN 0.331 nan 8.150 nan 0.000 0.498 192 Q N 1.641 121.461 119.800 0.034 0.000 2.304 192 Q HA 0.008 4.345 4.340 -0.004 0.000 0.301 192 Q C -1.246 174.696 176.000 -0.097 0.000 1.063 192 Q CA -0.805 54.918 55.803 -0.134 0.000 0.947 192 Q CB 0.362 28.813 28.738 -0.477 0.000 1.201 192 Q HN 0.570 nan 8.270 nan 0.000 0.389 193 P HA -0.200 nan 4.420 nan 0.000 0.218 193 P C 1.075 178.362 177.300 -0.022 0.000 1.148 193 P CA 1.025 64.121 63.100 -0.006 0.000 0.822 193 P CB 0.112 31.814 31.700 0.002 0.000 0.784 194 I N -1.166 119.332 120.570 -0.121 0.000 2.361 194 I HA -0.230 3.938 4.170 -0.004 0.000 0.251 194 I C 2.129 178.275 176.117 0.048 0.000 1.133 194 I CA 1.376 62.627 61.300 -0.081 0.000 1.413 194 I CB -0.921 36.983 38.000 -0.161 0.000 1.073 194 I HN -0.203 nan 8.210 nan 0.000 0.424 195 Y N -0.134 120.156 120.300 -0.017 0.000 2.163 195 Y HA -0.116 4.439 4.550 0.008 0.000 0.288 195 Y C 2.690 178.566 175.900 -0.040 0.000 1.136 195 Y CA 1.276 59.351 58.100 -0.041 0.000 1.147 195 Y CB -1.491 36.927 38.460 -0.070 0.000 0.987 195 Y HN -0.014 nan 8.280 nan 0.000 0.509 196 V N 0.241 120.238 119.914 0.139 0.000 2.287 196 V HA -0.243 3.875 4.120 -0.004 0.000 0.248 196 V C 2.260 178.461 176.094 0.178 0.000 1.053 196 V CA 2.071 64.440 62.300 0.116 0.000 1.027 196 V CB -0.457 31.473 31.823 0.178 0.000 0.646 196 V HN 0.309 nan 8.190 nan 0.000 0.447 197 E N -0.117 120.161 120.200 0.130 0.000 2.150 197 E HA -0.128 4.220 4.350 -0.004 0.000 0.193 197 E C 2.306 178.949 176.600 0.071 0.000 0.985 197 E CA 1.507 57.964 56.400 0.096 0.000 0.814 197 E CB -0.522 29.217 29.700 0.064 0.000 0.752 197 E HN 0.598 nan 8.360 nan 0.000 0.466 198 T N 0.973 115.576 114.554 0.082 0.000 2.770 198 T HA -0.062 4.286 4.350 -0.004 0.000 0.263 198 T C 2.142 176.868 174.700 0.042 0.000 1.039 198 T CA 1.098 63.232 62.100 0.058 0.000 1.142 198 T CB -0.136 68.781 68.868 0.083 0.000 0.868 198 T HN -0.025 nan 8.240 nan 0.000 0.435 199 V N 1.465 121.422 119.914 0.071 0.000 2.427 199 V HA -0.121 3.996 4.120 -0.004 0.000 0.248 199 V C 2.450 178.561 176.094 0.029 0.000 1.051 199 V CA 1.397 63.742 62.300 0.075 0.000 1.048 199 V CB -0.516 31.392 31.823 0.142 0.000 0.666 199 V HN 0.408 nan 8.190 nan 0.000 0.456 200 K N 0.096 120.511 120.400 0.025 0.000 2.152 200 K HA -0.200 4.118 4.320 -0.004 0.000 0.206 200 K C 2.112 178.628 176.600 -0.140 0.000 1.048 200 K CA 1.361 57.549 56.287 -0.165 0.000 0.933 200 K CB -0.078 32.398 32.500 -0.040 0.000 0.721 200 K HN 0.414 nan 8.250 nan 0.000 0.447 201 K N 0.312 120.673 120.400 -0.064 0.000 2.366 201 K HA -0.006 4.311 4.320 -0.004 0.000 0.198 201 K C -0.068 176.492 176.600 -0.066 0.000 1.044 201 K CA 0.466 56.718 56.287 -0.057 0.000 0.973 201 K CB 0.286 32.769 32.500 -0.029 0.000 0.767 201 K HN -0.082 nan 8.250 nan 0.000 0.475 202 K N 1.865 122.222 120.400 -0.071 0.000 2.383 202 K HA 0.035 4.353 4.320 -0.004 0.000 0.286 202 K C -1.766 174.780 176.600 -0.090 0.000 1.051 202 K CA -1.366 54.879 56.287 -0.070 0.000 0.974 202 K CB 0.752 33.217 32.500 -0.058 0.000 0.968 202 K HN -0.011 nan 8.250 nan 0.000 0.475 203 P HA -0.118 nan 4.420 nan 0.000 0.226 203 P C 0.181 177.428 177.300 -0.089 0.000 1.153 203 P CA 1.016 64.068 63.100 -0.081 0.000 0.777 203 P CB 0.320 31.983 31.700 -0.061 0.000 0.794 204 N N -0.190 118.458 118.700 -0.088 0.000 2.321 204 N HA 0.096 4.834 4.740 -0.004 0.000 0.242 204 N C -0.659 174.776 175.510 -0.126 0.000 1.141 204 N CA -0.459 52.528 53.050 -0.104 0.000 0.864 204 N CB 0.005 38.443 38.487 -0.083 0.000 1.100 204 N HN -0.083 nan 8.380 nan 0.000 0.510 205 V N 0.622 120.468 119.914 -0.114 0.000 2.409 205 V HA 0.310 4.428 4.120 -0.004 0.000 0.291 205 V C -0.292 175.752 176.094 -0.083 0.000 1.020 205 V CA -0.857 61.397 62.300 -0.077 0.000 0.848 205 V CB 1.850 33.675 31.823 0.004 0.000 0.990 205 V HN 0.276 nan 8.190 nan 0.000 0.430 206 E N 4.307 124.474 120.200 -0.055 0.000 2.151 206 E HA 0.456 4.804 4.350 -0.004 0.000 0.275 206 E C -1.400 175.412 176.600 0.354 0.000 0.936 206 E CA -0.690 55.734 56.400 0.040 0.000 0.777 206 E CB 0.966 30.644 29.700 -0.035 0.000 1.108 206 E HN 0.434 nan 8.360 nan 0.000 0.401 207 F N 3.686 123.703 119.950 0.111 0.000 2.445 207 F HA 0.205 4.729 4.527 -0.005 0.000 0.359 207 F C 0.160 176.062 175.800 0.170 0.000 1.101 207 F CA -1.019 57.090 58.000 0.181 0.000 1.177 207 F CB 1.404 40.531 39.000 0.211 0.000 1.110 207 F HN 0.200 nan 8.300 nan 0.000 0.522 208 V N 6.479 126.590 119.914 0.328 0.000 2.235 208 V HA 0.257 4.374 4.120 -0.004 0.000 0.266 208 V C 0.265 176.442 176.094 0.138 0.000 1.055 208 V CA -0.494 61.933 62.300 0.212 0.000 0.844 208 V CB 0.116 32.050 31.823 0.185 0.000 1.097 208 V HN 0.499 nan 8.190 nan 0.000 0.453 209 L N 2.406 123.693 121.223 0.107 0.000 2.468 209 L HA 0.443 4.780 4.340 -0.004 0.000 0.254 209 L C 1.075 177.925 176.870 -0.034 0.000 1.171 209 L CA -0.465 54.378 54.840 0.006 0.000 0.809 209 L CB 0.072 42.115 42.059 -0.026 0.000 1.155 209 L HN 0.626 nan 8.230 nan 0.000 0.473 210 N N -0.411 118.224 118.700 -0.108 0.000 2.716 210 N HA -0.181 4.557 4.740 -0.004 0.000 0.250 210 N C -1.127 174.342 175.510 -0.070 0.000 1.033 210 N CA 0.466 53.453 53.050 -0.105 0.000 0.727 210 N CB -0.610 37.835 38.487 -0.070 0.000 0.950 210 N HN 0.549 nan 8.380 nan 0.000 0.541 211 S N -0.760 114.901 115.700 -0.065 0.000 2.569 211 S HA 0.776 5.244 4.470 -0.004 0.000 0.280 211 S C -0.287 174.295 174.600 -0.030 0.000 1.111 211 S CA -0.755 57.425 58.200 -0.033 0.000 0.887 211 S CB 2.710 65.909 63.200 -0.002 0.000 1.095 211 S HN 0.293 nan 8.310 nan 0.000 0.476 212 V N -0.943 118.958 119.914 -0.021 0.000 2.962 212 V HA 0.819 4.937 4.120 -0.004 0.000 0.313 212 V C -0.662 175.427 176.094 -0.008 0.000 1.099 212 V CA -0.910 61.382 62.300 -0.012 0.000 0.971 212 V CB 1.476 33.289 31.823 -0.017 0.000 1.028 212 V HN 0.582 nan 8.190 nan 0.000 0.430 213 V N 3.819 123.732 119.914 -0.003 0.000 2.498 213 V HA 0.404 4.522 4.120 -0.004 0.000 0.279 213 V C 0.975 177.065 176.094 -0.006 0.000 1.048 213 V CA -0.326 61.969 62.300 -0.008 0.000 0.967 213 V CB 1.092 32.911 31.823 -0.006 0.000 0.988 213 V HN 1.003 nan 8.190 nan 0.000 0.473 214 K N 2.788 123.183 120.400 -0.009 0.000 2.335 214 K HA 0.292 4.610 4.320 -0.004 0.000 0.195 214 K C 0.498 177.099 176.600 0.003 0.000 1.058 214 K CA 0.373 56.658 56.287 -0.004 0.000 0.988 214 K CB 0.998 33.494 32.500 -0.007 0.000 0.880 214 K HN 0.810 nan 8.250 nan 0.000 0.513 215 E N 0.018 120.218 120.200 -0.000 0.000 2.388 215 E HA 0.334 4.682 4.350 -0.004 0.000 0.280 215 E C -1.568 175.032 176.600 0.001 0.000 1.019 215 E CA -0.435 55.972 56.400 0.012 0.000 0.806 215 E CB 1.728 31.437 29.700 0.014 0.000 1.246 215 E HN -0.088 nan 8.360 nan 0.000 0.443 216 I N 3.468 124.054 120.570 0.027 0.000 2.410 216 I HA 0.379 4.547 4.170 -0.004 0.000 0.286 216 I C -0.242 175.879 176.117 0.007 0.000 1.009 216 I CA -0.620 60.673 61.300 -0.012 0.000 1.111 216 I CB 1.459 39.467 38.000 0.013 0.000 1.262 216 I HN 0.288 nan 8.210 nan 0.000 0.443 217 K N 4.115 124.444 120.400 -0.119 0.000 2.258 217 K HA 0.941 5.259 4.320 -0.004 0.000 0.236 217 K C -0.058 176.279 176.600 -0.438 0.000 1.008 217 K CA -0.931 55.288 56.287 -0.114 0.000 0.869 217 K CB 2.568 35.042 32.500 -0.043 0.000 1.171 217 K HN 0.772 nan 8.250 nan 0.000 0.447 218 G N -0.048 108.605 108.800 -0.246 0.000 2.333 218 G HA2 0.005 3.963 3.960 -0.004 0.000 0.288 218 G HA3 0.005 3.963 3.960 -0.004 0.000 0.288 218 G C -1.118 173.848 174.900 0.111 0.000 1.286 218 G CA -0.437 44.489 45.100 -0.290 0.000 0.865 218 G HN 0.544 nan 8.290 nan 0.000 0.506 219 D N -0.754 119.718 120.400 0.119 0.000 3.180 219 D HA 0.263 4.901 4.640 -0.004 0.000 0.226 219 D C 1.853 178.322 176.300 0.282 0.000 1.252 219 D CA -0.117 53.990 54.000 0.178 0.000 1.287 219 D CB 0.533 41.382 40.800 0.082 0.000 0.919 219 D HN 0.287 nan 8.370 nan 0.000 0.186 220 K N 0.051 120.555 120.400 0.174 0.000 2.296 220 K HA 0.057 4.374 4.320 -0.004 0.000 0.200 220 K C 0.528 177.273 176.600 0.242 0.000 1.048 220 K CA 0.340 56.723 56.287 0.161 0.000 0.966 220 K CB 0.609 33.159 32.500 0.083 0.000 0.754 220 K HN 0.151 nan 8.250 nan 0.000 0.466 221 V N -3.775 116.262 119.914 0.205 0.000 3.181 221 V HA 0.369 4.486 4.120 -0.004 0.000 0.308 221 V C 0.044 176.020 176.094 -0.197 0.000 1.214 221 V CA -1.389 60.985 62.300 0.122 0.000 1.053 221 V CB 1.671 33.526 31.823 0.053 0.000 1.069 221 V HN -0.334 nan 8.190 nan 0.000 0.441 222 V N 1.846 121.544 119.914 -0.360 0.000 2.694 222 V HA 0.193 4.311 4.120 -0.004 0.000 0.306 222 V C 1.038 176.954 176.094 -0.296 0.000 1.054 222 V CA 0.760 62.712 62.300 -0.579 0.000 1.161 222 V CB 0.607 32.214 31.823 -0.360 0.000 0.916 222 V HN 1.061 nan 8.190 nan 0.000 0.490 223 K N 2.525 122.745 120.400 -0.300 0.000 2.544 223 K HA 0.285 4.603 4.320 -0.004 0.000 0.213 223 K C -0.077 176.447 176.600 -0.126 0.000 1.392 223 K CA -0.127 56.070 56.287 -0.151 0.000 0.980 223 K CB 1.001 33.433 32.500 -0.113 0.000 1.177 223 K HN 0.639 nan 8.250 nan 0.000 0.570 224 Q N 0.103 119.804 119.800 -0.166 0.000 2.462 224 Q HA 0.363 4.700 4.340 -0.004 0.000 0.285 224 Q C -1.635 174.288 176.000 -0.128 0.000 1.035 224 Q CA -0.810 54.918 55.803 -0.124 0.000 0.799 224 Q CB 3.067 31.749 28.738 -0.095 0.000 1.452 224 Q HN 0.035 nan 8.270 nan 0.000 0.404 225 V N -1.339 118.509 119.914 -0.110 0.000 2.531 225 V HA 0.817 4.935 4.120 -0.004 0.000 0.301 225 V C -0.763 175.280 176.094 -0.084 0.000 1.034 225 V CA -0.855 61.389 62.300 -0.093 0.000 0.865 225 V CB 1.600 33.370 31.823 -0.088 0.000 0.995 225 V HN 0.519 nan 8.190 nan 0.000 0.424 226 V N 5.482 125.361 119.914 -0.058 0.000 2.383 226 V HA 0.604 4.722 4.120 -0.004 0.000 0.275 226 V C 0.121 176.190 176.094 -0.042 0.000 1.036 226 V CA -0.248 62.023 62.300 -0.049 0.000 0.889 226 V CB 1.453 33.258 31.823 -0.031 0.000 0.985 226 V HN 0.889 nan 8.190 nan 0.000 0.459 227 V N 5.107 124.993 119.914 -0.047 0.000 2.823 227 V HA 0.670 4.788 4.120 -0.004 0.000 0.312 227 V C -0.567 175.511 176.094 -0.027 0.000 1.072 227 V CA -0.431 61.849 62.300 -0.034 0.000 0.937 227 V CB 2.138 33.938 31.823 -0.038 0.000 1.013 227 V HN 1.035 nan 8.190 nan 0.000 0.430 228 E N 4.786 124.974 120.200 -0.020 0.000 2.187 228 E HA 0.345 4.693 4.350 -0.004 0.000 0.268 228 E C -0.993 175.596 176.600 -0.017 0.000 0.896 228 E CA -0.783 55.606 56.400 -0.017 0.000 0.766 228 E CB 1.455 31.145 29.700 -0.016 0.000 1.142 228 E HN 0.747 nan 8.360 nan 0.000 0.408 229 N N 5.432 124.124 118.700 -0.015 0.000 2.411 229 N HA 0.054 4.791 4.740 -0.004 0.000 0.259 229 N C 0.919 176.418 175.510 -0.020 0.000 1.103 229 N CA 0.062 53.103 53.050 -0.015 0.000 0.954 229 N CB 0.781 39.263 38.487 -0.008 0.000 1.085 229 N HN 0.699 nan 8.380 nan 0.000 0.485 230 L N 3.333 124.538 121.223 -0.029 0.000 2.131 230 L HA -0.142 4.196 4.340 -0.004 0.000 0.210 230 L C 2.015 178.870 176.870 -0.026 0.000 1.092 230 L CA 1.144 55.966 54.840 -0.030 0.000 0.759 230 L CB -0.099 41.934 42.059 -0.043 0.000 0.903 230 L HN 0.525 nan 8.230 nan 0.000 0.435 231 K N -0.803 119.582 120.400 -0.025 0.000 2.099 231 K HA -0.003 4.314 4.320 -0.004 0.000 0.203 231 K C 2.087 178.679 176.600 -0.013 0.000 1.047 231 K CA 1.299 57.574 56.287 -0.019 0.000 0.963 231 K CB -0.056 32.432 32.500 -0.020 0.000 0.759 231 K HN 0.114 nan 8.250 nan 0.000 0.451 232 T N -0.572 113.976 114.554 -0.011 0.000 2.942 232 T HA 0.005 4.352 4.350 -0.004 0.000 0.265 232 T C 1.341 176.037 174.700 -0.007 0.000 1.062 232 T CA 1.195 63.291 62.100 -0.007 0.000 1.139 232 T CB 0.013 68.879 68.868 -0.003 0.000 0.883 232 T HN 0.555 nan 8.240 nan 0.000 0.468 233 G N 1.736 110.530 108.800 -0.010 0.000 2.225 233 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.254 233 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.254 233 G C 0.092 174.987 174.900 -0.009 0.000 0.988 233 G CA 0.343 45.437 45.100 -0.010 0.000 0.625 233 G HN 0.655 nan 8.290 nan 0.000 0.527 234 E N 1.168 121.364 120.200 -0.008 0.000 2.558 234 E HA 0.213 4.561 4.350 -0.004 0.000 0.255 234 E C 0.039 176.633 176.600 -0.011 0.000 0.968 234 E CA -0.073 56.323 56.400 -0.007 0.000 0.939 234 E CB 0.062 29.759 29.700 -0.004 0.000 0.921 234 E HN 0.235 nan 8.360 nan 0.000 0.477 235 I N 5.071 125.633 120.570 -0.012 0.000 2.378 235 I HA 0.307 4.475 4.170 -0.004 0.000 0.291 235 I C 0.015 176.119 176.117 -0.023 0.000 0.992 235 I CA -0.497 60.793 61.300 -0.017 0.000 1.154 235 I CB 1.159 39.150 38.000 -0.015 0.000 1.315 235 I HN 0.519 nan 8.210 nan 0.000 0.448 236 K N 4.913 125.294 120.400 -0.033 0.000 2.340 236 K HA 0.637 4.954 4.320 -0.004 0.000 0.244 236 K C -0.743 175.818 176.600 -0.064 0.000 0.973 236 K CA -0.818 55.441 56.287 -0.046 0.000 0.828 236 K CB 2.416 34.883 32.500 -0.055 0.000 1.226 236 K HN 0.412 nan 8.250 nan 0.000 0.437 237 E N 2.182 122.339 120.200 -0.072 0.000 2.145 237 E HA 0.273 4.620 4.350 -0.004 0.000 0.262 237 E C -1.055 175.472 176.600 -0.121 0.000 0.883 237 E CA -0.428 55.922 56.400 -0.083 0.000 0.748 237 E CB 1.291 30.957 29.700 -0.057 0.000 1.140 237 E HN 0.231 nan 8.360 nan 0.000 0.417 238 L N 3.124 124.242 121.223 -0.174 0.000 2.282 238 L HA 0.352 4.690 4.340 -0.004 0.000 0.288 238 L C -0.015 176.758 176.870 -0.161 0.000 1.033 238 L CA -0.989 53.694 54.840 -0.262 0.000 0.807 238 L CB 0.834 42.596 42.059 -0.495 0.000 1.209 238 L HN 0.360 nan 8.230 nan 0.000 0.423 239 N N 3.780 122.420 118.700 -0.100 0.000 2.401 239 N HA 0.323 5.060 4.740 -0.004 0.000 0.255 239 N C -0.609 174.905 175.510 0.006 0.000 1.110 239 N CA -0.006 53.021 53.050 -0.038 0.000 0.949 239 N CB 1.453 39.938 38.487 -0.003 0.000 1.110 239 N HN 0.376 nan 8.380 nan 0.000 0.490 240 V N 0.051 119.961 119.914 -0.006 0.000 3.007 240 V HA 0.490 4.608 4.120 -0.004 0.000 0.311 240 V C 0.361 176.471 176.094 0.026 0.000 1.120 240 V CA -0.993 61.334 62.300 0.043 0.000 0.980 240 V CB 2.133 33.979 31.823 0.038 0.000 1.033 240 V HN 0.398 nan 8.190 nan 0.000 0.429 241 N N 1.527 120.283 118.700 0.093 0.000 2.392 241 N HA 0.464 5.202 4.740 -0.004 0.000 0.177 241 N C 0.539 176.168 175.510 0.199 0.000 1.066 241 N CA 0.782 53.916 53.050 0.142 0.000 0.895 241 N CB 0.652 39.269 38.487 0.216 0.000 0.988 241 N HN 1.078 nan 8.380 nan 0.000 0.457 242 G N -0.269 108.559 108.800 0.047 0.000 2.696 242 G HA2 0.562 4.520 3.960 -0.004 0.000 0.295 242 G HA3 0.562 4.520 3.960 -0.004 0.000 0.295 242 G C -1.701 173.015 174.900 -0.307 0.000 1.398 242 G CA -0.325 44.603 45.100 -0.287 0.000 0.920 242 G HN -0.096 nan 8.290 nan 0.000 0.492 243 V N 1.182 120.809 119.914 -0.478 0.000 2.482 243 V HA 0.466 4.584 4.120 -0.004 0.000 0.295 243 V C -1.239 174.532 176.094 -0.539 0.000 1.026 243 V CA -0.657 61.455 62.300 -0.312 0.000 0.856 243 V CB 1.275 32.964 31.823 -0.222 0.000 1.001 243 V HN 0.590 nan 8.190 nan 0.000 0.424 244 F N 5.022 124.820 119.950 -0.254 0.000 2.361 244 F HA 0.556 5.081 4.527 -0.004 0.000 0.364 244 F C 0.398 176.078 175.800 -0.199 0.000 1.120 244 F CA -0.554 57.298 58.000 -0.247 0.000 1.102 244 F CB 1.127 40.002 39.000 -0.208 0.000 1.183 244 F HN 0.279 nan 8.300 nan 0.000 0.476 245 I N 4.574 125.032 120.570 -0.187 0.000 2.301 245 I HA 0.182 4.349 4.170 -0.004 0.000 0.292 245 I C 0.068 176.186 176.117 0.001 0.000 1.046 245 I CA -0.084 61.148 61.300 -0.113 0.000 1.282 245 I CB 0.555 38.430 38.000 -0.208 0.000 1.409 245 I HN 0.483 nan 8.210 nan 0.000 0.484 246 E N 8.168 128.380 120.200 0.021 0.000 3.588 246 E HA 0.202 4.550 4.350 -0.004 0.000 0.213 246 E C 0.457 177.057 176.600 -0.000 0.000 1.168 246 E CA -0.040 56.375 56.400 0.025 0.000 1.254 246 E CB 0.846 30.566 29.700 0.034 0.000 1.302 246 E HN 0.703 nan 8.360 nan 0.000 0.429 247 I N -2.586 117.961 120.570 -0.038 0.000 3.889 247 I HA 0.446 4.614 4.170 -0.004 0.000 0.332 247 I C 0.671 176.751 176.117 -0.062 0.000 1.493 247 I CA -0.355 60.932 61.300 -0.022 0.000 1.158 247 I CB 0.160 38.162 38.000 0.003 0.000 1.117 247 I HN 0.201 nan 8.210 nan 0.000 0.411 248 G N 1.497 110.224 108.800 -0.122 0.000 2.728 248 G HA2 -0.159 3.799 3.960 -0.004 0.000 0.294 248 G HA3 -0.159 3.799 3.960 -0.004 0.000 0.294 248 G C -0.959 173.717 174.900 -0.373 0.000 1.342 248 G CA -0.515 44.553 45.100 -0.053 0.000 0.866 248 G HN 0.283 nan 8.290 nan 0.000 0.534 249 F N -0.400 119.614 119.950 0.107 0.000 2.629 249 F HA 0.559 5.083 4.527 -0.005 0.000 0.316 249 F C -0.433 175.395 175.800 0.046 0.000 1.081 249 F CA -0.855 57.192 58.000 0.079 0.000 0.954 249 F CB 2.211 41.278 39.000 0.110 0.000 1.337 249 F HN 0.318 nan 8.300 nan 0.000 0.474 250 D N 3.213 123.726 120.400 0.188 0.000 2.329 250 D HA 0.284 4.922 4.640 -0.004 0.000 0.232 250 D C -2.437 173.841 176.300 -0.036 0.000 1.088 250 D CA -1.268 52.767 54.000 0.059 0.000 0.835 250 D CB 1.366 42.183 40.800 0.029 0.000 1.078 250 D HN 0.073 nan 8.370 nan 0.000 0.495 251 P HA 0.192 nan 4.420 nan 0.000 0.274 251 P C -2.423 174.732 177.300 -0.242 0.000 1.246 251 P CA -1.359 61.442 63.100 -0.498 0.000 0.795 251 P CB 0.352 31.418 31.700 -1.057 0.000 1.006 252 P HA 0.083 nan 4.420 nan 0.000 0.218 252 P C 0.692 177.989 177.300 -0.006 0.000 1.793 252 P CA -0.027 63.033 63.100 -0.066 0.000 0.941 252 P CB -0.679 30.978 31.700 -0.072 0.000 1.919 253 T N -0.718 113.811 114.554 -0.042 0.000 2.746 253 T HA -0.123 4.225 4.350 -0.004 0.000 0.267 253 T C 1.234 175.951 174.700 0.028 0.000 1.039 253 T CA 1.481 63.574 62.100 -0.011 0.000 1.142 253 T CB -0.366 68.487 68.868 -0.025 0.000 0.866 253 T HN 0.217 nan 8.240 nan 0.000 0.444 254 D N 0.536 120.960 120.400 0.040 0.000 2.117 254 D HA -0.034 4.604 4.640 -0.004 0.000 0.197 254 D C 1.649 177.989 176.300 0.067 0.000 0.987 254 D CA 0.678 54.704 54.000 0.044 0.000 0.829 254 D CB -0.475 40.352 40.800 0.046 0.000 0.961 254 D HN 0.350 nan 8.370 nan 0.000 0.460 255 F N 1.395 121.325 119.950 -0.033 0.000 2.146 255 F HA -0.084 4.440 4.527 -0.005 0.000 0.298 255 F C 2.172 177.953 175.800 -0.032 0.000 1.096 255 F CA 1.379 59.361 58.000 -0.031 0.000 1.275 255 F CB -0.126 38.853 39.000 -0.036 0.000 1.008 255 F HN -0.065 nan 8.300 nan 0.000 0.480 256 A N 0.399 123.307 122.820 0.147 0.000 1.877 256 A HA -0.191 4.126 4.320 -0.004 0.000 0.216 256 A C 2.257 179.806 177.584 -0.058 0.000 1.186 256 A CA 1.851 53.914 52.037 0.043 0.000 0.620 256 A CB -0.693 18.348 19.000 0.067 0.000 0.822 256 A HN 0.427 nan 8.150 nan 0.000 0.443 257 K N 0.330 120.708 120.400 -0.038 0.000 2.057 257 K HA -0.126 4.192 4.320 -0.004 0.000 0.207 257 K C 2.352 178.901 176.600 -0.085 0.000 1.049 257 K CA 1.621 57.880 56.287 -0.047 0.000 0.931 257 K CB -0.232 32.253 32.500 -0.024 0.000 0.714 257 K HN 0.661 nan 8.250 nan 0.000 0.440 258 S N 0.912 116.538 115.700 -0.124 0.000 2.447 258 S HA -0.060 4.408 4.470 -0.004 0.000 0.233 258 S C 1.239 175.719 174.600 -0.200 0.000 1.006 258 S CA 0.868 58.978 58.200 -0.150 0.000 0.957 258 S CB -0.084 63.019 63.200 -0.162 0.000 0.773 258 S HN 0.205 nan 8.310 nan 0.000 0.507 259 N N 1.123 119.661 118.700 -0.270 0.000 2.238 259 N HA 0.230 4.968 4.740 -0.004 0.000 0.222 259 N C 0.850 176.282 175.510 -0.130 0.000 1.133 259 N CA 0.578 53.477 53.050 -0.252 0.000 0.854 259 N CB 0.676 38.891 38.487 -0.454 0.000 1.041 259 N HN 0.625 nan 8.380 nan 0.000 0.510 260 G N 1.512 110.256 108.800 -0.093 0.000 2.249 260 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.273 260 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.273 260 G C -0.092 174.785 174.900 -0.039 0.000 1.036 260 G CA 0.045 45.114 45.100 -0.050 0.000 0.824 260 G HN 0.351 nan 8.290 nan 0.000 0.504 261 I N 0.405 120.948 120.570 -0.045 0.000 2.378 261 I HA 0.292 4.459 4.170 -0.004 0.000 0.291 261 I C 0.626 176.735 176.117 -0.013 0.000 0.992 261 I CA -0.825 60.457 61.300 -0.030 0.000 1.154 261 I CB 1.314 39.300 38.000 -0.023 0.000 1.315 261 I HN 0.119 nan 8.210 nan 0.000 0.448 262 E N 4.336 124.530 120.200 -0.009 0.000 2.392 262 E HA 0.194 4.542 4.350 -0.004 0.000 0.264 262 E C -0.289 176.322 176.600 0.018 0.000 1.024 262 E CA -0.054 56.348 56.400 0.004 0.000 0.903 262 E CB 0.854 30.556 29.700 0.004 0.000 0.963 262 E HN 0.605 nan 8.360 nan 0.000 0.432 263 T N -0.650 113.920 114.554 0.027 0.000 2.932 263 T HA 0.298 4.646 4.350 -0.004 0.000 0.289 263 T C -0.175 174.559 174.700 0.057 0.000 1.039 263 T CA -1.207 60.921 62.100 0.047 0.000 1.024 263 T CB 1.503 70.395 68.868 0.041 0.000 1.090 263 T HN 0.451 nan 8.240 nan 0.000 0.496 264 D N -0.316 120.137 120.400 0.088 0.000 2.469 264 D HA 0.155 4.793 4.640 -0.004 0.000 0.278 264 D C 1.638 177.991 176.300 0.088 0.000 1.231 264 D CA 0.011 54.060 54.000 0.082 0.000 1.075 264 D CB -0.417 40.437 40.800 0.089 0.000 1.121 264 D HN 0.647 nan 8.370 nan 0.000 0.571 265 T N -3.270 111.331 114.554 0.079 0.000 3.072 265 T HA -0.057 4.291 4.350 -0.004 0.000 0.266 265 T C 0.775 175.537 174.700 0.103 0.000 1.127 265 T CA 0.552 62.697 62.100 0.074 0.000 1.107 265 T CB -0.435 68.467 68.868 0.057 0.000 0.910 265 T HN 0.368 nan 8.240 nan 0.000 0.513 266 N N 0.832 119.627 118.700 0.158 0.000 2.236 266 N HA 0.228 4.965 4.740 -0.004 0.000 0.196 266 N C 1.449 177.118 175.510 0.265 0.000 1.114 266 N CA 0.675 53.868 53.050 0.237 0.000 0.859 266 N CB 0.769 39.429 38.487 0.289 0.000 0.982 266 N HN 0.648 nan 8.380 nan 0.000 0.493 267 G N 0.607 109.514 108.800 0.177 0.000 2.157 267 G HA2 -0.275 3.682 3.960 -0.004 0.000 0.248 267 G HA3 -0.275 3.682 3.960 -0.004 0.000 0.248 267 G C -0.315 174.576 174.900 -0.015 0.000 0.979 267 G CA -0.107 45.028 45.100 0.057 0.000 0.650 267 G HN 0.277 nan 8.290 nan 0.000 0.529 268 Y N -0.081 120.239 120.300 0.033 0.000 2.326 268 Y HA 0.607 5.157 4.550 -0.001 0.000 0.324 268 Y C 1.594 177.505 175.900 0.018 0.000 1.291 268 Y CA -0.891 57.224 58.100 0.024 0.000 1.348 268 Y CB 0.553 39.024 38.460 0.018 0.000 1.294 268 Y HN 0.125 nan 8.280 nan 0.000 0.525 269 I N 2.904 123.562 120.570 0.147 0.000 2.517 269 I HA -0.006 4.162 4.170 -0.004 0.000 0.285 269 I C 0.081 176.243 176.117 0.076 0.000 1.106 269 I CA -0.004 61.346 61.300 0.084 0.000 1.402 269 I CB 0.110 38.145 38.000 0.058 0.000 1.399 269 I HN 0.364 nan 8.210 nan 0.000 0.535 270 K N 6.404 126.834 120.400 0.049 0.000 2.379 270 K HA 0.319 4.637 4.320 -0.004 0.000 0.284 270 K C -0.496 176.109 176.600 0.009 0.000 1.044 270 K CA -0.175 56.130 56.287 0.030 0.000 0.974 270 K CB 0.945 33.458 32.500 0.022 0.000 0.962 270 K HN 0.503 nan 8.250 nan 0.000 0.474 271 V N -0.503 119.409 119.914 -0.004 0.000 3.040 271 V HA 0.407 4.524 4.120 -0.004 0.000 0.312 271 V C -0.482 175.599 176.094 -0.021 0.000 1.115 271 V CA -1.198 61.096 62.300 -0.011 0.000 0.998 271 V CB 1.891 33.701 31.823 -0.022 0.000 1.042 271 V HN 0.796 nan 8.190 nan 0.000 0.433 272 D N 0.502 120.906 120.400 0.006 0.000 2.511 272 D HA 0.201 4.839 4.640 -0.004 0.000 0.276 272 D C 1.033 177.305 176.300 -0.046 0.000 1.220 272 D CA 0.071 54.078 54.000 0.011 0.000 1.077 272 D CB 0.744 41.591 40.800 0.079 0.000 1.126 272 D HN 0.820 nan 8.370 nan 0.000 0.583 273 E N -0.938 119.221 120.200 -0.068 0.000 2.160 273 E HA -0.176 4.171 4.350 -0.004 0.000 0.195 273 E C 0.599 176.934 176.600 -0.442 0.000 0.991 273 E CA 0.943 57.175 56.400 -0.280 0.000 0.810 273 E CB -0.141 29.382 29.700 -0.294 0.000 0.742 273 E HN 0.566 nan 8.360 nan 0.000 0.466 274 W N 0.059 121.337 121.300 -0.037 0.000 3.391 274 W HA 0.257 4.915 4.660 -0.003 0.000 0.372 274 W C 0.014 176.546 176.519 0.021 0.000 1.171 274 W CA -0.380 56.955 57.345 -0.017 0.000 1.862 274 W CB 0.458 29.927 29.460 0.014 0.000 1.048 274 W HN 0.004 nan 8.180 nan 0.000 0.726 275 M N -0.174 119.484 119.600 0.097 0.000 2.751 275 M HA -0.265 4.213 4.480 -0.004 0.000 0.199 275 M C -0.250 176.193 176.300 0.239 0.000 0.550 275 M CA 1.173 56.536 55.300 0.105 0.000 0.640 275 M CB -2.601 30.044 32.600 0.075 0.000 2.351 275 M HN 0.171 nan 8.290 nan 0.000 0.613 276 R N 0.746 121.388 120.500 0.236 0.000 2.308 276 R HA 0.517 4.855 4.340 -0.004 0.000 0.305 276 R C 1.160 177.449 176.300 -0.019 0.000 1.053 276 R CA 0.195 56.380 56.100 0.142 0.000 0.957 276 R CB 0.973 31.375 30.300 0.169 0.000 1.022 276 R HN 0.430 nan 8.270 nan 0.000 0.461 277 T N -1.681 112.783 114.554 -0.150 0.000 2.814 277 T HA 0.036 4.384 4.350 -0.004 0.000 0.284 277 T C 1.516 176.154 174.700 -0.103 0.000 0.998 277 T CA -0.353 61.681 62.100 -0.110 0.000 0.935 277 T CB 1.124 69.911 68.868 -0.135 0.000 1.167 277 T HN 0.563 nan 8.240 nan 0.000 0.545 278 S N -1.023 114.638 115.700 -0.066 0.000 2.507 278 S HA 0.061 4.529 4.470 -0.004 0.000 0.235 278 S C 0.601 175.168 174.600 -0.056 0.000 0.988 278 S CA -0.229 57.944 58.200 -0.044 0.000 0.944 278 S CB -0.548 62.638 63.200 -0.023 0.000 0.762 278 S HN 0.566 nan 8.310 nan 0.000 0.526 279 V N 3.831 123.689 119.914 -0.093 0.000 2.370 279 V HA 0.394 4.511 4.120 -0.004 0.000 0.279 279 V C -2.515 173.496 176.094 -0.138 0.000 1.029 279 V CA -2.245 60.014 62.300 -0.069 0.000 0.870 279 V CB 1.011 32.813 31.823 -0.035 0.000 0.984 279 V HN 0.150 nan 8.190 nan 0.000 0.451 280 P HA 0.229 nan 4.420 nan 0.000 0.264 280 P C 0.984 178.154 177.300 -0.217 0.000 1.193 280 P CA 1.216 64.258 63.100 -0.098 0.000 0.763 280 P CB 0.633 32.387 31.700 0.089 0.000 0.810 281 G N 1.390 109.662 108.800 -0.880 0.000 2.195 281 G HA2 -0.191 3.766 3.960 -0.004 0.000 0.246 281 G HA3 -0.191 3.766 3.960 -0.004 0.000 0.246 281 G C -0.066 174.330 174.900 -0.840 0.000 0.984 281 G CA -0.173 44.265 45.100 -1.104 0.000 0.633 281 G HN 0.536 nan 8.290 nan 0.000 0.525 282 V N 1.367 120.701 119.914 -0.967 0.000 2.448 282 V HA 0.794 4.912 4.120 -0.004 0.000 0.295 282 V C -0.228 175.273 176.094 -0.990 0.000 1.025 282 V CA -0.693 61.125 62.300 -0.802 0.000 0.859 282 V CB 1.184 32.710 31.823 -0.496 0.000 0.988 282 V HN 0.240 nan 8.190 nan 0.000 0.431 283 F N 2.305 122.161 119.950 -0.155 0.000 2.598 283 F HA 0.935 5.459 4.527 -0.005 0.000 0.327 283 F C 0.385 176.143 175.800 -0.071 0.000 1.057 283 F CA -0.725 57.222 58.000 -0.089 0.000 0.957 283 F CB 2.032 40.993 39.000 -0.065 0.000 1.278 283 F HN 0.578 nan 8.300 nan 0.000 0.484 284 A N 0.547 123.435 122.820 0.112 0.000 2.587 284 A HA 0.977 5.294 4.320 -0.004 0.000 0.293 284 A C -1.753 175.851 177.584 0.032 0.000 1.087 284 A CA -0.444 51.619 52.037 0.043 0.000 0.692 284 A CB 1.579 20.587 19.000 0.014 0.000 1.291 284 A HN 1.385 nan 8.150 nan 0.000 0.407 285 A N -0.220 122.604 122.820 0.007 0.000 2.594 285 A HA 1.007 5.324 4.320 -0.004 0.000 0.295 285 A C 0.353 177.934 177.584 -0.005 0.000 1.071 285 A CA 0.390 52.422 52.037 -0.008 0.000 0.685 285 A CB 0.749 19.741 19.000 -0.012 0.000 1.285 285 A HN 2.959 nan 8.150 nan 0.000 0.405 286 G N 0.964 109.768 108.800 0.006 0.000 2.587 286 G HA2 -0.035 3.922 3.960 -0.004 0.000 0.212 286 G HA3 -0.035 3.922 3.960 -0.004 0.000 0.212 286 G C 0.148 175.064 174.900 0.027 0.000 1.327 286 G CA 0.638 45.750 45.100 0.019 0.000 0.898 286 G HN 0.881 nan 8.290 nan 0.000 0.551 287 D N -0.290 120.117 120.400 0.010 0.000 2.228 287 D HA -0.139 4.498 4.640 -0.004 0.000 0.203 287 D C 2.593 178.968 176.300 0.126 0.000 0.988 287 D CA 2.348 56.357 54.000 0.015 0.000 0.864 287 D CB -0.506 40.253 40.800 -0.068 0.000 0.928 287 D HN 0.998 nan 8.370 nan 0.000 0.469 288 C N -0.255 119.093 119.300 0.079 0.000 2.472 288 C HA 0.112 4.570 4.460 -0.004 0.000 0.278 288 C C 1.435 176.546 174.990 0.202 0.000 1.447 288 C CA 0.138 59.215 59.018 0.097 0.000 1.773 288 C CB -1.652 26.083 27.740 -0.009 0.000 1.793 288 C HN 0.269 nan 8.230 nan 0.000 0.544 289 T N -0.918 113.732 114.554 0.159 0.000 2.881 289 T HA 0.462 4.809 4.350 -0.004 0.000 0.278 289 T C 0.939 175.697 174.700 0.096 0.000 0.982 289 T CA 0.406 62.576 62.100 0.116 0.000 0.989 289 T CB 1.378 70.257 68.868 0.019 0.000 1.058 289 T HN 0.578 nan 8.240 nan 0.000 0.529 290 S N -0.331 115.395 115.700 0.043 0.000 2.562 290 S HA 0.330 4.797 4.470 -0.004 0.000 0.221 290 S C 0.964 175.516 174.600 -0.079 0.000 0.975 290 S CA -0.286 57.898 58.200 -0.027 0.000 0.918 290 S CB -0.609 62.596 63.200 0.009 0.000 0.772 290 S HN 1.101 nan 8.310 nan 0.000 0.531 291 A N 1.065 123.822 122.820 -0.104 0.000 2.328 291 A HA 0.512 4.830 4.320 -0.004 0.000 0.284 291 A C 0.168 177.717 177.584 -0.058 0.000 1.160 291 A CA -0.548 51.362 52.037 -0.211 0.000 0.818 291 A CB -0.507 18.259 19.000 -0.390 0.000 1.087 291 A HN 0.526 nan 8.150 nan 0.000 0.504 292 W N 1.211 122.495 121.300 -0.026 0.000 5.770 292 W HA -0.135 4.519 4.660 -0.011 0.000 0.389 292 W C 0.125 176.644 176.519 0.001 0.000 1.469 292 W CA -0.157 57.196 57.345 0.014 0.000 0.975 292 W CB -1.560 27.957 29.460 0.094 0.000 2.622 292 W HN 0.572 nan 8.180 nan 0.000 1.500 293 L N 1.318 122.602 121.223 0.101 0.000 2.540 293 L HA 0.348 4.685 4.340 -0.004 0.000 0.276 293 L C 1.602 178.477 176.870 0.007 0.000 1.212 293 L CA 2.658 57.455 54.840 -0.071 0.000 0.893 293 L CB 0.319 42.260 42.059 -0.198 0.000 1.138 293 L HN 0.660 nan 8.230 nan 0.000 0.491 294 G N 5.124 113.906 108.800 -0.031 0.000 2.317 294 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.227 294 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.227 294 G C 0.112 175.094 174.900 0.138 0.000 1.042 294 G CA 0.128 45.260 45.100 0.053 0.000 0.623 294 G HN 0.535 nan 8.290 nan 0.000 0.509 295 F N 4.064 124.008 119.950 -0.009 0.000 2.404 295 F HA 0.690 5.216 4.527 -0.002 0.000 0.359 295 F C 0.778 176.576 175.800 -0.003 0.000 1.134 295 F CA -1.095 56.896 58.000 -0.016 0.000 1.160 295 F CB 0.426 39.393 39.000 -0.054 0.000 1.186 295 F HN 0.071 nan 8.300 nan 0.000 0.526 296 R N 5.569 125.917 120.500 -0.253 0.000 2.335 296 R HA 0.356 4.693 4.340 -0.004 0.000 0.302 296 R C -0.748 175.353 176.300 -0.332 0.000 1.147 296 R CA -0.664 55.293 56.100 -0.239 0.000 1.111 296 R CB 1.220 31.393 30.300 -0.212 0.000 1.122 296 R HN 0.532 nan 8.270 nan 0.000 0.557 297 Q N 0.994 120.562 119.800 -0.386 0.000 2.451 297 Q HA 0.239 4.577 4.340 -0.004 0.000 0.281 297 Q C 1.017 176.965 176.000 -0.086 0.000 1.099 297 Q CA -0.673 54.940 55.803 -0.316 0.000 0.806 297 Q CB 2.440 30.822 28.738 -0.594 0.000 1.419 297 Q HN 0.175 nan 8.270 nan 0.000 0.427 298 V N 0.908 120.839 119.914 0.028 0.000 2.295 298 V HA -0.223 3.895 4.120 -0.004 0.000 0.246 298 V C 2.078 178.329 176.094 0.261 0.000 1.049 298 V CA 1.869 64.262 62.300 0.156 0.000 1.024 298 V CB -0.462 31.478 31.823 0.196 0.000 0.648 298 V HN 0.714 nan 8.190 nan 0.000 0.447 299 I N 1.134 121.882 120.570 0.297 0.000 2.208 299 I HA -0.245 3.923 4.170 -0.004 0.000 0.245 299 I C 2.598 178.811 176.117 0.159 0.000 1.097 299 I CA 2.477 63.923 61.300 0.243 0.000 1.363 299 I CB -0.440 37.585 38.000 0.042 0.000 1.051 299 I HN 0.557 nan 8.210 nan 0.000 0.413 300 T N -1.582 113.044 114.554 0.120 0.000 2.942 300 T HA 0.079 4.426 4.350 -0.004 0.000 0.265 300 T C 1.987 176.830 174.700 0.238 0.000 1.062 300 T CA 0.735 62.979 62.100 0.240 0.000 1.139 300 T CB -0.861 68.171 68.868 0.274 0.000 0.883 300 T HN 0.313 nan 8.240 nan 0.000 0.468 301 A N 1.405 124.310 122.820 0.143 0.000 1.898 301 A HA 0.083 4.401 4.320 -0.004 0.000 0.216 301 A C 2.599 180.228 177.584 0.076 0.000 1.181 301 A CA 1.472 53.567 52.037 0.097 0.000 0.620 301 A CB -1.123 17.917 19.000 0.067 0.000 0.819 301 A HN 0.384 nan 8.150 nan 0.000 0.442 302 V N -0.098 119.875 119.914 0.098 0.000 2.407 302 V HA -0.249 3.868 4.120 -0.004 0.000 0.248 302 V C 3.022 179.125 176.094 0.016 0.000 1.055 302 V CA 1.937 64.267 62.300 0.050 0.000 1.049 302 V CB -1.195 30.692 31.823 0.107 0.000 0.662 302 V HN 0.616 nan 8.190 nan 0.000 0.455 303 A N -0.877 121.976 122.820 0.055 0.000 1.898 303 A HA -0.252 4.065 4.320 -0.004 0.000 0.216 303 A C 2.177 179.732 177.584 -0.048 0.000 1.181 303 A CA 1.688 53.729 52.037 0.006 0.000 0.620 303 A CB -0.445 18.619 19.000 0.107 0.000 0.819 303 A HN 0.602 nan 8.150 nan 0.000 0.442 304 Q N -0.697 119.103 119.800 -0.001 0.000 2.170 304 Q HA -0.098 4.240 4.340 -0.004 0.000 0.203 304 Q C 2.139 178.093 176.000 -0.077 0.000 0.976 304 Q CA 1.050 56.809 55.803 -0.073 0.000 0.858 304 Q CB -0.380 28.326 28.738 -0.052 0.000 0.907 304 Q HN 0.699 nan 8.270 nan 0.000 0.433 305 G N 0.771 109.536 108.800 -0.059 0.000 2.418 305 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.217 305 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.217 305 G C 1.489 176.320 174.900 -0.116 0.000 1.158 305 G CA 0.807 45.871 45.100 -0.059 0.000 0.771 305 G HN 0.417 nan 8.290 nan 0.000 0.545 306 A N 0.140 122.811 122.820 -0.250 0.000 1.902 306 A HA 0.056 4.373 4.320 -0.004 0.000 0.217 306 A C 2.603 179.977 177.584 -0.351 0.000 1.181 306 A CA 1.891 53.557 52.037 -0.618 0.000 0.623 306 A CB -0.636 17.695 19.000 -1.116 0.000 0.818 306 A HN 0.261 nan 8.150 nan 0.000 0.443 307 V N -0.276 119.511 119.914 -0.212 0.000 2.358 307 V HA -0.207 3.910 4.120 -0.004 0.000 0.246 307 V C 3.035 179.126 176.094 -0.005 0.000 1.047 307 V CA 1.848 64.104 62.300 -0.074 0.000 1.035 307 V CB -1.158 30.576 31.823 -0.148 0.000 0.658 307 V HN 0.612 nan 8.190 nan 0.000 0.452 308 A N -0.003 122.794 122.820 -0.039 0.000 1.933 308 A HA -0.077 4.241 4.320 -0.004 0.000 0.218 308 A C 2.407 179.913 177.584 -0.131 0.000 1.175 308 A CA 1.914 53.930 52.037 -0.035 0.000 0.628 308 A CB -0.689 18.330 19.000 0.032 0.000 0.814 308 A HN 0.557 nan 8.150 nan 0.000 0.444 309 A N -0.961 121.839 122.820 -0.032 0.000 1.933 309 A HA -0.069 4.248 4.320 -0.004 0.000 0.218 309 A C 2.281 179.901 177.584 0.061 0.000 1.175 309 A CA 2.233 54.304 52.037 0.058 0.000 0.628 309 A CB -1.120 18.009 19.000 0.216 0.000 0.814 309 A HN 0.426 nan 8.150 nan 0.000 0.444 310 T N -0.158 114.451 114.554 0.092 0.000 2.777 310 T HA -0.080 4.268 4.350 -0.004 0.000 0.266 310 T C 2.252 176.870 174.700 -0.136 0.000 1.040 310 T CA 1.614 63.719 62.100 0.008 0.000 1.141 310 T CB -0.259 68.721 68.868 0.186 0.000 0.868 310 T HN 0.472 nan 8.240 nan 0.000 0.444 311 S N 1.407 116.994 115.700 -0.188 0.000 2.383 311 S HA 0.004 4.472 4.470 -0.004 0.000 0.227 311 S C 2.578 176.736 174.600 -0.738 0.000 1.026 311 S CA 0.885 58.859 58.200 -0.376 0.000 0.981 311 S CB -0.505 62.509 63.200 -0.309 0.000 0.818 311 S HN 0.578 nan 8.310 nan 0.000 0.472 312 A N 0.677 122.908 122.820 -0.981 0.000 1.902 312 A HA -0.136 4.181 4.320 -0.004 0.000 0.217 312 A C 1.944 179.434 177.584 -0.157 0.000 1.181 312 A CA 1.638 53.276 52.037 -0.666 0.000 0.623 312 A CB -0.968 17.841 19.000 -0.318 0.000 0.818 312 A HN 0.579 nan 8.150 nan 0.000 0.443 313 Y N 0.681 120.801 120.300 -0.300 0.000 2.097 313 Y HA -0.238 4.309 4.550 -0.005 0.000 0.282 313 Y C 2.472 178.238 175.900 -0.222 0.000 1.152 313 Y CA 2.193 60.106 58.100 -0.312 0.000 1.136 313 Y CB -0.434 37.557 38.460 -0.782 0.000 0.975 313 Y HN 0.273 nan 8.280 nan 0.000 0.498 314 R N -1.370 118.948 120.500 -0.303 0.000 2.081 314 R HA -0.226 4.111 4.340 -0.004 0.000 0.235 314 R C 2.213 178.395 176.300 -0.197 0.000 1.131 314 R CA 1.851 57.769 56.100 -0.304 0.000 0.960 314 R CB -0.931 29.261 30.300 -0.180 0.000 0.856 314 R HN 0.524 nan 8.270 nan 0.000 0.436 315 Y N 1.015 121.216 120.300 -0.164 0.000 2.145 315 Y HA -0.246 4.302 4.550 -0.004 0.000 0.286 315 Y C 2.079 177.956 175.900 -0.038 0.000 1.145 315 Y CA 1.535 59.629 58.100 -0.010 0.000 1.148 315 Y CB -0.219 38.380 38.460 0.231 0.000 0.981 315 Y HN -0.223 nan 8.280 nan 0.000 0.507 316 V N 0.190 120.126 119.914 0.035 0.000 2.358 316 V HA -0.320 3.798 4.120 -0.004 0.000 0.246 316 V C 2.552 178.528 176.094 -0.196 0.000 1.047 316 V CA 2.453 64.729 62.300 -0.040 0.000 1.035 316 V CB -1.397 30.467 31.823 0.068 0.000 0.658 316 V HN 0.719 nan 8.190 nan 0.000 0.452 317 T N -1.913 112.442 114.554 -0.331 0.000 2.867 317 T HA -0.197 4.151 4.350 -0.004 0.000 0.268 317 T C 1.649 176.194 174.700 -0.258 0.000 1.057 317 T CA 1.605 63.495 62.100 -0.351 0.000 1.136 317 T CB -0.339 68.162 68.868 -0.612 0.000 0.874 317 T HN 0.567 nan 8.240 nan 0.000 0.466 318 E N 0.909 120.948 120.200 -0.268 0.000 2.107 318 E HA -0.046 4.301 4.350 -0.004 0.000 0.191 318 E C 2.309 178.774 176.600 -0.225 0.000 0.982 318 E CA 0.713 56.980 56.400 -0.223 0.000 0.809 318 E CB -0.075 29.495 29.700 -0.217 0.000 0.756 318 E HN 0.538 nan 8.360 nan 0.000 0.459 319 K N 1.442 121.666 120.400 -0.295 0.000 1.985 319 K HA -0.102 4.215 4.320 -0.004 0.000 0.210 319 K C 0.777 177.286 176.600 -0.152 0.000 1.047 319 K CA 0.966 57.098 56.287 -0.259 0.000 0.932 319 K CB 0.134 32.450 32.500 -0.307 0.000 0.716 319 K HN -0.086 nan 8.250 nan 0.000 0.439 320 K N 0.000 120.323 120.400 -0.129 0.000 2.780 320 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 320 K CA 0.000 56.236 56.287 -0.084 0.000 0.838 320 K CB 0.000 32.461 32.500 -0.066 0.000 1.064 320 K HN 0.000 nan 8.250 nan 0.000 0.543