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 3iji_1_A DATA FIRST_RESID 47 DATA SEQUENCE KMTFFPYELK LRHVFTVATY SRTTTPDVQV EIEYEGVTGY GEASMPPYLG DATA SEQUENCE ETVESVMNFL KKVNLEQFSD PFQLEDILSY VDSLSPKDTA AKAAVDIALH DATA SEQUENCE DLVGKLLGAP WYKIWGLNKE KTPSTTFTIG IDTPDVVRAK TKECAGLFNI DATA SEQUENCE LKVKLGRDND KEMIETIRSV TDLPIAVDAN QGWKDRQYAL DMIHWLKEKG DATA SEQUENCE IVMIEQPMPK EQLDDIAWVT QQSPLPVFAD ESLQRLGDVA ALKGAFTGIN DATA SEQUENCE IKLMKCTGMR EAWKMVTLAH ALGMRVMVGC MTETSCAISA ASQFSPAVDF DATA SEQUENCE ADLDGNLLIS NDRFKGVEVV NGKITLNDLP GIGVMK 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 47 K HA 0.000 nan 4.320 nan 0.000 0.191 47 K C 0.000 176.658 176.600 0.096 0.000 0.988 47 K CA 0.000 56.341 56.287 0.090 0.000 0.838 47 K CB 0.000 32.537 32.500 0.062 0.000 1.064 48 M N 2.686 122.362 119.600 0.127 0.000 2.205 48 M HA 0.399 4.886 4.480 0.012 0.000 0.344 48 M C -0.426 175.987 176.300 0.189 0.000 1.085 48 M CA -0.127 55.277 55.300 0.173 0.000 1.001 48 M CB 1.346 34.080 32.600 0.222 0.000 1.626 48 M HN 0.673 nan 8.290 nan 0.000 0.442 49 T N 1.615 116.264 114.554 0.158 0.000 2.924 49 T HA 0.885 5.242 4.350 0.012 0.000 0.291 49 T C -0.831 173.961 174.700 0.154 0.000 1.045 49 T CA -0.674 61.425 62.100 -0.002 0.000 1.015 49 T CB 1.564 70.439 68.868 0.011 0.000 1.103 49 T HN 0.642 nan 8.240 nan 0.000 0.496 50 F N -0.455 119.582 119.950 0.145 0.000 2.703 50 F HA 0.830 5.363 4.527 0.009 0.000 0.308 50 F C -1.791 174.121 175.800 0.186 0.000 1.126 50 F CA -2.089 55.951 58.000 0.067 0.000 0.959 50 F CB 1.152 40.167 39.000 0.026 0.000 1.297 50 F HN 0.861 nan 8.300 nan 0.000 0.441 51 F N -1.655 118.459 119.950 0.272 0.000 2.703 51 F HA 0.864 5.397 4.527 0.009 0.000 0.308 51 F C -3.523 172.408 175.800 0.217 0.000 1.126 51 F CA -2.911 55.206 58.000 0.194 0.000 0.959 51 F CB 1.205 40.269 39.000 0.106 0.000 1.297 51 F HN 0.235 nan 8.300 nan 0.000 0.441 52 P HA 0.155 nan 4.420 nan 0.000 0.271 52 P C -1.590 175.970 177.300 0.433 0.000 1.216 52 P CA 0.414 63.686 63.100 0.287 0.000 0.776 52 P CB 0.214 32.045 31.700 0.218 0.000 0.881 53 Y N 1.421 121.813 120.300 0.154 0.000 2.517 53 Y HA 0.205 4.761 4.550 0.010 0.000 0.346 53 Y C -0.026 175.928 175.900 0.090 0.000 1.113 53 Y CA -0.867 57.335 58.100 0.170 0.000 1.295 53 Y CB 0.651 39.210 38.460 0.166 0.000 1.094 53 Y HN 0.311 nan 8.280 nan 0.000 0.608 54 E N 4.808 124.914 120.200 -0.156 0.000 2.465 54 E HA 0.156 4.513 4.350 0.012 0.000 0.260 54 E C -0.855 175.586 176.600 -0.265 0.000 0.980 54 E CA -0.069 56.243 56.400 -0.146 0.000 0.927 54 E CB 0.600 30.241 29.700 -0.097 0.000 0.934 54 E HN 0.683 nan 8.360 nan 0.000 0.459 55 L N 4.988 126.138 121.223 -0.121 0.000 2.305 55 L HA 0.275 4.622 4.340 0.012 0.000 0.281 55 L C 0.174 176.989 176.870 -0.091 0.000 1.085 55 L CA -0.651 54.131 54.840 -0.096 0.000 0.813 55 L CB 0.755 42.803 42.059 -0.017 0.000 1.157 55 L HN 0.359 nan 8.230 nan 0.000 0.436 56 K N 5.285 125.629 120.400 -0.094 0.000 2.263 56 K HA 0.484 4.811 4.320 0.012 0.000 0.272 56 K C -0.486 176.074 176.600 -0.067 0.000 1.033 56 K CA -0.398 55.844 56.287 -0.076 0.000 0.884 56 K CB 1.578 34.030 32.500 -0.079 0.000 1.107 56 K HN 0.499 nan 8.250 nan 0.000 0.460 57 L N 3.427 124.612 121.223 -0.063 0.000 2.371 57 L HA 0.296 4.643 4.340 0.012 0.000 0.272 57 L C 1.802 178.610 176.870 -0.103 0.000 1.124 57 L CA -0.404 54.392 54.840 -0.073 0.000 0.816 57 L CB 0.581 42.613 42.059 -0.045 0.000 1.129 57 L HN 0.494 nan 8.230 nan 0.000 0.448 58 R N 0.661 121.068 120.500 -0.155 0.000 2.120 58 R HA -0.016 4.331 4.340 0.012 0.000 0.234 58 R C 0.080 175.988 176.300 -0.653 0.000 1.123 58 R CA 0.970 56.848 56.100 -0.371 0.000 0.975 58 R CB -0.034 30.045 30.300 -0.369 0.000 0.866 58 R HN 0.566 nan 8.270 nan 0.000 0.446 59 H N -2.143 116.955 119.070 0.046 0.000 2.990 59 H HA 0.182 4.745 4.556 0.012 0.000 0.343 59 H C -0.734 174.633 175.328 0.065 0.000 1.270 59 H CA -1.013 55.066 56.048 0.051 0.000 1.118 59 H CB 1.075 30.873 29.762 0.061 0.000 1.861 59 H HN -0.266 nan 8.280 nan 0.000 0.544 60 V N 2.148 122.172 119.914 0.183 0.000 2.557 60 V HA -0.123 4.004 4.120 0.012 0.000 0.301 60 V C -0.015 176.168 176.094 0.149 0.000 1.026 60 V CA 0.664 63.027 62.300 0.105 0.000 1.137 60 V CB -0.739 31.107 31.823 0.039 0.000 0.917 60 V HN 0.447 nan 8.190 nan 0.000 0.484 61 F N 4.586 124.506 119.950 -0.049 0.000 2.444 61 F HA 0.595 5.129 4.527 0.012 0.000 0.342 61 F C 0.294 176.029 175.800 -0.109 0.000 1.121 61 F CA -0.232 57.732 58.000 -0.060 0.000 0.997 61 F CB 1.649 40.626 39.000 -0.038 0.000 1.130 61 F HN 0.485 nan 8.300 nan 0.000 0.454 62 T N 5.591 119.732 114.554 -0.688 0.000 2.829 62 T HA 0.613 4.970 4.350 0.012 0.000 0.280 62 T C -1.089 173.226 174.700 -0.641 0.000 0.999 62 T CA -0.623 61.150 62.100 -0.544 0.000 0.983 62 T CB 1.698 70.373 68.868 -0.322 0.000 0.968 62 T HN 0.321 nan 8.240 nan 0.000 0.446 63 V N 2.794 122.470 119.914 -0.397 0.000 2.380 63 V HA 0.677 4.804 4.120 0.012 0.000 0.286 63 V C 0.741 176.692 176.094 -0.240 0.000 1.015 63 V CA 0.092 62.197 62.300 -0.324 0.000 0.834 63 V CB -0.022 31.617 31.823 -0.306 0.000 1.009 63 V HN 1.311 nan 8.190 nan 0.000 0.428 64 A N 5.121 127.814 122.820 -0.212 0.000 5.122 64 A HA -0.289 4.038 4.320 0.012 0.000 0.315 64 A C 1.500 179.015 177.584 -0.115 0.000 1.926 64 A CA 1.916 53.860 52.037 -0.155 0.000 0.712 64 A CB -1.902 17.003 19.000 -0.158 0.000 1.325 64 A HN 1.812 nan 8.150 nan 0.000 0.371 65 T N -4.407 110.103 114.554 -0.072 0.000 3.129 65 T HA 0.492 4.849 4.350 0.012 0.000 0.267 65 T C -0.043 174.668 174.700 0.018 0.000 1.018 65 T CA 1.096 63.174 62.100 -0.037 0.000 0.903 65 T CB 0.135 68.990 68.868 -0.022 0.000 1.067 65 T HN 1.534 nan 8.240 nan 0.000 0.549 66 Y N 2.359 122.575 120.300 -0.141 0.000 2.369 66 Y HA 0.658 5.214 4.550 0.011 0.000 0.337 66 Y C -0.686 175.163 175.900 -0.086 0.000 0.961 66 Y CA -1.540 56.499 58.100 -0.101 0.000 1.186 66 Y CB 1.057 39.445 38.460 -0.121 0.000 1.139 66 Y HN 0.080 nan 8.280 nan 0.000 0.494 67 S N 6.914 122.316 115.700 -0.496 0.000 2.549 67 S HA 0.813 5.290 4.470 0.012 0.000 0.297 67 S C -0.842 173.411 174.600 -0.579 0.000 1.115 67 S CA -0.962 56.964 58.200 -0.455 0.000 1.059 67 S CB 1.476 64.547 63.200 -0.216 0.000 1.046 67 S HN 0.825 nan 8.310 nan 0.000 0.506 68 R N -0.799 119.498 120.500 -0.338 0.000 2.734 68 R HA 0.608 4.955 4.340 0.012 0.000 0.271 68 R C -0.418 175.868 176.300 -0.024 0.000 1.021 68 R CA -0.813 55.172 56.100 -0.192 0.000 0.893 68 R CB 0.627 30.813 30.300 -0.190 0.000 1.244 68 R HN 0.609 nan 8.270 nan 0.000 0.464 69 T N -3.084 111.469 114.554 -0.002 0.000 3.043 69 T HA 0.198 4.555 4.350 0.012 0.000 0.272 69 T C 0.178 174.880 174.700 0.003 0.000 0.990 69 T CA 0.517 62.624 62.100 0.012 0.000 0.897 69 T CB 0.143 69.013 68.868 0.004 0.000 1.111 69 T HN 0.812 nan 8.240 nan 0.000 0.529 70 T N -0.927 113.635 114.554 0.012 0.000 2.864 70 T HA 0.665 5.022 4.350 0.012 0.000 0.299 70 T C -1.279 173.435 174.700 0.022 0.000 1.166 70 T CA -0.624 61.476 62.100 0.000 0.000 1.007 70 T CB 2.067 70.933 68.868 -0.003 0.000 1.219 70 T HN -0.026 nan 8.240 nan 0.000 0.506 71 T N 3.003 117.559 114.554 0.003 0.000 2.937 71 T HA 0.552 4.909 4.350 0.012 0.000 0.297 71 T C -2.942 171.764 174.700 0.010 0.000 0.991 71 T CA -0.953 61.157 62.100 0.017 0.000 0.990 71 T CB 1.635 70.500 68.868 -0.005 0.000 0.991 71 T HN 0.442 nan 8.240 nan 0.000 0.440 72 P HA 0.264 nan 4.420 nan 0.000 0.266 72 P C -0.637 176.677 177.300 0.023 0.000 1.195 72 P CA 0.044 63.157 63.100 0.021 0.000 0.768 72 P CB 0.582 32.294 31.700 0.020 0.000 0.838 73 D N 1.487 121.915 120.400 0.046 0.000 2.717 73 D HA 0.320 4.967 4.640 0.012 0.000 0.223 73 D C -1.825 174.526 176.300 0.085 0.000 1.240 73 D CA -0.332 53.707 54.000 0.065 0.000 0.801 73 D CB 2.187 43.052 40.800 0.109 0.000 1.556 73 D HN -0.033 nan 8.370 nan 0.000 0.462 74 V N 3.154 123.094 119.914 0.044 0.000 2.531 74 V HA 0.328 4.455 4.120 0.012 0.000 0.301 74 V C -0.337 175.713 176.094 -0.073 0.000 1.034 74 V CA -0.766 61.538 62.300 0.008 0.000 0.865 74 V CB 1.840 33.676 31.823 0.022 0.000 0.995 74 V HN 0.458 nan 8.190 nan 0.000 0.424 75 Q N 3.156 122.788 119.800 -0.281 0.000 2.257 75 Q HA 0.631 4.978 4.340 0.012 0.000 0.255 75 Q C -0.845 174.984 176.000 -0.285 0.000 0.920 75 Q CA -0.345 55.249 55.803 -0.349 0.000 0.927 75 Q CB 2.518 30.874 28.738 -0.638 0.000 1.229 75 Q HN 0.529 nan 8.270 nan 0.000 0.433 76 V N 2.070 121.956 119.914 -0.047 0.000 2.769 76 V HA 0.448 4.575 4.120 0.012 0.000 0.312 76 V C -0.386 175.775 176.094 0.111 0.000 1.061 76 V CA -0.700 61.643 62.300 0.071 0.000 0.931 76 V CB 2.275 34.142 31.823 0.073 0.000 1.010 76 V HN 0.712 nan 8.190 nan 0.000 0.433 77 E N 3.488 123.763 120.200 0.124 0.000 2.275 77 E HA 0.602 4.959 4.350 0.012 0.000 0.270 77 E C -1.524 175.094 176.600 0.030 0.000 0.882 77 E CA -0.538 55.887 56.400 0.042 0.000 0.758 77 E CB 2.791 32.541 29.700 0.082 0.000 1.195 77 E HN 0.526 nan 8.360 nan 0.000 0.419 78 I N 2.456 123.002 120.570 -0.040 0.000 2.410 78 I HA 0.225 4.402 4.170 0.012 0.000 0.286 78 I C -0.229 175.877 176.117 -0.018 0.000 1.009 78 I CA -0.635 60.666 61.300 0.000 0.000 1.111 78 I CB 1.505 39.502 38.000 -0.006 0.000 1.262 78 I HN 0.360 nan 8.210 nan 0.000 0.443 79 E N 7.018 127.235 120.200 0.028 0.000 2.191 79 E HA 0.290 4.647 4.350 0.012 0.000 0.278 79 E C -2.067 174.610 176.600 0.129 0.000 0.972 79 E CA -0.546 55.878 56.400 0.040 0.000 0.804 79 E CB 2.210 31.922 29.700 0.021 0.000 1.110 79 E HN 0.502 nan 8.360 nan 0.000 0.394 80 Y N 3.034 123.321 120.300 -0.023 0.000 2.330 80 Y HA 0.160 4.716 4.550 0.011 0.000 0.324 80 Y C -0.537 175.363 175.900 0.001 0.000 1.093 80 Y CA -0.539 57.557 58.100 -0.005 0.000 1.103 80 Y CB 0.817 39.272 38.460 -0.009 0.000 1.183 80 Y HN 0.779 nan 8.280 nan 0.000 0.433 81 E N 4.454 124.348 120.200 -0.510 0.000 2.269 81 E HA -0.284 4.074 4.350 0.012 0.000 0.223 81 E C 1.093 177.591 176.600 -0.170 0.000 1.244 81 E CA 1.156 57.307 56.400 -0.414 0.000 0.713 81 E CB -1.296 28.021 29.700 -0.638 0.000 1.178 81 E HN 1.343 nan 8.360 nan 0.000 0.370 82 G N -1.761 106.983 108.800 -0.093 0.000 2.199 82 G HA2 -0.343 3.624 3.960 0.012 0.000 0.254 82 G HA3 -0.343 3.624 3.960 0.012 0.000 0.254 82 G C 0.338 175.234 174.900 -0.007 0.000 0.982 82 G CA 0.183 45.260 45.100 -0.038 0.000 0.632 82 G HN 0.369 nan 8.290 nan 0.000 0.529 83 V N 1.250 121.170 119.914 0.010 0.000 2.483 83 V HA 0.724 4.851 4.120 0.012 0.000 0.295 83 V C 0.321 176.415 176.094 -0.001 0.000 1.035 83 V CA -0.027 62.289 62.300 0.027 0.000 0.896 83 V CB 1.831 33.696 31.823 0.069 0.000 0.986 83 V HN 0.264 nan 8.190 nan 0.000 0.447 84 T N 3.197 117.713 114.554 -0.063 0.000 2.807 84 T HA 0.624 4.981 4.350 0.012 0.000 0.279 84 T C 0.217 174.710 174.700 -0.346 0.000 0.993 84 T CA -0.402 61.577 62.100 -0.203 0.000 0.970 84 T CB 1.581 70.283 68.868 -0.277 0.000 0.950 84 T HN 0.957 nan 8.240 nan 0.000 0.441 85 G N 1.811 110.416 108.800 -0.325 0.000 2.379 85 G HA2 0.589 4.556 3.960 0.012 0.000 0.327 85 G HA3 0.589 4.556 3.960 0.012 0.000 0.327 85 G C -1.433 173.235 174.900 -0.386 0.000 1.145 85 G CA -0.448 44.488 45.100 -0.274 0.000 0.905 85 G HN 0.589 nan 8.290 nan 0.000 0.466 86 Y N 0.719 121.005 120.300 -0.023 0.000 2.330 86 Y HA 0.611 5.168 4.550 0.011 0.000 0.336 86 Y C 0.909 176.741 175.900 -0.113 0.000 1.036 86 Y CA -0.229 57.839 58.100 -0.054 0.000 1.125 86 Y CB 2.297 40.667 38.460 -0.150 0.000 1.194 86 Y HN 0.709 nan 8.280 nan 0.000 0.469 87 G N 1.519 110.363 108.800 0.074 0.000 2.630 87 G HA2 0.659 4.626 3.960 0.012 0.000 0.296 87 G HA3 0.659 4.626 3.960 0.012 0.000 0.296 87 G C -1.777 173.124 174.900 0.003 0.000 1.285 87 G CA -0.811 44.293 45.100 0.007 0.000 0.958 87 G HN 0.544 nan 8.290 nan 0.000 0.479 88 E N -1.021 119.166 120.200 -0.021 0.000 2.363 88 E HA 0.584 4.941 4.350 0.012 0.000 0.281 88 E C -1.421 175.163 176.600 -0.027 0.000 0.953 88 E CA -0.977 55.413 56.400 -0.017 0.000 0.778 88 E CB 2.068 31.764 29.700 -0.006 0.000 1.220 88 E HN 0.849 nan 8.360 nan 0.000 0.431 89 A N 2.408 125.213 122.820 -0.025 0.000 2.330 89 A HA 0.628 4.955 4.320 0.012 0.000 0.313 89 A C -1.014 176.557 177.584 -0.021 0.000 1.124 89 A CA -0.531 51.483 52.037 -0.039 0.000 0.774 89 A CB 1.916 20.883 19.000 -0.055 0.000 1.198 89 A HN 0.343 nan 8.150 nan 0.000 0.465 90 S N 1.820 117.501 115.700 -0.032 0.000 2.473 90 S HA 0.659 5.136 4.470 0.012 0.000 0.307 90 S C -0.787 173.781 174.600 -0.052 0.000 1.094 90 S CA -0.501 57.684 58.200 -0.025 0.000 1.070 90 S CB 0.282 63.468 63.200 -0.022 0.000 1.019 90 S HN 0.505 nan 8.310 nan 0.000 0.480 91 M N 5.935 125.506 119.600 -0.048 0.000 2.561 91 M HA 0.387 4.874 4.480 0.012 0.000 0.266 91 M C -2.684 173.559 176.300 -0.096 0.000 1.080 91 M CA -2.034 53.219 55.300 -0.078 0.000 0.993 91 M CB 0.882 33.447 32.600 -0.058 0.000 1.303 91 M HN 0.270 nan 8.290 nan 0.000 0.462 92 P HA 0.092 nan 4.420 nan 0.000 0.263 92 P C -1.866 175.265 177.300 -0.282 0.000 1.195 92 P CA -0.750 62.238 63.100 -0.187 0.000 0.762 92 P CB 0.371 31.844 31.700 -0.380 0.000 0.799 93 P HA -0.240 nan 4.420 nan 0.000 0.218 93 P C 1.039 178.236 177.300 -0.172 0.000 1.154 93 P CA 1.639 64.696 63.100 -0.072 0.000 0.872 93 P CB -0.594 31.146 31.700 0.066 0.000 0.790 94 Y N -2.171 118.024 120.300 -0.176 0.000 2.632 94 Y HA 0.109 4.667 4.550 0.012 0.000 0.301 94 Y C 1.433 177.274 175.900 -0.100 0.000 1.172 94 Y CA 0.299 58.275 58.100 -0.208 0.000 1.328 94 Y CB -1.469 36.819 38.460 -0.288 0.000 1.016 94 Y HN -0.090 nan 8.280 nan 0.000 0.529 95 L N 0.585 121.538 121.223 -0.450 0.000 2.611 95 L HA 0.356 4.703 4.340 0.012 0.000 0.229 95 L C 1.737 178.518 176.870 -0.149 0.000 1.137 95 L CA 0.594 55.270 54.840 -0.273 0.000 0.901 95 L CB -0.144 41.700 42.059 -0.358 0.000 1.098 95 L HN 0.627 nan 8.230 nan 0.000 0.456 96 G N -0.066 108.661 108.800 -0.122 0.000 2.241 96 G HA2 -0.240 3.727 3.960 0.012 0.000 0.244 96 G HA3 -0.240 3.727 3.960 0.012 0.000 0.244 96 G C 0.213 175.066 174.900 -0.078 0.000 0.998 96 G CA -0.128 44.922 45.100 -0.082 0.000 0.621 96 G HN 0.435 nan 8.290 nan 0.000 0.519 97 E N 0.442 120.585 120.200 -0.095 0.000 2.232 97 E HA 0.676 5.033 4.350 0.012 0.000 0.264 97 E C 0.335 176.901 176.600 -0.057 0.000 0.973 97 E CA -0.012 56.342 56.400 -0.077 0.000 0.849 97 E CB 1.696 31.338 29.700 -0.098 0.000 1.198 97 E HN 0.448 nan 8.360 nan 0.000 0.407 98 T N -3.330 111.204 114.554 -0.033 0.000 2.787 98 T HA 0.214 4.571 4.350 0.012 0.000 0.297 98 T C 0.824 175.527 174.700 0.006 0.000 1.221 98 T CA -0.776 61.318 62.100 -0.011 0.000 1.006 98 T CB 0.739 69.608 68.868 0.001 0.000 1.328 98 T HN 0.107 nan 8.240 nan 0.000 0.509 99 V N 0.836 120.765 119.914 0.024 0.000 2.332 99 V HA -0.139 3.988 4.120 0.012 0.000 0.248 99 V C 2.788 178.915 176.094 0.054 0.000 1.055 99 V CA 2.528 64.855 62.300 0.046 0.000 1.038 99 V CB -0.901 30.959 31.823 0.062 0.000 0.651 99 V HN 1.041 nan 8.190 nan 0.000 0.450 100 E N 0.612 120.840 120.200 0.047 0.000 2.058 100 E HA -0.254 4.103 4.350 0.012 0.000 0.194 100 E C 2.400 179.028 176.600 0.048 0.000 0.997 100 E CA 1.872 58.302 56.400 0.051 0.000 0.801 100 E CB -0.174 29.551 29.700 0.041 0.000 0.746 100 E HN 0.731 nan 8.360 nan 0.000 0.450 101 S N -0.188 115.531 115.700 0.031 0.000 2.368 101 S HA -0.129 4.349 4.470 0.012 0.000 0.225 101 S C 2.123 176.751 174.600 0.047 0.000 1.030 101 S CA 1.370 59.589 58.200 0.032 0.000 0.999 101 S CB -0.542 62.660 63.200 0.003 0.000 0.844 101 S HN 0.173 nan 8.310 nan 0.000 0.459 102 V N 2.042 121.968 119.914 0.021 0.000 2.307 102 V HA -0.101 4.026 4.120 0.012 0.000 0.245 102 V C 2.796 178.897 176.094 0.012 0.000 1.045 102 V CA 1.811 64.117 62.300 0.010 0.000 1.024 102 V CB -0.724 31.086 31.823 -0.021 0.000 0.651 102 V HN 0.451 nan 8.190 nan 0.000 0.449 103 M N 0.172 119.795 119.600 0.038 0.000 2.117 103 M HA -0.129 4.358 4.480 0.012 0.000 0.262 103 M C 2.091 178.417 176.300 0.044 0.000 1.065 103 M CA 1.557 56.897 55.300 0.067 0.000 1.114 103 M CB -1.552 31.151 32.600 0.172 0.000 1.361 103 M HN 0.394 nan 8.290 nan 0.000 0.408 104 N N 0.011 118.748 118.700 0.063 0.000 2.166 104 N HA -0.136 4.612 4.740 0.012 0.000 0.186 104 N C 1.621 177.138 175.510 0.012 0.000 1.019 104 N CA 1.037 54.117 53.050 0.050 0.000 0.856 104 N CB -0.491 38.029 38.487 0.056 0.000 0.993 104 N HN 0.308 nan 8.380 nan 0.000 0.426 105 F N 1.731 121.626 119.950 -0.093 0.000 2.113 105 F HA 0.002 4.536 4.527 0.012 0.000 0.297 105 F C 2.096 177.789 175.800 -0.177 0.000 1.103 105 F CA 0.934 58.863 58.000 -0.118 0.000 1.248 105 F CB -0.330 38.595 39.000 -0.125 0.000 0.999 105 F HN -0.096 nan 8.300 nan 0.000 0.475 106 L N 0.344 121.453 121.223 -0.190 0.000 2.127 106 L HA -0.247 4.100 4.340 0.012 0.000 0.211 106 L C 2.255 178.865 176.870 -0.433 0.000 1.089 106 L CA 1.473 56.001 54.840 -0.520 0.000 0.757 106 L CB -0.710 40.623 42.059 -1.210 0.000 0.899 106 L HN 0.113 nan 8.230 nan 0.000 0.434 107 K N 0.120 120.401 120.400 -0.199 0.000 2.362 107 K HA -0.134 4.193 4.320 0.012 0.000 0.200 107 K C 1.832 178.411 176.600 -0.035 0.000 1.046 107 K CA 0.879 57.204 56.287 0.064 0.000 0.952 107 K CB 0.039 32.613 32.500 0.123 0.000 0.753 107 K HN 0.342 nan 8.250 nan 0.000 0.466 108 K N 0.495 120.771 120.400 -0.207 0.000 2.361 108 K HA 0.054 4.381 4.320 0.012 0.000 0.196 108 K C 0.192 176.679 176.600 -0.189 0.000 1.039 108 K CA 0.173 56.325 56.287 -0.224 0.000 1.001 108 K CB 0.507 32.778 32.500 -0.381 0.000 0.795 108 K HN -0.119 nan 8.250 nan 0.000 0.495 109 V N 3.210 122.993 119.914 -0.218 0.000 2.470 109 V HA 0.017 4.144 4.120 0.012 0.000 0.276 109 V C -0.194 175.994 176.094 0.158 0.000 1.040 109 V CA -0.564 61.715 62.300 -0.036 0.000 1.008 109 V CB 0.549 32.329 31.823 -0.071 0.000 0.990 109 V HN 0.210 nan 8.190 nan 0.000 0.477 110 N N 5.223 124.112 118.700 0.315 0.000 2.558 110 N HA 0.364 5.111 4.740 0.012 0.000 0.242 110 N C 0.203 175.853 175.510 0.235 0.000 0.979 110 N CA -0.395 52.776 53.050 0.201 0.000 0.931 110 N CB 1.015 39.560 38.487 0.096 0.000 1.122 110 N HN 0.594 nan 8.380 nan 0.000 0.508 111 L N 1.766 123.137 121.223 0.247 0.000 2.554 111 L HA 0.218 4.565 4.340 0.012 0.000 0.225 111 L C 1.420 178.429 176.870 0.231 0.000 1.104 111 L CA 0.272 55.308 54.840 0.327 0.000 0.866 111 L CB 0.074 42.269 42.059 0.225 0.000 1.047 111 L HN 0.536 nan 8.230 nan 0.000 0.468 112 E N 0.888 121.161 120.200 0.121 0.000 2.265 112 E HA -0.251 4.106 4.350 0.012 0.000 0.196 112 E C 1.886 178.488 176.600 0.003 0.000 0.996 112 E CA 1.005 57.449 56.400 0.073 0.000 0.832 112 E CB 0.029 29.759 29.700 0.049 0.000 0.756 112 E HN 0.620 nan 8.360 nan 0.000 0.491 113 Q N 0.010 119.742 119.800 -0.112 0.000 2.435 113 Q HA -0.038 4.309 4.340 0.012 0.000 0.207 113 Q C -0.128 175.631 176.000 -0.402 0.000 0.956 113 Q CA 0.445 56.066 55.803 -0.303 0.000 0.917 113 Q CB 0.005 28.446 28.738 -0.495 0.000 0.997 113 Q HN 0.076 nan 8.270 nan 0.000 0.497 114 F N 1.976 121.889 119.950 -0.061 0.000 2.404 114 F HA 0.225 4.758 4.527 0.011 0.000 0.354 114 F C 1.023 176.820 175.800 -0.005 0.000 1.122 114 F CA -0.776 57.195 58.000 -0.049 0.000 1.080 114 F CB 1.846 40.809 39.000 -0.063 0.000 1.131 114 F HN 0.073 nan 8.300 nan 0.000 0.471 115 S N -0.411 115.390 115.700 0.169 0.000 2.548 115 S HA 0.050 4.527 4.470 0.012 0.000 0.215 115 S C 0.041 174.728 174.600 0.146 0.000 0.976 115 S CA -0.033 58.260 58.200 0.155 0.000 0.908 115 S CB -0.082 63.184 63.200 0.111 0.000 0.781 115 S HN 0.552 nan 8.310 nan 0.000 0.519 116 D N 1.912 122.373 120.400 0.102 0.000 2.421 116 D HA 0.354 5.001 4.640 0.012 0.000 0.254 116 D C -2.014 174.250 176.300 -0.061 0.000 1.238 116 D CA -2.211 51.809 54.000 0.034 0.000 0.919 116 D CB 2.086 42.942 40.800 0.093 0.000 1.152 116 D HN -0.044 nan 8.370 nan 0.000 0.552 117 P HA -0.090 nan 4.420 nan 0.000 0.225 117 P C 1.299 178.419 177.300 -0.299 0.000 1.148 117 P CA 0.479 63.369 63.100 -0.350 0.000 0.779 117 P CB 0.059 31.403 31.700 -0.593 0.000 0.780 118 F N 0.322 120.164 119.950 -0.179 0.000 2.502 118 F HA 0.008 4.543 4.527 0.012 0.000 0.298 118 F C 1.739 177.490 175.800 -0.082 0.000 1.111 118 F CA 0.770 58.707 58.000 -0.106 0.000 1.445 118 F CB -0.612 38.344 39.000 -0.073 0.000 1.081 118 F HN -0.083 nan 8.300 nan 0.000 0.558 119 Q N 1.252 121.081 119.800 0.049 0.000 3.254 119 Q HA 0.089 4.436 4.340 0.012 0.000 0.315 119 Q C 1.415 177.360 176.000 -0.091 0.000 1.405 119 Q CA -0.133 55.674 55.803 0.008 0.000 0.966 119 Q CB -0.120 28.631 28.738 0.023 0.000 1.706 119 Q HN 0.542 nan 8.270 nan 0.000 0.525 120 L N -0.027 121.146 121.223 -0.083 0.000 2.131 120 L HA -0.230 4.117 4.340 0.012 0.000 0.210 120 L C 2.291 179.115 176.870 -0.076 0.000 1.092 120 L CA 1.045 55.804 54.840 -0.136 0.000 0.759 120 L CB -0.199 41.759 42.059 -0.168 0.000 0.903 120 L HN 0.438 nan 8.230 nan 0.000 0.435 121 E N 0.849 121.041 120.200 -0.013 0.000 2.038 121 E HA -0.238 4.119 4.350 0.012 0.000 0.195 121 E C 1.686 178.287 176.600 0.001 0.000 1.000 121 E CA 1.858 58.266 56.400 0.015 0.000 0.803 121 E CB -0.042 29.684 29.700 0.043 0.000 0.750 121 E HN 0.339 nan 8.360 nan 0.000 0.448 122 D N -0.325 120.070 120.400 -0.008 0.000 2.097 122 D HA -0.099 4.548 4.640 0.012 0.000 0.197 122 D C 2.079 178.336 176.300 -0.072 0.000 0.984 122 D CA 1.200 55.209 54.000 0.016 0.000 0.826 122 D CB -0.225 40.615 40.800 0.066 0.000 0.973 122 D HN 0.289 nan 8.370 nan 0.000 0.460 123 I N 0.349 120.726 120.570 -0.322 0.000 2.179 123 I HA -0.225 3.952 4.170 0.012 0.000 0.242 123 I C 2.220 178.255 176.117 -0.137 0.000 1.088 123 I CA 0.852 61.816 61.300 -0.560 0.000 1.357 123 I CB -0.185 37.413 38.000 -0.671 0.000 1.051 123 I HN -0.014 nan 8.210 nan 0.000 0.409 124 L N -0.332 120.837 121.223 -0.090 0.000 2.291 124 L HA -0.122 4.225 4.340 0.012 0.000 0.214 124 L C 2.651 179.532 176.870 0.018 0.000 1.120 124 L CA 0.753 55.579 54.840 -0.023 0.000 0.799 124 L CB -0.457 41.589 42.059 -0.022 0.000 0.925 124 L HN 0.250 nan 8.230 nan 0.000 0.446 125 S N -0.334 115.392 115.700 0.043 0.000 2.371 125 S HA -0.234 4.243 4.470 0.012 0.000 0.224 125 S C 2.097 176.762 174.600 0.109 0.000 1.029 125 S CA 0.969 59.209 58.200 0.067 0.000 0.978 125 S CB -0.276 62.972 63.200 0.080 0.000 0.833 125 S HN 0.523 nan 8.310 nan 0.000 0.466 126 Y N 2.245 122.578 120.300 0.055 0.000 2.145 126 Y HA -0.067 4.489 4.550 0.011 0.000 0.286 126 Y C 2.101 178.060 175.900 0.098 0.000 1.145 126 Y CA 1.724 59.891 58.100 0.111 0.000 1.148 126 Y CB -0.843 37.760 38.460 0.239 0.000 0.981 126 Y HN 0.113 nan 8.280 nan 0.000 0.507 127 V N 0.861 120.662 119.914 -0.189 0.000 2.332 127 V HA -0.291 3.836 4.120 0.012 0.000 0.248 127 V C 2.152 178.226 176.094 -0.033 0.000 1.055 127 V CA 2.350 64.525 62.300 -0.208 0.000 1.038 127 V CB -0.811 31.019 31.823 0.011 0.000 0.651 127 V HN 0.420 nan 8.190 nan 0.000 0.450 128 D N 0.299 120.691 120.400 -0.015 0.000 2.178 128 D HA -0.136 4.511 4.640 0.012 0.000 0.202 128 D C 2.302 178.606 176.300 0.006 0.000 0.974 128 D CA 1.482 55.484 54.000 0.002 0.000 0.841 128 D CB -0.111 40.684 40.800 -0.009 0.000 0.953 128 D HN 0.551 nan 8.370 nan 0.000 0.478 129 S N -0.690 114.996 115.700 -0.023 0.000 2.507 129 S HA -0.058 4.419 4.470 0.012 0.000 0.235 129 S C 2.092 176.677 174.600 -0.026 0.000 0.988 129 S CA 0.245 58.439 58.200 -0.011 0.000 0.944 129 S CB -0.567 62.644 63.200 0.018 0.000 0.762 129 S HN 0.343 nan 8.310 nan 0.000 0.526 130 L N 1.715 122.900 121.223 -0.063 0.000 2.376 130 L HA 0.128 4.475 4.340 0.012 0.000 0.219 130 L C 1.114 178.030 176.870 0.076 0.000 1.133 130 L CA 0.593 55.390 54.840 -0.072 0.000 0.816 130 L CB -0.514 41.370 42.059 -0.291 0.000 0.933 130 L HN 0.623 nan 8.230 nan 0.000 0.449 131 S N -3.924 111.867 115.700 0.152 0.000 2.595 131 S HA 0.360 4.837 4.470 0.012 0.000 0.270 131 S C -2.529 172.100 174.600 0.048 0.000 1.145 131 S CA -1.017 57.259 58.200 0.126 0.000 0.825 131 S CB 1.442 64.782 63.200 0.233 0.000 1.107 131 S HN -0.305 nan 8.310 nan 0.000 0.461 132 P HA 0.133 nan 4.420 nan 0.000 0.216 132 P C 0.428 177.703 177.300 -0.042 0.000 1.153 132 P CA 1.175 64.269 63.100 -0.011 0.000 0.844 132 P CB 0.139 31.834 31.700 -0.008 0.000 0.787 133 K N -2.124 118.238 120.400 -0.065 0.000 4.563 133 K HA 0.149 4.476 4.320 0.012 0.000 0.275 133 K C -0.322 176.149 176.600 -0.215 0.000 1.045 133 K CA -0.458 55.761 56.287 -0.113 0.000 1.901 133 K CB -0.036 32.410 32.500 -0.090 0.000 3.095 133 K HN -0.279 nan 8.250 nan 0.000 0.770 134 D N 1.865 122.126 120.400 -0.232 0.000 2.708 134 D HA -0.144 4.503 4.640 0.012 0.000 0.236 134 D C 0.804 176.840 176.300 -0.439 0.000 1.146 134 D CA 1.178 54.951 54.000 -0.378 0.000 0.662 134 D CB -1.104 39.312 40.800 -0.640 0.000 1.059 134 D HN 0.677 nan 8.370 nan 0.000 0.428 135 T N -3.147 111.243 114.554 -0.274 0.000 2.833 135 T HA -0.017 4.340 4.350 0.012 0.000 0.269 135 T C 1.985 176.557 174.700 -0.214 0.000 1.054 135 T CA 1.289 63.252 62.100 -0.230 0.000 1.135 135 T CB 0.046 68.824 68.868 -0.150 0.000 0.869 135 T HN 0.348 nan 8.240 nan 0.000 0.466 136 A N 1.716 124.417 122.820 -0.198 0.000 1.897 136 A HA 0.482 4.810 4.320 0.012 0.000 0.215 136 A C 2.827 180.305 177.584 -0.178 0.000 1.181 136 A CA 1.496 53.440 52.037 -0.155 0.000 0.620 136 A CB -1.327 17.597 19.000 -0.126 0.000 0.821 136 A HN 0.720 nan 8.150 nan 0.000 0.443 137 A N 0.030 122.695 122.820 -0.259 0.000 1.902 137 A HA -0.160 4.167 4.320 0.012 0.000 0.217 137 A C 2.101 179.531 177.584 -0.256 0.000 1.181 137 A CA 1.834 53.717 52.037 -0.256 0.000 0.623 137 A CB -0.410 18.379 19.000 -0.352 0.000 0.818 137 A HN 0.535 nan 8.150 nan 0.000 0.443 138 K N -0.345 119.809 120.400 -0.410 0.000 2.097 138 K HA 0.000 4.327 4.320 0.012 0.000 0.205 138 K C 2.276 178.807 176.600 -0.114 0.000 1.050 138 K CA 0.992 57.132 56.287 -0.245 0.000 0.938 138 K CB -0.297 32.025 32.500 -0.297 0.000 0.718 138 K HN 0.433 nan 8.250 nan 0.000 0.442 139 A N 1.574 124.319 122.820 -0.124 0.000 1.933 139 A HA -0.128 4.199 4.320 0.012 0.000 0.218 139 A C 2.364 179.916 177.584 -0.054 0.000 1.175 139 A CA 1.810 53.801 52.037 -0.077 0.000 0.628 139 A CB -0.653 18.301 19.000 -0.077 0.000 0.814 139 A HN 0.329 nan 8.150 nan 0.000 0.444 140 A N -0.507 122.278 122.820 -0.059 0.000 1.902 140 A HA -0.016 4.311 4.320 0.012 0.000 0.217 140 A C 2.218 179.793 177.584 -0.015 0.000 1.181 140 A CA 1.853 53.869 52.037 -0.036 0.000 0.623 140 A CB -0.879 18.097 19.000 -0.041 0.000 0.818 140 A HN 0.406 nan 8.150 nan 0.000 0.443 141 V N 0.864 120.775 119.914 -0.005 0.000 2.358 141 V HA -0.231 3.896 4.120 0.012 0.000 0.246 141 V C 2.473 178.568 176.094 0.001 0.000 1.047 141 V CA 2.182 64.490 62.300 0.013 0.000 1.035 141 V CB -0.729 31.121 31.823 0.045 0.000 0.658 141 V HN 0.747 nan 8.190 nan 0.000 0.452 142 D N 0.490 120.894 120.400 0.007 0.000 2.104 142 D HA -0.189 4.458 4.640 0.012 0.000 0.194 142 D C 2.056 178.423 176.300 0.112 0.000 0.994 142 D CA 1.769 55.803 54.000 0.057 0.000 0.830 142 D CB -0.068 40.757 40.800 0.041 0.000 0.959 142 D HN 0.456 nan 8.370 nan 0.000 0.452 143 I N 1.163 121.745 120.570 0.020 0.000 2.179 143 I HA -0.242 3.935 4.170 0.012 0.000 0.242 143 I C 2.808 178.922 176.117 -0.004 0.000 1.088 143 I CA 1.158 62.450 61.300 -0.013 0.000 1.357 143 I CB -0.372 37.601 38.000 -0.046 0.000 1.051 143 I HN 0.008 nan 8.210 nan 0.000 0.409 144 A N 0.896 123.709 122.820 -0.012 0.000 1.902 144 A HA -0.152 4.175 4.320 0.012 0.000 0.217 144 A C 2.317 179.866 177.584 -0.058 0.000 1.181 144 A CA 1.408 53.427 52.037 -0.030 0.000 0.623 144 A CB -0.819 18.170 19.000 -0.019 0.000 0.818 144 A HN 0.381 nan 8.150 nan 0.000 0.443 145 L N -1.461 119.716 121.223 -0.077 0.000 2.056 145 L HA -0.176 4.171 4.340 0.012 0.000 0.207 145 L C 2.646 179.380 176.870 -0.228 0.000 1.078 145 L CA 1.244 55.980 54.840 -0.173 0.000 0.749 145 L CB -0.658 41.266 42.059 -0.226 0.000 0.901 145 L HN 0.498 nan 8.230 nan 0.000 0.433 146 H N -1.030 117.926 119.070 -0.189 0.000 2.389 146 H HA -0.178 4.385 4.556 0.011 0.000 0.299 146 H C 1.756 177.125 175.328 0.069 0.000 1.081 146 H CA 1.807 57.722 56.048 -0.222 0.000 1.345 146 H CB 0.070 29.418 29.762 -0.689 0.000 1.393 146 H HN 0.356 nan 8.280 nan 0.000 0.520 147 D N 0.721 121.174 120.400 0.088 0.000 2.117 147 D HA -0.130 4.517 4.640 0.012 0.000 0.197 147 D C 2.291 178.608 176.300 0.028 0.000 0.987 147 D CA 0.450 54.500 54.000 0.082 0.000 0.829 147 D CB -0.139 40.677 40.800 0.027 0.000 0.961 147 D HN 0.139 nan 8.370 nan 0.000 0.460 148 L N 0.027 121.222 121.223 -0.048 0.000 1.994 148 L HA -0.113 4.234 4.340 0.012 0.000 0.208 148 L C 2.338 179.113 176.870 -0.158 0.000 1.071 148 L CA 1.494 56.275 54.840 -0.098 0.000 0.745 148 L CB -0.799 41.179 42.059 -0.135 0.000 0.892 148 L HN 0.007 nan 8.230 nan 0.000 0.431 149 V N 0.302 120.072 119.914 -0.239 0.000 2.343 149 V HA -0.226 3.901 4.120 0.012 0.000 0.247 149 V C 2.618 178.554 176.094 -0.264 0.000 1.051 149 V CA 1.812 63.832 62.300 -0.467 0.000 1.036 149 V CB -1.603 29.943 31.823 -0.461 0.000 0.654 149 V HN 0.663 nan 8.190 nan 0.000 0.451 150 G N -0.501 108.262 108.800 -0.063 0.000 2.422 150 G HA2 -0.236 3.731 3.960 0.012 0.000 0.218 150 G HA3 -0.236 3.731 3.960 0.012 0.000 0.218 150 G C 1.673 176.484 174.900 -0.149 0.000 1.146 150 G CA 0.770 45.733 45.100 -0.229 0.000 0.769 150 G HN 0.475 nan 8.290 nan 0.000 0.547 151 K N -0.224 120.135 120.400 -0.068 0.000 2.097 151 K HA 0.142 4.469 4.320 0.012 0.000 0.205 151 K C 2.438 179.031 176.600 -0.011 0.000 1.050 151 K CA 0.516 56.784 56.287 -0.032 0.000 0.938 151 K CB -0.213 32.285 32.500 -0.003 0.000 0.718 151 K HN 0.254 nan 8.250 nan 0.000 0.442 152 L N 0.648 121.866 121.223 -0.008 0.000 2.141 152 L HA -0.138 4.209 4.340 0.012 0.000 0.209 152 L C 2.096 179.050 176.870 0.141 0.000 1.094 152 L CA 0.903 55.800 54.840 0.096 0.000 0.763 152 L CB -0.191 41.948 42.059 0.134 0.000 0.908 152 L HN 0.177 nan 8.230 nan 0.000 0.437 153 L N -0.721 120.552 121.223 0.083 0.000 2.375 153 L HA 0.111 4.458 4.340 0.012 0.000 0.215 153 L C 1.327 178.166 176.870 -0.052 0.000 1.108 153 L CA 0.603 55.468 54.840 0.042 0.000 0.830 153 L CB -0.281 41.759 42.059 -0.033 0.000 0.959 153 L HN 0.471 nan 8.230 nan 0.000 0.457 154 G N 0.475 109.232 108.800 -0.072 0.000 2.182 154 G HA2 -0.109 3.858 3.960 0.012 0.000 0.248 154 G HA3 -0.109 3.858 3.960 0.012 0.000 0.248 154 G C 0.006 174.823 174.900 -0.137 0.000 1.042 154 G CA 0.150 45.202 45.100 -0.080 0.000 0.775 154 G HN 0.584 nan 8.290 nan 0.000 0.501 155 A N -0.418 122.270 122.820 -0.219 0.000 2.574 155 A HA 0.952 5.279 4.320 0.012 0.000 0.297 155 A C -2.833 174.499 177.584 -0.419 0.000 1.062 155 A CA -1.092 50.760 52.037 -0.308 0.000 0.686 155 A CB 2.490 21.277 19.000 -0.354 0.000 1.285 155 A HN 0.234 nan 8.150 nan 0.000 0.403 156 P HA 0.154 nan 4.420 nan 0.000 0.276 156 P C -0.052 176.870 177.300 -0.630 0.000 1.244 156 P CA -0.214 62.637 63.100 -0.415 0.000 0.801 156 P CB 0.645 32.147 31.700 -0.330 0.000 1.006 157 W N 0.828 121.851 121.300 -0.461 0.000 2.392 157 W HA -0.167 4.501 4.660 0.012 0.000 0.279 157 W C 2.565 178.716 176.519 -0.612 0.000 1.225 157 W CA 1.015 57.913 57.345 -0.745 0.000 1.233 157 W CB -1.296 27.516 29.460 -1.080 0.000 1.122 157 W HN 0.480 nan 8.180 nan 0.000 0.561 158 Y N 0.364 120.635 120.300 -0.048 0.000 2.274 158 Y HA -0.128 4.429 4.550 0.012 0.000 0.290 158 Y C 2.082 178.005 175.900 0.039 0.000 1.145 158 Y CA 1.763 59.924 58.100 0.101 0.000 1.203 158 Y CB -1.238 37.277 38.460 0.092 0.000 0.984 158 Y HN -0.037 nan 8.280 nan 0.000 0.533 159 K N 0.865 120.800 120.400 -0.775 0.000 2.076 159 K HA -0.001 4.326 4.320 0.012 0.000 0.204 159 K C 1.939 178.362 176.600 -0.294 0.000 1.051 159 K CA 1.375 57.353 56.287 -0.515 0.000 0.949 159 K CB -0.219 31.855 32.500 -0.711 0.000 0.726 159 K HN 0.445 nan 8.250 nan 0.000 0.443 160 I N -0.050 120.242 120.570 -0.463 0.000 2.286 160 I HA -0.257 3.920 4.170 0.012 0.000 0.248 160 I C 1.573 177.621 176.117 -0.116 0.000 1.115 160 I CA 0.853 61.885 61.300 -0.446 0.000 1.392 160 I CB -0.220 37.178 38.000 -1.003 0.000 1.065 160 I HN 0.348 nan 8.210 nan 0.000 0.418 161 W N 0.899 122.143 121.300 -0.093 0.000 2.937 161 W HA 0.195 4.862 4.660 0.011 0.000 0.245 161 W C 1.677 178.236 176.519 0.067 0.000 1.306 161 W CA 1.055 58.369 57.345 -0.052 0.000 1.470 161 W CB -0.989 28.219 29.460 -0.421 0.000 1.132 161 W HN 0.366 nan 8.180 nan 0.000 0.675 162 G N 0.764 109.706 108.800 0.237 0.000 2.149 162 G HA2 -0.277 3.690 3.960 0.012 0.000 0.235 162 G HA3 -0.277 3.690 3.960 0.012 0.000 0.235 162 G C -0.064 174.979 174.900 0.239 0.000 1.018 162 G CA -0.145 45.079 45.100 0.207 0.000 0.728 162 G HN 0.141 nan 8.290 nan 0.000 0.508 163 L N -0.278 121.118 121.223 0.288 0.000 2.375 163 L HA 0.519 4.866 4.340 0.012 0.000 0.268 163 L C 0.496 177.531 176.870 0.275 0.000 1.058 163 L CA -1.237 53.777 54.840 0.290 0.000 0.803 163 L CB 1.083 43.334 42.059 0.320 0.000 1.212 163 L HN 0.126 nan 8.230 nan 0.000 0.451 164 N N 1.374 120.178 118.700 0.173 0.000 2.439 164 N HA 0.062 4.809 4.740 0.012 0.000 0.249 164 N C 0.688 176.195 175.510 -0.006 0.000 1.003 164 N CA -0.346 52.764 53.050 0.101 0.000 0.942 164 N CB 1.193 39.724 38.487 0.073 0.000 1.115 164 N HN 0.616 nan 8.380 nan 0.000 0.505 165 K N 2.418 122.724 120.400 -0.158 0.000 2.281 165 K HA -0.072 4.255 4.320 0.012 0.000 0.203 165 K C 0.258 176.745 176.600 -0.188 0.000 1.046 165 K CA 1.044 57.098 56.287 -0.388 0.000 0.938 165 K CB 0.216 32.258 32.500 -0.763 0.000 0.737 165 K HN 0.329 nan 8.250 nan 0.000 0.458 166 E N 1.496 121.638 120.200 -0.096 0.000 2.418 166 E HA -0.047 4.310 4.350 0.012 0.000 0.197 166 E C 0.756 177.333 176.600 -0.039 0.000 1.026 166 E CA 0.791 57.156 56.400 -0.058 0.000 0.862 166 E CB 0.152 29.834 29.700 -0.029 0.000 0.799 166 E HN 0.451 nan 8.360 nan 0.000 0.518 167 K N 1.162 121.544 120.400 -0.029 0.000 2.410 167 K HA 0.053 4.380 4.320 0.012 0.000 0.200 167 K C 0.328 176.921 176.600 -0.011 0.000 1.023 167 K CA -0.026 56.256 56.287 -0.007 0.000 1.149 167 K CB 0.282 32.796 32.500 0.024 0.000 0.859 167 K HN 0.082 nan 8.250 nan 0.000 0.514 168 T N 1.303 115.835 114.554 -0.038 0.000 2.932 168 T HA 0.121 4.478 4.350 0.012 0.000 0.312 168 T C -1.921 172.764 174.700 -0.025 0.000 1.071 168 T CA -1.288 60.790 62.100 -0.037 0.000 1.128 168 T CB 0.758 69.587 68.868 -0.065 0.000 0.984 168 T HN -0.015 nan 8.240 nan 0.000 0.549 169 P HA 0.330 nan 4.420 nan 0.000 0.281 169 P C -0.627 176.678 177.300 0.010 0.000 1.281 169 P CA -0.785 62.305 63.100 -0.017 0.000 0.811 169 P CB 0.900 32.584 31.700 -0.027 0.000 1.154 170 S N -0.566 115.150 115.700 0.027 0.000 2.565 170 S HA 0.315 4.792 4.470 0.012 0.000 0.274 170 S C 0.417 175.083 174.600 0.111 0.000 1.309 170 S CA -0.063 58.182 58.200 0.076 0.000 1.043 170 S CB 0.182 63.437 63.200 0.092 0.000 0.939 170 S HN 0.571 nan 8.310 nan 0.000 0.504 171 T N 2.141 116.793 114.554 0.164 0.000 2.902 171 T HA 0.515 4.872 4.350 0.012 0.000 0.283 171 T C 0.273 175.087 174.700 0.190 0.000 1.009 171 T CA -0.773 61.425 62.100 0.163 0.000 1.051 171 T CB 0.448 69.420 68.868 0.174 0.000 0.999 171 T HN 0.693 nan 8.240 nan 0.000 0.474 172 T N 1.989 116.601 114.554 0.097 0.000 2.816 172 T HA 0.609 4.966 4.350 0.012 0.000 0.282 172 T C -0.708 173.931 174.700 -0.102 0.000 0.993 172 T CA -0.627 61.487 62.100 0.023 0.000 0.994 172 T CB 0.607 69.472 68.868 -0.005 0.000 1.025 172 T HN 0.500 nan 8.240 nan 0.000 0.529 173 F N 0.076 119.752 119.950 -0.456 0.000 2.581 173 F HA 0.476 5.010 4.527 0.012 0.000 0.311 173 F C -0.360 175.254 175.800 -0.309 0.000 1.113 173 F CA -0.669 56.955 58.000 -0.627 0.000 0.935 173 F CB 2.032 40.131 39.000 -1.502 0.000 1.232 173 F HN 0.706 nan 8.300 nan 0.000 0.445 174 T N 6.229 120.371 114.554 -0.687 0.000 2.889 174 T HA 0.469 4.826 4.350 0.012 0.000 0.291 174 T C -0.274 174.252 174.700 -0.289 0.000 0.995 174 T CA -0.334 61.536 62.100 -0.383 0.000 1.092 174 T CB 0.745 69.433 68.868 -0.300 0.000 0.954 174 T HN 0.233 nan 8.240 nan 0.000 0.506 175 I N 3.415 123.912 120.570 -0.122 0.000 2.306 175 I HA 0.296 4.473 4.170 0.012 0.000 0.288 175 I C 1.200 177.276 176.117 -0.069 0.000 1.036 175 I CA -0.572 60.698 61.300 -0.049 0.000 1.221 175 I CB 0.319 38.321 38.000 0.003 0.000 1.385 175 I HN 0.707 nan 8.210 nan 0.000 0.472 176 G N 6.988 115.742 108.800 -0.077 0.000 2.544 176 G HA2 0.391 4.358 3.960 0.012 0.000 0.242 176 G HA3 0.391 4.358 3.960 0.012 0.000 0.242 176 G C 0.205 175.069 174.900 -0.060 0.000 1.247 176 G CA -0.573 44.476 45.100 -0.084 0.000 0.840 176 G HN 0.560 nan 8.290 nan 0.000 0.578 177 I N 1.679 122.207 120.570 -0.071 0.000 2.598 177 I HA 0.183 4.360 4.170 0.012 0.000 0.284 177 I C 0.343 176.434 176.117 -0.043 0.000 1.140 177 I CA 0.497 61.768 61.300 -0.049 0.000 1.420 177 I CB 0.479 38.444 38.000 -0.058 0.000 1.387 177 I HN 0.422 nan 8.210 nan 0.000 0.553 178 D N 2.722 123.107 120.400 -0.025 0.000 2.879 178 D HA 0.101 4.748 4.640 0.012 0.000 0.346 178 D C -0.895 175.400 176.300 -0.009 0.000 1.390 178 D CA -0.303 53.684 54.000 -0.021 0.000 0.838 178 D CB 1.560 42.345 40.800 -0.025 0.000 1.416 178 D HN 0.511 nan 8.370 nan 0.000 0.493 179 T N -0.608 113.941 114.554 -0.007 0.000 2.932 179 T HA 0.250 4.607 4.350 0.012 0.000 0.312 179 T C -1.804 172.899 174.700 0.005 0.000 1.071 179 T CA -0.665 61.435 62.100 -0.001 0.000 1.128 179 T CB 1.061 69.928 68.868 -0.001 0.000 0.984 179 T HN 0.089 nan 8.240 nan 0.000 0.549 180 P HA -0.142 nan 4.420 nan 0.000 0.217 180 P C 1.224 178.533 177.300 0.016 0.000 1.151 180 P CA 1.181 64.291 63.100 0.017 0.000 0.849 180 P CB 0.050 31.761 31.700 0.020 0.000 0.787 181 D N -1.017 119.390 120.400 0.012 0.000 2.097 181 D HA -0.093 4.554 4.640 0.012 0.000 0.197 181 D C 1.988 178.294 176.300 0.010 0.000 0.984 181 D CA 1.164 55.171 54.000 0.011 0.000 0.826 181 D CB -0.525 40.280 40.800 0.009 0.000 0.973 181 D HN 0.036 nan 8.370 nan 0.000 0.460 182 V N 1.175 121.092 119.914 0.005 0.000 2.358 182 V HA -0.177 3.950 4.120 0.012 0.000 0.246 182 V C 2.732 178.829 176.094 0.005 0.000 1.047 182 V CA 0.871 63.171 62.300 -0.000 0.000 1.035 182 V CB -0.400 31.417 31.823 -0.010 0.000 0.658 182 V HN 0.026 nan 8.190 nan 0.000 0.452 183 V N -0.040 119.878 119.914 0.008 0.000 2.295 183 V HA -0.275 3.852 4.120 0.012 0.000 0.246 183 V C 2.611 178.720 176.094 0.026 0.000 1.049 183 V CA 2.139 64.448 62.300 0.015 0.000 1.024 183 V CB -0.782 31.052 31.823 0.018 0.000 0.648 183 V HN 0.455 nan 8.190 nan 0.000 0.447 184 R N -0.219 120.296 120.500 0.025 0.000 2.096 184 R HA -0.119 4.228 4.340 0.012 0.000 0.235 184 R C 2.421 178.739 176.300 0.031 0.000 1.127 184 R CA 1.452 57.569 56.100 0.030 0.000 0.968 184 R CB -0.535 29.781 30.300 0.026 0.000 0.861 184 R HN 0.558 nan 8.270 nan 0.000 0.440 185 A N 1.432 124.267 122.820 0.025 0.000 1.855 185 A HA -0.143 4.184 4.320 0.012 0.000 0.215 185 A C 1.896 179.502 177.584 0.036 0.000 1.191 185 A CA 1.189 53.242 52.037 0.026 0.000 0.613 185 A CB -0.183 18.828 19.000 0.017 0.000 0.829 185 A HN 0.042 nan 8.150 nan 0.000 0.442 186 K N -0.297 120.125 120.400 0.036 0.000 2.097 186 K HA -0.092 4.235 4.320 0.012 0.000 0.206 186 K C 2.068 178.720 176.600 0.087 0.000 1.049 186 K CA 1.776 58.097 56.287 0.057 0.000 0.933 186 K CB -1.071 31.454 32.500 0.041 0.000 0.717 186 K HN 0.523 nan 8.250 nan 0.000 0.442 187 T N 1.618 116.215 114.554 0.072 0.000 2.708 187 T HA -0.099 4.258 4.350 0.012 0.000 0.266 187 T C 1.851 176.602 174.700 0.084 0.000 1.037 187 T CA 1.347 63.498 62.100 0.084 0.000 1.146 187 T CB -0.019 68.887 68.868 0.063 0.000 0.865 187 T HN 0.284 nan 8.240 nan 0.000 0.435 188 K N 0.930 121.368 120.400 0.063 0.000 2.147 188 K HA -0.072 4.255 4.320 0.012 0.000 0.205 188 K C 2.360 178.993 176.600 0.055 0.000 1.049 188 K CA 1.121 57.440 56.287 0.053 0.000 0.936 188 K CB -0.082 32.441 32.500 0.038 0.000 0.722 188 K HN 0.470 nan 8.250 nan 0.000 0.446 189 E N -0.027 120.211 120.200 0.063 0.000 2.150 189 E HA -0.171 4.186 4.350 0.012 0.000 0.193 189 E C 2.175 178.815 176.600 0.068 0.000 0.985 189 E CA 1.416 57.852 56.400 0.059 0.000 0.814 189 E CB -0.025 29.713 29.700 0.064 0.000 0.752 189 E HN 0.540 nan 8.360 nan 0.000 0.466 190 C N -1.579 117.789 119.300 0.113 0.000 3.097 190 C HA 0.540 5.007 4.460 0.012 0.000 0.335 190 C C 2.673 177.786 174.990 0.206 0.000 1.283 190 C CA 0.031 59.138 59.018 0.148 0.000 1.778 190 C CB -0.129 27.735 27.740 0.206 0.000 2.365 190 C HN 0.283 nan 8.230 nan 0.000 0.627 191 A N 2.015 124.933 122.820 0.164 0.000 1.997 191 A HA 0.063 4.390 4.320 0.012 0.000 0.221 191 A C 2.381 180.025 177.584 0.099 0.000 1.172 191 A CA 2.320 54.447 52.037 0.150 0.000 0.645 191 A CB -1.506 17.554 19.000 0.100 0.000 0.813 191 A HN 0.880 nan 8.150 nan 0.000 0.454 192 G N -1.248 107.578 108.800 0.043 0.000 2.534 192 G HA2 0.081 4.048 3.960 0.012 0.000 0.217 192 G HA3 0.081 4.048 3.960 0.012 0.000 0.217 192 G C 1.297 176.147 174.900 -0.084 0.000 1.128 192 G CA 0.774 45.867 45.100 -0.012 0.000 0.784 192 G HN 0.463 nan 8.290 nan 0.000 0.542 193 L N -1.171 119.956 121.223 -0.160 0.000 2.590 193 L HA 0.419 4.766 4.340 0.012 0.000 0.227 193 L C -0.070 176.384 176.870 -0.693 0.000 1.099 193 L CA -0.186 54.380 54.840 -0.457 0.000 0.872 193 L CB 0.276 41.921 42.059 -0.689 0.000 1.088 193 L HN 0.028 nan 8.230 nan 0.000 0.479 194 F N -1.120 118.808 119.950 -0.036 0.000 2.556 194 F HA 0.292 4.826 4.527 0.012 0.000 0.327 194 F C 1.018 176.831 175.800 0.022 0.000 1.059 194 F CA -0.683 57.319 58.000 0.002 0.000 0.953 194 F CB 1.107 40.131 39.000 0.039 0.000 1.227 194 F HN -0.212 nan 8.300 nan 0.000 0.478 195 N N 0.616 119.451 118.700 0.225 0.000 2.282 195 N HA 0.290 5.037 4.740 0.012 0.000 0.185 195 N C -0.675 174.924 175.510 0.148 0.000 1.099 195 N CA 0.217 53.350 53.050 0.138 0.000 0.878 195 N CB 1.396 39.940 38.487 0.095 0.000 0.993 195 N HN 0.407 nan 8.380 nan 0.000 0.481 196 I N 0.666 121.349 120.570 0.190 0.000 2.775 196 I HA 0.306 4.484 4.170 0.012 0.000 0.295 196 I C -1.916 174.278 176.117 0.128 0.000 1.287 196 I CA -0.734 60.655 61.300 0.148 0.000 1.029 196 I CB 1.785 39.879 38.000 0.157 0.000 1.282 196 I HN -0.195 nan 8.210 nan 0.000 0.426 197 L N 5.988 127.262 121.223 0.085 0.000 2.334 197 L HA 0.571 4.918 4.340 0.012 0.000 0.273 197 L C -0.627 176.245 176.870 0.003 0.000 1.013 197 L CA -0.797 54.069 54.840 0.043 0.000 0.816 197 L CB 1.911 44.005 42.059 0.059 0.000 1.278 197 L HN 0.500 nan 8.230 nan 0.000 0.431 198 K N 1.538 121.913 120.400 -0.042 0.000 2.164 198 K HA 0.720 5.047 4.320 0.012 0.000 0.258 198 K C -1.601 174.962 176.600 -0.062 0.000 0.951 198 K CA -0.525 55.724 56.287 -0.062 0.000 0.844 198 K CB 1.923 34.368 32.500 -0.092 0.000 1.099 198 K HN 0.381 nan 8.250 nan 0.000 0.435 199 V N 4.102 123.987 119.914 -0.048 0.000 2.577 199 V HA 0.283 4.410 4.120 0.012 0.000 0.303 199 V C -0.988 175.074 176.094 -0.052 0.000 1.042 199 V CA -0.999 61.279 62.300 -0.037 0.000 0.872 199 V CB 1.756 33.584 31.823 0.008 0.000 0.998 199 V HN 0.755 nan 8.190 nan 0.000 0.423 200 K N 5.506 125.862 120.400 -0.074 0.000 2.250 200 K HA 0.574 4.901 4.320 0.012 0.000 0.280 200 K C -0.486 176.066 176.600 -0.079 0.000 1.098 200 K CA -0.144 56.083 56.287 -0.099 0.000 0.916 200 K CB 0.733 33.153 32.500 -0.133 0.000 1.209 200 K HN 0.499 nan 8.250 nan 0.000 0.461 201 L N 0.048 121.223 121.223 -0.080 0.000 2.891 201 L HA 0.456 4.803 4.340 0.012 0.000 0.216 201 L C 1.312 178.111 176.870 -0.119 0.000 1.209 201 L CA -0.389 54.433 54.840 -0.030 0.000 0.957 201 L CB 0.442 42.554 42.059 0.089 0.000 1.876 201 L HN 0.871 nan 8.230 nan 0.000 0.532 202 G N -0.293 108.483 108.800 -0.040 0.000 2.131 202 G HA2 -0.179 3.788 3.960 0.012 0.000 0.223 202 G HA3 -0.179 3.788 3.960 0.012 0.000 0.223 202 G C 0.020 174.934 174.900 0.024 0.000 0.990 202 G CA -0.128 44.908 45.100 -0.105 0.000 0.671 202 G HN 0.422 nan 8.290 nan 0.000 0.521 203 R N -0.172 120.369 120.500 0.069 0.000 2.748 203 R HA 0.652 4.999 4.340 0.012 0.000 0.220 203 R C 0.963 177.308 176.300 0.076 0.000 1.404 203 R CA -0.393 55.733 56.100 0.044 0.000 1.039 203 R CB 0.110 30.418 30.300 0.014 0.000 1.904 203 R HN 0.024 nan 8.270 nan 0.000 0.529 204 D N 0.226 120.650 120.400 0.040 0.000 2.369 204 D HA 0.044 4.691 4.640 0.012 0.000 0.211 204 D C -0.182 176.134 176.300 0.026 0.000 1.077 204 D CA 0.331 54.350 54.000 0.030 0.000 0.842 204 D CB 0.297 41.100 40.800 0.006 0.000 0.947 204 D HN 0.428 nan 8.370 nan 0.000 0.509 205 N N 0.206 118.927 118.700 0.036 0.000 2.466 205 N HA -0.015 4.732 4.740 0.012 0.000 0.272 205 N C 0.288 175.827 175.510 0.048 0.000 1.455 205 N CA -0.194 52.873 53.050 0.028 0.000 0.875 205 N CB 0.546 39.044 38.487 0.019 0.000 1.372 205 N HN -0.286 nan 8.380 nan 0.000 0.492 206 D N 1.978 122.424 120.400 0.076 0.000 2.106 206 D HA -0.162 4.485 4.640 0.012 0.000 0.191 206 D C 1.533 177.891 176.300 0.096 0.000 0.997 206 D CA 1.549 55.618 54.000 0.115 0.000 0.834 206 D CB 0.270 41.190 40.800 0.199 0.000 0.956 206 D HN 0.401 nan 8.370 nan 0.000 0.448 207 K N 0.366 120.744 120.400 -0.037 0.000 2.057 207 K HA -0.152 4.175 4.320 0.012 0.000 0.207 207 K C 2.134 178.808 176.600 0.123 0.000 1.049 207 K CA 0.964 57.184 56.287 -0.112 0.000 0.931 207 K CB -0.108 32.087 32.500 -0.508 0.000 0.714 207 K HN 0.225 nan 8.250 nan 0.000 0.440 208 E N 0.761 120.998 120.200 0.062 0.000 2.077 208 E HA -0.246 4.111 4.350 0.012 0.000 0.193 208 E C 2.059 178.720 176.600 0.102 0.000 0.989 208 E CA 1.111 57.560 56.400 0.081 0.000 0.800 208 E CB 0.020 29.746 29.700 0.044 0.000 0.746 208 E HN 0.086 nan 8.360 nan 0.000 0.452 209 M N 0.883 120.540 119.600 0.096 0.000 2.065 209 M HA -0.166 4.321 4.480 0.012 0.000 0.259 209 M C 1.899 178.270 176.300 0.118 0.000 1.069 209 M CA 1.419 56.772 55.300 0.089 0.000 1.110 209 M CB -0.320 32.326 32.600 0.077 0.000 1.328 209 M HN 0.184 nan 8.290 nan 0.000 0.405 210 I N 0.090 120.770 120.570 0.183 0.000 2.226 210 I HA -0.257 3.920 4.170 0.012 0.000 0.245 210 I C 2.203 178.412 176.117 0.153 0.000 1.100 210 I CA 1.572 62.986 61.300 0.191 0.000 1.374 210 I CB -1.561 36.630 38.000 0.318 0.000 1.057 210 I HN 0.450 nan 8.210 nan 0.000 0.413 211 E N 0.225 120.548 120.200 0.206 0.000 2.077 211 E HA -0.166 4.191 4.350 0.012 0.000 0.193 211 E C 2.108 178.762 176.600 0.090 0.000 0.989 211 E CA 1.760 58.249 56.400 0.148 0.000 0.800 211 E CB -0.092 29.718 29.700 0.184 0.000 0.746 211 E HN 0.447 nan 8.360 nan 0.000 0.452 212 T N 1.433 116.039 114.554 0.086 0.000 2.708 212 T HA -0.134 4.223 4.350 0.012 0.000 0.266 212 T C 1.997 176.728 174.700 0.052 0.000 1.037 212 T CA 0.975 63.111 62.100 0.060 0.000 1.146 212 T CB -0.183 68.717 68.868 0.053 0.000 0.865 212 T HN 0.106 nan 8.240 nan 0.000 0.435 213 I N 0.640 121.243 120.570 0.056 0.000 2.179 213 I HA -0.133 4.044 4.170 0.012 0.000 0.242 213 I C 2.736 178.877 176.117 0.041 0.000 1.088 213 I CA 1.065 62.394 61.300 0.048 0.000 1.357 213 I CB -0.276 37.754 38.000 0.050 0.000 1.051 213 I HN 0.038 nan 8.210 nan 0.000 0.409 214 R N 1.431 121.953 120.500 0.037 0.000 2.241 214 R HA -0.124 4.223 4.340 0.012 0.000 0.224 214 R C 2.219 178.531 176.300 0.019 0.000 1.101 214 R CA 1.583 57.694 56.100 0.018 0.000 0.995 214 R CB -0.661 29.636 30.300 -0.005 0.000 0.870 214 R HN 0.490 nan 8.270 nan 0.000 0.463 215 S N -1.461 114.257 115.700 0.029 0.000 2.561 215 S HA -0.030 4.448 4.470 0.012 0.000 0.225 215 S C 1.387 176.002 174.600 0.025 0.000 0.977 215 S CA 0.582 58.798 58.200 0.026 0.000 0.926 215 S CB 0.089 63.308 63.200 0.031 0.000 0.769 215 S HN 0.187 nan 8.310 nan 0.000 0.533 216 V N -3.391 116.540 119.914 0.028 0.000 3.451 216 V HA 0.493 4.620 4.120 0.012 0.000 0.288 216 V C 0.282 176.394 176.094 0.031 0.000 1.502 216 V CA 0.242 62.559 62.300 0.029 0.000 1.026 216 V CB 0.012 31.855 31.823 0.033 0.000 0.840 216 V HN 0.381 nan 8.190 nan 0.000 0.437 217 T N 1.383 115.956 114.554 0.031 0.000 2.889 217 T HA 0.407 4.764 4.350 0.012 0.000 0.315 217 T C -0.909 173.807 174.700 0.026 0.000 1.291 217 T CA 0.345 62.465 62.100 0.034 0.000 1.028 217 T CB 2.071 70.968 68.868 0.048 0.000 1.235 217 T HN 0.510 nan 8.240 nan 0.000 0.491 218 D N 3.326 123.741 120.400 0.026 0.000 2.402 218 D HA 0.129 4.776 4.640 0.012 0.000 0.216 218 D C 0.549 176.865 176.300 0.027 0.000 1.128 218 D CA -0.264 53.747 54.000 0.018 0.000 0.833 218 D CB 0.038 40.846 40.800 0.014 0.000 0.971 218 D HN 0.403 nan 8.370 nan 0.000 0.503 219 L N 1.996 123.243 121.223 0.041 0.000 2.461 219 L HA 0.185 4.532 4.340 0.012 0.000 0.272 219 L C -1.722 175.179 176.870 0.051 0.000 1.197 219 L CA -1.311 53.562 54.840 0.055 0.000 0.836 219 L CB 0.220 42.326 42.059 0.077 0.000 1.105 219 L HN -0.127 nan 8.230 nan 0.000 0.477 220 P HA 0.176 nan 4.420 nan 0.000 0.272 220 P C -0.835 176.502 177.300 0.062 0.000 1.223 220 P CA 0.086 63.223 63.100 0.062 0.000 0.784 220 P CB 1.037 32.790 31.700 0.087 0.000 0.923 221 I N 0.754 121.351 120.570 0.044 0.000 2.608 221 I HA 0.518 4.695 4.170 0.012 0.000 0.295 221 I C -0.048 176.071 176.117 0.003 0.000 1.049 221 I CA -1.095 60.223 61.300 0.029 0.000 1.063 221 I CB 2.190 40.205 38.000 0.025 0.000 1.248 221 I HN 0.310 nan 8.210 nan 0.000 0.424 222 A N 5.824 128.626 122.820 -0.029 0.000 2.318 222 A HA 0.778 5.105 4.320 0.012 0.000 0.324 222 A C -0.589 176.948 177.584 -0.078 0.000 1.170 222 A CA -0.555 51.415 52.037 -0.111 0.000 0.810 222 A CB 1.223 20.110 19.000 -0.188 0.000 1.198 222 A HN 0.563 nan 8.150 nan 0.000 0.484 223 V N -0.067 119.808 119.914 -0.064 0.000 2.581 223 V HA 0.737 4.864 4.120 0.012 0.000 0.303 223 V C -0.870 175.177 176.094 -0.078 0.000 1.041 223 V CA -0.760 61.518 62.300 -0.036 0.000 0.907 223 V CB 1.879 33.731 31.823 0.049 0.000 0.994 223 V HN 0.757 nan 8.190 nan 0.000 0.442 224 D N 3.037 123.374 120.400 -0.106 0.000 2.462 224 D HA 0.633 5.280 4.640 0.012 0.000 0.245 224 D C 0.650 176.816 176.300 -0.223 0.000 1.122 224 D CA 0.044 53.960 54.000 -0.139 0.000 0.864 224 D CB 1.943 42.675 40.800 -0.114 0.000 1.098 224 D HN 0.816 nan 8.370 nan 0.000 0.541 225 A N 3.841 126.441 122.820 -0.367 0.000 2.119 225 A HA -0.036 4.291 4.320 0.012 0.000 0.216 225 A C 0.933 178.253 177.584 -0.440 0.000 1.152 225 A CA 0.140 51.786 52.037 -0.652 0.000 0.708 225 A CB -0.321 17.869 19.000 -1.351 0.000 0.805 225 A HN 0.762 nan 8.150 nan 0.000 0.460 226 N N -0.158 118.381 118.700 -0.268 0.000 2.714 226 N HA -0.237 4.510 4.740 0.012 0.000 0.253 226 N C -0.257 175.152 175.510 -0.169 0.000 1.024 226 N CA 1.216 54.158 53.050 -0.180 0.000 0.726 226 N CB -1.523 36.863 38.487 -0.168 0.000 0.908 226 N HN 0.781 nan 8.380 nan 0.000 0.542 227 Q N -3.651 116.054 119.800 -0.158 0.000 2.439 227 Q HA -0.263 4.084 4.340 0.012 0.000 0.247 227 Q C 1.381 177.316 176.000 -0.109 0.000 0.899 227 Q CA 1.133 56.882 55.803 -0.090 0.000 1.201 227 Q CB -1.760 26.956 28.738 -0.036 0.000 1.608 227 Q HN 0.696 nan 8.270 nan 0.000 0.563 228 G N -0.552 108.099 108.800 -0.248 0.000 2.443 228 G HA2 -0.147 3.820 3.960 0.012 0.000 0.219 228 G HA3 -0.147 3.820 3.960 0.012 0.000 0.219 228 G C -0.021 174.897 174.900 0.029 0.000 1.131 228 G CA 0.176 45.165 45.100 -0.186 0.000 0.775 228 G HN 0.293 nan 8.290 nan 0.000 0.547 229 W N 0.738 122.100 121.300 0.103 0.000 2.308 229 W HA 0.631 5.298 4.660 0.013 0.000 0.311 229 W C 0.229 176.815 176.519 0.111 0.000 1.088 229 W CA -1.426 56.015 57.345 0.160 0.000 1.309 229 W CB 1.328 30.910 29.460 0.204 0.000 1.229 229 W HN -0.053 nan 8.180 nan 0.000 0.427 230 K N 0.837 121.407 120.400 0.283 0.000 2.314 230 K HA -0.051 4.276 4.320 0.012 0.000 0.198 230 K C 0.096 176.776 176.600 0.134 0.000 1.045 230 K CA 0.531 56.911 56.287 0.155 0.000 0.988 230 K CB 0.099 32.647 32.500 0.079 0.000 0.783 230 K HN 0.217 nan 8.250 nan 0.000 0.484 231 D N 0.158 120.660 120.400 0.169 0.000 2.317 231 D HA 0.063 4.710 4.640 0.012 0.000 0.234 231 D C 0.992 177.393 176.300 0.168 0.000 1.112 231 D CA -0.385 53.686 54.000 0.118 0.000 0.840 231 D CB 0.839 41.691 40.800 0.087 0.000 1.078 231 D HN 0.075 nan 8.370 nan 0.000 0.486 232 R N 2.889 123.446 120.500 0.096 0.000 2.105 232 R HA -0.184 4.163 4.340 0.012 0.000 0.239 232 R C 1.414 177.890 176.300 0.293 0.000 1.135 232 R CA 0.864 57.070 56.100 0.178 0.000 0.967 232 R CB -0.245 30.077 30.300 0.038 0.000 0.861 232 R HN 0.415 nan 8.270 nan 0.000 0.442 233 Q N 0.260 120.164 119.800 0.174 0.000 2.079 233 Q HA -0.173 4.174 4.340 0.012 0.000 0.200 233 Q C 1.837 177.935 176.000 0.163 0.000 0.974 233 Q CA 1.588 57.532 55.803 0.236 0.000 0.840 233 Q CB -0.363 28.450 28.738 0.124 0.000 0.898 233 Q HN 0.505 nan 8.270 nan 0.000 0.430 234 Y N 0.734 121.026 120.300 -0.013 0.000 2.181 234 Y HA -0.178 4.379 4.550 0.012 0.000 0.288 234 Y C 2.074 177.813 175.900 -0.269 0.000 1.146 234 Y CA 1.548 59.569 58.100 -0.131 0.000 1.164 234 Y CB -0.435 37.941 38.460 -0.140 0.000 0.982 234 Y HN 0.110 nan 8.280 nan 0.000 0.515 235 A N 0.046 122.754 122.820 -0.186 0.000 1.877 235 A HA -0.186 4.141 4.320 0.012 0.000 0.216 235 A C 2.191 179.604 177.584 -0.284 0.000 1.186 235 A CA 1.786 53.636 52.037 -0.311 0.000 0.620 235 A CB -1.248 17.886 19.000 0.224 0.000 0.822 235 A HN 0.521 nan 8.150 nan 0.000 0.443 236 L N 0.174 121.366 121.223 -0.051 0.000 2.046 236 L HA -0.153 4.194 4.340 0.012 0.000 0.208 236 L C 1.623 178.475 176.870 -0.031 0.000 1.077 236 L CA 2.451 57.272 54.840 -0.033 0.000 0.747 236 L CB -0.673 41.432 42.059 0.077 0.000 0.896 236 L HN 0.361 nan 8.230 nan 0.000 0.432 237 D N -0.895 119.475 120.400 -0.051 0.000 2.144 237 D HA -0.218 4.429 4.640 0.012 0.000 0.199 237 D C 2.124 178.344 176.300 -0.133 0.000 0.984 237 D CA 1.429 55.415 54.000 -0.023 0.000 0.834 237 D CB -0.088 40.667 40.800 -0.074 0.000 0.955 237 D HN 0.332 nan 8.370 nan 0.000 0.465 238 M N 0.637 119.955 119.600 -0.469 0.000 2.132 238 M HA -0.050 4.437 4.480 0.012 0.000 0.263 238 M C 1.925 178.105 176.300 -0.200 0.000 1.065 238 M CA 1.093 56.064 55.300 -0.547 0.000 1.122 238 M CB -0.327 31.464 32.600 -1.348 0.000 1.365 238 M HN -0.078 nan 8.290 nan 0.000 0.411 239 I N -0.994 119.440 120.570 -0.226 0.000 2.226 239 I HA -0.340 3.837 4.170 0.012 0.000 0.245 239 I C 2.279 178.345 176.117 -0.086 0.000 1.100 239 I CA 1.071 62.309 61.300 -0.105 0.000 1.374 239 I CB -0.867 37.039 38.000 -0.157 0.000 1.057 239 I HN 0.364 nan 8.210 nan 0.000 0.413 240 H N -1.014 118.049 119.070 -0.011 0.000 2.357 240 H HA -0.226 4.338 4.556 0.012 0.000 0.301 240 H C 1.911 177.264 175.328 0.042 0.000 1.082 240 H CA 1.882 57.933 56.048 0.005 0.000 1.342 240 H CB -0.388 29.371 29.762 -0.004 0.000 1.389 240 H HN 0.503 nan 8.280 nan 0.000 0.511 241 W N 1.663 122.972 121.300 0.016 0.000 2.381 241 W HA -0.125 4.542 4.660 0.012 0.000 0.301 241 W C 2.157 178.669 176.519 -0.012 0.000 1.205 241 W CA 0.995 58.331 57.345 -0.016 0.000 1.285 241 W CB -0.527 28.893 29.460 -0.067 0.000 1.133 241 W HN 0.015 nan 8.180 nan 0.000 0.521 242 L N 0.793 122.103 121.223 0.146 0.000 2.083 242 L HA -0.215 4.132 4.340 0.012 0.000 0.209 242 L C 2.488 179.295 176.870 -0.104 0.000 1.083 242 L CA 1.639 56.481 54.840 0.004 0.000 0.752 242 L CB -1.050 41.105 42.059 0.160 0.000 0.899 242 L HN -0.088 nan 8.230 nan 0.000 0.433 243 K N 1.001 121.369 120.400 -0.053 0.000 2.063 243 K HA -0.261 4.066 4.320 0.012 0.000 0.208 243 K C 1.955 178.498 176.600 -0.095 0.000 1.048 243 K CA 1.763 58.021 56.287 -0.049 0.000 0.928 243 K CB -0.237 32.254 32.500 -0.015 0.000 0.713 243 K HN 0.285 nan 8.250 nan 0.000 0.442 244 E N -0.360 119.750 120.200 -0.150 0.000 2.268 244 E HA -0.132 4.225 4.350 0.012 0.000 0.195 244 E C 0.644 177.087 176.600 -0.261 0.000 0.995 244 E CA 0.742 57.030 56.400 -0.187 0.000 0.836 244 E CB 0.187 29.759 29.700 -0.215 0.000 0.763 244 E HN 0.091 nan 8.360 nan 0.000 0.491 245 K N -0.547 119.636 120.400 -0.362 0.000 2.417 245 K HA 0.102 4.429 4.320 0.012 0.000 0.196 245 K C 0.851 177.344 176.600 -0.178 0.000 1.023 245 K CA 0.681 56.755 56.287 -0.357 0.000 1.122 245 K CB 0.781 32.929 32.500 -0.586 0.000 0.850 245 K HN 0.275 nan 8.250 nan 0.000 0.521 246 G N 1.506 110.235 108.800 -0.118 0.000 2.141 246 G HA2 -0.243 3.724 3.960 0.012 0.000 0.242 246 G HA3 -0.243 3.724 3.960 0.012 0.000 0.242 246 G C -0.046 174.841 174.900 -0.022 0.000 0.982 246 G CA -0.327 44.741 45.100 -0.053 0.000 0.662 246 G HN 0.202 nan 8.290 nan 0.000 0.527 247 I N 0.912 121.465 120.570 -0.028 0.000 2.529 247 I HA 0.380 4.557 4.170 0.012 0.000 0.284 247 I C 1.641 177.770 176.117 0.020 0.000 1.082 247 I CA 0.310 61.613 61.300 0.004 0.000 1.406 247 I CB 1.750 39.762 38.000 0.021 0.000 1.405 247 I HN 0.397 nan 8.210 nan 0.000 0.548 248 V N 3.895 123.830 119.914 0.035 0.000 3.643 248 V HA 0.457 4.584 4.120 0.012 0.000 0.280 248 V C 0.251 176.377 176.094 0.053 0.000 1.351 248 V CA 0.037 62.386 62.300 0.080 0.000 1.073 248 V CB 0.220 32.144 31.823 0.168 0.000 0.863 248 V HN 0.705 nan 8.190 nan 0.000 0.436 249 M N 1.151 120.714 119.600 -0.062 0.000 2.490 249 M HA 0.508 4.995 4.480 0.012 0.000 0.286 249 M C -2.813 173.451 176.300 -0.061 0.000 1.185 249 M CA -0.349 54.873 55.300 -0.130 0.000 0.912 249 M CB 2.652 34.842 32.600 -0.682 0.000 1.744 249 M HN 0.006 nan 8.290 nan 0.000 0.494 250 I N 2.599 123.201 120.570 0.053 0.000 2.465 250 I HA 0.468 4.645 4.170 0.012 0.000 0.291 250 I C -0.441 175.756 176.117 0.133 0.000 1.014 250 I CA -0.308 61.047 61.300 0.091 0.000 1.093 250 I CB 1.758 39.847 38.000 0.149 0.000 1.267 250 I HN 0.746 nan 8.210 nan 0.000 0.431 251 E N 4.966 125.200 120.200 0.056 0.000 2.187 251 E HA 0.251 4.608 4.350 0.012 0.000 0.268 251 E C -0.515 176.107 176.600 0.037 0.000 0.896 251 E CA -0.643 55.803 56.400 0.076 0.000 0.766 251 E CB 1.211 30.900 29.700 -0.018 0.000 1.142 251 E HN 0.448 nan 8.360 nan 0.000 0.408 252 Q N 3.793 123.673 119.800 0.134 0.000 2.429 252 Q HA -0.166 4.181 4.340 0.012 0.000 0.365 252 Q C -1.914 174.094 176.000 0.013 0.000 1.384 252 Q CA 0.749 56.630 55.803 0.130 0.000 1.089 252 Q CB -0.313 28.443 28.738 0.031 0.000 1.264 252 Q HN 0.521 nan 8.270 nan 0.000 0.342 253 P HA -0.191 nan 4.420 nan 0.000 0.216 253 P C 0.200 177.534 177.300 0.056 0.000 1.150 253 P CA 1.470 64.575 63.100 0.008 0.000 0.837 253 P CB 0.245 32.138 31.700 0.320 0.000 0.786 254 M N -1.941 117.735 119.600 0.126 0.000 2.727 254 M HA 0.490 4.977 4.480 0.012 0.000 0.300 254 M C -2.698 173.658 176.300 0.094 0.000 1.246 254 M CA -2.940 52.437 55.300 0.129 0.000 0.835 254 M CB 1.879 34.576 32.600 0.161 0.000 1.755 254 M HN -0.433 nan 8.290 nan 0.000 0.473 255 P HA -0.014 nan 4.420 nan 0.000 0.267 255 P C -0.326 177.024 177.300 0.083 0.000 1.200 255 P CA 0.123 63.258 63.100 0.058 0.000 0.772 255 P CB 0.346 32.072 31.700 0.043 0.000 0.855 256 K N 1.810 122.256 120.400 0.078 0.000 2.280 256 K HA -0.170 4.157 4.320 0.012 0.000 0.202 256 K C 0.832 177.479 176.600 0.079 0.000 1.047 256 K CA 1.576 57.923 56.287 0.099 0.000 0.942 256 K CB -0.320 32.222 32.500 0.071 0.000 0.739 256 K HN 0.214 nan 8.250 nan 0.000 0.457 257 E N 1.404 121.637 120.200 0.053 0.000 2.338 257 E HA -0.077 4.280 4.350 0.012 0.000 0.197 257 E C 0.360 176.983 176.600 0.039 0.000 1.007 257 E CA 0.909 57.333 56.400 0.039 0.000 0.849 257 E CB 0.083 29.799 29.700 0.026 0.000 0.774 257 E HN 0.448 nan 8.360 nan 0.000 0.506 258 Q N 0.364 120.193 119.800 0.049 0.000 2.819 258 Q HA 0.160 4.507 4.340 0.012 0.000 0.392 258 Q C 0.652 176.677 176.000 0.043 0.000 1.088 258 Q CA -0.244 55.583 55.803 0.039 0.000 1.062 258 Q CB 0.476 29.239 28.738 0.041 0.000 1.369 258 Q HN 0.130 nan 8.270 nan 0.000 0.434 259 L N 0.601 121.853 121.223 0.048 0.000 2.131 259 L HA -0.175 4.172 4.340 0.012 0.000 0.210 259 L C 1.357 178.230 176.870 0.006 0.000 1.092 259 L CA 1.980 56.844 54.840 0.040 0.000 0.759 259 L CB -0.013 42.088 42.059 0.070 0.000 0.903 259 L HN 0.348 nan 8.230 nan 0.000 0.435 260 D N -0.296 120.114 120.400 0.017 0.000 2.117 260 D HA -0.177 4.470 4.640 0.012 0.000 0.198 260 D C 1.623 177.951 176.300 0.046 0.000 0.982 260 D CA 1.527 55.540 54.000 0.022 0.000 0.828 260 D CB -0.133 40.673 40.800 0.009 0.000 0.967 260 D HN 0.446 nan 8.370 nan 0.000 0.464 261 D N 0.702 121.122 120.400 0.033 0.000 2.144 261 D HA -0.059 4.588 4.640 0.012 0.000 0.200 261 D C 2.378 178.760 176.300 0.136 0.000 0.978 261 D CA 0.294 54.337 54.000 0.071 0.000 0.833 261 D CB -0.046 40.771 40.800 0.029 0.000 0.961 261 D HN 0.291 nan 8.370 nan 0.000 0.470 262 I N 1.451 122.036 120.570 0.026 0.000 2.179 262 I HA -0.249 3.928 4.170 0.012 0.000 0.242 262 I C 2.587 178.617 176.117 -0.146 0.000 1.088 262 I CA 0.991 62.233 61.300 -0.097 0.000 1.357 262 I CB -0.279 37.545 38.000 -0.292 0.000 1.051 262 I HN -0.086 nan 8.210 nan 0.000 0.409 263 A N 0.074 122.826 122.820 -0.113 0.000 1.933 263 A HA -0.274 4.053 4.320 0.012 0.000 0.218 263 A C 2.104 179.693 177.584 0.009 0.000 1.175 263 A CA 1.510 53.494 52.037 -0.089 0.000 0.628 263 A CB -1.170 17.809 19.000 -0.035 0.000 0.814 263 A HN 0.670 nan 8.150 nan 0.000 0.444 264 W N 0.487 121.736 121.300 -0.085 0.000 2.358 264 W HA -0.173 4.494 4.660 0.012 0.000 0.303 264 W C 1.991 178.480 176.519 -0.049 0.000 1.208 264 W CA 2.288 59.603 57.345 -0.051 0.000 1.274 264 W CB -0.270 29.171 29.460 -0.032 0.000 1.138 264 W HN 0.107 nan 8.180 nan 0.000 0.515 265 V N 0.107 120.075 119.914 0.089 0.000 2.323 265 V HA -0.301 3.826 4.120 0.012 0.000 0.244 265 V C 2.242 178.230 176.094 -0.176 0.000 1.041 265 V CA 2.443 64.694 62.300 -0.082 0.000 1.025 265 V CB -1.408 30.471 31.823 0.092 0.000 0.656 265 V HN 0.167 nan 8.190 nan 0.000 0.451 266 T N -0.314 114.154 114.554 -0.144 0.000 2.720 266 T HA -0.289 4.068 4.350 0.012 0.000 0.268 266 T C 1.891 176.497 174.700 -0.156 0.000 1.037 266 T CA 1.696 63.705 62.100 -0.153 0.000 1.144 266 T CB -0.325 68.429 68.868 -0.190 0.000 0.864 266 T HN 0.536 nan 8.240 nan 0.000 0.444 267 Q N 0.848 120.545 119.800 -0.172 0.000 2.297 267 Q HA -0.140 4.207 4.340 0.012 0.000 0.208 267 Q C 1.858 177.745 176.000 -0.188 0.000 0.981 267 Q CA 1.064 56.769 55.803 -0.163 0.000 0.876 267 Q CB -0.115 28.527 28.738 -0.159 0.000 0.921 267 Q HN 0.737 nan 8.270 nan 0.000 0.446 268 Q N -0.848 118.799 119.800 -0.256 0.000 2.135 268 Q HA 0.291 4.638 4.340 0.012 0.000 0.231 268 Q C -0.256 175.631 176.000 -0.188 0.000 0.817 268 Q CA -0.228 55.437 55.803 -0.229 0.000 1.073 268 Q CB 0.935 29.470 28.738 -0.337 0.000 1.176 268 Q HN -0.112 nan 8.270 nan 0.000 0.478 269 S N 2.409 117.999 115.700 -0.184 0.000 2.537 269 S HA 0.303 4.780 4.470 0.012 0.000 0.275 269 S C -1.471 173.042 174.600 -0.145 0.000 1.272 269 S CA -1.350 56.729 58.200 -0.201 0.000 1.050 269 S CB 0.956 64.067 63.200 -0.150 0.000 0.961 269 S HN 0.227 nan 8.310 nan 0.000 0.496 270 P HA 0.198 nan 4.420 nan 0.000 0.245 270 P C -0.345 176.930 177.300 -0.041 0.000 1.206 270 P CA 0.328 63.383 63.100 -0.075 0.000 0.781 270 P CB 0.151 31.818 31.700 -0.054 0.000 0.994 271 L N 1.232 122.425 121.223 -0.050 0.000 2.341 271 L HA 0.507 4.854 4.340 0.012 0.000 0.267 271 L C -2.448 174.437 176.870 0.024 0.000 1.009 271 L CA -2.875 51.971 54.840 0.010 0.000 0.819 271 L CB 2.390 44.459 42.059 0.017 0.000 1.323 271 L HN -0.288 nan 8.230 nan 0.000 0.425 272 P HA 0.092 nan 4.420 nan 0.000 0.271 272 P C -0.994 176.342 177.300 0.060 0.000 1.216 272 P CA -0.123 63.009 63.100 0.053 0.000 0.771 272 P CB 1.293 33.108 31.700 0.191 0.000 0.864 273 V N 4.766 124.658 119.914 -0.035 0.000 2.384 273 V HA 0.345 4.472 4.120 0.012 0.000 0.287 273 V C 0.021 176.164 176.094 0.082 0.000 1.020 273 V CA -0.369 61.987 62.300 0.094 0.000 0.850 273 V CB 0.505 32.374 31.823 0.077 0.000 0.987 273 V HN 0.371 nan 8.190 nan 0.000 0.436 274 F N 2.632 122.694 119.950 0.188 0.000 2.450 274 F HA 0.751 5.285 4.527 0.012 0.000 0.332 274 F C 0.667 176.432 175.800 -0.058 0.000 1.093 274 F CA -0.502 57.554 58.000 0.093 0.000 1.003 274 F CB 1.681 40.686 39.000 0.009 0.000 1.151 274 F HN 0.544 nan 8.300 nan 0.000 0.474 275 A N 2.115 124.722 122.820 -0.355 0.000 2.309 275 A HA 0.449 4.776 4.320 0.012 0.000 0.298 275 A C -0.127 177.266 177.584 -0.318 0.000 1.165 275 A CA -0.170 51.329 52.037 -0.898 0.000 0.821 275 A CB 0.871 18.809 19.000 -1.769 0.000 1.102 275 A HN 0.798 nan 8.150 nan 0.000 0.500 276 D N 0.460 120.733 120.400 -0.211 0.000 3.106 276 D HA 0.030 4.677 4.640 0.012 0.000 0.216 276 D C 1.198 177.450 176.300 -0.080 0.000 1.540 276 D CA 0.348 54.290 54.000 -0.097 0.000 1.389 276 D CB -0.140 40.635 40.800 -0.043 0.000 1.080 276 D HN 0.391 nan 8.370 nan 0.000 0.270 277 E N 0.333 120.506 120.200 -0.044 0.000 2.267 277 E HA 0.003 4.360 4.350 0.012 0.000 0.197 277 E C 1.799 178.384 176.600 -0.025 0.000 0.998 277 E CA 0.620 57.010 56.400 -0.017 0.000 0.830 277 E CB -0.195 29.507 29.700 0.003 0.000 0.751 277 E HN 0.046 nan 8.360 nan 0.000 0.491 278 S N -0.152 115.513 115.700 -0.058 0.000 2.603 278 S HA 0.086 4.563 4.470 0.012 0.000 0.229 278 S C 0.573 175.132 174.600 -0.069 0.000 0.972 278 S CA 0.243 58.419 58.200 -0.041 0.000 0.935 278 S CB -0.451 62.721 63.200 -0.045 0.000 0.769 278 S HN 0.307 nan 8.310 nan 0.000 0.536 279 L N -2.684 118.486 121.223 -0.089 0.000 2.540 279 L HA 0.575 4.922 4.340 0.012 0.000 0.256 279 L C -0.275 176.560 176.870 -0.059 0.000 1.001 279 L CA -0.864 53.931 54.840 -0.074 0.000 0.843 279 L CB 1.266 43.264 42.059 -0.103 0.000 1.436 279 L HN -0.366 nan 8.230 nan 0.000 0.410 280 Q N 0.802 120.571 119.800 -0.052 0.000 2.620 280 Q HA 0.416 4.763 4.340 0.012 0.000 0.232 280 Q C 0.063 176.029 176.000 -0.056 0.000 0.836 280 Q CA 0.441 56.215 55.803 -0.049 0.000 0.938 280 Q CB 1.263 29.974 28.738 -0.045 0.000 1.242 280 Q HN 0.732 nan 8.270 nan 0.000 0.624 281 R N -0.290 120.176 120.500 -0.057 0.000 3.018 281 R HA 0.309 4.656 4.340 0.012 0.000 0.243 281 R C 1.104 177.364 176.300 -0.067 0.000 1.315 281 R CA -0.662 55.400 56.100 -0.063 0.000 1.039 281 R CB 0.587 30.852 30.300 -0.059 0.000 1.315 281 R HN -0.052 nan 8.270 nan 0.000 0.492 282 L N 1.235 122.414 121.223 -0.073 0.000 2.043 282 L HA -0.092 4.255 4.340 0.012 0.000 0.212 282 L C 1.793 178.626 176.870 -0.062 0.000 1.075 282 L CA 2.444 57.237 54.840 -0.079 0.000 0.752 282 L CB -0.885 41.126 42.059 -0.080 0.000 0.891 282 L HN 0.922 nan 8.230 nan 0.000 0.432 283 G N -1.819 106.952 108.800 -0.049 0.000 2.708 283 G HA2 -0.159 3.808 3.960 0.012 0.000 0.210 283 G HA3 -0.159 3.808 3.960 0.012 0.000 0.210 283 G C 0.913 175.794 174.900 -0.032 0.000 1.141 283 G CA 0.734 45.812 45.100 -0.037 0.000 0.788 283 G HN 0.487 nan 8.290 nan 0.000 0.531 284 D N -0.415 119.962 120.400 -0.038 0.000 2.407 284 D HA 0.071 4.718 4.640 0.012 0.000 0.208 284 D C 2.421 178.702 176.300 -0.032 0.000 1.083 284 D CA -0.051 53.931 54.000 -0.031 0.000 0.844 284 D CB 0.654 41.433 40.800 -0.036 0.000 0.967 284 D HN 0.188 nan 8.370 nan 0.000 0.506 285 V N 1.888 121.776 119.914 -0.044 0.000 2.244 285 V HA -0.213 3.914 4.120 0.012 0.000 0.244 285 V C 2.731 178.812 176.094 -0.022 0.000 1.042 285 V CA 1.950 64.222 62.300 -0.046 0.000 1.006 285 V CB -0.852 30.931 31.823 -0.067 0.000 0.641 285 V HN 0.176 nan 8.190 nan 0.000 0.446 286 A N 0.326 123.133 122.820 -0.022 0.000 1.927 286 A HA -0.252 4.075 4.320 0.012 0.000 0.220 286 A C 2.354 179.944 177.584 0.010 0.000 1.185 286 A CA 2.452 54.483 52.037 -0.009 0.000 0.639 286 A CB -0.935 18.056 19.000 -0.014 0.000 0.820 286 A HN 0.668 nan 8.150 nan 0.000 0.451 287 A N -0.838 121.991 122.820 0.015 0.000 2.125 287 A HA 0.081 4.408 4.320 0.012 0.000 0.219 287 A C 1.892 179.514 177.584 0.064 0.000 1.156 287 A CA 1.307 53.363 52.037 0.032 0.000 0.671 287 A CB -0.482 18.536 19.000 0.029 0.000 0.794 287 A HN 0.513 nan 8.150 nan 0.000 0.459 288 L N -1.015 120.255 121.223 0.078 0.000 2.567 288 L HA 0.088 4.435 4.340 0.012 0.000 0.225 288 L C 1.100 178.056 176.870 0.145 0.000 1.119 288 L CA -0.090 54.849 54.840 0.165 0.000 0.871 288 L CB -0.243 41.917 42.059 0.168 0.000 1.036 288 L HN 0.289 nan 8.230 nan 0.000 0.459 289 K N 1.038 121.481 120.400 0.073 0.000 2.484 289 K HA 0.122 4.449 4.320 0.012 0.000 0.280 289 K C 1.165 177.789 176.600 0.039 0.000 1.013 289 K CA 1.002 57.318 56.287 0.048 0.000 1.029 289 K CB 0.364 32.878 32.500 0.022 0.000 0.902 289 K HN 0.212 nan 8.250 nan 0.000 0.481 290 G N 2.434 111.249 108.800 0.025 0.000 2.253 290 G HA2 -0.349 3.618 3.960 0.012 0.000 0.251 290 G HA3 -0.349 3.618 3.960 0.012 0.000 0.251 290 G C 0.689 175.575 174.900 -0.023 0.000 0.998 290 G CA 0.484 45.584 45.100 0.000 0.000 0.621 290 G HN 0.782 nan 8.290 nan 0.000 0.524 291 A N -1.159 121.654 122.820 -0.012 0.000 2.085 291 A HA 0.778 5.105 4.320 0.012 0.000 0.208 291 A C 0.505 177.892 177.584 -0.329 0.000 1.191 291 A CA 0.823 52.776 52.037 -0.140 0.000 0.799 291 A CB 0.345 19.288 19.000 -0.095 0.000 0.877 291 A HN 0.601 nan 8.150 nan 0.000 0.473 292 F N -1.831 118.095 119.950 -0.040 0.000 2.577 292 F HA 0.411 4.945 4.527 0.012 0.000 0.318 292 F C 1.380 177.098 175.800 -0.136 0.000 1.065 292 F CA -0.368 57.585 58.000 -0.079 0.000 0.929 292 F CB 1.999 40.959 39.000 -0.067 0.000 1.237 292 F HN -0.123 nan 8.300 nan 0.000 0.468 293 T N 0.399 114.944 114.554 -0.014 0.000 2.942 293 T HA 0.287 4.644 4.350 0.012 0.000 0.265 293 T C 0.612 175.137 174.700 -0.291 0.000 1.062 293 T CA 1.095 63.092 62.100 -0.172 0.000 1.139 293 T CB -0.053 68.659 68.868 -0.259 0.000 0.883 293 T HN 0.786 nan 8.240 nan 0.000 0.468 294 G N 0.504 109.039 108.800 -0.442 0.000 2.600 294 G HA2 0.631 4.598 3.960 0.012 0.000 0.293 294 G HA3 0.631 4.598 3.960 0.012 0.000 0.293 294 G C -1.807 173.039 174.900 -0.090 0.000 1.408 294 G CA -0.983 43.895 45.100 -0.369 0.000 0.782 294 G HN 0.386 nan 8.290 nan 0.000 0.482 295 I N -1.970 118.687 120.570 0.145 0.000 2.740 295 I HA 0.720 4.898 4.170 0.012 0.000 0.303 295 I C -1.226 175.017 176.117 0.211 0.000 1.044 295 I CA -1.235 60.120 61.300 0.092 0.000 1.064 295 I CB 2.573 40.558 38.000 -0.026 0.000 1.249 295 I HN 0.341 nan 8.210 nan 0.000 0.433 296 N N 4.494 123.244 118.700 0.083 0.000 2.408 296 N HA 0.558 5.305 4.740 0.012 0.000 0.280 296 N C -1.391 174.135 175.510 0.026 0.000 1.002 296 N CA -0.497 52.587 53.050 0.056 0.000 0.907 296 N CB 1.416 39.911 38.487 0.012 0.000 1.161 296 N HN 0.689 nan 8.380 nan 0.000 0.488 297 I N 2.610 123.216 120.570 0.059 0.000 2.377 297 I HA 0.352 4.530 4.170 0.012 0.000 0.293 297 I C -0.008 176.164 176.117 0.093 0.000 0.987 297 I CA -0.624 60.711 61.300 0.058 0.000 1.185 297 I CB 1.378 39.421 38.000 0.071 0.000 1.341 297 I HN 0.226 nan 8.210 nan 0.000 0.455 298 K N 6.100 126.534 120.400 0.056 0.000 2.471 298 K HA 0.431 4.758 4.320 0.012 0.000 0.252 298 K C 0.439 177.062 176.600 0.039 0.000 0.938 298 K CA -0.724 55.595 56.287 0.054 0.000 0.796 298 K CB 2.662 35.176 32.500 0.023 0.000 1.161 298 K HN 0.521 nan 8.250 nan 0.000 0.425 299 L N 1.591 122.849 121.223 0.058 0.000 2.043 299 L HA -0.217 4.130 4.340 0.012 0.000 0.212 299 L C 1.822 178.679 176.870 -0.021 0.000 1.075 299 L CA 1.322 56.179 54.840 0.028 0.000 0.752 299 L CB -0.326 41.754 42.059 0.035 0.000 0.891 299 L HN 0.712 nan 8.230 nan 0.000 0.432 300 M N -0.462 119.120 119.600 -0.029 0.000 2.460 300 M HA -0.124 4.363 4.480 0.012 0.000 0.263 300 M C 1.879 178.137 176.300 -0.071 0.000 1.071 300 M CA 1.494 56.759 55.300 -0.058 0.000 1.096 300 M CB -0.790 31.775 32.600 -0.059 0.000 1.408 300 M HN 0.237 nan 8.290 nan 0.000 0.463 301 K N -0.598 119.770 120.400 -0.053 0.000 2.276 301 K HA 0.039 4.366 4.320 0.012 0.000 0.198 301 K C 1.762 178.323 176.600 -0.065 0.000 1.052 301 K CA 0.940 57.192 56.287 -0.058 0.000 0.984 301 K CB 0.228 32.703 32.500 -0.040 0.000 0.836 301 K HN 0.497 nan 8.250 nan 0.000 0.490 302 C N 0.360 119.625 119.300 -0.058 0.000 2.906 302 C HA 0.230 4.697 4.460 0.012 0.000 0.274 302 C C 1.070 176.016 174.990 -0.073 0.000 1.257 302 C CA 0.122 59.100 59.018 -0.067 0.000 1.695 302 C CB -0.838 26.862 27.740 -0.066 0.000 1.958 302 C HN 0.619 nan 8.230 nan 0.000 0.619 303 T N -3.344 111.161 114.554 -0.081 0.000 5.346 303 T HA 0.114 4.471 4.350 0.012 0.000 0.270 303 T C 1.017 175.677 174.700 -0.066 0.000 2.138 303 T CA 1.306 63.353 62.100 -0.089 0.000 3.645 303 T CB -2.271 66.544 68.868 -0.089 0.000 0.789 303 T HN 2.962 nan 8.240 nan 0.000 1.070 304 G N 0.218 108.984 108.800 -0.057 0.000 2.373 304 G HA2 0.205 4.172 3.960 0.012 0.000 0.634 304 G HA3 0.205 4.172 3.960 0.012 0.000 0.634 304 G C 0.379 175.231 174.900 -0.080 0.000 1.267 304 G CA 0.027 45.092 45.100 -0.058 0.000 1.008 304 G HN 0.632 nan 8.290 nan 0.000 0.497 305 M N -0.415 119.081 119.600 -0.174 0.000 2.117 305 M HA -0.025 4.462 4.480 0.012 0.000 0.262 305 M C 2.632 178.818 176.300 -0.191 0.000 1.065 305 M CA 2.032 57.194 55.300 -0.230 0.000 1.114 305 M CB -0.196 32.024 32.600 -0.632 0.000 1.361 305 M HN 0.591 nan 8.290 nan 0.000 0.408 306 R N 0.559 120.967 120.500 -0.154 0.000 2.073 306 R HA -0.201 4.146 4.340 0.012 0.000 0.234 306 R C 2.072 178.381 176.300 0.015 0.000 1.134 306 R CA 2.001 58.142 56.100 0.069 0.000 0.952 306 R CB -0.133 30.279 30.300 0.188 0.000 0.850 306 R HN 0.402 nan 8.270 nan 0.000 0.433 307 E N -0.312 119.866 120.200 -0.038 0.000 2.106 307 E HA -0.136 4.221 4.350 0.012 0.000 0.192 307 E C 1.734 178.245 176.600 -0.148 0.000 0.984 307 E CA 1.062 57.417 56.400 -0.075 0.000 0.806 307 E CB -0.067 29.591 29.700 -0.069 0.000 0.750 307 E HN 0.453 nan 8.360 nan 0.000 0.458 308 A N 1.358 124.063 122.820 -0.192 0.000 1.883 308 A HA -0.213 4.114 4.320 0.012 0.000 0.217 308 A C 2.100 179.379 177.584 -0.508 0.000 1.186 308 A CA 1.363 53.185 52.037 -0.359 0.000 0.624 308 A CB -1.377 17.367 19.000 -0.427 0.000 0.822 308 A HN 0.738 nan 8.150 nan 0.000 0.444 309 W N 0.752 121.615 121.300 -0.728 0.000 2.402 309 W HA -0.150 4.516 4.660 0.011 0.000 0.286 309 W C 1.827 178.049 176.519 -0.495 0.000 1.221 309 W CA 1.529 58.391 57.345 -0.806 0.000 1.257 309 W CB -0.008 28.913 29.460 -0.900 0.000 1.120 309 W HN 0.335 nan 8.180 nan 0.000 0.551 310 K N -0.072 120.142 120.400 -0.309 0.000 2.148 310 K HA -0.165 4.162 4.320 0.012 0.000 0.204 310 K C 2.041 178.433 176.600 -0.347 0.000 1.050 310 K CA 1.587 57.682 56.287 -0.319 0.000 0.942 310 K CB -0.387 32.016 32.500 -0.162 0.000 0.724 310 K HN 0.231 nan 8.250 nan 0.000 0.446 311 M N 0.408 119.815 119.600 -0.322 0.000 2.175 311 M HA -0.145 4.342 4.480 0.012 0.000 0.264 311 M C 2.157 178.237 176.300 -0.368 0.000 1.063 311 M CA 1.170 56.300 55.300 -0.283 0.000 1.119 311 M CB -0.166 32.297 32.600 -0.229 0.000 1.377 311 M HN -0.076 nan 8.290 nan 0.000 0.415 312 V N -0.003 119.597 119.914 -0.523 0.000 2.295 312 V HA -0.246 3.881 4.120 0.012 0.000 0.246 312 V C 2.316 177.981 176.094 -0.715 0.000 1.049 312 V CA 2.265 64.166 62.300 -0.666 0.000 1.024 312 V CB -1.052 30.310 31.823 -0.768 0.000 0.648 312 V HN 0.488 nan 8.190 nan 0.000 0.447 313 T N 0.556 114.678 114.554 -0.721 0.000 2.684 313 T HA -0.205 4.152 4.350 0.012 0.000 0.267 313 T C 1.895 176.420 174.700 -0.292 0.000 1.036 313 T CA 1.939 63.728 62.100 -0.518 0.000 1.148 313 T CB -0.376 68.176 68.868 -0.527 0.000 0.863 313 T HN 0.291 nan 8.240 nan 0.000 0.436 314 L N 1.435 122.498 121.223 -0.266 0.000 2.017 314 L HA 0.064 4.411 4.340 0.012 0.000 0.208 314 L C 2.620 179.417 176.870 -0.122 0.000 1.073 314 L CA 1.999 56.740 54.840 -0.164 0.000 0.745 314 L CB -1.187 40.783 42.059 -0.148 0.000 0.894 314 L HN 0.225 nan 8.230 nan 0.000 0.432 315 A N -1.267 121.459 122.820 -0.156 0.000 1.865 315 A HA -0.278 4.049 4.320 0.012 0.000 0.217 315 A C 2.220 179.812 177.584 0.013 0.000 1.191 315 A CA 2.018 54.004 52.037 -0.086 0.000 0.623 315 A CB -1.218 17.709 19.000 -0.120 0.000 0.826 315 A HN 0.722 nan 8.150 nan 0.000 0.444 316 H N -0.927 118.084 119.070 -0.100 0.000 2.353 316 H HA -0.057 4.507 4.556 0.012 0.000 0.300 316 H C 2.503 177.786 175.328 -0.075 0.000 1.090 316 H CA 0.730 56.729 56.048 -0.082 0.000 1.327 316 H CB -0.010 29.685 29.762 -0.111 0.000 1.383 316 H HN 0.568 nan 8.280 nan 0.000 0.508 317 A N 0.890 123.733 122.820 0.039 0.000 2.019 317 A HA -0.115 4.212 4.320 0.012 0.000 0.219 317 A C 2.071 179.652 177.584 -0.006 0.000 1.164 317 A CA 1.084 53.117 52.037 -0.007 0.000 0.644 317 A CB -0.447 18.528 19.000 -0.042 0.000 0.805 317 A HN 0.320 nan 8.150 nan 0.000 0.449 318 L N -1.138 120.083 121.223 -0.004 0.000 2.611 318 L HA 0.223 4.570 4.340 0.012 0.000 0.229 318 L C 1.510 178.383 176.870 0.005 0.000 1.137 318 L CA 0.409 55.246 54.840 -0.004 0.000 0.901 318 L CB -0.227 41.826 42.059 -0.010 0.000 1.098 318 L HN 0.565 nan 8.230 nan 0.000 0.456 319 G N 0.344 109.152 108.800 0.015 0.000 2.143 319 G HA2 -0.297 3.670 3.960 0.012 0.000 0.248 319 G HA3 -0.297 3.670 3.960 0.012 0.000 0.248 319 G C 0.166 175.078 174.900 0.020 0.000 0.991 319 G CA 0.147 45.252 45.100 0.010 0.000 0.689 319 G HN 0.299 nan 8.290 nan 0.000 0.522 320 M N -0.152 119.476 119.600 0.046 0.000 2.478 320 M HA 0.622 5.109 4.480 0.012 0.000 0.327 320 M C 0.746 177.120 176.300 0.123 0.000 1.187 320 M CA -0.926 54.399 55.300 0.041 0.000 1.022 320 M CB 1.189 33.801 32.600 0.020 0.000 1.629 320 M HN -0.017 nan 8.290 nan 0.000 0.461 321 R N 0.766 121.317 120.500 0.085 0.000 2.553 321 R HA 0.762 5.109 4.340 0.012 0.000 0.263 321 R C -0.929 175.582 176.300 0.350 0.000 1.066 321 R CA -0.714 55.530 56.100 0.240 0.000 1.135 321 R CB 0.740 31.180 30.300 0.232 0.000 1.148 321 R HN 0.507 nan 8.270 nan 0.000 0.558 322 V N 1.786 121.982 119.914 0.470 0.000 2.789 322 V HA 0.559 4.686 4.120 0.012 0.000 0.311 322 V C -0.089 176.214 176.094 0.349 0.000 1.073 322 V CA -0.852 61.667 62.300 0.364 0.000 0.921 322 V CB 1.977 33.855 31.823 0.090 0.000 1.009 322 V HN 0.789 nan 8.190 nan 0.000 0.426 323 M N 3.469 123.196 119.600 0.212 0.000 2.593 323 M HA 0.945 5.432 4.480 0.012 0.000 0.290 323 M C -1.873 174.480 176.300 0.089 0.000 1.244 323 M CA -0.840 54.483 55.300 0.038 0.000 0.857 323 M CB 2.406 34.820 32.600 -0.310 0.000 1.738 323 M HN 0.411 nan 8.290 nan 0.000 0.461 324 V N 1.082 121.042 119.914 0.077 0.000 2.735 324 V HA 0.996 5.123 4.120 0.012 0.000 0.310 324 V C -0.383 175.730 176.094 0.031 0.000 1.061 324 V CA 0.131 62.490 62.300 0.098 0.000 0.913 324 V CB 1.982 33.861 31.823 0.094 0.000 1.005 324 V HN 1.127 nan 8.190 nan 0.000 0.428 325 G N 3.252 112.073 108.800 0.035 0.000 3.211 325 G HA2 0.833 4.800 3.960 0.012 0.000 0.262 325 G HA3 0.833 4.800 3.960 0.012 0.000 0.262 325 G C -0.661 174.248 174.900 0.016 0.000 1.352 325 G CA -0.165 44.944 45.100 0.015 0.000 1.004 325 G HN 1.717 nan 8.290 nan 0.000 0.559 326 C N -2.261 117.048 119.300 0.015 0.000 3.295 326 C HA 0.836 5.303 4.460 0.012 0.000 0.341 326 C C -0.569 174.429 174.990 0.013 0.000 1.418 326 C CA -1.107 57.915 59.018 0.007 0.000 1.240 326 C CB 0.810 28.545 27.740 -0.008 0.000 1.562 326 C HN 0.744 nan 8.230 nan 0.000 0.457 327 M N 1.847 121.444 119.600 -0.005 0.000 2.792 327 M HA 0.486 4.973 4.480 0.012 0.000 0.294 327 M C 0.555 176.811 176.300 -0.073 0.000 1.215 327 M CA -0.112 55.181 55.300 -0.012 0.000 0.883 327 M CB 1.016 33.603 32.600 -0.021 0.000 1.620 327 M HN 1.000 nan 8.290 nan 0.000 0.511 328 T N -0.208 114.257 114.554 -0.148 0.000 2.817 328 T HA 0.403 4.760 4.350 0.012 0.000 0.295 328 T C -0.274 174.377 174.700 -0.083 0.000 0.958 328 T CA -0.200 61.780 62.100 -0.199 0.000 1.157 328 T CB 0.057 68.745 68.868 -0.300 0.000 0.898 328 T HN 0.571 nan 8.240 nan 0.000 0.536 329 E N 1.178 121.351 120.200 -0.044 0.000 2.433 329 E HA 0.482 4.839 4.350 0.012 0.000 0.278 329 E C -0.072 176.552 176.600 0.041 0.000 0.976 329 E CA -1.180 55.224 56.400 0.005 0.000 0.793 329 E CB 1.795 31.493 29.700 -0.003 0.000 1.311 329 E HN 0.822 nan 8.360 nan 0.000 0.460 330 T N -1.865 112.741 114.554 0.087 0.000 2.770 330 T HA 0.146 4.503 4.350 0.012 0.000 0.281 330 T C 0.939 175.699 174.700 0.099 0.000 0.981 330 T CA -0.456 61.726 62.100 0.136 0.000 0.955 330 T CB 1.001 70.011 68.868 0.236 0.000 1.060 330 T HN 0.244 nan 8.240 nan 0.000 0.531 331 S N -0.503 115.280 115.700 0.138 0.000 2.547 331 S HA -0.066 4.411 4.470 0.012 0.000 0.235 331 S C 2.076 176.648 174.600 -0.046 0.000 0.980 331 S CA 0.539 58.781 58.200 0.070 0.000 0.941 331 S CB -1.084 62.182 63.200 0.110 0.000 0.763 331 S HN 0.785 nan 8.310 nan 0.000 0.532 332 C N 2.006 121.226 119.300 -0.133 0.000 2.455 332 C HA 0.001 4.468 4.460 0.012 0.000 0.281 332 C C 2.926 177.811 174.990 -0.174 0.000 1.237 332 C CA 1.079 59.869 59.018 -0.381 0.000 1.726 332 C CB -1.387 26.047 27.740 -0.510 0.000 2.068 332 C HN 0.579 nan 8.230 nan 0.000 0.466 333 A N 0.493 123.257 122.820 -0.093 0.000 1.969 333 A HA 0.006 4.333 4.320 0.012 0.000 0.218 333 A C 2.099 179.653 177.584 -0.051 0.000 1.169 333 A CA 1.744 53.745 52.037 -0.060 0.000 0.635 333 A CB -0.576 18.404 19.000 -0.034 0.000 0.810 333 A HN 0.642 nan 8.150 nan 0.000 0.445 334 I N 0.112 120.658 120.570 -0.041 0.000 2.252 334 I HA -0.146 4.031 4.170 0.012 0.000 0.245 334 I C 2.471 178.555 176.117 -0.055 0.000 1.102 334 I CA 1.630 62.907 61.300 -0.038 0.000 1.385 334 I CB -1.455 36.539 38.000 -0.009 0.000 1.064 334 I HN 0.220 nan 8.210 nan 0.000 0.414 335 S N 1.043 116.711 115.700 -0.053 0.000 2.383 335 S HA -0.053 4.424 4.470 0.012 0.000 0.227 335 S C 2.257 176.829 174.600 -0.047 0.000 1.026 335 S CA 1.117 59.289 58.200 -0.046 0.000 0.981 335 S CB -0.222 62.952 63.200 -0.044 0.000 0.818 335 S HN 0.525 nan 8.310 nan 0.000 0.472 336 A N 1.796 124.581 122.820 -0.059 0.000 1.883 336 A HA 0.038 4.365 4.320 0.012 0.000 0.217 336 A C 2.365 179.931 177.584 -0.031 0.000 1.186 336 A CA 1.801 53.813 52.037 -0.042 0.000 0.624 336 A CB -1.145 17.820 19.000 -0.059 0.000 0.822 336 A HN 0.524 nan 8.150 nan 0.000 0.444 337 A N -0.800 121.961 122.820 -0.099 0.000 1.969 337 A HA -0.016 4.311 4.320 0.012 0.000 0.218 337 A C 2.347 179.559 177.584 -0.620 0.000 1.169 337 A CA 1.846 53.693 52.037 -0.317 0.000 0.635 337 A CB -0.746 18.130 19.000 -0.206 0.000 0.810 337 A HN 0.443 nan 8.150 nan 0.000 0.445 338 S N -0.019 115.507 115.700 -0.289 0.000 2.442 338 S HA -0.137 4.340 4.470 0.012 0.000 0.236 338 S C 1.917 176.435 174.600 -0.136 0.000 1.007 338 S CA 1.014 59.079 58.200 -0.224 0.000 0.965 338 S CB -0.242 62.898 63.200 -0.100 0.000 0.773 338 S HN 0.572 nan 8.310 nan 0.000 0.504 339 Q N 0.540 120.332 119.800 -0.013 0.000 2.234 339 Q HA -0.094 4.253 4.340 0.012 0.000 0.206 339 Q C 1.419 177.673 176.000 0.424 0.000 0.980 339 Q CA 1.012 56.963 55.803 0.247 0.000 0.869 339 Q CB -0.352 28.559 28.738 0.288 0.000 0.912 339 Q HN 0.884 nan 8.270 nan 0.000 0.436 340 F N -1.485 118.641 119.950 0.294 0.000 2.661 340 F HA 0.326 4.859 4.527 0.011 0.000 0.306 340 F C 1.645 177.527 175.800 0.135 0.000 1.094 340 F CA 0.143 58.218 58.000 0.125 0.000 1.254 340 F CB -0.530 38.379 39.000 -0.152 0.000 1.040 340 F HN -0.108 nan 8.300 nan 0.000 0.562 341 S N 0.270 115.917 115.700 -0.089 0.000 2.442 341 S HA -0.041 4.436 4.470 0.012 0.000 0.236 341 S C -0.805 173.845 174.600 0.083 0.000 1.007 341 S CA 0.584 58.760 58.200 -0.039 0.000 0.965 341 S CB -1.675 61.455 63.200 -0.116 0.000 0.773 341 S HN 0.280 nan 8.310 nan 0.000 0.504 342 P HA 0.164 nan 4.420 nan 0.000 0.228 342 P C 1.031 178.440 177.300 0.181 0.000 1.151 342 P CA 1.291 64.459 63.100 0.113 0.000 0.770 342 P CB -0.184 31.583 31.700 0.112 0.000 0.786 343 A N -1.119 121.869 122.820 0.281 0.000 2.308 343 A HA 0.196 4.523 4.320 0.012 0.000 0.217 343 A C 0.909 178.683 177.584 0.315 0.000 1.216 343 A CA 0.082 52.329 52.037 0.350 0.000 0.864 343 A CB -0.539 18.767 19.000 0.509 0.000 0.902 343 A HN 0.146 nan 8.150 nan 0.000 0.499 344 V N -3.085 116.969 119.914 0.233 0.000 2.837 344 V HA 0.522 4.650 4.120 0.012 0.000 0.310 344 V C 0.311 176.451 176.094 0.077 0.000 1.059 344 V CA -0.342 62.070 62.300 0.187 0.000 1.004 344 V CB 1.363 33.285 31.823 0.165 0.000 1.045 344 V HN 0.142 nan 8.190 nan 0.000 0.465 345 D N 0.768 121.197 120.400 0.047 0.000 2.216 345 D HA 0.252 4.899 4.640 0.012 0.000 0.208 345 D C -0.163 175.780 176.300 -0.595 0.000 0.960 345 D CA 1.462 55.336 54.000 -0.210 0.000 0.861 345 D CB 0.077 40.848 40.800 -0.047 0.000 0.985 345 D HN 0.543 nan 8.370 nan 0.000 0.493 346 F N -0.482 119.429 119.950 -0.066 0.000 2.599 346 F HA 0.684 5.218 4.527 0.012 0.000 0.311 346 F C -0.552 175.186 175.800 -0.104 0.000 1.076 346 F CA -1.388 56.536 58.000 -0.126 0.000 0.937 346 F CB 2.034 40.857 39.000 -0.295 0.000 1.282 346 F HN -0.292 nan 8.300 nan 0.000 0.460 347 A N 1.305 124.199 122.820 0.124 0.000 2.427 347 A HA 0.581 4.908 4.320 0.012 0.000 0.298 347 A C -1.894 175.719 177.584 0.049 0.000 1.036 347 A CA -0.547 51.522 52.037 0.053 0.000 0.701 347 A CB 1.409 20.423 19.000 0.023 0.000 1.250 347 A HN 0.668 nan 8.150 nan 0.000 0.412 348 D N 2.526 122.937 120.400 0.018 0.000 2.460 348 D HA 0.485 5.132 4.640 0.012 0.000 0.268 348 D C -0.890 175.417 176.300 0.011 0.000 1.153 348 D CA 0.111 54.117 54.000 0.010 0.000 0.929 348 D CB 0.177 40.969 40.800 -0.014 0.000 1.015 348 D HN 0.339 nan 8.370 nan 0.000 0.502 349 L N 3.175 124.415 121.223 0.028 0.000 2.784 349 L HA 0.327 4.674 4.340 0.012 0.000 0.241 349 L C 0.088 176.995 176.870 0.061 0.000 1.352 349 L CA -0.271 54.582 54.840 0.021 0.000 0.911 349 L CB 0.713 42.768 42.059 -0.006 0.000 1.227 349 L HN 0.243 nan 8.230 nan 0.000 0.501 350 D N -1.378 119.063 120.400 0.068 0.000 2.479 350 D HA 0.043 4.690 4.640 0.012 0.000 0.218 350 D C 1.549 177.893 176.300 0.073 0.000 1.177 350 D CA 0.132 54.208 54.000 0.127 0.000 0.830 350 D CB 0.479 41.396 40.800 0.195 0.000 1.014 350 D HN 0.237 nan 8.370 nan 0.000 0.503 351 G N 2.403 111.211 108.800 0.014 0.000 2.505 351 G HA2 -0.381 3.587 3.960 0.012 0.000 0.220 351 G HA3 -0.381 3.587 3.960 0.012 0.000 0.220 351 G C 1.462 176.352 174.900 -0.016 0.000 1.145 351 G CA 1.274 46.353 45.100 -0.035 0.000 0.761 351 G HN 0.495 nan 8.290 nan 0.000 0.571 352 N N 0.983 119.700 118.700 0.029 0.000 2.396 352 N HA -0.024 4.723 4.740 0.012 0.000 0.180 352 N C 2.086 177.634 175.510 0.064 0.000 1.028 352 N CA 0.697 53.775 53.050 0.046 0.000 0.893 352 N CB -0.499 38.025 38.487 0.061 0.000 0.967 352 N HN 0.400 nan 8.380 nan 0.000 0.440 353 L N 0.276 121.561 121.223 0.103 0.000 2.376 353 L HA 0.087 4.434 4.340 0.012 0.000 0.219 353 L C 1.892 178.847 176.870 0.142 0.000 1.133 353 L CA 0.453 55.386 54.840 0.154 0.000 0.816 353 L CB -0.255 41.969 42.059 0.275 0.000 0.933 353 L HN 0.078 nan 8.230 nan 0.000 0.449 354 L N 0.284 121.546 121.223 0.063 0.000 2.567 354 L HA 0.193 4.540 4.340 0.012 0.000 0.225 354 L C 0.844 177.686 176.870 -0.047 0.000 1.119 354 L CA 0.040 54.878 54.840 -0.003 0.000 0.871 354 L CB -0.078 41.890 42.059 -0.152 0.000 1.036 354 L HN 0.249 nan 8.230 nan 0.000 0.459 355 I N -3.929 116.627 120.570 -0.024 0.000 2.750 355 I HA 0.367 4.544 4.170 0.012 0.000 0.308 355 I C 1.011 177.121 176.117 -0.011 0.000 1.016 355 I CA -0.514 60.768 61.300 -0.030 0.000 1.098 355 I CB 1.982 39.975 38.000 -0.011 0.000 1.279 355 I HN -0.085 nan 8.210 nan 0.000 0.454 356 S N 1.045 116.730 115.700 -0.025 0.000 2.524 356 S HA 0.082 4.559 4.470 0.012 0.000 0.215 356 S C 0.525 175.129 174.600 0.007 0.000 0.986 356 S CA -0.096 58.093 58.200 -0.018 0.000 0.911 356 S CB -0.589 62.584 63.200 -0.045 0.000 0.805 356 S HN 0.864 nan 8.310 nan 0.000 0.501 357 N N 1.178 119.896 118.700 0.030 0.000 2.644 357 N HA 0.191 4.938 4.740 0.012 0.000 0.313 357 N C -1.261 174.351 175.510 0.169 0.000 1.863 357 N CA -0.413 52.687 53.050 0.083 0.000 0.918 357 N CB 0.015 38.531 38.487 0.048 0.000 1.320 357 N HN 0.084 nan 8.380 nan 0.000 0.490 358 D N 0.994 121.456 120.400 0.104 0.000 2.414 358 D HA 0.112 4.759 4.640 0.012 0.000 0.242 358 D C 0.704 177.014 176.300 0.017 0.000 1.129 358 D CA 0.081 54.140 54.000 0.099 0.000 0.885 358 D CB 1.149 41.995 40.800 0.076 0.000 1.198 358 D HN 0.283 nan 8.370 nan 0.000 0.437 359 R N 1.913 122.355 120.500 -0.097 0.000 2.365 359 R HA 0.193 4.540 4.340 0.012 0.000 0.223 359 R C -0.214 175.648 176.300 -0.730 0.000 0.899 359 R CA -0.054 55.767 56.100 -0.466 0.000 1.059 359 R CB 0.507 30.307 30.300 -0.832 0.000 1.086 359 R HN 0.284 nan 8.270 nan 0.000 0.522 360 F N 0.242 120.133 119.950 -0.098 0.000 2.603 360 F HA 0.397 4.931 4.527 0.011 0.000 0.317 360 F C -0.169 175.596 175.800 -0.058 0.000 1.066 360 F CA -1.192 56.744 58.000 -0.107 0.000 0.941 360 F CB 1.634 40.556 39.000 -0.129 0.000 1.291 360 F HN -0.387 nan 8.300 nan 0.000 0.472 361 K N 0.882 121.377 120.400 0.158 0.000 2.367 361 K HA 0.706 5.033 4.320 0.012 0.000 0.263 361 K C -0.332 176.321 176.600 0.088 0.000 1.000 361 K CA -0.251 56.089 56.287 0.088 0.000 0.891 361 K CB 1.042 33.570 32.500 0.048 0.000 1.117 361 K HN 0.873 nan 8.250 nan 0.000 0.443 362 G N 2.048 110.888 108.800 0.066 0.000 3.366 362 G HA2 0.266 4.233 3.960 0.012 0.000 0.179 362 G HA3 0.266 4.233 3.960 0.012 0.000 0.179 362 G C -0.402 174.515 174.900 0.027 0.000 1.143 362 G CA -0.147 44.977 45.100 0.040 0.000 0.810 362 G HN 0.509 nan 8.290 nan 0.000 0.697 363 V N -0.470 119.454 119.914 0.016 0.000 2.763 363 V HA 0.480 4.607 4.120 0.012 0.000 0.306 363 V C -0.475 175.626 176.094 0.012 0.000 1.059 363 V CA -0.254 62.051 62.300 0.007 0.000 1.138 363 V CB 0.966 32.786 31.823 -0.005 0.000 0.940 363 V HN 0.510 nan 8.190 nan 0.000 0.489 364 E N 2.531 122.733 120.200 0.003 0.000 2.320 364 E HA 0.622 4.980 4.350 0.012 0.000 0.264 364 E C -1.167 175.430 176.600 -0.007 0.000 0.923 364 E CA -0.875 55.526 56.400 0.001 0.000 0.796 364 E CB 2.356 32.050 29.700 -0.010 0.000 1.262 364 E HN 0.604 nan 8.360 nan 0.000 0.428 365 V N 1.565 121.470 119.914 -0.016 0.000 2.350 365 V HA 0.319 4.446 4.120 0.012 0.000 0.276 365 V C -0.323 175.715 176.094 -0.093 0.000 1.028 365 V CA -0.624 61.653 62.300 -0.038 0.000 0.860 365 V CB 1.327 33.130 31.823 -0.033 0.000 0.990 365 V HN 0.323 nan 8.190 nan 0.000 0.453 366 V N 4.986 124.851 119.914 -0.082 0.000 2.531 366 V HA 0.503 4.630 4.120 0.012 0.000 0.301 366 V C 0.340 176.379 176.094 -0.091 0.000 1.034 366 V CA -0.896 61.351 62.300 -0.089 0.000 0.865 366 V CB 1.696 33.482 31.823 -0.061 0.000 0.995 366 V HN 0.936 nan 8.190 nan 0.000 0.424 367 N N 3.567 122.200 118.700 -0.111 0.000 2.725 367 N HA -0.224 4.524 4.740 0.012 0.000 0.249 367 N C 1.233 176.688 175.510 -0.091 0.000 1.103 367 N CA 1.473 54.467 53.050 -0.093 0.000 0.707 367 N CB -0.974 37.478 38.487 -0.058 0.000 1.043 367 N HN 1.633 nan 8.380 nan 0.000 0.553 368 G N -1.170 107.537 108.800 -0.154 0.000 2.189 368 G HA2 -0.370 3.597 3.960 0.012 0.000 0.267 368 G HA3 -0.370 3.597 3.960 0.012 0.000 0.267 368 G C 0.041 174.948 174.900 0.012 0.000 0.975 368 G CA 1.141 46.178 45.100 -0.106 0.000 0.644 368 G HN 0.548 nan 8.290 nan 0.000 0.537 369 K N 0.216 120.606 120.400 -0.017 0.000 2.138 369 K HA 0.583 4.910 4.320 0.012 0.000 0.263 369 K C 0.566 177.166 176.600 -0.000 0.000 0.965 369 K CA -1.167 55.122 56.287 0.004 0.000 0.868 369 K CB 1.539 34.029 32.500 -0.016 0.000 1.083 369 K HN 0.016 nan 8.250 nan 0.000 0.443 370 I N 2.598 123.174 120.570 0.010 0.000 2.683 370 I HA -0.017 4.160 4.170 0.012 0.000 0.286 370 I C 0.150 176.247 176.117 -0.033 0.000 1.175 370 I CA 0.741 62.040 61.300 -0.003 0.000 1.429 370 I CB 0.404 38.397 38.000 -0.011 0.000 1.371 370 I HN 0.591 nan 8.210 nan 0.000 0.569 371 T N 7.861 122.394 114.554 -0.035 0.000 2.864 371 T HA 0.481 4.838 4.350 0.012 0.000 0.299 371 T C 0.075 174.743 174.700 -0.055 0.000 1.011 371 T CA -0.536 61.532 62.100 -0.053 0.000 0.975 371 T CB 1.001 69.844 68.868 -0.043 0.000 0.962 371 T HN 0.238 nan 8.240 nan 0.000 0.448 372 L N 4.328 125.494 121.223 -0.096 0.000 2.349 372 L HA 0.410 4.757 4.340 0.012 0.000 0.275 372 L C 0.895 177.745 176.870 -0.034 0.000 1.115 372 L CA -0.772 54.019 54.840 -0.081 0.000 0.820 372 L CB 0.542 42.471 42.059 -0.216 0.000 1.135 372 L HN 0.679 nan 8.230 nan 0.000 0.445 373 N N 0.163 118.883 118.700 0.034 0.000 2.476 373 N HA 0.157 4.904 4.740 0.012 0.000 0.287 373 N C -0.291 175.295 175.510 0.126 0.000 1.262 373 N CA -0.696 52.387 53.050 0.055 0.000 0.980 373 N CB 0.545 39.059 38.487 0.044 0.000 1.163 373 N HN 0.367 nan 8.380 nan 0.000 0.592 374 D N -0.787 119.674 120.400 0.101 0.000 2.342 374 D HA 0.162 4.810 4.640 0.012 0.000 0.221 374 D C -0.079 176.254 176.300 0.056 0.000 1.101 374 D CA -0.026 54.040 54.000 0.111 0.000 0.837 374 D CB -0.048 40.797 40.800 0.076 0.000 0.938 374 D HN 0.363 nan 8.370 nan 0.000 0.508 375 L N 1.767 123.023 121.223 0.056 0.000 2.456 375 L HA 0.152 4.499 4.340 0.012 0.000 0.272 375 L C -1.937 174.936 176.870 0.006 0.000 1.189 375 L CA -1.378 53.481 54.840 0.032 0.000 0.846 375 L CB 0.194 42.280 42.059 0.045 0.000 1.111 375 L HN -0.280 nan 8.230 nan 0.000 0.475 376 P HA 0.164 nan 4.420 nan 0.000 0.273 376 P C 0.444 177.726 177.300 -0.029 0.000 1.250 376 P CA 0.413 63.472 63.100 -0.068 0.000 0.793 376 P CB 0.681 32.344 31.700 -0.062 0.000 1.011 377 G N 1.228 109.992 108.800 -0.059 0.000 2.561 377 G HA2 -0.316 3.651 3.960 0.012 0.000 0.289 377 G HA3 -0.316 3.651 3.960 0.012 0.000 0.289 377 G C 0.833 175.841 174.900 0.180 0.000 1.169 377 G CA 0.373 45.531 45.100 0.097 0.000 0.980 377 G HN 0.666 nan 8.290 nan 0.000 0.550 378 I N -0.216 120.428 120.570 0.122 0.000 3.684 378 I HA 0.497 4.674 4.170 0.012 0.000 0.304 378 I C 1.569 177.711 176.117 0.042 0.000 1.278 378 I CA 0.981 62.323 61.300 0.069 0.000 1.272 378 I CB -0.308 37.687 38.000 -0.008 0.000 1.029 378 I HN 2.287 nan 8.210 nan 0.000 0.458 379 G N 2.340 111.168 108.800 0.047 0.000 2.248 379 G HA2 -0.164 3.803 3.960 0.012 0.000 0.263 379 G HA3 -0.164 3.803 3.960 0.012 0.000 0.263 379 G C -0.025 174.892 174.900 0.029 0.000 1.082 379 G CA 0.196 45.325 45.100 0.047 0.000 0.863 379 G HN 0.875 nan 8.290 nan 0.000 0.495 380 V N -3.035 116.888 119.914 0.016 0.000 3.001 380 V HA 0.933 5.060 4.120 0.012 0.000 0.314 380 V C 0.074 176.221 176.094 0.089 0.000 1.099 380 V CA -1.203 61.108 62.300 0.018 0.000 0.989 380 V CB 2.332 34.071 31.823 -0.139 0.000 1.040 380 V HN 0.713 nan 8.190 nan 0.000 0.434 381 M N 2.995 122.674 119.600 0.131 0.000 2.321 381 M HA 0.532 5.019 4.480 0.012 0.000 0.315 381 M C -0.305 176.086 176.300 0.153 0.000 1.052 381 M CA -0.608 54.767 55.300 0.124 0.000 0.936 381 M CB 1.770 34.413 32.600 0.073 0.000 1.639 381 M HN 1.027 nan 8.290 nan 0.000 0.433 382 K N 0.000 120.439 120.400 0.065 0.000 2.780 382 K HA 0.000 4.327 4.320 0.012 0.000 0.191 382 K CA 0.000 56.173 56.287 -0.190 0.000 0.838 382 K CB 0.000 32.316 32.500 -0.306 0.000 1.064 382 K HN 0.000 nan 8.250 nan 0.000 0.543