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 1qzt_1_B DATA FIRST_RESID 2 DATA SEQUENCE VTFLEKISER AKKLNKTIAL PETEDIRTLQ AAAKILERGI ADIVLVGNEA DATA SEQUENCE DIKALAGDLD LSKAKIVDPK TYEKKDEYIN AFYELRKHKG ITLENAAEIM DATA SEQUENCE SDYVYFAVMM AKLGEVDGVV SGAAHSSSDT LRPAVQIVKT AKGAALASAF DATA SEQUENCE FIISVPDCEY GSDGTFLFAD SGMVEMPSVE DVANIAVISA KTFELLVQDV DATA SEQUENCE PKVAMLSYST KGSAKSKLTE ATIASTKLAQ ELAPDIAIDG ELQVDAAIVP DATA SEQUENCE KVAASKAPGS PVAGKANVFI FPDLNCGNIA YKIAQRLAKA EAYGPITQGL DATA SEQUENCE AKPINDLSRG CSDEDIVGAV AITCVQAAAQ D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.139 176.094 0.076 0.000 1.182 2 V CA 0.000 62.327 62.300 0.044 0.000 1.235 2 V CB 0.000 31.838 31.823 0.025 0.000 1.184 3 T N 3.328 117.927 114.554 0.074 0.000 2.870 3 T HA 0.229 4.579 4.350 -0.000 0.000 0.300 3 T C 0.695 175.467 174.700 0.120 0.000 0.989 3 T CA 0.335 62.508 62.100 0.122 0.000 1.139 3 T CB 0.262 69.192 68.868 0.103 0.000 0.920 3 T HN 0.607 nan 8.240 nan 0.000 0.537 4 F N 3.991 123.984 119.950 0.072 0.000 2.171 4 F HA -0.081 4.446 4.527 -0.000 0.000 0.300 4 F C 1.859 177.580 175.800 -0.131 0.000 1.090 4 F CA 1.109 59.106 58.000 -0.005 0.000 1.293 4 F CB -0.288 38.754 39.000 0.071 0.000 1.013 4 F HN 0.512 nan 8.300 nan 0.000 0.486 5 L N 0.827 122.000 121.223 -0.082 0.000 2.051 5 L HA -0.272 4.068 4.340 -0.000 0.000 0.214 5 L C 2.203 178.947 176.870 -0.209 0.000 1.076 5 L CA 2.094 56.816 54.840 -0.198 0.000 0.758 5 L CB -0.889 41.194 42.059 0.039 0.000 0.890 5 L HN 0.247 nan 8.230 nan 0.000 0.433 6 E N -1.097 119.021 120.200 -0.137 0.000 2.047 6 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 6 E C 2.176 178.662 176.600 -0.190 0.000 0.987 6 E CA 1.261 57.588 56.400 -0.122 0.000 0.799 6 E CB -0.038 29.622 29.700 -0.066 0.000 0.752 6 E HN 0.475 nan 8.360 nan 0.000 0.449 7 K N 0.393 120.635 120.400 -0.263 0.000 2.001 7 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 7 K C 2.170 178.531 176.600 -0.398 0.000 1.048 7 K CA 0.938 57.043 56.287 -0.304 0.000 0.932 7 K CB -0.197 32.114 32.500 -0.314 0.000 0.715 7 K HN 0.055 nan 8.250 nan 0.000 0.437 8 I N 1.273 121.446 120.570 -0.662 0.000 2.756 8 I HA -0.166 4.004 4.170 -0.000 0.000 0.262 8 I C 1.564 177.484 176.117 -0.330 0.000 1.225 8 I CA 1.306 62.257 61.300 -0.582 0.000 1.472 8 I CB -0.006 37.454 38.000 -0.900 0.000 1.094 8 I HN -0.023 nan 8.210 nan 0.000 0.454 9 S N -0.133 115.398 115.700 -0.281 0.000 2.446 9 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 9 S C 1.759 176.278 174.600 -0.134 0.000 1.016 9 S CA 0.546 58.643 58.200 -0.172 0.000 0.943 9 S CB -0.060 63.057 63.200 -0.137 0.000 0.786 9 S HN 0.398 nan 8.310 nan 0.000 0.508 10 E N 1.984 122.096 120.200 -0.147 0.000 2.008 10 E HA 0.027 4.377 4.350 -0.000 0.000 0.191 10 E C 2.214 178.753 176.600 -0.102 0.000 0.986 10 E CA 1.156 57.490 56.400 -0.111 0.000 0.807 10 E CB -0.174 29.459 29.700 -0.110 0.000 0.766 10 E HN 0.314 nan 8.360 nan 0.000 0.450 11 R N 0.163 120.590 120.500 -0.121 0.000 2.117 11 R HA -0.100 4.240 4.340 -0.000 0.000 0.243 11 R C 2.276 178.526 176.300 -0.082 0.000 1.143 11 R CA 1.327 57.369 56.100 -0.097 0.000 0.968 11 R CB -0.488 29.748 30.300 -0.107 0.000 0.863 11 R HN 0.157 nan 8.270 nan 0.000 0.444 12 A N 1.480 124.242 122.820 -0.096 0.000 1.972 12 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 12 A C 1.859 179.408 177.584 -0.058 0.000 1.169 12 A CA 1.376 53.368 52.037 -0.075 0.000 0.635 12 A CB -0.268 18.680 19.000 -0.086 0.000 0.810 12 A HN 0.230 nan 8.150 nan 0.000 0.446 13 K N -0.121 120.243 120.400 -0.061 0.000 2.026 13 K HA -0.149 4.171 4.320 -0.000 0.000 0.208 13 K C 1.954 178.531 176.600 -0.038 0.000 1.048 13 K CA 1.759 58.018 56.287 -0.047 0.000 0.929 13 K CB -0.201 32.270 32.500 -0.047 0.000 0.713 13 K HN 0.434 nan 8.250 nan 0.000 0.439 14 K N 0.593 120.968 120.400 -0.041 0.000 2.283 14 K HA -0.026 4.294 4.320 -0.000 0.000 0.202 14 K C 0.709 177.292 176.600 -0.029 0.000 1.048 14 K CA 0.501 56.768 56.287 -0.034 0.000 0.948 14 K CB -0.108 32.371 32.500 -0.036 0.000 0.742 14 K HN 0.050 nan 8.250 nan 0.000 0.458 15 L N 1.250 122.454 121.223 -0.032 0.000 2.439 15 L HA 0.117 4.457 4.340 -0.000 0.000 0.261 15 L C 0.339 177.196 176.870 -0.022 0.000 1.153 15 L CA -0.476 54.349 54.840 -0.026 0.000 0.808 15 L CB 0.503 42.545 42.059 -0.028 0.000 1.126 15 L HN 0.035 nan 8.230 nan 0.000 0.460 16 N N 1.524 120.214 118.700 -0.016 0.000 2.818 16 N HA 0.195 4.935 4.740 -0.000 0.000 0.301 16 N C -1.000 174.505 175.510 -0.009 0.000 1.821 16 N CA -0.331 52.712 53.050 -0.013 0.000 0.930 16 N CB 0.752 39.234 38.487 -0.009 0.000 1.263 16 N HN 0.409 nan 8.380 nan 0.000 0.487 17 K N 0.496 120.889 120.400 -0.011 0.000 2.123 17 K HA 0.471 4.791 4.320 -0.000 0.000 0.248 17 K C 0.174 176.771 176.600 -0.006 0.000 0.969 17 K CA -0.370 55.913 56.287 -0.008 0.000 0.882 17 K CB 1.455 33.949 32.500 -0.011 0.000 1.080 17 K HN -0.052 nan 8.250 nan 0.000 0.441 18 T N 2.311 116.864 114.554 -0.001 0.000 2.779 18 T HA 0.467 4.817 4.350 -0.000 0.000 0.280 18 T C -0.102 174.598 174.700 -0.000 0.000 0.987 18 T CA -0.623 61.478 62.100 0.002 0.000 0.966 18 T CB 0.607 69.481 68.868 0.010 0.000 0.933 18 T HN 0.191 nan 8.240 nan 0.000 0.442 19 I N 2.676 123.244 120.570 -0.003 0.000 2.441 19 I HA 0.607 4.777 4.170 -0.000 0.000 0.295 19 I C 0.497 176.612 176.117 -0.003 0.000 0.994 19 I CA -1.327 59.969 61.300 -0.006 0.000 1.144 19 I CB 1.341 39.334 38.000 -0.011 0.000 1.314 19 I HN 0.664 nan 8.210 nan 0.000 0.445 20 A N 7.161 129.981 122.820 -0.001 0.000 2.327 20 A HA 0.758 5.078 4.320 -0.000 0.000 0.283 20 A C -0.504 177.079 177.584 -0.001 0.000 1.127 20 A CA -0.403 51.635 52.037 0.002 0.000 0.810 20 A CB 0.551 19.560 19.000 0.014 0.000 1.066 20 A HN 0.688 nan 8.150 nan 0.000 0.492 21 L N 4.342 125.563 121.223 -0.003 0.000 2.401 21 L HA 0.328 4.668 4.340 -0.000 0.000 0.263 21 L C -1.703 175.170 176.870 0.006 0.000 1.004 21 L CA -1.473 53.368 54.840 0.002 0.000 0.881 21 L CB 2.398 44.457 42.059 -0.000 0.000 1.219 21 L HN 0.614 nan 8.230 nan 0.000 0.441 22 P HA -0.069 nan 4.420 nan 0.000 0.231 22 P C 0.219 177.601 177.300 0.137 0.000 1.168 22 P CA 0.624 63.768 63.100 0.072 0.000 0.779 22 P CB 0.408 32.171 31.700 0.106 0.000 0.844 23 E N 0.507 120.782 120.200 0.126 0.000 2.148 23 E HA 0.068 4.418 4.350 -0.000 0.000 0.308 23 E C 0.667 177.333 176.600 0.110 0.000 1.278 23 E CA -0.010 56.496 56.400 0.176 0.000 1.368 23 E CB -0.293 29.512 29.700 0.175 0.000 1.229 23 E HN 0.284 nan 8.360 nan 0.000 0.494 24 T N -2.051 112.555 114.554 0.086 0.000 3.113 24 T HA -0.022 4.328 4.350 -0.000 0.000 0.256 24 T C 1.094 175.821 174.700 0.044 0.000 1.131 24 T CA 0.262 62.373 62.100 0.018 0.000 1.074 24 T CB 0.079 68.894 68.868 -0.087 0.000 0.944 24 T HN 0.248 nan 8.240 nan 0.000 0.516 25 E N 1.114 121.373 120.200 0.098 0.000 2.463 25 E HA 0.105 4.455 4.350 -0.000 0.000 0.193 25 E C -0.134 176.499 176.600 0.055 0.000 1.041 25 E CA -0.113 56.336 56.400 0.083 0.000 0.879 25 E CB 0.311 30.082 29.700 0.118 0.000 0.997 25 E HN 0.446 nan 8.360 nan 0.000 0.478 26 D N 0.861 121.294 120.400 0.054 0.000 2.425 26 D HA 0.121 4.761 4.640 -0.000 0.000 0.240 26 D C 1.315 177.635 176.300 0.033 0.000 1.080 26 D CA -0.377 53.647 54.000 0.041 0.000 0.836 26 D CB 1.206 42.036 40.800 0.050 0.000 1.125 26 D HN -0.041 nan 8.370 nan 0.000 0.525 27 I N 2.513 123.098 120.570 0.025 0.000 2.185 27 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 27 I C 2.290 178.420 176.117 0.022 0.000 1.088 27 I CA 0.909 62.221 61.300 0.020 0.000 1.347 27 I CB -0.377 37.633 38.000 0.016 0.000 1.041 27 I HN 0.239 nan 8.210 nan 0.000 0.415 28 R N 0.693 121.209 120.500 0.026 0.000 2.127 28 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 28 R C 2.406 178.724 176.300 0.029 0.000 1.134 28 R CA 2.050 58.167 56.100 0.029 0.000 0.975 28 R CB -0.713 29.608 30.300 0.034 0.000 0.865 28 R HN 0.475 nan 8.270 nan 0.000 0.447 29 T N 1.388 115.961 114.554 0.031 0.000 2.737 29 T HA -0.074 4.276 4.350 -0.000 0.000 0.265 29 T C 1.859 176.569 174.700 0.017 0.000 1.038 29 T CA 1.042 63.158 62.100 0.028 0.000 1.144 29 T CB -0.115 68.774 68.868 0.035 0.000 0.866 29 T HN 0.143 nan 8.240 nan 0.000 0.434 30 L N 0.668 121.899 121.223 0.013 0.000 2.093 30 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 30 L C 2.874 179.748 176.870 0.007 0.000 1.085 30 L CA 1.289 56.132 54.840 0.005 0.000 0.755 30 L CB -0.635 41.426 42.059 0.003 0.000 0.904 30 L HN 0.315 nan 8.230 nan 0.000 0.435 31 Q N -0.090 119.717 119.800 0.012 0.000 2.079 31 Q HA -0.156 4.184 4.340 -0.000 0.000 0.200 31 Q C 2.481 178.489 176.000 0.014 0.000 0.974 31 Q CA 1.567 57.378 55.803 0.013 0.000 0.840 31 Q CB -0.223 28.524 28.738 0.016 0.000 0.898 31 Q HN 0.551 nan 8.270 nan 0.000 0.430 32 A N 1.134 123.964 122.820 0.018 0.000 1.898 32 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 32 A C 2.321 179.911 177.584 0.010 0.000 1.181 32 A CA 1.461 53.509 52.037 0.019 0.000 0.620 32 A CB -0.852 18.163 19.000 0.025 0.000 0.819 32 A HN 0.389 nan 8.150 nan 0.000 0.442 33 A N 0.139 122.963 122.820 0.007 0.000 1.892 33 A HA 0.030 4.350 4.320 -0.000 0.000 0.218 33 A C 2.544 180.127 177.584 -0.001 0.000 1.188 33 A CA 2.582 54.619 52.037 0.000 0.000 0.631 33 A CB -1.210 17.788 19.000 -0.004 0.000 0.822 33 A HN 1.157 nan 8.150 nan 0.000 0.447 34 A N -0.250 122.570 122.820 0.000 0.000 1.883 34 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 34 A C 2.124 179.708 177.584 -0.000 0.000 1.186 34 A CA 1.999 54.035 52.037 -0.000 0.000 0.624 34 A CB -0.514 18.486 19.000 0.001 0.000 0.822 34 A HN 0.590 nan 8.150 nan 0.000 0.444 35 K N -0.643 119.759 120.400 0.003 0.000 2.097 35 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 35 K C 1.852 178.450 176.600 -0.003 0.000 1.049 35 K CA 1.413 57.702 56.287 0.002 0.000 0.933 35 K CB -0.381 32.124 32.500 0.009 0.000 0.717 35 K HN 0.538 nan 8.250 nan 0.000 0.442 36 I N 1.333 121.901 120.570 -0.004 0.000 2.113 36 I HA -0.316 3.854 4.170 -0.000 0.000 0.238 36 I C 2.278 178.388 176.117 -0.012 0.000 1.070 36 I CA 1.369 62.663 61.300 -0.010 0.000 1.332 36 I CB -0.316 37.679 38.000 -0.009 0.000 1.044 36 I HN 0.088 nan 8.210 nan 0.000 0.402 37 L N 0.150 121.368 121.223 -0.009 0.000 2.079 37 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 37 L C 2.686 179.551 176.870 -0.009 0.000 1.081 37 L CA 1.308 56.143 54.840 -0.009 0.000 0.752 37 L CB -0.676 41.379 42.059 -0.007 0.000 0.896 37 L HN 0.362 nan 8.230 nan 0.000 0.433 38 E N 0.794 120.989 120.200 -0.008 0.000 2.072 38 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 38 E C 2.140 178.734 176.600 -0.011 0.000 0.985 38 E CA 1.090 57.486 56.400 -0.008 0.000 0.801 38 E CB 0.112 29.809 29.700 -0.005 0.000 0.750 38 E HN 0.446 nan 8.360 nan 0.000 0.452 39 R N -0.780 119.713 120.500 -0.013 0.000 2.307 39 R HA 0.027 4.366 4.340 -0.000 0.000 0.199 39 R C 1.332 177.619 176.300 -0.022 0.000 1.000 39 R CA 0.643 56.732 56.100 -0.018 0.000 1.023 39 R CB 0.072 30.360 30.300 -0.020 0.000 0.908 39 R HN 0.315 nan 8.270 nan 0.000 0.473 40 G N 1.373 110.161 108.800 -0.020 0.000 2.143 40 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 40 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 40 G C 0.789 175.673 174.900 -0.027 0.000 0.991 40 G CA 0.267 45.354 45.100 -0.021 0.000 0.689 40 G HN 0.335 nan 8.290 nan 0.000 0.522 41 I N 0.194 120.746 120.570 -0.030 0.000 2.226 41 I HA 0.219 4.389 4.170 -0.000 0.000 0.245 41 I C 1.590 177.687 176.117 -0.033 0.000 1.100 41 I CA 1.740 63.017 61.300 -0.038 0.000 1.374 41 I CB -0.200 37.775 38.000 -0.042 0.000 1.057 41 I HN 0.700 nan 8.210 nan 0.000 0.413 42 A N -0.377 122.429 122.820 -0.024 0.000 2.586 42 A HA 0.447 4.767 4.320 -0.000 0.000 0.291 42 A C -1.626 175.950 177.584 -0.013 0.000 1.062 42 A CA -0.792 51.234 52.037 -0.019 0.000 0.666 42 A CB 0.657 19.645 19.000 -0.020 0.000 1.281 42 A HN 0.008 nan 8.150 nan 0.000 0.421 43 D N 0.067 120.462 120.400 -0.009 0.000 2.313 43 D HA 0.609 5.248 4.640 -0.000 0.000 0.247 43 D C -0.406 175.891 176.300 -0.004 0.000 1.094 43 D CA 0.592 54.589 54.000 -0.005 0.000 0.925 43 D CB 0.902 41.702 40.800 0.001 0.000 1.188 43 D HN 0.437 nan 8.370 nan 0.000 0.430 44 I N 0.987 121.555 120.570 -0.004 0.000 2.608 44 I HA 0.293 4.463 4.170 -0.000 0.000 0.295 44 I C -0.946 175.167 176.117 -0.007 0.000 1.049 44 I CA -1.030 60.267 61.300 -0.006 0.000 1.063 44 I CB 2.161 40.156 38.000 -0.009 0.000 1.248 44 I HN -0.019 nan 8.210 nan 0.000 0.424 45 V N 6.859 126.767 119.914 -0.009 0.000 2.384 45 V HA 0.399 4.519 4.120 -0.000 0.000 0.287 45 V C -0.121 175.953 176.094 -0.034 0.000 1.020 45 V CA -0.556 61.733 62.300 -0.019 0.000 0.850 45 V CB 1.544 33.360 31.823 -0.011 0.000 0.987 45 V HN 0.431 nan 8.190 nan 0.000 0.436 46 L N 5.667 126.858 121.223 -0.053 0.000 2.264 46 L HA 0.526 4.866 4.340 -0.000 0.000 0.289 46 L C -0.393 176.396 176.870 -0.135 0.000 1.044 46 L CA -0.625 54.169 54.840 -0.077 0.000 0.807 46 L CB 1.551 43.565 42.059 -0.074 0.000 1.192 46 L HN 0.366 nan 8.230 nan 0.000 0.425 47 V N 3.003 122.821 119.914 -0.160 0.000 2.333 47 V HA 0.886 5.006 4.120 -0.000 0.000 0.274 47 V C 0.586 176.330 176.094 -0.582 0.000 1.028 47 V CA -0.126 62.014 62.300 -0.268 0.000 0.851 47 V CB 0.502 32.259 31.823 -0.110 0.000 1.000 47 V HN 1.022 nan 8.190 nan 0.000 0.456 48 G N 4.067 112.437 108.800 -0.718 0.000 2.323 48 G HA2 0.185 4.145 3.960 -0.000 0.000 0.291 48 G HA3 0.185 4.145 3.960 -0.000 0.000 0.291 48 G C -1.452 173.156 174.900 -0.487 0.000 1.278 48 G CA -0.927 43.540 45.100 -1.055 0.000 0.860 48 G HN 0.619 nan 8.290 nan 0.000 0.504 49 N N 0.314 118.840 118.700 -0.291 0.000 2.458 49 N HA 0.311 5.051 4.740 -0.000 0.000 0.270 49 N C 1.423 176.871 175.510 -0.103 0.000 1.102 49 N CA 0.472 53.452 53.050 -0.118 0.000 0.967 49 N CB 1.431 39.906 38.487 -0.020 0.000 1.078 49 N HN 0.698 nan 8.380 nan 0.000 0.471 50 E N 3.506 123.657 120.200 -0.082 0.000 2.107 50 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 50 E C 1.405 177.981 176.600 -0.041 0.000 0.982 50 E CA 0.994 57.356 56.400 -0.063 0.000 0.809 50 E CB -0.181 29.488 29.700 -0.051 0.000 0.756 50 E HN 0.561 nan 8.360 nan 0.000 0.459 51 A N 1.841 124.642 122.820 -0.030 0.000 1.877 51 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 51 A C 2.149 179.724 177.584 -0.015 0.000 1.186 51 A CA 1.826 53.852 52.037 -0.018 0.000 0.620 51 A CB -0.842 18.151 19.000 -0.012 0.000 0.822 51 A HN 0.355 nan 8.150 nan 0.000 0.443 52 D N -0.048 120.343 120.400 -0.014 0.000 2.123 52 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 52 D C 1.843 178.137 176.300 -0.011 0.000 0.992 52 D CA 1.417 55.414 54.000 -0.006 0.000 0.833 52 D CB -0.196 40.607 40.800 0.005 0.000 0.954 52 D HN 0.500 nan 8.370 nan 0.000 0.455 53 I N 0.489 121.043 120.570 -0.028 0.000 2.252 53 I HA -0.221 3.949 4.170 -0.000 0.000 0.245 53 I C 2.512 178.618 176.117 -0.020 0.000 1.102 53 I CA 0.895 62.177 61.300 -0.030 0.000 1.385 53 I CB -0.071 37.897 38.000 -0.052 0.000 1.064 53 I HN -0.080 nan 8.210 nan 0.000 0.414 54 K N 0.853 121.241 120.400 -0.020 0.000 2.103 54 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 54 K C 2.231 178.826 176.600 -0.009 0.000 1.048 54 K CA 1.589 57.867 56.287 -0.014 0.000 0.930 54 K CB -0.287 32.205 32.500 -0.014 0.000 0.716 54 K HN 0.330 nan 8.250 nan 0.000 0.444 55 A N 1.112 123.928 122.820 -0.007 0.000 1.930 55 A HA -0.119 4.200 4.320 -0.000 0.000 0.217 55 A C 2.033 179.616 177.584 -0.001 0.000 1.175 55 A CA 1.047 53.082 52.037 -0.003 0.000 0.627 55 A CB -0.304 18.695 19.000 -0.002 0.000 0.815 55 A HN 0.215 nan 8.150 nan 0.000 0.443 56 L N -0.876 120.346 121.223 -0.001 0.000 2.270 56 L HA 0.212 4.552 4.340 -0.000 0.000 0.210 56 L C 2.526 179.397 176.870 0.001 0.000 1.104 56 L CA 1.567 56.409 54.840 0.002 0.000 0.804 56 L CB -0.601 41.461 42.059 0.005 0.000 0.937 56 L HN 0.308 nan 8.230 nan 0.000 0.450 57 A N -0.685 122.134 122.820 -0.003 0.000 1.855 57 A HA 0.311 4.631 4.320 -0.000 0.000 0.215 57 A C 1.894 179.477 177.584 -0.001 0.000 1.191 57 A CA 1.547 53.583 52.037 -0.003 0.000 0.613 57 A CB -1.231 17.765 19.000 -0.007 0.000 0.829 57 A HN 0.662 nan 8.150 nan 0.000 0.442 58 G N 0.337 109.136 108.800 -0.002 0.000 2.543 58 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.286 58 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.286 58 G C 0.681 175.580 174.900 -0.001 0.000 1.153 58 G CA 0.897 45.996 45.100 -0.001 0.000 0.968 58 G HN 0.897 nan 8.290 nan 0.000 0.544 59 D N 1.269 121.669 120.400 -0.000 0.000 2.348 59 D HA 0.011 4.650 4.640 -0.000 0.000 0.216 59 D C 1.456 177.756 176.300 -0.000 0.000 0.970 59 D CA 0.415 54.415 54.000 -0.000 0.000 0.889 59 D CB -0.059 40.741 40.800 0.001 0.000 0.912 59 D HN 0.515 nan 8.370 nan 0.000 0.524 60 L N 1.726 122.949 121.223 -0.000 0.000 2.513 60 L HA 0.020 4.360 4.340 -0.000 0.000 0.272 60 L C 0.393 177.262 176.870 -0.002 0.000 1.187 60 L CA -0.147 54.693 54.840 -0.000 0.000 0.895 60 L CB 0.364 42.423 42.059 0.000 0.000 1.147 60 L HN -0.144 nan 8.230 nan 0.000 0.483 61 D N 4.626 125.025 120.400 -0.002 0.000 2.374 61 D HA 0.187 4.827 4.640 -0.000 0.000 0.240 61 D C 0.348 176.645 176.300 -0.005 0.000 1.229 61 D CA 0.113 54.111 54.000 -0.003 0.000 0.895 61 D CB 0.581 41.380 40.800 -0.003 0.000 1.046 61 D HN 0.357 nan 8.370 nan 0.000 0.498 62 L N 2.730 123.949 121.223 -0.007 0.000 3.014 62 L HA 0.070 4.410 4.340 -0.000 0.000 0.263 62 L C 2.050 178.914 176.870 -0.009 0.000 1.207 62 L CA -0.126 54.709 54.840 -0.009 0.000 1.017 62 L CB 0.058 42.109 42.059 -0.012 0.000 1.360 62 L HN 0.310 nan 8.230 nan 0.000 0.560 63 S N -0.161 115.534 115.700 -0.007 0.000 2.383 63 S HA -0.237 4.233 4.470 -0.000 0.000 0.229 63 S C 1.929 176.526 174.600 -0.005 0.000 1.030 63 S CA 1.134 59.330 58.200 -0.007 0.000 1.002 63 S CB -0.096 63.101 63.200 -0.005 0.000 0.829 63 S HN 0.254 nan 8.310 nan 0.000 0.467 64 K N 2.200 122.597 120.400 -0.005 0.000 2.209 64 K HA 0.292 4.612 4.320 -0.000 0.000 0.204 64 K C 0.917 177.515 176.600 -0.004 0.000 1.048 64 K CA 0.757 57.041 56.287 -0.004 0.000 0.940 64 K CB -0.715 31.783 32.500 -0.005 0.000 0.729 64 K HN 0.598 nan 8.250 nan 0.000 0.451 65 A N 0.804 123.619 122.820 -0.007 0.000 2.346 65 A HA 0.196 4.516 4.320 -0.000 0.000 0.252 65 A C -0.465 177.114 177.584 -0.008 0.000 1.089 65 A CA -0.129 51.902 52.037 -0.009 0.000 0.797 65 A CB 0.260 19.251 19.000 -0.015 0.000 1.047 65 A HN 0.209 nan 8.150 nan 0.000 0.494 66 K N 1.065 121.460 120.400 -0.009 0.000 2.358 66 K HA 0.585 4.905 4.320 -0.000 0.000 0.260 66 K C -1.395 175.191 176.600 -0.023 0.000 0.956 66 K CA -0.290 55.995 56.287 -0.004 0.000 0.834 66 K CB 0.716 33.224 32.500 0.013 0.000 1.102 66 K HN 0.622 nan 8.250 nan 0.000 0.431 67 I N 4.298 124.850 120.570 -0.029 0.000 2.353 67 I HA 0.269 4.439 4.170 -0.000 0.000 0.293 67 I C -0.664 175.413 176.117 -0.067 0.000 0.992 67 I CA -1.102 60.160 61.300 -0.063 0.000 1.268 67 I CB 1.829 39.789 38.000 -0.066 0.000 1.387 67 I HN 0.243 nan 8.210 nan 0.000 0.478 68 V N 4.897 124.728 119.914 -0.139 0.000 2.443 68 V HA 0.260 4.379 4.120 -0.000 0.000 0.293 68 V C -0.598 175.318 176.094 -0.297 0.000 1.021 68 V CA -0.603 61.574 62.300 -0.205 0.000 0.848 68 V CB 1.862 33.471 31.823 -0.357 0.000 0.998 68 V HN 0.618 nan 8.190 nan 0.000 0.424 69 D N 6.531 126.791 120.400 -0.235 0.000 2.317 69 D HA 0.379 5.019 4.640 -0.000 0.000 0.234 69 D C -1.782 174.291 176.300 -0.379 0.000 1.112 69 D CA -2.090 51.749 54.000 -0.269 0.000 0.840 69 D CB 2.599 43.316 40.800 -0.138 0.000 1.078 69 D HN 0.184 nan 8.370 nan 0.000 0.486 70 P HA -0.121 nan 4.420 nan 0.000 0.223 70 P C 0.709 177.810 177.300 -0.332 0.000 1.144 70 P CA 1.205 63.761 63.100 -0.907 0.000 0.783 70 P CB 0.126 31.432 31.700 -0.656 0.000 0.771 71 K N -1.343 118.966 120.400 -0.150 0.000 2.374 71 K HA 0.154 4.473 4.320 -0.000 0.000 0.196 71 K C 0.873 177.457 176.600 -0.027 0.000 1.023 71 K CA 0.886 57.143 56.287 -0.050 0.000 1.103 71 K CB -0.270 32.220 32.500 -0.017 0.000 0.848 71 K HN 0.106 nan 8.250 nan 0.000 0.528 72 T N -3.865 110.670 114.554 -0.031 0.000 2.993 72 T HA 0.080 4.430 4.350 -0.000 0.000 0.260 72 T C 0.187 174.906 174.700 0.032 0.000 0.939 72 T CA -0.564 61.534 62.100 -0.003 0.000 0.886 72 T CB -0.584 68.278 68.868 -0.010 0.000 1.209 72 T HN 0.239 nan 8.240 nan 0.000 0.518 73 Y N 3.311 123.540 120.300 -0.118 0.000 2.811 73 Y HA 0.044 4.594 4.550 -0.000 0.000 0.334 73 Y C 1.604 177.472 175.900 -0.054 0.000 1.247 73 Y CA 0.178 58.223 58.100 -0.092 0.000 1.526 73 Y CB 0.669 39.062 38.460 -0.112 0.000 1.284 73 Y HN 0.260 nan 8.280 nan 0.000 0.586 74 E N 3.306 123.201 120.200 -0.508 0.000 2.065 74 E HA -0.273 4.077 4.350 -0.000 0.000 0.201 74 E C 1.044 177.447 176.600 -0.329 0.000 1.016 74 E CA 2.017 58.176 56.400 -0.402 0.000 0.818 74 E CB -0.139 29.298 29.700 -0.438 0.000 0.749 74 E HN 0.622 nan 8.360 nan 0.000 0.453 75 K N 1.042 121.128 120.400 -0.524 0.000 2.522 75 K HA 0.025 4.345 4.320 -0.000 0.000 0.194 75 K C 1.592 178.167 176.600 -0.042 0.000 1.026 75 K CA 0.023 56.187 56.287 -0.205 0.000 1.119 75 K CB 0.076 32.480 32.500 -0.160 0.000 0.856 75 K HN 0.048 nan 8.250 nan 0.000 0.513 76 K N 1.805 122.241 120.400 0.060 0.000 2.077 76 K HA -0.249 4.071 4.320 -0.000 0.000 0.213 76 K C 1.102 177.826 176.600 0.207 0.000 1.051 76 K CA 1.990 58.403 56.287 0.211 0.000 0.929 76 K CB 0.079 32.679 32.500 0.167 0.000 0.715 76 K HN 0.189 nan 8.250 nan 0.000 0.451 77 D N -0.077 120.403 120.400 0.133 0.000 2.149 77 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 77 D C 1.820 178.223 176.300 0.171 0.000 0.972 77 D CA 0.894 54.971 54.000 0.130 0.000 0.835 77 D CB -0.021 40.826 40.800 0.078 0.000 0.966 77 D HN 0.448 nan 8.370 nan 0.000 0.476 78 E N -0.052 120.263 120.200 0.192 0.000 2.085 78 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 78 E C 1.828 178.621 176.600 0.322 0.000 0.994 78 E CA 0.910 57.452 56.400 0.236 0.000 0.801 78 E CB 0.041 29.893 29.700 0.253 0.000 0.743 78 E HN 0.248 nan 8.360 nan 0.000 0.453 79 Y N 0.438 120.782 120.300 0.074 0.000 2.242 79 Y HA -0.102 4.448 4.550 -0.000 0.000 0.291 79 Y C 2.125 178.085 175.900 0.099 0.000 1.137 79 Y CA 0.695 58.803 58.100 0.014 0.000 1.181 79 Y CB -0.249 38.117 38.460 -0.157 0.000 0.989 79 Y HN 0.109 nan 8.280 nan 0.000 0.527 80 I N -0.221 120.531 120.570 0.302 0.000 2.252 80 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 80 I C 1.801 178.080 176.117 0.271 0.000 1.102 80 I CA 1.436 62.889 61.300 0.255 0.000 1.385 80 I CB -0.504 37.606 38.000 0.184 0.000 1.064 80 I HN 0.255 nan 8.210 nan 0.000 0.414 81 N N 1.023 119.859 118.700 0.226 0.000 2.069 81 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 81 N C 2.025 177.673 175.510 0.229 0.000 1.031 81 N CA 1.247 54.438 53.050 0.234 0.000 0.852 81 N CB -0.222 38.367 38.487 0.171 0.000 1.018 81 N HN 0.329 nan 8.380 nan 0.000 0.423 82 A N 0.997 123.921 122.820 0.173 0.000 1.883 82 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 82 A C 2.002 179.663 177.584 0.129 0.000 1.186 82 A CA 1.212 53.311 52.037 0.103 0.000 0.624 82 A CB -0.968 18.048 19.000 0.027 0.000 0.822 82 A HN 0.394 nan 8.150 nan 0.000 0.444 83 F N -1.110 118.877 119.950 0.062 0.000 2.186 83 F HA -0.153 4.374 4.527 -0.000 0.000 0.299 83 F C 2.108 177.976 175.800 0.114 0.000 1.090 83 F CA 1.730 59.778 58.000 0.080 0.000 1.307 83 F CB -0.440 38.626 39.000 0.110 0.000 1.019 83 F HN 0.389 nan 8.300 nan 0.000 0.489 84 Y N 1.560 121.922 120.300 0.104 0.000 2.165 84 Y HA -0.221 4.329 4.550 -0.000 0.000 0.286 84 Y C 2.287 178.133 175.900 -0.090 0.000 1.155 84 Y CA 2.051 60.152 58.100 0.000 0.000 1.164 84 Y CB -0.612 37.882 38.460 0.057 0.000 0.978 84 Y HN 0.075 nan 8.280 nan 0.000 0.513 85 E N 0.330 120.411 120.200 -0.199 0.000 2.077 85 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 85 E C 2.421 178.885 176.600 -0.227 0.000 0.989 85 E CA 1.430 57.678 56.400 -0.255 0.000 0.800 85 E CB -0.685 28.956 29.700 -0.097 0.000 0.746 85 E HN 0.524 nan 8.360 nan 0.000 0.452 86 L N 0.062 121.157 121.223 -0.213 0.000 2.017 86 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 86 L C 2.339 179.044 176.870 -0.276 0.000 1.073 86 L CA 1.107 55.815 54.840 -0.219 0.000 0.745 86 L CB -0.122 41.794 42.059 -0.238 0.000 0.894 86 L HN -0.045 nan 8.230 nan 0.000 0.432 87 R N -0.332 119.902 120.500 -0.443 0.000 2.334 87 R HA 0.022 4.362 4.340 -0.000 0.000 0.216 87 R C 1.773 177.915 176.300 -0.263 0.000 0.905 87 R CA 0.221 56.077 56.100 -0.408 0.000 1.064 87 R CB -0.147 29.696 30.300 -0.761 0.000 1.046 87 R HN 0.136 nan 8.270 nan 0.000 0.508 88 K N -0.346 119.844 120.400 -0.351 0.000 2.059 88 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 88 K C 0.332 176.699 176.600 -0.387 0.000 1.050 88 K CA 1.862 57.842 56.287 -0.512 0.000 0.927 88 K CB -0.084 31.934 32.500 -0.804 0.000 0.714 88 K HN 0.366 nan 8.250 nan 0.000 0.447 89 H N -1.003 117.978 119.070 -0.149 0.000 2.519 89 H HA 0.142 4.698 4.556 -0.000 0.000 0.289 89 H C 0.064 175.357 175.328 -0.059 0.000 1.040 89 H CA 0.073 56.067 56.048 -0.089 0.000 1.165 89 H CB 0.634 30.345 29.762 -0.086 0.000 1.462 89 H HN 0.010 nan 8.280 nan 0.000 0.555 90 K N -0.443 119.966 120.400 0.016 0.000 2.564 90 K HA 0.283 4.602 4.320 -0.000 0.000 0.205 90 K C 0.775 177.385 176.600 0.018 0.000 1.053 90 K CA 0.328 56.624 56.287 0.015 0.000 1.072 90 K CB 1.194 33.692 32.500 -0.003 0.000 0.822 90 K HN 0.306 nan 8.250 nan 0.000 0.497 91 G N 0.694 109.503 108.800 0.015 0.000 2.132 91 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.234 91 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.234 91 G C -0.223 174.706 174.900 0.048 0.000 0.989 91 G CA -0.435 44.683 45.100 0.030 0.000 0.676 91 G HN 0.143 nan 8.290 nan 0.000 0.522 92 I N 2.566 123.167 120.570 0.053 0.000 2.315 92 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 92 I C 1.351 177.587 176.117 0.197 0.000 1.006 92 I CA -0.123 61.247 61.300 0.116 0.000 1.265 92 I CB 0.539 38.615 38.000 0.126 0.000 1.387 92 I HN 0.317 nan 8.210 nan 0.000 0.475 93 T N 2.978 117.628 114.554 0.159 0.000 2.847 93 T HA 0.256 4.606 4.350 -0.000 0.000 0.279 93 T C 1.130 175.837 174.700 0.010 0.000 0.984 93 T CA -0.653 61.524 62.100 0.127 0.000 0.988 93 T CB 1.353 70.241 68.868 0.033 0.000 1.040 93 T HN 0.416 nan 8.240 nan 0.000 0.528 94 L N 0.854 121.855 121.223 -0.370 0.000 2.131 94 L HA -0.046 4.293 4.340 -0.000 0.000 0.210 94 L C 2.612 179.364 176.870 -0.196 0.000 1.092 94 L CA 1.772 56.246 54.840 -0.610 0.000 0.759 94 L CB -0.988 40.607 42.059 -0.774 0.000 0.903 94 L HN 0.856 nan 8.230 nan 0.000 0.435 95 E N -0.982 119.150 120.200 -0.114 0.000 2.107 95 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 95 E C 1.712 178.308 176.600 -0.007 0.000 0.982 95 E CA 1.533 57.903 56.400 -0.049 0.000 0.809 95 E CB -0.882 28.794 29.700 -0.040 0.000 0.756 95 E HN 0.684 nan 8.360 nan 0.000 0.459 96 N N 1.753 120.465 118.700 0.020 0.000 2.084 96 N HA -0.121 4.619 4.740 -0.000 0.000 0.190 96 N C 2.088 177.654 175.510 0.094 0.000 1.030 96 N CA 1.467 54.551 53.050 0.056 0.000 0.849 96 N CB -0.226 38.316 38.487 0.092 0.000 1.012 96 N HN 0.263 nan 8.380 nan 0.000 0.423 97 A N 1.387 124.308 122.820 0.169 0.000 1.892 97 A HA -0.173 4.146 4.320 -0.000 0.000 0.218 97 A C 2.361 180.009 177.584 0.106 0.000 1.188 97 A CA 1.999 54.207 52.037 0.286 0.000 0.631 97 A CB -1.139 18.080 19.000 0.365 0.000 0.822 97 A HN 0.371 nan 8.150 nan 0.000 0.447 98 A N -0.512 122.344 122.820 0.060 0.000 1.883 98 A HA -0.214 4.105 4.320 -0.000 0.000 0.217 98 A C 2.011 179.595 177.584 -0.001 0.000 1.186 98 A CA 2.376 54.434 52.037 0.035 0.000 0.624 98 A CB -0.557 18.452 19.000 0.015 0.000 0.822 98 A HN 0.575 nan 8.150 nan 0.000 0.444 99 E N 0.139 120.324 120.200 -0.024 0.000 2.047 99 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 99 E C 1.692 178.215 176.600 -0.128 0.000 0.987 99 E CA 1.492 57.857 56.400 -0.058 0.000 0.799 99 E CB -0.403 29.268 29.700 -0.048 0.000 0.752 99 E HN 0.632 nan 8.360 nan 0.000 0.449 100 I N -0.227 120.229 120.570 -0.189 0.000 2.315 100 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 100 I C 1.961 177.784 176.117 -0.490 0.000 1.117 100 I CA 0.803 61.847 61.300 -0.427 0.000 1.404 100 I CB -0.136 37.566 38.000 -0.497 0.000 1.071 100 I HN 0.186 nan 8.210 nan 0.000 0.419 101 M N 0.469 119.889 119.600 -0.300 0.000 2.659 101 M HA -0.035 4.445 4.480 -0.000 0.000 0.243 101 M C 2.095 178.469 176.300 0.123 0.000 1.111 101 M CA 0.780 56.027 55.300 -0.088 0.000 1.070 101 M CB -0.783 31.828 32.600 0.018 0.000 1.525 101 M HN 0.253 nan 8.290 nan 0.000 0.517 102 S N -2.150 113.551 115.700 0.002 0.000 2.528 102 S HA 0.015 4.485 4.470 -0.000 0.000 0.219 102 S C 0.833 175.422 174.600 -0.019 0.000 0.985 102 S CA -0.320 57.887 58.200 0.011 0.000 0.914 102 S CB -0.397 62.781 63.200 -0.038 0.000 0.776 102 S HN 0.545 nan 8.310 nan 0.000 0.526 103 D N 0.211 120.587 120.400 -0.040 0.000 2.389 103 D HA 0.057 4.697 4.640 -0.000 0.000 0.247 103 D C 0.505 176.903 176.300 0.163 0.000 1.128 103 D CA -0.290 53.684 54.000 -0.044 0.000 0.884 103 D CB 0.523 41.306 40.800 -0.028 0.000 1.194 103 D HN 0.375 nan 8.370 nan 0.000 0.441 104 Y N 1.765 122.120 120.300 0.090 0.000 2.145 104 Y HA -0.219 4.331 4.550 -0.000 0.000 0.286 104 Y C 2.364 178.333 175.900 0.115 0.000 1.145 104 Y CA 0.194 58.339 58.100 0.075 0.000 1.148 104 Y CB 0.070 38.556 38.460 0.043 0.000 0.981 104 Y HN 0.273 nan 8.280 nan 0.000 0.507 105 V N -0.835 119.214 119.914 0.225 0.000 2.261 105 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 105 V C 1.810 177.958 176.094 0.089 0.000 1.047 105 V CA 1.819 64.161 62.300 0.070 0.000 1.015 105 V CB -1.038 30.700 31.823 -0.142 0.000 0.642 105 V HN 0.340 nan 8.190 nan 0.000 0.446 106 Y N -0.815 119.497 120.300 0.020 0.000 2.193 106 Y HA -0.284 4.266 4.550 -0.000 0.000 0.285 106 Y C 2.280 178.207 175.900 0.046 0.000 1.166 106 Y CA 2.310 60.402 58.100 -0.014 0.000 1.181 106 Y CB -0.585 37.809 38.460 -0.111 0.000 0.976 106 Y HN 0.222 nan 8.280 nan 0.000 0.520 107 F N -0.525 119.522 119.950 0.163 0.000 2.163 107 F HA -0.105 4.422 4.527 -0.000 0.000 0.297 107 F C 2.348 178.222 175.800 0.123 0.000 1.094 107 F CA 1.073 59.176 58.000 0.171 0.000 1.290 107 F CB -0.454 38.645 39.000 0.165 0.000 1.017 107 F HN -0.030 nan 8.300 nan 0.000 0.483 108 A N -0.420 122.571 122.820 0.285 0.000 1.933 108 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 108 A C 2.241 179.840 177.584 0.025 0.000 1.175 108 A CA 1.902 54.024 52.037 0.142 0.000 0.628 108 A CB -1.310 17.747 19.000 0.095 0.000 0.814 108 A HN 0.244 nan 8.150 nan 0.000 0.444 109 V N -0.717 119.187 119.914 -0.018 0.000 2.427 109 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 109 V C 2.537 178.566 176.094 -0.109 0.000 1.051 109 V CA 2.242 64.497 62.300 -0.075 0.000 1.048 109 V CB -0.599 31.149 31.823 -0.124 0.000 0.666 109 V HN 0.662 nan 8.190 nan 0.000 0.456 110 M N -0.925 118.579 119.600 -0.161 0.000 2.296 110 M HA -0.071 4.409 4.480 -0.000 0.000 0.265 110 M C 1.909 177.942 176.300 -0.444 0.000 1.064 110 M CA 1.725 56.824 55.300 -0.335 0.000 1.109 110 M CB -0.494 31.807 32.600 -0.499 0.000 1.396 110 M HN 0.201 nan 8.290 nan 0.000 0.430 111 M N -0.954 118.501 119.600 -0.242 0.000 2.132 111 M HA -0.119 4.360 4.480 -0.000 0.000 0.263 111 M C 2.120 178.386 176.300 -0.057 0.000 1.065 111 M CA 1.695 56.954 55.300 -0.069 0.000 1.122 111 M CB -0.582 32.064 32.600 0.077 0.000 1.365 111 M HN 0.441 nan 8.290 nan 0.000 0.411 112 A N 0.248 123.034 122.820 -0.058 0.000 1.969 112 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 112 A C 2.021 179.570 177.584 -0.059 0.000 1.169 112 A CA 1.946 53.958 52.037 -0.043 0.000 0.635 112 A CB -0.497 18.480 19.000 -0.038 0.000 0.810 112 A HN 0.391 nan 8.150 nan 0.000 0.445 113 K N 0.057 120.398 120.400 -0.098 0.000 2.097 113 K HA 0.045 4.364 4.320 -0.000 0.000 0.205 113 K C 1.308 177.850 176.600 -0.096 0.000 1.050 113 K CA 1.423 57.651 56.287 -0.098 0.000 0.938 113 K CB -0.371 32.056 32.500 -0.121 0.000 0.718 113 K HN 0.432 nan 8.250 nan 0.000 0.442 114 L N -1.156 119.991 121.223 -0.128 0.000 2.607 114 L HA 0.316 4.656 4.340 -0.000 0.000 0.228 114 L C 1.152 178.015 176.870 -0.012 0.000 1.123 114 L CA 0.292 55.081 54.840 -0.086 0.000 0.890 114 L CB 0.290 42.258 42.059 -0.152 0.000 1.103 114 L HN 0.598 nan 8.230 nan 0.000 0.468 115 G N -0.244 108.552 108.800 -0.007 0.000 2.254 115 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.225 115 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.225 115 G C 0.921 175.847 174.900 0.043 0.000 1.003 115 G CA 0.213 45.324 45.100 0.018 0.000 0.622 115 G HN 0.321 nan 8.290 nan 0.000 0.507 116 E N 0.032 120.278 120.200 0.078 0.000 2.219 116 E HA 0.032 4.382 4.350 -0.000 0.000 0.198 116 E C 1.100 177.741 176.600 0.069 0.000 0.998 116 E CA 1.516 57.981 56.400 0.108 0.000 0.818 116 E CB 0.034 29.847 29.700 0.187 0.000 0.741 116 E HN 0.532 nan 8.360 nan 0.000 0.477 117 V N 1.112 121.052 119.914 0.043 0.000 3.078 117 V HA 0.101 4.221 4.120 -0.000 0.000 0.311 117 V C 0.194 176.294 176.094 0.009 0.000 1.138 117 V CA -0.654 61.660 62.300 0.024 0.000 1.007 117 V CB 2.458 34.295 31.823 0.023 0.000 1.045 117 V HN -0.105 nan 8.190 nan 0.000 0.432 118 D N 1.423 121.825 120.400 0.004 0.000 2.389 118 D HA 0.323 4.963 4.640 -0.000 0.000 0.206 118 D C 0.510 176.806 176.300 -0.008 0.000 1.055 118 D CA 1.015 55.013 54.000 -0.002 0.000 0.856 118 D CB 1.721 42.520 40.800 -0.002 0.000 0.957 118 D HN 0.743 nan 8.370 nan 0.000 0.509 119 G N -0.166 108.628 108.800 -0.010 0.000 2.506 119 G HA2 0.433 4.393 3.960 -0.000 0.000 0.292 119 G HA3 0.433 4.393 3.960 -0.000 0.000 0.292 119 G C -1.768 173.122 174.900 -0.018 0.000 1.425 119 G CA -0.471 44.619 45.100 -0.016 0.000 0.788 119 G HN -0.064 nan 8.290 nan 0.000 0.490 120 V N -0.578 119.320 119.914 -0.026 0.000 2.823 120 V HA 0.784 4.904 4.120 -0.000 0.000 0.312 120 V C -0.472 175.601 176.094 -0.035 0.000 1.072 120 V CA -0.762 61.522 62.300 -0.027 0.000 0.937 120 V CB 1.957 33.759 31.823 -0.035 0.000 1.013 120 V HN 0.712 nan 8.190 nan 0.000 0.430 121 V N 2.476 122.374 119.914 -0.028 0.000 2.588 121 V HA 0.850 4.970 4.120 -0.000 0.000 0.304 121 V C -0.210 175.871 176.094 -0.022 0.000 1.042 121 V CA -0.079 62.202 62.300 -0.032 0.000 0.877 121 V CB 1.885 33.694 31.823 -0.024 0.000 0.996 121 V HN 0.999 nan 8.190 nan 0.000 0.425 122 S N 2.503 118.186 115.700 -0.028 0.000 2.672 122 S HA 0.781 5.251 4.470 -0.000 0.000 0.271 122 S C 0.332 174.935 174.600 0.005 0.000 1.171 122 S CA 0.673 58.867 58.200 -0.011 0.000 0.817 122 S CB 1.703 64.866 63.200 -0.062 0.000 1.150 122 S HN 2.152 nan 8.310 nan 0.000 0.478 123 G N 0.184 109.020 108.800 0.061 0.000 2.192 123 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.193 123 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.193 123 G C 0.961 175.925 174.900 0.107 0.000 0.999 123 G CA 0.637 45.791 45.100 0.090 0.000 0.659 123 G HN 1.439 nan 8.290 nan 0.000 0.503 124 A N 0.023 122.905 122.820 0.105 0.000 1.969 124 A HA 0.574 4.894 4.320 -0.000 0.000 0.218 124 A C 2.151 179.782 177.584 0.079 0.000 1.169 124 A CA 2.248 54.337 52.037 0.085 0.000 0.635 124 A CB -0.187 18.856 19.000 0.072 0.000 0.810 124 A HN 1.801 nan 8.150 nan 0.000 0.445 125 A N -1.472 121.413 122.820 0.109 0.000 2.610 125 A HA 0.547 4.867 4.320 -0.000 0.000 0.291 125 A C -0.150 177.348 177.584 -0.142 0.000 1.116 125 A CA -0.302 51.736 52.037 0.001 0.000 0.963 125 A CB 0.068 19.053 19.000 -0.025 0.000 1.220 125 A HN 0.505 nan 8.150 nan 0.000 0.530 126 H N -0.560 118.530 119.070 0.033 0.000 2.961 126 H HA 0.487 5.043 4.556 -0.000 0.000 0.371 126 H C 0.267 175.615 175.328 0.033 0.000 1.190 126 H CA -0.009 56.059 56.048 0.033 0.000 1.138 126 H CB 1.749 31.532 29.762 0.036 0.000 1.816 126 H HN 0.235 nan 8.280 nan 0.000 0.551 127 S N 0.601 116.398 115.700 0.161 0.000 2.576 127 S HA 0.002 4.472 4.470 -0.000 0.000 0.272 127 S C 0.979 175.641 174.600 0.102 0.000 1.352 127 S CA -0.010 58.254 58.200 0.106 0.000 1.021 127 S CB 1.088 64.338 63.200 0.082 0.000 0.887 127 S HN 0.630 nan 8.310 nan 0.000 0.542 128 S N 1.832 117.578 115.700 0.077 0.000 2.370 128 S HA -0.139 4.330 4.470 -0.000 0.000 0.226 128 S C 2.299 176.926 174.600 0.044 0.000 1.033 128 S CA 1.543 59.777 58.200 0.057 0.000 1.011 128 S CB -0.817 62.420 63.200 0.062 0.000 0.852 128 S HN 1.002 nan 8.310 nan 0.000 0.457 129 S N 1.484 117.215 115.700 0.053 0.000 2.423 129 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 129 S C 1.130 175.762 174.600 0.053 0.000 1.014 129 S CA 1.015 59.244 58.200 0.049 0.000 0.965 129 S CB -0.335 62.897 63.200 0.053 0.000 0.785 129 S HN 0.304 nan 8.310 nan 0.000 0.495 130 D N 1.435 121.879 120.400 0.073 0.000 2.317 130 D HA 0.072 4.712 4.640 -0.000 0.000 0.211 130 D C 1.654 177.960 176.300 0.009 0.000 0.966 130 D CA 1.081 55.135 54.000 0.089 0.000 0.876 130 D CB -0.352 40.548 40.800 0.167 0.000 0.927 130 D HN 0.482 nan 8.370 nan 0.000 0.519 131 T N 0.574 115.119 114.554 -0.015 0.000 2.978 131 T HA -0.020 4.330 4.350 -0.000 0.000 0.262 131 T C 1.823 176.467 174.700 -0.094 0.000 1.063 131 T CA 0.169 62.218 62.100 -0.085 0.000 1.140 131 T CB 0.093 68.934 68.868 -0.046 0.000 0.886 131 T HN 0.036 nan 8.240 nan 0.000 0.470 132 L N 1.394 122.588 121.223 -0.049 0.000 2.131 132 L HA 0.251 4.591 4.340 -0.000 0.000 0.206 132 L C 2.466 179.303 176.870 -0.055 0.000 1.087 132 L CA 1.488 56.301 54.840 -0.043 0.000 0.767 132 L CB -0.448 41.605 42.059 -0.009 0.000 0.917 132 L HN -0.003 nan 8.230 nan 0.000 0.441 133 R N 0.129 120.604 120.500 -0.041 0.000 2.096 133 R HA -0.140 4.200 4.340 -0.000 0.000 0.240 133 R C -0.658 175.581 176.300 -0.102 0.000 1.139 133 R CA 2.211 58.301 56.100 -0.016 0.000 0.952 133 R CB -1.492 28.847 30.300 0.064 0.000 0.854 133 R HN 0.308 nan 8.270 nan 0.000 0.436 134 P HA -0.039 nan 4.420 nan 0.000 0.217 134 P C 0.736 177.901 177.300 -0.224 0.000 1.150 134 P CA 1.863 64.630 63.100 -0.555 0.000 0.832 134 P CB -0.102 31.029 31.700 -0.949 0.000 0.787 135 A N -0.298 122.422 122.820 -0.166 0.000 1.858 135 A HA -0.160 4.159 4.320 -0.000 0.000 0.216 135 A C 2.370 179.923 177.584 -0.051 0.000 1.190 135 A CA 2.013 53.993 52.037 -0.094 0.000 0.617 135 A CB -1.739 17.215 19.000 -0.077 0.000 0.827 135 A HN 0.030 nan 8.150 nan 0.000 0.443 136 V N 0.173 120.065 119.914 -0.036 0.000 2.407 136 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 136 V C 2.630 178.727 176.094 0.004 0.000 1.055 136 V CA 2.276 64.571 62.300 -0.009 0.000 1.049 136 V CB -0.875 30.950 31.823 0.004 0.000 0.662 136 V HN 0.641 nan 8.190 nan 0.000 0.455 137 Q N -0.913 118.901 119.800 0.023 0.000 2.137 137 Q HA 0.013 4.353 4.340 -0.000 0.000 0.198 137 Q C 2.134 178.158 176.000 0.040 0.000 0.960 137 Q CA 1.367 57.202 55.803 0.054 0.000 0.847 137 Q CB 0.072 28.910 28.738 0.168 0.000 0.915 137 Q HN 0.591 nan 8.270 nan 0.000 0.448 138 I N -0.960 119.639 120.570 0.047 0.000 2.681 138 I HA -0.105 4.064 4.170 -0.000 0.000 0.247 138 I C 2.055 178.167 176.117 -0.008 0.000 1.091 138 I CA 0.359 61.686 61.300 0.045 0.000 1.442 138 I CB 0.014 38.057 38.000 0.071 0.000 1.219 138 I HN -0.072 nan 8.210 nan 0.000 0.451 139 V N 0.099 119.999 119.914 -0.023 0.000 2.407 139 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 139 V C 0.722 176.804 176.094 -0.021 0.000 1.041 139 V CA 0.871 63.154 62.300 -0.029 0.000 1.040 139 V CB -0.599 31.203 31.823 -0.035 0.000 0.671 139 V HN 0.428 nan 8.190 nan 0.000 0.455 140 K N -1.145 119.245 120.400 -0.017 0.000 1.004 140 K HA -0.168 4.152 4.320 -0.000 0.000 0.819 140 K C 0.044 176.640 176.600 -0.006 0.000 2.144 140 K CA 0.670 56.950 56.287 -0.011 0.000 1.464 140 K CB -1.274 31.218 32.500 -0.013 0.000 2.730 140 K HN 0.356 nan 8.250 nan 0.000 0.209 141 T N 1.101 115.654 114.554 -0.002 0.000 2.919 141 T HA 0.388 4.737 4.350 -0.000 0.000 0.302 141 T C 0.560 175.261 174.700 0.002 0.000 1.031 141 T CA 0.134 62.236 62.100 0.004 0.000 1.127 141 T CB 1.067 69.940 68.868 0.008 0.000 0.952 141 T HN 0.585 nan 8.240 nan 0.000 0.540 142 A N 2.767 125.591 122.820 0.007 0.000 2.482 142 A HA 0.118 4.438 4.320 -0.000 0.000 0.249 142 A C 1.562 179.149 177.584 0.004 0.000 1.114 142 A CA 0.302 52.342 52.037 0.006 0.000 0.797 142 A CB 0.122 19.128 19.000 0.011 0.000 1.067 142 A HN 1.000 nan 8.150 nan 0.000 0.514 143 K N 0.106 120.508 120.400 0.003 0.000 2.067 143 K HA 0.068 4.388 4.320 -0.000 0.000 0.203 143 K C 1.816 178.418 176.600 0.003 0.000 1.048 143 K CA 1.130 57.418 56.287 0.001 0.000 0.954 143 K CB -0.596 31.904 32.500 -0.001 0.000 0.737 143 K HN 0.604 nan 8.250 nan 0.000 0.444 144 G N 2.083 110.886 108.800 0.005 0.000 2.484 144 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.215 144 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.215 144 G C 0.587 175.492 174.900 0.009 0.000 1.219 144 G CA 0.699 45.803 45.100 0.006 0.000 0.791 144 G HN 0.571 nan 8.290 nan 0.000 0.550 145 A N 0.487 123.315 122.820 0.013 0.000 2.592 145 A HA 0.363 4.683 4.320 -0.000 0.000 0.250 145 A C 1.840 179.434 177.584 0.017 0.000 1.017 145 A CA 0.943 52.990 52.037 0.018 0.000 0.794 145 A CB 0.062 19.076 19.000 0.023 0.000 0.917 145 A HN 1.284 nan 8.150 nan 0.000 0.515 146 A N 2.882 125.713 122.820 0.018 0.000 2.119 146 A HA 0.392 4.712 4.320 -0.000 0.000 0.217 146 A C 0.852 178.449 177.584 0.022 0.000 1.153 146 A CA 1.483 53.531 52.037 0.018 0.000 0.692 146 A CB -0.723 18.288 19.000 0.018 0.000 0.799 146 A HN 1.944 nan 8.150 nan 0.000 0.458 147 L N -6.541 114.699 121.223 0.029 0.000 2.921 147 L HA 0.708 5.048 4.340 -0.000 0.000 0.261 147 L C -0.605 176.290 176.870 0.043 0.000 0.984 147 L CA -0.865 53.995 54.840 0.034 0.000 0.951 147 L CB 0.947 43.029 42.059 0.038 0.000 1.495 147 L HN 0.060 nan 8.230 nan 0.000 0.414 148 A N 1.309 124.155 122.820 0.043 0.000 2.340 148 A HA 0.890 5.210 4.320 -0.000 0.000 0.268 148 A C 0.177 177.803 177.584 0.071 0.000 1.100 148 A CA 0.425 52.493 52.037 0.053 0.000 0.803 148 A CB 0.566 19.589 19.000 0.038 0.000 1.043 148 A HN 1.360 nan 8.150 nan 0.000 0.488 149 S N -0.288 115.470 115.700 0.097 0.000 2.625 149 S HA 0.865 5.335 4.470 -0.000 0.000 0.271 149 S C -0.508 174.182 174.600 0.150 0.000 1.161 149 S CA -0.171 58.104 58.200 0.124 0.000 0.820 149 S CB 1.338 64.626 63.200 0.146 0.000 1.137 149 S HN 2.125 nan 8.310 nan 0.000 0.470 150 A N 0.521 123.433 122.820 0.153 0.000 2.387 150 A HA 1.030 5.349 4.320 -0.000 0.000 0.303 150 A C -0.889 176.832 177.584 0.228 0.000 1.145 150 A CA -0.958 51.130 52.037 0.085 0.000 0.801 150 A CB 0.892 19.867 19.000 -0.041 0.000 1.342 150 A HN 1.803 nan 8.150 nan 0.000 0.440 151 F N -2.479 117.469 119.950 -0.004 0.000 2.779 151 F HA 0.872 5.399 4.527 -0.000 0.000 0.316 151 F C -1.890 173.854 175.800 -0.094 0.000 1.164 151 F CA -1.713 56.348 58.000 0.100 0.000 0.924 151 F CB 1.025 40.103 39.000 0.131 0.000 1.348 151 F HN 0.371 nan 8.300 nan 0.000 0.467 152 F N 1.739 121.828 119.950 0.230 0.000 2.561 152 F HA 0.627 5.154 4.527 -0.000 0.000 0.313 152 F C -0.758 175.106 175.800 0.107 0.000 1.126 152 F CA -0.828 57.145 58.000 -0.044 0.000 0.918 152 F CB 1.943 40.721 39.000 -0.370 0.000 1.199 152 F HN 0.290 nan 8.300 nan 0.000 0.444 153 I N 4.320 125.020 120.570 0.216 0.000 2.428 153 I HA 0.321 4.491 4.170 -0.000 0.000 0.289 153 I C -0.252 175.859 176.117 -0.009 0.000 1.019 153 I CA -0.290 61.044 61.300 0.056 0.000 1.351 153 I CB 0.670 38.526 38.000 -0.241 0.000 1.412 153 I HN 0.337 nan 8.210 nan 0.000 0.513 154 I N 4.877 125.397 120.570 -0.084 0.000 2.512 154 I HA 0.263 4.433 4.170 -0.000 0.000 0.287 154 I C -0.712 175.427 176.117 0.037 0.000 1.069 154 I CA -0.296 60.923 61.300 -0.135 0.000 1.056 154 I CB 1.695 39.401 38.000 -0.490 0.000 1.229 154 I HN 0.394 nan 8.210 nan 0.000 0.429 155 S N 5.351 121.085 115.700 0.057 0.000 2.594 155 S HA 0.407 4.877 4.470 -0.000 0.000 0.322 155 S C -0.222 174.460 174.600 0.136 0.000 1.085 155 S CA -0.543 57.743 58.200 0.144 0.000 1.116 155 S CB 1.382 64.700 63.200 0.198 0.000 0.979 155 S HN 0.277 nan 8.310 nan 0.000 0.465 156 V N 6.120 126.153 119.914 0.197 0.000 2.530 156 V HA 0.165 4.284 4.120 -0.000 0.000 0.282 156 V C -1.429 174.749 176.094 0.139 0.000 1.048 156 V CA -1.470 60.928 62.300 0.164 0.000 0.997 156 V CB 0.552 32.509 31.823 0.224 0.000 0.987 156 V HN 0.561 nan 8.190 nan 0.000 0.477 157 P HA -0.140 nan 4.420 nan 0.000 0.201 157 P C 0.279 177.621 177.300 0.070 0.000 1.046 157 P CA 1.114 64.262 63.100 0.079 0.000 0.942 157 P CB 0.100 31.837 31.700 0.061 0.000 0.733 158 D N -1.002 119.432 120.400 0.058 0.000 3.057 158 D HA 0.128 4.767 4.640 -0.000 0.000 0.246 158 D C -0.577 175.738 176.300 0.024 0.000 1.238 158 D CA 0.022 54.043 54.000 0.036 0.000 0.949 158 D CB -1.123 39.693 40.800 0.025 0.000 1.086 158 D HN -0.010 nan 8.370 nan 0.000 0.487 159 C N 1.389 120.714 119.300 0.042 0.000 2.303 159 C HA 0.207 4.667 4.460 -0.000 0.000 0.326 159 C C 1.681 176.645 174.990 -0.044 0.000 1.285 159 C CA -0.616 58.423 59.018 0.035 0.000 1.675 159 C CB 0.276 28.128 27.740 0.186 0.000 2.289 159 C HN 0.528 nan 8.230 nan 0.000 0.512 160 E N 3.147 123.211 120.200 -0.228 0.000 2.385 160 E HA -0.015 4.335 4.350 -0.000 0.000 0.194 160 E C -0.410 176.073 176.600 -0.195 0.000 1.013 160 E CA 0.484 56.728 56.400 -0.259 0.000 0.866 160 E CB 0.072 29.550 29.700 -0.370 0.000 0.832 160 E HN 0.824 nan 8.360 nan 0.000 0.500 161 Y N 0.920 121.313 120.300 0.154 0.000 2.392 161 Y HA 0.449 4.999 4.550 0.000 0.000 0.323 161 Y C 1.530 177.453 175.900 0.038 0.000 1.291 161 Y CA -0.192 58.023 58.100 0.192 0.000 1.345 161 Y CB 0.772 39.454 38.460 0.371 0.000 1.320 161 Y HN 0.131 nan 8.280 nan 0.000 0.518 162 G N 0.264 109.073 108.800 0.015 0.000 2.641 162 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.254 162 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.254 162 G C -0.302 174.417 174.900 -0.302 0.000 1.315 162 G CA -0.164 44.520 45.100 -0.694 0.000 0.907 162 G HN 0.746 nan 8.290 nan 0.000 0.572 163 S N 1.245 116.771 115.700 -0.290 0.000 2.681 163 S HA 0.425 4.895 4.470 -0.000 0.000 0.313 163 S C 0.520 175.087 174.600 -0.054 0.000 1.137 163 S CA 0.825 58.992 58.200 -0.055 0.000 1.045 163 S CB -0.645 62.626 63.200 0.119 0.000 1.208 163 S HN 0.766 nan 8.310 nan 0.000 0.523 164 D N 3.519 123.900 120.400 -0.031 0.000 2.697 164 D HA -0.198 4.442 4.640 -0.000 0.000 0.235 164 D C 1.040 177.348 176.300 0.014 0.000 1.167 164 D CA 1.415 55.415 54.000 0.000 0.000 0.656 164 D CB -1.415 39.399 40.800 0.023 0.000 1.025 164 D HN 1.106 nan 8.370 nan 0.000 0.419 165 G N -0.972 107.824 108.800 -0.006 0.000 2.184 165 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.264 165 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.264 165 G C 0.496 175.466 174.900 0.117 0.000 0.975 165 G CA 0.725 45.898 45.100 0.121 0.000 0.642 165 G HN 0.520 nan 8.290 nan 0.000 0.536 166 T N 0.632 115.110 114.554 -0.127 0.000 2.829 166 T HA 0.701 5.051 4.350 -0.000 0.000 0.282 166 T C -0.603 173.917 174.700 -0.300 0.000 0.990 166 T CA 0.006 62.068 62.100 -0.063 0.000 1.028 166 T CB 1.087 69.942 68.868 -0.021 0.000 0.951 166 T HN 0.240 nan 8.240 nan 0.000 0.460 167 F N 1.402 121.384 119.950 0.053 0.000 2.650 167 F HA 0.679 5.206 4.527 -0.000 0.000 0.320 167 F C -0.452 175.442 175.800 0.157 0.000 1.091 167 F CA -1.260 56.786 58.000 0.077 0.000 0.962 167 F CB 1.547 40.529 39.000 -0.030 0.000 1.363 167 F HN 0.304 nan 8.300 nan 0.000 0.482 168 L N 1.628 123.125 121.223 0.455 0.000 2.362 168 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 168 L C -1.808 175.452 176.870 0.650 0.000 0.998 168 L CA -0.525 54.585 54.840 0.451 0.000 0.820 168 L CB 1.132 43.401 42.059 0.350 0.000 1.270 168 L HN 0.390 nan 8.230 nan 0.000 0.415 169 F N 3.222 123.391 119.950 0.365 0.000 2.436 169 F HA 0.469 4.996 4.527 0.000 0.000 0.340 169 F C 0.742 176.867 175.800 0.542 0.000 1.113 169 F CA -1.278 57.037 58.000 0.525 0.000 1.022 169 F CB 1.852 41.184 39.000 0.552 0.000 1.128 169 F HN 0.529 nan 8.300 nan 0.000 0.466 170 A N 3.239 126.474 122.820 0.692 0.000 2.899 170 A HA 0.198 4.518 4.320 -0.000 0.000 0.287 170 A C 0.302 178.187 177.584 0.501 0.000 1.715 170 A CA 0.130 52.458 52.037 0.485 0.000 1.393 170 A CB -1.163 18.018 19.000 0.303 0.000 1.070 170 A HN 0.763 nan 8.150 nan 0.000 0.587 171 D N 0.985 121.646 120.400 0.436 0.000 3.620 171 D HA -0.128 4.512 4.640 -0.000 0.000 0.237 171 D C 0.261 176.755 176.300 0.323 0.000 1.111 171 D CA 1.278 55.482 54.000 0.341 0.000 1.070 171 D CB -0.804 40.144 40.800 0.246 0.000 0.891 171 D HN 0.462 nan 8.370 nan 0.000 0.412 172 S N 0.912 116.835 115.700 0.372 0.000 2.602 172 S HA 0.434 4.904 4.470 -0.000 0.000 0.240 172 S C 1.167 176.006 174.600 0.398 0.000 0.992 172 S CA 0.141 58.530 58.200 0.315 0.000 0.971 172 S CB 1.498 64.908 63.200 0.351 0.000 0.855 172 S HN 0.588 nan 8.310 nan 0.000 0.481 173 G N 0.710 109.702 108.800 0.320 0.000 5.284 173 G HA2 0.464 4.424 3.960 -0.000 0.000 0.236 173 G HA3 0.464 4.424 3.960 -0.000 0.000 0.236 173 G C -0.151 174.831 174.900 0.137 0.000 0.870 173 G CA 0.002 45.259 45.100 0.261 0.000 0.724 173 G HN 0.307 nan 8.290 nan 0.000 0.336 174 M N -0.988 118.687 119.600 0.125 0.000 1.544 174 M HA 0.256 4.736 4.480 -0.000 0.000 0.170 174 M C -0.827 175.524 176.300 0.085 0.000 1.604 174 M CA 0.246 55.598 55.300 0.087 0.000 0.710 174 M CB 0.287 32.928 32.600 0.068 0.000 1.642 174 M HN -0.182 nan 8.290 nan 0.000 0.637 175 V N 3.611 123.581 119.914 0.093 0.000 2.434 175 V HA -0.015 4.105 4.120 -0.000 0.000 0.281 175 V C 0.639 176.784 176.094 0.085 0.000 1.005 175 V CA 0.667 63.017 62.300 0.083 0.000 1.089 175 V CB 0.112 31.987 31.823 0.087 0.000 0.978 175 V HN 0.563 nan 8.190 nan 0.000 0.474 176 E N 3.917 124.159 120.200 0.069 0.000 2.028 176 E HA -0.005 4.344 4.350 -0.000 0.000 0.190 176 E C 0.557 177.193 176.600 0.060 0.000 0.984 176 E CA 1.034 57.472 56.400 0.063 0.000 0.800 176 E CB 0.107 29.837 29.700 0.051 0.000 0.758 176 E HN 0.640 nan 8.360 nan 0.000 0.448 177 M N 1.998 121.631 119.600 0.054 0.000 2.488 177 M HA 0.277 4.757 4.480 -0.000 0.000 0.204 177 M C -2.485 173.845 176.300 0.050 0.000 0.969 177 M CA -1.584 53.746 55.300 0.050 0.000 0.720 177 M CB 1.438 34.061 32.600 0.039 0.000 1.427 177 M HN -0.106 nan 8.290 nan 0.000 0.427 178 P HA 0.137 nan 4.420 nan 0.000 0.271 178 P C -0.022 177.305 177.300 0.046 0.000 1.216 178 P CA 0.079 63.213 63.100 0.056 0.000 0.776 178 P CB 0.888 32.630 31.700 0.071 0.000 0.881 179 S N 1.431 117.154 115.700 0.038 0.000 2.641 179 S HA 0.093 4.563 4.470 -0.000 0.000 0.261 179 S C 1.467 176.084 174.600 0.027 0.000 1.257 179 S CA -0.541 57.677 58.200 0.030 0.000 0.983 179 S CB -0.073 63.142 63.200 0.024 0.000 0.990 179 S HN 0.192 nan 8.310 nan 0.000 0.572 180 V N 1.496 121.422 119.914 0.020 0.000 2.287 180 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 180 V C 2.712 178.815 176.094 0.014 0.000 1.053 180 V CA 2.461 64.770 62.300 0.015 0.000 1.027 180 V CB -1.406 30.422 31.823 0.008 0.000 0.646 180 V HN 0.843 nan 8.190 nan 0.000 0.447 181 E N 0.185 120.394 120.200 0.014 0.000 2.058 181 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 181 E C 1.972 178.584 176.600 0.020 0.000 0.997 181 E CA 1.492 57.901 56.400 0.014 0.000 0.801 181 E CB -0.532 29.176 29.700 0.013 0.000 0.746 181 E HN 0.575 nan 8.360 nan 0.000 0.450 182 D N -0.033 120.383 120.400 0.027 0.000 2.116 182 D HA -0.149 4.491 4.640 -0.000 0.000 0.193 182 D C 2.033 178.359 176.300 0.042 0.000 0.998 182 D CA 1.098 55.120 54.000 0.037 0.000 0.836 182 D CB -0.389 40.437 40.800 0.043 0.000 0.951 182 D HN 0.038 nan 8.370 nan 0.000 0.449 183 V N 1.495 121.433 119.914 0.039 0.000 2.295 183 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 183 V C 2.564 178.673 176.094 0.025 0.000 1.049 183 V CA 1.869 64.193 62.300 0.039 0.000 1.024 183 V CB -0.862 30.980 31.823 0.031 0.000 0.648 183 V HN 0.200 nan 8.190 nan 0.000 0.447 184 A N 0.458 123.286 122.820 0.015 0.000 1.865 184 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 184 A C 2.087 179.678 177.584 0.011 0.000 1.191 184 A CA 2.263 54.304 52.037 0.006 0.000 0.623 184 A CB -0.792 18.210 19.000 0.003 0.000 0.826 184 A HN 0.602 nan 8.150 nan 0.000 0.444 185 N N -0.060 118.651 118.700 0.018 0.000 2.166 185 N HA -0.101 4.639 4.740 -0.000 0.000 0.186 185 N C 1.681 177.209 175.510 0.030 0.000 1.019 185 N CA 1.555 54.618 53.050 0.022 0.000 0.856 185 N CB -0.429 38.072 38.487 0.025 0.000 0.993 185 N HN 0.590 nan 8.380 nan 0.000 0.426 186 I N 1.164 121.759 120.570 0.042 0.000 2.286 186 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 186 I C 2.342 178.484 176.117 0.041 0.000 1.115 186 I CA 0.780 62.115 61.300 0.059 0.000 1.392 186 I CB -0.228 37.825 38.000 0.088 0.000 1.065 186 I HN 0.048 nan 8.210 nan 0.000 0.418 187 A N 0.304 123.139 122.820 0.024 0.000 1.902 187 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 187 A C 2.440 180.021 177.584 -0.005 0.000 1.181 187 A CA 1.688 53.727 52.037 0.003 0.000 0.623 187 A CB -0.841 18.151 19.000 -0.013 0.000 0.818 187 A HN 0.229 nan 8.150 nan 0.000 0.443 188 V N -0.484 119.431 119.914 0.001 0.000 2.283 188 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 188 V C 2.369 178.463 176.094 -0.001 0.000 1.039 188 V CA 1.885 64.184 62.300 -0.002 0.000 1.016 188 V CB -0.589 31.235 31.823 0.002 0.000 0.650 188 V HN 0.591 nan 8.190 nan 0.000 0.449 189 I N -0.050 120.522 120.570 0.004 0.000 2.361 189 I HA -0.192 3.978 4.170 -0.000 0.000 0.251 189 I C 2.424 178.521 176.117 -0.033 0.000 1.133 189 I CA 1.581 62.880 61.300 -0.001 0.000 1.413 189 I CB -0.200 37.810 38.000 0.018 0.000 1.073 189 I HN 0.201 nan 8.210 nan 0.000 0.424 190 S N 0.569 116.248 115.700 -0.036 0.000 2.383 190 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 190 S C 2.213 176.786 174.600 -0.045 0.000 1.026 190 S CA 1.003 59.151 58.200 -0.086 0.000 0.981 190 S CB -0.552 62.629 63.200 -0.032 0.000 0.818 190 S HN 0.660 nan 8.310 nan 0.000 0.472 191 A N 1.968 124.779 122.820 -0.015 0.000 1.883 191 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 191 A C 2.021 179.640 177.584 0.059 0.000 1.186 191 A CA 1.759 53.806 52.037 0.017 0.000 0.624 191 A CB -0.474 18.524 19.000 -0.002 0.000 0.822 191 A HN 0.481 nan 8.150 nan 0.000 0.444 192 K N -1.095 119.315 120.400 0.018 0.000 2.155 192 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 192 K C 1.995 178.592 176.600 -0.004 0.000 1.052 192 K CA 1.524 57.820 56.287 0.015 0.000 0.948 192 K CB -0.250 32.252 32.500 0.004 0.000 0.728 192 K HN 0.449 nan 8.250 nan 0.000 0.448 193 T N 0.789 115.309 114.554 -0.057 0.000 2.812 193 T HA -0.087 4.263 4.350 -0.000 0.000 0.264 193 T C 1.386 176.027 174.700 -0.097 0.000 1.042 193 T CA 0.831 62.850 62.100 -0.134 0.000 1.140 193 T CB -0.268 68.378 68.868 -0.370 0.000 0.870 193 T HN 0.194 nan 8.240 nan 0.000 0.445 194 F N 2.050 121.893 119.950 -0.178 0.000 2.126 194 F HA -0.115 4.412 4.527 -0.000 0.000 0.299 194 F C 2.423 178.196 175.800 -0.044 0.000 1.096 194 F CA 1.741 59.679 58.000 -0.104 0.000 1.255 194 F CB -0.167 38.783 39.000 -0.083 0.000 0.997 194 F HN 0.162 nan 8.300 nan 0.000 0.479 195 E N 0.079 120.343 120.200 0.107 0.000 2.085 195 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 195 E C 2.184 178.739 176.600 -0.075 0.000 0.994 195 E CA 1.460 57.874 56.400 0.024 0.000 0.801 195 E CB -0.357 29.389 29.700 0.076 0.000 0.743 195 E HN 0.461 nan 8.360 nan 0.000 0.453 196 L N 0.520 121.711 121.223 -0.055 0.000 2.027 196 L HA -0.119 4.221 4.340 -0.000 0.000 0.206 196 L C 2.029 178.863 176.870 -0.061 0.000 1.074 196 L CA 1.635 56.448 54.840 -0.045 0.000 0.745 196 L CB -0.193 41.854 42.059 -0.020 0.000 0.898 196 L HN 0.198 nan 8.230 nan 0.000 0.433 197 L N -2.124 119.055 121.223 -0.074 0.000 2.298 197 L HA 0.036 4.376 4.340 -0.000 0.000 0.209 197 L C 1.970 178.841 176.870 0.001 0.000 1.084 197 L CA 0.157 54.997 54.840 0.001 0.000 0.816 197 L CB -0.105 42.015 42.059 0.102 0.000 0.967 197 L HN 0.028 nan 8.230 nan 0.000 0.460 198 V N -1.631 118.131 119.914 -0.253 0.000 3.471 198 V HA 0.024 4.144 4.120 -0.000 0.000 0.258 198 V C 0.618 176.562 176.094 -0.250 0.000 1.192 198 V CA 0.139 62.254 62.300 -0.310 0.000 1.116 198 V CB -0.378 30.886 31.823 -0.932 0.000 0.792 198 V HN 0.516 nan 8.190 nan 0.000 0.459 199 Q N 0.919 120.583 119.800 -0.227 0.000 2.459 199 Q HA -0.205 4.135 4.340 -0.000 0.000 0.322 199 Q C -0.523 175.427 176.000 -0.084 0.000 1.427 199 Q CA 0.936 56.669 55.803 -0.117 0.000 0.861 199 Q CB -1.050 27.641 28.738 -0.077 0.000 1.137 199 Q HN 0.655 nan 8.270 nan 0.000 0.394 200 D N -1.333 119.023 120.400 -0.073 0.000 2.623 200 D HA 0.337 4.977 4.640 -0.000 0.000 0.241 200 D C -0.737 175.706 176.300 0.238 0.000 1.241 200 D CA -0.600 53.446 54.000 0.076 0.000 0.788 200 D CB 1.837 42.703 40.800 0.110 0.000 1.413 200 D HN -0.054 nan 8.370 nan 0.000 0.429 201 V N 3.014 123.045 119.914 0.194 0.000 2.493 201 V HA 0.239 4.358 4.120 -0.000 0.000 0.292 201 V C -1.779 174.430 176.094 0.191 0.000 1.016 201 V CA -0.715 61.682 62.300 0.161 0.000 1.097 201 V CB 0.391 32.260 31.823 0.076 0.000 0.947 201 V HN 0.387 nan 8.190 nan 0.000 0.479 202 P HA 0.294 nan 4.420 nan 0.000 0.276 202 P C -0.785 176.406 177.300 -0.182 0.000 1.243 202 P CA -0.568 62.441 63.100 -0.153 0.000 0.768 202 P CB 0.901 32.600 31.700 -0.002 0.000 0.856 203 K N 2.881 123.104 120.400 -0.295 0.000 2.530 203 K HA 0.315 4.635 4.320 -0.000 0.000 0.230 203 K C -0.831 175.678 176.600 -0.152 0.000 1.002 203 K CA -0.623 55.568 56.287 -0.160 0.000 1.014 203 K CB 0.588 33.022 32.500 -0.110 0.000 1.286 203 K HN 0.158 nan 8.250 nan 0.000 0.480 204 V N 2.407 122.251 119.914 -0.117 0.000 2.488 204 V HA 0.513 4.633 4.120 -0.000 0.000 0.277 204 V C 0.076 176.131 176.094 -0.065 0.000 1.046 204 V CA -0.747 61.498 62.300 -0.091 0.000 0.986 204 V CB 1.155 32.932 31.823 -0.078 0.000 0.989 204 V HN 0.708 nan 8.190 nan 0.000 0.475 205 A N 7.364 130.153 122.820 -0.051 0.000 2.273 205 A HA 0.737 5.057 4.320 -0.000 0.000 0.315 205 A C -0.161 177.318 177.584 -0.176 0.000 1.256 205 A CA -0.712 51.264 52.037 -0.101 0.000 0.851 205 A CB 0.632 19.571 19.000 -0.103 0.000 1.172 205 A HN 0.691 nan 8.150 nan 0.000 0.508 206 M N 4.307 123.810 119.600 -0.161 0.000 2.264 206 M HA 0.213 4.693 4.480 -0.000 0.000 0.340 206 M C -0.209 175.957 176.300 -0.224 0.000 1.420 206 M CA 0.283 55.478 55.300 -0.175 0.000 1.254 206 M CB -0.847 31.684 32.600 -0.116 0.000 1.575 206 M HN 0.519 nan 8.290 nan 0.000 0.452 207 L N 1.646 122.678 121.223 -0.318 0.000 2.452 207 L HA 0.415 4.755 4.340 -0.000 0.000 0.267 207 L C 0.819 177.569 176.870 -0.200 0.000 1.188 207 L CA 0.193 54.827 54.840 -0.344 0.000 0.821 207 L CB 1.083 42.814 42.059 -0.547 0.000 1.102 207 L HN 0.849 nan 8.230 nan 0.000 0.470 208 S N -0.391 115.205 115.700 -0.172 0.000 2.655 208 S HA 0.242 4.712 4.470 -0.000 0.000 0.266 208 S C -0.152 174.415 174.600 -0.054 0.000 1.149 208 S CA -0.604 57.529 58.200 -0.112 0.000 0.818 208 S CB 0.604 63.680 63.200 -0.207 0.000 1.130 208 S HN 0.516 nan 8.310 nan 0.000 0.476 209 Y N 0.198 120.457 120.300 -0.069 0.000 2.482 209 Y HA 0.617 5.167 4.550 -0.000 0.000 0.270 209 Y C 0.747 176.610 175.900 -0.061 0.000 1.152 209 Y CA 0.058 58.120 58.100 -0.063 0.000 1.292 209 Y CB -0.164 38.269 38.460 -0.045 0.000 1.070 209 Y HN 0.345 nan 8.280 nan 0.000 0.528 210 S N -0.169 115.235 115.700 -0.493 0.000 2.549 210 S HA 0.448 4.918 4.470 -0.000 0.000 0.297 210 S C 0.622 175.083 174.600 -0.230 0.000 1.115 210 S CA -0.264 57.701 58.200 -0.391 0.000 1.059 210 S CB 1.656 64.538 63.200 -0.529 0.000 1.046 210 S HN 0.365 nan 8.310 nan 0.000 0.506 211 T N 2.731 117.191 114.554 -0.157 0.000 3.053 211 T HA 0.329 4.679 4.350 -0.000 0.000 0.236 211 T C -0.103 174.531 174.700 -0.111 0.000 0.996 211 T CA 0.414 62.439 62.100 -0.124 0.000 1.185 211 T CB 0.033 68.845 68.868 -0.094 0.000 0.892 211 T HN 0.360 nan 8.240 nan 0.000 0.432 212 K N 0.742 121.086 120.400 -0.094 0.000 3.088 212 K HA 0.410 4.730 4.320 -0.000 0.000 0.193 212 K C 0.243 176.800 176.600 -0.072 0.000 1.176 212 K CA 0.209 56.448 56.287 -0.080 0.000 0.907 212 K CB 0.790 33.252 32.500 -0.062 0.000 1.139 212 K HN 0.436 nan 8.250 nan 0.000 0.597 213 G N 0.969 109.717 108.800 -0.086 0.000 2.159 213 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.256 213 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.256 213 G C 0.893 175.753 174.900 -0.066 0.000 0.977 213 G CA 1.028 46.084 45.100 -0.073 0.000 0.652 213 G HN 0.506 nan 8.290 nan 0.000 0.531 214 S N -1.017 114.637 115.700 -0.076 0.000 2.469 214 S HA 0.535 5.005 4.470 -0.000 0.000 0.238 214 S C 1.152 175.726 174.600 -0.043 0.000 0.998 214 S CA 1.650 59.818 58.200 -0.054 0.000 0.957 214 S CB 0.111 63.280 63.200 -0.053 0.000 0.764 214 S HN 2.156 nan 8.310 nan 0.000 0.514 215 A N 0.075 122.848 122.820 -0.078 0.000 2.594 215 A HA 0.798 5.118 4.320 -0.000 0.000 0.291 215 A C -1.046 176.497 177.584 -0.067 0.000 1.105 215 A CA -0.966 51.048 52.037 -0.039 0.000 0.694 215 A CB 1.414 20.419 19.000 0.007 0.000 1.291 215 A HN 0.285 nan 8.150 nan 0.000 0.410 216 K N 0.482 120.878 120.400 -0.006 0.000 2.565 216 K HA 0.652 4.972 4.320 -0.000 0.000 0.249 216 K C -0.889 175.732 176.600 0.036 0.000 0.958 216 K CA 0.202 56.482 56.287 -0.012 0.000 0.806 216 K CB 1.616 34.108 32.500 -0.012 0.000 1.194 216 K HN 1.373 nan 8.250 nan 0.000 0.434 217 S N 1.909 117.631 115.700 0.036 0.000 2.661 217 S HA 0.212 4.682 4.470 -0.000 0.000 0.268 217 S C 0.512 175.140 174.600 0.046 0.000 1.162 217 S CA -0.895 57.346 58.200 0.069 0.000 0.817 217 S CB 1.327 64.624 63.200 0.162 0.000 1.141 217 S HN 0.711 nan 8.310 nan 0.000 0.477 218 K N -0.001 120.428 120.400 0.048 0.000 2.103 218 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 218 K C 1.693 178.316 176.600 0.039 0.000 1.048 218 K CA 1.792 58.099 56.287 0.034 0.000 0.930 218 K CB -0.701 31.817 32.500 0.030 0.000 0.716 218 K HN 0.664 nan 8.250 nan 0.000 0.444 219 L N 0.198 121.464 121.223 0.072 0.000 2.093 219 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 219 L C 2.630 179.520 176.870 0.034 0.000 1.085 219 L CA 1.415 56.305 54.840 0.082 0.000 0.755 219 L CB -0.605 41.556 42.059 0.170 0.000 0.904 219 L HN 0.253 nan 8.230 nan 0.000 0.435 220 T N -0.638 113.916 114.554 -0.001 0.000 2.821 220 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 220 T C 1.730 176.389 174.700 -0.069 0.000 1.046 220 T CA 1.323 63.361 62.100 -0.102 0.000 1.139 220 T CB -0.007 68.763 68.868 -0.164 0.000 0.871 220 T HN 0.390 nan 8.240 nan 0.000 0.454 221 E N 0.676 120.856 120.200 -0.034 0.000 2.107 221 E HA 0.046 4.396 4.350 -0.000 0.000 0.191 221 E C 2.520 179.107 176.600 -0.022 0.000 0.982 221 E CA 0.777 57.161 56.400 -0.028 0.000 0.809 221 E CB -0.175 29.516 29.700 -0.015 0.000 0.756 221 E HN 0.467 nan 8.360 nan 0.000 0.459 222 A N 1.106 123.920 122.820 -0.011 0.000 1.873 222 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 222 A C 2.401 179.974 177.584 -0.017 0.000 1.193 222 A CA 2.213 54.246 52.037 -0.006 0.000 0.629 222 A CB -1.109 17.896 19.000 0.009 0.000 0.826 222 A HN 0.204 nan 8.150 nan 0.000 0.447 223 T N 0.224 114.760 114.554 -0.031 0.000 2.708 223 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 223 T C 1.814 176.482 174.700 -0.054 0.000 1.037 223 T CA 1.541 63.611 62.100 -0.048 0.000 1.146 223 T CB -0.427 68.395 68.868 -0.076 0.000 0.865 223 T HN 0.418 nan 8.240 nan 0.000 0.435 224 I N 1.337 121.872 120.570 -0.058 0.000 2.226 224 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 224 I C 2.877 178.971 176.117 -0.038 0.000 1.100 224 I CA 1.093 62.361 61.300 -0.054 0.000 1.374 224 I CB -0.416 37.551 38.000 -0.055 0.000 1.057 224 I HN 0.200 nan 8.210 nan 0.000 0.413 225 A N -0.320 122.483 122.820 -0.029 0.000 1.930 225 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 225 A C 2.459 180.033 177.584 -0.018 0.000 1.175 225 A CA 1.901 53.926 52.037 -0.020 0.000 0.627 225 A CB -0.573 18.419 19.000 -0.014 0.000 0.815 225 A HN 0.354 nan 8.150 nan 0.000 0.443 226 S N -0.600 115.089 115.700 -0.019 0.000 2.402 226 S HA -0.098 4.372 4.470 -0.000 0.000 0.229 226 S C 2.029 176.615 174.600 -0.023 0.000 1.021 226 S CA 1.605 59.795 58.200 -0.016 0.000 0.974 226 S CB -0.370 62.822 63.200 -0.013 0.000 0.800 226 S HN 0.706 nan 8.310 nan 0.000 0.484 227 T N 2.244 116.778 114.554 -0.033 0.000 2.643 227 T HA -0.071 4.279 4.350 -0.000 0.000 0.264 227 T C 1.824 176.506 174.700 -0.030 0.000 1.045 227 T CA 1.176 63.253 62.100 -0.038 0.000 1.155 227 T CB -0.201 68.637 68.868 -0.049 0.000 0.863 227 T HN 0.368 nan 8.240 nan 0.000 0.420 228 K N 0.438 120.822 120.400 -0.028 0.000 2.063 228 K HA -0.070 4.250 4.320 -0.000 0.000 0.208 228 K C 2.214 178.803 176.600 -0.017 0.000 1.048 228 K CA 0.997 57.270 56.287 -0.022 0.000 0.928 228 K CB -0.427 32.061 32.500 -0.021 0.000 0.713 228 K HN 0.108 nan 8.250 nan 0.000 0.442 229 L N 1.207 122.421 121.223 -0.014 0.000 1.989 229 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 229 L C 2.194 179.058 176.870 -0.010 0.000 1.071 229 L CA 2.078 56.912 54.840 -0.010 0.000 0.749 229 L CB -0.893 41.163 42.059 -0.006 0.000 0.890 229 L HN 0.149 nan 8.230 nan 0.000 0.431 230 A N -1.187 121.625 122.820 -0.012 0.000 1.940 230 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 230 A C 2.180 179.756 177.584 -0.014 0.000 1.176 230 A CA 1.886 53.916 52.037 -0.012 0.000 0.631 230 A CB -0.624 18.366 19.000 -0.016 0.000 0.814 230 A HN 0.701 nan 8.150 nan 0.000 0.446 231 Q N -0.808 118.982 119.800 -0.017 0.000 2.170 231 Q HA -0.166 4.174 4.340 -0.000 0.000 0.203 231 Q C 1.856 177.849 176.000 -0.012 0.000 0.976 231 Q CA 1.337 57.131 55.803 -0.016 0.000 0.858 231 Q CB -0.089 28.637 28.738 -0.019 0.000 0.907 231 Q HN 0.597 nan 8.270 nan 0.000 0.433 232 E N 0.613 120.807 120.200 -0.011 0.000 2.072 232 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 232 E C 2.060 178.656 176.600 -0.006 0.000 0.982 232 E CA 0.713 57.108 56.400 -0.008 0.000 0.803 232 E CB -0.103 29.592 29.700 -0.007 0.000 0.755 232 E HN 0.379 nan 8.360 nan 0.000 0.453 233 L N -0.014 121.206 121.223 -0.005 0.000 2.141 233 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 233 L C 0.960 177.828 176.870 -0.003 0.000 1.094 233 L CA 0.985 55.823 54.840 -0.003 0.000 0.763 233 L CB -0.065 41.993 42.059 -0.001 0.000 0.908 233 L HN -0.059 nan 8.230 nan 0.000 0.437 234 A N -0.860 121.957 122.820 -0.005 0.000 3.156 234 A HA 0.394 4.714 4.320 -0.000 0.000 0.311 234 A C -1.959 175.621 177.584 -0.007 0.000 1.129 234 A CA -0.729 51.306 52.037 -0.005 0.000 0.809 234 A CB 0.211 19.209 19.000 -0.004 0.000 1.257 234 A HN -0.107 nan 8.150 nan 0.000 0.491 235 P HA -0.086 nan 4.420 nan 0.000 0.223 235 P C 0.151 177.447 177.300 -0.007 0.000 1.151 235 P CA 1.053 64.149 63.100 -0.008 0.000 0.787 235 P CB 0.308 32.004 31.700 -0.006 0.000 0.788 236 D N -0.356 120.041 120.400 -0.004 0.000 2.349 236 D HA 0.116 4.756 4.640 -0.000 0.000 0.224 236 D C 0.912 177.210 176.300 -0.003 0.000 1.029 236 D CA 0.313 54.312 54.000 -0.003 0.000 0.879 236 D CB 0.221 41.021 40.800 -0.000 0.000 0.906 236 D HN 0.303 nan 8.370 nan 0.000 0.528 237 I N 0.824 121.390 120.570 -0.006 0.000 2.437 237 I HA 0.299 4.469 4.170 -0.000 0.000 0.298 237 I C 0.254 176.361 176.117 -0.017 0.000 0.984 237 I CA -1.089 60.205 61.300 -0.009 0.000 1.214 237 I CB 1.806 39.799 38.000 -0.010 0.000 1.365 237 I HN -0.198 nan 8.210 nan 0.000 0.469 238 A N 8.168 130.975 122.820 -0.022 0.000 2.376 238 A HA 0.605 4.925 4.320 -0.000 0.000 0.298 238 A C -0.361 177.199 177.584 -0.040 0.000 1.271 238 A CA 0.066 52.086 52.037 -0.028 0.000 0.926 238 A CB -0.538 18.446 19.000 -0.027 0.000 1.141 238 A HN 0.620 nan 8.150 nan 0.000 0.539 239 I N 2.483 123.030 120.570 -0.037 0.000 2.468 239 I HA 0.306 4.476 4.170 -0.000 0.000 0.285 239 I C -1.095 174.995 176.117 -0.045 0.000 1.039 239 I CA -0.532 60.742 61.300 -0.044 0.000 1.074 239 I CB 2.163 40.140 38.000 -0.039 0.000 1.228 239 I HN 0.511 nan 8.210 nan 0.000 0.436 240 D N 3.966 124.334 120.400 -0.053 0.000 2.433 240 D HA 0.757 5.397 4.640 -0.000 0.000 0.236 240 D C -0.580 175.676 176.300 -0.073 0.000 1.026 240 D CA -0.257 53.709 54.000 -0.056 0.000 0.884 240 D CB 2.653 43.422 40.800 -0.052 0.000 1.384 240 D HN 0.649 nan 8.370 nan 0.000 0.477 241 G N 1.016 109.772 108.800 -0.074 0.000 2.662 241 G HA2 0.525 4.485 3.960 -0.000 0.000 0.302 241 G HA3 0.525 4.485 3.960 -0.000 0.000 0.302 241 G C -0.991 173.851 174.900 -0.097 0.000 1.389 241 G CA -0.598 44.451 45.100 -0.086 0.000 0.998 241 G HN 0.580 nan 8.290 nan 0.000 0.502 242 E N 0.734 120.862 120.200 -0.120 0.000 5.278 242 E HA -0.149 4.201 4.350 -0.000 0.000 0.173 242 E C -1.504 175.007 176.600 -0.148 0.000 1.365 242 E CA 0.106 56.420 56.400 -0.144 0.000 1.205 242 E CB -0.970 28.648 29.700 -0.137 0.000 1.015 242 E HN 0.509 nan 8.360 nan 0.000 0.350 243 L N 3.467 124.588 121.223 -0.170 0.000 2.431 243 L HA 0.411 4.750 4.340 -0.000 0.000 0.266 243 L C 0.502 177.249 176.870 -0.204 0.000 0.978 243 L CA -0.942 53.795 54.840 -0.171 0.000 0.822 243 L CB 2.011 43.971 42.059 -0.166 0.000 1.310 243 L HN 0.366 nan 8.230 nan 0.000 0.409 244 Q N 0.669 120.364 119.800 -0.175 0.000 2.382 244 Q HA 0.165 4.505 4.340 -0.000 0.000 0.229 244 Q C 0.930 176.787 176.000 -0.237 0.000 1.006 244 Q CA -0.525 55.172 55.803 -0.176 0.000 0.916 244 Q CB 1.835 30.505 28.738 -0.115 0.000 1.235 244 Q HN 0.458 nan 8.270 nan 0.000 0.512 245 V N 1.459 121.206 119.914 -0.277 0.000 2.407 245 V HA -0.282 3.838 4.120 -0.000 0.000 0.248 245 V C 1.758 177.707 176.094 -0.242 0.000 1.055 245 V CA 2.310 64.384 62.300 -0.375 0.000 1.049 245 V CB -0.754 30.862 31.823 -0.344 0.000 0.662 245 V HN 0.890 nan 8.190 nan 0.000 0.455 246 D N 1.234 121.530 120.400 -0.173 0.000 2.117 246 D HA -0.109 4.531 4.640 -0.000 0.000 0.198 246 D C 2.014 178.235 176.300 -0.131 0.000 0.982 246 D CA 1.615 55.525 54.000 -0.150 0.000 0.828 246 D CB -0.482 40.257 40.800 -0.102 0.000 0.967 246 D HN 0.388 nan 8.370 nan 0.000 0.464 247 A N 0.908 123.659 122.820 -0.114 0.000 1.969 247 A HA 0.237 4.557 4.320 -0.000 0.000 0.218 247 A C 2.408 179.941 177.584 -0.085 0.000 1.169 247 A CA 1.866 53.851 52.037 -0.088 0.000 0.635 247 A CB -0.777 18.172 19.000 -0.086 0.000 0.810 247 A HN 0.361 nan 8.150 nan 0.000 0.445 248 A N 0.373 123.122 122.820 -0.118 0.000 1.930 248 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 248 A C 2.023 179.614 177.584 0.011 0.000 1.175 248 A CA 1.589 53.580 52.037 -0.078 0.000 0.627 248 A CB -0.531 18.371 19.000 -0.162 0.000 0.815 248 A HN 1.014 nan 8.150 nan 0.000 0.443 249 I N -4.451 116.104 120.570 -0.025 0.000 4.187 249 I HA 0.298 4.468 4.170 -0.000 0.000 0.326 249 I C -0.462 175.593 176.117 -0.102 0.000 1.302 249 I CA -0.039 61.262 61.300 0.000 0.000 1.196 249 I CB 0.688 38.708 38.000 0.034 0.000 1.095 249 I HN -0.117 nan 8.210 nan 0.000 0.411 250 V N 4.055 123.882 119.914 -0.145 0.000 2.311 250 V HA 0.309 4.429 4.120 -0.000 0.000 0.275 250 V C -1.466 174.650 176.094 0.037 0.000 1.022 250 V CA -1.102 61.165 62.300 -0.055 0.000 0.830 250 V CB 0.885 32.644 31.823 -0.105 0.000 1.012 250 V HN -0.014 nan 8.190 nan 0.000 0.452 251 P HA -0.212 nan 4.420 nan 0.000 0.216 251 P C 1.717 179.045 177.300 0.047 0.000 1.157 251 P CA 1.344 64.486 63.100 0.071 0.000 0.880 251 P CB 0.312 32.066 31.700 0.090 0.000 0.791 252 K N -0.215 120.219 120.400 0.055 0.000 2.057 252 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 252 K C 1.756 178.368 176.600 0.019 0.000 1.049 252 K CA 1.366 57.675 56.287 0.037 0.000 0.931 252 K CB -0.441 32.086 32.500 0.044 0.000 0.714 252 K HN -0.069 nan 8.250 nan 0.000 0.440 253 V N 1.174 121.094 119.914 0.010 0.000 2.453 253 V HA -0.179 3.941 4.120 -0.000 0.000 0.247 253 V C 2.426 178.511 176.094 -0.015 0.000 1.048 253 V CA 1.761 64.056 62.300 -0.009 0.000 1.049 253 V CB -0.585 31.222 31.823 -0.027 0.000 0.672 253 V HN 0.458 nan 8.190 nan 0.000 0.457 254 A N 0.370 123.183 122.820 -0.012 0.000 1.908 254 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 254 A C 2.467 180.045 177.584 -0.009 0.000 1.181 254 A CA 2.139 54.167 52.037 -0.014 0.000 0.627 254 A CB -0.838 18.159 19.000 -0.005 0.000 0.818 254 A HN 0.568 nan 8.150 nan 0.000 0.445 255 A N 0.238 123.059 122.820 0.001 0.000 1.917 255 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 255 A C 2.506 180.088 177.584 -0.004 0.000 1.182 255 A CA 2.678 54.715 52.037 0.002 0.000 0.633 255 A CB -0.904 18.102 19.000 0.009 0.000 0.819 255 A HN 0.883 nan 8.150 nan 0.000 0.448 256 S N -0.522 115.174 115.700 -0.005 0.000 2.388 256 S HA 0.006 4.476 4.470 -0.000 0.000 0.223 256 S C 1.760 176.351 174.600 -0.015 0.000 1.034 256 S CA 1.058 59.253 58.200 -0.008 0.000 0.963 256 S CB -0.195 63.001 63.200 -0.006 0.000 0.827 256 S HN 0.615 nan 8.310 nan 0.000 0.481 257 K N 1.309 121.696 120.400 -0.021 0.000 2.284 257 K HA 0.378 4.698 4.320 -0.000 0.000 0.198 257 K C 0.421 177.000 176.600 -0.036 0.000 1.048 257 K CA 0.687 56.956 56.287 -0.030 0.000 0.987 257 K CB 0.276 32.754 32.500 -0.037 0.000 0.800 257 K HN 0.377 nan 8.250 nan 0.000 0.486 258 A N 2.764 125.564 122.820 -0.032 0.000 3.355 258 A HA 0.265 4.585 4.320 -0.000 0.000 0.290 258 A C -2.702 174.867 177.584 -0.024 0.000 0.973 258 A CA -1.212 50.805 52.037 -0.034 0.000 0.933 258 A CB 0.092 19.066 19.000 -0.044 0.000 1.138 258 A HN -0.084 nan 8.150 nan 0.000 0.490 259 P HA 0.271 nan 4.420 nan 0.000 0.268 259 P C 0.827 178.119 177.300 -0.014 0.000 1.205 259 P CA 1.412 64.504 63.100 -0.013 0.000 0.771 259 P CB 0.800 32.493 31.700 -0.012 0.000 0.858 260 G N 1.170 109.964 108.800 -0.010 0.000 2.372 260 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.297 260 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.297 260 G C 0.109 175.001 174.900 -0.013 0.000 1.005 260 G CA 0.404 45.498 45.100 -0.009 0.000 1.173 260 G HN 0.823 nan 8.290 nan 0.000 0.511 261 S N 0.096 115.787 115.700 -0.014 0.000 2.532 261 S HA 0.787 5.257 4.470 -0.000 0.000 0.301 261 S C -0.469 174.122 174.600 -0.015 0.000 1.083 261 S CA -0.989 57.199 58.200 -0.019 0.000 1.025 261 S CB 1.961 65.146 63.200 -0.026 0.000 1.056 261 S HN 0.003 nan 8.310 nan 0.000 0.494 262 P HA 0.022 nan 4.420 nan 0.000 0.222 262 P C 0.889 178.179 177.300 -0.017 0.000 1.147 262 P CA 0.586 63.676 63.100 -0.016 0.000 0.790 262 P CB 0.154 31.843 31.700 -0.019 0.000 0.780 263 V N -1.285 118.616 119.914 -0.022 0.000 2.996 263 V HA 0.271 4.391 4.120 -0.000 0.000 0.235 263 V C 1.085 177.172 176.094 -0.012 0.000 1.205 263 V CA 0.324 62.610 62.300 -0.023 0.000 1.225 263 V CB -1.076 30.725 31.823 -0.036 0.000 0.995 263 V HN -0.014 nan 8.190 nan 0.000 0.484 264 A N 0.813 123.621 122.820 -0.021 0.000 2.580 264 A HA 0.364 4.684 4.320 -0.000 0.000 0.244 264 A C 1.622 179.206 177.584 0.001 0.000 1.045 264 A CA 1.225 53.250 52.037 -0.020 0.000 0.761 264 A CB -0.897 18.086 19.000 -0.030 0.000 0.962 264 A HN 1.631 nan 8.150 nan 0.000 0.512 265 G N 1.958 110.765 108.800 0.012 0.000 2.241 265 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.244 265 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.244 265 G C 0.638 175.583 174.900 0.076 0.000 0.998 265 G CA 0.736 45.860 45.100 0.040 0.000 0.621 265 G HN 0.868 nan 8.290 nan 0.000 0.519 266 K N 0.198 120.634 120.400 0.061 0.000 2.520 266 K HA 0.627 4.947 4.320 -0.000 0.000 0.206 266 K C 0.920 177.549 176.600 0.047 0.000 1.122 266 K CA 0.290 56.614 56.287 0.060 0.000 1.045 266 K CB 1.471 33.989 32.500 0.031 0.000 0.932 266 K HN 0.628 nan 8.250 nan 0.000 0.571 267 A N 2.308 125.178 122.820 0.083 0.000 2.531 267 A HA 0.045 4.365 4.320 -0.000 0.000 0.236 267 A C 0.488 178.122 177.584 0.083 0.000 1.062 267 A CA 0.311 52.405 52.037 0.095 0.000 0.760 267 A CB -0.061 19.053 19.000 0.190 0.000 0.995 267 A HN 0.530 nan 8.150 nan 0.000 0.501 268 N N -0.229 118.406 118.700 -0.108 0.000 2.082 268 N HA 0.205 4.945 4.740 -0.000 0.000 0.228 268 N C -0.993 174.307 175.510 -0.350 0.000 1.341 268 N CA 0.038 52.894 53.050 -0.323 0.000 0.873 268 N CB 0.515 38.720 38.487 -0.470 0.000 1.137 268 N HN 0.249 nan 8.380 nan 0.000 0.505 269 V N 1.674 121.468 119.914 -0.200 0.000 2.483 269 V HA 0.493 4.612 4.120 -0.000 0.000 0.297 269 V C -1.380 174.815 176.094 0.168 0.000 1.027 269 V CA -0.684 61.559 62.300 -0.096 0.000 0.855 269 V CB 1.450 33.145 31.823 -0.213 0.000 0.995 269 V HN -0.023 nan 8.190 nan 0.000 0.424 270 F N 5.067 124.955 119.950 -0.104 0.000 2.427 270 F HA 0.600 5.127 4.527 -0.000 0.000 0.346 270 F C 0.037 175.509 175.800 -0.546 0.000 1.120 270 F CA -1.746 55.976 58.000 -0.464 0.000 1.033 270 F CB 1.651 40.140 39.000 -0.852 0.000 1.126 270 F HN 0.174 nan 8.300 nan 0.000 0.462 271 I N 5.048 125.377 120.570 -0.402 0.000 2.362 271 I HA 0.290 4.460 4.170 -0.000 0.000 0.289 271 I C -0.397 175.431 176.117 -0.482 0.000 0.994 271 I CA -0.742 60.380 61.300 -0.298 0.000 1.158 271 I CB 0.805 38.735 38.000 -0.117 0.000 1.315 271 I HN 0.261 nan 8.210 nan 0.000 0.451 272 F N 6.868 126.830 119.950 0.020 0.000 2.399 272 F HA 0.409 4.936 4.527 -0.000 0.000 0.328 272 F C -1.145 174.664 175.800 0.014 0.000 1.084 272 F CA -1.709 56.290 58.000 -0.001 0.000 1.053 272 F CB 0.180 39.193 39.000 0.021 0.000 1.209 272 F HN 0.319 nan 8.300 nan 0.000 0.502 273 P HA -0.043 nan 4.420 nan 0.000 0.218 273 P C -0.982 176.391 177.300 0.122 0.000 1.149 273 P CA 1.419 64.588 63.100 0.116 0.000 0.817 273 P CB 0.023 31.782 31.700 0.098 0.000 0.785 274 D N -4.610 115.880 120.400 0.151 0.000 2.792 274 D HA 0.030 4.670 4.640 -0.000 0.000 0.335 274 D C 0.217 176.576 176.300 0.098 0.000 1.353 274 D CA -0.735 53.333 54.000 0.114 0.000 0.839 274 D CB -0.272 40.574 40.800 0.076 0.000 1.396 274 D HN -0.305 nan 8.370 nan 0.000 0.479 275 L N 0.511 121.778 121.223 0.075 0.000 2.201 275 L HA 0.077 4.417 4.340 -0.000 0.000 0.212 275 L C 1.404 178.279 176.870 0.008 0.000 1.105 275 L CA 1.642 56.516 54.840 0.055 0.000 0.775 275 L CB -1.408 40.692 42.059 0.069 0.000 0.913 275 L HN 0.427 nan 8.230 nan 0.000 0.440 276 N N -0.497 118.206 118.700 0.006 0.000 2.007 276 N HA -0.209 4.531 4.740 -0.000 0.000 0.197 276 N C 1.919 177.391 175.510 -0.063 0.000 1.050 276 N CA 2.159 55.197 53.050 -0.020 0.000 0.856 276 N CB -0.818 37.666 38.487 -0.006 0.000 1.050 276 N HN 0.409 nan 8.380 nan 0.000 0.423 277 C N 0.148 119.419 119.300 -0.048 0.000 2.413 277 C HA -0.032 4.428 4.460 -0.000 0.000 0.276 277 C C 2.713 177.453 174.990 -0.417 0.000 1.248 277 C CA 0.618 59.578 59.018 -0.097 0.000 1.742 277 C CB -1.568 26.227 27.740 0.092 0.000 2.017 277 C HN 0.547 nan 8.230 nan 0.000 0.481 278 G N 0.575 109.084 108.800 -0.485 0.000 2.433 278 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 278 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 278 G C 1.464 176.145 174.900 -0.366 0.000 1.186 278 G CA 1.342 45.947 45.100 -0.824 0.000 0.779 278 G HN 0.594 nan 8.290 nan 0.000 0.543 279 N N 0.207 118.824 118.700 -0.139 0.000 2.142 279 N HA 0.008 4.748 4.740 -0.000 0.000 0.186 279 N C 2.227 177.614 175.510 -0.204 0.000 1.023 279 N CA 0.817 53.834 53.050 -0.054 0.000 0.852 279 N CB -0.196 38.282 38.487 -0.014 0.000 0.998 279 N HN 0.368 nan 8.380 nan 0.000 0.424 280 I N 0.179 120.637 120.570 -0.186 0.000 2.226 280 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 280 I C 2.230 178.251 176.117 -0.161 0.000 1.100 280 I CA 1.081 62.276 61.300 -0.176 0.000 1.374 280 I CB -0.356 37.572 38.000 -0.121 0.000 1.057 280 I HN 0.223 nan 8.210 nan 0.000 0.413 281 A N 0.582 123.304 122.820 -0.163 0.000 1.902 281 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 281 A C 2.294 179.992 177.584 0.190 0.000 1.181 281 A CA 1.850 53.880 52.037 -0.011 0.000 0.623 281 A CB -0.989 17.899 19.000 -0.188 0.000 0.818 281 A HN 0.585 nan 8.150 nan 0.000 0.443 282 Y N 0.686 120.995 120.300 0.014 0.000 2.133 282 Y HA -0.116 4.434 4.550 -0.000 0.000 0.287 282 Y C 1.930 177.693 175.900 -0.228 0.000 1.134 282 Y CA 1.865 59.871 58.100 -0.156 0.000 1.133 282 Y CB -0.483 37.684 38.460 -0.489 0.000 0.987 282 Y HN 0.100 nan 8.280 nan 0.000 0.502 283 K N 0.994 120.889 120.400 -0.842 0.000 2.063 283 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 283 K C 2.312 178.739 176.600 -0.289 0.000 1.048 283 K CA 1.855 57.720 56.287 -0.703 0.000 0.928 283 K CB -0.762 31.386 32.500 -0.586 0.000 0.713 283 K HN 0.508 nan 8.250 nan 0.000 0.442 284 I N 1.006 121.474 120.570 -0.171 0.000 2.226 284 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 284 I C 2.479 178.579 176.117 -0.029 0.000 1.100 284 I CA 1.097 62.353 61.300 -0.073 0.000 1.374 284 I CB -0.365 37.618 38.000 -0.028 0.000 1.057 284 I HN 0.072 nan 8.210 nan 0.000 0.413 285 A N 0.025 122.851 122.820 0.010 0.000 1.877 285 A HA -0.284 4.036 4.320 -0.000 0.000 0.216 285 A C 2.308 179.875 177.584 -0.028 0.000 1.186 285 A CA 1.814 53.863 52.037 0.020 0.000 0.620 285 A CB -0.741 18.271 19.000 0.021 0.000 0.822 285 A HN 0.481 nan 8.150 nan 0.000 0.443 286 Q N -1.082 118.684 119.800 -0.058 0.000 2.030 286 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 286 Q C 2.215 178.183 176.000 -0.053 0.000 0.986 286 Q CA 1.620 57.389 55.803 -0.056 0.000 0.843 286 Q CB -0.055 28.653 28.738 -0.050 0.000 0.904 286 Q HN 0.473 nan 8.270 nan 0.000 0.420 287 R N -0.338 120.118 120.500 -0.074 0.000 2.140 287 R HA 0.105 4.445 4.340 -0.000 0.000 0.213 287 R C 2.219 178.498 176.300 -0.035 0.000 1.059 287 R CA 0.559 56.624 56.100 -0.058 0.000 1.000 287 R CB -0.112 30.140 30.300 -0.080 0.000 0.910 287 R HN 0.359 nan 8.270 nan 0.000 0.455 288 L N -0.459 120.746 121.223 -0.029 0.000 2.221 288 L HA 0.219 4.559 4.340 -0.000 0.000 0.202 288 L C 2.111 178.985 176.870 0.007 0.000 1.074 288 L CA 0.791 55.625 54.840 -0.011 0.000 0.795 288 L CB -0.357 41.696 42.059 -0.010 0.000 0.960 288 L HN 0.026 nan 8.230 nan 0.000 0.458 289 A N -0.411 122.416 122.820 0.012 0.000 2.218 289 A HA -0.006 4.314 4.320 -0.000 0.000 0.209 289 A C 1.064 178.664 177.584 0.027 0.000 1.168 289 A CA 0.133 52.190 52.037 0.032 0.000 0.804 289 A CB -0.146 18.883 19.000 0.047 0.000 0.834 289 A HN 0.371 nan 8.150 nan 0.000 0.482 290 K N -1.839 118.565 120.400 0.008 0.000 3.160 290 K HA -0.184 4.136 4.320 -0.000 0.000 0.280 290 K C 0.282 176.887 176.600 0.007 0.000 1.154 290 K CA 0.314 56.605 56.287 0.006 0.000 0.822 290 K CB -2.390 30.119 32.500 0.015 0.000 1.239 290 K HN 0.738 nan 8.250 nan 0.000 0.489 291 A N 1.066 123.885 122.820 -0.003 0.000 2.386 291 A HA 0.347 4.667 4.320 -0.000 0.000 0.248 291 A C 0.299 177.852 177.584 -0.053 0.000 1.082 291 A CA -0.189 51.843 52.037 -0.009 0.000 0.789 291 A CB 0.575 19.561 19.000 -0.024 0.000 1.025 291 A HN 0.241 nan 8.150 nan 0.000 0.490 292 E N -0.093 120.067 120.200 -0.067 0.000 2.343 292 E HA 0.597 4.947 4.350 -0.000 0.000 0.269 292 E C -0.440 175.932 176.600 -0.379 0.000 1.047 292 E CA 0.530 56.807 56.400 -0.206 0.000 0.874 292 E CB 1.208 30.843 29.700 -0.109 0.000 1.033 292 E HN 0.878 nan 8.360 nan 0.000 0.409 293 A N 4.217 126.681 122.820 -0.594 0.000 2.414 293 A HA 0.506 4.826 4.320 -0.000 0.000 0.286 293 A C -1.797 175.520 177.584 -0.445 0.000 1.073 293 A CA -0.620 51.180 52.037 -0.395 0.000 0.727 293 A CB 0.364 19.287 19.000 -0.127 0.000 1.215 293 A HN 0.565 nan 8.150 nan 0.000 0.430 294 Y N 1.754 122.105 120.300 0.086 0.000 2.328 294 Y HA 0.688 5.238 4.550 -0.000 0.000 0.337 294 Y C 1.042 176.784 175.900 -0.263 0.000 0.966 294 Y CA 0.560 58.655 58.100 -0.008 0.000 1.136 294 Y CB 2.127 40.606 38.460 0.032 0.000 1.170 294 Y HN 1.403 nan 8.280 nan 0.000 0.470 295 G N 3.063 111.663 108.800 -0.335 0.000 2.250 295 G HA2 -0.022 3.937 3.960 -0.000 0.000 0.252 295 G HA3 -0.022 3.937 3.960 -0.000 0.000 0.252 295 G C -3.286 170.971 174.900 -1.072 0.000 1.325 295 G CA -1.353 43.191 45.100 -0.927 0.000 1.091 295 G HN 0.350 nan 8.290 nan 0.000 0.476 296 P HA 0.467 nan 4.420 nan 0.000 0.271 296 P C -0.418 176.332 177.300 -0.917 0.000 1.216 296 P CA 0.221 62.441 63.100 -1.467 0.000 0.771 296 P CB 0.685 32.020 31.700 -0.609 0.000 0.864 297 I N 2.403 122.249 120.570 -1.206 0.000 2.359 297 I HA 0.230 4.400 4.170 -0.000 0.000 0.294 297 I C 1.369 176.943 176.117 -0.906 0.000 0.987 297 I CA -0.445 60.183 61.300 -1.119 0.000 1.225 297 I CB 1.456 38.569 38.000 -1.478 0.000 1.366 297 I HN 0.317 nan 8.210 nan 0.000 0.466 298 T N 3.238 117.591 114.554 -0.335 0.000 2.882 298 T HA 0.548 4.898 4.350 -0.000 0.000 0.287 298 T C -0.477 174.316 174.700 0.156 0.000 1.014 298 T CA -0.675 61.392 62.100 -0.056 0.000 1.049 298 T CB 1.345 70.188 68.868 -0.043 0.000 1.001 298 T HN 0.714 nan 8.240 nan 0.000 0.525 299 Q N -0.026 119.898 119.800 0.208 0.000 2.377 299 Q HA 0.569 4.909 4.340 -0.000 0.000 0.279 299 Q C 0.267 176.332 176.000 0.108 0.000 1.049 299 Q CA -0.992 54.928 55.803 0.194 0.000 0.825 299 Q CB 1.383 30.267 28.738 0.242 0.000 1.401 299 Q HN 1.365 nan 8.270 nan 0.000 0.404 300 G N 0.858 109.702 108.800 0.074 0.000 2.176 300 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.232 300 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.232 300 G C -0.234 174.686 174.900 0.033 0.000 0.986 300 G CA 0.026 45.155 45.100 0.048 0.000 0.643 300 G HN 0.443 nan 8.290 nan 0.000 0.522 301 L N 0.140 121.381 121.223 0.029 0.000 2.399 301 L HA 0.666 5.006 4.340 -0.000 0.000 0.265 301 L C 1.972 178.847 176.870 0.008 0.000 1.089 301 L CA -0.239 54.608 54.840 0.012 0.000 0.802 301 L CB 1.242 43.303 42.059 0.003 0.000 1.180 301 L HN 0.129 nan 8.230 nan 0.000 0.454 302 A N 1.058 123.877 122.820 -0.001 0.000 2.066 302 A HA 0.041 4.361 4.320 -0.000 0.000 0.218 302 A C 0.623 178.203 177.584 -0.006 0.000 1.157 302 A CA 1.142 53.176 52.037 -0.004 0.000 0.670 302 A CB -0.090 18.904 19.000 -0.009 0.000 0.804 302 A HN 0.557 nan 8.150 nan 0.000 0.453 303 K N -0.695 119.699 120.400 -0.009 0.000 2.469 303 K HA 0.424 4.744 4.320 -0.000 0.000 0.254 303 K C -3.330 173.264 176.600 -0.011 0.000 0.939 303 K CA -2.337 53.943 56.287 -0.012 0.000 0.812 303 K CB 1.499 33.986 32.500 -0.022 0.000 1.301 303 K HN -0.213 nan 8.250 nan 0.000 0.433 304 P HA 0.179 nan 4.420 nan 0.000 0.268 304 P C -0.543 176.741 177.300 -0.027 0.000 1.282 304 P CA -0.111 62.984 63.100 -0.009 0.000 0.880 304 P CB 0.128 31.827 31.700 -0.002 0.000 0.971 305 I N 3.465 124.013 120.570 -0.037 0.000 2.390 305 I HA 0.292 4.461 4.170 -0.000 0.000 0.283 305 I C 0.309 176.384 176.117 -0.070 0.000 1.016 305 I CA -0.594 60.673 61.300 -0.054 0.000 1.151 305 I CB 0.711 38.674 38.000 -0.062 0.000 1.293 305 I HN 0.215 nan 8.210 nan 0.000 0.458 306 N N 3.812 122.464 118.700 -0.081 0.000 2.430 306 N HA 0.367 5.107 4.740 -0.000 0.000 0.298 306 N C -0.707 174.736 175.510 -0.112 0.000 1.130 306 N CA -0.706 52.273 53.050 -0.119 0.000 0.894 306 N CB 1.964 40.369 38.487 -0.136 0.000 1.209 306 N HN 0.456 nan 8.380 nan 0.000 0.503 307 D N 0.653 120.966 120.400 -0.145 0.000 2.387 307 D HA 0.556 5.196 4.640 -0.000 0.000 0.255 307 D C -1.047 175.184 176.300 -0.115 0.000 1.081 307 D CA -0.238 53.696 54.000 -0.109 0.000 0.994 307 D CB 0.945 41.681 40.800 -0.106 0.000 1.127 307 D HN 0.258 nan 8.370 nan 0.000 0.513 308 L N 0.157 121.352 121.223 -0.047 0.000 2.376 308 L HA 0.347 4.687 4.340 -0.000 0.000 0.258 308 L C -0.117 176.784 176.870 0.051 0.000 1.013 308 L CA -1.136 53.696 54.840 -0.013 0.000 0.822 308 L CB 2.001 44.072 42.059 0.021 0.000 1.388 308 L HN 0.282 nan 8.230 nan 0.000 0.413 309 S N 0.225 115.990 115.700 0.107 0.000 2.531 309 S HA 0.180 4.649 4.470 -0.000 0.000 0.279 309 S C 1.137 175.801 174.600 0.107 0.000 1.305 309 S CA -0.288 58.009 58.200 0.161 0.000 1.058 309 S CB 0.638 63.981 63.200 0.239 0.000 0.899 309 S HN 0.613 nan 8.310 nan 0.000 0.493 310 R N 3.280 123.837 120.500 0.094 0.000 2.193 310 R HA -0.063 4.277 4.340 -0.000 0.000 0.229 310 R C 1.670 178.003 176.300 0.056 0.000 1.110 310 R CA 1.154 57.295 56.100 0.068 0.000 0.988 310 R CB -0.393 29.941 30.300 0.055 0.000 0.871 310 R HN 0.723 nan 8.270 nan 0.000 0.458 311 G N 1.000 109.838 108.800 0.062 0.000 3.448 311 G HA2 0.058 4.018 3.960 -0.000 0.000 0.261 311 G HA3 0.058 4.018 3.960 -0.000 0.000 0.261 311 G C 0.533 175.465 174.900 0.054 0.000 1.173 311 G CA -0.450 44.678 45.100 0.048 0.000 0.835 311 G HN 0.357 nan 8.290 nan 0.000 0.534 312 C N 0.870 120.209 119.300 0.066 0.000 2.656 312 C HA 0.743 5.203 4.460 -0.000 0.000 0.391 312 C C 1.118 176.138 174.990 0.050 0.000 1.300 312 C CA -0.637 58.420 59.018 0.065 0.000 2.302 312 C CB 0.688 28.471 27.740 0.072 0.000 2.655 312 C HN 0.430 nan 8.230 nan 0.000 0.656 313 S N 1.302 117.031 115.700 0.049 0.000 2.672 313 S HA 0.306 4.776 4.470 -0.000 0.000 0.276 313 S C 0.974 175.605 174.600 0.051 0.000 1.207 313 S CA 0.321 58.547 58.200 0.044 0.000 1.002 313 S CB 1.160 64.384 63.200 0.040 0.000 0.998 313 S HN 0.921 nan 8.310 nan 0.000 0.542 314 D N 0.695 121.121 120.400 0.044 0.000 2.190 314 D HA -0.222 4.418 4.640 -0.000 0.000 0.200 314 D C 1.234 177.568 176.300 0.055 0.000 0.992 314 D CA 1.275 55.302 54.000 0.044 0.000 0.854 314 D CB -0.359 40.461 40.800 0.034 0.000 0.936 314 D HN 0.620 nan 8.370 nan 0.000 0.462 315 E N 0.539 120.779 120.200 0.065 0.000 2.107 315 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 315 E C 1.684 178.367 176.600 0.138 0.000 0.982 315 E CA 0.728 57.181 56.400 0.088 0.000 0.809 315 E CB -0.195 29.560 29.700 0.092 0.000 0.756 315 E HN 0.424 nan 8.360 nan 0.000 0.459 316 D N 0.813 121.293 120.400 0.133 0.000 2.123 316 D HA -0.138 4.502 4.640 -0.000 0.000 0.196 316 D C 2.106 178.501 176.300 0.158 0.000 0.992 316 D CA 0.735 54.841 54.000 0.176 0.000 0.833 316 D CB -0.233 40.627 40.800 0.101 0.000 0.954 316 D HN 0.240 nan 8.370 nan 0.000 0.455 317 I N 0.450 121.076 120.570 0.094 0.000 2.226 317 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 317 I C 2.489 178.637 176.117 0.051 0.000 1.100 317 I CA 0.532 61.870 61.300 0.062 0.000 1.374 317 I CB -0.312 37.715 38.000 0.045 0.000 1.057 317 I HN -0.114 nan 8.210 nan 0.000 0.413 318 V N 1.354 121.301 119.914 0.054 0.000 2.252 318 V HA -0.293 3.826 4.120 -0.000 0.000 0.249 318 V C 2.648 178.748 176.094 0.011 0.000 1.056 318 V CA 2.435 64.752 62.300 0.029 0.000 1.022 318 V CB -1.537 30.305 31.823 0.031 0.000 0.641 318 V HN 0.600 nan 8.190 nan 0.000 0.445 319 G N -0.817 108.010 108.800 0.045 0.000 2.442 319 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 319 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 319 G C 1.731 176.611 174.900 -0.034 0.000 1.141 319 G CA 1.112 46.179 45.100 -0.054 0.000 0.763 319 G HN 0.647 nan 8.290 nan 0.000 0.554 320 A N 0.066 122.914 122.820 0.047 0.000 1.898 320 A HA 0.132 4.452 4.320 -0.000 0.000 0.216 320 A C 2.582 180.155 177.584 -0.018 0.000 1.181 320 A CA 1.645 53.688 52.037 0.010 0.000 0.620 320 A CB -0.546 18.457 19.000 0.005 0.000 0.819 320 A HN 0.242 nan 8.150 nan 0.000 0.442 321 V N -0.028 119.877 119.914 -0.014 0.000 2.407 321 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 321 V C 3.032 179.106 176.094 -0.035 0.000 1.055 321 V CA 1.877 64.164 62.300 -0.022 0.000 1.049 321 V CB -1.214 30.599 31.823 -0.016 0.000 0.662 321 V HN 0.620 nan 8.190 nan 0.000 0.455 322 A N 0.142 122.930 122.820 -0.053 0.000 1.858 322 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 322 A C 2.172 179.719 177.584 -0.063 0.000 1.190 322 A CA 2.087 54.077 52.037 -0.079 0.000 0.617 322 A CB -0.600 18.320 19.000 -0.134 0.000 0.827 322 A HN 0.481 nan 8.150 nan 0.000 0.443 323 I N -0.202 120.341 120.570 -0.044 0.000 2.208 323 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 323 I C 2.616 178.739 176.117 0.011 0.000 1.097 323 I CA 1.811 63.117 61.300 0.010 0.000 1.363 323 I CB -0.629 37.405 38.000 0.056 0.000 1.051 323 I HN 0.297 nan 8.210 nan 0.000 0.413 324 T N -0.052 114.497 114.554 -0.009 0.000 2.684 324 T HA -0.226 4.124 4.350 -0.000 0.000 0.267 324 T C 2.058 176.754 174.700 -0.007 0.000 1.036 324 T CA 1.686 63.780 62.100 -0.009 0.000 1.148 324 T CB -0.600 68.255 68.868 -0.022 0.000 0.863 324 T HN 0.419 nan 8.240 nan 0.000 0.436 325 C N 1.009 120.299 119.300 -0.017 0.000 2.398 325 C HA -0.059 4.401 4.460 -0.000 0.000 0.276 325 C C 2.901 177.881 174.990 -0.016 0.000 1.222 325 C CA 0.376 59.383 59.018 -0.019 0.000 1.746 325 C CB -1.256 26.467 27.740 -0.030 0.000 2.039 325 C HN 0.375 nan 8.230 nan 0.000 0.470 326 V N 0.143 120.046 119.914 -0.018 0.000 2.427 326 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 326 V C 2.441 178.537 176.094 0.004 0.000 1.051 326 V CA 1.768 64.059 62.300 -0.015 0.000 1.048 326 V CB -0.749 31.060 31.823 -0.022 0.000 0.666 326 V HN 0.624 nan 8.190 nan 0.000 0.456 327 Q N -0.178 119.634 119.800 0.021 0.000 2.170 327 Q HA -0.142 4.197 4.340 -0.000 0.000 0.203 327 Q C 2.331 178.341 176.000 0.017 0.000 0.976 327 Q CA 1.611 57.433 55.803 0.033 0.000 0.858 327 Q CB -0.323 28.447 28.738 0.054 0.000 0.907 327 Q HN 0.680 nan 8.270 nan 0.000 0.433 328 A N 0.753 123.577 122.820 0.007 0.000 2.066 328 A HA 0.045 4.365 4.320 -0.000 0.000 0.218 328 A C 2.221 179.805 177.584 -0.001 0.000 1.157 328 A CA 1.113 53.151 52.037 0.002 0.000 0.670 328 A CB -0.397 18.601 19.000 -0.003 0.000 0.804 328 A HN 0.365 nan 8.150 nan 0.000 0.453 329 A N 0.156 122.974 122.820 -0.004 0.000 1.933 329 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 329 A C 2.449 180.031 177.584 -0.003 0.000 1.175 329 A CA 1.875 53.908 52.037 -0.006 0.000 0.628 329 A CB -0.911 18.082 19.000 -0.012 0.000 0.814 329 A HN 0.908 nan 8.150 nan 0.000 0.444 330 A N -0.696 122.124 122.820 0.001 0.000 1.834 330 A HA -0.152 4.168 4.320 -0.000 0.000 0.216 330 A C 1.641 179.226 177.584 0.003 0.000 1.203 330 A CA 1.388 53.426 52.037 0.002 0.000 0.621 330 A CB -0.581 18.423 19.000 0.007 0.000 0.841 330 A HN 0.488 nan 8.150 nan 0.000 0.446 331 Q N 1.845 121.648 119.800 0.005 0.000 2.320 331 Q HA 0.023 4.363 4.340 -0.000 0.000 0.262 331 Q C -1.128 174.873 176.000 0.001 0.000 1.225 331 Q CA 0.097 55.902 55.803 0.003 0.000 0.916 331 Q CB -0.305 28.435 28.738 0.005 0.000 1.417 331 Q HN 0.495 nan 8.270 nan 0.000 0.462 332 D N 0.000 120.400 120.400 0.000 0.000 6.856 332 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 332 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 332 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 332 D HN 0.000 nan 8.370 nan 0.000 0.683