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_A 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 DK 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 0.000 176.113 176.094 0.031 0.000 1.182 2 V CA 0.000 62.307 62.300 0.012 0.000 1.235 2 V CB 0.000 31.835 31.823 0.021 0.000 1.184 3 T N 1.529 116.106 114.554 0.038 0.000 2.913 3 T HA 0.385 4.736 4.350 0.001 0.000 0.297 3 T C 0.595 175.329 174.700 0.056 0.000 1.029 3 T CA 0.428 62.578 62.100 0.084 0.000 1.104 3 T CB 1.067 69.997 68.868 0.103 0.000 0.964 3 T HN 0.349 nan 8.240 nan 0.000 0.532 4 F N 3.871 123.794 119.950 -0.044 0.000 2.091 4 F HA -0.137 4.391 4.527 0.001 0.000 0.299 4 F C 1.797 177.458 175.800 -0.232 0.000 1.103 4 F CA 1.456 59.357 58.000 -0.165 0.000 1.228 4 F CB -0.283 38.560 39.000 -0.262 0.000 0.984 4 F HN 0.471 nan 8.300 nan 0.000 0.477 5 L N 0.995 122.039 121.223 -0.299 0.000 2.131 5 L HA -0.172 4.169 4.340 0.001 0.000 0.210 5 L C 2.180 178.886 176.870 -0.274 0.000 1.092 5 L CA 1.813 56.444 54.840 -0.349 0.000 0.759 5 L CB -1.052 40.989 42.059 -0.031 0.000 0.903 5 L HN 0.313 nan 8.230 nan 0.000 0.435 6 E N -0.862 119.237 120.200 -0.169 0.000 2.072 6 E HA -0.216 4.135 4.350 0.001 0.000 0.190 6 E C 2.059 178.558 176.600 -0.167 0.000 0.982 6 E CA 1.039 57.364 56.400 -0.124 0.000 0.803 6 E CB -0.098 29.565 29.700 -0.060 0.000 0.755 6 E HN 0.485 nan 8.360 nan 0.000 0.453 7 K N 0.597 120.866 120.400 -0.218 0.000 2.063 7 K HA -0.144 4.177 4.320 0.001 0.000 0.208 7 K C 2.116 178.553 176.600 -0.272 0.000 1.048 7 K CA 1.043 57.196 56.287 -0.223 0.000 0.928 7 K CB -0.034 32.323 32.500 -0.240 0.000 0.713 7 K HN 0.095 nan 8.250 nan 0.000 0.442 8 I N 1.313 121.634 120.570 -0.414 0.000 2.163 8 I HA -0.205 3.966 4.170 0.001 0.000 0.240 8 I C 2.213 178.194 176.117 -0.226 0.000 1.081 8 I CA 1.441 62.512 61.300 -0.382 0.000 1.353 8 I CB -1.215 36.445 38.000 -0.566 0.000 1.054 8 I HN 0.091 nan 8.210 nan 0.000 0.407 9 S N 0.589 116.172 115.700 -0.196 0.000 2.370 9 S HA -0.208 4.263 4.470 0.001 0.000 0.226 9 S C 1.882 176.423 174.600 -0.098 0.000 1.033 9 S CA 1.212 59.339 58.200 -0.122 0.000 1.011 9 S CB -0.279 62.864 63.200 -0.094 0.000 0.852 9 S HN 0.337 nan 8.310 nan 0.000 0.457 10 E N 1.538 121.676 120.200 -0.104 0.000 2.047 10 E HA 0.002 4.353 4.350 0.001 0.000 0.191 10 E C 2.264 178.817 176.600 -0.079 0.000 0.987 10 E CA 1.061 57.412 56.400 -0.081 0.000 0.799 10 E CB -0.195 29.459 29.700 -0.077 0.000 0.752 10 E HN 0.418 nan 8.360 nan 0.000 0.449 11 R N -0.157 120.283 120.500 -0.100 0.000 2.103 11 R HA -0.136 4.205 4.340 0.001 0.000 0.242 11 R C 2.301 178.556 176.300 -0.074 0.000 1.142 11 R CA 1.308 57.354 56.100 -0.089 0.000 0.960 11 R CB -0.463 29.771 30.300 -0.110 0.000 0.858 11 R HN 0.181 nan 8.270 nan 0.000 0.439 12 A N 1.521 124.292 122.820 -0.082 0.000 1.908 12 A HA -0.222 4.099 4.320 0.001 0.000 0.218 12 A C 1.877 179.433 177.584 -0.048 0.000 1.181 12 A CA 1.540 53.539 52.037 -0.064 0.000 0.627 12 A CB -0.300 18.659 19.000 -0.067 0.000 0.818 12 A HN 0.245 nan 8.150 nan 0.000 0.445 13 K N -0.161 120.211 120.400 -0.047 0.000 2.057 13 K HA -0.143 4.177 4.320 0.001 0.000 0.207 13 K C 1.978 178.559 176.600 -0.031 0.000 1.049 13 K CA 1.664 57.929 56.287 -0.036 0.000 0.931 13 K CB -0.210 32.269 32.500 -0.035 0.000 0.714 13 K HN 0.440 nan 8.250 nan 0.000 0.440 14 K N 0.713 121.092 120.400 -0.035 0.000 2.209 14 K HA -0.039 4.282 4.320 0.001 0.000 0.204 14 K C 0.873 177.457 176.600 -0.027 0.000 1.048 14 K CA 0.572 56.840 56.287 -0.030 0.000 0.940 14 K CB -0.159 32.321 32.500 -0.033 0.000 0.729 14 K HN 0.053 nan 8.250 nan 0.000 0.451 15 L N 1.209 122.413 121.223 -0.030 0.000 2.468 15 L HA 0.092 4.433 4.340 0.001 0.000 0.254 15 L C 0.319 177.177 176.870 -0.021 0.000 1.171 15 L CA -0.398 54.426 54.840 -0.026 0.000 0.809 15 L CB 0.407 42.448 42.059 -0.030 0.000 1.155 15 L HN 0.087 nan 8.230 nan 0.000 0.473 16 N N 1.178 119.868 118.700 -0.016 0.000 2.791 16 N HA 0.203 4.944 4.740 0.001 0.000 0.265 16 N C -1.187 174.317 175.510 -0.009 0.000 1.580 16 N CA -0.408 52.635 53.050 -0.012 0.000 0.809 16 N CB 0.994 39.475 38.487 -0.009 0.000 1.178 16 N HN 0.408 nan 8.380 nan 0.000 0.499 17 K N 0.670 121.063 120.400 -0.011 0.000 2.118 17 K HA 0.480 4.801 4.320 0.001 0.000 0.254 17 K C 0.189 176.785 176.600 -0.006 0.000 0.961 17 K CA -0.397 55.885 56.287 -0.009 0.000 0.876 17 K CB 1.614 34.107 32.500 -0.011 0.000 1.077 17 K HN -0.023 nan 8.250 nan 0.000 0.440 18 T N 2.419 116.971 114.554 -0.002 0.000 2.779 18 T HA 0.475 4.826 4.350 0.001 0.000 0.280 18 T C -0.088 174.610 174.700 -0.002 0.000 0.987 18 T CA -0.612 61.488 62.100 -0.000 0.000 0.966 18 T CB 0.577 69.449 68.868 0.006 0.000 0.933 18 T HN 0.198 nan 8.240 nan 0.000 0.442 19 I N 2.658 123.225 120.570 -0.004 0.000 2.474 19 I HA 0.589 4.760 4.170 0.001 0.000 0.294 19 I C 0.408 176.523 176.117 -0.003 0.000 1.005 19 I CA -1.332 59.965 61.300 -0.005 0.000 1.113 19 I CB 1.365 39.360 38.000 -0.007 0.000 1.289 19 I HN 0.661 nan 8.210 nan 0.000 0.436 20 A N 7.301 130.119 122.820 -0.002 0.000 2.309 20 A HA 0.735 5.056 4.320 0.001 0.000 0.298 20 A C -0.496 177.091 177.584 0.005 0.000 1.165 20 A CA -0.423 51.615 52.037 0.002 0.000 0.821 20 A CB 0.476 19.482 19.000 0.009 0.000 1.102 20 A HN 0.682 nan 8.150 nan 0.000 0.500 21 L N 4.885 126.111 121.223 0.005 0.000 2.324 21 L HA 0.342 4.683 4.340 0.001 0.000 0.274 21 L C -1.580 175.307 176.870 0.027 0.000 1.012 21 L CA -1.573 53.277 54.840 0.016 0.000 0.859 21 L CB 2.250 44.315 42.059 0.011 0.000 1.224 21 L HN 0.619 nan 8.230 nan 0.000 0.429 22 P HA -0.059 nan 4.420 nan 0.000 0.227 22 P C 0.249 177.668 177.300 0.199 0.000 1.161 22 P CA 0.588 63.756 63.100 0.114 0.000 0.788 22 P CB 0.415 32.194 31.700 0.132 0.000 0.822 23 E N 0.575 120.877 120.200 0.171 0.000 2.346 23 E HA 0.058 4.409 4.350 0.001 0.000 0.317 23 E C 0.698 177.383 176.600 0.143 0.000 1.404 23 E CA -0.009 56.516 56.400 0.209 0.000 1.534 23 E CB -0.407 29.409 29.700 0.194 0.000 1.309 23 E HN 0.277 nan 8.360 nan 0.000 0.499 24 T N -2.205 112.437 114.554 0.146 0.000 3.148 24 T HA -0.016 4.335 4.350 0.001 0.000 0.253 24 T C 0.972 175.724 174.700 0.088 0.000 1.134 24 T CA 0.225 62.369 62.100 0.073 0.000 1.051 24 T CB 0.049 68.912 68.868 -0.008 0.000 0.959 24 T HN 0.243 nan 8.240 nan 0.000 0.525 25 E N 0.912 121.186 120.200 0.124 0.000 2.465 25 E HA 0.137 4.488 4.350 0.001 0.000 0.195 25 E C -0.247 176.383 176.600 0.050 0.000 1.028 25 E CA -0.225 56.227 56.400 0.086 0.000 0.899 25 E CB 0.373 30.131 29.700 0.096 0.000 1.032 25 E HN 0.443 nan 8.360 nan 0.000 0.468 26 D N 0.898 121.329 120.400 0.051 0.000 2.308 26 D HA 0.136 4.777 4.640 0.001 0.000 0.242 26 D C 1.381 177.699 176.300 0.030 0.000 1.059 26 D CA -0.413 53.607 54.000 0.033 0.000 0.830 26 D CB 1.455 42.277 40.800 0.036 0.000 1.161 26 D HN -0.041 nan 8.370 nan 0.000 0.494 27 I N 2.230 122.812 120.570 0.021 0.000 2.151 27 I HA -0.297 3.874 4.170 0.001 0.000 0.243 27 I C 2.270 178.398 176.117 0.017 0.000 1.080 27 I CA 0.732 62.042 61.300 0.017 0.000 1.339 27 I CB -0.378 37.630 38.000 0.012 0.000 1.039 27 I HN 0.235 nan 8.210 nan 0.000 0.409 28 R N 0.818 121.329 120.500 0.019 0.000 2.133 28 R HA -0.147 4.194 4.340 0.001 0.000 0.247 28 R C 2.413 178.725 176.300 0.021 0.000 1.151 28 R CA 2.212 58.323 56.100 0.019 0.000 0.971 28 R CB -0.795 29.517 30.300 0.021 0.000 0.866 28 R HN 0.487 nan 8.270 nan 0.000 0.447 29 T N 1.286 115.855 114.554 0.027 0.000 2.708 29 T HA -0.074 4.277 4.350 0.001 0.000 0.266 29 T C 1.833 176.544 174.700 0.018 0.000 1.037 29 T CA 1.067 63.183 62.100 0.028 0.000 1.146 29 T CB -0.090 68.802 68.868 0.040 0.000 0.865 29 T HN 0.155 nan 8.240 nan 0.000 0.435 30 L N 0.579 121.812 121.223 0.016 0.000 2.156 30 L HA -0.060 4.281 4.340 0.001 0.000 0.208 30 L C 2.824 179.699 176.870 0.007 0.000 1.095 30 L CA 1.124 55.969 54.840 0.009 0.000 0.770 30 L CB -0.595 41.469 42.059 0.008 0.000 0.914 30 L HN 0.302 nan 8.230 nan 0.000 0.439 31 Q N 0.100 119.906 119.800 0.009 0.000 2.046 31 Q HA -0.155 4.186 4.340 0.001 0.000 0.200 31 Q C 2.506 178.510 176.000 0.007 0.000 0.975 31 Q CA 1.622 57.429 55.803 0.008 0.000 0.836 31 Q CB -0.267 28.477 28.738 0.009 0.000 0.896 31 Q HN 0.539 nan 8.270 nan 0.000 0.428 32 A N 1.090 123.916 122.820 0.009 0.000 1.933 32 A HA -0.127 4.194 4.320 0.001 0.000 0.218 32 A C 2.287 179.873 177.584 0.004 0.000 1.175 32 A CA 1.563 53.605 52.037 0.008 0.000 0.628 32 A CB -0.795 18.212 19.000 0.011 0.000 0.814 32 A HN 0.398 nan 8.150 nan 0.000 0.444 33 A N -0.019 122.803 122.820 0.004 0.000 1.877 33 A HA 0.140 4.461 4.320 0.001 0.000 0.216 33 A C 2.530 180.113 177.584 -0.002 0.000 1.186 33 A CA 2.172 54.209 52.037 -0.000 0.000 0.620 33 A CB -1.102 17.897 19.000 -0.001 0.000 0.822 33 A HN 1.067 nan 8.150 nan 0.000 0.443 34 A N 0.125 122.944 122.820 -0.001 0.000 1.865 34 A HA -0.218 4.102 4.320 0.001 0.000 0.217 34 A C 2.116 179.699 177.584 -0.002 0.000 1.191 34 A CA 1.952 53.989 52.037 -0.001 0.000 0.623 34 A CB -0.526 18.474 19.000 -0.000 0.000 0.826 34 A HN 0.568 nan 8.150 nan 0.000 0.444 35 K N -0.630 119.770 120.400 -0.001 0.000 2.097 35 K HA -0.043 4.278 4.320 0.001 0.000 0.206 35 K C 1.855 178.452 176.600 -0.004 0.000 1.049 35 K CA 1.425 57.711 56.287 -0.002 0.000 0.933 35 K CB -0.375 32.125 32.500 0.000 0.000 0.717 35 K HN 0.537 nan 8.250 nan 0.000 0.442 36 I N 1.279 121.846 120.570 -0.005 0.000 2.142 36 I HA -0.289 3.882 4.170 0.001 0.000 0.240 36 I C 2.266 178.378 176.117 -0.009 0.000 1.078 36 I CA 1.256 62.551 61.300 -0.008 0.000 1.343 36 I CB -0.235 37.760 38.000 -0.007 0.000 1.046 36 I HN 0.083 nan 8.210 nan 0.000 0.405 37 L N 0.114 121.333 121.223 -0.007 0.000 2.046 37 L HA -0.218 4.123 4.340 0.001 0.000 0.208 37 L C 2.694 179.560 176.870 -0.007 0.000 1.077 37 L CA 1.242 56.078 54.840 -0.007 0.000 0.747 37 L CB -0.649 41.407 42.059 -0.005 0.000 0.896 37 L HN 0.323 nan 8.230 nan 0.000 0.432 38 E N 0.872 121.068 120.200 -0.006 0.000 2.047 38 E HA -0.191 4.160 4.350 0.001 0.000 0.191 38 E C 2.123 178.718 176.600 -0.008 0.000 0.987 38 E CA 1.167 57.563 56.400 -0.006 0.000 0.799 38 E CB 0.097 29.794 29.700 -0.005 0.000 0.752 38 E HN 0.428 nan 8.360 nan 0.000 0.449 39 R N -0.788 119.707 120.500 -0.009 0.000 2.323 39 R HA 0.024 4.365 4.340 0.001 0.000 0.198 39 R C 1.392 177.683 176.300 -0.015 0.000 0.988 39 R CA 0.655 56.748 56.100 -0.012 0.000 1.041 39 R CB 0.050 30.342 30.300 -0.013 0.000 0.926 39 R HN 0.342 nan 8.270 nan 0.000 0.476 40 G N 1.365 110.157 108.800 -0.014 0.000 2.148 40 G HA2 -0.286 3.675 3.960 0.001 0.000 0.254 40 G HA3 -0.286 3.675 3.960 0.001 0.000 0.254 40 G C 0.827 175.716 174.900 -0.019 0.000 0.981 40 G CA 0.302 45.393 45.100 -0.015 0.000 0.670 40 G HN 0.347 nan 8.290 nan 0.000 0.528 41 I N 0.324 120.882 120.570 -0.021 0.000 2.286 41 I HA 0.213 4.383 4.170 0.001 0.000 0.248 41 I C 1.587 177.690 176.117 -0.023 0.000 1.115 41 I CA 1.688 62.973 61.300 -0.026 0.000 1.392 41 I CB -0.210 37.774 38.000 -0.027 0.000 1.065 41 I HN 0.692 nan 8.210 nan 0.000 0.418 42 A N -0.370 122.440 122.820 -0.017 0.000 2.601 42 A HA 0.448 4.769 4.320 0.001 0.000 0.291 42 A C -1.599 175.979 177.584 -0.009 0.000 1.075 42 A CA -0.767 51.262 52.037 -0.014 0.000 0.671 42 A CB 0.627 19.618 19.000 -0.014 0.000 1.277 42 A HN 0.018 nan 8.150 nan 0.000 0.417 43 D N -0.020 120.376 120.400 -0.007 0.000 2.313 43 D HA 0.614 5.254 4.640 0.001 0.000 0.247 43 D C -0.467 175.831 176.300 -0.003 0.000 1.094 43 D CA 0.543 54.541 54.000 -0.003 0.000 0.925 43 D CB 0.976 41.776 40.800 0.000 0.000 1.188 43 D HN 0.419 nan 8.370 nan 0.000 0.430 44 I N 1.338 121.906 120.570 -0.003 0.000 2.533 44 I HA 0.244 4.415 4.170 0.001 0.000 0.290 44 I C -1.043 175.070 176.117 -0.007 0.000 1.056 44 I CA -0.973 60.324 61.300 -0.005 0.000 1.057 44 I CB 2.139 40.135 38.000 -0.007 0.000 1.240 44 I HN 0.018 nan 8.210 nan 0.000 0.423 45 V N 7.150 127.059 119.914 -0.009 0.000 2.328 45 V HA 0.372 4.492 4.120 0.001 0.000 0.278 45 V C 0.048 176.124 176.094 -0.030 0.000 1.021 45 V CA -0.481 61.808 62.300 -0.019 0.000 0.838 45 V CB 1.442 33.256 31.823 -0.015 0.000 0.999 45 V HN 0.443 nan 8.190 nan 0.000 0.447 46 L N 5.780 126.975 121.223 -0.046 0.000 2.290 46 L HA 0.500 4.841 4.340 0.001 0.000 0.284 46 L C -0.299 176.498 176.870 -0.121 0.000 1.078 46 L CA -0.558 54.243 54.840 -0.065 0.000 0.815 46 L CB 1.459 43.481 42.059 -0.061 0.000 1.162 46 L HN 0.328 nan 8.230 nan 0.000 0.435 47 V N 2.942 122.765 119.914 -0.151 0.000 2.350 47 V HA 0.884 5.005 4.120 0.001 0.000 0.276 47 V C 0.569 176.298 176.094 -0.610 0.000 1.028 47 V CA -0.094 62.037 62.300 -0.282 0.000 0.860 47 V CB 0.651 32.395 31.823 -0.131 0.000 0.990 47 V HN 1.037 nan 8.190 nan 0.000 0.453 48 G N 4.082 112.446 108.800 -0.727 0.000 2.333 48 G HA2 0.173 4.134 3.960 0.001 0.000 0.288 48 G HA3 0.173 4.134 3.960 0.001 0.000 0.288 48 G C -1.448 173.194 174.900 -0.430 0.000 1.286 48 G CA -0.907 43.620 45.100 -0.956 0.000 0.865 48 G HN 0.651 nan 8.290 nan 0.000 0.506 49 N N 0.280 118.852 118.700 -0.213 0.000 2.488 49 N HA 0.302 5.043 4.740 0.001 0.000 0.274 49 N C 1.388 176.853 175.510 -0.074 0.000 1.111 49 N CA 0.464 53.462 53.050 -0.086 0.000 0.974 49 N CB 1.451 39.940 38.487 0.003 0.000 1.089 49 N HN 0.710 nan 8.380 nan 0.000 0.465 50 E N 3.449 123.611 120.200 -0.064 0.000 2.158 50 E HA -0.086 4.265 4.350 0.001 0.000 0.191 50 E C 1.359 177.943 176.600 -0.028 0.000 0.982 50 E CA 0.864 57.235 56.400 -0.048 0.000 0.823 50 E CB -0.168 29.507 29.700 -0.041 0.000 0.766 50 E HN 0.565 nan 8.360 nan 0.000 0.468 51 A N 1.870 124.678 122.820 -0.020 0.000 1.865 51 A HA -0.256 4.064 4.320 0.001 0.000 0.217 51 A C 2.107 179.687 177.584 -0.006 0.000 1.191 51 A CA 1.900 53.931 52.037 -0.011 0.000 0.623 51 A CB -0.847 18.149 19.000 -0.007 0.000 0.826 51 A HN 0.366 nan 8.150 nan 0.000 0.444 52 D N -0.260 120.139 120.400 -0.002 0.000 2.178 52 D HA -0.098 4.543 4.640 0.001 0.000 0.201 52 D C 1.724 178.027 176.300 0.004 0.000 0.980 52 D CA 1.122 55.127 54.000 0.008 0.000 0.842 52 D CB -0.219 40.596 40.800 0.025 0.000 0.948 52 D HN 0.502 nan 8.370 nan 0.000 0.472 53 I N 0.154 120.718 120.570 -0.009 0.000 2.233 53 I HA -0.187 3.984 4.170 0.001 0.000 0.243 53 I C 2.407 178.519 176.117 -0.008 0.000 1.093 53 I CA 0.804 62.097 61.300 -0.011 0.000 1.380 53 I CB -0.064 37.917 38.000 -0.031 0.000 1.067 53 I HN -0.092 nan 8.210 nan 0.000 0.413 54 K N 0.856 121.250 120.400 -0.010 0.000 2.152 54 K HA -0.175 4.146 4.320 0.001 0.000 0.206 54 K C 2.100 178.699 176.600 -0.003 0.000 1.048 54 K CA 1.581 57.864 56.287 -0.007 0.000 0.933 54 K CB -0.252 32.244 32.500 -0.008 0.000 0.721 54 K HN 0.339 nan 8.250 nan 0.000 0.447 55 A N 0.655 123.475 122.820 -0.001 0.000 2.016 55 A HA -0.049 4.272 4.320 0.001 0.000 0.217 55 A C 1.926 179.512 177.584 0.003 0.000 1.162 55 A CA 0.737 52.774 52.037 0.001 0.000 0.662 55 A CB -0.102 18.899 19.000 0.002 0.000 0.812 55 A HN 0.196 nan 8.150 nan 0.000 0.450 56 L N -1.171 120.055 121.223 0.005 0.000 2.307 56 L HA 0.313 4.654 4.340 0.001 0.000 0.211 56 L C 2.440 179.313 176.870 0.005 0.000 1.099 56 L CA 1.439 56.284 54.840 0.007 0.000 0.816 56 L CB -0.530 41.536 42.059 0.012 0.000 0.952 56 L HN 0.276 nan 8.230 nan 0.000 0.455 57 A N -0.535 122.286 122.820 0.003 0.000 1.841 57 A HA 0.341 4.662 4.320 0.001 0.000 0.214 57 A C 1.866 179.451 177.584 0.001 0.000 1.195 57 A CA 1.586 53.624 52.037 0.001 0.000 0.611 57 A CB -1.259 17.740 19.000 -0.002 0.000 0.835 57 A HN 0.658 nan 8.150 nan 0.000 0.443 58 G N 0.252 109.052 108.800 0.001 0.000 2.543 58 G HA2 -0.419 3.542 3.960 0.001 0.000 0.286 58 G HA3 -0.419 3.542 3.960 0.001 0.000 0.286 58 G C 0.669 175.569 174.900 -0.000 0.000 1.153 58 G CA 0.947 46.047 45.100 0.001 0.000 0.968 58 G HN 0.912 nan 8.290 nan 0.000 0.544 59 D N 1.350 121.750 120.400 0.000 0.000 2.310 59 D HA -0.005 4.636 4.640 0.001 0.000 0.212 59 D C 1.512 177.812 176.300 -0.000 0.000 0.965 59 D CA 0.562 54.562 54.000 0.000 0.000 0.879 59 D CB -0.141 40.660 40.800 0.001 0.000 0.921 59 D HN 0.551 nan 8.370 nan 0.000 0.510 60 L N 1.529 122.752 121.223 0.000 0.000 2.490 60 L HA 0.022 4.362 4.340 0.001 0.000 0.274 60 L C 0.495 177.364 176.870 -0.001 0.000 1.201 60 L CA -0.144 54.696 54.840 -0.000 0.000 0.869 60 L CB 0.318 42.378 42.059 0.001 0.000 1.123 60 L HN -0.152 nan 8.230 nan 0.000 0.484 61 D N 4.367 124.766 120.400 -0.002 0.000 2.422 61 D HA 0.189 4.830 4.640 0.001 0.000 0.227 61 D C 0.306 176.604 176.300 -0.003 0.000 1.190 61 D CA 0.104 54.103 54.000 -0.002 0.000 0.905 61 D CB 0.578 41.377 40.800 -0.002 0.000 1.034 61 D HN 0.360 nan 8.370 nan 0.000 0.507 62 L N 2.675 123.895 121.223 -0.004 0.000 2.910 62 L HA 0.063 4.404 4.340 0.001 0.000 0.252 62 L C 2.010 178.876 176.870 -0.006 0.000 1.195 62 L CA -0.128 54.709 54.840 -0.006 0.000 1.003 62 L CB 0.070 42.124 42.059 -0.008 0.000 1.328 62 L HN 0.284 nan 8.230 nan 0.000 0.540 63 S N -0.378 115.319 115.700 -0.005 0.000 2.399 63 S HA -0.222 4.249 4.470 0.001 0.000 0.231 63 S C 1.912 176.510 174.600 -0.003 0.000 1.022 63 S CA 1.007 59.204 58.200 -0.004 0.000 0.983 63 S CB -0.081 63.117 63.200 -0.003 0.000 0.803 63 S HN 0.261 nan 8.310 nan 0.000 0.480 64 K N 2.154 122.552 120.400 -0.003 0.000 2.217 64 K HA 0.332 4.653 4.320 0.001 0.000 0.202 64 K C 0.887 177.486 176.600 -0.002 0.000 1.051 64 K CA 0.669 56.954 56.287 -0.002 0.000 0.952 64 K CB -0.599 31.899 32.500 -0.003 0.000 0.736 64 K HN 0.566 nan 8.250 nan 0.000 0.453 65 A N 0.872 123.689 122.820 -0.005 0.000 2.346 65 A HA 0.200 4.520 4.320 0.001 0.000 0.252 65 A C -0.447 177.133 177.584 -0.006 0.000 1.089 65 A CA -0.126 51.907 52.037 -0.007 0.000 0.797 65 A CB 0.255 19.248 19.000 -0.011 0.000 1.047 65 A HN 0.225 nan 8.150 nan 0.000 0.494 66 K N 0.871 121.266 120.400 -0.008 0.000 2.292 66 K HA 0.616 4.937 4.320 0.001 0.000 0.257 66 K C -1.424 175.161 176.600 -0.024 0.000 0.940 66 K CA -0.352 55.932 56.287 -0.005 0.000 0.811 66 K CB 0.828 33.334 32.500 0.010 0.000 1.120 66 K HN 0.618 nan 8.250 nan 0.000 0.428 67 I N 4.437 124.990 120.570 -0.029 0.000 2.377 67 I HA 0.296 4.467 4.170 0.001 0.000 0.293 67 I C -0.806 175.269 176.117 -0.069 0.000 0.987 67 I CA -1.176 60.087 61.300 -0.061 0.000 1.185 67 I CB 1.889 39.853 38.000 -0.059 0.000 1.341 67 I HN 0.274 nan 8.210 nan 0.000 0.455 68 V N 4.877 124.711 119.914 -0.135 0.000 2.443 68 V HA 0.273 4.394 4.120 0.001 0.000 0.293 68 V C -0.613 175.314 176.094 -0.278 0.000 1.021 68 V CA -0.613 61.572 62.300 -0.191 0.000 0.848 68 V CB 1.993 33.628 31.823 -0.313 0.000 0.998 68 V HN 0.622 nan 8.190 nan 0.000 0.424 69 D N 6.479 126.742 120.400 -0.229 0.000 2.317 69 D HA 0.380 5.021 4.640 0.001 0.000 0.234 69 D C -1.785 174.276 176.300 -0.398 0.000 1.112 69 D CA -2.038 51.790 54.000 -0.287 0.000 0.840 69 D CB 2.656 43.365 40.800 -0.151 0.000 1.078 69 D HN 0.187 nan 8.370 nan 0.000 0.486 70 P HA -0.124 nan 4.420 nan 0.000 0.223 70 P C 0.737 177.799 177.300 -0.397 0.000 1.144 70 P CA 1.203 63.681 63.100 -1.037 0.000 0.783 70 P CB 0.126 31.288 31.700 -0.897 0.000 0.771 71 K N -1.500 118.785 120.400 -0.193 0.000 2.374 71 K HA 0.159 4.480 4.320 0.001 0.000 0.196 71 K C 0.897 177.472 176.600 -0.043 0.000 1.023 71 K CA 0.917 57.158 56.287 -0.077 0.000 1.103 71 K CB -0.291 32.186 32.500 -0.038 0.000 0.848 71 K HN 0.117 nan 8.250 nan 0.000 0.528 72 T N -3.775 110.754 114.554 -0.042 0.000 2.993 72 T HA 0.079 4.430 4.350 0.001 0.000 0.260 72 T C 0.230 174.949 174.700 0.032 0.000 0.939 72 T CA -0.579 61.516 62.100 -0.008 0.000 0.886 72 T CB -0.578 68.282 68.868 -0.012 0.000 1.209 72 T HN 0.242 nan 8.240 nan 0.000 0.518 73 Y N 3.320 123.557 120.300 -0.104 0.000 2.805 73 Y HA 0.037 4.587 4.550 0.001 0.000 0.337 73 Y C 1.610 177.481 175.900 -0.049 0.000 1.252 73 Y CA 0.140 58.199 58.100 -0.069 0.000 1.515 73 Y CB 0.706 39.140 38.460 -0.044 0.000 1.305 73 Y HN 0.257 nan 8.280 nan 0.000 0.600 74 E N 3.181 123.079 120.200 -0.504 0.000 2.049 74 E HA -0.257 4.093 4.350 0.001 0.000 0.198 74 E C 1.079 177.472 176.600 -0.345 0.000 1.007 74 E CA 1.947 58.108 56.400 -0.398 0.000 0.809 74 E CB -0.147 29.305 29.700 -0.413 0.000 0.749 74 E HN 0.616 nan 8.360 nan 0.000 0.450 75 K N 0.999 121.060 120.400 -0.565 0.000 2.505 75 K HA 0.022 4.343 4.320 0.001 0.000 0.192 75 K C 1.617 178.148 176.600 -0.116 0.000 1.025 75 K CA 0.037 56.161 56.287 -0.272 0.000 1.086 75 K CB 0.058 32.406 32.500 -0.254 0.000 0.840 75 K HN 0.045 nan 8.250 nan 0.000 0.514 76 K N 1.759 122.157 120.400 -0.004 0.000 2.077 76 K HA -0.251 4.070 4.320 0.001 0.000 0.213 76 K C 1.147 177.850 176.600 0.171 0.000 1.051 76 K CA 2.027 58.407 56.287 0.154 0.000 0.929 76 K CB 0.071 32.651 32.500 0.132 0.000 0.715 76 K HN 0.184 nan 8.250 nan 0.000 0.451 77 D N -0.102 120.362 120.400 0.106 0.000 2.144 77 D HA -0.165 4.476 4.640 0.001 0.000 0.200 77 D C 1.819 178.215 176.300 0.159 0.000 0.978 77 D CA 0.889 54.958 54.000 0.114 0.000 0.833 77 D CB -0.033 40.806 40.800 0.065 0.000 0.961 77 D HN 0.447 nan 8.370 nan 0.000 0.470 78 E N 0.000 120.305 120.200 0.175 0.000 2.077 78 E HA -0.202 4.148 4.350 0.001 0.000 0.193 78 E C 1.893 178.694 176.600 0.336 0.000 0.989 78 E CA 0.902 57.439 56.400 0.229 0.000 0.800 78 E CB 0.023 29.866 29.700 0.237 0.000 0.746 78 E HN 0.242 nan 8.360 nan 0.000 0.452 79 Y N 0.538 120.897 120.300 0.098 0.000 2.242 79 Y HA -0.133 4.418 4.550 0.001 0.000 0.291 79 Y C 2.177 178.167 175.900 0.150 0.000 1.137 79 Y CA 0.727 58.870 58.100 0.071 0.000 1.181 79 Y CB -0.337 38.106 38.460 -0.029 0.000 0.989 79 Y HN 0.117 nan 8.280 nan 0.000 0.527 80 I N -0.190 120.582 120.570 0.337 0.000 2.202 80 I HA -0.311 3.860 4.170 0.001 0.000 0.242 80 I C 1.893 178.189 176.117 0.298 0.000 1.091 80 I CA 1.408 62.881 61.300 0.288 0.000 1.368 80 I CB -0.498 37.623 38.000 0.202 0.000 1.058 80 I HN 0.258 nan 8.210 nan 0.000 0.410 81 N N 0.974 119.817 118.700 0.238 0.000 2.069 81 N HA -0.196 4.545 4.740 0.001 0.000 0.191 81 N C 2.005 177.662 175.510 0.245 0.000 1.031 81 N CA 1.242 54.433 53.050 0.236 0.000 0.852 81 N CB -0.220 38.369 38.487 0.171 0.000 1.018 81 N HN 0.334 nan 8.380 nan 0.000 0.423 82 A N 0.945 123.883 122.820 0.197 0.000 1.908 82 A HA -0.182 4.139 4.320 0.001 0.000 0.218 82 A C 1.978 179.655 177.584 0.155 0.000 1.181 82 A CA 1.165 53.281 52.037 0.131 0.000 0.627 82 A CB -0.867 18.171 19.000 0.063 0.000 0.818 82 A HN 0.398 nan 8.150 nan 0.000 0.445 83 F N -1.175 118.833 119.950 0.097 0.000 2.206 83 F HA -0.112 4.415 4.527 0.001 0.000 0.298 83 F C 2.084 177.963 175.800 0.131 0.000 1.090 83 F CA 1.581 59.644 58.000 0.106 0.000 1.323 83 F CB -0.455 38.631 39.000 0.143 0.000 1.028 83 F HN 0.376 nan 8.300 nan 0.000 0.492 84 Y N 1.630 121.999 120.300 0.115 0.000 2.165 84 Y HA -0.241 4.310 4.550 0.001 0.000 0.286 84 Y C 2.317 178.162 175.900 -0.091 0.000 1.155 84 Y CA 2.166 60.267 58.100 0.001 0.000 1.164 84 Y CB -0.628 37.868 38.460 0.060 0.000 0.978 84 Y HN 0.084 nan 8.280 nan 0.000 0.513 85 E N 0.305 120.403 120.200 -0.171 0.000 2.077 85 E HA -0.191 4.160 4.350 0.001 0.000 0.193 85 E C 2.396 178.853 176.600 -0.237 0.000 0.989 85 E CA 1.527 57.782 56.400 -0.240 0.000 0.800 85 E CB -0.605 29.055 29.700 -0.066 0.000 0.746 85 E HN 0.539 nan 8.360 nan 0.000 0.452 86 L N 0.036 121.125 121.223 -0.222 0.000 2.056 86 L HA -0.115 4.226 4.340 0.001 0.000 0.207 86 L C 2.306 179.004 176.870 -0.287 0.000 1.078 86 L CA 0.960 55.667 54.840 -0.221 0.000 0.749 86 L CB -0.117 41.807 42.059 -0.226 0.000 0.901 86 L HN -0.060 nan 8.230 nan 0.000 0.433 87 R N -0.261 119.964 120.500 -0.459 0.000 2.362 87 R HA 0.028 4.369 4.340 0.001 0.000 0.227 87 R C 1.790 177.909 176.300 -0.301 0.000 0.905 87 R CA 0.218 56.063 56.100 -0.424 0.000 1.067 87 R CB -0.167 29.663 30.300 -0.784 0.000 1.078 87 R HN 0.154 nan 8.270 nan 0.000 0.516 88 K N -0.151 119.995 120.400 -0.424 0.000 2.044 88 K HA -0.199 4.122 4.320 0.001 0.000 0.210 88 K C 0.325 176.670 176.600 -0.425 0.000 1.049 88 K CA 1.814 57.733 56.287 -0.613 0.000 0.927 88 K CB -0.089 31.849 32.500 -0.936 0.000 0.713 88 K HN 0.331 nan 8.250 nan 0.000 0.443 89 H N -0.765 118.197 119.070 -0.181 0.000 2.538 89 H HA 0.129 4.685 4.556 0.001 0.000 0.286 89 H C 0.121 175.407 175.328 -0.069 0.000 1.035 89 H CA 0.182 56.168 56.048 -0.103 0.000 1.169 89 H CB 0.563 30.270 29.762 -0.092 0.000 1.417 89 H HN 0.029 nan 8.280 nan 0.000 0.567 90 K N -0.463 119.934 120.400 -0.005 0.000 2.564 90 K HA 0.286 4.607 4.320 0.001 0.000 0.205 90 K C 0.738 177.345 176.600 0.011 0.000 1.053 90 K CA 0.318 56.610 56.287 0.007 0.000 1.072 90 K CB 1.118 33.613 32.500 -0.007 0.000 0.822 90 K HN 0.299 nan 8.250 nan 0.000 0.497 91 G N 0.759 109.563 108.800 0.006 0.000 2.132 91 G HA2 -0.184 3.777 3.960 0.001 0.000 0.228 91 G HA3 -0.184 3.777 3.960 0.001 0.000 0.228 91 G C -0.261 174.667 174.900 0.047 0.000 1.000 91 G CA -0.429 44.687 45.100 0.026 0.000 0.693 91 G HN 0.144 nan 8.290 nan 0.000 0.515 92 I N 2.475 123.073 120.570 0.047 0.000 2.321 92 I HA 0.381 4.552 4.170 0.001 0.000 0.291 92 I C 1.246 177.489 176.117 0.209 0.000 0.998 92 I CA -0.223 61.147 61.300 0.117 0.000 1.227 92 I CB 0.613 38.682 38.000 0.115 0.000 1.368 92 I HN 0.304 nan 8.210 nan 0.000 0.466 93 T N 2.851 117.515 114.554 0.183 0.000 2.874 93 T HA 0.278 4.629 4.350 0.001 0.000 0.281 93 T C 1.140 175.884 174.700 0.074 0.000 0.994 93 T CA -0.678 61.518 62.100 0.160 0.000 1.015 93 T CB 1.534 70.437 68.868 0.059 0.000 1.028 93 T HN 0.403 nan 8.240 nan 0.000 0.523 94 L N 0.974 122.041 121.223 -0.260 0.000 2.079 94 L HA -0.082 4.259 4.340 0.001 0.000 0.210 94 L C 2.619 179.416 176.870 -0.122 0.000 1.081 94 L CA 1.882 56.452 54.840 -0.449 0.000 0.752 94 L CB -1.024 40.667 42.059 -0.613 0.000 0.896 94 L HN 0.868 nan 8.230 nan 0.000 0.433 95 E N -0.928 119.230 120.200 -0.069 0.000 2.107 95 E HA -0.211 4.139 4.350 0.001 0.000 0.191 95 E C 1.754 178.366 176.600 0.019 0.000 0.982 95 E CA 1.545 57.932 56.400 -0.021 0.000 0.809 95 E CB -0.970 28.717 29.700 -0.021 0.000 0.756 95 E HN 0.703 nan 8.360 nan 0.000 0.459 96 N N 1.766 120.494 118.700 0.047 0.000 2.043 96 N HA -0.156 4.584 4.740 0.001 0.000 0.193 96 N C 2.111 177.687 175.510 0.110 0.000 1.037 96 N CA 1.466 54.562 53.050 0.076 0.000 0.851 96 N CB -0.263 38.291 38.487 0.112 0.000 1.027 96 N HN 0.261 nan 8.380 nan 0.000 0.422 97 A N 1.413 124.356 122.820 0.205 0.000 1.892 97 A HA -0.167 4.154 4.320 0.001 0.000 0.218 97 A C 2.378 180.039 177.584 0.129 0.000 1.188 97 A CA 1.987 54.215 52.037 0.318 0.000 0.631 97 A CB -1.048 18.221 19.000 0.447 0.000 0.822 97 A HN 0.389 nan 8.150 nan 0.000 0.447 98 A N -0.482 122.390 122.820 0.087 0.000 1.883 98 A HA -0.209 4.112 4.320 0.001 0.000 0.217 98 A C 2.009 179.601 177.584 0.014 0.000 1.186 98 A CA 2.340 54.410 52.037 0.055 0.000 0.624 98 A CB -0.568 18.452 19.000 0.032 0.000 0.822 98 A HN 0.569 nan 8.150 nan 0.000 0.444 99 E N 0.126 120.321 120.200 -0.008 0.000 2.051 99 E HA -0.128 4.223 4.350 0.001 0.000 0.192 99 E C 1.688 178.223 176.600 -0.108 0.000 0.991 99 E CA 1.529 57.903 56.400 -0.044 0.000 0.799 99 E CB -0.412 29.265 29.700 -0.038 0.000 0.748 99 E HN 0.622 nan 8.360 nan 0.000 0.449 100 I N -0.168 120.301 120.570 -0.168 0.000 2.361 100 I HA -0.198 3.973 4.170 0.001 0.000 0.251 100 I C 1.902 177.753 176.117 -0.443 0.000 1.133 100 I CA 0.738 61.799 61.300 -0.399 0.000 1.413 100 I CB -0.114 37.592 38.000 -0.491 0.000 1.073 100 I HN 0.195 nan 8.210 nan 0.000 0.424 101 M N 0.236 119.687 119.600 -0.248 0.000 2.659 101 M HA -0.030 4.450 4.480 0.001 0.000 0.243 101 M C 2.095 178.471 176.300 0.128 0.000 1.111 101 M CA 0.734 56.004 55.300 -0.051 0.000 1.070 101 M CB -0.739 31.895 32.600 0.057 0.000 1.525 101 M HN 0.245 nan 8.290 nan 0.000 0.517 102 S N -2.037 113.670 115.700 0.012 0.000 2.528 102 S HA 0.016 4.487 4.470 0.001 0.000 0.219 102 S C 0.835 175.447 174.600 0.021 0.000 0.985 102 S CA -0.326 57.884 58.200 0.016 0.000 0.914 102 S CB -0.334 62.851 63.200 -0.026 0.000 0.776 102 S HN 0.529 nan 8.310 nan 0.000 0.526 103 D N 0.325 120.724 120.400 -0.002 0.000 2.389 103 D HA 0.040 4.681 4.640 0.001 0.000 0.247 103 D C 0.605 177.042 176.300 0.228 0.000 1.128 103 D CA -0.228 53.778 54.000 0.011 0.000 0.884 103 D CB 0.479 41.281 40.800 0.002 0.000 1.194 103 D HN 0.409 nan 8.370 nan 0.000 0.441 104 Y N 1.897 122.250 120.300 0.089 0.000 2.145 104 Y HA -0.246 4.305 4.550 0.002 0.000 0.286 104 Y C 2.391 178.370 175.900 0.131 0.000 1.145 104 Y CA 0.239 58.394 58.100 0.092 0.000 1.148 104 Y CB 0.001 38.495 38.460 0.057 0.000 0.981 104 Y HN 0.282 nan 8.280 nan 0.000 0.507 105 V N -0.645 119.407 119.914 0.229 0.000 2.255 105 V HA -0.360 3.761 4.120 0.001 0.000 0.247 105 V C 1.850 177.995 176.094 0.085 0.000 1.051 105 V CA 1.942 64.282 62.300 0.068 0.000 1.018 105 V CB -1.120 30.615 31.823 -0.146 0.000 0.641 105 V HN 0.337 nan 8.190 nan 0.000 0.445 106 Y N -0.823 119.490 120.300 0.022 0.000 2.151 106 Y HA -0.278 4.272 4.550 0.001 0.000 0.284 106 Y C 2.309 178.246 175.900 0.062 0.000 1.166 106 Y CA 2.246 60.343 58.100 -0.005 0.000 1.163 106 Y CB -0.694 37.708 38.460 -0.097 0.000 0.974 106 Y HN 0.216 nan 8.280 nan 0.000 0.511 107 F N -0.348 119.706 119.950 0.174 0.000 2.146 107 F HA -0.151 4.376 4.527 0.001 0.000 0.298 107 F C 2.323 178.200 175.800 0.129 0.000 1.096 107 F CA 1.114 59.221 58.000 0.180 0.000 1.275 107 F CB -0.539 38.565 39.000 0.172 0.000 1.008 107 F HN -0.014 nan 8.300 nan 0.000 0.480 108 A N -0.445 122.515 122.820 0.233 0.000 1.902 108 A HA -0.133 4.188 4.320 0.001 0.000 0.217 108 A C 2.279 179.850 177.584 -0.021 0.000 1.181 108 A CA 1.876 53.970 52.037 0.095 0.000 0.623 108 A CB -1.335 17.715 19.000 0.083 0.000 0.818 108 A HN 0.220 nan 8.150 nan 0.000 0.443 109 V N -0.597 119.288 119.914 -0.048 0.000 2.407 109 V HA -0.274 3.847 4.120 0.001 0.000 0.248 109 V C 2.553 178.566 176.094 -0.134 0.000 1.055 109 V CA 2.295 64.539 62.300 -0.094 0.000 1.049 109 V CB -0.639 31.106 31.823 -0.131 0.000 0.662 109 V HN 0.661 nan 8.190 nan 0.000 0.455 110 M N -0.917 118.567 119.600 -0.193 0.000 2.296 110 M HA -0.061 4.420 4.480 0.001 0.000 0.265 110 M C 1.906 177.888 176.300 -0.531 0.000 1.064 110 M CA 1.734 56.809 55.300 -0.374 0.000 1.109 110 M CB -0.482 31.812 32.600 -0.510 0.000 1.396 110 M HN 0.207 nan 8.290 nan 0.000 0.430 111 M N -1.029 118.360 119.600 -0.351 0.000 2.175 111 M HA -0.092 4.388 4.480 0.001 0.000 0.264 111 M C 2.104 178.340 176.300 -0.106 0.000 1.063 111 M CA 1.529 56.727 55.300 -0.170 0.000 1.119 111 M CB -0.542 32.050 32.600 -0.014 0.000 1.377 111 M HN 0.442 nan 8.290 nan 0.000 0.415 112 A N 0.409 123.171 122.820 -0.097 0.000 1.930 112 A HA -0.188 4.133 4.320 0.001 0.000 0.217 112 A C 2.044 179.580 177.584 -0.079 0.000 1.175 112 A CA 1.889 53.887 52.037 -0.065 0.000 0.627 112 A CB -0.477 18.491 19.000 -0.052 0.000 0.815 112 A HN 0.372 nan 8.150 nan 0.000 0.443 113 K N 0.088 120.417 120.400 -0.119 0.000 2.097 113 K HA 0.013 4.334 4.320 0.001 0.000 0.206 113 K C 1.269 177.804 176.600 -0.108 0.000 1.049 113 K CA 1.506 57.727 56.287 -0.109 0.000 0.933 113 K CB -0.383 32.042 32.500 -0.126 0.000 0.717 113 K HN 0.436 nan 8.250 nan 0.000 0.442 114 L N -1.220 119.913 121.223 -0.150 0.000 2.640 114 L HA 0.328 4.669 4.340 0.001 0.000 0.230 114 L C 1.082 177.936 176.870 -0.026 0.000 1.123 114 L CA 0.250 55.029 54.840 -0.102 0.000 0.900 114 L CB 0.364 42.325 42.059 -0.164 0.000 1.146 114 L HN 0.592 nan 8.230 nan 0.000 0.484 115 G N -0.183 108.605 108.800 -0.021 0.000 2.232 115 G HA2 -0.244 3.716 3.960 0.001 0.000 0.226 115 G HA3 -0.244 3.716 3.960 0.001 0.000 0.226 115 G C 0.879 175.799 174.900 0.033 0.000 0.996 115 G CA 0.157 45.263 45.100 0.009 0.000 0.626 115 G HN 0.334 nan 8.290 nan 0.000 0.509 116 E N -0.060 120.176 120.200 0.060 0.000 2.265 116 E HA 0.129 4.479 4.350 0.001 0.000 0.196 116 E C 0.941 177.570 176.600 0.048 0.000 0.996 116 E CA 1.365 57.817 56.400 0.086 0.000 0.832 116 E CB 0.232 30.024 29.700 0.153 0.000 0.756 116 E HN 0.537 nan 8.360 nan 0.000 0.491 117 V N 1.193 121.120 119.914 0.022 0.000 3.087 117 V HA 0.068 4.189 4.120 0.001 0.000 0.306 117 V C -0.087 176.005 176.094 -0.003 0.000 1.187 117 V CA -0.668 61.637 62.300 0.008 0.000 0.999 117 V CB 2.553 34.378 31.823 0.003 0.000 1.049 117 V HN -0.139 nan 8.190 nan 0.000 0.431 118 D N 1.740 122.138 120.400 -0.004 0.000 2.346 118 D HA 0.319 4.960 4.640 0.001 0.000 0.206 118 D C 0.580 176.874 176.300 -0.010 0.000 1.001 118 D CA 1.273 55.269 54.000 -0.007 0.000 0.871 118 D CB 1.450 42.247 40.800 -0.005 0.000 0.943 118 D HN 0.765 nan 8.370 nan 0.000 0.518 119 G N -0.547 108.246 108.800 -0.012 0.000 2.495 119 G HA2 0.444 4.405 3.960 0.001 0.000 0.294 119 G HA3 0.444 4.405 3.960 0.001 0.000 0.294 119 G C -1.854 173.037 174.900 -0.016 0.000 1.397 119 G CA -0.485 44.606 45.100 -0.014 0.000 0.790 119 G HN -0.067 nan 8.290 nan 0.000 0.486 120 V N -0.496 119.406 119.914 -0.020 0.000 2.789 120 V HA 0.733 4.854 4.120 0.001 0.000 0.311 120 V C -0.502 175.581 176.094 -0.019 0.000 1.073 120 V CA -0.730 61.558 62.300 -0.019 0.000 0.921 120 V CB 1.875 33.681 31.823 -0.029 0.000 1.009 120 V HN 0.705 nan 8.190 nan 0.000 0.426 121 V N 2.801 122.708 119.914 -0.012 0.000 2.604 121 V HA 0.867 4.988 4.120 0.001 0.000 0.305 121 V C -0.099 175.994 176.094 -0.002 0.000 1.043 121 V CA -0.014 62.280 62.300 -0.010 0.000 0.888 121 V CB 1.921 33.741 31.823 -0.004 0.000 0.995 121 V HN 0.993 nan 8.190 nan 0.000 0.429 122 S N 2.216 117.913 115.700 -0.005 0.000 2.672 122 S HA 0.754 5.225 4.470 0.001 0.000 0.271 122 S C 0.377 174.993 174.600 0.027 0.000 1.171 122 S CA 0.683 58.890 58.200 0.012 0.000 0.817 122 S CB 1.562 64.744 63.200 -0.030 0.000 1.150 122 S HN 2.023 nan 8.310 nan 0.000 0.478 123 G N 0.224 109.073 108.800 0.082 0.000 2.211 123 G HA2 -0.068 3.893 3.960 0.001 0.000 0.201 123 G HA3 -0.068 3.893 3.960 0.001 0.000 0.201 123 G C 1.087 176.049 174.900 0.105 0.000 0.997 123 G CA 0.717 45.879 45.100 0.102 0.000 0.652 123 G HN 1.469 nan 8.290 nan 0.000 0.500 124 A N 0.041 122.918 122.820 0.096 0.000 1.978 124 A HA 0.476 4.797 4.320 0.001 0.000 0.220 124 A C 2.043 179.660 177.584 0.055 0.000 1.170 124 A CA 2.435 54.512 52.037 0.067 0.000 0.636 124 A CB -0.231 18.804 19.000 0.059 0.000 0.810 124 A HN 1.976 nan 8.150 nan 0.000 0.448 125 A N -1.295 121.572 122.820 0.077 0.000 2.663 125 A HA 0.569 4.889 4.320 0.001 0.000 0.273 125 A C -0.340 177.093 177.584 -0.252 0.000 0.932 125 A CA -0.360 51.642 52.037 -0.058 0.000 1.055 125 A CB 0.115 19.063 19.000 -0.086 0.000 1.206 125 A HN 0.504 nan 8.150 nan 0.000 0.485 126 H N -0.544 118.539 119.070 0.022 0.000 3.046 126 H HA 0.452 5.009 4.556 0.001 0.000 0.363 126 H C 0.158 175.499 175.328 0.022 0.000 1.203 126 H CA -0.073 55.989 56.048 0.024 0.000 1.169 126 H CB 1.618 31.398 29.762 0.030 0.000 1.851 126 H HN 0.278 nan 8.280 nan 0.000 0.546 127 S N 0.795 116.584 115.700 0.148 0.000 2.573 127 S HA 0.003 4.474 4.470 0.001 0.000 0.277 127 S C 1.000 175.653 174.600 0.088 0.000 1.346 127 S CA 0.081 58.337 58.200 0.094 0.000 1.034 127 S CB 1.125 64.369 63.200 0.075 0.000 0.879 127 S HN 0.638 nan 8.310 nan 0.000 0.528 128 S N 2.295 118.030 115.700 0.059 0.000 2.359 128 S HA -0.172 4.299 4.470 0.001 0.000 0.223 128 S C 2.326 176.947 174.600 0.035 0.000 1.039 128 S CA 1.782 60.006 58.200 0.040 0.000 1.042 128 S CB -0.988 62.233 63.200 0.035 0.000 0.915 128 S HN 1.009 nan 8.310 nan 0.000 0.439 129 S N 1.605 117.332 115.700 0.044 0.000 2.419 129 S HA -0.119 4.352 4.470 0.001 0.000 0.233 129 S C 1.233 175.862 174.600 0.049 0.000 1.016 129 S CA 1.161 59.387 58.200 0.043 0.000 0.974 129 S CB -0.434 62.795 63.200 0.049 0.000 0.786 129 S HN 0.325 nan 8.310 nan 0.000 0.492 130 D N 1.610 122.049 120.400 0.066 0.000 2.224 130 D HA 0.019 4.660 4.640 0.001 0.000 0.205 130 D C 1.862 178.166 176.300 0.006 0.000 0.965 130 D CA 1.297 55.346 54.000 0.081 0.000 0.852 130 D CB -0.466 40.425 40.800 0.152 0.000 0.947 130 D HN 0.464 nan 8.370 nan 0.000 0.494 131 T N 0.731 115.276 114.554 -0.016 0.000 2.896 131 T HA -0.059 4.291 4.350 0.001 0.000 0.263 131 T C 1.848 176.498 174.700 -0.083 0.000 1.050 131 T CA 0.229 62.283 62.100 -0.077 0.000 1.140 131 T CB -0.072 68.770 68.868 -0.044 0.000 0.877 131 T HN 0.029 nan 8.240 nan 0.000 0.457 132 L N 1.568 122.767 121.223 -0.040 0.000 2.093 132 L HA 0.148 4.489 4.340 0.001 0.000 0.208 132 L C 2.477 179.320 176.870 -0.046 0.000 1.085 132 L CA 1.613 56.432 54.840 -0.035 0.000 0.755 132 L CB -0.567 41.489 42.059 -0.005 0.000 0.904 132 L HN 0.048 nan 8.230 nan 0.000 0.435 133 R N -0.005 120.476 120.500 -0.032 0.000 2.080 133 R HA -0.138 4.203 4.340 0.001 0.000 0.236 133 R C -0.606 175.638 176.300 -0.094 0.000 1.137 133 R CA 2.231 58.326 56.100 -0.009 0.000 0.943 133 R CB -1.476 28.869 30.300 0.075 0.000 0.846 133 R HN 0.313 nan 8.270 nan 0.000 0.431 134 P HA -0.037 nan 4.420 nan 0.000 0.218 134 P C 0.696 177.853 177.300 -0.238 0.000 1.149 134 P CA 1.829 64.584 63.100 -0.575 0.000 0.817 134 P CB -0.081 30.975 31.700 -1.073 0.000 0.785 135 A N -0.279 122.438 122.820 -0.170 0.000 1.858 135 A HA -0.141 4.180 4.320 0.001 0.000 0.216 135 A C 2.374 179.928 177.584 -0.050 0.000 1.190 135 A CA 1.870 53.850 52.037 -0.095 0.000 0.617 135 A CB -1.696 17.259 19.000 -0.074 0.000 0.827 135 A HN 0.030 nan 8.150 nan 0.000 0.443 136 V N 0.230 120.124 119.914 -0.034 0.000 2.407 136 V HA -0.305 3.816 4.120 0.001 0.000 0.248 136 V C 2.621 178.717 176.094 0.003 0.000 1.055 136 V CA 2.278 64.574 62.300 -0.007 0.000 1.049 136 V CB -0.859 30.968 31.823 0.006 0.000 0.662 136 V HN 0.644 nan 8.190 nan 0.000 0.455 137 Q N -1.018 118.792 119.800 0.017 0.000 2.187 137 Q HA 0.023 4.364 4.340 0.001 0.000 0.199 137 Q C 2.092 178.116 176.000 0.040 0.000 0.957 137 Q CA 1.321 57.154 55.803 0.051 0.000 0.857 137 Q CB 0.114 28.946 28.738 0.156 0.000 0.929 137 Q HN 0.587 nan 8.270 nan 0.000 0.453 138 I N -1.129 119.465 120.570 0.038 0.000 2.900 138 I HA -0.085 4.086 4.170 0.001 0.000 0.251 138 I C 1.825 177.936 176.117 -0.009 0.000 1.102 138 I CA 0.323 61.648 61.300 0.041 0.000 1.457 138 I CB 0.245 38.278 38.000 0.055 0.000 1.285 138 I HN -0.107 nan 8.210 nan 0.000 0.459 139 V N 1.293 121.191 119.914 -0.027 0.000 3.461 139 V HA -0.056 4.065 4.120 0.001 0.000 0.267 139 V C 1.079 177.161 176.094 -0.020 0.000 1.186 139 V CA 0.246 62.528 62.300 -0.031 0.000 1.154 139 V CB -0.674 31.126 31.823 -0.038 0.000 0.802 139 V HN 0.288 nan 8.190 nan 0.000 0.474 140 K N 1.312 121.703 120.400 -0.014 0.000 2.490 140 K HA -0.164 4.157 4.320 0.001 0.000 0.264 140 K C 0.202 176.797 176.600 -0.009 0.000 1.027 140 K CA 0.882 57.163 56.287 -0.009 0.000 1.139 140 K CB 0.077 32.572 32.500 -0.008 0.000 0.792 140 K HN 0.351 nan 8.250 nan 0.000 0.479 141 T N 2.154 116.707 114.554 -0.003 0.000 2.918 141 T HA 0.696 5.047 4.350 0.001 0.000 0.286 141 T C -0.500 174.199 174.700 -0.001 0.000 1.026 141 T CA -0.036 62.063 62.100 -0.003 0.000 1.031 141 T CB 1.431 70.299 68.868 0.000 0.000 1.046 141 T HN 0.626 nan 8.240 nan 0.000 0.479 142 A N 2.788 125.607 122.820 -0.003 0.000 2.519 142 A HA 0.303 4.624 4.320 0.001 0.000 0.236 142 A C 0.906 178.488 177.584 -0.004 0.000 0.875 142 A CA -0.163 51.872 52.037 -0.003 0.000 1.172 142 A CB -0.175 18.821 19.000 -0.006 0.000 1.211 142 A HN 0.803 nan 8.150 nan 0.000 0.454 143 K N -1.179 119.219 120.400 -0.003 0.000 2.365 143 K HA 0.520 4.840 4.320 0.001 0.000 0.197 143 K C 1.055 177.653 176.600 -0.003 0.000 1.042 143 K CA 1.223 57.507 56.287 -0.004 0.000 0.987 143 K CB 0.247 32.745 32.500 -0.004 0.000 0.779 143 K HN 0.687 nan 8.250 nan 0.000 0.484 144 G N 0.135 108.934 108.800 -0.001 0.000 2.586 144 G HA2 0.374 4.335 3.960 0.001 0.000 0.105 144 G HA3 0.374 4.335 3.960 0.001 0.000 0.105 144 G C -1.295 173.607 174.900 0.003 0.000 1.129 144 G CA -0.513 44.587 45.100 0.000 0.000 1.127 144 G HN 0.217 nan 8.290 nan 0.000 0.532 145 A N 0.366 123.188 122.820 0.003 0.000 2.981 145 A HA 0.786 5.106 4.320 0.001 0.000 0.280 145 A C 0.483 178.072 177.584 0.007 0.000 1.743 145 A CA 1.312 53.352 52.037 0.004 0.000 1.430 145 A CB -1.492 17.509 19.000 0.002 0.000 1.085 145 A HN 2.218 nan 8.150 nan 0.000 0.597 146 A N 0.750 123.576 122.820 0.011 0.000 2.586 146 A HA 0.734 5.055 4.320 0.001 0.000 0.291 146 A C -1.521 176.076 177.584 0.022 0.000 1.062 146 A CA -0.415 51.633 52.037 0.017 0.000 0.666 146 A CB 0.832 19.841 19.000 0.015 0.000 1.281 146 A HN 1.678 nan 8.150 nan 0.000 0.421 147 L N 0.299 121.541 121.223 0.032 0.000 2.549 147 L HA 0.786 5.126 4.340 0.001 0.000 0.259 147 L C 0.031 176.931 176.870 0.050 0.000 0.934 147 L CA 0.272 55.134 54.840 0.037 0.000 0.865 147 L CB 1.811 43.894 42.059 0.040 0.000 1.352 147 L HN 1.825 nan 8.230 nan 0.000 0.410 148 A N 2.893 125.741 122.820 0.046 0.000 2.520 148 A HA 0.619 4.940 4.320 0.001 0.000 0.245 148 A C 0.036 177.665 177.584 0.074 0.000 1.072 148 A CA 0.825 52.895 52.037 0.055 0.000 0.761 148 A CB -0.431 18.593 19.000 0.039 0.000 1.004 148 A HN 1.191 nan 8.150 nan 0.000 0.499 149 S N 0.367 116.129 115.700 0.102 0.000 2.611 149 S HA 0.803 5.274 4.470 0.001 0.000 0.268 149 S C -0.565 174.133 174.600 0.163 0.000 1.156 149 S CA -0.269 58.008 58.200 0.130 0.000 0.817 149 S CB 1.145 64.435 63.200 0.149 0.000 1.122 149 S HN 2.096 nan 8.310 nan 0.000 0.466 150 A N 0.761 123.674 122.820 0.156 0.000 2.337 150 A HA 0.978 5.299 4.320 0.001 0.000 0.331 150 A C -0.675 177.047 177.584 0.230 0.000 1.137 150 A CA -0.889 51.194 52.037 0.077 0.000 0.807 150 A CB 0.442 19.443 19.000 0.003 0.000 1.250 150 A HN 1.696 nan 8.150 nan 0.000 0.468 151 F N -1.190 118.760 119.950 -0.000 0.000 2.685 151 F HA 0.892 5.420 4.527 0.001 0.000 0.315 151 F C -1.768 174.000 175.800 -0.052 0.000 1.126 151 F CA -1.695 56.384 58.000 0.132 0.000 0.950 151 F CB 1.098 40.186 39.000 0.148 0.000 1.360 151 F HN 0.358 nan 8.300 nan 0.000 0.469 152 F N 1.569 121.643 119.950 0.206 0.000 2.563 152 F HA 0.668 5.195 4.527 0.001 0.000 0.316 152 F C -0.705 175.191 175.800 0.160 0.000 1.076 152 F CA -0.992 56.991 58.000 -0.028 0.000 0.921 152 F CB 1.991 40.809 39.000 -0.302 0.000 1.209 152 F HN 0.285 nan 8.300 nan 0.000 0.462 153 I N 3.564 124.272 120.570 0.229 0.000 2.396 153 I HA 0.363 4.534 4.170 0.001 0.000 0.292 153 I C -0.421 175.737 176.117 0.068 0.000 0.999 153 I CA -0.283 61.059 61.300 0.070 0.000 1.310 153 I CB 0.889 38.660 38.000 -0.382 0.000 1.404 153 I HN 0.325 nan 8.210 nan 0.000 0.496 154 I N 5.145 125.718 120.570 0.005 0.000 2.468 154 I HA 0.268 4.438 4.170 0.001 0.000 0.285 154 I C -0.628 175.550 176.117 0.102 0.000 1.039 154 I CA -0.300 60.971 61.300 -0.048 0.000 1.074 154 I CB 1.559 39.313 38.000 -0.410 0.000 1.228 154 I HN 0.410 nan 8.210 nan 0.000 0.436 155 S N 5.567 121.331 115.700 0.106 0.000 2.488 155 S HA 0.343 4.814 4.470 0.001 0.000 0.310 155 S C -0.101 174.579 174.600 0.134 0.000 1.093 155 S CA -0.543 57.746 58.200 0.147 0.000 1.129 155 S CB 0.975 64.281 63.200 0.176 0.000 0.989 155 S HN 0.288 nan 8.310 nan 0.000 0.479 156 V N 5.932 125.961 119.914 0.193 0.000 2.508 156 V HA 0.132 4.253 4.120 0.001 0.000 0.281 156 V C -1.380 174.787 176.094 0.121 0.000 1.041 156 V CA -1.432 60.963 62.300 0.159 0.000 1.016 156 V CB 0.395 32.353 31.823 0.226 0.000 0.984 156 V HN 0.523 nan 8.190 nan 0.000 0.478 157 P HA -0.137 nan 4.420 nan 0.000 0.203 157 P C 0.271 177.603 177.300 0.054 0.000 0.967 157 P CA 1.034 64.171 63.100 0.063 0.000 0.946 157 P CB 0.080 31.808 31.700 0.047 0.000 0.690 158 D N -0.775 119.649 120.400 0.040 0.000 2.713 158 D HA 0.118 4.758 4.640 0.001 0.000 0.229 158 D C -0.512 175.791 176.300 0.006 0.000 1.136 158 D CA 0.086 54.098 54.000 0.019 0.000 1.010 158 D CB -1.171 39.636 40.800 0.011 0.000 1.084 158 D HN -0.009 nan 8.370 nan 0.000 0.495 159 C N 1.510 120.823 119.300 0.021 0.000 2.298 159 C HA 0.188 4.649 4.460 0.001 0.000 0.323 159 C C 1.693 176.643 174.990 -0.066 0.000 1.284 159 C CA -0.634 58.388 59.018 0.007 0.000 1.577 159 C CB 0.181 28.015 27.740 0.157 0.000 2.249 159 C HN 0.547 nan 8.230 nan 0.000 0.497 160 E N 3.242 123.292 120.200 -0.250 0.000 2.371 160 E HA -0.017 4.334 4.350 0.001 0.000 0.194 160 E C -0.389 176.105 176.600 -0.177 0.000 1.012 160 E CA 0.529 56.771 56.400 -0.262 0.000 0.860 160 E CB 0.086 29.569 29.700 -0.362 0.000 0.811 160 E HN 0.826 nan 8.360 nan 0.000 0.502 161 Y N 0.746 121.124 120.300 0.130 0.000 2.408 161 Y HA 0.467 5.017 4.550 0.001 0.000 0.324 161 Y C 1.467 177.371 175.900 0.007 0.000 1.302 161 Y CA -0.326 57.866 58.100 0.154 0.000 1.384 161 Y CB 0.934 39.581 38.460 0.313 0.000 1.367 161 Y HN 0.134 nan 8.280 nan 0.000 0.525 162 G N 0.254 109.075 108.800 0.034 0.000 2.601 162 G HA2 -0.289 3.672 3.960 0.001 0.000 0.252 162 G HA3 -0.289 3.672 3.960 0.001 0.000 0.252 162 G C -0.336 174.400 174.900 -0.273 0.000 1.294 162 G CA -0.198 44.551 45.100 -0.585 0.000 0.912 162 G HN 0.729 nan 8.290 nan 0.000 0.574 163 S N 1.316 116.848 115.700 -0.280 0.000 3.036 163 S HA 0.428 4.899 4.470 0.001 0.000 0.301 163 S C 0.539 175.089 174.600 -0.083 0.000 1.205 163 S CA 0.852 59.013 58.200 -0.065 0.000 0.999 163 S CB -0.741 62.528 63.200 0.114 0.000 1.337 163 S HN 0.773 nan 8.310 nan 0.000 0.515 164 D N 3.259 123.626 120.400 -0.056 0.000 2.689 164 D HA -0.193 4.448 4.640 0.001 0.000 0.237 164 D C 0.995 177.281 176.300 -0.022 0.000 1.148 164 D CA 1.347 55.331 54.000 -0.027 0.000 0.656 164 D CB -1.428 39.369 40.800 -0.004 0.000 1.050 164 D HN 1.087 nan 8.370 nan 0.000 0.426 165 G N -0.993 107.780 108.800 -0.046 0.000 2.162 165 G HA2 -0.326 3.634 3.960 0.001 0.000 0.260 165 G HA3 -0.326 3.634 3.960 0.001 0.000 0.260 165 G C 0.465 175.392 174.900 0.047 0.000 0.976 165 G CA 0.767 45.904 45.100 0.061 0.000 0.655 165 G HN 0.516 nan 8.290 nan 0.000 0.533 166 T N 0.290 114.737 114.554 -0.179 0.000 2.859 166 T HA 0.736 5.087 4.350 0.001 0.000 0.281 166 T C -0.623 173.892 174.700 -0.309 0.000 1.005 166 T CA -0.058 61.991 62.100 -0.086 0.000 1.025 166 T CB 1.296 70.145 68.868 -0.031 0.000 0.977 166 T HN 0.255 nan 8.240 nan 0.000 0.458 167 F N 1.052 121.059 119.950 0.094 0.000 2.664 167 F HA 0.669 5.197 4.527 0.001 0.000 0.317 167 F C -0.565 175.363 175.800 0.213 0.000 1.108 167 F CA -1.271 56.804 58.000 0.124 0.000 0.957 167 F CB 1.465 40.454 39.000 -0.018 0.000 1.365 167 F HN 0.324 nan 8.300 nan 0.000 0.475 168 L N 1.435 122.961 121.223 0.504 0.000 2.346 168 L HA 0.674 5.015 4.340 0.001 0.000 0.276 168 L C -1.763 175.521 176.870 0.689 0.000 1.006 168 L CA -0.506 54.634 54.840 0.499 0.000 0.817 168 L CB 1.147 43.460 42.059 0.422 0.000 1.272 168 L HN 0.395 nan 8.230 nan 0.000 0.421 169 F N 2.898 123.071 119.950 0.371 0.000 2.469 169 F HA 0.501 5.029 4.527 0.001 0.000 0.332 169 F C 0.660 176.771 175.800 0.519 0.000 1.103 169 F CA -1.289 57.008 58.000 0.495 0.000 0.979 169 F CB 1.905 41.242 39.000 0.561 0.000 1.137 169 F HN 0.515 nan 8.300 nan 0.000 0.463 170 A N 2.905 126.105 122.820 0.633 0.000 2.906 170 A HA 0.249 4.570 4.320 0.001 0.000 0.289 170 A C 0.127 178.000 177.584 0.482 0.000 1.675 170 A CA -0.013 52.289 52.037 0.441 0.000 1.372 170 A CB -1.132 18.007 19.000 0.232 0.000 1.091 170 A HN 0.753 nan 8.150 nan 0.000 0.579 171 D N 0.978 121.635 120.400 0.427 0.000 3.763 171 D HA -0.127 4.514 4.640 0.001 0.000 0.232 171 D C 0.358 176.868 176.300 0.350 0.000 1.108 171 D CA 1.278 55.487 54.000 0.349 0.000 1.117 171 D CB -0.731 40.217 40.800 0.247 0.000 0.846 171 D HN 0.436 nan 8.370 nan 0.000 0.405 172 S N 0.900 116.840 115.700 0.400 0.000 2.568 172 S HA 0.399 4.870 4.470 0.001 0.000 0.232 172 S C 1.243 176.056 174.600 0.356 0.000 0.975 172 S CA 0.222 58.604 58.200 0.303 0.000 0.949 172 S CB 1.353 64.714 63.200 0.269 0.000 0.829 172 S HN 0.602 nan 8.310 nan 0.000 0.479 173 G N 0.522 109.516 108.800 0.323 0.000 5.070 173 G HA2 0.426 4.387 3.960 0.001 0.000 0.249 173 G HA3 0.426 4.387 3.960 0.001 0.000 0.249 173 G C -0.079 174.908 174.900 0.146 0.000 0.931 173 G CA -0.018 45.239 45.100 0.262 0.000 0.753 173 G HN 0.317 nan 8.290 nan 0.000 0.320 174 M N -0.846 118.831 119.600 0.129 0.000 1.790 174 M HA 0.320 4.801 4.480 0.001 0.000 0.170 174 M C -0.731 175.620 176.300 0.085 0.000 1.824 174 M CA 0.226 55.581 55.300 0.092 0.000 0.849 174 M CB 0.356 33.003 32.600 0.078 0.000 1.585 174 M HN -0.194 nan 8.290 nan 0.000 0.629 175 V N 3.439 123.408 119.914 0.092 0.000 2.434 175 V HA -0.035 4.086 4.120 0.001 0.000 0.281 175 V C 0.615 176.758 176.094 0.081 0.000 1.005 175 V CA 0.712 63.061 62.300 0.081 0.000 1.089 175 V CB 0.063 31.937 31.823 0.085 0.000 0.978 175 V HN 0.574 nan 8.190 nan 0.000 0.474 176 E N 3.820 124.059 120.200 0.065 0.000 2.021 176 E HA 0.018 4.369 4.350 0.001 0.000 0.189 176 E C 0.569 177.202 176.600 0.056 0.000 0.980 176 E CA 1.024 57.459 56.400 0.059 0.000 0.803 176 E CB 0.104 29.832 29.700 0.047 0.000 0.766 176 E HN 0.644 nan 8.360 nan 0.000 0.449 177 M N 2.065 121.695 119.600 0.049 0.000 2.634 177 M HA 0.286 4.767 4.480 0.001 0.000 0.211 177 M C -2.477 173.850 176.300 0.045 0.000 1.019 177 M CA -1.625 53.702 55.300 0.045 0.000 0.834 177 M CB 1.349 33.970 32.600 0.035 0.000 1.376 177 M HN -0.111 nan 8.290 nan 0.000 0.465 178 P HA 0.151 nan 4.420 nan 0.000 0.271 178 P C -0.022 177.303 177.300 0.041 0.000 1.216 178 P CA 0.037 63.168 63.100 0.051 0.000 0.776 178 P CB 0.908 32.647 31.700 0.065 0.000 0.881 179 S N 1.332 117.052 115.700 0.033 0.000 2.640 179 S HA 0.098 4.569 4.470 0.001 0.000 0.262 179 S C 1.467 176.081 174.600 0.023 0.000 1.232 179 S CA -0.525 57.691 58.200 0.026 0.000 0.988 179 S CB -0.154 63.058 63.200 0.020 0.000 1.034 179 S HN 0.185 nan 8.310 nan 0.000 0.569 180 V N 1.447 121.371 119.914 0.017 0.000 2.287 180 V HA -0.157 3.964 4.120 0.001 0.000 0.248 180 V C 2.724 178.825 176.094 0.011 0.000 1.053 180 V CA 2.485 64.792 62.300 0.012 0.000 1.027 180 V CB -1.367 30.459 31.823 0.006 0.000 0.646 180 V HN 0.845 nan 8.190 nan 0.000 0.447 181 E N -0.025 120.182 120.200 0.011 0.000 2.077 181 E HA -0.186 4.165 4.350 0.001 0.000 0.193 181 E C 1.984 178.594 176.600 0.016 0.000 0.989 181 E CA 1.331 57.737 56.400 0.010 0.000 0.800 181 E CB -0.461 29.244 29.700 0.009 0.000 0.746 181 E HN 0.560 nan 8.360 nan 0.000 0.452 182 D N -0.121 120.293 120.400 0.022 0.000 2.116 182 D HA -0.147 4.494 4.640 0.001 0.000 0.193 182 D C 1.979 178.301 176.300 0.036 0.000 0.998 182 D CA 1.096 55.115 54.000 0.032 0.000 0.836 182 D CB -0.266 40.556 40.800 0.038 0.000 0.951 182 D HN 0.047 nan 8.370 nan 0.000 0.449 183 V N 1.354 121.288 119.914 0.033 0.000 2.358 183 V HA -0.220 3.901 4.120 0.001 0.000 0.246 183 V C 2.528 178.633 176.094 0.019 0.000 1.047 183 V CA 1.693 64.013 62.300 0.033 0.000 1.035 183 V CB -0.783 31.056 31.823 0.027 0.000 0.658 183 V HN 0.180 nan 8.190 nan 0.000 0.452 184 A N 0.527 123.353 122.820 0.010 0.000 1.865 184 A HA -0.261 4.060 4.320 0.001 0.000 0.217 184 A C 2.113 179.701 177.584 0.006 0.000 1.191 184 A CA 2.172 54.210 52.037 0.002 0.000 0.623 184 A CB -0.771 18.229 19.000 -0.001 0.000 0.826 184 A HN 0.579 nan 8.150 nan 0.000 0.444 185 N N 0.015 118.723 118.700 0.013 0.000 2.104 185 N HA -0.120 4.621 4.740 0.001 0.000 0.190 185 N C 1.693 177.217 175.510 0.023 0.000 1.024 185 N CA 1.613 54.672 53.050 0.016 0.000 0.853 185 N CB -0.446 38.053 38.487 0.019 0.000 1.008 185 N HN 0.579 nan 8.380 nan 0.000 0.424 186 I N 1.137 121.728 120.570 0.035 0.000 2.286 186 I HA -0.228 3.943 4.170 0.001 0.000 0.248 186 I C 2.280 178.417 176.117 0.035 0.000 1.115 186 I CA 0.813 62.143 61.300 0.051 0.000 1.392 186 I CB -0.198 37.847 38.000 0.076 0.000 1.065 186 I HN 0.065 nan 8.210 nan 0.000 0.418 187 A N 0.140 122.970 122.820 0.017 0.000 1.930 187 A HA -0.110 4.211 4.320 0.001 0.000 0.217 187 A C 2.403 179.983 177.584 -0.007 0.000 1.175 187 A CA 1.458 53.493 52.037 -0.003 0.000 0.627 187 A CB -0.695 18.294 19.000 -0.018 0.000 0.815 187 A HN 0.234 nan 8.150 nan 0.000 0.443 188 V N -0.457 119.456 119.914 -0.002 0.000 2.283 188 V HA -0.175 3.946 4.120 0.001 0.000 0.243 188 V C 2.334 178.426 176.094 -0.002 0.000 1.039 188 V CA 1.739 64.037 62.300 -0.004 0.000 1.016 188 V CB -0.620 31.202 31.823 -0.001 0.000 0.650 188 V HN 0.551 nan 8.190 nan 0.000 0.449 189 I N 0.268 120.838 120.570 0.001 0.000 2.264 189 I HA -0.218 3.953 4.170 0.001 0.000 0.248 189 I C 2.460 178.558 176.117 -0.030 0.000 1.111 189 I CA 1.624 62.921 61.300 -0.005 0.000 1.382 189 I CB -0.328 37.677 38.000 0.009 0.000 1.060 189 I HN 0.213 nan 8.210 nan 0.000 0.418 190 S N 0.478 116.162 115.700 -0.026 0.000 2.383 190 S HA -0.088 4.383 4.470 0.001 0.000 0.227 190 S C 2.205 176.797 174.600 -0.012 0.000 1.026 190 S CA 1.038 59.206 58.200 -0.054 0.000 0.981 190 S CB -0.571 62.626 63.200 -0.005 0.000 0.818 190 S HN 0.652 nan 8.310 nan 0.000 0.472 191 A N 1.877 124.697 122.820 0.001 0.000 1.908 191 A HA -0.166 4.155 4.320 0.001 0.000 0.218 191 A C 2.030 179.660 177.584 0.076 0.000 1.181 191 A CA 1.622 53.678 52.037 0.031 0.000 0.627 191 A CB -0.449 18.552 19.000 0.002 0.000 0.818 191 A HN 0.459 nan 8.150 nan 0.000 0.445 192 K N -1.079 119.337 120.400 0.027 0.000 2.097 192 K HA -0.070 4.251 4.320 0.001 0.000 0.205 192 K C 2.043 178.642 176.600 -0.002 0.000 1.050 192 K CA 1.661 57.958 56.287 0.017 0.000 0.938 192 K CB -0.278 32.222 32.500 -0.000 0.000 0.718 192 K HN 0.464 nan 8.250 nan 0.000 0.442 193 T N 0.766 115.290 114.554 -0.050 0.000 2.812 193 T HA -0.092 4.259 4.350 0.001 0.000 0.264 193 T C 1.402 176.051 174.700 -0.084 0.000 1.042 193 T CA 0.834 62.852 62.100 -0.136 0.000 1.140 193 T CB -0.277 68.354 68.868 -0.394 0.000 0.870 193 T HN 0.173 nan 8.240 nan 0.000 0.445 194 F N 2.055 121.913 119.950 -0.153 0.000 2.095 194 F HA -0.133 4.395 4.527 0.001 0.000 0.298 194 F C 2.432 178.210 175.800 -0.036 0.000 1.104 194 F CA 1.869 59.820 58.000 -0.082 0.000 1.232 194 F CB -0.243 38.721 39.000 -0.058 0.000 0.987 194 F HN 0.163 nan 8.300 nan 0.000 0.475 195 E N 0.012 120.277 120.200 0.108 0.000 2.058 195 E HA -0.272 4.079 4.350 0.001 0.000 0.194 195 E C 2.192 178.743 176.600 -0.082 0.000 0.997 195 E CA 1.495 57.908 56.400 0.022 0.000 0.801 195 E CB -0.408 29.343 29.700 0.084 0.000 0.746 195 E HN 0.446 nan 8.360 nan 0.000 0.450 196 L N 0.512 121.701 121.223 -0.058 0.000 2.046 196 L HA -0.137 4.204 4.340 0.001 0.000 0.208 196 L C 2.040 178.863 176.870 -0.079 0.000 1.077 196 L CA 1.617 56.423 54.840 -0.057 0.000 0.747 196 L CB -0.186 41.854 42.059 -0.032 0.000 0.896 196 L HN 0.218 nan 8.230 nan 0.000 0.432 197 L N -2.173 118.996 121.223 -0.091 0.000 2.202 197 L HA -0.016 4.325 4.340 0.001 0.000 0.205 197 L C 2.112 178.966 176.870 -0.025 0.000 1.083 197 L CA 0.340 55.172 54.840 -0.013 0.000 0.790 197 L CB -0.216 41.912 42.059 0.116 0.000 0.942 197 L HN 0.048 nan 8.230 nan 0.000 0.452 198 V N -1.490 118.260 119.914 -0.274 0.000 2.992 198 V HA -0.017 4.104 4.120 0.001 0.000 0.250 198 V C 0.528 176.465 176.094 -0.262 0.000 1.090 198 V CA 0.234 62.330 62.300 -0.341 0.000 1.101 198 V CB -0.423 30.856 31.823 -0.906 0.000 0.743 198 V HN 0.548 nan 8.190 nan 0.000 0.468 199 Q N 0.948 120.601 119.800 -0.245 0.000 2.457 199 Q HA -0.188 4.153 4.340 0.001 0.000 0.333 199 Q C -0.593 175.348 176.000 -0.099 0.000 1.448 199 Q CA 0.835 56.558 55.803 -0.133 0.000 0.891 199 Q CB -1.108 27.576 28.738 -0.090 0.000 1.142 199 Q HN 0.634 nan 8.270 nan 0.000 0.375 200 D N -1.032 119.319 120.400 -0.081 0.000 2.648 200 D HA 0.290 4.930 4.640 0.001 0.000 0.244 200 D C -0.860 175.569 176.300 0.215 0.000 1.244 200 D CA -0.565 53.468 54.000 0.056 0.000 0.772 200 D CB 1.889 42.736 40.800 0.077 0.000 1.379 200 D HN -0.030 nan 8.370 nan 0.000 0.428 201 V N 3.651 123.674 119.914 0.181 0.000 2.446 201 V HA 0.252 4.372 4.120 0.001 0.000 0.276 201 V C -1.739 174.469 176.094 0.189 0.000 1.030 201 V CA -0.730 61.664 62.300 0.157 0.000 1.033 201 V CB 0.533 32.401 31.823 0.075 0.000 0.993 201 V HN 0.364 nan 8.190 nan 0.000 0.477 202 P HA 0.299 nan 4.420 nan 0.000 0.276 202 P C -0.799 176.411 177.300 -0.150 0.000 1.230 202 P CA -0.595 62.441 63.100 -0.107 0.000 0.776 202 P CB 0.960 32.678 31.700 0.029 0.000 0.888 203 K N 2.407 122.647 120.400 -0.265 0.000 2.621 203 K HA 0.325 4.646 4.320 0.001 0.000 0.233 203 K C -1.033 175.477 176.600 -0.151 0.000 0.972 203 K CA -0.599 55.599 56.287 -0.147 0.000 0.988 203 K CB 0.828 33.267 32.500 -0.102 0.000 1.187 203 K HN 0.132 nan 8.250 nan 0.000 0.471 204 V N 2.405 122.250 119.914 -0.115 0.000 2.461 204 V HA 0.569 4.690 4.120 0.001 0.000 0.275 204 V C 0.072 176.123 176.094 -0.071 0.000 1.047 204 V CA -0.859 61.383 62.300 -0.097 0.000 0.955 204 V CB 1.218 32.992 31.823 -0.082 0.000 0.988 204 V HN 0.730 nan 8.190 nan 0.000 0.471 205 A N 7.275 130.059 122.820 -0.061 0.000 2.258 205 A HA 0.727 5.048 4.320 0.001 0.000 0.316 205 A C -0.099 177.379 177.584 -0.177 0.000 1.279 205 A CA -0.673 51.302 52.037 -0.103 0.000 0.876 205 A CB 0.529 19.471 19.000 -0.096 0.000 1.170 205 A HN 0.697 nan 8.150 nan 0.000 0.520 206 M N 4.471 123.976 119.600 -0.159 0.000 2.383 206 M HA 0.215 4.696 4.480 0.001 0.000 0.337 206 M C -0.220 175.956 176.300 -0.206 0.000 1.422 206 M CA 0.274 55.474 55.300 -0.167 0.000 1.333 206 M CB -0.896 31.638 32.600 -0.110 0.000 1.488 206 M HN 0.533 nan 8.290 nan 0.000 0.454 207 L N 1.353 122.398 121.223 -0.296 0.000 2.473 207 L HA 0.382 4.723 4.340 0.001 0.000 0.268 207 L C 0.878 177.643 176.870 -0.175 0.000 1.215 207 L CA 0.203 54.856 54.840 -0.313 0.000 0.823 207 L CB 0.816 42.581 42.059 -0.489 0.000 1.099 207 L HN 0.801 nan 8.230 nan 0.000 0.483 208 S N -1.124 114.487 115.700 -0.148 0.000 2.655 208 S HA 0.250 4.721 4.470 0.001 0.000 0.266 208 S C -0.177 174.408 174.600 -0.025 0.000 1.149 208 S CA -0.583 57.566 58.200 -0.085 0.000 0.818 208 S CB 0.575 63.666 63.200 -0.181 0.000 1.130 208 S HN 0.517 nan 8.310 nan 0.000 0.476 209 Y N 0.206 120.466 120.300 -0.066 0.000 2.482 209 Y HA 0.610 5.160 4.550 0.001 0.000 0.270 209 Y C 0.750 176.615 175.900 -0.057 0.000 1.152 209 Y CA 0.133 58.198 58.100 -0.060 0.000 1.292 209 Y CB -0.136 38.298 38.460 -0.043 0.000 1.070 209 Y HN 0.341 nan 8.280 nan 0.000 0.528 210 S N -0.006 115.388 115.700 -0.510 0.000 2.509 210 S HA 0.412 4.883 4.470 0.001 0.000 0.297 210 S C 0.631 175.089 174.600 -0.236 0.000 1.118 210 S CA -0.256 57.691 58.200 -0.423 0.000 1.074 210 S CB 1.586 64.437 63.200 -0.582 0.000 1.038 210 S HN 0.372 nan 8.310 nan 0.000 0.498 211 T N 3.073 117.529 114.554 -0.163 0.000 2.988 211 T HA 0.313 4.664 4.350 0.001 0.000 0.240 211 T C -0.059 174.573 174.700 -0.113 0.000 1.014 211 T CA 0.479 62.503 62.100 -0.126 0.000 1.155 211 T CB 0.033 68.844 68.868 -0.095 0.000 0.872 211 T HN 0.379 nan 8.240 nan 0.000 0.440 212 K N 0.632 120.972 120.400 -0.100 0.000 3.088 212 K HA 0.404 4.724 4.320 0.001 0.000 0.193 212 K C 0.304 176.858 176.600 -0.077 0.000 1.176 212 K CA 0.197 56.434 56.287 -0.085 0.000 0.907 212 K CB 0.747 33.207 32.500 -0.065 0.000 1.139 212 K HN 0.381 nan 8.250 nan 0.000 0.597 213 G N 0.980 109.724 108.800 -0.093 0.000 2.162 213 G HA2 -0.371 3.590 3.960 0.001 0.000 0.260 213 G HA3 -0.371 3.590 3.960 0.001 0.000 0.260 213 G C 0.879 175.734 174.900 -0.074 0.000 0.976 213 G CA 1.095 46.147 45.100 -0.080 0.000 0.655 213 G HN 0.518 nan 8.290 nan 0.000 0.533 214 S N -1.024 114.624 115.700 -0.087 0.000 2.474 214 S HA 0.564 5.034 4.470 0.001 0.000 0.235 214 S C 1.070 175.633 174.600 -0.060 0.000 0.997 214 S CA 1.545 59.705 58.200 -0.066 0.000 0.949 214 S CB 0.130 63.292 63.200 -0.063 0.000 0.766 214 S HN 2.174 nan 8.310 nan 0.000 0.517 215 A N 0.077 122.836 122.820 -0.101 0.000 2.604 215 A HA 0.761 5.082 4.320 0.001 0.000 0.295 215 A C -1.087 176.436 177.584 -0.103 0.000 1.067 215 A CA -0.932 51.062 52.037 -0.071 0.000 0.683 215 A CB 1.382 20.348 19.000 -0.058 0.000 1.281 215 A HN 0.274 nan 8.150 nan 0.000 0.407 216 K N 0.766 121.152 120.400 -0.024 0.000 2.565 216 K HA 0.679 4.999 4.320 0.001 0.000 0.249 216 K C -0.783 175.839 176.600 0.036 0.000 0.958 216 K CA 0.238 56.513 56.287 -0.020 0.000 0.806 216 K CB 1.634 34.123 32.500 -0.019 0.000 1.194 216 K HN 1.402 nan 8.250 nan 0.000 0.434 217 S N 1.931 117.657 115.700 0.044 0.000 2.727 217 S HA 0.218 4.689 4.470 0.001 0.000 0.278 217 S C 0.586 175.215 174.600 0.049 0.000 1.186 217 S CA -0.865 57.378 58.200 0.072 0.000 0.836 217 S CB 1.300 64.592 63.200 0.153 0.000 1.186 217 S HN 0.712 nan 8.310 nan 0.000 0.499 218 K N -0.057 120.372 120.400 0.048 0.000 2.103 218 K HA -0.025 4.296 4.320 0.001 0.000 0.207 218 K C 1.669 178.296 176.600 0.044 0.000 1.048 218 K CA 1.725 58.033 56.287 0.035 0.000 0.930 218 K CB -0.692 31.825 32.500 0.028 0.000 0.716 218 K HN 0.657 nan 8.250 nan 0.000 0.444 219 L N 0.162 121.433 121.223 0.079 0.000 2.093 219 L HA -0.118 4.222 4.340 0.001 0.000 0.208 219 L C 2.596 179.500 176.870 0.056 0.000 1.085 219 L CA 1.312 56.208 54.840 0.093 0.000 0.755 219 L CB -0.570 41.595 42.059 0.176 0.000 0.904 219 L HN 0.227 nan 8.230 nan 0.000 0.435 220 T N -0.591 113.982 114.554 0.031 0.000 2.821 220 T HA -0.155 4.196 4.350 0.001 0.000 0.267 220 T C 1.735 176.402 174.700 -0.054 0.000 1.046 220 T CA 1.335 63.389 62.100 -0.077 0.000 1.139 220 T CB -0.013 68.772 68.868 -0.139 0.000 0.871 220 T HN 0.378 nan 8.240 nan 0.000 0.454 221 E N 0.562 120.749 120.200 -0.023 0.000 2.107 221 E HA 0.039 4.390 4.350 0.001 0.000 0.191 221 E C 2.481 179.071 176.600 -0.017 0.000 0.982 221 E CA 0.801 57.188 56.400 -0.021 0.000 0.809 221 E CB -0.146 29.549 29.700 -0.009 0.000 0.756 221 E HN 0.464 nan 8.360 nan 0.000 0.459 222 A N 1.029 123.845 122.820 -0.006 0.000 1.858 222 A HA -0.210 4.111 4.320 0.001 0.000 0.216 222 A C 2.401 179.977 177.584 -0.014 0.000 1.190 222 A CA 2.088 54.124 52.037 -0.002 0.000 0.617 222 A CB -1.096 17.911 19.000 0.012 0.000 0.827 222 A HN 0.199 nan 8.150 nan 0.000 0.443 223 T N 0.443 114.983 114.554 -0.023 0.000 2.652 223 T HA -0.163 4.188 4.350 0.001 0.000 0.267 223 T C 1.827 176.498 174.700 -0.049 0.000 1.039 223 T CA 1.649 63.725 62.100 -0.041 0.000 1.153 223 T CB -0.488 68.342 68.868 -0.063 0.000 0.863 223 T HN 0.394 nan 8.240 nan 0.000 0.428 224 I N 1.250 121.787 120.570 -0.054 0.000 2.163 224 I HA -0.232 3.939 4.170 0.001 0.000 0.243 224 I C 2.911 179.006 176.117 -0.037 0.000 1.085 224 I CA 1.251 62.521 61.300 -0.051 0.000 1.347 224 I CB -0.456 37.512 38.000 -0.053 0.000 1.044 224 I HN 0.227 nan 8.210 nan 0.000 0.408 225 A N -0.343 122.461 122.820 -0.028 0.000 1.933 225 A HA -0.195 4.126 4.320 0.001 0.000 0.218 225 A C 2.457 180.030 177.584 -0.019 0.000 1.175 225 A CA 2.121 54.146 52.037 -0.020 0.000 0.628 225 A CB -0.665 18.327 19.000 -0.013 0.000 0.814 225 A HN 0.383 nan 8.150 nan 0.000 0.444 226 S N -0.567 115.121 115.700 -0.019 0.000 2.383 226 S HA -0.116 4.355 4.470 0.001 0.000 0.227 226 S C 2.058 176.643 174.600 -0.025 0.000 1.026 226 S CA 1.704 59.894 58.200 -0.017 0.000 0.981 226 S CB -0.453 62.738 63.200 -0.014 0.000 0.818 226 S HN 0.715 nan 8.310 nan 0.000 0.472 227 T N 2.220 116.753 114.554 -0.034 0.000 2.674 227 T HA -0.092 4.259 4.350 0.001 0.000 0.265 227 T C 1.826 176.507 174.700 -0.031 0.000 1.039 227 T CA 1.274 63.350 62.100 -0.039 0.000 1.150 227 T CB -0.215 68.624 68.868 -0.049 0.000 0.864 227 T HN 0.380 nan 8.240 nan 0.000 0.427 228 K N 0.400 120.783 120.400 -0.028 0.000 2.026 228 K HA -0.035 4.285 4.320 0.001 0.000 0.208 228 K C 2.200 178.789 176.600 -0.018 0.000 1.048 228 K CA 0.918 57.191 56.287 -0.023 0.000 0.929 228 K CB -0.426 32.061 32.500 -0.022 0.000 0.713 228 K HN 0.099 nan 8.250 nan 0.000 0.439 229 L N 1.306 122.520 121.223 -0.016 0.000 1.989 229 L HA -0.188 4.152 4.340 0.001 0.000 0.211 229 L C 2.186 179.049 176.870 -0.012 0.000 1.071 229 L CA 2.140 56.973 54.840 -0.012 0.000 0.749 229 L CB -0.952 41.102 42.059 -0.009 0.000 0.890 229 L HN 0.166 nan 8.230 nan 0.000 0.431 230 A N -1.259 121.552 122.820 -0.014 0.000 1.940 230 A HA -0.285 4.035 4.320 0.001 0.000 0.219 230 A C 2.197 179.771 177.584 -0.016 0.000 1.176 230 A CA 1.966 53.995 52.037 -0.015 0.000 0.631 230 A CB -0.621 18.368 19.000 -0.019 0.000 0.814 230 A HN 0.713 nan 8.150 nan 0.000 0.446 231 Q N -0.889 118.900 119.800 -0.019 0.000 2.167 231 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 231 Q C 1.914 177.905 176.000 -0.014 0.000 0.970 231 Q CA 1.267 57.059 55.803 -0.018 0.000 0.855 231 Q CB -0.074 28.651 28.738 -0.021 0.000 0.911 231 Q HN 0.600 nan 8.270 nan 0.000 0.438 232 E N 0.642 120.835 120.200 -0.012 0.000 2.072 232 E HA -0.116 4.235 4.350 0.001 0.000 0.191 232 E C 2.052 178.647 176.600 -0.008 0.000 0.985 232 E CA 0.788 57.182 56.400 -0.010 0.000 0.801 232 E CB -0.099 29.596 29.700 -0.009 0.000 0.750 232 E HN 0.384 nan 8.360 nan 0.000 0.452 233 L N -0.113 121.105 121.223 -0.008 0.000 2.141 233 L HA -0.055 4.286 4.340 0.001 0.000 0.209 233 L C 1.061 177.928 176.870 -0.006 0.000 1.094 233 L CA 1.031 55.867 54.840 -0.006 0.000 0.763 233 L CB -0.022 42.034 42.059 -0.005 0.000 0.908 233 L HN -0.050 nan 8.230 nan 0.000 0.437 234 A N -1.031 121.784 122.820 -0.007 0.000 3.409 234 A HA 0.374 4.695 4.320 0.001 0.000 0.282 234 A C -1.920 175.660 177.584 -0.008 0.000 1.064 234 A CA -0.691 51.342 52.037 -0.007 0.000 0.889 234 A CB 0.025 19.022 19.000 -0.006 0.000 1.251 234 A HN -0.079 nan 8.150 nan 0.000 0.538 235 P HA -0.102 nan 4.420 nan 0.000 0.228 235 P C 0.122 177.418 177.300 -0.008 0.000 1.151 235 P CA 1.123 64.218 63.100 -0.009 0.000 0.770 235 P CB 0.309 32.004 31.700 -0.008 0.000 0.786 236 D N -0.607 119.790 120.400 -0.006 0.000 2.340 236 D HA 0.144 4.784 4.640 0.001 0.000 0.220 236 D C 0.870 177.168 176.300 -0.003 0.000 1.039 236 D CA 0.245 54.242 54.000 -0.004 0.000 0.866 236 D CB 0.163 40.962 40.800 -0.001 0.000 0.913 236 D HN 0.283 nan 8.370 nan 0.000 0.523 237 I N 0.692 121.258 120.570 -0.006 0.000 2.460 237 I HA 0.336 4.507 4.170 0.001 0.000 0.298 237 I C 0.237 176.344 176.117 -0.017 0.000 0.989 237 I CA -1.193 60.102 61.300 -0.009 0.000 1.173 237 I CB 1.849 39.843 38.000 -0.010 0.000 1.338 237 I HN -0.202 nan 8.210 nan 0.000 0.456 238 A N 7.997 130.805 122.820 -0.021 0.000 2.410 238 A HA 0.589 4.910 4.320 0.001 0.000 0.292 238 A C -0.336 177.224 177.584 -0.040 0.000 1.232 238 A CA 0.135 52.156 52.037 -0.028 0.000 0.893 238 A CB -0.528 18.455 19.000 -0.027 0.000 1.131 238 A HN 0.612 nan 8.150 nan 0.000 0.530 239 I N 2.667 123.215 120.570 -0.038 0.000 2.500 239 I HA 0.282 4.453 4.170 0.001 0.000 0.286 239 I C -1.205 174.885 176.117 -0.045 0.000 1.063 239 I CA -0.547 60.726 61.300 -0.045 0.000 1.062 239 I CB 2.108 40.085 38.000 -0.039 0.000 1.223 239 I HN 0.512 nan 8.210 nan 0.000 0.435 240 D N 4.087 124.455 120.400 -0.053 0.000 2.457 240 D HA 0.738 5.379 4.640 0.001 0.000 0.240 240 D C -0.507 175.750 176.300 -0.071 0.000 1.041 240 D CA -0.177 53.790 54.000 -0.056 0.000 0.861 240 D CB 2.691 43.460 40.800 -0.052 0.000 1.394 240 D HN 0.649 nan 8.370 nan 0.000 0.473 241 G N 1.062 109.819 108.800 -0.072 0.000 2.591 241 G HA2 0.534 4.495 3.960 0.001 0.000 0.306 241 G HA3 0.534 4.495 3.960 0.001 0.000 0.306 241 G C -0.943 173.901 174.900 -0.094 0.000 1.334 241 G CA -0.602 44.448 45.100 -0.084 0.000 0.981 241 G HN 0.580 nan 8.290 nan 0.000 0.491 242 E N 0.484 120.616 120.200 -0.115 0.000 5.278 242 E HA -0.147 4.204 4.350 0.001 0.000 0.173 242 E C -1.580 174.935 176.600 -0.142 0.000 1.365 242 E CA 0.081 56.399 56.400 -0.136 0.000 1.205 242 E CB -0.966 28.656 29.700 -0.130 0.000 1.015 242 E HN 0.499 nan 8.360 nan 0.000 0.350 243 L N 3.621 124.748 121.223 -0.160 0.000 2.464 243 L HA 0.369 4.710 4.340 0.001 0.000 0.266 243 L C 0.347 177.106 176.870 -0.186 0.000 0.965 243 L CA -0.879 53.866 54.840 -0.158 0.000 0.833 243 L CB 2.030 43.999 42.059 -0.151 0.000 1.296 243 L HN 0.384 nan 8.230 nan 0.000 0.405 244 Q N 0.782 120.486 119.800 -0.160 0.000 2.382 244 Q HA 0.173 4.514 4.340 0.001 0.000 0.229 244 Q C 1.012 176.884 176.000 -0.212 0.000 1.006 244 Q CA -0.541 55.166 55.803 -0.159 0.000 0.916 244 Q CB 1.800 30.477 28.738 -0.102 0.000 1.235 244 Q HN 0.456 nan 8.270 nan 0.000 0.512 245 V N 1.490 121.252 119.914 -0.253 0.000 2.324 245 V HA -0.322 3.799 4.120 0.001 0.000 0.250 245 V C 1.807 177.786 176.094 -0.193 0.000 1.060 245 V CA 2.405 64.512 62.300 -0.321 0.000 1.042 245 V CB -0.796 30.852 31.823 -0.292 0.000 0.650 245 V HN 0.926 nan 8.190 nan 0.000 0.450 246 D N 1.097 121.412 120.400 -0.142 0.000 2.144 246 D HA -0.108 4.533 4.640 0.001 0.000 0.200 246 D C 1.981 178.206 176.300 -0.126 0.000 0.978 246 D CA 1.629 55.551 54.000 -0.130 0.000 0.833 246 D CB -0.454 40.294 40.800 -0.086 0.000 0.961 246 D HN 0.416 nan 8.370 nan 0.000 0.470 247 A N 0.787 123.541 122.820 -0.109 0.000 1.968 247 A HA 0.284 4.605 4.320 0.001 0.000 0.217 247 A C 2.388 179.920 177.584 -0.087 0.000 1.169 247 A CA 1.683 53.667 52.037 -0.089 0.000 0.638 247 A CB -0.677 18.272 19.000 -0.085 0.000 0.812 247 A HN 0.357 nan 8.150 nan 0.000 0.446 248 A N 0.203 122.959 122.820 -0.106 0.000 1.968 248 A HA 0.083 4.404 4.320 0.001 0.000 0.217 248 A C 1.984 179.572 177.584 0.007 0.000 1.169 248 A CA 1.493 53.492 52.037 -0.064 0.000 0.638 248 A CB -0.487 18.442 19.000 -0.118 0.000 0.812 248 A HN 1.020 nan 8.150 nan 0.000 0.446 249 I N -4.695 115.851 120.570 -0.039 0.000 4.323 249 I HA 0.309 4.479 4.170 0.001 0.000 0.328 249 I C -0.513 175.432 176.117 -0.285 0.000 1.310 249 I CA -0.075 61.195 61.300 -0.050 0.000 1.186 249 I CB 0.825 38.854 38.000 0.049 0.000 1.130 249 I HN -0.140 nan 8.210 nan 0.000 0.411 250 V N 4.188 123.912 119.914 -0.317 0.000 2.318 250 V HA 0.307 4.428 4.120 0.001 0.000 0.271 250 V C -1.443 174.628 176.094 -0.040 0.000 1.030 250 V CA -1.104 61.046 62.300 -0.249 0.000 0.844 250 V CB 0.761 32.440 31.823 -0.239 0.000 1.015 250 V HN 0.012 nan 8.190 nan 0.000 0.460 251 P HA -0.200 nan 4.420 nan 0.000 0.216 251 P C 1.678 178.998 177.300 0.034 0.000 1.154 251 P CA 1.283 64.414 63.100 0.051 0.000 0.865 251 P CB 0.343 32.095 31.700 0.086 0.000 0.789 252 K N -0.293 120.133 120.400 0.044 0.000 2.097 252 K HA -0.096 4.225 4.320 0.001 0.000 0.205 252 K C 1.800 178.406 176.600 0.010 0.000 1.050 252 K CA 1.157 57.462 56.287 0.030 0.000 0.938 252 K CB -0.454 32.071 32.500 0.041 0.000 0.718 252 K HN -0.094 nan 8.250 nan 0.000 0.442 253 V N 1.244 121.157 119.914 -0.003 0.000 2.358 253 V HA -0.228 3.893 4.120 0.001 0.000 0.246 253 V C 2.405 178.486 176.094 -0.023 0.000 1.047 253 V CA 1.877 64.165 62.300 -0.020 0.000 1.035 253 V CB -0.694 31.104 31.823 -0.042 0.000 0.658 253 V HN 0.474 nan 8.190 nan 0.000 0.452 254 A N 0.368 123.174 122.820 -0.023 0.000 1.892 254 A HA -0.219 4.102 4.320 0.001 0.000 0.218 254 A C 2.459 180.034 177.584 -0.015 0.000 1.188 254 A CA 2.374 54.397 52.037 -0.023 0.000 0.631 254 A CB -0.963 18.028 19.000 -0.015 0.000 0.822 254 A HN 0.610 nan 8.150 nan 0.000 0.447 255 A N -0.145 122.671 122.820 -0.005 0.000 1.986 255 A HA -0.123 4.197 4.320 0.001 0.000 0.220 255 A C 2.414 179.994 177.584 -0.006 0.000 1.171 255 A CA 2.531 54.566 52.037 -0.002 0.000 0.640 255 A CB -0.733 18.270 19.000 0.005 0.000 0.811 255 A HN 0.785 nan 8.150 nan 0.000 0.451 256 S N -0.484 115.210 115.700 -0.009 0.000 2.412 256 S HA 0.039 4.510 4.470 0.001 0.000 0.223 256 S C 1.802 176.391 174.600 -0.018 0.000 1.048 256 S CA 0.850 59.044 58.200 -0.011 0.000 0.954 256 S CB -0.198 62.997 63.200 -0.009 0.000 0.840 256 S HN 0.607 nan 8.310 nan 0.000 0.503 257 K N 1.572 121.958 120.400 -0.024 0.000 2.137 257 K HA 0.317 4.638 4.320 0.001 0.000 0.202 257 K C 0.591 177.169 176.600 -0.037 0.000 1.052 257 K CA 0.902 57.170 56.287 -0.033 0.000 0.961 257 K CB 0.070 32.545 32.500 -0.041 0.000 0.741 257 K HN 0.367 nan 8.250 nan 0.000 0.452 258 A N 2.594 125.393 122.820 -0.035 0.000 3.355 258 A HA 0.257 4.578 4.320 0.001 0.000 0.290 258 A C -2.644 174.924 177.584 -0.026 0.000 0.973 258 A CA -1.248 50.768 52.037 -0.036 0.000 0.933 258 A CB 0.056 19.029 19.000 -0.044 0.000 1.138 258 A HN -0.053 nan 8.150 nan 0.000 0.490 259 P HA 0.194 nan 4.420 nan 0.000 0.267 259 P C 0.877 178.168 177.300 -0.015 0.000 1.200 259 P CA 1.596 64.688 63.100 -0.015 0.000 0.772 259 P CB 0.686 32.378 31.700 -0.012 0.000 0.855 260 G N 1.048 109.841 108.800 -0.011 0.000 2.366 260 G HA2 -0.207 3.754 3.960 0.001 0.000 0.299 260 G HA3 -0.207 3.754 3.960 0.001 0.000 0.299 260 G C 0.189 175.081 174.900 -0.014 0.000 1.020 260 G CA 0.431 45.525 45.100 -0.010 0.000 1.026 260 G HN 0.846 nan 8.290 nan 0.000 0.512 261 S N -0.320 115.371 115.700 -0.016 0.000 2.509 261 S HA 0.743 5.214 4.470 0.001 0.000 0.297 261 S C -0.363 174.227 174.600 -0.017 0.000 1.118 261 S CA -0.979 57.209 58.200 -0.020 0.000 1.074 261 S CB 1.871 65.054 63.200 -0.028 0.000 1.038 261 S HN -0.012 nan 8.310 nan 0.000 0.498 262 P HA 0.015 nan 4.420 nan 0.000 0.222 262 P C 0.820 178.108 177.300 -0.019 0.000 1.147 262 P CA 0.578 63.668 63.100 -0.017 0.000 0.790 262 P CB 0.149 31.837 31.700 -0.020 0.000 0.780 263 V N -1.654 118.245 119.914 -0.024 0.000 3.058 263 V HA 0.278 4.398 4.120 0.001 0.000 0.233 263 V C 1.052 177.136 176.094 -0.017 0.000 1.255 263 V CA 0.276 62.560 62.300 -0.025 0.000 1.267 263 V CB -1.024 30.776 31.823 -0.038 0.000 1.049 263 V HN -0.023 nan 8.190 nan 0.000 0.486 264 A N 0.845 123.650 122.820 -0.025 0.000 2.598 264 A HA 0.355 4.676 4.320 0.001 0.000 0.239 264 A C 1.682 179.261 177.584 -0.009 0.000 1.032 264 A CA 1.300 53.322 52.037 -0.025 0.000 0.760 264 A CB -0.878 18.101 19.000 -0.035 0.000 0.946 264 A HN 1.652 nan 8.150 nan 0.000 0.512 265 G N 2.009 110.806 108.800 -0.005 0.000 2.299 265 G HA2 -0.289 3.672 3.960 0.001 0.000 0.237 265 G HA3 -0.289 3.672 3.960 0.001 0.000 0.237 265 G C 0.807 175.736 174.900 0.049 0.000 1.027 265 G CA 0.829 45.937 45.100 0.014 0.000 0.619 265 G HN 0.854 nan 8.290 nan 0.000 0.513 266 K N 0.637 121.062 120.400 0.041 0.000 2.402 266 K HA 0.654 4.975 4.320 0.001 0.000 0.204 266 K C 1.122 177.748 176.600 0.043 0.000 1.056 266 K CA 0.389 56.705 56.287 0.049 0.000 1.069 266 K CB 1.201 33.716 32.500 0.024 0.000 0.888 266 K HN 0.655 nan 8.250 nan 0.000 0.546 267 A N 2.557 125.418 122.820 0.068 0.000 2.565 267 A HA -0.016 4.305 4.320 0.001 0.000 0.237 267 A C 0.429 178.059 177.584 0.078 0.000 1.053 267 A CA 0.279 52.362 52.037 0.077 0.000 0.755 267 A CB -0.106 18.991 19.000 0.162 0.000 0.980 267 A HN 0.528 nan 8.150 nan 0.000 0.506 268 N N 0.190 118.818 118.700 -0.120 0.000 2.143 268 N HA 0.240 4.981 4.740 0.001 0.000 0.222 268 N C -0.888 174.404 175.510 -0.362 0.000 1.264 268 N CA 0.004 52.866 53.050 -0.313 0.000 0.897 268 N CB 0.627 38.834 38.487 -0.466 0.000 1.092 268 N HN 0.238 nan 8.380 nan 0.000 0.516 269 V N 1.529 121.318 119.914 -0.209 0.000 2.525 269 V HA 0.457 4.578 4.120 0.001 0.000 0.299 269 V C -1.392 174.784 176.094 0.136 0.000 1.034 269 V CA -0.728 61.505 62.300 -0.113 0.000 0.863 269 V CB 1.487 33.161 31.823 -0.249 0.000 0.999 269 V HN -0.028 nan 8.190 nan 0.000 0.423 270 F N 5.201 125.054 119.950 -0.161 0.000 2.404 270 F HA 0.600 5.128 4.527 0.001 0.000 0.354 270 F C 0.020 175.456 175.800 -0.608 0.000 1.122 270 F CA -1.681 55.999 58.000 -0.534 0.000 1.080 270 F CB 1.592 39.997 39.000 -0.992 0.000 1.131 270 F HN 0.173 nan 8.300 nan 0.000 0.471 271 I N 5.024 125.332 120.570 -0.436 0.000 2.362 271 I HA 0.304 4.475 4.170 0.001 0.000 0.289 271 I C -0.375 175.461 176.117 -0.468 0.000 0.994 271 I CA -0.895 60.210 61.300 -0.326 0.000 1.158 271 I CB 0.854 38.777 38.000 -0.129 0.000 1.315 271 I HN 0.272 nan 8.210 nan 0.000 0.451 272 F N 6.688 126.638 119.950 0.001 0.000 2.399 272 F HA 0.404 4.931 4.527 0.001 0.000 0.328 272 F C -1.151 174.650 175.800 0.002 0.000 1.084 272 F CA -1.524 56.465 58.000 -0.018 0.000 1.053 272 F CB 0.562 39.567 39.000 0.008 0.000 1.209 272 F HN 0.328 nan 8.300 nan 0.000 0.502 273 P HA -0.055 nan 4.420 nan 0.000 0.220 273 P C -1.038 176.330 177.300 0.114 0.000 1.148 273 P CA 1.395 64.563 63.100 0.114 0.000 0.803 273 P CB 0.019 31.777 31.700 0.097 0.000 0.782 274 D N -4.843 115.641 120.400 0.141 0.000 2.769 274 D HA 0.010 4.651 4.640 0.001 0.000 0.309 274 D C 0.132 176.485 176.300 0.089 0.000 1.315 274 D CA -0.730 53.332 54.000 0.104 0.000 0.780 274 D CB -0.271 40.570 40.800 0.068 0.000 1.312 274 D HN -0.286 nan 8.370 nan 0.000 0.437 275 L N 0.606 121.869 121.223 0.066 0.000 2.217 275 L HA 0.117 4.458 4.340 0.001 0.000 0.211 275 L C 1.403 178.271 176.870 -0.002 0.000 1.107 275 L CA 1.600 56.469 54.840 0.048 0.000 0.783 275 L CB -1.351 40.746 42.059 0.064 0.000 0.919 275 L HN 0.447 nan 8.230 nan 0.000 0.442 276 N N -0.456 118.242 118.700 -0.004 0.000 2.007 276 N HA -0.221 4.520 4.740 0.001 0.000 0.197 276 N C 1.913 177.373 175.510 -0.082 0.000 1.050 276 N CA 2.172 55.203 53.050 -0.031 0.000 0.856 276 N CB -0.834 37.643 38.487 -0.017 0.000 1.050 276 N HN 0.424 nan 8.380 nan 0.000 0.423 277 C N -0.049 119.202 119.300 -0.081 0.000 2.429 277 C HA -0.014 4.447 4.460 0.001 0.000 0.277 277 C C 2.716 177.388 174.990 -0.529 0.000 1.262 277 C CA 0.657 59.578 59.018 -0.163 0.000 1.733 277 C CB -1.521 26.230 27.740 0.017 0.000 2.010 277 C HN 0.552 nan 8.230 nan 0.000 0.483 278 G N 0.387 108.845 108.800 -0.571 0.000 2.402 278 G HA2 -0.244 3.716 3.960 0.001 0.000 0.216 278 G HA3 -0.244 3.716 3.960 0.001 0.000 0.216 278 G C 1.476 176.138 174.900 -0.397 0.000 1.162 278 G CA 1.234 45.767 45.100 -0.946 0.000 0.777 278 G HN 0.600 nan 8.290 nan 0.000 0.539 279 N N 0.179 118.784 118.700 -0.159 0.000 2.171 279 N HA 0.039 4.779 4.740 0.001 0.000 0.184 279 N C 2.156 177.567 175.510 -0.165 0.000 1.021 279 N CA 0.655 53.683 53.050 -0.036 0.000 0.854 279 N CB -0.173 38.316 38.487 0.002 0.000 0.994 279 N HN 0.335 nan 8.380 nan 0.000 0.426 280 I N 0.108 120.566 120.570 -0.186 0.000 2.315 280 I HA -0.196 3.975 4.170 0.001 0.000 0.248 280 I C 2.174 178.190 176.117 -0.168 0.000 1.117 280 I CA 0.957 62.151 61.300 -0.178 0.000 1.404 280 I CB -0.240 37.682 38.000 -0.130 0.000 1.071 280 I HN 0.210 nan 8.210 nan 0.000 0.419 281 A N 0.501 123.205 122.820 -0.192 0.000 1.873 281 A HA -0.263 4.058 4.320 0.001 0.000 0.215 281 A C 2.292 179.987 177.584 0.185 0.000 1.186 281 A CA 1.638 53.659 52.037 -0.026 0.000 0.616 281 A CB -0.989 17.908 19.000 -0.172 0.000 0.823 281 A HN 0.575 nan 8.150 nan 0.000 0.442 282 Y N 0.716 121.029 120.300 0.021 0.000 2.224 282 Y HA -0.121 4.429 4.550 0.001 0.000 0.289 282 Y C 1.899 177.667 175.900 -0.220 0.000 1.146 282 Y CA 1.861 59.874 58.100 -0.146 0.000 1.182 282 Y CB -0.243 37.932 38.460 -0.475 0.000 0.983 282 Y HN 0.099 nan 8.280 nan 0.000 0.524 283 K N 0.966 120.873 120.400 -0.821 0.000 2.057 283 K HA -0.097 4.224 4.320 0.001 0.000 0.206 283 K C 2.287 178.699 176.600 -0.313 0.000 1.050 283 K CA 1.702 57.557 56.287 -0.720 0.000 0.935 283 K CB -0.693 31.463 32.500 -0.573 0.000 0.715 283 K HN 0.479 nan 8.250 nan 0.000 0.439 284 I N 1.185 121.644 120.570 -0.186 0.000 2.264 284 I HA -0.285 3.886 4.170 0.001 0.000 0.248 284 I C 2.452 178.543 176.117 -0.043 0.000 1.111 284 I CA 1.185 62.434 61.300 -0.085 0.000 1.382 284 I CB -0.328 37.650 38.000 -0.037 0.000 1.060 284 I HN 0.079 nan 8.210 nan 0.000 0.418 285 A N -0.079 122.735 122.820 -0.011 0.000 1.872 285 A HA -0.254 4.067 4.320 0.001 0.000 0.214 285 A C 2.309 179.872 177.584 -0.035 0.000 1.187 285 A CA 1.564 53.608 52.037 0.012 0.000 0.614 285 A CB -0.697 18.322 19.000 0.032 0.000 0.826 285 A HN 0.472 nan 8.150 nan 0.000 0.442 286 Q N -0.912 118.843 119.800 -0.075 0.000 2.030 286 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 286 Q C 2.209 178.169 176.000 -0.066 0.000 0.986 286 Q CA 1.669 57.431 55.803 -0.068 0.000 0.843 286 Q CB -0.059 28.634 28.738 -0.074 0.000 0.904 286 Q HN 0.486 nan 8.270 nan 0.000 0.420 287 R N -0.302 120.143 120.500 -0.090 0.000 2.090 287 R HA 0.100 4.441 4.340 0.001 0.000 0.219 287 R C 2.303 178.577 176.300 -0.044 0.000 1.100 287 R CA 0.637 56.694 56.100 -0.071 0.000 0.991 287 R CB -0.257 29.986 30.300 -0.095 0.000 0.893 287 R HN 0.348 nan 8.270 nan 0.000 0.443 288 L N -0.132 121.069 121.223 -0.038 0.000 2.307 288 L HA 0.200 4.541 4.340 0.001 0.000 0.211 288 L C 2.055 178.927 176.870 0.003 0.000 1.099 288 L CA 0.738 55.569 54.840 -0.016 0.000 0.816 288 L CB -0.252 41.799 42.059 -0.014 0.000 0.952 288 L HN 0.059 nan 8.230 nan 0.000 0.455 289 A N -0.616 122.209 122.820 0.008 0.000 2.267 289 A HA 0.049 4.369 4.320 0.001 0.000 0.213 289 A C 1.087 178.685 177.584 0.022 0.000 1.192 289 A CA -0.019 52.035 52.037 0.028 0.000 0.851 289 A CB -0.006 19.022 19.000 0.047 0.000 0.881 289 A HN 0.327 nan 8.150 nan 0.000 0.494 290 K N -1.656 118.746 120.400 0.004 0.000 3.230 290 K HA -0.179 4.142 4.320 0.001 0.000 0.285 290 K C 0.280 176.882 176.600 0.003 0.000 1.196 290 K CA 0.276 56.563 56.287 0.001 0.000 0.838 290 K CB -2.330 30.175 32.500 0.009 0.000 1.262 290 K HN 0.738 nan 8.250 nan 0.000 0.492 291 A N 1.288 124.107 122.820 -0.002 0.000 2.407 291 A HA 0.311 4.632 4.320 0.001 0.000 0.248 291 A C 0.227 177.786 177.584 -0.040 0.000 1.082 291 A CA -0.167 51.868 52.037 -0.003 0.000 0.785 291 A CB 0.578 19.569 19.000 -0.013 0.000 1.020 291 A HN 0.260 nan 8.150 nan 0.000 0.489 292 E N 0.386 120.555 120.200 -0.051 0.000 2.313 292 E HA 0.543 4.893 4.350 0.001 0.000 0.276 292 E C -0.322 176.109 176.600 -0.281 0.000 1.031 292 E CA 0.438 56.731 56.400 -0.178 0.000 0.857 292 E CB 1.028 30.644 29.700 -0.141 0.000 1.040 292 E HN 0.801 nan 8.360 nan 0.000 0.408 293 A N 4.632 127.222 122.820 -0.383 0.000 2.343 293 A HA 0.574 4.894 4.320 0.001 0.000 0.308 293 A C -1.667 175.694 177.584 -0.371 0.000 1.092 293 A CA -0.634 51.269 52.037 -0.225 0.000 0.751 293 A CB 0.492 19.511 19.000 0.032 0.000 1.203 293 A HN 0.603 nan 8.150 nan 0.000 0.452 294 Y N 1.290 121.618 120.300 0.048 0.000 2.328 294 Y HA 0.686 5.237 4.550 0.001 0.000 0.336 294 Y C 0.853 176.606 175.900 -0.246 0.000 0.960 294 Y CA 0.191 58.273 58.100 -0.030 0.000 1.134 294 Y CB 2.246 40.702 38.460 -0.007 0.000 1.166 294 Y HN 1.254 nan 8.280 nan 0.000 0.464 295 G N 2.971 111.591 108.800 -0.300 0.000 2.353 295 G HA2 0.256 4.217 3.960 0.001 0.000 0.308 295 G HA3 0.256 4.217 3.960 0.001 0.000 0.308 295 G C -3.433 171.056 174.900 -0.684 0.000 1.418 295 G CA -1.342 43.170 45.100 -0.981 0.000 0.966 295 G HN 0.328 nan 8.290 nan 0.000 0.638 296 P HA 0.603 nan 4.420 nan 0.000 0.286 296 P C -0.530 176.374 177.300 -0.659 0.000 1.269 296 P CA -0.287 62.236 63.100 -0.962 0.000 0.787 296 P CB 1.170 32.566 31.700 -0.507 0.000 0.920 297 I N 2.360 122.399 120.570 -0.884 0.000 2.377 297 I HA 0.265 4.436 4.170 0.001 0.000 0.293 297 I C 1.149 176.893 176.117 -0.622 0.000 0.987 297 I CA -0.507 60.352 61.300 -0.735 0.000 1.185 297 I CB 1.691 39.109 38.000 -0.971 0.000 1.341 297 I HN 0.334 nan 8.210 nan 0.000 0.455 298 T N 3.336 117.755 114.554 -0.225 0.000 2.909 298 T HA 0.554 4.905 4.350 0.001 0.000 0.289 298 T C -0.440 174.368 174.700 0.181 0.000 1.005 298 T CA -0.673 61.409 62.100 -0.029 0.000 1.084 298 T CB 1.459 70.316 68.868 -0.017 0.000 0.975 298 T HN 0.723 nan 8.240 nan 0.000 0.509 299 Q N 1.012 120.977 119.800 0.274 0.000 2.552 299 Q HA 0.630 4.971 4.340 0.001 0.000 0.289 299 Q C 0.547 176.626 176.000 0.130 0.000 1.097 299 Q CA -1.009 54.940 55.803 0.244 0.000 0.812 299 Q CB 1.203 30.091 28.738 0.249 0.000 1.460 299 Q HN 1.329 nan 8.270 nan 0.000 0.452 300 G N -0.038 108.812 108.800 0.084 0.000 2.141 300 G HA2 -0.207 3.754 3.960 0.001 0.000 0.242 300 G HA3 -0.207 3.754 3.960 0.001 0.000 0.242 300 G C -0.339 174.584 174.900 0.039 0.000 0.982 300 G CA 0.334 45.467 45.100 0.055 0.000 0.662 300 G HN 0.395 nan 8.290 nan 0.000 0.527 301 L N -0.604 120.641 121.223 0.036 0.000 2.358 301 L HA 0.740 5.081 4.340 0.001 0.000 0.268 301 L C 1.844 178.720 176.870 0.011 0.000 1.032 301 L CA -0.474 54.377 54.840 0.018 0.000 0.805 301 L CB 1.425 43.491 42.059 0.012 0.000 1.253 301 L HN 0.097 nan 8.230 nan 0.000 0.452 302 A N 0.565 123.385 122.820 -0.000 0.000 2.119 302 A HA 0.073 4.394 4.320 0.001 0.000 0.217 302 A C 0.551 178.131 177.584 -0.007 0.000 1.153 302 A CA 1.172 53.206 52.037 -0.005 0.000 0.692 302 A CB -0.123 18.870 19.000 -0.011 0.000 0.799 302 A HN 0.539 nan 8.150 nan 0.000 0.458 303 K N -0.992 119.403 120.400 -0.008 0.000 2.546 303 K HA 0.394 4.715 4.320 0.001 0.000 0.264 303 K C -3.399 173.197 176.600 -0.005 0.000 0.937 303 K CA -2.131 54.150 56.287 -0.010 0.000 0.833 303 K CB 1.493 33.979 32.500 -0.023 0.000 1.378 303 K HN -0.236 nan 8.250 nan 0.000 0.432 304 P HA 0.213 nan 4.420 nan 0.000 0.269 304 P C -0.537 176.757 177.300 -0.009 0.000 1.252 304 P CA -0.114 62.990 63.100 0.007 0.000 0.780 304 P CB 0.236 31.944 31.700 0.013 0.000 0.829 305 I N 3.583 124.144 120.570 -0.015 0.000 2.418 305 I HA 0.322 4.493 4.170 0.001 0.000 0.287 305 I C 0.190 176.287 176.117 -0.034 0.000 1.008 305 I CA -0.495 60.786 61.300 -0.031 0.000 1.104 305 I CB 1.425 39.398 38.000 -0.044 0.000 1.264 305 I HN 0.233 nan 8.210 nan 0.000 0.438 306 N N 3.580 122.257 118.700 -0.038 0.000 2.314 306 N HA 0.350 5.091 4.740 0.001 0.000 0.304 306 N C -1.028 174.452 175.510 -0.051 0.000 1.073 306 N CA -0.658 52.361 53.050 -0.052 0.000 0.822 306 N CB 2.130 40.585 38.487 -0.053 0.000 1.280 306 N HN 0.502 nan 8.380 nan 0.000 0.489 307 D N 1.272 121.634 120.400 -0.063 0.000 2.193 307 D HA 0.463 5.104 4.640 0.001 0.000 0.249 307 D C -1.048 175.227 176.300 -0.043 0.000 1.034 307 D CA -0.238 53.735 54.000 -0.045 0.000 0.902 307 D CB 0.877 41.649 40.800 -0.046 0.000 1.182 307 D HN 0.249 nan 8.370 nan 0.000 0.436 308 L N 1.193 122.409 121.223 -0.012 0.000 2.319 308 L HA 0.402 4.743 4.340 0.001 0.000 0.267 308 L C 0.242 177.119 176.870 0.012 0.000 1.011 308 L CA -1.195 53.644 54.840 -0.003 0.000 0.818 308 L CB 1.853 43.921 42.059 0.016 0.000 1.316 308 L HN 0.366 nan 8.230 nan 0.000 0.432 309 S N 0.451 116.160 115.700 0.015 0.000 2.549 309 S HA 0.109 4.580 4.470 0.001 0.000 0.283 309 S C 1.149 175.768 174.600 0.031 0.000 1.320 309 S CA -0.207 58.010 58.200 0.028 0.000 1.058 309 S CB 0.550 63.770 63.200 0.033 0.000 0.882 309 S HN 0.613 nan 8.310 nan 0.000 0.498 310 R N 3.248 123.768 120.500 0.033 0.000 2.237 310 R HA -0.020 4.321 4.340 0.001 0.000 0.219 310 R C 1.773 178.087 176.300 0.024 0.000 1.080 310 R CA 1.031 57.149 56.100 0.031 0.000 0.995 310 R CB -0.397 29.919 30.300 0.027 0.000 0.875 310 R HN 0.736 nan 8.270 nan 0.000 0.462 311 G N 1.214 110.029 108.800 0.024 0.000 3.371 311 G HA2 0.013 3.974 3.960 0.001 0.000 0.248 311 G HA3 0.013 3.974 3.960 0.001 0.000 0.248 311 G C 0.636 175.549 174.900 0.022 0.000 1.161 311 G CA -0.408 44.704 45.100 0.021 0.000 0.796 311 G HN 0.384 nan 8.290 nan 0.000 0.539 312 C N 1.262 120.576 119.300 0.025 0.000 2.703 312 C HA 0.653 5.114 4.460 0.001 0.000 0.411 312 C C 1.187 176.191 174.990 0.023 0.000 1.290 312 C CA -0.610 58.423 59.018 0.025 0.000 2.054 312 C CB 0.436 28.192 27.740 0.027 0.000 2.732 312 C HN 0.441 nan 8.230 nan 0.000 0.650 313 S N 1.543 117.258 115.700 0.024 0.000 2.693 313 S HA 0.335 4.806 4.470 0.001 0.000 0.276 313 S C 0.955 175.569 174.600 0.022 0.000 1.192 313 S CA 0.318 58.531 58.200 0.022 0.000 0.994 313 S CB 1.147 64.361 63.200 0.022 0.000 1.012 313 S HN 0.926 nan 8.310 nan 0.000 0.550 314 D N 0.162 120.574 120.400 0.019 0.000 2.218 314 D HA -0.167 4.474 4.640 0.001 0.000 0.204 314 D C 1.217 177.529 176.300 0.019 0.000 0.976 314 D CA 1.030 55.041 54.000 0.018 0.000 0.853 314 D CB -0.289 40.520 40.800 0.015 0.000 0.939 314 D HN 0.557 nan 8.370 nan 0.000 0.481 315 E N 0.574 120.787 120.200 0.021 0.000 2.158 315 E HA -0.093 4.258 4.350 0.001 0.000 0.191 315 E C 1.573 178.192 176.600 0.031 0.000 0.982 315 E CA 0.628 57.043 56.400 0.024 0.000 0.823 315 E CB -0.210 29.506 29.700 0.027 0.000 0.766 315 E HN 0.384 nan 8.360 nan 0.000 0.468 316 D N 0.805 121.226 120.400 0.035 0.000 2.123 316 D HA -0.139 4.501 4.640 0.001 0.000 0.196 316 D C 2.077 178.396 176.300 0.032 0.000 0.992 316 D CA 0.778 54.803 54.000 0.041 0.000 0.833 316 D CB -0.230 40.592 40.800 0.037 0.000 0.954 316 D HN 0.231 nan 8.370 nan 0.000 0.455 317 I N 0.286 120.871 120.570 0.024 0.000 2.252 317 I HA -0.214 3.956 4.170 0.001 0.000 0.245 317 I C 2.407 178.532 176.117 0.013 0.000 1.102 317 I CA 0.474 61.785 61.300 0.018 0.000 1.385 317 I CB -0.203 37.809 38.000 0.019 0.000 1.064 317 I HN -0.105 nan 8.210 nan 0.000 0.414 318 V N 1.283 121.204 119.914 0.012 0.000 2.255 318 V HA -0.269 3.852 4.120 0.001 0.000 0.247 318 V C 2.664 178.758 176.094 -0.000 0.000 1.051 318 V CA 2.366 64.669 62.300 0.004 0.000 1.018 318 V CB -1.580 30.246 31.823 0.004 0.000 0.641 318 V HN 0.578 nan 8.190 nan 0.000 0.445 319 G N -0.380 108.426 108.800 0.011 0.000 2.491 319 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 319 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 319 G C 1.799 176.700 174.900 0.002 0.000 1.180 319 G CA 1.391 46.497 45.100 0.010 0.000 0.774 319 G HN 0.655 nan 8.290 nan 0.000 0.562 320 A N -0.060 122.768 122.820 0.013 0.000 1.917 320 A HA -0.019 4.302 4.320 0.001 0.000 0.219 320 A C 2.641 180.220 177.584 -0.008 0.000 1.182 320 A CA 2.157 54.196 52.037 0.003 0.000 0.633 320 A CB -0.758 18.242 19.000 0.000 0.000 0.819 320 A HN 0.334 nan 8.150 nan 0.000 0.448 321 V N -0.255 119.654 119.914 -0.008 0.000 2.343 321 V HA -0.268 3.852 4.120 0.001 0.000 0.247 321 V C 3.058 179.138 176.094 -0.022 0.000 1.051 321 V CA 1.998 64.290 62.300 -0.013 0.000 1.036 321 V CB -1.327 30.490 31.823 -0.010 0.000 0.654 321 V HN 0.654 nan 8.190 nan 0.000 0.451 322 A N 0.071 122.872 122.820 -0.032 0.000 1.865 322 A HA -0.221 4.100 4.320 0.001 0.000 0.217 322 A C 2.186 179.735 177.584 -0.058 0.000 1.191 322 A CA 2.211 54.215 52.037 -0.054 0.000 0.623 322 A CB -0.626 18.327 19.000 -0.079 0.000 0.826 322 A HN 0.496 nan 8.150 nan 0.000 0.444 323 I N -0.320 120.221 120.570 -0.048 0.000 2.163 323 I HA -0.265 3.906 4.170 0.001 0.000 0.243 323 I C 2.631 178.749 176.117 0.002 0.000 1.085 323 I CA 1.851 63.138 61.300 -0.022 0.000 1.347 323 I CB -0.714 37.298 38.000 0.020 0.000 1.044 323 I HN 0.300 nan 8.210 nan 0.000 0.408 324 T N 0.047 114.600 114.554 -0.002 0.000 2.684 324 T HA -0.224 4.127 4.350 0.001 0.000 0.267 324 T C 2.032 176.730 174.700 -0.003 0.000 1.036 324 T CA 1.683 63.784 62.100 0.002 0.000 1.148 324 T CB -0.602 68.263 68.868 -0.006 0.000 0.863 324 T HN 0.424 nan 8.240 nan 0.000 0.436 325 C N 1.061 120.352 119.300 -0.016 0.000 2.413 325 C HA -0.032 4.429 4.460 0.001 0.000 0.276 325 C C 2.896 177.873 174.990 -0.022 0.000 1.248 325 C CA 0.257 59.263 59.018 -0.020 0.000 1.742 325 C CB -1.246 26.477 27.740 -0.029 0.000 2.017 325 C HN 0.381 nan 8.230 nan 0.000 0.481 326 V N 0.241 120.138 119.914 -0.029 0.000 2.453 326 V HA -0.216 3.905 4.120 0.001 0.000 0.247 326 V C 2.412 178.500 176.094 -0.010 0.000 1.048 326 V CA 1.700 63.981 62.300 -0.032 0.000 1.049 326 V CB -0.789 31.000 31.823 -0.057 0.000 0.672 326 V HN 0.611 nan 8.190 nan 0.000 0.457 327 Q N 0.081 119.888 119.800 0.012 0.000 2.170 327 Q HA -0.128 4.213 4.340 0.001 0.000 0.203 327 Q C 2.355 178.362 176.000 0.012 0.000 0.976 327 Q CA 1.571 57.390 55.803 0.027 0.000 0.858 327 Q CB -0.368 28.405 28.738 0.059 0.000 0.907 327 Q HN 0.672 nan 8.270 nan 0.000 0.433 328 A N 0.928 123.750 122.820 0.003 0.000 2.067 328 A HA -0.038 4.283 4.320 0.001 0.000 0.219 328 A C 2.245 179.825 177.584 -0.006 0.000 1.158 328 A CA 1.236 53.272 52.037 -0.002 0.000 0.661 328 A CB -0.513 18.484 19.000 -0.005 0.000 0.801 328 A HN 0.384 nan 8.150 nan 0.000 0.452 329 A N 0.125 122.939 122.820 -0.010 0.000 1.902 329 A HA 0.137 4.458 4.320 0.001 0.000 0.217 329 A C 2.483 180.061 177.584 -0.010 0.000 1.181 329 A CA 2.033 54.062 52.037 -0.013 0.000 0.623 329 A CB -0.966 18.022 19.000 -0.021 0.000 0.818 329 A HN 0.963 nan 8.150 nan 0.000 0.443 330 A N -0.984 121.831 122.820 -0.008 0.000 1.845 330 A HA -0.151 4.170 4.320 0.001 0.000 0.215 330 A C 1.772 179.353 177.584 -0.004 0.000 1.195 330 A CA 1.464 53.498 52.037 -0.006 0.000 0.616 330 A CB -0.483 18.515 19.000 -0.004 0.000 0.832 330 A HN 0.462 nan 8.150 nan 0.000 0.443 331 Q N 1.852 121.651 119.800 -0.001 0.000 2.962 331 Q HA 0.019 4.359 4.340 0.001 0.000 0.251 331 Q C -1.368 174.630 176.000 -0.003 0.000 1.380 331 Q CA 0.137 55.939 55.803 -0.001 0.000 0.926 331 Q CB -0.739 27.999 28.738 0.001 0.000 1.704 331 Q HN 0.389 nan 8.270 nan 0.000 0.563 332 D N 3.818 124.216 120.400 -0.004 0.000 2.232 332 D HA 0.263 4.904 4.640 0.001 0.000 0.242 332 D C -0.116 176.182 176.300 -0.003 0.000 1.093 332 D CA 0.118 54.116 54.000 -0.004 0.000 0.845 332 D CB 0.756 41.553 40.800 -0.005 0.000 1.124 332 D HN 0.248 nan 8.370 nan 0.000 0.467 333 K N 0.000 120.398 120.400 -0.003 0.000 2.780 333 K HA 0.000 4.321 4.320 0.001 0.000 0.191 333 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 333 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 333 K HN 0.000 nan 8.250 nan 0.000 0.543