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 3h14_1_A DATA FIRST_RESID 3 DATA SEQUENCE LKNSSRSAVD PFIVXDVXEA ARRAEEAGRR IIHXEVGQPG TGAPRGAVEA DATA SEQUENCE LAKSLEXXXX XXXXXXGLPA LRQRIARLYG EWYGVDLDPG RVVITPGSSG DATA SEQUENCE GFLLAFTALF DSGDRVGIGA PGYPSYRQIL RALGLVPVDL PTAPENRLQP DATA SEQUENCE VPADFAGLDL AGLXVASPAN PTGTXLDHAA XGALIEAAQA QGASFISDEI DATA SEQUENCE YHGIEYEAKA VTALELTDEC YVINSFSKYF SXTGWRVGWX VVPEDQVRVV DATA SEQUENCE ERIAQNXFIC APHASQVAAL AALDCDAELQ ANLDVYKANR KLXLERLPKA DATA SEQUENCE GFTRIAPPDG AFYVYADVSD LTDDSRAFAA EILEKAGVAV TPGLDFDPER DATA SEQUENCE GAGTLRFSYA RATADIEEGL DRLEAFXQAR 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.866 176.870 -0.006 0.000 1.165 3 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 3 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 4 K N 1.616 122.012 120.400 -0.006 0.000 2.234 4 K HA 0.646 4.969 4.320 0.004 0.000 0.282 4 K C -0.505 176.090 176.600 -0.007 0.000 1.039 4 K CA -0.550 55.733 56.287 -0.007 0.000 0.928 4 K CB 0.649 33.146 32.500 -0.006 0.000 1.039 4 K HN 0.572 nan 8.250 nan 0.000 0.470 5 N N 0.676 119.371 118.700 -0.009 0.000 2.492 5 N HA 0.311 5.053 4.740 0.004 0.000 0.289 5 N C 0.070 175.574 175.510 -0.010 0.000 1.133 5 N CA -0.244 52.800 53.050 -0.011 0.000 0.961 5 N CB 1.718 40.196 38.487 -0.014 0.000 1.186 5 N HN 0.795 nan 8.380 nan 0.000 0.493 6 S N -0.286 115.408 115.700 -0.010 0.000 2.645 6 S HA 0.202 4.674 4.470 0.004 0.000 0.266 6 S C 1.206 175.798 174.600 -0.013 0.000 1.258 6 S CA -0.583 57.611 58.200 -0.010 0.000 0.990 6 S CB 1.052 64.248 63.200 -0.007 0.000 0.967 6 S HN 0.466 nan 8.310 nan 0.000 0.556 7 S N 1.416 117.108 115.700 -0.013 0.000 2.368 7 S HA -0.154 4.318 4.470 0.004 0.000 0.225 7 S C 2.047 176.635 174.600 -0.019 0.000 1.030 7 S CA 1.459 59.649 58.200 -0.017 0.000 0.999 7 S CB -0.558 62.632 63.200 -0.016 0.000 0.844 7 S HN 0.867 nan 8.310 nan 0.000 0.459 8 R N 1.902 122.393 120.500 -0.015 0.000 2.241 8 R HA -0.006 4.336 4.340 0.004 0.000 0.224 8 R C 2.036 178.325 176.300 -0.018 0.000 1.101 8 R CA 1.477 57.569 56.100 -0.015 0.000 0.995 8 R CB -0.771 29.526 30.300 -0.005 0.000 0.870 8 R HN 0.470 nan 8.270 nan 0.000 0.463 9 S N 0.620 116.308 115.700 -0.020 0.000 2.522 9 S HA 0.135 4.607 4.470 0.004 0.000 0.227 9 S C 1.410 175.988 174.600 -0.038 0.000 0.986 9 S CA 0.151 58.335 58.200 -0.026 0.000 0.929 9 S CB 0.252 63.438 63.200 -0.022 0.000 0.769 9 S HN 0.420 nan 8.310 nan 0.000 0.529 10 A N 2.528 125.326 122.820 -0.036 0.000 3.135 10 A HA 0.564 4.886 4.320 0.004 0.000 0.253 10 A C 0.597 178.150 177.584 -0.052 0.000 1.638 10 A CA -0.476 51.536 52.037 -0.042 0.000 1.295 10 A CB -1.076 17.904 19.000 -0.033 0.000 1.106 10 A HN 0.705 nan 8.150 nan 0.000 0.648 11 V N -1.884 117.990 119.914 -0.068 0.000 3.003 11 V HA 0.316 4.438 4.120 0.004 0.000 0.305 11 V C -0.266 175.761 176.094 -0.111 0.000 1.078 11 V CA -1.091 61.155 62.300 -0.089 0.000 1.083 11 V CB 0.643 32.396 31.823 -0.116 0.000 1.039 11 V HN 0.427 nan 8.190 nan 0.000 0.481 12 D N 3.605 123.936 120.400 -0.114 0.000 2.304 12 D HA 0.400 5.043 4.640 0.004 0.000 0.250 12 D C -2.193 173.994 176.300 -0.189 0.000 1.107 12 D CA -0.911 53.028 54.000 -0.103 0.000 0.885 12 D CB 1.118 41.892 40.800 -0.043 0.000 1.192 12 D HN 0.654 nan 8.370 nan 0.000 0.436 13 P HA 0.169 nan 4.420 nan 0.000 0.275 13 P C -0.495 176.773 177.300 -0.053 0.000 1.227 13 P CA -0.398 62.594 63.100 -0.179 0.000 0.781 13 P CB 0.452 32.097 31.700 -0.093 0.000 0.906 14 F N 2.251 122.149 119.950 -0.086 0.000 2.472 14 F HA 0.049 4.578 4.527 0.004 0.000 0.364 14 F C 1.935 177.675 175.800 -0.100 0.000 1.090 14 F CA -0.813 57.117 58.000 -0.117 0.000 1.188 14 F CB -0.175 38.754 39.000 -0.119 0.000 1.105 14 F HN 0.168 nan 8.300 nan 0.000 0.536 15 I N 2.607 123.228 120.570 0.084 0.000 2.423 15 I HA -0.164 4.008 4.170 0.004 0.000 0.254 15 I C 1.471 177.588 176.117 0.000 0.000 1.151 15 I CA 0.810 62.116 61.300 0.009 0.000 1.421 15 I CB -0.924 37.054 38.000 -0.036 0.000 1.079 15 I HN 0.253 nan 8.210 nan 0.000 0.431 22 A N 1.397 124.224 122.820 0.011 0.000 1.940 22 A HA 0.309 4.631 4.320 0.004 0.000 0.219 22 A C 2.712 180.294 177.584 -0.003 0.000 1.176 22 A CA 3.268 55.304 52.037 -0.000 0.000 0.631 22 A CB -0.794 18.198 19.000 -0.013 0.000 0.814 22 A HN 1.469 nan 8.150 nan 0.000 0.446 23 A N -0.304 122.518 122.820 0.003 0.000 1.898 23 A HA -0.156 4.166 4.320 0.004 0.000 0.216 23 A C 2.264 179.878 177.584 0.050 0.000 1.181 23 A CA 1.649 53.687 52.037 0.001 0.000 0.620 23 A CB -0.520 18.486 19.000 0.011 0.000 0.819 23 A HN 0.563 nan 8.150 nan 0.000 0.442 24 R N -0.285 120.256 120.500 0.068 0.000 2.083 24 R HA -0.148 4.195 4.340 0.004 0.000 0.237 24 R C 2.343 178.664 176.300 0.036 0.000 1.137 24 R CA 1.692 57.828 56.100 0.059 0.000 0.951 24 R CB -0.295 30.033 30.300 0.048 0.000 0.851 24 R HN 0.528 nan 8.270 nan 0.000 0.434 25 R N -0.024 120.490 120.500 0.024 0.000 2.081 25 R HA -0.094 4.248 4.340 0.004 0.000 0.235 25 R C 2.403 178.711 176.300 0.012 0.000 1.131 25 R CA 1.425 57.534 56.100 0.015 0.000 0.960 25 R CB -0.394 29.912 30.300 0.010 0.000 0.856 25 R HN 0.294 nan 8.270 nan 0.000 0.436 26 A N 1.456 124.281 122.820 0.007 0.000 1.865 26 A HA -0.236 4.086 4.320 0.004 0.000 0.217 26 A C 1.947 179.538 177.584 0.011 0.000 1.191 26 A CA 1.646 53.684 52.037 0.001 0.000 0.623 26 A CB -0.446 18.544 19.000 -0.017 0.000 0.826 26 A HN 0.338 nan 8.150 nan 0.000 0.444 27 E N -0.834 119.382 120.200 0.025 0.000 2.077 27 E HA -0.127 4.225 4.350 0.004 0.000 0.193 27 E C 2.328 178.944 176.600 0.026 0.000 0.989 27 E CA 1.330 57.752 56.400 0.036 0.000 0.800 27 E CB -0.268 29.470 29.700 0.065 0.000 0.746 27 E HN 0.778 nan 8.360 nan 0.000 0.452 28 E N 0.878 121.092 120.200 0.023 0.000 2.160 28 E HA -0.090 4.263 4.350 0.004 0.000 0.195 28 E C 1.866 178.474 176.600 0.014 0.000 0.991 28 E CA 1.311 57.721 56.400 0.017 0.000 0.810 28 E CB -0.655 29.054 29.700 0.015 0.000 0.742 28 E HN 0.337 nan 8.360 nan 0.000 0.466 29 A N -1.307 121.521 122.820 0.013 0.000 2.208 29 A HA 0.482 4.804 4.320 0.004 0.000 0.209 29 A C 2.176 179.766 177.584 0.011 0.000 1.161 29 A CA 1.348 53.391 52.037 0.010 0.000 0.782 29 A CB -0.132 18.873 19.000 0.008 0.000 0.816 29 A HN 1.526 nan 8.150 nan 0.000 0.477 30 G N -3.447 105.361 108.800 0.013 0.000 2.192 30 G HA2 0.240 4.202 3.960 0.004 0.000 0.193 30 G HA3 0.240 4.202 3.960 0.004 0.000 0.193 30 G C 0.304 175.212 174.900 0.013 0.000 0.999 30 G CA 0.473 45.581 45.100 0.013 0.000 0.659 30 G HN 1.225 nan 8.290 nan 0.000 0.503 31 R N 0.358 120.865 120.500 0.012 0.000 2.407 31 R HA 0.877 5.219 4.340 0.004 0.000 0.303 31 R C 0.277 176.583 176.300 0.011 0.000 0.981 31 R CA 0.107 56.212 56.100 0.007 0.000 0.905 31 R CB 0.523 30.822 30.300 -0.002 0.000 1.099 31 R HN 0.734 nan 8.270 nan 0.000 0.459 32 R N 3.051 123.558 120.500 0.012 0.000 2.234 32 R HA 0.339 4.681 4.340 0.004 0.000 0.324 32 R C -0.733 175.564 176.300 -0.004 0.000 1.054 32 R CA -0.367 55.745 56.100 0.020 0.000 0.912 32 R CB 0.527 30.841 30.300 0.025 0.000 1.030 32 R HN 0.540 nan 8.270 nan 0.000 0.455 33 I N 5.788 126.348 120.570 -0.017 0.000 2.412 33 I HA 0.279 4.451 4.170 0.004 0.000 0.296 33 I C 0.225 176.266 176.117 -0.125 0.000 0.987 33 I CA -1.073 60.154 61.300 -0.123 0.000 1.180 33 I CB 1.644 39.495 38.000 -0.248 0.000 1.340 33 I HN 0.593 nan 8.210 nan 0.000 0.455 34 I N 5.655 126.149 120.570 -0.128 0.000 2.325 34 I HA 0.223 4.395 4.170 0.004 0.000 0.291 34 I C 0.727 176.765 176.117 -0.132 0.000 1.019 34 I CA -0.256 61.012 61.300 -0.054 0.000 1.302 34 I CB 0.178 38.170 38.000 -0.012 0.000 1.401 34 I HN 0.427 nan 8.210 nan 0.000 0.485 38 V N 1.287 121.300 119.914 0.166 0.000 2.539 38 V HA 0.733 4.855 4.120 0.004 0.000 0.292 38 V C 1.059 177.313 176.094 0.268 0.000 1.045 38 V CA -0.043 62.361 62.300 0.175 0.000 0.945 38 V CB 1.656 33.547 31.823 0.112 0.000 0.993 38 V HN 0.294 nan 8.190 nan 0.000 0.464 39 G N 3.460 112.467 108.800 0.345 0.000 4.178 39 G HA2 0.510 4.473 3.960 0.004 0.000 0.287 39 G HA3 0.510 4.473 3.960 0.004 0.000 0.287 39 G C -0.067 175.152 174.900 0.533 0.000 1.293 39 G CA -0.186 45.275 45.100 0.602 0.000 1.393 39 G HN 0.692 nan 8.290 nan 0.000 0.623 40 Q N -0.088 119.896 119.800 0.307 0.000 2.377 40 Q HA 0.317 4.659 4.340 0.004 0.000 0.279 40 Q C -2.901 173.092 176.000 -0.012 0.000 1.049 40 Q CA -2.061 53.883 55.803 0.234 0.000 0.825 40 Q CB 2.558 31.393 28.738 0.162 0.000 1.401 40 Q HN -0.011 nan 8.270 nan 0.000 0.404 41 P HA -0.035 nan 4.420 nan 0.000 0.268 41 P C 0.506 177.802 177.300 -0.006 0.000 1.208 41 P CA 0.231 63.333 63.100 0.003 0.000 0.777 41 P CB 0.498 32.322 31.700 0.206 0.000 0.875 42 G N 1.031 109.823 108.800 -0.012 0.000 2.534 42 G HA2 -0.056 3.906 3.960 0.004 0.000 0.217 42 G HA3 -0.056 3.906 3.960 0.004 0.000 0.217 42 G C 0.303 175.219 174.900 0.026 0.000 1.128 42 G CA 0.519 45.619 45.100 0.001 0.000 0.784 42 G HN 0.631 nan 8.290 nan 0.000 0.542 43 T N -1.805 112.777 114.554 0.047 0.000 2.934 43 T HA 0.637 4.990 4.350 0.004 0.000 0.283 43 T C 0.673 175.422 174.700 0.082 0.000 1.005 43 T CA -0.229 61.899 62.100 0.046 0.000 1.041 43 T CB 2.147 71.028 68.868 0.021 0.000 1.042 43 T HN 0.140 nan 8.240 nan 0.000 0.505 44 G N -0.159 108.694 108.800 0.087 0.000 2.525 44 G HA2 0.573 4.535 3.960 0.004 0.000 0.287 44 G HA3 0.573 4.535 3.960 0.004 0.000 0.287 44 G C 0.139 175.122 174.900 0.138 0.000 1.350 44 G CA -0.759 44.428 45.100 0.145 0.000 1.039 44 G HN 1.154 nan 8.290 nan 0.000 0.513 45 A N 0.719 123.654 122.820 0.192 0.000 2.531 45 A HA 0.458 4.780 4.320 0.004 0.000 0.236 45 A C -1.563 176.021 177.584 -0.001 0.000 1.062 45 A CA -0.513 51.548 52.037 0.041 0.000 0.760 45 A CB -0.384 18.537 19.000 -0.132 0.000 0.995 45 A HN 0.496 nan 8.150 nan 0.000 0.501 46 P HA 0.228 nan 4.420 nan 0.000 0.269 46 P C 1.156 178.430 177.300 -0.044 0.000 1.215 46 P CA 0.335 63.414 63.100 -0.034 0.000 0.780 46 P CB 0.384 32.064 31.700 -0.032 0.000 0.898 47 R N 2.706 123.190 120.500 -0.027 0.000 2.103 47 R HA -0.147 4.196 4.340 0.004 0.000 0.242 47 R C 2.491 178.767 176.300 -0.040 0.000 1.142 47 R CA 2.499 58.585 56.100 -0.023 0.000 0.960 47 R CB -2.312 27.980 30.300 -0.014 0.000 0.858 47 R HN 0.717 nan 8.270 nan 0.000 0.439 48 G N 0.001 108.773 108.800 -0.046 0.000 2.422 48 G HA2 0.012 3.974 3.960 0.004 0.000 0.218 48 G HA3 0.012 3.974 3.960 0.004 0.000 0.218 48 G C 2.006 176.849 174.900 -0.095 0.000 1.146 48 G CA 1.424 46.489 45.100 -0.058 0.000 0.769 48 G HN 0.869 nan 8.290 nan 0.000 0.547 49 A N 0.151 122.893 122.820 -0.130 0.000 1.902 49 A HA 0.056 4.378 4.320 0.004 0.000 0.217 49 A C 2.614 180.069 177.584 -0.214 0.000 1.181 49 A CA 1.915 53.820 52.037 -0.220 0.000 0.623 49 A CB -0.641 18.176 19.000 -0.306 0.000 0.818 49 A HN 0.263 nan 8.150 nan 0.000 0.443 50 V N 0.008 119.838 119.914 -0.141 0.000 2.307 50 V HA -0.263 3.859 4.120 0.004 0.000 0.245 50 V C 2.383 178.453 176.094 -0.041 0.000 1.045 50 V CA 2.232 64.492 62.300 -0.066 0.000 1.024 50 V CB -0.948 30.879 31.823 0.006 0.000 0.651 50 V HN 0.636 nan 8.190 nan 0.000 0.449 51 E N 0.478 120.652 120.200 -0.043 0.000 2.070 51 E HA -0.270 4.082 4.350 0.004 0.000 0.197 51 E C 2.340 178.913 176.600 -0.045 0.000 1.004 51 E CA 1.549 57.928 56.400 -0.034 0.000 0.805 51 E CB -0.405 29.275 29.700 -0.032 0.000 0.744 51 E HN 0.599 nan 8.360 nan 0.000 0.451 52 A N 1.095 123.871 122.820 -0.074 0.000 1.883 52 A HA -0.194 4.128 4.320 0.004 0.000 0.217 52 A C 2.180 179.719 177.584 -0.075 0.000 1.186 52 A CA 1.312 53.299 52.037 -0.083 0.000 0.624 52 A CB -0.597 18.329 19.000 -0.122 0.000 0.822 52 A HN 0.236 nan 8.150 nan 0.000 0.444 53 L N -0.251 120.920 121.223 -0.086 0.000 2.027 53 L HA -0.022 4.320 4.340 0.004 0.000 0.206 53 L C 2.691 179.562 176.870 0.001 0.000 1.074 53 L CA 2.224 57.036 54.840 -0.045 0.000 0.745 53 L CB -0.955 41.085 42.059 -0.031 0.000 0.898 53 L HN 0.348 nan 8.230 nan 0.000 0.433 54 A N -0.234 122.590 122.820 0.007 0.000 1.917 54 A HA -0.259 4.063 4.320 0.004 0.000 0.219 54 A C 2.564 180.154 177.584 0.009 0.000 1.182 54 A CA 2.928 54.976 52.037 0.019 0.000 0.633 54 A CB -1.073 17.938 19.000 0.017 0.000 0.819 54 A HN 0.488 nan 8.150 nan 0.000 0.448 55 K N 0.053 120.451 120.400 -0.003 0.000 2.026 55 K HA -0.135 4.187 4.320 0.004 0.000 0.208 55 K C 2.406 179.007 176.600 0.002 0.000 1.048 55 K CA 2.271 58.556 56.287 -0.004 0.000 0.929 55 K CB -1.543 30.949 32.500 -0.014 0.000 0.713 55 K HN 1.019 nan 8.250 nan 0.000 0.439 56 S N 0.999 116.700 115.700 0.001 0.000 2.382 56 S HA -0.114 4.358 4.470 0.004 0.000 0.228 56 S C 2.218 176.835 174.600 0.028 0.000 1.027 56 S CA 1.445 59.654 58.200 0.016 0.000 0.991 56 S CB -0.507 62.704 63.200 0.019 0.000 0.823 56 S HN 0.462 nan 8.310 nan 0.000 0.469 57 L N 1.529 122.769 121.223 0.029 0.000 2.083 57 L HA 0.032 4.374 4.340 0.004 0.000 0.209 57 L C 2.179 179.062 176.870 0.023 0.000 1.083 57 L CA 1.328 56.188 54.840 0.033 0.000 0.752 57 L CB -1.434 40.648 42.059 0.037 0.000 0.899 57 L HN 0.653 nan 8.230 nan 0.000 0.433 70 L N 1.887 123.120 121.223 0.017 0.000 2.628 70 L HA 0.259 4.602 4.340 0.004 0.000 0.274 70 L C -0.936 175.921 176.870 -0.022 0.000 1.209 70 L CA -1.030 53.815 54.840 0.009 0.000 0.930 70 L CB 0.861 42.907 42.059 -0.022 0.000 1.183 70 L HN 0.279 nan 8.230 nan 0.000 0.492 71 P HA -0.196 nan 4.420 nan 0.000 0.216 71 P C 1.280 178.550 177.300 -0.050 0.000 1.153 71 P CA 2.002 65.083 63.100 -0.032 0.000 0.858 71 P CB 0.146 31.832 31.700 -0.023 0.000 0.789 72 A N -0.946 121.843 122.820 -0.052 0.000 1.940 72 A HA -0.189 4.133 4.320 0.004 0.000 0.219 72 A C 2.137 179.660 177.584 -0.101 0.000 1.176 72 A CA 1.503 53.497 52.037 -0.070 0.000 0.631 72 A CB -1.595 17.365 19.000 -0.067 0.000 0.814 72 A HN 0.160 nan 8.150 nan 0.000 0.446 73 L N -0.214 120.943 121.223 -0.110 0.000 2.044 73 L HA -0.068 4.274 4.340 0.004 0.000 0.205 73 L C 2.436 179.217 176.870 -0.147 0.000 1.075 73 L CA 1.812 56.565 54.840 -0.144 0.000 0.747 73 L CB -0.648 41.322 42.059 -0.147 0.000 0.903 73 L HN 0.350 nan 8.230 nan 0.000 0.435 74 R N -0.758 119.676 120.500 -0.109 0.000 2.096 74 R HA -0.239 4.103 4.340 0.004 0.000 0.240 74 R C 2.273 178.497 176.300 -0.127 0.000 1.139 74 R CA 2.165 58.196 56.100 -0.114 0.000 0.952 74 R CB -0.549 29.708 30.300 -0.072 0.000 0.854 74 R HN 0.534 nan 8.270 nan 0.000 0.436 75 Q N -0.307 119.432 119.800 -0.103 0.000 2.084 75 Q HA -0.177 4.165 4.340 0.004 0.000 0.202 75 Q C 2.177 178.108 176.000 -0.115 0.000 0.978 75 Q CA 1.373 57.121 55.803 -0.092 0.000 0.844 75 Q CB -0.070 28.625 28.738 -0.072 0.000 0.898 75 Q HN 0.071 nan 8.270 nan 0.000 0.426 76 R N 0.869 121.282 120.500 -0.145 0.000 2.092 76 R HA -0.061 4.281 4.340 0.004 0.000 0.231 76 R C 1.770 177.921 176.300 -0.248 0.000 1.119 76 R CA 1.275 57.270 56.100 -0.175 0.000 0.970 76 R CB -0.384 29.805 30.300 -0.185 0.000 0.864 76 R HN 0.261 nan 8.270 nan 0.000 0.440 77 I N 0.250 120.627 120.570 -0.322 0.000 2.179 77 I HA -0.250 3.922 4.170 0.004 0.000 0.242 77 I C 2.305 178.307 176.117 -0.193 0.000 1.088 77 I CA 1.385 62.396 61.300 -0.483 0.000 1.357 77 I CB -0.480 37.059 38.000 -0.768 0.000 1.051 77 I HN 0.274 nan 8.210 nan 0.000 0.409 78 A N 0.809 123.570 122.820 -0.098 0.000 1.917 78 A HA -0.301 4.021 4.320 0.004 0.000 0.219 78 A C 2.432 180.040 177.584 0.040 0.000 1.182 78 A CA 2.194 54.242 52.037 0.017 0.000 0.633 78 A CB -0.774 18.202 19.000 -0.039 0.000 0.819 78 A HN 0.399 nan 8.150 nan 0.000 0.448 79 R N -0.458 120.014 120.500 -0.047 0.000 2.096 79 R HA -0.105 4.237 4.340 0.004 0.000 0.235 79 R C 2.151 178.398 176.300 -0.089 0.000 1.127 79 R CA 1.573 57.642 56.100 -0.052 0.000 0.968 79 R CB -0.464 29.789 30.300 -0.079 0.000 0.861 79 R HN 0.570 nan 8.270 nan 0.000 0.440 80 L N 0.016 121.109 121.223 -0.216 0.000 2.079 80 L HA -0.223 4.119 4.340 0.004 0.000 0.210 80 L C 1.645 178.351 176.870 -0.273 0.000 1.081 80 L CA 1.564 56.140 54.840 -0.440 0.000 0.752 80 L CB -0.301 41.320 42.059 -0.730 0.000 0.896 80 L HN 0.239 nan 8.230 nan 0.000 0.433 81 Y N 0.036 120.346 120.300 0.016 0.000 2.242 81 Y HA -0.096 4.456 4.550 0.004 0.000 0.291 81 Y C 2.507 178.556 175.900 0.248 0.000 1.137 81 Y CA 1.389 59.653 58.100 0.274 0.000 1.181 81 Y CB -0.866 37.706 38.460 0.187 0.000 0.989 81 Y HN 0.259 nan 8.280 nan 0.000 0.527 82 G N -0.309 108.631 108.800 0.232 0.000 2.414 82 G HA2 -0.201 3.761 3.960 0.004 0.000 0.215 82 G HA3 -0.201 3.761 3.960 0.004 0.000 0.215 82 G C 1.455 176.431 174.900 0.127 0.000 1.188 82 G CA 0.931 46.128 45.100 0.162 0.000 0.783 82 G HN 0.384 nan 8.290 nan 0.000 0.537 83 E N -0.719 119.525 120.200 0.074 0.000 2.106 83 E HA -0.097 4.255 4.350 0.004 0.000 0.192 83 E C 2.266 178.967 176.600 0.169 0.000 0.984 83 E CA 0.760 57.211 56.400 0.086 0.000 0.806 83 E CB -0.089 29.636 29.700 0.041 0.000 0.750 83 E HN 0.549 nan 8.360 nan 0.000 0.458 84 W N -0.701 120.458 121.300 -0.236 0.000 2.523 84 W HA 0.012 4.674 4.660 0.004 0.000 0.278 84 W C 1.067 177.209 176.519 -0.629 0.000 1.236 84 W CA 0.595 57.603 57.345 -0.562 0.000 1.306 84 W CB -0.177 28.719 29.460 -0.941 0.000 1.101 84 W HN 0.149 nan 8.180 nan 0.000 0.577 85 Y N -1.155 119.301 120.300 0.260 0.000 2.563 85 Y HA 0.409 4.961 4.550 0.004 0.000 0.250 85 Y C 1.868 177.864 175.900 0.160 0.000 1.126 85 Y CA -0.115 58.108 58.100 0.204 0.000 1.231 85 Y CB -0.016 38.607 38.460 0.272 0.000 1.288 85 Y HN -0.058 nan 8.280 nan 0.000 0.537 86 G N 1.307 110.259 108.800 0.252 0.000 2.249 86 G HA2 -0.263 3.699 3.960 0.004 0.000 0.273 86 G HA3 -0.263 3.699 3.960 0.004 0.000 0.273 86 G C -0.322 174.697 174.900 0.198 0.000 1.036 86 G CA 0.407 45.617 45.100 0.182 0.000 0.824 86 G HN 0.162 nan 8.290 nan 0.000 0.504 87 V N 0.908 120.983 119.914 0.269 0.000 2.394 87 V HA 0.333 4.455 4.120 0.004 0.000 0.282 87 V C 0.312 176.506 176.094 0.166 0.000 1.031 87 V CA -0.843 61.587 62.300 0.217 0.000 0.881 87 V CB 1.828 33.808 31.823 0.262 0.000 0.982 87 V HN 0.393 nan 8.190 nan 0.000 0.451 88 D N 4.867 125.325 120.400 0.098 0.000 2.339 88 D HA 0.285 4.927 4.640 0.004 0.000 0.241 88 D C -0.981 175.336 176.300 0.029 0.000 1.183 88 D CA -0.247 53.790 54.000 0.062 0.000 0.859 88 D CB 1.390 42.216 40.800 0.042 0.000 1.067 88 D HN 0.304 nan 8.370 nan 0.000 0.484 89 L N 4.201 125.434 121.223 0.018 0.000 2.362 89 L HA 0.317 4.659 4.340 0.004 0.000 0.275 89 L C -0.742 176.102 176.870 -0.043 0.000 0.998 89 L CA -0.756 54.059 54.840 -0.042 0.000 0.820 89 L CB 1.916 43.909 42.059 -0.110 0.000 1.270 89 L HN 0.183 nan 8.230 nan 0.000 0.415 90 D N 6.191 126.557 120.400 -0.055 0.000 2.383 90 D HA 0.231 4.873 4.640 0.004 0.000 0.252 90 D C -1.713 174.547 176.300 -0.066 0.000 1.166 90 D CA -1.581 52.389 54.000 -0.050 0.000 0.879 90 D CB 1.435 42.208 40.800 -0.046 0.000 1.164 90 D HN 0.388 nan 8.370 nan 0.000 0.462 91 P HA -0.047 nan 4.420 nan 0.000 0.222 91 P C 1.333 178.595 177.300 -0.064 0.000 1.147 91 P CA 0.778 63.837 63.100 -0.068 0.000 0.790 91 P CB 0.045 31.709 31.700 -0.060 0.000 0.780 92 G N 0.309 109.075 108.800 -0.056 0.000 2.470 92 G HA2 -0.232 3.731 3.960 0.004 0.000 0.220 92 G HA3 -0.232 3.731 3.960 0.004 0.000 0.220 92 G C 1.684 176.546 174.900 -0.063 0.000 1.121 92 G CA 0.232 45.301 45.100 -0.051 0.000 0.766 92 G HN 0.287 nan 8.290 nan 0.000 0.553 93 R N -0.709 119.743 120.500 -0.079 0.000 2.297 93 R HA 0.174 4.516 4.340 0.004 0.000 0.197 93 R C -0.013 176.226 176.300 -0.103 0.000 0.943 93 R CA -0.231 55.808 56.100 -0.101 0.000 1.038 93 R CB 0.452 30.681 30.300 -0.118 0.000 0.957 93 R HN 0.197 nan 8.270 nan 0.000 0.484 94 V N 2.005 121.870 119.914 -0.082 0.000 2.432 94 V HA 0.142 4.265 4.120 0.004 0.000 0.271 94 V C 0.012 176.096 176.094 -0.017 0.000 1.046 94 V CA -0.351 61.922 62.300 -0.045 0.000 0.945 94 V CB 1.597 33.365 31.823 -0.091 0.000 0.992 94 V HN -0.147 nan 8.190 nan 0.000 0.471 95 V N 6.368 126.294 119.914 0.021 0.000 2.384 95 V HA 0.422 4.544 4.120 0.004 0.000 0.287 95 V C 0.023 176.173 176.094 0.093 0.000 1.020 95 V CA -0.666 61.647 62.300 0.021 0.000 0.850 95 V CB 1.670 33.477 31.823 -0.026 0.000 0.987 95 V HN 0.568 nan 8.190 nan 0.000 0.436 96 I N 5.012 125.633 120.570 0.085 0.000 2.441 96 I HA 0.384 4.556 4.170 0.004 0.000 0.287 96 I C 0.758 176.933 176.117 0.097 0.000 1.049 96 I CA 0.403 61.782 61.300 0.131 0.000 1.381 96 I CB 1.143 39.198 38.000 0.092 0.000 1.409 96 I HN 0.815 nan 8.210 nan 0.000 0.523 97 T N 4.061 118.684 114.554 0.114 0.000 2.930 97 T HA 0.535 4.887 4.350 0.004 0.000 0.290 97 T C -2.447 172.299 174.700 0.077 0.000 1.052 97 T CA -1.957 60.177 62.100 0.058 0.000 1.017 97 T CB 2.107 70.972 68.868 -0.005 0.000 1.137 97 T HN 0.369 nan 8.240 nan 0.000 0.511 98 P HA 0.322 nan 4.420 nan 0.000 0.271 98 P C 0.787 178.132 177.300 0.075 0.000 1.535 98 P CA 0.635 63.779 63.100 0.073 0.000 0.820 98 P CB -0.824 30.912 31.700 0.060 0.000 1.606 99 G N 0.413 109.251 108.800 0.064 0.000 2.409 99 G HA2 -0.155 3.807 3.960 0.004 0.000 0.421 99 G HA3 -0.155 3.807 3.960 0.004 0.000 0.421 99 G C 0.886 175.734 174.900 -0.087 0.000 1.259 99 G CA 0.024 45.145 45.100 0.034 0.000 1.011 99 G HN 0.106 nan 8.290 nan 0.000 0.497 100 S N -0.855 114.769 115.700 -0.126 0.000 2.368 100 S HA -0.022 4.450 4.470 0.004 0.000 0.224 100 S C 2.379 176.821 174.600 -0.264 0.000 1.029 100 S CA 2.293 60.297 58.200 -0.327 0.000 0.988 100 S CB -0.425 62.651 63.200 -0.206 0.000 0.838 100 S HN 1.219 nan 8.310 nan 0.000 0.462 101 S N 1.845 117.582 115.700 0.062 0.000 2.382 101 S HA 0.054 4.526 4.470 0.004 0.000 0.228 101 S C 2.119 176.766 174.600 0.079 0.000 1.027 101 S CA 1.097 59.422 58.200 0.208 0.000 0.991 101 S CB -1.086 62.242 63.200 0.213 0.000 0.823 101 S HN 0.766 nan 8.310 nan 0.000 0.469 102 G N 1.118 109.920 108.800 0.004 0.000 2.422 102 G HA2 -0.051 3.911 3.960 0.004 0.000 0.218 102 G HA3 -0.051 3.911 3.960 0.004 0.000 0.218 102 G C 1.418 176.266 174.900 -0.087 0.000 1.146 102 G CA 0.922 46.013 45.100 -0.016 0.000 0.769 102 G HN 0.556 nan 8.290 nan 0.000 0.547 103 G N 0.474 109.147 108.800 -0.211 0.000 2.404 103 G HA2 -0.096 3.866 3.960 0.004 0.000 0.215 103 G HA3 -0.096 3.866 3.960 0.004 0.000 0.215 103 G C 1.572 176.271 174.900 -0.336 0.000 1.174 103 G CA 0.774 45.690 45.100 -0.306 0.000 0.780 103 G HN 0.295 nan 8.290 nan 0.000 0.537 104 F N 0.461 120.262 119.950 -0.248 0.000 2.134 104 F HA 0.007 4.536 4.527 0.003 0.000 0.299 104 F C 2.439 177.842 175.800 -0.663 0.000 1.097 104 F CA 0.680 58.312 58.000 -0.613 0.000 1.264 104 F CB -1.053 37.671 39.000 -0.461 0.000 1.001 104 F HN 0.117 nan 8.300 nan 0.000 0.479 105 L N -0.066 121.111 121.223 -0.076 0.000 2.042 105 L HA -0.191 4.152 4.340 0.004 0.000 0.210 105 L C 2.017 178.898 176.870 0.017 0.000 1.076 105 L CA 1.781 56.633 54.840 0.019 0.000 0.749 105 L CB -0.806 41.291 42.059 0.063 0.000 0.893 105 L HN 0.137 nan 8.230 nan 0.000 0.432 106 L N -1.226 119.986 121.223 -0.017 0.000 2.095 106 L HA -0.052 4.290 4.340 0.004 0.000 0.204 106 L C 2.654 179.565 176.870 0.068 0.000 1.080 106 L CA 0.897 55.754 54.840 0.029 0.000 0.759 106 L CB -0.864 41.204 42.059 0.015 0.000 0.914 106 L HN 0.336 nan 8.230 nan 0.000 0.439 107 A N 0.411 123.252 122.820 0.035 0.000 1.865 107 A HA -0.230 4.092 4.320 0.004 0.000 0.217 107 A C 2.006 179.585 177.584 -0.009 0.000 1.191 107 A CA 1.718 53.788 52.037 0.055 0.000 0.623 107 A CB -0.801 18.223 19.000 0.039 0.000 0.826 107 A HN 0.302 nan 8.150 nan 0.000 0.444 108 F N 0.736 120.709 119.950 0.038 0.000 2.234 108 F HA -0.068 4.461 4.527 0.004 0.000 0.299 108 F C 2.721 178.514 175.800 -0.012 0.000 1.087 108 F CA 1.283 59.331 58.000 0.081 0.000 1.340 108 F CB -1.613 37.535 39.000 0.247 0.000 1.031 108 F HN 0.152 nan 8.300 nan 0.000 0.500 109 T N 0.047 114.710 114.554 0.182 0.000 2.777 109 T HA -0.101 4.251 4.350 0.004 0.000 0.266 109 T C 2.330 177.037 174.700 0.012 0.000 1.040 109 T CA 1.316 63.476 62.100 0.100 0.000 1.141 109 T CB -0.565 68.356 68.868 0.089 0.000 0.868 109 T HN 0.249 nan 8.240 nan 0.000 0.444 110 A N 0.790 123.595 122.820 -0.026 0.000 1.969 110 A HA 0.101 4.423 4.320 0.004 0.000 0.218 110 A C 2.127 179.586 177.584 -0.208 0.000 1.169 110 A CA 1.134 53.136 52.037 -0.059 0.000 0.635 110 A CB -0.503 18.529 19.000 0.053 0.000 0.810 110 A HN 0.493 nan 8.150 nan 0.000 0.445 111 L N -2.538 118.410 121.223 -0.458 0.000 2.609 111 L HA 0.313 4.655 4.340 0.004 0.000 0.230 111 L C -0.549 175.880 176.870 -0.736 0.000 1.087 111 L CA -0.145 54.207 54.840 -0.813 0.000 0.874 111 L CB 0.338 41.546 42.059 -1.418 0.000 1.114 111 L HN 0.255 nan 8.230 nan 0.000 0.488 112 F N -1.318 118.622 119.950 -0.017 0.000 2.599 112 F HA 0.496 5.025 4.527 0.003 0.000 0.311 112 F C -0.294 175.495 175.800 -0.018 0.000 1.076 112 F CA -1.498 56.480 58.000 -0.036 0.000 0.937 112 F CB 1.203 40.155 39.000 -0.079 0.000 1.282 112 F HN -0.270 nan 8.300 nan 0.000 0.460 113 D N -0.165 120.347 120.400 0.187 0.000 2.374 113 D HA 0.313 4.955 4.640 0.004 0.000 0.239 113 D C -0.774 175.560 176.300 0.058 0.000 0.991 113 D CA -0.428 53.628 54.000 0.093 0.000 0.960 113 D CB 2.171 43.008 40.800 0.062 0.000 1.284 113 D HN 0.370 nan 8.370 nan 0.000 0.512 114 S N -0.298 115.423 115.700 0.035 0.000 2.702 114 S HA 0.278 4.750 4.470 0.004 0.000 0.314 114 S C 1.305 175.900 174.600 -0.008 0.000 1.244 114 S CA 0.894 59.100 58.200 0.010 0.000 1.058 114 S CB 0.245 63.450 63.200 0.010 0.000 0.783 114 S HN 0.761 nan 8.310 nan 0.000 0.503 115 G N 2.984 111.764 108.800 -0.033 0.000 2.176 115 G HA2 -0.214 3.748 3.960 0.004 0.000 0.253 115 G HA3 -0.214 3.748 3.960 0.004 0.000 0.253 115 G C -0.322 174.532 174.900 -0.076 0.000 0.979 115 G CA -0.065 45.005 45.100 -0.050 0.000 0.641 115 G HN 0.659 nan 8.290 nan 0.000 0.530 116 D N 0.692 121.040 120.400 -0.087 0.000 2.414 116 D HA 0.404 5.046 4.640 0.004 0.000 0.242 116 D C 1.016 177.160 176.300 -0.261 0.000 1.129 116 D CA 0.211 54.127 54.000 -0.141 0.000 0.885 116 D CB 0.470 41.204 40.800 -0.110 0.000 1.198 116 D HN 0.375 nan 8.370 nan 0.000 0.437 117 R N 0.935 121.282 120.500 -0.255 0.000 2.265 117 R HA 0.500 4.842 4.340 0.004 0.000 0.319 117 R C -0.842 175.214 176.300 -0.407 0.000 1.006 117 R CA -0.718 55.216 56.100 -0.277 0.000 0.880 117 R CB 1.286 31.486 30.300 -0.168 0.000 1.077 117 R HN 0.126 nan 8.270 nan 0.000 0.454 118 V N 2.236 121.872 119.914 -0.464 0.000 2.483 118 V HA 0.375 4.497 4.120 0.004 0.000 0.297 118 V C 0.462 176.341 176.094 -0.358 0.000 1.027 118 V CA -0.995 60.977 62.300 -0.547 0.000 0.855 118 V CB 1.863 33.192 31.823 -0.824 0.000 0.995 118 V HN 0.952 nan 8.190 nan 0.000 0.424 119 G N 5.489 114.106 108.800 -0.305 0.000 2.380 119 G HA2 0.635 4.597 3.960 0.004 0.000 0.262 119 G HA3 0.635 4.597 3.960 0.004 0.000 0.262 119 G C -0.450 174.320 174.900 -0.216 0.000 1.243 119 G CA -0.221 44.743 45.100 -0.227 0.000 0.865 119 G HN 0.904 nan 8.290 nan 0.000 0.513 120 I N 0.505 120.998 120.570 -0.129 0.000 2.569 120 I HA 0.661 4.833 4.170 0.004 0.000 0.290 120 I C 0.457 176.582 176.117 0.013 0.000 1.088 120 I CA -1.283 59.973 61.300 -0.074 0.000 1.047 120 I CB 2.065 40.044 38.000 -0.034 0.000 1.237 120 I HN 0.561 nan 8.210 nan 0.000 0.421 121 G N 3.839 112.669 108.800 0.049 0.000 2.491 121 G HA2 0.526 4.488 3.960 0.004 0.000 0.242 121 G HA3 0.526 4.488 3.960 0.004 0.000 0.242 121 G C -0.372 174.572 174.900 0.073 0.000 1.266 121 G CA -0.212 44.929 45.100 0.068 0.000 0.844 121 G HN 1.059 nan 8.290 nan 0.000 0.571 122 A N 4.365 127.219 122.820 0.057 0.000 2.319 122 A HA 0.782 5.104 4.320 0.004 0.000 0.310 122 A C -2.342 175.270 177.584 0.046 0.000 1.152 122 A CA -1.518 50.551 52.037 0.054 0.000 0.783 122 A CB 1.887 20.919 19.000 0.054 0.000 1.184 122 A HN 0.560 nan 8.150 nan 0.000 0.474 123 P HA 0.500 nan 4.420 nan 0.000 0.275 123 P C 0.238 177.511 177.300 -0.045 0.000 1.228 123 P CA 0.259 63.337 63.100 -0.036 0.000 0.786 123 P CB 1.794 33.315 31.700 -0.298 0.000 0.927 124 G N 0.959 109.775 108.800 0.027 0.000 2.606 124 G HA2 0.300 4.262 3.960 0.004 0.000 0.300 124 G HA3 0.300 4.262 3.960 0.004 0.000 0.300 124 G C -1.843 173.086 174.900 0.048 0.000 1.360 124 G CA -0.602 44.520 45.100 0.037 0.000 0.783 124 G HN 0.346 nan 8.290 nan 0.000 0.484 125 Y N 1.665 121.753 120.300 -0.354 0.000 2.721 125 Y HA 0.287 4.839 4.550 0.003 0.000 0.329 125 Y C -1.318 174.321 175.900 -0.435 0.000 1.211 125 Y CA -1.467 56.342 58.100 -0.485 0.000 1.512 125 Y CB 1.299 39.168 38.460 -0.985 0.000 1.249 125 Y HN 0.222 nan 8.280 nan 0.000 0.549 126 P HA -0.144 nan 4.420 nan 0.000 0.218 126 P C 1.363 178.372 177.300 -0.485 0.000 1.148 126 P CA 1.923 64.663 63.100 -0.600 0.000 0.822 126 P CB 0.341 31.443 31.700 -0.997 0.000 0.784 127 S N -2.093 113.085 115.700 -0.869 0.000 2.489 127 S HA -0.085 4.387 4.470 0.004 0.000 0.228 127 S C 1.421 175.906 174.600 -0.191 0.000 0.995 127 S CA 0.529 58.477 58.200 -0.420 0.000 0.934 127 S CB -0.859 62.053 63.200 -0.480 0.000 0.771 127 S HN 0.100 nan 8.310 nan 0.000 0.522 128 Y N 2.715 122.857 120.300 -0.264 0.000 2.070 128 Y HA -0.212 4.340 4.550 0.004 0.000 0.280 128 Y C 2.529 178.365 175.900 -0.107 0.000 1.148 128 Y CA 1.305 59.315 58.100 -0.150 0.000 1.125 128 Y CB -1.062 37.334 38.460 -0.108 0.000 0.975 128 Y HN 0.358 nan 8.280 nan 0.000 0.492 129 R N -0.022 120.518 120.500 0.068 0.000 2.120 129 R HA -0.158 4.184 4.340 0.004 0.000 0.234 129 R C 1.695 177.987 176.300 -0.013 0.000 1.123 129 R CA 1.502 57.600 56.100 -0.004 0.000 0.975 129 R CB -0.549 29.742 30.300 -0.014 0.000 0.866 129 R HN 0.284 nan 8.270 nan 0.000 0.446 130 Q N 1.135 120.938 119.800 0.006 0.000 2.049 130 Q HA 0.017 4.359 4.340 0.004 0.000 0.198 130 Q C 2.348 178.362 176.000 0.023 0.000 0.971 130 Q CA 1.268 57.071 55.803 0.000 0.000 0.833 130 Q CB -0.197 28.539 28.738 -0.004 0.000 0.896 130 Q HN 0.451 nan 8.270 nan 0.000 0.434 131 I N 0.714 121.329 120.570 0.076 0.000 2.226 131 I HA -0.282 3.890 4.170 0.004 0.000 0.245 131 I C 2.314 178.519 176.117 0.147 0.000 1.100 131 I CA 0.880 62.275 61.300 0.158 0.000 1.374 131 I CB -0.328 37.840 38.000 0.280 0.000 1.057 131 I HN 0.106 nan 8.210 nan 0.000 0.413 132 L N 0.186 121.434 121.223 0.042 0.000 2.012 132 L HA -0.249 4.093 4.340 0.004 0.000 0.210 132 L C 2.805 179.624 176.870 -0.085 0.000 1.073 132 L CA 1.516 56.270 54.840 -0.144 0.000 0.748 132 L CB -0.574 41.290 42.059 -0.325 0.000 0.891 132 L HN 0.198 nan 8.230 nan 0.000 0.431 133 R N 0.017 120.482 120.500 -0.058 0.000 2.081 133 R HA -0.160 4.182 4.340 0.004 0.000 0.235 133 R C 2.311 178.600 176.300 -0.018 0.000 1.131 133 R CA 1.328 57.400 56.100 -0.047 0.000 0.960 133 R CB -0.259 30.015 30.300 -0.043 0.000 0.856 133 R HN 0.360 nan 8.270 nan 0.000 0.436 134 A N 0.669 123.491 122.820 0.003 0.000 2.024 134 A HA -0.107 4.215 4.320 0.004 0.000 0.220 134 A C 1.888 179.494 177.584 0.036 0.000 1.164 134 A CA 1.081 53.129 52.037 0.018 0.000 0.643 134 A CB -0.276 18.742 19.000 0.032 0.000 0.806 134 A HN 0.348 nan 8.150 nan 0.000 0.451 135 L N -1.345 119.909 121.223 0.052 0.000 2.611 135 L HA 0.234 4.577 4.340 0.004 0.000 0.229 135 L C 1.505 178.396 176.870 0.035 0.000 1.137 135 L CA 0.413 55.294 54.840 0.068 0.000 0.901 135 L CB -0.109 42.029 42.059 0.132 0.000 1.098 135 L HN 0.553 nan 8.230 nan 0.000 0.456 136 G N 0.622 109.425 108.800 0.005 0.000 2.147 136 G HA2 -0.260 3.702 3.960 0.004 0.000 0.244 136 G HA3 -0.260 3.702 3.960 0.004 0.000 0.244 136 G C 0.096 174.975 174.900 -0.035 0.000 1.005 136 G CA 0.147 45.240 45.100 -0.012 0.000 0.713 136 G HN 0.258 nan 8.290 nan 0.000 0.515 137 L N -1.070 120.113 121.223 -0.068 0.000 2.376 137 L HA 0.780 5.122 4.340 0.004 0.000 0.267 137 L C 0.472 177.248 176.870 -0.157 0.000 1.035 137 L CA -1.446 53.313 54.840 -0.134 0.000 0.800 137 L CB 1.758 43.685 42.059 -0.219 0.000 1.290 137 L HN -0.106 nan 8.230 nan 0.000 0.462 138 V N 1.696 121.487 119.914 -0.205 0.000 2.304 138 V HA 0.283 4.405 4.120 0.004 0.000 0.278 138 V C -2.249 173.716 176.094 -0.215 0.000 1.018 138 V CA -1.496 60.700 62.300 -0.172 0.000 0.814 138 V CB 1.067 32.807 31.823 -0.138 0.000 1.021 138 V HN 0.536 nan 8.190 nan 0.000 0.440 139 P HA 0.242 nan 4.420 nan 0.000 0.276 139 P C -0.695 176.525 177.300 -0.134 0.000 1.230 139 P CA -0.093 62.897 63.100 -0.185 0.000 0.776 139 P CB 1.703 33.321 31.700 -0.136 0.000 0.888 140 V N 3.820 123.653 119.914 -0.135 0.000 2.325 140 V HA 0.155 4.277 4.120 0.004 0.000 0.280 140 V C 0.141 176.200 176.094 -0.059 0.000 1.016 140 V CA -0.550 61.697 62.300 -0.088 0.000 0.818 140 V CB 0.958 32.727 31.823 -0.090 0.000 1.019 140 V HN 0.483 nan 8.190 nan 0.000 0.434 141 D N 4.675 125.056 120.400 -0.031 0.000 2.390 141 D HA 0.280 4.922 4.640 0.004 0.000 0.249 141 D C -0.196 176.112 176.300 0.014 0.000 1.144 141 D CA 0.275 54.273 54.000 -0.003 0.000 0.880 141 D CB 1.774 42.578 40.800 0.007 0.000 1.182 141 D HN 0.363 nan 8.370 nan 0.000 0.451 142 L N 4.878 126.119 121.223 0.031 0.000 2.283 142 L HA 0.289 4.631 4.340 0.004 0.000 0.281 142 L C -2.268 174.638 176.870 0.059 0.000 1.033 142 L CA -1.982 52.892 54.840 0.056 0.000 0.848 142 L CB 1.311 43.421 42.059 0.086 0.000 1.226 142 L HN -0.018 nan 8.230 nan 0.000 0.429 143 P HA 0.047 nan 4.420 nan 0.000 0.264 143 P C 0.042 177.379 177.300 0.061 0.000 1.229 143 P CA 0.001 63.134 63.100 0.056 0.000 0.780 143 P CB 0.475 32.204 31.700 0.049 0.000 0.808 144 T N 0.882 115.475 114.554 0.064 0.000 2.918 144 T HA 0.720 5.072 4.350 0.004 0.000 0.283 144 T C -0.008 174.731 174.700 0.064 0.000 1.001 144 T CA -0.879 61.260 62.100 0.065 0.000 1.041 144 T CB 1.285 70.191 68.868 0.064 0.000 1.028 144 T HN 0.289 nan 8.240 nan 0.000 0.511 145 A N 2.074 124.930 122.820 0.060 0.000 2.340 145 A HA 0.724 5.046 4.320 0.004 0.000 0.331 145 A C -1.865 175.755 177.584 0.061 0.000 1.140 145 A CA -2.233 49.838 52.037 0.057 0.000 0.801 145 A CB 0.974 20.001 19.000 0.045 0.000 1.234 145 A HN 0.607 nan 8.150 nan 0.000 0.469 146 P HA -0.209 nan 4.420 nan 0.000 0.216 146 P C 1.202 178.534 177.300 0.054 0.000 1.153 146 P CA 1.685 64.825 63.100 0.065 0.000 0.858 146 P CB 0.160 31.898 31.700 0.064 0.000 0.789 147 E N -0.822 119.405 120.200 0.045 0.000 2.333 147 E HA -0.159 4.193 4.350 0.004 0.000 0.198 147 E C 0.613 177.237 176.600 0.040 0.000 1.007 147 E CA 1.076 57.499 56.400 0.038 0.000 0.845 147 E CB -1.009 28.709 29.700 0.031 0.000 0.766 147 E HN 0.294 nan 8.360 nan 0.000 0.507 148 N N 0.985 119.712 118.700 0.045 0.000 2.235 148 N HA 0.087 4.829 4.740 0.004 0.000 0.209 148 N C -0.036 175.506 175.510 0.054 0.000 1.122 148 N CA 0.019 53.099 53.050 0.049 0.000 0.845 148 N CB 0.192 38.710 38.487 0.051 0.000 1.004 148 N HN 0.173 nan 8.380 nan 0.000 0.499 149 R N 0.554 121.086 120.500 0.054 0.000 3.770 149 R HA -0.173 4.169 4.340 0.004 0.000 0.305 149 R C -0.518 175.814 176.300 0.053 0.000 1.184 149 R CA 0.208 56.341 56.100 0.055 0.000 0.823 149 R CB -1.946 28.385 30.300 0.053 0.000 1.285 149 R HN 0.305 nan 8.270 nan 0.000 0.499 150 L N -1.299 119.958 121.223 0.056 0.000 3.678 150 L HA -0.324 4.018 4.340 0.004 0.000 0.425 150 L C -0.083 176.810 176.870 0.038 0.000 1.240 150 L CA 1.129 55.997 54.840 0.046 0.000 0.876 150 L CB -1.015 41.064 42.059 0.033 0.000 1.766 150 L HN 0.358 nan 8.230 nan 0.000 0.917 151 Q N 0.162 119.997 119.800 0.058 0.000 2.394 151 Q HA 0.547 4.889 4.340 0.004 0.000 0.273 151 Q C -2.204 173.853 176.000 0.094 0.000 1.089 151 Q CA -1.729 54.119 55.803 0.074 0.000 0.812 151 Q CB 2.346 31.132 28.738 0.080 0.000 1.353 151 Q HN -0.081 nan 8.270 nan 0.000 0.438 152 P HA 0.080 nan 4.420 nan 0.000 0.271 152 P C -0.398 177.009 177.300 0.179 0.000 1.218 152 P CA -0.117 63.083 63.100 0.167 0.000 0.780 152 P CB 0.691 32.522 31.700 0.217 0.000 0.901 153 V N -1.099 118.902 119.914 0.145 0.000 2.960 153 V HA 0.445 4.567 4.120 0.004 0.000 0.315 153 V C -1.975 174.090 176.094 -0.048 0.000 1.087 153 V CA -2.591 59.756 62.300 0.078 0.000 0.982 153 V CB 1.164 33.002 31.823 0.025 0.000 1.039 153 V HN 0.185 nan 8.190 nan 0.000 0.437 154 P HA -0.175 nan 4.420 nan 0.000 0.217 154 P C 1.618 178.510 177.300 -0.680 0.000 1.151 154 P CA 2.714 65.457 63.100 -0.596 0.000 0.849 154 P CB 0.025 31.554 31.700 -0.285 0.000 0.787 155 A N -0.338 122.295 122.820 -0.311 0.000 2.024 155 A HA -0.221 4.101 4.320 0.004 0.000 0.220 155 A C 1.918 179.398 177.584 -0.173 0.000 1.164 155 A CA 1.861 53.772 52.037 -0.211 0.000 0.643 155 A CB -1.282 17.657 19.000 -0.102 0.000 0.806 155 A HN 0.119 nan 8.150 nan 0.000 0.451 156 D N -0.826 119.494 120.400 -0.134 0.000 2.264 156 D HA -0.090 4.553 4.640 0.004 0.000 0.208 156 D C 1.033 177.390 176.300 0.094 0.000 0.966 156 D CA 1.471 55.479 54.000 0.014 0.000 0.864 156 D CB -0.166 40.709 40.800 0.124 0.000 0.933 156 D HN 0.758 nan 8.370 nan 0.000 0.499 157 F N -2.765 117.194 119.950 0.015 0.000 2.781 157 F HA 0.607 5.136 4.527 0.003 0.000 0.322 157 F C 1.633 177.438 175.800 0.009 0.000 1.108 157 F CA -0.587 57.418 58.000 0.009 0.000 1.179 157 F CB -0.229 38.777 39.000 0.010 0.000 1.072 157 F HN -0.174 nan 8.300 nan 0.000 0.545 158 A N 1.270 123.955 122.820 -0.226 0.000 2.024 158 A HA 0.086 4.408 4.320 0.004 0.000 0.220 158 A C 2.233 179.807 177.584 -0.017 0.000 1.164 158 A CA 1.663 53.624 52.037 -0.126 0.000 0.643 158 A CB -1.350 17.553 19.000 -0.162 0.000 0.806 158 A HN 0.561 nan 8.150 nan 0.000 0.451 159 G N -1.371 107.431 108.800 0.004 0.000 3.141 159 G HA2 0.438 4.400 3.960 0.004 0.000 0.218 159 G HA3 0.438 4.400 3.960 0.004 0.000 0.218 159 G C 0.197 175.119 174.900 0.037 0.000 1.170 159 G CA -0.192 44.918 45.100 0.017 0.000 0.769 159 G HN 0.342 nan 8.290 nan 0.000 0.546 160 L N 0.374 121.640 121.223 0.071 0.000 2.365 160 L HA 0.373 4.715 4.340 0.004 0.000 0.273 160 L C -1.304 175.607 176.870 0.068 0.000 1.000 160 L CA -1.021 53.860 54.840 0.069 0.000 0.819 160 L CB 2.508 44.624 42.059 0.094 0.000 1.284 160 L HN -0.094 nan 8.230 nan 0.000 0.418 161 D N 3.737 124.155 120.400 0.030 0.000 2.411 161 D HA 0.455 5.097 4.640 0.004 0.000 0.225 161 D C -0.978 175.316 176.300 -0.010 0.000 1.156 161 D CA 0.064 54.075 54.000 0.018 0.000 0.874 161 D CB 0.462 41.265 40.800 0.005 0.000 1.034 161 D HN 0.264 nan 8.370 nan 0.000 0.502 162 L N 2.994 124.211 121.223 -0.009 0.000 2.346 162 L HA 0.580 4.923 4.340 0.004 0.000 0.276 162 L C 1.079 177.913 176.870 -0.061 0.000 1.006 162 L CA -0.961 53.836 54.840 -0.072 0.000 0.817 162 L CB 2.026 44.021 42.059 -0.108 0.000 1.272 162 L HN 0.448 nan 8.230 nan 0.000 0.421 163 A N 2.184 124.937 122.820 -0.111 0.000 2.021 163 A HA 0.451 4.774 4.320 0.004 0.000 0.216 163 A C 0.852 178.478 177.584 0.070 0.000 1.163 163 A CA 0.973 52.998 52.037 -0.021 0.000 0.676 163 A CB 0.000 18.978 19.000 -0.038 0.000 0.818 163 A HN 0.787 nan 8.150 nan 0.000 0.453 164 G N -1.841 106.871 108.800 -0.147 0.000 2.692 164 G HA2 0.545 4.507 3.960 0.004 0.000 0.291 164 G HA3 0.545 4.507 3.960 0.004 0.000 0.291 164 G C -1.501 173.272 174.900 -0.211 0.000 1.423 164 G CA -0.291 44.785 45.100 -0.041 0.000 0.843 164 G HN 0.504 nan 8.290 nan 0.000 0.486 168 A N 1.780 124.656 122.820 0.094 0.000 2.356 168 A HA 0.988 5.310 4.320 0.004 0.000 0.310 168 A C -0.335 177.332 177.584 0.139 0.000 1.075 168 A CA -0.043 52.086 52.037 0.153 0.000 0.746 168 A CB 1.791 20.940 19.000 0.247 0.000 1.221 168 A HN 2.279 nan 8.150 nan 0.000 0.443 169 S N 3.074 118.877 115.700 0.172 0.000 2.689 169 S HA 0.655 5.127 4.470 0.004 0.000 0.274 169 S C -3.220 171.537 174.600 0.262 0.000 1.176 169 S CA -0.986 57.317 58.200 0.172 0.000 1.014 169 S CB 1.323 64.626 63.200 0.171 0.000 1.071 169 S HN 0.388 nan 8.310 nan 0.000 0.478 170 P HA 0.280 nan 4.420 nan 0.000 0.266 170 P C -0.898 176.402 177.300 0.001 0.000 1.195 170 P CA -0.073 63.048 63.100 0.035 0.000 0.768 170 P CB 0.453 32.117 31.700 -0.059 0.000 0.838 171 A N 2.769 125.558 122.820 -0.052 0.000 2.304 171 A HA 0.405 4.727 4.320 0.004 0.000 0.301 171 A C 0.156 177.603 177.584 -0.228 0.000 1.132 171 A CA -0.362 51.630 52.037 -0.075 0.000 0.819 171 A CB 0.046 19.019 19.000 -0.044 0.000 1.094 171 A HN 0.535 nan 8.150 nan 0.000 0.492 172 N N 1.793 120.348 118.700 -0.242 0.000 2.426 172 N HA 0.431 5.173 4.740 0.004 0.000 0.275 172 N C -2.248 172.992 175.510 -0.449 0.000 1.019 172 N CA -2.159 50.629 53.050 -0.438 0.000 0.941 172 N CB 1.718 40.043 38.487 -0.270 0.000 1.123 172 N HN 0.289 nan 8.380 nan 0.000 0.486 173 P HA 0.151 nan 4.420 nan 0.000 0.274 173 P C 0.462 177.390 177.300 -0.621 0.000 1.352 173 P CA 0.233 62.679 63.100 -1.090 0.000 0.947 173 P CB 0.303 30.930 31.700 -1.788 0.000 1.437 174 T N -5.332 108.966 114.554 -0.426 0.000 3.040 174 T HA 0.274 4.626 4.350 0.004 0.000 0.252 174 T C 1.712 176.398 174.700 -0.024 0.000 1.064 174 T CA 1.003 62.991 62.100 -0.186 0.000 1.110 174 T CB -0.940 67.816 68.868 -0.187 0.000 0.921 174 T HN 0.133 nan 8.240 nan 0.000 0.480 175 G N 1.907 110.674 108.800 -0.055 0.000 2.189 175 G HA2 -0.309 3.653 3.960 0.004 0.000 0.267 175 G HA3 -0.309 3.653 3.960 0.004 0.000 0.267 175 G C 0.465 175.360 174.900 -0.009 0.000 0.975 175 G CA 0.896 45.975 45.100 -0.034 0.000 0.644 175 G HN 1.160 nan 8.290 nan 0.000 0.537 179 D N 0.548 120.997 120.400 0.082 0.000 2.414 179 D HA 0.032 4.674 4.640 0.004 0.000 0.251 179 D C 1.093 177.463 176.300 0.118 0.000 1.252 179 D CA -0.056 54.002 54.000 0.097 0.000 0.999 179 D CB 0.582 41.434 40.800 0.087 0.000 1.093 179 D HN 0.584 nan 8.370 nan 0.000 0.515 180 H N 0.004 119.103 119.070 0.050 0.000 2.353 180 H HA -0.192 4.366 4.556 0.003 0.000 0.298 180 H C 1.774 177.125 175.328 0.038 0.000 1.103 180 H CA 2.283 58.359 56.048 0.047 0.000 1.293 180 H CB -0.167 29.620 29.762 0.042 0.000 1.372 180 H HN 0.551 nan 8.280 nan 0.000 0.501 181 A N 1.536 124.467 122.820 0.185 0.000 1.898 181 A HA 0.119 4.441 4.320 0.004 0.000 0.216 181 A C 1.829 179.445 177.584 0.053 0.000 1.181 181 A CA 0.992 53.098 52.037 0.116 0.000 0.620 181 A CB -0.877 18.182 19.000 0.100 0.000 0.819 181 A HN 0.543 nan 8.150 nan 0.000 0.442 185 A N 0.898 123.698 122.820 -0.033 0.000 1.902 185 A HA 0.253 4.575 4.320 0.004 0.000 0.217 185 A C 2.386 179.981 177.584 0.019 0.000 1.181 185 A CA 1.685 53.720 52.037 -0.003 0.000 0.623 185 A CB -0.544 18.466 19.000 0.017 0.000 0.818 185 A HN 0.409 nan 8.150 nan 0.000 0.443 186 L N -0.637 120.614 121.223 0.048 0.000 2.017 186 L HA -0.190 4.152 4.340 0.004 0.000 0.208 186 L C 2.529 179.394 176.870 -0.008 0.000 1.073 186 L CA 1.416 56.349 54.840 0.155 0.000 0.745 186 L CB -0.467 41.751 42.059 0.266 0.000 0.894 186 L HN 0.385 nan 8.230 nan 0.000 0.432 187 I N -0.039 120.323 120.570 -0.346 0.000 2.179 187 I HA -0.284 3.889 4.170 0.004 0.000 0.242 187 I C 3.132 179.118 176.117 -0.219 0.000 1.088 187 I CA 1.613 62.555 61.300 -0.597 0.000 1.357 187 I CB -0.702 36.896 38.000 -0.669 0.000 1.051 187 I HN 0.351 nan 8.210 nan 0.000 0.409 188 E N 1.175 121.303 120.200 -0.120 0.000 2.058 188 E HA -0.225 4.128 4.350 0.004 0.000 0.194 188 E C 2.286 178.895 176.600 0.015 0.000 0.997 188 E CA 1.678 58.051 56.400 -0.045 0.000 0.801 188 E CB -0.938 28.743 29.700 -0.031 0.000 0.746 188 E HN 0.623 nan 8.360 nan 0.000 0.450 189 A N 0.804 123.662 122.820 0.064 0.000 1.898 189 A HA 0.288 4.610 4.320 0.004 0.000 0.216 189 A C 2.856 180.603 177.584 0.272 0.000 1.181 189 A CA 2.461 54.582 52.037 0.140 0.000 0.620 189 A CB -0.785 18.285 19.000 0.117 0.000 0.819 189 A HN 1.023 nan 8.150 nan 0.000 0.442 190 A N -1.203 121.797 122.820 0.300 0.000 1.865 190 A HA -0.081 4.241 4.320 0.004 0.000 0.217 190 A C 2.466 180.131 177.584 0.135 0.000 1.191 190 A CA 3.055 55.227 52.037 0.224 0.000 0.623 190 A CB -1.301 17.826 19.000 0.211 0.000 0.826 190 A HN 0.876 nan 8.150 nan 0.000 0.444 191 Q N -1.129 118.714 119.800 0.072 0.000 2.135 191 Q HA 0.084 4.427 4.340 0.004 0.000 0.204 191 Q C 2.384 178.416 176.000 0.054 0.000 0.981 191 Q CA 2.532 58.364 55.803 0.047 0.000 0.856 191 Q CB -1.297 27.445 28.738 0.006 0.000 0.902 191 Q HN 1.256 nan 8.270 nan 0.000 0.425 192 A N 0.855 123.711 122.820 0.060 0.000 2.066 192 A HA -0.071 4.251 4.320 0.004 0.000 0.218 192 A C 2.026 179.648 177.584 0.063 0.000 1.157 192 A CA 1.525 53.593 52.037 0.052 0.000 0.670 192 A CB -0.085 18.940 19.000 0.041 0.000 0.804 192 A HN 0.806 nan 8.150 nan 0.000 0.453 193 Q N -2.233 117.624 119.800 0.094 0.000 2.172 193 Q HA 0.429 4.771 4.340 0.004 0.000 0.217 193 Q C 0.727 176.775 176.000 0.080 0.000 0.832 193 Q CA 0.371 56.230 55.803 0.092 0.000 1.010 193 Q CB -0.040 28.777 28.738 0.130 0.000 1.133 193 Q HN 0.799 nan 8.270 nan 0.000 0.489 194 G N 0.569 109.412 108.800 0.072 0.000 2.143 194 G HA2 -0.303 3.659 3.960 0.004 0.000 0.248 194 G HA3 -0.303 3.659 3.960 0.004 0.000 0.248 194 G C 0.213 175.153 174.900 0.067 0.000 0.991 194 G CA 0.008 45.144 45.100 0.061 0.000 0.689 194 G HN 0.771 nan 8.290 nan 0.000 0.522 195 A N 0.496 123.360 122.820 0.073 0.000 2.302 195 A HA 0.729 5.052 4.320 0.004 0.000 0.295 195 A C 0.801 178.447 177.584 0.103 0.000 1.235 195 A CA 0.574 52.647 52.037 0.059 0.000 0.876 195 A CB 0.497 19.489 19.000 -0.014 0.000 1.133 195 A HN 1.013 nan 8.150 nan 0.000 0.533 196 S N 1.787 117.568 115.700 0.135 0.000 2.533 196 S HA 0.270 4.742 4.470 0.004 0.000 0.282 196 S C -0.405 174.289 174.600 0.157 0.000 1.304 196 S CA 0.150 58.422 58.200 0.121 0.000 1.063 196 S CB 0.016 63.230 63.200 0.024 0.000 0.881 196 S HN 0.530 nan 8.310 nan 0.000 0.493 197 F N 4.160 124.114 119.950 0.006 0.000 2.405 197 F HA 0.544 5.074 4.527 0.004 0.000 0.355 197 F C -0.413 175.411 175.800 0.041 0.000 1.121 197 F CA -0.808 57.199 58.000 0.011 0.000 1.112 197 F CB 0.337 39.344 39.000 0.013 0.000 1.126 197 F HN 0.400 nan 8.300 nan 0.000 0.481 198 I N 4.998 125.301 120.570 -0.445 0.000 2.418 198 I HA 0.224 4.396 4.170 0.004 0.000 0.287 198 I C -0.497 175.337 176.117 -0.471 0.000 1.008 198 I CA -0.665 60.485 61.300 -0.250 0.000 1.104 198 I CB 1.836 39.812 38.000 -0.040 0.000 1.264 198 I HN 0.438 nan 8.210 nan 0.000 0.438 199 S N 4.678 120.247 115.700 -0.219 0.000 2.438 199 S HA 0.205 4.678 4.470 0.004 0.000 0.316 199 S C -0.641 173.923 174.600 -0.059 0.000 1.084 199 S CA -0.609 57.513 58.200 -0.131 0.000 1.107 199 S CB 0.541 63.790 63.200 0.082 0.000 0.981 199 S HN 0.569 nan 8.310 nan 0.000 0.466 200 D N 3.860 124.250 120.400 -0.017 0.000 2.347 200 D HA 0.196 4.838 4.640 0.004 0.000 0.235 200 D C 0.192 176.476 176.300 -0.027 0.000 1.149 200 D CA -0.123 53.902 54.000 0.041 0.000 0.850 200 D CB 0.798 41.747 40.800 0.248 0.000 1.061 200 D HN 0.680 nan 8.370 nan 0.000 0.487 201 E N 3.427 123.505 120.200 -0.202 0.000 2.651 201 E HA 0.141 4.493 4.350 0.004 0.000 0.208 201 E C 1.569 177.971 176.600 -0.329 0.000 0.997 201 E CA -0.178 55.947 56.400 -0.457 0.000 1.020 201 E CB 0.622 29.820 29.700 -0.836 0.000 1.052 201 E HN 0.555 nan 8.360 nan 0.000 0.465 202 I N 0.204 120.639 120.570 -0.225 0.000 2.335 202 I HA -0.291 3.881 4.170 0.004 0.000 0.251 202 I C 1.317 177.248 176.117 -0.310 0.000 1.129 202 I CA 1.562 62.662 61.300 -0.333 0.000 1.402 202 I CB -0.046 37.727 38.000 -0.379 0.000 1.069 202 I HN 0.244 nan 8.210 nan 0.000 0.424 203 Y N -0.855 119.427 120.300 -0.030 0.000 2.466 203 Y HA 0.145 4.697 4.550 0.003 0.000 0.272 203 Y C 0.916 176.848 175.900 0.053 0.000 1.169 203 Y CA -0.316 57.759 58.100 -0.043 0.000 1.285 203 Y CB -0.592 37.777 38.460 -0.152 0.000 1.078 203 Y HN 0.143 nan 8.280 nan 0.000 0.523 204 H N -0.142 118.970 119.070 0.070 0.000 3.115 204 H HA 0.082 4.640 4.556 0.004 0.000 0.324 204 H C 1.311 176.581 175.328 -0.097 0.000 1.007 204 H CA 1.071 57.146 56.048 0.046 0.000 1.385 204 H CB 0.551 30.468 29.762 0.258 0.000 1.351 204 H HN 0.589 nan 8.280 nan 0.000 0.592 205 G N 3.077 111.601 108.800 -0.459 0.000 2.345 205 G HA2 -0.265 3.698 3.960 0.004 0.000 0.218 205 G HA3 -0.265 3.698 3.960 0.004 0.000 0.218 205 G C 0.409 174.966 174.900 -0.572 0.000 1.058 205 G CA -0.007 44.491 45.100 -1.004 0.000 0.632 205 G HN 0.588 nan 8.290 nan 0.000 0.508 206 I N 2.705 123.136 120.570 -0.230 0.000 2.224 206 I HA 0.422 4.594 4.170 0.004 0.000 0.293 206 I C -0.071 175.762 176.117 -0.474 0.000 1.155 206 I CA 0.170 61.354 61.300 -0.194 0.000 1.297 206 I CB 0.247 38.197 38.000 -0.083 0.000 1.487 206 I HN 0.205 nan 8.210 nan 0.000 0.564 207 E N 2.847 122.665 120.200 -0.637 0.000 2.340 207 E HA 0.411 4.763 4.350 0.004 0.000 0.273 207 E C -0.987 175.179 176.600 -0.723 0.000 0.891 207 E CA -0.561 55.460 56.400 -0.632 0.000 0.757 207 E CB 2.326 31.766 29.700 -0.434 0.000 1.231 207 E HN 0.230 nan 8.360 nan 0.000 0.439 208 Y N 0.836 121.110 120.300 -0.043 0.000 2.893 208 Y HA 0.066 4.619 4.550 0.004 0.000 0.195 208 Y C 2.034 177.913 175.900 -0.036 0.000 0.964 208 Y CA -0.080 58.011 58.100 -0.015 0.000 1.596 208 Y CB 0.403 38.871 38.460 0.014 0.000 1.247 208 Y HN 0.492 nan 8.280 nan 0.000 0.464 209 E N 0.974 121.256 120.200 0.137 0.000 2.290 209 E HA 0.264 4.616 4.350 0.004 0.000 0.197 209 E C 0.472 177.077 176.600 0.007 0.000 0.948 209 E CA 0.439 56.868 56.400 0.048 0.000 0.895 209 E CB -0.149 29.581 29.700 0.050 0.000 0.865 209 E HN 0.201 nan 8.360 nan 0.000 0.486 210 A N 2.085 124.913 122.820 0.014 0.000 2.409 210 A HA 0.274 4.596 4.320 0.004 0.000 0.262 210 A C 0.025 177.570 177.584 -0.065 0.000 1.113 210 A CA -0.352 51.678 52.037 -0.011 0.000 0.790 210 A CB 0.331 19.338 19.000 0.010 0.000 1.046 210 A HN 0.017 nan 8.150 nan 0.000 0.496 211 K N 2.441 122.803 120.400 -0.064 0.000 2.276 211 K HA 0.530 4.853 4.320 0.004 0.000 0.283 211 K C 0.222 176.765 176.600 -0.095 0.000 1.044 211 K CA 0.317 56.541 56.287 -0.105 0.000 0.944 211 K CB 0.812 33.271 32.500 -0.067 0.000 1.012 211 K HN 0.818 nan 8.250 nan 0.000 0.472 212 A N 3.398 126.101 122.820 -0.195 0.000 2.462 212 A HA 0.335 4.657 4.320 0.004 0.000 0.243 212 A C -0.664 176.910 177.584 -0.017 0.000 1.076 212 A CA -0.477 51.401 52.037 -0.264 0.000 0.773 212 A CB 0.353 18.869 19.000 -0.806 0.000 1.010 212 A HN 0.498 nan 8.150 nan 0.000 0.493 213 V N 2.671 122.622 119.914 0.061 0.000 2.357 213 V HA 0.318 4.440 4.120 0.004 0.000 0.284 213 V C 0.712 176.932 176.094 0.211 0.000 1.018 213 V CA -0.371 62.036 62.300 0.178 0.000 0.841 213 V CB 1.240 33.151 31.823 0.147 0.000 0.991 213 V HN 1.010 nan 8.190 nan 0.000 0.437 214 T N 3.938 118.524 114.554 0.053 0.000 2.901 214 T HA 0.355 4.707 4.350 0.004 0.000 0.301 214 T C 1.409 176.122 174.700 0.021 0.000 1.012 214 T CA 0.325 62.395 62.100 -0.050 0.000 1.135 214 T CB 1.240 69.823 68.868 -0.476 0.000 0.936 214 T HN 0.906 nan 8.240 nan 0.000 0.539 215 A N 4.910 127.774 122.820 0.073 0.000 2.024 215 A HA -0.010 4.313 4.320 0.004 0.000 0.220 215 A C 2.266 179.863 177.584 0.022 0.000 1.164 215 A CA 1.370 53.457 52.037 0.084 0.000 0.643 215 A CB -0.710 18.423 19.000 0.222 0.000 0.806 215 A HN 0.900 nan 8.150 nan 0.000 0.451 216 L N -0.784 120.440 121.223 0.002 0.000 2.265 216 L HA -0.188 4.154 4.340 0.004 0.000 0.215 216 L C 2.187 179.065 176.870 0.014 0.000 1.117 216 L CA 1.271 56.100 54.840 -0.017 0.000 0.782 216 L CB -0.612 41.404 42.059 -0.071 0.000 0.914 216 L HN 0.480 nan 8.230 nan 0.000 0.441 217 E N -0.072 120.149 120.200 0.035 0.000 2.418 217 E HA -0.117 4.236 4.350 0.004 0.000 0.197 217 E C 1.868 178.506 176.600 0.064 0.000 1.026 217 E CA 0.725 57.180 56.400 0.092 0.000 0.862 217 E CB 0.192 29.990 29.700 0.163 0.000 0.799 217 E HN 0.497 nan 8.360 nan 0.000 0.518 218 L N -1.309 119.901 121.223 -0.022 0.000 2.653 218 L HA 0.181 4.523 4.340 0.004 0.000 0.230 218 L C 0.785 177.623 176.870 -0.053 0.000 1.055 218 L CA 0.259 55.057 54.840 -0.071 0.000 0.880 218 L CB 1.313 43.256 42.059 -0.193 0.000 1.195 218 L HN -0.136 nan 8.230 nan 0.000 0.492 219 T N -2.323 112.205 114.554 -0.044 0.000 2.840 219 T HA 0.197 4.549 4.350 0.004 0.000 0.317 219 T C -0.873 173.821 174.700 -0.010 0.000 1.401 219 T CA -0.534 61.548 62.100 -0.032 0.000 1.028 219 T CB 1.493 70.326 68.868 -0.059 0.000 1.317 219 T HN -0.086 nan 8.240 nan 0.000 0.495 220 D N 0.936 121.334 120.400 -0.003 0.000 2.367 220 D HA 0.079 4.722 4.640 0.004 0.000 0.207 220 D C 0.108 176.424 176.300 0.026 0.000 1.034 220 D CA 0.280 54.279 54.000 -0.001 0.000 0.861 220 D CB 0.545 41.338 40.800 -0.011 0.000 0.943 220 D HN 0.454 nan 8.370 nan 0.000 0.515 221 E N 1.312 121.534 120.200 0.038 0.000 2.110 221 E HA 0.144 4.497 4.350 0.004 0.000 0.300 221 E C 0.205 176.883 176.600 0.131 0.000 1.278 221 E CA -0.146 56.298 56.400 0.072 0.000 1.365 221 E CB -0.330 29.399 29.700 0.047 0.000 1.283 221 E HN 0.256 nan 8.360 nan 0.000 0.490 222 C N -0.914 118.498 119.300 0.187 0.000 3.307 222 C HA 0.554 5.016 4.460 0.004 0.000 0.333 222 C C -1.085 174.117 174.990 0.352 0.000 1.291 222 C CA -1.217 57.978 59.018 0.296 0.000 1.273 222 C CB 0.650 28.599 27.740 0.348 0.000 1.580 222 C HN 0.297 nan 8.230 nan 0.000 0.481 223 Y N 1.112 121.442 120.300 0.050 0.000 2.328 223 Y HA 0.648 5.200 4.550 0.003 0.000 0.337 223 Y C 0.369 176.255 175.900 -0.023 0.000 1.008 223 Y CA -0.848 57.247 58.100 -0.009 0.000 1.129 223 Y CB 1.700 40.141 38.460 -0.033 0.000 1.185 223 Y HN 0.693 nan 8.280 nan 0.000 0.476 224 V N 5.942 125.876 119.914 0.034 0.000 2.435 224 V HA 0.412 4.534 4.120 0.004 0.000 0.290 224 V C -0.322 175.690 176.094 -0.136 0.000 1.030 224 V CA -0.762 61.520 62.300 -0.031 0.000 0.881 224 V CB 1.520 33.332 31.823 -0.018 0.000 0.983 224 V HN 0.435 nan 8.190 nan 0.000 0.445 225 I N 4.717 125.158 120.570 -0.215 0.000 2.433 225 I HA 0.569 4.741 4.170 0.004 0.000 0.292 225 I C -0.005 175.782 176.117 -0.550 0.000 1.001 225 I CA -0.265 60.799 61.300 -0.394 0.000 1.119 225 I CB 1.543 39.272 38.000 -0.452 0.000 1.289 225 I HN 0.607 nan 8.210 nan 0.000 0.438 226 N N 2.644 120.842 118.700 -0.837 0.000 2.902 226 N HA 0.570 5.312 4.740 0.004 0.000 0.268 226 N C -1.507 173.409 175.510 -0.990 0.000 1.450 226 N CA -0.247 52.144 53.050 -1.099 0.000 0.819 226 N CB 2.586 39.948 38.487 -1.876 0.000 1.540 226 N HN 0.586 nan 8.380 nan 0.000 0.545 227 S N -0.567 114.593 115.700 -0.901 0.000 2.565 227 S HA 0.513 4.985 4.470 0.004 0.000 0.269 227 S C -0.899 173.514 174.600 -0.312 0.000 1.153 227 S CA -0.422 57.511 58.200 -0.444 0.000 0.835 227 S CB 0.266 63.312 63.200 -0.257 0.000 1.122 227 S HN 0.353 nan 8.310 nan 0.000 0.462 228 F N 2.074 122.108 119.950 0.141 0.000 2.732 228 F HA 0.174 4.703 4.527 0.003 0.000 0.303 228 F C 2.343 178.295 175.800 0.254 0.000 1.110 228 F CA 0.395 58.562 58.000 0.278 0.000 1.355 228 F CB 0.265 39.345 39.000 0.133 0.000 1.081 228 F HN 0.618 nan 8.300 nan 0.000 0.565 229 S N -1.414 114.440 115.700 0.257 0.000 2.489 229 S HA 0.016 4.488 4.470 0.004 0.000 0.228 229 S C 1.652 176.363 174.600 0.186 0.000 0.995 229 S CA 0.356 58.681 58.200 0.210 0.000 0.934 229 S CB 0.127 63.400 63.200 0.121 0.000 0.771 229 S HN 0.116 nan 8.310 nan 0.000 0.522 230 K N 0.608 121.095 120.400 0.146 0.000 3.233 230 K HA 0.270 4.592 4.320 0.004 0.000 0.241 230 K C 1.657 178.396 176.600 0.231 0.000 1.172 230 K CA 0.352 56.721 56.287 0.137 0.000 1.272 230 K CB -1.432 30.968 32.500 -0.166 0.000 1.914 230 K HN 0.266 nan 8.250 nan 0.000 0.454 231 Y N 1.397 121.726 120.300 0.048 0.000 2.207 231 Y HA -0.171 4.382 4.550 0.004 0.000 0.287 231 Y C 1.801 177.617 175.900 -0.140 0.000 1.156 231 Y CA 1.638 59.702 58.100 -0.061 0.000 1.182 231 Y CB -0.336 37.973 38.460 -0.251 0.000 0.979 231 Y HN 0.059 nan 8.280 nan 0.000 0.521 232 F N -0.149 119.924 119.950 0.205 0.000 2.780 232 F HA 0.166 4.695 4.527 0.004 0.000 0.299 232 F C 1.474 177.322 175.800 0.079 0.000 1.146 232 F CA 0.892 58.971 58.000 0.131 0.000 1.428 232 F CB -0.723 38.522 39.000 0.409 0.000 1.115 232 F HN -0.027 nan 8.300 nan 0.000 0.583 236 G N 0.944 109.838 108.800 0.157 0.000 2.213 236 G HA2 -0.235 3.727 3.960 0.004 0.000 0.226 236 G HA3 -0.235 3.727 3.960 0.004 0.000 0.226 236 G C 0.590 175.441 174.900 -0.082 0.000 0.992 236 G CA 0.380 45.477 45.100 -0.005 0.000 0.632 236 G HN 0.700 nan 8.290 nan 0.000 0.511 237 W N 0.391 121.725 121.300 0.057 0.000 3.197 237 W HA 0.481 5.143 4.660 0.003 0.000 0.274 237 W C 1.750 178.293 176.519 0.041 0.000 1.297 237 W CA 1.727 59.095 57.345 0.037 0.000 1.662 237 W CB 0.366 29.841 29.460 0.025 0.000 1.106 237 W HN 1.032 nan 8.180 nan 0.000 0.663 238 R N 0.305 120.948 120.500 0.238 0.000 3.205 238 R HA -0.012 4.330 4.340 0.004 0.000 0.249 238 R C -0.919 175.488 176.300 0.178 0.000 0.937 238 R CA 1.020 57.220 56.100 0.167 0.000 0.641 238 R CB -2.797 27.569 30.300 0.110 0.000 1.114 238 R HN 0.326 nan 8.270 nan 0.000 0.451 239 V N -0.299 119.751 119.914 0.227 0.000 2.808 239 V HA 0.987 5.110 4.120 0.004 0.000 0.308 239 V C 0.589 176.925 176.094 0.405 0.000 1.099 239 V CA 0.534 62.979 62.300 0.242 0.000 0.920 239 V CB 2.153 34.050 31.823 0.123 0.000 1.014 239 V HN 1.712 nan 8.190 nan 0.000 0.425 240 G N 4.287 113.311 108.800 0.373 0.000 2.650 240 G HA2 0.720 4.683 3.960 0.004 0.000 0.310 240 G HA3 0.720 4.683 3.960 0.004 0.000 0.310 240 G C -1.695 173.415 174.900 0.351 0.000 1.270 240 G CA -0.046 45.224 45.100 0.284 0.000 0.810 240 G HN 1.735 nan 8.290 nan 0.000 0.493 244 V N 2.104 121.834 119.914 -0.307 0.000 3.074 244 V HA 0.887 5.009 4.120 0.004 0.000 0.314 244 V C -2.794 173.173 176.094 -0.211 0.000 1.117 244 V CA -2.941 59.100 62.300 -0.431 0.000 1.014 244 V CB 2.232 33.638 31.823 -0.695 0.000 1.057 244 V HN 0.645 nan 8.190 nan 0.000 0.438 245 P HA 0.106 nan 4.420 nan 0.000 0.269 245 P C 0.839 178.102 177.300 -0.061 0.000 1.217 245 P CA 0.292 63.359 63.100 -0.054 0.000 0.783 245 P CB 0.523 32.228 31.700 0.009 0.000 0.898 246 E N 1.625 121.798 120.200 -0.045 0.000 2.086 246 E HA -0.306 4.046 4.350 0.004 0.000 0.200 246 E C 0.966 177.549 176.600 -0.028 0.000 1.012 246 E CA 2.012 58.389 56.400 -0.039 0.000 0.812 246 E CB -0.226 29.457 29.700 -0.028 0.000 0.743 246 E HN 0.547 nan 8.360 nan 0.000 0.453 247 D N -0.727 119.665 120.400 -0.013 0.000 2.378 247 D HA -0.140 4.502 4.640 0.004 0.000 0.227 247 D C 1.393 177.696 176.300 0.005 0.000 1.012 247 D CA 0.550 54.549 54.000 -0.001 0.000 0.905 247 D CB 0.005 40.810 40.800 0.008 0.000 0.895 247 D HN 0.178 nan 8.370 nan 0.000 0.532 248 Q N -0.048 119.749 119.800 -0.005 0.000 2.378 248 Q HA 0.141 4.483 4.340 0.004 0.000 0.216 248 Q C 2.240 178.218 176.000 -0.037 0.000 0.892 248 Q CA 0.073 55.881 55.803 0.007 0.000 0.931 248 Q CB 0.550 29.308 28.738 0.034 0.000 1.086 248 Q HN 0.269 nan 8.270 nan 0.000 0.528 249 V N 1.381 121.259 119.914 -0.061 0.000 2.282 249 V HA -0.308 3.814 4.120 0.004 0.000 0.249 249 V C 2.492 178.565 176.094 -0.035 0.000 1.057 249 V CA 2.341 64.603 62.300 -0.064 0.000 1.032 249 V CB -0.553 31.236 31.823 -0.058 0.000 0.645 249 V HN 0.300 nan 8.190 nan 0.000 0.447 250 R N -0.388 120.100 120.500 -0.019 0.000 2.092 250 R HA -0.111 4.231 4.340 0.004 0.000 0.231 250 R C 2.199 178.499 176.300 0.001 0.000 1.119 250 R CA 1.348 57.443 56.100 -0.009 0.000 0.970 250 R CB -0.246 30.050 30.300 -0.005 0.000 0.864 250 R HN 0.426 nan 8.270 nan 0.000 0.440 251 V N 0.186 120.106 119.914 0.010 0.000 2.287 251 V HA -0.259 3.863 4.120 0.004 0.000 0.248 251 V C 2.324 178.433 176.094 0.026 0.000 1.053 251 V CA 1.825 64.140 62.300 0.024 0.000 1.027 251 V CB -0.364 31.486 31.823 0.045 0.000 0.646 251 V HN 0.185 nan 8.190 nan 0.000 0.447 252 V N -0.070 119.855 119.914 0.019 0.000 2.358 252 V HA -0.278 3.844 4.120 0.004 0.000 0.246 252 V C 2.469 178.566 176.094 0.005 0.000 1.047 252 V CA 2.266 64.574 62.300 0.014 0.000 1.035 252 V CB -0.639 31.166 31.823 -0.031 0.000 0.658 252 V HN 0.696 nan 8.190 nan 0.000 0.452 253 E N 0.373 120.569 120.200 -0.005 0.000 2.058 253 E HA -0.271 4.081 4.350 0.004 0.000 0.194 253 E C 2.451 179.054 176.600 0.005 0.000 0.997 253 E CA 1.551 57.950 56.400 -0.003 0.000 0.801 253 E CB -0.079 29.616 29.700 -0.008 0.000 0.746 253 E HN 0.513 nan 8.360 nan 0.000 0.450 254 R N -0.036 120.468 120.500 0.007 0.000 2.092 254 R HA -0.077 4.265 4.340 0.004 0.000 0.231 254 R C 2.534 178.843 176.300 0.015 0.000 1.119 254 R CA 1.351 57.457 56.100 0.010 0.000 0.970 254 R CB -0.246 30.060 30.300 0.011 0.000 0.864 254 R HN 0.302 nan 8.270 nan 0.000 0.440 255 I N 0.492 121.074 120.570 0.020 0.000 2.179 255 I HA -0.272 3.900 4.170 0.004 0.000 0.242 255 I C 2.600 178.731 176.117 0.023 0.000 1.088 255 I CA 1.377 62.692 61.300 0.025 0.000 1.357 255 I CB -0.390 37.630 38.000 0.033 0.000 1.051 255 I HN 0.177 nan 8.210 nan 0.000 0.409 256 A N -0.013 122.819 122.820 0.020 0.000 1.933 256 A HA -0.254 4.068 4.320 0.004 0.000 0.218 256 A C 2.251 179.846 177.584 0.018 0.000 1.175 256 A CA 1.616 53.664 52.037 0.019 0.000 0.628 256 A CB -0.578 18.431 19.000 0.015 0.000 0.814 256 A HN 0.472 nan 8.150 nan 0.000 0.444 257 Q N -0.006 119.803 119.800 0.014 0.000 1.965 257 Q HA -0.102 4.240 4.340 0.004 0.000 0.200 257 Q C 0.458 176.466 176.000 0.014 0.000 0.981 257 Q CA 0.932 56.743 55.803 0.013 0.000 0.834 257 Q CB -0.254 28.489 28.738 0.009 0.000 0.900 257 Q HN 0.637 nan 8.270 nan 0.000 0.426 261 I N 3.118 123.704 120.570 0.027 0.000 2.337 261 I HA 0.591 4.763 4.170 0.004 0.000 0.285 261 I C 0.194 176.331 176.117 0.032 0.000 1.041 261 I CA -0.995 60.324 61.300 0.031 0.000 1.199 261 I CB 0.795 38.813 38.000 0.030 0.000 1.370 261 I HN 0.747 nan 8.210 nan 0.000 0.470 262 C N 3.338 122.661 119.300 0.038 0.000 3.311 262 C HA 0.883 5.345 4.460 0.004 0.000 0.325 262 C C 0.017 175.040 174.990 0.055 0.000 1.352 262 C CA -0.928 58.117 59.018 0.044 0.000 1.308 262 C CB 0.956 28.721 27.740 0.041 0.000 1.619 262 C HN 0.780 nan 8.230 nan 0.000 0.469 263 A N 1.990 124.848 122.820 0.064 0.000 2.388 263 A HA 0.760 5.082 4.320 0.004 0.000 0.257 263 A C -2.308 175.321 177.584 0.075 0.000 1.095 263 A CA -0.790 51.291 52.037 0.074 0.000 0.791 263 A CB -0.491 18.555 19.000 0.077 0.000 1.029 263 A HN 0.819 nan 8.150 nan 0.000 0.489 264 P HA -0.036 nan 4.420 nan 0.000 0.265 264 P C 0.720 178.081 177.300 0.101 0.000 1.193 264 P CA 0.253 63.410 63.100 0.096 0.000 0.765 264 P CB 0.250 32.010 31.700 0.100 0.000 0.823 265 H N 3.116 122.203 119.070 0.028 0.000 2.387 265 H HA -0.159 4.399 4.556 0.004 0.000 0.299 265 H C 1.670 177.005 175.328 0.011 0.000 1.090 265 H CA 1.910 57.963 56.048 0.009 0.000 1.332 265 H CB 0.030 29.793 29.762 0.002 0.000 1.386 265 H HN 0.462 nan 8.280 nan 0.000 0.516 266 A N 0.369 123.225 122.820 0.060 0.000 1.883 266 A HA -0.179 4.143 4.320 0.004 0.000 0.217 266 A C 2.754 180.335 177.584 -0.005 0.000 1.186 266 A CA 1.972 54.033 52.037 0.039 0.000 0.624 266 A CB -0.822 18.268 19.000 0.150 0.000 0.822 266 A HN 0.486 nan 8.150 nan 0.000 0.444 267 S N -0.384 115.365 115.700 0.081 0.000 2.382 267 S HA -0.193 4.279 4.470 0.004 0.000 0.228 267 S C 2.073 176.551 174.600 -0.203 0.000 1.027 267 S CA 1.468 59.697 58.200 0.049 0.000 0.991 267 S CB -0.317 62.999 63.200 0.193 0.000 0.823 267 S HN 0.694 nan 8.310 nan 0.000 0.469 268 Q N 0.384 120.053 119.800 -0.218 0.000 2.119 268 Q HA -0.058 4.284 4.340 0.004 0.000 0.201 268 Q C 2.298 178.067 176.000 -0.385 0.000 0.972 268 Q CA 1.192 56.813 55.803 -0.303 0.000 0.847 268 Q CB -0.365 28.231 28.738 -0.236 0.000 0.903 268 Q HN 0.385 nan 8.270 nan 0.000 0.433 269 V N 1.173 120.831 119.914 -0.428 0.000 2.255 269 V HA -0.311 3.811 4.120 0.004 0.000 0.247 269 V C 2.333 178.228 176.094 -0.331 0.000 1.051 269 V CA 1.996 64.082 62.300 -0.357 0.000 1.018 269 V CB -1.051 30.587 31.823 -0.308 0.000 0.641 269 V HN 0.400 nan 8.190 nan 0.000 0.445 270 A N -0.169 122.424 122.820 -0.378 0.000 1.933 270 A HA -0.112 4.210 4.320 0.004 0.000 0.218 270 A C 2.391 179.669 177.584 -0.511 0.000 1.175 270 A CA 2.182 53.938 52.037 -0.468 0.000 0.628 270 A CB -0.745 17.820 19.000 -0.724 0.000 0.814 270 A HN 0.590 nan 8.150 nan 0.000 0.444 271 A N -0.615 121.831 122.820 -0.623 0.000 1.897 271 A HA 0.044 4.366 4.320 0.004 0.000 0.215 271 A C 2.073 179.261 177.584 -0.661 0.000 1.181 271 A CA 1.556 53.049 52.037 -0.906 0.000 0.620 271 A CB -0.613 17.471 19.000 -1.527 0.000 0.821 271 A HN 0.646 nan 8.150 nan 0.000 0.443 272 L N 0.081 121.019 121.223 -0.476 0.000 2.021 272 L HA -0.200 4.142 4.340 0.004 0.000 0.215 272 L C 2.627 179.347 176.870 -0.250 0.000 1.074 272 L CA 2.489 57.139 54.840 -0.318 0.000 0.760 272 L CB -0.853 41.057 42.059 -0.248 0.000 0.889 272 L HN 0.357 nan 8.230 nan 0.000 0.433 273 A N -0.931 121.744 122.820 -0.243 0.000 1.929 273 A HA 0.016 4.339 4.320 0.004 0.000 0.216 273 A C 2.437 179.938 177.584 -0.139 0.000 1.176 273 A CA 1.523 53.457 52.037 -0.171 0.000 0.628 273 A CB -1.105 17.795 19.000 -0.166 0.000 0.816 273 A HN 0.579 nan 8.150 nan 0.000 0.444 274 A N -0.103 122.607 122.820 -0.183 0.000 1.940 274 A HA -0.105 4.217 4.320 0.004 0.000 0.219 274 A C 2.070 179.704 177.584 0.084 0.000 1.176 274 A CA 1.550 53.551 52.037 -0.060 0.000 0.631 274 A CB -0.649 18.297 19.000 -0.088 0.000 0.814 274 A HN 0.478 nan 8.150 nan 0.000 0.446 275 L N -0.525 120.670 121.223 -0.046 0.000 2.265 275 L HA -0.162 4.180 4.340 0.004 0.000 0.215 275 L C 1.003 177.925 176.870 0.088 0.000 1.117 275 L CA 1.168 56.020 54.840 0.019 0.000 0.782 275 L CB -0.255 41.699 42.059 -0.174 0.000 0.914 275 L HN 0.303 nan 8.230 nan 0.000 0.441 276 D N -1.797 118.620 120.400 0.028 0.000 2.340 276 D HA 0.066 4.708 4.640 0.004 0.000 0.217 276 D C 0.722 177.052 176.300 0.051 0.000 1.081 276 D CA 0.260 54.279 54.000 0.032 0.000 0.842 276 D CB 0.176 40.969 40.800 -0.012 0.000 0.934 276 D HN 0.287 nan 8.370 nan 0.000 0.511 277 C N 1.937 121.282 119.300 0.075 0.000 2.293 277 C HA 0.104 4.566 4.460 0.004 0.000 0.380 277 C C 1.798 176.831 174.990 0.071 0.000 1.343 277 C CA -1.020 58.029 59.018 0.051 0.000 1.754 277 C CB -1.125 26.629 27.740 0.024 0.000 2.265 277 C HN 0.275 nan 8.230 nan 0.000 0.579 278 D N 2.043 122.509 120.400 0.110 0.000 2.133 278 D HA -0.195 4.447 4.640 0.004 0.000 0.195 278 D C 2.200 178.550 176.300 0.084 0.000 0.997 278 D CA 1.835 55.921 54.000 0.144 0.000 0.840 278 D CB 0.002 40.892 40.800 0.150 0.000 0.947 278 D HN 0.617 nan 8.370 nan 0.000 0.452 279 A N 1.247 124.096 122.820 0.048 0.000 1.877 279 A HA -0.239 4.083 4.320 0.004 0.000 0.216 279 A C 2.161 179.746 177.584 0.000 0.000 1.186 279 A CA 1.852 53.904 52.037 0.024 0.000 0.620 279 A CB -0.637 18.372 19.000 0.015 0.000 0.822 279 A HN 0.260 nan 8.150 nan 0.000 0.443 280 E N -0.207 119.985 120.200 -0.014 0.000 2.072 280 E HA -0.135 4.217 4.350 0.004 0.000 0.191 280 E C 1.943 178.493 176.600 -0.084 0.000 0.985 280 E CA 1.074 57.449 56.400 -0.041 0.000 0.801 280 E CB -0.207 29.470 29.700 -0.039 0.000 0.750 280 E HN 0.624 nan 8.360 nan 0.000 0.452 281 L N 0.655 121.809 121.223 -0.115 0.000 2.141 281 L HA -0.169 4.173 4.340 0.004 0.000 0.209 281 L C 2.651 179.417 176.870 -0.174 0.000 1.094 281 L CA 0.726 55.391 54.840 -0.291 0.000 0.763 281 L CB -0.386 41.321 42.059 -0.587 0.000 0.908 281 L HN 0.180 nan 8.230 nan 0.000 0.437 282 Q N -0.067 119.727 119.800 -0.010 0.000 2.230 282 Q HA -0.074 4.268 4.340 0.004 0.000 0.202 282 Q C 2.428 178.419 176.000 -0.014 0.000 0.963 282 Q CA 1.384 57.216 55.803 0.050 0.000 0.866 282 Q CB -0.113 28.669 28.738 0.073 0.000 0.931 282 Q HN 0.531 nan 8.270 nan 0.000 0.452 283 A N 1.786 124.577 122.820 -0.047 0.000 1.898 283 A HA -0.199 4.123 4.320 0.004 0.000 0.216 283 A C 1.839 179.347 177.584 -0.126 0.000 1.181 283 A CA 1.422 53.421 52.037 -0.064 0.000 0.620 283 A CB -0.428 18.539 19.000 -0.055 0.000 0.819 283 A HN 0.303 nan 8.150 nan 0.000 0.442 284 N N -0.021 118.566 118.700 -0.188 0.000 2.069 284 N HA -0.167 4.576 4.740 0.004 0.000 0.191 284 N C 1.541 176.722 175.510 -0.548 0.000 1.031 284 N CA 1.577 54.407 53.050 -0.368 0.000 0.852 284 N CB -0.661 37.614 38.487 -0.353 0.000 1.018 284 N HN 0.405 nan 8.380 nan 0.000 0.423 285 L N 1.717 122.787 121.223 -0.256 0.000 2.083 285 L HA -0.110 4.232 4.340 0.004 0.000 0.209 285 L C 1.270 178.163 176.870 0.038 0.000 1.083 285 L CA 1.737 56.556 54.840 -0.035 0.000 0.752 285 L CB -0.653 41.490 42.059 0.140 0.000 0.899 285 L HN 0.018 nan 8.230 nan 0.000 0.433 286 D N -0.851 119.544 120.400 -0.009 0.000 2.149 286 D HA -0.173 4.469 4.640 0.004 0.000 0.198 286 D C 2.340 178.655 176.300 0.025 0.000 0.990 286 D CA 1.594 55.609 54.000 0.025 0.000 0.839 286 D CB -0.267 40.533 40.800 0.000 0.000 0.948 286 D HN 0.283 nan 8.370 nan 0.000 0.460 287 V N 0.861 120.741 119.914 -0.057 0.000 2.295 287 V HA -0.268 3.854 4.120 0.004 0.000 0.246 287 V C 2.165 178.331 176.094 0.121 0.000 1.049 287 V CA 1.393 63.674 62.300 -0.031 0.000 1.024 287 V CB -0.705 31.045 31.823 -0.122 0.000 0.648 287 V HN 0.134 nan 8.190 nan 0.000 0.447 288 Y N 0.877 121.304 120.300 0.212 0.000 2.181 288 Y HA -0.188 4.364 4.550 0.003 0.000 0.288 288 Y C 2.420 178.503 175.900 0.306 0.000 1.146 288 Y CA 0.994 59.315 58.100 0.367 0.000 1.164 288 Y CB -0.978 37.789 38.460 0.511 0.000 0.982 288 Y HN 0.240 nan 8.280 nan 0.000 0.515 289 K N -0.124 120.531 120.400 0.425 0.000 2.063 289 K HA -0.144 4.178 4.320 0.004 0.000 0.208 289 K C 2.408 179.032 176.600 0.041 0.000 1.048 289 K CA 1.299 57.727 56.287 0.235 0.000 0.928 289 K CB -0.386 32.255 32.500 0.235 0.000 0.713 289 K HN 0.267 nan 8.250 nan 0.000 0.442 290 A N 1.706 124.558 122.820 0.053 0.000 1.898 290 A HA -0.167 4.155 4.320 0.004 0.000 0.216 290 A C 1.734 179.287 177.584 -0.051 0.000 1.181 290 A CA 1.610 53.645 52.037 -0.003 0.000 0.620 290 A CB -0.436 18.571 19.000 0.012 0.000 0.819 290 A HN 0.221 nan 8.150 nan 0.000 0.442 291 N N -0.377 118.310 118.700 -0.022 0.000 2.188 291 N HA -0.134 4.608 4.740 0.004 0.000 0.184 291 N C 1.779 177.050 175.510 -0.399 0.000 1.018 291 N CA 1.412 54.401 53.050 -0.101 0.000 0.858 291 N CB -0.480 38.063 38.487 0.093 0.000 0.989 291 N HN 0.638 nan 8.380 nan 0.000 0.426 292 R N 1.386 121.540 120.500 -0.577 0.000 2.073 292 R HA -0.059 4.283 4.340 0.004 0.000 0.234 292 R C 2.054 178.075 176.300 -0.464 0.000 1.134 292 R CA 1.401 56.993 56.100 -0.846 0.000 0.952 292 R CB -0.042 29.774 30.300 -0.805 0.000 0.850 292 R HN 0.109 nan 8.270 nan 0.000 0.433 293 K N -0.010 120.211 120.400 -0.298 0.000 2.020 293 K HA -0.161 4.161 4.320 0.004 0.000 0.212 293 K C 0.606 177.105 176.600 -0.169 0.000 1.050 293 K CA 0.959 57.133 56.287 -0.187 0.000 0.929 293 K CB -0.232 32.197 32.500 -0.118 0.000 0.714 293 K HN -0.005 nan 8.250 nan 0.000 0.443 297 E N 1.292 121.439 120.200 -0.090 0.000 2.047 297 E HA -0.114 4.238 4.350 0.004 0.000 0.191 297 E C 1.935 178.507 176.600 -0.046 0.000 0.987 297 E CA 1.787 58.151 56.400 -0.060 0.000 0.799 297 E CB -0.335 29.331 29.700 -0.057 0.000 0.752 297 E HN 0.501 nan 8.360 nan 0.000 0.449 298 R N -0.812 119.653 120.500 -0.058 0.000 2.206 298 R HA 0.352 4.694 4.340 0.004 0.000 0.198 298 R C 2.609 178.903 176.300 -0.009 0.000 0.986 298 R CA 0.412 56.492 56.100 -0.034 0.000 1.029 298 R CB 0.037 30.313 30.300 -0.040 0.000 0.966 298 R HN 0.297 nan 8.270 nan 0.000 0.487 299 L N 1.204 122.404 121.223 -0.038 0.000 2.046 299 L HA -0.095 4.247 4.340 0.004 0.000 0.208 299 L C -0.739 176.211 176.870 0.133 0.000 1.077 299 L CA 1.468 56.325 54.840 0.029 0.000 0.747 299 L CB -1.240 40.747 42.059 -0.119 0.000 0.896 299 L HN 0.062 nan 8.230 nan 0.000 0.432 300 P HA -0.213 nan 4.420 nan 0.000 0.215 300 P C 1.657 178.972 177.300 0.024 0.000 1.157 300 P CA 2.227 65.354 63.100 0.044 0.000 0.868 300 P CB -0.066 31.643 31.700 0.016 0.000 0.788 301 K N 0.056 120.468 120.400 0.020 0.000 2.113 301 K HA -0.114 4.208 4.320 0.004 0.000 0.208 301 K C 2.149 178.760 176.600 0.019 0.000 1.047 301 K CA 2.084 58.378 56.287 0.012 0.000 0.928 301 K CB -1.980 30.526 32.500 0.011 0.000 0.716 301 K HN 0.270 nan 8.250 nan 0.000 0.446 302 A N -1.335 121.523 122.820 0.064 0.000 2.208 302 A HA 0.458 4.780 4.320 0.004 0.000 0.209 302 A C 2.040 179.568 177.584 -0.094 0.000 1.161 302 A CA 1.282 53.369 52.037 0.082 0.000 0.782 302 A CB -0.306 18.857 19.000 0.272 0.000 0.816 302 A HN 1.623 nan 8.150 nan 0.000 0.477 303 G N -2.190 106.521 108.800 -0.149 0.000 2.192 303 G HA2 -0.176 3.786 3.960 0.004 0.000 0.193 303 G HA3 -0.176 3.786 3.960 0.004 0.000 0.193 303 G C -0.066 174.574 174.900 -0.434 0.000 0.999 303 G CA -0.122 44.786 45.100 -0.320 0.000 0.659 303 G HN 0.357 nan 8.290 nan 0.000 0.503 304 F N 2.860 122.845 119.950 0.060 0.000 2.467 304 F HA 0.452 4.980 4.527 0.003 0.000 0.349 304 F C 1.691 177.507 175.800 0.025 0.000 1.182 304 F CA 0.348 58.389 58.000 0.068 0.000 1.279 304 F CB 0.890 39.927 39.000 0.062 0.000 1.626 304 F HN 0.102 nan 8.300 nan 0.000 0.596 305 T N -2.165 112.449 114.554 0.101 0.000 3.044 305 T HA 0.203 4.555 4.350 0.004 0.000 0.250 305 T C 0.848 175.586 174.700 0.063 0.000 1.081 305 T CA -0.121 62.014 62.100 0.059 0.000 1.040 305 T CB 0.049 68.926 68.868 0.014 0.000 0.962 305 T HN 0.277 nan 8.240 nan 0.000 0.506 306 R N 1.826 122.377 120.500 0.086 0.000 2.310 306 R HA 0.633 4.975 4.340 0.004 0.000 0.316 306 R C -0.753 175.604 176.300 0.095 0.000 1.004 306 R CA -0.532 55.613 56.100 0.074 0.000 0.900 306 R CB 1.053 31.386 30.300 0.056 0.000 1.152 306 R HN 0.555 nan 8.270 nan 0.000 0.513 307 I N -1.372 119.253 120.570 0.091 0.000 2.689 307 I HA 0.729 4.902 4.170 0.004 0.000 0.299 307 I C -0.105 176.078 176.117 0.110 0.000 1.059 307 I CA -1.221 60.144 61.300 0.108 0.000 1.055 307 I CB 2.122 40.186 38.000 0.106 0.000 1.243 307 I HN 0.397 nan 8.210 nan 0.000 0.425 308 A N 5.450 128.362 122.820 0.153 0.000 2.425 308 A HA 0.510 4.832 4.320 0.004 0.000 0.242 308 A C -2.307 175.342 177.584 0.109 0.000 1.077 308 A CA -1.175 50.949 52.037 0.144 0.000 0.781 308 A CB -0.659 18.457 19.000 0.193 0.000 1.020 308 A HN 0.659 nan 8.150 nan 0.000 0.494 309 P HA 0.167 nan 4.420 nan 0.000 0.270 309 P C -2.690 174.653 177.300 0.072 0.000 1.242 309 P CA -1.147 61.991 63.100 0.064 0.000 0.768 309 P CB 0.273 32.005 31.700 0.054 0.000 0.820 310 P HA 0.119 nan 4.420 nan 0.000 0.247 310 P C 0.074 177.446 177.300 0.120 0.000 1.756 310 P CA -0.044 63.118 63.100 0.104 0.000 1.117 310 P CB 0.288 32.066 31.700 0.129 0.000 1.869 311 D N 1.336 121.804 120.400 0.114 0.000 2.178 311 D HA -0.001 4.641 4.640 0.004 0.000 0.202 311 D C 1.388 177.826 176.300 0.230 0.000 0.974 311 D CA 1.420 55.501 54.000 0.133 0.000 0.841 311 D CB 0.187 41.031 40.800 0.073 0.000 0.953 311 D HN 0.433 nan 8.370 nan 0.000 0.478 312 G N -1.816 107.092 108.800 0.181 0.000 2.682 312 G HA2 0.552 4.514 3.960 0.004 0.000 0.303 312 G HA3 0.552 4.514 3.960 0.004 0.000 0.303 312 G C -0.711 174.172 174.900 -0.029 0.000 1.341 312 G CA 0.218 45.364 45.100 0.076 0.000 0.784 312 G HN 0.341 nan 8.290 nan 0.000 0.497 313 A N -1.364 121.299 122.820 -0.261 0.000 6.082 313 A HA 0.212 4.534 4.320 0.004 0.000 0.269 313 A C 0.186 177.381 177.584 -0.649 0.000 2.078 313 A CA 1.819 53.437 52.037 -0.698 0.000 0.711 313 A CB -1.514 16.833 19.000 -1.089 0.000 1.114 313 A HN 2.366 nan 8.150 nan 0.000 0.371 314 F N -3.256 116.090 119.950 -1.005 0.000 2.619 314 F HA 0.732 5.261 4.527 0.004 0.000 0.382 314 F C -0.672 174.175 175.800 -1.587 0.000 1.466 314 F CA -1.119 55.957 58.000 -1.540 0.000 1.137 314 F CB -0.564 37.575 39.000 -1.434 0.000 1.205 314 F HN 0.477 nan 8.300 nan 0.000 0.525 315 Y N -0.435 119.645 120.300 -0.366 0.000 2.536 315 Y HA 0.765 5.317 4.550 0.004 0.000 0.347 315 Y C -0.477 175.515 175.900 0.153 0.000 1.000 315 Y CA -2.280 55.772 58.100 -0.081 0.000 1.051 315 Y CB 2.342 40.703 38.460 -0.164 0.000 1.259 315 Y HN -0.049 nan 8.280 nan 0.000 0.468 316 V N 2.659 122.830 119.914 0.428 0.000 2.531 316 V HA 0.279 4.401 4.120 0.004 0.000 0.301 316 V C -1.550 174.776 176.094 0.386 0.000 1.034 316 V CA -1.064 61.450 62.300 0.357 0.000 0.865 316 V CB 1.623 33.603 31.823 0.262 0.000 0.995 316 V HN 0.631 nan 8.190 nan 0.000 0.424 317 Y N 4.113 124.490 120.300 0.129 0.000 2.342 317 Y HA 0.759 5.311 4.550 0.004 0.000 0.338 317 Y C 0.134 176.110 175.900 0.126 0.000 0.965 317 Y CA -0.781 57.355 58.100 0.060 0.000 1.159 317 Y CB 1.342 39.777 38.460 -0.042 0.000 1.157 317 Y HN 0.751 nan 8.280 nan 0.000 0.486 318 A N 4.891 127.618 122.820 -0.156 0.000 2.342 318 A HA 0.416 4.738 4.320 0.004 0.000 0.323 318 A C -1.223 176.279 177.584 -0.137 0.000 1.125 318 A CA -0.803 51.241 52.037 0.012 0.000 0.785 318 A CB 0.740 19.936 19.000 0.327 0.000 1.221 318 A HN 0.672 nan 8.150 nan 0.000 0.463 319 D N 2.238 122.618 120.400 -0.032 0.000 2.316 319 D HA 0.284 4.927 4.640 0.004 0.000 0.245 319 D C 0.591 176.934 176.300 0.072 0.000 1.171 319 D CA 0.062 54.049 54.000 -0.021 0.000 0.856 319 D CB 1.282 42.084 40.800 0.002 0.000 1.090 319 D HN 0.520 nan 8.370 nan 0.000 0.476 320 V N 1.724 121.687 119.914 0.081 0.000 3.085 320 V HA 0.138 4.260 4.120 0.004 0.000 0.345 320 V C 1.466 177.559 176.094 -0.001 0.000 1.397 320 V CA 0.373 62.748 62.300 0.124 0.000 1.165 320 V CB -0.403 31.613 31.823 0.321 0.000 1.153 320 V HN 0.456 nan 8.190 nan 0.000 0.495 321 S N 1.305 117.000 115.700 -0.008 0.000 2.474 321 S HA -0.212 4.261 4.470 0.004 0.000 0.235 321 S C 1.532 176.094 174.600 -0.062 0.000 0.997 321 S CA 1.315 59.494 58.200 -0.034 0.000 0.949 321 S CB -0.562 62.630 63.200 -0.014 0.000 0.766 321 S HN 0.830 nan 8.310 nan 0.000 0.517 322 D N 1.665 122.026 120.400 -0.065 0.000 2.317 322 D HA -0.031 4.611 4.640 0.004 0.000 0.211 322 D C 1.689 177.907 176.300 -0.138 0.000 0.966 322 D CA 0.486 54.436 54.000 -0.084 0.000 0.876 322 D CB -0.316 40.443 40.800 -0.069 0.000 0.927 322 D HN 0.505 nan 8.370 nan 0.000 0.519 323 L N -1.089 120.013 121.223 -0.201 0.000 2.575 323 L HA 0.232 4.574 4.340 0.004 0.000 0.228 323 L C 0.958 177.539 176.870 -0.482 0.000 1.075 323 L CA 0.156 54.787 54.840 -0.349 0.000 0.867 323 L CB 0.617 42.414 42.059 -0.437 0.000 1.097 323 L HN -0.013 nan 8.230 nan 0.000 0.485 324 T N -1.232 113.095 114.554 -0.379 0.000 2.840 324 T HA 0.181 4.533 4.350 0.004 0.000 0.317 324 T C -1.055 173.561 174.700 -0.140 0.000 1.401 324 T CA -0.461 61.449 62.100 -0.317 0.000 1.028 324 T CB 1.655 70.245 68.868 -0.463 0.000 1.317 324 T HN 0.203 nan 8.240 nan 0.000 0.495 325 D N 0.963 121.314 120.400 -0.081 0.000 2.360 325 D HA 0.237 4.879 4.640 0.004 0.000 0.210 325 D C 0.047 176.345 176.300 -0.003 0.000 1.047 325 D CA 0.138 54.117 54.000 -0.034 0.000 0.854 325 D CB 0.414 41.199 40.800 -0.024 0.000 0.936 325 D HN 0.416 nan 8.370 nan 0.000 0.514 326 D N 0.043 120.452 120.400 0.014 0.000 2.319 326 D HA 0.057 4.700 4.640 0.004 0.000 0.237 326 D C 0.817 177.182 176.300 0.109 0.000 1.353 326 D CA -0.237 53.794 54.000 0.051 0.000 0.992 326 D CB 1.219 42.046 40.800 0.046 0.000 1.368 326 D HN -0.120 nan 8.370 nan 0.000 0.564 327 S N 3.073 118.845 115.700 0.120 0.000 2.442 327 S HA -0.198 4.274 4.470 0.004 0.000 0.236 327 S C 1.845 176.532 174.600 0.146 0.000 1.007 327 S CA 0.668 58.982 58.200 0.189 0.000 0.965 327 S CB 0.021 63.303 63.200 0.137 0.000 0.773 327 S HN 0.511 nan 8.310 nan 0.000 0.504 328 R N 1.461 122.016 120.500 0.092 0.000 2.062 328 R HA 0.045 4.387 4.340 0.004 0.000 0.231 328 R C 2.547 178.891 176.300 0.073 0.000 1.136 328 R CA 1.282 57.417 56.100 0.057 0.000 0.948 328 R CB -0.806 29.517 30.300 0.037 0.000 0.845 328 R HN 0.493 nan 8.270 nan 0.000 0.430 329 A N 0.397 123.276 122.820 0.099 0.000 1.933 329 A HA -0.183 4.140 4.320 0.004 0.000 0.218 329 A C 1.963 179.661 177.584 0.190 0.000 1.175 329 A CA 1.150 53.256 52.037 0.115 0.000 0.628 329 A CB -0.742 18.320 19.000 0.102 0.000 0.814 329 A HN 0.501 nan 8.150 nan 0.000 0.444 330 F N 1.056 121.033 119.950 0.045 0.000 2.146 330 F HA -0.030 4.499 4.527 0.004 0.000 0.298 330 F C 2.530 178.352 175.800 0.036 0.000 1.096 330 F CA 0.706 58.751 58.000 0.075 0.000 1.275 330 F CB -0.790 38.268 39.000 0.095 0.000 1.008 330 F HN 0.251 nan 8.300 nan 0.000 0.480 331 A N 0.256 123.052 122.820 -0.040 0.000 1.902 331 A HA -0.036 4.286 4.320 0.004 0.000 0.217 331 A C 2.457 179.949 177.584 -0.153 0.000 1.181 331 A CA 1.851 53.773 52.037 -0.192 0.000 0.623 331 A CB -1.502 17.425 19.000 -0.120 0.000 0.818 331 A HN 0.447 nan 8.150 nan 0.000 0.443 332 A N -0.336 122.451 122.820 -0.055 0.000 1.933 332 A HA -0.180 4.142 4.320 0.004 0.000 0.218 332 A C 2.058 179.610 177.584 -0.054 0.000 1.175 332 A CA 1.779 53.791 52.037 -0.042 0.000 0.628 332 A CB -0.478 18.523 19.000 0.003 0.000 0.814 332 A HN 0.702 nan 8.150 nan 0.000 0.444 333 E N -0.155 120.035 120.200 -0.016 0.000 2.072 333 E HA -0.133 4.219 4.350 0.004 0.000 0.190 333 E C 1.873 178.351 176.600 -0.203 0.000 0.982 333 E CA 1.011 57.423 56.400 0.021 0.000 0.803 333 E CB -0.214 29.623 29.700 0.229 0.000 0.755 333 E HN 0.645 nan 8.360 nan 0.000 0.453 334 I N 0.901 121.213 120.570 -0.429 0.000 2.163 334 I HA -0.269 3.903 4.170 0.004 0.000 0.243 334 I C 2.554 178.381 176.117 -0.483 0.000 1.085 334 I CA 0.564 61.394 61.300 -0.783 0.000 1.347 334 I CB -0.236 37.335 38.000 -0.714 0.000 1.044 334 I HN 0.244 nan 8.210 nan 0.000 0.408 335 L N 1.039 122.082 121.223 -0.299 0.000 1.989 335 L HA -0.262 4.080 4.340 0.004 0.000 0.211 335 L C 2.539 179.317 176.870 -0.153 0.000 1.071 335 L CA 2.122 56.842 54.840 -0.201 0.000 0.749 335 L CB -0.784 41.188 42.059 -0.144 0.000 0.890 335 L HN 0.318 nan 8.230 nan 0.000 0.431 336 E N -0.588 119.543 120.200 -0.115 0.000 2.051 336 E HA -0.259 4.093 4.350 0.004 0.000 0.192 336 E C 2.084 178.656 176.600 -0.047 0.000 0.991 336 E CA 2.114 58.480 56.400 -0.056 0.000 0.799 336 E CB -0.023 29.667 29.700 -0.016 0.000 0.748 336 E HN 0.500 nan 8.360 nan 0.000 0.449 337 K N 0.032 120.390 120.400 -0.071 0.000 2.244 337 K HA 0.344 4.666 4.320 0.004 0.000 0.200 337 K C 1.830 178.419 176.600 -0.017 0.000 1.052 337 K CA 0.758 57.057 56.287 0.019 0.000 0.980 337 K CB -0.244 32.381 32.500 0.209 0.000 0.838 337 K HN 0.275 nan 8.250 nan 0.000 0.481 338 A N -0.573 122.118 122.820 -0.216 0.000 2.169 338 A HA 0.466 4.788 4.320 0.004 0.000 0.210 338 A C 1.962 179.477 177.584 -0.114 0.000 1.168 338 A CA 1.122 53.060 52.037 -0.166 0.000 0.813 338 A CB -0.329 18.463 19.000 -0.346 0.000 0.861 338 A HN 1.512 nan 8.150 nan 0.000 0.481 339 G N -0.914 107.808 108.800 -0.131 0.000 2.221 339 G HA2 -0.149 3.813 3.960 0.004 0.000 0.265 339 G HA3 -0.149 3.813 3.960 0.004 0.000 0.265 339 G C -0.053 174.768 174.900 -0.131 0.000 1.041 339 G CA 0.393 45.429 45.100 -0.107 0.000 0.807 339 G HN 0.961 nan 8.290 nan 0.000 0.502 340 V N -0.171 119.642 119.914 -0.169 0.000 2.588 340 V HA 0.826 4.949 4.120 0.004 0.000 0.304 340 V C 0.439 176.416 176.094 -0.195 0.000 1.042 340 V CA -0.464 61.740 62.300 -0.160 0.000 0.877 340 V CB 1.904 33.661 31.823 -0.110 0.000 0.996 340 V HN 1.166 nan 8.190 nan 0.000 0.425 341 A N 4.738 127.439 122.820 -0.198 0.000 2.260 341 A HA 0.868 5.190 4.320 0.004 0.000 0.308 341 A C -0.338 177.167 177.584 -0.133 0.000 1.254 341 A CA -0.382 51.547 52.037 -0.180 0.000 0.874 341 A CB 1.050 19.925 19.000 -0.209 0.000 1.153 341 A HN 1.450 nan 8.150 nan 0.000 0.527 342 V N -0.007 119.802 119.914 -0.176 0.000 3.141 342 V HA 0.873 4.995 4.120 0.004 0.000 0.312 342 V C -0.310 175.677 176.094 -0.178 0.000 1.157 342 V CA -0.621 61.536 62.300 -0.239 0.000 1.041 342 V CB 1.675 33.202 31.823 -0.492 0.000 1.071 342 V HN 0.666 nan 8.190 nan 0.000 0.441 343 T N 3.474 117.935 114.554 -0.154 0.000 2.779 343 T HA 0.596 4.948 4.350 0.004 0.000 0.280 343 T C -2.774 171.925 174.700 -0.002 0.000 0.987 343 T CA -1.040 61.044 62.100 -0.027 0.000 0.966 343 T CB 1.417 70.355 68.868 0.117 0.000 0.933 343 T HN 0.733 nan 8.240 nan 0.000 0.442 344 P HA 0.168 nan 4.420 nan 0.000 0.269 344 P C 1.107 178.488 177.300 0.135 0.000 1.215 344 P CA -0.160 62.962 63.100 0.037 0.000 0.780 344 P CB 0.446 32.154 31.700 0.015 0.000 0.898 345 G N 1.433 110.346 108.800 0.187 0.000 2.598 345 G HA2 -0.155 3.807 3.960 0.004 0.000 0.215 345 G HA3 -0.155 3.807 3.960 0.004 0.000 0.215 345 G C 1.304 176.339 174.900 0.224 0.000 1.131 345 G CA 0.112 45.438 45.100 0.377 0.000 0.785 345 G HN 0.397 nan 8.290 nan 0.000 0.539 346 L N 0.440 121.695 121.223 0.053 0.000 2.043 346 L HA -0.140 4.202 4.340 0.004 0.000 0.212 346 L C 2.398 179.188 176.870 -0.132 0.000 1.075 346 L CA 1.311 56.142 54.840 -0.015 0.000 0.752 346 L CB -0.281 41.765 42.059 -0.022 0.000 0.891 346 L HN 0.115 nan 8.230 nan 0.000 0.432 347 D N -0.448 119.738 120.400 -0.355 0.000 2.178 347 D HA -0.166 4.477 4.640 0.004 0.000 0.201 347 D C 1.965 177.871 176.300 -0.657 0.000 0.980 347 D CA 1.439 55.077 54.000 -0.605 0.000 0.842 347 D CB -0.036 40.155 40.800 -1.015 0.000 0.948 347 D HN 0.318 nan 8.370 nan 0.000 0.472 348 F N -0.004 119.886 119.950 -0.101 0.000 2.446 348 F HA 0.130 4.659 4.527 0.003 0.000 0.292 348 F C 0.882 176.645 175.800 -0.061 0.000 1.096 348 F CA 0.054 57.981 58.000 -0.121 0.000 1.438 348 F CB 0.383 39.291 39.000 -0.153 0.000 1.107 348 F HN -0.255 nan 8.300 nan 0.000 0.546 349 D N -0.422 120.059 120.400 0.134 0.000 2.328 349 D HA 0.225 4.867 4.640 0.004 0.000 0.243 349 D C -2.397 173.946 176.300 0.072 0.000 1.324 349 D CA -1.944 52.124 54.000 0.113 0.000 0.966 349 D CB 1.390 42.294 40.800 0.175 0.000 1.324 349 D HN -0.153 nan 8.370 nan 0.000 0.549 350 P HA -0.066 nan 4.420 nan 0.000 0.219 350 P C 1.096 178.412 177.300 0.028 0.000 1.146 350 P CA 1.433 64.542 63.100 0.016 0.000 0.808 350 P CB 0.479 32.180 31.700 0.002 0.000 0.779 351 E N 0.193 120.415 120.200 0.037 0.000 2.140 351 E HA -0.035 4.317 4.350 0.004 0.000 0.191 351 E C 1.892 178.520 176.600 0.046 0.000 0.973 351 E CA 0.822 57.243 56.400 0.036 0.000 0.829 351 E CB -0.816 28.905 29.700 0.034 0.000 0.781 351 E HN 0.300 nan 8.360 nan 0.000 0.466 352 R N -0.964 119.576 120.500 0.067 0.000 2.476 352 R HA 0.212 4.555 4.340 0.004 0.000 0.276 352 R C 2.282 178.638 176.300 0.093 0.000 0.941 352 R CA 0.415 56.561 56.100 0.076 0.000 1.088 352 R CB 0.884 31.238 30.300 0.091 0.000 1.216 352 R HN 0.333 nan 8.270 nan 0.000 0.533 353 G N 0.829 109.692 108.800 0.105 0.000 2.598 353 G HA2 -0.173 3.790 3.960 0.004 0.000 0.215 353 G HA3 -0.173 3.790 3.960 0.004 0.000 0.215 353 G C 1.412 176.365 174.900 0.088 0.000 1.131 353 G CA 0.665 45.843 45.100 0.131 0.000 0.785 353 G HN 0.309 nan 8.290 nan 0.000 0.539 354 A N 0.483 123.340 122.820 0.062 0.000 2.070 354 A HA 0.249 4.571 4.320 0.004 0.000 0.220 354 A C 2.304 179.919 177.584 0.050 0.000 1.159 354 A CA 1.630 53.698 52.037 0.051 0.000 0.656 354 A CB -0.258 18.764 19.000 0.036 0.000 0.800 354 A HN 0.469 nan 8.150 nan 0.000 0.453 355 G N -0.846 107.980 108.800 0.043 0.000 3.337 355 G HA2 0.388 4.350 3.960 0.004 0.000 0.246 355 G HA3 0.388 4.350 3.960 0.004 0.000 0.246 355 G C 0.437 175.345 174.900 0.014 0.000 1.131 355 G CA 0.767 45.883 45.100 0.028 0.000 0.773 355 G HN 0.675 nan 8.290 nan 0.000 0.544 356 T N -2.156 112.402 114.554 0.007 0.000 2.901 356 T HA 0.769 5.122 4.350 0.004 0.000 0.293 356 T C -0.952 173.712 174.700 -0.059 0.000 1.084 356 T CA -0.809 61.221 62.100 -0.116 0.000 1.008 356 T CB 2.514 71.181 68.868 -0.335 0.000 1.170 356 T HN -0.076 nan 8.240 nan 0.000 0.509 357 L N 0.488 121.611 121.223 -0.166 0.000 2.409 357 L HA 0.658 5.000 4.340 0.004 0.000 0.262 357 L C -0.311 176.437 176.870 -0.203 0.000 0.992 357 L CA -1.092 53.647 54.840 -0.168 0.000 0.817 357 L CB 2.639 44.523 42.059 -0.292 0.000 1.350 357 L HN 0.690 nan 8.230 nan 0.000 0.411 358 R N 1.534 121.944 120.500 -0.149 0.000 2.387 358 R HA 0.570 4.912 4.340 0.004 0.000 0.314 358 R C -1.658 174.499 176.300 -0.238 0.000 0.958 358 R CA -0.468 55.581 56.100 -0.086 0.000 0.846 358 R CB 1.158 31.367 30.300 -0.153 0.000 1.147 358 R HN 0.328 nan 8.270 nan 0.000 0.447 359 F N 1.127 121.107 119.950 0.051 0.000 2.422 359 F HA 0.337 4.866 4.527 0.004 0.000 0.333 359 F C 0.758 176.671 175.800 0.189 0.000 1.095 359 F CA -0.423 57.617 58.000 0.066 0.000 1.038 359 F CB 2.100 41.111 39.000 0.019 0.000 1.156 359 F HN 0.321 nan 8.300 nan 0.000 0.483 360 S N 2.151 118.060 115.700 0.348 0.000 2.472 360 S HA 0.405 4.877 4.470 0.004 0.000 0.303 360 S C -0.544 174.149 174.600 0.156 0.000 1.099 360 S CA -0.547 57.800 58.200 0.246 0.000 1.077 360 S CB 0.365 63.699 63.200 0.223 0.000 1.031 360 S HN 0.575 nan 8.310 nan 0.000 0.487 361 Y N 2.461 122.787 120.300 0.044 0.000 2.734 361 Y HA 0.674 5.226 4.550 0.004 0.000 0.278 361 Y C 0.978 176.837 175.900 -0.069 0.000 1.108 361 Y CA -0.544 57.560 58.100 0.007 0.000 1.211 361 Y CB -0.414 38.064 38.460 0.030 0.000 1.182 361 Y HN 0.602 nan 8.280 nan 0.000 0.547 362 A N 0.422 123.037 122.820 -0.341 0.000 2.208 362 A HA 0.166 4.488 4.320 0.004 0.000 0.209 362 A C 1.393 178.935 177.584 -0.071 0.000 1.161 362 A CA -0.031 51.696 52.037 -0.517 0.000 0.782 362 A CB -0.116 18.110 19.000 -1.289 0.000 0.816 362 A HN 0.273 nan 8.150 nan 0.000 0.477 363 R N -0.529 119.975 120.500 0.007 0.000 2.531 363 R HA 0.559 4.901 4.340 0.004 0.000 0.260 363 R C 0.598 176.943 176.300 0.075 0.000 1.144 363 R CA 0.191 56.318 56.100 0.045 0.000 1.171 363 R CB -0.062 30.271 30.300 0.054 0.000 1.199 363 R HN 0.226 nan 8.270 nan 0.000 0.594 364 A N 0.251 123.101 122.820 0.049 0.000 2.507 364 A HA 0.030 4.352 4.320 0.004 0.000 0.235 364 A C 1.178 178.791 177.584 0.047 0.000 1.070 364 A CA 0.258 52.318 52.037 0.038 0.000 0.768 364 A CB -0.036 18.979 19.000 0.024 0.000 1.011 364 A HN 0.696 nan 8.150 nan 0.000 0.502 365 T N 1.944 116.520 114.554 0.037 0.000 2.788 365 T HA -0.108 4.244 4.350 0.004 0.000 0.268 365 T C 2.179 176.893 174.700 0.023 0.000 1.044 365 T CA 1.921 64.040 62.100 0.032 0.000 1.139 365 T CB -0.375 68.504 68.868 0.019 0.000 0.867 365 T HN 0.903 nan 8.240 nan 0.000 0.454 366 A N 1.837 124.669 122.820 0.020 0.000 1.933 366 A HA -0.160 4.162 4.320 0.004 0.000 0.218 366 A C 2.059 179.657 177.584 0.024 0.000 1.175 366 A CA 1.880 53.927 52.037 0.018 0.000 0.628 366 A CB -0.663 18.347 19.000 0.016 0.000 0.814 366 A HN 0.368 nan 8.150 nan 0.000 0.444 367 D N -0.153 120.266 120.400 0.032 0.000 2.117 367 D HA -0.117 4.525 4.640 0.004 0.000 0.197 367 D C 1.763 178.087 176.300 0.040 0.000 0.987 367 D CA 0.964 54.989 54.000 0.040 0.000 0.829 367 D CB -0.190 40.642 40.800 0.054 0.000 0.961 367 D HN 0.321 nan 8.370 nan 0.000 0.460 368 I N 1.211 121.807 120.570 0.043 0.000 2.202 368 I HA -0.167 4.005 4.170 0.004 0.000 0.242 368 I C 2.132 178.256 176.117 0.011 0.000 1.091 368 I CA 1.051 62.373 61.300 0.036 0.000 1.368 368 I CB -1.133 36.892 38.000 0.042 0.000 1.058 368 I HN 0.121 nan 8.210 nan 0.000 0.410 369 E N 0.311 120.515 120.200 0.008 0.000 2.049 369 E HA -0.304 4.048 4.350 0.004 0.000 0.198 369 E C 2.083 178.688 176.600 0.009 0.000 1.007 369 E CA 1.730 58.131 56.400 0.002 0.000 0.809 369 E CB -0.128 29.573 29.700 0.003 0.000 0.749 369 E HN 0.389 nan 8.360 nan 0.000 0.450 370 E N 0.322 120.531 120.200 0.015 0.000 2.085 370 E HA -0.147 4.205 4.350 0.004 0.000 0.194 370 E C 2.021 178.633 176.600 0.019 0.000 0.994 370 E CA 1.587 57.998 56.400 0.018 0.000 0.801 370 E CB -0.586 29.125 29.700 0.019 0.000 0.743 370 E HN 0.268 nan 8.360 nan 0.000 0.453 371 G N 0.520 109.331 108.800 0.019 0.000 2.418 371 G HA2 -0.233 3.730 3.960 0.004 0.000 0.217 371 G HA3 -0.233 3.730 3.960 0.004 0.000 0.217 371 G C 1.596 176.509 174.900 0.022 0.000 1.158 371 G CA 0.967 46.079 45.100 0.019 0.000 0.771 371 G HN 0.309 nan 8.290 nan 0.000 0.545 372 L N 0.394 121.623 121.223 0.009 0.000 2.093 372 L HA -0.040 4.302 4.340 0.004 0.000 0.208 372 L C 2.490 179.383 176.870 0.038 0.000 1.085 372 L CA 0.998 55.843 54.840 0.008 0.000 0.755 372 L CB -0.349 41.698 42.059 -0.020 0.000 0.904 372 L HN 0.081 nan 8.230 nan 0.000 0.435 373 D N 0.096 120.516 120.400 0.033 0.000 2.117 373 D HA -0.149 4.493 4.640 0.004 0.000 0.197 373 D C 2.361 178.699 176.300 0.063 0.000 0.987 373 D CA 1.116 55.141 54.000 0.042 0.000 0.829 373 D CB -0.098 40.720 40.800 0.031 0.000 0.961 373 D HN 0.242 nan 8.370 nan 0.000 0.460 374 R N 0.070 120.605 120.500 0.059 0.000 2.081 374 R HA -0.017 4.325 4.340 0.004 0.000 0.235 374 R C 2.570 178.949 176.300 0.131 0.000 1.131 374 R CA 0.558 56.701 56.100 0.072 0.000 0.960 374 R CB -0.370 29.949 30.300 0.032 0.000 0.856 374 R HN 0.226 nan 8.270 nan 0.000 0.436 375 L N 0.790 122.095 121.223 0.137 0.000 2.027 375 L HA -0.173 4.169 4.340 0.004 0.000 0.206 375 L C 2.423 179.472 176.870 0.298 0.000 1.074 375 L CA 1.410 56.398 54.840 0.247 0.000 0.745 375 L CB -0.425 41.767 42.059 0.221 0.000 0.898 375 L HN 0.230 nan 8.230 nan 0.000 0.433 376 E N 0.124 120.437 120.200 0.189 0.000 2.070 376 E HA -0.284 4.068 4.350 0.004 0.000 0.197 376 E C 2.238 178.912 176.600 0.124 0.000 1.004 376 E CA 1.429 57.913 56.400 0.139 0.000 0.805 376 E CB -0.212 29.539 29.700 0.085 0.000 0.744 376 E HN 0.524 nan 8.360 nan 0.000 0.451 377 A N 1.364 124.260 122.820 0.127 0.000 1.933 377 A HA -0.127 4.195 4.320 0.004 0.000 0.218 377 A C 1.235 178.902 177.584 0.139 0.000 1.175 377 A CA 0.600 52.702 52.037 0.108 0.000 0.628 377 A CB -0.579 18.480 19.000 0.098 0.000 0.814 377 A HN 0.265 nan 8.150 nan 0.000 0.444 381 A N 1.128 123.895 122.820 -0.088 0.000 2.119 381 A HA 0.122 4.444 4.320 0.004 0.000 0.217 381 A C 1.340 178.842 177.584 -0.138 0.000 1.153 381 A CA 0.715 52.702 52.037 -0.083 0.000 0.692 381 A CB -0.346 18.631 19.000 -0.038 0.000 0.799 381 A HN 0.253 nan 8.150 nan 0.000 0.458 382 R N 0.000 120.350 120.500 -0.251 0.000 2.786 382 R HA 0.000 4.342 4.340 0.004 0.000 0.208 382 R CA 0.000 55.935 56.100 -0.275 0.000 0.921 382 R CB 0.000 30.004 30.300 -0.493 0.000 0.687 382 R HN 0.000 nan 8.270 nan 0.000 0.535