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 1qfz_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVTTEAPAKV VKHSKKQDEN IVVNKFKPKE PYVGRCLLNT KITGDDAPGE DATA SEQUENCE TWHMVFSTEG EVPYREGQSI GIVPDGIDKN GKPHKLRLYS IASSAIGDFG DATA SEQUENCE DSKTVSLCVK RLVYTNDAGE VVKGVCSNFL CDLKPGSEVK ITGPVGKEML DATA SEQUENCE MPKDPNATVI MLGTGTGIAP FRSFLWKMFF EKHEDYQFNG LAWLFLGVPT DATA SEQUENCE SSSLLYKEEF EKMKEKAPEN FRLDFAVSRE QVNDKGEKMY IQTRMAQYAE DATA SEQUENCE ELWELLKKDN TFVYMCGLKG MEKGIDDIMV SLAAKDGIDW IEYKRTLKKA DATA SEQUENCE EQWNVEVS 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.001 176.000 0.002 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 1 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 2 V N 0.755 120.670 119.914 0.002 0.000 3.528 2 V HA 0.133 3.932 4.120 -0.536 0.000 0.294 2 V C 0.448 176.543 176.094 0.002 0.000 1.404 2 V CA 1.523 63.824 62.300 0.002 0.000 1.065 2 V CB 1.038 32.862 31.823 0.001 0.000 0.904 2 V HN 0.726 nan 8.190 nan 0.000 0.435 3 T N -2.819 111.736 114.554 0.002 0.000 2.924 3 T HA 0.682 4.711 4.350 -0.536 0.000 0.291 3 T C -0.427 174.275 174.700 0.003 0.000 1.045 3 T CA -0.524 61.577 62.100 0.002 0.000 1.015 3 T CB 2.449 71.318 68.868 0.002 0.000 1.103 3 T HN 0.029 nan 8.240 nan 0.000 0.496 4 T N 0.082 114.637 114.554 0.003 0.000 2.885 4 T HA 0.457 4.485 4.350 -0.536 0.000 0.322 4 T C -1.913 172.790 174.700 0.004 0.000 1.387 4 T CA -0.592 61.510 62.100 0.003 0.000 1.041 4 T CB 1.986 70.856 68.868 0.003 0.000 1.287 4 T HN 0.979 nan 8.240 nan 0.000 0.491 5 E N 2.785 122.988 120.200 0.004 0.000 2.042 5 E HA 0.662 4.691 4.350 -0.536 0.000 0.260 5 E C 0.089 176.692 176.600 0.005 0.000 0.975 5 E CA -0.658 55.745 56.400 0.005 0.000 0.799 5 E CB 0.343 30.046 29.700 0.005 0.000 1.131 5 E HN 0.812 nan 8.360 nan 0.000 0.423 6 A N 5.306 128.129 122.820 0.005 0.000 2.566 6 A HA 0.169 4.168 4.320 -0.536 0.000 0.245 6 A C -1.889 175.699 177.584 0.006 0.000 1.056 6 A CA -0.830 51.210 52.037 0.005 0.000 0.757 6 A CB -0.419 18.583 19.000 0.004 0.000 0.979 6 A HN 0.622 nan 8.150 nan 0.000 0.508 7 P HA 0.218 nan 4.420 nan 0.000 0.262 7 P C 0.007 177.312 177.300 0.008 0.000 1.182 7 P CA 0.647 63.751 63.100 0.007 0.000 0.761 7 P CB 0.545 32.249 31.700 0.006 0.000 0.795 8 A N 3.594 126.419 122.820 0.009 0.000 2.477 8 A HA 0.141 4.139 4.320 -0.536 0.000 0.246 8 A C 0.534 178.125 177.584 0.012 0.000 1.078 8 A CA -0.269 51.774 52.037 0.011 0.000 0.770 8 A CB -0.106 18.902 19.000 0.014 0.000 1.011 8 A HN 0.545 nan 8.150 nan 0.000 0.494 9 K N 2.421 122.828 120.400 0.012 0.000 2.382 9 K HA 0.276 4.275 4.320 -0.536 0.000 0.275 9 K C -0.225 176.384 176.600 0.016 0.000 1.009 9 K CA -0.328 55.967 56.287 0.012 0.000 0.970 9 K CB 0.618 33.125 32.500 0.012 0.000 0.934 9 K HN 0.483 nan 8.250 nan 0.000 0.479 10 V N 5.317 125.240 119.914 0.016 0.000 2.572 10 V HA 0.204 4.002 4.120 -0.536 0.000 0.291 10 V C -0.753 175.355 176.094 0.024 0.000 1.039 10 V CA 0.020 62.332 62.300 0.019 0.000 1.055 10 V CB 1.009 32.841 31.823 0.016 0.000 0.969 10 V HN 0.573 nan 8.190 nan 0.000 0.482 11 V N 6.445 126.378 119.914 0.032 0.000 2.888 11 V HA 0.379 4.178 4.120 -0.536 0.000 0.309 11 V C -0.217 175.910 176.094 0.056 0.000 1.114 11 V CA -1.184 61.138 62.300 0.038 0.000 0.940 11 V CB 2.157 34.000 31.823 0.034 0.000 1.021 11 V HN 0.933 nan 8.190 nan 0.000 0.426 12 K N 3.332 123.765 120.400 0.056 0.000 2.350 12 K HA 0.171 4.169 4.320 -0.536 0.000 0.279 12 K C 0.124 176.788 176.600 0.106 0.000 1.027 12 K CA -0.265 56.069 56.287 0.079 0.000 0.969 12 K CB 0.380 32.916 32.500 0.060 0.000 0.954 12 K HN 0.881 nan 8.250 nan 0.000 0.474 13 H N 2.257 121.344 119.070 0.029 0.000 2.722 13 H HA 0.075 4.310 4.556 -0.534 0.000 0.328 13 H C -1.176 174.180 175.328 0.047 0.000 1.067 13 H CA 0.333 56.402 56.048 0.035 0.000 1.447 13 H CB 1.126 30.909 29.762 0.035 0.000 1.469 13 H HN 0.516 nan 8.280 nan 0.000 0.544 14 S N 3.622 119.121 115.700 -0.335 0.000 2.500 14 S HA 0.250 4.399 4.470 -0.536 0.000 0.301 14 S C 0.375 174.829 174.600 -0.242 0.000 1.092 14 S CA -0.860 57.229 58.200 -0.186 0.000 1.030 14 S CB 1.035 64.191 63.200 -0.074 0.000 1.031 14 S HN 0.792 nan 8.310 nan 0.000 0.483 15 K N 2.099 122.469 120.400 -0.050 0.000 2.404 15 K HA 0.188 4.187 4.320 -0.536 0.000 0.194 15 K C -0.001 176.585 176.600 -0.024 0.000 1.023 15 K CA 0.330 56.635 56.287 0.029 0.000 1.094 15 K CB 0.234 32.903 32.500 0.281 0.000 0.841 15 K HN 0.343 nan 8.250 nan 0.000 0.523 16 K N 1.234 121.619 120.400 -0.026 0.000 2.098 16 K HA 0.170 4.169 4.320 -0.536 0.000 0.258 16 K C -0.367 176.185 176.600 -0.080 0.000 0.973 16 K CA -0.360 55.892 56.287 -0.058 0.000 0.898 16 K CB 1.116 33.628 32.500 0.020 0.000 1.057 16 K HN -0.033 nan 8.250 nan 0.000 0.447 17 Q N 2.516 122.242 119.800 -0.123 0.000 2.736 17 Q HA -0.049 3.969 4.340 -0.536 0.000 0.234 17 Q C -0.396 175.550 176.000 -0.090 0.000 1.354 17 Q CA 0.146 55.871 55.803 -0.130 0.000 0.891 17 Q CB -0.191 28.416 28.738 -0.219 0.000 1.665 17 Q HN 0.495 nan 8.270 nan 0.000 0.563 18 D N -0.792 119.572 120.400 -0.060 0.000 2.431 18 D HA -0.016 4.302 4.640 -0.536 0.000 0.213 18 D C -0.019 176.261 176.300 -0.033 0.000 1.130 18 D CA -0.268 53.710 54.000 -0.037 0.000 0.834 18 D CB 0.332 41.119 40.800 -0.021 0.000 0.985 18 D HN 0.122 nan 8.370 nan 0.000 0.504 19 E N 1.509 121.685 120.200 -0.040 0.000 2.328 19 E HA 0.146 4.175 4.350 -0.536 0.000 0.265 19 E C -0.026 176.557 176.600 -0.028 0.000 1.057 19 E CA 0.113 56.495 56.400 -0.030 0.000 0.916 19 E CB -0.180 29.504 29.700 -0.028 0.000 0.993 19 E HN 0.020 nan 8.360 nan 0.000 0.446 20 N N 2.494 121.181 118.700 -0.021 0.000 2.776 20 N HA -0.253 4.166 4.740 -0.536 0.000 0.249 20 N C -0.185 175.313 175.510 -0.020 0.000 1.111 20 N CA 0.600 53.638 53.050 -0.019 0.000 0.711 20 N CB -1.774 36.700 38.487 -0.021 0.000 1.065 20 N HN 0.599 nan 8.380 nan 0.000 0.556 21 I N 0.125 120.685 120.570 -0.016 0.000 2.779 21 I HA 0.128 3.976 4.170 -0.536 0.000 0.285 21 I C 0.005 176.121 176.117 -0.001 0.000 1.134 21 I CA -0.226 61.069 61.300 -0.009 0.000 1.398 21 I CB 0.732 38.731 38.000 -0.002 0.000 1.404 21 I HN -0.133 nan 8.210 nan 0.000 0.587 22 V N 7.595 127.514 119.914 0.009 0.000 2.483 22 V HA 0.395 4.194 4.120 -0.536 0.000 0.297 22 V C -0.408 175.706 176.094 0.033 0.000 1.027 22 V CA -0.529 61.779 62.300 0.012 0.000 0.855 22 V CB 1.611 33.438 31.823 0.007 0.000 0.995 22 V HN 0.584 nan 8.190 nan 0.000 0.424 23 V N 1.249 121.178 119.914 0.025 0.000 2.823 23 V HA 0.664 4.462 4.120 -0.536 0.000 0.312 23 V C -0.042 176.068 176.094 0.027 0.000 1.072 23 V CA -1.060 61.263 62.300 0.038 0.000 0.937 23 V CB 1.474 33.319 31.823 0.035 0.000 1.013 23 V HN 0.930 nan 8.190 nan 0.000 0.430 24 N N 0.663 119.391 118.700 0.046 0.000 2.738 24 N HA -0.227 4.192 4.740 -0.536 0.000 0.249 24 N C 0.825 176.335 175.510 -0.001 0.000 1.047 24 N CA 0.973 54.047 53.050 0.041 0.000 0.707 24 N CB -0.949 37.555 38.487 0.029 0.000 0.937 24 N HN 0.935 nan 8.380 nan 0.000 0.545 25 K N -0.125 120.258 120.400 -0.029 0.000 2.062 25 K HA 0.013 4.011 4.320 -0.536 0.000 0.205 25 K C -0.256 176.135 176.600 -0.350 0.000 1.051 25 K CA 0.990 57.142 56.287 -0.226 0.000 0.941 25 K CB 0.173 32.486 32.500 -0.312 0.000 0.719 25 K HN 0.226 nan 8.250 nan 0.000 0.440 26 F N 1.473 121.455 119.950 0.054 0.000 2.436 26 F HA 0.346 4.550 4.527 -0.538 0.000 0.340 26 F C -0.146 175.686 175.800 0.054 0.000 1.113 26 F CA -1.000 57.041 58.000 0.068 0.000 1.022 26 F CB 1.674 40.738 39.000 0.107 0.000 1.128 26 F HN -0.276 nan 8.300 nan 0.000 0.466 27 K N 4.146 124.671 120.400 0.208 0.000 2.123 27 K HA 0.394 4.392 4.320 -0.536 0.000 0.248 27 K C -1.845 174.826 176.600 0.119 0.000 0.969 27 K CA -1.962 54.400 56.287 0.126 0.000 0.882 27 K CB 0.706 33.251 32.500 0.074 0.000 1.080 27 K HN 0.149 nan 8.250 nan 0.000 0.441 28 P HA -0.175 nan 4.420 nan 0.000 0.228 28 P C -0.011 177.313 177.300 0.041 0.000 1.151 28 P CA 1.088 64.222 63.100 0.056 0.000 0.770 28 P CB 0.341 32.065 31.700 0.040 0.000 0.786 29 K N 1.171 121.599 120.400 0.046 0.000 2.025 29 K HA -0.097 3.901 4.320 -0.536 0.000 0.207 29 K C 1.133 177.756 176.600 0.038 0.000 1.049 29 K CA 1.228 57.535 56.287 0.033 0.000 0.933 29 K CB -0.591 31.929 32.500 0.033 0.000 0.714 29 K HN 0.481 nan 8.250 nan 0.000 0.438 30 E N 1.598 121.840 120.200 0.070 0.000 3.117 30 E HA 0.259 4.288 4.350 -0.536 0.000 0.262 30 E C -2.681 174.009 176.600 0.149 0.000 1.202 30 E CA -1.786 54.664 56.400 0.084 0.000 0.853 30 E CB 1.117 30.869 29.700 0.088 0.000 1.426 30 E HN -0.005 nan 8.360 nan 0.000 0.387 31 P HA -0.040 nan 4.420 nan 0.000 0.272 31 P C -0.673 176.597 177.300 -0.050 0.000 1.230 31 P CA -0.328 62.815 63.100 0.073 0.000 0.788 31 P CB 0.680 32.384 31.700 0.007 0.000 0.949 32 Y N 1.753 121.789 120.300 -0.441 0.000 2.359 32 Y HA 0.224 4.453 4.550 -0.536 0.000 0.330 32 Y C -0.418 175.275 175.900 -0.344 0.000 1.143 32 Y CA -0.074 57.616 58.100 -0.682 0.000 1.318 32 Y CB 0.518 38.062 38.460 -1.527 0.000 1.234 32 Y HN 0.035 nan 8.280 nan 0.000 0.522 33 V N 7.824 127.095 119.914 -1.072 0.000 2.333 33 V HA 0.506 4.304 4.120 -0.536 0.000 0.274 33 V C 0.607 176.221 176.094 -0.800 0.000 1.028 33 V CA 0.026 61.914 62.300 -0.687 0.000 0.851 33 V CB 0.385 31.959 31.823 -0.413 0.000 1.000 33 V HN 1.022 nan 8.190 nan 0.000 0.456 34 G N 4.883 113.469 108.800 -0.358 0.000 2.705 34 G HA2 0.745 4.383 3.960 -0.536 0.000 0.299 34 G HA3 0.745 4.383 3.960 -0.536 0.000 0.299 34 G C -0.688 174.140 174.900 -0.120 0.000 1.315 34 G CA -0.839 44.224 45.100 -0.062 0.000 1.045 34 G HN 0.540 nan 8.290 nan 0.000 0.517 35 R N -1.804 118.678 120.500 -0.031 0.000 2.795 35 R HA 0.409 4.428 4.340 -0.536 0.000 0.275 35 R C -1.274 175.062 176.300 0.059 0.000 0.981 35 R CA -0.616 55.459 56.100 -0.042 0.000 0.917 35 R CB 2.180 32.467 30.300 -0.021 0.000 1.202 35 R HN 0.542 nan 8.270 nan 0.000 0.469 36 C N 3.907 123.236 119.300 0.049 0.000 2.482 36 C HA 0.284 4.422 4.460 -0.536 0.000 0.378 36 C C 1.571 176.643 174.990 0.137 0.000 1.284 36 C CA -0.334 58.804 59.018 0.200 0.000 1.826 36 C CB -1.010 26.799 27.740 0.114 0.000 2.473 36 C HN 0.816 nan 8.230 nan 0.000 0.562 37 L N 4.810 126.132 121.223 0.165 0.000 2.221 37 L HA 0.263 4.282 4.340 -0.536 0.000 0.202 37 L C 0.245 177.202 176.870 0.145 0.000 1.074 37 L CA 0.498 55.415 54.840 0.129 0.000 0.795 37 L CB -0.337 41.801 42.059 0.133 0.000 0.960 37 L HN 0.736 nan 8.230 nan 0.000 0.458 38 L N -4.285 117.028 121.223 0.149 0.000 2.622 38 L HA 0.643 4.661 4.340 -0.536 0.000 0.258 38 L C -1.206 175.738 176.870 0.123 0.000 0.996 38 L CA -0.711 54.210 54.840 0.135 0.000 0.858 38 L CB 1.726 43.873 42.059 0.148 0.000 1.449 38 L HN -0.248 nan 8.230 nan 0.000 0.411 39 N N 0.224 119.016 118.700 0.154 0.000 2.699 39 N HA 0.566 4.984 4.740 -0.536 0.000 0.271 39 N C -1.741 173.988 175.510 0.364 0.000 1.216 39 N CA 0.077 53.259 53.050 0.220 0.000 0.844 39 N CB 1.768 40.346 38.487 0.150 0.000 1.462 39 N HN 0.997 nan 8.380 nan 0.000 0.555 40 T N -0.172 114.564 114.554 0.303 0.000 2.863 40 T HA 0.443 4.471 4.350 -0.536 0.000 0.285 40 T C 0.004 174.536 174.700 -0.280 0.000 1.009 40 T CA -0.847 61.300 62.100 0.079 0.000 0.989 40 T CB 2.139 71.004 68.868 -0.005 0.000 1.004 40 T HN 0.303 nan 8.240 nan 0.000 0.455 41 K N 2.289 122.110 120.400 -0.965 0.000 2.312 41 K HA 0.314 4.313 4.320 -0.536 0.000 0.287 41 K C 0.992 177.224 176.600 -0.612 0.000 1.062 41 K CA -0.616 54.854 56.287 -1.363 0.000 0.934 41 K CB 0.251 31.760 32.500 -1.652 0.000 1.027 41 K HN 0.780 nan 8.250 nan 0.000 0.478 42 I N 0.495 120.784 120.570 -0.468 0.000 3.883 42 I HA 0.079 3.927 4.170 -0.536 0.000 0.326 42 I C 0.232 176.171 176.117 -0.297 0.000 1.283 42 I CA -0.466 60.631 61.300 -0.337 0.000 1.161 42 I CB 0.306 38.092 38.000 -0.358 0.000 1.012 42 I HN 0.330 nan 8.210 nan 0.000 0.421 43 T N -0.463 113.914 114.554 -0.296 0.000 2.929 43 T HA 0.669 4.698 4.350 -0.536 0.000 0.284 43 T C 0.589 175.178 174.700 -0.185 0.000 1.014 43 T CA -0.331 61.644 62.100 -0.208 0.000 1.051 43 T CB 1.667 70.440 68.868 -0.159 0.000 1.028 43 T HN 0.223 nan 8.240 nan 0.000 0.485 44 G N 0.864 109.585 108.800 -0.133 0.000 2.554 44 G HA2 0.210 3.849 3.960 -0.536 0.000 0.238 44 G HA3 0.210 3.849 3.960 -0.536 0.000 0.238 44 G C 0.443 175.291 174.900 -0.087 0.000 1.259 44 G CA -0.605 44.431 45.100 -0.106 0.000 0.843 44 G HN 0.771 nan 8.290 nan 0.000 0.582 45 D N 0.300 120.656 120.400 -0.073 0.000 2.271 45 D HA -0.119 4.200 4.640 -0.536 0.000 0.207 45 D C 1.943 178.226 176.300 -0.028 0.000 0.983 45 D CA 1.423 55.394 54.000 -0.047 0.000 0.878 45 D CB 0.175 40.954 40.800 -0.035 0.000 0.920 45 D HN 0.637 nan 8.370 nan 0.000 0.479 46 D N 0.279 120.660 120.400 -0.032 0.000 2.333 46 D HA 0.030 4.349 4.640 -0.536 0.000 0.208 46 D C 0.974 177.264 176.300 -0.017 0.000 0.984 46 D CA 0.048 54.035 54.000 -0.021 0.000 0.873 46 D CB -0.304 40.482 40.800 -0.023 0.000 0.935 46 D HN 0.033 nan 8.370 nan 0.000 0.521 47 A N 2.593 125.397 122.820 -0.026 0.000 2.507 47 A HA 0.185 4.183 4.320 -0.536 0.000 0.235 47 A C -0.847 176.739 177.584 0.004 0.000 1.070 47 A CA -0.702 51.324 52.037 -0.018 0.000 0.768 47 A CB 0.198 19.179 19.000 -0.033 0.000 1.011 47 A HN -0.002 nan 8.150 nan 0.000 0.502 48 P HA -0.013 nan 4.420 nan 0.000 0.218 48 P C 0.738 178.064 177.300 0.044 0.000 1.148 48 P CA 1.862 64.980 63.100 0.030 0.000 0.822 48 P CB 0.069 31.791 31.700 0.036 0.000 0.784 49 G N -0.961 107.866 108.800 0.045 0.000 2.725 49 G HA2 0.456 4.095 3.960 -0.536 0.000 0.288 49 G HA3 0.456 4.095 3.960 -0.536 0.000 0.288 49 G C -1.611 173.328 174.900 0.065 0.000 1.399 49 G CA -0.593 44.548 45.100 0.068 0.000 0.859 49 G HN -0.077 nan 8.290 nan 0.000 0.479 50 E N -0.134 120.136 120.200 0.116 0.000 2.179 50 E HA 0.549 4.577 4.350 -0.536 0.000 0.275 50 E C -0.972 175.735 176.600 0.179 0.000 0.945 50 E CA -0.525 55.952 56.400 0.128 0.000 0.792 50 E CB 2.102 31.994 29.700 0.320 0.000 1.125 50 E HN 0.222 nan 8.360 nan 0.000 0.397 51 T N 2.357 116.932 114.554 0.034 0.000 2.812 51 T HA 0.368 4.397 4.350 -0.536 0.000 0.282 51 T C -1.282 173.398 174.700 -0.032 0.000 0.990 51 T CA -0.710 61.440 62.100 0.084 0.000 0.960 51 T CB 0.458 69.331 68.868 0.007 0.000 0.948 51 T HN 0.301 nan 8.240 nan 0.000 0.438 52 W N 1.635 122.923 121.300 -0.019 0.000 2.666 52 W HA 0.492 4.827 4.660 -0.543 0.000 0.334 52 W C 0.036 176.562 176.519 0.013 0.000 1.051 52 W CA -0.839 56.497 57.345 -0.015 0.000 1.224 52 W CB 0.762 30.201 29.460 -0.035 0.000 1.405 52 W HN 0.668 nan 8.180 nan 0.000 0.513 53 H N 4.302 123.448 119.070 0.126 0.000 2.488 53 H HA 0.643 4.873 4.556 -0.544 0.000 0.322 53 H C -0.190 175.171 175.328 0.054 0.000 1.078 53 H CA -0.542 55.559 56.048 0.088 0.000 1.260 53 H CB 0.717 30.545 29.762 0.109 0.000 1.425 53 H HN 0.429 nan 8.280 nan 0.000 0.471 54 M N 3.431 122.786 119.600 -0.409 0.000 2.501 54 M HA 0.617 4.775 4.480 -0.536 0.000 0.293 54 M C -1.847 174.047 176.300 -0.677 0.000 1.192 54 M CA -1.269 53.815 55.300 -0.361 0.000 0.886 54 M CB 2.350 34.802 32.600 -0.246 0.000 1.710 54 M HN 0.248 nan 8.290 nan 0.000 0.457 55 V N 2.733 122.387 119.914 -0.433 0.000 2.540 55 V HA 0.651 4.450 4.120 -0.536 0.000 0.302 55 V C -1.271 174.716 176.094 -0.178 0.000 1.035 55 V CA -0.399 61.689 62.300 -0.353 0.000 0.873 55 V CB 1.727 33.568 31.823 0.030 0.000 0.992 55 V HN 0.735 nan 8.190 nan 0.000 0.428 56 F N 1.418 121.363 119.950 -0.008 0.000 2.546 56 F HA 0.643 4.850 4.527 -0.533 0.000 0.320 56 F C 0.666 176.472 175.800 0.009 0.000 1.076 56 F CA -1.360 56.638 58.000 -0.004 0.000 0.928 56 F CB 1.908 40.903 39.000 -0.008 0.000 1.189 56 F HN 0.505 nan 8.300 nan 0.000 0.465 57 S N -0.847 114.973 115.700 0.200 0.000 2.548 57 S HA 0.429 4.577 4.470 -0.536 0.000 0.277 57 S C 0.528 175.234 174.600 0.177 0.000 1.315 57 S CA 0.157 58.417 58.200 0.101 0.000 1.050 57 S CB 1.060 64.285 63.200 0.041 0.000 0.918 57 S HN 0.845 nan 8.310 nan 0.000 0.497 58 T N -2.413 112.201 114.554 0.100 0.000 3.004 58 T HA 0.250 4.279 4.350 -0.536 0.000 0.266 58 T C 0.563 175.236 174.700 -0.045 0.000 0.986 58 T CA 0.273 62.357 62.100 -0.027 0.000 0.902 58 T CB -0.760 68.026 68.868 -0.136 0.000 1.118 58 T HN 1.045 nan 8.240 nan 0.000 0.522 59 E N 1.276 121.501 120.200 0.042 0.000 2.494 59 E HA -0.273 3.756 4.350 -0.536 0.000 0.249 59 E C 1.186 177.789 176.600 0.006 0.000 1.184 59 E CA 0.766 57.190 56.400 0.041 0.000 0.727 59 E CB -2.469 27.291 29.700 0.100 0.000 1.281 59 E HN 1.348 nan 8.360 nan 0.000 0.405 60 G N 0.023 108.807 108.800 -0.027 0.000 2.168 60 G HA2 -0.378 3.261 3.960 -0.536 0.000 0.263 60 G HA3 -0.378 3.261 3.960 -0.536 0.000 0.263 60 G C 0.645 175.521 174.900 -0.040 0.000 0.977 60 G CA 0.518 45.600 45.100 -0.031 0.000 0.659 60 G HN 0.445 nan 8.290 nan 0.000 0.533 61 E N -0.602 119.536 120.200 -0.103 0.000 2.347 61 E HA 0.069 4.098 4.350 -0.536 0.000 0.196 61 E C 1.010 177.641 176.600 0.051 0.000 1.008 61 E CA 0.872 57.241 56.400 -0.051 0.000 0.852 61 E CB 0.271 29.891 29.700 -0.134 0.000 0.783 61 E HN 0.447 nan 8.360 nan 0.000 0.505 62 V N 4.420 124.311 119.914 -0.037 0.000 2.294 62 V HA 0.142 3.941 4.120 -0.536 0.000 0.272 62 V C -2.113 174.060 176.094 0.131 0.000 1.027 62 V CA -1.397 60.983 62.300 0.134 0.000 0.823 62 V CB 1.266 33.136 31.823 0.078 0.000 1.030 62 V HN -0.020 nan 8.190 nan 0.000 0.457 63 P HA 0.130 nan 4.420 nan 0.000 0.226 63 P C -0.539 176.773 177.300 0.019 0.000 1.783 63 P CA -0.121 62.978 63.100 -0.003 0.000 0.980 63 P CB -0.537 31.159 31.700 -0.005 0.000 1.967 64 Y N 0.915 121.221 120.300 0.009 0.000 2.326 64 Y HA 0.611 4.842 4.550 -0.533 0.000 0.324 64 Y C 0.475 176.371 175.900 -0.007 0.000 1.291 64 Y CA -1.349 56.756 58.100 0.008 0.000 1.348 64 Y CB 0.949 39.416 38.460 0.013 0.000 1.294 64 Y HN 0.143 nan 8.280 nan 0.000 0.525 65 R N -0.209 120.382 120.500 0.152 0.000 2.888 65 R HA 0.509 4.528 4.340 -0.536 0.000 0.264 65 R C -1.307 175.101 176.300 0.179 0.000 1.045 65 R CA -1.165 54.958 56.100 0.038 0.000 0.962 65 R CB 0.985 31.259 30.300 -0.043 0.000 1.210 65 R HN 0.568 nan 8.270 nan 0.000 0.479 66 E N 0.249 120.500 120.200 0.086 0.000 2.652 66 E HA 0.170 4.199 4.350 -0.536 0.000 0.255 66 E C 0.914 177.649 176.600 0.226 0.000 0.952 66 E CA 2.121 58.611 56.400 0.150 0.000 0.947 66 E CB 0.263 29.966 29.700 0.006 0.000 0.912 66 E HN 0.886 nan 8.360 nan 0.000 0.489 67 G N 2.300 111.260 108.800 0.267 0.000 2.213 67 G HA2 -0.281 3.358 3.960 -0.536 0.000 0.226 67 G HA3 -0.281 3.358 3.960 -0.536 0.000 0.226 67 G C 0.254 175.212 174.900 0.096 0.000 0.992 67 G CA -0.048 45.180 45.100 0.214 0.000 0.632 67 G HN 0.457 nan 8.290 nan 0.000 0.511 68 Q N 0.267 120.123 119.800 0.094 0.000 2.237 68 Q HA 0.712 4.730 4.340 -0.536 0.000 0.219 68 Q C -0.082 175.923 176.000 0.009 0.000 0.999 68 Q CA 0.065 55.908 55.803 0.065 0.000 0.959 68 Q CB 1.320 30.121 28.738 0.106 0.000 1.173 68 Q HN 0.327 nan 8.270 nan 0.000 0.527 69 S N 0.007 115.712 115.700 0.008 0.000 2.709 69 S HA 0.754 4.902 4.470 -0.536 0.000 0.302 69 S C -0.594 174.013 174.600 0.013 0.000 1.127 69 S CA -0.796 57.399 58.200 -0.009 0.000 0.905 69 S CB 1.115 64.311 63.200 -0.007 0.000 1.151 69 S HN 0.563 nan 8.310 nan 0.000 0.510 70 I N -1.808 118.782 120.570 0.035 0.000 2.865 70 I HA 0.913 4.762 4.170 -0.536 0.000 0.302 70 I C -0.026 176.162 176.117 0.119 0.000 1.140 70 I CA -1.112 60.233 61.300 0.074 0.000 1.021 70 I CB 1.734 39.773 38.000 0.065 0.000 1.233 70 I HN 0.681 nan 8.210 nan 0.000 0.427 71 G N 4.526 113.397 108.800 0.118 0.000 2.437 71 G HA2 0.695 4.334 3.960 -0.536 0.000 0.319 71 G HA3 0.695 4.334 3.960 -0.536 0.000 0.319 71 G C -0.720 174.279 174.900 0.165 0.000 1.158 71 G CA -0.608 44.569 45.100 0.129 0.000 0.899 71 G HN 0.474 nan 8.290 nan 0.000 0.502 72 I N 1.149 121.841 120.570 0.203 0.000 2.499 72 I HA 0.218 4.067 4.170 -0.536 0.000 0.288 72 I C -0.493 175.682 176.117 0.097 0.000 1.048 72 I CA -0.722 60.678 61.300 0.168 0.000 1.062 72 I CB 1.879 40.023 38.000 0.241 0.000 1.238 72 I HN 0.072 nan 8.210 nan 0.000 0.426 73 V N 8.397 128.320 119.914 0.016 0.000 2.304 73 V HA 0.258 4.057 4.120 -0.536 0.000 0.269 73 V C -1.923 174.057 176.094 -0.190 0.000 1.036 73 V CA -1.444 60.831 62.300 -0.041 0.000 0.840 73 V CB 1.124 32.923 31.823 -0.040 0.000 1.036 73 V HN 0.548 nan 8.190 nan 0.000 0.466 74 P HA 0.180 nan 4.420 nan 0.000 0.271 74 P C -0.509 176.340 177.300 -0.752 0.000 1.216 74 P CA -0.365 62.233 63.100 -0.836 0.000 0.776 74 P CB 0.974 32.360 31.700 -0.523 0.000 0.881 75 D N 0.737 120.375 120.400 -1.270 0.000 2.378 75 D HA 0.389 4.707 4.640 -0.536 0.000 0.238 75 D C 1.266 177.460 176.300 -0.177 0.000 1.180 75 D CA 1.345 55.043 54.000 -0.504 0.000 0.895 75 D CB 0.098 40.721 40.800 -0.295 0.000 1.192 75 D HN 0.728 nan 8.370 nan 0.000 0.438 76 G N -0.710 108.043 108.800 -0.078 0.000 2.466 76 G HA2 0.052 3.691 3.960 -0.536 0.000 0.316 76 G HA3 0.052 3.691 3.960 -0.536 0.000 0.316 76 G C -0.850 173.928 174.900 -0.204 0.000 1.270 76 G CA -0.314 44.771 45.100 -0.025 0.000 0.982 76 G HN 0.743 nan 8.290 nan 0.000 0.506 77 I N -2.011 118.408 120.570 -0.251 0.000 2.865 77 I HA 0.729 4.577 4.170 -0.536 0.000 0.302 77 I C -0.200 175.683 176.117 -0.389 0.000 1.140 77 I CA -1.099 59.947 61.300 -0.424 0.000 1.021 77 I CB 2.273 40.155 38.000 -0.195 0.000 1.233 77 I HN 0.801 nan 8.210 nan 0.000 0.427 78 D N 3.122 123.295 120.400 -0.379 0.000 2.440 78 D HA 0.124 4.442 4.640 -0.536 0.000 0.269 78 D C 0.966 177.243 176.300 -0.038 0.000 1.249 78 D CA -0.483 53.465 54.000 -0.086 0.000 1.055 78 D CB 0.557 41.341 40.800 -0.027 0.000 1.104 78 D HN 0.787 nan 8.370 nan 0.000 0.561 79 K N -0.653 119.750 120.400 0.004 0.000 2.281 79 K HA -0.175 3.824 4.320 -0.536 0.000 0.203 79 K C 0.399 176.990 176.600 -0.015 0.000 1.046 79 K CA 1.372 57.659 56.287 0.000 0.000 0.938 79 K CB -0.679 31.829 32.500 0.012 0.000 0.737 79 K HN 0.375 nan 8.250 nan 0.000 0.458 80 N N 0.358 119.043 118.700 -0.026 0.000 2.279 80 N HA 0.131 4.549 4.740 -0.536 0.000 0.226 80 N C 0.031 175.515 175.510 -0.045 0.000 1.126 80 N CA 0.135 53.167 53.050 -0.029 0.000 0.846 80 N CB 1.136 39.609 38.487 -0.023 0.000 1.050 80 N HN 0.438 nan 8.380 nan 0.000 0.502 81 G N 1.041 109.805 108.800 -0.059 0.000 2.168 81 G HA2 -0.331 3.308 3.960 -0.536 0.000 0.257 81 G HA3 -0.331 3.308 3.960 -0.536 0.000 0.257 81 G C -0.065 174.778 174.900 -0.094 0.000 0.997 81 G CA 0.299 45.357 45.100 -0.071 0.000 0.708 81 G HN 0.301 nan 8.290 nan 0.000 0.520 82 K N 0.467 120.797 120.400 -0.116 0.000 2.123 82 K HA 0.479 4.478 4.320 -0.536 0.000 0.259 82 K C -2.506 173.961 176.600 -0.223 0.000 0.960 82 K CA -2.167 54.042 56.287 -0.129 0.000 0.872 82 K CB 1.685 34.132 32.500 -0.088 0.000 1.079 82 K HN -0.041 nan 8.250 nan 0.000 0.440 83 P HA -0.034 nan 4.420 nan 0.000 0.269 83 P C -0.813 176.347 177.300 -0.234 0.000 1.215 83 P CA 0.112 63.071 63.100 -0.235 0.000 0.780 83 P CB 0.406 32.032 31.700 -0.124 0.000 0.898 84 H N 1.575 120.599 119.070 -0.075 0.000 2.707 84 H HA 0.166 4.402 4.556 -0.534 0.000 0.359 84 H C 0.709 176.009 175.328 -0.048 0.000 1.113 84 H CA 0.157 56.168 56.048 -0.063 0.000 1.422 84 H CB 0.497 30.206 29.762 -0.089 0.000 1.443 84 H HN 0.214 nan 8.280 nan 0.000 0.591 85 K N 2.088 122.555 120.400 0.111 0.000 2.202 85 K HA 0.105 4.103 4.320 -0.536 0.000 0.264 85 K C 0.346 176.980 176.600 0.056 0.000 1.010 85 K CA -0.744 55.577 56.287 0.058 0.000 0.940 85 K CB 0.713 33.239 32.500 0.044 0.000 0.983 85 K HN 0.412 nan 8.250 nan 0.000 0.475 86 L N -0.101 121.148 121.223 0.043 0.000 2.473 86 L HA 0.346 4.364 4.340 -0.536 0.000 0.268 86 L C -0.105 176.790 176.870 0.042 0.000 1.215 86 L CA 0.138 55.008 54.840 0.050 0.000 0.823 86 L CB 0.215 42.304 42.059 0.051 0.000 1.099 86 L HN 0.310 nan 8.230 nan 0.000 0.483 87 R N 2.073 122.614 120.500 0.068 0.000 2.670 87 R HA 0.714 4.733 4.340 -0.536 0.000 0.289 87 R C -1.072 175.169 176.300 -0.097 0.000 0.965 87 R CA -0.572 55.515 56.100 -0.021 0.000 0.899 87 R CB 1.638 31.963 30.300 0.041 0.000 1.173 87 R HN 0.738 nan 8.270 nan 0.000 0.456 88 L N 3.250 124.311 121.223 -0.271 0.000 2.357 88 L HA 0.483 4.502 4.340 -0.536 0.000 0.273 88 L C -0.817 175.686 176.870 -0.612 0.000 1.080 88 L CA -0.448 54.243 54.840 -0.248 0.000 0.803 88 L CB 0.618 42.589 42.059 -0.145 0.000 1.174 88 L HN 0.532 nan 8.230 nan 0.000 0.443 89 Y N 0.173 120.479 120.300 0.010 0.000 2.421 89 Y HA 0.242 4.465 4.550 -0.544 0.000 0.339 89 Y C 0.187 176.062 175.900 -0.041 0.000 0.996 89 Y CA -0.677 57.421 58.100 -0.004 0.000 1.046 89 Y CB 2.167 40.635 38.460 0.014 0.000 1.226 89 Y HN 0.428 nan 8.280 nan 0.000 0.445 90 S N 3.784 119.512 115.700 0.047 0.000 2.533 90 S HA 0.309 4.458 4.470 -0.536 0.000 0.282 90 S C 0.108 174.677 174.600 -0.053 0.000 1.304 90 S CA -0.452 57.730 58.200 -0.031 0.000 1.063 90 S CB -0.033 63.115 63.200 -0.085 0.000 0.881 90 S HN 0.421 nan 8.310 nan 0.000 0.493 91 I N 2.904 123.405 120.570 -0.115 0.000 2.587 91 I HA 0.046 3.895 4.170 -0.536 0.000 0.284 91 I C 1.173 177.192 176.117 -0.163 0.000 1.134 91 I CA -0.125 61.050 61.300 -0.208 0.000 1.410 91 I CB 0.656 38.432 38.000 -0.373 0.000 1.392 91 I HN 0.788 nan 8.210 nan 0.000 0.545 92 A N 4.806 127.522 122.820 -0.172 0.000 2.238 92 A HA 0.115 4.114 4.320 -0.536 0.000 0.210 92 A C 0.936 178.394 177.584 -0.211 0.000 1.179 92 A CA 0.113 52.064 52.037 -0.144 0.000 0.827 92 A CB -0.157 18.806 19.000 -0.061 0.000 0.856 92 A HN 0.706 nan 8.150 nan 0.000 0.488 93 S N 0.103 115.675 115.700 -0.214 0.000 2.651 93 S HA 0.582 4.730 4.470 -0.536 0.000 0.291 93 S C 0.298 174.887 174.600 -0.018 0.000 1.141 93 S CA 0.035 58.092 58.200 -0.239 0.000 1.027 93 S CB 1.354 64.451 63.200 -0.172 0.000 1.043 93 S HN 0.670 nan 8.310 nan 0.000 0.530 94 S N 1.124 116.813 115.700 -0.018 0.000 2.617 94 S HA 0.536 4.685 4.470 -0.536 0.000 0.259 94 S C 1.510 176.213 174.600 0.172 0.000 1.301 94 S CA -0.397 57.881 58.200 0.129 0.000 0.984 94 S CB 0.159 63.472 63.200 0.188 0.000 0.954 94 S HN 1.317 nan 8.310 nan 0.000 0.572 95 A N 1.340 124.176 122.820 0.028 0.000 1.917 95 A HA -0.123 3.876 4.320 -0.536 0.000 0.219 95 A C 2.148 179.604 177.584 -0.213 0.000 1.182 95 A CA 1.921 53.786 52.037 -0.286 0.000 0.633 95 A CB -1.342 17.513 19.000 -0.242 0.000 0.819 95 A HN 1.194 nan 8.150 nan 0.000 0.448 96 I N -3.449 117.122 120.570 0.002 0.000 2.830 96 I HA 0.364 4.212 4.170 -0.536 0.000 0.263 96 I C 1.095 177.268 176.117 0.093 0.000 1.230 96 I CA 0.486 61.818 61.300 0.053 0.000 1.480 96 I CB -0.962 37.114 38.000 0.127 0.000 1.095 96 I HN 0.571 nan 8.210 nan 0.000 0.455 97 G N 1.870 110.733 108.800 0.106 0.000 2.829 97 G HA2 -0.264 3.375 3.960 -0.536 0.000 0.628 97 G HA3 -0.264 3.375 3.960 -0.536 0.000 0.628 97 G C -0.143 174.766 174.900 0.014 0.000 1.412 97 G CA 0.101 45.251 45.100 0.083 0.000 0.864 97 G HN 0.351 nan 8.290 nan 0.000 0.544 98 D N -0.540 119.803 120.400 -0.095 0.000 2.309 98 D HA 0.004 4.323 4.640 -0.536 0.000 0.212 98 D C 1.899 178.143 176.300 -0.093 0.000 0.968 98 D CA 1.343 55.220 54.000 -0.205 0.000 0.882 98 D CB -0.098 40.571 40.800 -0.218 0.000 0.918 98 D HN 0.337 nan 8.370 nan 0.000 0.503 99 F N -0.798 119.177 119.950 0.041 0.000 2.695 99 F HA 0.270 4.474 4.527 -0.537 0.000 0.303 99 F C 1.918 177.763 175.800 0.075 0.000 1.091 99 F CA 0.182 58.219 58.000 0.062 0.000 1.300 99 F CB 0.583 39.609 39.000 0.044 0.000 1.071 99 F HN -0.013 nan 8.300 nan 0.000 0.578 100 G N 1.047 109.987 108.800 0.234 0.000 2.166 100 G HA2 -0.366 3.272 3.960 -0.536 0.000 0.260 100 G HA3 -0.366 3.272 3.960 -0.536 0.000 0.260 100 G C 0.634 175.613 174.900 0.133 0.000 0.986 100 G CA 0.843 46.050 45.100 0.179 0.000 0.683 100 G HN 0.472 nan 8.290 nan 0.000 0.527 101 D N -1.195 119.289 120.400 0.140 0.000 2.398 101 D HA 0.333 4.652 4.640 -0.536 0.000 0.210 101 D C 1.181 177.508 176.300 0.045 0.000 1.094 101 D CA 0.621 54.670 54.000 0.082 0.000 0.839 101 D CB -0.328 40.519 40.800 0.077 0.000 0.963 101 D HN 0.586 nan 8.370 nan 0.000 0.506 102 S N -0.506 115.221 115.700 0.045 0.000 3.490 102 S HA -0.186 3.963 4.470 -0.536 0.000 0.301 102 S C 0.590 175.186 174.600 -0.006 0.000 1.233 102 S CA 0.858 59.052 58.200 -0.010 0.000 0.914 102 S CB -1.509 61.667 63.200 -0.039 0.000 1.047 102 S HN 0.584 nan 8.310 nan 0.000 0.602 103 K N 0.707 121.123 120.400 0.027 0.000 2.506 103 K HA 0.194 4.193 4.320 -0.536 0.000 0.204 103 K C 0.405 177.025 176.600 0.033 0.000 1.045 103 K CA 0.486 56.782 56.287 0.014 0.000 1.074 103 K CB 1.108 33.602 32.500 -0.010 0.000 0.842 103 K HN 0.603 nan 8.250 nan 0.000 0.514 104 T N -3.122 111.490 114.554 0.095 0.000 2.841 104 T HA 0.591 4.619 4.350 -0.536 0.000 0.296 104 T C -1.157 173.653 174.700 0.184 0.000 1.166 104 T CA -0.812 61.358 62.100 0.118 0.000 1.007 104 T CB 2.180 71.128 68.868 0.134 0.000 1.253 104 T HN -0.119 nan 8.240 nan 0.000 0.511 105 V N 0.473 120.432 119.914 0.076 0.000 2.932 105 V HA 0.744 4.543 4.120 -0.536 0.000 0.307 105 V C -1.306 174.619 176.094 -0.282 0.000 1.147 105 V CA -0.366 61.885 62.300 -0.083 0.000 0.951 105 V CB 2.365 34.095 31.823 -0.156 0.000 1.031 105 V HN 1.252 nan 8.190 nan 0.000 0.426 106 S N 6.523 122.008 115.700 -0.360 0.000 2.536 106 S HA 0.828 4.976 4.470 -0.536 0.000 0.298 106 S C -0.949 173.359 174.600 -0.486 0.000 1.083 106 S CA -0.617 57.273 58.200 -0.517 0.000 0.995 106 S CB 1.643 64.576 63.200 -0.444 0.000 1.058 106 S HN 0.672 nan 8.310 nan 0.000 0.488 107 L N 1.092 121.974 121.223 -0.569 0.000 2.354 107 L HA 0.642 4.661 4.340 -0.536 0.000 0.264 107 L C -0.870 175.870 176.870 -0.217 0.000 1.008 107 L CA -0.812 53.838 54.840 -0.317 0.000 0.819 107 L CB 1.962 43.853 42.059 -0.280 0.000 1.339 107 L HN 0.712 nan 8.230 nan 0.000 0.420 108 C N 3.104 122.408 119.300 0.006 0.000 2.291 108 C HA 0.726 4.865 4.460 -0.536 0.000 0.322 108 C C -0.365 174.707 174.990 0.137 0.000 1.205 108 C CA -0.317 58.796 59.018 0.159 0.000 1.495 108 C CB 0.098 28.024 27.740 0.310 0.000 2.127 108 C HN 0.511 nan 8.230 nan 0.000 0.452 109 V N 6.353 126.337 119.914 0.116 0.000 2.448 109 V HA 0.432 4.231 4.120 -0.536 0.000 0.295 109 V C -0.172 176.030 176.094 0.180 0.000 1.025 109 V CA -0.566 61.806 62.300 0.120 0.000 0.859 109 V CB 1.692 33.481 31.823 -0.057 0.000 0.988 109 V HN 0.773 nan 8.190 nan 0.000 0.431 110 K N 4.777 125.289 120.400 0.187 0.000 2.276 110 K HA 0.269 4.267 4.320 -0.536 0.000 0.285 110 K C 0.116 176.816 176.600 0.168 0.000 1.062 110 K CA -0.148 56.245 56.287 0.177 0.000 0.918 110 K CB 0.473 33.063 32.500 0.150 0.000 1.055 110 K HN 0.649 nan 8.250 nan 0.000 0.477 111 R N 5.116 125.721 120.500 0.176 0.000 2.343 111 R HA 0.098 4.117 4.340 -0.536 0.000 0.326 111 R C -0.701 175.670 176.300 0.119 0.000 1.055 111 R CA -0.522 55.647 56.100 0.116 0.000 0.961 111 R CB 0.044 30.411 30.300 0.111 0.000 0.978 111 R HN 0.600 nan 8.270 nan 0.000 0.443 112 L N 6.290 127.585 121.223 0.119 0.000 2.315 112 L HA 0.250 4.269 4.340 -0.536 0.000 0.283 112 L C -1.260 175.689 176.870 0.132 0.000 1.089 112 L CA 0.187 55.117 54.840 0.149 0.000 0.833 112 L CB 1.258 43.423 42.059 0.177 0.000 1.170 112 L HN 0.331 nan 8.230 nan 0.000 0.442 113 V N 7.128 127.130 119.914 0.147 0.000 2.623 113 V HA 0.593 4.392 4.120 -0.536 0.000 0.304 113 V C -0.861 175.334 176.094 0.170 0.000 1.054 113 V CA -0.490 61.857 62.300 0.078 0.000 0.882 113 V CB 1.404 33.255 31.823 0.048 0.000 1.002 113 V HN 0.801 nan 8.190 nan 0.000 0.424 114 Y N 1.458 121.775 120.300 0.029 0.000 2.764 114 Y HA 0.854 5.082 4.550 -0.536 0.000 0.331 114 Y C -0.575 175.339 175.900 0.023 0.000 1.280 114 Y CA -0.993 57.123 58.100 0.027 0.000 1.065 114 Y CB 1.882 40.358 38.460 0.028 0.000 1.319 114 Y HN 0.537 nan 8.280 nan 0.000 0.453 115 T N 1.788 116.499 114.554 0.262 0.000 2.848 115 T HA 0.495 4.524 4.350 -0.536 0.000 0.285 115 T C -0.838 174.022 174.700 0.266 0.000 0.995 115 T CA -0.758 61.418 62.100 0.127 0.000 0.970 115 T CB 0.297 69.205 68.868 0.067 0.000 0.976 115 T HN 0.990 nan 8.240 nan 0.000 0.441 116 N N 3.695 122.510 118.700 0.192 0.000 2.285 116 N HA 0.168 4.586 4.740 -0.536 0.000 0.262 116 N C 0.548 176.126 175.510 0.114 0.000 1.299 116 N CA -0.275 52.899 53.050 0.207 0.000 0.930 116 N CB 0.007 38.591 38.487 0.162 0.000 1.157 116 N HN 0.504 nan 8.380 nan 0.000 0.532 117 D N -0.627 119.826 120.400 0.088 0.000 2.149 117 D HA -0.104 4.215 4.640 -0.536 0.000 0.198 117 D C 1.520 177.847 176.300 0.045 0.000 0.990 117 D CA 1.909 55.944 54.000 0.057 0.000 0.839 117 D CB -0.759 40.068 40.800 0.044 0.000 0.948 117 D HN 0.720 nan 8.370 nan 0.000 0.460 118 A N -0.149 122.697 122.820 0.043 0.000 2.259 118 A HA 0.247 4.245 4.320 -0.536 0.000 0.212 118 A C 1.865 179.465 177.584 0.027 0.000 1.178 118 A CA 1.437 53.493 52.037 0.030 0.000 0.734 118 A CB -0.609 18.407 19.000 0.026 0.000 0.774 118 A HN 0.317 nan 8.150 nan 0.000 0.481 119 G N -0.945 107.876 108.800 0.035 0.000 2.159 119 G HA2 -0.251 3.388 3.960 -0.536 0.000 0.256 119 G HA3 -0.251 3.388 3.960 -0.536 0.000 0.256 119 G C -0.166 174.746 174.900 0.019 0.000 0.977 119 G CA 0.350 45.468 45.100 0.030 0.000 0.652 119 G HN 0.690 nan 8.290 nan 0.000 0.531 120 E N -0.123 120.085 120.200 0.013 0.000 2.301 120 E HA 0.481 4.510 4.350 -0.536 0.000 0.275 120 E C 0.261 176.835 176.600 -0.044 0.000 1.030 120 E CA -0.781 55.611 56.400 -0.013 0.000 0.852 120 E CB 2.128 31.817 29.700 -0.019 0.000 1.060 120 E HN 0.076 nan 8.360 nan 0.000 0.401 121 V N 3.774 123.653 119.914 -0.060 0.000 2.470 121 V HA 0.075 3.874 4.120 -0.536 0.000 0.276 121 V C -0.042 175.941 176.094 -0.185 0.000 1.040 121 V CA -0.244 61.995 62.300 -0.102 0.000 1.008 121 V CB 0.898 32.684 31.823 -0.061 0.000 0.990 121 V HN 0.394 nan 8.190 nan 0.000 0.477 122 V N 6.035 125.725 119.914 -0.374 0.000 2.513 122 V HA 0.471 4.270 4.120 -0.536 0.000 0.299 122 V C -0.042 175.781 176.094 -0.451 0.000 1.035 122 V CA -1.034 60.967 62.300 -0.500 0.000 0.889 122 V CB 1.962 33.253 31.823 -0.887 0.000 0.988 122 V HN 0.793 nan 8.190 nan 0.000 0.440 123 K N 2.674 122.930 120.400 -0.241 0.000 2.274 123 K HA 0.552 4.551 4.320 -0.536 0.000 0.262 123 K C 0.392 176.954 176.600 -0.064 0.000 0.961 123 K CA -0.466 55.748 56.287 -0.122 0.000 0.833 123 K CB 1.914 34.371 32.500 -0.072 0.000 1.102 123 K HN 0.919 nan 8.250 nan 0.000 0.436 124 G N 1.597 110.405 108.800 0.013 0.000 2.305 124 G HA2 0.040 3.678 3.960 -0.536 0.000 0.243 124 G HA3 0.040 3.678 3.960 -0.536 0.000 0.243 124 G C 1.114 176.023 174.900 0.016 0.000 1.288 124 G CA -0.537 44.601 45.100 0.064 0.000 0.901 124 G HN 0.393 nan 8.290 nan 0.000 0.516 125 V N 2.475 122.376 119.914 -0.023 0.000 2.223 125 V HA -0.247 3.552 4.120 -0.536 0.000 0.244 125 V C 2.936 178.996 176.094 -0.057 0.000 1.045 125 V CA 2.180 64.414 62.300 -0.111 0.000 1.000 125 V CB -0.962 30.672 31.823 -0.314 0.000 0.635 125 V HN 0.886 nan 8.190 nan 0.000 0.445 126 C N 0.722 120.017 119.300 -0.009 0.000 2.446 126 C HA -0.113 4.026 4.460 -0.536 0.000 0.277 126 C C 3.402 178.484 174.990 0.153 0.000 1.275 126 C CA 1.389 60.473 59.018 0.110 0.000 1.727 126 C CB -1.062 26.795 27.740 0.196 0.000 2.010 126 C HN 0.808 nan 8.230 nan 0.000 0.486 127 S N 0.613 116.397 115.700 0.140 0.000 2.382 127 S HA -0.154 3.995 4.470 -0.536 0.000 0.228 127 S C 1.646 176.233 174.600 -0.022 0.000 1.027 127 S CA 1.707 59.953 58.200 0.077 0.000 0.991 127 S CB -0.756 62.527 63.200 0.137 0.000 0.823 127 S HN 0.743 nan 8.310 nan 0.000 0.469 128 N N 0.456 119.153 118.700 -0.006 0.000 2.300 128 N HA 0.020 4.439 4.740 -0.536 0.000 0.179 128 N C 1.459 176.919 175.510 -0.083 0.000 1.016 128 N CA 1.172 54.182 53.050 -0.066 0.000 0.876 128 N CB -0.345 38.120 38.487 -0.038 0.000 0.979 128 N HN 0.543 nan 8.380 nan 0.000 0.432 129 F N 2.317 122.184 119.950 -0.137 0.000 2.102 129 F HA -0.064 4.140 4.527 -0.539 0.000 0.298 129 F C 2.086 177.785 175.800 -0.167 0.000 1.105 129 F CA 1.059 58.977 58.000 -0.138 0.000 1.239 129 F CB -0.451 38.477 39.000 -0.119 0.000 0.991 129 F HN -0.112 nan 8.300 nan 0.000 0.474 130 L N -0.560 120.480 121.223 -0.306 0.000 2.027 130 L HA -0.261 3.758 4.340 -0.536 0.000 0.206 130 L C 2.566 179.173 176.870 -0.438 0.000 1.074 130 L CA 1.410 56.009 54.840 -0.401 0.000 0.745 130 L CB -0.998 40.918 42.059 -0.239 0.000 0.898 130 L HN 0.252 nan 8.230 nan 0.000 0.433 131 C N -0.375 118.641 119.300 -0.474 0.000 2.437 131 C HA -0.102 4.037 4.460 -0.536 0.000 0.283 131 C C 1.951 176.378 174.990 -0.940 0.000 1.424 131 C CA 0.340 58.847 59.018 -0.851 0.000 1.782 131 C CB -0.882 26.285 27.740 -0.955 0.000 1.833 131 C HN 0.504 nan 8.230 nan 0.000 0.532 132 D N 0.036 120.075 120.400 -0.602 0.000 2.360 132 D HA 0.139 4.458 4.640 -0.536 0.000 0.210 132 D C 0.702 176.752 176.300 -0.418 0.000 1.047 132 D CA 0.058 53.776 54.000 -0.469 0.000 0.854 132 D CB -0.140 40.475 40.800 -0.308 0.000 0.936 132 D HN 0.404 nan 8.370 nan 0.000 0.514 133 L N 1.640 122.563 121.223 -0.499 0.000 2.559 133 L HA -0.035 3.983 4.340 -0.536 0.000 0.274 133 L C 0.490 177.222 176.870 -0.230 0.000 1.205 133 L CA 0.687 55.269 54.840 -0.431 0.000 0.907 133 L CB 0.361 42.150 42.059 -0.449 0.000 1.153 133 L HN -0.279 nan 8.230 nan 0.000 0.490 134 K N 5.707 126.008 120.400 -0.166 0.000 2.110 134 K HA 0.391 4.390 4.320 -0.536 0.000 0.263 134 K C -2.331 174.244 176.600 -0.041 0.000 0.975 134 K CA -1.803 54.436 56.287 -0.080 0.000 0.895 134 K CB 1.037 33.499 32.500 -0.063 0.000 1.060 134 K HN 0.323 nan 8.250 nan 0.000 0.448 135 P HA -0.071 nan 4.420 nan 0.000 0.262 135 P C 0.514 177.819 177.300 0.008 0.000 1.182 135 P CA 1.014 64.131 63.100 0.028 0.000 0.761 135 P CB 0.548 32.277 31.700 0.049 0.000 0.795 136 G N 1.706 110.509 108.800 0.005 0.000 2.259 136 G HA2 -0.199 3.439 3.960 -0.536 0.000 0.217 136 G HA3 -0.199 3.439 3.960 -0.536 0.000 0.217 136 G C 0.360 175.243 174.900 -0.029 0.000 1.001 136 G CA -0.198 44.897 45.100 -0.009 0.000 0.627 136 G HN 0.556 nan 8.290 nan 0.000 0.501 137 S N 1.429 117.102 115.700 -0.044 0.000 2.601 137 S HA 0.520 4.668 4.470 -0.536 0.000 0.271 137 S C 0.253 174.801 174.600 -0.087 0.000 1.305 137 S CA -0.423 57.740 58.200 -0.062 0.000 1.022 137 S CB 1.419 64.572 63.200 -0.080 0.000 0.940 137 S HN 0.500 nan 8.310 nan 0.000 0.525 138 E N 0.511 120.664 120.200 -0.078 0.000 2.349 138 E HA 0.488 4.516 4.350 -0.536 0.000 0.262 138 E C -0.798 175.732 176.600 -0.116 0.000 1.088 138 E CA -0.496 55.837 56.400 -0.112 0.000 0.899 138 E CB 1.140 30.781 29.700 -0.099 0.000 1.044 138 E HN 0.255 nan 8.360 nan 0.000 0.420 139 V N 1.592 121.384 119.914 -0.204 0.000 2.808 139 V HA 0.239 4.038 4.120 -0.536 0.000 0.308 139 V C -1.605 174.370 176.094 -0.197 0.000 1.099 139 V CA -0.824 61.351 62.300 -0.207 0.000 0.920 139 V CB 1.810 33.263 31.823 -0.615 0.000 1.014 139 V HN 0.556 nan 8.190 nan 0.000 0.425 140 K N 7.161 127.488 120.400 -0.120 0.000 2.262 140 K HA 0.594 4.593 4.320 -0.536 0.000 0.282 140 K C -0.895 175.670 176.600 -0.059 0.000 1.066 140 K CA -0.144 56.077 56.287 -0.110 0.000 0.901 140 K CB 1.322 33.766 32.500 -0.093 0.000 1.089 140 K HN 0.582 nan 8.250 nan 0.000 0.476 141 I N 2.386 122.929 120.570 -0.046 0.000 2.441 141 I HA 0.210 4.059 4.170 -0.536 0.000 0.295 141 I C 0.464 176.602 176.117 0.034 0.000 0.994 141 I CA -0.591 60.721 61.300 0.019 0.000 1.144 141 I CB 1.994 40.031 38.000 0.063 0.000 1.314 141 I HN 0.652 nan 8.210 nan 0.000 0.445 142 T N 1.588 116.201 114.554 0.099 0.000 2.930 142 T HA 0.936 4.964 4.350 -0.536 0.000 0.290 142 T C 0.087 174.900 174.700 0.188 0.000 1.052 142 T CA -0.088 62.114 62.100 0.170 0.000 1.017 142 T CB 2.053 71.003 68.868 0.136 0.000 1.137 142 T HN 1.175 nan 8.240 nan 0.000 0.511 143 G N 1.380 110.316 108.800 0.227 0.000 2.416 143 G HA2 0.092 3.731 3.960 -0.536 0.000 0.203 143 G HA3 0.092 3.731 3.960 -0.536 0.000 0.203 143 G C -3.087 171.949 174.900 0.226 0.000 1.227 143 G CA -0.534 44.674 45.100 0.179 0.000 1.041 143 G HN 0.868 nan 8.290 nan 0.000 0.546 144 P HA 0.484 nan 4.420 nan 0.000 0.271 144 P C -0.369 176.989 177.300 0.096 0.000 1.244 144 P CA -0.085 63.096 63.100 0.135 0.000 0.793 144 P CB 1.301 33.095 31.700 0.157 0.000 0.984 145 V N -0.705 119.254 119.914 0.075 0.000 2.971 145 V HA 0.849 4.648 4.120 -0.536 0.000 0.309 145 V C -0.667 175.457 176.094 0.050 0.000 1.130 145 V CA 0.301 62.635 62.300 0.056 0.000 0.964 145 V CB 1.165 33.015 31.823 0.046 0.000 1.029 145 V HN 0.953 nan 8.190 nan 0.000 0.427 146 G N 4.575 113.403 108.800 0.046 0.000 2.784 146 G HA2 -0.044 3.595 3.960 -0.536 0.000 0.686 146 G HA3 -0.044 3.595 3.960 -0.536 0.000 0.686 146 G C -0.512 174.423 174.900 0.059 0.000 1.156 146 G CA 0.094 45.223 45.100 0.049 0.000 0.757 146 G HN 1.064 nan 8.290 nan 0.000 0.642 147 K N 0.243 120.681 120.400 0.063 0.000 2.589 147 K HA 0.132 4.131 4.320 -0.536 0.000 0.218 147 K C 1.636 178.294 176.600 0.097 0.000 1.468 147 K CA 0.450 56.779 56.287 0.069 0.000 1.002 147 K CB 0.872 33.402 32.500 0.051 0.000 1.200 147 K HN 0.453 nan 8.250 nan 0.000 0.614 148 E N 1.248 121.507 120.200 0.099 0.000 2.110 148 E HA -0.080 3.949 4.350 -0.536 0.000 0.193 148 E C 1.140 177.871 176.600 0.217 0.000 0.988 148 E CA 1.360 57.834 56.400 0.122 0.000 0.804 148 E CB 0.205 29.960 29.700 0.091 0.000 0.745 148 E HN 0.036 nan 8.360 nan 0.000 0.458 149 M N 1.044 120.792 119.600 0.247 0.000 2.637 149 M HA 0.236 4.395 4.480 -0.536 0.000 0.286 149 M C -0.416 176.152 176.300 0.447 0.000 1.246 149 M CA -0.088 55.465 55.300 0.423 0.000 0.978 149 M CB -0.310 32.436 32.600 0.243 0.000 1.417 149 M HN 0.031 nan 8.290 nan 0.000 0.487 150 L N 0.880 122.286 121.223 0.304 0.000 2.439 150 L HA 0.271 4.290 4.340 -0.536 0.000 0.269 150 L C 0.672 177.567 176.870 0.042 0.000 1.179 150 L CA -0.104 54.813 54.840 0.129 0.000 0.828 150 L CB 0.445 42.538 42.059 0.057 0.000 1.106 150 L HN 0.252 nan 8.230 nan 0.000 0.467 151 M N 4.022 123.406 119.600 -0.360 0.000 2.245 151 M HA 0.200 4.358 4.480 -0.536 0.000 0.330 151 M C -2.111 173.970 176.300 -0.365 0.000 1.098 151 M CA -1.446 53.453 55.300 -0.668 0.000 1.172 151 M CB 0.297 32.287 32.600 -1.017 0.000 1.467 151 M HN 0.291 nan 8.290 nan 0.000 0.454 152 P HA 0.127 nan 4.420 nan 0.000 0.275 152 P C -0.706 176.447 177.300 -0.245 0.000 1.228 152 P CA -0.100 62.723 63.100 -0.461 0.000 0.786 152 P CB 0.780 31.828 31.700 -1.088 0.000 0.927 153 K N 0.403 120.709 120.400 -0.155 0.000 2.097 153 K HA -0.117 3.882 4.320 -0.536 0.000 0.206 153 K C 0.812 177.458 176.600 0.075 0.000 1.049 153 K CA 1.030 57.297 56.287 -0.034 0.000 0.933 153 K CB -0.358 32.126 32.500 -0.026 0.000 0.717 153 K HN 0.517 nan 8.250 nan 0.000 0.442 154 D N 1.555 121.977 120.400 0.036 0.000 2.426 154 D HA -0.037 4.282 4.640 -0.536 0.000 0.261 154 D C -1.616 174.742 176.300 0.096 0.000 1.245 154 D CA -1.574 52.469 54.000 0.073 0.000 0.917 154 D CB 1.011 41.875 40.800 0.106 0.000 1.123 154 D HN 0.053 nan 8.370 nan 0.000 0.508 155 P HA -0.022 nan 4.420 nan 0.000 0.242 155 P C -0.226 176.925 177.300 -0.249 0.000 1.197 155 P CA 0.519 63.499 63.100 -0.199 0.000 0.765 155 P CB 0.261 31.713 31.700 -0.413 0.000 0.936 156 N N -0.665 117.956 118.700 -0.131 0.000 2.200 156 N HA 0.241 4.660 4.740 -0.536 0.000 0.224 156 N C 0.335 175.832 175.510 -0.022 0.000 1.179 156 N CA -0.337 52.609 53.050 -0.174 0.000 0.877 156 N CB 0.456 38.874 38.487 -0.115 0.000 1.072 156 N HN 0.051 nan 8.380 nan 0.000 0.519 157 A N 0.332 123.225 122.820 0.122 0.000 2.366 157 A HA 0.392 4.391 4.320 -0.536 0.000 0.249 157 A C 0.323 178.110 177.584 0.338 0.000 1.084 157 A CA 0.124 52.321 52.037 0.267 0.000 0.794 157 A CB 0.284 19.485 19.000 0.334 0.000 1.034 157 A HN 0.107 nan 8.150 nan 0.000 0.491 158 T N 1.302 116.070 114.554 0.357 0.000 2.771 158 T HA 0.468 4.497 4.350 -0.536 0.000 0.291 158 T C -0.430 174.530 174.700 0.434 0.000 0.954 158 T CA -0.109 62.210 62.100 0.364 0.000 1.045 158 T CB 0.602 69.642 68.868 0.286 0.000 0.917 158 T HN 0.411 nan 8.240 nan 0.000 0.484 159 V N 5.831 125.997 119.914 0.419 0.000 2.326 159 V HA 0.408 4.206 4.120 -0.536 0.000 0.281 159 V C -0.014 176.264 176.094 0.307 0.000 1.015 159 V CA -0.756 61.775 62.300 0.384 0.000 0.823 159 V CB 0.817 32.794 31.823 0.257 0.000 1.009 159 V HN 0.810 nan 8.190 nan 0.000 0.436 160 I N 5.902 126.638 120.570 0.276 0.000 2.304 160 I HA 0.419 4.267 4.170 -0.536 0.000 0.291 160 I C -0.038 176.073 176.117 -0.010 0.000 1.018 160 I CA 0.019 61.406 61.300 0.144 0.000 1.260 160 I CB 1.189 39.242 38.000 0.088 0.000 1.390 160 I HN 0.465 nan 8.210 nan 0.000 0.475 161 M N 7.816 127.298 119.600 -0.197 0.000 2.114 161 M HA 0.481 4.639 4.480 -0.536 0.000 0.332 161 M C -1.050 174.934 176.300 -0.528 0.000 1.014 161 M CA -0.322 54.535 55.300 -0.738 0.000 0.956 161 M CB 1.505 33.343 32.600 -1.270 0.000 1.551 161 M HN 0.365 nan 8.290 nan 0.000 0.427 162 L N 3.167 124.154 121.223 -0.394 0.000 2.316 162 L HA 0.868 4.887 4.340 -0.536 0.000 0.280 162 L C 0.162 177.143 176.870 0.185 0.000 1.006 162 L CA -0.608 54.186 54.840 -0.078 0.000 0.836 162 L CB 1.420 43.406 42.059 -0.123 0.000 1.221 162 L HN 0.818 nan 8.230 nan 0.000 0.418 163 G N 0.837 109.799 108.800 0.271 0.000 2.612 163 G HA2 0.709 4.348 3.960 -0.536 0.000 0.298 163 G HA3 0.709 4.348 3.960 -0.536 0.000 0.298 163 G C -0.904 174.149 174.900 0.255 0.000 1.336 163 G CA -0.466 44.860 45.100 0.377 0.000 0.953 163 G HN 0.385 nan 8.290 nan 0.000 0.482 164 T N -1.106 113.569 114.554 0.202 0.000 2.824 164 T HA 0.712 4.740 4.350 -0.536 0.000 0.282 164 T C 1.047 175.841 174.700 0.156 0.000 0.993 164 T CA 0.460 62.664 62.100 0.173 0.000 0.967 164 T CB 1.368 70.316 68.868 0.133 0.000 0.960 164 T HN 2.334 nan 8.240 nan 0.000 0.441 165 G N 3.288 112.185 108.800 0.163 0.000 2.611 165 G HA2 -0.392 3.247 3.960 -0.536 0.000 0.301 165 G HA3 -0.392 3.247 3.960 -0.536 0.000 0.301 165 G C 1.163 176.155 174.900 0.154 0.000 1.233 165 G CA 1.274 46.459 45.100 0.141 0.000 0.993 165 G HN 1.895 nan 8.290 nan 0.000 0.553 166 T N -0.671 113.962 114.554 0.132 0.000 3.098 166 T HA 0.258 4.287 4.350 -0.536 0.000 0.266 166 T C 2.286 177.047 174.700 0.103 0.000 1.145 166 T CA 1.458 63.642 62.100 0.140 0.000 1.092 166 T CB -0.366 68.587 68.868 0.141 0.000 0.908 166 T HN 1.741 nan 8.240 nan 0.000 0.526 167 G N 1.206 110.056 108.800 0.082 0.000 2.625 167 G HA2 -0.035 3.604 3.960 -0.536 0.000 0.214 167 G HA3 -0.035 3.604 3.960 -0.536 0.000 0.214 167 G C 1.207 176.075 174.900 -0.053 0.000 1.132 167 G CA 0.340 45.442 45.100 0.004 0.000 0.782 167 G HN 0.549 nan 8.290 nan 0.000 0.538 168 I N 1.295 121.941 120.570 0.126 0.000 2.614 168 I HA 0.079 3.927 4.170 -0.536 0.000 0.258 168 I C 2.797 178.965 176.117 0.085 0.000 1.189 168 I CA 0.686 62.135 61.300 0.249 0.000 1.462 168 I CB -0.279 38.000 38.000 0.466 0.000 1.092 168 I HN 0.175 nan 8.210 nan 0.000 0.442 169 A N 2.335 125.170 122.820 0.025 0.000 1.881 169 A HA -0.223 3.776 4.320 -0.536 0.000 0.219 169 A C 0.164 177.633 177.584 -0.190 0.000 1.215 169 A CA 2.657 54.676 52.037 -0.031 0.000 0.648 169 A CB -2.538 16.453 19.000 -0.014 0.000 0.832 169 A HN 0.463 nan 8.150 nan 0.000 0.455 170 P HA -0.105 nan 4.420 nan 0.000 0.223 170 P C 0.955 177.907 177.300 -0.580 0.000 1.151 170 P CA 0.957 63.752 63.100 -0.509 0.000 0.787 170 P CB -0.225 31.064 31.700 -0.685 0.000 0.788 171 F N 0.600 120.362 119.950 -0.313 0.000 2.293 171 F HA 0.098 4.623 4.527 -0.003 0.000 0.297 171 F C 2.813 178.617 175.800 0.007 0.000 1.089 171 F CA 0.201 58.030 58.000 -0.286 0.000 1.377 171 F CB -1.410 37.487 39.000 -0.172 0.000 1.051 171 F HN -0.129 nan 8.300 nan 0.000 0.511 172 R N -0.062 120.575 120.500 0.227 0.000 2.092 172 R HA -0.137 3.881 4.340 -0.536 0.000 0.231 172 R C 2.493 178.912 176.300 0.199 0.000 1.119 172 R CA 1.385 57.636 56.100 0.252 0.000 0.970 172 R CB -0.405 29.822 30.300 -0.121 0.000 0.864 172 R HN 0.225 nan 8.270 nan 0.000 0.440 173 S N -0.126 115.624 115.700 0.084 0.000 2.348 173 S HA -0.136 4.012 4.470 -0.536 0.000 0.221 173 S C 1.713 176.479 174.600 0.277 0.000 1.033 173 S CA 1.182 59.458 58.200 0.126 0.000 1.010 173 S CB -0.313 62.946 63.200 0.098 0.000 0.891 173 S HN 0.348 nan 8.310 nan 0.000 0.442 174 F N 1.832 121.778 119.950 -0.006 0.000 2.069 174 F HA -0.005 4.261 4.527 -0.435 0.000 0.298 174 F C 2.210 177.927 175.800 -0.138 0.000 1.113 174 F CA 0.789 58.726 58.000 -0.106 0.000 1.214 174 F CB -1.194 37.739 39.000 -0.112 0.000 0.978 174 F HN 0.204 nan 8.300 nan 0.000 0.474 175 L N -2.408 118.923 121.223 0.180 0.000 2.083 175 L HA -0.241 3.778 4.340 -0.536 0.000 0.209 175 L C 2.356 179.187 176.870 -0.064 0.000 1.083 175 L CA 1.135 55.977 54.840 0.003 0.000 0.752 175 L CB -0.756 41.349 42.059 0.077 0.000 0.899 175 L HN 0.173 nan 8.230 nan 0.000 0.433 176 W N 0.655 121.894 121.300 -0.101 0.000 2.355 176 W HA -0.195 4.140 4.660 -0.542 0.000 0.309 176 W C 2.794 179.313 176.519 0.001 0.000 1.206 176 W CA 1.442 58.775 57.345 -0.020 0.000 1.284 176 W CB -0.208 29.313 29.460 0.102 0.000 1.145 176 W HN 0.018 nan 8.180 nan 0.000 0.502 177 K N -0.300 120.191 120.400 0.151 0.000 2.097 177 K HA -0.182 3.817 4.320 -0.536 0.000 0.205 177 K C 1.928 178.469 176.600 -0.097 0.000 1.050 177 K CA 1.566 57.836 56.287 -0.029 0.000 0.938 177 K CB -0.354 32.007 32.500 -0.231 0.000 0.718 177 K HN 0.135 nan 8.250 nan 0.000 0.442 178 M N -0.821 118.613 119.600 -0.277 0.000 2.156 178 M HA -0.071 4.088 4.480 -0.536 0.000 0.264 178 M C 1.042 176.934 176.300 -0.680 0.000 1.067 178 M CA 1.523 56.466 55.300 -0.595 0.000 1.131 178 M CB 0.115 31.948 32.600 -1.279 0.000 1.368 178 M HN 0.077 nan 8.290 nan 0.000 0.416 179 F N -3.038 116.828 119.950 -0.140 0.000 2.752 179 F HA 0.208 4.409 4.527 -0.543 0.000 0.310 179 F C 1.173 176.955 175.800 -0.031 0.000 1.097 179 F CA -0.165 57.736 58.000 -0.165 0.000 1.238 179 F CB 0.244 39.000 39.000 -0.407 0.000 1.061 179 F HN -0.068 nan 8.300 nan 0.000 0.591 180 F N 0.792 120.699 119.950 -0.072 0.000 2.678 180 F HA 0.319 4.528 4.527 -0.530 0.000 0.305 180 F C 0.226 175.994 175.800 -0.054 0.000 1.090 180 F CA -0.411 57.463 58.000 -0.210 0.000 1.272 180 F CB -0.340 38.258 39.000 -0.671 0.000 1.060 180 F HN -0.099 nan 8.300 nan 0.000 0.576 181 E N -0.263 120.082 120.200 0.241 0.000 2.314 181 E HA 0.326 4.355 4.350 -0.536 0.000 0.272 181 E C -0.909 175.849 176.600 0.264 0.000 0.884 181 E CA -1.069 55.490 56.400 0.266 0.000 0.753 181 E CB 2.415 32.358 29.700 0.405 0.000 1.213 181 E HN -0.266 nan 8.360 nan 0.000 0.432 182 K N 2.500 123.014 120.400 0.190 0.000 2.300 182 K HA 0.183 4.182 4.320 -0.536 0.000 0.264 182 K C -1.235 175.426 176.600 0.101 0.000 1.083 182 K CA -0.140 56.227 56.287 0.134 0.000 0.958 182 K CB 0.123 32.658 32.500 0.059 0.000 1.318 182 K HN 0.454 nan 8.250 nan 0.000 0.448 183 H N 2.852 121.971 119.070 0.082 0.000 2.467 183 H HA 0.034 4.270 4.556 -0.532 0.000 0.326 183 H C 0.631 176.000 175.328 0.068 0.000 1.094 183 H CA -0.319 55.780 56.048 0.086 0.000 1.253 183 H CB 1.983 31.828 29.762 0.138 0.000 1.439 183 H HN 0.772 nan 8.280 nan 0.000 0.479 184 E N 3.207 123.459 120.200 0.087 0.000 2.023 184 E HA -0.215 3.814 4.350 -0.536 0.000 0.196 184 E C 0.643 177.297 176.600 0.090 0.000 1.003 184 E CA 1.866 58.302 56.400 0.061 0.000 0.809 184 E CB 0.038 29.753 29.700 0.025 0.000 0.755 184 E HN 0.773 nan 8.360 nan 0.000 0.449 185 D N -1.218 119.257 120.400 0.125 0.000 2.363 185 D HA -0.148 4.170 4.640 -0.536 0.000 0.220 185 D C 0.121 176.539 176.300 0.196 0.000 0.994 185 D CA 0.282 54.359 54.000 0.127 0.000 0.890 185 D CB -0.284 40.581 40.800 0.110 0.000 0.906 185 D HN 0.245 nan 8.370 nan 0.000 0.530 186 Y N 0.549 120.891 120.300 0.071 0.000 2.301 186 Y HA 0.291 4.520 4.550 -0.535 0.000 0.325 186 Y C -1.443 174.489 175.900 0.053 0.000 1.103 186 Y CA -0.816 57.302 58.100 0.030 0.000 1.182 186 Y CB 1.179 39.612 38.460 -0.046 0.000 1.139 186 Y HN -0.313 nan 8.280 nan 0.000 0.443 187 Q N 6.303 125.958 119.800 -0.242 0.000 2.339 187 Q HA 0.242 4.260 4.340 -0.536 0.000 0.268 187 Q C -1.271 174.490 176.000 -0.397 0.000 1.027 187 Q CA -0.776 54.912 55.803 -0.191 0.000 0.759 187 Q CB 1.554 30.251 28.738 -0.068 0.000 1.244 187 Q HN 0.754 nan 8.270 nan 0.000 0.464 188 F N 3.427 123.035 119.950 -0.570 0.000 2.538 188 F HA 0.118 4.331 4.527 -0.523 0.000 0.371 188 F C 0.800 176.451 175.800 -0.248 0.000 1.087 188 F CA 0.782 58.466 58.000 -0.526 0.000 1.250 188 F CB 0.492 39.215 39.000 -0.460 0.000 1.110 188 F HN 0.454 nan 8.300 nan 0.000 0.570 189 N N 3.253 121.340 118.700 -1.021 0.000 2.167 189 N HA 0.140 4.559 4.740 -0.536 0.000 0.234 189 N C 0.468 175.511 175.510 -0.778 0.000 1.312 189 N CA 0.236 52.865 53.050 -0.701 0.000 0.861 189 N CB 0.753 39.032 38.487 -0.348 0.000 1.217 189 N HN 0.803 nan 8.380 nan 0.000 0.504 190 G N 0.554 108.516 108.800 -1.397 0.000 2.582 190 G HA2 0.402 4.041 3.960 -0.536 0.000 0.232 190 G HA3 0.402 4.041 3.960 -0.536 0.000 0.232 190 G C -0.567 174.204 174.900 -0.215 0.000 1.458 190 G CA -0.221 44.521 45.100 -0.597 0.000 1.062 190 G HN 0.130 nan 8.290 nan 0.000 0.566 191 L N -0.065 121.284 121.223 0.210 0.000 2.325 191 L HA 0.767 4.786 4.340 -0.536 0.000 0.281 191 L C 0.040 177.230 176.870 0.534 0.000 1.004 191 L CA -0.683 54.354 54.840 0.329 0.000 0.823 191 L CB 1.396 43.562 42.059 0.178 0.000 1.236 191 L HN 0.581 nan 8.230 nan 0.000 0.415 192 A N 5.104 128.282 122.820 0.597 0.000 2.258 192 A HA 0.565 4.563 4.320 -0.536 0.000 0.316 192 A C -1.666 176.137 177.584 0.364 0.000 1.279 192 A CA -0.408 51.921 52.037 0.487 0.000 0.876 192 A CB 0.288 19.613 19.000 0.541 0.000 1.170 192 A HN 0.745 nan 8.150 nan 0.000 0.520 193 W N 4.421 125.751 121.300 0.051 0.000 2.411 193 W HA 0.569 4.908 4.660 -0.535 0.000 0.317 193 W C -1.964 174.429 176.519 -0.210 0.000 1.030 193 W CA -1.559 55.687 57.345 -0.164 0.000 1.239 193 W CB 1.511 30.908 29.460 -0.105 0.000 1.304 193 W HN 0.516 nan 8.180 nan 0.000 0.437 194 L N 6.869 128.089 121.223 -0.005 0.000 2.296 194 L HA 0.628 4.646 4.340 -0.536 0.000 0.286 194 L C -1.663 174.985 176.870 -0.370 0.000 1.023 194 L CA -0.258 54.469 54.840 -0.187 0.000 0.812 194 L CB 0.777 42.706 42.059 -0.217 0.000 1.223 194 L HN 0.186 nan 8.230 nan 0.000 0.421 195 F N 6.069 125.894 119.950 -0.208 0.000 2.449 195 F HA 0.608 4.803 4.527 -0.552 0.000 0.342 195 F C -0.608 175.179 175.800 -0.022 0.000 1.127 195 F CA -0.537 57.379 58.000 -0.140 0.000 0.975 195 F CB 1.878 40.771 39.000 -0.180 0.000 1.146 195 F HN 0.344 nan 8.300 nan 0.000 0.444 196 L N 3.369 124.732 121.223 0.233 0.000 2.409 196 L HA 0.840 4.858 4.340 -0.536 0.000 0.272 196 L C -0.448 176.627 176.870 0.341 0.000 0.980 196 L CA -0.250 54.780 54.840 0.317 0.000 0.826 196 L CB 1.810 44.118 42.059 0.416 0.000 1.268 196 L HN 0.579 nan 8.230 nan 0.000 0.407 197 G N 4.638 113.604 108.800 0.276 0.000 2.335 197 G HA2 0.604 4.243 3.960 -0.536 0.000 0.316 197 G HA3 0.604 4.243 3.960 -0.536 0.000 0.316 197 G C -1.061 173.965 174.900 0.209 0.000 1.129 197 G CA -0.108 45.140 45.100 0.246 0.000 0.899 197 G HN 0.972 nan 8.290 nan 0.000 0.448 198 V N 0.460 120.475 119.914 0.169 0.000 3.114 198 V HA 0.716 4.514 4.120 -0.536 0.000 0.308 198 V C -2.065 174.078 176.094 0.082 0.000 1.168 198 V CA -2.033 60.336 62.300 0.115 0.000 1.015 198 V CB 2.444 34.310 31.823 0.071 0.000 1.050 198 V HN 0.444 nan 8.190 nan 0.000 0.433 199 P HA 0.049 nan 4.420 nan 0.000 0.218 199 P C 0.541 177.846 177.300 0.008 0.000 1.152 199 P CA 1.758 64.882 63.100 0.041 0.000 0.826 199 P CB 0.230 31.960 31.700 0.050 0.000 0.790 200 T N -5.561 108.990 114.554 -0.004 0.000 2.841 200 T HA 0.405 4.434 4.350 -0.536 0.000 0.296 200 T C 0.992 175.661 174.700 -0.050 0.000 1.166 200 T CA -0.443 61.643 62.100 -0.023 0.000 1.007 200 T CB 1.194 70.049 68.868 -0.021 0.000 1.253 200 T HN -0.283 nan 8.240 nan 0.000 0.511 201 S N 0.767 116.433 115.700 -0.057 0.000 2.399 201 S HA -0.080 4.069 4.470 -0.536 0.000 0.231 201 S C 2.133 176.675 174.600 -0.097 0.000 1.022 201 S CA 1.496 59.644 58.200 -0.087 0.000 0.983 201 S CB -0.607 62.554 63.200 -0.064 0.000 0.803 201 S HN 0.944 nan 8.310 nan 0.000 0.480 202 S N 0.632 116.288 115.700 -0.073 0.000 2.603 202 S HA 0.115 4.263 4.470 -0.536 0.000 0.229 202 S C 1.185 175.731 174.600 -0.090 0.000 0.972 202 S CA 0.383 58.536 58.200 -0.078 0.000 0.935 202 S CB -0.091 63.073 63.200 -0.059 0.000 0.769 202 S HN 0.270 nan 8.310 nan 0.000 0.536 203 S N 0.769 116.417 115.700 -0.085 0.000 2.578 203 S HA 0.392 4.541 4.470 -0.536 0.000 0.231 203 S C 0.171 174.711 174.600 -0.099 0.000 0.994 203 S CA -0.481 57.673 58.200 -0.077 0.000 0.956 203 S CB -0.079 63.102 63.200 -0.032 0.000 0.870 203 S HN 0.441 nan 8.310 nan 0.000 0.494 204 L N 3.218 124.346 121.223 -0.158 0.000 2.536 204 L HA 0.212 4.231 4.340 -0.536 0.000 0.282 204 L C -0.231 176.547 176.870 -0.154 0.000 1.174 204 L CA -0.068 54.634 54.840 -0.230 0.000 0.989 204 L CB -0.152 41.652 42.059 -0.426 0.000 1.311 204 L HN 0.160 nan 8.230 nan 0.000 0.455 205 L N 5.096 126.278 121.223 -0.068 0.000 2.462 205 L HA -0.007 4.012 4.340 -0.536 0.000 0.272 205 L C 0.249 177.091 176.870 -0.046 0.000 1.166 205 L CA -0.252 54.486 54.840 -0.170 0.000 0.880 205 L CB -0.380 41.633 42.059 -0.078 0.000 1.142 205 L HN 0.579 nan 8.230 nan 0.000 0.473 206 Y N 0.881 121.122 120.300 -0.097 0.000 4.079 206 Y HA -0.339 3.877 4.550 -0.557 0.000 0.223 206 Y C 1.749 177.446 175.900 -0.338 0.000 1.155 206 Y CA 1.028 58.924 58.100 -0.339 0.000 1.805 206 Y CB -1.875 36.174 38.460 -0.685 0.000 1.571 206 Y HN 0.624 nan 8.280 nan 0.000 0.654 207 K N 0.882 121.300 120.400 0.030 0.000 2.034 207 K HA -0.311 3.688 4.320 -0.536 0.000 0.214 207 K C 1.974 178.676 176.600 0.171 0.000 1.051 207 K CA 2.143 58.536 56.287 0.177 0.000 0.931 207 K CB -0.158 32.350 32.500 0.014 0.000 0.715 207 K HN 0.693 nan 8.250 nan 0.000 0.446 208 E N 0.324 120.563 120.200 0.065 0.000 2.077 208 E HA -0.210 3.819 4.350 -0.536 0.000 0.193 208 E C 1.768 178.425 176.600 0.096 0.000 0.989 208 E CA 1.365 57.808 56.400 0.072 0.000 0.800 208 E CB 0.102 29.819 29.700 0.028 0.000 0.746 208 E HN 0.381 nan 8.360 nan 0.000 0.452 209 E N -0.456 119.773 120.200 0.049 0.000 2.051 209 E HA -0.175 3.853 4.350 -0.536 0.000 0.192 209 E C 1.919 178.591 176.600 0.120 0.000 0.991 209 E CA 1.082 57.542 56.400 0.101 0.000 0.799 209 E CB -0.152 29.568 29.700 0.034 0.000 0.748 209 E HN 0.295 nan 8.360 nan 0.000 0.449 210 F N 1.471 121.547 119.950 0.210 0.000 2.171 210 F HA -0.110 4.086 4.527 -0.551 0.000 0.300 210 F C 2.145 178.074 175.800 0.215 0.000 1.090 210 F CA 0.979 59.100 58.000 0.201 0.000 1.293 210 F CB -0.655 38.573 39.000 0.380 0.000 1.013 210 F HN 0.016 nan 8.300 nan 0.000 0.486 211 E N 0.165 120.581 120.200 0.359 0.000 2.106 211 E HA -0.185 3.844 4.350 -0.536 0.000 0.192 211 E C 2.054 178.752 176.600 0.163 0.000 0.984 211 E CA 1.063 57.606 56.400 0.239 0.000 0.806 211 E CB -0.113 29.701 29.700 0.191 0.000 0.750 211 E HN 0.399 nan 8.360 nan 0.000 0.458 212 K N 0.183 120.679 120.400 0.161 0.000 2.097 212 K HA -0.080 3.919 4.320 -0.536 0.000 0.205 212 K C 2.092 178.766 176.600 0.123 0.000 1.050 212 K CA 1.225 57.599 56.287 0.145 0.000 0.938 212 K CB -0.067 32.547 32.500 0.191 0.000 0.718 212 K HN 0.135 nan 8.250 nan 0.000 0.442 213 M N 0.692 120.313 119.600 0.034 0.000 2.175 213 M HA -0.133 4.026 4.480 -0.536 0.000 0.264 213 M C 2.189 178.374 176.300 -0.192 0.000 1.063 213 M CA 1.257 56.395 55.300 -0.269 0.000 1.119 213 M CB -0.103 32.028 32.600 -0.781 0.000 1.377 213 M HN -0.083 nan 8.290 nan 0.000 0.415 214 K N 1.199 121.656 120.400 0.095 0.000 2.057 214 K HA -0.158 3.841 4.320 -0.536 0.000 0.206 214 K C 1.719 178.329 176.600 0.016 0.000 1.050 214 K CA 1.442 57.818 56.287 0.148 0.000 0.935 214 K CB -0.266 32.315 32.500 0.135 0.000 0.715 214 K HN 0.397 nan 8.250 nan 0.000 0.439 215 E N 0.070 120.286 120.200 0.027 0.000 2.418 215 E HA -0.149 3.880 4.350 -0.536 0.000 0.197 215 E C 0.938 177.539 176.600 0.001 0.000 1.026 215 E CA 0.842 57.251 56.400 0.013 0.000 0.862 215 E CB 0.161 29.879 29.700 0.030 0.000 0.799 215 E HN 0.264 nan 8.360 nan 0.000 0.518 216 K N -0.596 119.796 120.400 -0.012 0.000 2.370 216 K HA 0.219 4.218 4.320 -0.536 0.000 0.194 216 K C 0.278 176.859 176.600 -0.031 0.000 1.070 216 K CA 0.531 56.816 56.287 -0.004 0.000 0.998 216 K CB 1.188 33.711 32.500 0.039 0.000 0.911 216 K HN -0.000 nan 8.250 nan 0.000 0.533 217 A N 2.089 124.843 122.820 -0.109 0.000 3.370 217 A HA 0.241 4.240 4.320 -0.536 0.000 0.295 217 A C -2.233 175.288 177.584 -0.105 0.000 1.030 217 A CA -0.888 51.077 52.037 -0.119 0.000 0.883 217 A CB 0.410 19.222 19.000 -0.313 0.000 1.191 217 A HN -0.101 nan 8.150 nan 0.000 0.507 218 P HA -0.151 nan 4.420 nan 0.000 0.222 218 P C 0.692 177.932 177.300 -0.100 0.000 1.147 218 P CA 1.204 64.257 63.100 -0.078 0.000 0.790 218 P CB 0.595 32.261 31.700 -0.056 0.000 0.780 219 E N 0.947 121.102 120.200 -0.075 0.000 2.035 219 E HA -0.049 3.980 4.350 -0.536 0.000 0.191 219 E C 1.494 178.043 176.600 -0.086 0.000 0.966 219 E CA 0.999 57.351 56.400 -0.080 0.000 0.823 219 E CB -0.899 28.772 29.700 -0.047 0.000 0.791 219 E HN 0.412 nan 8.360 nan 0.000 0.459 220 N N 0.507 119.200 118.700 -0.011 0.000 2.362 220 N HA -0.042 4.377 4.740 -0.536 0.000 0.204 220 N C -0.499 175.126 175.510 0.190 0.000 1.166 220 N CA -0.091 53.006 53.050 0.077 0.000 0.831 220 N CB -0.277 38.292 38.487 0.136 0.000 1.008 220 N HN -0.044 nan 8.380 nan 0.000 0.472 221 F N 1.286 121.114 119.950 -0.203 0.000 2.499 221 F HA 0.512 4.711 4.527 -0.548 0.000 0.333 221 F C -0.719 174.873 175.800 -0.346 0.000 1.138 221 F CA -1.290 56.528 58.000 -0.304 0.000 0.945 221 F CB 1.220 39.781 39.000 -0.733 0.000 1.181 221 F HN -0.182 nan 8.300 nan 0.000 0.435 222 R N 5.616 125.556 120.500 -0.933 0.000 2.514 222 R HA 0.724 4.742 4.340 -0.536 0.000 0.301 222 R C -1.868 173.691 176.300 -1.235 0.000 0.962 222 R CA -1.260 54.168 56.100 -1.120 0.000 0.882 222 R CB 2.342 31.756 30.300 -1.477 0.000 1.143 222 R HN 0.637 nan 8.270 nan 0.000 0.452 223 L N 2.227 122.826 121.223 -1.040 0.000 2.406 223 L HA 0.452 4.470 4.340 -0.536 0.000 0.272 223 L C -1.532 174.895 176.870 -0.738 0.000 0.980 223 L CA -0.150 54.132 54.840 -0.930 0.000 0.831 223 L CB 1.979 43.492 42.059 -0.910 0.000 1.253 223 L HN 0.563 nan 8.230 nan 0.000 0.406 224 D N 5.107 125.058 120.400 -0.748 0.000 2.696 224 D HA 0.340 4.659 4.640 -0.536 0.000 0.251 224 D C -1.205 174.882 176.300 -0.355 0.000 1.188 224 D CA -0.019 53.679 54.000 -0.503 0.000 0.876 224 D CB 1.547 42.078 40.800 -0.449 0.000 1.334 224 D HN 0.204 nan 8.370 nan 0.000 0.540 225 F N 1.094 121.068 119.950 0.041 0.000 2.397 225 F HA 0.534 4.731 4.527 -0.549 0.000 0.331 225 F C 0.755 176.628 175.800 0.122 0.000 1.090 225 F CA -0.989 57.066 58.000 0.091 0.000 1.065 225 F CB 1.520 40.571 39.000 0.085 0.000 1.184 225 F HN 0.255 nan 8.300 nan 0.000 0.499 226 A N 2.580 125.608 122.820 0.346 0.000 2.536 226 A HA 0.621 4.619 4.320 -0.536 0.000 0.329 226 A C -1.215 176.468 177.584 0.166 0.000 1.321 226 A CA -0.565 51.611 52.037 0.232 0.000 0.804 226 A CB 0.045 19.187 19.000 0.237 0.000 1.126 226 A HN 0.506 nan 8.150 nan 0.000 0.480 227 V N 3.559 123.540 119.914 0.111 0.000 2.299 227 V HA 0.078 3.877 4.120 -0.536 0.000 0.255 227 V C 1.696 177.778 176.094 -0.020 0.000 1.100 227 V CA 0.576 62.904 62.300 0.046 0.000 0.938 227 V CB -0.147 31.692 31.823 0.027 0.000 1.139 227 V HN 1.066 nan 8.190 nan 0.000 0.490 228 S N 4.705 120.371 115.700 -0.057 0.000 2.402 228 S HA -0.201 3.948 4.470 -0.536 0.000 0.233 228 S C 1.471 175.956 174.600 -0.191 0.000 1.030 228 S CA 1.073 59.136 58.200 -0.227 0.000 1.003 228 S CB -0.224 62.803 63.200 -0.289 0.000 0.813 228 S HN 0.746 nan 8.310 nan 0.000 0.477 229 R N 0.535 120.983 120.500 -0.087 0.000 2.427 229 R HA 0.374 4.393 4.340 -0.536 0.000 0.262 229 R C 0.767 177.042 176.300 -0.043 0.000 0.943 229 R CA 0.215 56.279 56.100 -0.061 0.000 1.081 229 R CB 0.086 30.371 30.300 -0.026 0.000 1.166 229 R HN 0.602 nan 8.270 nan 0.000 0.534 230 E N 0.157 120.332 120.200 -0.042 0.000 2.505 230 E HA 0.081 4.109 4.350 -0.536 0.000 0.212 230 E C -0.079 176.509 176.600 -0.021 0.000 0.825 230 E CA 0.092 56.477 56.400 -0.025 0.000 1.333 230 E CB 0.827 30.518 29.700 -0.016 0.000 1.319 230 E HN 0.180 nan 8.360 nan 0.000 0.658 231 Q N 0.769 120.554 119.800 -0.026 0.000 2.248 231 Q HA 0.629 4.648 4.340 -0.536 0.000 0.263 231 Q C -1.143 174.835 176.000 -0.036 0.000 1.007 231 Q CA -0.598 55.196 55.803 -0.014 0.000 0.877 231 Q CB 3.278 32.025 28.738 0.014 0.000 1.315 231 Q HN -0.137 nan 8.270 nan 0.000 0.454 232 V N 1.709 121.610 119.914 -0.022 0.000 3.048 232 V HA 0.259 4.058 4.120 -0.536 0.000 0.303 232 V C -1.160 174.926 176.094 -0.013 0.000 1.214 232 V CA -0.747 61.536 62.300 -0.028 0.000 0.984 232 V CB 2.450 34.257 31.823 -0.027 0.000 1.054 232 V HN 0.991 nan 8.190 nan 0.000 0.430 233 N N 2.607 121.300 118.700 -0.012 0.000 2.366 233 N HA 0.126 4.545 4.740 -0.536 0.000 0.277 233 N C 0.759 176.264 175.510 -0.009 0.000 1.275 233 N CA 0.352 53.397 53.050 -0.008 0.000 0.964 233 N CB 0.086 38.569 38.487 -0.006 0.000 1.167 233 N HN 0.705 nan 8.380 nan 0.000 0.568 234 D N -0.892 119.502 120.400 -0.011 0.000 2.221 234 D HA -0.208 4.111 4.640 -0.536 0.000 0.204 234 D C 0.615 176.911 176.300 -0.008 0.000 0.982 234 D CA 1.614 55.608 54.000 -0.010 0.000 0.857 234 D CB -0.307 40.485 40.800 -0.012 0.000 0.934 234 D HN 0.667 nan 8.370 nan 0.000 0.475 235 K N -0.905 119.490 120.400 -0.007 0.000 2.404 235 K HA 0.312 4.311 4.320 -0.536 0.000 0.194 235 K C 1.189 177.787 176.600 -0.004 0.000 1.023 235 K CA 0.421 56.705 56.287 -0.005 0.000 1.094 235 K CB 0.499 32.997 32.500 -0.004 0.000 0.841 235 K HN 0.267 nan 8.250 nan 0.000 0.523 236 G N 1.784 110.580 108.800 -0.006 0.000 2.143 236 G HA2 -0.281 3.357 3.960 -0.536 0.000 0.249 236 G HA3 -0.281 3.357 3.960 -0.536 0.000 0.249 236 G C -0.491 174.403 174.900 -0.011 0.000 0.981 236 G CA -0.145 44.950 45.100 -0.008 0.000 0.665 236 G HN 0.380 nan 8.290 nan 0.000 0.528 237 E N 0.688 120.883 120.200 -0.008 0.000 2.354 237 E HA 0.406 4.435 4.350 -0.536 0.000 0.269 237 E C 0.536 177.112 176.600 -0.040 0.000 1.036 237 E CA -0.384 56.013 56.400 -0.004 0.000 0.876 237 E CB 0.795 30.505 29.700 0.017 0.000 1.009 237 E HN 0.301 nan 8.360 nan 0.000 0.416 238 K N 2.008 122.357 120.400 -0.086 0.000 2.489 238 K HA -0.041 3.958 4.320 -0.536 0.000 0.278 238 K C 0.059 176.507 176.600 -0.254 0.000 1.000 238 K CA 0.082 56.226 56.287 -0.238 0.000 1.012 238 K CB 0.292 32.509 32.500 -0.471 0.000 0.903 238 K HN 0.313 nan 8.250 nan 0.000 0.485 239 M N 5.177 124.653 119.600 -0.206 0.000 3.042 239 M HA 0.101 4.259 4.480 -0.536 0.000 0.283 239 M C -1.375 174.872 176.300 -0.088 0.000 1.473 239 M CA 0.222 55.470 55.300 -0.087 0.000 1.583 239 M CB -0.484 32.108 32.600 -0.013 0.000 1.221 239 M HN 0.323 nan 8.290 nan 0.000 0.518 240 Y N 1.484 121.819 120.300 0.058 0.000 2.289 240 Y HA 0.204 4.430 4.550 -0.539 0.000 0.332 240 Y C 1.493 177.436 175.900 0.072 0.000 1.324 240 Y CA -0.254 57.883 58.100 0.062 0.000 1.478 240 Y CB 0.336 38.822 38.460 0.043 0.000 1.378 240 Y HN 0.558 nan 8.280 nan 0.000 0.558 241 I N 0.807 121.540 120.570 0.272 0.000 2.208 241 I HA -0.345 3.504 4.170 -0.536 0.000 0.245 241 I C 2.262 178.416 176.117 0.062 0.000 1.097 241 I CA 1.648 63.049 61.300 0.167 0.000 1.363 241 I CB -0.191 37.890 38.000 0.135 0.000 1.051 241 I HN 0.752 nan 8.210 nan 0.000 0.413 242 Q N -0.257 119.573 119.800 0.050 0.000 2.224 242 Q HA -0.148 3.871 4.340 -0.536 0.000 0.203 242 Q C 1.801 177.803 176.000 0.004 0.000 0.970 242 Q CA 1.990 57.781 55.803 -0.020 0.000 0.865 242 Q CB -1.220 27.509 28.738 -0.015 0.000 0.922 242 Q HN 0.433 nan 8.270 nan 0.000 0.445 243 T N 1.200 115.799 114.554 0.075 0.000 2.857 243 T HA -0.084 3.945 4.350 -0.536 0.000 0.266 243 T C 1.793 176.529 174.700 0.060 0.000 1.048 243 T CA 1.456 63.594 62.100 0.064 0.000 1.139 243 T CB -0.091 68.830 68.868 0.089 0.000 0.874 243 T HN 0.258 nan 8.240 nan 0.000 0.455 244 R N 1.277 121.843 120.500 0.109 0.000 2.073 244 R HA 0.216 4.235 4.340 -0.536 0.000 0.229 244 R C 2.260 178.700 176.300 0.233 0.000 1.120 244 R CA 1.278 57.497 56.100 0.199 0.000 0.967 244 R CB -0.637 29.856 30.300 0.322 0.000 0.862 244 R HN 0.353 nan 8.270 nan 0.000 0.436 245 M N -0.202 119.404 119.600 0.010 0.000 2.213 245 M HA -0.074 4.085 4.480 -0.536 0.000 0.263 245 M C 2.179 178.460 176.300 -0.032 0.000 1.062 245 M CA 1.770 56.940 55.300 -0.217 0.000 1.105 245 M CB -0.309 31.988 32.600 -0.505 0.000 1.385 245 M HN 0.311 nan 8.290 nan 0.000 0.417 246 A N 0.216 123.015 122.820 -0.036 0.000 1.978 246 A HA -0.220 3.779 4.320 -0.536 0.000 0.220 246 A C 1.952 179.511 177.584 -0.042 0.000 1.170 246 A CA 1.549 53.562 52.037 -0.040 0.000 0.636 246 A CB -0.682 18.295 19.000 -0.038 0.000 0.810 246 A HN 0.614 nan 8.150 nan 0.000 0.448 247 Q N -2.134 117.619 119.800 -0.078 0.000 2.437 247 Q HA -0.101 3.918 4.340 -0.536 0.000 0.210 247 Q C -0.004 175.780 176.000 -0.360 0.000 0.972 247 Q CA 0.944 56.597 55.803 -0.250 0.000 0.903 247 Q CB -0.081 28.427 28.738 -0.384 0.000 0.967 247 Q HN 0.904 nan 8.270 nan 0.000 0.486 248 Y N -1.670 118.698 120.300 0.115 0.000 2.716 248 Y HA 0.401 4.630 4.550 -0.535 0.000 0.260 248 Y C 1.342 177.296 175.900 0.091 0.000 1.141 248 Y CA -0.281 57.921 58.100 0.169 0.000 1.168 248 Y CB 0.004 38.648 38.460 0.306 0.000 1.189 248 Y HN 0.027 nan 8.280 nan 0.000 0.549 249 A N 0.539 123.439 122.820 0.133 0.000 1.873 249 A HA -0.281 3.718 4.320 -0.536 0.000 0.218 249 A C 2.275 179.951 177.584 0.153 0.000 1.193 249 A CA 2.323 54.408 52.037 0.079 0.000 0.629 249 A CB -0.407 18.592 19.000 -0.001 0.000 0.826 249 A HN 0.544 nan 8.150 nan 0.000 0.447 250 E N -0.082 120.212 120.200 0.157 0.000 2.049 250 E HA -0.289 3.740 4.350 -0.536 0.000 0.198 250 E C 1.894 178.638 176.600 0.241 0.000 1.007 250 E CA 1.935 58.449 56.400 0.189 0.000 0.809 250 E CB -0.188 29.598 29.700 0.144 0.000 0.749 250 E HN 0.699 nan 8.360 nan 0.000 0.450 251 E N 0.788 121.149 120.200 0.267 0.000 2.051 251 E HA -0.147 3.882 4.350 -0.536 0.000 0.192 251 E C 2.281 179.047 176.600 0.277 0.000 0.991 251 E CA 1.237 57.817 56.400 0.300 0.000 0.799 251 E CB -0.255 29.708 29.700 0.438 0.000 0.748 251 E HN 0.296 nan 8.360 nan 0.000 0.449 252 L N -0.113 121.251 121.223 0.234 0.000 2.046 252 L HA -0.147 3.871 4.340 -0.536 0.000 0.208 252 L C 2.414 179.397 176.870 0.189 0.000 1.077 252 L CA 1.119 56.038 54.840 0.132 0.000 0.747 252 L CB -0.462 41.587 42.059 -0.017 0.000 0.896 252 L HN 0.406 nan 8.230 nan 0.000 0.432 253 W N 1.349 122.672 121.300 0.038 0.000 2.358 253 W HA -0.251 4.085 4.660 -0.540 0.000 0.303 253 W C 2.350 178.917 176.519 0.080 0.000 1.208 253 W CA 1.665 59.032 57.345 0.038 0.000 1.274 253 W CB 0.136 29.595 29.460 -0.001 0.000 1.138 253 W HN 0.193 nan 8.180 nan 0.000 0.515 254 E N 0.804 121.009 120.200 0.007 0.000 2.077 254 E HA -0.214 3.814 4.350 -0.536 0.000 0.193 254 E C 2.267 178.828 176.600 -0.066 0.000 0.989 254 E CA 1.775 58.138 56.400 -0.062 0.000 0.800 254 E CB -0.871 28.869 29.700 0.068 0.000 0.746 254 E HN 0.324 nan 8.360 nan 0.000 0.452 255 L N -0.330 120.910 121.223 0.028 0.000 2.093 255 L HA -0.098 3.921 4.340 -0.536 0.000 0.208 255 L C 2.404 179.278 176.870 0.007 0.000 1.085 255 L CA 0.671 55.548 54.840 0.062 0.000 0.755 255 L CB -0.284 41.871 42.059 0.160 0.000 0.904 255 L HN 0.194 nan 8.230 nan 0.000 0.435 256 L N -0.302 120.897 121.223 -0.039 0.000 2.265 256 L HA -0.209 3.809 4.340 -0.536 0.000 0.215 256 L C 2.309 179.115 176.870 -0.106 0.000 1.117 256 L CA 1.178 55.997 54.840 -0.035 0.000 0.782 256 L CB -0.251 41.826 42.059 0.029 0.000 0.914 256 L HN 0.247 nan 8.230 nan 0.000 0.441 257 K N -0.433 119.801 120.400 -0.278 0.000 2.365 257 K HA -0.015 3.984 4.320 -0.536 0.000 0.197 257 K C 0.508 177.062 176.600 -0.077 0.000 1.042 257 K CA 0.158 56.309 56.287 -0.227 0.000 0.987 257 K CB 0.215 32.484 32.500 -0.384 0.000 0.779 257 K HN 0.045 nan 8.250 nan 0.000 0.484 258 K N 1.964 122.334 120.400 -0.051 0.000 2.326 258 K HA -0.047 3.951 4.320 -0.536 0.000 0.275 258 K C 0.710 177.306 176.600 -0.008 0.000 1.018 258 K CA 0.113 56.394 56.287 -0.010 0.000 0.962 258 K CB 0.680 33.192 32.500 0.020 0.000 0.953 258 K HN 0.111 nan 8.250 nan 0.000 0.475 259 D N 1.216 121.615 120.400 -0.001 0.000 2.363 259 D HA -0.129 4.190 4.640 -0.536 0.000 0.220 259 D C -0.009 176.274 176.300 -0.028 0.000 0.994 259 D CA 0.543 54.531 54.000 -0.019 0.000 0.890 259 D CB 0.018 40.820 40.800 0.004 0.000 0.906 259 D HN 0.529 nan 8.370 nan 0.000 0.530 260 N N 0.211 118.932 118.700 0.035 0.000 2.328 260 N HA 0.013 4.431 4.740 -0.536 0.000 0.247 260 N C -0.750 174.880 175.510 0.200 0.000 1.165 260 N CA -0.353 52.784 53.050 0.146 0.000 0.873 260 N CB 0.044 38.639 38.487 0.180 0.000 1.125 260 N HN -0.191 nan 8.380 nan 0.000 0.513 261 T N 1.314 115.884 114.554 0.026 0.000 2.749 261 T HA 0.429 4.458 4.350 -0.536 0.000 0.287 261 T C -0.983 173.682 174.700 -0.058 0.000 0.970 261 T CA -0.196 61.967 62.100 0.105 0.000 0.980 261 T CB 0.313 69.231 68.868 0.084 0.000 0.924 261 T HN 0.028 nan 8.240 nan 0.000 0.456 262 F N 2.195 122.244 119.950 0.166 0.000 2.467 262 F HA 0.555 4.757 4.527 -0.542 0.000 0.336 262 F C -0.001 175.864 175.800 0.110 0.000 1.123 262 F CA -1.061 57.017 58.000 0.130 0.000 0.964 262 F CB 1.471 40.614 39.000 0.238 0.000 1.136 262 F HN 0.184 nan 8.300 nan 0.000 0.447 263 V N 4.017 123.967 119.914 0.060 0.000 2.483 263 V HA 0.408 4.206 4.120 -0.536 0.000 0.295 263 V C -1.028 174.855 176.094 -0.351 0.000 1.035 263 V CA -0.969 61.267 62.300 -0.105 0.000 0.896 263 V CB 1.360 33.010 31.823 -0.288 0.000 0.986 263 V HN 0.529 nan 8.190 nan 0.000 0.447 264 Y N 3.917 124.132 120.300 -0.142 0.000 2.425 264 Y HA 0.704 4.918 4.550 -0.560 0.000 0.344 264 Y C 0.026 175.889 175.900 -0.061 0.000 0.969 264 Y CA -0.691 57.389 58.100 -0.033 0.000 1.052 264 Y CB 2.108 40.694 38.460 0.210 0.000 1.215 264 Y HN 0.536 nan 8.280 nan 0.000 0.451 265 M N 4.154 123.829 119.600 0.124 0.000 2.327 265 M HA 0.685 4.843 4.480 -0.536 0.000 0.298 265 M C -1.982 174.436 176.300 0.196 0.000 1.065 265 M CA -0.324 55.045 55.300 0.115 0.000 0.916 265 M CB 1.464 33.996 32.600 -0.113 0.000 1.630 265 M HN 0.876 nan 8.290 nan 0.000 0.442 266 C N 3.961 123.400 119.300 0.232 0.000 2.880 266 C HA 0.981 5.120 4.460 -0.536 0.000 0.320 266 C C 0.171 175.201 174.990 0.066 0.000 1.176 266 C CA 1.063 60.113 59.018 0.054 0.000 1.390 266 C CB 1.084 28.691 27.740 -0.223 0.000 1.846 266 C HN 1.194 nan 8.230 nan 0.000 0.478 267 G N 3.595 112.412 108.800 0.029 0.000 2.217 267 G HA2 0.064 3.703 3.960 -0.536 0.000 0.173 267 G HA3 0.064 3.703 3.960 -0.536 0.000 0.173 267 G C -1.131 173.793 174.900 0.039 0.000 1.324 267 G CA -0.472 44.656 45.100 0.047 0.000 1.225 267 G HN 0.990 nan 8.290 nan 0.000 0.494 268 L N 1.706 122.958 121.223 0.047 0.000 2.540 268 L HA 0.138 4.156 4.340 -0.536 0.000 0.276 268 L C 2.200 179.084 176.870 0.023 0.000 1.212 268 L CA 0.239 55.097 54.840 0.030 0.000 0.893 268 L CB 0.730 42.805 42.059 0.028 0.000 1.138 268 L HN 0.760 nan 8.230 nan 0.000 0.491 269 K N 2.986 123.394 120.400 0.014 0.000 2.113 269 K HA -0.176 3.822 4.320 -0.536 0.000 0.208 269 K C 1.676 178.284 176.600 0.014 0.000 1.047 269 K CA 1.735 58.031 56.287 0.015 0.000 0.928 269 K CB -0.110 32.393 32.500 0.006 0.000 0.716 269 K HN 0.941 nan 8.250 nan 0.000 0.446 270 G N 1.644 110.442 108.800 -0.004 0.000 2.534 270 G HA2 -0.198 3.441 3.960 -0.536 0.000 0.217 270 G HA3 -0.198 3.441 3.960 -0.536 0.000 0.217 270 G C 1.470 176.353 174.900 -0.027 0.000 1.128 270 G CA 0.662 45.749 45.100 -0.022 0.000 0.784 270 G HN 0.505 nan 8.290 nan 0.000 0.542 271 M N -0.347 119.248 119.600 -0.009 0.000 2.279 271 M HA 0.162 4.320 4.480 -0.536 0.000 0.264 271 M C 2.014 178.336 176.300 0.038 0.000 1.062 271 M CA 1.920 57.220 55.300 0.000 0.000 1.099 271 M CB -0.324 32.295 32.600 0.031 0.000 1.394 271 M HN 0.185 nan 8.290 nan 0.000 0.426 272 E N 1.320 121.558 120.200 0.064 0.000 2.118 272 E HA -0.212 3.816 4.350 -0.536 0.000 0.195 272 E C 2.117 178.792 176.600 0.124 0.000 0.992 272 E CA 1.440 57.914 56.400 0.123 0.000 0.804 272 E CB 0.039 29.812 29.700 0.123 0.000 0.741 272 E HN 0.634 nan 8.360 nan 0.000 0.458 273 K N -0.601 119.838 120.400 0.066 0.000 2.031 273 K HA -0.070 3.928 4.320 -0.536 0.000 0.205 273 K C 2.143 178.765 176.600 0.036 0.000 1.049 273 K CA 1.170 57.489 56.287 0.053 0.000 0.939 273 K CB -0.267 32.245 32.500 0.021 0.000 0.717 273 K HN 0.204 nan 8.250 nan 0.000 0.438 274 G N 1.481 110.283 108.800 0.005 0.000 2.450 274 G HA2 -0.223 3.415 3.960 -0.536 0.000 0.220 274 G HA3 -0.223 3.415 3.960 -0.536 0.000 0.220 274 G C 1.495 176.394 174.900 -0.002 0.000 1.130 274 G CA 0.778 45.871 45.100 -0.011 0.000 0.760 274 G HN 0.254 nan 8.290 nan 0.000 0.557 275 I N 0.609 121.199 120.570 0.033 0.000 2.202 275 I HA -0.102 3.747 4.170 -0.536 0.000 0.242 275 I C 2.270 178.406 176.117 0.031 0.000 1.091 275 I CA 1.055 62.384 61.300 0.047 0.000 1.368 275 I CB -0.142 37.940 38.000 0.136 0.000 1.058 275 I HN 0.016 nan 8.210 nan 0.000 0.410 276 D N 0.863 121.328 120.400 0.109 0.000 2.144 276 D HA -0.174 4.144 4.640 -0.536 0.000 0.199 276 D C 1.748 178.017 176.300 -0.051 0.000 0.984 276 D CA 1.159 55.225 54.000 0.109 0.000 0.834 276 D CB -0.309 40.641 40.800 0.249 0.000 0.955 276 D HN 0.272 nan 8.370 nan 0.000 0.465 277 D N 0.156 120.538 120.400 -0.030 0.000 2.104 277 D HA -0.140 4.178 4.640 -0.536 0.000 0.194 277 D C 2.145 178.365 176.300 -0.134 0.000 0.994 277 D CA 0.433 54.397 54.000 -0.060 0.000 0.830 277 D CB -0.266 40.513 40.800 -0.036 0.000 0.959 277 D HN 0.176 nan 8.370 nan 0.000 0.452 278 I N 0.765 121.245 120.570 -0.150 0.000 2.179 278 I HA -0.237 3.612 4.170 -0.536 0.000 0.242 278 I C 2.228 178.143 176.117 -0.336 0.000 1.088 278 I CA 1.045 62.227 61.300 -0.195 0.000 1.357 278 I CB -0.190 37.716 38.000 -0.156 0.000 1.051 278 I HN -0.040 nan 8.210 nan 0.000 0.409 279 M N -1.137 118.154 119.600 -0.515 0.000 2.175 279 M HA -0.094 4.064 4.480 -0.536 0.000 0.264 279 M C 2.479 178.262 176.300 -0.860 0.000 1.063 279 M CA 1.204 55.928 55.300 -0.960 0.000 1.119 279 M CB -1.421 29.971 32.600 -2.013 0.000 1.377 279 M HN 0.117 nan 8.290 nan 0.000 0.415 280 V N 0.210 119.801 119.914 -0.539 0.000 2.392 280 V HA -0.262 3.537 4.120 -0.536 0.000 0.249 280 V C 2.329 178.282 176.094 -0.236 0.000 1.059 280 V CA 2.047 64.227 62.300 -0.200 0.000 1.051 280 V CB -0.357 31.454 31.823 -0.020 0.000 0.658 280 V HN 0.458 nan 8.190 nan 0.000 0.455 281 S N -0.133 115.403 115.700 -0.273 0.000 2.355 281 S HA -0.117 4.032 4.470 -0.536 0.000 0.222 281 S C 1.805 176.188 174.600 -0.361 0.000 1.031 281 S CA 1.670 59.720 58.200 -0.251 0.000 0.993 281 S CB -0.358 62.719 63.200 -0.204 0.000 0.859 281 S HN 0.504 nan 8.310 nan 0.000 0.453 282 L N 1.359 122.270 121.223 -0.520 0.000 1.989 282 L HA -0.195 3.824 4.340 -0.536 0.000 0.211 282 L C 2.882 179.073 176.870 -1.132 0.000 1.071 282 L CA 1.441 55.799 54.840 -0.803 0.000 0.749 282 L CB -0.770 40.732 42.059 -0.930 0.000 0.890 282 L HN 0.348 nan 8.230 nan 0.000 0.431 283 A N -0.257 121.839 122.820 -1.207 0.000 1.908 283 A HA -0.217 3.782 4.320 -0.536 0.000 0.218 283 A C 2.503 179.876 177.584 -0.351 0.000 1.181 283 A CA 1.883 53.417 52.037 -0.839 0.000 0.627 283 A CB -0.812 18.030 19.000 -0.264 0.000 0.818 283 A HN 0.452 nan 8.150 nan 0.000 0.445 284 A N 0.084 122.736 122.820 -0.281 0.000 1.851 284 A HA -0.197 3.802 4.320 -0.536 0.000 0.216 284 A C 2.007 179.500 177.584 -0.151 0.000 1.195 284 A CA 2.023 53.965 52.037 -0.158 0.000 0.622 284 A CB -0.462 18.457 19.000 -0.135 0.000 0.831 284 A HN 0.358 nan 8.150 nan 0.000 0.444 285 K N 0.014 120.295 120.400 -0.198 0.000 2.211 285 K HA -0.159 3.840 4.320 -0.536 0.000 0.204 285 K C 0.873 177.407 176.600 -0.110 0.000 1.047 285 K CA 1.589 57.788 56.287 -0.147 0.000 0.935 285 K CB -0.699 31.703 32.500 -0.164 0.000 0.728 285 K HN 0.574 nan 8.250 nan 0.000 0.452 286 D N -0.390 119.924 120.400 -0.143 0.000 2.325 286 D HA 0.104 4.422 4.640 -0.536 0.000 0.225 286 D C 0.332 176.641 176.300 0.014 0.000 1.096 286 D CA 0.471 54.468 54.000 -0.006 0.000 0.844 286 D CB 0.067 40.956 40.800 0.149 0.000 0.925 286 D HN 0.322 nan 8.370 nan 0.000 0.513 287 G N 0.934 109.717 108.800 -0.028 0.000 2.273 287 G HA2 -0.225 3.413 3.960 -0.536 0.000 0.280 287 G HA3 -0.225 3.413 3.960 -0.536 0.000 0.280 287 G C 0.027 174.929 174.900 0.004 0.000 1.047 287 G CA 0.264 45.357 45.100 -0.012 0.000 0.869 287 G HN 0.300 nan 8.290 nan 0.000 0.502 288 I N -0.591 119.981 120.570 0.003 0.000 2.689 288 I HA 0.468 4.317 4.170 -0.536 0.000 0.299 288 I C -0.556 175.592 176.117 0.052 0.000 1.059 288 I CA -1.621 59.702 61.300 0.039 0.000 1.055 288 I CB 1.978 40.042 38.000 0.106 0.000 1.243 288 I HN 0.102 nan 8.210 nan 0.000 0.425 289 D N 3.808 124.259 120.400 0.085 0.000 2.373 289 D HA 0.101 4.420 4.640 -0.536 0.000 0.227 289 D C 0.827 177.244 176.300 0.195 0.000 1.091 289 D CA -0.342 53.718 54.000 0.100 0.000 0.840 289 D CB 0.997 41.827 40.800 0.050 0.000 1.060 289 D HN 0.558 nan 8.370 nan 0.000 0.502 290 W N 4.374 125.678 121.300 0.007 0.000 2.342 290 W HA -0.263 4.071 4.660 -0.544 0.000 0.297 290 W C 0.880 177.391 176.519 -0.014 0.000 1.213 290 W CA 0.406 57.767 57.345 0.027 0.000 1.251 290 W CB 0.093 29.516 29.460 -0.061 0.000 1.136 290 W HN 0.445 nan 8.180 nan 0.000 0.526 291 I N 1.427 121.933 120.570 -0.106 0.000 2.118 291 I HA -0.334 3.515 4.170 -0.536 0.000 0.241 291 I C 2.283 178.249 176.117 -0.253 0.000 1.070 291 I CA 1.924 63.090 61.300 -0.224 0.000 1.327 291 I CB -1.264 36.684 38.000 -0.086 0.000 1.034 291 I HN -0.122 nan 8.210 nan 0.000 0.405 292 E N -0.906 119.222 120.200 -0.120 0.000 2.072 292 E HA -0.185 3.843 4.350 -0.536 0.000 0.190 292 E C 2.156 178.709 176.600 -0.078 0.000 0.982 292 E CA 0.911 57.263 56.400 -0.081 0.000 0.803 292 E CB -0.531 29.166 29.700 -0.005 0.000 0.755 292 E HN 0.469 nan 8.360 nan 0.000 0.453 293 Y N 1.614 121.796 120.300 -0.195 0.000 2.181 293 Y HA -0.180 4.051 4.550 -0.533 0.000 0.288 293 Y C 2.168 177.788 175.900 -0.467 0.000 1.146 293 Y CA 1.762 59.752 58.100 -0.184 0.000 1.164 293 Y CB -0.186 38.327 38.460 0.089 0.000 0.982 293 Y HN -0.042 nan 8.280 nan 0.000 0.515 294 K N 0.079 119.871 120.400 -1.012 0.000 2.057 294 K HA -0.233 3.766 4.320 -0.536 0.000 0.207 294 K C 2.497 178.653 176.600 -0.739 0.000 1.049 294 K CA 1.358 56.822 56.287 -1.371 0.000 0.931 294 K CB -0.243 31.154 32.500 -1.838 0.000 0.714 294 K HN 0.197 nan 8.250 nan 0.000 0.440 295 R N 0.272 120.472 120.500 -0.500 0.000 2.083 295 R HA -0.137 3.882 4.340 -0.536 0.000 0.237 295 R C 1.821 177.980 176.300 -0.235 0.000 1.137 295 R CA 2.245 58.170 56.100 -0.292 0.000 0.951 295 R CB -0.574 29.605 30.300 -0.201 0.000 0.851 295 R HN 0.265 nan 8.270 nan 0.000 0.434 296 T N 2.069 116.478 114.554 -0.242 0.000 2.652 296 T HA -0.147 3.881 4.350 -0.536 0.000 0.267 296 T C 1.987 176.549 174.700 -0.230 0.000 1.039 296 T CA 1.573 63.563 62.100 -0.183 0.000 1.153 296 T CB -0.302 68.490 68.868 -0.126 0.000 0.863 296 T HN 0.185 nan 8.240 nan 0.000 0.428 297 L N 0.532 121.524 121.223 -0.386 0.000 1.990 297 L HA -0.195 3.824 4.340 -0.536 0.000 0.213 297 L C 2.741 179.531 176.870 -0.133 0.000 1.072 297 L CA 1.651 56.307 54.840 -0.306 0.000 0.755 297 L CB -0.535 41.296 42.059 -0.380 0.000 0.889 297 L HN 0.262 nan 8.230 nan 0.000 0.432 298 K N 0.488 120.814 120.400 -0.123 0.000 2.032 298 K HA -0.229 3.770 4.320 -0.536 0.000 0.209 298 K C 2.090 178.677 176.600 -0.022 0.000 1.048 298 K CA 1.981 58.257 56.287 -0.018 0.000 0.927 298 K CB -0.187 32.288 32.500 -0.042 0.000 0.712 298 K HN 0.419 nan 8.250 nan 0.000 0.441 299 K N 0.340 120.707 120.400 -0.056 0.000 2.148 299 K HA -0.000 3.999 4.320 -0.536 0.000 0.204 299 K C 1.768 178.362 176.600 -0.010 0.000 1.050 299 K CA 1.379 57.649 56.287 -0.027 0.000 0.942 299 K CB -0.044 32.434 32.500 -0.037 0.000 0.724 299 K HN 0.023 nan 8.250 nan 0.000 0.446 300 A N 1.541 124.339 122.820 -0.037 0.000 2.259 300 A HA 0.033 4.032 4.320 -0.536 0.000 0.208 300 A C -0.156 177.427 177.584 -0.002 0.000 1.201 300 A CA 0.340 52.361 52.037 -0.026 0.000 0.824 300 A CB -0.504 18.448 19.000 -0.080 0.000 0.838 300 A HN 0.510 nan 8.150 nan 0.000 0.485 301 E N -1.757 118.460 120.200 0.028 0.000 2.868 301 E HA -0.268 3.761 4.350 -0.536 0.000 0.278 301 E C 0.354 177.004 176.600 0.084 0.000 1.009 301 E CA 1.000 57.458 56.400 0.096 0.000 0.856 301 E CB -1.668 28.151 29.700 0.198 0.000 1.428 301 E HN 0.860 nan 8.360 nan 0.000 0.423 302 Q N -0.677 119.088 119.800 -0.059 0.000 2.194 302 Q HA 0.112 4.131 4.340 -0.536 0.000 0.214 302 Q C -0.072 175.941 176.000 0.022 0.000 0.838 302 Q CA -0.073 55.630 55.803 -0.166 0.000 0.972 302 Q CB 0.765 29.276 28.738 -0.379 0.000 1.131 302 Q HN 0.378 nan 8.270 nan 0.000 0.498 303 W N 2.169 123.374 121.300 -0.157 0.000 2.481 303 W HA 0.342 4.704 4.660 -0.497 0.000 0.285 303 W C -1.725 174.728 176.519 -0.109 0.000 1.017 303 W CA -0.508 56.769 57.345 -0.114 0.000 1.499 303 W CB 0.596 29.996 29.460 -0.101 0.000 1.381 303 W HN -0.044 nan 8.180 nan 0.000 0.390 304 N N 3.899 122.395 118.700 -0.340 0.000 2.425 304 N HA 0.372 4.790 4.740 -0.536 0.000 0.268 304 N C -0.849 174.552 175.510 -0.183 0.000 0.991 304 N CA -0.228 52.678 53.050 -0.239 0.000 0.931 304 N CB 2.680 40.934 38.487 -0.389 0.000 1.130 304 N HN -0.024 nan 8.380 nan 0.000 0.493 305 V N 1.532 121.419 119.914 -0.044 0.000 2.540 305 V HA 0.365 4.164 4.120 -0.536 0.000 0.302 305 V C -0.028 176.090 176.094 0.040 0.000 1.035 305 V CA -0.659 61.640 62.300 -0.002 0.000 0.873 305 V CB 2.168 34.020 31.823 0.048 0.000 0.992 305 V HN 0.633 nan 8.190 nan 0.000 0.428 306 E N 3.029 123.253 120.200 0.039 0.000 2.761 306 E HA 0.520 4.549 4.350 -0.536 0.000 0.266 306 E C -1.158 175.449 176.600 0.011 0.000 1.097 306 E CA -0.201 56.213 56.400 0.023 0.000 0.773 306 E CB 1.815 31.523 29.700 0.014 0.000 1.453 306 E HN 0.688 nan 8.360 nan 0.000 0.388 307 V N -0.013 119.913 119.914 0.019 0.000 3.046 307 V HA 0.939 4.737 4.120 -0.536 0.000 0.316 307 V C -0.196 175.901 176.094 0.006 0.000 1.104 307 V CA -0.474 61.836 62.300 0.016 0.000 1.006 307 V CB 1.781 33.624 31.823 0.033 0.000 1.058 307 V HN 0.494 nan 8.190 nan 0.000 0.440 308 S N 0.000 115.700 115.700 0.000 0.000 2.498 308 S HA 0.000 4.149 4.470 -0.536 0.000 0.327 308 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 308 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 308 S HN 0.000 nan 8.310 nan 0.000 0.517