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 3k2g_1_C DATA FIRST_RESID -2 DATA SEQUENCE SLXXSELSPC HVRSGRIXTV DGPIPSSALG HTLXHEHLQN DCRCWWNPPQ DATA SEQUENCE EPERQYLAEA PISIEILSEL RQDPFVNKHN IALDDLDLAI AEVKQFAAVG DATA SEQUENCE GRSIVDPTCR GIGRDPVKLR RISAETGVQV VXGAGYYLAS SXPETAARLS DATA SEQUENCE ADDIADEIVA EALEGTDGTD ARIGLIGEIG VSSDFTAEEE KSLRGAARAQ DATA SEQUENCE VRTGLPLXVH LPGWFRLAHR VLDLVEEEGA DLRHTVLCHX NPSHXDPVYQ DATA SEQUENCE ATLAQRGAFL EFDXIGXDFF YADQGVQCPS DDEVARAILG LADHGYLDRI DATA SEQUENCE LLSHDVFVKX XLTRYGGNGY AFVTKHFLPR LRRHGLDDAA LETLXVTNPR DATA SEQUENCE RVFDASIEGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.599 174.600 -0.002 0.000 1.055 -2 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 -2 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 3 E N 2.461 122.650 120.200 -0.018 0.000 2.603 3 E HA 0.296 4.647 4.350 0.000 0.000 0.211 3 E C -0.313 176.283 176.600 -0.006 0.000 0.995 3 E CA -0.170 56.226 56.400 -0.005 0.000 0.990 3 E CB 0.445 30.145 29.700 -0.000 0.000 1.036 3 E HN 0.531 nan 8.360 nan 0.000 0.475 4 L N 1.819 123.024 121.223 -0.031 0.000 2.490 4 L HA 0.037 4.378 4.340 0.000 0.000 0.274 4 L C 0.849 177.753 176.870 0.057 0.000 1.201 4 L CA 0.007 54.825 54.840 -0.036 0.000 0.869 4 L CB 0.627 42.564 42.059 -0.203 0.000 1.123 4 L HN 0.057 nan 8.230 nan 0.000 0.484 5 S N 4.422 120.185 115.700 0.105 0.000 2.572 5 S HA 0.181 4.651 4.470 0.000 0.000 0.279 5 S C -1.200 173.499 174.600 0.165 0.000 1.341 5 S CA -1.178 57.088 58.200 0.110 0.000 1.043 5 S CB 0.872 64.130 63.200 0.096 0.000 0.887 5 S HN 0.489 nan 8.310 nan 0.000 0.516 6 P HA 0.050 nan 4.420 nan 0.000 0.228 6 P C 0.200 177.497 177.300 -0.005 0.000 1.151 6 P CA 0.649 63.790 63.100 0.068 0.000 0.770 6 P CB -0.312 31.405 31.700 0.029 0.000 0.786 7 C N 0.301 119.600 119.300 -0.002 0.000 2.513 7 C HA 0.241 4.702 4.460 0.000 0.000 0.281 7 C C 0.996 175.964 174.990 -0.036 0.000 1.501 7 C CA -0.693 58.286 59.018 -0.064 0.000 1.749 7 C CB -2.456 25.262 27.740 -0.037 0.000 2.955 7 C HN 0.380 nan 8.230 nan 0.000 0.532 8 H N -1.397 117.679 119.070 0.010 0.000 2.660 8 H HA 0.304 4.860 4.556 0.000 0.000 0.374 8 H C 1.294 176.611 175.328 -0.019 0.000 1.291 8 H CA -0.061 55.984 56.048 -0.003 0.000 1.437 8 H CB 0.453 30.207 29.762 -0.013 0.000 1.509 8 H HN 0.038 nan 8.280 nan 0.000 0.614 9 V N -1.737 118.207 119.914 0.050 0.000 2.982 9 V HA -0.100 4.021 4.120 0.000 0.000 0.265 9 V C 1.392 177.465 176.094 -0.036 0.000 1.122 9 V CA 1.353 63.594 62.300 -0.099 0.000 1.143 9 V CB -0.691 30.847 31.823 -0.475 0.000 0.726 9 V HN 0.714 nan 8.190 nan 0.000 0.507 10 R N 0.581 121.150 120.500 0.114 0.000 2.546 10 R HA 0.280 4.621 4.340 0.000 0.000 0.320 10 R C 1.948 178.192 176.300 -0.092 0.000 1.021 10 R CA 0.797 56.956 56.100 0.098 0.000 1.088 10 R CB 0.533 30.985 30.300 0.253 0.000 1.278 10 R HN 0.797 nan 8.270 nan 0.000 0.557 11 S N -1.361 114.050 115.700 -0.481 0.000 2.470 11 S HA 0.082 4.552 4.470 0.000 0.000 0.222 11 S C 1.448 175.937 174.600 -0.185 0.000 1.024 11 S CA 0.731 58.656 58.200 -0.458 0.000 0.931 11 S CB 0.453 63.242 63.200 -0.684 0.000 0.791 11 S HN 0.372 nan 8.310 nan 0.000 0.513 12 G N 1.206 109.929 108.800 -0.128 0.000 2.157 12 G HA2 -0.224 3.736 3.960 0.000 0.000 0.248 12 G HA3 -0.224 3.736 3.960 0.000 0.000 0.248 12 G C 0.094 174.957 174.900 -0.061 0.000 0.979 12 G CA 0.156 45.222 45.100 -0.057 0.000 0.650 12 G HN 0.646 nan 8.290 nan 0.000 0.529 13 R N -0.977 119.467 120.500 -0.094 0.000 2.919 13 R HA 0.886 5.226 4.340 0.000 0.000 0.260 13 R C 0.013 176.257 176.300 -0.094 0.000 1.067 13 R CA -0.834 55.213 56.100 -0.088 0.000 1.003 13 R CB 1.518 31.764 30.300 -0.090 0.000 1.192 13 R HN 0.220 nan 8.270 nan 0.000 0.488 17 V N -1.414 118.473 119.914 -0.046 0.000 3.078 17 V HA 0.164 4.284 4.120 0.000 0.000 0.265 17 V C 0.891 176.968 176.094 -0.029 0.000 1.122 17 V CA 1.692 63.973 62.300 -0.032 0.000 1.141 17 V CB -0.805 31.001 31.823 -0.028 0.000 0.735 17 V HN 0.816 nan 8.190 nan 0.000 0.498 18 D N 0.897 121.276 120.400 -0.033 0.000 2.402 18 D HA 0.466 5.107 4.640 0.000 0.000 0.216 18 D C 1.033 177.315 176.300 -0.030 0.000 1.128 18 D CA 1.155 55.138 54.000 -0.028 0.000 0.833 18 D CB 0.969 41.753 40.800 -0.028 0.000 0.971 18 D HN 0.748 nan 8.370 nan 0.000 0.503 19 G N 2.076 110.856 108.800 -0.034 0.000 2.462 19 G HA2 -0.108 3.853 3.960 0.000 0.000 0.685 19 G HA3 -0.108 3.853 3.960 0.000 0.000 0.685 19 G C -2.996 171.876 174.900 -0.047 0.000 1.295 19 G CA -1.127 43.953 45.100 -0.034 0.000 0.941 19 G HN -0.128 nan 8.290 nan 0.000 0.554 20 P HA 0.599 nan 4.420 nan 0.000 0.274 20 P C -0.051 177.212 177.300 -0.061 0.000 1.231 20 P CA -0.068 62.997 63.100 -0.057 0.000 0.790 20 P CB 1.078 32.750 31.700 -0.047 0.000 0.951 21 I N -2.472 118.051 120.570 -0.078 0.000 2.894 21 I HA 0.588 4.758 4.170 0.000 0.000 0.302 21 I C -2.959 173.113 176.117 -0.074 0.000 1.188 21 I CA -3.402 57.855 61.300 -0.071 0.000 1.014 21 I CB 2.575 40.526 38.000 -0.082 0.000 1.242 21 I HN 0.061 nan 8.210 nan 0.000 0.430 22 P HA 0.058 nan 4.420 nan 0.000 0.271 22 P C 0.720 177.988 177.300 -0.053 0.000 1.218 22 P CA -0.094 62.977 63.100 -0.048 0.000 0.780 22 P CB 1.351 33.032 31.700 -0.032 0.000 0.901 23 S N 1.290 116.965 115.700 -0.043 0.000 2.440 23 S HA -0.174 4.296 4.470 0.000 0.000 0.238 23 S C 1.788 176.380 174.600 -0.013 0.000 1.010 23 S CA 1.566 59.748 58.200 -0.031 0.000 0.972 23 S CB -1.447 61.762 63.200 0.015 0.000 0.774 23 S HN 0.599 nan 8.310 nan 0.000 0.501 24 S N 1.496 117.191 115.700 -0.008 0.000 2.474 24 S HA 0.289 4.759 4.470 0.000 0.000 0.235 24 S C 1.735 176.332 174.600 -0.006 0.000 0.997 24 S CA 0.431 58.632 58.200 0.001 0.000 0.949 24 S CB -0.523 62.678 63.200 0.002 0.000 0.766 24 S HN 0.798 nan 8.310 nan 0.000 0.517 25 A N 0.728 123.534 122.820 -0.023 0.000 2.238 25 A HA 0.440 4.760 4.320 0.000 0.000 0.210 25 A C 1.847 179.412 177.584 -0.032 0.000 1.179 25 A CA 0.128 52.148 52.037 -0.027 0.000 0.827 25 A CB -0.483 18.494 19.000 -0.037 0.000 0.856 25 A HN 0.450 nan 8.150 nan 0.000 0.488 26 L N -0.212 120.987 121.223 -0.039 0.000 2.012 26 L HA 0.106 4.446 4.340 0.000 0.000 0.210 26 L C 1.637 178.513 176.870 0.010 0.000 1.073 26 L CA 1.829 56.643 54.840 -0.043 0.000 0.748 26 L CB -0.974 41.050 42.059 -0.057 0.000 0.891 26 L HN 0.685 nan 8.230 nan 0.000 0.431 27 G N -1.746 107.070 108.800 0.027 0.000 2.578 27 G HA2 -0.394 3.566 3.960 0.000 0.000 0.275 27 G HA3 -0.394 3.566 3.960 0.000 0.000 0.275 27 G C -0.090 174.870 174.900 0.100 0.000 1.271 27 G CA 0.328 45.462 45.100 0.057 0.000 0.941 27 G HN 0.685 nan 8.290 nan 0.000 0.564 28 H N 1.736 120.820 119.070 0.023 0.000 3.184 28 H HA 0.379 4.935 4.556 0.000 0.000 0.274 28 H C 0.077 175.508 175.328 0.173 0.000 0.962 28 H CA 1.495 57.582 56.048 0.065 0.000 1.441 28 H CB -0.401 29.349 29.762 -0.020 0.000 1.518 28 H HN 0.532 nan 8.280 nan 0.000 0.539 29 T N 6.258 120.917 114.554 0.175 0.000 2.893 29 T HA 0.441 4.791 4.350 0.000 0.000 0.291 29 T C 0.312 175.146 174.700 0.222 0.000 1.028 29 T CA -0.720 61.545 62.100 0.275 0.000 0.995 29 T CB 1.913 70.869 68.868 0.145 0.000 1.051 29 T HN 0.413 nan 8.240 nan 0.000 0.470 33 E N 2.986 123.150 120.200 -0.061 0.000 2.356 33 E HA 0.253 4.604 4.350 0.000 0.000 0.275 33 E C -0.943 175.546 176.600 -0.185 0.000 0.904 33 E CA -0.875 55.552 56.400 0.045 0.000 0.757 33 E CB 1.910 31.696 29.700 0.144 0.000 1.232 33 E HN 0.518 nan 8.360 nan 0.000 0.442 34 H N 2.286 121.490 119.070 0.223 0.000 2.504 34 H HA 0.328 4.884 4.556 0.000 0.000 0.322 34 H C 0.906 176.346 175.328 0.187 0.000 1.055 34 H CA -0.236 55.898 56.048 0.144 0.000 1.231 34 H CB 1.617 31.476 29.762 0.163 0.000 1.417 34 H HN 0.326 nan 8.280 nan 0.000 0.472 35 L N 0.933 122.259 121.223 0.173 0.000 2.354 35 L HA 0.095 4.435 4.340 0.000 0.000 0.212 35 L C 0.326 177.279 176.870 0.140 0.000 1.091 35 L CA 0.692 55.608 54.840 0.125 0.000 0.828 35 L CB 0.291 42.345 42.059 -0.009 0.000 0.973 35 L HN 0.398 nan 8.230 nan 0.000 0.461 36 Q N 0.789 120.665 119.800 0.127 0.000 2.353 36 Q HA 0.387 4.727 4.340 0.000 0.000 0.275 36 Q C -1.538 174.518 176.000 0.094 0.000 1.029 36 Q CA -0.369 55.492 55.803 0.097 0.000 0.848 36 Q CB 2.688 31.464 28.738 0.063 0.000 1.390 36 Q HN 0.242 nan 8.270 nan 0.000 0.401 37 N N -0.124 118.618 118.700 0.070 0.000 3.339 37 N HA 0.410 5.150 4.740 0.000 0.000 0.275 37 N C -1.878 173.658 175.510 0.043 0.000 1.514 37 N CA -0.553 52.520 53.050 0.040 0.000 0.879 37 N CB 1.001 39.481 38.487 -0.011 0.000 1.557 37 N HN 0.326 nan 8.380 nan 0.000 0.524 38 D N -0.819 119.610 120.400 0.048 0.000 2.479 38 D HA 0.406 5.047 4.640 0.000 0.000 0.246 38 D C -0.924 175.470 176.300 0.156 0.000 1.336 38 D CA -0.419 53.634 54.000 0.089 0.000 0.967 38 D CB 0.738 41.586 40.800 0.080 0.000 1.275 38 D HN 0.614 nan 8.370 nan 0.000 0.577 39 C N 4.041 123.469 119.300 0.212 0.000 2.778 39 C HA 0.242 4.702 4.460 0.000 0.000 0.294 39 C C 2.105 177.364 174.990 0.447 0.000 1.331 39 C CA -0.320 58.924 59.018 0.378 0.000 1.741 39 C CB -1.038 26.958 27.740 0.426 0.000 2.106 39 C HN 0.616 nan 8.230 nan 0.000 0.603 40 R N -0.008 120.661 120.500 0.283 0.000 2.117 40 R HA -0.200 4.140 4.340 0.000 0.000 0.243 40 R C 1.879 178.316 176.300 0.229 0.000 1.143 40 R CA 1.762 57.989 56.100 0.212 0.000 0.968 40 R CB -0.572 29.779 30.300 0.085 0.000 0.863 40 R HN 0.526 nan 8.270 nan 0.000 0.444 41 C N -0.913 118.507 119.300 0.199 0.000 2.409 41 C HA -0.096 4.364 4.460 0.000 0.000 0.284 41 C C 1.678 176.515 174.990 -0.256 0.000 1.354 41 C CA 0.125 59.102 59.018 -0.068 0.000 1.787 41 C CB -0.844 26.717 27.740 -0.299 0.000 1.900 41 C HN 0.613 nan 8.230 nan 0.000 0.520 42 W N 0.083 121.365 121.300 -0.030 0.000 3.330 42 W HA 0.186 4.846 4.660 0.000 0.000 0.348 42 W C 1.100 177.502 176.519 -0.195 0.000 1.205 42 W CA -0.786 56.371 57.345 -0.313 0.000 1.841 42 W CB -0.438 28.554 29.460 -0.781 0.000 1.084 42 W HN 0.518 nan 8.180 nan 0.000 0.665 43 W N 3.413 124.734 121.300 0.035 0.000 2.295 43 W HA -0.063 4.597 4.660 0.000 0.000 0.335 43 W C -0.694 175.841 176.519 0.027 0.000 1.351 43 W CA 0.191 57.591 57.345 0.093 0.000 1.273 43 W CB 0.276 29.775 29.460 0.065 0.000 1.214 43 W HN -0.114 nan 8.180 nan 0.000 0.563 44 N N 7.444 125.965 118.700 -0.299 0.000 2.816 44 N HA 0.340 5.080 4.740 0.000 0.000 0.236 44 N C -2.654 172.323 175.510 -0.890 0.000 1.076 44 N CA -2.205 50.558 53.050 -0.478 0.000 0.902 44 N CB 0.659 39.081 38.487 -0.109 0.000 1.149 44 N HN 0.045 nan 8.380 nan 0.000 0.506 45 P HA 0.044 nan 4.420 nan 0.000 0.261 45 P C -2.582 174.406 177.300 -0.520 0.000 1.183 45 P CA -0.609 61.763 63.100 -1.214 0.000 0.761 45 P CB 0.018 31.289 31.700 -0.715 0.000 0.785 46 P HA 0.061 nan 4.420 nan 0.000 0.276 46 P C 0.041 177.278 177.300 -0.106 0.000 1.243 46 P CA 0.048 63.048 63.100 -0.168 0.000 0.768 46 P CB 0.989 32.624 31.700 -0.109 0.000 0.856 47 Q N 0.679 120.428 119.800 -0.085 0.000 2.384 47 Q HA 0.063 4.403 4.340 0.000 0.000 0.207 47 Q C -0.056 175.930 176.000 -0.022 0.000 0.904 47 Q CA 0.665 56.438 55.803 -0.051 0.000 0.933 47 Q CB 0.217 28.923 28.738 -0.053 0.000 1.077 47 Q HN 0.590 nan 8.270 nan 0.000 0.522 48 E N 1.306 121.495 120.200 -0.019 0.000 2.289 48 E HA 0.085 4.435 4.350 0.000 0.000 0.278 48 E C -1.792 174.820 176.600 0.020 0.000 1.032 48 E CA -1.822 54.580 56.400 0.003 0.000 0.854 48 E CB 0.662 30.366 29.700 0.007 0.000 1.046 48 E HN -0.087 nan 8.360 nan 0.000 0.409 49 P HA -0.163 nan 4.420 nan 0.000 0.217 49 P C 0.614 177.958 177.300 0.073 0.000 1.150 49 P CA 1.034 64.160 63.100 0.044 0.000 0.832 49 P CB 0.352 32.073 31.700 0.035 0.000 0.787 50 E N -0.332 119.913 120.200 0.075 0.000 2.204 50 E HA -0.112 4.239 4.350 0.000 0.000 0.194 50 E C 1.487 178.210 176.600 0.205 0.000 0.989 50 E CA 0.907 57.377 56.400 0.117 0.000 0.824 50 E CB -0.379 29.373 29.700 0.087 0.000 0.756 50 E HN 0.420 nan 8.360 nan 0.000 0.477 51 R N 0.553 121.120 120.500 0.111 0.000 2.388 51 R HA 0.126 4.466 4.340 0.000 0.000 0.247 51 R C 1.671 177.924 176.300 -0.079 0.000 0.931 51 R CA -0.126 55.980 56.100 0.009 0.000 1.082 51 R CB 0.314 30.588 30.300 -0.043 0.000 1.135 51 R HN 0.033 nan 8.270 nan 0.000 0.525 52 Q N 0.268 120.099 119.800 0.052 0.000 2.119 52 Q HA -0.178 4.162 4.340 0.000 0.000 0.201 52 Q C 1.756 177.778 176.000 0.037 0.000 0.972 52 Q CA 1.502 57.336 55.803 0.052 0.000 0.847 52 Q CB -0.290 28.505 28.738 0.094 0.000 0.903 52 Q HN 0.620 nan 8.270 nan 0.000 0.433 53 Y N -0.926 119.400 120.300 0.043 0.000 2.483 53 Y HA -0.064 4.486 4.550 0.000 0.000 0.291 53 Y C 1.715 177.642 175.900 0.045 0.000 1.143 53 Y CA 0.580 58.703 58.100 0.037 0.000 1.289 53 Y CB -0.727 37.747 38.460 0.023 0.000 0.983 53 Y HN -0.044 nan 8.280 nan 0.000 0.556 54 L N 0.284 121.071 121.223 -0.726 0.000 2.395 54 L HA 0.039 4.379 4.340 0.000 0.000 0.218 54 L C 2.723 179.523 176.870 -0.116 0.000 1.130 54 L CA 0.651 55.195 54.840 -0.494 0.000 0.826 54 L CB -0.525 41.204 42.059 -0.551 0.000 0.941 54 L HN 0.445 nan 8.230 nan 0.000 0.451 55 A N -0.119 122.702 122.820 0.002 0.000 1.874 55 A HA -0.158 4.163 4.320 0.000 0.000 0.214 55 A C 2.176 179.822 177.584 0.105 0.000 1.189 55 A CA 1.419 53.582 52.037 0.210 0.000 0.615 55 A CB -0.186 19.052 19.000 0.396 0.000 0.830 55 A HN 0.265 nan 8.150 nan 0.000 0.443 56 E N -0.434 119.797 120.200 0.051 0.000 2.340 56 E HA 0.367 4.717 4.350 0.000 0.000 0.194 56 E C 0.815 177.412 176.600 -0.005 0.000 0.996 56 E CA 0.479 56.880 56.400 0.002 0.000 0.869 56 E CB -0.035 29.669 29.700 0.007 0.000 0.835 56 E HN 0.539 nan 8.360 nan 0.000 0.493 57 A N 2.256 125.088 122.820 0.020 0.000 2.445 57 A HA 0.287 4.608 4.320 0.000 0.000 0.242 57 A C -2.182 175.389 177.584 -0.021 0.000 1.075 57 A CA -0.949 51.097 52.037 0.015 0.000 0.777 57 A CB -0.266 18.779 19.000 0.075 0.000 1.013 57 A HN 0.064 nan 8.150 nan 0.000 0.493 58 P HA 0.277 nan 4.420 nan 0.000 0.277 58 P C -0.429 176.877 177.300 0.009 0.000 1.240 58 P CA -0.299 62.681 63.100 -0.201 0.000 0.798 58 P CB 0.584 32.083 31.700 -0.335 0.000 0.979 59 I N 1.622 122.296 120.570 0.173 0.000 2.741 59 I HA -0.035 4.135 4.170 0.000 0.000 0.288 59 I C 1.137 177.327 176.117 0.120 0.000 1.192 59 I CA 1.192 62.529 61.300 0.063 0.000 1.426 59 I CB -0.185 37.711 38.000 -0.173 0.000 1.367 59 I HN 0.444 nan 8.210 nan 0.000 0.563 60 S N 5.737 121.496 115.700 0.099 0.000 2.627 60 S HA 0.433 4.903 4.470 0.000 0.000 0.283 60 S C 0.632 175.287 174.600 0.091 0.000 1.127 60 S CA -0.925 57.340 58.200 0.109 0.000 0.863 60 S CB 1.730 64.978 63.200 0.080 0.000 1.121 60 S HN 0.662 nan 8.310 nan 0.000 0.479 61 I N 1.330 121.949 120.570 0.082 0.000 2.264 61 I HA -0.200 3.970 4.170 0.000 0.000 0.248 61 I C 2.520 178.669 176.117 0.052 0.000 1.111 61 I CA 2.085 63.423 61.300 0.063 0.000 1.382 61 I CB -0.181 37.849 38.000 0.050 0.000 1.060 61 I HN 0.941 nan 8.210 nan 0.000 0.418 62 E N 1.573 121.804 120.200 0.052 0.000 2.347 62 E HA -0.204 4.146 4.350 0.000 0.000 0.196 62 E C 1.695 178.336 176.600 0.068 0.000 1.008 62 E CA 1.433 57.863 56.400 0.050 0.000 0.852 62 E CB -0.444 29.280 29.700 0.040 0.000 0.783 62 E HN 0.812 nan 8.360 nan 0.000 0.505 63 I N -2.516 118.101 120.570 0.078 0.000 3.976 63 I HA 0.177 4.347 4.170 0.000 0.000 0.337 63 I C 1.822 177.960 176.117 0.035 0.000 1.359 63 I CA -0.409 60.946 61.300 0.091 0.000 1.098 63 I CB -0.048 38.024 38.000 0.120 0.000 1.027 63 I HN -0.156 nan 8.210 nan 0.000 0.394 64 L N 0.668 121.907 121.223 0.026 0.000 2.042 64 L HA -0.170 4.170 4.340 0.000 0.000 0.210 64 L C 2.823 179.688 176.870 -0.009 0.000 1.076 64 L CA 1.785 56.625 54.840 -0.000 0.000 0.749 64 L CB -0.644 41.426 42.059 0.019 0.000 0.893 64 L HN 0.476 nan 8.230 nan 0.000 0.432 65 S N -0.368 115.340 115.700 0.012 0.000 2.353 65 S HA -0.202 4.268 4.470 0.000 0.000 0.222 65 S C 1.950 176.549 174.600 -0.002 0.000 1.035 65 S CA 1.412 59.619 58.200 0.012 0.000 1.025 65 S CB -0.095 63.117 63.200 0.022 0.000 0.902 65 S HN 0.365 nan 8.310 nan 0.000 0.440 66 E N 1.195 121.398 120.200 0.005 0.000 2.077 66 E HA -0.081 4.269 4.350 0.000 0.000 0.193 66 E C 2.183 178.744 176.600 -0.065 0.000 0.989 66 E CA 0.963 57.357 56.400 -0.011 0.000 0.800 66 E CB -0.617 29.089 29.700 0.010 0.000 0.746 66 E HN 0.548 nan 8.360 nan 0.000 0.452 67 L N 0.314 121.478 121.223 -0.098 0.000 2.079 67 L HA -0.159 4.182 4.340 0.000 0.000 0.210 67 L C 2.549 179.252 176.870 -0.279 0.000 1.081 67 L CA 1.112 55.839 54.840 -0.188 0.000 0.752 67 L CB -0.396 41.539 42.059 -0.207 0.000 0.896 67 L HN 0.052 nan 8.230 nan 0.000 0.433 68 R N -0.223 120.162 120.500 -0.192 0.000 2.193 68 R HA -0.121 4.220 4.340 0.000 0.000 0.229 68 R C 1.728 177.990 176.300 -0.063 0.000 1.110 68 R CA 0.721 56.733 56.100 -0.147 0.000 0.988 68 R CB -0.037 30.297 30.300 0.058 0.000 0.871 68 R HN 0.433 nan 8.270 nan 0.000 0.458 69 Q N -0.006 119.775 119.800 -0.032 0.000 2.319 69 Q HA 0.051 4.391 4.340 0.000 0.000 0.202 69 Q C -0.470 175.572 176.000 0.070 0.000 0.896 69 Q CA 0.456 56.308 55.803 0.081 0.000 0.942 69 Q CB 0.713 29.491 28.738 0.067 0.000 1.083 69 Q HN 0.103 nan 8.270 nan 0.000 0.510 70 D N -0.484 119.866 120.400 -0.084 0.000 3.491 70 D HA 0.047 4.687 4.640 0.000 0.000 0.240 70 D C -2.146 174.054 176.300 -0.167 0.000 1.487 70 D CA -0.721 53.234 54.000 -0.075 0.000 0.936 70 D CB 0.695 41.487 40.800 -0.013 0.000 1.451 70 D HN -0.144 nan 8.370 nan 0.000 0.678 71 P HA -0.103 nan 4.420 nan 0.000 0.219 71 P C 1.357 178.470 177.300 -0.311 0.000 1.146 71 P CA 0.584 63.377 63.100 -0.511 0.000 0.808 71 P CB -0.032 31.115 31.700 -0.921 0.000 0.779 72 F N -0.703 119.264 119.950 0.029 0.000 2.802 72 F HA 0.006 4.533 4.527 0.000 0.000 0.300 72 F C 2.392 178.257 175.800 0.110 0.000 1.168 72 F CA 0.222 58.295 58.000 0.122 0.000 1.433 72 F CB -1.154 37.965 39.000 0.197 0.000 1.115 72 F HN -0.199 nan 8.300 nan 0.000 0.582 73 V N -0.113 119.896 119.914 0.157 0.000 2.667 73 V HA -0.144 3.976 4.120 0.000 0.000 0.252 73 V C 0.621 176.875 176.094 0.266 0.000 1.065 73 V CA 1.050 63.401 62.300 0.085 0.000 1.083 73 V CB -0.513 31.291 31.823 -0.032 0.000 0.692 73 V HN 0.285 nan 8.190 nan 0.000 0.468 74 N N -0.224 118.589 118.700 0.188 0.000 2.422 74 N HA 0.189 4.929 4.740 0.000 0.000 0.266 74 N C 0.862 176.478 175.510 0.176 0.000 1.007 74 N CA -0.177 52.965 53.050 0.153 0.000 0.941 74 N CB 1.121 39.611 38.487 0.005 0.000 1.115 74 N HN 0.122 nan 8.380 nan 0.000 0.492 75 K N 1.278 121.750 120.400 0.120 0.000 2.057 75 K HA -0.203 4.117 4.320 0.000 0.000 0.206 75 K C 1.272 177.887 176.600 0.024 0.000 1.050 75 K CA 1.113 57.395 56.287 -0.010 0.000 0.935 75 K CB -0.218 32.146 32.500 -0.227 0.000 0.715 75 K HN 0.614 nan 8.250 nan 0.000 0.439 76 H N 1.407 120.426 119.070 -0.086 0.000 2.387 76 H HA -0.134 4.422 4.556 0.000 0.000 0.299 76 H C 1.834 177.074 175.328 -0.148 0.000 1.099 76 H CA 1.949 57.928 56.048 -0.115 0.000 1.315 76 H CB -0.227 29.452 29.762 -0.138 0.000 1.380 76 H HN 0.147 nan 8.280 nan 0.000 0.513 77 N N 0.686 119.252 118.700 -0.224 0.000 2.188 77 N HA -0.101 4.639 4.740 0.000 0.000 0.184 77 N C 1.138 176.504 175.510 -0.240 0.000 1.018 77 N CA 1.275 54.121 53.050 -0.340 0.000 0.858 77 N CB -0.369 37.949 38.487 -0.282 0.000 0.989 77 N HN 0.622 nan 8.380 nan 0.000 0.426 78 I N -1.852 118.677 120.570 -0.070 0.000 3.525 78 I HA 0.523 4.693 4.170 0.000 0.000 0.311 78 I C -0.518 175.636 176.117 0.061 0.000 1.329 78 I CA -0.526 60.808 61.300 0.057 0.000 1.382 78 I CB -0.602 37.574 38.000 0.293 0.000 1.328 78 I HN 0.027 nan 8.210 nan 0.000 0.493 79 A N 3.268 126.071 122.820 -0.028 0.000 2.521 79 A HA 0.516 4.836 4.320 0.000 0.000 0.298 79 A C -0.966 176.599 177.584 -0.032 0.000 1.044 79 A CA -0.527 51.511 52.037 0.002 0.000 0.911 79 A CB 0.587 19.596 19.000 0.016 0.000 1.376 79 A HN 0.413 nan 8.150 nan 0.000 0.392 80 L N 3.292 124.519 121.223 0.008 0.000 2.328 80 L HA 0.327 4.667 4.340 0.000 0.000 0.280 80 L C -0.014 176.883 176.870 0.046 0.000 1.111 80 L CA -0.277 54.580 54.840 0.029 0.000 0.909 80 L CB 0.427 42.533 42.059 0.078 0.000 1.277 80 L HN 0.840 nan 8.230 nan 0.000 0.433 81 D N -1.240 119.184 120.400 0.039 0.000 2.535 81 D HA 0.027 4.667 4.640 0.000 0.000 0.229 81 D C 0.119 176.456 176.300 0.061 0.000 1.238 81 D CA -0.308 53.722 54.000 0.049 0.000 0.824 81 D CB 0.291 41.116 40.800 0.042 0.000 1.045 81 D HN 0.104 nan 8.370 nan 0.000 0.500 82 D N 1.148 121.593 120.400 0.074 0.000 2.485 82 D HA 0.083 4.723 4.640 0.000 0.000 0.229 82 D C 1.000 177.346 176.300 0.077 0.000 1.101 82 D CA -0.549 53.502 54.000 0.085 0.000 0.906 82 D CB 1.065 41.936 40.800 0.117 0.000 1.019 82 D HN -0.009 nan 8.370 nan 0.000 0.516 83 L N 3.764 125.023 121.223 0.061 0.000 2.046 83 L HA -0.127 4.213 4.340 0.000 0.000 0.208 83 L C 1.514 178.415 176.870 0.051 0.000 1.077 83 L CA 1.792 56.663 54.840 0.052 0.000 0.747 83 L CB -0.074 42.008 42.059 0.039 0.000 0.896 83 L HN 0.314 nan 8.230 nan 0.000 0.432 84 D N -0.737 119.692 120.400 0.048 0.000 2.117 84 D HA -0.197 4.443 4.640 0.000 0.000 0.197 84 D C 2.144 178.473 176.300 0.048 0.000 0.987 84 D CA 1.468 55.493 54.000 0.042 0.000 0.829 84 D CB -0.119 40.702 40.800 0.036 0.000 0.961 84 D HN 0.301 nan 8.370 nan 0.000 0.460 85 L N 1.106 122.364 121.223 0.060 0.000 2.056 85 L HA -0.034 4.306 4.340 0.000 0.000 0.207 85 L C 2.188 179.115 176.870 0.095 0.000 1.078 85 L CA 1.559 56.437 54.840 0.063 0.000 0.749 85 L CB -0.765 41.337 42.059 0.073 0.000 0.901 85 L HN -0.063 nan 8.230 nan 0.000 0.433 86 A N -0.166 122.719 122.820 0.108 0.000 1.908 86 A HA -0.211 4.109 4.320 0.000 0.000 0.218 86 A C 2.290 179.933 177.584 0.098 0.000 1.181 86 A CA 2.213 54.334 52.037 0.139 0.000 0.627 86 A CB -0.878 18.185 19.000 0.105 0.000 0.818 86 A HN 0.511 nan 8.150 nan 0.000 0.445 87 I N -0.455 120.152 120.570 0.062 0.000 2.179 87 I HA -0.276 3.894 4.170 0.000 0.000 0.242 87 I C 2.990 179.140 176.117 0.055 0.000 1.088 87 I CA 1.076 62.401 61.300 0.041 0.000 1.357 87 I CB -0.367 37.651 38.000 0.030 0.000 1.051 87 I HN 0.374 nan 8.210 nan 0.000 0.409 88 A N 0.301 123.158 122.820 0.061 0.000 1.902 88 A HA -0.185 4.135 4.320 0.000 0.000 0.217 88 A C 2.237 179.879 177.584 0.096 0.000 1.181 88 A CA 1.417 53.491 52.037 0.061 0.000 0.623 88 A CB -0.421 18.604 19.000 0.042 0.000 0.818 88 A HN 0.344 nan 8.150 nan 0.000 0.443 89 E N -0.155 120.128 120.200 0.139 0.000 2.106 89 E HA -0.106 4.245 4.350 0.000 0.000 0.192 89 E C 2.146 178.936 176.600 0.317 0.000 0.984 89 E CA 1.277 57.814 56.400 0.229 0.000 0.806 89 E CB -0.451 29.426 29.700 0.296 0.000 0.750 89 E HN 0.396 nan 8.360 nan 0.000 0.458 90 V N 1.557 121.586 119.914 0.192 0.000 2.515 90 V HA -0.204 3.916 4.120 0.000 0.000 0.250 90 V C 2.183 178.362 176.094 0.142 0.000 1.058 90 V CA 1.417 63.756 62.300 0.065 0.000 1.064 90 V CB -0.349 31.415 31.823 -0.099 0.000 0.675 90 V HN 0.195 nan 8.190 nan 0.000 0.461 91 K N -0.353 120.110 120.400 0.105 0.000 2.209 91 K HA -0.212 4.108 4.320 0.000 0.000 0.204 91 K C 2.228 178.886 176.600 0.097 0.000 1.048 91 K CA 1.268 57.601 56.287 0.078 0.000 0.940 91 K CB -0.154 32.377 32.500 0.050 0.000 0.729 91 K HN 0.555 nan 8.250 nan 0.000 0.451 92 Q N -0.361 119.526 119.800 0.146 0.000 2.124 92 Q HA -0.173 4.167 4.340 0.000 0.000 0.202 92 Q C 1.898 178.017 176.000 0.199 0.000 0.977 92 Q CA 1.319 57.214 55.803 0.152 0.000 0.850 92 Q CB -0.129 28.713 28.738 0.174 0.000 0.901 92 Q HN 0.269 nan 8.270 nan 0.000 0.429 93 F N 1.076 121.078 119.950 0.087 0.000 2.113 93 F HA -0.102 4.425 4.527 0.000 0.000 0.297 93 F C 2.123 177.938 175.800 0.024 0.000 1.103 93 F CA 1.288 59.339 58.000 0.085 0.000 1.248 93 F CB -0.630 38.436 39.000 0.110 0.000 0.999 93 F HN -0.020 nan 8.300 nan 0.000 0.475 94 A N 0.504 123.275 122.820 -0.082 0.000 1.978 94 A HA -0.063 4.257 4.320 0.000 0.000 0.220 94 A C 2.384 179.863 177.584 -0.176 0.000 1.170 94 A CA 1.755 53.664 52.037 -0.212 0.000 0.636 94 A CB -1.572 17.381 19.000 -0.078 0.000 0.810 94 A HN 0.515 nan 8.150 nan 0.000 0.448 95 A N -0.284 122.487 122.820 -0.082 0.000 2.067 95 A HA 0.100 4.420 4.320 0.000 0.000 0.219 95 A C 1.710 179.235 177.584 -0.097 0.000 1.158 95 A CA 1.616 53.615 52.037 -0.064 0.000 0.661 95 A CB -0.722 18.272 19.000 -0.011 0.000 0.801 95 A HN 1.184 nan 8.150 nan 0.000 0.452 96 V N -4.693 115.137 119.914 -0.141 0.000 3.099 96 V HA 0.627 4.747 4.120 0.000 0.000 0.356 96 V C 1.004 176.899 176.094 -0.333 0.000 1.364 96 V CA 0.423 62.620 62.300 -0.171 0.000 1.229 96 V CB -0.769 30.999 31.823 -0.091 0.000 1.227 96 V HN 1.279 nan 8.190 nan 0.000 0.493 97 G N -0.381 108.196 108.800 -0.370 0.000 2.194 97 G HA2 -0.144 3.816 3.960 0.000 0.000 0.236 97 G HA3 -0.144 3.816 3.960 0.000 0.000 0.236 97 G C 0.708 175.229 174.900 -0.632 0.000 0.987 97 G CA -0.116 44.716 45.100 -0.446 0.000 0.635 97 G HN 1.552 nan 8.290 nan 0.000 0.520 98 G N -0.243 107.958 108.800 -0.998 0.000 2.305 98 G HA2 0.433 4.393 3.960 0.000 0.000 0.243 98 G HA3 0.433 4.393 3.960 0.000 0.000 0.243 98 G C 0.617 175.088 174.900 -0.714 0.000 1.288 98 G CA 0.834 44.910 45.100 -1.706 0.000 0.901 98 G HN 0.603 nan 8.290 nan 0.000 0.516 99 R N 0.306 120.645 120.500 -0.268 0.000 2.310 99 R HA 0.259 4.599 4.340 0.000 0.000 0.199 99 R C 0.485 176.824 176.300 0.065 0.000 0.891 99 R CA 0.541 56.604 56.100 -0.061 0.000 1.060 99 R CB 0.729 31.019 30.300 -0.017 0.000 1.188 99 R HN 0.484 nan 8.270 nan 0.000 0.607 100 S N -0.602 115.222 115.700 0.206 0.000 2.564 100 S HA 0.587 5.057 4.470 0.000 0.000 0.274 100 S C -1.198 173.547 174.600 0.242 0.000 1.124 100 S CA -0.641 57.660 58.200 0.169 0.000 0.869 100 S CB 2.204 65.440 63.200 0.061 0.000 1.105 100 S HN 0.132 nan 8.310 nan 0.000 0.472 101 I N 1.751 122.379 120.570 0.097 0.000 2.534 101 I HA 0.370 4.541 4.170 0.000 0.000 0.288 101 I C -1.130 174.975 176.117 -0.020 0.000 1.077 101 I CA -0.886 60.423 61.300 0.015 0.000 1.051 101 I CB 2.083 40.037 38.000 -0.077 0.000 1.234 101 I HN 0.283 nan 8.210 nan 0.000 0.425 102 V N 4.625 124.532 119.914 -0.012 0.000 2.364 102 V HA 0.227 4.347 4.120 0.000 0.000 0.272 102 V C -0.233 175.798 176.094 -0.106 0.000 1.036 102 V CA -0.301 61.991 62.300 -0.013 0.000 0.880 102 V CB 1.352 33.216 31.823 0.067 0.000 0.991 102 V HN 0.615 nan 8.190 nan 0.000 0.460 103 D N 7.939 128.267 120.400 -0.120 0.000 2.454 103 D HA 0.315 4.955 4.640 0.000 0.000 0.225 103 D C -1.859 174.318 176.300 -0.205 0.000 1.081 103 D CA -1.830 52.057 54.000 -0.188 0.000 0.864 103 D CB 2.376 43.110 40.800 -0.109 0.000 1.040 103 D HN 0.301 nan 8.370 nan 0.000 0.517 104 P HA 0.065 nan 4.420 nan 0.000 0.256 104 P C -0.064 177.144 177.300 -0.153 0.000 1.384 104 P CA -0.210 62.723 63.100 -0.278 0.000 0.879 104 P CB -0.113 31.318 31.700 -0.449 0.000 1.403 105 T N 1.535 116.051 114.554 -0.063 0.000 2.829 105 T HA 0.165 4.516 4.350 0.000 0.000 0.293 105 T C 1.122 175.788 174.700 -0.056 0.000 0.970 105 T CA 0.002 62.125 62.100 0.040 0.000 1.168 105 T CB -0.176 68.766 68.868 0.123 0.000 0.911 105 T HN 0.337 nan 8.240 nan 0.000 0.535 106 C N 3.367 122.604 119.300 -0.105 0.000 3.156 106 C HA 0.659 5.119 4.460 0.000 0.000 0.376 106 C C 0.525 175.459 174.990 -0.093 0.000 2.688 106 C CA -1.573 57.387 59.018 -0.098 0.000 1.735 106 C CB 0.470 28.157 27.740 -0.088 0.000 2.823 106 C HN 0.739 nan 8.230 nan 0.000 0.483 107 R N 0.952 121.365 120.500 -0.145 0.000 2.489 107 R HA 0.418 4.758 4.340 0.000 0.000 0.287 107 R C 1.202 177.524 176.300 0.036 0.000 1.053 107 R CA 1.280 57.305 56.100 -0.124 0.000 1.036 107 R CB -0.093 29.968 30.300 -0.398 0.000 0.966 107 R HN 1.456 nan 8.270 nan 0.000 0.432 108 G N 2.586 111.434 108.800 0.080 0.000 2.254 108 G HA2 -0.270 3.690 3.960 0.000 0.000 0.225 108 G HA3 -0.270 3.690 3.960 0.000 0.000 0.225 108 G C 0.566 175.549 174.900 0.139 0.000 1.003 108 G CA 0.210 45.400 45.100 0.150 0.000 0.622 108 G HN 0.684 nan 8.290 nan 0.000 0.507 109 I N -2.687 117.917 120.570 0.057 0.000 3.856 109 I HA 0.625 4.795 4.170 0.000 0.000 0.330 109 I C 1.278 177.394 176.117 -0.002 0.000 1.546 109 I CA 0.310 61.620 61.300 0.016 0.000 1.132 109 I CB 0.454 38.354 38.000 -0.166 0.000 1.157 109 I HN 1.226 nan 8.210 nan 0.000 0.440 110 G N 2.144 110.955 108.800 0.018 0.000 2.134 110 G HA2 -0.258 3.703 3.960 0.000 0.000 0.209 110 G HA3 -0.258 3.703 3.960 0.000 0.000 0.209 110 G C 0.307 175.214 174.900 0.012 0.000 0.993 110 G CA -0.089 45.023 45.100 0.020 0.000 0.669 110 G HN 0.598 nan 8.290 nan 0.000 0.519 111 R N 0.682 121.180 120.500 -0.004 0.000 2.585 111 R HA 0.360 4.700 4.340 0.000 0.000 0.275 111 R C -1.111 175.188 176.300 -0.002 0.000 1.018 111 R CA 0.615 56.711 56.100 -0.008 0.000 1.072 111 R CB 0.346 30.627 30.300 -0.031 0.000 0.953 111 R HN 0.111 nan 8.270 nan 0.000 0.419 112 D N 5.922 126.322 120.400 0.001 0.000 2.319 112 D HA 0.154 4.794 4.640 0.000 0.000 0.237 112 D C -1.969 174.330 176.300 -0.001 0.000 1.353 112 D CA -1.616 52.386 54.000 0.003 0.000 0.992 112 D CB 1.841 42.648 40.800 0.011 0.000 1.368 112 D HN 0.336 nan 8.370 nan 0.000 0.564 113 P HA -0.117 nan 4.420 nan 0.000 0.218 113 P C 1.613 178.909 177.300 -0.005 0.000 1.149 113 P CA 0.421 63.517 63.100 -0.008 0.000 0.817 113 P CB 0.725 32.420 31.700 -0.010 0.000 0.785 114 V N 1.128 121.041 119.914 -0.001 0.000 2.332 114 V HA -0.232 3.888 4.120 0.000 0.000 0.248 114 V C 2.603 178.698 176.094 0.002 0.000 1.055 114 V CA 2.056 64.357 62.300 0.001 0.000 1.038 114 V CB -1.145 30.680 31.823 0.004 0.000 0.651 114 V HN 0.165 nan 8.190 nan 0.000 0.450 115 K N -0.334 120.069 120.400 0.005 0.000 2.103 115 K HA -0.005 4.315 4.320 0.000 0.000 0.204 115 K C 2.106 178.707 176.600 0.002 0.000 1.052 115 K CA 1.022 57.314 56.287 0.008 0.000 0.945 115 K CB -0.225 32.284 32.500 0.015 0.000 0.722 115 K HN 0.357 nan 8.250 nan 0.000 0.443 116 L N 0.590 121.811 121.223 -0.003 0.000 2.046 116 L HA -0.172 4.169 4.340 0.000 0.000 0.208 116 L C 2.467 179.329 176.870 -0.014 0.000 1.077 116 L CA 1.309 56.142 54.840 -0.012 0.000 0.747 116 L CB -0.356 41.692 42.059 -0.018 0.000 0.896 116 L HN 0.149 nan 8.230 nan 0.000 0.432 117 R N -0.291 120.202 120.500 -0.011 0.000 2.120 117 R HA -0.130 4.210 4.340 0.000 0.000 0.234 117 R C 2.440 178.735 176.300 -0.008 0.000 1.123 117 R CA 1.142 57.235 56.100 -0.012 0.000 0.975 117 R CB -0.183 30.111 30.300 -0.010 0.000 0.866 117 R HN 0.326 nan 8.270 nan 0.000 0.446 118 R N 0.264 120.761 120.500 -0.004 0.000 2.075 118 R HA -0.050 4.290 4.340 0.000 0.000 0.232 118 R C 2.248 178.546 176.300 -0.002 0.000 1.126 118 R CA 1.304 57.404 56.100 -0.001 0.000 0.963 118 R CB -0.256 30.047 30.300 0.005 0.000 0.858 118 R HN 0.203 nan 8.270 nan 0.000 0.435 119 I N 0.623 121.191 120.570 -0.004 0.000 2.179 119 I HA -0.296 3.874 4.170 0.000 0.000 0.242 119 I C 2.566 178.676 176.117 -0.013 0.000 1.088 119 I CA 1.569 62.863 61.300 -0.009 0.000 1.357 119 I CB -0.461 37.528 38.000 -0.019 0.000 1.051 119 I HN 0.244 nan 8.210 nan 0.000 0.409 120 S N 1.523 117.213 115.700 -0.017 0.000 2.370 120 S HA -0.202 4.269 4.470 0.000 0.000 0.226 120 S C 2.238 176.830 174.600 -0.013 0.000 1.033 120 S CA 1.046 59.236 58.200 -0.017 0.000 1.011 120 S CB -0.717 62.470 63.200 -0.021 0.000 0.852 120 S HN 0.419 nan 8.310 nan 0.000 0.457 121 A N 2.092 124.906 122.820 -0.011 0.000 1.898 121 A HA -0.046 4.274 4.320 0.000 0.000 0.216 121 A C 2.291 179.871 177.584 -0.006 0.000 1.181 121 A CA 1.427 53.459 52.037 -0.009 0.000 0.620 121 A CB -0.528 18.468 19.000 -0.007 0.000 0.819 121 A HN 0.494 nan 8.150 nan 0.000 0.442 122 E N -0.353 119.845 120.200 -0.003 0.000 2.152 122 E HA -0.098 4.252 4.350 0.000 0.000 0.192 122 E C 2.190 178.790 176.600 0.001 0.000 0.983 122 E CA 1.715 58.115 56.400 0.000 0.000 0.818 122 E CB -0.628 29.075 29.700 0.005 0.000 0.758 122 E HN 0.823 nan 8.360 nan 0.000 0.467 123 T N -3.356 111.198 114.554 -0.000 0.000 3.044 123 T HA 0.238 4.589 4.350 0.000 0.000 0.255 123 T C 1.640 176.338 174.700 -0.004 0.000 1.073 123 T CA 0.981 63.082 62.100 0.002 0.000 1.125 123 T CB 0.336 69.208 68.868 0.007 0.000 0.908 123 T HN 0.223 nan 8.240 nan 0.000 0.480 124 G N 0.746 109.541 108.800 -0.008 0.000 2.176 124 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 124 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 124 G C 0.058 174.949 174.900 -0.015 0.000 0.979 124 G CA 0.026 45.117 45.100 -0.015 0.000 0.641 124 G HN 0.743 nan 8.290 nan 0.000 0.530 125 V N 1.759 121.672 119.914 -0.002 0.000 2.432 125 V HA 0.362 4.482 4.120 0.000 0.000 0.275 125 V C 0.846 176.944 176.094 0.006 0.000 1.043 125 V CA -0.349 61.961 62.300 0.016 0.000 0.925 125 V CB 1.493 33.354 31.823 0.064 0.000 0.985 125 V HN 0.464 nan 8.190 nan 0.000 0.466 126 Q N 2.970 122.771 119.800 0.002 0.000 2.332 126 Q HA 0.429 4.769 4.340 0.000 0.000 0.263 126 Q C -0.799 175.188 176.000 -0.022 0.000 0.979 126 Q CA -0.120 55.670 55.803 -0.021 0.000 0.885 126 Q CB 1.425 30.140 28.738 -0.039 0.000 1.218 126 Q HN 0.581 nan 8.270 nan 0.000 0.405 127 V N 3.405 123.295 119.914 -0.041 0.000 2.540 127 V HA 0.408 4.529 4.120 0.000 0.000 0.302 127 V C -0.064 175.993 176.094 -0.062 0.000 1.035 127 V CA -0.654 61.618 62.300 -0.047 0.000 0.873 127 V CB 1.738 33.535 31.823 -0.044 0.000 0.992 127 V HN 0.549 nan 8.190 nan 0.000 0.428 131 A N -2.521 120.273 122.820 -0.044 0.000 2.515 131 A HA 1.167 5.487 4.320 0.000 0.000 0.292 131 A C 0.350 177.890 177.584 -0.074 0.000 1.065 131 A CA 1.017 53.014 52.037 -0.066 0.000 0.641 131 A CB 0.827 19.798 19.000 -0.048 0.000 1.306 131 A HN 2.957 nan 8.150 nan 0.000 0.441 132 G N -1.733 106.975 108.800 -0.152 0.000 2.549 132 G HA2 0.328 4.288 3.960 0.000 0.000 0.404 132 G HA3 0.328 4.288 3.960 0.000 0.000 0.404 132 G C -1.043 173.671 174.900 -0.310 0.000 1.292 132 G CA -0.180 44.825 45.100 -0.158 0.000 0.935 132 G HN 1.644 nan 8.290 nan 0.000 0.512 133 Y N -0.753 119.603 120.300 0.093 0.000 2.420 133 Y HA 0.698 5.248 4.550 0.000 0.000 0.334 133 Y C 0.677 176.689 175.900 0.188 0.000 1.094 133 Y CA -0.442 57.731 58.100 0.121 0.000 1.126 133 Y CB 1.559 40.074 38.460 0.092 0.000 1.217 133 Y HN 0.759 nan 8.280 nan 0.000 0.462 134 Y N 1.026 121.435 120.300 0.181 0.000 2.771 134 Y HA 0.478 5.028 4.550 0.000 0.000 0.389 134 Y C 0.011 175.969 175.900 0.097 0.000 1.289 134 Y CA -1.424 56.728 58.100 0.087 0.000 1.485 134 Y CB 0.089 38.581 38.460 0.054 0.000 1.596 134 Y HN 0.405 nan 8.280 nan 0.000 0.721 135 L N 1.564 122.572 121.223 -0.359 0.000 2.483 135 L HA 0.073 4.414 4.340 0.000 0.000 0.275 135 L C 1.586 178.470 176.870 0.024 0.000 1.220 135 L CA 0.308 55.013 54.840 -0.226 0.000 0.833 135 L CB 0.112 42.021 42.059 -0.250 0.000 1.102 135 L HN 0.814 nan 8.230 nan 0.000 0.490 136 A N 2.153 124.966 122.820 -0.011 0.000 1.915 136 A HA -0.249 4.071 4.320 0.000 0.000 0.220 136 A C 2.304 179.872 177.584 -0.028 0.000 1.198 136 A CA 2.544 54.574 52.037 -0.011 0.000 0.647 136 A CB -0.768 18.212 19.000 -0.033 0.000 0.825 136 A HN 0.846 nan 8.150 nan 0.000 0.456 137 S N -0.147 115.501 115.700 -0.086 0.000 2.419 137 S HA -0.067 4.403 4.470 0.000 0.000 0.235 137 S C 1.433 175.939 174.600 -0.157 0.000 1.019 137 S CA 0.962 59.032 58.200 -0.217 0.000 0.982 137 S CB -0.486 62.406 63.200 -0.515 0.000 0.789 137 S HN 0.915 nan 8.310 nan 0.000 0.490 141 E N 1.237 121.447 120.200 0.017 0.000 2.136 141 E HA -0.248 4.102 4.350 0.000 0.000 0.202 141 E C 1.369 177.962 176.600 -0.012 0.000 1.019 141 E CA 3.061 59.460 56.400 -0.002 0.000 0.819 141 E CB -0.692 29.010 29.700 0.003 0.000 0.739 141 E HN 0.599 nan 8.360 nan 0.000 0.458 142 T N -2.189 112.366 114.554 0.003 0.000 2.915 142 T HA 0.026 4.376 4.350 0.000 0.000 0.269 142 T C 1.988 176.660 174.700 -0.047 0.000 1.071 142 T CA 1.341 63.439 62.100 -0.003 0.000 1.132 142 T CB -0.618 68.269 68.868 0.031 0.000 0.878 142 T HN 0.292 nan 8.240 nan 0.000 0.479 143 A N 1.951 124.708 122.820 -0.105 0.000 1.978 143 A HA 0.243 4.563 4.320 0.000 0.000 0.220 143 A C 2.831 180.303 177.584 -0.187 0.000 1.170 143 A CA 1.816 53.691 52.037 -0.269 0.000 0.636 143 A CB -1.398 17.311 19.000 -0.485 0.000 0.810 143 A HN 0.764 nan 8.150 nan 0.000 0.448 144 A N 0.033 122.784 122.820 -0.115 0.000 1.948 144 A HA -0.212 4.108 4.320 0.000 0.000 0.220 144 A C 2.184 179.729 177.584 -0.064 0.000 1.177 144 A CA 1.668 53.656 52.037 -0.082 0.000 0.636 144 A CB -0.430 18.536 19.000 -0.056 0.000 0.815 144 A HN 0.607 nan 8.150 nan 0.000 0.449 145 R N -0.909 119.558 120.500 -0.054 0.000 2.275 145 R HA 0.247 4.587 4.340 0.000 0.000 0.199 145 R C -0.167 176.112 176.300 -0.035 0.000 0.989 145 R CA -0.136 55.943 56.100 -0.036 0.000 1.016 145 R CB -0.245 30.042 30.300 -0.022 0.000 0.918 145 R HN 0.403 nan 8.270 nan 0.000 0.473 146 L N 1.864 123.054 121.223 -0.055 0.000 2.380 146 L HA 0.107 4.447 4.340 0.000 0.000 0.273 146 L C 0.799 177.647 176.870 -0.038 0.000 1.138 146 L CA -0.355 54.459 54.840 -0.043 0.000 0.832 146 L CB 1.089 43.107 42.059 -0.068 0.000 1.124 146 L HN 0.119 nan 8.230 nan 0.000 0.454 147 S N 1.748 117.440 115.700 -0.013 0.000 2.707 147 S HA 0.489 4.959 4.470 0.000 0.000 0.276 147 S C 1.008 175.612 174.600 0.007 0.000 1.179 147 S CA -0.201 57.996 58.200 -0.006 0.000 0.992 147 S CB 1.685 64.886 63.200 0.001 0.000 1.030 147 S HN 0.670 nan 8.310 nan 0.000 0.554 148 A N 0.820 123.647 122.820 0.012 0.000 1.908 148 A HA -0.111 4.209 4.320 0.000 0.000 0.218 148 A C 1.757 179.365 177.584 0.039 0.000 1.181 148 A CA 1.863 53.917 52.037 0.029 0.000 0.627 148 A CB -1.195 17.820 19.000 0.027 0.000 0.818 148 A HN 0.880 nan 8.150 nan 0.000 0.445 149 D N 0.097 120.515 120.400 0.029 0.000 2.178 149 D HA -0.109 4.531 4.640 0.000 0.000 0.202 149 D C 1.262 177.586 176.300 0.039 0.000 0.974 149 D CA 1.219 55.238 54.000 0.032 0.000 0.841 149 D CB -0.380 40.433 40.800 0.022 0.000 0.953 149 D HN 0.394 nan 8.370 nan 0.000 0.478 150 D N 0.520 120.942 120.400 0.037 0.000 2.117 150 D HA -0.083 4.557 4.640 0.000 0.000 0.197 150 D C 2.315 178.662 176.300 0.077 0.000 0.987 150 D CA 0.407 54.435 54.000 0.046 0.000 0.829 150 D CB -0.139 40.682 40.800 0.034 0.000 0.961 150 D HN 0.294 nan 8.370 nan 0.000 0.460 151 I N 1.141 121.767 120.570 0.094 0.000 2.252 151 I HA -0.228 3.942 4.170 0.000 0.000 0.245 151 I C 2.511 178.705 176.117 0.127 0.000 1.102 151 I CA 0.865 62.265 61.300 0.166 0.000 1.385 151 I CB -0.213 37.897 38.000 0.184 0.000 1.064 151 I HN -0.086 nan 8.210 nan 0.000 0.414 152 A N 0.703 123.576 122.820 0.088 0.000 1.902 152 A HA -0.247 4.073 4.320 0.000 0.000 0.217 152 A C 1.955 179.572 177.584 0.055 0.000 1.181 152 A CA 2.093 54.170 52.037 0.066 0.000 0.623 152 A CB -0.613 18.417 19.000 0.051 0.000 0.818 152 A HN 0.347 nan 8.150 nan 0.000 0.443 153 D N -0.142 120.289 120.400 0.052 0.000 2.123 153 D HA -0.152 4.488 4.640 0.000 0.000 0.196 153 D C 1.921 178.248 176.300 0.045 0.000 0.992 153 D CA 1.540 55.565 54.000 0.043 0.000 0.833 153 D CB -0.461 40.362 40.800 0.039 0.000 0.954 153 D HN 0.666 nan 8.370 nan 0.000 0.455 154 E N 0.269 120.506 120.200 0.061 0.000 2.085 154 E HA -0.138 4.212 4.350 0.000 0.000 0.194 154 E C 2.411 179.030 176.600 0.031 0.000 0.994 154 E CA 0.572 57.005 56.400 0.054 0.000 0.801 154 E CB -0.088 29.664 29.700 0.086 0.000 0.743 154 E HN 0.338 nan 8.360 nan 0.000 0.453 155 I N 0.771 121.361 120.570 0.035 0.000 2.226 155 I HA -0.247 3.924 4.170 0.000 0.000 0.245 155 I C 2.424 178.553 176.117 0.021 0.000 1.100 155 I CA 0.744 62.056 61.300 0.019 0.000 1.374 155 I CB -0.286 37.732 38.000 0.029 0.000 1.057 155 I HN -0.022 nan 8.210 nan 0.000 0.413 156 V N 1.228 121.158 119.914 0.027 0.000 2.332 156 V HA -0.330 3.790 4.120 0.000 0.000 0.248 156 V C 2.751 178.857 176.094 0.020 0.000 1.055 156 V CA 2.105 64.419 62.300 0.024 0.000 1.038 156 V CB -1.028 30.809 31.823 0.023 0.000 0.651 156 V HN 0.518 nan 8.190 nan 0.000 0.450 157 A N -0.361 122.471 122.820 0.020 0.000 1.933 157 A HA -0.236 4.084 4.320 0.000 0.000 0.218 157 A C 2.134 179.726 177.584 0.012 0.000 1.175 157 A CA 1.834 53.881 52.037 0.016 0.000 0.628 157 A CB -0.419 18.592 19.000 0.018 0.000 0.814 157 A HN 0.668 nan 8.150 nan 0.000 0.444 158 E N -0.392 119.813 120.200 0.009 0.000 2.274 158 E HA 0.037 4.388 4.350 0.000 0.000 0.194 158 E C 2.063 178.667 176.600 0.007 0.000 0.996 158 E CA 0.658 57.059 56.400 0.003 0.000 0.840 158 E CB -0.167 29.529 29.700 -0.007 0.000 0.772 158 E HN 0.629 nan 8.360 nan 0.000 0.491 159 A N 0.665 123.493 122.820 0.014 0.000 1.975 159 A HA 0.033 4.354 4.320 0.000 0.000 0.215 159 A C 2.009 179.605 177.584 0.020 0.000 1.170 159 A CA 0.587 52.636 52.037 0.020 0.000 0.656 159 A CB -0.020 18.997 19.000 0.029 0.000 0.821 159 A HN 0.091 nan 8.150 nan 0.000 0.449 160 L N -1.672 119.562 121.223 0.018 0.000 2.362 160 L HA 0.102 4.442 4.340 0.000 0.000 0.204 160 L C 2.304 179.181 176.870 0.013 0.000 1.060 160 L CA 0.658 55.508 54.840 0.017 0.000 0.827 160 L CB -0.369 41.701 42.059 0.018 0.000 1.027 160 L HN 0.364 nan 8.230 nan 0.000 0.474 161 E N 0.090 120.296 120.200 0.011 0.000 2.052 161 E HA 0.317 4.667 4.350 0.000 0.000 0.192 161 E C 0.774 177.377 176.600 0.006 0.000 0.958 161 E CA 0.575 56.980 56.400 0.008 0.000 0.835 161 E CB 0.312 30.018 29.700 0.009 0.000 0.811 161 E HN 0.327 nan 8.360 nan 0.000 0.462 162 G N 0.181 108.984 108.800 0.005 0.000 2.342 162 G HA2 0.359 4.319 3.960 0.000 0.000 0.297 162 G HA3 0.359 4.319 3.960 0.000 0.000 0.297 162 G C -1.364 173.535 174.900 -0.000 0.000 1.313 162 G CA -0.235 44.866 45.100 0.002 0.000 0.830 162 G HN 0.147 nan 8.290 nan 0.000 0.506 163 T N -2.655 111.897 114.554 -0.003 0.000 2.912 163 T HA 0.544 4.894 4.350 0.000 0.000 0.299 163 T C -0.138 174.559 174.700 -0.005 0.000 1.052 163 T CA 0.503 62.599 62.100 -0.007 0.000 0.996 163 T CB 2.014 70.874 68.868 -0.013 0.000 1.070 163 T HN 1.304 nan 8.240 nan 0.000 0.465 164 D N 1.430 121.827 120.400 -0.005 0.000 2.701 164 D HA -0.121 4.519 4.640 0.000 0.000 0.235 164 D C 1.356 177.657 176.300 0.003 0.000 1.155 164 D CA 2.715 56.715 54.000 -0.001 0.000 0.649 164 D CB -1.311 39.487 40.800 -0.004 0.000 1.050 164 D HN 1.781 nan 8.370 nan 0.000 0.425 165 G N -1.288 107.514 108.800 0.004 0.000 2.162 165 G HA2 -0.279 3.681 3.960 0.000 0.000 0.260 165 G HA3 -0.279 3.681 3.960 0.000 0.000 0.260 165 G C 0.453 175.354 174.900 0.003 0.000 0.976 165 G CA 1.267 46.370 45.100 0.005 0.000 0.655 165 G HN 1.230 nan 8.290 nan 0.000 0.533 166 T N -2.785 111.770 114.554 0.001 0.000 2.927 166 T HA 0.585 4.935 4.350 0.000 0.000 0.286 166 T C 0.617 175.316 174.700 -0.001 0.000 1.040 166 T CA 0.408 62.508 62.100 -0.000 0.000 1.010 166 T CB 1.946 70.813 68.868 -0.002 0.000 1.177 166 T HN 0.226 nan 8.240 nan 0.000 0.546 167 D N -0.164 120.235 120.400 -0.002 0.000 2.325 167 D HA 0.259 4.899 4.640 0.000 0.000 0.225 167 D C 0.720 177.018 176.300 -0.004 0.000 1.096 167 D CA -0.436 53.563 54.000 -0.002 0.000 0.844 167 D CB -0.617 40.182 40.800 -0.002 0.000 0.925 167 D HN 0.774 nan 8.370 nan 0.000 0.513 168 A N 0.649 123.466 122.820 -0.006 0.000 2.409 168 A HA 0.509 4.830 4.320 0.000 0.000 0.262 168 A C 0.266 177.845 177.584 -0.008 0.000 1.113 168 A CA -0.425 51.606 52.037 -0.010 0.000 0.790 168 A CB 0.379 19.372 19.000 -0.011 0.000 1.046 168 A HN 0.161 nan 8.150 nan 0.000 0.496 169 R N 1.114 121.608 120.500 -0.009 0.000 2.778 169 R HA 0.546 4.886 4.340 0.000 0.000 0.277 169 R C -0.024 176.272 176.300 -0.006 0.000 0.977 169 R CA -0.742 55.355 56.100 -0.005 0.000 0.950 169 R CB 1.699 31.999 30.300 -0.000 0.000 1.165 169 R HN 0.854 nan 8.270 nan 0.000 0.474 170 I N -1.629 118.941 120.570 0.000 0.000 2.823 170 I HA 0.377 4.548 4.170 0.000 0.000 0.290 170 I C 0.670 176.801 176.117 0.023 0.000 1.091 170 I CA 0.014 61.317 61.300 0.006 0.000 1.365 170 I CB 1.097 39.100 38.000 0.006 0.000 1.427 170 I HN 0.735 nan 8.210 nan 0.000 0.583 171 G N 4.942 113.767 108.800 0.041 0.000 3.274 171 G HA2 0.402 4.363 3.960 0.000 0.000 0.250 171 G HA3 0.402 4.363 3.960 0.000 0.000 0.250 171 G C -0.341 174.680 174.900 0.201 0.000 1.024 171 G CA 0.028 45.180 45.100 0.085 0.000 0.840 171 G HN 0.610 nan 8.290 nan 0.000 0.522 172 L N -0.199 121.102 121.223 0.130 0.000 2.505 172 L HA 0.611 4.951 4.340 0.000 0.000 0.259 172 L C -1.629 175.263 176.870 0.037 0.000 0.952 172 L CA -0.833 54.068 54.840 0.101 0.000 0.840 172 L CB 2.063 44.188 42.059 0.111 0.000 1.358 172 L HN -0.066 nan 8.230 nan 0.000 0.409 173 I N 4.179 124.762 120.570 0.021 0.000 2.281 173 I HA 0.606 4.776 4.170 0.000 0.000 0.293 173 I C 0.426 176.547 176.117 0.007 0.000 1.085 173 I CA 0.000 61.310 61.300 0.016 0.000 1.257 173 I CB 0.613 38.629 38.000 0.026 0.000 1.430 173 I HN 0.753 nan 8.210 nan 0.000 0.489 174 G N 3.771 112.568 108.800 -0.004 0.000 2.706 174 G HA2 0.514 4.475 3.960 0.000 0.000 0.297 174 G HA3 0.514 4.475 3.960 0.000 0.000 0.297 174 G C -0.451 174.452 174.900 0.005 0.000 1.403 174 G CA -0.427 44.669 45.100 -0.008 0.000 0.954 174 G HN 0.599 nan 8.290 nan 0.000 0.500 175 E N 0.271 120.503 120.200 0.053 0.000 2.267 175 E HA -0.174 4.176 4.350 0.000 0.000 0.237 175 E C -0.407 176.344 176.600 0.250 0.000 1.170 175 E CA -0.098 56.397 56.400 0.159 0.000 0.704 175 E CB -1.453 28.298 29.700 0.086 0.000 1.234 175 E HN 0.408 nan 8.360 nan 0.000 0.397 176 I N 1.619 122.303 120.570 0.190 0.000 2.496 176 I HA 0.319 4.489 4.170 0.000 0.000 0.285 176 I C 1.635 177.857 176.117 0.175 0.000 1.080 176 I CA 0.776 62.185 61.300 0.182 0.000 1.404 176 I CB 0.507 38.579 38.000 0.119 0.000 1.403 176 I HN 0.454 nan 8.210 nan 0.000 0.539 177 G N 6.014 114.879 108.800 0.108 0.000 2.358 177 G HA2 0.426 4.386 3.960 0.000 0.000 0.273 177 G HA3 0.426 4.386 3.960 0.000 0.000 0.273 177 G C -0.497 174.334 174.900 -0.115 0.000 1.215 177 G CA -0.175 44.824 45.100 -0.169 0.000 0.910 177 G HN 0.402 nan 8.290 nan 0.000 0.467 178 V N 2.860 122.720 119.914 -0.089 0.000 2.447 178 V HA 0.394 4.515 4.120 0.000 0.000 0.292 178 V C 0.414 176.410 176.094 -0.164 0.000 1.021 178 V CA -0.773 61.365 62.300 -0.271 0.000 0.850 178 V CB 1.173 32.689 31.823 -0.512 0.000 1.005 178 V HN 1.036 nan 8.190 nan 0.000 0.426 179 S N 3.079 118.678 115.700 -0.169 0.000 2.707 179 S HA 0.298 4.768 4.470 0.000 0.000 0.276 179 S C 1.466 175.941 174.600 -0.208 0.000 1.179 179 S CA 0.129 58.254 58.200 -0.124 0.000 0.992 179 S CB 1.468 64.611 63.200 -0.095 0.000 1.030 179 S HN 0.961 nan 8.310 nan 0.000 0.554 180 S N -0.322 115.182 115.700 -0.326 0.000 2.469 180 S HA -0.095 4.376 4.470 0.000 0.000 0.238 180 S C 0.714 175.099 174.600 -0.359 0.000 0.998 180 S CA 0.948 58.757 58.200 -0.651 0.000 0.957 180 S CB -0.597 61.696 63.200 -1.511 0.000 0.764 180 S HN 0.745 nan 8.310 nan 0.000 0.514 181 D N 0.419 120.710 120.400 -0.181 0.000 2.354 181 D HA 0.138 4.779 4.640 0.000 0.000 0.209 181 D C 0.380 176.734 176.300 0.091 0.000 1.015 181 D CA -0.156 53.810 54.000 -0.057 0.000 0.867 181 D CB -0.369 40.399 40.800 -0.052 0.000 0.933 181 D HN 0.509 nan 8.370 nan 0.000 0.520 182 F N 2.647 122.540 119.950 -0.094 0.000 2.694 182 F HA -0.280 4.247 4.527 0.000 0.000 0.215 182 F C 0.769 176.542 175.800 -0.045 0.000 1.032 182 F CA -0.179 57.788 58.000 -0.055 0.000 0.871 182 F CB -0.828 38.147 39.000 -0.041 0.000 0.776 182 F HN -0.064 nan 8.300 nan 0.000 0.850 183 T N -0.467 114.213 114.554 0.209 0.000 2.795 183 T HA 0.415 4.766 4.350 0.000 0.000 0.314 183 T C 1.313 176.060 174.700 0.078 0.000 1.069 183 T CA -0.240 61.914 62.100 0.090 0.000 1.071 183 T CB 1.643 70.533 68.868 0.038 0.000 0.988 183 T HN 0.553 nan 8.240 nan 0.000 0.543 184 A N 1.039 123.865 122.820 0.010 0.000 1.940 184 A HA -0.099 4.221 4.320 0.000 0.000 0.219 184 A C 2.266 179.856 177.584 0.010 0.000 1.176 184 A CA 1.901 53.929 52.037 -0.014 0.000 0.631 184 A CB -1.028 17.954 19.000 -0.029 0.000 0.814 184 A HN 0.989 nan 8.150 nan 0.000 0.446 185 E N -0.134 120.073 120.200 0.012 0.000 2.051 185 E HA -0.204 4.147 4.350 0.000 0.000 0.192 185 E C 1.994 178.618 176.600 0.041 0.000 0.991 185 E CA 1.491 57.891 56.400 0.001 0.000 0.799 185 E CB -0.224 29.466 29.700 -0.018 0.000 0.748 185 E HN 0.758 nan 8.360 nan 0.000 0.449 186 E N 0.716 120.971 120.200 0.091 0.000 2.106 186 E HA -0.214 4.136 4.350 0.000 0.000 0.192 186 E C 2.101 178.848 176.600 0.244 0.000 0.984 186 E CA 0.883 57.371 56.400 0.147 0.000 0.806 186 E CB -0.025 29.765 29.700 0.149 0.000 0.750 186 E HN 0.278 nan 8.360 nan 0.000 0.458 187 E N 1.514 121.874 120.200 0.267 0.000 2.072 187 E HA -0.222 4.128 4.350 0.000 0.000 0.191 187 E C 2.112 178.781 176.600 0.116 0.000 0.985 187 E CA 0.972 57.501 56.400 0.216 0.000 0.801 187 E CB 0.098 29.760 29.700 -0.063 0.000 0.750 187 E HN 0.028 nan 8.360 nan 0.000 0.452 188 K N 0.277 120.716 120.400 0.065 0.000 2.057 188 K HA -0.152 4.169 4.320 0.000 0.000 0.207 188 K C 2.322 178.961 176.600 0.065 0.000 1.049 188 K CA 1.492 57.803 56.287 0.039 0.000 0.931 188 K CB -0.250 32.253 32.500 0.005 0.000 0.714 188 K HN 0.030 nan 8.250 nan 0.000 0.440 189 S N 0.708 116.458 115.700 0.084 0.000 2.368 189 S HA -0.154 4.316 4.470 0.000 0.000 0.225 189 S C 1.949 176.634 174.600 0.142 0.000 1.030 189 S CA 1.170 59.445 58.200 0.124 0.000 0.999 189 S CB -0.277 63.011 63.200 0.147 0.000 0.844 189 S HN 0.377 nan 8.310 nan 0.000 0.459 190 L N 1.743 123.055 121.223 0.149 0.000 2.093 190 L HA 0.138 4.478 4.340 0.000 0.000 0.208 190 L C 2.468 179.408 176.870 0.116 0.000 1.085 190 L CA 1.627 56.553 54.840 0.143 0.000 0.755 190 L CB -0.614 41.563 42.059 0.197 0.000 0.904 190 L HN 0.232 nan 8.230 nan 0.000 0.435 191 R N -0.800 119.762 120.500 0.104 0.000 2.096 191 R HA -0.073 4.267 4.340 0.000 0.000 0.235 191 R C 2.179 178.520 176.300 0.068 0.000 1.127 191 R CA 1.074 57.218 56.100 0.073 0.000 0.968 191 R CB -0.825 29.506 30.300 0.051 0.000 0.861 191 R HN 0.560 nan 8.270 nan 0.000 0.440 192 G N 0.619 109.466 108.800 0.079 0.000 2.402 192 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 192 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 192 G C 1.527 176.476 174.900 0.082 0.000 1.162 192 G CA 0.699 45.847 45.100 0.080 0.000 0.777 192 G HN 0.392 nan 8.290 nan 0.000 0.539 193 A N 1.141 124.016 122.820 0.092 0.000 1.898 193 A HA 0.318 4.638 4.320 0.000 0.000 0.216 193 A C 2.785 180.407 177.584 0.063 0.000 1.181 193 A CA 2.126 54.210 52.037 0.079 0.000 0.620 193 A CB -0.698 18.354 19.000 0.086 0.000 0.819 193 A HN 0.712 nan 8.150 nan 0.000 0.442 194 A N -0.149 122.709 122.820 0.064 0.000 1.930 194 A HA -0.127 4.193 4.320 0.000 0.000 0.217 194 A C 2.226 179.838 177.584 0.045 0.000 1.175 194 A CA 1.420 53.490 52.037 0.054 0.000 0.627 194 A CB -0.415 18.619 19.000 0.056 0.000 0.815 194 A HN 0.543 nan 8.150 nan 0.000 0.443 195 R N -0.516 120.011 120.500 0.045 0.000 2.115 195 R HA 0.001 4.341 4.340 0.000 0.000 0.230 195 R C 2.362 178.682 176.300 0.034 0.000 1.111 195 R CA 1.029 57.151 56.100 0.036 0.000 0.976 195 R CB -0.371 29.950 30.300 0.035 0.000 0.870 195 R HN 0.501 nan 8.270 nan 0.000 0.445 196 A N 0.814 123.659 122.820 0.041 0.000 1.968 196 A HA -0.159 4.161 4.320 0.000 0.000 0.217 196 A C 2.100 179.704 177.584 0.033 0.000 1.169 196 A CA 0.852 52.911 52.037 0.037 0.000 0.638 196 A CB -0.289 18.736 19.000 0.043 0.000 0.812 196 A HN 0.163 nan 8.150 nan 0.000 0.446 197 Q N 0.267 120.089 119.800 0.036 0.000 2.084 197 Q HA -0.122 4.219 4.340 0.000 0.000 0.202 197 Q C 2.120 178.136 176.000 0.028 0.000 0.978 197 Q CA 2.047 57.872 55.803 0.035 0.000 0.844 197 Q CB -0.401 28.363 28.738 0.043 0.000 0.898 197 Q HN 0.420 nan 8.270 nan 0.000 0.426 198 V N 0.853 120.782 119.914 0.025 0.000 2.307 198 V HA -0.241 3.880 4.120 0.000 0.000 0.245 198 V C 2.507 178.602 176.094 0.002 0.000 1.045 198 V CA 2.051 64.360 62.300 0.015 0.000 1.024 198 V CB -0.481 31.352 31.823 0.016 0.000 0.651 198 V HN 0.318 nan 8.190 nan 0.000 0.449 199 R N 0.478 120.982 120.500 0.007 0.000 2.075 199 R HA -0.114 4.226 4.340 0.000 0.000 0.232 199 R C 2.410 178.707 176.300 -0.005 0.000 1.126 199 R CA 1.919 58.019 56.100 -0.000 0.000 0.963 199 R CB -0.620 29.686 30.300 0.009 0.000 0.858 199 R HN 0.720 nan 8.270 nan 0.000 0.435 200 T N -3.751 110.808 114.554 0.009 0.000 3.051 200 T HA 0.163 4.513 4.350 0.000 0.000 0.255 200 T C 1.513 176.230 174.700 0.028 0.000 1.085 200 T CA 0.565 62.677 62.100 0.019 0.000 1.109 200 T CB 0.566 69.455 68.868 0.035 0.000 0.921 200 T HN 0.383 nan 8.240 nan 0.000 0.488 201 G N 1.375 110.185 108.800 0.017 0.000 2.148 201 G HA2 -0.203 3.757 3.960 0.000 0.000 0.254 201 G HA3 -0.203 3.757 3.960 0.000 0.000 0.254 201 G C -0.073 174.860 174.900 0.054 0.000 0.981 201 G CA 0.353 45.469 45.100 0.027 0.000 0.670 201 G HN 0.645 nan 8.290 nan 0.000 0.528 202 L N 0.406 121.660 121.223 0.051 0.000 2.399 202 L HA 0.475 4.815 4.340 0.000 0.000 0.265 202 L C -1.687 175.194 176.870 0.018 0.000 1.089 202 L CA -2.396 52.475 54.840 0.052 0.000 0.802 202 L CB 1.043 43.142 42.059 0.066 0.000 1.180 202 L HN -0.122 nan 8.230 nan 0.000 0.454 203 P HA 0.131 nan 4.420 nan 0.000 0.270 203 P C -0.916 176.370 177.300 -0.023 0.000 1.223 203 P CA -0.268 62.802 63.100 -0.049 0.000 0.785 203 P CB 0.729 32.268 31.700 -0.267 0.000 0.923 207 H N 5.078 124.141 119.070 -0.012 0.000 2.848 207 H HA 0.658 5.214 4.556 0.000 0.000 0.317 207 H C -0.877 174.430 175.328 -0.036 0.000 1.046 207 H CA 0.135 56.192 56.048 0.015 0.000 1.470 207 H CB 0.750 30.634 29.762 0.203 0.000 1.483 207 H HN 0.601 nan 8.280 nan 0.000 0.548 208 L N 7.531 128.485 121.223 -0.448 0.000 2.331 208 L HA 0.372 4.713 4.340 0.000 0.000 0.275 208 L C -1.956 174.705 176.870 -0.347 0.000 1.022 208 L CA -2.439 52.218 54.840 -0.304 0.000 0.812 208 L CB 2.100 44.038 42.059 -0.202 0.000 1.257 208 L HN 0.721 nan 8.230 nan 0.000 0.435 209 P HA 0.032 nan 4.420 nan 0.000 0.256 209 P C 0.979 178.381 177.300 0.170 0.000 1.688 209 P CA -0.041 63.101 63.100 0.070 0.000 1.162 209 P CB 0.476 32.222 31.700 0.076 0.000 1.870 210 G N 1.668 110.464 108.800 -0.007 0.000 2.596 210 G HA2 -0.248 3.713 3.960 0.000 0.000 0.223 210 G HA3 -0.248 3.713 3.960 0.000 0.000 0.223 210 G C 0.895 175.633 174.900 -0.270 0.000 1.120 210 G CA 0.194 45.150 45.100 -0.240 0.000 0.752 210 G HN 0.458 nan 8.290 nan 0.000 0.596 211 W N -0.618 120.699 121.300 0.029 0.000 3.345 211 W HA 0.419 5.079 4.660 0.000 0.000 0.282 211 W C 0.132 176.446 176.519 -0.340 0.000 1.302 211 W CA -0.488 56.776 57.345 -0.136 0.000 1.724 211 W CB -0.305 29.051 29.460 -0.172 0.000 1.104 211 W HN 0.027 nan 8.180 nan 0.000 0.694 212 F N 0.021 120.009 119.950 0.063 0.000 2.629 212 F HA 0.497 5.024 4.527 0.000 0.000 0.386 212 F C 1.089 176.816 175.800 -0.121 0.000 1.135 212 F CA -0.911 57.086 58.000 -0.005 0.000 1.116 212 F CB 0.622 39.641 39.000 0.031 0.000 1.426 212 F HN -0.513 nan 8.300 nan 0.000 0.501 213 R N 1.684 122.240 120.500 0.093 0.000 2.738 213 R HA 0.328 4.668 4.340 0.000 0.000 0.280 213 R C -0.571 175.840 176.300 0.184 0.000 1.456 213 R CA 0.119 56.160 56.100 -0.097 0.000 1.612 213 R CB 0.112 30.175 30.300 -0.395 0.000 1.286 213 R HN 0.608 nan 8.270 nan 0.000 0.660 214 L N -0.130 121.223 121.223 0.217 0.000 2.640 214 L HA 0.271 4.611 4.340 0.000 0.000 0.230 214 L C 1.988 178.955 176.870 0.163 0.000 1.123 214 L CA 0.127 55.083 54.840 0.193 0.000 0.900 214 L CB 0.198 42.325 42.059 0.112 0.000 1.146 214 L HN 0.265 nan 8.230 nan 0.000 0.484 215 A N -0.079 122.843 122.820 0.171 0.000 1.940 215 A HA -0.242 4.079 4.320 0.000 0.000 0.219 215 A C 2.090 179.602 177.584 -0.119 0.000 1.176 215 A CA 1.556 53.558 52.037 -0.058 0.000 0.631 215 A CB -0.577 18.250 19.000 -0.288 0.000 0.814 215 A HN 0.406 nan 8.150 nan 0.000 0.446 216 H N -1.173 117.924 119.070 0.045 0.000 2.428 216 H HA -0.027 4.529 4.556 0.000 0.000 0.296 216 H C 2.246 177.609 175.328 0.059 0.000 1.062 216 H CA 1.572 57.631 56.048 0.020 0.000 1.350 216 H CB -0.086 29.700 29.762 0.039 0.000 1.403 216 H HN 0.560 nan 8.280 nan 0.000 0.533 217 R N 0.684 121.317 120.500 0.222 0.000 2.090 217 R HA -0.069 4.271 4.340 0.000 0.000 0.228 217 R C 2.174 178.608 176.300 0.223 0.000 1.110 217 R CA 0.782 57.006 56.100 0.206 0.000 0.973 217 R CB -0.027 30.421 30.300 0.247 0.000 0.869 217 R HN 0.010 nan 8.270 nan 0.000 0.440 218 V N 1.496 121.531 119.914 0.203 0.000 2.261 218 V HA -0.263 3.858 4.120 0.000 0.000 0.246 218 V C 2.355 178.506 176.094 0.095 0.000 1.047 218 V CA 1.738 64.134 62.300 0.159 0.000 1.015 218 V CB -0.359 31.473 31.823 0.016 0.000 0.642 218 V HN 0.352 nan 8.190 nan 0.000 0.446 219 L N -0.311 120.936 121.223 0.039 0.000 2.131 219 L HA -0.181 4.159 4.340 0.000 0.000 0.210 219 L C 2.348 179.249 176.870 0.052 0.000 1.092 219 L CA 1.385 56.237 54.840 0.020 0.000 0.759 219 L CB -0.773 41.271 42.059 -0.025 0.000 0.903 219 L HN 0.361 nan 8.230 nan 0.000 0.435 220 D N 0.215 120.661 120.400 0.078 0.000 2.117 220 D HA -0.205 4.435 4.640 0.000 0.000 0.197 220 D C 2.180 178.514 176.300 0.056 0.000 0.987 220 D CA 1.158 55.197 54.000 0.065 0.000 0.829 220 D CB -0.111 40.730 40.800 0.068 0.000 0.961 220 D HN 0.273 nan 8.370 nan 0.000 0.460 221 L N 0.402 121.670 121.223 0.076 0.000 2.027 221 L HA -0.152 4.188 4.340 0.000 0.000 0.206 221 L C 2.246 179.153 176.870 0.063 0.000 1.074 221 L CA 0.908 55.789 54.840 0.070 0.000 0.745 221 L CB -0.084 42.044 42.059 0.114 0.000 0.898 221 L HN -0.133 nan 8.230 nan 0.000 0.433 222 V N 0.294 120.248 119.914 0.067 0.000 2.287 222 V HA -0.337 3.783 4.120 0.000 0.000 0.248 222 V C 2.496 178.614 176.094 0.040 0.000 1.053 222 V CA 2.285 64.617 62.300 0.052 0.000 1.027 222 V CB -0.684 31.165 31.823 0.043 0.000 0.646 222 V HN 0.598 nan 8.190 nan 0.000 0.447 223 E N 0.071 120.292 120.200 0.034 0.000 2.110 223 E HA -0.296 4.054 4.350 0.000 0.000 0.193 223 E C 2.271 178.886 176.600 0.025 0.000 0.988 223 E CA 1.612 58.028 56.400 0.027 0.000 0.804 223 E CB -0.158 29.556 29.700 0.024 0.000 0.745 223 E HN 0.723 nan 8.360 nan 0.000 0.458 224 E N 0.053 120.269 120.200 0.027 0.000 2.110 224 E HA -0.202 4.149 4.350 0.000 0.000 0.193 224 E C 1.406 178.018 176.600 0.020 0.000 0.988 224 E CA 0.986 57.398 56.400 0.021 0.000 0.804 224 E CB 0.116 29.827 29.700 0.018 0.000 0.745 224 E HN 0.208 nan 8.360 nan 0.000 0.458 225 E N -0.685 119.531 120.200 0.027 0.000 2.502 225 E HA 0.004 4.354 4.350 0.000 0.000 0.194 225 E C 1.045 177.661 176.600 0.025 0.000 1.062 225 E CA 0.711 57.127 56.400 0.027 0.000 0.867 225 E CB 0.586 30.307 29.700 0.035 0.000 0.888 225 E HN 0.497 nan 8.360 nan 0.000 0.510 226 G N 1.003 109.818 108.800 0.024 0.000 2.159 226 G HA2 -0.315 3.646 3.960 0.000 0.000 0.256 226 G HA3 -0.315 3.646 3.960 0.000 0.000 0.256 226 G C 0.579 175.496 174.900 0.029 0.000 0.977 226 G CA 0.299 45.413 45.100 0.023 0.000 0.652 226 G HN 0.534 nan 8.290 nan 0.000 0.531 227 A N -0.283 122.558 122.820 0.034 0.000 2.346 227 A HA 0.516 4.836 4.320 0.000 0.000 0.252 227 A C 0.397 178.009 177.584 0.047 0.000 1.089 227 A CA 0.454 52.516 52.037 0.042 0.000 0.797 227 A CB 0.363 19.390 19.000 0.045 0.000 1.047 227 A HN 0.344 nan 8.150 nan 0.000 0.494 228 D N 1.245 121.686 120.400 0.068 0.000 2.393 228 D HA 0.255 4.895 4.640 0.000 0.000 0.232 228 D C 1.103 177.448 176.300 0.075 0.000 1.192 228 D CA -0.049 54.005 54.000 0.090 0.000 0.882 228 D CB 0.391 41.289 40.800 0.163 0.000 1.038 228 D HN 0.435 nan 8.370 nan 0.000 0.499 229 L N 3.319 124.558 121.223 0.026 0.000 2.191 229 L HA -0.106 4.234 4.340 0.000 0.000 0.212 229 L C 2.190 179.021 176.870 -0.066 0.000 1.103 229 L CA 0.784 55.615 54.840 -0.015 0.000 0.769 229 L CB -0.164 41.874 42.059 -0.036 0.000 0.908 229 L HN 0.278 nan 8.230 nan 0.000 0.438 230 R N -0.888 119.551 120.500 -0.101 0.000 2.339 230 R HA -0.030 4.310 4.340 0.000 0.000 0.199 230 R C 0.466 176.509 176.300 -0.430 0.000 1.018 230 R CA 0.475 56.402 56.100 -0.289 0.000 1.036 230 R CB -0.040 30.084 30.300 -0.293 0.000 0.899 230 R HN 0.473 nan 8.270 nan 0.000 0.473 231 H N -0.884 118.243 119.070 0.095 0.000 2.665 231 H HA 0.194 4.750 4.556 0.000 0.000 0.248 231 H C -0.419 174.964 175.328 0.091 0.000 1.175 231 H CA -0.107 56.030 56.048 0.148 0.000 0.952 231 H CB 1.147 30.953 29.762 0.073 0.000 1.883 231 H HN -0.106 nan 8.280 nan 0.000 0.623 232 T N 1.732 116.375 114.554 0.149 0.000 2.797 232 T HA 0.393 4.743 4.350 0.000 0.000 0.279 232 T C 0.228 174.996 174.700 0.114 0.000 0.991 232 T CA -0.435 61.715 62.100 0.082 0.000 0.979 232 T CB 2.416 71.302 68.868 0.028 0.000 0.943 232 T HN -0.098 nan 8.240 nan 0.000 0.444 233 V N 4.997 124.940 119.914 0.047 0.000 2.384 233 V HA 0.407 4.527 4.120 0.000 0.000 0.287 233 V C -0.189 175.871 176.094 -0.058 0.000 1.020 233 V CA -0.829 61.487 62.300 0.027 0.000 0.850 233 V CB 1.396 33.179 31.823 -0.067 0.000 0.987 233 V HN 0.737 nan 8.190 nan 0.000 0.436 234 L N 4.783 125.946 121.223 -0.101 0.000 2.259 234 L HA 0.379 4.719 4.340 0.000 0.000 0.288 234 L C 0.072 176.778 176.870 -0.273 0.000 1.051 234 L CA -0.189 54.539 54.840 -0.187 0.000 0.824 234 L CB 0.744 42.667 42.059 -0.227 0.000 1.206 234 L HN 0.653 nan 8.230 nan 0.000 0.429 235 C N 2.629 121.722 119.300 -0.345 0.000 2.656 235 C HA 0.319 4.779 4.460 0.000 0.000 0.391 235 C C 0.588 175.176 174.990 -0.670 0.000 1.300 235 C CA -0.424 58.228 59.018 -0.611 0.000 2.302 235 C CB -0.301 26.908 27.740 -0.885 0.000 2.655 235 C HN 0.828 nan 8.230 nan 0.000 0.656 239 P HA -0.052 nan 4.420 nan 0.000 0.223 239 P C 0.911 178.078 177.300 -0.221 0.000 1.144 239 P CA 1.584 64.437 63.100 -0.412 0.000 0.783 239 P CB -0.097 30.773 31.700 -1.384 0.000 0.771 240 S N -2.170 113.442 115.700 -0.146 0.000 2.583 240 S HA 0.071 4.541 4.470 0.000 0.000 0.239 240 S C 0.610 175.195 174.600 -0.025 0.000 0.966 240 S CA -0.750 57.384 58.200 -0.111 0.000 0.973 240 S CB -1.556 61.644 63.200 0.000 0.000 0.794 240 S HN 0.352 nan 8.310 nan 0.000 0.463 244 P HA -0.137 nan 4.420 nan 0.000 0.218 244 P C 1.579 178.895 177.300 0.027 0.000 1.148 244 P CA 0.533 63.667 63.100 0.057 0.000 0.822 244 P CB 0.642 32.369 31.700 0.044 0.000 0.784 245 V N -0.590 119.346 119.914 0.037 0.000 2.307 245 V HA -0.253 3.867 4.120 0.000 0.000 0.245 245 V C 2.673 178.817 176.094 0.082 0.000 1.045 245 V CA 1.846 64.163 62.300 0.029 0.000 1.024 245 V CB -1.626 30.219 31.823 0.036 0.000 0.651 245 V HN -0.019 nan 8.190 nan 0.000 0.449 246 Y N 1.281 121.578 120.300 -0.005 0.000 2.081 246 Y HA -0.311 4.239 4.550 0.000 0.000 0.280 246 Y C 2.692 178.570 175.900 -0.037 0.000 1.163 246 Y CA 2.149 60.262 58.100 0.021 0.000 1.135 246 Y CB -0.440 38.017 38.460 -0.006 0.000 0.970 246 Y HN 0.305 nan 8.280 nan 0.000 0.498 247 Q N -0.330 119.446 119.800 -0.040 0.000 2.084 247 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 247 Q C 2.535 178.384 176.000 -0.252 0.000 0.978 247 Q CA 1.414 57.104 55.803 -0.187 0.000 0.844 247 Q CB -0.445 28.302 28.738 0.015 0.000 0.898 247 Q HN 0.612 nan 8.270 nan 0.000 0.426 248 A N 1.282 123.982 122.820 -0.200 0.000 1.930 248 A HA -0.167 4.153 4.320 0.000 0.000 0.217 248 A C 2.356 179.665 177.584 -0.458 0.000 1.175 248 A CA 1.875 53.682 52.037 -0.383 0.000 0.627 248 A CB -0.943 17.943 19.000 -0.191 0.000 0.815 248 A HN 0.536 nan 8.150 nan 0.000 0.443 249 T N -1.414 113.015 114.554 -0.207 0.000 2.867 249 T HA -0.029 4.321 4.350 0.000 0.000 0.268 249 T C 1.800 176.436 174.700 -0.106 0.000 1.057 249 T CA 1.319 63.364 62.100 -0.091 0.000 1.136 249 T CB -0.483 68.423 68.868 0.064 0.000 0.874 249 T HN 0.293 nan 8.240 nan 0.000 0.466 250 L N 0.921 121.971 121.223 -0.288 0.000 2.027 250 L HA 0.078 4.418 4.340 0.000 0.000 0.206 250 L C 3.348 180.000 176.870 -0.362 0.000 1.074 250 L CA 1.234 55.809 54.840 -0.442 0.000 0.745 250 L CB -0.806 40.854 42.059 -0.665 0.000 0.898 250 L HN 0.354 nan 8.230 nan 0.000 0.433 251 A N -0.422 122.129 122.820 -0.448 0.000 1.940 251 A HA -0.293 4.027 4.320 0.000 0.000 0.219 251 A C 2.190 179.530 177.584 -0.406 0.000 1.176 251 A CA 1.916 53.672 52.037 -0.468 0.000 0.631 251 A CB -0.536 18.065 19.000 -0.665 0.000 0.814 251 A HN 0.417 nan 8.150 nan 0.000 0.446 252 Q N 0.195 119.718 119.800 -0.462 0.000 2.124 252 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 252 Q C 1.990 177.951 176.000 -0.065 0.000 0.977 252 Q CA 1.781 57.507 55.803 -0.127 0.000 0.850 252 Q CB -0.355 28.348 28.738 -0.059 0.000 0.901 252 Q HN 0.668 nan 8.270 nan 0.000 0.429 253 R N -1.508 118.931 120.500 -0.101 0.000 2.285 253 R HA 0.043 4.383 4.340 0.000 0.000 0.213 253 R C 1.110 177.353 176.300 -0.095 0.000 1.068 253 R CA 0.766 56.826 56.100 -0.066 0.000 1.004 253 R CB 0.055 30.328 30.300 -0.046 0.000 0.873 253 R HN 0.500 nan 8.270 nan 0.000 0.467 254 G N -0.520 108.193 108.800 -0.145 0.000 2.253 254 G HA2 -0.237 3.723 3.960 0.000 0.000 0.209 254 G HA3 -0.237 3.723 3.960 0.000 0.000 0.209 254 G C 0.221 174.942 174.900 -0.299 0.000 0.997 254 G CA -0.194 44.789 45.100 -0.194 0.000 0.640 254 G HN 0.503 nan 8.290 nan 0.000 0.496 255 A N 0.172 122.842 122.820 -0.251 0.000 2.386 255 A HA 0.677 4.998 4.320 0.000 0.000 0.248 255 A C 0.005 177.406 177.584 -0.304 0.000 1.082 255 A CA 0.017 51.914 52.037 -0.235 0.000 0.789 255 A CB 0.165 19.061 19.000 -0.172 0.000 1.025 255 A HN 0.612 nan 8.150 nan 0.000 0.490 256 F N 0.110 119.977 119.950 -0.138 0.000 2.399 256 F HA 0.391 4.918 4.527 0.000 0.000 0.342 256 F C 0.427 176.135 175.800 -0.154 0.000 1.106 256 F CA 0.186 58.116 58.000 -0.117 0.000 1.196 256 F CB 1.000 39.935 39.000 -0.107 0.000 1.163 256 F HN 0.273 nan 8.300 nan 0.000 0.547 257 L N 3.120 124.372 121.223 0.048 0.000 2.276 257 L HA 0.345 4.685 4.340 0.000 0.000 0.286 257 L C -0.264 176.539 176.870 -0.111 0.000 1.024 257 L CA -0.461 54.306 54.840 -0.122 0.000 0.826 257 L CB 1.267 43.263 42.059 -0.105 0.000 1.211 257 L HN 0.611 nan 8.230 nan 0.000 0.422 258 E N 3.501 123.555 120.200 -0.242 0.000 2.081 258 E HA 0.264 4.614 4.350 0.000 0.000 0.281 258 E C -1.117 175.263 176.600 -0.367 0.000 0.986 258 E CA -0.633 55.650 56.400 -0.195 0.000 0.796 258 E CB 0.686 30.280 29.700 -0.177 0.000 1.085 258 E HN 0.352 nan 8.360 nan 0.000 0.398 259 F N 4.965 124.855 119.950 -0.100 0.000 2.467 259 F HA 0.163 4.690 4.527 0.000 0.000 0.349 259 F C 0.095 175.798 175.800 -0.161 0.000 1.182 259 F CA -0.749 57.176 58.000 -0.125 0.000 1.279 259 F CB 0.049 38.986 39.000 -0.106 0.000 1.626 259 F HN 0.432 nan 8.300 nan 0.000 0.596 266 F N 1.229 121.134 119.950 -0.075 0.000 2.535 266 F HA 0.452 4.979 4.527 0.000 0.000 0.332 266 F C 0.506 176.195 175.800 -0.185 0.000 1.208 266 F CA -0.905 56.962 58.000 -0.222 0.000 1.330 266 F CB 0.141 38.814 39.000 -0.545 0.000 1.167 266 F HN -0.061 nan 8.300 nan 0.000 0.597 267 F N 1.713 121.596 119.950 -0.112 0.000 2.402 267 F HA 0.416 4.944 4.527 0.000 0.000 0.355 267 F C -1.261 174.404 175.800 -0.225 0.000 1.123 267 F CA -1.443 56.488 58.000 -0.115 0.000 1.021 267 F CB 0.330 39.300 39.000 -0.050 0.000 1.160 267 F HN 0.231 nan 8.300 nan 0.000 0.451 268 Y N 6.370 126.302 120.300 -0.613 0.000 2.627 268 Y HA 0.389 4.939 4.550 0.000 0.000 0.347 268 Y C 1.320 176.826 175.900 -0.657 0.000 1.099 268 Y CA 0.075 57.914 58.100 -0.435 0.000 1.408 268 Y CB 0.616 38.906 38.460 -0.284 0.000 1.247 268 Y HN 0.824 nan 8.280 nan 0.000 0.506 269 A N 2.255 124.904 122.820 -0.284 0.000 1.927 269 A HA -0.296 4.024 4.320 0.000 0.000 0.220 269 A C 2.179 179.713 177.584 -0.084 0.000 1.185 269 A CA 2.299 54.265 52.037 -0.118 0.000 0.639 269 A CB -0.474 18.563 19.000 0.062 0.000 0.820 269 A HN 0.826 nan 8.150 nan 0.000 0.451 270 D N -0.902 119.492 120.400 -0.011 0.000 2.103 270 D HA -0.278 4.362 4.640 0.000 0.000 0.190 270 D C 1.881 178.148 176.300 -0.056 0.000 0.997 270 D CA 1.776 55.768 54.000 -0.013 0.000 0.833 270 D CB -0.694 40.130 40.800 0.041 0.000 0.961 270 D HN 0.648 nan 8.370 nan 0.000 0.447 271 Q N 0.005 119.749 119.800 -0.093 0.000 2.424 271 Q HA 0.125 4.465 4.340 0.000 0.000 0.204 271 Q C 0.779 176.649 176.000 -0.217 0.000 0.933 271 Q CA 0.593 56.314 55.803 -0.136 0.000 0.929 271 Q CB 0.205 28.832 28.738 -0.184 0.000 1.037 271 Q HN 0.555 nan 8.270 nan 0.000 0.511 272 G N 1.053 109.656 108.800 -0.327 0.000 2.246 272 G HA2 -0.238 3.722 3.960 0.000 0.000 0.273 272 G HA3 -0.238 3.722 3.960 0.000 0.000 0.273 272 G C -0.081 174.592 174.900 -0.379 0.000 1.055 272 G CA 0.466 45.385 45.100 -0.302 0.000 0.851 272 G HN 0.380 nan 8.290 nan 0.000 0.500 273 V N -3.427 116.054 119.914 -0.722 0.000 2.864 273 V HA 0.921 5.041 4.120 0.000 0.000 0.314 273 V C -0.323 175.468 176.094 -0.505 0.000 1.073 273 V CA -1.343 60.498 62.300 -0.766 0.000 0.956 273 V CB 2.150 32.934 31.823 -1.732 0.000 1.023 273 V HN 0.510 nan 8.190 nan 0.000 0.435 274 Q N 1.901 121.714 119.800 0.020 0.000 2.316 274 Q HA 0.547 4.887 4.340 0.000 0.000 0.264 274 Q C -0.851 175.518 176.000 0.616 0.000 0.987 274 Q CA -0.192 55.842 55.803 0.385 0.000 0.852 274 Q CB 1.480 30.473 28.738 0.425 0.000 1.287 274 Q HN 1.034 nan 8.270 nan 0.000 0.448 275 C N 6.997 126.613 119.300 0.527 0.000 2.593 275 C HA 0.457 4.918 4.460 0.000 0.000 0.409 275 C C -1.719 173.431 174.990 0.268 0.000 1.304 275 C CA -0.812 58.498 59.018 0.486 0.000 2.007 275 C CB -0.294 27.618 27.740 0.287 0.000 2.614 275 C HN 0.762 nan 8.230 nan 0.000 0.585 276 P HA 0.171 nan 4.420 nan 0.000 0.274 276 P C -0.340 176.950 177.300 -0.015 0.000 1.256 276 P CA 0.032 63.167 63.100 0.059 0.000 0.795 276 P CB 0.569 32.227 31.700 -0.070 0.000 1.038 277 S N -0.536 115.131 115.700 -0.055 0.000 2.632 277 S HA 0.161 4.632 4.470 0.000 0.000 0.267 277 S C 0.811 175.394 174.600 -0.028 0.000 1.276 277 S CA -0.383 57.804 58.200 -0.022 0.000 0.998 277 S CB 0.272 63.476 63.200 0.007 0.000 0.953 277 S HN 0.307 nan 8.310 nan 0.000 0.547 278 D N 0.680 121.110 120.400 0.050 0.000 2.178 278 D HA -0.055 4.586 4.640 0.000 0.000 0.202 278 D C 1.201 177.594 176.300 0.154 0.000 0.974 278 D CA 1.067 55.153 54.000 0.144 0.000 0.841 278 D CB -0.325 40.664 40.800 0.314 0.000 0.953 278 D HN 0.600 nan 8.370 nan 0.000 0.478 279 D N 0.711 121.173 120.400 0.103 0.000 2.117 279 D HA -0.109 4.531 4.640 0.000 0.000 0.197 279 D C 1.908 178.216 176.300 0.015 0.000 0.987 279 D CA 0.762 54.821 54.000 0.098 0.000 0.829 279 D CB -0.042 40.855 40.800 0.162 0.000 0.961 279 D HN 0.335 nan 8.370 nan 0.000 0.460 280 E N -0.151 120.020 120.200 -0.049 0.000 2.077 280 E HA -0.118 4.232 4.350 0.000 0.000 0.193 280 E C 2.221 178.715 176.600 -0.177 0.000 0.989 280 E CA 0.612 56.917 56.400 -0.160 0.000 0.800 280 E CB 0.141 29.565 29.700 -0.461 0.000 0.746 280 E HN 0.098 nan 8.360 nan 0.000 0.452 281 V N 1.185 121.003 119.914 -0.160 0.000 2.427 281 V HA -0.230 3.890 4.120 0.000 0.000 0.248 281 V C 2.276 178.288 176.094 -0.137 0.000 1.051 281 V CA 1.643 63.879 62.300 -0.108 0.000 1.048 281 V CB -0.575 31.204 31.823 -0.073 0.000 0.666 281 V HN 0.309 nan 8.190 nan 0.000 0.456 282 A N -0.027 122.727 122.820 -0.109 0.000 1.908 282 A HA -0.245 4.075 4.320 0.000 0.000 0.218 282 A C 2.388 179.779 177.584 -0.323 0.000 1.181 282 A CA 1.881 53.709 52.037 -0.348 0.000 0.627 282 A CB -0.505 17.929 19.000 -0.944 0.000 0.818 282 A HN 0.483 nan 8.150 nan 0.000 0.445 283 R N -0.749 119.645 120.500 -0.177 0.000 2.081 283 R HA -0.088 4.252 4.340 0.000 0.000 0.235 283 R C 2.521 178.825 176.300 0.006 0.000 1.131 283 R CA 1.174 57.279 56.100 0.009 0.000 0.960 283 R CB -0.469 29.893 30.300 0.103 0.000 0.856 283 R HN 0.532 nan 8.270 nan 0.000 0.436 284 A N 1.299 124.116 122.820 -0.006 0.000 1.877 284 A HA -0.160 4.160 4.320 0.000 0.000 0.216 284 A C 2.145 179.687 177.584 -0.069 0.000 1.186 284 A CA 1.277 53.330 52.037 0.027 0.000 0.620 284 A CB -0.505 18.558 19.000 0.106 0.000 0.822 284 A HN 0.190 nan 8.150 nan 0.000 0.443 285 I N -1.028 119.389 120.570 -0.255 0.000 2.226 285 I HA -0.239 3.932 4.170 0.000 0.000 0.245 285 I C 2.420 178.478 176.117 -0.098 0.000 1.100 285 I CA 1.121 62.258 61.300 -0.272 0.000 1.374 285 I CB -0.240 37.548 38.000 -0.353 0.000 1.057 285 I HN 0.347 nan 8.210 nan 0.000 0.413 286 L N 0.952 122.130 121.223 -0.075 0.000 2.046 286 L HA -0.104 4.236 4.340 0.000 0.000 0.208 286 L C 2.382 179.270 176.870 0.030 0.000 1.077 286 L CA 2.152 56.979 54.840 -0.021 0.000 0.747 286 L CB -1.111 40.954 42.059 0.010 0.000 0.896 286 L HN 0.202 nan 8.230 nan 0.000 0.432 287 G N -0.718 108.123 108.800 0.069 0.000 2.421 287 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 287 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 287 G C 1.612 176.656 174.900 0.239 0.000 1.171 287 G CA 1.057 46.252 45.100 0.158 0.000 0.775 287 G HN 0.411 nan 8.290 nan 0.000 0.543 288 L N 0.678 122.012 121.223 0.186 0.000 2.083 288 L HA -0.061 4.280 4.340 0.000 0.000 0.209 288 L C 3.400 180.400 176.870 0.217 0.000 1.083 288 L CA 1.027 56.025 54.840 0.262 0.000 0.752 288 L CB -0.352 41.830 42.059 0.206 0.000 0.899 288 L HN 0.312 nan 8.230 nan 0.000 0.433 289 A N -0.283 122.588 122.820 0.084 0.000 1.898 289 A HA -0.214 4.106 4.320 0.000 0.000 0.216 289 A C 1.917 179.480 177.584 -0.035 0.000 1.181 289 A CA 1.805 53.840 52.037 -0.004 0.000 0.620 289 A CB -0.487 18.485 19.000 -0.046 0.000 0.819 289 A HN 0.342 nan 8.150 nan 0.000 0.442 290 D N -0.597 119.786 120.400 -0.028 0.000 2.218 290 D HA -0.114 4.526 4.640 0.000 0.000 0.204 290 D C 1.015 177.167 176.300 -0.247 0.000 0.976 290 D CA 0.997 54.920 54.000 -0.130 0.000 0.853 290 D CB -0.373 40.336 40.800 -0.151 0.000 0.939 290 D HN 0.581 nan 8.370 nan 0.000 0.481 291 H N -0.724 118.329 119.070 -0.029 0.000 2.538 291 H HA 0.270 4.826 4.556 0.000 0.000 0.286 291 H C 1.223 176.301 175.328 -0.418 0.000 1.035 291 H CA 0.614 56.608 56.048 -0.091 0.000 1.169 291 H CB 0.467 30.290 29.762 0.102 0.000 1.417 291 H HN 0.151 nan 8.280 nan 0.000 0.567 292 G N 0.964 109.595 108.800 -0.281 0.000 2.143 292 G HA2 -0.311 3.650 3.960 0.000 0.000 0.248 292 G HA3 -0.311 3.650 3.960 0.000 0.000 0.248 292 G C -0.004 174.589 174.900 -0.511 0.000 0.991 292 G CA 0.036 44.906 45.100 -0.383 0.000 0.689 292 G HN 0.440 nan 8.290 nan 0.000 0.522 293 Y N -0.820 119.488 120.300 0.014 0.000 2.658 293 Y HA 0.459 5.009 4.550 0.000 0.000 0.276 293 Y C 2.069 177.945 175.900 -0.039 0.000 1.167 293 Y CA -0.183 57.909 58.100 -0.012 0.000 1.230 293 Y CB 0.092 38.554 38.460 0.003 0.000 1.144 293 Y HN 0.255 nan 8.280 nan 0.000 0.529 294 L N 1.450 122.658 121.223 -0.026 0.000 2.081 294 L HA -0.243 4.097 4.340 0.000 0.000 0.212 294 L C 1.812 178.660 176.870 -0.037 0.000 1.080 294 L CA 2.276 57.059 54.840 -0.096 0.000 0.754 294 L CB -0.508 41.343 42.059 -0.346 0.000 0.893 294 L HN 0.372 nan 8.230 nan 0.000 0.433 295 D N -2.209 118.181 120.400 -0.016 0.000 2.371 295 D HA -0.123 4.517 4.640 0.000 0.000 0.234 295 D C 1.495 177.837 176.300 0.070 0.000 1.049 295 D CA 0.477 54.516 54.000 0.065 0.000 0.907 295 D CB -0.188 40.671 40.800 0.098 0.000 0.891 295 D HN 0.261 nan 8.370 nan 0.000 0.531 296 R N -0.128 120.398 120.500 0.042 0.000 2.397 296 R HA 0.338 4.678 4.340 0.000 0.000 0.241 296 R C 0.276 176.707 176.300 0.218 0.000 0.914 296 R CA -0.275 55.792 56.100 -0.055 0.000 1.071 296 R CB 0.541 30.767 30.300 -0.124 0.000 1.116 296 R HN 0.306 nan 8.270 nan 0.000 0.524 297 I N 2.266 122.973 120.570 0.229 0.000 2.365 297 I HA 0.249 4.420 4.170 0.000 0.000 0.291 297 I C -0.070 176.190 176.117 0.239 0.000 1.004 297 I CA -0.306 61.150 61.300 0.260 0.000 1.311 297 I CB 0.948 39.062 38.000 0.189 0.000 1.401 297 I HN -0.272 nan 8.210 nan 0.000 0.491 298 L N 7.001 128.364 121.223 0.233 0.000 2.370 298 L HA 0.634 4.974 4.340 0.000 0.000 0.266 298 L C -0.791 176.163 176.870 0.139 0.000 1.002 298 L CA -0.739 54.176 54.840 0.125 0.000 0.818 298 L CB 2.163 44.238 42.059 0.027 0.000 1.325 298 L HN 0.424 nan 8.230 nan 0.000 0.418 299 L N 1.312 122.581 121.223 0.077 0.000 2.362 299 L HA 0.794 5.134 4.340 0.000 0.000 0.271 299 L C -0.220 176.632 176.870 -0.030 0.000 1.002 299 L CA -0.300 54.563 54.840 0.037 0.000 0.818 299 L CB 2.021 44.111 42.059 0.052 0.000 1.298 299 L HN 0.610 nan 8.230 nan 0.000 0.420 300 S N -1.343 114.297 115.700 -0.101 0.000 2.655 300 S HA 0.390 4.860 4.470 0.000 0.000 0.266 300 S C -0.417 174.073 174.600 -0.184 0.000 1.149 300 S CA -0.483 57.651 58.200 -0.110 0.000 0.818 300 S CB 1.038 64.265 63.200 0.045 0.000 1.130 300 S HN 0.761 nan 8.310 nan 0.000 0.476 301 H N 0.641 119.749 119.070 0.064 0.000 2.604 301 H HA 0.354 4.910 4.556 0.000 0.000 0.273 301 H C 0.104 175.496 175.328 0.107 0.000 0.971 301 H CA 0.614 56.697 56.048 0.058 0.000 1.249 301 H CB 0.127 29.921 29.762 0.054 0.000 1.449 301 H HN 0.622 nan 8.280 nan 0.000 0.512 302 D N 0.599 121.193 120.400 0.322 0.000 2.699 302 D HA -0.167 4.473 4.640 0.000 0.000 0.239 302 D C -0.850 175.763 176.300 0.521 0.000 1.136 302 D CA 0.151 54.399 54.000 0.413 0.000 0.668 302 D CB -1.445 39.500 40.800 0.241 0.000 1.060 302 D HN 0.095 nan 8.370 nan 0.000 0.429 303 V N 1.609 121.760 119.914 0.395 0.000 2.509 303 V HA 0.106 4.226 4.120 0.000 0.000 0.297 303 V C 1.368 177.739 176.094 0.462 0.000 1.014 303 V CA 1.395 63.844 62.300 0.249 0.000 1.127 303 V CB -0.180 31.606 31.823 -0.061 0.000 0.925 303 V HN 0.399 nan 8.190 nan 0.000 0.480 304 F N 4.362 124.413 119.950 0.169 0.000 2.974 304 F HA 0.595 5.122 4.527 0.000 0.000 0.357 304 F C -0.190 175.619 175.800 0.015 0.000 1.114 304 F CA -0.511 57.546 58.000 0.096 0.000 1.099 304 F CB 0.210 39.225 39.000 0.025 0.000 1.205 304 F HN 0.260 nan 8.300 nan 0.000 0.535 305 V N -1.600 117.991 119.914 -0.538 0.000 3.114 305 V HA 0.528 4.648 4.120 0.000 0.000 0.308 305 V C -0.008 175.902 176.094 -0.306 0.000 1.168 305 V CA -1.600 60.399 62.300 -0.501 0.000 1.015 305 V CB 1.639 32.988 31.823 -0.791 0.000 1.050 305 V HN 0.159 nan 8.190 nan 0.000 0.433 310 T N -2.163 112.354 114.554 -0.061 0.000 2.833 310 T HA -0.206 4.144 4.350 0.000 0.000 0.269 310 T C 1.617 176.276 174.700 -0.068 0.000 1.054 310 T CA 1.510 63.589 62.100 -0.035 0.000 1.135 310 T CB -0.152 68.715 68.868 -0.001 0.000 0.869 310 T HN 0.630 nan 8.240 nan 0.000 0.466 311 R N 0.571 120.982 120.500 -0.148 0.000 2.159 311 R HA -0.047 4.294 4.340 0.000 0.000 0.237 311 R C 0.744 176.786 176.300 -0.430 0.000 1.131 311 R CA 1.248 57.156 56.100 -0.319 0.000 0.982 311 R CB -0.930 29.083 30.300 -0.479 0.000 0.868 311 R HN 0.599 nan 8.270 nan 0.000 0.453 312 Y N -1.026 119.262 120.300 -0.019 0.000 2.658 312 Y HA 0.374 4.924 4.550 0.000 0.000 0.276 312 Y C 1.265 177.150 175.900 -0.024 0.000 1.167 312 Y CA -0.152 57.936 58.100 -0.021 0.000 1.230 312 Y CB 0.774 39.206 38.460 -0.047 0.000 1.144 312 Y HN 0.280 nan 8.280 nan 0.000 0.529 313 G N -0.679 108.162 108.800 0.067 0.000 2.175 313 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 313 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 313 G C 0.800 175.714 174.900 0.024 0.000 0.982 313 G CA -0.091 45.035 45.100 0.044 0.000 0.641 313 G HN 0.751 nan 8.290 nan 0.000 0.527 314 G N -0.615 108.196 108.800 0.019 0.000 2.563 314 G HA2 0.475 4.435 3.960 0.000 0.000 0.283 314 G HA3 0.475 4.435 3.960 0.000 0.000 0.283 314 G C 0.696 175.552 174.900 -0.074 0.000 1.309 314 G CA 0.235 45.320 45.100 -0.025 0.000 1.022 314 G HN 0.326 nan 8.290 nan 0.000 0.501 315 N N -0.488 118.120 118.700 -0.154 0.000 2.446 315 N HA 0.247 4.988 4.740 0.000 0.000 0.179 315 N C 1.326 176.796 175.510 -0.068 0.000 1.054 315 N CA 0.547 53.502 53.050 -0.158 0.000 0.905 315 N CB 0.210 38.404 38.487 -0.488 0.000 0.973 315 N HN 0.930 nan 8.380 nan 0.000 0.448 316 G N 0.862 109.539 108.800 -0.206 0.000 2.645 316 G HA2 -0.332 3.628 3.960 0.000 0.000 0.239 316 G HA3 -0.332 3.628 3.960 0.000 0.000 0.239 316 G C -0.294 174.269 174.900 -0.562 0.000 1.331 316 G CA -0.051 44.860 45.100 -0.316 0.000 0.890 316 G HN 0.322 nan 8.290 nan 0.000 0.572 317 Y N 0.482 120.652 120.300 -0.216 0.000 2.458 317 Y HA 0.528 5.079 4.550 0.000 0.000 0.256 317 Y C 2.366 178.206 175.900 -0.100 0.000 1.159 317 Y CA 1.049 58.911 58.100 -0.396 0.000 1.261 317 Y CB 0.355 38.686 38.460 -0.216 0.000 1.119 317 Y HN 0.815 nan 8.280 nan 0.000 0.524 318 A N -1.399 121.566 122.820 0.242 0.000 2.390 318 A HA 0.109 4.430 4.320 0.000 0.000 0.232 318 A C 1.458 179.298 177.584 0.427 0.000 1.233 318 A CA -0.274 52.005 52.037 0.402 0.000 0.907 318 A CB -0.710 18.472 19.000 0.304 0.000 0.967 318 A HN 0.424 nan 8.150 nan 0.000 0.512 319 F N 0.545 120.722 119.950 0.379 0.000 2.102 319 F HA -0.173 4.354 4.527 0.000 0.000 0.298 319 F C 2.116 178.175 175.800 0.430 0.000 1.105 319 F CA 2.228 60.494 58.000 0.444 0.000 1.239 319 F CB -0.171 39.064 39.000 0.392 0.000 0.991 319 F HN 0.055 nan 8.300 nan 0.000 0.474 320 V N -0.098 120.130 119.914 0.523 0.000 2.255 320 V HA -0.370 3.750 4.120 0.000 0.000 0.247 320 V C 2.329 178.535 176.094 0.188 0.000 1.051 320 V CA 2.549 64.948 62.300 0.166 0.000 1.018 320 V CB -1.136 30.639 31.823 -0.079 0.000 0.641 320 V HN 0.444 nan 8.190 nan 0.000 0.445 321 T N -0.527 114.198 114.554 0.286 0.000 2.737 321 T HA -0.198 4.153 4.350 0.000 0.000 0.265 321 T C 1.938 176.662 174.700 0.040 0.000 1.038 321 T CA 1.599 63.846 62.100 0.246 0.000 1.144 321 T CB -0.203 68.868 68.868 0.339 0.000 0.866 321 T HN 0.452 nan 8.240 nan 0.000 0.434 322 K N -0.277 120.087 120.400 -0.059 0.000 2.103 322 K HA -0.025 4.295 4.320 0.000 0.000 0.204 322 K C 2.194 178.447 176.600 -0.579 0.000 1.052 322 K CA 1.021 57.111 56.287 -0.328 0.000 0.945 322 K CB 0.008 32.254 32.500 -0.423 0.000 0.722 322 K HN 0.460 nan 8.250 nan 0.000 0.443 323 H N -2.270 116.629 119.070 -0.285 0.000 2.657 323 H HA 0.065 4.621 4.556 0.000 0.000 0.262 323 H C 1.538 176.687 175.328 -0.298 0.000 0.965 323 H CA 0.220 56.033 56.048 -0.392 0.000 1.184 323 H CB 0.031 29.345 29.762 -0.747 0.000 1.443 323 H HN 0.047 nan 8.280 nan 0.000 0.462 324 F N 2.333 122.069 119.950 -0.356 0.000 2.206 324 F HA -0.018 4.510 4.527 0.000 0.000 0.298 324 F C 2.159 177.902 175.800 -0.095 0.000 1.090 324 F CA 0.681 58.576 58.000 -0.175 0.000 1.323 324 F CB -0.427 38.504 39.000 -0.115 0.000 1.028 324 F HN -0.068 nan 8.300 nan 0.000 0.492 325 L N 0.382 121.551 121.223 -0.090 0.000 2.012 325 L HA -0.175 4.165 4.340 0.000 0.000 0.210 325 L C -0.409 176.353 176.870 -0.180 0.000 1.073 325 L CA 1.477 56.234 54.840 -0.138 0.000 0.748 325 L CB -2.275 39.778 42.059 -0.010 0.000 0.891 325 L HN 0.094 nan 8.230 nan 0.000 0.431 326 P HA -0.166 nan 4.420 nan 0.000 0.218 326 P C 1.519 178.752 177.300 -0.112 0.000 1.149 326 P CA 1.224 64.267 63.100 -0.095 0.000 0.817 326 P CB -0.096 31.568 31.700 -0.061 0.000 0.785 327 R N -0.091 120.300 120.500 -0.182 0.000 2.092 327 R HA -0.035 4.306 4.340 0.000 0.000 0.231 327 R C 2.062 178.242 176.300 -0.200 0.000 1.119 327 R CA 1.036 57.039 56.100 -0.162 0.000 0.970 327 R CB -0.754 29.418 30.300 -0.213 0.000 0.864 327 R HN 0.177 nan 8.270 nan 0.000 0.440 328 L N 0.361 121.314 121.223 -0.451 0.000 2.141 328 L HA -0.121 4.220 4.340 0.000 0.000 0.209 328 L C 2.586 179.375 176.870 -0.134 0.000 1.094 328 L CA 0.803 55.418 54.840 -0.375 0.000 0.763 328 L CB -0.328 41.468 42.059 -0.438 0.000 0.908 328 L HN 0.120 nan 8.230 nan 0.000 0.437 329 R N 0.434 120.866 120.500 -0.113 0.000 2.073 329 R HA -0.088 4.252 4.340 0.000 0.000 0.234 329 R C 2.257 178.539 176.300 -0.030 0.000 1.134 329 R CA 1.211 57.275 56.100 -0.059 0.000 0.952 329 R CB -0.602 29.665 30.300 -0.055 0.000 0.850 329 R HN 0.396 nan 8.270 nan 0.000 0.433 330 R N -0.276 120.214 120.500 -0.017 0.000 2.152 330 R HA -0.107 4.233 4.340 0.000 0.000 0.232 330 R C 1.491 177.746 176.300 -0.074 0.000 1.117 330 R CA 1.158 57.237 56.100 -0.035 0.000 0.981 330 R CB -0.344 29.936 30.300 -0.033 0.000 0.870 330 R HN 0.407 nan 8.270 nan 0.000 0.451 331 H N -1.151 117.861 119.070 -0.097 0.000 2.539 331 H HA 0.145 4.702 4.556 0.000 0.000 0.267 331 H C 1.106 176.393 175.328 -0.068 0.000 0.982 331 H CA 0.811 56.810 56.048 -0.080 0.000 1.146 331 H CB 0.647 30.349 29.762 -0.101 0.000 1.382 331 H HN 0.486 nan 8.280 nan 0.000 0.577 332 G N -0.309 108.501 108.800 0.017 0.000 2.168 332 G HA2 -0.223 3.737 3.960 0.000 0.000 0.197 332 G HA3 -0.223 3.737 3.960 0.000 0.000 0.197 332 G C -0.231 174.662 174.900 -0.013 0.000 0.997 332 G CA -0.346 44.751 45.100 -0.005 0.000 0.658 332 G HN 0.158 nan 8.290 nan 0.000 0.513 333 L N 2.212 123.421 121.223 -0.023 0.000 2.350 333 L HA 0.627 4.967 4.340 0.000 0.000 0.275 333 L C 0.569 177.420 176.870 -0.031 0.000 1.099 333 L CA -0.367 54.451 54.840 -0.037 0.000 0.808 333 L CB 1.138 43.158 42.059 -0.066 0.000 1.149 333 L HN 0.430 nan 8.230 nan 0.000 0.442 334 D N 0.456 120.844 120.400 -0.020 0.000 2.437 334 D HA 0.167 4.808 4.640 0.000 0.000 0.259 334 D C 0.463 176.759 176.300 -0.007 0.000 1.118 334 D CA -0.462 53.532 54.000 -0.011 0.000 1.017 334 D CB 0.536 41.336 40.800 -0.001 0.000 1.120 334 D HN 0.439 nan 8.370 nan 0.000 0.541 335 D N -0.188 120.212 120.400 -0.001 0.000 2.116 335 D HA -0.233 4.407 4.640 0.000 0.000 0.193 335 D C 2.026 178.337 176.300 0.018 0.000 0.998 335 D CA 2.159 56.163 54.000 0.006 0.000 0.836 335 D CB -0.439 40.366 40.800 0.008 0.000 0.951 335 D HN 0.564 nan 8.370 nan 0.000 0.449 336 A N 1.256 124.092 122.820 0.026 0.000 1.917 336 A HA -0.155 4.165 4.320 0.000 0.000 0.219 336 A C 2.361 179.975 177.584 0.050 0.000 1.182 336 A CA 2.535 54.598 52.037 0.044 0.000 0.633 336 A CB -0.682 18.352 19.000 0.056 0.000 0.819 336 A HN 0.277 nan 8.150 nan 0.000 0.448 337 A N -0.335 122.503 122.820 0.030 0.000 1.933 337 A HA -0.012 4.308 4.320 0.000 0.000 0.218 337 A C 2.135 179.718 177.584 -0.001 0.000 1.175 337 A CA 1.436 53.474 52.037 0.002 0.000 0.628 337 A CB -0.560 18.424 19.000 -0.028 0.000 0.814 337 A HN 0.494 nan 8.150 nan 0.000 0.444 338 L N -0.924 120.301 121.223 0.002 0.000 2.093 338 L HA -0.174 4.166 4.340 0.000 0.000 0.208 338 L C 2.609 179.492 176.870 0.022 0.000 1.085 338 L CA 1.681 56.526 54.840 0.008 0.000 0.755 338 L CB -0.502 41.564 42.059 0.012 0.000 0.904 338 L HN 0.461 nan 8.230 nan 0.000 0.435 339 E N 0.316 120.536 120.200 0.034 0.000 2.072 339 E HA -0.160 4.190 4.350 0.000 0.000 0.191 339 E C 2.025 178.647 176.600 0.037 0.000 0.985 339 E CA 1.809 58.234 56.400 0.042 0.000 0.801 339 E CB -0.124 29.606 29.700 0.050 0.000 0.750 339 E HN 0.247 nan 8.360 nan 0.000 0.452 340 T N 1.113 115.696 114.554 0.049 0.000 2.746 340 T HA -0.073 4.277 4.350 0.000 0.000 0.267 340 T C 0.968 175.695 174.700 0.046 0.000 1.039 340 T CA 0.865 63.003 62.100 0.064 0.000 1.142 340 T CB -0.195 68.713 68.868 0.066 0.000 0.866 340 T HN 0.052 nan 8.240 nan 0.000 0.444 344 T N 1.346 115.936 114.554 0.060 0.000 2.708 344 T HA -0.138 4.212 4.350 0.000 0.000 0.266 344 T C 1.581 176.348 174.700 0.111 0.000 1.037 344 T CA 2.136 64.289 62.100 0.088 0.000 1.146 344 T CB -0.303 68.625 68.868 0.101 0.000 0.865 344 T HN 0.396 nan 8.240 nan 0.000 0.435 345 N N 1.536 120.302 118.700 0.110 0.000 2.120 345 N HA -0.026 4.714 4.740 0.000 0.000 0.188 345 N C -0.961 174.570 175.510 0.035 0.000 1.024 345 N CA 1.058 54.196 53.050 0.146 0.000 0.852 345 N CB -1.448 37.137 38.487 0.164 0.000 1.003 345 N HN 0.313 nan 8.380 nan 0.000 0.424 346 P HA -0.115 nan 4.420 nan 0.000 0.215 346 P C 1.447 178.840 177.300 0.154 0.000 1.153 346 P CA 1.232 64.350 63.100 0.031 0.000 0.853 346 P CB 0.076 31.825 31.700 0.081 0.000 0.788 347 R N 0.007 120.598 120.500 0.152 0.000 2.081 347 R HA -0.109 4.231 4.340 0.000 0.000 0.235 347 R C 2.248 178.674 176.300 0.209 0.000 1.131 347 R CA 1.417 57.631 56.100 0.190 0.000 0.960 347 R CB -0.235 30.139 30.300 0.123 0.000 0.856 347 R HN 0.063 nan 8.270 nan 0.000 0.436 348 R N -0.270 120.338 120.500 0.180 0.000 2.127 348 R HA -0.099 4.241 4.340 0.000 0.000 0.238 348 R C 2.235 178.701 176.300 0.276 0.000 1.134 348 R CA 1.462 57.716 56.100 0.257 0.000 0.975 348 R CB -0.274 30.230 30.300 0.340 0.000 0.865 348 R HN 0.114 nan 8.270 nan 0.000 0.447 349 V N 0.264 120.135 119.914 -0.071 0.000 2.332 349 V HA -0.238 3.882 4.120 0.000 0.000 0.248 349 V C 1.651 177.647 176.094 -0.163 0.000 1.055 349 V CA 1.818 63.884 62.300 -0.391 0.000 1.038 349 V CB -0.387 30.859 31.823 -0.963 0.000 0.651 349 V HN 0.204 nan 8.190 nan 0.000 0.450 350 F N -1.276 118.712 119.950 0.065 0.000 2.714 350 F HA 0.257 4.785 4.527 0.000 0.000 0.294 350 F C 0.932 176.736 175.800 0.007 0.000 1.120 350 F CA 0.216 58.228 58.000 0.020 0.000 1.398 350 F CB 0.364 39.353 39.000 -0.019 0.000 1.120 350 F HN 0.075 nan 8.300 nan 0.000 0.589 351 D N 0.191 120.740 120.400 0.247 0.000 2.462 351 D HA 0.385 5.025 4.640 0.000 0.000 0.245 351 D C 0.689 177.124 176.300 0.225 0.000 1.122 351 D CA -0.094 54.005 54.000 0.164 0.000 0.864 351 D CB 1.740 42.622 40.800 0.137 0.000 1.098 351 D HN 0.081 nan 8.370 nan 0.000 0.541 352 A N 2.493 125.423 122.820 0.182 0.000 2.209 352 A HA -0.079 4.241 4.320 0.000 0.000 0.212 352 A C 1.803 179.495 177.584 0.180 0.000 1.158 352 A CA 1.218 53.429 52.037 0.290 0.000 0.742 352 A CB -0.171 18.983 19.000 0.256 0.000 0.790 352 A HN 0.487 nan 8.150 nan 0.000 0.472 353 S N -0.663 115.111 115.700 0.124 0.000 2.558 353 S HA 0.181 4.652 4.470 0.000 0.000 0.217 353 S C 0.536 175.187 174.600 0.086 0.000 0.975 353 S CA -0.273 57.981 58.200 0.090 0.000 0.912 353 S CB -0.276 62.961 63.200 0.063 0.000 0.776 353 S HN 0.223 nan 8.310 nan 0.000 0.526 354 I N 3.445 124.080 120.570 0.108 0.000 2.517 354 I HA 0.312 4.483 4.170 0.000 0.000 0.285 354 I C 0.450 176.619 176.117 0.087 0.000 1.106 354 I CA -0.367 60.991 61.300 0.097 0.000 1.402 354 I CB -0.348 37.724 38.000 0.120 0.000 1.399 354 I HN 0.186 nan 8.210 nan 0.000 0.535 355 E N 3.788 124.026 120.200 0.063 0.000 2.459 355 E HA 0.202 4.553 4.350 0.000 0.000 0.264 355 E C 0.749 177.382 176.600 0.056 0.000 1.055 355 E CA 0.315 56.743 56.400 0.047 0.000 0.957 355 E CB 0.399 30.114 29.700 0.025 0.000 0.952 355 E HN 0.755 nan 8.360 nan 0.000 0.448 356 G N 0.647 109.473 108.800 0.044 0.000 2.563 356 G HA2 0.121 4.081 3.960 0.000 0.000 0.283 356 G HA3 0.121 4.081 3.960 0.000 0.000 0.283 356 G C -0.505 174.438 174.900 0.072 0.000 1.309 356 G CA -0.223 44.913 45.100 0.059 0.000 1.022 356 G HN 0.502 nan 8.290 nan 0.000 0.501 357 H N 0.000 119.072 119.070 0.003 0.000 2.539 357 H HA 0.000 4.556 4.556 0.000 0.000 0.296 357 H CA 0.000 56.047 56.048 -0.003 0.000 1.023 357 H CB 0.000 29.766 29.762 0.006 0.000 1.292 357 H HN 0.000 nan 8.280 nan 0.000 0.496