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 1jkv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKHTRKLQY NAKPDRSDPI MARRLQESLG GQWGETTGMM SYLSQGWAST DATA SEQUENCE GAEKYKDLLL DTGTEEMAHV EMISTMIGYL LEDAPFGPED LKRDPSLATT DATA SEQUENCE MAGMDPEHSL VHGLNASLNN PNGAAWNAGY VTSSGNLVAD MRFNVVRESE DATA SEQUENCE ARLQVSRLYS MTEDEGVRDM LKFLLARETQ HQLQFMKAQE ELEEKYGIIV DATA SEQUENCE PGDMKEIEHS EFSHVLMNFS DGDGSKAFEG QVAKDGEKFT YQENPEAMGG DATA SEQUENCE IPHIKPGDPR LHNHQG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.146 176.300 -0.257 0.000 1.140 1 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 F N 1.665 121.667 119.950 0.087 0.000 2.579 2 F HA 0.737 5.280 4.527 0.026 0.000 0.324 2 F C -0.247 175.601 175.800 0.081 0.000 1.058 2 F CA -0.632 57.423 58.000 0.092 0.000 0.944 2 F CB 1.784 40.847 39.000 0.105 0.000 1.245 2 F HN 0.238 nan 8.300 nan 0.000 0.477 3 K N 0.539 121.107 120.400 0.281 0.000 2.435 3 K HA 0.343 4.678 4.320 0.025 0.000 0.251 3 K C -1.568 175.174 176.600 0.238 0.000 0.954 3 K CA -0.725 55.685 56.287 0.205 0.000 0.820 3 K CB 2.533 35.108 32.500 0.124 0.000 1.292 3 K HN 0.759 nan 8.250 nan 0.000 0.436 4 H N 0.263 119.387 119.070 0.090 0.000 2.637 4 H HA 0.366 4.937 4.556 0.025 0.000 0.363 4 H C -1.348 174.010 175.328 0.051 0.000 1.131 4 H CA -0.161 55.928 56.048 0.068 0.000 1.183 4 H CB 2.279 32.071 29.762 0.048 0.000 1.637 4 H HN 0.550 nan 8.280 nan 0.000 0.531 5 T N 3.183 117.398 114.554 -0.565 0.000 2.885 5 T HA 0.260 4.625 4.350 0.025 0.000 0.285 5 T C 1.054 175.320 174.700 -0.723 0.000 1.019 5 T CA -0.736 61.091 62.100 -0.454 0.000 1.010 5 T CB 1.034 69.787 68.868 -0.192 0.000 1.022 5 T HN 0.652 nan 8.240 nan 0.000 0.466 6 R N 2.088 122.392 120.500 -0.326 0.000 2.235 6 R HA 0.100 4.455 4.340 0.025 0.000 0.213 6 R C 0.393 176.644 176.300 -0.081 0.000 1.059 6 R CA 0.608 56.630 56.100 -0.131 0.000 0.997 6 R CB -0.100 30.196 30.300 -0.006 0.000 0.884 6 R HN 0.569 nan 8.270 nan 0.000 0.462 7 K N 1.423 121.765 120.400 -0.097 0.000 2.368 7 K HA 0.154 4.489 4.320 0.025 0.000 0.282 7 K C 0.158 176.735 176.600 -0.040 0.000 1.035 7 K CA -0.136 56.119 56.287 -0.054 0.000 0.973 7 K CB 0.761 33.230 32.500 -0.051 0.000 0.957 7 K HN -0.062 nan 8.250 nan 0.000 0.474 8 L N 2.574 123.790 121.223 -0.012 0.000 2.464 8 L HA -0.015 4.340 4.340 0.025 0.000 0.264 8 L C 2.048 178.924 176.870 0.010 0.000 1.199 8 L CA 0.059 54.910 54.840 0.019 0.000 0.818 8 L CB 0.401 42.473 42.059 0.023 0.000 1.102 8 L HN 0.760 nan 8.230 nan 0.000 0.473 9 Q N 1.223 121.063 119.800 0.066 0.000 2.096 9 Q HA -0.167 4.188 4.340 0.025 0.000 0.204 9 Q C -0.579 175.395 176.000 -0.044 0.000 0.982 9 Q CA 1.673 57.522 55.803 0.076 0.000 0.850 9 Q CB 0.282 29.156 28.738 0.225 0.000 0.901 9 Q HN 0.577 nan 8.270 nan 0.000 0.422 10 Y N -0.385 119.744 120.300 -0.284 0.000 2.597 10 Y HA 0.278 4.843 4.550 0.025 0.000 0.340 10 Y C -1.060 174.693 175.900 -0.246 0.000 1.097 10 Y CA -1.461 56.353 58.100 -0.477 0.000 1.037 10 Y CB 1.120 38.811 38.460 -1.281 0.000 1.305 10 Y HN -0.008 nan 8.280 nan 0.000 0.463 11 N N 2.179 120.456 118.700 -0.706 0.000 2.293 11 N HA 0.240 4.996 4.740 0.025 0.000 0.253 11 N C -0.568 174.906 175.510 -0.060 0.000 1.248 11 N CA 1.159 53.994 53.050 -0.358 0.000 0.845 11 N CB 0.911 39.124 38.487 -0.457 0.000 1.073 11 N HN 0.681 nan 8.380 nan 0.000 0.464 12 A N 2.058 124.876 122.820 -0.003 0.000 3.045 12 A HA 0.162 4.497 4.320 0.025 0.000 0.244 12 A C 0.084 177.718 177.584 0.084 0.000 0.917 12 A CA -0.493 51.592 52.037 0.081 0.000 1.075 12 A CB 0.186 19.262 19.000 0.126 0.000 1.202 12 A HN 0.562 nan 8.150 nan 0.000 0.486 13 K N 1.849 122.199 120.400 -0.083 0.000 2.426 13 K HA 0.565 4.900 4.320 0.025 0.000 0.254 13 K C -3.061 173.390 176.600 -0.248 0.000 0.936 13 K CA -1.989 54.079 56.287 -0.364 0.000 0.801 13 K CB 2.538 34.703 32.500 -0.558 0.000 1.139 13 K HN 0.239 nan 8.250 nan 0.000 0.424 14 P HA 0.165 nan 4.420 nan 0.000 0.279 14 P C -0.501 176.714 177.300 -0.142 0.000 1.252 14 P CA -0.249 62.779 63.100 -0.119 0.000 0.811 14 P CB 1.012 32.679 31.700 -0.054 0.000 1.035 15 D N 0.497 120.843 120.400 -0.090 0.000 2.178 15 D HA -0.027 4.628 4.640 0.025 0.000 0.202 15 D C 0.695 176.958 176.300 -0.062 0.000 0.974 15 D CA 1.436 55.389 54.000 -0.078 0.000 0.841 15 D CB 0.265 41.033 40.800 -0.054 0.000 0.953 15 D HN 0.390 nan 8.370 nan 0.000 0.478 16 R N -0.723 119.749 120.500 -0.046 0.000 2.774 16 R HA 0.388 4.743 4.340 0.025 0.000 0.272 16 R C -0.453 175.843 176.300 -0.008 0.000 1.000 16 R CA -0.644 55.442 56.100 -0.025 0.000 0.906 16 R CB 2.002 32.291 30.300 -0.017 0.000 1.227 16 R HN -0.061 nan 8.270 nan 0.000 0.468 17 S N 0.172 115.877 115.700 0.009 0.000 2.585 17 S HA 0.271 4.756 4.470 0.025 0.000 0.273 17 S C -0.264 174.349 174.600 0.021 0.000 1.339 17 S CA -0.262 57.954 58.200 0.026 0.000 1.028 17 S CB 1.038 64.260 63.200 0.037 0.000 0.906 17 S HN 0.634 nan 8.310 nan 0.000 0.528 18 D N 1.094 121.510 120.400 0.027 0.000 2.266 18 D HA 0.248 4.903 4.640 0.025 0.000 0.218 18 D C -2.471 173.850 176.300 0.035 0.000 1.311 18 D CA -1.287 52.729 54.000 0.027 0.000 0.918 18 D CB 1.492 42.303 40.800 0.019 0.000 1.530 18 D HN 0.289 nan 8.370 nan 0.000 0.514 19 P HA 0.015 nan 4.420 nan 0.000 0.236 19 P C 1.577 178.928 177.300 0.085 0.000 1.177 19 P CA 0.028 63.162 63.100 0.057 0.000 0.773 19 P CB 0.706 32.452 31.700 0.076 0.000 0.878 20 I N -0.704 119.908 120.570 0.069 0.000 2.333 20 I HA -0.094 4.091 4.170 0.025 0.000 0.246 20 I C 2.409 178.567 176.117 0.068 0.000 1.106 20 I CA 1.195 62.537 61.300 0.070 0.000 1.411 20 I CB -1.406 36.624 38.000 0.050 0.000 1.082 20 I HN -0.011 nan 8.210 nan 0.000 0.420 21 M N 1.402 121.033 119.600 0.052 0.000 2.159 21 M HA -0.076 4.419 4.480 0.025 0.000 0.263 21 M C 2.290 178.628 176.300 0.063 0.000 1.063 21 M CA 1.854 57.182 55.300 0.048 0.000 1.110 21 M CB -0.559 32.059 32.600 0.031 0.000 1.374 21 M HN 0.188 nan 8.290 nan 0.000 0.411 22 A N 0.039 122.896 122.820 0.062 0.000 1.892 22 A HA -0.256 4.079 4.320 0.025 0.000 0.218 22 A C 2.337 180.013 177.584 0.155 0.000 1.188 22 A CA 2.222 54.295 52.037 0.060 0.000 0.631 22 A CB -0.874 18.109 19.000 -0.030 0.000 0.822 22 A HN 0.618 nan 8.150 nan 0.000 0.447 23 R N -0.505 120.118 120.500 0.205 0.000 2.081 23 R HA -0.124 4.231 4.340 0.025 0.000 0.235 23 R C 2.400 178.775 176.300 0.125 0.000 1.131 23 R CA 1.490 57.718 56.100 0.214 0.000 0.960 23 R CB -0.261 30.133 30.300 0.156 0.000 0.856 23 R HN 0.548 nan 8.270 nan 0.000 0.436 24 R N 0.248 120.805 120.500 0.095 0.000 2.091 24 R HA -0.118 4.237 4.340 0.025 0.000 0.238 24 R C 2.346 178.695 176.300 0.080 0.000 1.136 24 R CA 1.488 57.633 56.100 0.076 0.000 0.959 24 R CB -0.445 29.892 30.300 0.062 0.000 0.856 24 R HN 0.273 nan 8.270 nan 0.000 0.437 25 L N 1.136 122.410 121.223 0.085 0.000 2.456 25 L HA -0.152 4.203 4.340 0.025 0.000 0.224 25 L C 2.350 179.274 176.870 0.090 0.000 1.148 25 L CA 0.678 55.567 54.840 0.083 0.000 0.825 25 L CB -0.260 41.844 42.059 0.075 0.000 0.937 25 L HN 0.187 nan 8.230 nan 0.000 0.450 26 Q N -0.228 119.636 119.800 0.106 0.000 2.291 26 Q HA -0.252 4.103 4.340 0.025 0.000 0.206 26 Q C 1.939 177.996 176.000 0.095 0.000 0.976 26 Q CA 1.185 57.051 55.803 0.104 0.000 0.875 26 Q CB -0.001 28.802 28.738 0.108 0.000 0.927 26 Q HN 0.468 nan 8.270 nan 0.000 0.450 27 E N 0.437 120.689 120.200 0.088 0.000 2.077 27 E HA -0.100 4.265 4.350 0.025 0.000 0.193 27 E C 1.741 178.399 176.600 0.097 0.000 0.989 27 E CA 1.478 57.929 56.400 0.086 0.000 0.800 27 E CB -0.020 29.727 29.700 0.077 0.000 0.746 27 E HN 0.140 nan 8.360 nan 0.000 0.452 28 S N -0.352 115.405 115.700 0.094 0.000 2.481 28 S HA -0.023 4.462 4.470 0.025 0.000 0.231 28 S C 1.453 176.109 174.600 0.094 0.000 0.996 28 S CA 0.599 58.858 58.200 0.099 0.000 0.942 28 S CB -0.062 63.193 63.200 0.091 0.000 0.768 28 S HN 0.227 nan 8.310 nan 0.000 0.520 29 L N 1.303 122.576 121.223 0.083 0.000 2.187 29 L HA 0.415 4.770 4.340 0.025 0.000 0.197 29 L C 1.916 178.821 176.870 0.058 0.000 1.090 29 L CA 1.766 56.637 54.840 0.051 0.000 0.781 29 L CB -1.098 40.984 42.059 0.038 0.000 0.956 29 L HN 0.244 nan 8.230 nan 0.000 0.463 30 G N -0.780 108.096 108.800 0.127 0.000 3.233 30 G HA2 0.335 4.310 3.960 0.025 0.000 0.234 30 G HA3 0.335 4.310 3.960 0.025 0.000 0.234 30 G C 0.589 175.731 174.900 0.404 0.000 1.137 30 G CA 0.287 45.545 45.100 0.263 0.000 0.763 30 G HN 0.584 nan 8.290 nan 0.000 0.549 31 G N -0.845 108.097 108.800 0.236 0.000 2.562 31 G HA2 0.310 4.285 3.960 0.025 0.000 0.275 31 G HA3 0.310 4.285 3.960 0.025 0.000 0.275 31 G C 0.787 175.566 174.900 -0.201 0.000 1.196 31 G CA -0.033 45.110 45.100 0.072 0.000 0.908 31 G HN 0.210 nan 8.290 nan 0.000 0.524 32 Q N -0.551 118.802 119.800 -0.744 0.000 2.082 32 Q HA -0.185 4.170 4.340 0.025 0.000 0.211 32 Q C 1.208 176.640 176.000 -0.946 0.000 1.002 32 Q CA 2.098 56.952 55.803 -1.582 0.000 0.868 32 Q CB -0.128 27.938 28.738 -1.120 0.000 0.931 32 Q HN 0.717 nan 8.270 nan 0.000 0.414 33 W N -0.008 121.154 121.300 -0.229 0.000 3.102 33 W HA 0.393 5.068 4.660 0.025 0.000 0.401 33 W C 0.733 177.245 176.519 -0.011 0.000 1.070 33 W CA -0.516 56.771 57.345 -0.096 0.000 1.921 33 W CB 0.383 29.788 29.460 -0.092 0.000 1.118 33 W HN 0.180 nan 8.180 nan 0.000 0.647 34 G N 0.379 109.290 108.800 0.185 0.000 2.535 34 G HA2 0.030 4.005 3.960 0.025 0.000 0.282 34 G HA3 0.030 4.005 3.960 0.025 0.000 0.282 34 G C 0.845 175.837 174.900 0.152 0.000 1.350 34 G CA -0.226 44.976 45.100 0.170 0.000 1.039 34 G HN -0.020 nan 8.290 nan 0.000 0.509 35 E N -0.542 119.725 120.200 0.111 0.000 2.150 35 E HA -0.080 4.285 4.350 0.025 0.000 0.193 35 E C 2.682 179.268 176.600 -0.023 0.000 0.985 35 E CA 1.272 57.722 56.400 0.084 0.000 0.814 35 E CB -0.597 29.178 29.700 0.125 0.000 0.752 35 E HN 0.413 nan 8.360 nan 0.000 0.466 36 T N 0.868 115.359 114.554 -0.104 0.000 2.821 36 T HA -0.090 4.275 4.350 0.025 0.000 0.267 36 T C 1.944 176.549 174.700 -0.157 0.000 1.046 36 T CA 1.654 63.544 62.100 -0.350 0.000 1.139 36 T CB -0.342 68.013 68.868 -0.854 0.000 0.871 36 T HN 0.170 nan 8.240 nan 0.000 0.454 37 T N 1.272 115.975 114.554 0.248 0.000 2.684 37 T HA -0.071 4.294 4.350 0.025 0.000 0.267 37 T C 2.265 177.010 174.700 0.074 0.000 1.036 37 T CA 1.412 63.752 62.100 0.401 0.000 1.148 37 T CB -0.858 68.233 68.868 0.372 0.000 0.863 37 T HN 0.527 nan 8.240 nan 0.000 0.436 38 G N 1.192 109.939 108.800 -0.088 0.000 2.421 38 G HA2 -0.220 3.755 3.960 0.025 0.000 0.216 38 G HA3 -0.220 3.755 3.960 0.025 0.000 0.216 38 G C 1.565 176.053 174.900 -0.686 0.000 1.171 38 G CA 0.987 45.759 45.100 -0.546 0.000 0.775 38 G HN 0.469 nan 8.290 nan 0.000 0.543 39 M N -0.204 119.212 119.600 -0.306 0.000 2.073 39 M HA -0.108 4.387 4.480 0.025 0.000 0.258 39 M C 2.448 178.625 176.300 -0.204 0.000 1.070 39 M CA 1.820 56.988 55.300 -0.220 0.000 1.103 39 M CB -0.161 32.333 32.600 -0.177 0.000 1.321 39 M HN 0.142 nan 8.290 nan 0.000 0.405 40 M N -0.285 119.228 119.600 -0.145 0.000 2.200 40 M HA -0.072 4.423 4.480 0.025 0.000 0.265 40 M C 2.260 178.548 176.300 -0.020 0.000 1.066 40 M CA 1.331 56.606 55.300 -0.043 0.000 1.127 40 M CB -1.379 31.276 32.600 0.091 0.000 1.379 40 M HN 0.316 nan 8.290 nan 0.000 0.420 41 S N 0.069 115.744 115.700 -0.040 0.000 2.355 41 S HA -0.118 4.367 4.470 0.025 0.000 0.222 41 S C 1.849 176.489 174.600 0.066 0.000 1.031 41 S CA 1.130 59.340 58.200 0.016 0.000 0.993 41 S CB -0.352 62.932 63.200 0.140 0.000 0.859 41 S HN 0.364 nan 8.310 nan 0.000 0.453 42 Y N 1.682 121.981 120.300 -0.003 0.000 2.220 42 Y HA 0.130 4.695 4.550 0.026 0.000 0.291 42 Y C 2.131 177.926 175.900 -0.174 0.000 1.129 42 Y CA -0.282 57.786 58.100 -0.055 0.000 1.161 42 Y CB -1.228 37.231 38.460 -0.002 0.000 0.997 42 Y HN 0.158 nan 8.280 nan 0.000 0.522 43 L N -0.937 120.180 121.223 -0.177 0.000 2.046 43 L HA -0.219 4.136 4.340 0.025 0.000 0.208 43 L C 2.433 178.907 176.870 -0.661 0.000 1.077 43 L CA 1.519 55.970 54.840 -0.649 0.000 0.747 43 L CB -0.732 40.810 42.059 -0.861 0.000 0.896 43 L HN 0.112 nan 8.230 nan 0.000 0.432 44 S N -0.506 115.061 115.700 -0.222 0.000 2.359 44 S HA -0.253 4.232 4.470 0.025 0.000 0.224 44 S C 1.939 176.579 174.600 0.067 0.000 1.035 44 S CA 1.391 59.623 58.200 0.053 0.000 1.018 44 S CB -0.261 62.993 63.200 0.090 0.000 0.876 44 S HN 0.449 nan 8.310 nan 0.000 0.448 45 Q N 0.250 120.064 119.800 0.024 0.000 2.124 45 Q HA -0.045 4.310 4.340 0.025 0.000 0.202 45 Q C 2.488 178.516 176.000 0.047 0.000 0.977 45 Q CA 1.263 57.090 55.803 0.040 0.000 0.850 45 Q CB -0.471 28.292 28.738 0.042 0.000 0.901 45 Q HN 0.629 nan 8.270 nan 0.000 0.429 46 G N 0.059 108.851 108.800 -0.012 0.000 2.404 46 G HA2 -0.208 3.767 3.960 0.025 0.000 0.215 46 G HA3 -0.208 3.767 3.960 0.025 0.000 0.215 46 G C 0.758 175.714 174.900 0.093 0.000 1.174 46 G CA 0.358 45.455 45.100 -0.005 0.000 0.780 46 G HN 0.289 nan 8.290 nan 0.000 0.537 47 W N 1.110 122.459 121.300 0.082 0.000 2.363 47 W HA 0.120 4.795 4.660 0.025 0.000 0.296 47 W C 2.803 179.351 176.519 0.048 0.000 1.212 47 W CA 0.836 58.219 57.345 0.063 0.000 1.260 47 W CB -0.910 28.592 29.460 0.070 0.000 1.131 47 W HN 0.313 nan 8.180 nan 0.000 0.530 48 A N -0.412 122.562 122.820 0.257 0.000 2.206 48 A HA 0.014 4.350 4.320 0.025 0.000 0.211 48 A C 1.331 178.981 177.584 0.110 0.000 1.158 48 A CA 0.612 52.741 52.037 0.154 0.000 0.761 48 A CB -0.522 18.547 19.000 0.115 0.000 0.801 48 A HN -0.008 nan 8.150 nan 0.000 0.473 49 S N 0.183 115.952 115.700 0.115 0.000 2.523 49 S HA 0.308 4.793 4.470 0.025 0.000 0.275 49 S C 1.210 175.865 174.600 0.091 0.000 1.281 49 S CA 0.284 58.540 58.200 0.095 0.000 1.050 49 S CB 0.602 63.863 63.200 0.103 0.000 0.937 49 S HN 0.571 nan 8.310 nan 0.000 0.492 50 T N 1.895 116.494 114.554 0.076 0.000 3.092 50 T HA 0.381 4.747 4.350 0.025 0.000 0.258 50 T C 0.935 175.678 174.700 0.071 0.000 1.031 50 T CA 0.055 62.195 62.100 0.067 0.000 0.925 50 T CB 0.137 69.037 68.868 0.053 0.000 1.036 50 T HN 0.568 nan 8.240 nan 0.000 0.544 51 G N 1.417 110.271 108.800 0.089 0.000 2.714 51 G HA2 0.609 4.584 3.960 0.025 0.000 0.197 51 G HA3 0.609 4.584 3.960 0.025 0.000 0.197 51 G C 0.137 175.092 174.900 0.093 0.000 1.449 51 G CA -0.553 44.612 45.100 0.109 0.000 1.065 51 G HN 0.621 nan 8.290 nan 0.000 0.575 52 A N -0.483 122.404 122.820 0.111 0.000 2.546 52 A HA 0.292 4.627 4.320 0.025 0.000 0.243 52 A C 1.403 178.960 177.584 -0.045 0.000 1.063 52 A CA 0.118 52.156 52.037 0.002 0.000 0.757 52 A CB 0.179 19.127 19.000 -0.086 0.000 0.991 52 A HN 0.552 nan 8.150 nan 0.000 0.503 53 E N 1.958 122.121 120.200 -0.062 0.000 2.153 53 E HA -0.194 4.172 4.350 0.025 0.000 0.194 53 E C 1.768 178.303 176.600 -0.108 0.000 0.988 53 E CA 1.348 57.716 56.400 -0.052 0.000 0.811 53 E CB -0.114 29.563 29.700 -0.037 0.000 0.746 53 E HN 0.845 nan 8.360 nan 0.000 0.466 54 K N 0.026 120.278 120.400 -0.248 0.000 2.059 54 K HA -0.211 4.124 4.320 0.025 0.000 0.212 54 K C 1.831 178.296 176.600 -0.224 0.000 1.050 54 K CA 1.632 57.722 56.287 -0.329 0.000 0.927 54 K CB -0.087 32.061 32.500 -0.587 0.000 0.714 54 K HN 0.100 nan 8.250 nan 0.000 0.447 55 Y N 0.234 120.561 120.300 0.045 0.000 2.347 55 Y HA 0.074 4.639 4.550 0.025 0.000 0.294 55 Y C 2.224 178.153 175.900 0.049 0.000 1.117 55 Y CA 0.608 58.740 58.100 0.054 0.000 1.184 55 Y CB -0.471 38.029 38.460 0.066 0.000 1.047 55 Y HN 0.025 nan 8.280 nan 0.000 0.546 56 K N 0.702 121.191 120.400 0.148 0.000 2.026 56 K HA -0.238 4.097 4.320 0.025 0.000 0.208 56 K C 1.702 178.345 176.600 0.072 0.000 1.048 56 K CA 2.111 58.461 56.287 0.105 0.000 0.929 56 K CB -0.279 32.273 32.500 0.086 0.000 0.713 56 K HN 0.238 nan 8.250 nan 0.000 0.439 57 D N 0.207 120.634 120.400 0.046 0.000 2.144 57 D HA -0.170 4.485 4.640 0.025 0.000 0.200 57 D C 1.963 178.283 176.300 0.034 0.000 0.978 57 D CA 0.697 54.714 54.000 0.029 0.000 0.833 57 D CB -0.007 40.798 40.800 0.007 0.000 0.961 57 D HN 0.194 nan 8.370 nan 0.000 0.470 58 L N 0.149 121.404 121.223 0.053 0.000 2.042 58 L HA -0.116 4.239 4.340 0.025 0.000 0.210 58 L C 2.147 179.052 176.870 0.059 0.000 1.076 58 L CA 1.543 56.414 54.840 0.051 0.000 0.749 58 L CB -0.474 41.648 42.059 0.104 0.000 0.893 58 L HN 0.182 nan 8.230 nan 0.000 0.432 59 L N -1.438 119.843 121.223 0.096 0.000 2.046 59 L HA -0.233 4.122 4.340 0.025 0.000 0.208 59 L C 2.449 179.348 176.870 0.049 0.000 1.077 59 L CA 1.300 56.191 54.840 0.085 0.000 0.747 59 L CB -0.529 41.573 42.059 0.072 0.000 0.896 59 L HN 0.296 nan 8.230 nan 0.000 0.432 60 L N -0.844 120.387 121.223 0.012 0.000 2.093 60 L HA -0.180 4.175 4.340 0.025 0.000 0.208 60 L C 2.238 179.123 176.870 0.025 0.000 1.085 60 L CA 0.808 55.639 54.840 -0.015 0.000 0.755 60 L CB -0.646 41.402 42.059 -0.019 0.000 0.904 60 L HN 0.246 nan 8.230 nan 0.000 0.435 61 D N -0.171 120.243 120.400 0.023 0.000 2.104 61 D HA -0.163 4.492 4.640 0.025 0.000 0.194 61 D C 2.173 178.486 176.300 0.021 0.000 0.994 61 D CA 1.962 55.976 54.000 0.023 0.000 0.830 61 D CB -0.220 40.583 40.800 0.005 0.000 0.959 61 D HN 0.266 nan 8.370 nan 0.000 0.452 62 T N -0.318 114.231 114.554 -0.008 0.000 2.857 62 T HA -0.009 4.356 4.350 0.025 0.000 0.266 62 T C 2.002 176.772 174.700 0.116 0.000 1.048 62 T CA 1.218 63.285 62.100 -0.055 0.000 1.139 62 T CB -0.557 68.171 68.868 -0.234 0.000 0.874 62 T HN 0.229 nan 8.240 nan 0.000 0.455 63 G N 1.423 110.338 108.800 0.192 0.000 2.442 63 G HA2 -0.224 3.751 3.960 0.025 0.000 0.219 63 G HA3 -0.224 3.751 3.960 0.025 0.000 0.219 63 G C 1.690 176.626 174.900 0.060 0.000 1.141 63 G CA 1.440 46.626 45.100 0.143 0.000 0.763 63 G HN 0.448 nan 8.290 nan 0.000 0.554 64 T N 0.227 114.842 114.554 0.101 0.000 2.777 64 T HA -0.068 4.297 4.350 0.025 0.000 0.266 64 T C 2.092 176.833 174.700 0.069 0.000 1.040 64 T CA 1.422 63.613 62.100 0.152 0.000 1.141 64 T CB -0.146 68.856 68.868 0.224 0.000 0.868 64 T HN 0.538 nan 8.240 nan 0.000 0.444 65 E N 0.771 120.988 120.200 0.028 0.000 2.085 65 E HA -0.208 4.157 4.350 0.025 0.000 0.194 65 E C 2.087 178.536 176.600 -0.251 0.000 0.994 65 E CA 1.071 57.439 56.400 -0.054 0.000 0.801 65 E CB 0.058 29.752 29.700 -0.011 0.000 0.743 65 E HN 0.350 nan 8.360 nan 0.000 0.453 66 E N 0.147 120.241 120.200 -0.177 0.000 2.153 66 E HA -0.196 4.169 4.350 0.025 0.000 0.194 66 E C 2.083 178.631 176.600 -0.086 0.000 0.988 66 E CA 1.045 57.339 56.400 -0.177 0.000 0.811 66 E CB -0.262 29.411 29.700 -0.045 0.000 0.746 66 E HN 0.500 nan 8.360 nan 0.000 0.466 67 M N 0.395 119.959 119.600 -0.060 0.000 2.149 67 M HA -0.149 4.346 4.480 0.025 0.000 0.261 67 M C 2.412 178.731 176.300 0.031 0.000 1.064 67 M CA 1.692 56.970 55.300 -0.038 0.000 1.102 67 M CB -0.399 32.170 32.600 -0.051 0.000 1.369 67 M HN 0.060 nan 8.290 nan 0.000 0.408 68 A N -0.309 122.545 122.820 0.056 0.000 1.933 68 A HA -0.183 4.152 4.320 0.025 0.000 0.218 68 A C 1.714 179.465 177.584 0.278 0.000 1.175 68 A CA 1.573 53.705 52.037 0.159 0.000 0.628 68 A CB -1.211 17.901 19.000 0.188 0.000 0.814 68 A HN 0.610 nan 8.150 nan 0.000 0.444 69 H N -1.377 117.777 119.070 0.139 0.000 2.363 69 H HA -0.048 4.523 4.556 0.025 0.000 0.301 69 H C 2.137 177.518 175.328 0.088 0.000 1.074 69 H CA 0.780 56.913 56.048 0.141 0.000 1.354 69 H CB 0.017 29.874 29.762 0.159 0.000 1.397 69 H HN 0.295 nan 8.280 nan 0.000 0.516 70 V N 1.298 121.309 119.914 0.163 0.000 2.282 70 V HA -0.305 3.830 4.120 0.025 0.000 0.249 70 V C 2.391 178.519 176.094 0.057 0.000 1.057 70 V CA 2.241 64.576 62.300 0.059 0.000 1.032 70 V CB -0.474 31.332 31.823 -0.028 0.000 0.645 70 V HN 0.498 nan 8.190 nan 0.000 0.447 71 E N -0.507 119.738 120.200 0.075 0.000 2.085 71 E HA -0.263 4.102 4.350 0.025 0.000 0.194 71 E C 2.248 178.900 176.600 0.087 0.000 0.994 71 E CA 1.746 58.190 56.400 0.072 0.000 0.801 71 E CB -0.162 29.602 29.700 0.108 0.000 0.743 71 E HN 0.569 nan 8.360 nan 0.000 0.453 72 M N 0.266 119.944 119.600 0.129 0.000 2.086 72 M HA -0.180 4.315 4.480 0.025 0.000 0.261 72 M C 2.181 178.544 176.300 0.105 0.000 1.067 72 M CA 1.125 56.502 55.300 0.127 0.000 1.116 72 M CB -0.152 32.543 32.600 0.159 0.000 1.348 72 M HN 0.220 nan 8.290 nan 0.000 0.407 73 I N -0.606 120.024 120.570 0.100 0.000 2.252 73 I HA -0.231 3.954 4.170 0.025 0.000 0.245 73 I C 2.657 178.805 176.117 0.052 0.000 1.102 73 I CA 1.375 62.723 61.300 0.080 0.000 1.385 73 I CB -1.646 36.402 38.000 0.079 0.000 1.064 73 I HN 0.327 nan 8.210 nan 0.000 0.414 74 S N 0.588 116.306 115.700 0.030 0.000 2.359 74 S HA -0.222 4.263 4.470 0.025 0.000 0.223 74 S C 2.144 176.733 174.600 -0.018 0.000 1.039 74 S CA 2.534 60.731 58.200 -0.006 0.000 1.042 74 S CB -0.323 62.863 63.200 -0.023 0.000 0.915 74 S HN 0.485 nan 8.310 nan 0.000 0.439 75 T N 2.045 116.599 114.554 0.000 0.000 2.684 75 T HA -0.145 4.220 4.350 0.025 0.000 0.267 75 T C 1.794 176.523 174.700 0.047 0.000 1.036 75 T CA 1.868 63.951 62.100 -0.028 0.000 1.148 75 T CB -0.451 68.437 68.868 0.033 0.000 0.863 75 T HN 0.471 nan 8.240 nan 0.000 0.436 76 M N 1.003 120.681 119.600 0.130 0.000 2.080 76 M HA -0.010 4.485 4.480 0.025 0.000 0.260 76 M C 1.922 178.291 176.300 0.114 0.000 1.068 76 M CA 1.511 56.916 55.300 0.176 0.000 1.109 76 M CB -0.726 31.948 32.600 0.123 0.000 1.342 76 M HN 0.245 nan 8.290 nan 0.000 0.405 77 I N -0.429 120.167 120.570 0.043 0.000 2.163 77 I HA -0.234 3.951 4.170 0.025 0.000 0.243 77 I C 2.408 178.491 176.117 -0.057 0.000 1.085 77 I CA 1.468 62.760 61.300 -0.014 0.000 1.347 77 I CB -1.237 36.745 38.000 -0.030 0.000 1.044 77 I HN 0.525 nan 8.210 nan 0.000 0.408 78 G N -0.152 108.601 108.800 -0.078 0.000 2.440 78 G HA2 -0.273 3.702 3.960 0.025 0.000 0.218 78 G HA3 -0.273 3.702 3.960 0.025 0.000 0.218 78 G C 1.471 176.328 174.900 -0.072 0.000 1.154 78 G CA 0.685 45.711 45.100 -0.123 0.000 0.767 78 G HN 0.260 nan 8.290 nan 0.000 0.552 79 Y N 0.529 120.810 120.300 -0.032 0.000 2.181 79 Y HA 0.040 4.605 4.550 0.025 0.000 0.288 79 Y C 2.779 178.664 175.900 -0.025 0.000 1.146 79 Y CA 0.770 58.856 58.100 -0.023 0.000 1.164 79 Y CB -0.412 38.039 38.460 -0.015 0.000 0.982 79 Y HN 0.069 nan 8.280 nan 0.000 0.515 80 L N -0.751 120.553 121.223 0.135 0.000 2.275 80 L HA -0.194 4.161 4.340 0.025 0.000 0.215 80 L C 1.744 178.628 176.870 0.023 0.000 1.119 80 L CA 0.890 55.767 54.840 0.062 0.000 0.790 80 L CB -0.409 41.673 42.059 0.039 0.000 0.919 80 L HN 0.262 nan 8.230 nan 0.000 0.443 81 L N -0.830 120.385 121.223 -0.014 0.000 2.591 81 L HA 0.032 4.387 4.340 0.025 0.000 0.228 81 L C 0.717 177.596 176.870 0.014 0.000 1.133 81 L CA -0.120 54.697 54.840 -0.038 0.000 0.880 81 L CB -0.176 41.799 42.059 -0.139 0.000 1.033 81 L HN 0.188 nan 8.230 nan 0.000 0.450 82 E N 1.196 121.420 120.200 0.040 0.000 2.465 82 E HA -0.107 4.258 4.350 0.025 0.000 0.260 82 E C -0.088 176.552 176.600 0.066 0.000 0.980 82 E CA 0.145 56.579 56.400 0.057 0.000 0.927 82 E CB 0.261 30.009 29.700 0.081 0.000 0.934 82 E HN 0.165 nan 8.360 nan 0.000 0.459 83 D N -0.293 120.156 120.400 0.082 0.000 3.059 83 D HA -0.213 4.442 4.640 0.025 0.000 0.220 83 D C -0.183 176.177 176.300 0.100 0.000 1.169 83 D CA 1.118 55.171 54.000 0.088 0.000 0.902 83 D CB -1.426 39.408 40.800 0.057 0.000 1.116 83 D HN 0.525 nan 8.370 nan 0.000 0.417 84 A N 0.900 123.796 122.820 0.128 0.000 2.462 84 A HA 0.440 4.775 4.320 0.025 0.000 0.243 84 A C -1.697 176.001 177.584 0.191 0.000 1.076 84 A CA -0.649 51.470 52.037 0.136 0.000 0.773 84 A CB 0.291 19.371 19.000 0.132 0.000 1.010 84 A HN -0.015 nan 8.150 nan 0.000 0.493 85 P HA 0.303 nan 4.420 nan 0.000 0.275 85 P C -0.468 176.917 177.300 0.141 0.000 1.227 85 P CA 0.170 63.290 63.100 0.033 0.000 0.781 85 P CB 0.471 32.172 31.700 0.002 0.000 0.906 86 F N -0.177 119.788 119.950 0.025 0.000 3.031 86 F HA 0.596 5.125 4.527 0.004 0.000 0.365 86 F C 0.113 175.926 175.800 0.020 0.000 1.128 86 F CA -0.314 57.703 58.000 0.027 0.000 1.068 86 F CB 0.163 39.182 39.000 0.032 0.000 1.280 86 F HN 0.452 nan 8.300 nan 0.000 0.529 87 G N 0.186 108.822 108.800 -0.273 0.000 2.687 87 G HA2 0.482 4.457 3.960 0.025 0.000 0.291 87 G HA3 0.482 4.457 3.960 0.025 0.000 0.291 87 G C -2.565 172.254 174.900 -0.135 0.000 1.420 87 G CA -1.301 43.719 45.100 -0.133 0.000 0.796 87 G HN -0.312 nan 8.290 nan 0.000 0.485 88 P HA -0.044 nan 4.420 nan 0.000 0.217 88 P C 1.309 178.563 177.300 -0.077 0.000 1.148 88 P CA 1.262 64.327 63.100 -0.058 0.000 0.828 88 P CB 0.300 31.982 31.700 -0.032 0.000 0.783 89 E N -0.643 119.493 120.200 -0.106 0.000 2.150 89 E HA -0.156 4.209 4.350 0.025 0.000 0.193 89 E C 1.527 178.059 176.600 -0.113 0.000 0.985 89 E CA 0.928 57.268 56.400 -0.100 0.000 0.814 89 E CB -0.399 29.238 29.700 -0.105 0.000 0.752 89 E HN 0.358 nan 8.360 nan 0.000 0.466 90 D N 0.564 120.868 120.400 -0.159 0.000 2.149 90 D HA -0.098 4.558 4.640 0.025 0.000 0.201 90 D C 2.012 178.265 176.300 -0.080 0.000 0.972 90 D CA 0.773 54.692 54.000 -0.135 0.000 0.835 90 D CB -0.012 40.675 40.800 -0.188 0.000 0.966 90 D HN 0.213 nan 8.370 nan 0.000 0.476 91 L N 0.676 121.857 121.223 -0.069 0.000 2.217 91 L HA -0.090 4.265 4.340 0.025 0.000 0.211 91 L C 2.356 179.206 176.870 -0.034 0.000 1.107 91 L CA 0.855 55.670 54.840 -0.041 0.000 0.783 91 L CB -0.198 41.842 42.059 -0.031 0.000 0.919 91 L HN -0.077 nan 8.230 nan 0.000 0.442 92 K N -0.019 120.357 120.400 -0.039 0.000 2.097 92 K HA -0.182 4.153 4.320 0.025 0.000 0.205 92 K C 2.253 178.836 176.600 -0.028 0.000 1.050 92 K CA 1.048 57.317 56.287 -0.030 0.000 0.938 92 K CB -0.113 32.368 32.500 -0.032 0.000 0.718 92 K HN 0.190 nan 8.250 nan 0.000 0.442 93 R N 0.766 121.245 120.500 -0.035 0.000 2.075 93 R HA -0.112 4.243 4.340 0.025 0.000 0.232 93 R C -0.139 176.147 176.300 -0.023 0.000 1.126 93 R CA 1.570 57.653 56.100 -0.030 0.000 0.963 93 R CB 0.267 30.545 30.300 -0.037 0.000 0.858 93 R HN -0.002 nan 8.270 nan 0.000 0.435 94 D N -1.474 118.911 120.400 -0.024 0.000 2.319 94 D HA 0.184 4.839 4.640 0.025 0.000 0.237 94 D C -2.263 174.028 176.300 -0.016 0.000 1.353 94 D CA -1.996 51.994 54.000 -0.017 0.000 0.992 94 D CB 1.879 42.670 40.800 -0.014 0.000 1.368 94 D HN -0.126 nan 8.370 nan 0.000 0.564 95 P HA -0.130 nan 4.420 nan 0.000 0.221 95 P C 1.388 178.685 177.300 -0.006 0.000 1.145 95 P CA 0.945 64.039 63.100 -0.010 0.000 0.795 95 P CB 0.189 31.884 31.700 -0.008 0.000 0.775 96 S N -0.673 115.025 115.700 -0.004 0.000 2.442 96 S HA -0.111 4.374 4.470 0.025 0.000 0.236 96 S C 1.783 176.384 174.600 0.002 0.000 1.007 96 S CA 0.835 59.035 58.200 -0.001 0.000 0.965 96 S CB -1.609 61.591 63.200 -0.000 0.000 0.773 96 S HN 0.122 nan 8.310 nan 0.000 0.504 97 L N 1.073 122.295 121.223 -0.001 0.000 2.450 97 L HA 0.027 4.382 4.340 0.025 0.000 0.224 97 L C 2.957 179.832 176.870 0.007 0.000 1.149 97 L CA 0.607 55.449 54.840 0.003 0.000 0.816 97 L CB -0.793 41.263 42.059 -0.005 0.000 0.932 97 L HN 0.474 nan 8.230 nan 0.000 0.449 98 A N -0.040 122.783 122.820 0.005 0.000 1.940 98 A HA -0.226 4.109 4.320 0.025 0.000 0.219 98 A C 2.391 179.984 177.584 0.016 0.000 1.176 98 A CA 2.444 54.486 52.037 0.009 0.000 0.631 98 A CB -0.754 18.250 19.000 0.006 0.000 0.814 98 A HN 0.377 nan 8.150 nan 0.000 0.446 99 T N -0.434 114.128 114.554 0.015 0.000 2.777 99 T HA -0.106 4.259 4.350 0.025 0.000 0.266 99 T C 2.035 176.750 174.700 0.025 0.000 1.040 99 T CA 1.855 63.966 62.100 0.018 0.000 1.141 99 T CB -0.535 68.341 68.868 0.015 0.000 0.868 99 T HN 0.566 nan 8.240 nan 0.000 0.444 100 T N 2.439 117.009 114.554 0.026 0.000 2.652 100 T HA -0.057 4.308 4.350 0.025 0.000 0.267 100 T C 2.076 176.804 174.700 0.047 0.000 1.039 100 T CA 1.272 63.394 62.100 0.036 0.000 1.153 100 T CB -0.402 68.486 68.868 0.034 0.000 0.863 100 T HN 0.313 nan 8.240 nan 0.000 0.428 101 M N 0.880 120.506 119.600 0.045 0.000 2.149 101 M HA -0.084 4.411 4.480 0.025 0.000 0.261 101 M C 2.789 179.121 176.300 0.052 0.000 1.064 101 M CA 1.554 56.888 55.300 0.057 0.000 1.102 101 M CB -0.500 32.129 32.600 0.048 0.000 1.369 101 M HN 0.312 nan 8.290 nan 0.000 0.408 102 A N 0.281 123.124 122.820 0.039 0.000 1.972 102 A HA -0.064 4.271 4.320 0.025 0.000 0.219 102 A C 2.265 179.871 177.584 0.037 0.000 1.169 102 A CA 1.890 53.948 52.037 0.034 0.000 0.635 102 A CB -1.251 17.764 19.000 0.026 0.000 0.810 102 A HN 0.578 nan 8.150 nan 0.000 0.446 103 G N -1.582 107.243 108.800 0.041 0.000 2.880 103 G HA2 0.289 4.264 3.960 0.025 0.000 0.209 103 G HA3 0.289 4.264 3.960 0.025 0.000 0.209 103 G C 0.697 175.631 174.900 0.056 0.000 1.157 103 G CA -0.178 44.948 45.100 0.043 0.000 0.779 103 G HN 0.449 nan 8.290 nan 0.000 0.539 104 M N 0.753 120.395 119.600 0.070 0.000 2.226 104 M HA 0.175 4.670 4.480 0.025 0.000 0.324 104 M C -0.176 176.163 176.300 0.065 0.000 1.112 104 M CA -0.485 54.873 55.300 0.097 0.000 1.176 104 M CB 0.800 33.476 32.600 0.127 0.000 1.430 104 M HN -0.100 nan 8.290 nan 0.000 0.462 105 D N 2.148 122.577 120.400 0.048 0.000 2.338 105 D HA 0.143 4.798 4.640 0.025 0.000 0.255 105 D C -1.865 174.432 176.300 -0.006 0.000 1.237 105 D CA -1.826 52.136 54.000 -0.064 0.000 0.883 105 D CB 1.079 41.674 40.800 -0.341 0.000 1.087 105 D HN 0.191 nan 8.370 nan 0.000 0.485 106 P HA -0.112 nan 4.420 nan 0.000 0.219 106 P C 0.680 177.996 177.300 0.026 0.000 1.146 106 P CA 0.997 64.117 63.100 0.034 0.000 0.808 106 P CB 0.305 32.018 31.700 0.022 0.000 0.779 107 E N -1.980 118.220 120.200 -0.001 0.000 2.358 107 E HA -0.139 4.226 4.350 0.025 0.000 0.195 107 E C 1.715 178.387 176.600 0.121 0.000 1.010 107 E CA 0.303 56.709 56.400 0.010 0.000 0.856 107 E CB -0.454 29.247 29.700 0.003 0.000 0.795 107 E HN 0.528 nan 8.360 nan 0.000 0.504 108 H N 0.290 119.424 119.070 0.107 0.000 2.353 108 H HA -0.142 4.427 4.556 0.023 0.000 0.298 108 H C 2.639 177.991 175.328 0.041 0.000 1.103 108 H CA 1.664 57.780 56.048 0.113 0.000 1.293 108 H CB 0.229 30.032 29.762 0.070 0.000 1.372 108 H HN 0.148 nan 8.280 nan 0.000 0.501 109 S N 0.329 116.091 115.700 0.104 0.000 2.341 109 S HA -0.106 4.379 4.470 0.025 0.000 0.216 109 S C 2.124 176.646 174.600 -0.131 0.000 1.034 109 S CA 0.766 58.907 58.200 -0.098 0.000 0.964 109 S CB -0.562 62.542 63.200 -0.159 0.000 0.882 109 S HN 0.234 nan 8.310 nan 0.000 0.469 110 L N 1.759 122.935 121.223 -0.077 0.000 2.046 110 L HA 0.114 4.469 4.340 0.025 0.000 0.208 110 L C 2.342 179.135 176.870 -0.129 0.000 1.077 110 L CA 1.545 56.330 54.840 -0.091 0.000 0.747 110 L CB -0.581 41.449 42.059 -0.048 0.000 0.896 110 L HN 0.287 nan 8.230 nan 0.000 0.432 111 V N -1.236 118.568 119.914 -0.184 0.000 2.575 111 V HA -0.090 4.045 4.120 0.025 0.000 0.242 111 V C 2.026 177.855 176.094 -0.442 0.000 1.045 111 V CA 1.258 63.337 62.300 -0.367 0.000 1.065 111 V CB -0.612 30.879 31.823 -0.553 0.000 0.717 111 V HN 0.497 nan 8.190 nan 0.000 0.467 112 H N -0.098 118.966 119.070 -0.009 0.000 2.586 112 H HA 0.314 4.886 4.556 0.027 0.000 0.273 112 H C 1.784 177.088 175.328 -0.040 0.000 0.997 112 H CA 0.746 56.789 56.048 -0.007 0.000 1.177 112 H CB 0.484 30.270 29.762 0.039 0.000 1.471 112 H HN 0.487 nan 8.280 nan 0.000 0.538 113 G N 1.922 110.715 108.800 -0.012 0.000 2.272 113 G HA2 -0.280 3.695 3.960 0.025 0.000 0.280 113 G HA3 -0.280 3.695 3.960 0.025 0.000 0.280 113 G C 0.417 175.274 174.900 -0.072 0.000 1.067 113 G CA 0.297 45.349 45.100 -0.080 0.000 0.902 113 G HN 0.530 nan 8.290 nan 0.000 0.500 114 L N -2.086 119.106 121.223 -0.052 0.000 3.632 114 L HA -0.191 4.164 4.340 0.025 0.000 0.510 114 L C 0.157 176.992 176.870 -0.060 0.000 1.299 114 L CA 0.826 55.635 54.840 -0.051 0.000 0.829 114 L CB -1.480 40.542 42.059 -0.060 0.000 1.559 114 L HN 0.638 nan 8.230 nan 0.000 0.857 115 N N -0.404 118.283 118.700 -0.021 0.000 2.455 115 N HA 0.718 5.474 4.740 0.025 0.000 0.278 115 N C -0.074 175.388 175.510 -0.079 0.000 1.291 115 N CA -0.012 53.002 53.050 -0.059 0.000 0.780 115 N CB 1.691 40.168 38.487 -0.017 0.000 1.520 115 N HN 0.229 nan 8.380 nan 0.000 0.486 116 A N 0.561 123.306 122.820 -0.125 0.000 2.466 116 A HA 0.354 4.689 4.320 0.025 0.000 0.238 116 A C 0.727 178.157 177.584 -0.257 0.000 1.074 116 A CA 0.093 52.071 52.037 -0.099 0.000 0.774 116 A CB -0.104 18.850 19.000 -0.078 0.000 1.015 116 A HN 0.655 nan 8.150 nan 0.000 0.498 117 S N 0.296 115.864 115.700 -0.221 0.000 2.767 117 S HA 0.568 5.053 4.470 0.025 0.000 0.300 117 S C -0.042 174.478 174.600 -0.133 0.000 1.123 117 S CA -0.535 57.419 58.200 -0.409 0.000 0.992 117 S CB 1.026 64.087 63.200 -0.232 0.000 1.138 117 S HN 0.983 nan 8.310 nan 0.000 0.550 118 L N 1.702 122.884 121.223 -0.068 0.000 2.912 118 L HA 0.512 4.867 4.340 0.025 0.000 0.240 118 L C -0.731 176.205 176.870 0.110 0.000 1.262 118 L CA -0.123 54.725 54.840 0.013 0.000 1.058 118 L CB -1.376 40.686 42.059 0.005 0.000 1.383 118 L HN 0.537 nan 8.230 nan 0.000 0.512 119 N N -0.506 118.247 118.700 0.088 0.000 2.525 119 N HA 0.321 5.076 4.740 0.025 0.000 0.288 119 N C -0.242 175.338 175.510 0.115 0.000 1.242 119 N CA -0.580 52.540 53.050 0.117 0.000 0.905 119 N CB 0.760 39.291 38.487 0.074 0.000 1.258 119 N HN 0.181 nan 8.380 nan 0.000 0.551 120 N N -0.299 118.472 118.700 0.118 0.000 2.366 120 N HA 0.291 5.046 4.740 0.025 0.000 0.277 120 N C -2.176 173.367 175.510 0.054 0.000 1.275 120 N CA -1.194 51.913 53.050 0.096 0.000 0.964 120 N CB -0.571 37.974 38.487 0.098 0.000 1.167 120 N HN 0.128 nan 8.380 nan 0.000 0.568 121 P HA -0.032 nan 4.420 nan 0.000 0.221 121 P C 0.070 177.375 177.300 0.008 0.000 1.145 121 P CA 1.214 64.332 63.100 0.030 0.000 0.795 121 P CB 0.076 31.802 31.700 0.044 0.000 0.775 122 N N -1.532 117.179 118.700 0.018 0.000 2.270 122 N HA 0.117 4.872 4.740 0.025 0.000 0.198 122 N C 1.248 176.763 175.510 0.008 0.000 1.117 122 N CA 0.865 53.923 53.050 0.012 0.000 0.845 122 N CB -0.054 38.446 38.487 0.021 0.000 0.980 122 N HN 0.097 nan 8.380 nan 0.000 0.486 123 G N 0.111 108.915 108.800 0.006 0.000 2.159 123 G HA2 -0.277 3.698 3.960 0.025 0.000 0.256 123 G HA3 -0.277 3.698 3.960 0.025 0.000 0.256 123 G C 0.253 175.172 174.900 0.033 0.000 0.977 123 G CA 0.228 45.334 45.100 0.011 0.000 0.652 123 G HN 0.588 nan 8.290 nan 0.000 0.531 124 A N 0.248 123.094 122.820 0.044 0.000 2.409 124 A HA 0.820 5.155 4.320 0.025 0.000 0.267 124 A C 0.975 178.605 177.584 0.077 0.000 1.127 124 A CA 0.911 52.977 52.037 0.047 0.000 0.795 124 A CB 0.452 19.482 19.000 0.050 0.000 1.061 124 A HN 2.090 nan 8.150 nan 0.000 0.502 125 A N 2.583 125.435 122.820 0.053 0.000 2.511 125 A HA 0.341 4.676 4.320 0.025 0.000 0.242 125 A C 0.076 177.722 177.584 0.104 0.000 1.069 125 A CA -0.254 51.834 52.037 0.085 0.000 0.763 125 A CB -0.163 18.863 19.000 0.042 0.000 1.001 125 A HN 1.087 nan 8.150 nan 0.000 0.498 126 W N 3.175 124.498 121.300 0.038 0.000 2.257 126 W HA 0.327 5.001 4.660 0.023 0.000 0.337 126 W C 0.326 176.767 176.519 -0.131 0.000 1.321 126 W CA 1.329 58.712 57.345 0.062 0.000 1.267 126 W CB 0.329 29.845 29.460 0.092 0.000 1.187 126 W HN 0.898 nan 8.180 nan 0.000 0.565 127 N N 2.979 120.971 118.700 -1.180 0.000 2.416 127 N HA 0.570 5.325 4.740 0.025 0.000 0.276 127 N C -0.166 174.420 175.510 -1.540 0.000 1.261 127 N CA -0.336 52.089 53.050 -1.042 0.000 0.790 127 N CB 1.354 39.430 38.487 -0.685 0.000 1.554 127 N HN 0.369 nan 8.380 nan 0.000 0.481 128 A N 0.266 122.606 122.820 -0.799 0.000 2.172 128 A HA 0.130 4.465 4.320 0.025 0.000 0.216 128 A C 1.840 179.159 177.584 -0.442 0.000 1.154 128 A CA 1.278 53.003 52.037 -0.519 0.000 0.701 128 A CB -1.394 17.527 19.000 -0.132 0.000 0.789 128 A HN 0.848 nan 8.150 nan 0.000 0.465 129 G N -1.559 106.929 108.800 -0.520 0.000 2.498 129 G HA2 -0.175 3.800 3.960 0.025 0.000 0.219 129 G HA3 -0.175 3.800 3.960 0.025 0.000 0.219 129 G C 1.138 175.858 174.900 -0.300 0.000 1.119 129 G CA 0.852 45.727 45.100 -0.374 0.000 0.766 129 G HN 0.557 nan 8.290 nan 0.000 0.552 130 Y N 0.133 120.150 120.300 -0.473 0.000 2.561 130 Y HA 0.203 4.767 4.550 0.024 0.000 0.291 130 Y C 1.302 177.072 175.900 -0.216 0.000 1.141 130 Y CA -1.057 56.788 58.100 -0.424 0.000 1.303 130 Y CB -0.442 37.675 38.460 -0.571 0.000 1.015 130 Y HN -0.084 nan 8.280 nan 0.000 0.547 131 V N 0.400 120.285 119.914 -0.048 0.000 2.481 131 V HA 0.318 4.453 4.120 0.025 0.000 0.286 131 V C 0.226 176.200 176.094 -0.200 0.000 1.042 131 V CA -0.569 61.723 62.300 -0.015 0.000 0.928 131 V CB 1.631 33.492 31.823 0.063 0.000 0.986 131 V HN 0.000 nan 8.190 nan 0.000 0.462 132 T N 3.422 117.706 114.554 -0.451 0.000 2.812 132 T HA 0.558 4.923 4.350 0.025 0.000 0.282 132 T C -0.427 174.044 174.700 -0.382 0.000 0.990 132 T CA -0.502 61.239 62.100 -0.598 0.000 0.960 132 T CB 1.255 69.357 68.868 -1.276 0.000 0.948 132 T HN 0.835 nan 8.240 nan 0.000 0.438 133 S N 0.887 116.460 115.700 -0.212 0.000 2.673 133 S HA 0.344 4.829 4.470 0.025 0.000 0.256 133 S C 0.764 175.312 174.600 -0.087 0.000 1.141 133 S CA -0.708 57.425 58.200 -0.113 0.000 1.109 133 S CB 1.123 64.302 63.200 -0.034 0.000 1.101 133 S HN 0.614 nan 8.310 nan 0.000 0.471 134 S N 1.715 117.361 115.700 -0.090 0.000 2.502 134 S HA 0.517 5.002 4.470 0.025 0.000 0.215 134 S C 1.629 176.199 174.600 -0.050 0.000 1.009 134 S CA 0.613 58.769 58.200 -0.073 0.000 0.908 134 S CB -0.159 62.992 63.200 -0.082 0.000 0.801 134 S HN 2.198 nan 8.310 nan 0.000 0.505 135 G N 1.588 110.365 108.800 -0.040 0.000 2.234 135 G HA2 -0.233 3.742 3.960 0.025 0.000 0.235 135 G HA3 -0.233 3.742 3.960 0.025 0.000 0.235 135 G C -0.088 174.780 174.900 -0.053 0.000 0.997 135 G CA 0.069 45.150 45.100 -0.032 0.000 0.623 135 G HN 0.675 nan 8.290 nan 0.000 0.514 136 N N 0.754 119.412 118.700 -0.072 0.000 2.446 136 N HA 0.495 5.250 4.740 0.025 0.000 0.265 136 N C 1.329 176.782 175.510 -0.096 0.000 0.975 136 N CA -0.540 52.446 53.050 -0.107 0.000 0.928 136 N CB 1.197 39.617 38.487 -0.110 0.000 1.160 136 N HN 0.171 nan 8.380 nan 0.000 0.495 137 L N 2.865 124.024 121.223 -0.108 0.000 2.492 137 L HA -0.006 4.349 4.340 0.025 0.000 0.223 137 L C 1.892 178.699 176.870 -0.104 0.000 1.132 137 L CA 0.306 55.091 54.840 -0.091 0.000 0.850 137 L CB 0.114 42.131 42.059 -0.071 0.000 0.966 137 L HN 0.375 nan 8.230 nan 0.000 0.454 138 V N 0.173 120.020 119.914 -0.110 0.000 2.307 138 V HA -0.257 3.879 4.120 0.025 0.000 0.245 138 V C 2.793 178.864 176.094 -0.039 0.000 1.045 138 V CA 1.841 64.102 62.300 -0.065 0.000 1.024 138 V CB -0.984 30.814 31.823 -0.042 0.000 0.651 138 V HN 0.468 nan 8.190 nan 0.000 0.449 139 A N 0.277 123.074 122.820 -0.039 0.000 1.877 139 A HA -0.231 4.104 4.320 0.025 0.000 0.216 139 A C 1.958 179.554 177.584 0.021 0.000 1.186 139 A CA 2.116 54.149 52.037 -0.006 0.000 0.620 139 A CB -0.650 18.338 19.000 -0.019 0.000 0.822 139 A HN 0.537 nan 8.150 nan 0.000 0.443 140 D N -0.752 119.643 120.400 -0.009 0.000 2.194 140 D HA -0.060 4.596 4.640 0.025 0.000 0.204 140 D C 1.954 178.263 176.300 0.015 0.000 0.964 140 D CA 0.753 54.767 54.000 0.023 0.000 0.846 140 D CB -0.269 40.513 40.800 -0.030 0.000 0.962 140 D HN 0.241 nan 8.370 nan 0.000 0.490 141 M N 0.327 119.889 119.600 -0.062 0.000 2.159 141 M HA -0.064 4.431 4.480 0.025 0.000 0.263 141 M C 2.032 178.293 176.300 -0.065 0.000 1.063 141 M CA 1.129 56.356 55.300 -0.121 0.000 1.110 141 M CB -0.662 31.877 32.600 -0.102 0.000 1.374 141 M HN 0.022 nan 8.290 nan 0.000 0.411 142 R N -0.757 119.741 120.500 -0.003 0.000 2.083 142 R HA -0.181 4.174 4.340 0.025 0.000 0.237 142 R C 2.142 178.466 176.300 0.040 0.000 1.137 142 R CA 1.672 57.784 56.100 0.020 0.000 0.951 142 R CB -0.766 29.555 30.300 0.036 0.000 0.851 142 R HN 0.274 nan 8.270 nan 0.000 0.434 143 F N 2.519 122.448 119.950 -0.035 0.000 2.126 143 F HA -0.243 4.298 4.527 0.025 0.000 0.299 143 F C 1.735 177.538 175.800 0.005 0.000 1.096 143 F CA 1.590 59.602 58.000 0.019 0.000 1.255 143 F CB -0.171 38.858 39.000 0.048 0.000 0.997 143 F HN -0.029 nan 8.300 nan 0.000 0.479 144 N N 0.453 119.112 118.700 -0.069 0.000 2.188 144 N HA -0.143 4.612 4.740 0.025 0.000 0.184 144 N C 2.086 177.477 175.510 -0.199 0.000 1.018 144 N CA 1.639 54.500 53.050 -0.315 0.000 0.858 144 N CB -0.832 36.954 38.487 -1.169 0.000 0.989 144 N HN 0.271 nan 8.380 nan 0.000 0.426 145 V N 1.005 120.854 119.914 -0.107 0.000 2.287 145 V HA -0.185 3.951 4.120 0.025 0.000 0.248 145 V C 2.456 178.482 176.094 -0.114 0.000 1.053 145 V CA 1.221 63.521 62.300 -0.000 0.000 1.027 145 V CB -0.578 31.250 31.823 0.009 0.000 0.646 145 V HN 0.063 nan 8.190 nan 0.000 0.447 146 V N -0.210 119.566 119.914 -0.231 0.000 2.287 146 V HA -0.251 3.884 4.120 0.025 0.000 0.248 146 V C 2.698 178.437 176.094 -0.592 0.000 1.053 146 V CA 2.049 64.106 62.300 -0.406 0.000 1.027 146 V CB -0.849 30.725 31.823 -0.415 0.000 0.646 146 V HN 0.422 nan 8.190 nan 0.000 0.447 147 R N 0.258 120.441 120.500 -0.529 0.000 2.096 147 R HA -0.164 4.191 4.340 0.025 0.000 0.240 147 R C 2.206 178.450 176.300 -0.094 0.000 1.139 147 R CA 1.766 57.699 56.100 -0.279 0.000 0.952 147 R CB -0.532 29.725 30.300 -0.072 0.000 0.854 147 R HN 0.557 nan 8.270 nan 0.000 0.436 148 E N -0.189 120.020 120.200 0.014 0.000 2.208 148 E HA -0.040 4.325 4.350 0.025 0.000 0.193 148 E C 1.988 178.568 176.600 -0.034 0.000 0.988 148 E CA 0.780 57.236 56.400 0.093 0.000 0.828 148 E CB 0.011 29.840 29.700 0.215 0.000 0.763 148 E HN 0.248 nan 8.360 nan 0.000 0.478 149 S N 1.243 116.863 115.700 -0.134 0.000 2.345 149 S HA -0.094 4.391 4.470 0.025 0.000 0.219 149 S C 1.756 176.220 174.600 -0.227 0.000 1.031 149 S CA 0.755 58.855 58.200 -0.168 0.000 0.984 149 S CB -0.028 63.055 63.200 -0.194 0.000 0.874 149 S HN 0.215 nan 8.310 nan 0.000 0.451 150 E N 1.794 121.749 120.200 -0.408 0.000 2.077 150 E HA -0.065 4.300 4.350 0.025 0.000 0.193 150 E C 2.334 178.815 176.600 -0.197 0.000 0.989 150 E CA 1.108 57.231 56.400 -0.462 0.000 0.800 150 E CB -0.514 28.497 29.700 -1.147 0.000 0.746 150 E HN 0.478 nan 8.360 nan 0.000 0.452 151 A N 1.444 124.202 122.820 -0.104 0.000 1.877 151 A HA -0.183 4.152 4.320 0.025 0.000 0.216 151 A C 2.235 179.821 177.584 0.004 0.000 1.186 151 A CA 1.671 53.724 52.037 0.026 0.000 0.620 151 A CB -0.485 18.573 19.000 0.097 0.000 0.822 151 A HN 0.114 nan 8.150 nan 0.000 0.443 152 R N -0.934 119.550 120.500 -0.027 0.000 2.115 152 R HA -0.076 4.279 4.340 0.025 0.000 0.230 152 R C 2.016 178.292 176.300 -0.040 0.000 1.111 152 R CA 1.256 57.335 56.100 -0.036 0.000 0.976 152 R CB -0.350 29.918 30.300 -0.053 0.000 0.870 152 R HN 0.459 nan 8.270 nan 0.000 0.445 153 L N 1.251 122.441 121.223 -0.055 0.000 2.012 153 L HA -0.218 4.137 4.340 0.025 0.000 0.210 153 L C 1.969 178.832 176.870 -0.012 0.000 1.073 153 L CA 1.855 56.668 54.840 -0.044 0.000 0.748 153 L CB -0.385 41.633 42.059 -0.069 0.000 0.891 153 L HN 0.218 nan 8.230 nan 0.000 0.431 154 Q N -1.273 118.528 119.800 0.001 0.000 2.079 154 Q HA -0.162 4.194 4.340 0.025 0.000 0.200 154 Q C 2.185 178.211 176.000 0.043 0.000 0.974 154 Q CA 1.807 57.629 55.803 0.033 0.000 0.840 154 Q CB -0.254 28.517 28.738 0.056 0.000 0.898 154 Q HN 0.473 nan 8.270 nan 0.000 0.430 155 V N 0.467 120.403 119.914 0.037 0.000 2.407 155 V HA -0.253 3.882 4.120 0.025 0.000 0.248 155 V C 2.150 178.281 176.094 0.062 0.000 1.055 155 V CA 1.874 64.202 62.300 0.048 0.000 1.049 155 V CB -0.458 31.380 31.823 0.025 0.000 0.662 155 V HN 0.291 nan 8.190 nan 0.000 0.455 156 S N -0.454 115.263 115.700 0.028 0.000 2.368 156 S HA -0.180 4.306 4.470 0.025 0.000 0.225 156 S C 2.104 176.753 174.600 0.083 0.000 1.030 156 S CA 1.438 59.654 58.200 0.027 0.000 0.999 156 S CB -0.281 62.907 63.200 -0.021 0.000 0.844 156 S HN 0.547 nan 8.310 nan 0.000 0.459 157 R N 0.798 121.335 120.500 0.061 0.000 2.073 157 R HA 0.015 4.370 4.340 0.025 0.000 0.234 157 R C 2.248 178.599 176.300 0.085 0.000 1.134 157 R CA 1.142 57.281 56.100 0.066 0.000 0.952 157 R CB -0.616 29.711 30.300 0.045 0.000 0.850 157 R HN 0.337 nan 8.270 nan 0.000 0.433 158 L N -0.511 120.764 121.223 0.086 0.000 2.079 158 L HA -0.250 4.105 4.340 0.025 0.000 0.210 158 L C 2.349 179.274 176.870 0.092 0.000 1.081 158 L CA 1.306 56.195 54.840 0.080 0.000 0.752 158 L CB -0.513 41.593 42.059 0.078 0.000 0.896 158 L HN 0.221 nan 8.230 nan 0.000 0.433 159 Y N 0.183 120.489 120.300 0.011 0.000 2.256 159 Y HA -0.265 4.301 4.550 0.026 0.000 0.288 159 Y C 2.400 178.305 175.900 0.009 0.000 1.155 159 Y CA 1.749 59.855 58.100 0.009 0.000 1.203 159 Y CB 0.060 38.521 38.460 0.002 0.000 0.980 159 Y HN 0.051 nan 8.280 nan 0.000 0.530 160 S N -0.216 115.555 115.700 0.117 0.000 2.605 160 S HA 0.121 4.606 4.470 0.025 0.000 0.217 160 S C 1.090 175.692 174.600 0.005 0.000 0.958 160 S CA 0.191 58.421 58.200 0.050 0.000 0.919 160 S CB -0.165 63.091 63.200 0.094 0.000 0.780 160 S HN 0.462 nan 8.310 nan 0.000 0.507 161 M N 0.534 120.130 119.600 -0.006 0.000 2.333 161 M HA 0.189 4.684 4.480 0.025 0.000 0.257 161 M C 0.502 176.786 176.300 -0.027 0.000 1.078 161 M CA 0.233 55.530 55.300 -0.004 0.000 1.005 161 M CB 1.083 33.694 32.600 0.018 0.000 1.444 161 M HN 0.063 nan 8.290 nan 0.000 0.496 162 T N -0.458 114.054 114.554 -0.071 0.000 2.868 162 T HA 0.308 4.673 4.350 0.025 0.000 0.306 162 T C -0.508 174.110 174.700 -0.136 0.000 1.224 162 T CA -0.468 61.582 62.100 -0.083 0.000 1.012 162 T CB 1.741 70.566 68.868 -0.071 0.000 1.221 162 T HN 0.245 nan 8.240 nan 0.000 0.499 163 E N 0.964 121.102 120.200 -0.103 0.000 2.538 163 E HA 0.121 4.486 4.350 0.025 0.000 0.207 163 E C -0.483 176.058 176.600 -0.098 0.000 1.002 163 E CA -0.292 56.039 56.400 -0.114 0.000 0.952 163 E CB 0.508 30.165 29.700 -0.072 0.000 1.031 163 E HN 0.503 nan 8.360 nan 0.000 0.476 164 D N 1.777 122.124 120.400 -0.087 0.000 2.358 164 D HA -0.035 4.620 4.640 0.025 0.000 0.258 164 D C 0.766 177.025 176.300 -0.067 0.000 1.223 164 D CA 0.259 54.221 54.000 -0.063 0.000 0.886 164 D CB 0.992 41.765 40.800 -0.046 0.000 1.120 164 D HN -0.048 nan 8.370 nan 0.000 0.482 165 E N 2.582 122.752 120.200 -0.050 0.000 2.274 165 E HA -0.050 4.315 4.350 0.025 0.000 0.194 165 E C 1.753 178.348 176.600 -0.009 0.000 0.996 165 E CA 0.348 56.730 56.400 -0.030 0.000 0.840 165 E CB 0.018 29.709 29.700 -0.016 0.000 0.772 165 E HN 0.721 nan 8.360 nan 0.000 0.491 166 G N 0.844 109.629 108.800 -0.025 0.000 2.394 166 G HA2 -0.164 3.811 3.960 0.025 0.000 0.215 166 G HA3 -0.164 3.811 3.960 0.025 0.000 0.215 166 G C 1.813 176.714 174.900 0.002 0.000 1.165 166 G CA 0.650 45.735 45.100 -0.025 0.000 0.784 166 G HN 0.173 nan 8.290 nan 0.000 0.535 167 V N 0.871 120.781 119.914 -0.007 0.000 2.287 167 V HA -0.206 3.929 4.120 0.025 0.000 0.248 167 V C 2.903 179.023 176.094 0.043 0.000 1.053 167 V CA 2.105 64.415 62.300 0.016 0.000 1.027 167 V CB -0.535 31.287 31.823 -0.003 0.000 0.646 167 V HN 0.294 nan 8.190 nan 0.000 0.447 168 R N -0.099 120.408 120.500 0.011 0.000 2.120 168 R HA -0.197 4.158 4.340 0.025 0.000 0.234 168 R C 2.137 178.539 176.300 0.170 0.000 1.123 168 R CA 1.758 57.898 56.100 0.065 0.000 0.975 168 R CB -0.474 29.782 30.300 -0.073 0.000 0.866 168 R HN 0.611 nan 8.270 nan 0.000 0.446 169 D N 0.611 121.095 120.400 0.140 0.000 2.097 169 D HA -0.203 4.452 4.640 0.025 0.000 0.195 169 D C 1.882 178.341 176.300 0.265 0.000 0.989 169 D CA 1.261 55.380 54.000 0.198 0.000 0.827 169 D CB 0.022 40.925 40.800 0.172 0.000 0.966 169 D HN 0.078 nan 8.370 nan 0.000 0.456 170 M N -0.317 119.422 119.600 0.232 0.000 2.080 170 M HA -0.154 4.341 4.480 0.025 0.000 0.260 170 M C 2.037 178.441 176.300 0.173 0.000 1.068 170 M CA 1.299 56.746 55.300 0.246 0.000 1.109 170 M CB -0.115 32.591 32.600 0.176 0.000 1.342 170 M HN 0.129 nan 8.290 nan 0.000 0.405 171 L N -0.013 121.299 121.223 0.148 0.000 2.079 171 L HA -0.255 4.100 4.340 0.025 0.000 0.210 171 L C 2.367 179.280 176.870 0.071 0.000 1.081 171 L CA 1.458 56.373 54.840 0.125 0.000 0.752 171 L CB -0.749 41.427 42.059 0.195 0.000 0.896 171 L HN 0.313 nan 8.230 nan 0.000 0.433 172 K N -0.551 119.906 120.400 0.095 0.000 2.097 172 K HA -0.204 4.131 4.320 0.025 0.000 0.206 172 K C 2.046 178.600 176.600 -0.076 0.000 1.049 172 K CA 1.480 57.770 56.287 0.005 0.000 0.933 172 K CB -0.255 32.278 32.500 0.054 0.000 0.717 172 K HN 0.113 nan 8.250 nan 0.000 0.442 173 F N 1.721 121.503 119.950 -0.280 0.000 2.113 173 F HA -0.135 4.407 4.527 0.025 0.000 0.297 173 F C 1.700 177.309 175.800 -0.319 0.000 1.103 173 F CA 1.283 59.003 58.000 -0.467 0.000 1.248 173 F CB -0.159 38.268 39.000 -0.955 0.000 0.999 173 F HN -0.130 nan 8.300 nan 0.000 0.475 174 L N -0.196 120.886 121.223 -0.235 0.000 2.083 174 L HA -0.231 4.124 4.340 0.025 0.000 0.209 174 L C 2.505 179.199 176.870 -0.292 0.000 1.083 174 L CA 1.046 55.693 54.840 -0.322 0.000 0.752 174 L CB -0.853 41.119 42.059 -0.146 0.000 0.899 174 L HN 0.227 nan 8.230 nan 0.000 0.433 175 L N -0.210 120.888 121.223 -0.208 0.000 2.042 175 L HA -0.247 4.108 4.340 0.025 0.000 0.210 175 L C 2.889 179.611 176.870 -0.247 0.000 1.076 175 L CA 1.353 56.081 54.840 -0.187 0.000 0.749 175 L CB -0.719 41.244 42.059 -0.161 0.000 0.893 175 L HN 0.275 nan 8.230 nan 0.000 0.432 176 A N -0.375 122.254 122.820 -0.319 0.000 1.898 176 A HA -0.156 4.180 4.320 0.025 0.000 0.216 176 A C 2.329 179.661 177.584 -0.419 0.000 1.181 176 A CA 1.105 52.942 52.037 -0.334 0.000 0.620 176 A CB -0.332 18.467 19.000 -0.335 0.000 0.819 176 A HN 0.244 nan 8.150 nan 0.000 0.442 177 R N 0.236 120.376 120.500 -0.600 0.000 2.096 177 R HA -0.111 4.244 4.340 0.025 0.000 0.235 177 R C 1.757 177.651 176.300 -0.677 0.000 1.127 177 R CA 1.615 57.313 56.100 -0.671 0.000 0.968 177 R CB -0.819 29.083 30.300 -0.663 0.000 0.861 177 R HN 0.752 nan 8.270 nan 0.000 0.440 178 E N -0.270 119.698 120.200 -0.386 0.000 2.150 178 E HA -0.085 4.280 4.350 0.025 0.000 0.193 178 E C 1.765 178.272 176.600 -0.155 0.000 0.985 178 E CA 1.332 57.619 56.400 -0.190 0.000 0.814 178 E CB -0.070 29.584 29.700 -0.077 0.000 0.752 178 E HN 0.249 nan 8.360 nan 0.000 0.466 179 T N 0.969 115.410 114.554 -0.190 0.000 2.708 179 T HA -0.237 4.128 4.350 0.025 0.000 0.266 179 T C 1.880 176.493 174.700 -0.146 0.000 1.037 179 T CA 1.690 63.703 62.100 -0.144 0.000 1.146 179 T CB -0.215 68.564 68.868 -0.148 0.000 0.865 179 T HN 0.098 nan 8.240 nan 0.000 0.435 180 Q N 0.800 120.472 119.800 -0.215 0.000 2.061 180 Q HA -0.152 4.203 4.340 0.025 0.000 0.204 180 Q C 1.853 177.774 176.000 -0.132 0.000 0.984 180 Q CA 1.962 57.656 55.803 -0.182 0.000 0.846 180 Q CB -0.555 28.051 28.738 -0.221 0.000 0.902 180 Q HN 0.794 nan 8.270 nan 0.000 0.421 181 H N -0.720 118.229 119.070 -0.202 0.000 2.357 181 H HA -0.054 4.517 4.556 0.025 0.000 0.301 181 H C 2.189 177.374 175.328 -0.237 0.000 1.082 181 H CA 0.971 56.811 56.048 -0.347 0.000 1.342 181 H CB 0.189 29.859 29.762 -0.154 0.000 1.389 181 H HN 0.401 nan 8.280 nan 0.000 0.511 182 Q N 0.649 120.484 119.800 0.057 0.000 2.061 182 Q HA -0.170 4.186 4.340 0.025 0.000 0.204 182 Q C 2.430 178.444 176.000 0.023 0.000 0.984 182 Q CA 1.356 57.200 55.803 0.070 0.000 0.846 182 Q CB -0.048 28.701 28.738 0.018 0.000 0.902 182 Q HN 0.482 nan 8.270 nan 0.000 0.421 183 L N 0.650 121.852 121.223 -0.035 0.000 2.056 183 L HA -0.244 4.112 4.340 0.025 0.000 0.207 183 L C 2.787 179.629 176.870 -0.047 0.000 1.078 183 L CA 1.489 56.308 54.840 -0.036 0.000 0.749 183 L CB -0.620 41.408 42.059 -0.051 0.000 0.901 183 L HN 0.383 nan 8.230 nan 0.000 0.433 184 Q N -0.594 119.129 119.800 -0.129 0.000 2.119 184 Q HA -0.197 4.158 4.340 0.025 0.000 0.201 184 Q C 2.097 178.052 176.000 -0.076 0.000 0.972 184 Q CA 1.550 57.259 55.803 -0.155 0.000 0.847 184 Q CB -0.486 28.083 28.738 -0.282 0.000 0.903 184 Q HN 0.298 nan 8.270 nan 0.000 0.433 185 F N 1.032 120.960 119.950 -0.036 0.000 2.259 185 F HA 0.063 4.605 4.527 0.025 0.000 0.298 185 F C 2.277 178.049 175.800 -0.047 0.000 1.088 185 F CA 0.716 58.678 58.000 -0.064 0.000 1.358 185 F CB -0.438 38.505 39.000 -0.094 0.000 1.040 185 F HN 0.031 nan 8.300 nan 0.000 0.505 186 M N -0.418 119.261 119.600 0.131 0.000 2.159 186 M HA -0.200 4.295 4.480 0.025 0.000 0.263 186 M C 2.253 178.582 176.300 0.048 0.000 1.063 186 M CA 1.487 56.827 55.300 0.066 0.000 1.110 186 M CB -0.312 32.312 32.600 0.039 0.000 1.374 186 M HN -0.107 nan 8.290 nan 0.000 0.411 187 K N 1.008 121.436 120.400 0.048 0.000 2.026 187 K HA -0.056 4.279 4.320 0.025 0.000 0.208 187 K C 1.801 178.439 176.600 0.063 0.000 1.048 187 K CA 1.904 58.222 56.287 0.051 0.000 0.929 187 K CB -0.567 31.962 32.500 0.048 0.000 0.713 187 K HN 0.241 nan 8.250 nan 0.000 0.439 188 A N 0.786 123.647 122.820 0.067 0.000 1.877 188 A HA -0.251 4.084 4.320 0.025 0.000 0.216 188 A C 2.249 179.749 177.584 -0.140 0.000 1.186 188 A CA 1.966 53.974 52.037 -0.048 0.000 0.620 188 A CB -0.796 18.165 19.000 -0.066 0.000 0.822 188 A HN 0.618 nan 8.150 nan 0.000 0.443 189 Q N -0.338 119.432 119.800 -0.050 0.000 2.045 189 Q HA -0.288 4.067 4.340 0.025 0.000 0.206 189 Q C 2.132 178.125 176.000 -0.012 0.000 0.991 189 Q CA 2.200 57.981 55.803 -0.036 0.000 0.851 189 Q CB -0.270 28.470 28.738 0.003 0.000 0.911 189 Q HN 0.809 nan 8.270 nan 0.000 0.418 190 E N -0.016 120.190 120.200 0.010 0.000 2.051 190 E HA -0.239 4.126 4.350 0.025 0.000 0.192 190 E C 1.773 178.390 176.600 0.029 0.000 0.991 190 E CA 1.453 57.866 56.400 0.023 0.000 0.799 190 E CB -0.016 29.700 29.700 0.028 0.000 0.748 190 E HN 0.483 nan 8.360 nan 0.000 0.449 191 E N 0.319 120.542 120.200 0.038 0.000 2.077 191 E HA -0.180 4.185 4.350 0.025 0.000 0.193 191 E C 2.336 178.970 176.600 0.056 0.000 0.989 191 E CA 1.106 57.548 56.400 0.070 0.000 0.800 191 E CB -0.069 29.730 29.700 0.166 0.000 0.746 191 E HN 0.339 nan 8.360 nan 0.000 0.452 192 L N 0.847 122.079 121.223 0.014 0.000 2.093 192 L HA -0.168 4.187 4.340 0.025 0.000 0.208 192 L C 2.274 179.230 176.870 0.143 0.000 1.085 192 L CA 1.104 55.999 54.840 0.092 0.000 0.755 192 L CB -0.248 41.812 42.059 0.002 0.000 0.904 192 L HN 0.092 nan 8.230 nan 0.000 0.435 193 E N -0.131 120.114 120.200 0.075 0.000 2.110 193 E HA -0.276 4.089 4.350 0.025 0.000 0.193 193 E C 2.051 178.682 176.600 0.053 0.000 0.988 193 E CA 1.182 57.625 56.400 0.073 0.000 0.804 193 E CB -0.006 29.722 29.700 0.046 0.000 0.745 193 E HN 0.447 nan 8.360 nan 0.000 0.458 194 E N 1.225 121.442 120.200 0.029 0.000 2.110 194 E HA -0.243 4.122 4.350 0.025 0.000 0.193 194 E C 2.043 178.621 176.600 -0.036 0.000 0.988 194 E CA 1.149 57.552 56.400 0.004 0.000 0.804 194 E CB 0.105 29.809 29.700 0.005 0.000 0.745 194 E HN 0.022 nan 8.360 nan 0.000 0.458 195 K N -1.047 119.302 120.400 -0.085 0.000 2.076 195 K HA -0.120 4.215 4.320 0.025 0.000 0.204 195 K C 1.274 177.655 176.600 -0.364 0.000 1.051 195 K CA 1.240 57.357 56.287 -0.282 0.000 0.949 195 K CB 0.058 32.278 32.500 -0.467 0.000 0.726 195 K HN 0.168 nan 8.250 nan 0.000 0.443 196 Y N -0.896 119.415 120.300 0.019 0.000 2.498 196 Y HA 0.331 4.896 4.550 0.025 0.000 0.259 196 Y C 0.631 176.539 175.900 0.013 0.000 1.086 196 Y CA 0.332 58.441 58.100 0.016 0.000 1.287 196 Y CB 1.654 40.121 38.460 0.011 0.000 1.146 196 Y HN 0.215 nan 8.280 nan 0.000 0.523 197 G N -0.067 108.817 108.800 0.140 0.000 2.375 197 G HA2 -0.090 3.885 3.960 0.025 0.000 0.663 197 G HA3 -0.090 3.885 3.960 0.025 0.000 0.663 197 G C -0.320 174.626 174.900 0.077 0.000 1.391 197 G CA -0.441 44.713 45.100 0.090 0.000 0.949 197 G HN -0.007 nan 8.290 nan 0.000 0.646 198 I N 0.323 120.927 120.570 0.056 0.000 2.761 198 I HA 0.229 4.414 4.170 0.025 0.000 0.261 198 I C 0.957 177.099 176.117 0.042 0.000 1.198 198 I CA 0.033 61.361 61.300 0.046 0.000 1.482 198 I CB -0.122 37.902 38.000 0.040 0.000 1.100 198 I HN 0.439 nan 8.210 nan 0.000 0.445 199 I N 1.012 121.607 120.570 0.043 0.000 2.385 199 I HA 0.227 4.413 4.170 0.025 0.000 0.294 199 I C -0.162 175.973 176.117 0.031 0.000 0.988 199 I CA -0.609 60.710 61.300 0.032 0.000 1.265 199 I CB 1.122 39.139 38.000 0.030 0.000 1.388 199 I HN -0.388 nan 8.210 nan 0.000 0.480 200 V N 7.804 127.729 119.914 0.018 0.000 2.407 200 V HA 0.361 4.496 4.120 0.025 0.000 0.278 200 V C -1.750 174.343 176.094 -0.002 0.000 1.037 200 V CA -1.176 61.127 62.300 0.005 0.000 0.900 200 V CB 1.199 33.020 31.823 -0.004 0.000 0.983 200 V HN 0.686 nan 8.190 nan 0.000 0.459 201 P HA 0.315 nan 4.420 nan 0.000 0.276 201 P C 0.774 178.085 177.300 0.018 0.000 1.244 201 P CA -0.347 62.746 63.100 -0.012 0.000 0.801 201 P CB 0.904 32.588 31.700 -0.026 0.000 1.006 202 G N 0.411 109.237 108.800 0.044 0.000 3.088 202 G HA2 -0.015 3.960 3.960 0.025 0.000 0.212 202 G HA3 -0.015 3.960 3.960 0.025 0.000 0.212 202 G C 0.047 174.986 174.900 0.065 0.000 1.173 202 G CA -0.119 45.023 45.100 0.069 0.000 0.779 202 G HN 0.622 nan 8.290 nan 0.000 0.540 203 D N -0.719 119.711 120.400 0.050 0.000 2.670 203 D HA 0.147 4.802 4.640 0.025 0.000 0.255 203 D C 1.212 177.529 176.300 0.029 0.000 1.286 203 D CA -0.370 53.657 54.000 0.045 0.000 0.830 203 D CB 0.240 41.071 40.800 0.052 0.000 1.065 203 D HN 0.126 nan 8.370 nan 0.000 0.486 204 M N -0.373 119.242 119.600 0.025 0.000 2.416 204 M HA 0.203 4.698 4.480 0.025 0.000 0.337 204 M C 1.478 177.790 176.300 0.021 0.000 1.074 204 M CA -0.121 55.188 55.300 0.016 0.000 0.968 204 M CB 0.678 33.282 32.600 0.006 0.000 1.472 204 M HN 0.009 nan 8.290 nan 0.000 0.539 205 K N 1.278 121.696 120.400 0.031 0.000 2.097 205 K HA -0.175 4.160 4.320 0.025 0.000 0.206 205 K C 1.364 177.986 176.600 0.037 0.000 1.049 205 K CA 1.648 57.959 56.287 0.041 0.000 0.933 205 K CB 0.429 32.956 32.500 0.045 0.000 0.717 205 K HN 0.099 nan 8.250 nan 0.000 0.442 206 E N 0.629 120.846 120.200 0.028 0.000 2.106 206 E HA -0.121 4.244 4.350 0.025 0.000 0.192 206 E C 1.802 178.415 176.600 0.023 0.000 0.984 206 E CA 1.035 57.451 56.400 0.027 0.000 0.806 206 E CB -0.056 29.658 29.700 0.022 0.000 0.750 206 E HN 0.344 nan 8.360 nan 0.000 0.458 207 I N 1.362 121.937 120.570 0.007 0.000 2.252 207 I HA -0.166 4.020 4.170 0.025 0.000 0.245 207 I C 1.301 177.384 176.117 -0.056 0.000 1.102 207 I CA 0.490 61.779 61.300 -0.019 0.000 1.385 207 I CB -0.466 37.520 38.000 -0.023 0.000 1.064 207 I HN 0.168 nan 8.210 nan 0.000 0.414 208 E N 1.810 121.992 120.200 -0.030 0.000 2.422 208 E HA -0.084 4.281 4.350 0.025 0.000 0.260 208 E C -0.439 176.175 176.600 0.024 0.000 1.108 208 E CA -0.277 56.099 56.400 -0.040 0.000 0.943 208 E CB 0.290 30.005 29.700 0.025 0.000 0.961 208 E HN 0.228 nan 8.360 nan 0.000 0.443 209 H N 2.266 121.411 119.070 0.126 0.000 3.224 209 H HA 0.065 4.636 4.556 0.025 0.000 0.265 209 H C 0.413 175.823 175.328 0.137 0.000 1.461 209 H CA -0.353 55.791 56.048 0.161 0.000 1.509 209 H CB 0.270 30.218 29.762 0.309 0.000 1.686 209 H HN 0.494 nan 8.280 nan 0.000 0.514 210 S N 2.201 118.007 115.700 0.178 0.000 2.419 210 S HA -0.210 4.276 4.470 0.025 0.000 0.235 210 S C 1.950 176.576 174.600 0.044 0.000 1.019 210 S CA 1.360 59.627 58.200 0.112 0.000 0.982 210 S CB 0.090 63.331 63.200 0.069 0.000 0.789 210 S HN 0.787 nan 8.310 nan 0.000 0.490 211 E N 0.357 120.490 120.200 -0.112 0.000 2.265 211 E HA -0.146 4.219 4.350 0.025 0.000 0.196 211 E C 0.698 177.081 176.600 -0.362 0.000 0.996 211 E CA 1.014 57.225 56.400 -0.314 0.000 0.832 211 E CB -0.392 28.976 29.700 -0.552 0.000 0.756 211 E HN 0.600 nan 8.360 nan 0.000 0.491 212 F N 1.397 121.412 119.950 0.108 0.000 2.695 212 F HA 0.183 4.725 4.527 0.025 0.000 0.303 212 F C 2.129 177.994 175.800 0.109 0.000 1.091 212 F CA 0.264 58.324 58.000 0.100 0.000 1.300 212 F CB 0.538 39.594 39.000 0.093 0.000 1.071 212 F HN 0.061 nan 8.300 nan 0.000 0.578 213 S N -1.420 114.435 115.700 0.259 0.000 2.489 213 S HA -0.094 4.392 4.470 0.025 0.000 0.228 213 S C 0.819 175.446 174.600 0.045 0.000 0.995 213 S CA 0.915 59.225 58.200 0.184 0.000 0.934 213 S CB -0.512 62.823 63.200 0.226 0.000 0.771 213 S HN 0.452 nan 8.310 nan 0.000 0.522 214 H N -0.090 119.062 119.070 0.138 0.000 2.750 214 H HA 0.489 5.060 4.556 0.025 0.000 0.252 214 H C -0.945 174.534 175.328 0.252 0.000 1.176 214 H CA -0.383 55.773 56.048 0.179 0.000 0.987 214 H CB 0.847 30.649 29.762 0.066 0.000 1.810 214 H HN 0.187 nan 8.280 nan 0.000 0.630 215 V N 2.239 122.315 119.914 0.270 0.000 2.364 215 V HA 0.094 4.229 4.120 0.025 0.000 0.272 215 V C -0.071 176.106 176.094 0.139 0.000 1.036 215 V CA -0.824 61.601 62.300 0.210 0.000 0.880 215 V CB 1.462 33.392 31.823 0.178 0.000 0.991 215 V HN 0.212 nan 8.190 nan 0.000 0.460 216 L N 7.222 128.512 121.223 0.111 0.000 2.361 216 L HA 0.403 4.758 4.340 0.025 0.000 0.278 216 L C -0.046 176.771 176.870 -0.089 0.000 1.113 216 L CA 0.534 55.377 54.840 0.006 0.000 0.849 216 L CB 0.568 42.670 42.059 0.073 0.000 1.155 216 L HN 0.626 nan 8.230 nan 0.000 0.452 217 M N 4.916 124.477 119.600 -0.064 0.000 2.101 217 M HA 0.194 4.690 4.480 0.025 0.000 0.340 217 M C 0.094 176.285 176.300 -0.181 0.000 1.057 217 M CA -0.425 54.779 55.300 -0.161 0.000 0.984 217 M CB 0.871 33.479 32.600 0.013 0.000 1.560 217 M HN 0.489 nan 8.290 nan 0.000 0.435 218 N N 2.525 120.987 118.700 -0.397 0.000 2.739 218 N HA 0.151 4.906 4.740 0.025 0.000 0.266 218 N C -0.332 175.027 175.510 -0.252 0.000 1.168 218 N CA 0.166 53.074 53.050 -0.238 0.000 1.055 218 N CB -0.016 38.301 38.487 -0.284 0.000 1.393 218 N HN 0.453 nan 8.380 nan 0.000 0.514 219 F N -0.052 119.872 119.950 -0.044 0.000 2.664 219 F HA 0.208 4.751 4.527 0.025 0.000 0.296 219 F C 1.481 177.275 175.800 -0.010 0.000 1.125 219 F CA 0.050 58.032 58.000 -0.030 0.000 1.444 219 F CB 0.258 39.238 39.000 -0.034 0.000 1.114 219 F HN 0.262 nan 8.300 nan 0.000 0.576 220 S N 0.239 116.029 115.700 0.150 0.000 2.472 220 S HA 0.169 4.654 4.470 0.025 0.000 0.303 220 S C 0.641 175.284 174.600 0.072 0.000 1.099 220 S CA -0.787 57.472 58.200 0.099 0.000 1.077 220 S CB 0.801 64.055 63.200 0.089 0.000 1.031 220 S HN 0.314 nan 8.310 nan 0.000 0.487 221 D N 3.313 123.746 120.400 0.056 0.000 2.371 221 D HA 0.078 4.733 4.640 0.025 0.000 0.221 221 D C 0.976 177.308 176.300 0.053 0.000 0.986 221 D CA 0.106 54.134 54.000 0.047 0.000 0.899 221 D CB -0.820 40.001 40.800 0.035 0.000 0.902 221 D HN 0.527 nan 8.370 nan 0.000 0.530 222 G N 0.950 109.784 108.800 0.057 0.000 2.554 222 G HA2 0.178 4.153 3.960 0.025 0.000 0.238 222 G HA3 0.178 4.153 3.960 0.025 0.000 0.238 222 G C 0.314 175.259 174.900 0.075 0.000 1.259 222 G CA 0.082 45.215 45.100 0.056 0.000 0.843 222 G HN 0.266 nan 8.290 nan 0.000 0.582 223 D N -0.463 119.972 120.400 0.059 0.000 2.402 223 D HA 0.094 4.749 4.640 0.025 0.000 0.216 223 D C 1.802 178.121 176.300 0.033 0.000 1.128 223 D CA 0.355 54.392 54.000 0.061 0.000 0.833 223 D CB -0.027 40.792 40.800 0.031 0.000 0.971 223 D HN 0.440 nan 8.370 nan 0.000 0.503 224 G N 1.083 109.909 108.800 0.043 0.000 2.422 224 G HA2 -0.289 3.686 3.960 0.025 0.000 0.218 224 G HA3 -0.289 3.686 3.960 0.025 0.000 0.218 224 G C 1.602 176.529 174.900 0.045 0.000 1.146 224 G CA 1.214 46.328 45.100 0.024 0.000 0.769 224 G HN 0.440 nan 8.290 nan 0.000 0.547 225 S N 0.047 115.831 115.700 0.140 0.000 2.507 225 S HA 0.022 4.507 4.470 0.025 0.000 0.235 225 S C 1.939 176.664 174.600 0.208 0.000 0.988 225 S CA 1.380 59.750 58.200 0.284 0.000 0.944 225 S CB -0.131 63.251 63.200 0.303 0.000 0.762 225 S HN 0.442 nan 8.310 nan 0.000 0.526 226 K N 1.307 121.665 120.400 -0.069 0.000 2.280 226 K HA 0.043 4.378 4.320 0.025 0.000 0.202 226 K C 2.056 178.505 176.600 -0.251 0.000 1.047 226 K CA 0.891 56.873 56.287 -0.507 0.000 0.942 226 K CB -0.555 31.546 32.500 -0.665 0.000 0.739 226 K HN 0.522 nan 8.250 nan 0.000 0.457 227 A N 0.132 122.858 122.820 -0.157 0.000 2.125 227 A HA -0.109 4.226 4.320 0.025 0.000 0.219 227 A C 1.531 178.993 177.584 -0.204 0.000 1.156 227 A CA 0.962 52.881 52.037 -0.196 0.000 0.671 227 A CB -0.562 18.286 19.000 -0.253 0.000 0.794 227 A HN 0.335 nan 8.150 nan 0.000 0.459 228 F N 0.207 120.116 119.950 -0.069 0.000 2.558 228 F HA 0.061 4.603 4.527 0.025 0.000 0.298 228 F C 1.203 177.049 175.800 0.077 0.000 1.119 228 F CA 0.624 58.603 58.000 -0.035 0.000 1.451 228 F CB -0.092 38.764 39.000 -0.238 0.000 1.091 228 F HN 0.286 nan 8.300 nan 0.000 0.563 229 E N 0.235 120.540 120.200 0.175 0.000 2.465 229 E HA 0.206 4.571 4.350 0.025 0.000 0.260 229 E C 1.297 177.997 176.600 0.167 0.000 0.980 229 E CA 0.775 57.284 56.400 0.182 0.000 0.927 229 E CB 0.179 29.896 29.700 0.029 0.000 0.934 229 E HN 0.450 nan 8.360 nan 0.000 0.459 230 G N 3.472 112.400 108.800 0.214 0.000 2.205 230 G HA2 -0.330 3.645 3.960 0.025 0.000 0.261 230 G HA3 -0.330 3.645 3.960 0.025 0.000 0.261 230 G C 0.193 175.184 174.900 0.153 0.000 0.980 230 G CA 0.415 45.603 45.100 0.146 0.000 0.632 230 G HN 0.600 nan 8.290 nan 0.000 0.533 231 Q N -0.072 119.877 119.800 0.249 0.000 2.394 231 Q HA 0.485 4.840 4.340 0.025 0.000 0.248 231 Q C 0.278 176.379 176.000 0.169 0.000 0.992 231 Q CA -0.307 55.636 55.803 0.233 0.000 0.888 231 Q CB 1.826 30.764 28.738 0.333 0.000 1.257 231 Q HN 0.186 nan 8.270 nan 0.000 0.462 232 V N 2.348 122.307 119.914 0.075 0.000 2.408 232 V HA 0.238 4.374 4.120 0.025 0.000 0.267 232 V C 0.378 176.427 176.094 -0.074 0.000 1.047 232 V CA -0.339 61.945 62.300 -0.027 0.000 0.937 232 V CB 0.483 32.302 31.823 -0.008 0.000 0.999 232 V HN 0.856 nan 8.190 nan 0.000 0.472 233 A N 4.587 127.223 122.820 -0.307 0.000 2.346 233 A HA 0.275 4.610 4.320 0.025 0.000 0.255 233 A C 1.398 178.935 177.584 -0.078 0.000 1.113 233 A CA -0.101 51.750 52.037 -0.310 0.000 0.798 233 A CB 0.108 18.728 19.000 -0.633 0.000 1.073 233 A HN 0.896 nan 8.150 nan 0.000 0.502 234 K N -0.476 119.920 120.400 -0.008 0.000 2.362 234 K HA -0.133 4.202 4.320 0.025 0.000 0.200 234 K C 0.568 177.178 176.600 0.016 0.000 1.046 234 K CA 1.578 57.878 56.287 0.021 0.000 0.952 234 K CB -0.016 32.511 32.500 0.045 0.000 0.753 234 K HN 0.815 nan 8.250 nan 0.000 0.466 235 D N -1.499 118.913 120.400 0.019 0.000 2.340 235 D HA 0.040 4.695 4.640 0.025 0.000 0.220 235 D C 1.022 177.327 176.300 0.009 0.000 1.039 235 D CA 0.739 54.760 54.000 0.035 0.000 0.866 235 D CB 0.303 41.153 40.800 0.083 0.000 0.913 235 D HN 0.286 nan 8.370 nan 0.000 0.523 236 G N 0.248 109.038 108.800 -0.017 0.000 2.195 236 G HA2 -0.290 3.685 3.960 0.025 0.000 0.246 236 G HA3 -0.290 3.685 3.960 0.025 0.000 0.246 236 G C -0.005 174.851 174.900 -0.073 0.000 0.984 236 G CA 0.167 45.245 45.100 -0.037 0.000 0.633 236 G HN 0.600 nan 8.290 nan 0.000 0.525 237 E N 0.811 120.946 120.200 -0.108 0.000 2.204 237 E HA 0.583 4.948 4.350 0.025 0.000 0.276 237 E C 0.262 176.750 176.600 -0.186 0.000 0.974 237 E CA -0.845 55.434 56.400 -0.201 0.000 0.815 237 E CB 0.677 30.090 29.700 -0.478 0.000 1.119 237 E HN 0.261 nan 8.360 nan 0.000 0.393 238 K N 2.563 122.879 120.400 -0.140 0.000 2.237 238 K HA 0.165 4.500 4.320 0.025 0.000 0.270 238 K C -0.612 175.969 176.600 -0.031 0.000 1.015 238 K CA -0.333 55.903 56.287 -0.086 0.000 0.949 238 K CB 0.495 32.998 32.500 0.005 0.000 0.976 238 K HN 0.315 nan 8.250 nan 0.000 0.472 239 F N 1.140 121.194 119.950 0.173 0.000 2.471 239 F HA 0.050 4.592 4.527 0.025 0.000 0.353 239 F C 1.404 177.301 175.800 0.162 0.000 1.113 239 F CA -0.227 57.886 58.000 0.188 0.000 1.262 239 F CB 0.543 39.659 39.000 0.192 0.000 1.146 239 F HN 0.502 nan 8.300 nan 0.000 0.578 240 T N -0.043 114.726 114.554 0.358 0.000 2.923 240 T HA 0.558 4.923 4.350 0.025 0.000 0.281 240 T C -1.473 173.417 174.700 0.316 0.000 0.995 240 T CA -0.716 61.545 62.100 0.269 0.000 0.985 240 T CB 1.633 70.607 68.868 0.177 0.000 1.114 240 T HN 0.498 nan 8.240 nan 0.000 0.548 241 Y N 0.003 120.367 120.300 0.107 0.000 2.421 241 Y HA 0.494 5.059 4.550 0.025 0.000 0.339 241 Y C -0.783 175.143 175.900 0.044 0.000 0.996 241 Y CA -0.850 57.294 58.100 0.074 0.000 1.046 241 Y CB 2.133 40.636 38.460 0.070 0.000 1.226 241 Y HN 0.883 nan 8.280 nan 0.000 0.445 242 Q N 5.228 124.727 119.800 -0.502 0.000 2.381 242 Q HA 0.230 4.585 4.340 0.025 0.000 0.263 242 Q C 0.170 175.772 176.000 -0.664 0.000 1.030 242 Q CA -0.270 55.292 55.803 -0.402 0.000 0.772 242 Q CB 1.524 30.127 28.738 -0.225 0.000 1.232 242 Q HN 0.986 nan 8.270 nan 0.000 0.476 243 E N 2.887 122.838 120.200 -0.415 0.000 2.150 243 E HA -0.082 4.283 4.350 0.025 0.000 0.193 243 E C -0.276 176.190 176.600 -0.223 0.000 0.985 243 E CA 0.825 57.077 56.400 -0.247 0.000 0.814 243 E CB 0.447 30.171 29.700 0.041 0.000 0.752 243 E HN 0.500 nan 8.360 nan 0.000 0.466 244 N N 1.472 120.049 118.700 -0.206 0.000 2.762 244 N HA 0.219 4.974 4.740 0.025 0.000 0.252 244 N C -2.732 172.640 175.510 -0.229 0.000 1.269 244 N CA -1.119 51.815 53.050 -0.195 0.000 0.799 244 N CB 1.618 40.042 38.487 -0.104 0.000 1.173 244 N HN 0.005 nan 8.380 nan 0.000 0.516 245 P HA -0.027 nan 4.420 nan 0.000 0.265 245 P C -0.056 177.125 177.300 -0.199 0.000 1.187 245 P CA 0.330 63.211 63.100 -0.366 0.000 0.766 245 P CB 0.710 31.895 31.700 -0.857 0.000 0.820 246 E N 1.074 121.223 120.200 -0.085 0.000 2.202 246 E HA 0.638 5.003 4.350 0.025 0.000 0.272 246 E C -1.026 175.578 176.600 0.007 0.000 0.951 246 E CA -1.444 54.939 56.400 -0.029 0.000 0.813 246 E CB 1.473 31.168 29.700 -0.009 0.000 1.151 246 E HN 0.304 nan 8.360 nan 0.000 0.398 247 A N 4.151 126.980 122.820 0.015 0.000 2.376 247 A HA 0.256 4.591 4.320 0.025 0.000 0.298 247 A C 0.370 177.957 177.584 0.005 0.000 1.271 247 A CA -0.489 51.560 52.037 0.019 0.000 0.926 247 A CB -0.343 18.670 19.000 0.021 0.000 1.141 247 A HN 0.828 nan 8.150 nan 0.000 0.539 248 M N 2.463 122.060 119.600 -0.005 0.000 2.382 248 M HA 0.139 4.634 4.480 0.025 0.000 0.247 248 M C 1.611 177.905 176.300 -0.010 0.000 1.104 248 M CA 0.817 56.115 55.300 -0.003 0.000 1.030 248 M CB 0.654 33.252 32.600 -0.003 0.000 1.424 248 M HN 0.715 nan 8.290 nan 0.000 0.486 249 G N 0.449 109.237 108.800 -0.019 0.000 3.233 249 G HA2 0.479 4.454 3.960 0.025 0.000 0.234 249 G HA3 0.479 4.454 3.960 0.025 0.000 0.234 249 G C 0.723 175.609 174.900 -0.024 0.000 1.137 249 G CA 0.244 45.331 45.100 -0.022 0.000 0.763 249 G HN 0.577 nan 8.290 nan 0.000 0.549 250 G N -0.027 108.760 108.800 -0.020 0.000 2.855 250 G HA2 -0.207 3.768 3.960 0.025 0.000 0.352 250 G HA3 -0.207 3.768 3.960 0.025 0.000 0.352 250 G C -0.347 174.517 174.900 -0.060 0.000 1.415 250 G CA -0.396 44.688 45.100 -0.027 0.000 0.871 250 G HN 0.534 nan 8.290 nan 0.000 0.543 251 I N 2.767 123.282 120.570 -0.092 0.000 2.312 251 I HA 0.317 4.502 4.170 0.025 0.000 0.290 251 I C -1.454 174.429 176.117 -0.389 0.000 1.008 251 I CA -1.714 59.472 61.300 -0.191 0.000 1.226 251 I CB 1.614 39.525 38.000 -0.149 0.000 1.371 251 I HN 0.396 nan 8.210 nan 0.000 0.468 252 P HA 0.271 nan 4.420 nan 0.000 0.277 252 P C -1.261 175.727 177.300 -0.520 0.000 1.240 252 P CA -0.249 62.663 63.100 -0.312 0.000 0.798 252 P CB 0.608 32.218 31.700 -0.150 0.000 0.979 253 H N 0.400 119.469 119.070 -0.001 0.000 3.177 253 H HA 0.435 5.007 4.556 0.025 0.000 0.314 253 H C -0.151 175.176 175.328 -0.001 0.000 1.059 253 H CA -0.441 55.607 56.048 -0.001 0.000 1.515 253 H CB 0.589 30.351 29.762 0.000 0.000 1.672 253 H HN 0.224 nan 8.280 nan 0.000 0.514 254 I N 2.616 123.239 120.570 0.088 0.000 2.532 254 I HA 0.124 4.309 4.170 0.025 0.000 0.292 254 I C 0.283 176.431 176.117 0.052 0.000 1.014 254 I CA -0.633 60.697 61.300 0.051 0.000 1.340 254 I CB 0.869 38.884 38.000 0.024 0.000 1.422 254 I HN 0.385 nan 8.210 nan 0.000 0.528 255 K N 5.341 125.761 120.400 0.034 0.000 2.401 255 K HA 0.215 4.550 4.320 0.025 0.000 0.278 255 K C -2.176 174.435 176.600 0.018 0.000 1.018 255 K CA -1.323 54.978 56.287 0.024 0.000 0.981 255 K CB -0.198 32.311 32.500 0.014 0.000 0.933 255 K HN 0.288 nan 8.250 nan 0.000 0.477 256 P HA -0.043 nan 4.420 nan 0.000 0.266 256 P C 0.081 177.384 177.300 0.005 0.000 1.195 256 P CA -0.014 63.094 63.100 0.014 0.000 0.768 256 P CB 0.496 32.205 31.700 0.014 0.000 0.838 257 G N 1.527 110.328 108.800 0.001 0.000 2.636 257 G HA2 0.047 4.022 3.960 0.025 0.000 0.246 257 G HA3 0.047 4.022 3.960 0.025 0.000 0.246 257 G C -0.255 174.632 174.900 -0.021 0.000 1.216 257 G CA -0.442 44.651 45.100 -0.011 0.000 0.854 257 G HN 0.571 nan 8.290 nan 0.000 0.572 258 D N 0.792 121.173 120.400 -0.031 0.000 2.525 258 D HA 0.001 4.656 4.640 0.025 0.000 0.235 258 D C -1.040 175.213 176.300 -0.079 0.000 1.137 258 D CA -1.015 52.958 54.000 -0.045 0.000 0.868 258 D CB 1.428 42.201 40.800 -0.044 0.000 1.180 258 D HN -0.047 nan 8.370 nan 0.000 0.465 259 P HA -0.120 nan 4.420 nan 0.000 0.220 259 P C 1.006 178.101 177.300 -0.342 0.000 1.144 259 P CA 1.052 64.068 63.100 -0.141 0.000 0.800 259 P CB 0.130 31.781 31.700 -0.081 0.000 0.772 260 R N -0.862 119.484 120.500 -0.257 0.000 2.241 260 R HA -0.017 4.338 4.340 0.025 0.000 0.224 260 R C 1.890 178.009 176.300 -0.301 0.000 1.101 260 R CA 0.763 56.694 56.100 -0.281 0.000 0.995 260 R CB -0.664 29.578 30.300 -0.096 0.000 0.870 260 R HN 0.298 nan 8.270 nan 0.000 0.463 261 L N -0.634 120.442 121.223 -0.245 0.000 2.446 261 L HA 0.046 4.401 4.340 0.025 0.000 0.219 261 L C 0.028 176.842 176.870 -0.094 0.000 1.116 261 L CA 0.040 54.817 54.840 -0.106 0.000 0.844 261 L CB -0.238 41.783 42.059 -0.063 0.000 0.970 261 L HN 0.345 nan 8.230 nan 0.000 0.457 262 H N -0.343 118.654 119.070 -0.122 0.000 2.770 262 H HA -0.132 4.439 4.556 0.025 0.000 0.309 262 H C -0.214 174.827 175.328 -0.478 0.000 1.206 262 H CA 0.190 56.017 56.048 -0.368 0.000 1.147 262 H CB -1.978 27.558 29.762 -0.376 0.000 1.422 262 H HN 0.365 nan 8.280 nan 0.000 0.420 263 N N 1.650 120.272 118.700 -0.131 0.000 3.050 263 N HA 0.038 4.794 4.740 0.025 0.000 0.289 263 N C 0.011 175.582 175.510 0.101 0.000 1.209 263 N CA 0.132 53.161 53.050 -0.034 0.000 1.154 263 N CB -0.268 38.219 38.487 -0.001 0.000 1.444 263 N HN 0.533 nan 8.380 nan 0.000 0.529 264 H N 0.698 119.791 119.070 0.039 0.000 3.004 264 H HA 0.118 4.689 4.556 0.025 0.000 0.267 264 H C 0.522 175.862 175.328 0.021 0.000 1.165 264 H CA -0.087 55.979 56.048 0.030 0.000 1.450 264 H CB 0.821 30.607 29.762 0.040 0.000 1.488 264 H HN 0.357 nan 8.280 nan 0.000 0.478 265 Q N 2.728 122.606 119.800 0.130 0.000 2.149 265 Q HA 0.223 4.579 4.340 0.025 0.000 0.221 265 Q C 0.715 176.745 176.000 0.050 0.000 0.807 265 Q CA -0.053 55.794 55.803 0.073 0.000 1.000 265 Q CB 1.765 30.536 28.738 0.055 0.000 1.157 265 Q HN 0.946 nan 8.270 nan 0.000 0.487 266 G N 0.000 108.827 108.800 0.045 0.000 5.446 266 G HA2 0.000 3.975 3.960 0.025 0.000 0.244 266 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 266 G CA 0.000 45.113 45.100 0.021 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925