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 3gsm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPLWLDVAG YELSAEDRAI LAHPTVGGVI LFGRNYHDNQ QLLALNKAIR DATA SEQUENCE QAAARPILIG VDQEGGRVQR FREGFSRIPP AQYYARAENG VELAEQGGWL DATA SEQUENCE MAAELIAHDV DLSFAPVLDM GFACKAIGNR AFGEDVQTVL KHSSAFLRGM DATA SEQUENCE KAVGMATTGK HFPGHGAVIA DXHLETPYDE RETIAQDMAI FRAQIEAGVL DATA SEQUENCE DAMMPAHVVY PHYDAQPASG SSYWLKQVLR EELGFKGIVF SDDLSMXXXX DATA SEQUENCE VMGGPVERSH QALVAGCDMI LICNKREAAV EVLDNLPIME VPQAEALLKK DATA SEQUENCE QQFSYSELKR LERWQQASAN MQRLIEQFS 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.281 55.300 -0.032 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 G N 1.567 110.364 108.800 -0.006 0.000 2.510 2 G HA2 0.671 6.728 3.960 3.494 0.000 0.280 2 G HA3 0.671 6.728 3.960 3.494 0.000 0.280 2 G C -2.290 172.633 174.900 0.038 0.000 1.386 2 G CA -0.790 44.327 45.100 0.028 0.000 1.047 2 G HN 0.470 nan 8.290 nan 0.000 0.527 3 P HA 0.133 nan 4.420 nan 0.000 0.239 3 P C 0.302 177.714 177.300 0.186 0.000 1.188 3 P CA -0.015 63.168 63.100 0.138 0.000 0.794 3 P CB 0.401 32.181 31.700 0.133 0.000 0.937 4 L N 0.737 122.028 121.223 0.113 0.000 2.265 4 L HA 0.403 6.840 4.340 3.494 0.000 0.288 4 L C -0.909 176.027 176.870 0.111 0.000 1.058 4 L CA -0.744 54.185 54.840 0.147 0.000 0.809 4 L CB 0.038 42.153 42.059 0.093 0.000 1.179 4 L HN -0.182 nan 8.230 nan 0.000 0.429 5 W N 6.842 128.189 121.300 0.078 0.000 2.361 5 W HA 0.576 7.326 4.660 3.484 0.000 0.309 5 W C -0.600 175.953 176.519 0.057 0.000 1.122 5 W CA -0.359 57.026 57.345 0.068 0.000 1.208 5 W CB 1.134 30.621 29.460 0.044 0.000 1.246 5 W HN 0.382 nan 8.180 nan 0.000 0.490 6 L N 0.683 122.060 121.223 0.257 0.000 2.170 6 L HA 0.791 7.227 4.340 3.494 0.000 0.247 6 L C -0.552 176.450 176.870 0.220 0.000 1.078 6 L CA -1.224 53.736 54.840 0.201 0.000 0.936 6 L CB 0.613 42.743 42.059 0.120 0.000 1.528 6 L HN 0.286 nan 8.230 nan 0.000 0.455 7 D N -0.818 119.700 120.400 0.197 0.000 2.531 7 D HA 0.673 7.409 4.640 3.494 0.000 0.244 7 D C -0.614 175.780 176.300 0.156 0.000 1.090 7 D CA -0.641 53.498 54.000 0.232 0.000 0.989 7 D CB 1.743 42.761 40.800 0.363 0.000 1.433 7 D HN 0.690 nan 8.370 nan 0.000 0.492 8 V N -4.165 115.846 119.914 0.162 0.000 3.113 8 V HA 0.821 7.038 4.120 3.494 0.000 0.316 8 V C 1.065 177.213 176.094 0.091 0.000 1.125 8 V CA -0.310 62.053 62.300 0.105 0.000 1.026 8 V CB 1.026 32.905 31.823 0.094 0.000 1.080 8 V HN 0.795 nan 8.190 nan 0.000 0.444 9 A N 0.720 123.565 122.820 0.041 0.000 1.929 9 A HA 0.623 7.040 4.320 3.494 0.000 0.216 9 A C 1.357 178.921 177.584 -0.034 0.000 1.176 9 A CA 1.564 53.601 52.037 -0.001 0.000 0.628 9 A CB -0.750 18.236 19.000 -0.023 0.000 0.816 9 A HN 1.872 nan 8.150 nan 0.000 0.444 10 G N -3.030 105.749 108.800 -0.035 0.000 2.894 10 G HA2 0.377 6.433 3.960 3.494 0.000 0.164 10 G HA3 0.377 6.433 3.960 3.494 0.000 0.164 10 G C 0.192 175.093 174.900 0.001 0.000 1.180 10 G CA 0.130 45.139 45.100 -0.152 0.000 0.997 10 G HN 0.105 nan 8.290 nan 0.000 0.572 11 Y N 0.960 121.279 120.300 0.032 0.000 2.517 11 Y HA 0.321 6.970 4.550 3.498 0.000 0.281 11 Y C 0.747 176.653 175.900 0.010 0.000 1.125 11 Y CA 0.410 58.520 58.100 0.015 0.000 1.283 11 Y CB 0.544 38.984 38.460 -0.033 0.000 1.042 11 Y HN 0.205 nan 8.280 nan 0.000 0.547 12 E N 0.127 120.412 120.200 0.141 0.000 2.390 12 E HA 0.281 6.728 4.350 3.494 0.000 0.277 12 E C -1.681 174.954 176.600 0.057 0.000 0.939 12 E CA -1.129 55.324 56.400 0.087 0.000 0.769 12 E CB 2.164 31.903 29.700 0.066 0.000 1.251 12 E HN -0.172 nan 8.360 nan 0.000 0.450 13 L N 2.132 123.385 121.223 0.050 0.000 2.453 13 L HA 0.133 6.569 4.340 3.494 0.000 0.272 13 L C 0.690 177.576 176.870 0.028 0.000 1.182 13 L CA 0.375 55.238 54.840 0.039 0.000 0.858 13 L CB 0.425 42.505 42.059 0.037 0.000 1.120 13 L HN 0.653 nan 8.230 nan 0.000 0.474 14 S N 1.944 117.658 115.700 0.023 0.000 2.713 14 S HA 0.626 7.192 4.470 3.494 0.000 0.277 14 S C 1.123 175.733 174.600 0.016 0.000 1.168 14 S CA -0.175 58.034 58.200 0.015 0.000 0.994 14 S CB 0.999 64.205 63.200 0.010 0.000 1.054 14 S HN 0.644 nan 8.310 nan 0.000 0.555 15 A N -0.060 122.768 122.820 0.013 0.000 1.969 15 A HA -0.051 6.365 4.320 3.494 0.000 0.218 15 A C 2.093 179.687 177.584 0.016 0.000 1.169 15 A CA 1.576 53.621 52.037 0.013 0.000 0.635 15 A CB -1.055 17.951 19.000 0.010 0.000 0.810 15 A HN 0.975 nan 8.150 nan 0.000 0.445 16 E N -0.249 119.960 120.200 0.015 0.000 2.112 16 E HA -0.186 6.261 4.350 3.494 0.000 0.190 16 E C 1.060 177.673 176.600 0.022 0.000 0.979 16 E CA 1.002 57.412 56.400 0.017 0.000 0.814 16 E CB -0.107 29.601 29.700 0.013 0.000 0.762 16 E HN 0.497 nan 8.360 nan 0.000 0.460 17 D N 0.699 121.114 120.400 0.024 0.000 2.123 17 D HA -0.165 6.571 4.640 3.494 0.000 0.196 17 D C 2.050 178.368 176.300 0.031 0.000 0.992 17 D CA 0.964 54.982 54.000 0.030 0.000 0.833 17 D CB -0.201 40.620 40.800 0.035 0.000 0.954 17 D HN 0.182 nan 8.370 nan 0.000 0.455 18 R N 0.554 121.070 120.500 0.027 0.000 2.073 18 R HA -0.055 6.381 4.340 3.494 0.000 0.234 18 R C 2.335 178.653 176.300 0.029 0.000 1.134 18 R CA 1.310 57.425 56.100 0.025 0.000 0.952 18 R CB -0.319 29.993 30.300 0.021 0.000 0.850 18 R HN 0.105 nan 8.270 nan 0.000 0.433 19 A N 1.111 123.949 122.820 0.030 0.000 1.972 19 A HA -0.136 6.280 4.320 3.494 0.000 0.219 19 A C 2.101 179.719 177.584 0.056 0.000 1.169 19 A CA 1.284 53.344 52.037 0.038 0.000 0.635 19 A CB -0.484 18.537 19.000 0.035 0.000 0.810 19 A HN 0.230 nan 8.150 nan 0.000 0.446 20 I N -0.824 119.775 120.570 0.049 0.000 2.406 20 I HA -0.147 6.119 4.170 3.494 0.000 0.249 20 I C 2.097 178.255 176.117 0.068 0.000 1.122 20 I CA 0.724 62.057 61.300 0.055 0.000 1.431 20 I CB -0.417 37.600 38.000 0.028 0.000 1.087 20 I HN 0.214 nan 8.210 nan 0.000 0.424 21 L N 1.113 122.364 121.223 0.047 0.000 2.275 21 L HA -0.106 6.330 4.340 3.494 0.000 0.215 21 L C 2.661 179.553 176.870 0.037 0.000 1.119 21 L CA 0.861 55.722 54.840 0.035 0.000 0.790 21 L CB -0.539 41.533 42.059 0.022 0.000 0.919 21 L HN 0.235 nan 8.230 nan 0.000 0.443 22 A N -1.647 121.200 122.820 0.045 0.000 2.206 22 A HA -0.128 6.289 4.320 3.494 0.000 0.211 22 A C 0.750 178.357 177.584 0.039 0.000 1.158 22 A CA 0.217 52.272 52.037 0.030 0.000 0.761 22 A CB -0.811 18.201 19.000 0.020 0.000 0.801 22 A HN 0.416 nan 8.150 nan 0.000 0.473 23 H N 0.287 119.353 119.070 -0.006 0.000 2.646 23 H HA 0.283 6.934 4.556 3.493 0.000 0.325 23 H C -1.587 173.736 175.328 -0.008 0.000 1.075 23 H CA -1.511 54.536 56.048 -0.003 0.000 1.421 23 H CB 1.346 31.110 29.762 0.003 0.000 1.461 23 H HN 0.027 nan 8.280 nan 0.000 0.525 24 P HA -0.069 nan 4.420 nan 0.000 0.237 24 P C 0.818 178.174 177.300 0.094 0.000 1.178 24 P CA 0.769 63.864 63.100 -0.008 0.000 0.766 24 P CB 0.371 32.021 31.700 -0.083 0.000 0.876 25 T N -0.295 114.428 114.554 0.282 0.000 3.023 25 T HA 0.034 6.481 4.350 3.494 0.000 0.266 25 T C 0.933 175.691 174.700 0.096 0.000 1.093 25 T CA 0.357 62.572 62.100 0.192 0.000 1.129 25 T CB -0.300 68.693 68.868 0.209 0.000 0.899 25 T HN -0.080 nan 8.240 nan 0.000 0.491 26 V N 1.350 121.315 119.914 0.084 0.000 2.637 26 V HA 0.428 6.644 4.120 3.494 0.000 0.296 26 V C 1.511 177.563 176.094 -0.071 0.000 1.046 26 V CA 0.237 62.536 62.300 -0.001 0.000 1.066 26 V CB 1.249 33.073 31.823 0.002 0.000 0.968 26 V HN 0.426 nan 8.190 nan 0.000 0.483 27 G N 2.612 111.302 108.800 -0.183 0.000 2.747 27 G HA2 0.574 6.630 3.960 3.494 0.000 0.202 27 G HA3 0.574 6.630 3.960 3.494 0.000 0.202 27 G C 0.385 174.954 174.900 -0.552 0.000 1.090 27 G CA 0.559 45.492 45.100 -0.280 0.000 0.779 27 G HN 1.096 nan 8.290 nan 0.000 0.535 28 G N -1.138 107.178 108.800 -0.807 0.000 2.646 28 G HA2 0.486 6.542 3.960 3.494 0.000 0.291 28 G HA3 0.486 6.542 3.960 3.494 0.000 0.291 28 G C -2.117 172.488 174.900 -0.491 0.000 1.445 28 G CA -0.376 44.053 45.100 -1.119 0.000 0.814 28 G HN 0.367 nan 8.290 nan 0.000 0.495 29 V N 0.972 120.777 119.914 -0.181 0.000 2.540 29 V HA 0.586 6.802 4.120 3.494 0.000 0.302 29 V C -0.376 175.950 176.094 0.386 0.000 1.035 29 V CA -0.724 61.661 62.300 0.143 0.000 0.873 29 V CB 1.610 33.480 31.823 0.079 0.000 0.992 29 V HN 0.766 nan 8.190 nan 0.000 0.428 30 I N 5.708 126.508 120.570 0.383 0.000 2.362 30 I HA 0.534 6.800 4.170 3.494 0.000 0.289 30 I C -0.860 175.224 176.117 -0.055 0.000 0.994 30 I CA -0.386 61.033 61.300 0.198 0.000 1.158 30 I CB 0.923 38.986 38.000 0.105 0.000 1.315 30 I HN 0.507 nan 8.210 nan 0.000 0.451 31 L N 7.457 128.599 121.223 -0.135 0.000 2.360 31 L HA 0.534 6.970 4.340 3.494 0.000 0.271 31 L C -0.809 175.858 176.870 -0.339 0.000 1.057 31 L CA -0.413 54.411 54.840 -0.026 0.000 0.803 31 L CB 1.313 43.507 42.059 0.225 0.000 1.207 31 L HN 0.563 nan 8.230 nan 0.000 0.445 32 F N -1.234 118.829 119.950 0.188 0.000 2.782 32 F HA 0.444 7.071 4.527 3.500 0.000 0.366 32 F C 1.340 177.296 175.800 0.260 0.000 1.171 32 F CA -0.457 57.621 58.000 0.131 0.000 1.064 32 F CB 0.710 39.758 39.000 0.080 0.000 1.449 32 F HN 0.442 nan 8.300 nan 0.000 0.520 33 G N -0.124 108.924 108.800 0.413 0.000 2.422 33 G HA2 -0.176 5.880 3.960 3.494 0.000 0.218 33 G HA3 -0.176 5.880 3.960 3.494 0.000 0.218 33 G C 1.437 176.580 174.900 0.404 0.000 1.140 33 G CA 0.711 46.042 45.100 0.385 0.000 0.775 33 G HN 0.595 nan 8.290 nan 0.000 0.545 34 R N 0.212 120.904 120.500 0.320 0.000 2.293 34 R HA 0.082 6.518 4.340 3.494 0.000 0.219 34 R C 1.198 177.644 176.300 0.243 0.000 1.091 34 R CA 1.490 57.719 56.100 0.215 0.000 1.004 34 R CB -0.501 29.854 30.300 0.092 0.000 0.865 34 R HN 0.349 nan 8.270 nan 0.000 0.469 35 N N -0.788 118.140 118.700 0.380 0.000 2.270 35 N HA 0.014 6.850 4.740 3.494 0.000 0.198 35 N C -1.163 174.638 175.510 0.486 0.000 1.117 35 N CA -0.167 53.117 53.050 0.391 0.000 0.845 35 N CB 0.441 39.132 38.487 0.340 0.000 0.980 35 N HN 0.213 nan 8.380 nan 0.000 0.486 36 Y N -0.036 120.474 120.300 0.349 0.000 2.338 36 Y HA 0.239 6.923 4.550 3.557 0.000 0.328 36 Y C 0.469 176.370 175.900 0.002 0.000 0.965 36 Y CA -0.744 57.372 58.100 0.027 0.000 1.208 36 Y CB 0.703 39.040 38.460 -0.206 0.000 1.132 36 Y HN -0.004 nan 8.280 nan 0.000 0.469 37 H N 2.706 121.159 119.070 -1.028 0.000 2.430 37 H HA 0.254 6.907 4.556 3.495 0.000 0.297 37 H C -0.855 173.851 175.328 -1.038 0.000 1.016 37 H CA 1.114 56.508 56.048 -1.091 0.000 1.294 37 H CB 0.760 29.639 29.762 -1.472 0.000 1.465 37 H HN 0.760 nan 8.280 nan 0.000 0.547 38 D N -2.310 117.471 120.400 -1.031 0.000 2.622 38 D HA 0.132 6.869 4.640 3.494 0.000 0.255 38 D C 0.018 176.173 176.300 -0.242 0.000 1.246 38 D CA -0.725 52.897 54.000 -0.631 0.000 0.795 38 D CB 0.440 41.063 40.800 -0.296 0.000 1.369 38 D HN 0.015 nan 8.370 nan 0.000 0.425 39 N N -0.311 118.451 118.700 0.102 0.000 2.021 39 N HA -0.221 6.616 4.740 3.494 0.000 0.198 39 N C 1.285 176.919 175.510 0.207 0.000 1.041 39 N CA 1.488 54.729 53.050 0.317 0.000 0.862 39 N CB -0.182 38.509 38.487 0.340 0.000 1.048 39 N HN 0.479 nan 8.380 nan 0.000 0.427 40 Q N 1.003 120.857 119.800 0.089 0.000 2.119 40 Q HA -0.120 6.316 4.340 3.494 0.000 0.201 40 Q C 2.096 178.112 176.000 0.027 0.000 0.972 40 Q CA 0.983 56.815 55.803 0.048 0.000 0.847 40 Q CB -0.654 28.096 28.738 0.021 0.000 0.903 40 Q HN 0.490 nan 8.270 nan 0.000 0.433 41 Q N 0.691 120.483 119.800 -0.013 0.000 2.084 41 Q HA -0.151 6.285 4.340 3.494 0.000 0.202 41 Q C 2.044 178.043 176.000 -0.002 0.000 0.978 41 Q CA 1.042 56.822 55.803 -0.038 0.000 0.844 41 Q CB -0.266 28.395 28.738 -0.127 0.000 0.898 41 Q HN 0.361 nan 8.270 nan 0.000 0.426 42 L N 0.685 121.922 121.223 0.024 0.000 2.017 42 L HA -0.147 6.289 4.340 3.494 0.000 0.208 42 L C 2.408 179.336 176.870 0.096 0.000 1.073 42 L CA 1.538 56.426 54.840 0.081 0.000 0.745 42 L CB -0.744 41.415 42.059 0.167 0.000 0.894 42 L HN 0.261 nan 8.230 nan 0.000 0.432 43 L N -0.630 120.660 121.223 0.112 0.000 2.017 43 L HA -0.213 6.223 4.340 3.494 0.000 0.208 43 L C 2.667 179.560 176.870 0.039 0.000 1.073 43 L CA 1.368 56.248 54.840 0.067 0.000 0.745 43 L CB -0.820 41.257 42.059 0.030 0.000 0.894 43 L HN 0.406 nan 8.230 nan 0.000 0.432 44 A N -0.328 122.512 122.820 0.033 0.000 1.902 44 A HA -0.237 6.179 4.320 3.494 0.000 0.217 44 A C 2.177 179.781 177.584 0.033 0.000 1.181 44 A CA 1.874 53.925 52.037 0.024 0.000 0.623 44 A CB -0.683 18.327 19.000 0.018 0.000 0.818 44 A HN 0.357 nan 8.150 nan 0.000 0.443 45 L N 0.136 121.387 121.223 0.047 0.000 2.072 45 L HA -0.090 6.346 4.340 3.494 0.000 0.205 45 L C 1.714 178.618 176.870 0.058 0.000 1.079 45 L CA 2.174 57.050 54.840 0.060 0.000 0.752 45 L CB -0.731 41.379 42.059 0.086 0.000 0.906 45 L HN 0.292 nan 8.230 nan 0.000 0.436 46 N N -0.021 118.714 118.700 0.059 0.000 2.188 46 N HA -0.181 6.656 4.740 3.494 0.000 0.184 46 N C 1.800 177.328 175.510 0.029 0.000 1.018 46 N CA 1.055 54.136 53.050 0.052 0.000 0.858 46 N CB -0.262 38.261 38.487 0.060 0.000 0.989 46 N HN 0.395 nan 8.380 nan 0.000 0.426 47 K N 0.771 121.185 120.400 0.023 0.000 2.097 47 K HA 0.026 6.442 4.320 3.494 0.000 0.206 47 K C 1.746 178.354 176.600 0.013 0.000 1.049 47 K CA 1.036 57.329 56.287 0.011 0.000 0.933 47 K CB -0.027 32.477 32.500 0.007 0.000 0.717 47 K HN 0.113 nan 8.250 nan 0.000 0.442 48 A N 1.072 123.905 122.820 0.020 0.000 1.969 48 A HA -0.086 6.330 4.320 3.494 0.000 0.218 48 A C 2.031 179.627 177.584 0.021 0.000 1.169 48 A CA 0.947 52.996 52.037 0.021 0.000 0.635 48 A CB -0.346 18.670 19.000 0.027 0.000 0.810 48 A HN 0.244 nan 8.150 nan 0.000 0.445 49 I N -0.768 119.817 120.570 0.025 0.000 2.202 49 I HA -0.250 6.017 4.170 3.494 0.000 0.242 49 I C 2.730 178.851 176.117 0.007 0.000 1.091 49 I CA 1.221 62.534 61.300 0.022 0.000 1.368 49 I CB -0.274 37.744 38.000 0.030 0.000 1.058 49 I HN 0.299 nan 8.210 nan 0.000 0.410 50 R N 0.081 120.582 120.500 0.003 0.000 2.092 50 R HA -0.177 6.259 4.340 3.494 0.000 0.231 50 R C 2.235 178.531 176.300 -0.006 0.000 1.119 50 R CA 1.054 57.150 56.100 -0.007 0.000 0.970 50 R CB -0.359 29.935 30.300 -0.010 0.000 0.864 50 R HN 0.476 nan 8.270 nan 0.000 0.440 51 Q N 0.530 120.330 119.800 -0.001 0.000 2.046 51 Q HA -0.104 6.332 4.340 3.494 0.000 0.200 51 Q C 2.056 178.056 176.000 0.001 0.000 0.975 51 Q CA 1.621 57.424 55.803 -0.001 0.000 0.836 51 Q CB -0.049 28.690 28.738 0.003 0.000 0.896 51 Q HN 0.368 nan 8.270 nan 0.000 0.428 52 A N 0.115 122.938 122.820 0.005 0.000 2.067 52 A HA -0.032 6.384 4.320 3.494 0.000 0.219 52 A C 2.017 179.603 177.584 0.004 0.000 1.158 52 A CA 1.420 53.462 52.037 0.007 0.000 0.661 52 A CB -0.443 18.565 19.000 0.014 0.000 0.801 52 A HN 0.479 nan 8.150 nan 0.000 0.452 53 A N -1.411 121.407 122.820 -0.003 0.000 2.081 53 A HA 0.464 6.881 4.320 3.494 0.000 0.214 53 A C 1.655 179.231 177.584 -0.013 0.000 1.158 53 A CA 1.163 53.195 52.037 -0.009 0.000 0.724 53 A CB -0.725 18.263 19.000 -0.020 0.000 0.826 53 A HN 1.906 nan 8.150 nan 0.000 0.463 54 A N -0.586 122.227 122.820 -0.011 0.000 2.748 54 A HA -0.173 6.243 4.320 3.494 0.000 0.297 54 A C 0.490 178.064 177.584 -0.016 0.000 1.508 54 A CA 1.703 53.732 52.037 -0.012 0.000 0.799 54 A CB -2.000 16.993 19.000 -0.011 0.000 1.011 54 A HN 1.599 nan 8.150 nan 0.000 0.500 55 R N -3.029 117.459 120.500 -0.019 0.000 2.753 55 R HA 0.558 6.994 4.340 3.494 0.000 0.272 55 R C -3.488 172.796 176.300 -0.027 0.000 1.034 55 R CA -1.313 54.774 56.100 -0.022 0.000 0.869 55 R CB -0.115 30.170 30.300 -0.024 0.000 1.264 55 R HN 0.043 nan 8.270 nan 0.000 0.481 56 P HA 0.174 nan 4.420 nan 0.000 0.265 56 P C -0.719 176.552 177.300 -0.049 0.000 1.187 56 P CA -0.078 63.003 63.100 -0.031 0.000 0.766 56 P CB 0.468 32.154 31.700 -0.024 0.000 0.820 57 I N 1.518 122.051 120.570 -0.062 0.000 2.918 57 I HA 0.310 6.576 4.170 3.494 0.000 0.301 57 I C -1.451 174.593 176.117 -0.121 0.000 1.312 57 I CA -1.275 59.961 61.300 -0.107 0.000 1.007 57 I CB 1.717 39.656 38.000 -0.102 0.000 1.281 57 I HN 0.090 nan 8.210 nan 0.000 0.440 58 L N 6.444 127.531 121.223 -0.226 0.000 2.312 58 L HA 0.500 6.936 4.340 3.494 0.000 0.281 58 L C -0.633 176.145 176.870 -0.154 0.000 1.070 58 L CA -0.534 54.193 54.840 -0.189 0.000 0.805 58 L CB 1.317 43.224 42.059 -0.255 0.000 1.174 58 L HN 0.370 nan 8.230 nan 0.000 0.434 59 I N 2.416 122.996 120.570 0.015 0.000 2.382 59 I HA 0.460 6.726 4.170 3.494 0.000 0.285 59 I C 0.374 176.576 176.117 0.143 0.000 1.007 59 I CA -0.250 61.105 61.300 0.090 0.000 1.142 59 I CB 1.577 39.613 38.000 0.060 0.000 1.289 59 I HN 0.637 nan 8.210 nan 0.000 0.453 60 G N 4.502 113.463 108.800 0.269 0.000 2.511 60 G HA2 0.731 6.787 3.960 3.494 0.000 0.318 60 G HA3 0.731 6.787 3.960 3.494 0.000 0.318 60 G C -1.512 173.298 174.900 -0.151 0.000 1.210 60 G CA -0.657 44.395 45.100 -0.081 0.000 0.969 60 G HN 0.393 nan 8.290 nan 0.000 0.484 61 V N -0.458 119.226 119.914 -0.384 0.000 3.204 61 V HA 0.423 6.640 4.120 3.494 0.000 0.298 61 V C -1.612 174.339 176.094 -0.238 0.000 1.328 61 V CA -0.971 61.137 62.300 -0.320 0.000 1.035 61 V CB 2.500 34.027 31.823 -0.494 0.000 1.095 61 V HN 0.711 nan 8.190 nan 0.000 0.442 62 D N 4.094 124.383 120.400 -0.185 0.000 2.483 62 D HA 0.254 6.990 4.640 3.494 0.000 0.220 62 D C -0.393 175.783 176.300 -0.208 0.000 1.173 62 D CA 0.364 54.308 54.000 -0.094 0.000 0.964 62 D CB 1.277 42.033 40.800 -0.073 0.000 1.046 62 D HN 0.518 nan 8.370 nan 0.000 0.517 63 Q N 1.551 121.233 119.800 -0.195 0.000 2.700 63 Q HA 0.148 6.584 4.340 3.494 0.000 0.249 63 Q C 0.266 176.235 176.000 -0.051 0.000 1.033 63 Q CA -0.209 55.475 55.803 -0.199 0.000 0.804 63 Q CB 0.609 29.188 28.738 -0.265 0.000 1.164 63 Q HN 0.228 nan 8.270 nan 0.000 0.500 64 E N 1.435 121.600 120.200 -0.058 0.000 2.307 64 E HA 0.299 6.745 4.350 3.494 0.000 0.195 64 E C 0.224 176.800 176.600 -0.039 0.000 0.975 64 E CA 0.372 56.742 56.400 -0.050 0.000 0.878 64 E CB 0.636 30.263 29.700 -0.121 0.000 0.845 64 E HN 0.746 nan 8.360 nan 0.000 0.488 65 G N -0.105 108.666 108.800 -0.048 0.000 2.650 65 G HA2 0.149 6.205 3.960 3.494 0.000 0.686 65 G HA3 0.149 6.205 3.960 3.494 0.000 0.686 65 G C 0.411 175.218 174.900 -0.155 0.000 1.205 65 G CA -0.702 44.364 45.100 -0.058 0.000 0.781 65 G HN 0.587 nan 8.290 nan 0.000 0.648 66 G N 0.775 109.469 108.800 -0.176 0.000 2.536 66 G HA2 -0.228 5.828 3.960 3.494 0.000 0.277 66 G HA3 -0.228 5.828 3.960 3.494 0.000 0.277 66 G C 1.152 175.956 174.900 -0.161 0.000 1.155 66 G CA 1.075 46.036 45.100 -0.232 0.000 0.960 66 G HN 1.563 nan 8.290 nan 0.000 0.544 67 R N -0.259 120.145 120.500 -0.159 0.000 2.280 67 R HA 0.314 6.750 4.340 3.494 0.000 0.207 67 R C 0.326 176.572 176.300 -0.089 0.000 1.043 67 R CA 1.017 57.051 56.100 -0.110 0.000 1.006 67 R CB 0.141 30.379 30.300 -0.103 0.000 0.885 67 R HN 0.280 nan 8.270 nan 0.000 0.467 68 V N 1.201 121.053 119.914 -0.104 0.000 2.380 68 V HA 0.229 6.445 4.120 3.494 0.000 0.272 68 V C -0.793 175.230 176.094 -0.117 0.000 1.011 68 V CA -0.607 61.637 62.300 -0.093 0.000 0.826 68 V CB 1.226 33.000 31.823 -0.081 0.000 1.040 68 V HN 0.093 nan 8.190 nan 0.000 0.441 69 Q N 3.435 123.161 119.800 -0.124 0.000 2.444 69 Q HA 0.405 6.841 4.340 3.494 0.000 0.251 69 Q C 0.596 176.476 176.000 -0.201 0.000 0.939 69 Q CA -0.722 54.977 55.803 -0.174 0.000 0.740 69 Q CB 1.356 30.021 28.738 -0.122 0.000 1.308 69 Q HN 0.547 nan 8.270 nan 0.000 0.461 70 R N 2.081 122.374 120.500 -0.345 0.000 2.081 70 R HA 0.008 6.444 4.340 3.494 0.000 0.235 70 R C 0.099 176.323 176.300 -0.126 0.000 1.131 70 R CA 1.209 57.135 56.100 -0.289 0.000 0.960 70 R CB -0.044 29.906 30.300 -0.582 0.000 0.856 70 R HN 0.471 nan 8.270 nan 0.000 0.436 71 F N 0.895 120.513 119.950 -0.554 0.000 2.308 71 F HA 0.397 6.971 4.527 3.411 0.000 0.370 71 F C 1.393 176.756 175.800 -0.728 0.000 1.100 71 F CA -0.876 56.500 58.000 -1.040 0.000 1.108 71 F CB 1.191 39.042 39.000 -1.914 0.000 1.293 71 F HN -0.179 nan 8.300 nan 0.000 0.478 72 R N 0.226 120.653 120.500 -0.122 0.000 2.144 72 R HA 0.086 6.522 4.340 3.494 0.000 0.195 72 R C 0.070 176.488 176.300 0.197 0.000 1.077 72 R CA -0.212 55.914 56.100 0.042 0.000 1.120 72 R CB 0.139 30.473 30.300 0.056 0.000 1.060 72 R HN 0.363 nan 8.270 nan 0.000 0.520 73 E N 1.193 121.545 120.200 0.253 0.000 2.415 73 E HA 0.069 6.515 4.350 3.494 0.000 0.260 73 E C 0.686 177.539 176.600 0.420 0.000 1.016 73 E CA 0.866 57.434 56.400 0.280 0.000 0.924 73 E CB 0.817 30.635 29.700 0.197 0.000 0.961 73 E HN 0.630 nan 8.360 nan 0.000 0.459 74 G N 2.830 111.836 108.800 0.343 0.000 2.157 74 G HA2 -0.276 5.780 3.960 3.494 0.000 0.248 74 G HA3 -0.276 5.780 3.960 3.494 0.000 0.248 74 G C -0.121 174.986 174.900 0.344 0.000 0.979 74 G CA -0.095 45.215 45.100 0.350 0.000 0.650 74 G HN 0.366 nan 8.290 nan 0.000 0.529 75 F N 0.670 120.728 119.950 0.180 0.000 2.618 75 F HA 0.745 4.175 4.527 -1.829 0.000 0.332 75 F C 0.828 176.750 175.800 0.204 0.000 1.061 75 F CA -0.771 57.327 58.000 0.162 0.000 0.974 75 F CB 1.864 40.872 39.000 0.013 0.000 1.310 75 F HN -0.028 nan 8.300 nan 0.000 0.491 76 S N 1.123 117.054 115.700 0.386 0.000 2.528 76 S HA 0.312 6.878 4.470 3.494 0.000 0.277 76 S C -0.202 174.526 174.600 0.214 0.000 1.297 76 S CA -0.396 57.957 58.200 0.254 0.000 1.052 76 S CB 0.479 63.792 63.200 0.187 0.000 0.917 76 S HN 0.382 nan 8.310 nan 0.000 0.492 77 R N 3.015 123.601 120.500 0.144 0.000 2.347 77 R HA 0.269 6.705 4.340 3.494 0.000 0.304 77 R C -0.701 175.651 176.300 0.085 0.000 1.072 77 R CA -0.174 55.985 56.100 0.098 0.000 0.980 77 R CB -0.198 30.144 30.300 0.070 0.000 0.986 77 R HN 0.417 nan 8.270 nan 0.000 0.448 78 I N 7.723 128.337 120.570 0.073 0.000 2.377 78 I HA 0.382 6.648 4.170 3.494 0.000 0.293 78 I C -2.007 174.102 176.117 -0.012 0.000 0.987 78 I CA -2.815 58.542 61.300 0.095 0.000 1.185 78 I CB 1.432 39.527 38.000 0.158 0.000 1.341 78 I HN 0.537 nan 8.210 nan 0.000 0.455 79 P HA 0.297 nan 4.420 nan 0.000 0.276 79 P C -2.742 174.268 177.300 -0.483 0.000 1.252 79 P CA -1.866 61.043 63.100 -0.318 0.000 0.802 79 P CB -0.419 31.097 31.700 -0.307 0.000 1.035 80 P HA -0.057 nan 4.420 nan 0.000 0.262 80 P C 0.906 177.805 177.300 -0.667 0.000 1.182 80 P CA 0.607 63.304 63.100 -0.671 0.000 0.761 80 P CB -0.065 31.150 31.700 -0.809 0.000 0.795 81 A N 3.920 126.389 122.820 -0.584 0.000 2.054 81 A HA -0.302 6.114 4.320 3.494 0.000 0.223 81 A C 2.148 179.410 177.584 -0.537 0.000 1.169 81 A CA 1.996 53.582 52.037 -0.752 0.000 0.655 81 A CB -1.150 17.043 19.000 -1.344 0.000 0.812 81 A HN 0.684 nan 8.150 nan 0.000 0.462 82 Q N -1.914 117.645 119.800 -0.403 0.000 2.119 82 Q HA -0.206 6.230 4.340 3.494 0.000 0.201 82 Q C 1.728 177.651 176.000 -0.128 0.000 0.972 82 Q CA 1.554 57.238 55.803 -0.199 0.000 0.847 82 Q CB -0.248 28.323 28.738 -0.278 0.000 0.903 82 Q HN 0.709 nan 8.270 nan 0.000 0.433 83 Y N -0.022 119.990 120.300 -0.480 0.000 2.165 83 Y HA -0.260 6.389 4.550 3.498 0.000 0.286 83 Y C 1.962 177.682 175.900 -0.300 0.000 1.155 83 Y CA 0.940 58.761 58.100 -0.466 0.000 1.164 83 Y CB -1.220 37.043 38.460 -0.328 0.000 0.978 83 Y HN 0.243 nan 8.280 nan 0.000 0.513 84 Y N -0.460 119.913 120.300 0.123 0.000 2.062 84 Y HA -0.341 6.302 4.550 3.488 0.000 0.276 84 Y C 2.599 178.427 175.900 -0.120 0.000 1.189 84 Y CA 1.306 59.457 58.100 0.085 0.000 1.130 84 Y CB -0.907 37.661 38.460 0.179 0.000 0.959 84 Y HN 0.070 nan 8.280 nan 0.000 0.499 85 A N -0.023 122.653 122.820 -0.240 0.000 2.209 85 A HA -0.070 6.346 4.320 3.494 0.000 0.212 85 A C 1.989 179.494 177.584 -0.132 0.000 1.158 85 A CA 0.807 52.536 52.037 -0.514 0.000 0.742 85 A CB -0.458 18.193 19.000 -0.583 0.000 0.790 85 A HN 0.471 nan 8.150 nan 0.000 0.472 86 R N -0.457 119.957 120.500 -0.144 0.000 2.223 86 R HA 0.283 6.719 4.340 3.494 0.000 0.198 86 R C 0.975 177.347 176.300 0.120 0.000 0.984 86 R CA 0.463 56.455 56.100 -0.180 0.000 1.018 86 R CB -0.086 29.771 30.300 -0.738 0.000 0.945 86 R HN 0.416 nan 8.270 nan 0.000 0.479 87 A N 1.618 124.578 122.820 0.233 0.000 2.332 87 A HA 0.091 6.507 4.320 3.494 0.000 0.258 87 A C 0.289 177.977 177.584 0.174 0.000 1.087 87 A CA -0.429 51.770 52.037 0.269 0.000 0.802 87 A CB 0.396 19.551 19.000 0.259 0.000 1.042 87 A HN 0.243 nan 8.150 nan 0.000 0.489 88 E N 0.524 120.806 120.200 0.136 0.000 2.494 88 E HA 0.007 6.454 4.350 3.494 0.000 0.193 88 E C 0.366 177.035 176.600 0.115 0.000 1.074 88 E CA 0.494 56.962 56.400 0.112 0.000 0.867 88 E CB -0.070 29.678 29.700 0.080 0.000 0.924 88 E HN 0.516 nan 8.360 nan 0.000 0.502 89 N N 0.198 118.979 118.700 0.135 0.000 2.234 89 N HA 0.133 6.969 4.740 3.494 0.000 0.227 89 N C 1.290 176.907 175.510 0.178 0.000 1.151 89 N CA 0.407 53.534 53.050 0.129 0.000 0.865 89 N CB 0.325 38.877 38.487 0.109 0.000 1.066 89 N HN 0.213 nan 8.380 nan 0.000 0.515 90 G N 0.072 109.015 108.800 0.239 0.000 2.491 90 G HA2 -0.239 5.817 3.960 3.494 0.000 0.218 90 G HA3 -0.239 5.817 3.960 3.494 0.000 0.218 90 G C 1.452 176.588 174.900 0.394 0.000 1.180 90 G CA 1.263 46.564 45.100 0.335 0.000 0.774 90 G HN 0.201 nan 8.290 nan 0.000 0.562 91 V N 0.791 120.888 119.914 0.305 0.000 2.287 91 V HA -0.207 6.009 4.120 3.494 0.000 0.248 91 V C 2.602 178.747 176.094 0.086 0.000 1.053 91 V CA 2.422 64.808 62.300 0.143 0.000 1.027 91 V CB -0.529 31.299 31.823 0.010 0.000 0.646 91 V HN 0.618 nan 8.190 nan 0.000 0.447 92 E N -0.106 120.142 120.200 0.079 0.000 2.085 92 E HA -0.218 6.228 4.350 3.494 0.000 0.194 92 E C 2.151 178.781 176.600 0.050 0.000 0.994 92 E CA 1.424 57.849 56.400 0.042 0.000 0.801 92 E CB -0.110 29.614 29.700 0.040 0.000 0.743 92 E HN 0.570 nan 8.360 nan 0.000 0.453 93 L N -0.176 121.116 121.223 0.115 0.000 2.240 93 L HA 0.019 6.456 4.340 3.494 0.000 0.211 93 L C 2.535 179.414 176.870 0.015 0.000 1.106 93 L CA 0.613 55.548 54.840 0.158 0.000 0.793 93 L CB -0.333 41.913 42.059 0.312 0.000 0.927 93 L HN 0.212 nan 8.230 nan 0.000 0.446 94 A N -0.273 122.459 122.820 -0.145 0.000 1.898 94 A HA -0.198 6.219 4.320 3.494 0.000 0.216 94 A C 2.293 179.717 177.584 -0.267 0.000 1.181 94 A CA 1.311 52.977 52.037 -0.618 0.000 0.620 94 A CB -0.361 18.522 19.000 -0.195 0.000 0.819 94 A HN 0.313 nan 8.150 nan 0.000 0.442 95 E N 0.190 120.320 120.200 -0.116 0.000 2.051 95 E HA -0.236 6.210 4.350 3.494 0.000 0.192 95 E C 2.135 178.701 176.600 -0.056 0.000 0.991 95 E CA 1.641 57.987 56.400 -0.089 0.000 0.799 95 E CB -0.276 29.390 29.700 -0.057 0.000 0.748 95 E HN 0.758 nan 8.360 nan 0.000 0.449 96 Q N -0.591 119.196 119.800 -0.022 0.000 2.084 96 Q HA -0.130 6.307 4.340 3.494 0.000 0.202 96 Q C 2.184 178.260 176.000 0.127 0.000 0.978 96 Q CA 1.332 57.168 55.803 0.055 0.000 0.844 96 Q CB -0.352 28.413 28.738 0.046 0.000 0.898 96 Q HN 0.359 nan 8.270 nan 0.000 0.426 97 G N 0.465 109.311 108.800 0.076 0.000 2.459 97 G HA2 -0.261 5.795 3.960 3.494 0.000 0.217 97 G HA3 -0.261 5.795 3.960 3.494 0.000 0.217 97 G C 1.355 176.232 174.900 -0.040 0.000 1.183 97 G CA 0.872 46.093 45.100 0.201 0.000 0.776 97 G HN 0.490 nan 8.290 nan 0.000 0.552 98 G N -0.467 107.961 108.800 -0.619 0.000 2.432 98 G HA2 -0.205 5.851 3.960 3.494 0.000 0.219 98 G HA3 -0.205 5.851 3.960 3.494 0.000 0.219 98 G C 1.601 176.239 174.900 -0.437 0.000 1.135 98 G CA 0.910 45.171 45.100 -1.398 0.000 0.767 98 G HN 0.513 nan 8.290 nan 0.000 0.550 99 W N 0.541 121.661 121.300 -0.299 0.000 2.409 99 W HA 0.130 6.905 4.660 3.526 0.000 0.299 99 W C 2.131 178.642 176.519 -0.014 0.000 1.203 99 W CA 0.872 58.144 57.345 -0.120 0.000 1.298 99 W CB -0.203 29.214 29.460 -0.071 0.000 1.127 99 W HN 0.126 nan 8.180 nan 0.000 0.528 100 L N 1.099 122.473 121.223 0.250 0.000 2.027 100 L HA -0.193 6.243 4.340 3.494 0.000 0.206 100 L C 2.523 179.418 176.870 0.042 0.000 1.074 100 L CA 2.405 57.340 54.840 0.158 0.000 0.745 100 L CB -1.176 41.038 42.059 0.259 0.000 0.898 100 L HN 0.168 nan 8.230 nan 0.000 0.433 101 M N -0.320 119.314 119.600 0.056 0.000 2.065 101 M HA -0.219 6.357 4.480 3.494 0.000 0.259 101 M C 2.276 178.581 176.300 0.009 0.000 1.071 101 M CA 2.463 57.811 55.300 0.079 0.000 1.109 101 M CB -0.956 31.729 32.600 0.142 0.000 1.313 101 M HN 0.374 nan 8.290 nan 0.000 0.408 102 A N 0.283 123.053 122.820 -0.084 0.000 1.883 102 A HA -0.094 6.322 4.320 3.494 0.000 0.217 102 A C 2.425 179.941 177.584 -0.113 0.000 1.186 102 A CA 2.847 54.823 52.037 -0.102 0.000 0.624 102 A CB -1.408 17.509 19.000 -0.138 0.000 0.822 102 A HN 0.720 nan 8.150 nan 0.000 0.444 103 A N -0.331 122.330 122.820 -0.265 0.000 1.908 103 A HA -0.224 6.192 4.320 3.494 0.000 0.218 103 A C 1.941 179.561 177.584 0.060 0.000 1.181 103 A CA 1.802 53.721 52.037 -0.197 0.000 0.627 103 A CB -0.561 17.965 19.000 -0.790 0.000 0.818 103 A HN 0.674 nan 8.150 nan 0.000 0.445 104 E N -0.388 119.841 120.200 0.048 0.000 2.158 104 E HA -0.032 6.414 4.350 3.494 0.000 0.191 104 E C 1.941 178.636 176.600 0.158 0.000 0.982 104 E CA 0.605 57.035 56.400 0.050 0.000 0.823 104 E CB -0.210 29.526 29.700 0.059 0.000 0.766 104 E HN 0.626 nan 8.360 nan 0.000 0.468 105 L N 0.737 122.060 121.223 0.166 0.000 2.056 105 L HA -0.166 6.270 4.340 3.494 0.000 0.207 105 L C 2.460 179.374 176.870 0.074 0.000 1.078 105 L CA 1.000 55.943 54.840 0.172 0.000 0.749 105 L CB -0.319 41.776 42.059 0.060 0.000 0.901 105 L HN 0.164 nan 8.230 nan 0.000 0.433 106 I N -0.015 120.523 120.570 -0.054 0.000 2.315 106 I HA -0.242 6.024 4.170 3.494 0.000 0.248 106 I C 2.675 178.570 176.117 -0.370 0.000 1.117 106 I CA 1.027 62.181 61.300 -0.243 0.000 1.404 106 I CB -0.349 37.436 38.000 -0.359 0.000 1.071 106 I HN 0.186 nan 8.210 nan 0.000 0.419 107 A N -0.285 122.367 122.820 -0.281 0.000 2.125 107 A HA -0.203 6.213 4.320 3.494 0.000 0.219 107 A C 1.388 178.766 177.584 -0.342 0.000 1.156 107 A CA 1.485 53.349 52.037 -0.289 0.000 0.671 107 A CB -0.830 18.105 19.000 -0.109 0.000 0.794 107 A HN 0.529 nan 8.150 nan 0.000 0.459 108 H N -2.038 116.937 119.070 -0.158 0.000 2.528 108 H HA 0.277 7.915 4.556 5.136 0.000 0.282 108 H C -0.136 175.170 175.328 -0.035 0.000 1.097 108 H CA 0.184 56.192 56.048 -0.067 0.000 1.121 108 H CB 0.479 30.261 29.762 0.034 0.000 1.590 108 H HN 0.375 nan 8.280 nan 0.000 0.553 109 D N -0.082 120.313 120.400 -0.009 0.000 3.051 109 D HA -0.153 6.583 4.640 3.494 0.000 0.218 109 D C -0.896 175.412 176.300 0.014 0.000 1.129 109 D CA 0.302 54.285 54.000 -0.027 0.000 0.868 109 D CB -1.278 39.513 40.800 -0.014 0.000 1.100 109 D HN 0.152 nan 8.370 nan 0.000 0.429 110 V N 0.874 120.808 119.914 0.032 0.000 2.481 110 V HA 0.262 6.478 4.120 3.494 0.000 0.286 110 V C 1.459 177.543 176.094 -0.016 0.000 1.042 110 V CA -0.444 61.878 62.300 0.035 0.000 0.928 110 V CB 1.798 33.670 31.823 0.083 0.000 0.986 110 V HN 0.042 nan 8.190 nan 0.000 0.462 111 D N 2.810 123.203 120.400 -0.012 0.000 2.110 111 D HA 0.044 6.780 4.640 3.494 0.000 0.202 111 D C 0.198 176.474 176.300 -0.040 0.000 0.975 111 D CA 1.431 55.420 54.000 -0.018 0.000 0.839 111 D CB 0.450 41.261 40.800 0.018 0.000 0.996 111 D HN 0.469 nan 8.370 nan 0.000 0.464 112 L N -2.875 118.296 121.223 -0.087 0.000 2.465 112 L HA 0.543 6.979 4.340 3.494 0.000 0.257 112 L C -0.676 175.998 176.870 -0.327 0.000 0.988 112 L CA -0.917 53.821 54.840 -0.169 0.000 0.827 112 L CB 2.244 44.209 42.059 -0.155 0.000 1.397 112 L HN -0.358 nan 8.230 nan 0.000 0.410 113 S N 0.724 116.258 115.700 -0.277 0.000 2.509 113 S HA 0.715 7.281 4.470 3.494 0.000 0.297 113 S C -0.757 173.651 174.600 -0.320 0.000 1.118 113 S CA -0.449 57.569 58.200 -0.303 0.000 1.074 113 S CB 0.291 63.425 63.200 -0.110 0.000 1.038 113 S HN 0.458 nan 8.310 nan 0.000 0.498 114 F N 3.917 123.787 119.950 -0.134 0.000 2.541 114 F HA 0.533 7.161 4.527 3.500 0.000 0.347 114 F C 0.834 176.591 175.800 -0.072 0.000 1.242 114 F CA 0.104 58.021 58.000 -0.139 0.000 1.123 114 F CB 0.059 38.903 39.000 -0.260 0.000 1.354 114 F HN 0.685 nan 8.300 nan 0.000 0.621 115 A N 4.508 127.401 122.820 0.122 0.000 2.597 115 A HA 0.745 7.161 4.320 3.494 0.000 0.292 115 A C -3.097 174.589 177.584 0.170 0.000 1.057 115 A CA -1.386 50.725 52.037 0.123 0.000 0.674 115 A CB 1.809 20.898 19.000 0.149 0.000 1.278 115 A HN 0.199 nan 8.150 nan 0.000 0.416 116 P HA 0.506 nan 4.420 nan 0.000 0.287 116 P C -0.565 176.778 177.300 0.073 0.000 1.279 116 P CA -0.448 62.736 63.100 0.141 0.000 0.867 116 P CB 1.527 33.352 31.700 0.208 0.000 1.127 117 V N 3.393 123.335 119.914 0.046 0.000 2.450 117 V HA -0.033 6.183 4.120 3.494 0.000 0.281 117 V C 1.583 177.743 176.094 0.111 0.000 1.019 117 V CA 0.669 62.972 62.300 0.005 0.000 1.062 117 V CB -0.459 31.340 31.823 -0.040 0.000 0.979 117 V HN 0.427 nan 8.190 nan 0.000 0.477 118 L N 3.474 124.690 121.223 -0.013 0.000 2.769 118 L HA 0.272 6.708 4.340 3.494 0.000 0.240 118 L C 0.478 177.258 176.870 -0.151 0.000 1.163 118 L CA -0.191 54.533 54.840 -0.193 0.000 0.962 118 L CB 0.041 41.703 42.059 -0.661 0.000 1.258 118 L HN 0.607 nan 8.230 nan 0.000 0.513 119 D N 1.405 121.849 120.400 0.074 0.000 2.399 119 D HA 0.108 6.845 4.640 3.494 0.000 0.241 119 D C -0.162 176.173 176.300 0.057 0.000 1.133 119 D CA 0.451 54.538 54.000 0.143 0.000 0.890 119 D CB 1.613 42.549 40.800 0.227 0.000 1.201 119 D HN 0.017 nan 8.370 nan 0.000 0.432 120 M N 1.070 120.688 119.600 0.030 0.000 2.205 120 M HA 0.450 7.026 4.480 3.494 0.000 0.344 120 M C -0.075 176.147 176.300 -0.131 0.000 1.085 120 M CA 0.200 55.466 55.300 -0.056 0.000 1.001 120 M CB 1.136 33.710 32.600 -0.044 0.000 1.626 120 M HN 0.609 nan 8.290 nan 0.000 0.442 121 G N 3.216 111.809 108.800 -0.346 0.000 2.555 121 G HA2 -0.133 5.923 3.960 3.494 0.000 0.686 121 G HA3 -0.133 5.923 3.960 3.494 0.000 0.686 121 G C -0.782 173.837 174.900 -0.469 0.000 1.275 121 G CA -0.669 44.124 45.100 -0.511 0.000 0.871 121 G HN 0.763 nan 8.290 nan 0.000 0.603 122 F N 0.378 120.331 119.950 0.004 0.000 2.706 122 F HA 0.445 7.068 4.527 3.493 0.000 0.313 122 F C 2.382 178.179 175.800 -0.004 0.000 1.096 122 F CA 0.534 58.529 58.000 -0.009 0.000 1.219 122 F CB 0.650 39.638 39.000 -0.021 0.000 1.051 122 F HN 0.679 nan 8.300 nan 0.000 0.568 123 A N -0.471 122.413 122.820 0.106 0.000 2.066 123 A HA -0.120 6.296 4.320 3.494 0.000 0.218 123 A C 1.144 178.762 177.584 0.057 0.000 1.157 123 A CA 0.447 52.527 52.037 0.071 0.000 0.670 123 A CB -0.931 18.089 19.000 0.034 0.000 0.804 123 A HN 0.430 nan 8.150 nan 0.000 0.453 124 C N 1.508 120.847 119.300 0.064 0.000 2.610 124 C HA 0.232 6.788 4.460 3.494 0.000 0.382 124 C C 1.964 176.986 174.990 0.054 0.000 1.287 124 C CA -0.369 58.688 59.018 0.066 0.000 1.640 124 C CB -1.156 26.652 27.740 0.114 0.000 2.335 124 C HN 0.667 nan 8.230 nan 0.000 0.577 125 K N 4.198 124.618 120.400 0.035 0.000 2.089 125 K HA -0.210 6.206 4.320 3.494 0.000 0.210 125 K C 1.878 178.479 176.600 0.001 0.000 1.048 125 K CA 2.194 58.492 56.287 0.018 0.000 0.926 125 K CB -0.168 32.338 32.500 0.010 0.000 0.714 125 K HN 0.868 nan 8.250 nan 0.000 0.448 126 A N 0.780 123.593 122.820 -0.012 0.000 2.016 126 A HA -0.038 6.378 4.320 3.494 0.000 0.217 126 A C 1.940 179.476 177.584 -0.080 0.000 1.162 126 A CA 0.779 52.779 52.037 -0.061 0.000 0.662 126 A CB -0.131 18.806 19.000 -0.105 0.000 0.812 126 A HN 0.239 nan 8.150 nan 0.000 0.450 127 I N -1.252 119.290 120.570 -0.047 0.000 2.368 127 I HA 0.144 6.410 4.170 3.494 0.000 0.238 127 I C 2.104 178.233 176.117 0.020 0.000 1.076 127 I CA 1.503 62.793 61.300 -0.017 0.000 1.397 127 I CB -2.226 35.795 38.000 0.036 0.000 1.141 127 I HN 0.433 nan 8.210 nan 0.000 0.430 128 G N 2.837 111.684 108.800 0.077 0.000 2.611 128 G HA2 -0.398 5.658 3.960 3.494 0.000 0.301 128 G HA3 -0.398 5.658 3.960 3.494 0.000 0.301 128 G C 0.493 175.443 174.900 0.084 0.000 1.233 128 G CA 0.751 45.903 45.100 0.086 0.000 0.993 128 G HN 0.570 nan 8.290 nan 0.000 0.553 129 N N 1.254 119.902 118.700 -0.087 0.000 2.421 129 N HA 0.122 6.958 4.740 3.494 0.000 0.201 129 N C 1.592 176.981 175.510 -0.201 0.000 1.198 129 N CA 0.852 53.776 53.050 -0.210 0.000 0.838 129 N CB 0.017 38.343 38.487 -0.268 0.000 1.011 129 N HN 0.691 nan 8.380 nan 0.000 0.463 130 R N -0.702 119.722 120.500 -0.128 0.000 2.275 130 R HA 0.263 6.699 4.340 3.494 0.000 0.199 130 R C 0.326 176.491 176.300 -0.224 0.000 0.989 130 R CA 0.365 56.352 56.100 -0.188 0.000 1.016 130 R CB 0.236 30.472 30.300 -0.106 0.000 0.918 130 R HN 0.282 nan 8.270 nan 0.000 0.473 131 A N -0.223 122.564 122.820 -0.056 0.000 2.293 131 A HA 0.318 6.735 4.320 3.494 0.000 0.302 131 A C 0.114 177.698 177.584 -0.000 0.000 1.119 131 A CA -0.468 51.575 52.037 0.012 0.000 0.823 131 A CB 0.285 19.373 19.000 0.146 0.000 1.097 131 A HN 0.176 nan 8.150 nan 0.000 0.491 132 F N 0.898 120.915 119.950 0.112 0.000 2.615 132 F HA 0.343 6.964 4.527 3.490 0.000 0.297 132 F C 1.535 177.441 175.800 0.177 0.000 1.124 132 F CA 1.350 59.430 58.000 0.132 0.000 1.451 132 F CB 0.331 39.403 39.000 0.120 0.000 1.103 132 F HN 0.780 nan 8.300 nan 0.000 0.569 133 G N -0.679 108.295 108.800 0.289 0.000 2.451 133 G HA2 0.241 6.297 3.960 3.494 0.000 0.292 133 G HA3 0.241 6.297 3.960 3.494 0.000 0.292 133 G C -0.503 174.251 174.900 -0.242 0.000 1.427 133 G CA -0.594 44.590 45.100 0.140 0.000 0.792 133 G HN 0.011 nan 8.290 nan 0.000 0.498 134 E N -0.850 119.178 120.200 -0.287 0.000 2.481 134 E HA 0.193 6.639 4.350 3.494 0.000 0.198 134 E C -0.352 176.152 176.600 -0.160 0.000 1.027 134 E CA 0.382 56.553 56.400 -0.382 0.000 0.900 134 E CB 0.462 29.961 29.700 -0.335 0.000 0.993 134 E HN 0.617 nan 8.360 nan 0.000 0.482 135 D N -2.958 117.398 120.400 -0.074 0.000 2.596 135 D HA 0.123 6.859 4.640 3.494 0.000 0.234 135 D C 0.759 177.053 176.300 -0.011 0.000 1.181 135 D CA -0.793 53.188 54.000 -0.032 0.000 0.856 135 D CB 1.329 42.124 40.800 -0.008 0.000 1.498 135 D HN -0.289 nan 8.370 nan 0.000 0.446 136 V N 0.196 120.104 119.914 -0.010 0.000 2.324 136 V HA -0.262 5.954 4.120 3.494 0.000 0.250 136 V C 2.118 178.207 176.094 -0.009 0.000 1.060 136 V CA 1.712 64.005 62.300 -0.012 0.000 1.042 136 V CB -0.644 31.175 31.823 -0.007 0.000 0.650 136 V HN 0.599 nan 8.190 nan 0.000 0.450 137 Q N 0.017 119.818 119.800 0.001 0.000 2.049 137 Q HA -0.115 6.321 4.340 3.494 0.000 0.198 137 Q C 2.451 178.459 176.000 0.013 0.000 0.971 137 Q CA 2.183 57.984 55.803 -0.004 0.000 0.833 137 Q CB -1.096 27.642 28.738 0.001 0.000 0.896 137 Q HN 0.732 nan 8.270 nan 0.000 0.434 138 T N 0.458 115.054 114.554 0.070 0.000 2.720 138 T HA -0.108 6.339 4.350 3.494 0.000 0.268 138 T C 2.026 176.859 174.700 0.221 0.000 1.037 138 T CA 1.487 63.700 62.100 0.189 0.000 1.144 138 T CB -0.428 68.560 68.868 0.200 0.000 0.864 138 T HN 0.025 nan 8.240 nan 0.000 0.444 139 V N 1.366 121.350 119.914 0.117 0.000 2.270 139 V HA -0.086 6.130 4.120 3.494 0.000 0.245 139 V C 2.558 178.635 176.094 -0.028 0.000 1.043 139 V CA 1.416 63.773 62.300 0.095 0.000 1.014 139 V CB -0.678 31.167 31.823 0.037 0.000 0.645 139 V HN 0.416 nan 8.190 nan 0.000 0.447 140 L N -0.257 120.929 121.223 -0.063 0.000 2.017 140 L HA -0.231 6.205 4.340 3.494 0.000 0.208 140 L C 2.606 179.389 176.870 -0.146 0.000 1.073 140 L CA 2.026 56.800 54.840 -0.109 0.000 0.745 140 L CB -0.613 41.397 42.059 -0.082 0.000 0.894 140 L HN 0.323 nan 8.230 nan 0.000 0.432 141 K N -0.489 119.815 120.400 -0.160 0.000 2.063 141 K HA -0.217 6.200 4.320 3.494 0.000 0.208 141 K C 1.898 178.271 176.600 -0.379 0.000 1.048 141 K CA 1.786 57.902 56.287 -0.285 0.000 0.928 141 K CB -0.020 32.256 32.500 -0.373 0.000 0.713 141 K HN 0.423 nan 8.250 nan 0.000 0.442 142 H N -1.422 117.584 119.070 -0.106 0.000 2.520 142 H HA 0.057 6.709 4.556 3.493 0.000 0.279 142 H C 2.154 177.178 175.328 -0.507 0.000 0.990 142 H CA 1.042 56.999 56.048 -0.150 0.000 1.288 142 H CB 0.521 30.335 29.762 0.088 0.000 1.446 142 H HN 0.277 nan 8.280 nan 0.000 0.538 143 S N -0.531 114.780 115.700 -0.647 0.000 2.446 143 S HA -0.071 6.495 4.470 3.494 0.000 0.225 143 S C 2.018 176.429 174.600 -0.316 0.000 1.016 143 S CA 0.748 58.426 58.200 -0.871 0.000 0.943 143 S CB -0.084 62.643 63.200 -0.788 0.000 0.786 143 S HN 0.183 nan 8.310 nan 0.000 0.508 144 S N 2.710 118.280 115.700 -0.218 0.000 2.370 144 S HA -0.005 6.561 4.470 3.494 0.000 0.226 144 S C 2.329 176.878 174.600 -0.086 0.000 1.033 144 S CA 1.203 59.331 58.200 -0.119 0.000 1.011 144 S CB -0.893 62.243 63.200 -0.107 0.000 0.852 144 S HN 0.790 nan 8.310 nan 0.000 0.457 145 A N 1.242 124.001 122.820 -0.101 0.000 1.845 145 A HA -0.090 6.326 4.320 3.494 0.000 0.215 145 A C 1.902 179.464 177.584 -0.037 0.000 1.195 145 A CA 1.549 53.548 52.037 -0.063 0.000 0.616 145 A CB -1.103 17.867 19.000 -0.049 0.000 0.832 145 A HN 0.447 nan 8.150 nan 0.000 0.443 146 F N 0.324 120.160 119.950 -0.191 0.000 2.091 146 F HA -0.223 6.397 4.527 3.488 0.000 0.299 146 F C 2.065 177.839 175.800 -0.044 0.000 1.103 146 F CA 1.925 59.858 58.000 -0.112 0.000 1.228 146 F CB -0.278 38.669 39.000 -0.089 0.000 0.984 146 F HN 0.161 nan 8.300 nan 0.000 0.477 147 L N -0.258 121.027 121.223 0.103 0.000 2.012 147 L HA -0.282 6.155 4.340 3.494 0.000 0.210 147 L C 2.656 179.529 176.870 0.005 0.000 1.073 147 L CA 1.667 56.542 54.840 0.059 0.000 0.748 147 L CB -0.577 41.500 42.059 0.029 0.000 0.891 147 L HN 0.036 nan 8.230 nan 0.000 0.431 148 R N -0.547 119.946 120.500 -0.012 0.000 2.120 148 R HA -0.132 6.304 4.340 3.494 0.000 0.234 148 R C 2.261 178.569 176.300 0.014 0.000 1.123 148 R CA 1.158 57.257 56.100 -0.003 0.000 0.975 148 R CB -0.648 29.643 30.300 -0.014 0.000 0.866 148 R HN 0.490 nan 8.270 nan 0.000 0.446 149 G N 0.963 109.751 108.800 -0.019 0.000 2.414 149 G HA2 -0.254 5.802 3.960 3.494 0.000 0.215 149 G HA3 -0.254 5.802 3.960 3.494 0.000 0.215 149 G C 1.445 176.380 174.900 0.058 0.000 1.188 149 G CA 0.544 45.681 45.100 0.061 0.000 0.783 149 G HN 0.120 nan 8.290 nan 0.000 0.537 150 M N 0.285 119.835 119.600 -0.083 0.000 2.088 150 M HA -0.138 6.438 4.480 3.494 0.000 0.256 150 M C 2.630 178.937 176.300 0.012 0.000 1.071 150 M CA 1.661 56.925 55.300 -0.061 0.000 1.097 150 M CB -0.315 32.262 32.600 -0.037 0.000 1.315 150 M HN 0.058 nan 8.290 nan 0.000 0.406 151 K N 0.031 120.452 120.400 0.033 0.000 2.148 151 K HA -0.023 6.394 4.320 3.494 0.000 0.204 151 K C 2.060 178.709 176.600 0.081 0.000 1.050 151 K CA 1.384 57.701 56.287 0.051 0.000 0.942 151 K CB -0.510 32.017 32.500 0.044 0.000 0.724 151 K HN 0.370 nan 8.250 nan 0.000 0.446 152 A N 1.403 124.296 122.820 0.121 0.000 1.940 152 A HA -0.134 6.282 4.320 3.494 0.000 0.219 152 A C 2.156 179.862 177.584 0.203 0.000 1.176 152 A CA 1.965 54.108 52.037 0.176 0.000 0.631 152 A CB -0.581 18.572 19.000 0.256 0.000 0.814 152 A HN 0.175 nan 8.150 nan 0.000 0.446 153 V N -3.878 116.138 119.914 0.171 0.000 3.649 153 V HA 0.525 6.741 4.120 3.494 0.000 0.275 153 V C 1.240 177.408 176.094 0.124 0.000 1.281 153 V CA 0.496 62.878 62.300 0.137 0.000 1.143 153 V CB -0.926 30.892 31.823 -0.008 0.000 0.892 153 V HN 1.534 nan 8.190 nan 0.000 0.441 154 G N 0.345 109.198 108.800 0.087 0.000 2.164 154 G HA2 -0.265 5.791 3.960 3.494 0.000 0.212 154 G HA3 -0.265 5.791 3.960 3.494 0.000 0.212 154 G C -0.223 174.699 174.900 0.037 0.000 1.031 154 G CA 0.309 45.448 45.100 0.065 0.000 0.730 154 G HN 0.654 nan 8.290 nan 0.000 0.501 155 M N 1.302 120.918 119.600 0.027 0.000 2.149 155 M HA 0.724 7.300 4.480 3.494 0.000 0.342 155 M C 0.728 177.045 176.300 0.029 0.000 1.068 155 M CA -0.290 55.017 55.300 0.012 0.000 0.991 155 M CB 1.098 33.690 32.600 -0.012 0.000 1.596 155 M HN 0.811 nan 8.290 nan 0.000 0.439 156 A N 3.378 126.221 122.820 0.038 0.000 2.531 156 A HA 0.383 6.799 4.320 3.494 0.000 0.236 156 A C 0.147 177.775 177.584 0.073 0.000 1.062 156 A CA 0.176 52.251 52.037 0.064 0.000 0.760 156 A CB -0.218 18.834 19.000 0.086 0.000 0.995 156 A HN 0.829 nan 8.150 nan 0.000 0.501 157 T N -0.612 114.002 114.554 0.099 0.000 2.888 157 T HA 0.721 7.167 4.350 3.494 0.000 0.284 157 T C -0.369 174.427 174.700 0.160 0.000 1.017 157 T CA -0.559 61.611 62.100 0.116 0.000 1.022 157 T CB 1.585 70.517 68.868 0.106 0.000 1.013 157 T HN 0.538 nan 8.240 nan 0.000 0.465 158 T N 1.710 116.367 114.554 0.172 0.000 2.985 158 T HA 0.565 7.012 4.350 3.494 0.000 0.315 158 T C 0.395 175.188 174.700 0.155 0.000 1.001 158 T CA -0.843 61.392 62.100 0.225 0.000 1.016 158 T CB 0.913 70.006 68.868 0.375 0.000 0.993 158 T HN 1.048 nan 8.240 nan 0.000 0.454 159 G N 3.224 112.088 108.800 0.106 0.000 2.380 159 G HA2 0.559 6.615 3.960 3.494 0.000 0.262 159 G HA3 0.559 6.615 3.960 3.494 0.000 0.262 159 G C -0.300 174.680 174.900 0.132 0.000 1.243 159 G CA -0.507 44.646 45.100 0.089 0.000 0.865 159 G HN 0.729 nan 8.290 nan 0.000 0.513 160 K N 1.438 121.877 120.400 0.065 0.000 2.477 160 K HA 0.499 6.915 4.320 3.494 0.000 0.255 160 K C -1.647 174.953 176.600 0.000 0.000 0.952 160 K CA -1.142 55.120 56.287 -0.043 0.000 0.826 160 K CB 1.976 34.216 32.500 -0.433 0.000 1.331 160 K HN 0.480 nan 8.250 nan 0.000 0.437 161 H N 1.468 120.753 119.070 0.359 0.000 2.786 161 H HA 0.246 6.898 4.556 3.493 0.000 0.284 161 H C -1.206 174.148 175.328 0.043 0.000 1.104 161 H CA -0.610 55.563 56.048 0.207 0.000 1.339 161 H CB 0.351 30.207 29.762 0.156 0.000 1.427 161 H HN 0.512 nan 8.280 nan 0.000 0.497 162 F N 5.669 125.460 119.950 -0.264 0.000 2.629 162 F HA 0.088 6.710 4.527 3.493 0.000 0.377 162 F C -1.523 173.836 175.800 -0.734 0.000 1.101 162 F CA -1.793 55.641 58.000 -0.944 0.000 1.301 162 F CB 1.029 39.602 39.000 -0.712 0.000 1.062 162 F HN 0.405 nan 8.300 nan 0.000 0.583 163 P HA 0.245 nan 4.420 nan 0.000 0.262 163 P C -0.513 176.196 177.300 -0.985 0.000 1.304 163 P CA 0.521 62.373 63.100 -2.081 0.000 0.859 163 P CB 0.306 30.693 31.700 -2.189 0.000 1.310 164 G N -0.106 108.415 108.800 -0.465 0.000 2.196 164 G HA2 -0.058 5.998 3.960 3.494 0.000 0.215 164 G HA3 -0.058 5.998 3.960 3.494 0.000 0.215 164 G C -0.637 174.343 174.900 0.135 0.000 1.640 164 G CA -0.502 44.663 45.100 0.108 0.000 0.946 164 G HN 0.090 nan 8.290 nan 0.000 0.710 165 H N 1.891 121.037 119.070 0.127 0.000 2.586 165 H HA 0.182 6.836 4.556 3.496 0.000 0.273 165 H C 2.132 177.473 175.328 0.022 0.000 0.997 165 H CA 1.058 57.129 56.048 0.038 0.000 1.177 165 H CB 0.662 30.418 29.762 -0.010 0.000 1.471 165 H HN 0.671 nan 8.280 nan 0.000 0.538 166 G N -0.323 108.583 108.800 0.177 0.000 2.848 166 G HA2 0.036 6.092 3.960 3.494 0.000 0.208 166 G HA3 0.036 6.092 3.960 3.494 0.000 0.208 166 G C 1.130 176.056 174.900 0.043 0.000 1.152 166 G CA 0.569 45.731 45.100 0.104 0.000 0.789 166 G HN 0.367 nan 8.290 nan 0.000 0.531 167 A N -0.300 122.533 122.820 0.021 0.000 2.545 167 A HA 0.506 6.922 4.320 3.494 0.000 0.263 167 A C 0.525 178.084 177.584 -0.042 0.000 1.202 167 A CA -0.114 51.918 52.037 -0.009 0.000 0.959 167 A CB 0.651 19.647 19.000 -0.006 0.000 1.124 167 A HN 0.074 nan 8.150 nan 0.000 0.543 168 V N 2.511 122.384 119.914 -0.069 0.000 2.382 168 V HA 0.033 6.249 4.120 3.494 0.000 0.250 168 V C 0.522 176.590 176.094 -0.043 0.000 1.069 168 V CA 0.898 63.124 62.300 -0.123 0.000 1.130 168 V CB -0.947 30.734 31.823 -0.237 0.000 1.165 168 V HN 0.529 nan 8.190 nan 0.000 0.483 169 I N 2.368 122.911 120.570 -0.044 0.000 3.856 169 I HA 0.472 6.738 4.170 3.494 0.000 0.330 169 I C 0.976 177.071 176.117 -0.037 0.000 1.546 169 I CA 0.035 61.321 61.300 -0.023 0.000 1.132 169 I CB 0.088 38.079 38.000 -0.014 0.000 1.157 169 I HN 0.560 nan 8.210 nan 0.000 0.440 170 A N 0.650 123.436 122.820 -0.056 0.000 2.637 170 A HA 0.830 7.246 4.320 3.494 0.000 0.258 170 A C -0.817 176.710 177.584 -0.095 0.000 1.250 170 A CA -0.186 51.801 52.037 -0.082 0.000 0.931 170 A CB 1.732 20.675 19.000 -0.096 0.000 1.488 170 A HN 0.224 nan 8.150 nan 0.000 0.464 174 L N 0.349 121.564 121.223 -0.014 0.000 2.271 174 L HA 0.353 6.789 4.340 3.494 0.000 0.265 174 L C 1.162 178.053 176.870 0.036 0.000 1.013 174 L CA -0.856 53.974 54.840 -0.016 0.000 0.820 174 L CB 1.761 43.748 42.059 -0.121 0.000 1.352 174 L HN 0.175 nan 8.230 nan 0.000 0.443 175 E N 0.080 120.318 120.200 0.063 0.000 2.047 175 E HA -0.037 6.409 4.350 3.494 0.000 0.191 175 E C 0.081 176.757 176.600 0.126 0.000 0.987 175 E CA 1.062 57.516 56.400 0.089 0.000 0.799 175 E CB 0.156 29.911 29.700 0.092 0.000 0.752 175 E HN 0.522 nan 8.360 nan 0.000 0.449 176 T N 3.153 117.803 114.554 0.159 0.000 2.829 176 T HA 0.327 6.774 4.350 3.494 0.000 0.282 176 T C -2.506 172.308 174.700 0.190 0.000 0.990 176 T CA -1.544 60.618 62.100 0.104 0.000 1.028 176 T CB 1.791 70.617 68.868 -0.069 0.000 0.951 176 T HN -0.118 nan 8.240 nan 0.000 0.460 177 P HA 0.289 nan 4.420 nan 0.000 0.271 177 P C -1.165 176.117 177.300 -0.030 0.000 1.216 177 P CA -0.253 62.860 63.100 0.023 0.000 0.776 177 P CB 0.327 31.974 31.700 -0.088 0.000 0.881 178 Y N 0.605 120.750 120.300 -0.259 0.000 2.524 178 Y HA 0.530 7.176 4.550 3.494 0.000 0.344 178 Y C 0.091 175.795 175.900 -0.326 0.000 1.012 178 Y CA -0.705 57.223 58.100 -0.286 0.000 1.068 178 Y CB 1.620 39.973 38.460 -0.178 0.000 1.249 178 Y HN 0.252 nan 8.280 nan 0.000 0.468 179 D N 1.102 121.330 120.400 -0.288 0.000 2.476 179 D HA 0.223 6.960 4.640 3.494 0.000 0.251 179 D C -0.623 175.626 176.300 -0.084 0.000 1.291 179 D CA -0.343 53.503 54.000 -0.256 0.000 0.939 179 D CB 0.970 41.473 40.800 -0.496 0.000 1.221 179 D HN 0.724 nan 8.370 nan 0.000 0.567 180 E N 2.241 122.450 120.200 0.016 0.000 2.465 180 E HA 0.140 6.586 4.350 3.494 0.000 0.195 180 E C 0.293 176.956 176.600 0.105 0.000 1.028 180 E CA -0.339 56.113 56.400 0.088 0.000 0.899 180 E CB 0.735 30.477 29.700 0.071 0.000 1.032 180 E HN 0.234 nan 8.360 nan 0.000 0.468 181 R N 1.182 121.742 120.500 0.099 0.000 2.698 181 R HA -0.014 6.422 4.340 3.494 0.000 0.266 181 R C 0.977 177.317 176.300 0.067 0.000 1.026 181 R CA 0.393 56.542 56.100 0.082 0.000 1.102 181 R CB 0.432 30.784 30.300 0.087 0.000 0.978 181 R HN 0.222 nan 8.270 nan 0.000 0.436 182 E N -0.107 120.062 120.200 -0.051 0.000 2.358 182 E HA -0.068 6.379 4.350 3.494 0.000 0.195 182 E C 0.260 176.549 176.600 -0.517 0.000 1.010 182 E CA 0.734 56.918 56.400 -0.359 0.000 0.856 182 E CB 0.410 29.990 29.700 -0.199 0.000 0.795 182 E HN 0.372 nan 8.360 nan 0.000 0.504 183 T N -0.132 114.354 114.554 -0.112 0.000 2.993 183 T HA 0.412 6.858 4.350 3.494 0.000 0.312 183 T C -0.726 174.063 174.700 0.148 0.000 1.115 183 T CA -0.779 61.345 62.100 0.040 0.000 1.027 183 T CB 1.074 69.939 68.868 -0.004 0.000 1.116 183 T HN 0.198 nan 8.240 nan 0.000 0.464 184 I N 1.972 122.671 120.570 0.216 0.000 3.424 184 I HA 0.587 6.853 4.170 3.494 0.000 0.339 184 I C 1.454 177.611 176.117 0.067 0.000 1.549 184 I CA -0.729 60.634 61.300 0.105 0.000 1.049 184 I CB 0.121 38.148 38.000 0.045 0.000 1.439 184 I HN 0.543 nan 8.210 nan 0.000 0.500 185 A N 1.105 123.979 122.820 0.090 0.000 1.978 185 A HA -0.185 6.231 4.320 3.494 0.000 0.220 185 A C 2.282 179.903 177.584 0.063 0.000 1.170 185 A CA 1.769 53.854 52.037 0.080 0.000 0.636 185 A CB -0.324 18.722 19.000 0.077 0.000 0.810 185 A HN 0.684 nan 8.150 nan 0.000 0.448 186 Q N -0.628 119.202 119.800 0.051 0.000 2.020 186 Q HA -0.156 6.281 4.340 3.494 0.000 0.198 186 Q C 1.637 177.669 176.000 0.053 0.000 0.974 186 Q CA 1.478 57.306 55.803 0.041 0.000 0.829 186 Q CB -0.218 28.535 28.738 0.025 0.000 0.894 186 Q HN 0.656 nan 8.270 nan 0.000 0.433 187 D N 0.494 120.930 120.400 0.060 0.000 2.149 187 D HA -0.218 6.518 4.640 3.494 0.000 0.194 187 D C 1.588 178.013 176.300 0.207 0.000 1.001 187 D CA 1.337 55.399 54.000 0.102 0.000 0.849 187 D CB -0.071 40.779 40.800 0.084 0.000 0.939 187 D HN 0.181 nan 8.370 nan 0.000 0.449 188 M N -0.202 119.485 119.600 0.144 0.000 2.447 188 M HA 0.107 6.683 4.480 3.494 0.000 0.264 188 M C 1.821 178.261 176.300 0.232 0.000 1.095 188 M CA 0.558 55.989 55.300 0.218 0.000 1.125 188 M CB 0.239 32.854 32.600 0.026 0.000 1.389 188 M HN 0.045 nan 8.290 nan 0.000 0.459 189 A N 0.918 123.816 122.820 0.131 0.000 2.019 189 A HA -0.134 6.282 4.320 3.494 0.000 0.219 189 A C 1.868 179.491 177.584 0.065 0.000 1.164 189 A CA 1.347 53.438 52.037 0.090 0.000 0.644 189 A CB -0.874 18.158 19.000 0.054 0.000 0.805 189 A HN 0.603 nan 8.150 nan 0.000 0.449 190 I N -1.801 118.789 120.570 0.032 0.000 2.202 190 I HA -0.235 6.031 4.170 3.494 0.000 0.242 190 I C 2.195 178.218 176.117 -0.156 0.000 1.091 190 I CA 1.358 62.594 61.300 -0.107 0.000 1.368 190 I CB -0.462 37.398 38.000 -0.233 0.000 1.058 190 I HN 0.318 nan 8.210 nan 0.000 0.410 191 F N 0.785 120.756 119.950 0.035 0.000 2.134 191 F HA -0.185 6.437 4.527 3.493 0.000 0.299 191 F C 2.747 178.557 175.800 0.017 0.000 1.097 191 F CA 1.459 59.483 58.000 0.041 0.000 1.264 191 F CB -0.637 38.464 39.000 0.168 0.000 1.001 191 F HN -0.081 nan 8.300 nan 0.000 0.479 192 R N 0.809 121.442 120.500 0.221 0.000 2.080 192 R HA -0.185 6.251 4.340 3.494 0.000 0.236 192 R C 2.353 178.697 176.300 0.073 0.000 1.137 192 R CA 1.634 57.813 56.100 0.132 0.000 0.943 192 R CB -0.641 29.729 30.300 0.117 0.000 0.846 192 R HN 0.234 nan 8.270 nan 0.000 0.431 193 A N 0.565 123.412 122.820 0.045 0.000 1.902 193 A HA -0.177 6.239 4.320 3.494 0.000 0.217 193 A C 2.082 179.670 177.584 0.008 0.000 1.181 193 A CA 1.365 53.412 52.037 0.017 0.000 0.623 193 A CB -0.456 18.542 19.000 -0.004 0.000 0.818 193 A HN 0.430 nan 8.150 nan 0.000 0.443 194 Q N -0.335 119.459 119.800 -0.009 0.000 2.167 194 Q HA -0.077 6.359 4.340 3.494 0.000 0.202 194 Q C 2.089 178.105 176.000 0.027 0.000 0.970 194 Q CA 1.217 57.012 55.803 -0.014 0.000 0.855 194 Q CB -0.431 28.274 28.738 -0.055 0.000 0.911 194 Q HN 0.796 nan 8.270 nan 0.000 0.438 195 I N 0.516 121.113 120.570 0.046 0.000 2.163 195 I HA -0.242 6.025 4.170 3.494 0.000 0.240 195 I C 2.217 178.387 176.117 0.089 0.000 1.081 195 I CA 1.045 62.402 61.300 0.095 0.000 1.353 195 I CB -0.204 37.853 38.000 0.094 0.000 1.054 195 I HN 0.175 nan 8.210 nan 0.000 0.407 196 E N 0.863 121.101 120.200 0.062 0.000 2.085 196 E HA -0.234 6.212 4.350 3.494 0.000 0.194 196 E C 2.185 178.807 176.600 0.036 0.000 0.994 196 E CA 1.400 57.828 56.400 0.047 0.000 0.801 196 E CB -0.171 29.551 29.700 0.037 0.000 0.743 196 E HN 0.504 nan 8.360 nan 0.000 0.453 197 A N 0.023 122.861 122.820 0.029 0.000 2.172 197 A HA 0.073 6.489 4.320 3.494 0.000 0.216 197 A C 1.753 179.354 177.584 0.028 0.000 1.154 197 A CA 1.007 53.056 52.037 0.020 0.000 0.701 197 A CB -0.642 18.362 19.000 0.007 0.000 0.789 197 A HN 0.381 nan 8.150 nan 0.000 0.465 198 G N -1.212 107.617 108.800 0.048 0.000 2.198 198 G HA2 -0.248 5.808 3.960 3.494 0.000 0.260 198 G HA3 -0.248 5.808 3.960 3.494 0.000 0.260 198 G C 0.742 175.677 174.900 0.058 0.000 1.025 198 G CA 0.873 46.007 45.100 0.057 0.000 0.769 198 G HN 1.440 nan 8.290 nan 0.000 0.507 199 V N -2.622 117.327 119.914 0.058 0.000 3.647 199 V HA 0.550 6.767 4.120 3.494 0.000 0.279 199 V C 1.054 177.194 176.094 0.078 0.000 1.314 199 V CA 0.372 62.703 62.300 0.052 0.000 1.125 199 V CB -0.017 31.822 31.823 0.027 0.000 0.907 199 V HN 0.359 nan 8.190 nan 0.000 0.434 200 L N 1.063 122.359 121.223 0.122 0.000 2.296 200 L HA 0.534 6.971 4.340 3.494 0.000 0.286 200 L C 0.642 177.655 176.870 0.240 0.000 1.023 200 L CA -0.342 54.597 54.840 0.165 0.000 0.812 200 L CB 1.539 43.677 42.059 0.132 0.000 1.223 200 L HN 0.032 nan 8.230 nan 0.000 0.421 201 D N 2.025 122.534 120.400 0.181 0.000 2.249 201 D HA 0.116 6.852 4.640 3.494 0.000 0.205 201 D C 0.570 176.992 176.300 0.203 0.000 0.962 201 D CA 0.695 54.783 54.000 0.145 0.000 0.860 201 D CB 0.845 41.706 40.800 0.103 0.000 0.955 201 D HN 0.589 nan 8.370 nan 0.000 0.505 202 A N 0.079 123.055 122.820 0.259 0.000 2.569 202 A HA 0.713 7.129 4.320 3.494 0.000 0.290 202 A C -1.444 176.231 177.584 0.151 0.000 1.136 202 A CA -0.546 51.618 52.037 0.212 0.000 0.710 202 A CB 2.344 21.390 19.000 0.077 0.000 1.303 202 A HN 0.024 nan 8.150 nan 0.000 0.413 203 M N 0.737 120.345 119.600 0.013 0.000 2.324 203 M HA 0.605 7.181 4.480 3.494 0.000 0.288 203 M C -1.372 174.979 176.300 0.087 0.000 1.097 203 M CA -0.131 55.117 55.300 -0.087 0.000 0.928 203 M CB 1.816 34.104 32.600 -0.521 0.000 1.648 203 M HN 0.772 nan 8.290 nan 0.000 0.460 204 M N 7.696 127.399 119.600 0.171 0.000 2.205 204 M HA 0.625 7.201 4.480 3.494 0.000 0.344 204 M C -2.465 173.930 176.300 0.158 0.000 1.085 204 M CA -1.647 53.771 55.300 0.196 0.000 1.001 204 M CB 1.774 34.452 32.600 0.131 0.000 1.626 204 M HN 0.390 nan 8.290 nan 0.000 0.442 205 P HA 0.237 nan 4.420 nan 0.000 0.277 205 P C -1.282 176.108 177.300 0.151 0.000 1.240 205 P CA -0.398 62.791 63.100 0.149 0.000 0.798 205 P CB 0.861 32.644 31.700 0.138 0.000 0.979 206 A N 2.015 124.886 122.820 0.084 0.000 2.440 206 A HA 0.085 6.501 4.320 3.494 0.000 0.251 206 A C 0.232 177.863 177.584 0.079 0.000 1.089 206 A CA -0.110 52.005 52.037 0.131 0.000 0.779 206 A CB -0.707 18.339 19.000 0.077 0.000 1.022 206 A HN 0.665 nan 8.150 nan 0.000 0.492 207 H N 1.830 120.907 119.070 0.011 0.000 2.855 207 H HA 0.497 7.149 4.556 3.494 0.000 0.238 207 H C -0.948 174.312 175.328 -0.114 0.000 1.847 207 H CA 0.174 56.203 56.048 -0.032 0.000 1.368 207 H CB -0.514 29.242 29.762 -0.009 0.000 1.758 207 H HN 0.259 nan 8.280 nan 0.000 0.546 208 V N 4.053 123.753 119.914 -0.357 0.000 2.891 208 V HA 0.181 6.397 4.120 3.494 0.000 0.304 208 V C -0.698 175.042 176.094 -0.591 0.000 1.171 208 V CA -1.039 60.927 62.300 -0.558 0.000 0.943 208 V CB 2.357 33.750 31.823 -0.717 0.000 1.037 208 V HN 0.226 nan 8.190 nan 0.000 0.427 209 V N 4.196 123.639 119.914 -0.785 0.000 2.407 209 V HA 0.404 6.620 4.120 3.494 0.000 0.278 209 V C -1.024 174.724 176.094 -0.577 0.000 1.037 209 V CA -0.472 61.445 62.300 -0.638 0.000 0.900 209 V CB 1.132 32.274 31.823 -1.135 0.000 0.983 209 V HN 0.778 nan 8.190 nan 0.000 0.459 210 Y N 5.871 126.147 120.300 -0.040 0.000 2.854 210 Y HA 0.358 7.004 4.550 3.493 0.000 0.330 210 Y C -1.798 174.279 175.900 0.295 0.000 1.037 210 Y CA -2.857 55.346 58.100 0.172 0.000 1.263 210 Y CB 0.637 39.280 38.460 0.304 0.000 1.120 210 Y HN 0.514 nan 8.280 nan 0.000 0.532 211 P HA -0.228 nan 4.420 nan 0.000 0.219 211 P C 1.616 179.026 177.300 0.182 0.000 1.146 211 P CA 1.587 64.805 63.100 0.197 0.000 0.808 211 P CB 0.172 31.985 31.700 0.188 0.000 0.779 212 H N -1.900 117.258 119.070 0.147 0.000 2.491 212 H HA -0.087 6.565 4.556 3.494 0.000 0.290 212 H C 1.004 176.230 175.328 -0.171 0.000 1.050 212 H CA 1.442 57.466 56.048 -0.040 0.000 1.309 212 H CB 0.045 29.739 29.762 -0.114 0.000 1.392 212 H HN 0.208 nan 8.280 nan 0.000 0.554 213 Y N -0.774 119.627 120.300 0.168 0.000 2.594 213 Y HA 0.184 6.831 4.550 3.495 0.000 0.283 213 Y C 0.322 176.045 175.900 -0.294 0.000 1.140 213 Y CA 0.247 58.315 58.100 -0.053 0.000 1.261 213 Y CB 1.073 39.585 38.460 0.086 0.000 1.358 213 Y HN 0.132 nan 8.280 nan 0.000 0.513 214 D N -2.288 118.186 120.400 0.123 0.000 2.663 214 D HA 0.493 7.229 4.640 3.494 0.000 0.233 214 D C -0.040 176.340 176.300 0.134 0.000 1.240 214 D CA 0.117 54.133 54.000 0.026 0.000 0.774 214 D CB 1.354 42.175 40.800 0.034 0.000 1.443 214 D HN 0.012 nan 8.370 nan 0.000 0.441 215 A N 1.607 124.470 122.820 0.071 0.000 2.021 215 A HA 0.079 6.495 4.320 3.494 0.000 0.216 215 A C 0.813 178.430 177.584 0.056 0.000 1.163 215 A CA 0.751 52.825 52.037 0.063 0.000 0.676 215 A CB -0.047 18.979 19.000 0.044 0.000 0.818 215 A HN 0.465 nan 8.150 nan 0.000 0.453 216 Q N 0.430 120.291 119.800 0.102 0.000 2.260 216 Q HA 0.300 6.736 4.340 3.494 0.000 0.242 216 Q C -2.565 173.479 176.000 0.073 0.000 0.932 216 Q CA -2.531 53.326 55.803 0.089 0.000 0.891 216 Q CB 0.422 29.241 28.738 0.134 0.000 1.222 216 Q HN 0.233 nan 8.270 nan 0.000 0.453 217 P HA -0.028 nan 4.420 nan 0.000 0.268 217 P C -0.032 177.291 177.300 0.039 0.000 1.204 217 P CA 0.306 63.333 63.100 -0.122 0.000 0.768 217 P CB 0.587 32.104 31.700 -0.305 0.000 0.842 218 A N 4.270 127.074 122.820 -0.026 0.000 1.940 218 A HA -0.264 6.152 4.320 3.494 0.000 0.221 218 A C 2.135 179.767 177.584 0.080 0.000 1.190 218 A CA 2.674 54.654 52.037 -0.095 0.000 0.647 218 A CB -1.820 16.854 19.000 -0.543 0.000 0.821 218 A HN 0.663 nan 8.150 nan 0.000 0.457 219 S N -1.643 114.112 115.700 0.092 0.000 2.537 219 S HA 0.200 6.766 4.470 3.494 0.000 0.240 219 S C 1.233 175.923 174.600 0.149 0.000 0.981 219 S CA 0.986 59.271 58.200 0.141 0.000 0.948 219 S CB -0.260 63.050 63.200 0.183 0.000 0.759 219 S HN 1.086 nan 8.310 nan 0.000 0.531 220 G N 0.160 109.054 108.800 0.156 0.000 4.385 220 G HA2 0.351 6.407 3.960 3.494 0.000 0.283 220 G HA3 0.351 6.407 3.960 3.494 0.000 0.283 220 G C -0.299 174.690 174.900 0.148 0.000 1.020 220 G CA -0.060 45.124 45.100 0.140 0.000 0.790 220 G HN 0.420 nan 8.290 nan 0.000 0.420 221 S N -0.089 115.732 115.700 0.200 0.000 2.433 221 S HA 0.507 7.074 4.470 3.494 0.000 0.310 221 S C 1.435 176.165 174.600 0.216 0.000 1.097 221 S CA -0.131 58.217 58.200 0.248 0.000 1.103 221 S CB 1.552 65.023 63.200 0.451 0.000 0.992 221 S HN 0.044 nan 8.310 nan 0.000 0.469 222 S N 3.644 119.438 115.700 0.156 0.000 2.382 222 S HA -0.096 6.470 4.470 3.494 0.000 0.228 222 S C 1.330 176.005 174.600 0.124 0.000 1.027 222 S CA 1.449 59.720 58.200 0.117 0.000 0.991 222 S CB -0.594 62.657 63.200 0.086 0.000 0.823 222 S HN 0.885 nan 8.310 nan 0.000 0.469 223 Y N 0.499 120.791 120.300 -0.014 0.000 2.145 223 Y HA -0.167 6.480 4.550 3.494 0.000 0.286 223 Y C 1.838 177.673 175.900 -0.109 0.000 1.145 223 Y CA 1.327 59.348 58.100 -0.132 0.000 1.148 223 Y CB -0.639 37.644 38.460 -0.294 0.000 0.981 223 Y HN 0.301 nan 8.280 nan 0.000 0.507 224 W N 0.050 121.299 121.300 -0.086 0.000 2.409 224 W HA -0.100 6.657 4.660 3.495 0.000 0.299 224 W C 2.133 178.651 176.519 -0.001 0.000 1.203 224 W CA 1.087 58.325 57.345 -0.177 0.000 1.298 224 W CB -0.143 29.269 29.460 -0.080 0.000 1.127 224 W HN 0.028 nan 8.180 nan 0.000 0.528 225 L N -0.569 120.805 121.223 0.251 0.000 2.375 225 L HA 0.032 6.468 4.340 3.494 0.000 0.215 225 L C 2.030 178.936 176.870 0.059 0.000 1.108 225 L CA 0.923 55.856 54.840 0.155 0.000 0.830 225 L CB -0.361 41.780 42.059 0.138 0.000 0.959 225 L HN -0.072 nan 8.230 nan 0.000 0.457 226 K N -1.249 119.168 120.400 0.029 0.000 2.386 226 K HA 0.048 6.464 4.320 3.494 0.000 0.237 226 K C 1.892 178.468 176.600 -0.041 0.000 1.122 226 K CA -0.357 55.930 56.287 0.001 0.000 0.838 226 K CB 0.046 32.556 32.500 0.016 0.000 1.364 226 K HN -0.107 nan 8.250 nan 0.000 0.440 227 Q N 1.187 120.943 119.800 -0.073 0.000 2.012 227 Q HA -0.192 6.245 4.340 3.494 0.000 0.211 227 Q C 2.168 178.063 176.000 -0.175 0.000 1.009 227 Q CA 2.039 57.776 55.803 -0.111 0.000 0.866 227 Q CB -0.536 28.143 28.738 -0.100 0.000 0.945 227 Q HN 0.127 nan 8.270 nan 0.000 0.414 228 V N 0.481 120.190 119.914 -0.341 0.000 2.283 228 V HA -0.210 6.006 4.120 3.494 0.000 0.243 228 V C 2.359 178.451 176.094 -0.002 0.000 1.039 228 V CA 1.521 63.696 62.300 -0.207 0.000 1.016 228 V CB -0.733 30.906 31.823 -0.306 0.000 0.650 228 V HN 0.245 nan 8.190 nan 0.000 0.449 229 L N -0.282 120.952 121.223 0.019 0.000 2.044 229 L HA -0.001 6.435 4.340 3.494 0.000 0.205 229 L C 2.525 179.378 176.870 -0.028 0.000 1.075 229 L CA 1.907 56.677 54.840 -0.116 0.000 0.747 229 L CB -0.748 41.128 42.059 -0.304 0.000 0.903 229 L HN 0.131 nan 8.230 nan 0.000 0.435 230 R N -0.271 120.229 120.500 -0.001 0.000 2.048 230 R HA -0.000 6.436 4.340 3.494 0.000 0.224 230 R C 2.245 178.548 176.300 0.006 0.000 1.163 230 R CA 1.095 57.203 56.100 0.014 0.000 0.956 230 R CB -0.989 29.309 30.300 -0.003 0.000 0.849 230 R HN 0.250 nan 8.270 nan 0.000 0.435 231 E N 1.069 121.265 120.200 -0.007 0.000 2.031 231 E HA -0.123 6.323 4.350 3.494 0.000 0.193 231 E C 1.870 178.472 176.600 0.002 0.000 0.994 231 E CA 1.447 57.845 56.400 -0.005 0.000 0.800 231 E CB 0.017 29.712 29.700 -0.009 0.000 0.752 231 E HN 0.354 nan 8.360 nan 0.000 0.447 232 E N -0.766 119.432 120.200 -0.003 0.000 2.158 232 E HA 0.013 6.459 4.350 3.494 0.000 0.191 232 E C 1.528 178.146 176.600 0.031 0.000 0.982 232 E CA 0.499 56.906 56.400 0.012 0.000 0.823 232 E CB 0.213 29.914 29.700 0.001 0.000 0.766 232 E HN 0.218 nan 8.360 nan 0.000 0.468 233 L N -0.982 120.263 121.223 0.037 0.000 2.664 233 L HA 0.273 6.709 4.340 3.494 0.000 0.233 233 L C 1.163 178.071 176.870 0.063 0.000 1.113 233 L CA 0.231 55.104 54.840 0.055 0.000 0.896 233 L CB 0.293 42.386 42.059 0.056 0.000 1.163 233 L HN 0.184 nan 8.230 nan 0.000 0.497 234 G N 1.624 110.454 108.800 0.050 0.000 2.283 234 G HA2 -0.352 5.704 3.960 3.494 0.000 0.280 234 G HA3 -0.352 5.704 3.960 3.494 0.000 0.280 234 G C 0.087 175.032 174.900 0.076 0.000 1.029 234 G CA 0.117 45.242 45.100 0.042 0.000 0.840 234 G HN 0.267 nan 8.290 nan 0.000 0.505 235 F N 0.216 120.119 119.950 -0.079 0.000 2.529 235 F HA 0.517 7.139 4.527 3.492 0.000 0.365 235 F C 1.113 176.861 175.800 -0.086 0.000 1.102 235 F CA -0.615 57.327 58.000 -0.097 0.000 1.271 235 F CB 0.843 39.744 39.000 -0.165 0.000 1.120 235 F HN -0.061 nan 8.300 nan 0.000 0.579 236 K N 4.285 124.200 120.400 -0.808 0.000 2.402 236 K HA 0.262 6.678 4.320 3.494 0.000 0.204 236 K C 0.748 176.860 176.600 -0.813 0.000 1.056 236 K CA 0.343 56.271 56.287 -0.599 0.000 1.069 236 K CB 0.640 32.958 32.500 -0.305 0.000 0.888 236 K HN 0.768 nan 8.250 nan 0.000 0.546 237 G N 1.181 108.986 108.800 -1.660 0.000 2.510 237 G HA2 0.342 6.398 3.960 3.494 0.000 0.280 237 G HA3 0.342 6.398 3.960 3.494 0.000 0.280 237 G C -0.062 174.493 174.900 -0.576 0.000 1.386 237 G CA -0.600 43.913 45.100 -0.977 0.000 1.047 237 G HN -0.054 nan 8.290 nan 0.000 0.527 238 I N 0.342 120.773 120.570 -0.230 0.000 2.529 238 I HA 0.188 6.454 4.170 3.494 0.000 0.284 238 I C 0.023 176.016 176.117 -0.206 0.000 1.082 238 I CA -0.100 61.074 61.300 -0.210 0.000 1.406 238 I CB 1.115 38.955 38.000 -0.266 0.000 1.405 238 I HN -0.116 nan 8.210 nan 0.000 0.548 239 V N 7.569 127.368 119.914 -0.191 0.000 2.384 239 V HA 0.376 6.592 4.120 3.494 0.000 0.287 239 V C -0.029 175.961 176.094 -0.172 0.000 1.020 239 V CA -0.562 61.660 62.300 -0.130 0.000 0.850 239 V CB 1.149 32.979 31.823 0.011 0.000 0.987 239 V HN 0.377 nan 8.190 nan 0.000 0.436 240 F N 2.284 122.278 119.950 0.073 0.000 2.380 240 F HA 0.542 7.167 4.527 3.496 0.000 0.321 240 F C 1.133 176.940 175.800 0.011 0.000 1.103 240 F CA -0.380 57.632 58.000 0.020 0.000 1.067 240 F CB 1.555 40.500 39.000 -0.092 0.000 1.265 240 F HN 0.553 nan 8.300 nan 0.000 0.517 241 S N 0.025 115.860 115.700 0.225 0.000 2.693 241 S HA 0.252 6.819 4.470 3.494 0.000 0.276 241 S C -0.699 173.933 174.600 0.053 0.000 1.192 241 S CA -1.134 57.141 58.200 0.123 0.000 0.994 241 S CB 1.116 64.378 63.200 0.104 0.000 1.012 241 S HN 0.627 nan 8.310 nan 0.000 0.550 242 D N 0.016 120.434 120.400 0.032 0.000 2.360 242 D HA 0.067 6.803 4.640 3.494 0.000 0.242 242 D C -0.333 175.921 176.300 -0.077 0.000 1.184 242 D CA -0.387 53.592 54.000 -0.035 0.000 0.930 242 D CB 0.084 40.870 40.800 -0.023 0.000 1.161 242 D HN 0.572 nan 8.370 nan 0.000 0.447 243 D N 0.556 120.889 120.400 -0.113 0.000 2.479 243 D HA -0.077 6.659 4.640 3.494 0.000 0.257 243 D C 0.279 176.525 176.300 -0.090 0.000 1.230 243 D CA 0.066 54.012 54.000 -0.090 0.000 0.912 243 D CB -0.062 40.687 40.800 -0.084 0.000 1.130 243 D HN 0.318 nan 8.370 nan 0.000 0.515 244 L N 3.633 124.831 121.223 -0.042 0.000 2.821 244 L HA 0.079 6.515 4.340 3.494 0.000 0.239 244 L C 1.330 178.183 176.870 -0.029 0.000 1.391 244 L CA -0.180 54.641 54.840 -0.031 0.000 1.231 244 L CB -0.357 41.711 42.059 0.015 0.000 1.598 244 L HN 0.272 nan 8.230 nan 0.000 0.428 245 S N -0.625 115.041 115.700 -0.056 0.000 2.979 245 S HA 0.142 6.708 4.470 3.494 0.000 0.243 245 S C 0.745 175.310 174.600 -0.059 0.000 1.036 245 S CA -0.444 57.729 58.200 -0.044 0.000 0.846 245 S CB 0.183 63.356 63.200 -0.044 0.000 0.806 245 S HN 0.459 nan 8.310 nan 0.000 0.568 252 M N 0.970 120.607 119.600 0.062 0.000 2.506 252 M HA 0.460 7.036 4.480 3.494 0.000 0.260 252 M C 1.008 177.344 176.300 0.060 0.000 1.104 252 M CA 1.768 57.107 55.300 0.065 0.000 1.112 252 M CB -0.276 32.369 32.600 0.075 0.000 1.401 252 M HN 1.044 nan 8.290 nan 0.000 0.473 253 G N -0.735 108.095 108.800 0.051 0.000 2.331 253 G HA2 0.085 6.141 3.960 3.494 0.000 0.479 253 G HA3 0.085 6.141 3.960 3.494 0.000 0.479 253 G C -0.257 174.667 174.900 0.040 0.000 1.262 253 G CA -0.770 44.356 45.100 0.044 0.000 1.029 253 G HN 0.491 nan 8.290 nan 0.000 0.487 254 G N -0.101 108.719 108.800 0.033 0.000 2.621 254 G HA2 0.607 6.663 3.960 3.494 0.000 0.271 254 G HA3 0.607 6.663 3.960 3.494 0.000 0.271 254 G C -0.349 174.571 174.900 0.033 0.000 1.236 254 G CA 0.101 45.218 45.100 0.028 0.000 0.958 254 G HN 0.571 nan 8.290 nan 0.000 0.512 255 P HA -0.191 nan 4.420 nan 0.000 0.219 255 P C 1.972 179.298 177.300 0.044 0.000 1.161 255 P CA 1.428 64.546 63.100 0.031 0.000 0.909 255 P CB -0.103 31.610 31.700 0.021 0.000 0.793 256 V N -0.207 119.729 119.914 0.038 0.000 2.548 256 V HA -0.171 6.045 4.120 3.494 0.000 0.249 256 V C 2.662 178.799 176.094 0.072 0.000 1.055 256 V CA 1.660 63.987 62.300 0.046 0.000 1.065 256 V CB -1.208 30.627 31.823 0.021 0.000 0.681 256 V HN 0.139 nan 8.190 nan 0.000 0.462 257 E N 0.143 120.381 120.200 0.062 0.000 2.051 257 E HA -0.198 6.248 4.350 3.494 0.000 0.192 257 E C 2.533 179.210 176.600 0.129 0.000 0.991 257 E CA 1.185 57.638 56.400 0.089 0.000 0.799 257 E CB -0.032 29.705 29.700 0.062 0.000 0.748 257 E HN 0.516 nan 8.360 nan 0.000 0.449 258 R N -0.048 120.509 120.500 0.094 0.000 2.081 258 R HA -0.066 6.370 4.340 3.494 0.000 0.235 258 R C 2.541 178.898 176.300 0.096 0.000 1.131 258 R CA 1.403 57.556 56.100 0.087 0.000 0.960 258 R CB -0.207 30.131 30.300 0.064 0.000 0.856 258 R HN 0.046 nan 8.270 nan 0.000 0.436 259 S N 0.057 115.819 115.700 0.103 0.000 2.368 259 S HA -0.185 6.381 4.470 3.494 0.000 0.225 259 S C 1.752 176.426 174.600 0.123 0.000 1.030 259 S CA 1.468 59.731 58.200 0.106 0.000 0.999 259 S CB -0.377 62.885 63.200 0.104 0.000 0.844 259 S HN 0.467 nan 8.310 nan 0.000 0.459 260 H N 1.690 120.792 119.070 0.052 0.000 2.353 260 H HA -0.027 6.625 4.556 3.493 0.000 0.300 260 H C 2.219 177.580 175.328 0.055 0.000 1.090 260 H CA 1.713 57.791 56.048 0.051 0.000 1.327 260 H CB -0.143 29.645 29.762 0.043 0.000 1.383 260 H HN 0.160 nan 8.280 nan 0.000 0.508 261 Q N 0.288 120.101 119.800 0.023 0.000 2.084 261 Q HA -0.065 6.371 4.340 3.494 0.000 0.202 261 Q C 2.619 178.615 176.000 -0.006 0.000 0.978 261 Q CA 1.274 57.068 55.803 -0.015 0.000 0.844 261 Q CB -0.897 27.876 28.738 0.059 0.000 0.898 261 Q HN 0.625 nan 8.270 nan 0.000 0.426 262 A N 0.791 123.632 122.820 0.034 0.000 1.948 262 A HA -0.171 6.246 4.320 3.494 0.000 0.220 262 A C 2.266 179.868 177.584 0.030 0.000 1.177 262 A CA 1.371 53.439 52.037 0.052 0.000 0.636 262 A CB -0.706 18.339 19.000 0.075 0.000 0.815 262 A HN 0.319 nan 8.150 nan 0.000 0.449 263 L N -1.081 120.139 121.223 -0.005 0.000 2.044 263 L HA -0.097 6.339 4.340 3.494 0.000 0.205 263 L C 2.498 179.333 176.870 -0.058 0.000 1.075 263 L CA 0.841 55.672 54.840 -0.015 0.000 0.747 263 L CB -0.548 41.505 42.059 -0.009 0.000 0.903 263 L HN 0.208 nan 8.230 nan 0.000 0.435 264 V N 0.329 120.153 119.914 -0.150 0.000 2.392 264 V HA -0.299 5.917 4.120 3.494 0.000 0.249 264 V C 2.704 178.775 176.094 -0.039 0.000 1.059 264 V CA 1.768 63.991 62.300 -0.129 0.000 1.051 264 V CB -0.850 30.844 31.823 -0.215 0.000 0.658 264 V HN 0.489 nan 8.190 nan 0.000 0.455 265 A N -0.691 122.122 122.820 -0.010 0.000 2.070 265 A HA 0.199 6.616 4.320 3.494 0.000 0.220 265 A C 1.957 179.569 177.584 0.047 0.000 1.159 265 A CA 1.596 53.656 52.037 0.039 0.000 0.656 265 A CB -0.463 18.578 19.000 0.068 0.000 0.800 265 A HN 1.285 nan 8.150 nan 0.000 0.453 266 G N -3.062 105.756 108.800 0.030 0.000 2.151 266 G HA2 -0.135 5.921 3.960 3.494 0.000 0.140 266 G HA3 -0.135 5.921 3.960 3.494 0.000 0.140 266 G C -0.028 174.895 174.900 0.039 0.000 1.020 266 G CA -0.274 44.845 45.100 0.031 0.000 0.688 266 G HN 0.547 nan 8.290 nan 0.000 0.500 267 C N 1.326 120.656 119.300 0.050 0.000 2.593 267 C HA 0.466 7.022 4.460 3.494 0.000 0.409 267 C C 1.532 176.556 174.990 0.057 0.000 1.304 267 C CA -0.149 58.908 59.018 0.064 0.000 2.007 267 C CB 0.839 28.635 27.740 0.095 0.000 2.614 267 C HN 0.479 nan 8.230 nan 0.000 0.585 268 D N 1.192 121.621 120.400 0.048 0.000 2.216 268 D HA 0.060 6.796 4.640 3.494 0.000 0.208 268 D C 0.479 176.854 176.300 0.125 0.000 0.960 268 D CA 1.275 55.306 54.000 0.053 0.000 0.861 268 D CB 0.244 41.046 40.800 0.004 0.000 0.985 268 D HN 0.594 nan 8.370 nan 0.000 0.493 269 M N 0.517 120.238 119.600 0.201 0.000 2.644 269 M HA 0.475 7.051 4.480 3.494 0.000 0.304 269 M C -0.667 175.841 176.300 0.347 0.000 1.215 269 M CA -0.893 54.619 55.300 0.353 0.000 0.871 269 M CB 3.429 36.409 32.600 0.633 0.000 1.740 269 M HN -0.217 nan 8.290 nan 0.000 0.464 270 I N -0.169 120.605 120.570 0.339 0.000 2.647 270 I HA 0.665 6.932 4.170 3.494 0.000 0.295 270 I C -1.794 174.469 176.117 0.243 0.000 1.078 270 I CA -1.177 60.263 61.300 0.233 0.000 1.048 270 I CB 1.801 39.900 38.000 0.164 0.000 1.239 270 I HN 0.433 nan 8.210 nan 0.000 0.421 271 L N 6.526 127.818 121.223 0.115 0.000 2.296 271 L HA 0.552 6.988 4.340 3.494 0.000 0.286 271 L C -0.321 176.592 176.870 0.071 0.000 1.023 271 L CA -0.270 54.619 54.840 0.082 0.000 0.812 271 L CB 1.483 43.467 42.059 -0.125 0.000 1.223 271 L HN 0.529 nan 8.230 nan 0.000 0.421 272 I N 2.891 123.526 120.570 0.108 0.000 2.437 272 I HA 0.351 6.617 4.170 3.494 0.000 0.279 272 I C -0.690 175.478 176.117 0.085 0.000 1.028 272 I CA -0.183 61.160 61.300 0.073 0.000 1.142 272 I CB 1.125 39.165 38.000 0.067 0.000 1.266 272 I HN 0.561 nan 8.210 nan 0.000 0.461 273 C N 4.050 123.387 119.300 0.062 0.000 2.401 273 C HA 0.361 6.917 4.460 3.494 0.000 0.356 273 C C 1.106 176.091 174.990 -0.009 0.000 1.192 273 C CA -0.532 58.530 59.018 0.073 0.000 2.028 273 C CB 1.027 28.833 27.740 0.110 0.000 2.344 273 C HN 0.883 nan 8.230 nan 0.000 0.525 274 N N 0.645 119.317 118.700 -0.047 0.000 2.678 274 N HA -0.202 6.635 4.740 3.494 0.000 0.249 274 N C -0.399 175.082 175.510 -0.049 0.000 1.119 274 N CA 1.169 54.164 53.050 -0.092 0.000 0.718 274 N CB -0.870 37.524 38.487 -0.155 0.000 1.060 274 N HN 0.786 nan 8.380 nan 0.000 0.552 275 K N -0.118 120.271 120.400 -0.017 0.000 2.984 275 K HA 0.188 6.604 4.320 3.494 0.000 0.211 275 K C 0.872 177.474 176.600 0.002 0.000 1.174 275 K CA -0.532 55.748 56.287 -0.011 0.000 0.978 275 K CB 0.742 33.235 32.500 -0.012 0.000 1.212 275 K HN -0.086 nan 8.250 nan 0.000 0.589 276 R N 1.676 122.177 120.500 0.002 0.000 2.113 276 R HA -0.208 6.229 4.340 3.494 0.000 0.244 276 R C 1.505 177.807 176.300 0.003 0.000 1.142 276 R CA 2.542 58.646 56.100 0.008 0.000 0.953 276 R CB -0.105 30.199 30.300 0.006 0.000 0.860 276 R HN 0.680 nan 8.270 nan 0.000 0.438 277 E N -0.825 119.374 120.200 -0.002 0.000 2.118 277 E HA -0.209 6.237 4.350 3.494 0.000 0.195 277 E C 1.631 178.229 176.600 -0.003 0.000 0.992 277 E CA 1.428 57.826 56.400 -0.003 0.000 0.804 277 E CB -0.218 29.480 29.700 -0.004 0.000 0.741 277 E HN 0.491 nan 8.360 nan 0.000 0.458 278 A N 0.889 123.710 122.820 0.001 0.000 1.968 278 A HA 0.054 6.470 4.320 3.494 0.000 0.217 278 A C 2.338 179.926 177.584 0.006 0.000 1.169 278 A CA 1.357 53.396 52.037 0.004 0.000 0.638 278 A CB -0.510 18.494 19.000 0.007 0.000 0.812 278 A HN 0.402 nan 8.150 nan 0.000 0.446 279 A N -0.497 122.328 122.820 0.009 0.000 1.902 279 A HA -0.021 6.395 4.320 3.494 0.000 0.217 279 A C 2.200 179.772 177.584 -0.020 0.000 1.181 279 A CA 1.777 53.819 52.037 0.008 0.000 0.623 279 A CB -0.899 18.115 19.000 0.023 0.000 0.818 279 A HN 0.357 nan 8.150 nan 0.000 0.443 280 V N -0.039 119.861 119.914 -0.023 0.000 2.427 280 V HA -0.245 5.971 4.120 3.494 0.000 0.248 280 V C 2.495 178.561 176.094 -0.047 0.000 1.051 280 V CA 2.254 64.528 62.300 -0.044 0.000 1.048 280 V CB -0.565 31.242 31.823 -0.027 0.000 0.666 280 V HN 0.767 nan 8.190 nan 0.000 0.456 281 E N -0.080 120.105 120.200 -0.025 0.000 2.077 281 E HA -0.196 6.250 4.350 3.494 0.000 0.193 281 E C 2.184 178.770 176.600 -0.023 0.000 0.989 281 E CA 1.674 58.063 56.400 -0.018 0.000 0.800 281 E CB 0.011 29.707 29.700 -0.006 0.000 0.746 281 E HN 0.450 nan 8.360 nan 0.000 0.452 282 V N 1.371 121.273 119.914 -0.020 0.000 2.295 282 V HA -0.275 5.941 4.120 3.494 0.000 0.246 282 V C 2.451 178.509 176.094 -0.059 0.000 1.049 282 V CA 1.510 63.801 62.300 -0.015 0.000 1.024 282 V CB -0.487 31.341 31.823 0.008 0.000 0.648 282 V HN 0.347 nan 8.190 nan 0.000 0.447 283 L N -0.191 120.951 121.223 -0.134 0.000 2.083 283 L HA -0.190 6.246 4.340 3.494 0.000 0.209 283 L C 2.294 178.997 176.870 -0.279 0.000 1.083 283 L CA 1.574 56.211 54.840 -0.339 0.000 0.752 283 L CB -0.732 41.034 42.059 -0.489 0.000 0.899 283 L HN 0.336 nan 8.230 nan 0.000 0.433 284 D N -0.420 119.901 120.400 -0.133 0.000 2.224 284 D HA -0.097 6.639 4.640 3.494 0.000 0.205 284 D C 1.710 178.010 176.300 0.001 0.000 0.965 284 D CA 0.924 54.898 54.000 -0.042 0.000 0.852 284 D CB 0.033 40.819 40.800 -0.024 0.000 0.947 284 D HN 0.354 nan 8.370 nan 0.000 0.494 285 N N -0.480 118.217 118.700 -0.006 0.000 2.297 285 N HA 0.032 6.868 4.740 3.494 0.000 0.208 285 N C 0.209 175.729 175.510 0.017 0.000 1.176 285 N CA -0.255 52.800 53.050 0.009 0.000 0.882 285 N CB 1.213 39.700 38.487 0.000 0.000 1.134 285 N HN 0.101 nan 8.380 nan 0.000 0.489 286 L N 3.864 125.101 121.223 0.024 0.000 2.360 286 L HA 0.311 6.747 4.340 3.494 0.000 0.276 286 L C -2.231 174.676 176.870 0.062 0.000 1.121 286 L CA -1.249 53.617 54.840 0.043 0.000 0.845 286 L CB 0.193 42.285 42.059 0.055 0.000 1.143 286 L HN -0.101 nan 8.230 nan 0.000 0.452 287 P HA 0.101 nan 4.420 nan 0.000 0.266 287 P C -0.510 176.835 177.300 0.075 0.000 1.195 287 P CA 0.140 63.276 63.100 0.060 0.000 0.768 287 P CB 0.324 32.053 31.700 0.047 0.000 0.838 288 I N 3.693 124.307 120.570 0.073 0.000 2.556 288 I HA 0.101 6.367 4.170 3.494 0.000 0.284 288 I C 0.737 176.888 176.117 0.057 0.000 1.114 288 I CA 0.490 61.834 61.300 0.074 0.000 1.418 288 I CB -0.044 37.988 38.000 0.053 0.000 1.394 288 I HN 0.145 nan 8.210 nan 0.000 0.552 289 M N 5.412 125.049 119.600 0.061 0.000 2.393 289 M HA 0.543 7.119 4.480 3.494 0.000 0.299 289 M C -0.822 175.504 176.300 0.043 0.000 1.103 289 M CA -0.746 54.585 55.300 0.051 0.000 0.910 289 M CB 2.268 34.903 32.600 0.060 0.000 1.659 289 M HN 0.420 nan 8.290 nan 0.000 0.445 290 E N 1.623 121.841 120.200 0.031 0.000 2.277 290 E HA 0.519 6.965 4.350 3.494 0.000 0.274 290 E C -1.209 175.407 176.600 0.027 0.000 1.022 290 E CA -0.604 55.811 56.400 0.024 0.000 0.853 290 E CB 2.038 31.745 29.700 0.012 0.000 1.086 290 E HN 0.631 nan 8.360 nan 0.000 0.397 291 V N 6.311 126.242 119.914 0.028 0.000 2.260 291 V HA 0.159 6.375 4.120 3.494 0.000 0.263 291 V C -1.746 174.360 176.094 0.020 0.000 1.036 291 V CA -1.090 61.228 62.300 0.030 0.000 0.874 291 V CB 0.636 32.492 31.823 0.054 0.000 1.116 291 V HN 0.635 nan 8.190 nan 0.000 0.454 292 P HA -0.203 nan 4.420 nan 0.000 0.216 292 P C 1.600 178.901 177.300 0.002 0.000 1.153 292 P CA 1.191 64.293 63.100 0.003 0.000 0.848 292 P CB 0.244 31.943 31.700 -0.002 0.000 0.787 293 Q N 0.343 120.141 119.800 -0.004 0.000 2.443 293 Q HA -0.094 6.342 4.340 3.494 0.000 0.213 293 Q C 1.690 177.691 176.000 0.002 0.000 0.982 293 Q CA 1.798 57.593 55.803 -0.013 0.000 0.894 293 Q CB -1.208 27.509 28.738 -0.036 0.000 0.947 293 Q HN 0.181 nan 8.270 nan 0.000 0.480 294 A N 1.303 124.139 122.820 0.026 0.000 2.206 294 A HA -0.076 6.340 4.320 3.494 0.000 0.211 294 A C 1.741 179.360 177.584 0.058 0.000 1.158 294 A CA 0.457 52.533 52.037 0.065 0.000 0.761 294 A CB -0.139 18.921 19.000 0.100 0.000 0.801 294 A HN 0.351 nan 8.150 nan 0.000 0.473 295 E N 0.221 120.438 120.200 0.029 0.000 2.265 295 E HA -0.148 6.298 4.350 3.494 0.000 0.196 295 E C 1.998 178.615 176.600 0.028 0.000 0.996 295 E CA 1.001 57.413 56.400 0.021 0.000 0.832 295 E CB -0.290 29.414 29.700 0.008 0.000 0.756 295 E HN 0.646 nan 8.360 nan 0.000 0.491 296 A N 0.960 123.797 122.820 0.029 0.000 2.119 296 A HA -0.030 6.386 4.320 3.494 0.000 0.217 296 A C 2.106 179.720 177.584 0.050 0.000 1.153 296 A CA 0.484 52.538 52.037 0.027 0.000 0.692 296 A CB -0.335 18.671 19.000 0.010 0.000 0.799 296 A HN 0.143 nan 8.150 nan 0.000 0.458 297 L N -0.599 120.673 121.223 0.081 0.000 2.558 297 L HA 0.197 6.633 4.340 3.494 0.000 0.225 297 L C 0.256 177.178 176.870 0.087 0.000 1.128 297 L CA -0.298 54.612 54.840 0.116 0.000 0.868 297 L CB -0.362 41.829 42.059 0.220 0.000 1.006 297 L HN 0.235 nan 8.230 nan 0.000 0.454 298 L N 1.867 123.124 121.223 0.057 0.000 2.453 298 L HA 0.023 6.459 4.340 3.494 0.000 0.272 298 L C 0.823 177.704 176.870 0.019 0.000 1.182 298 L CA 0.014 54.873 54.840 0.031 0.000 0.858 298 L CB 0.480 42.548 42.059 0.015 0.000 1.120 298 L HN 0.210 nan 8.230 nan 0.000 0.474 299 K N 3.305 123.707 120.400 0.002 0.000 2.469 299 K HA 0.028 6.445 4.320 3.494 0.000 0.274 299 K C -0.003 176.594 176.600 -0.006 0.000 0.983 299 K CA 0.057 56.337 56.287 -0.011 0.000 0.974 299 K CB 0.685 33.157 32.500 -0.047 0.000 0.913 299 K HN 0.485 nan 8.250 nan 0.000 0.493 300 K N 1.030 121.435 120.400 0.009 0.000 2.354 300 K HA 0.028 6.444 4.320 3.494 0.000 0.194 300 K C 0.269 176.888 176.600 0.032 0.000 1.038 300 K CA 0.322 56.622 56.287 0.021 0.000 1.052 300 K CB 0.532 33.052 32.500 0.033 0.000 0.861 300 K HN 0.588 nan 8.250 nan 0.000 0.535 301 Q N 0.179 119.999 119.800 0.033 0.000 2.418 301 Q HA 0.348 6.785 4.340 3.494 0.000 0.276 301 Q C -1.169 174.799 176.000 -0.054 0.000 1.081 301 Q CA -0.724 55.120 55.803 0.069 0.000 0.864 301 Q CB 2.278 31.154 28.738 0.231 0.000 1.384 301 Q HN -0.093 nan 8.270 nan 0.000 0.467 302 Q N 1.081 120.866 119.800 -0.026 0.000 2.280 302 Q HA 0.524 6.960 4.340 3.494 0.000 0.259 302 Q C -1.955 174.015 176.000 -0.050 0.000 0.964 302 Q CA -0.342 55.355 55.803 -0.176 0.000 0.844 302 Q CB 1.054 29.753 28.738 -0.066 0.000 1.334 302 Q HN 0.540 nan 8.270 nan 0.000 0.423 303 F N -0.196 119.735 119.950 -0.032 0.000 2.773 303 F HA 0.725 7.343 4.527 3.486 0.000 0.314 303 F C -0.732 175.031 175.800 -0.060 0.000 1.160 303 F CA -0.925 57.053 58.000 -0.037 0.000 0.920 303 F CB 0.610 39.594 39.000 -0.027 0.000 1.323 303 F HN 0.371 nan 8.300 nan 0.000 0.457 304 S N -0.092 115.719 115.700 0.185 0.000 2.745 304 S HA 0.406 6.972 4.470 3.494 0.000 0.292 304 S C 0.029 174.720 174.600 0.152 0.000 1.133 304 S CA -0.329 57.906 58.200 0.057 0.000 0.998 304 S CB 1.142 64.346 63.200 0.006 0.000 1.087 304 S HN 0.763 nan 8.310 nan 0.000 0.551 305 Y N 1.157 121.358 120.300 -0.165 0.000 2.337 305 Y HA 0.108 6.884 4.550 3.709 0.000 0.293 305 Y C 2.613 178.363 175.900 -0.250 0.000 1.123 305 Y CA 0.911 58.877 58.100 -0.224 0.000 1.201 305 Y CB -1.020 37.249 38.460 -0.319 0.000 1.011 305 Y HN 0.726 nan 8.280 nan 0.000 0.545 306 S N 0.121 115.747 115.700 -0.123 0.000 2.356 306 S HA -0.184 6.382 4.470 3.494 0.000 0.223 306 S C 1.834 176.331 174.600 -0.172 0.000 1.032 306 S CA 1.547 59.626 58.200 -0.202 0.000 1.005 306 S CB -0.218 62.907 63.200 -0.125 0.000 0.867 306 S HN 0.538 nan 8.310 nan 0.000 0.449 307 E N 0.643 120.797 120.200 -0.077 0.000 2.118 307 E HA -0.174 6.273 4.350 3.494 0.000 0.195 307 E C 2.109 178.639 176.600 -0.117 0.000 0.992 307 E CA 1.029 57.392 56.400 -0.062 0.000 0.804 307 E CB -0.266 29.442 29.700 0.014 0.000 0.741 307 E HN 0.293 nan 8.360 nan 0.000 0.458 308 L N 1.673 122.821 121.223 -0.125 0.000 2.056 308 L HA -0.137 6.299 4.340 3.494 0.000 0.207 308 L C 1.680 178.366 176.870 -0.306 0.000 1.078 308 L CA 1.740 56.464 54.840 -0.193 0.000 0.749 308 L CB -0.077 41.939 42.059 -0.072 0.000 0.901 308 L HN -0.142 nan 8.230 nan 0.000 0.433 309 K N -0.285 119.740 120.400 -0.625 0.000 2.616 309 K HA -0.081 6.335 4.320 3.494 0.000 0.192 309 K C 1.627 178.037 176.600 -0.316 0.000 1.031 309 K CA 0.490 56.218 56.287 -0.932 0.000 1.004 309 K CB -0.101 31.677 32.500 -1.204 0.000 0.810 309 K HN 0.452 nan 8.250 nan 0.000 0.497 310 R N 0.241 120.643 120.500 -0.163 0.000 2.282 310 R HA 0.184 6.620 4.340 3.494 0.000 0.195 310 R C 0.453 176.766 176.300 0.022 0.000 0.909 310 R CA -0.086 55.981 56.100 -0.055 0.000 1.039 310 R CB 0.279 30.541 30.300 -0.065 0.000 1.015 310 R HN 0.059 nan 8.270 nan 0.000 0.513 311 L N 2.080 123.342 121.223 0.065 0.000 2.462 311 L HA 0.025 6.461 4.340 3.494 0.000 0.272 311 L C 1.039 178.003 176.870 0.157 0.000 1.166 311 L CA 0.041 54.947 54.840 0.109 0.000 0.880 311 L CB 0.692 42.857 42.059 0.176 0.000 1.142 311 L HN 0.026 nan 8.230 nan 0.000 0.473 312 E N 1.772 122.018 120.200 0.077 0.000 2.171 312 E HA -0.233 6.214 4.350 3.494 0.000 0.197 312 E C 2.058 178.688 176.600 0.050 0.000 0.997 312 E CA 1.287 57.725 56.400 0.062 0.000 0.810 312 E CB -0.101 29.604 29.700 0.009 0.000 0.738 312 E HN 0.439 nan 8.360 nan 0.000 0.467 313 R N -0.926 119.570 120.500 -0.008 0.000 2.092 313 R HA -0.158 6.278 4.340 3.494 0.000 0.231 313 R C 1.968 178.257 176.300 -0.017 0.000 1.119 313 R CA 1.494 57.484 56.100 -0.184 0.000 0.970 313 R CB -0.361 29.630 30.300 -0.515 0.000 0.864 313 R HN 0.362 nan 8.270 nan 0.000 0.440 314 W N 1.442 122.825 121.300 0.140 0.000 2.388 314 W HA -0.145 6.592 4.660 3.461 0.000 0.294 314 W C 1.790 178.413 176.519 0.174 0.000 1.212 314 W CA 1.397 58.950 57.345 0.346 0.000 1.271 314 W CB 0.055 29.709 29.460 0.324 0.000 1.126 314 W HN 0.141 nan 8.180 nan 0.000 0.535 315 Q N -0.278 119.705 119.800 0.305 0.000 2.079 315 Q HA -0.241 6.195 4.340 3.494 0.000 0.200 315 Q C 2.289 178.229 176.000 -0.099 0.000 0.974 315 Q CA 1.418 57.270 55.803 0.081 0.000 0.840 315 Q CB -0.448 28.428 28.738 0.229 0.000 0.898 315 Q HN 0.221 nan 8.270 nan 0.000 0.430 316 Q N 0.279 120.050 119.800 -0.049 0.000 2.046 316 Q HA -0.090 6.346 4.340 3.494 0.000 0.200 316 Q C 2.151 178.093 176.000 -0.096 0.000 0.975 316 Q CA 1.670 57.432 55.803 -0.069 0.000 0.836 316 Q CB -0.522 28.179 28.738 -0.061 0.000 0.896 316 Q HN 0.408 nan 8.270 nan 0.000 0.428 317 A N 1.003 123.763 122.820 -0.100 0.000 1.877 317 A HA -0.175 6.241 4.320 3.494 0.000 0.216 317 A C 2.359 179.874 177.584 -0.116 0.000 1.186 317 A CA 2.276 54.284 52.037 -0.049 0.000 0.620 317 A CB -0.654 18.397 19.000 0.084 0.000 0.822 317 A HN 0.495 nan 8.150 nan 0.000 0.443 318 S N 0.051 115.544 115.700 -0.345 0.000 2.406 318 S HA 0.126 6.692 4.470 3.494 0.000 0.228 318 S C 2.067 176.536 174.600 -0.218 0.000 1.020 318 S CA 1.136 59.113 58.200 -0.371 0.000 0.965 318 S CB -0.569 62.148 63.200 -0.805 0.000 0.798 318 S HN 0.829 nan 8.310 nan 0.000 0.488 319 A N 3.054 125.750 122.820 -0.207 0.000 1.898 319 A HA -0.054 6.362 4.320 3.494 0.000 0.216 319 A C 2.068 179.623 177.584 -0.048 0.000 1.181 319 A CA 1.572 53.547 52.037 -0.104 0.000 0.620 319 A CB -0.828 18.121 19.000 -0.084 0.000 0.819 319 A HN 0.524 nan 8.150 nan 0.000 0.442 320 N N -0.566 118.114 118.700 -0.034 0.000 2.381 320 N HA -0.054 6.782 4.740 3.494 0.000 0.182 320 N C 1.507 177.053 175.510 0.060 0.000 1.025 320 N CA 1.116 54.175 53.050 0.015 0.000 0.888 320 N CB -0.269 38.234 38.487 0.028 0.000 0.965 320 N HN 0.363 nan 8.380 nan 0.000 0.438 321 M N -0.011 119.624 119.600 0.058 0.000 2.248 321 M HA 0.025 6.601 4.480 3.494 0.000 0.265 321 M C 1.961 178.306 176.300 0.074 0.000 1.079 321 M CA 0.947 56.311 55.300 0.107 0.000 1.150 321 M CB -1.006 31.666 32.600 0.119 0.000 1.366 321 M HN 0.023 nan 8.290 nan 0.000 0.433 322 Q N 1.557 121.378 119.800 0.034 0.000 2.045 322 Q HA -0.195 6.241 4.340 3.494 0.000 0.206 322 Q C 2.033 178.051 176.000 0.030 0.000 0.991 322 Q CA 2.291 58.111 55.803 0.028 0.000 0.851 322 Q CB -0.466 28.276 28.738 0.007 0.000 0.911 322 Q HN 0.623 nan 8.270 nan 0.000 0.418 323 R N -0.545 119.964 120.500 0.015 0.000 2.189 323 R HA -0.064 6.372 4.340 3.494 0.000 0.218 323 R C 2.031 178.323 176.300 -0.013 0.000 1.074 323 R CA 1.131 57.226 56.100 -0.008 0.000 0.991 323 R CB -0.561 29.725 30.300 -0.023 0.000 0.883 323 R HN 0.308 nan 8.270 nan 0.000 0.457 324 L N 1.320 122.571 121.223 0.046 0.000 2.093 324 L HA -0.006 6.430 4.340 3.494 0.000 0.208 324 L C 2.060 179.046 176.870 0.194 0.000 1.085 324 L CA 1.464 56.364 54.840 0.101 0.000 0.755 324 L CB -0.190 41.990 42.059 0.200 0.000 0.904 324 L HN 0.234 nan 8.230 nan 0.000 0.435 325 I N -0.540 120.147 120.570 0.194 0.000 2.133 325 I HA -0.288 5.978 4.170 3.494 0.000 0.238 325 I C 2.383 178.603 176.117 0.171 0.000 1.074 325 I CA 1.511 62.966 61.300 0.259 0.000 1.342 325 I CB -0.366 37.707 38.000 0.121 0.000 1.053 325 I HN 0.295 nan 8.210 nan 0.000 0.404 326 E N 0.342 120.576 120.200 0.057 0.000 2.130 326 E HA -0.340 6.106 4.350 3.494 0.000 0.196 326 E C 2.109 178.660 176.600 -0.082 0.000 0.998 326 E CA 1.340 57.739 56.400 -0.000 0.000 0.806 326 E CB -0.241 29.448 29.700 -0.019 0.000 0.738 326 E HN 0.494 nan 8.360 nan 0.000 0.459 327 Q N -0.251 119.433 119.800 -0.194 0.000 2.297 327 Q HA -0.144 6.292 4.340 3.494 0.000 0.208 327 Q C 0.350 175.950 176.000 -0.668 0.000 0.981 327 Q CA 1.108 56.620 55.803 -0.484 0.000 0.876 327 Q CB 0.142 28.441 28.738 -0.732 0.000 0.921 327 Q HN 0.292 nan 8.270 nan 0.000 0.446 328 F N -0.137 119.703 119.950 -0.184 0.000 2.790 328 F HA 0.313 6.935 4.527 3.491 0.000 0.371 328 F C 0.353 176.037 175.800 -0.194 0.000 1.293 328 F CA -0.937 56.856 58.000 -0.345 0.000 1.205 328 F CB 0.916 39.359 39.000 -0.929 0.000 1.047 328 F HN -0.147 nan 8.300 nan 0.000 0.510 329 S N 0.000 115.738 115.700 0.063 0.000 2.498 329 S HA 0.000 6.566 4.470 3.494 0.000 0.327 329 S CA 0.000 58.248 58.200 0.080 0.000 1.107 329 S CB 0.000 63.224 63.200 0.040 0.000 0.593 329 S HN 0.000 nan 8.310 nan 0.000 0.517