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 1umz_1_A DATA FIRST_RESID 6 DATA SEQUENCE PVDVAFGRNY VPTWAFDHIK YFNGGNEIQL HLDKYTGTGF QSKGSYLFGH DATA SEQUENCE FSMQMKLVPG DSAGTVTAFY LSSQNSEHDE IDFEFLGNRT GQPYILQTNV DATA SEQUENCE FTGGKGDREQ RIYLWFDPTK EFHYYSVLWN MYMIVFLVDD VPIRVFKNCK DATA SEQUENCE DLGVKFPFNQ PMKIYSSLWN ADDWATRGGL EKTDWSKAPF IASYRSFHID DATA SEQUENCE GcEASVEAKF cATQGARWWD QKEFQDLDAF QYRRLSWVRQ KYTIYNYcTD DATA SEQUENCE RSRYPSMPPE cKRDRDI 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.038 177.300 -0.437 0.000 1.155 6 P CA 0.000 62.622 63.100 -0.797 0.000 0.800 6 P CB 0.000 31.345 31.700 -0.592 0.000 0.726 7 V N 1.887 121.596 119.914 -0.341 0.000 2.370 7 V HA 0.325 4.445 4.120 0.000 0.000 0.279 7 V C -0.094 176.063 176.094 0.105 0.000 1.029 7 V CA -0.533 61.757 62.300 -0.016 0.000 0.870 7 V CB 1.388 33.264 31.823 0.089 0.000 0.984 7 V HN 0.514 nan 8.190 nan 0.000 0.451 8 D N 3.967 124.424 120.400 0.095 0.000 2.348 8 D HA 0.423 5.063 4.640 0.000 0.000 0.253 8 D C 0.162 176.561 176.300 0.164 0.000 1.161 8 D CA 0.244 54.324 54.000 0.133 0.000 0.876 8 D CB 1.815 42.661 40.800 0.078 0.000 1.160 8 D HN 0.515 nan 8.370 nan 0.000 0.459 9 V N -1.328 118.731 119.914 0.242 0.000 3.156 9 V HA 0.901 5.021 4.120 0.000 0.000 0.311 9 V C -0.277 176.002 176.094 0.309 0.000 1.208 9 V CA -1.280 61.158 62.300 0.229 0.000 1.063 9 V CB 1.403 33.349 31.823 0.205 0.000 1.098 9 V HN 0.514 nan 8.190 nan 0.000 0.452 10 A N 0.072 123.011 122.820 0.199 0.000 2.322 10 A HA 0.603 4.923 4.320 0.000 0.000 0.269 10 A C 0.526 178.119 177.584 0.014 0.000 1.094 10 A CA 0.052 52.185 52.037 0.160 0.000 0.807 10 A CB 0.006 19.063 19.000 0.094 0.000 1.047 10 A HN 1.351 nan 8.150 nan 0.000 0.487 11 F N 2.355 122.007 119.950 -0.496 0.000 2.063 11 F HA -0.189 4.338 4.527 0.000 0.000 0.298 11 F C 2.057 177.660 175.800 -0.329 0.000 1.109 11 F CA 2.803 60.227 58.000 -0.961 0.000 1.212 11 F CB -0.457 37.937 39.000 -1.010 0.000 0.973 11 F HN 0.530 nan 8.300 nan 0.000 0.480 12 G N -0.268 108.533 108.800 0.002 0.000 2.559 12 G HA2 -0.238 3.723 3.960 0.000 0.000 0.216 12 G HA3 -0.238 3.723 3.960 0.000 0.000 0.216 12 G C 1.695 176.527 174.900 -0.113 0.000 1.126 12 G CA 0.530 45.603 45.100 -0.045 0.000 0.778 12 G HN 0.434 nan 8.290 nan 0.000 0.543 13 R N 0.141 120.588 120.500 -0.090 0.000 2.096 13 R HA -0.003 4.337 4.340 0.000 0.000 0.235 13 R C 1.800 178.024 176.300 -0.126 0.000 1.127 13 R CA 1.759 57.820 56.100 -0.066 0.000 0.968 13 R CB -0.209 30.089 30.300 -0.004 0.000 0.861 13 R HN 0.449 nan 8.270 nan 0.000 0.440 14 N N -2.453 116.114 118.700 -0.221 0.000 2.257 14 N HA 0.089 4.829 4.740 0.000 0.000 0.200 14 N C -0.949 174.147 175.510 -0.689 0.000 1.163 14 N CA -0.255 52.563 53.050 -0.388 0.000 0.891 14 N CB 0.879 39.127 38.487 -0.399 0.000 1.067 14 N HN -0.011 nan 8.380 nan 0.000 0.497 15 Y N 0.420 120.414 120.300 -0.510 0.000 2.545 15 Y HA 0.524 5.075 4.550 0.000 0.000 0.348 15 Y C -0.289 175.233 175.900 -0.630 0.000 1.002 15 Y CA -1.327 56.373 58.100 -0.667 0.000 1.039 15 Y CB 1.519 39.233 38.460 -1.243 0.000 1.271 15 Y HN -0.321 nan 8.280 nan 0.000 0.467 16 V N -0.236 119.634 119.914 -0.073 0.000 2.823 16 V HA 0.763 4.883 4.120 0.000 0.000 0.312 16 V C -2.972 173.294 176.094 0.286 0.000 1.072 16 V CA -3.058 59.292 62.300 0.083 0.000 0.937 16 V CB 1.929 33.778 31.823 0.043 0.000 1.013 16 V HN 0.503 nan 8.190 nan 0.000 0.430 17 P HA 0.296 nan 4.420 nan 0.000 0.275 17 P C 0.421 177.858 177.300 0.228 0.000 1.228 17 P CA 0.274 63.480 63.100 0.177 0.000 0.786 17 P CB 1.238 32.748 31.700 -0.316 0.000 0.927 18 T N -2.485 112.344 114.554 0.458 0.000 2.964 18 T HA 0.149 4.499 4.350 0.000 0.000 0.249 18 T C 0.009 175.145 174.700 0.726 0.000 1.000 18 T CA -0.152 62.282 62.100 0.557 0.000 0.992 18 T CB 0.194 69.324 68.868 0.437 0.000 1.087 18 T HN 0.489 nan 8.240 nan 0.000 0.489 19 W N 1.343 122.930 121.300 0.479 0.000 3.129 19 W HA 0.492 5.152 4.660 0.000 0.000 0.333 19 W C -1.036 175.725 176.519 0.403 0.000 1.141 19 W CA -0.616 56.949 57.345 0.367 0.000 1.224 19 W CB 1.850 31.478 29.460 0.280 0.000 1.393 19 W HN 0.495 nan 8.180 nan 0.000 0.499 20 A N 4.629 127.142 122.820 -0.511 0.000 2.303 20 A HA -0.298 4.022 4.320 0.000 0.000 0.286 20 A C 0.255 177.977 177.584 0.229 0.000 1.429 20 A CA 0.991 52.873 52.037 -0.258 0.000 0.738 20 A CB -2.063 16.806 19.000 -0.219 0.000 1.149 20 A HN 0.599 nan 8.150 nan 0.000 0.364 21 F N 1.180 121.112 119.950 -0.030 0.000 2.202 21 F HA -0.152 4.375 4.527 0.000 0.000 0.301 21 F C 2.166 178.007 175.800 0.069 0.000 1.082 21 F CA 1.755 59.788 58.000 0.055 0.000 1.313 21 F CB -0.497 38.521 39.000 0.031 0.000 1.024 21 F HN 0.756 nan 8.300 nan 0.000 0.495 22 D N -1.759 118.794 120.400 0.255 0.000 2.363 22 D HA -0.158 4.482 4.640 0.000 0.000 0.220 22 D C 1.397 177.732 176.300 0.058 0.000 0.994 22 D CA 0.880 54.958 54.000 0.131 0.000 0.890 22 D CB -1.138 39.708 40.800 0.076 0.000 0.906 22 D HN 0.390 nan 8.370 nan 0.000 0.530 23 H N -0.250 118.845 119.070 0.042 0.000 2.551 23 H HA 0.291 4.847 4.556 0.000 0.000 0.271 23 H C 0.181 175.518 175.328 0.015 0.000 0.984 23 H CA -0.126 55.948 56.048 0.043 0.000 1.164 23 H CB 1.148 31.005 29.762 0.160 0.000 1.437 23 H HN 0.133 nan 8.280 nan 0.000 0.550 24 I N 2.724 123.310 120.570 0.027 0.000 2.330 24 I HA 0.143 4.313 4.170 0.000 0.000 0.289 24 I C -0.336 175.561 176.117 -0.366 0.000 1.001 24 I CA -0.680 60.498 61.300 -0.202 0.000 1.193 24 I CB 1.291 39.062 38.000 -0.381 0.000 1.345 24 I HN -0.182 nan 8.210 nan 0.000 0.461 25 K N 6.769 126.959 120.400 -0.351 0.000 2.213 25 K HA 0.434 4.755 4.320 0.000 0.000 0.270 25 K C -1.256 175.070 176.600 -0.457 0.000 1.002 25 K CA -0.668 55.417 56.287 -0.337 0.000 0.868 25 K CB 1.586 33.978 32.500 -0.181 0.000 1.093 25 K HN 0.327 nan 8.250 nan 0.000 0.454 26 Y N 2.123 122.180 120.300 -0.404 0.000 2.328 26 Y HA 0.392 4.943 4.550 0.000 0.000 0.337 26 Y C -0.104 175.529 175.900 -0.444 0.000 1.008 26 Y CA -0.640 57.275 58.100 -0.309 0.000 1.129 26 Y CB 0.847 39.135 38.460 -0.286 0.000 1.185 26 Y HN 0.367 nan 8.280 nan 0.000 0.476 27 F N 0.321 120.324 119.950 0.088 0.000 2.561 27 F HA 0.359 4.886 4.527 0.000 0.000 0.321 27 F C 0.284 176.124 175.800 0.068 0.000 1.065 27 F CA -1.827 56.214 58.000 0.067 0.000 0.934 27 F CB 1.465 40.498 39.000 0.057 0.000 1.215 27 F HN 0.546 nan 8.300 nan 0.000 0.471 28 N N 0.965 119.808 118.700 0.238 0.000 2.714 28 N HA -0.167 4.573 4.740 0.000 0.000 0.252 28 N C 0.707 176.285 175.510 0.113 0.000 1.014 28 N CA 0.562 53.699 53.050 0.145 0.000 0.735 28 N CB -0.927 37.639 38.487 0.132 0.000 0.924 28 N HN 1.205 nan 8.380 nan 0.000 0.540 29 G N -1.609 107.240 108.800 0.081 0.000 2.168 29 G HA2 -0.065 3.896 3.960 0.000 0.000 0.257 29 G HA3 -0.065 3.896 3.960 0.000 0.000 0.257 29 G C 1.003 175.949 174.900 0.075 0.000 0.997 29 G CA 0.781 45.911 45.100 0.050 0.000 0.708 29 G HN 1.618 nan 8.290 nan 0.000 0.520 30 G N -1.063 107.822 108.800 0.141 0.000 2.175 30 G HA2 -0.302 3.659 3.960 0.000 0.000 0.244 30 G HA3 -0.302 3.659 3.960 0.000 0.000 0.244 30 G C 0.911 175.949 174.900 0.230 0.000 0.982 30 G CA 0.870 46.088 45.100 0.196 0.000 0.641 30 G HN 0.796 nan 8.290 nan 0.000 0.527 31 N N 0.615 119.453 118.700 0.229 0.000 2.381 31 N HA 0.054 4.794 4.740 0.000 0.000 0.182 31 N C 0.766 176.469 175.510 0.322 0.000 1.025 31 N CA 1.514 54.729 53.050 0.276 0.000 0.888 31 N CB 0.185 38.762 38.487 0.151 0.000 0.965 31 N HN 0.861 nan 8.380 nan 0.000 0.438 32 E N 0.277 120.655 120.200 0.296 0.000 2.292 32 E HA 0.436 4.786 4.350 0.000 0.000 0.272 32 E C -1.140 175.672 176.600 0.353 0.000 0.881 32 E CA -0.706 55.855 56.400 0.269 0.000 0.754 32 E CB 1.627 31.383 29.700 0.093 0.000 1.201 32 E HN 0.122 nan 8.360 nan 0.000 0.425 33 I N -0.224 120.557 120.570 0.352 0.000 2.892 33 I HA 0.528 4.698 4.170 0.000 0.000 0.306 33 I C -1.123 175.165 176.117 0.284 0.000 1.078 33 I CA -0.866 60.529 61.300 0.157 0.000 1.032 33 I CB 2.232 40.041 38.000 -0.318 0.000 1.229 33 I HN 0.428 nan 8.210 nan 0.000 0.435 34 Q N 4.264 124.217 119.800 0.254 0.000 2.340 34 Q HA 0.607 4.947 4.340 0.000 0.000 0.268 34 Q C -1.479 174.715 176.000 0.325 0.000 1.031 34 Q CA -0.769 55.245 55.803 0.351 0.000 0.804 34 Q CB 2.969 31.998 28.738 0.486 0.000 1.286 34 Q HN 0.585 nan 8.270 nan 0.000 0.448 35 L N 3.073 124.530 121.223 0.390 0.000 2.289 35 L HA 0.457 4.797 4.340 0.000 0.000 0.285 35 L C -0.616 176.527 176.870 0.455 0.000 1.049 35 L CA -0.701 54.380 54.840 0.402 0.000 0.804 35 L CB 0.612 42.912 42.059 0.403 0.000 1.195 35 L HN 0.560 nan 8.230 nan 0.000 0.428 36 H N 2.851 122.076 119.070 0.259 0.000 2.492 36 H HA 0.611 5.167 4.556 0.000 0.000 0.345 36 H C -0.896 174.660 175.328 0.380 0.000 1.136 36 H CA -0.523 55.685 56.048 0.267 0.000 1.202 36 H CB 2.097 31.951 29.762 0.153 0.000 1.524 36 H HN 0.304 nan 8.280 nan 0.000 0.506 37 L N 3.364 124.831 121.223 0.406 0.000 2.381 37 L HA 0.471 4.811 4.340 0.000 0.000 0.274 37 L C -1.151 175.992 176.870 0.456 0.000 0.988 37 L CA -0.442 54.620 54.840 0.371 0.000 0.824 37 L CB 1.232 43.487 42.059 0.325 0.000 1.263 37 L HN 0.865 nan 8.230 nan 0.000 0.410 38 D N 2.150 122.771 120.400 0.368 0.000 2.714 38 D HA 0.348 4.988 4.640 0.000 0.000 0.278 38 D C 0.293 176.554 176.300 -0.066 0.000 1.102 38 D CA -0.345 53.858 54.000 0.339 0.000 1.108 38 D CB 0.729 41.700 40.800 0.285 0.000 1.444 38 D HN 0.508 nan 8.370 nan 0.000 0.568 39 K N -0.854 119.263 120.400 -0.471 0.000 2.280 39 K HA -0.146 4.175 4.320 0.000 0.000 0.202 39 K C 0.901 176.949 176.600 -0.921 0.000 1.047 39 K CA 1.135 56.644 56.287 -1.296 0.000 0.942 39 K CB -0.455 31.281 32.500 -1.275 0.000 0.739 39 K HN 0.407 nan 8.250 nan 0.000 0.457 40 Y N 1.221 121.348 120.300 -0.289 0.000 2.347 40 Y HA 0.122 4.672 4.550 0.000 0.000 0.294 40 Y C 1.090 176.894 175.900 -0.160 0.000 1.117 40 Y CA 0.560 58.557 58.100 -0.172 0.000 1.184 40 Y CB 0.605 39.023 38.460 -0.069 0.000 1.047 40 Y HN 0.060 nan 8.280 nan 0.000 0.546 41 T N -1.072 113.420 114.554 -0.103 0.000 2.957 41 T HA 0.567 4.918 4.350 0.000 0.000 0.336 41 T C -0.014 174.414 174.700 -0.452 0.000 1.462 41 T CA -0.312 61.635 62.100 -0.256 0.000 1.073 41 T CB 0.845 69.707 68.868 -0.009 0.000 1.319 41 T HN 0.258 nan 8.240 nan 0.000 0.485 42 G N 0.873 109.110 108.800 -0.938 0.000 2.695 42 G HA2 0.718 4.678 3.960 0.000 0.000 0.213 42 G HA3 0.718 4.678 3.960 0.000 0.000 0.213 42 G C -0.277 174.826 174.900 0.338 0.000 1.406 42 G CA -0.013 44.899 45.100 -0.313 0.000 1.049 42 G HN 0.919 nan 8.290 nan 0.000 0.573 43 T N -3.003 111.924 114.554 0.621 0.000 2.749 43 T HA 0.628 4.979 4.350 0.000 0.000 0.310 43 T C -0.668 174.375 174.700 0.571 0.000 1.496 43 T CA 0.464 62.953 62.100 0.648 0.000 1.006 43 T CB 1.360 70.513 68.868 0.475 0.000 1.457 43 T HN 1.711 nan 8.240 nan 0.000 0.497 44 G N 0.918 110.030 108.800 0.519 0.000 2.576 44 G HA2 0.700 4.660 3.960 0.000 0.000 0.290 44 G HA3 0.700 4.660 3.960 0.000 0.000 0.290 44 G C -1.867 173.307 174.900 0.456 0.000 1.442 44 G CA -0.385 44.940 45.100 0.374 0.000 0.792 44 G HN 1.092 nan 8.290 nan 0.000 0.491 45 F N -1.451 118.662 119.950 0.271 0.000 2.685 45 F HA 0.899 5.426 4.527 0.000 0.000 0.315 45 F C -0.719 175.212 175.800 0.219 0.000 1.126 45 F CA -1.181 56.977 58.000 0.264 0.000 0.950 45 F CB 1.743 40.942 39.000 0.332 0.000 1.360 45 F HN 0.817 nan 8.300 nan 0.000 0.469 46 Q N 0.568 120.644 119.800 0.460 0.000 2.534 46 Q HA 0.584 4.925 4.340 0.000 0.000 0.290 46 Q C -1.585 174.564 176.000 0.250 0.000 0.991 46 Q CA -1.019 54.885 55.803 0.167 0.000 0.783 46 Q CB 2.020 30.689 28.738 -0.115 0.000 1.470 46 Q HN 0.993 nan 8.270 nan 0.000 0.406 47 S N 0.329 116.041 115.700 0.020 0.000 2.576 47 S HA 0.181 4.651 4.470 0.000 0.000 0.276 47 S C 0.476 174.981 174.600 -0.159 0.000 1.339 47 S CA -0.354 57.713 58.200 -0.221 0.000 1.039 47 S CB 1.153 64.230 63.200 -0.205 0.000 0.902 47 S HN 0.728 nan 8.310 nan 0.000 0.516 48 K N 2.006 122.296 120.400 -0.184 0.000 2.097 48 K HA 0.037 4.357 4.320 0.000 0.000 0.206 48 K C 1.229 177.754 176.600 -0.125 0.000 1.049 48 K CA 1.138 57.352 56.287 -0.122 0.000 0.933 48 K CB -0.476 31.951 32.500 -0.122 0.000 0.717 48 K HN 0.780 nan 8.250 nan 0.000 0.442 49 G N -0.118 108.606 108.800 -0.127 0.000 2.462 49 G HA2 0.352 4.313 3.960 0.000 0.000 0.319 49 G HA3 0.352 4.313 3.960 0.000 0.000 0.319 49 G C -0.887 173.781 174.900 -0.386 0.000 1.171 49 G CA -0.553 44.372 45.100 -0.293 0.000 0.920 49 G HN -0.022 nan 8.290 nan 0.000 0.499 50 S N -0.831 114.521 115.700 -0.580 0.000 2.537 50 S HA 0.689 5.159 4.470 0.000 0.000 0.301 50 S C -1.489 172.677 174.600 -0.723 0.000 1.092 50 S CA -0.231 57.708 58.200 -0.436 0.000 1.048 50 S CB 1.164 64.224 63.200 -0.234 0.000 1.053 50 S HN 0.458 nan 8.310 nan 0.000 0.501 51 Y N 0.808 121.111 120.300 0.005 0.000 2.524 51 Y HA 0.618 5.169 4.550 0.000 0.000 0.347 51 Y C -0.783 175.091 175.900 -0.042 0.000 1.005 51 Y CA -1.017 57.105 58.100 0.038 0.000 1.025 51 Y CB 1.337 39.932 38.460 0.224 0.000 1.275 51 Y HN 0.439 nan 8.280 nan 0.000 0.460 52 L N 4.676 125.818 121.223 -0.135 0.000 2.353 52 L HA 0.706 5.046 4.340 0.000 0.000 0.270 52 L C -1.643 174.609 176.870 -1.030 0.000 1.003 52 L CA -0.564 53.831 54.840 -0.741 0.000 0.862 52 L CB -0.541 41.166 42.059 -0.587 0.000 1.221 52 L HN 0.567 nan 8.230 nan 0.000 0.430 53 F N 1.707 120.791 119.950 -1.443 0.000 2.183 53 F HA 0.313 4.840 4.527 0.000 0.000 0.319 53 F C 0.747 176.108 175.800 -0.731 0.000 1.286 53 F CA 0.258 57.549 58.000 -1.182 0.000 0.916 53 F CB -1.526 37.035 39.000 -0.732 0.000 4.130 53 F HN 0.890 nan 8.300 nan 0.000 0.145 54 G N -0.099 108.118 108.800 -0.972 0.000 2.356 54 G HA2 0.404 4.364 3.960 0.000 0.000 0.288 54 G HA3 0.404 4.364 3.960 0.000 0.000 0.288 54 G C -2.238 171.871 174.900 -1.317 0.000 1.302 54 G CA -0.521 43.504 45.100 -1.791 0.000 0.887 54 G HN 1.349 nan 8.290 nan 0.000 0.521 55 H N -0.552 117.608 119.070 -1.515 0.000 2.658 55 H HA 0.669 5.225 4.556 0.000 0.000 0.337 55 H C -1.394 173.459 175.328 -0.792 0.000 1.009 55 H CA -0.749 54.894 56.048 -0.674 0.000 1.231 55 H CB 1.012 30.758 29.762 -0.026 0.000 1.508 55 H HN 0.282 nan 8.280 nan 0.000 0.517 56 F N 2.638 122.593 119.950 0.009 0.000 2.539 56 F HA 0.365 4.892 4.527 0.000 0.000 0.318 56 F C -0.048 175.912 175.800 0.266 0.000 1.135 56 F CA -0.661 57.382 58.000 0.073 0.000 0.915 56 F CB 2.291 41.363 39.000 0.119 0.000 1.176 56 F HN 0.296 nan 8.300 nan 0.000 0.440 57 S N 3.515 119.488 115.700 0.456 0.000 2.536 57 S HA 0.819 5.289 4.470 0.000 0.000 0.271 57 S C -1.544 173.210 174.600 0.256 0.000 1.134 57 S CA -0.426 58.011 58.200 0.395 0.000 0.897 57 S CB 1.418 64.766 63.200 0.247 0.000 1.094 57 S HN 0.625 nan 8.310 nan 0.000 0.473 58 M N 3.341 122.942 119.600 0.001 0.000 2.327 58 M HA 0.478 4.958 4.480 0.000 0.000 0.298 58 M C -1.227 174.939 176.300 -0.223 0.000 1.065 58 M CA -0.095 55.042 55.300 -0.272 0.000 0.916 58 M CB 2.153 34.256 32.600 -0.828 0.000 1.630 58 M HN 0.687 nan 8.290 nan 0.000 0.442 59 Q N 4.148 123.727 119.800 -0.368 0.000 2.279 59 Q HA 0.646 4.986 4.340 0.000 0.000 0.256 59 Q C -1.302 174.612 176.000 -0.144 0.000 0.937 59 Q CA 0.087 55.631 55.803 -0.431 0.000 0.933 59 Q CB 1.270 29.599 28.738 -0.681 0.000 1.189 59 Q HN 0.720 nan 8.270 nan 0.000 0.417 60 M N 2.314 121.893 119.600 -0.036 0.000 2.518 60 M HA 0.446 4.926 4.480 0.000 0.000 0.300 60 M C -0.975 175.116 176.300 -0.349 0.000 1.175 60 M CA -0.655 54.493 55.300 -0.253 0.000 0.890 60 M CB 2.650 34.908 32.600 -0.570 0.000 1.710 60 M HN 0.250 nan 8.290 nan 0.000 0.453 61 K N 2.716 122.698 120.400 -0.698 0.000 2.507 61 K HA 0.549 4.869 4.320 0.000 0.000 0.252 61 K C -1.490 174.750 176.600 -0.601 0.000 0.943 61 K CA -0.599 55.216 56.287 -0.786 0.000 0.808 61 K CB 1.423 33.086 32.500 -1.395 0.000 1.142 61 K HN 0.587 nan 8.250 nan 0.000 0.426 62 L N 2.803 123.694 121.223 -0.554 0.000 2.490 62 L HA 0.349 4.690 4.340 0.000 0.000 0.245 62 L C 0.223 176.951 176.870 -0.237 0.000 1.185 62 L CA -0.688 53.833 54.840 -0.533 0.000 0.813 62 L CB 1.157 42.638 42.059 -0.963 0.000 1.233 62 L HN 0.441 nan 8.230 nan 0.000 0.489 63 V N 3.443 123.338 119.914 -0.031 0.000 2.450 63 V HA 0.087 4.207 4.120 0.000 0.000 0.281 63 V C -1.739 174.423 176.094 0.115 0.000 1.019 63 V CA -0.913 61.436 62.300 0.083 0.000 1.062 63 V CB 0.390 32.318 31.823 0.175 0.000 0.979 63 V HN 0.646 nan 8.190 nan 0.000 0.477 64 P HA 0.386 nan 4.420 nan 0.000 0.276 64 P C 0.683 178.004 177.300 0.035 0.000 1.261 64 P CA 0.844 63.958 63.100 0.023 0.000 0.800 64 P CB 0.900 32.584 31.700 -0.026 0.000 1.066 65 G N 0.685 109.494 108.800 0.014 0.000 2.583 65 G HA2 -0.252 3.708 3.960 0.000 0.000 0.292 65 G HA3 -0.252 3.708 3.960 0.000 0.000 0.292 65 G C -0.373 174.527 174.900 -0.000 0.000 1.203 65 G CA 0.495 45.596 45.100 0.001 0.000 0.987 65 G HN 0.721 nan 8.290 nan 0.000 0.554 66 D N 1.308 121.715 120.400 0.012 0.000 2.336 66 D HA 0.486 5.126 4.640 0.000 0.000 0.249 66 D C 1.311 177.653 176.300 0.071 0.000 1.213 66 D CA 0.645 54.648 54.000 0.006 0.000 0.870 66 D CB 0.530 41.340 40.800 0.016 0.000 1.076 66 D HN 0.787 nan 8.370 nan 0.000 0.483 67 S N 2.050 117.688 115.700 -0.105 0.000 2.749 67 S HA 0.407 4.877 4.470 0.000 0.000 0.246 67 S C 0.646 174.972 174.600 -0.458 0.000 1.023 67 S CA -0.525 57.526 58.200 -0.248 0.000 1.012 67 S CB 0.340 63.415 63.200 -0.208 0.000 0.942 67 S HN 0.491 nan 8.310 nan 0.000 0.531 68 A N 1.045 123.634 122.820 -0.385 0.000 2.540 68 A HA 0.535 4.856 4.320 0.000 0.000 0.239 68 A C 1.607 178.896 177.584 -0.492 0.000 1.061 68 A CA 0.472 52.277 52.037 -0.385 0.000 0.758 68 A CB -0.969 17.865 19.000 -0.277 0.000 0.991 68 A HN 1.676 nan 8.150 nan 0.000 0.502 69 G N 1.394 109.935 108.800 -0.431 0.000 2.205 69 G HA2 -0.201 3.759 3.960 0.000 0.000 0.261 69 G HA3 -0.201 3.759 3.960 0.000 0.000 0.261 69 G C 0.596 175.222 174.900 -0.457 0.000 0.980 69 G CA 1.288 46.128 45.100 -0.432 0.000 0.632 69 G HN 2.181 nan 8.290 nan 0.000 0.533 70 T N -1.703 112.556 114.554 -0.491 0.000 2.928 70 T HA 0.703 5.053 4.350 0.000 0.000 0.284 70 T C -0.260 174.303 174.700 -0.227 0.000 1.008 70 T CA -0.331 61.544 62.100 -0.376 0.000 1.057 70 T CB 2.732 71.330 68.868 -0.450 0.000 1.018 70 T HN 0.843 nan 8.240 nan 0.000 0.493 71 V N 2.638 122.500 119.914 -0.085 0.000 2.444 71 V HA 0.463 4.583 4.120 0.000 0.000 0.294 71 V C 0.078 176.288 176.094 0.193 0.000 1.022 71 V CA -0.792 61.528 62.300 0.033 0.000 0.850 71 V CB 1.910 33.724 31.823 -0.016 0.000 0.992 71 V HN 1.144 nan 8.190 nan 0.000 0.426 72 T N 4.647 119.369 114.554 0.280 0.000 2.756 72 T HA 0.703 5.054 4.350 0.000 0.000 0.290 72 T C 0.069 175.044 174.700 0.459 0.000 0.985 72 T CA -0.206 62.093 62.100 0.331 0.000 0.955 72 T CB 1.348 70.337 68.868 0.200 0.000 0.930 72 T HN 0.895 nan 8.240 nan 0.000 0.451 73 A N 3.297 126.393 122.820 0.459 0.000 2.337 73 A HA 0.840 5.160 4.320 0.000 0.000 0.329 73 A C -1.186 176.793 177.584 0.659 0.000 1.146 73 A CA -0.679 51.676 52.037 0.530 0.000 0.800 73 A CB 0.807 20.071 19.000 0.439 0.000 1.220 73 A HN 0.739 nan 8.150 nan 0.000 0.472 74 F N 3.755 124.021 119.950 0.527 0.000 2.579 74 F HA 0.668 5.195 4.527 0.000 0.000 0.325 74 F C -1.414 174.711 175.800 0.542 0.000 1.162 74 F CA -1.372 56.886 58.000 0.431 0.000 0.946 74 F CB 1.152 40.365 39.000 0.354 0.000 1.211 74 F HN 0.694 nan 8.300 nan 0.000 0.447 75 Y N 4.175 124.418 120.300 -0.095 0.000 2.609 75 Y HA 0.784 5.334 4.550 0.000 0.000 0.336 75 Y C -2.429 173.381 175.900 -0.151 0.000 1.129 75 Y CA -1.936 56.077 58.100 -0.145 0.000 1.040 75 Y CB 1.003 39.463 38.460 -0.000 0.000 1.310 75 Y HN 0.408 nan 8.280 nan 0.000 0.460 76 L N 2.476 123.633 121.223 -0.110 0.000 2.325 76 L HA 0.801 5.141 4.340 0.000 0.000 0.278 76 L C -0.100 176.778 176.870 0.012 0.000 1.023 76 L CA -0.291 54.438 54.840 -0.185 0.000 0.811 76 L CB 1.986 43.769 42.059 -0.460 0.000 1.249 76 L HN 0.791 nan 8.230 nan 0.000 0.431 77 S N 0.379 116.151 115.700 0.121 0.000 2.536 77 S HA 0.697 5.167 4.470 0.000 0.000 0.271 77 S C -0.513 174.158 174.600 0.117 0.000 1.134 77 S CA -0.540 57.737 58.200 0.129 0.000 0.897 77 S CB 1.327 64.626 63.200 0.164 0.000 1.094 77 S HN 0.718 nan 8.310 nan 0.000 0.473 78 S N 3.327 119.066 115.700 0.065 0.000 2.661 78 S HA 0.430 4.901 4.470 0.000 0.000 0.265 78 S C 0.620 175.254 174.600 0.058 0.000 1.225 78 S CA -0.358 57.880 58.200 0.063 0.000 0.986 78 S CB 0.682 63.911 63.200 0.048 0.000 1.008 78 S HN 0.721 nan 8.310 nan 0.000 0.565 79 Q N 0.377 120.198 119.800 0.036 0.000 2.304 79 Q HA 0.243 4.583 4.340 0.000 0.000 0.204 79 Q C 0.104 176.091 176.000 -0.022 0.000 0.936 79 Q CA 0.661 56.465 55.803 0.001 0.000 0.878 79 Q CB -0.459 28.285 28.738 0.010 0.000 0.983 79 Q HN 0.676 nan 8.270 nan 0.000 0.516 80 N N 0.919 119.625 118.700 0.010 0.000 2.294 80 N HA 0.018 4.758 4.740 0.000 0.000 0.248 80 N C 0.254 175.773 175.510 0.014 0.000 1.300 80 N CA 0.180 53.235 53.050 0.008 0.000 0.925 80 N CB 0.164 38.665 38.487 0.023 0.000 1.188 80 N HN 0.085 nan 8.380 nan 0.000 0.512 81 S N -0.626 115.081 115.700 0.012 0.000 2.596 81 S HA 0.068 4.538 4.470 0.000 0.000 0.260 81 S C 0.022 174.662 174.600 0.067 0.000 1.336 81 S CA -0.429 57.790 58.200 0.031 0.000 0.993 81 S CB 0.203 63.412 63.200 0.015 0.000 0.923 81 S HN 0.539 nan 8.310 nan 0.000 0.567 82 E N 0.294 120.545 120.200 0.085 0.000 2.360 82 E HA -0.225 4.125 4.350 0.000 0.000 0.238 82 E C 0.167 176.812 176.600 0.075 0.000 1.186 82 E CA 0.822 57.266 56.400 0.074 0.000 0.719 82 E CB -2.101 27.631 29.700 0.054 0.000 1.236 82 E HN 0.894 nan 8.360 nan 0.000 0.386 83 H N 0.514 119.569 119.070 -0.024 0.000 2.679 83 H HA 0.338 4.894 4.556 0.000 0.000 0.369 83 H C -0.140 175.165 175.328 -0.038 0.000 1.178 83 H CA -0.006 56.011 56.048 -0.052 0.000 1.419 83 H CB 0.913 30.607 29.762 -0.114 0.000 1.458 83 H HN -0.088 nan 8.280 nan 0.000 0.605 84 D N 1.081 121.380 120.400 -0.167 0.000 2.198 84 D HA 0.352 4.992 4.640 0.000 0.000 0.247 84 D C -0.262 175.905 176.300 -0.221 0.000 1.010 84 D CA -0.402 53.453 54.000 -0.242 0.000 0.880 84 D CB 2.331 43.026 40.800 -0.176 0.000 1.209 84 D HN 0.707 nan 8.370 nan 0.000 0.451 85 E N 0.992 121.049 120.200 -0.238 0.000 2.363 85 E HA 0.448 4.798 4.350 0.000 0.000 0.281 85 E C -1.639 174.868 176.600 -0.156 0.000 0.953 85 E CA -0.556 55.754 56.400 -0.150 0.000 0.778 85 E CB 1.570 31.182 29.700 -0.147 0.000 1.220 85 E HN 0.309 nan 8.360 nan 0.000 0.431 86 I N 3.432 123.894 120.570 -0.180 0.000 2.439 86 I HA 0.366 4.536 4.170 0.000 0.000 0.285 86 I C -1.115 174.996 176.117 -0.010 0.000 1.021 86 I CA -0.741 60.453 61.300 -0.177 0.000 1.091 86 I CB 1.628 39.358 38.000 -0.450 0.000 1.242 86 I HN 0.349 nan 8.210 nan 0.000 0.439 87 D N 6.402 126.873 120.400 0.119 0.000 2.505 87 D HA 0.428 5.069 4.640 0.000 0.000 0.249 87 D C -0.981 175.397 176.300 0.130 0.000 1.082 87 D CA -0.190 53.895 54.000 0.142 0.000 0.839 87 D CB 2.399 43.233 40.800 0.057 0.000 1.317 87 D HN 0.117 nan 8.370 nan 0.000 0.497 88 F N 1.075 121.142 119.950 0.196 0.000 2.411 88 F HA 0.285 4.813 4.527 0.000 0.000 0.352 88 F C 0.708 176.533 175.800 0.042 0.000 1.123 88 F CA -0.506 57.545 58.000 0.085 0.000 1.044 88 F CB 1.527 40.632 39.000 0.175 0.000 1.135 88 F HN 0.018 nan 8.300 nan 0.000 0.461 89 E N 3.870 124.112 120.200 0.070 0.000 2.255 89 E HA 0.303 4.653 4.350 0.000 0.000 0.256 89 E C -1.437 175.176 176.600 0.022 0.000 0.887 89 E CA -0.617 55.868 56.400 0.141 0.000 0.782 89 E CB 1.435 31.268 29.700 0.222 0.000 1.214 89 E HN 0.343 nan 8.360 nan 0.000 0.417 90 F N 3.455 123.510 119.950 0.175 0.000 2.390 90 F HA 0.277 4.804 4.527 0.000 0.000 0.361 90 F C 0.045 175.988 175.800 0.238 0.000 1.124 90 F CA -0.674 57.438 58.000 0.186 0.000 1.149 90 F CB 0.512 39.534 39.000 0.036 0.000 1.160 90 F HN 0.213 nan 8.300 nan 0.000 0.501 91 L N 4.246 125.655 121.223 0.311 0.000 2.257 91 L HA 0.547 4.887 4.340 0.000 0.000 0.290 91 L C 0.828 177.540 176.870 -0.263 0.000 1.044 91 L CA -0.664 54.180 54.840 0.006 0.000 0.810 91 L CB 0.603 42.626 42.059 -0.061 0.000 1.193 91 L HN 0.709 nan 8.230 nan 0.000 0.425 92 G N 2.165 110.663 108.800 -0.503 0.000 2.588 92 G HA2 0.269 4.230 3.960 0.000 0.000 0.278 92 G HA3 0.269 4.230 3.960 0.000 0.000 0.278 92 G C -0.592 173.932 174.900 -0.625 0.000 1.307 92 G CA -0.248 44.265 45.100 -0.979 0.000 1.016 92 G HN 0.583 nan 8.290 nan 0.000 0.503 93 N N -1.836 116.533 118.700 -0.552 0.000 2.823 93 N HA 0.234 4.975 4.740 0.000 0.000 0.251 93 N C -0.541 174.824 175.510 -0.241 0.000 1.392 93 N CA -0.772 52.078 53.050 -0.334 0.000 0.864 93 N CB 1.582 39.899 38.487 -0.284 0.000 1.481 93 N HN 0.249 nan 8.380 nan 0.000 0.508 94 R N 0.299 120.695 120.500 -0.173 0.000 2.758 94 R HA 0.093 4.434 4.340 0.000 0.000 0.263 94 R C -0.121 176.118 176.300 -0.102 0.000 1.010 94 R CA 0.289 56.317 56.100 -0.121 0.000 1.114 94 R CB -0.509 29.734 30.300 -0.095 0.000 0.985 94 R HN 0.544 nan 8.270 nan 0.000 0.439 95 T N 1.099 115.610 114.554 -0.071 0.000 2.905 95 T HA 0.117 4.467 4.350 0.000 0.000 0.299 95 T C 1.310 175.978 174.700 -0.052 0.000 1.024 95 T CA 1.098 63.167 62.100 -0.052 0.000 1.151 95 T CB 0.244 69.090 68.868 -0.036 0.000 0.987 95 T HN 0.741 nan 8.240 nan 0.000 0.535 96 G N 2.275 111.048 108.800 -0.046 0.000 2.168 96 G HA2 -0.219 3.741 3.960 0.000 0.000 0.263 96 G HA3 -0.219 3.741 3.960 0.000 0.000 0.263 96 G C 0.052 174.914 174.900 -0.064 0.000 0.977 96 G CA -0.056 45.017 45.100 -0.044 0.000 0.659 96 G HN 0.661 nan 8.290 nan 0.000 0.533 97 Q N 0.198 119.947 119.800 -0.086 0.000 2.257 97 Q HA 0.523 4.863 4.340 0.000 0.000 0.262 97 Q C -2.433 173.477 176.000 -0.149 0.000 0.997 97 Q CA -1.937 53.798 55.803 -0.113 0.000 0.873 97 Q CB 2.022 30.698 28.738 -0.104 0.000 1.312 97 Q HN 0.269 nan 8.270 nan 0.000 0.450 98 P HA 0.124 nan 4.420 nan 0.000 0.276 98 P C -0.737 176.476 177.300 -0.147 0.000 1.230 98 P CA -0.223 62.711 63.100 -0.276 0.000 0.776 98 P CB 0.302 31.558 31.700 -0.739 0.000 0.888 99 Y N 1.832 122.060 120.300 -0.120 0.000 2.578 99 Y HA 0.082 4.633 4.550 0.000 0.000 0.339 99 Y C 1.133 177.091 175.900 0.096 0.000 1.231 99 Y CA 0.831 58.922 58.100 -0.016 0.000 1.461 99 Y CB 0.268 38.724 38.460 -0.008 0.000 1.323 99 Y HN 0.233 nan 8.280 nan 0.000 0.590 100 I N 4.537 125.300 120.570 0.321 0.000 2.412 100 I HA 0.153 4.324 4.170 0.000 0.000 0.296 100 I C -1.107 175.152 176.117 0.237 0.000 0.987 100 I CA -1.007 60.475 61.300 0.303 0.000 1.180 100 I CB 1.503 39.624 38.000 0.202 0.000 1.340 100 I HN 0.309 nan 8.210 nan 0.000 0.455 101 L N 7.209 128.509 121.223 0.128 0.000 2.259 101 L HA 0.337 4.677 4.340 0.000 0.000 0.288 101 L C -0.218 176.624 176.870 -0.046 0.000 1.051 101 L CA 0.182 54.974 54.840 -0.080 0.000 0.824 101 L CB 0.882 42.868 42.059 -0.121 0.000 1.206 101 L HN 0.582 nan 8.230 nan 0.000 0.429 102 Q N 3.174 122.943 119.800 -0.052 0.000 2.256 102 Q HA 0.547 4.887 4.340 0.000 0.000 0.254 102 Q C -0.750 175.181 176.000 -0.115 0.000 0.916 102 Q CA -0.474 55.314 55.803 -0.025 0.000 0.932 102 Q CB 1.038 29.821 28.738 0.076 0.000 1.207 102 Q HN 0.782 nan 8.270 nan 0.000 0.426 103 T N 1.061 115.492 114.554 -0.205 0.000 2.932 103 T HA 0.660 5.010 4.350 0.000 0.000 0.289 103 T C -0.585 173.935 174.700 -0.301 0.000 1.039 103 T CA -0.880 60.994 62.100 -0.377 0.000 1.024 103 T CB 1.710 70.066 68.868 -0.853 0.000 1.090 103 T HN 0.572 nan 8.240 nan 0.000 0.496 104 N N -0.435 118.105 118.700 -0.268 0.000 2.598 104 N HA 0.541 5.281 4.740 0.000 0.000 0.263 104 N C -2.128 173.264 175.510 -0.197 0.000 1.254 104 N CA -0.593 52.301 53.050 -0.261 0.000 0.863 104 N CB 2.385 40.763 38.487 -0.182 0.000 1.586 104 N HN 0.621 nan 8.380 nan 0.000 0.491 105 V N 2.466 122.146 119.914 -0.391 0.000 2.569 105 V HA 0.542 4.662 4.120 0.000 0.000 0.301 105 V C -1.067 174.717 176.094 -0.517 0.000 1.044 105 V CA -0.598 61.445 62.300 -0.428 0.000 0.874 105 V CB 1.057 32.398 31.823 -0.802 0.000 1.002 105 V HN 0.483 nan 8.190 nan 0.000 0.424 106 F N 2.615 122.308 119.950 -0.427 0.000 2.421 106 F HA 0.702 5.229 4.527 0.000 0.000 0.337 106 F C 0.724 176.279 175.800 -0.408 0.000 1.105 106 F CA -0.509 57.238 58.000 -0.423 0.000 1.049 106 F CB 2.150 40.825 39.000 -0.542 0.000 1.139 106 F HN 0.504 nan 8.300 nan 0.000 0.479 107 T N -1.063 113.400 114.554 -0.152 0.000 2.881 107 T HA 0.544 4.894 4.350 0.000 0.000 0.291 107 T C 0.387 175.062 174.700 -0.042 0.000 0.990 107 T CA -0.582 61.466 62.100 -0.086 0.000 0.976 107 T CB 1.300 70.170 68.868 0.004 0.000 0.970 107 T HN 1.167 nan 8.240 nan 0.000 0.438 108 G N 1.401 110.182 108.800 -0.031 0.000 2.249 108 G HA2 0.147 4.108 3.960 0.000 0.000 0.273 108 G HA3 0.147 4.108 3.960 0.000 0.000 0.273 108 G C 1.172 176.073 174.900 0.002 0.000 1.036 108 G CA 0.656 45.760 45.100 0.007 0.000 0.824 108 G HN 2.470 nan 8.290 nan 0.000 0.504 109 G N -1.364 107.405 108.800 -0.052 0.000 2.195 109 G HA2 -0.106 3.854 3.960 0.000 0.000 0.246 109 G HA3 -0.106 3.854 3.960 0.000 0.000 0.246 109 G C 0.306 175.269 174.900 0.106 0.000 0.984 109 G CA 1.034 46.154 45.100 0.032 0.000 0.633 109 G HN 1.681 nan 8.290 nan 0.000 0.525 110 K N 1.056 121.475 120.400 0.032 0.000 2.339 110 K HA 0.695 5.015 4.320 0.000 0.000 0.264 110 K C 1.140 177.576 176.600 -0.274 0.000 0.986 110 K CA 0.327 56.592 56.287 -0.038 0.000 0.866 110 K CB 0.932 33.408 32.500 -0.040 0.000 1.103 110 K HN 0.287 nan 8.250 nan 0.000 0.441 111 G N 1.675 110.092 108.800 -0.637 0.000 3.226 111 G HA2 0.120 4.080 3.960 0.000 0.000 0.190 111 G HA3 0.120 4.080 3.960 0.000 0.000 0.190 111 G C -0.704 173.778 174.900 -0.696 0.000 1.988 111 G CA -0.059 44.242 45.100 -1.332 0.000 0.859 111 G HN 0.812 nan 8.290 nan 0.000 0.631 112 D N -0.272 119.760 120.400 -0.613 0.000 2.772 112 D HA -0.126 4.514 4.640 0.000 0.000 0.233 112 D C 0.380 176.476 176.300 -0.341 0.000 1.143 112 D CA 0.641 54.461 54.000 -0.299 0.000 0.700 112 D CB -0.547 40.207 40.800 -0.076 0.000 1.076 112 D HN 0.394 nan 8.370 nan 0.000 0.430 113 R N 0.399 120.505 120.500 -0.657 0.000 2.816 113 R HA 0.153 4.494 4.340 0.000 0.000 0.382 113 R C -0.207 175.661 176.300 -0.720 0.000 1.140 113 R CA -0.492 54.874 56.100 -1.224 0.000 1.050 113 R CB 0.598 30.145 30.300 -1.254 0.000 1.396 113 R HN 0.058 nan 8.270 nan 0.000 0.583 114 E N 1.883 121.927 120.200 -0.260 0.000 2.376 114 E HA 0.006 4.356 4.350 0.000 0.000 0.266 114 E C -0.291 176.430 176.600 0.202 0.000 1.009 114 E CA 0.679 57.062 56.400 -0.028 0.000 0.902 114 E CB 0.637 30.349 29.700 0.019 0.000 0.972 114 E HN 0.119 nan 8.360 nan 0.000 0.439 115 Q N 2.445 122.297 119.800 0.087 0.000 2.377 115 Q HA 0.573 4.913 4.340 0.000 0.000 0.271 115 Q C -0.582 175.473 176.000 0.091 0.000 1.077 115 Q CA -0.877 55.001 55.803 0.124 0.000 0.820 115 Q CB 2.445 31.194 28.738 0.018 0.000 1.347 115 Q HN 0.311 nan 8.270 nan 0.000 0.444 116 R N 1.768 122.347 120.500 0.132 0.000 2.561 116 R HA 0.613 4.953 4.340 0.000 0.000 0.297 116 R C -0.678 175.643 176.300 0.035 0.000 0.969 116 R CA -0.527 55.620 56.100 0.079 0.000 0.879 116 R CB 1.576 31.936 30.300 0.099 0.000 1.178 116 R HN 0.640 nan 8.270 nan 0.000 0.445 117 I N -1.597 119.004 120.570 0.052 0.000 2.785 117 I HA 0.535 4.705 4.170 0.000 0.000 0.302 117 I C -0.997 175.225 176.117 0.174 0.000 1.069 117 I CA -1.187 60.169 61.300 0.094 0.000 1.045 117 I CB 1.488 39.599 38.000 0.184 0.000 1.236 117 I HN 0.301 nan 8.210 nan 0.000 0.429 118 Y N 3.508 123.915 120.300 0.179 0.000 2.326 118 Y HA 0.621 5.171 4.550 0.000 0.000 0.324 118 Y C 0.199 176.177 175.900 0.129 0.000 1.291 118 Y CA -1.168 57.027 58.100 0.157 0.000 1.348 118 Y CB 0.875 39.452 38.460 0.195 0.000 1.294 118 Y HN 0.426 nan 8.280 nan 0.000 0.525 119 L N 0.380 121.619 121.223 0.026 0.000 2.332 119 L HA 0.252 4.592 4.340 0.000 0.000 0.269 119 L C -0.099 176.535 176.870 -0.392 0.000 1.016 119 L CA -0.783 53.714 54.840 -0.572 0.000 0.809 119 L CB 1.240 42.556 42.059 -1.237 0.000 1.280 119 L HN 0.865 nan 8.230 nan 0.000 0.447 120 W N 1.111 122.114 121.300 -0.496 0.000 3.305 120 W HA 0.448 5.108 4.660 0.000 0.000 0.392 120 W C -0.520 176.050 176.519 0.085 0.000 1.121 120 W CA -0.902 56.366 57.345 -0.128 0.000 1.909 120 W CB -0.587 28.763 29.460 -0.183 0.000 1.065 120 W HN 0.197 nan 8.180 nan 0.000 0.714 121 F N -1.873 117.988 119.950 -0.149 0.000 2.773 121 F HA 0.375 4.903 4.527 0.000 0.000 0.314 121 F C -0.964 174.741 175.800 -0.159 0.000 1.160 121 F CA -2.108 55.821 58.000 -0.118 0.000 0.920 121 F CB 0.712 39.591 39.000 -0.201 0.000 1.323 121 F HN -0.268 nan 8.300 nan 0.000 0.457 122 D N 3.082 123.557 120.400 0.125 0.000 2.339 122 D HA 0.312 4.952 4.640 0.000 0.000 0.241 122 D C -1.695 174.668 176.300 0.105 0.000 1.183 122 D CA -2.436 51.585 54.000 0.034 0.000 0.859 122 D CB 1.486 42.318 40.800 0.054 0.000 1.067 122 D HN 0.361 nan 8.370 nan 0.000 0.484 123 P HA -0.054 nan 4.420 nan 0.000 0.237 123 P C 0.958 178.152 177.300 -0.175 0.000 1.178 123 P CA 0.624 63.706 63.100 -0.030 0.000 0.766 123 P CB 0.025 31.579 31.700 -0.243 0.000 0.876 124 T N -4.304 110.165 114.554 -0.141 0.000 3.081 124 T HA 0.109 4.460 4.350 0.000 0.000 0.250 124 T C 1.773 176.395 174.700 -0.131 0.000 1.100 124 T CA 0.318 62.325 62.100 -0.155 0.000 1.038 124 T CB -0.209 68.625 68.868 -0.057 0.000 0.962 124 T HN 0.053 nan 8.240 nan 0.000 0.516 125 K N 0.380 120.743 120.400 -0.062 0.000 2.202 125 K HA 0.128 4.448 4.320 0.000 0.000 0.201 125 K C 0.117 176.675 176.600 -0.069 0.000 1.051 125 K CA 0.663 56.925 56.287 -0.042 0.000 0.977 125 K CB 0.421 32.934 32.500 0.021 0.000 0.792 125 K HN 0.308 nan 8.250 nan 0.000 0.469 126 E N -0.573 119.593 120.200 -0.056 0.000 2.429 126 E HA 0.195 4.545 4.350 0.000 0.000 0.276 126 E C -1.092 175.411 176.600 -0.163 0.000 0.953 126 E CA -0.775 55.567 56.400 -0.097 0.000 0.787 126 E CB 0.883 30.530 29.700 -0.089 0.000 1.307 126 E HN -0.062 nan 8.360 nan 0.000 0.458 127 F N 1.447 121.279 119.950 -0.197 0.000 2.484 127 F HA 0.169 4.696 4.527 0.000 0.000 0.360 127 F C 1.167 176.692 175.800 -0.459 0.000 1.101 127 F CA 0.555 58.394 58.000 -0.269 0.000 1.251 127 F CB 0.513 39.311 39.000 -0.336 0.000 1.132 127 F HN 0.095 nan 8.300 nan 0.000 0.570 128 H N 1.778 120.694 119.070 -0.257 0.000 2.797 128 H HA 0.266 4.823 4.556 0.000 0.000 0.372 128 H C -1.260 173.711 175.328 -0.594 0.000 1.168 128 H CA -0.883 54.883 56.048 -0.469 0.000 1.163 128 H CB 1.858 31.213 29.762 -0.678 0.000 1.778 128 H HN 0.426 nan 8.280 nan 0.000 0.551 129 Y N 0.848 120.930 120.300 -0.362 0.000 2.313 129 Y HA 0.157 4.707 4.550 0.000 0.000 0.332 129 Y C -0.534 175.072 175.900 -0.489 0.000 1.071 129 Y CA -0.045 57.886 58.100 -0.282 0.000 1.169 129 Y CB 0.588 38.979 38.460 -0.116 0.000 1.192 129 Y HN 0.375 nan 8.280 nan 0.000 0.487 130 Y N 1.118 121.508 120.300 0.149 0.000 2.338 130 Y HA 0.568 5.118 4.550 0.000 0.000 0.333 130 Y C -0.202 175.829 175.900 0.219 0.000 0.968 130 Y CA -0.720 57.407 58.100 0.044 0.000 1.123 130 Y CB 1.906 40.196 38.460 -0.283 0.000 1.165 130 Y HN 0.431 nan 8.280 nan 0.000 0.452 131 S N 1.743 117.775 115.700 0.552 0.000 2.569 131 S HA 0.763 5.233 4.470 0.000 0.000 0.280 131 S C -1.257 173.762 174.600 0.698 0.000 1.111 131 S CA -0.859 57.708 58.200 0.613 0.000 0.887 131 S CB 2.169 65.670 63.200 0.502 0.000 1.095 131 S HN 0.262 nan 8.310 nan 0.000 0.476 132 V N 2.563 122.829 119.914 0.587 0.000 2.487 132 V HA 0.520 4.640 4.120 0.000 0.000 0.298 132 V C -1.031 175.347 176.094 0.473 0.000 1.028 132 V CA -0.649 61.885 62.300 0.391 0.000 0.860 132 V CB 1.506 33.454 31.823 0.209 0.000 0.991 132 V HN 0.715 nan 8.190 nan 0.000 0.427 133 L N 5.526 126.972 121.223 0.370 0.000 2.287 133 L HA 0.673 5.013 4.340 0.000 0.000 0.287 133 L C -1.390 175.676 176.870 0.327 0.000 1.022 133 L CA -0.095 54.921 54.840 0.294 0.000 0.814 133 L CB 1.189 43.389 42.059 0.236 0.000 1.217 133 L HN 0.786 nan 8.230 nan 0.000 0.420 134 W N 7.737 129.076 121.300 0.064 0.000 2.499 134 W HA 0.495 5.156 4.660 0.000 0.000 0.320 134 W C -0.994 175.613 176.519 0.147 0.000 1.010 134 W CA -1.129 56.317 57.345 0.169 0.000 1.267 134 W CB 0.929 30.509 29.460 0.199 0.000 1.316 134 W HN 0.772 nan 8.180 nan 0.000 0.431 135 N N 3.865 122.724 118.700 0.265 0.000 3.102 135 N HA 0.319 5.059 4.740 0.000 0.000 0.299 135 N C 1.083 176.427 175.510 -0.276 0.000 1.482 135 N CA -0.798 52.104 53.050 -0.247 0.000 0.785 135 N CB 1.234 39.712 38.487 -0.016 0.000 1.680 135 N HN 0.398 nan 8.380 nan 0.000 0.594 136 M N -1.491 117.604 119.600 -0.840 0.000 2.460 136 M HA 0.026 4.507 4.480 0.000 0.000 0.263 136 M C 0.255 176.339 176.300 -0.360 0.000 1.071 136 M CA 1.095 56.078 55.300 -0.527 0.000 1.096 136 M CB -0.608 31.581 32.600 -0.687 0.000 1.408 136 M HN 0.486 nan 8.290 nan 0.000 0.463 137 Y N 1.627 121.913 120.300 -0.023 0.000 2.436 137 Y HA 0.410 4.960 4.550 0.000 0.000 0.288 137 Y C 1.093 176.969 175.900 -0.040 0.000 1.112 137 Y CA 0.134 58.201 58.100 -0.055 0.000 1.220 137 Y CB 0.137 38.619 38.460 0.036 0.000 1.073 137 Y HN 0.388 nan 8.280 nan 0.000 0.552 138 M N -1.652 118.195 119.600 0.412 0.000 2.853 138 M HA 0.475 4.955 4.480 0.000 0.000 0.273 138 M C -2.225 174.522 176.300 0.746 0.000 1.128 138 M CA -0.756 54.879 55.300 0.558 0.000 0.814 138 M CB 2.017 34.850 32.600 0.388 0.000 1.667 138 M HN -0.184 nan 8.290 nan 0.000 0.519 139 I N 2.059 123.044 120.570 0.693 0.000 2.406 139 I HA 0.636 4.806 4.170 0.000 0.000 0.290 139 I C -0.981 175.365 176.117 0.382 0.000 0.999 139 I CA -1.077 60.498 61.300 0.458 0.000 1.124 139 I CB 2.164 40.332 38.000 0.281 0.000 1.289 139 I HN 0.470 nan 8.210 nan 0.000 0.441 140 V N 6.434 126.523 119.914 0.292 0.000 2.459 140 V HA 0.415 4.535 4.120 0.000 0.000 0.295 140 V C -0.593 175.661 176.094 0.267 0.000 1.029 140 V CA -0.638 61.859 62.300 0.328 0.000 0.874 140 V CB 1.448 33.454 31.823 0.305 0.000 0.985 140 V HN 0.338 nan 8.190 nan 0.000 0.438 141 F N 5.199 125.300 119.950 0.252 0.000 2.404 141 F HA 0.707 5.234 4.527 0.000 0.000 0.354 141 F C -0.104 175.940 175.800 0.407 0.000 1.122 141 F CA -0.572 57.604 58.000 0.293 0.000 1.080 141 F CB 1.224 40.245 39.000 0.035 0.000 1.131 141 F HN 0.206 nan 8.300 nan 0.000 0.471 142 L N 3.669 125.319 121.223 0.712 0.000 2.362 142 L HA 0.705 5.045 4.340 0.000 0.000 0.271 142 L C -0.819 176.428 176.870 0.628 0.000 1.002 142 L CA -0.799 54.387 54.840 0.577 0.000 0.818 142 L CB 2.142 44.470 42.059 0.447 0.000 1.298 142 L HN 0.229 nan 8.230 nan 0.000 0.420 143 V N 2.561 122.808 119.914 0.556 0.000 2.334 143 V HA 0.373 4.493 4.120 0.000 0.000 0.281 143 V C -0.098 176.223 176.094 0.379 0.000 1.016 143 V CA -0.467 62.093 62.300 0.433 0.000 0.832 143 V CB 0.814 32.959 31.823 0.537 0.000 0.999 143 V HN 0.899 nan 8.190 nan 0.000 0.439 144 D N 4.194 124.716 120.400 0.203 0.000 3.771 144 D HA -0.270 4.370 4.640 0.000 0.000 0.145 144 D C 0.889 177.320 176.300 0.219 0.000 0.892 144 D CA 2.129 56.256 54.000 0.210 0.000 1.080 144 D CB -0.404 40.532 40.800 0.226 0.000 0.498 144 D HN 0.909 nan 8.370 nan 0.000 0.499 145 D N 0.732 121.257 120.400 0.208 0.000 2.340 145 D HA 0.186 4.826 4.640 0.000 0.000 0.217 145 D C 0.344 176.741 176.300 0.163 0.000 1.081 145 D CA -0.061 54.041 54.000 0.171 0.000 0.842 145 D CB -0.030 40.852 40.800 0.137 0.000 0.934 145 D HN 0.189 nan 8.370 nan 0.000 0.511 146 V N 1.764 121.819 119.914 0.234 0.000 2.406 146 V HA 0.332 4.452 4.120 0.000 0.000 0.272 146 V C -2.284 173.963 176.094 0.254 0.000 1.043 146 V CA -1.708 60.696 62.300 0.173 0.000 0.915 146 V CB 1.339 33.263 31.823 0.168 0.000 0.988 146 V HN -0.026 nan 8.190 nan 0.000 0.466 147 P HA 0.297 nan 4.420 nan 0.000 0.281 147 P C 0.653 178.094 177.300 0.234 0.000 1.252 147 P CA -0.086 63.142 63.100 0.214 0.000 0.778 147 P CB 0.658 32.422 31.700 0.107 0.000 0.895 148 I N 0.823 121.583 120.570 0.318 0.000 4.070 148 I HA 0.430 4.600 4.170 0.000 0.000 0.328 148 I C 0.510 176.732 176.117 0.175 0.000 1.298 148 I CA 0.022 61.486 61.300 0.273 0.000 1.173 148 I CB 0.322 38.532 38.000 0.350 0.000 1.051 148 I HN 0.191 nan 8.210 nan 0.000 0.409 149 R N 1.044 121.673 120.500 0.216 0.000 2.664 149 R HA 0.625 4.965 4.340 0.000 0.000 0.260 149 R C -2.316 174.194 176.300 0.351 0.000 1.062 149 R CA -0.529 55.675 56.100 0.174 0.000 0.902 149 R CB 2.257 32.479 30.300 -0.130 0.000 1.258 149 R HN -0.037 nan 8.270 nan 0.000 0.465 150 V N 3.374 123.483 119.914 0.326 0.000 2.709 150 V HA 0.566 4.686 4.120 0.000 0.000 0.308 150 V C -1.227 175.133 176.094 0.443 0.000 1.062 150 V CA -0.700 61.832 62.300 0.387 0.000 0.901 150 V CB 1.737 33.732 31.823 0.286 0.000 1.003 150 V HN 0.671 nan 8.190 nan 0.000 0.425 151 F N 5.019 125.188 119.950 0.365 0.000 2.434 151 F HA 0.577 5.104 4.527 0.000 0.000 0.355 151 F C 0.276 176.341 175.800 0.441 0.000 1.115 151 F CA -0.576 57.638 58.000 0.355 0.000 1.010 151 F CB 0.883 40.087 39.000 0.341 0.000 1.234 151 F HN 0.337 nan 8.300 nan 0.000 0.439 152 K N 3.224 123.614 120.400 -0.016 0.000 2.154 152 K HA 0.117 4.437 4.320 0.000 0.000 0.264 152 K C -0.191 176.307 176.600 -0.171 0.000 1.008 152 K CA -0.643 55.648 56.287 0.006 0.000 0.937 152 K CB 0.752 33.235 32.500 -0.028 0.000 1.002 152 K HN 0.552 nan 8.250 nan 0.000 0.469 153 N N 1.493 119.956 118.700 -0.395 0.000 2.406 153 N HA -0.044 4.696 4.740 0.000 0.000 0.265 153 N C -0.686 174.649 175.510 -0.292 0.000 1.203 153 N CA 0.001 52.617 53.050 -0.725 0.000 0.945 153 N CB -0.173 37.667 38.487 -1.078 0.000 1.165 153 N HN 0.342 nan 8.380 nan 0.000 0.485 154 C N 4.512 123.702 119.300 -0.183 0.000 2.557 154 C HA 0.278 4.738 4.460 0.000 0.000 0.281 154 C C 1.727 176.676 174.990 -0.068 0.000 1.490 154 C CA -0.718 58.229 59.018 -0.118 0.000 1.771 154 C CB -0.744 26.920 27.740 -0.126 0.000 2.887 154 C HN 0.703 nan 8.230 nan 0.000 0.527 155 K N 1.748 122.097 120.400 -0.085 0.000 2.209 155 K HA -0.154 4.166 4.320 0.000 0.000 0.204 155 K C 1.707 178.273 176.600 -0.056 0.000 1.048 155 K CA 1.618 57.867 56.287 -0.063 0.000 0.940 155 K CB -0.062 32.361 32.500 -0.130 0.000 0.729 155 K HN 0.712 nan 8.250 nan 0.000 0.451 156 D N 1.022 121.383 120.400 -0.065 0.000 2.263 156 D HA -0.181 4.459 4.640 0.000 0.000 0.208 156 D C 1.462 177.743 176.300 -0.032 0.000 0.971 156 D CA 0.926 54.898 54.000 -0.045 0.000 0.867 156 D CB -0.259 40.515 40.800 -0.043 0.000 0.929 156 D HN 0.249 nan 8.370 nan 0.000 0.492 157 L N -0.618 120.586 121.223 -0.032 0.000 2.628 157 L HA 0.353 4.693 4.340 0.000 0.000 0.229 157 L C 1.532 178.397 176.870 -0.009 0.000 1.137 157 L CA 0.231 55.058 54.840 -0.022 0.000 0.909 157 L CB 0.027 42.069 42.059 -0.029 0.000 1.137 157 L HN 0.198 nan 8.230 nan 0.000 0.470 158 G N 0.399 109.196 108.800 -0.005 0.000 2.143 158 G HA2 -0.243 3.717 3.960 0.000 0.000 0.249 158 G HA3 -0.243 3.717 3.960 0.000 0.000 0.249 158 G C 0.163 175.081 174.900 0.030 0.000 0.981 158 G CA 0.066 45.172 45.100 0.010 0.000 0.665 158 G HN 0.138 nan 8.290 nan 0.000 0.528 159 V N 0.727 120.662 119.914 0.035 0.000 2.509 159 V HA 0.432 4.552 4.120 0.000 0.000 0.284 159 V C 0.934 177.106 176.094 0.131 0.000 1.047 159 V CA -0.599 61.749 62.300 0.080 0.000 0.952 159 V CB 1.537 33.402 31.823 0.070 0.000 0.988 159 V HN 0.345 nan 8.190 nan 0.000 0.469 160 K N 3.059 123.564 120.400 0.174 0.000 2.219 160 K HA 0.501 4.821 4.320 0.000 0.000 0.258 160 K C -0.874 175.973 176.600 0.412 0.000 1.008 160 K CA -0.025 56.395 56.287 0.223 0.000 0.928 160 K CB 0.677 33.274 32.500 0.162 0.000 0.983 160 K HN 0.550 nan 8.250 nan 0.000 0.484 161 F N 2.123 122.221 119.950 0.247 0.000 2.608 161 F HA 0.302 4.829 4.527 0.000 0.000 0.309 161 F C -2.435 173.602 175.800 0.394 0.000 1.103 161 F CA -2.485 55.747 58.000 0.387 0.000 0.954 161 F CB 1.757 40.967 39.000 0.350 0.000 1.267 161 F HN 0.348 nan 8.300 nan 0.000 0.444 162 P HA 0.058 nan 4.420 nan 0.000 0.263 162 P C -0.430 177.164 177.300 0.489 0.000 1.247 162 P CA 0.713 63.789 63.100 -0.040 0.000 0.876 162 P CB 0.013 31.442 31.700 -0.452 0.000 0.928 163 F N 4.133 124.312 119.950 0.382 0.000 2.699 163 F HA 0.106 4.633 4.527 0.000 0.000 0.295 163 F C 0.842 176.786 175.800 0.241 0.000 1.052 163 F CA 0.258 58.558 58.000 0.500 0.000 1.239 163 F CB 0.419 39.733 39.000 0.523 0.000 1.018 163 F HN 0.172 nan 8.300 nan 0.000 0.627 164 N N -0.768 118.064 118.700 0.221 0.000 2.167 164 N HA 0.136 4.876 4.740 0.000 0.000 0.234 164 N C -1.048 174.492 175.510 0.049 0.000 1.312 164 N CA -0.223 52.860 53.050 0.054 0.000 0.861 164 N CB -0.223 38.359 38.487 0.159 0.000 1.217 164 N HN 0.156 nan 8.380 nan 0.000 0.504 165 Q N 1.190 121.041 119.800 0.086 0.000 2.372 165 Q HA 0.430 4.770 4.340 0.000 0.000 0.259 165 Q C -2.617 173.432 176.000 0.082 0.000 0.993 165 Q CA -1.926 53.917 55.803 0.067 0.000 0.854 165 Q CB 1.759 30.539 28.738 0.070 0.000 1.231 165 Q HN 0.136 nan 8.270 nan 0.000 0.462 166 P HA -0.007 nan 4.420 nan 0.000 0.267 166 P C -0.668 176.677 177.300 0.075 0.000 1.200 166 P CA 0.635 63.757 63.100 0.037 0.000 0.772 166 P CB 0.618 32.282 31.700 -0.060 0.000 0.855 167 M N 1.620 121.299 119.600 0.131 0.000 2.530 167 M HA 0.389 4.869 4.480 0.000 0.000 0.307 167 M C 0.147 176.462 176.300 0.026 0.000 1.161 167 M CA -0.802 54.527 55.300 0.050 0.000 0.903 167 M CB 2.633 35.183 32.600 -0.084 0.000 1.711 167 M HN 0.151 nan 8.290 nan 0.000 0.451 168 K N 1.384 121.766 120.400 -0.031 0.000 2.095 168 K HA 0.657 4.977 4.320 0.000 0.000 0.252 168 K C -1.089 175.302 176.600 -0.350 0.000 0.977 168 K CA -0.721 55.447 56.287 -0.199 0.000 0.900 168 K CB 1.575 33.845 32.500 -0.382 0.000 1.060 168 K HN 0.435 nan 8.250 nan 0.000 0.449 169 I N 2.090 122.455 120.570 -0.342 0.000 2.353 169 I HA 0.213 4.383 4.170 0.000 0.000 0.293 169 I C -0.771 175.099 176.117 -0.412 0.000 0.992 169 I CA -0.243 60.906 61.300 -0.253 0.000 1.268 169 I CB 0.402 38.461 38.000 0.098 0.000 1.387 169 I HN 0.362 nan 8.210 nan 0.000 0.478 170 Y N 3.255 123.359 120.300 -0.327 0.000 2.499 170 Y HA 0.708 5.258 4.550 0.000 0.000 0.347 170 Y C 0.196 175.806 175.900 -0.483 0.000 0.987 170 Y CA -0.716 57.065 58.100 -0.532 0.000 1.044 170 Y CB 2.319 40.092 38.460 -1.146 0.000 1.245 170 Y HN 0.497 nan 8.280 nan 0.000 0.461 171 S N 1.147 116.578 115.700 -0.449 0.000 2.564 171 S HA 0.867 5.338 4.470 0.000 0.000 0.274 171 S C -1.369 173.104 174.600 -0.212 0.000 1.124 171 S CA -0.463 57.544 58.200 -0.323 0.000 0.869 171 S CB 1.092 63.957 63.200 -0.559 0.000 1.105 171 S HN 0.832 nan 8.310 nan 0.000 0.472 172 S N 2.331 118.126 115.700 0.160 0.000 2.565 172 S HA 0.763 5.233 4.470 0.000 0.000 0.269 172 S C -1.980 172.849 174.600 0.382 0.000 1.153 172 S CA -0.817 57.551 58.200 0.280 0.000 0.835 172 S CB 1.365 64.751 63.200 0.310 0.000 1.122 172 S HN 0.900 nan 8.310 nan 0.000 0.462 173 L N 1.809 123.292 121.223 0.434 0.000 2.406 173 L HA 0.849 5.189 4.340 0.000 0.000 0.272 173 L C -1.528 175.625 176.870 0.472 0.000 0.980 173 L CA -0.002 55.077 54.840 0.398 0.000 0.831 173 L CB 1.369 43.638 42.059 0.349 0.000 1.253 173 L HN 0.930 nan 8.230 nan 0.000 0.406 174 W N 4.427 125.814 121.300 0.145 0.000 3.074 174 W HA 0.282 4.942 4.660 0.000 0.000 0.332 174 W C -1.154 175.398 176.519 0.054 0.000 1.253 174 W CA -0.707 56.712 57.345 0.124 0.000 1.180 174 W CB 1.937 31.456 29.460 0.099 0.000 1.445 174 W HN 0.612 nan 8.180 nan 0.000 0.573 175 N N 1.754 120.525 118.700 0.118 0.000 2.514 175 N HA 0.439 5.179 4.740 0.000 0.000 0.277 175 N C -0.907 174.708 175.510 0.174 0.000 1.126 175 N CA 0.521 53.631 53.050 0.099 0.000 0.978 175 N CB 1.526 40.146 38.487 0.222 0.000 1.106 175 N HN 0.415 nan 8.380 nan 0.000 0.461 176 A N 3.254 126.030 122.820 -0.074 0.000 3.410 176 A HA 0.192 4.513 4.320 0.000 0.000 0.276 176 A C 0.195 177.581 177.584 -0.330 0.000 0.995 176 A CA -0.575 51.348 52.037 -0.189 0.000 0.934 176 A CB 0.245 18.962 19.000 -0.472 0.000 1.191 176 A HN 0.696 nan 8.150 nan 0.000 0.511 177 D N 1.191 121.511 120.400 -0.132 0.000 2.149 177 D HA -0.178 4.462 4.640 0.000 0.000 0.198 177 D C 1.562 177.820 176.300 -0.069 0.000 0.990 177 D CA 1.972 55.906 54.000 -0.110 0.000 0.839 177 D CB 0.182 40.977 40.800 -0.008 0.000 0.948 177 D HN 0.741 nan 8.370 nan 0.000 0.460 178 D N -0.883 119.529 120.400 0.020 0.000 2.350 178 D HA -0.127 4.513 4.640 0.000 0.000 0.216 178 D C 1.579 177.998 176.300 0.198 0.000 0.968 178 D CA 0.602 54.669 54.000 0.113 0.000 0.894 178 D CB -0.389 40.517 40.800 0.177 0.000 0.909 178 D HN 0.601 nan 8.370 nan 0.000 0.520 179 W N -1.486 119.793 121.300 -0.034 0.000 1.425 179 W HA 0.523 5.183 4.660 0.000 0.000 0.185 179 W C 1.074 177.559 176.519 -0.057 0.000 0.771 179 W CA 0.173 57.488 57.345 -0.050 0.000 0.826 179 W CB -0.264 29.164 29.460 -0.053 0.000 0.831 179 W HN -0.006 nan 8.180 nan 0.000 0.503 180 A N 2.478 124.908 122.820 -0.650 0.000 1.858 180 A HA 0.020 4.340 4.320 0.000 0.000 0.216 180 A C 1.059 178.462 177.584 -0.302 0.000 1.190 180 A CA 2.240 53.853 52.037 -0.707 0.000 0.617 180 A CB -1.144 17.402 19.000 -0.758 0.000 0.827 180 A HN 0.116 nan 8.150 nan 0.000 0.443 181 T N -0.154 114.254 114.554 -0.243 0.000 2.770 181 T HA 0.533 4.883 4.350 0.000 0.000 0.283 181 T C -0.149 174.491 174.700 -0.100 0.000 0.988 181 T CA -0.508 61.488 62.100 -0.172 0.000 0.957 181 T CB 1.075 69.811 68.868 -0.219 0.000 0.930 181 T HN 0.408 nan 8.240 nan 0.000 0.443 182 R N 1.935 122.401 120.500 -0.058 0.000 3.416 182 R HA -0.220 4.121 4.340 0.000 0.000 0.263 182 R C 1.207 177.497 176.300 -0.017 0.000 1.053 182 R CA 0.582 56.665 56.100 -0.028 0.000 0.705 182 R CB -2.053 28.226 30.300 -0.035 0.000 1.124 182 R HN 1.285 nan 8.270 nan 0.000 0.444 183 G N -1.895 106.904 108.800 -0.001 0.000 2.166 183 G HA2 -0.236 3.724 3.960 0.000 0.000 0.260 183 G HA3 -0.236 3.724 3.960 0.000 0.000 0.260 183 G C 0.861 175.786 174.900 0.042 0.000 0.986 183 G CA 1.073 46.191 45.100 0.029 0.000 0.683 183 G HN 1.491 nan 8.290 nan 0.000 0.527 184 G N -1.644 107.157 108.800 0.003 0.000 2.229 184 G HA2 -0.159 3.802 3.960 0.000 0.000 0.189 184 G HA3 -0.159 3.802 3.960 0.000 0.000 0.189 184 G C 1.110 175.994 174.900 -0.026 0.000 1.000 184 G CA 0.604 45.702 45.100 -0.004 0.000 0.663 184 G HN 1.035 nan 8.290 nan 0.000 0.493 185 L N 0.425 121.630 121.223 -0.030 0.000 2.217 185 L HA 0.206 4.546 4.340 0.000 0.000 0.211 185 L C 0.849 177.688 176.870 -0.051 0.000 1.107 185 L CA 0.801 55.621 54.840 -0.032 0.000 0.783 185 L CB -0.080 41.964 42.059 -0.025 0.000 0.919 185 L HN 0.140 nan 8.230 nan 0.000 0.442 186 E N 1.562 121.716 120.200 -0.077 0.000 2.146 186 E HA 0.257 4.607 4.350 0.000 0.000 0.282 186 E C -0.545 175.975 176.600 -0.133 0.000 0.989 186 E CA -0.248 56.091 56.400 -0.101 0.000 0.799 186 E CB 1.408 31.036 29.700 -0.119 0.000 1.088 186 E HN -0.015 nan 8.360 nan 0.000 0.397 187 K N 1.460 121.787 120.400 -0.122 0.000 2.098 187 K HA 0.357 4.677 4.320 0.000 0.000 0.258 187 K C 0.128 176.590 176.600 -0.229 0.000 0.973 187 K CA -0.675 55.528 56.287 -0.140 0.000 0.898 187 K CB 1.005 33.465 32.500 -0.067 0.000 1.057 187 K HN 0.277 nan 8.250 nan 0.000 0.447 188 T N 1.622 115.967 114.554 -0.348 0.000 2.928 188 T HA -0.043 4.307 4.350 0.000 0.000 0.305 188 T C 0.063 174.434 174.700 -0.548 0.000 1.035 188 T CA 0.148 61.868 62.100 -0.632 0.000 1.145 188 T CB 0.193 68.372 68.868 -1.150 0.000 0.963 188 T HN 0.314 nan 8.240 nan 0.000 0.545 189 D N 2.075 122.250 120.400 -0.374 0.000 2.456 189 D HA 0.138 4.778 4.640 0.000 0.000 0.219 189 D C 0.166 176.401 176.300 -0.108 0.000 1.126 189 D CA -0.774 53.125 54.000 -0.169 0.000 0.890 189 D CB 0.167 40.927 40.800 -0.067 0.000 1.025 189 D HN 0.617 nan 8.370 nan 0.000 0.511 190 W N 1.947 123.310 121.300 0.104 0.000 2.538 190 W HA -0.130 4.530 4.660 0.000 0.000 0.254 190 W C 2.434 178.948 176.519 -0.008 0.000 1.249 190 W CA 0.590 57.986 57.345 0.085 0.000 1.253 190 W CB -0.073 29.395 29.460 0.015 0.000 1.130 190 W HN 0.447 nan 8.180 nan 0.000 0.618 191 S N -0.179 115.610 115.700 0.147 0.000 2.515 191 S HA -0.067 4.403 4.470 0.000 0.000 0.231 191 S C 1.426 176.002 174.600 -0.039 0.000 0.987 191 S CA 0.641 58.872 58.200 0.052 0.000 0.936 191 S CB -0.154 63.067 63.200 0.036 0.000 0.766 191 S HN 0.068 nan 8.310 nan 0.000 0.528 192 K N 1.602 121.939 120.400 -0.105 0.000 2.410 192 K HA 0.472 4.792 4.320 0.000 0.000 0.200 192 K C 0.582 176.764 176.600 -0.698 0.000 1.023 192 K CA 0.199 56.325 56.287 -0.268 0.000 1.149 192 K CB -0.006 32.409 32.500 -0.143 0.000 0.859 192 K HN 0.496 nan 8.250 nan 0.000 0.514 193 A N 3.324 125.782 122.820 -0.603 0.000 2.332 193 A HA 0.395 4.715 4.320 0.000 0.000 0.258 193 A C -1.988 175.404 177.584 -0.319 0.000 1.087 193 A CA -0.914 50.733 52.037 -0.650 0.000 0.802 193 A CB -0.316 18.636 19.000 -0.080 0.000 1.042 193 A HN 0.015 nan 8.150 nan 0.000 0.489 194 P HA 0.436 nan 4.420 nan 0.000 0.284 194 P C -1.218 175.849 177.300 -0.389 0.000 1.253 194 P CA -0.149 62.826 63.100 -0.208 0.000 0.800 194 P CB 0.465 32.155 31.700 -0.018 0.000 0.961 195 F N 2.030 121.966 119.950 -0.023 0.000 2.420 195 F HA 0.387 4.915 4.527 0.000 0.000 0.352 195 F C 0.872 176.605 175.800 -0.112 0.000 1.108 195 F CA -0.289 57.671 58.000 -0.067 0.000 1.162 195 F CB 0.506 39.476 39.000 -0.051 0.000 1.118 195 F HN 0.063 nan 8.300 nan 0.000 0.510 196 I N 3.297 123.859 120.570 -0.012 0.000 2.418 196 I HA 0.564 4.734 4.170 0.000 0.000 0.287 196 I C -0.417 175.699 176.117 -0.002 0.000 1.008 196 I CA -0.679 60.548 61.300 -0.123 0.000 1.104 196 I CB 1.560 39.385 38.000 -0.291 0.000 1.264 196 I HN 0.689 nan 8.210 nan 0.000 0.438 197 A N 4.548 127.421 122.820 0.089 0.000 2.324 197 A HA 0.861 5.181 4.320 0.000 0.000 0.330 197 A C -0.461 177.217 177.584 0.158 0.000 1.165 197 A CA -0.424 51.648 52.037 0.057 0.000 0.813 197 A CB 1.131 20.203 19.000 0.120 0.000 1.197 197 A HN 0.602 nan 8.150 nan 0.000 0.484 198 S N 0.343 116.022 115.700 -0.035 0.000 2.503 198 S HA 0.753 5.223 4.470 0.000 0.000 0.301 198 S C -1.475 173.198 174.600 0.122 0.000 1.087 198 S CA -0.216 58.073 58.200 0.149 0.000 1.042 198 S CB 0.823 64.047 63.200 0.039 0.000 1.043 198 S HN 0.506 nan 8.310 nan 0.000 0.489 199 Y N 0.732 121.191 120.300 0.265 0.000 2.477 199 Y HA 0.652 5.202 4.550 0.000 0.000 0.347 199 Y C 0.459 176.286 175.900 -0.122 0.000 0.981 199 Y CA -0.938 57.230 58.100 0.114 0.000 1.033 199 Y CB 1.675 40.221 38.460 0.144 0.000 1.245 199 Y HN 0.511 nan 8.280 nan 0.000 0.455 200 R N -0.147 120.118 120.500 -0.392 0.000 2.869 200 R HA 0.632 4.972 4.340 0.000 0.000 0.263 200 R C 0.162 175.902 176.300 -0.933 0.000 1.066 200 R CA -0.330 55.350 56.100 -0.700 0.000 0.960 200 R CB 1.969 31.862 30.300 -0.678 0.000 1.221 200 R HN 0.741 nan 8.270 nan 0.000 0.474 201 S N -0.208 115.153 115.700 -0.565 0.000 1.402 201 S HA -0.266 4.204 4.470 0.000 0.000 0.247 201 S C -0.032 174.611 174.600 0.072 0.000 0.661 201 S CA 1.603 59.700 58.200 -0.170 0.000 1.198 201 S CB -1.231 61.930 63.200 -0.065 0.000 1.282 201 S HN 0.685 nan 8.310 nan 0.000 0.501 202 F N 1.330 121.413 119.950 0.222 0.000 3.091 202 F HA -0.122 4.405 4.527 0.000 0.000 0.288 202 F C 0.440 176.467 175.800 0.379 0.000 0.907 202 F CA 1.176 59.381 58.000 0.343 0.000 1.028 202 F CB -2.549 36.638 39.000 0.311 0.000 1.022 202 F HN 0.741 nan 8.300 nan 0.000 0.665 203 H N 2.234 121.488 119.070 0.307 0.000 2.819 203 H HA 0.580 5.136 4.556 0.000 0.000 0.303 203 H C -0.036 175.390 175.328 0.163 0.000 1.058 203 H CA 0.035 56.198 56.048 0.192 0.000 1.471 203 H CB 0.477 30.300 29.762 0.102 0.000 1.480 203 H HN 0.326 nan 8.280 nan 0.000 0.517 204 I N 5.184 125.517 120.570 -0.395 0.000 2.447 204 I HA 0.061 4.231 4.170 0.000 0.000 0.287 204 I C -0.755 174.989 176.117 -0.621 0.000 1.023 204 I CA -0.605 60.399 61.300 -0.494 0.000 1.083 204 I CB 1.923 39.740 38.000 -0.305 0.000 1.245 204 I HN 0.546 nan 8.210 nan 0.000 0.434 205 D N 5.444 125.414 120.400 -0.717 0.000 2.375 205 D HA 0.603 5.243 4.640 0.000 0.000 0.259 205 D C -0.429 175.615 176.300 -0.426 0.000 1.235 205 D CA -0.063 53.775 54.000 -0.270 0.000 0.924 205 D CB 1.378 42.248 40.800 0.117 0.000 1.143 205 D HN 0.719 nan 8.370 nan 0.000 0.529 206 G N 0.704 109.362 108.800 -0.236 0.000 2.725 206 G HA2 0.346 4.306 3.960 0.000 0.000 0.288 206 G HA3 0.346 4.306 3.960 0.000 0.000 0.288 206 G C -0.960 174.180 174.900 0.399 0.000 1.399 206 G CA -0.535 44.467 45.100 -0.163 0.000 0.859 206 G HN 0.417 nan 8.290 nan 0.000 0.479 207 c N 1.490 120.347 118.600 0.429 0.000 2.345 207 c HA 0.337 4.907 4.570 0.000 0.000 0.349 207 c C 0.861 175.096 174.090 0.243 0.000 1.130 207 c CA -0.486 56.056 56.329 0.354 0.000 1.574 207 c CB -1.744 40.956 42.510 0.317 0.000 2.108 207 c HN 0.600 nan 8.230 nan 0.000 0.516 208 E N 2.422 122.729 120.200 0.178 0.000 2.480 208 E HA 0.308 4.658 4.350 0.000 0.000 0.258 208 E C -0.062 176.443 176.600 -0.157 0.000 0.984 208 E CA 0.384 56.711 56.400 -0.122 0.000 0.930 208 E CB 0.642 30.280 29.700 -0.102 0.000 0.936 208 E HN 0.808 nan 8.360 nan 0.000 0.466 209 A N 3.464 126.128 122.820 -0.260 0.000 2.466 209 A HA 0.243 4.563 4.320 0.000 0.000 0.284 209 A C -0.286 177.145 177.584 -0.255 0.000 1.049 209 A CA -0.596 51.297 52.037 -0.239 0.000 0.760 209 A CB 1.667 20.553 19.000 -0.191 0.000 1.274 209 A HN 0.468 nan 8.150 nan 0.000 0.412 210 S N 1.072 116.616 115.700 -0.260 0.000 2.584 210 S HA 0.279 4.749 4.470 0.000 0.000 0.270 210 S C 1.502 175.997 174.600 -0.175 0.000 1.346 210 S CA 0.057 58.130 58.200 -0.211 0.000 1.018 210 S CB 0.744 63.826 63.200 -0.197 0.000 0.899 210 S HN 0.987 nan 8.310 nan 0.000 0.542 211 V N 3.245 123.084 119.914 -0.125 0.000 2.358 211 V HA -0.089 4.031 4.120 0.000 0.000 0.246 211 V C 2.436 178.478 176.094 -0.088 0.000 1.047 211 V CA 2.290 64.539 62.300 -0.085 0.000 1.035 211 V CB -1.152 30.639 31.823 -0.053 0.000 0.658 211 V HN 0.957 nan 8.190 nan 0.000 0.452 212 E N 1.143 121.284 120.200 -0.098 0.000 2.082 212 E HA -0.213 4.137 4.350 0.000 0.000 0.215 212 E C 0.926 177.457 176.600 -0.115 0.000 1.048 212 E CA 1.795 58.140 56.400 -0.092 0.000 0.869 212 E CB -0.316 29.324 29.700 -0.100 0.000 0.773 212 E HN 0.631 nan 8.360 nan 0.000 0.466 213 A N -0.144 122.543 122.820 -0.222 0.000 2.287 213 A HA 0.372 4.692 4.320 0.000 0.000 0.317 213 A C -0.722 176.648 177.584 -0.356 0.000 1.220 213 A CA -0.685 51.140 52.037 -0.353 0.000 0.835 213 A CB 0.948 19.472 19.000 -0.793 0.000 1.180 213 A HN 0.063 nan 8.150 nan 0.000 0.500 214 K N 2.990 123.308 120.400 -0.137 0.000 3.006 214 K HA 0.324 4.644 4.320 0.000 0.000 0.262 214 K C -0.979 175.644 176.600 0.039 0.000 1.289 214 K CA 0.247 56.496 56.287 -0.064 0.000 1.245 214 K CB -1.349 31.163 32.500 0.020 0.000 1.614 214 K HN 0.616 nan 8.250 nan 0.000 0.322 215 F N -2.378 117.542 119.950 -0.051 0.000 2.693 215 F HA 0.463 4.991 4.527 0.000 0.000 0.309 215 F C -1.104 174.669 175.800 -0.045 0.000 1.129 215 F CA -1.654 56.317 58.000 -0.049 0.000 0.948 215 F CB 0.646 39.632 39.000 -0.024 0.000 1.315 215 F HN -0.051 nan 8.300 nan 0.000 0.447 216 c N 2.331 121.062 118.600 0.219 0.000 2.379 216 c HA 0.811 5.381 4.570 0.000 0.000 0.323 216 c C 1.290 175.518 174.090 0.229 0.000 1.262 216 c CA 0.313 56.729 56.329 0.145 0.000 1.581 216 c CB 0.415 42.982 42.510 0.094 0.000 2.221 216 c HN 1.226 nan 8.230 nan 0.000 0.497 217 A N 3.272 126.215 122.820 0.206 0.000 2.168 217 A HA 0.047 4.367 4.320 0.000 0.000 0.215 217 A C 1.620 179.251 177.584 0.078 0.000 1.152 217 A CA 1.731 53.868 52.037 0.166 0.000 0.716 217 A CB -0.509 18.580 19.000 0.147 0.000 0.794 217 A HN 1.239 nan 8.150 nan 0.000 0.465 218 T N -2.539 112.052 114.554 0.063 0.000 3.214 218 T HA 0.313 4.663 4.350 0.000 0.000 0.264 218 T C 0.344 175.041 174.700 -0.006 0.000 1.012 218 T CA -0.253 61.856 62.100 0.014 0.000 0.901 218 T CB -0.165 68.699 68.868 -0.006 0.000 1.070 218 T HN 0.250 nan 8.240 nan 0.000 0.561 219 Q N 1.520 121.341 119.800 0.035 0.000 2.300 219 Q HA 0.445 4.785 4.340 0.000 0.000 0.280 219 Q C 1.468 177.458 176.000 -0.016 0.000 1.033 219 Q CA 1.418 57.245 55.803 0.039 0.000 0.903 219 Q CB -0.015 28.773 28.738 0.083 0.000 1.195 219 Q HN 0.591 nan 8.270 nan 0.000 0.386 220 G N 2.736 111.501 108.800 -0.058 0.000 2.253 220 G HA2 -0.311 3.649 3.960 0.000 0.000 0.251 220 G HA3 -0.311 3.649 3.960 0.000 0.000 0.251 220 G C 0.565 175.407 174.900 -0.096 0.000 0.998 220 G CA 0.418 45.475 45.100 -0.073 0.000 0.621 220 G HN 1.256 nan 8.290 nan 0.000 0.524 221 A N 0.032 122.778 122.820 -0.123 0.000 2.387 221 A HA 0.589 4.909 4.320 0.000 0.000 0.234 221 A C 1.241 178.686 177.584 -0.233 0.000 1.253 221 A CA 0.329 52.289 52.037 -0.127 0.000 0.894 221 A CB 0.093 19.044 19.000 -0.081 0.000 0.963 221 A HN 0.277 nan 8.150 nan 0.000 0.508 222 R N -0.146 120.088 120.500 -0.442 0.000 2.532 222 R HA 0.163 4.504 4.340 0.000 0.000 0.272 222 R C 1.358 177.226 176.300 -0.720 0.000 1.032 222 R CA -0.890 54.696 56.100 -0.856 0.000 1.089 222 R CB 0.011 29.248 30.300 -1.771 0.000 1.098 222 R HN 0.683 nan 8.270 nan 0.000 0.526 223 W N 1.568 122.475 121.300 -0.654 0.000 2.342 223 W HA -0.184 4.476 4.660 0.000 0.000 0.297 223 W C 0.876 177.246 176.519 -0.249 0.000 1.213 223 W CA 0.772 57.934 57.345 -0.305 0.000 1.251 223 W CB -0.707 28.656 29.460 -0.162 0.000 1.136 223 W HN 0.729 nan 8.180 nan 0.000 0.526 224 W N 1.731 122.606 121.300 -0.709 0.000 2.937 224 W HA 0.134 4.794 4.660 0.000 0.000 0.245 224 W C 0.814 177.217 176.519 -0.194 0.000 1.306 224 W CA 0.757 57.640 57.345 -0.770 0.000 1.470 224 W CB -1.194 27.574 29.460 -1.154 0.000 1.132 224 W HN -0.251 nan 8.180 nan 0.000 0.675 225 D N 0.284 120.596 120.400 -0.148 0.000 2.350 225 D HA -0.053 4.587 4.640 0.000 0.000 0.213 225 D C 1.031 177.451 176.300 0.200 0.000 1.031 225 D CA 0.613 54.641 54.000 0.047 0.000 0.861 225 D CB -0.044 40.681 40.800 -0.126 0.000 0.926 225 D HN 0.175 nan 8.370 nan 0.000 0.520 226 Q N 0.913 120.849 119.800 0.228 0.000 2.443 226 Q HA 0.022 4.362 4.340 0.000 0.000 0.232 226 Q C 1.430 177.551 176.000 0.203 0.000 1.026 226 Q CA -0.173 55.764 55.803 0.224 0.000 0.924 226 Q CB 1.096 29.982 28.738 0.247 0.000 1.256 226 Q HN -0.072 nan 8.270 nan 0.000 0.519 227 K N 1.882 122.331 120.400 0.082 0.000 2.113 227 K HA -0.230 4.090 4.320 0.000 0.000 0.208 227 K C 0.949 177.498 176.600 -0.085 0.000 1.047 227 K CA 1.876 58.145 56.287 -0.029 0.000 0.928 227 K CB 0.212 32.696 32.500 -0.026 0.000 0.716 227 K HN 0.531 nan 8.250 nan 0.000 0.446 228 E N -0.683 119.461 120.200 -0.094 0.000 2.333 228 E HA -0.115 4.235 4.350 0.000 0.000 0.198 228 E C 0.954 177.302 176.600 -0.419 0.000 1.007 228 E CA 0.911 57.140 56.400 -0.284 0.000 0.845 228 E CB -0.182 29.264 29.700 -0.423 0.000 0.766 228 E HN 0.283 nan 8.360 nan 0.000 0.507 229 F N 0.574 120.549 119.950 0.042 0.000 2.668 229 F HA 0.231 4.758 4.527 0.000 0.000 0.297 229 F C 1.416 177.210 175.800 -0.011 0.000 1.124 229 F CA -0.110 57.944 58.000 0.089 0.000 1.353 229 F CB 0.231 39.360 39.000 0.215 0.000 0.992 229 F HN -0.065 nan 8.300 nan 0.000 0.524 230 Q N -0.471 119.241 119.800 -0.147 0.000 2.331 230 Q HA 0.007 4.347 4.340 0.000 0.000 0.203 230 Q C -0.062 175.866 176.000 -0.120 0.000 0.944 230 Q CA 0.724 56.239 55.803 -0.481 0.000 0.892 230 Q CB 0.389 28.707 28.738 -0.699 0.000 0.983 230 Q HN 0.197 nan 8.270 nan 0.000 0.482 231 D N -1.540 118.848 120.400 -0.019 0.000 2.623 231 D HA 0.282 4.923 4.640 0.000 0.000 0.241 231 D C -1.386 174.934 176.300 0.033 0.000 1.241 231 D CA -0.553 53.485 54.000 0.064 0.000 0.788 231 D CB 1.342 42.199 40.800 0.094 0.000 1.413 231 D HN -0.115 nan 8.370 nan 0.000 0.429 232 L N 1.718 122.914 121.223 -0.046 0.000 2.439 232 L HA 0.237 4.577 4.340 0.000 0.000 0.269 232 L C 0.561 177.397 176.870 -0.057 0.000 1.179 232 L CA -0.551 54.154 54.840 -0.225 0.000 0.828 232 L CB 0.374 41.971 42.059 -0.770 0.000 1.106 232 L HN 0.473 nan 8.230 nan 0.000 0.467 233 D N 1.251 121.644 120.400 -0.011 0.000 2.411 233 D HA 0.237 4.877 4.640 0.000 0.000 0.251 233 D C 0.849 177.273 176.300 0.207 0.000 1.201 233 D CA -0.122 53.941 54.000 0.105 0.000 0.996 233 D CB 0.882 41.730 40.800 0.080 0.000 1.101 233 D HN 0.507 nan 8.370 nan 0.000 0.504 234 A N -0.160 122.797 122.820 0.229 0.000 1.933 234 A HA -0.131 4.190 4.320 0.000 0.000 0.218 234 A C 1.857 179.597 177.584 0.260 0.000 1.175 234 A CA 1.250 53.440 52.037 0.255 0.000 0.628 234 A CB -1.118 17.981 19.000 0.165 0.000 0.814 234 A HN 0.592 nan 8.150 nan 0.000 0.444 235 F N 0.846 120.838 119.950 0.070 0.000 2.102 235 F HA -0.177 4.351 4.527 0.000 0.000 0.298 235 F C 2.372 178.199 175.800 0.046 0.000 1.105 235 F CA 2.105 60.130 58.000 0.042 0.000 1.239 235 F CB -0.693 38.316 39.000 0.014 0.000 0.991 235 F HN 0.344 nan 8.300 nan 0.000 0.474 236 Q N -1.372 118.350 119.800 -0.130 0.000 2.124 236 Q HA -0.226 4.114 4.340 0.000 0.000 0.202 236 Q C 2.091 177.986 176.000 -0.176 0.000 0.977 236 Q CA 1.803 57.449 55.803 -0.262 0.000 0.850 236 Q CB -0.474 28.159 28.738 -0.176 0.000 0.901 236 Q HN 0.476 nan 8.270 nan 0.000 0.429 237 Y N 0.446 120.737 120.300 -0.015 0.000 2.352 237 Y HA -0.095 4.455 4.550 0.000 0.000 0.292 237 Y C 2.149 178.056 175.900 0.011 0.000 1.136 237 Y CA 0.900 59.010 58.100 0.017 0.000 1.227 237 Y CB 0.074 38.556 38.460 0.037 0.000 0.991 237 Y HN 0.006 nan 8.280 nan 0.000 0.545 238 R N -0.445 120.135 120.500 0.133 0.000 2.073 238 R HA -0.065 4.275 4.340 0.000 0.000 0.229 238 R C 2.312 178.638 176.300 0.044 0.000 1.120 238 R CA 0.884 57.039 56.100 0.092 0.000 0.967 238 R CB -0.129 30.218 30.300 0.080 0.000 0.862 238 R HN 0.262 nan 8.270 nan 0.000 0.436 239 R N 0.667 121.099 120.500 -0.113 0.000 2.091 239 R HA -0.148 4.193 4.340 0.000 0.000 0.238 239 R C 2.316 178.628 176.300 0.021 0.000 1.136 239 R CA 1.082 57.104 56.100 -0.130 0.000 0.959 239 R CB -0.649 29.450 30.300 -0.335 0.000 0.856 239 R HN 0.138 nan 8.270 nan 0.000 0.437 240 L N 0.835 122.084 121.223 0.042 0.000 2.046 240 L HA -0.127 4.213 4.340 0.000 0.000 0.208 240 L C 2.376 179.338 176.870 0.152 0.000 1.077 240 L CA 1.834 56.741 54.840 0.111 0.000 0.747 240 L CB -0.703 41.438 42.059 0.136 0.000 0.896 240 L HN 0.013 nan 8.230 nan 0.000 0.432 241 S N -1.311 114.494 115.700 0.175 0.000 2.402 241 S HA -0.229 4.241 4.470 0.000 0.000 0.229 241 S C 1.778 176.499 174.600 0.202 0.000 1.021 241 S CA 1.079 59.380 58.200 0.167 0.000 0.974 241 S CB -0.597 62.700 63.200 0.162 0.000 0.800 241 S HN 0.694 nan 8.310 nan 0.000 0.484 242 W N 1.609 122.926 121.300 0.028 0.000 2.358 242 W HA -0.135 4.525 4.660 0.000 0.000 0.303 242 W C 1.779 178.369 176.519 0.118 0.000 1.208 242 W CA 1.230 58.603 57.345 0.047 0.000 1.274 242 W CB -0.350 29.114 29.460 0.007 0.000 1.138 242 W HN 0.133 nan 8.180 nan 0.000 0.515 243 V N 1.556 121.587 119.914 0.195 0.000 2.332 243 V HA -0.324 3.796 4.120 0.000 0.000 0.248 243 V C 2.636 178.796 176.094 0.110 0.000 1.055 243 V CA 1.854 64.267 62.300 0.189 0.000 1.038 243 V CB -0.888 31.042 31.823 0.178 0.000 0.651 243 V HN 0.099 nan 8.190 nan 0.000 0.450 244 R N -0.180 120.358 120.500 0.063 0.000 2.081 244 R HA -0.134 4.206 4.340 0.000 0.000 0.235 244 R C 2.262 178.520 176.300 -0.069 0.000 1.131 244 R CA 1.260 57.365 56.100 0.008 0.000 0.960 244 R CB -0.469 29.842 30.300 0.019 0.000 0.856 244 R HN 0.517 nan 8.270 nan 0.000 0.436 245 Q N 0.026 119.747 119.800 -0.132 0.000 2.212 245 Q HA 0.036 4.376 4.340 0.000 0.000 0.199 245 Q C 1.636 177.423 176.000 -0.356 0.000 0.950 245 Q CA 1.036 56.704 55.803 -0.226 0.000 0.863 245 Q CB 0.296 28.894 28.738 -0.234 0.000 0.944 245 Q HN 0.162 nan 8.270 nan 0.000 0.465 246 K N -1.183 118.916 120.400 -0.502 0.000 2.399 246 K HA 0.136 4.456 4.320 0.000 0.000 0.196 246 K C 1.020 177.266 176.600 -0.590 0.000 1.117 246 K CA 0.389 56.273 56.287 -0.671 0.000 0.965 246 K CB 0.571 32.382 32.500 -1.148 0.000 0.983 246 K HN 0.161 nan 8.250 nan 0.000 0.531 247 Y N 0.856 121.077 120.300 -0.132 0.000 2.481 247 Y HA 0.185 4.735 4.550 0.000 0.000 0.247 247 Y C 0.253 176.136 175.900 -0.027 0.000 1.151 247 Y CA -0.023 58.090 58.100 0.021 0.000 1.238 247 Y CB 1.020 39.590 38.460 0.184 0.000 1.179 247 Y HN -0.269 nan 8.280 nan 0.000 0.524 248 T N 2.432 116.996 114.554 0.017 0.000 2.744 248 T HA 0.253 4.603 4.350 0.000 0.000 0.291 248 T C 1.250 175.884 174.700 -0.111 0.000 0.957 248 T CA -0.302 61.781 62.100 -0.029 0.000 1.002 248 T CB 0.764 69.616 68.868 -0.027 0.000 0.919 248 T HN 0.314 nan 8.240 nan 0.000 0.468 249 I N 0.071 120.555 120.570 -0.143 0.000 3.854 249 I HA 0.496 4.666 4.170 0.000 0.000 0.312 249 I C -0.108 176.013 176.117 0.005 0.000 1.273 249 I CA -0.177 61.031 61.300 -0.153 0.000 1.298 249 I CB 0.361 38.155 38.000 -0.345 0.000 1.071 249 I HN 0.463 nan 8.210 nan 0.000 0.428 250 Y N 1.675 121.923 120.300 -0.087 0.000 2.482 250 Y HA 0.606 5.157 4.550 0.000 0.000 0.334 250 Y C -1.871 174.023 175.900 -0.011 0.000 1.091 250 Y CA -1.318 56.758 58.100 -0.040 0.000 1.027 250 Y CB 1.454 39.900 38.460 -0.023 0.000 1.306 250 Y HN 0.097 nan 8.280 nan 0.000 0.446 251 N N 4.131 122.272 118.700 -0.931 0.000 2.549 251 N HA 0.090 4.830 4.740 0.000 0.000 0.290 251 N C -0.134 174.975 175.510 -0.667 0.000 1.122 251 N CA -0.643 52.088 53.050 -0.531 0.000 0.885 251 N CB 0.460 38.766 38.487 -0.303 0.000 1.455 251 N HN 0.671 nan 8.380 nan 0.000 0.521 252 Y N 1.349 121.388 120.300 -0.435 0.000 2.241 252 Y HA -0.124 4.426 4.550 0.000 0.000 0.286 252 Y C 1.726 177.561 175.900 -0.109 0.000 1.166 252 Y CA 0.986 59.011 58.100 -0.125 0.000 1.203 252 Y CB -0.961 37.562 38.460 0.105 0.000 0.977 252 Y HN 0.451 nan 8.280 nan 0.000 0.529 253 c N 1.031 119.071 118.600 -0.933 0.000 2.425 253 c HA -0.134 4.436 4.570 0.000 0.000 0.277 253 c C 2.494 176.361 174.090 -0.371 0.000 1.280 253 c CA 1.995 57.848 56.329 -0.793 0.000 1.744 253 c CB -1.504 40.589 42.510 -0.695 0.000 1.989 253 c HN 0.813 nan 8.230 nan 0.000 0.491 254 T N -2.791 111.583 114.554 -0.299 0.000 3.134 254 T HA 0.068 4.418 4.350 0.000 0.000 0.260 254 T C -0.117 174.502 174.700 -0.134 0.000 1.027 254 T CA 0.086 62.073 62.100 -0.188 0.000 0.913 254 T CB -0.267 68.493 68.868 -0.180 0.000 1.046 254 T HN 0.338 nan 8.240 nan 0.000 0.553 255 D N 1.699 122.036 120.400 -0.106 0.000 2.441 255 D HA 0.209 4.849 4.640 0.000 0.000 0.221 255 D C 1.125 177.465 176.300 0.067 0.000 1.156 255 D CA -0.617 53.380 54.000 -0.006 0.000 0.896 255 D CB 0.627 41.467 40.800 0.066 0.000 1.028 255 D HN -0.009 nan 8.370 nan 0.000 0.509 256 R N 1.909 122.426 120.500 0.027 0.000 2.236 256 R HA -0.039 4.301 4.340 0.000 0.000 0.208 256 R C 1.760 178.071 176.300 0.018 0.000 1.036 256 R CA 0.158 56.276 56.100 0.030 0.000 1.001 256 R CB -0.330 29.974 30.300 0.006 0.000 0.896 256 R HN 0.330 nan 8.270 nan 0.000 0.464 257 S N 0.512 116.219 115.700 0.012 0.000 2.383 257 S HA -0.039 4.431 4.470 0.000 0.000 0.227 257 S C 1.923 176.491 174.600 -0.053 0.000 1.026 257 S CA 0.898 59.093 58.200 -0.010 0.000 0.981 257 S CB 0.199 63.401 63.200 0.004 0.000 0.818 257 S HN 0.242 nan 8.310 nan 0.000 0.472 258 R N -1.328 119.123 120.500 -0.081 0.000 2.128 258 R HA 0.140 4.480 4.340 0.000 0.000 0.211 258 R C -0.282 175.723 176.300 -0.491 0.000 1.067 258 R CA 0.564 56.494 56.100 -0.284 0.000 1.010 258 R CB 0.199 30.316 30.300 -0.304 0.000 0.922 258 R HN 0.373 nan 8.270 nan 0.000 0.457 259 Y N 0.259 120.573 120.300 0.023 0.000 2.837 259 Y HA 0.287 4.837 4.550 0.000 0.000 0.356 259 Y C -1.896 173.998 175.900 -0.009 0.000 1.035 259 Y CA -2.770 55.337 58.100 0.011 0.000 1.165 259 Y CB 1.301 39.768 38.460 0.012 0.000 1.147 259 Y HN 0.043 nan 8.280 nan 0.000 0.628 260 P HA -0.134 nan 4.420 nan 0.000 0.213 260 P C 0.691 178.033 177.300 0.069 0.000 1.170 260 P CA 1.146 64.276 63.100 0.051 0.000 0.898 260 P CB 0.293 32.006 31.700 0.022 0.000 0.787 261 S N 0.688 116.441 115.700 0.089 0.000 2.437 261 S HA 0.150 4.621 4.470 0.000 0.000 0.304 261 S C 0.340 175.023 174.600 0.137 0.000 1.167 261 S CA -0.388 57.867 58.200 0.091 0.000 1.106 261 S CB -1.331 61.921 63.200 0.087 0.000 1.099 261 S HN -0.044 nan 8.310 nan 0.000 0.524 262 M N 6.818 126.453 119.600 0.058 0.000 2.239 262 M HA 0.263 4.744 4.480 0.000 0.000 0.348 262 M C -2.289 173.958 176.300 -0.088 0.000 1.239 262 M CA -1.326 53.963 55.300 -0.019 0.000 1.114 262 M CB 0.386 32.952 32.600 -0.056 0.000 1.641 262 M HN 0.290 nan 8.290 nan 0.000 0.453 263 P HA 0.162 nan 4.420 nan 0.000 0.268 263 P C -2.338 174.901 177.300 -0.102 0.000 1.204 263 P CA -0.849 62.149 63.100 -0.170 0.000 0.768 263 P CB -0.023 31.541 31.700 -0.228 0.000 0.842 264 P HA -0.172 nan 4.420 nan 0.000 0.219 264 P C 0.828 178.092 177.300 -0.059 0.000 1.146 264 P CA 1.341 64.414 63.100 -0.046 0.000 0.808 264 P CB 0.020 31.704 31.700 -0.025 0.000 0.779 265 E N -1.102 119.065 120.200 -0.056 0.000 2.204 265 E HA -0.135 4.215 4.350 0.000 0.000 0.194 265 E C 1.928 178.484 176.600 -0.074 0.000 0.989 265 E CA 0.840 57.187 56.400 -0.089 0.000 0.824 265 E CB -1.525 28.097 29.700 -0.129 0.000 0.756 265 E HN 0.248 nan 8.360 nan 0.000 0.477 266 c N 1.937 120.482 118.600 -0.092 0.000 2.413 266 c HA -0.150 4.420 4.570 0.000 0.000 0.276 266 c C 2.232 176.270 174.090 -0.086 0.000 1.236 266 c CA 1.091 57.346 56.329 -0.125 0.000 1.735 266 c CB -0.583 41.794 42.510 -0.222 0.000 2.031 266 c HN 0.449 nan 8.230 nan 0.000 0.474 267 K N 1.158 121.510 120.400 -0.079 0.000 2.057 267 K HA -0.144 4.176 4.320 0.000 0.000 0.207 267 K C 1.900 178.470 176.600 -0.050 0.000 1.049 267 K CA 1.213 57.462 56.287 -0.065 0.000 0.931 267 K CB -0.660 31.802 32.500 -0.062 0.000 0.714 267 K HN 0.497 nan 8.250 nan 0.000 0.440 268 R N 1.179 121.652 120.500 -0.044 0.000 2.081 268 R HA -0.102 4.238 4.340 0.000 0.000 0.235 268 R C 1.368 177.682 176.300 0.023 0.000 1.131 268 R CA 1.640 57.724 56.100 -0.025 0.000 0.960 268 R CB -0.039 30.239 30.300 -0.037 0.000 0.856 268 R HN 0.171 nan 8.270 nan 0.000 0.436 269 D N 0.351 120.770 120.400 0.032 0.000 2.371 269 D HA -0.069 4.571 4.640 0.000 0.000 0.221 269 D C 0.084 176.466 176.300 0.136 0.000 0.986 269 D CA 0.501 54.568 54.000 0.110 0.000 0.899 269 D CB 0.180 41.044 40.800 0.106 0.000 0.902 269 D HN 0.140 nan 8.370 nan 0.000 0.530 270 R N 0.385 120.920 120.500 0.058 0.000 3.531 270 R HA -0.150 4.190 4.340 0.000 0.000 0.280 270 R C -0.535 175.787 176.300 0.035 0.000 1.130 270 R CA 0.473 56.597 56.100 0.039 0.000 0.757 270 R CB -2.573 27.776 30.300 0.081 0.000 1.218 270 R HN 0.237 nan 8.270 nan 0.000 0.454 271 D N 0.600 120.996 120.400 -0.005 0.000 2.339 271 D HA 0.085 4.725 4.640 0.000 0.000 0.217 271 D C 1.152 177.389 176.300 -0.105 0.000 1.050 271 D CA 0.127 54.095 54.000 -0.053 0.000 0.856 271 D CB 0.072 40.816 40.800 -0.093 0.000 0.922 271 D HN 0.343 nan 8.370 nan 0.000 0.518 272 I N 0.000 120.518 120.570 -0.087 0.000 2.984 272 I HA 0.000 4.170 4.170 0.000 0.000 0.288 272 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 272 I CB 0.000 37.953 38.000 -0.078 0.000 1.214 272 I HN 0.000 nan 8.210 nan 0.000 0.494