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 3gob_1_C DATA FIRST_RESID 1 DATA SEQUENCE MATFVRNAWY VAALPEELSE KPLGRTILDT PLALYRQPDG VVAALLDICP DATA SEQUENCE HRFAPLSDGI LVNGHLQCPY HGLEFDGGGQ CVHNPHGNGA RPASLNVRSF DATA SEQUENCE PVVERDALIW IWPGDPALAD PGAIPDFGCR VDPAYRTVGG YGHVDCNYKL DATA SEQUENCE LVDNLMDLGH AQYVHRANAQ TDAFDRLERE VIVGDGEIQA LMKIPGGTPS DATA SEQUENCE VLMAKFLRGA NTPVDAWNDI RWNKVSAMLN FIAVAPEGTP KEQSIHSRGT DATA SEQUENCE HILTPETEAS CHYFFGSSRN FGIDDPEMDG VLRSWQAQAL VKEDKVVVEA DATA SEQUENCE IERRRAYVEA NGIRPAMLSC DEAAVRVSRE IEKLEQLEAA RL 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 0.000 176.264 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.656 32.600 0.094 0.000 1.302 2 A N 0.595 123.321 122.820 -0.158 0.000 2.404 2 A HA 0.594 4.914 4.320 0.000 0.000 0.258 2 A C 0.411 177.781 177.584 -0.358 0.000 1.644 2 A CA 0.571 52.432 52.037 -0.293 0.000 0.847 2 A CB -0.677 18.060 19.000 -0.438 0.000 1.473 2 A HN 1.016 nan 8.150 nan 0.000 0.602 3 T N -1.488 112.797 114.554 -0.448 0.000 2.910 3 T HA 0.640 4.990 4.350 0.000 0.000 0.323 3 T C -0.679 173.824 174.700 -0.329 0.000 1.091 3 T CA -0.114 61.818 62.100 -0.281 0.000 0.960 3 T CB -0.669 68.119 68.868 -0.134 0.000 1.024 3 T HN 0.284 nan 8.240 nan 0.000 0.509 4 F N 0.924 120.898 119.950 0.040 0.000 2.603 4 F HA 0.564 5.091 4.527 0.000 0.000 0.317 4 F C -0.198 175.629 175.800 0.046 0.000 1.066 4 F CA -1.674 56.343 58.000 0.029 0.000 0.941 4 F CB 2.280 41.235 39.000 -0.075 0.000 1.291 4 F HN 0.153 nan 8.300 nan 0.000 0.472 5 V N 3.433 123.534 119.914 0.311 0.000 2.304 5 V HA 0.230 4.351 4.120 0.000 0.000 0.262 5 V C 0.826 177.007 176.094 0.144 0.000 1.061 5 V CA -0.237 62.186 62.300 0.205 0.000 0.872 5 V CB 0.559 32.520 31.823 0.231 0.000 1.077 5 V HN 0.746 nan 8.190 nan 0.000 0.480 6 R N 2.091 122.616 120.500 0.041 0.000 2.148 6 R HA 0.025 4.365 4.340 0.000 0.000 0.223 6 R C 0.346 176.439 176.300 -0.344 0.000 1.088 6 R CA 0.579 56.623 56.100 -0.093 0.000 0.985 6 R CB 0.077 30.348 30.300 -0.049 0.000 0.880 6 R HN 0.555 nan 8.270 nan 0.000 0.451 7 N N 1.237 119.743 118.700 -0.323 0.000 3.124 7 N HA 0.246 4.986 4.740 0.000 0.000 0.284 7 N C -0.938 174.000 175.510 -0.954 0.000 1.209 7 N CA 0.210 52.876 53.050 -0.639 0.000 1.149 7 N CB 1.199 39.662 38.487 -0.039 0.000 1.434 7 N HN 0.200 nan 8.380 nan 0.000 0.529 8 A N 0.368 122.290 122.820 -1.497 0.000 2.586 8 A HA 0.482 4.803 4.320 0.000 0.000 0.291 8 A C -1.785 175.378 177.584 -0.701 0.000 1.062 8 A CA -0.915 50.583 52.037 -0.899 0.000 0.666 8 A CB 0.633 19.379 19.000 -0.423 0.000 1.281 8 A HN 0.331 nan 8.150 nan 0.000 0.421 9 W N 0.195 121.413 121.300 -0.137 0.000 2.315 9 W HA 0.632 5.292 4.660 0.000 0.000 0.316 9 W C -0.667 175.916 176.519 0.107 0.000 1.211 9 W CA 0.678 58.117 57.345 0.155 0.000 1.201 9 W CB 0.799 30.330 29.460 0.119 0.000 1.184 9 W HN 0.583 nan 8.180 nan 0.000 0.544 10 Y N 0.900 121.542 120.300 0.569 0.000 2.512 10 Y HA 0.458 5.008 4.550 0.001 0.000 0.348 10 Y C -0.131 175.802 175.900 0.055 0.000 0.990 10 Y CA -1.452 56.827 58.100 0.297 0.000 1.033 10 Y CB 1.237 39.730 38.460 0.054 0.000 1.259 10 Y HN -0.070 nan 8.280 nan 0.000 0.461 11 V N 2.774 122.527 119.914 -0.269 0.000 2.488 11 V HA 0.278 4.398 4.120 0.000 0.000 0.277 11 V C 0.580 176.342 176.094 -0.552 0.000 1.046 11 V CA 0.481 62.287 62.300 -0.824 0.000 0.986 11 V CB 0.810 31.828 31.823 -1.342 0.000 0.989 11 V HN 1.043 nan 8.190 nan 0.000 0.475 12 A N 4.080 126.621 122.820 -0.466 0.000 2.197 12 A HA 0.806 5.127 4.320 0.000 0.000 0.210 12 A C 0.828 178.242 177.584 -0.283 0.000 1.180 12 A CA 0.759 52.634 52.037 -0.271 0.000 0.846 12 A CB 0.240 19.133 19.000 -0.178 0.000 0.884 12 A HN 1.310 nan 8.150 nan 0.000 0.487 13 A N -1.434 121.069 122.820 -0.528 0.000 2.544 13 A HA 0.576 4.896 4.320 0.000 0.000 0.291 13 A C -1.507 175.839 177.584 -0.397 0.000 1.055 13 A CA -0.593 51.267 52.037 -0.296 0.000 0.651 13 A CB 0.005 18.898 19.000 -0.179 0.000 1.296 13 A HN 0.235 nan 8.150 nan 0.000 0.431 14 L N 0.780 121.908 121.223 -0.159 0.000 2.325 14 L HA 0.378 4.719 4.340 0.000 0.000 0.279 14 L C -1.608 175.181 176.870 -0.135 0.000 1.054 14 L CA -2.030 52.713 54.840 -0.161 0.000 0.804 14 L CB 1.759 43.784 42.059 -0.057 0.000 1.200 14 L HN 0.515 nan 8.230 nan 0.000 0.436 15 P HA -0.238 nan 4.420 nan 0.000 0.216 15 P C 1.138 178.397 177.300 -0.068 0.000 1.154 15 P CA 1.205 64.249 63.100 -0.093 0.000 0.865 15 P CB 0.076 31.729 31.700 -0.078 0.000 0.789 16 E N 0.352 120.515 120.200 -0.062 0.000 2.333 16 E HA -0.211 4.139 4.350 0.000 0.000 0.198 16 E C 1.322 177.894 176.600 -0.047 0.000 1.007 16 E CA 1.214 57.586 56.400 -0.046 0.000 0.845 16 E CB -0.862 28.813 29.700 -0.041 0.000 0.766 16 E HN 0.429 nan 8.360 nan 0.000 0.507 17 E N 0.574 120.737 120.200 -0.062 0.000 2.371 17 E HA 0.129 4.479 4.350 0.000 0.000 0.194 17 E C 0.533 177.099 176.600 -0.057 0.000 1.012 17 E CA 0.066 56.424 56.400 -0.071 0.000 0.860 17 E CB 0.226 29.863 29.700 -0.106 0.000 0.811 17 E HN 0.251 nan 8.360 nan 0.000 0.502 18 L N 0.984 122.177 121.223 -0.049 0.000 2.343 18 L HA 0.320 4.660 4.340 0.000 0.000 0.275 18 L C 0.378 177.247 176.870 -0.002 0.000 1.056 18 L CA -0.507 54.319 54.840 -0.024 0.000 0.804 18 L CB 1.413 43.451 42.059 -0.035 0.000 1.203 18 L HN 0.030 nan 8.230 nan 0.000 0.440 19 S N 0.055 115.772 115.700 0.028 0.000 2.873 19 S HA 0.242 4.712 4.470 0.000 0.000 0.303 19 S C 0.242 174.892 174.600 0.083 0.000 1.222 19 S CA -0.880 57.343 58.200 0.038 0.000 0.923 19 S CB 1.264 64.476 63.200 0.019 0.000 1.286 19 S HN 0.595 nan 8.310 nan 0.000 0.571 20 E N 0.455 120.696 120.200 0.068 0.000 2.418 20 E HA 0.034 4.384 4.350 0.000 0.000 0.197 20 E C 0.225 176.853 176.600 0.047 0.000 1.026 20 E CA 0.438 56.888 56.400 0.082 0.000 0.862 20 E CB 0.023 29.751 29.700 0.047 0.000 0.799 20 E HN 0.345 nan 8.360 nan 0.000 0.518 21 K N 2.335 122.755 120.400 0.034 0.000 2.262 21 K HA 0.175 4.495 4.320 0.000 0.000 0.282 21 K C -2.624 173.993 176.600 0.028 0.000 1.066 21 K CA -2.286 54.007 56.287 0.010 0.000 0.901 21 K CB 0.845 33.346 32.500 0.002 0.000 1.089 21 K HN -0.267 nan 8.250 nan 0.000 0.476 22 P HA -0.104 nan 4.420 nan 0.000 0.266 22 P C -1.180 176.136 177.300 0.027 0.000 1.193 22 P CA -0.259 62.870 63.100 0.049 0.000 0.770 22 P CB 0.431 32.119 31.700 -0.019 0.000 0.836 23 L N 2.827 124.070 121.223 0.033 0.000 2.313 23 L HA 0.680 5.020 4.340 0.000 0.000 0.283 23 L C 0.024 176.880 176.870 -0.023 0.000 1.013 23 L CA -0.197 54.633 54.840 -0.017 0.000 0.816 23 L CB 1.036 43.066 42.059 -0.049 0.000 1.236 23 L HN 0.416 nan 8.230 nan 0.000 0.419 24 G N 4.303 113.083 108.800 -0.034 0.000 2.319 24 G HA2 0.606 4.567 3.960 0.000 0.000 0.308 24 G HA3 0.606 4.567 3.960 0.000 0.000 0.308 24 G C -0.876 173.992 174.900 -0.055 0.000 1.117 24 G CA -0.508 44.572 45.100 -0.034 0.000 0.903 24 G HN 0.764 nan 8.290 nan 0.000 0.436 25 R N 1.139 121.598 120.500 -0.069 0.000 2.626 25 R HA 0.514 4.854 4.340 0.000 0.000 0.274 25 R C -0.802 175.462 176.300 -0.060 0.000 1.031 25 R CA -0.480 55.574 56.100 -0.077 0.000 0.898 25 R CB 1.650 31.841 30.300 -0.181 0.000 1.222 25 R HN 0.450 nan 8.270 nan 0.000 0.455 26 T N 4.935 119.508 114.554 0.033 0.000 2.767 26 T HA 0.498 4.848 4.350 0.000 0.000 0.288 26 T C -0.465 174.266 174.700 0.052 0.000 0.963 26 T CA -0.318 61.792 62.100 0.016 0.000 1.019 26 T CB 0.536 69.424 68.868 0.034 0.000 0.923 26 T HN 0.232 nan 8.240 nan 0.000 0.468 27 I N 4.595 125.093 120.570 -0.120 0.000 2.447 27 I HA 0.302 4.472 4.170 0.000 0.000 0.287 27 I C 0.521 176.402 176.117 -0.394 0.000 1.023 27 I CA -0.875 60.291 61.300 -0.224 0.000 1.083 27 I CB 1.476 39.310 38.000 -0.275 0.000 1.245 27 I HN 0.740 nan 8.210 nan 0.000 0.434 28 L N 6.648 127.482 121.223 -0.648 0.000 3.739 28 L HA -0.261 4.079 4.340 0.000 0.000 0.442 28 L C 0.045 176.670 176.870 -0.408 0.000 1.241 28 L CA 0.331 54.547 54.840 -1.041 0.000 0.819 28 L CB -1.590 39.932 42.059 -0.895 0.000 1.679 28 L HN 0.754 nan 8.230 nan 0.000 0.889 29 D N -1.453 118.833 120.400 -0.191 0.000 3.059 29 D HA -0.142 4.499 4.640 0.000 0.000 0.220 29 D C 0.499 176.783 176.300 -0.027 0.000 1.169 29 D CA 1.810 55.814 54.000 0.006 0.000 0.902 29 D CB -0.653 40.249 40.800 0.170 0.000 1.116 29 D HN 0.608 nan 8.370 nan 0.000 0.417 30 T N 1.619 116.115 114.554 -0.098 0.000 2.772 30 T HA 0.414 4.765 4.350 0.000 0.000 0.288 30 T C -2.393 172.233 174.700 -0.123 0.000 0.994 30 T CA -1.193 60.852 62.100 -0.092 0.000 0.951 30 T CB 2.704 71.494 68.868 -0.130 0.000 0.933 30 T HN -0.091 nan 8.240 nan 0.000 0.447 31 P HA 0.343 nan 4.420 nan 0.000 0.282 31 P C -0.901 176.339 177.300 -0.101 0.000 1.274 31 P CA -0.367 62.692 63.100 -0.069 0.000 0.770 31 P CB 0.801 32.483 31.700 -0.029 0.000 0.867 32 L N 2.673 123.817 121.223 -0.131 0.000 2.333 32 L HA 0.744 5.084 4.340 0.000 0.000 0.269 32 L C 0.367 177.204 176.870 -0.055 0.000 1.010 32 L CA -1.159 53.593 54.840 -0.147 0.000 0.818 32 L CB 2.127 44.028 42.059 -0.263 0.000 1.306 32 L HN 0.298 nan 8.230 nan 0.000 0.430 33 A N 3.807 126.632 122.820 0.008 0.000 2.277 33 A HA 0.734 5.054 4.320 0.000 0.000 0.318 33 A C -0.800 176.871 177.584 0.145 0.000 1.339 33 A CA -0.381 51.702 52.037 0.076 0.000 0.875 33 A CB 0.271 19.332 19.000 0.102 0.000 1.158 33 A HN 0.606 nan 8.150 nan 0.000 0.514 34 L N 3.667 124.952 121.223 0.105 0.000 2.296 34 L HA 0.746 5.086 4.340 0.000 0.000 0.286 34 L C -0.518 176.463 176.870 0.185 0.000 1.023 34 L CA -0.784 54.102 54.840 0.077 0.000 0.812 34 L CB 0.975 43.017 42.059 -0.029 0.000 1.223 34 L HN 0.825 nan 8.230 nan 0.000 0.421 35 Y N 0.762 121.062 120.300 -0.001 0.000 2.624 35 Y HA 0.613 5.164 4.550 0.001 0.000 0.334 35 Y C -1.112 174.796 175.900 0.012 0.000 1.155 35 Y CA -1.415 56.687 58.100 0.004 0.000 1.046 35 Y CB 1.393 39.865 38.460 0.020 0.000 1.316 35 Y HN 0.466 nan 8.280 nan 0.000 0.457 36 R N 2.640 123.201 120.500 0.101 0.000 2.294 36 R HA 0.379 4.719 4.340 0.000 0.000 0.319 36 R C -0.843 175.532 176.300 0.125 0.000 0.984 36 R CA -0.397 55.714 56.100 0.018 0.000 0.861 36 R CB 1.108 31.420 30.300 0.020 0.000 1.104 36 R HN 0.945 nan 8.270 nan 0.000 0.451 37 Q N 4.657 124.495 119.800 0.062 0.000 2.396 37 Q HA 0.127 4.467 4.340 0.000 0.000 0.221 37 Q C -1.482 174.566 176.000 0.080 0.000 1.025 37 Q CA -1.708 54.178 55.803 0.139 0.000 0.946 37 Q CB 0.640 29.440 28.738 0.102 0.000 1.224 37 Q HN 0.499 nan 8.270 nan 0.000 0.539 38 P HA -0.203 nan 4.420 nan 0.000 0.219 38 P C 0.216 177.529 177.300 0.020 0.000 1.146 38 P CA 1.479 64.597 63.100 0.031 0.000 0.808 38 P CB 0.085 31.790 31.700 0.008 0.000 0.779 39 D N -1.358 119.056 120.400 0.023 0.000 2.349 39 D HA 0.075 4.715 4.640 0.000 0.000 0.224 39 D C 1.492 177.798 176.300 0.010 0.000 1.029 39 D CA 0.584 54.593 54.000 0.015 0.000 0.879 39 D CB -0.939 39.872 40.800 0.018 0.000 0.906 39 D HN 0.279 nan 8.370 nan 0.000 0.528 40 G N -0.649 108.158 108.800 0.011 0.000 2.199 40 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 40 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 40 G C 0.174 175.069 174.900 -0.009 0.000 0.982 40 G CA 0.207 45.308 45.100 0.002 0.000 0.632 40 G HN 0.398 nan 8.290 nan 0.000 0.529 41 V N 1.554 121.461 119.914 -0.011 0.000 2.530 41 V HA 0.489 4.610 4.120 0.000 0.000 0.282 41 V C 1.170 177.221 176.094 -0.071 0.000 1.048 41 V CA -0.617 61.666 62.300 -0.028 0.000 0.997 41 V CB 1.679 33.493 31.823 -0.015 0.000 0.987 41 V HN 0.234 nan 8.190 nan 0.000 0.477 42 V N 4.508 124.372 119.914 -0.083 0.000 2.614 42 V HA 0.616 4.736 4.120 0.000 0.000 0.291 42 V C 0.593 176.568 176.094 -0.197 0.000 1.049 42 V CA 0.127 62.341 62.300 -0.143 0.000 1.038 42 V CB 1.285 33.053 31.823 -0.092 0.000 0.980 42 V HN 1.066 nan 8.190 nan 0.000 0.481 43 A N 4.013 126.592 122.820 -0.402 0.000 2.413 43 A HA 0.951 5.272 4.320 0.000 0.000 0.307 43 A C -0.379 177.046 177.584 -0.265 0.000 1.087 43 A CA -0.361 51.448 52.037 -0.380 0.000 0.750 43 A CB 1.867 20.478 19.000 -0.649 0.000 1.296 43 A HN 1.382 nan 8.150 nan 0.000 0.423 44 A N 1.958 124.758 122.820 -0.034 0.000 2.457 44 A HA 0.651 4.971 4.320 0.000 0.000 0.283 44 A C -0.930 176.793 177.584 0.231 0.000 1.166 44 A CA -0.250 51.831 52.037 0.073 0.000 0.740 44 A CB 0.236 19.285 19.000 0.081 0.000 1.181 44 A HN 0.757 nan 8.150 nan 0.000 0.446 45 L N 1.933 123.290 121.223 0.224 0.000 2.330 45 L HA 0.545 4.885 4.340 0.000 0.000 0.271 45 L C -0.185 176.833 176.870 0.247 0.000 1.013 45 L CA -1.259 53.737 54.840 0.261 0.000 0.816 45 L CB 1.670 43.833 42.059 0.174 0.000 1.287 45 L HN 0.662 nan 8.230 nan 0.000 0.435 46 L N 1.513 122.938 121.223 0.337 0.000 2.513 46 L HA 0.019 4.359 4.340 0.000 0.000 0.272 46 L C 0.449 177.370 176.870 0.085 0.000 1.187 46 L CA 0.464 55.468 54.840 0.273 0.000 0.895 46 L CB 0.059 42.268 42.059 0.250 0.000 1.147 46 L HN 0.492 nan 8.230 nan 0.000 0.483 47 D N 5.933 126.358 120.400 0.042 0.000 2.982 47 D HA 0.200 4.840 4.640 0.000 0.000 0.238 47 D C -0.671 175.646 176.300 0.029 0.000 1.168 47 D CA 0.421 54.434 54.000 0.021 0.000 0.947 47 D CB -0.642 40.161 40.800 0.005 0.000 1.147 47 D HN 0.448 nan 8.370 nan 0.000 0.450 48 I N 0.920 121.509 120.570 0.033 0.000 2.560 48 I HA 0.080 4.250 4.170 0.000 0.000 0.283 48 I C -0.277 175.904 176.117 0.107 0.000 1.115 48 I CA -0.948 60.399 61.300 0.078 0.000 1.066 48 I CB 1.620 39.635 38.000 0.024 0.000 1.221 48 I HN 0.006 nan 8.210 nan 0.000 0.450 49 C N 8.074 127.475 119.300 0.167 0.000 2.634 49 C HA 0.146 4.606 4.460 0.000 0.000 0.418 49 C C -0.811 174.356 174.990 0.294 0.000 1.373 49 C CA -0.738 58.388 59.018 0.181 0.000 1.756 49 C CB 0.468 28.376 27.740 0.280 0.000 2.589 49 C HN 0.609 nan 8.230 nan 0.000 0.602 50 P HA -0.119 nan 4.420 nan 0.000 0.222 50 P C 1.273 178.726 177.300 0.255 0.000 1.147 50 P CA 1.390 64.659 63.100 0.282 0.000 0.790 50 P CB -0.222 31.624 31.700 0.242 0.000 0.780 51 H N 0.100 119.233 119.070 0.106 0.000 2.290 51 H HA 0.117 4.673 4.556 0.000 0.000 0.306 51 H C 0.999 176.171 175.328 -0.260 0.000 1.049 51 H CA 1.119 57.135 56.048 -0.054 0.000 1.288 51 H CB 0.284 30.023 29.762 -0.039 0.000 1.406 51 H HN -0.116 nan 8.280 nan 0.000 0.515 52 R N -0.857 119.381 120.500 -0.437 0.000 2.596 52 R HA 0.117 4.457 4.340 0.000 0.000 0.369 52 R C -0.532 175.543 176.300 -0.375 0.000 1.042 52 R CA 0.065 55.748 56.100 -0.695 0.000 1.120 52 R CB 0.629 30.559 30.300 -0.616 0.000 1.353 52 R HN 0.457 nan 8.270 nan 0.000 0.564 53 F N -1.217 118.786 119.950 0.087 0.000 2.884 53 F HA -0.288 4.239 4.527 0.000 0.000 0.294 53 F C 0.718 176.580 175.800 0.103 0.000 0.723 53 F CA -0.041 58.010 58.000 0.085 0.000 1.294 53 F CB -1.762 37.271 39.000 0.055 0.000 1.551 53 F HN 0.155 nan 8.300 nan 0.000 0.363 54 A N 1.348 124.352 122.820 0.306 0.000 2.406 54 A HA 0.448 4.769 4.320 0.000 0.000 0.243 54 A C -1.802 175.873 177.584 0.153 0.000 1.082 54 A CA -0.814 51.350 52.037 0.213 0.000 0.786 54 A CB -0.071 19.081 19.000 0.253 0.000 1.029 54 A HN 0.047 nan 8.150 nan 0.000 0.495 55 P HA 0.164 nan 4.420 nan 0.000 0.280 55 P C 0.428 177.760 177.300 0.054 0.000 1.300 55 P CA -0.033 63.100 63.100 0.056 0.000 0.785 55 P CB 0.653 32.368 31.700 0.026 0.000 0.874 56 L N 2.843 124.095 121.223 0.048 0.000 2.265 56 L HA -0.160 4.180 4.340 0.000 0.000 0.215 56 L C 2.430 179.308 176.870 0.012 0.000 1.117 56 L CA 1.679 56.543 54.840 0.040 0.000 0.782 56 L CB -0.824 41.232 42.059 -0.005 0.000 0.914 56 L HN 0.393 nan 8.230 nan 0.000 0.441 57 S N -1.784 113.922 115.700 0.010 0.000 2.507 57 S HA -0.128 4.342 4.470 0.000 0.000 0.235 57 S C 1.197 175.792 174.600 -0.008 0.000 0.988 57 S CA 0.838 59.038 58.200 -0.000 0.000 0.944 57 S CB -0.231 62.971 63.200 0.004 0.000 0.762 57 S HN 0.361 nan 8.310 nan 0.000 0.526 58 D N 1.577 121.976 120.400 -0.001 0.000 2.339 58 D HA 0.301 4.942 4.640 0.000 0.000 0.217 58 D C 0.984 177.282 176.300 -0.003 0.000 1.050 58 D CA 0.253 54.249 54.000 -0.006 0.000 0.856 58 D CB 0.210 41.004 40.800 -0.009 0.000 0.922 58 D HN 0.528 nan 8.370 nan 0.000 0.518 59 G N 0.452 109.251 108.800 -0.000 0.000 2.568 59 G HA2 0.635 4.596 3.960 0.000 0.000 0.293 59 G HA3 0.635 4.596 3.960 0.000 0.000 0.293 59 G C 0.073 174.958 174.900 -0.024 0.000 1.347 59 G CA -0.572 44.531 45.100 0.005 0.000 1.039 59 G HN 0.165 nan 8.290 nan 0.000 0.523 60 I N -3.009 117.550 120.570 -0.019 0.000 3.108 60 I HA 0.653 4.824 4.170 0.000 0.000 0.312 60 I C -1.177 174.912 176.117 -0.046 0.000 1.095 60 I CA -1.278 60.001 61.300 -0.035 0.000 1.000 60 I CB 1.964 39.956 38.000 -0.014 0.000 1.229 60 I HN 0.166 nan 8.210 nan 0.000 0.454 61 L N 3.159 124.349 121.223 -0.055 0.000 2.349 61 L HA 0.448 4.788 4.340 0.000 0.000 0.275 61 L C -0.240 176.620 176.870 -0.017 0.000 1.115 61 L CA -0.076 54.736 54.840 -0.046 0.000 0.820 61 L CB 1.379 43.416 42.059 -0.038 0.000 1.135 61 L HN 0.391 nan 8.230 nan 0.000 0.445 62 V N 4.467 124.380 119.914 -0.002 0.000 2.380 62 V HA 0.367 4.487 4.120 0.000 0.000 0.286 62 V C -0.139 175.910 176.094 -0.074 0.000 1.015 62 V CA -0.835 61.462 62.300 -0.005 0.000 0.834 62 V CB 1.161 33.012 31.823 0.047 0.000 1.009 62 V HN 0.847 nan 8.190 nan 0.000 0.428 63 N N 4.132 122.758 118.700 -0.123 0.000 2.740 63 N HA -0.208 4.532 4.740 0.000 0.000 0.248 63 N C 1.194 176.422 175.510 -0.469 0.000 1.062 63 N CA 1.363 54.270 53.050 -0.237 0.000 0.704 63 N CB -0.952 37.406 38.487 -0.217 0.000 0.968 63 N HN 1.507 nan 8.380 nan 0.000 0.547 64 G N -1.207 107.437 108.800 -0.259 0.000 2.184 64 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 64 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 64 G C -0.168 174.677 174.900 -0.093 0.000 0.975 64 G CA 0.909 45.899 45.100 -0.183 0.000 0.642 64 G HN 0.792 nan 8.290 nan 0.000 0.536 65 H N -1.064 118.048 119.070 0.069 0.000 2.469 65 H HA 0.570 5.126 4.556 0.000 0.000 0.342 65 H C -0.073 175.275 175.328 0.032 0.000 1.115 65 H CA -1.223 54.876 56.048 0.085 0.000 1.204 65 H CB 2.015 31.818 29.762 0.068 0.000 1.492 65 H HN 0.167 nan 8.280 nan 0.000 0.499 66 L N 2.987 124.294 121.223 0.140 0.000 2.418 66 L HA 0.080 4.421 4.340 0.000 0.000 0.274 66 L C 0.000 176.967 176.870 0.161 0.000 1.135 66 L CA 0.242 55.066 54.840 -0.025 0.000 0.870 66 L CB 0.599 42.518 42.059 -0.233 0.000 1.154 66 L HN 0.660 nan 8.230 nan 0.000 0.462 67 Q N 5.096 124.958 119.800 0.104 0.000 2.271 67 Q HA 0.240 4.580 4.340 0.000 0.000 0.258 67 Q C -0.826 175.273 176.000 0.164 0.000 0.936 67 Q CA -0.708 55.178 55.803 0.138 0.000 0.909 67 Q CB 1.314 30.107 28.738 0.091 0.000 1.253 67 Q HN 0.871 nan 8.270 nan 0.000 0.440 68 C N 6.898 126.348 119.300 0.250 0.000 2.648 68 C HA 0.242 4.702 4.460 0.000 0.000 0.419 68 C C -0.936 174.164 174.990 0.183 0.000 1.352 68 C CA -1.405 57.767 59.018 0.256 0.000 1.816 68 C CB 0.203 28.164 27.740 0.369 0.000 2.598 68 C HN 0.771 nan 8.230 nan 0.000 0.598 69 P HA -0.098 nan 4.420 nan 0.000 0.233 69 P C 0.950 178.320 177.300 0.117 0.000 1.167 69 P CA 1.403 64.558 63.100 0.092 0.000 0.770 69 P CB -0.045 31.679 31.700 0.040 0.000 0.837 70 Y N 0.632 120.925 120.300 -0.011 0.000 2.186 70 Y HA -0.062 4.489 4.550 0.000 0.000 0.286 70 Y C 1.518 177.227 175.900 -0.318 0.000 1.109 70 Y CA 0.910 58.901 58.100 -0.181 0.000 1.099 70 Y CB 0.097 38.475 38.460 -0.136 0.000 1.030 70 Y HN 0.010 nan 8.280 nan 0.000 0.495 71 H N -1.138 118.077 119.070 0.242 0.000 2.674 71 H HA 0.293 4.849 4.556 0.000 0.000 0.274 71 H C 0.947 176.410 175.328 0.225 0.000 1.121 71 H CA 0.430 56.577 56.048 0.166 0.000 1.132 71 H CB 0.914 30.664 29.762 -0.020 0.000 1.606 71 H HN 0.566 nan 8.280 nan 0.000 0.558 72 G N 0.870 109.801 108.800 0.219 0.000 2.159 72 G HA2 -0.297 3.664 3.960 0.000 0.000 0.256 72 G HA3 -0.297 3.664 3.960 0.000 0.000 0.256 72 G C 0.161 175.062 174.900 0.001 0.000 0.977 72 G CA -0.082 45.078 45.100 0.100 0.000 0.652 72 G HN 0.312 nan 8.290 nan 0.000 0.531 73 L N 0.445 121.682 121.223 0.023 0.000 2.485 73 L HA 0.333 4.673 4.340 0.000 0.000 0.275 73 L C 0.729 177.415 176.870 -0.306 0.000 1.207 73 L CA 0.474 55.191 54.840 -0.204 0.000 0.855 73 L CB 0.424 42.383 42.059 -0.167 0.000 1.114 73 L HN 0.295 nan 8.230 nan 0.000 0.485 74 E N 2.677 122.588 120.200 -0.481 0.000 2.195 74 E HA 0.566 4.916 4.350 0.000 0.000 0.271 74 E C -1.450 174.775 176.600 -0.625 0.000 0.923 74 E CA -0.533 55.682 56.400 -0.308 0.000 0.790 74 E CB 1.936 31.628 29.700 -0.013 0.000 1.155 74 E HN 0.210 nan 8.360 nan 0.000 0.402 75 F N 0.982 120.968 119.950 0.059 0.000 2.577 75 F HA 0.265 4.792 4.527 0.000 0.000 0.318 75 F C 0.188 176.042 175.800 0.089 0.000 1.065 75 F CA -1.135 56.896 58.000 0.052 0.000 0.929 75 F CB 1.350 40.408 39.000 0.096 0.000 1.237 75 F HN 0.389 nan 8.300 nan 0.000 0.468 76 D N -0.190 120.353 120.400 0.240 0.000 2.437 76 D HA 0.369 5.009 4.640 0.000 0.000 0.259 76 D C 1.323 177.798 176.300 0.291 0.000 1.118 76 D CA -0.628 53.518 54.000 0.243 0.000 1.017 76 D CB 0.644 41.517 40.800 0.121 0.000 1.120 76 D HN 0.616 nan 8.370 nan 0.000 0.541 77 G N -1.135 107.815 108.800 0.250 0.000 2.479 77 G HA2 -0.089 3.871 3.960 0.000 0.000 0.220 77 G HA3 -0.089 3.871 3.960 0.000 0.000 0.220 77 G C 1.209 176.184 174.900 0.124 0.000 1.115 77 G CA 0.518 45.716 45.100 0.164 0.000 0.757 77 G HN 0.642 nan 8.290 nan 0.000 0.560 78 G N -0.941 107.933 108.800 0.122 0.000 3.042 78 G HA2 0.393 4.353 3.960 0.000 0.000 0.212 78 G HA3 0.393 4.353 3.960 0.000 0.000 0.212 78 G C 1.222 176.184 174.900 0.103 0.000 1.166 78 G CA 0.444 45.599 45.100 0.091 0.000 0.767 78 G HN 1.314 nan 8.290 nan 0.000 0.546 79 G N -0.723 108.171 108.800 0.158 0.000 2.176 79 G HA2 -0.295 3.665 3.960 0.000 0.000 0.253 79 G HA3 -0.295 3.665 3.960 0.000 0.000 0.253 79 G C 0.372 175.423 174.900 0.252 0.000 0.979 79 G CA 0.396 45.599 45.100 0.170 0.000 0.641 79 G HN 0.777 nan 8.290 nan 0.000 0.530 80 Q N 0.303 120.221 119.800 0.196 0.000 2.313 80 Q HA 0.410 4.750 4.340 0.000 0.000 0.266 80 Q C 0.742 176.842 176.000 0.166 0.000 0.989 80 Q CA -0.182 55.714 55.803 0.155 0.000 0.890 80 Q CB 0.556 29.337 28.738 0.072 0.000 1.200 80 Q HN 0.583 nan 8.270 nan 0.000 0.396 81 C N 5.603 124.968 119.300 0.108 0.000 2.555 81 C HA 0.258 4.718 4.460 0.000 0.000 0.385 81 C C 1.388 176.278 174.990 -0.167 0.000 1.296 81 C CA -0.231 58.689 59.018 -0.163 0.000 1.757 81 C CB -1.052 26.587 27.740 -0.168 0.000 2.445 81 C HN 0.796 nan 8.230 nan 0.000 0.571 82 V N 3.348 123.118 119.914 -0.241 0.000 3.621 82 V HA 0.364 4.484 4.120 0.000 0.000 0.285 82 V C 0.602 176.637 176.094 -0.098 0.000 1.346 82 V CA 0.524 62.702 62.300 -0.204 0.000 1.104 82 V CB -1.190 30.392 31.823 -0.401 0.000 0.913 82 V HN 0.952 nan 8.190 nan 0.000 0.432 83 H N 0.967 119.881 119.070 -0.260 0.000 3.137 83 H HA 0.411 4.967 4.556 0.000 0.000 0.336 83 H C -1.882 173.322 175.328 -0.208 0.000 1.055 83 H CA -0.457 55.476 56.048 -0.193 0.000 1.349 83 H CB 1.786 31.462 29.762 -0.144 0.000 1.939 83 H HN 0.311 nan 8.280 nan 0.000 0.487 84 N N 6.477 124.909 118.700 -0.446 0.000 2.531 84 N HA 0.193 4.933 4.740 0.000 0.000 0.268 84 N C -2.253 172.905 175.510 -0.587 0.000 1.023 84 N CA -2.210 50.569 53.050 -0.453 0.000 0.896 84 N CB 1.958 40.316 38.487 -0.214 0.000 1.233 84 N HN 0.377 nan 8.380 nan 0.000 0.512 85 P HA 0.021 nan 4.420 nan 0.000 0.242 85 P C -0.640 176.280 177.300 -0.634 0.000 1.197 85 P CA 0.569 63.256 63.100 -0.688 0.000 0.765 85 P CB 0.004 31.296 31.700 -0.680 0.000 0.936 86 H N -0.314 118.647 119.070 -0.181 0.000 2.499 86 H HA 0.412 4.968 4.556 0.000 0.000 0.340 86 H C 1.496 176.760 175.328 -0.106 0.000 1.148 86 H CA 0.299 56.267 56.048 -0.133 0.000 1.215 86 H CB 1.320 30.980 29.762 -0.170 0.000 1.529 86 H HN 0.085 nan 8.280 nan 0.000 0.510 87 G N 2.649 111.473 108.800 0.041 0.000 2.596 87 G HA2 -0.410 3.551 3.960 0.000 0.000 0.295 87 G HA3 -0.410 3.551 3.960 0.000 0.000 0.295 87 G C 0.964 175.856 174.900 -0.012 0.000 1.240 87 G CA 0.543 45.646 45.100 0.005 0.000 0.985 87 G HN 0.810 nan 8.290 nan 0.000 0.555 88 N N 2.731 121.421 118.700 -0.016 0.000 2.515 88 N HA 0.234 4.974 4.740 0.000 0.000 0.191 88 N C 1.665 177.163 175.510 -0.020 0.000 1.182 88 N CA 1.582 54.623 53.050 -0.016 0.000 0.879 88 N CB -0.247 38.231 38.487 -0.014 0.000 0.984 88 N HN 2.410 nan 8.380 nan 0.000 0.453 89 G N -0.289 108.491 108.800 -0.034 0.000 2.179 89 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 89 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 89 G C 0.295 175.171 174.900 -0.040 0.000 1.010 89 G CA 0.284 45.355 45.100 -0.048 0.000 0.736 89 G HN 0.847 nan 8.290 nan 0.000 0.513 90 A N -0.270 122.528 122.820 -0.037 0.000 2.462 90 A HA 0.650 4.970 4.320 0.000 0.000 0.243 90 A C 0.916 178.474 177.584 -0.043 0.000 1.076 90 A CA 0.311 52.329 52.037 -0.032 0.000 0.773 90 A CB 0.255 19.239 19.000 -0.026 0.000 1.010 90 A HN 0.572 nan 8.150 nan 0.000 0.493 91 R N 2.556 123.036 120.500 -0.034 0.000 2.564 91 R HA 0.277 4.617 4.340 0.000 0.000 0.282 91 R C -2.563 173.727 176.300 -0.016 0.000 1.573 91 R CA -1.289 54.790 56.100 -0.036 0.000 1.588 91 R CB 0.780 31.054 30.300 -0.044 0.000 1.154 91 R HN 0.661 nan 8.270 nan 0.000 0.606 92 P HA 0.069 nan 4.420 nan 0.000 0.272 92 P C 0.536 177.847 177.300 0.018 0.000 1.230 92 P CA -0.132 62.969 63.100 0.003 0.000 0.788 92 P CB 1.118 32.819 31.700 0.002 0.000 0.949 93 A N 2.266 125.099 122.820 0.022 0.000 2.032 93 A HA -0.196 4.124 4.320 0.000 0.000 0.221 93 A C 2.145 179.760 177.584 0.051 0.000 1.165 93 A CA 2.151 54.209 52.037 0.034 0.000 0.645 93 A CB -1.586 17.429 19.000 0.026 0.000 0.807 93 A HN 0.697 nan 8.150 nan 0.000 0.453 94 S N -0.329 115.399 115.700 0.047 0.000 2.500 94 S HA -0.008 4.462 4.470 0.000 0.000 0.239 94 S C 1.402 176.059 174.600 0.095 0.000 0.989 94 S CA 1.251 59.489 58.200 0.064 0.000 0.951 94 S CB -0.527 62.704 63.200 0.052 0.000 0.759 94 S HN 0.506 nan 8.310 nan 0.000 0.523 95 L N 0.794 122.076 121.223 0.098 0.000 2.567 95 L HA 0.212 4.552 4.340 0.000 0.000 0.225 95 L C 0.253 177.288 176.870 0.274 0.000 1.119 95 L CA -0.220 54.714 54.840 0.157 0.000 0.871 95 L CB -0.464 41.643 42.059 0.080 0.000 1.036 95 L HN 0.245 nan 8.230 nan 0.000 0.459 96 N N 0.600 119.421 118.700 0.201 0.000 2.525 96 N HA 0.139 4.880 4.740 0.000 0.000 0.271 96 N C -0.423 175.193 175.510 0.177 0.000 1.194 96 N CA 0.062 53.253 53.050 0.234 0.000 0.964 96 N CB 2.579 41.146 38.487 0.133 0.000 1.126 96 N HN -0.185 nan 8.380 nan 0.000 0.452 97 V N 1.265 121.247 119.914 0.113 0.000 2.732 97 V HA 0.302 4.422 4.120 0.000 0.000 0.310 97 V C 0.347 176.427 176.094 -0.022 0.000 1.053 97 V CA -1.012 61.259 62.300 -0.048 0.000 0.957 97 V CB 1.639 33.250 31.823 -0.353 0.000 1.018 97 V HN 0.666 nan 8.190 nan 0.000 0.452 98 R N 3.333 123.810 120.500 -0.039 0.000 2.489 98 R HA 0.293 4.634 4.340 0.000 0.000 0.287 98 R C -0.258 175.984 176.300 -0.097 0.000 1.053 98 R CA 0.361 56.394 56.100 -0.112 0.000 1.036 98 R CB 0.542 30.731 30.300 -0.185 0.000 0.966 98 R HN 0.778 nan 8.270 nan 0.000 0.432 99 S N 3.745 119.358 115.700 -0.145 0.000 2.503 99 S HA 0.543 5.013 4.470 0.000 0.000 0.301 99 S C -1.205 173.303 174.600 -0.153 0.000 1.087 99 S CA -0.722 57.470 58.200 -0.013 0.000 1.042 99 S CB 0.575 63.797 63.200 0.038 0.000 1.043 99 S HN 0.431 nan 8.310 nan 0.000 0.489 100 F N 3.490 123.472 119.950 0.052 0.000 2.450 100 F HA 0.484 5.011 4.527 0.000 0.000 0.332 100 F C -2.013 173.849 175.800 0.103 0.000 1.093 100 F CA -2.207 55.839 58.000 0.077 0.000 1.003 100 F CB 0.803 39.848 39.000 0.076 0.000 1.151 100 F HN 0.369 nan 8.300 nan 0.000 0.474 101 P HA 0.135 nan 4.420 nan 0.000 0.264 101 P C -1.052 176.499 177.300 0.420 0.000 1.193 101 P CA 0.092 63.347 63.100 0.259 0.000 0.763 101 P CB 0.932 32.715 31.700 0.139 0.000 0.810 102 V N 4.899 125.030 119.914 0.363 0.000 2.760 102 V HA 0.567 4.687 4.120 0.000 0.000 0.309 102 V C -1.293 174.943 176.094 0.236 0.000 1.077 102 V CA -0.724 61.783 62.300 0.344 0.000 0.910 102 V CB 2.488 34.422 31.823 0.185 0.000 1.008 102 V HN 0.158 nan 8.190 nan 0.000 0.424 103 V N 5.660 125.692 119.914 0.196 0.000 2.577 103 V HA 0.492 4.612 4.120 0.000 0.000 0.303 103 V C -0.349 175.791 176.094 0.077 0.000 1.042 103 V CA -0.577 61.747 62.300 0.040 0.000 0.872 103 V CB 1.822 33.525 31.823 -0.200 0.000 0.998 103 V HN 0.986 nan 8.190 nan 0.000 0.423 104 E N 5.402 125.621 120.200 0.032 0.000 2.115 104 E HA 0.625 4.976 4.350 0.000 0.000 0.282 104 E C -0.404 176.217 176.600 0.035 0.000 0.987 104 E CA -0.535 55.880 56.400 0.025 0.000 0.797 104 E CB 0.924 30.616 29.700 -0.013 0.000 1.086 104 E HN 0.644 nan 8.360 nan 0.000 0.397 105 R N 3.756 124.315 120.500 0.098 0.000 2.604 105 R HA 0.141 4.481 4.340 0.000 0.000 0.270 105 R C -1.152 175.225 176.300 0.130 0.000 1.052 105 R CA -0.375 55.775 56.100 0.083 0.000 0.902 105 R CB 1.011 31.329 30.300 0.029 0.000 1.233 105 R HN 0.576 nan 8.270 nan 0.000 0.455 106 D N 2.552 123.002 120.400 0.084 0.000 2.751 106 D HA -0.235 4.405 4.640 0.000 0.000 0.233 106 D C 0.027 176.350 176.300 0.039 0.000 1.149 106 D CA 1.526 55.583 54.000 0.096 0.000 0.682 106 D CB -1.130 39.794 40.800 0.206 0.000 1.068 106 D HN 1.022 nan 8.370 nan 0.000 0.429 107 A N -1.234 121.584 122.820 -0.003 0.000 2.791 107 A HA -0.176 4.144 4.320 0.000 0.000 0.292 107 A C 0.164 177.669 177.584 -0.132 0.000 1.487 107 A CA 1.408 53.414 52.037 -0.052 0.000 0.760 107 A CB -1.612 17.366 19.000 -0.037 0.000 1.031 107 A HN 0.516 nan 8.150 nan 0.000 0.503 108 L N -0.868 120.254 121.223 -0.167 0.000 2.424 108 L HA 0.624 4.965 4.340 0.000 0.000 0.258 108 L C -0.370 176.282 176.870 -0.364 0.000 0.995 108 L CA -1.127 53.476 54.840 -0.395 0.000 0.821 108 L CB 1.926 43.615 42.059 -0.615 0.000 1.383 108 L HN 0.197 nan 8.230 nan 0.000 0.410 109 I N 1.184 121.459 120.570 -0.491 0.000 2.337 109 I HA 0.218 4.389 4.170 0.000 0.000 0.285 109 I C -0.832 175.079 176.117 -0.343 0.000 1.041 109 I CA -0.445 60.676 61.300 -0.298 0.000 1.199 109 I CB 0.584 38.438 38.000 -0.242 0.000 1.370 109 I HN 0.486 nan 8.210 nan 0.000 0.470 110 W N 7.173 128.424 121.300 -0.080 0.000 2.365 110 W HA 0.620 5.280 4.660 0.001 0.000 0.316 110 W C 0.122 176.820 176.519 0.298 0.000 1.164 110 W CA -0.259 57.121 57.345 0.059 0.000 1.204 110 W CB 1.245 30.678 29.460 -0.045 0.000 1.213 110 W HN 0.216 nan 8.180 nan 0.000 0.539 111 I N 2.514 123.481 120.570 0.661 0.000 2.730 111 I HA 0.265 4.435 4.170 0.000 0.000 0.298 111 I C -1.072 175.354 176.117 0.516 0.000 1.089 111 I CA -1.132 60.498 61.300 0.551 0.000 1.041 111 I CB 2.382 40.509 38.000 0.213 0.000 1.235 111 I HN 0.416 nan 8.210 nan 0.000 0.423 112 W N 8.137 129.468 121.300 0.051 0.000 2.299 112 W HA 0.373 5.033 4.660 0.000 0.000 0.319 112 W C -2.271 174.274 176.519 0.043 0.000 1.008 112 W CA -1.953 55.238 57.345 -0.257 0.000 1.384 112 W CB 1.728 30.693 29.460 -0.825 0.000 1.220 112 W HN 0.334 nan 8.180 nan 0.000 0.402 113 P HA 0.069 nan 4.420 nan 0.000 0.245 113 P C 0.816 178.164 177.300 0.079 0.000 1.206 113 P CA 0.596 63.764 63.100 0.113 0.000 0.781 113 P CB 0.957 32.580 31.700 -0.130 0.000 0.994 114 G N 0.132 108.820 108.800 -0.186 0.000 2.773 114 G HA2 0.071 4.031 3.960 0.000 0.000 0.186 114 G HA3 0.071 4.031 3.960 0.000 0.000 0.186 114 G C -0.652 174.407 174.900 0.264 0.000 1.411 114 G CA -0.233 44.851 45.100 -0.026 0.000 1.054 114 G HN -0.019 nan 8.290 nan 0.000 0.579 115 D N 1.482 122.067 120.400 0.309 0.000 2.402 115 D HA 0.037 4.678 4.640 0.000 0.000 0.268 115 D C -0.812 175.654 176.300 0.278 0.000 1.294 115 D CA -1.270 52.880 54.000 0.250 0.000 0.945 115 D CB 1.434 42.350 40.800 0.193 0.000 1.112 115 D HN -0.023 nan 8.370 nan 0.000 0.517 116 P HA -0.143 nan 4.420 nan 0.000 0.220 116 P C 0.941 178.129 177.300 -0.186 0.000 1.148 116 P CA 0.733 63.791 63.100 -0.071 0.000 0.803 116 P CB 0.204 31.863 31.700 -0.068 0.000 0.782 117 A N -0.237 122.522 122.820 -0.102 0.000 2.119 117 A HA -0.006 4.314 4.320 0.000 0.000 0.217 117 A C 2.152 179.635 177.584 -0.169 0.000 1.153 117 A CA 0.796 52.766 52.037 -0.112 0.000 0.692 117 A CB -1.168 17.801 19.000 -0.052 0.000 0.799 117 A HN 0.195 nan 8.150 nan 0.000 0.458 118 L N -1.261 119.837 121.223 -0.208 0.000 2.607 118 L HA 0.201 4.541 4.340 0.000 0.000 0.228 118 L C 2.303 178.701 176.870 -0.787 0.000 1.123 118 L CA 0.165 54.852 54.840 -0.254 0.000 0.890 118 L CB -0.473 41.617 42.059 0.053 0.000 1.103 118 L HN 0.387 nan 8.230 nan 0.000 0.468 119 A N 0.869 122.904 122.820 -1.309 0.000 2.848 119 A HA -0.220 4.100 4.320 0.000 0.000 0.181 119 A C 0.615 177.705 177.584 -0.824 0.000 1.005 119 A CA 1.511 52.379 52.037 -1.949 0.000 1.013 119 A CB -0.431 17.821 19.000 -1.246 0.000 0.808 119 A HN 0.525 nan 8.150 nan 0.000 0.570 120 D N -3.111 117.158 120.400 -0.217 0.000 4.150 120 D HA -0.078 4.562 4.640 0.000 0.000 0.231 120 D C -1.686 174.778 176.300 0.273 0.000 1.129 120 D CA 0.614 54.634 54.000 0.033 0.000 1.005 120 D CB -0.738 40.041 40.800 -0.036 0.000 0.691 120 D HN 0.156 nan 8.370 nan 0.000 0.320 121 P HA -0.089 nan 4.420 nan 0.000 0.222 121 P C 1.481 178.620 177.300 -0.268 0.000 1.142 121 P CA 1.476 64.450 63.100 -0.210 0.000 0.788 121 P CB -0.008 31.576 31.700 -0.193 0.000 0.767 122 G N 0.181 108.916 108.800 -0.108 0.000 2.598 122 G HA2 -0.030 3.931 3.960 0.000 0.000 0.215 122 G HA3 -0.030 3.931 3.960 0.000 0.000 0.215 122 G C 1.495 176.328 174.900 -0.110 0.000 1.131 122 G CA 0.581 45.612 45.100 -0.114 0.000 0.785 122 G HN 0.406 nan 8.290 nan 0.000 0.539 123 A N -0.055 122.739 122.820 -0.043 0.000 2.275 123 A HA 0.471 4.791 4.320 0.000 0.000 0.212 123 A C 0.877 178.379 177.584 -0.138 0.000 1.201 123 A CA -0.437 51.608 52.037 0.014 0.000 0.843 123 A CB -0.055 19.082 19.000 0.228 0.000 0.873 123 A HN 0.301 nan 8.150 nan 0.000 0.492 124 I N 1.806 122.082 120.570 -0.490 0.000 2.618 124 I HA 0.095 4.265 4.170 0.000 0.000 0.284 124 I C -2.018 173.733 176.117 -0.611 0.000 1.146 124 I CA -1.609 59.155 61.300 -0.892 0.000 1.425 124 I CB 0.702 37.914 38.000 -1.313 0.000 1.383 124 I HN 0.095 nan 8.210 nan 0.000 0.562 125 P HA -0.062 nan 4.420 nan 0.000 0.267 125 P C -0.817 176.460 177.300 -0.040 0.000 1.201 125 P CA -0.047 62.947 63.100 -0.177 0.000 0.775 125 P CB 0.375 32.152 31.700 0.128 0.000 0.854 126 D N 1.378 121.735 120.400 -0.072 0.000 2.347 126 D HA 0.198 4.838 4.640 0.000 0.000 0.235 126 D C -1.006 175.215 176.300 -0.132 0.000 1.149 126 D CA -0.122 53.839 54.000 -0.066 0.000 0.850 126 D CB -0.304 40.421 40.800 -0.126 0.000 1.061 126 D HN 0.126 nan 8.370 nan 0.000 0.487 127 F N 2.119 122.080 119.950 0.017 0.000 2.818 127 F HA 0.332 4.859 4.527 0.001 0.000 0.369 127 F C 1.827 177.625 175.800 -0.004 0.000 1.327 127 F CA -0.697 57.326 58.000 0.039 0.000 1.211 127 F CB 1.069 40.138 39.000 0.115 0.000 1.036 127 F HN 0.550 nan 8.300 nan 0.000 0.510 128 G N 0.194 109.027 108.800 0.055 0.000 2.475 128 G HA2 -0.366 3.594 3.960 0.000 0.000 0.220 128 G HA3 -0.366 3.594 3.960 0.000 0.000 0.220 128 G C 1.869 176.754 174.900 -0.026 0.000 1.125 128 G CA 1.384 46.493 45.100 0.015 0.000 0.755 128 G HN 0.642 nan 8.290 nan 0.000 0.565 129 C N 0.047 119.280 119.300 -0.112 0.000 2.401 129 C HA 0.093 4.553 4.460 0.000 0.000 0.286 129 C C 2.631 177.531 174.990 -0.150 0.000 1.332 129 C CA 0.596 59.431 59.018 -0.305 0.000 1.795 129 C CB -1.156 26.251 27.740 -0.555 0.000 1.922 129 C HN 0.453 nan 8.230 nan 0.000 0.520 130 R N 1.233 121.729 120.500 -0.007 0.000 2.189 130 R HA 0.018 4.358 4.340 0.000 0.000 0.223 130 R C 1.715 178.035 176.300 0.033 0.000 1.092 130 R CA 1.634 57.756 56.100 0.036 0.000 0.989 130 R CB -0.131 30.214 30.300 0.074 0.000 0.876 130 R HN 0.733 nan 8.270 nan 0.000 0.457 131 V N -3.056 116.877 119.914 0.032 0.000 3.253 131 V HA 0.180 4.301 4.120 0.000 0.000 0.320 131 V C -0.122 176.001 176.094 0.048 0.000 1.442 131 V CA -0.635 61.686 62.300 0.035 0.000 1.097 131 V CB 0.452 32.291 31.823 0.027 0.000 1.008 131 V HN -0.083 nan 8.190 nan 0.000 0.463 132 D N 3.510 123.949 120.400 0.065 0.000 2.339 132 D HA 0.240 4.880 4.640 0.000 0.000 0.256 132 D C -1.069 175.321 176.300 0.150 0.000 1.214 132 D CA -1.722 52.347 54.000 0.115 0.000 0.877 132 D CB 2.221 43.123 40.800 0.169 0.000 1.111 132 D HN 0.216 nan 8.370 nan 0.000 0.478 133 P HA -0.124 nan 4.420 nan 0.000 0.226 133 P C 0.749 178.090 177.300 0.069 0.000 1.146 133 P CA 0.575 63.717 63.100 0.070 0.000 0.773 133 P CB 0.223 31.949 31.700 0.044 0.000 0.772 134 A N -2.244 120.642 122.820 0.110 0.000 2.208 134 A HA 0.068 4.389 4.320 0.000 0.000 0.209 134 A C 0.425 177.951 177.584 -0.096 0.000 1.161 134 A CA 0.393 52.438 52.037 0.014 0.000 0.782 134 A CB -0.591 18.420 19.000 0.019 0.000 0.816 134 A HN 0.114 nan 8.150 nan 0.000 0.477 135 Y N -1.520 118.775 120.300 -0.009 0.000 2.562 135 Y HA 0.659 5.210 4.550 0.000 0.000 0.343 135 Y C 0.203 176.076 175.900 -0.046 0.000 1.025 135 Y CA -1.273 56.809 58.100 -0.030 0.000 1.082 135 Y CB 1.263 39.728 38.460 0.009 0.000 1.264 135 Y HN 0.105 nan 8.280 nan 0.000 0.478 136 R N 0.755 121.299 120.500 0.074 0.000 2.393 136 R HA 0.555 4.896 4.340 0.000 0.000 0.315 136 R C -1.613 174.699 176.300 0.020 0.000 0.952 136 R CA -0.404 55.698 56.100 0.003 0.000 0.842 136 R CB 0.821 31.069 30.300 -0.087 0.000 1.163 136 R HN 0.661 nan 8.270 nan 0.000 0.450 137 T N 4.563 119.135 114.554 0.030 0.000 2.797 137 T HA 0.565 4.916 4.350 0.000 0.000 0.279 137 T C -0.827 173.882 174.700 0.015 0.000 0.991 137 T CA -0.490 61.630 62.100 0.033 0.000 0.979 137 T CB 1.192 70.085 68.868 0.040 0.000 0.943 137 T HN 0.491 nan 8.240 nan 0.000 0.444 138 V N 0.326 120.256 119.914 0.026 0.000 2.925 138 V HA 1.104 5.224 4.120 0.000 0.000 0.311 138 V C -0.102 176.023 176.094 0.051 0.000 1.104 138 V CA -0.471 61.846 62.300 0.028 0.000 0.954 138 V CB 1.595 33.437 31.823 0.032 0.000 1.022 138 V HN 1.117 nan 8.190 nan 0.000 0.427 139 G N 0.742 109.553 108.800 0.018 0.000 2.427 139 G HA2 0.906 4.867 3.960 0.000 0.000 0.306 139 G HA3 0.906 4.867 3.960 0.000 0.000 0.306 139 G C -0.428 174.331 174.900 -0.235 0.000 1.280 139 G CA 0.233 45.308 45.100 -0.041 0.000 0.837 139 G HN 1.894 nan 8.290 nan 0.000 0.482 140 G N -2.063 106.220 108.800 -0.862 0.000 2.490 140 G HA2 0.620 4.580 3.960 0.000 0.000 0.308 140 G HA3 0.620 4.580 3.960 0.000 0.000 0.308 140 G C -2.259 171.968 174.900 -1.122 0.000 1.286 140 G CA -0.246 44.376 45.100 -0.797 0.000 0.825 140 G HN 1.474 nan 8.290 nan 0.000 0.479 141 Y N -0.066 119.876 120.300 -0.596 0.000 2.485 141 Y HA 0.730 5.280 4.550 0.000 0.000 0.345 141 Y C 0.059 175.910 175.900 -0.081 0.000 0.998 141 Y CA -0.257 57.605 58.100 -0.397 0.000 1.059 141 Y CB 2.317 40.627 38.460 -0.250 0.000 1.234 141 Y HN 0.980 nan 8.280 nan 0.000 0.461 142 G N 2.788 110.928 108.800 -1.099 0.000 2.719 142 G HA2 0.393 4.353 3.960 0.000 0.000 0.298 142 G HA3 0.393 4.353 3.960 0.000 0.000 0.298 142 G C -2.478 171.893 174.900 -0.881 0.000 1.411 142 G CA -0.833 43.856 45.100 -0.686 0.000 0.991 142 G HN 0.892 nan 8.290 nan 0.000 0.509 143 H N 0.301 119.070 119.070 -0.502 0.000 2.457 143 H HA 0.723 5.280 4.556 0.001 0.000 0.335 143 H C -0.856 174.405 175.328 -0.113 0.000 1.115 143 H CA -0.467 55.443 56.048 -0.230 0.000 1.219 143 H CB 1.794 31.551 29.762 -0.009 0.000 1.471 143 H HN 0.344 nan 8.280 nan 0.000 0.491 144 V N 4.637 124.176 119.914 -0.624 0.000 2.638 144 V HA 0.122 4.242 4.120 0.000 0.000 0.306 144 V C -0.345 175.512 176.094 -0.395 0.000 1.052 144 V CA -0.984 61.110 62.300 -0.343 0.000 0.885 144 V CB 2.018 33.741 31.823 -0.167 0.000 0.999 144 V HN 0.880 nan 8.190 nan 0.000 0.424 145 D N 3.449 123.742 120.400 -0.179 0.000 2.994 145 D HA 0.280 4.920 4.640 0.000 0.000 0.240 145 D C -0.104 176.157 176.300 -0.065 0.000 1.195 145 D CA 0.326 54.271 54.000 -0.091 0.000 0.957 145 D CB 0.503 41.302 40.800 -0.001 0.000 1.105 145 D HN 0.768 nan 8.370 nan 0.000 0.477 146 C N -0.448 118.803 119.300 -0.082 0.000 3.173 146 C HA 0.462 4.923 4.460 0.000 0.000 0.310 146 C C 0.097 175.083 174.990 -0.008 0.000 1.306 146 C CA -1.322 57.671 59.018 -0.043 0.000 1.426 146 C CB 1.674 29.381 27.740 -0.056 0.000 1.800 146 C HN 0.319 nan 8.230 nan 0.000 0.470 147 N N 0.998 119.711 118.700 0.021 0.000 2.458 147 N HA -0.015 4.725 4.740 0.000 0.000 0.258 147 N C 0.985 176.553 175.510 0.097 0.000 1.219 147 N CA 0.499 53.607 53.050 0.096 0.000 0.902 147 N CB 0.566 39.084 38.487 0.052 0.000 1.076 147 N HN 1.007 nan 8.380 nan 0.000 0.455 148 Y N 3.167 123.482 120.300 0.025 0.000 2.315 148 Y HA -0.110 4.441 4.550 0.000 0.000 0.288 148 Y C 1.622 177.539 175.900 0.029 0.000 1.154 148 Y CA 1.030 59.143 58.100 0.021 0.000 1.229 148 Y CB -0.076 38.432 38.460 0.079 0.000 0.980 148 Y HN 0.467 nan 8.280 nan 0.000 0.540 149 K N 0.885 120.899 120.400 -0.643 0.000 2.211 149 K HA -0.066 4.254 4.320 0.000 0.000 0.203 149 K C 1.882 178.338 176.600 -0.240 0.000 1.050 149 K CA 1.387 57.350 56.287 -0.540 0.000 0.945 149 K CB -0.182 32.015 32.500 -0.505 0.000 0.732 149 K HN 0.448 nan 8.250 nan 0.000 0.451 150 L N 0.598 121.722 121.223 -0.164 0.000 2.093 150 L HA -0.148 4.192 4.340 0.000 0.000 0.208 150 L C 2.218 179.020 176.870 -0.114 0.000 1.085 150 L CA 0.949 55.718 54.840 -0.118 0.000 0.755 150 L CB -0.283 41.721 42.059 -0.092 0.000 0.904 150 L HN 0.185 nan 8.230 nan 0.000 0.435 151 L N -1.127 120.029 121.223 -0.111 0.000 2.240 151 L HA -0.118 4.222 4.340 0.000 0.000 0.211 151 L C 2.426 179.244 176.870 -0.087 0.000 1.106 151 L CA 0.354 55.117 54.840 -0.129 0.000 0.793 151 L CB -0.094 41.846 42.059 -0.199 0.000 0.927 151 L HN 0.048 nan 8.230 nan 0.000 0.446 152 V N -0.278 119.601 119.914 -0.057 0.000 2.307 152 V HA -0.290 3.831 4.120 0.000 0.000 0.245 152 V C 2.095 178.171 176.094 -0.029 0.000 1.045 152 V CA 1.816 64.117 62.300 0.003 0.000 1.024 152 V CB -0.450 31.370 31.823 -0.005 0.000 0.651 152 V HN 0.428 nan 8.190 nan 0.000 0.449 153 D N 0.097 120.452 120.400 -0.075 0.000 2.116 153 D HA -0.210 4.431 4.640 0.000 0.000 0.193 153 D C 2.120 178.404 176.300 -0.027 0.000 0.998 153 D CA 1.541 55.502 54.000 -0.065 0.000 0.836 153 D CB -0.555 40.196 40.800 -0.082 0.000 0.951 153 D HN 0.440 nan 8.370 nan 0.000 0.449 154 N N 0.740 119.406 118.700 -0.057 0.000 2.043 154 N HA -0.151 4.589 4.740 0.000 0.000 0.193 154 N C 2.100 177.663 175.510 0.089 0.000 1.037 154 N CA 0.933 53.940 53.050 -0.072 0.000 0.851 154 N CB -0.250 38.144 38.487 -0.155 0.000 1.027 154 N HN 0.182 nan 8.380 nan 0.000 0.422 155 L N 0.349 121.613 121.223 0.069 0.000 2.201 155 L HA -0.065 4.275 4.340 0.000 0.000 0.212 155 L C 2.200 179.151 176.870 0.134 0.000 1.105 155 L CA 0.592 55.497 54.840 0.108 0.000 0.775 155 L CB -0.216 41.897 42.059 0.090 0.000 0.913 155 L HN 0.220 nan 8.230 nan 0.000 0.440 156 M N -0.886 118.778 119.600 0.107 0.000 2.618 156 M HA 0.046 4.527 4.480 0.000 0.000 0.240 156 M C 0.390 176.751 176.300 0.102 0.000 1.123 156 M CA 0.655 56.011 55.300 0.093 0.000 1.060 156 M CB -0.827 31.788 32.600 0.026 0.000 1.535 156 M HN 0.145 nan 8.290 nan 0.000 0.507 157 D N 0.300 120.791 120.400 0.151 0.000 2.375 157 D HA 0.245 4.885 4.640 0.000 0.000 0.247 157 D C 0.418 176.818 176.300 0.168 0.000 1.061 157 D CA -0.241 53.863 54.000 0.174 0.000 0.834 157 D CB 2.096 43.017 40.800 0.201 0.000 1.247 157 D HN 0.121 nan 8.370 nan 0.000 0.489 158 L N 3.021 124.292 121.223 0.081 0.000 2.416 158 L HA 0.192 4.532 4.340 0.000 0.000 0.216 158 L C 2.530 179.364 176.870 -0.060 0.000 1.098 158 L CA 0.426 55.259 54.840 -0.012 0.000 0.840 158 L CB -0.048 42.039 42.059 0.046 0.000 0.981 158 L HN 0.553 nan 8.230 nan 0.000 0.462 159 G N 1.042 109.880 108.800 0.064 0.000 2.513 159 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 159 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 159 G C 1.445 176.406 174.900 0.102 0.000 1.160 159 G CA 1.287 46.461 45.100 0.124 0.000 0.767 159 G HN 0.608 nan 8.290 nan 0.000 0.571 160 H N 0.528 119.663 119.070 0.108 0.000 2.489 160 H HA 0.171 4.728 4.556 0.001 0.000 0.293 160 H C 2.570 177.923 175.328 0.042 0.000 1.066 160 H CA 1.233 57.342 56.048 0.102 0.000 1.305 160 H CB -0.849 28.908 29.762 -0.007 0.000 1.386 160 H HN 0.341 nan 8.280 nan 0.000 0.551 161 A N 2.040 124.633 122.820 -0.378 0.000 1.929 161 A HA -0.286 4.034 4.320 0.000 0.000 0.221 161 A C 2.412 179.910 177.584 -0.144 0.000 1.211 161 A CA 2.288 54.250 52.037 -0.125 0.000 0.657 161 A CB -0.546 18.376 19.000 -0.129 0.000 0.827 161 A HN 0.435 nan 8.150 nan 0.000 0.462 162 Q N -1.952 117.621 119.800 -0.378 0.000 2.226 162 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 162 Q C 1.547 177.051 176.000 -0.827 0.000 0.975 162 Q CA 1.768 57.115 55.803 -0.761 0.000 0.866 162 Q CB -0.309 27.567 28.738 -1.435 0.000 0.915 162 Q HN 0.939 nan 8.270 nan 0.000 0.440 163 Y N -1.820 118.394 120.300 -0.144 0.000 2.697 163 Y HA 0.054 4.604 4.550 0.000 0.000 0.268 163 Y C 2.347 178.197 175.900 -0.082 0.000 1.092 163 Y CA -0.071 57.972 58.100 -0.095 0.000 1.304 163 Y CB -0.445 37.965 38.460 -0.084 0.000 1.446 163 Y HN -0.249 nan 8.280 nan 0.000 0.491 164 V N 0.647 120.592 119.914 0.052 0.000 2.287 164 V HA -0.279 3.842 4.120 0.000 0.000 0.248 164 V C 1.079 177.066 176.094 -0.179 0.000 1.053 164 V CA 2.095 64.315 62.300 -0.133 0.000 1.027 164 V CB -0.607 31.044 31.823 -0.286 0.000 0.646 164 V HN 0.515 nan 8.190 nan 0.000 0.447 165 H N -0.759 118.385 119.070 0.125 0.000 2.550 165 H HA 0.282 4.838 4.556 0.000 0.000 0.304 165 H C 1.732 177.100 175.328 0.067 0.000 1.086 165 H CA -0.085 56.039 56.048 0.127 0.000 1.089 165 H CB -0.128 29.788 29.762 0.257 0.000 1.528 165 H HN 0.291 nan 8.280 nan 0.000 0.539 166 R N 2.202 122.744 120.500 0.070 0.000 2.248 166 R HA -0.315 4.025 4.340 0.000 0.000 0.236 166 R C 2.244 178.561 176.300 0.028 0.000 1.111 166 R CA 2.464 58.563 56.100 -0.002 0.000 0.894 166 R CB -0.838 29.463 30.300 0.001 0.000 0.905 166 R HN 0.327 nan 8.270 nan 0.000 0.426 167 A N 0.327 123.182 122.820 0.059 0.000 1.958 167 A HA -0.257 4.064 4.320 0.000 0.000 0.221 167 A C 1.773 179.408 177.584 0.085 0.000 1.178 167 A CA 2.067 54.142 52.037 0.063 0.000 0.642 167 A CB -0.707 18.335 19.000 0.072 0.000 0.816 167 A HN 0.593 nan 8.150 nan 0.000 0.453 168 N N -0.021 118.772 118.700 0.155 0.000 2.227 168 N HA 0.168 4.908 4.740 0.000 0.000 0.203 168 N C 0.898 176.438 175.510 0.051 0.000 1.037 168 N CA 0.987 54.139 53.050 0.170 0.000 1.005 168 N CB -0.736 38.011 38.487 0.433 0.000 1.214 168 N HN 0.296 nan 8.380 nan 0.000 0.527 169 A N 1.074 123.925 122.820 0.051 0.000 2.805 169 A HA 0.140 4.460 4.320 0.000 0.000 0.301 169 A C -0.012 177.530 177.584 -0.070 0.000 1.557 169 A CA 0.082 52.080 52.037 -0.065 0.000 1.254 169 A CB -0.684 18.241 19.000 -0.124 0.000 1.114 169 A HN 0.404 nan 8.150 nan 0.000 0.553 170 Q N 2.298 122.041 119.800 -0.096 0.000 2.798 170 Q HA 0.223 4.563 4.340 0.000 0.000 0.250 170 Q C -0.935 174.991 176.000 -0.123 0.000 1.006 170 Q CA -0.233 55.474 55.803 -0.159 0.000 0.759 170 Q CB 0.677 29.325 28.738 -0.151 0.000 1.201 170 Q HN 0.543 nan 8.270 nan 0.000 0.486 171 T N 2.590 117.081 114.554 -0.105 0.000 2.779 171 T HA -0.012 4.338 4.350 0.000 0.000 0.296 171 T C 0.730 175.456 174.700 0.043 0.000 0.938 171 T CA -0.316 61.767 62.100 -0.028 0.000 1.119 171 T CB 0.487 69.359 68.868 0.007 0.000 0.891 171 T HN 0.588 nan 8.240 nan 0.000 0.526 172 D N 2.284 122.700 120.400 0.027 0.000 2.378 172 D HA 0.013 4.653 4.640 0.000 0.000 0.227 172 D C 1.103 177.450 176.300 0.079 0.000 1.012 172 D CA 0.094 54.129 54.000 0.059 0.000 0.905 172 D CB 0.000 40.811 40.800 0.018 0.000 0.895 172 D HN 0.499 nan 8.370 nan 0.000 0.532 173 A N -0.079 122.781 122.820 0.067 0.000 2.793 173 A HA 0.339 4.659 4.320 0.000 0.000 0.301 173 A C 0.653 178.265 177.584 0.046 0.000 1.172 173 A CA -0.713 51.339 52.037 0.024 0.000 0.973 173 A CB -1.142 17.849 19.000 -0.014 0.000 1.164 173 A HN 0.284 nan 8.150 nan 0.000 0.542 174 F N -1.145 118.773 119.950 -0.053 0.000 2.789 174 F HA 0.187 4.714 4.527 0.001 0.000 0.300 174 F C 0.965 176.750 175.800 -0.025 0.000 1.132 174 F CA 0.532 58.504 58.000 -0.046 0.000 1.404 174 F CB 0.308 39.272 39.000 -0.061 0.000 1.114 174 F HN 0.225 nan 8.300 nan 0.000 0.584 175 D N 1.212 121.216 120.400 -0.660 0.000 2.355 175 D HA -0.009 4.631 4.640 0.000 0.000 0.218 175 D C 0.941 177.039 176.300 -0.336 0.000 1.004 175 D CA 0.505 54.100 54.000 -0.676 0.000 0.880 175 D CB -0.032 40.522 40.800 -0.411 0.000 0.911 175 D HN 0.351 nan 8.370 nan 0.000 0.528 176 R N 0.161 120.531 120.500 -0.217 0.000 3.130 176 R HA 0.281 4.622 4.340 0.000 0.000 0.348 176 R C -0.069 176.176 176.300 -0.090 0.000 1.241 176 R CA -0.319 55.704 56.100 -0.127 0.000 1.141 176 R CB 0.512 30.757 30.300 -0.091 0.000 1.453 176 R HN 0.126 nan 8.270 nan 0.000 0.590 177 L N 0.652 121.818 121.223 -0.095 0.000 2.475 177 L HA 0.283 4.624 4.340 0.000 0.000 0.253 177 L C 0.218 177.076 176.870 -0.021 0.000 1.198 177 L CA 0.112 54.931 54.840 -0.034 0.000 0.814 177 L CB 0.585 42.644 42.059 0.001 0.000 1.134 177 L HN 0.182 nan 8.230 nan 0.000 0.478 178 E N 0.919 121.123 120.200 0.006 0.000 2.343 178 E HA 0.437 4.787 4.350 0.000 0.000 0.286 178 E C -1.271 175.352 176.600 0.037 0.000 0.915 178 E CA -0.776 55.633 56.400 0.015 0.000 0.784 178 E CB 2.634 32.341 29.700 0.011 0.000 1.251 178 E HN 0.352 nan 8.360 nan 0.000 0.407 179 R N 2.344 122.867 120.500 0.039 0.000 2.510 179 R HA 0.195 4.535 4.340 0.000 0.000 0.294 179 R C -1.107 175.222 176.300 0.048 0.000 1.056 179 R CA -0.540 55.593 56.100 0.053 0.000 0.918 179 R CB 1.206 31.541 30.300 0.058 0.000 1.187 179 R HN 0.404 nan 8.270 nan 0.000 0.437 180 E N 2.779 123.012 120.200 0.054 0.000 2.249 180 E HA 0.244 4.594 4.350 0.000 0.000 0.280 180 E C -0.769 175.860 176.600 0.048 0.000 1.016 180 E CA -0.475 55.953 56.400 0.046 0.000 0.830 180 E CB 2.231 31.959 29.700 0.046 0.000 1.081 180 E HN 0.235 nan 8.360 nan 0.000 0.395 181 V N 5.117 125.055 119.914 0.040 0.000 2.407 181 V HA 0.371 4.492 4.120 0.000 0.000 0.291 181 V C 0.112 176.230 176.094 0.040 0.000 1.018 181 V CA -0.576 61.750 62.300 0.043 0.000 0.842 181 V CB 1.059 32.902 31.823 0.034 0.000 0.996 181 V HN 0.492 nan 8.190 nan 0.000 0.426 182 I N 5.347 125.945 120.570 0.048 0.000 2.336 182 I HA 0.484 4.654 4.170 0.000 0.000 0.292 182 I C -0.406 175.748 176.117 0.062 0.000 0.991 182 I CA -0.740 60.588 61.300 0.046 0.000 1.227 182 I CB 1.859 39.882 38.000 0.039 0.000 1.366 182 I HN 0.262 nan 8.210 nan 0.000 0.466 183 V N 5.323 125.271 119.914 0.056 0.000 2.435 183 V HA 0.815 4.935 4.120 0.000 0.000 0.290 183 V C 0.516 176.654 176.094 0.072 0.000 1.030 183 V CA -0.289 62.055 62.300 0.073 0.000 0.881 183 V CB 1.344 33.200 31.823 0.056 0.000 0.983 183 V HN 0.965 nan 8.190 nan 0.000 0.445 184 G N 1.813 110.671 108.800 0.097 0.000 3.022 184 G HA2 0.396 4.356 3.960 0.000 0.000 0.284 184 G HA3 0.396 4.356 3.960 0.000 0.000 0.284 184 G C -1.400 173.558 174.900 0.097 0.000 1.375 184 G CA -0.457 44.690 45.100 0.078 0.000 0.902 184 G HN 0.532 nan 8.290 nan 0.000 0.538 185 D N 0.193 120.636 120.400 0.071 0.000 2.338 185 D HA 0.386 5.026 4.640 0.000 0.000 0.255 185 D C 1.376 177.724 176.300 0.080 0.000 1.237 185 D CA 1.123 55.168 54.000 0.075 0.000 0.883 185 D CB 0.328 41.157 40.800 0.047 0.000 1.087 185 D HN 1.161 nan 8.370 nan 0.000 0.485 186 G N 3.838 112.720 108.800 0.136 0.000 2.258 186 G HA2 -0.296 3.665 3.960 0.000 0.000 0.274 186 G HA3 -0.296 3.665 3.960 0.000 0.000 0.274 186 G C 0.240 175.148 174.900 0.012 0.000 1.021 186 G CA 0.827 45.990 45.100 0.105 0.000 0.798 186 G HN 0.634 nan 8.290 nan 0.000 0.507 187 E N -0.881 119.435 120.200 0.194 0.000 2.321 187 E HA 0.652 5.003 4.350 0.000 0.000 0.281 187 E C -0.813 175.981 176.600 0.325 0.000 0.910 187 E CA -0.969 55.546 56.400 0.193 0.000 0.770 187 E CB 1.477 31.207 29.700 0.051 0.000 1.225 187 E HN 0.231 nan 8.360 nan 0.000 0.417 188 I N 2.949 123.784 120.570 0.443 0.000 2.619 188 I HA 0.329 4.500 4.170 0.000 0.000 0.292 188 I C -0.754 175.504 176.117 0.235 0.000 1.100 188 I CA -0.694 60.785 61.300 0.299 0.000 1.043 188 I CB 2.249 40.401 38.000 0.254 0.000 1.239 188 I HN 0.453 nan 8.210 nan 0.000 0.420 189 Q N 4.041 123.927 119.800 0.143 0.000 2.347 189 Q HA 0.742 5.083 4.340 0.000 0.000 0.271 189 Q C -1.152 174.905 176.000 0.094 0.000 1.064 189 Q CA -0.909 54.964 55.803 0.116 0.000 0.800 189 Q CB 3.179 31.961 28.738 0.072 0.000 1.304 189 Q HN 0.744 nan 8.270 nan 0.000 0.438 190 A N 3.735 126.617 122.820 0.103 0.000 2.285 190 A HA 0.662 4.983 4.320 0.000 0.000 0.310 190 A C -0.859 176.786 177.584 0.102 0.000 1.266 190 A CA -0.509 51.583 52.037 0.093 0.000 0.832 190 A CB 0.398 19.456 19.000 0.096 0.000 1.163 190 A HN 0.644 nan 8.150 nan 0.000 0.499 191 L N 2.450 123.727 121.223 0.091 0.000 2.334 191 L HA 0.784 5.124 4.340 0.000 0.000 0.276 191 L C -0.185 176.761 176.870 0.126 0.000 1.014 191 L CA -0.420 54.485 54.840 0.108 0.000 0.815 191 L CB 1.940 44.044 42.059 0.076 0.000 1.268 191 L HN 0.837 nan 8.230 nan 0.000 0.428 192 M N 3.291 122.996 119.600 0.175 0.000 2.322 192 M HA 0.431 4.912 4.480 0.000 0.000 0.286 192 M C -1.789 174.646 176.300 0.224 0.000 1.111 192 M CA -0.659 54.738 55.300 0.161 0.000 0.941 192 M CB 2.156 34.828 32.600 0.119 0.000 1.671 192 M HN 0.371 nan 8.290 nan 0.000 0.470 193 K N 6.031 126.523 120.400 0.152 0.000 2.182 193 K HA 0.619 4.940 4.320 0.000 0.000 0.262 193 K C -1.083 175.468 176.600 -0.082 0.000 0.957 193 K CA -0.286 56.034 56.287 0.055 0.000 0.842 193 K CB 1.475 34.026 32.500 0.085 0.000 1.099 193 K HN 0.776 nan 8.250 nan 0.000 0.438 194 I N 4.528 124.963 120.570 -0.226 0.000 2.466 194 I HA 0.177 4.347 4.170 0.000 0.000 0.279 194 I C -2.181 173.786 176.117 -0.249 0.000 1.033 194 I CA -1.694 59.497 61.300 -0.181 0.000 1.123 194 I CB 2.390 40.311 38.000 -0.131 0.000 1.237 194 I HN 0.251 nan 8.210 nan 0.000 0.460 195 P HA 0.377 nan 4.420 nan 0.000 0.203 195 P C -0.237 176.989 177.300 -0.123 0.000 1.874 195 P CA -0.113 62.880 63.100 -0.179 0.000 1.058 195 P CB 0.966 32.578 31.700 -0.147 0.000 1.848 196 G N -0.583 108.146 108.800 -0.118 0.000 2.429 196 G HA2 0.479 4.440 3.960 0.000 0.000 0.300 196 G HA3 0.479 4.440 3.960 0.000 0.000 0.300 196 G C -0.538 174.317 174.900 -0.075 0.000 1.598 196 G CA 0.057 45.105 45.100 -0.086 0.000 0.863 196 G HN 0.362 nan 8.290 nan 0.000 0.614 197 G N -0.264 108.499 108.800 -0.062 0.000 3.445 197 G HA2 0.273 4.233 3.960 0.000 0.000 0.680 197 G HA3 0.273 4.233 3.960 0.000 0.000 0.680 197 G C 0.104 174.967 174.900 -0.062 0.000 0.972 197 G CA 0.340 45.408 45.100 -0.053 0.000 0.798 197 G HN 1.746 nan 8.290 nan 0.000 0.461 198 T N 4.474 118.996 114.554 -0.054 0.000 2.761 198 T HA 0.444 4.795 4.350 0.000 0.000 0.287 198 T C 0.243 174.908 174.700 -0.060 0.000 0.931 198 T CA 0.208 62.274 62.100 -0.057 0.000 1.164 198 T CB -0.140 68.701 68.868 -0.044 0.000 0.876 198 T HN 0.666 nan 8.240 nan 0.000 0.534 199 P HA -0.228 nan 4.420 nan 0.000 0.291 199 P C 0.741 177.998 177.300 -0.072 0.000 1.864 199 P CA 1.720 64.766 63.100 -0.089 0.000 1.676 199 P CB 0.110 31.750 31.700 -0.099 0.000 0.342 200 S N -6.105 109.551 115.700 -0.073 0.000 5.659 200 S HA 0.087 4.557 4.470 0.000 0.000 0.135 200 S C 0.759 175.334 174.600 -0.041 0.000 1.128 200 S CA 0.302 58.470 58.200 -0.053 0.000 1.392 200 S CB -0.039 63.126 63.200 -0.058 0.000 1.926 200 S HN 0.142 nan 8.310 nan 0.000 0.537 201 V N 1.321 121.202 119.914 -0.055 0.000 3.837 201 V HA 0.401 4.521 4.120 0.000 0.000 0.182 201 V C 1.899 177.970 176.094 -0.037 0.000 1.356 201 V CA 0.359 62.645 62.300 -0.023 0.000 1.260 201 V CB -0.657 31.169 31.823 0.004 0.000 1.287 201 V HN 0.360 nan 8.190 nan 0.000 0.572 202 L N 0.104 121.248 121.223 -0.131 0.000 1.924 202 L HA -0.263 4.077 4.340 0.000 0.000 0.222 202 L C 2.579 179.250 176.870 -0.332 0.000 1.081 202 L CA 2.759 57.437 54.840 -0.270 0.000 0.780 202 L CB -0.463 41.249 42.059 -0.578 0.000 0.891 202 L HN 0.414 nan 8.230 nan 0.000 0.434 203 M N -0.657 118.662 119.600 -0.468 0.000 2.195 203 M HA -0.255 4.225 4.480 0.000 0.000 0.260 203 M C 2.207 178.440 176.300 -0.112 0.000 1.066 203 M CA 1.947 56.997 55.300 -0.416 0.000 1.089 203 M CB -0.150 32.258 32.600 -0.320 0.000 1.377 203 M HN 0.379 nan 8.290 nan 0.000 0.411 204 A N 1.001 123.781 122.820 -0.067 0.000 1.849 204 A HA -0.271 4.050 4.320 0.000 0.000 0.217 204 A C 2.014 179.634 177.584 0.060 0.000 1.202 204 A CA 2.445 54.476 52.037 -0.009 0.000 0.629 204 A CB -0.866 18.128 19.000 -0.009 0.000 0.834 204 A HN 0.606 nan 8.150 nan 0.000 0.447 205 K N -1.511 118.966 120.400 0.128 0.000 2.218 205 K HA -0.144 4.177 4.320 0.000 0.000 0.205 205 K C 1.535 178.240 176.600 0.175 0.000 1.046 205 K CA 1.567 57.944 56.287 0.151 0.000 0.933 205 K CB -0.338 32.263 32.500 0.168 0.000 0.728 205 K HN 0.510 nan 8.250 nan 0.000 0.454 206 F N 0.761 120.653 119.950 -0.095 0.000 2.234 206 F HA 0.037 4.565 4.527 0.000 0.000 0.296 206 F C 1.469 177.080 175.800 -0.316 0.000 1.089 206 F CA 0.507 58.388 58.000 -0.198 0.000 1.343 206 F CB -0.344 38.499 39.000 -0.261 0.000 1.040 206 F HN -0.117 nan 8.300 nan 0.000 0.498 207 L N -0.915 120.304 121.223 -0.007 0.000 2.777 207 L HA 0.236 4.577 4.340 0.000 0.000 0.195 207 L C 1.765 178.606 176.870 -0.048 0.000 1.190 207 L CA -0.422 54.373 54.840 -0.076 0.000 0.933 207 L CB 0.367 42.386 42.059 -0.066 0.000 1.758 207 L HN -0.136 nan 8.230 nan 0.000 0.515 208 R N -1.027 119.447 120.500 -0.043 0.000 3.718 208 R HA 0.324 4.664 4.340 0.000 0.000 0.136 208 R C -0.473 175.813 176.300 -0.023 0.000 0.698 208 R CA 0.588 56.672 56.100 -0.026 0.000 1.110 208 R CB 0.902 31.186 30.300 -0.025 0.000 1.594 208 R HN 0.740 nan 8.270 nan 0.000 0.490 209 G N 0.647 109.430 108.800 -0.028 0.000 2.174 209 G HA2 0.545 4.505 3.960 0.000 0.000 0.312 209 G HA3 0.545 4.505 3.960 0.000 0.000 0.312 209 G C -1.589 173.294 174.900 -0.027 0.000 1.663 209 G CA 0.180 45.265 45.100 -0.026 0.000 0.920 209 G HN 0.397 nan 8.290 nan 0.000 0.664 210 A N 1.819 124.620 122.820 -0.033 0.000 2.566 210 A HA 0.912 5.233 4.320 0.000 0.000 0.290 210 A C -0.983 176.577 177.584 -0.040 0.000 1.071 210 A CA -0.852 51.165 52.037 -0.033 0.000 0.658 210 A CB 1.315 20.294 19.000 -0.035 0.000 1.285 210 A HN 1.020 nan 8.150 nan 0.000 0.427 211 N N -0.768 117.909 118.700 -0.039 0.000 2.521 211 N HA 0.689 5.429 4.740 0.000 0.000 0.269 211 N C -1.848 173.636 175.510 -0.043 0.000 1.079 211 N CA -0.281 52.743 53.050 -0.044 0.000 0.980 211 N CB 2.364 40.829 38.487 -0.036 0.000 1.667 211 N HN 0.759 nan 8.380 nan 0.000 0.498 212 T N 0.956 115.477 114.554 -0.054 0.000 3.121 212 T HA 0.120 4.470 4.350 0.000 0.000 0.377 212 T C -2.966 171.692 174.700 -0.070 0.000 1.820 212 T CA -0.580 61.489 62.100 -0.053 0.000 1.098 212 T CB 1.802 70.642 68.868 -0.046 0.000 1.681 212 T HN 0.277 nan 8.240 nan 0.000 0.492 213 P HA 0.352 nan 4.420 nan 0.000 0.235 213 P C -0.509 176.737 177.300 -0.091 0.000 1.720 213 P CA 0.108 63.165 63.100 -0.072 0.000 1.003 213 P CB -0.230 31.438 31.700 -0.052 0.000 1.968 214 V N 0.661 120.496 119.914 -0.131 0.000 5.054 214 V HA 0.064 4.184 4.120 0.000 0.000 0.236 214 V C -1.403 174.528 176.094 -0.272 0.000 1.087 214 V CA -0.175 62.012 62.300 -0.188 0.000 1.355 214 V CB 0.347 32.100 31.823 -0.116 0.000 0.554 214 V HN 0.117 nan 8.190 nan 0.000 0.454 215 D N 3.859 124.008 120.400 -0.418 0.000 2.662 215 D HA 0.637 5.277 4.640 0.000 0.000 0.132 215 D C 1.137 176.949 176.300 -0.814 0.000 1.465 215 D CA 0.556 54.261 54.000 -0.491 0.000 1.524 215 D CB 0.087 40.733 40.800 -0.257 0.000 1.871 215 D HN 1.037 nan 8.370 nan 0.000 0.213 216 A N 0.332 122.851 122.820 -0.502 0.000 2.609 216 A HA 0.276 4.596 4.320 0.000 0.000 0.235 216 A C -0.698 176.581 177.584 -0.508 0.000 1.092 216 A CA 0.600 52.414 52.037 -0.371 0.000 0.780 216 A CB 0.054 18.923 19.000 -0.218 0.000 1.031 216 A HN 0.397 nan 8.150 nan 0.000 0.515 217 W N 0.173 121.471 121.300 -0.004 0.000 3.624 217 W HA 0.325 4.986 4.660 0.000 0.000 0.312 217 W C -0.821 175.724 176.519 0.043 0.000 1.203 217 W CA -0.897 56.490 57.345 0.069 0.000 1.225 217 W CB 1.732 31.305 29.460 0.188 0.000 1.321 217 W HN 0.774 nan 8.180 nan 0.000 0.506 218 N N 2.843 121.728 118.700 0.308 0.000 2.519 218 N HA 0.307 5.047 4.740 0.000 0.000 0.286 218 N C -1.424 174.235 175.510 0.248 0.000 1.079 218 N CA 0.023 53.197 53.050 0.207 0.000 0.878 218 N CB 1.549 40.097 38.487 0.102 0.000 1.375 218 N HN 0.294 nan 8.380 nan 0.000 0.514 219 D N 2.191 122.768 120.400 0.295 0.000 2.552 219 D HA 0.546 5.187 4.640 0.000 0.000 0.239 219 D C -0.508 175.932 176.300 0.234 0.000 1.139 219 D CA -0.276 53.874 54.000 0.249 0.000 0.914 219 D CB 2.580 43.523 40.800 0.237 0.000 1.461 219 D HN 0.475 nan 8.370 nan 0.000 0.462 220 I N -0.157 120.525 120.570 0.188 0.000 2.775 220 I HA 0.335 4.506 4.170 0.000 0.000 0.295 220 I C -1.608 174.616 176.117 0.179 0.000 1.287 220 I CA -0.620 60.800 61.300 0.200 0.000 1.029 220 I CB 2.242 40.364 38.000 0.203 0.000 1.282 220 I HN 0.148 nan 8.210 nan 0.000 0.426 221 R N 5.948 126.557 120.500 0.182 0.000 2.562 221 R HA 0.389 4.729 4.340 0.000 0.000 0.298 221 R C -2.250 174.202 176.300 0.254 0.000 0.961 221 R CA -0.566 55.632 56.100 0.164 0.000 0.881 221 R CB 1.599 31.930 30.300 0.052 0.000 1.159 221 R HN 0.690 nan 8.270 nan 0.000 0.450 222 W N 5.597 126.953 121.300 0.094 0.000 2.587 222 W HA 0.457 5.117 4.660 0.000 0.000 0.324 222 W C -1.413 175.171 176.519 0.107 0.000 1.040 222 W CA -0.578 56.842 57.345 0.124 0.000 1.222 222 W CB 1.408 30.935 29.460 0.112 0.000 1.381 222 W HN 0.456 nan 8.180 nan 0.000 0.483 223 N N 4.402 122.595 118.700 -0.845 0.000 2.272 223 N HA 0.181 4.922 4.740 0.000 0.000 0.305 223 N C -1.159 173.462 175.510 -1.481 0.000 1.103 223 N CA -0.919 51.573 53.050 -0.930 0.000 0.791 223 N CB 2.048 40.324 38.487 -0.352 0.000 1.356 223 N HN 0.557 nan 8.380 nan 0.000 0.486 224 K N 1.567 121.279 120.400 -1.147 0.000 2.378 224 K HA -0.190 4.131 4.320 0.000 0.000 0.250 224 K C 0.321 176.721 176.600 -0.334 0.000 1.125 224 K CA 0.524 56.428 56.287 -0.637 0.000 1.192 224 K CB -0.278 32.087 32.500 -0.225 0.000 0.751 224 K HN 0.444 nan 8.250 nan 0.000 0.502 225 V N 1.029 121.007 119.914 0.107 0.000 0.664 225 V HA -0.381 3.739 4.120 0.000 0.000 0.092 225 V C 0.115 176.572 176.094 0.604 0.000 1.163 225 V CA 1.732 64.247 62.300 0.358 0.000 3.184 225 V CB -1.502 30.333 31.823 0.020 0.000 0.393 225 V HN 1.088 nan 8.190 nan 0.000 0.378 226 S N 0.115 116.026 115.700 0.351 0.000 2.686 226 S HA 0.805 5.276 4.470 0.000 0.000 0.223 226 S C -0.543 174.267 174.600 0.350 0.000 0.885 226 S CA 0.491 58.991 58.200 0.499 0.000 1.115 226 S CB 1.054 64.627 63.200 0.621 0.000 1.459 226 S HN 2.130 nan 8.310 nan 0.000 0.444 227 A N 2.024 124.973 122.820 0.215 0.000 2.291 227 A HA 0.880 5.201 4.320 0.000 0.000 0.311 227 A C -0.505 177.308 177.584 0.382 0.000 1.224 227 A CA -0.488 51.744 52.037 0.326 0.000 0.821 227 A CB 0.796 20.037 19.000 0.401 0.000 1.172 227 A HN 0.601 nan 8.150 nan 0.000 0.494 228 M N 1.868 121.783 119.600 0.524 0.000 2.591 228 M HA 0.619 5.099 4.480 0.000 0.000 0.306 228 M C -1.209 175.434 176.300 0.572 0.000 1.190 228 M CA -0.747 54.849 55.300 0.494 0.000 0.889 228 M CB 2.463 35.344 32.600 0.469 0.000 1.728 228 M HN 0.559 nan 8.290 nan 0.000 0.458 229 L N 3.567 125.004 121.223 0.356 0.000 2.441 229 L HA 0.573 4.913 4.340 0.000 0.000 0.270 229 L C -1.030 176.009 176.870 0.281 0.000 0.973 229 L CA -0.285 54.728 54.840 0.288 0.000 0.842 229 L CB 1.191 43.182 42.059 -0.113 0.000 1.239 229 L HN 0.838 nan 8.230 nan 0.000 0.406 230 N N 3.518 122.445 118.700 0.378 0.000 2.530 230 N HA 0.517 5.257 4.740 0.000 0.000 0.283 230 N C -1.388 174.347 175.510 0.374 0.000 1.238 230 N CA -0.450 52.805 53.050 0.341 0.000 0.971 230 N CB 1.044 39.731 38.487 0.333 0.000 1.195 230 N HN 0.425 nan 8.380 nan 0.000 0.583 231 F N 0.298 120.344 119.950 0.160 0.000 2.659 231 F HA 0.508 5.035 4.527 0.000 0.000 0.342 231 F C -1.682 174.216 175.800 0.163 0.000 1.168 231 F CA -1.123 56.959 58.000 0.138 0.000 1.003 231 F CB 0.755 39.781 39.000 0.044 0.000 1.267 231 F HN 0.315 nan 8.300 nan 0.000 0.463 232 I N 5.834 126.276 120.570 -0.214 0.000 2.355 232 I HA 0.715 4.885 4.170 0.000 0.000 0.288 232 I C -0.010 175.928 176.117 -0.298 0.000 0.999 232 I CA -0.474 60.718 61.300 -0.180 0.000 1.163 232 I CB 0.595 38.555 38.000 -0.067 0.000 1.316 232 I HN 0.702 nan 8.210 nan 0.000 0.454 233 A N 5.673 128.355 122.820 -0.230 0.000 2.524 233 A HA 0.940 5.260 4.320 0.000 0.000 0.286 233 A C -1.287 176.377 177.584 0.133 0.000 1.203 233 A CA -0.733 51.276 52.037 -0.047 0.000 0.736 233 A CB 2.561 21.485 19.000 -0.126 0.000 1.322 233 A HN 0.486 nan 8.150 nan 0.000 0.424 234 V N -1.168 118.873 119.914 0.210 0.000 2.971 234 V HA 0.709 4.829 4.120 0.000 0.000 0.281 234 V C -0.937 175.262 176.094 0.174 0.000 1.470 234 V CA 0.528 62.899 62.300 0.118 0.000 0.966 234 V CB 1.465 33.261 31.823 -0.046 0.000 1.156 234 V HN 2.559 nan 8.190 nan 0.000 0.441 235 A N 6.352 129.265 122.820 0.156 0.000 2.581 235 A HA 1.026 5.346 4.320 0.000 0.000 0.290 235 A C -3.159 174.467 177.584 0.070 0.000 1.119 235 A CA -0.834 51.303 52.037 0.167 0.000 0.670 235 A CB 1.593 20.808 19.000 0.358 0.000 1.280 235 A HN 0.610 nan 8.150 nan 0.000 0.425 236 P HA 0.181 nan 4.420 nan 0.000 0.273 236 P C -0.037 177.286 177.300 0.040 0.000 1.324 236 P CA -0.125 62.994 63.100 0.033 0.000 0.728 236 P CB -0.175 31.545 31.700 0.033 0.000 1.614 237 E N -0.570 119.658 120.200 0.046 0.000 2.566 237 E HA -0.028 4.322 4.350 0.000 0.000 0.272 237 E C 1.324 177.967 176.600 0.073 0.000 1.229 237 E CA 0.621 57.049 56.400 0.047 0.000 1.103 237 E CB -0.391 29.338 29.700 0.048 0.000 1.040 237 E HN 0.354 nan 8.360 nan 0.000 0.479 238 G N 0.996 109.833 108.800 0.062 0.000 3.079 238 G HA2 -0.121 3.839 3.960 0.000 0.000 0.205 238 G HA3 -0.121 3.839 3.960 0.000 0.000 0.205 238 G C 0.348 175.323 174.900 0.125 0.000 1.203 238 G CA 0.474 45.623 45.100 0.081 0.000 0.929 238 G HN 0.488 nan 8.290 nan 0.000 0.498 239 T N 0.231 114.872 114.554 0.146 0.000 2.932 239 T HA 0.362 4.712 4.350 0.000 0.000 0.312 239 T C -1.629 173.211 174.700 0.232 0.000 1.071 239 T CA -1.346 60.847 62.100 0.154 0.000 1.128 239 T CB 1.639 70.592 68.868 0.142 0.000 0.984 239 T HN 0.084 nan 8.240 nan 0.000 0.549 240 P HA 0.070 nan 4.420 nan 0.000 0.271 240 P C 0.735 177.981 177.300 -0.090 0.000 1.238 240 P CA -0.538 62.613 63.100 0.084 0.000 0.794 240 P CB 0.749 32.448 31.700 -0.001 0.000 0.959 241 K N -0.701 119.379 120.400 -0.534 0.000 2.442 241 K HA -0.141 4.180 4.320 0.000 0.000 0.199 241 K C 0.730 176.962 176.600 -0.613 0.000 1.044 241 K CA 0.866 56.218 56.287 -1.557 0.000 0.941 241 K CB -0.133 31.349 32.500 -1.697 0.000 0.759 241 K HN 0.274 nan 8.250 nan 0.000 0.472 242 E N 0.971 120.998 120.200 -0.288 0.000 2.342 242 E HA -0.022 4.328 4.350 0.000 0.000 0.257 242 E C 0.069 176.677 176.600 0.014 0.000 1.150 242 E CA 0.089 56.429 56.400 -0.100 0.000 0.926 242 E CB 0.495 30.151 29.700 -0.074 0.000 1.074 242 E HN 0.222 nan 8.360 nan 0.000 0.449 243 Q N -1.259 118.589 119.800 0.080 0.000 2.264 243 Q HA -0.228 4.112 4.340 0.000 0.000 0.207 243 Q C 0.037 176.119 176.000 0.136 0.000 0.702 243 Q CA 1.396 57.256 55.803 0.096 0.000 1.411 243 Q CB -3.017 25.763 28.738 0.070 0.000 1.717 243 Q HN 0.617 nan 8.270 nan 0.000 0.683 244 S N -0.245 115.567 115.700 0.188 0.000 2.655 244 S HA 0.638 5.108 4.470 0.000 0.000 0.265 244 S C 0.557 175.323 174.600 0.277 0.000 1.240 244 S CA -0.829 57.524 58.200 0.255 0.000 0.986 244 S CB 1.263 64.632 63.200 0.282 0.000 0.985 244 S HN 0.260 nan 8.310 nan 0.000 0.562 245 I N 3.250 123.941 120.570 0.202 0.000 2.304 245 I HA 0.390 4.560 4.170 0.000 0.000 0.291 245 I C 0.391 176.600 176.117 0.154 0.000 1.018 245 I CA -0.375 60.974 61.300 0.080 0.000 1.260 245 I CB 0.233 38.173 38.000 -0.100 0.000 1.390 245 I HN 0.775 nan 8.210 nan 0.000 0.475 246 H N 3.102 122.310 119.070 0.231 0.000 2.990 246 H HA 0.560 5.116 4.556 0.000 0.000 0.336 246 H C -1.696 173.853 175.328 0.368 0.000 1.306 246 H CA -0.990 55.151 56.048 0.156 0.000 1.118 246 H CB 1.846 31.488 29.762 -0.199 0.000 1.856 246 H HN 0.378 nan 8.280 nan 0.000 0.538 247 S N 0.580 116.525 115.700 0.408 0.000 2.594 247 S HA 0.457 4.928 4.470 0.000 0.000 0.296 247 S C -0.990 173.824 174.600 0.357 0.000 1.124 247 S CA -0.844 57.591 58.200 0.393 0.000 1.011 247 S CB 0.914 64.367 63.200 0.422 0.000 1.016 247 S HN 0.593 nan 8.310 nan 0.000 0.485 248 R N 2.766 123.500 120.500 0.390 0.000 2.198 248 R HA 0.461 4.801 4.340 0.000 0.000 0.339 248 R C 0.446 176.920 176.300 0.291 0.000 1.020 248 R CA -0.458 55.845 56.100 0.338 0.000 0.864 248 R CB 1.324 31.772 30.300 0.247 0.000 1.105 248 R HN 0.645 nan 8.270 nan 0.000 0.463 249 G N 1.897 110.903 108.800 0.345 0.000 2.320 249 G HA2 0.159 4.120 3.960 0.000 0.000 0.300 249 G HA3 0.159 4.120 3.960 0.000 0.000 0.300 249 G C -0.234 174.875 174.900 0.349 0.000 1.126 249 G CA -0.270 45.043 45.100 0.355 0.000 0.896 249 G HN 0.366 nan 8.290 nan 0.000 0.436 250 T N 3.260 117.922 114.554 0.180 0.000 2.761 250 T HA 0.294 4.644 4.350 0.000 0.000 0.296 250 T C -0.393 174.299 174.700 -0.014 0.000 0.934 250 T CA 0.161 62.416 62.100 0.259 0.000 1.091 250 T CB 0.210 69.172 68.868 0.157 0.000 0.896 250 T HN 0.502 nan 8.240 nan 0.000 0.515 251 H N 3.835 123.191 119.070 0.477 0.000 2.917 251 H HA 0.363 4.919 4.556 0.000 0.000 0.279 251 H C -0.632 174.968 175.328 0.454 0.000 1.211 251 H CA -0.326 56.051 56.048 0.549 0.000 1.534 251 H CB 0.666 30.735 29.762 0.510 0.000 1.581 251 H HN 0.473 nan 8.280 nan 0.000 0.510 252 I N 4.035 124.898 120.570 0.487 0.000 2.433 252 I HA 0.304 4.475 4.170 0.000 0.000 0.292 252 I C -0.328 176.054 176.117 0.443 0.000 1.001 252 I CA -0.654 60.864 61.300 0.363 0.000 1.119 252 I CB 2.346 40.403 38.000 0.094 0.000 1.289 252 I HN 0.177 nan 8.210 nan 0.000 0.438 253 L N 5.194 126.633 121.223 0.359 0.000 2.346 253 L HA 0.657 4.997 4.340 0.000 0.000 0.274 253 L C -0.488 176.604 176.870 0.369 0.000 1.007 253 L CA -0.425 54.612 54.840 0.328 0.000 0.818 253 L CB 2.165 44.373 42.059 0.248 0.000 1.284 253 L HN 0.504 nan 8.230 nan 0.000 0.424 254 T N 2.267 117.021 114.554 0.334 0.000 2.949 254 T HA 0.357 4.707 4.350 0.000 0.000 0.300 254 T C -2.663 172.033 174.700 -0.007 0.000 0.988 254 T CA -1.273 60.967 62.100 0.234 0.000 0.993 254 T CB 2.017 71.104 68.868 0.365 0.000 0.984 254 T HN 0.209 nan 8.240 nan 0.000 0.442 255 P HA 0.135 nan 4.420 nan 0.000 0.266 255 P C 0.551 177.633 177.300 -0.364 0.000 1.195 255 P CA 0.119 62.965 63.100 -0.422 0.000 0.768 255 P CB 1.156 32.382 31.700 -0.790 0.000 0.838 256 E N 1.518 121.563 120.200 -0.257 0.000 2.192 256 E HA 0.028 4.378 4.350 0.000 0.000 0.196 256 E C 0.279 176.820 176.600 -0.097 0.000 0.922 256 E CA 0.615 56.906 56.400 -0.182 0.000 0.924 256 E CB 0.422 29.964 29.700 -0.263 0.000 0.911 256 E HN 0.566 nan 8.360 nan 0.000 0.478 257 T N -1.893 112.677 114.554 0.028 0.000 2.773 257 T HA 0.250 4.600 4.350 0.000 0.000 0.278 257 T C 0.714 175.627 174.700 0.354 0.000 1.011 257 T CA -0.409 61.808 62.100 0.196 0.000 1.014 257 T CB 1.283 70.221 68.868 0.117 0.000 1.293 257 T HN -0.011 nan 8.240 nan 0.000 0.554 258 E N 0.432 120.808 120.200 0.293 0.000 2.204 258 E HA 0.082 4.432 4.350 0.000 0.000 0.195 258 E C 1.467 178.150 176.600 0.138 0.000 0.990 258 E CA 1.481 57.981 56.400 0.166 0.000 0.821 258 E CB -0.620 29.073 29.700 -0.012 0.000 0.750 258 E HN 0.766 nan 8.360 nan 0.000 0.477 259 A N -0.250 122.629 122.820 0.099 0.000 2.594 259 A HA 0.445 4.766 4.320 0.000 0.000 0.287 259 A C -0.077 177.524 177.584 0.029 0.000 1.227 259 A CA 0.209 52.281 52.037 0.058 0.000 0.952 259 A CB 0.043 19.064 19.000 0.035 0.000 1.161 259 A HN 0.180 nan 8.150 nan 0.000 0.524 260 S N -1.114 114.600 115.700 0.024 0.000 2.570 260 S HA 0.731 5.201 4.470 0.000 0.000 0.270 260 S C -0.592 173.919 174.600 -0.148 0.000 1.149 260 S CA -0.258 57.889 58.200 -0.088 0.000 0.837 260 S CB 1.248 64.424 63.200 -0.041 0.000 1.124 260 S HN 1.402 nan 8.310 nan 0.000 0.465 261 C N 0.117 119.224 119.300 -0.321 0.000 3.318 261 C HA 0.779 5.240 4.460 0.000 0.000 0.322 261 C C -1.161 173.568 174.990 -0.435 0.000 1.398 261 C CA -0.762 58.074 59.018 -0.304 0.000 1.339 261 C CB 0.615 28.319 27.740 -0.059 0.000 1.668 261 C HN 1.031 nan 8.230 nan 0.000 0.462 262 H N 0.242 119.305 119.070 -0.012 0.000 2.463 262 H HA 0.424 4.980 4.556 0.000 0.000 0.332 262 H C -1.497 173.770 175.328 -0.100 0.000 1.127 262 H CA 0.086 56.108 56.048 -0.043 0.000 1.238 262 H CB 1.508 31.337 29.762 0.113 0.000 1.478 262 H HN 0.842 nan 8.280 nan 0.000 0.499 263 Y N 3.228 123.293 120.300 -0.392 0.000 2.332 263 Y HA 0.254 4.804 4.550 0.000 0.000 0.326 263 Y C -1.414 174.265 175.900 -0.368 0.000 0.978 263 Y CA -0.994 56.978 58.100 -0.213 0.000 1.205 263 Y CB 0.693 39.100 38.460 -0.089 0.000 1.131 263 Y HN 0.407 nan 8.280 nan 0.000 0.462 264 F N 7.701 127.886 119.950 0.392 0.000 2.388 264 F HA 0.380 4.908 4.527 0.000 0.000 0.358 264 F C -0.595 175.221 175.800 0.026 0.000 1.122 264 F CA -0.935 57.083 58.000 0.031 0.000 1.056 264 F CB 0.651 39.620 39.000 -0.052 0.000 1.155 264 F HN 0.328 nan 8.300 nan 0.000 0.461 265 F N 0.445 120.358 119.950 -0.062 0.000 2.579 265 F HA 1.048 5.575 4.527 0.000 0.000 0.324 265 F C -0.224 175.504 175.800 -0.120 0.000 1.058 265 F CA -1.642 56.241 58.000 -0.194 0.000 0.944 265 F CB 1.708 40.449 39.000 -0.431 0.000 1.245 265 F HN 0.616 nan 8.300 nan 0.000 0.477 266 G N -0.164 108.691 108.800 0.090 0.000 2.547 266 G HA2 0.485 4.445 3.960 0.000 0.000 0.291 266 G HA3 0.485 4.445 3.960 0.000 0.000 0.291 266 G C -2.200 172.780 174.900 0.134 0.000 1.471 266 G CA -0.770 44.388 45.100 0.097 0.000 0.798 266 G HN 0.911 nan 8.290 nan 0.000 0.504 267 S N -0.587 115.202 115.700 0.148 0.000 2.594 267 S HA 0.703 5.173 4.470 0.000 0.000 0.296 267 S C -0.525 174.149 174.600 0.123 0.000 1.124 267 S CA -0.431 57.870 58.200 0.169 0.000 1.011 267 S CB 1.405 64.717 63.200 0.188 0.000 1.016 267 S HN 0.796 nan 8.310 nan 0.000 0.485 268 S N 4.829 120.621 115.700 0.155 0.000 2.532 268 S HA 0.424 4.895 4.470 0.000 0.000 0.318 268 S C 0.066 174.838 174.600 0.285 0.000 1.083 268 S CA -0.756 57.544 58.200 0.167 0.000 1.131 268 S CB 0.454 63.696 63.200 0.070 0.000 0.973 268 S HN 0.675 nan 8.310 nan 0.000 0.468 269 R N 1.804 122.358 120.500 0.090 0.000 2.615 269 R HA 0.230 4.571 4.340 0.000 0.000 0.270 269 R C 0.676 176.846 176.300 -0.217 0.000 1.081 269 R CA -0.308 55.676 56.100 -0.192 0.000 1.154 269 R CB 0.280 30.190 30.300 -0.649 0.000 1.063 269 R HN 0.487 nan 8.270 nan 0.000 0.519 270 N N 0.510 118.968 118.700 -0.404 0.000 2.159 270 N HA 0.071 4.812 4.740 0.000 0.000 0.217 270 N C -1.235 174.143 175.510 -0.219 0.000 1.223 270 N CA -0.184 52.542 53.050 -0.540 0.000 0.896 270 N CB 0.554 38.571 38.487 -0.783 0.000 1.064 270 N HN 0.406 nan 8.380 nan 0.000 0.518 271 F N -3.216 116.616 119.950 -0.196 0.000 2.613 271 F HA 0.678 5.205 4.527 0.000 0.000 0.314 271 F C 1.006 176.745 175.800 -0.102 0.000 1.075 271 F CA -0.922 56.999 58.000 -0.130 0.000 0.945 271 F CB 0.938 39.880 39.000 -0.097 0.000 1.310 271 F HN -0.109 nan 8.300 nan 0.000 0.467 272 G N 1.789 110.630 108.800 0.068 0.000 2.341 272 G HA2 -0.305 3.655 3.960 0.000 0.000 0.292 272 G HA3 -0.305 3.655 3.960 0.000 0.000 0.292 272 G C 0.636 175.463 174.900 -0.122 0.000 1.021 272 G CA 0.759 45.855 45.100 -0.007 0.000 0.905 272 G HN 0.853 nan 8.290 nan 0.000 0.508 273 I N -0.553 119.941 120.570 -0.126 0.000 2.423 273 I HA -0.109 4.061 4.170 0.000 0.000 0.254 273 I C 1.562 177.633 176.117 -0.077 0.000 1.151 273 I CA 1.616 62.843 61.300 -0.122 0.000 1.421 273 I CB -0.083 37.856 38.000 -0.101 0.000 1.079 273 I HN 0.180 nan 8.210 nan 0.000 0.431 274 D N -0.101 120.267 120.400 -0.053 0.000 2.402 274 D HA 0.037 4.678 4.640 0.000 0.000 0.216 274 D C -0.049 176.233 176.300 -0.030 0.000 1.128 274 D CA 0.217 54.196 54.000 -0.035 0.000 0.833 274 D CB 0.119 40.904 40.800 -0.023 0.000 0.971 274 D HN 0.223 nan 8.370 nan 0.000 0.503 275 D N 0.954 121.331 120.400 -0.039 0.000 2.454 275 D HA 0.175 4.815 4.640 0.000 0.000 0.225 275 D C -1.767 174.512 176.300 -0.036 0.000 1.081 275 D CA -2.136 51.847 54.000 -0.028 0.000 0.864 275 D CB 1.888 42.679 40.800 -0.015 0.000 1.040 275 D HN -0.221 nan 8.370 nan 0.000 0.517 276 P HA -0.136 nan 4.420 nan 0.000 0.219 276 P C 0.933 178.222 177.300 -0.018 0.000 1.146 276 P CA 0.786 63.873 63.100 -0.021 0.000 0.808 276 P CB 0.356 32.048 31.700 -0.012 0.000 0.779 277 E N -1.338 118.853 120.200 -0.015 0.000 2.150 277 E HA -0.130 4.220 4.350 0.000 0.000 0.193 277 E C 1.810 178.398 176.600 -0.020 0.000 0.985 277 E CA 0.978 57.373 56.400 -0.009 0.000 0.814 277 E CB -0.687 29.012 29.700 -0.002 0.000 0.752 277 E HN 0.242 nan 8.360 nan 0.000 0.466 278 M N 1.381 120.958 119.600 -0.038 0.000 2.200 278 M HA -0.085 4.395 4.480 0.000 0.000 0.265 278 M C 1.022 177.267 176.300 -0.091 0.000 1.066 278 M CA 1.333 56.588 55.300 -0.075 0.000 1.127 278 M CB -0.232 32.315 32.600 -0.088 0.000 1.379 278 M HN -0.180 nan 8.290 nan 0.000 0.420 279 D N -0.198 120.161 120.400 -0.069 0.000 2.116 279 D HA -0.124 4.517 4.640 0.000 0.000 0.193 279 D C 1.983 178.277 176.300 -0.009 0.000 0.998 279 D CA 1.780 55.753 54.000 -0.045 0.000 0.836 279 D CB -0.853 39.929 40.800 -0.030 0.000 0.951 279 D HN 0.539 nan 8.370 nan 0.000 0.449 280 G N 0.547 109.346 108.800 -0.002 0.000 2.421 280 G HA2 -0.221 3.740 3.960 0.000 0.000 0.216 280 G HA3 -0.221 3.740 3.960 0.000 0.000 0.216 280 G C 1.874 176.796 174.900 0.037 0.000 1.171 280 G CA 1.148 46.260 45.100 0.021 0.000 0.775 280 G HN 0.256 nan 8.290 nan 0.000 0.543 281 V N 1.299 121.224 119.914 0.018 0.000 2.282 281 V HA -0.229 3.891 4.120 0.000 0.000 0.249 281 V C 2.946 179.095 176.094 0.092 0.000 1.057 281 V CA 1.840 64.164 62.300 0.040 0.000 1.032 281 V CB -0.663 31.142 31.823 -0.030 0.000 0.645 281 V HN 0.358 nan 8.190 nan 0.000 0.447 282 L N -0.649 120.596 121.223 0.037 0.000 1.994 282 L HA -0.196 4.144 4.340 0.000 0.000 0.208 282 L C 2.781 179.777 176.870 0.211 0.000 1.071 282 L CA 1.857 56.776 54.840 0.131 0.000 0.745 282 L CB -0.658 41.430 42.059 0.048 0.000 0.892 282 L HN 0.195 nan 8.230 nan 0.000 0.431 283 R N -0.545 120.035 120.500 0.134 0.000 2.152 283 R HA -0.088 4.253 4.340 0.000 0.000 0.232 283 R C 2.465 178.824 176.300 0.097 0.000 1.117 283 R CA 1.244 57.419 56.100 0.125 0.000 0.981 283 R CB -0.213 30.144 30.300 0.095 0.000 0.870 283 R HN 0.247 nan 8.270 nan 0.000 0.451 284 S N -0.071 115.698 115.700 0.114 0.000 2.406 284 S HA -0.127 4.343 4.470 0.000 0.000 0.228 284 S C 1.215 175.895 174.600 0.133 0.000 1.020 284 S CA 0.713 58.974 58.200 0.101 0.000 0.965 284 S CB -0.130 63.135 63.200 0.108 0.000 0.798 284 S HN 0.558 nan 8.310 nan 0.000 0.488 285 W N 2.287 123.603 121.300 0.026 0.000 2.443 285 W HA -0.062 4.598 4.660 0.001 0.000 0.296 285 W C 1.587 178.075 176.519 -0.051 0.000 1.202 285 W CA 0.699 58.054 57.345 0.018 0.000 1.312 285 W CB -0.412 29.102 29.460 0.090 0.000 1.120 285 W HN 0.340 nan 8.180 nan 0.000 0.536 286 Q N 0.875 120.536 119.800 -0.232 0.000 2.084 286 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 286 Q C 2.587 178.224 176.000 -0.605 0.000 0.978 286 Q CA 2.143 57.622 55.803 -0.540 0.000 0.844 286 Q CB -0.626 27.920 28.738 -0.321 0.000 0.898 286 Q HN 0.288 nan 8.270 nan 0.000 0.426 287 A N 0.702 123.328 122.820 -0.324 0.000 1.930 287 A HA -0.249 4.072 4.320 0.000 0.000 0.217 287 A C 2.032 179.465 177.584 -0.251 0.000 1.175 287 A CA 1.627 53.521 52.037 -0.239 0.000 0.627 287 A CB -0.430 18.515 19.000 -0.092 0.000 0.815 287 A HN 0.286 nan 8.150 nan 0.000 0.443 288 Q N -0.176 119.470 119.800 -0.257 0.000 1.916 288 Q HA 0.073 4.413 4.340 0.000 0.000 0.203 288 Q C 2.174 177.960 176.000 -0.356 0.000 0.983 288 Q CA 2.212 57.879 55.803 -0.226 0.000 0.846 288 Q CB -0.673 27.987 28.738 -0.131 0.000 0.909 288 Q HN 0.462 nan 8.270 nan 0.000 0.427 289 A N 0.591 122.964 122.820 -0.746 0.000 1.841 289 A HA -0.159 4.161 4.320 0.000 0.000 0.216 289 A C 1.965 179.282 177.584 -0.445 0.000 1.199 289 A CA 1.867 53.368 52.037 -0.893 0.000 0.621 289 A CB -1.120 16.437 19.000 -2.405 0.000 0.835 289 A HN 0.493 nan 8.150 nan 0.000 0.445 290 L N -0.528 120.360 121.223 -0.559 0.000 2.156 290 L HA -0.058 4.282 4.340 0.000 0.000 0.208 290 L C 2.297 179.021 176.870 -0.244 0.000 1.095 290 L CA 1.342 55.986 54.840 -0.326 0.000 0.770 290 L CB -1.351 40.352 42.059 -0.592 0.000 0.914 290 L HN 0.282 nan 8.230 nan 0.000 0.439 291 V N -1.601 118.130 119.914 -0.304 0.000 3.263 291 V HA 0.100 4.220 4.120 0.000 0.000 0.248 291 V C 1.963 177.987 176.094 -0.117 0.000 1.145 291 V CA 0.460 62.649 62.300 -0.186 0.000 1.107 291 V CB 0.265 31.976 31.823 -0.188 0.000 0.797 291 V HN 0.204 nan 8.190 nan 0.000 0.467 292 K N -0.160 120.163 120.400 -0.128 0.000 2.387 292 K HA 0.276 4.597 4.320 0.000 0.000 0.203 292 K C 0.890 177.456 176.600 -0.057 0.000 1.030 292 K CA 0.325 56.565 56.287 -0.079 0.000 1.099 292 K CB 0.932 33.389 32.500 -0.072 0.000 0.863 292 K HN 0.564 nan 8.250 nan 0.000 0.529 293 E N -0.836 119.330 120.200 -0.056 0.000 3.701 293 E HA 0.035 4.385 4.350 0.000 0.000 0.206 293 E C 0.633 177.209 176.600 -0.040 0.000 1.229 293 E CA -0.194 56.192 56.400 -0.025 0.000 1.573 293 E CB 0.282 30.018 29.700 0.060 0.000 1.449 293 E HN -0.020 nan 8.360 nan 0.000 0.618 294 D N 1.698 122.098 120.400 -0.000 0.000 2.144 294 D HA -0.155 4.485 4.640 0.000 0.000 0.199 294 D C 1.738 178.010 176.300 -0.047 0.000 0.984 294 D CA 1.086 55.066 54.000 -0.032 0.000 0.834 294 D CB 0.028 40.855 40.800 0.046 0.000 0.955 294 D HN 0.017 nan 8.370 nan 0.000 0.465 295 K N 0.958 121.342 120.400 -0.026 0.000 2.026 295 K HA -0.125 4.196 4.320 0.000 0.000 0.208 295 K C 2.044 178.618 176.600 -0.044 0.000 1.048 295 K CA 0.929 57.197 56.287 -0.031 0.000 0.929 295 K CB -0.003 32.481 32.500 -0.027 0.000 0.713 295 K HN -0.094 nan 8.250 nan 0.000 0.439 296 V N 0.850 120.737 119.914 -0.045 0.000 2.332 296 V HA -0.247 3.873 4.120 0.000 0.000 0.248 296 V C 2.359 178.421 176.094 -0.055 0.000 1.055 296 V CA 1.674 63.947 62.300 -0.044 0.000 1.038 296 V CB -0.257 31.541 31.823 -0.041 0.000 0.651 296 V HN 0.186 nan 8.190 nan 0.000 0.450 297 V N 0.626 120.497 119.914 -0.072 0.000 2.270 297 V HA -0.195 3.925 4.120 0.000 0.000 0.245 297 V C 2.558 178.602 176.094 -0.083 0.000 1.043 297 V CA 2.118 64.366 62.300 -0.086 0.000 1.014 297 V CB -0.620 31.129 31.823 -0.124 0.000 0.645 297 V HN 0.547 nan 8.190 nan 0.000 0.447 298 V N -1.288 118.573 119.914 -0.089 0.000 2.490 298 V HA -0.205 3.915 4.120 0.000 0.000 0.250 298 V C 2.120 178.177 176.094 -0.062 0.000 1.061 298 V CA 1.977 64.228 62.300 -0.082 0.000 1.064 298 V CB -0.943 30.826 31.823 -0.089 0.000 0.670 298 V HN 0.612 nan 8.190 nan 0.000 0.461 299 E N 1.279 121.447 120.200 -0.054 0.000 2.150 299 E HA -0.062 4.289 4.350 0.000 0.000 0.193 299 E C 2.389 178.968 176.600 -0.035 0.000 0.985 299 E CA 1.254 57.629 56.400 -0.041 0.000 0.814 299 E CB -0.296 29.383 29.700 -0.034 0.000 0.752 299 E HN 0.731 nan 8.360 nan 0.000 0.466 300 A N 1.310 124.105 122.820 -0.041 0.000 1.930 300 A HA -0.119 4.201 4.320 0.000 0.000 0.217 300 A C 2.151 179.712 177.584 -0.039 0.000 1.175 300 A CA 0.800 52.814 52.037 -0.039 0.000 0.627 300 A CB -0.448 18.525 19.000 -0.045 0.000 0.815 300 A HN 0.109 nan 8.150 nan 0.000 0.443 301 I N -0.663 119.879 120.570 -0.046 0.000 2.315 301 I HA -0.214 3.957 4.170 0.000 0.000 0.248 301 I C 2.506 178.605 176.117 -0.030 0.000 1.117 301 I CA 1.673 62.947 61.300 -0.042 0.000 1.404 301 I CB -0.250 37.717 38.000 -0.054 0.000 1.071 301 I HN 0.360 nan 8.210 nan 0.000 0.419 302 E N 1.546 121.728 120.200 -0.030 0.000 2.110 302 E HA -0.203 4.147 4.350 0.000 0.000 0.193 302 E C 2.165 178.760 176.600 -0.008 0.000 0.988 302 E CA 1.392 57.781 56.400 -0.019 0.000 0.804 302 E CB -0.082 29.606 29.700 -0.020 0.000 0.745 302 E HN 0.262 nan 8.360 nan 0.000 0.458 303 R N -0.440 120.053 120.500 -0.011 0.000 2.285 303 R HA 0.025 4.365 4.340 0.000 0.000 0.213 303 R C 1.621 177.924 176.300 0.005 0.000 1.068 303 R CA 0.878 56.976 56.100 -0.003 0.000 1.004 303 R CB -0.016 30.278 30.300 -0.011 0.000 0.873 303 R HN 0.064 nan 8.270 nan 0.000 0.467 304 R N -0.523 119.980 120.500 0.005 0.000 2.397 304 R HA 0.128 4.468 4.340 0.000 0.000 0.241 304 R C 1.825 178.161 176.300 0.059 0.000 0.914 304 R CA -0.157 55.958 56.100 0.026 0.000 1.071 304 R CB 0.224 30.522 30.300 -0.004 0.000 1.116 304 R HN 0.056 nan 8.270 nan 0.000 0.524 305 R N 1.137 121.657 120.500 0.033 0.000 2.081 305 R HA -0.121 4.219 4.340 0.000 0.000 0.235 305 R C 1.918 178.240 176.300 0.036 0.000 1.131 305 R CA 1.731 57.847 56.100 0.026 0.000 0.960 305 R CB -0.166 30.137 30.300 0.006 0.000 0.856 305 R HN 0.202 nan 8.270 nan 0.000 0.436 306 A N 0.153 122.998 122.820 0.042 0.000 1.883 306 A HA -0.253 4.067 4.320 0.000 0.000 0.217 306 A C 2.054 179.663 177.584 0.041 0.000 1.186 306 A CA 1.572 53.629 52.037 0.033 0.000 0.624 306 A CB -0.983 18.040 19.000 0.038 0.000 0.822 306 A HN 0.635 nan 8.150 nan 0.000 0.444 307 Y N 0.921 121.210 120.300 -0.018 0.000 2.163 307 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 307 Y C 2.575 178.464 175.900 -0.019 0.000 1.136 307 Y CA 2.403 60.492 58.100 -0.018 0.000 1.147 307 Y CB -0.275 38.174 38.460 -0.018 0.000 0.987 307 Y HN 0.211 nan 8.280 nan 0.000 0.509 308 V N -1.515 118.496 119.914 0.161 0.000 2.332 308 V HA -0.259 3.861 4.120 0.000 0.000 0.248 308 V C 1.790 177.861 176.094 -0.038 0.000 1.055 308 V CA 2.280 64.625 62.300 0.075 0.000 1.038 308 V CB -0.904 30.963 31.823 0.074 0.000 0.651 308 V HN 0.475 nan 8.190 nan 0.000 0.450 309 E N 1.244 121.420 120.200 -0.040 0.000 2.072 309 E HA -0.018 4.333 4.350 0.000 0.000 0.190 309 E C 2.468 179.010 176.600 -0.097 0.000 0.982 309 E CA 1.165 57.531 56.400 -0.057 0.000 0.803 309 E CB -0.445 29.232 29.700 -0.039 0.000 0.755 309 E HN 0.689 nan 8.360 nan 0.000 0.453 310 A N 1.840 124.580 122.820 -0.134 0.000 1.948 310 A HA -0.155 4.165 4.320 0.000 0.000 0.220 310 A C 1.261 178.722 177.584 -0.204 0.000 1.177 310 A CA 1.133 53.071 52.037 -0.165 0.000 0.636 310 A CB -0.329 18.549 19.000 -0.204 0.000 0.815 310 A HN 0.150 nan 8.150 nan 0.000 0.449 311 N N -1.546 116.982 118.700 -0.286 0.000 2.478 311 N HA 0.383 5.124 4.740 0.000 0.000 0.275 311 N C 0.303 175.734 175.510 -0.132 0.000 1.221 311 N CA 0.385 53.290 53.050 -0.242 0.000 0.979 311 N CB 0.926 39.191 38.487 -0.370 0.000 1.202 311 N HN 0.144 nan 8.380 nan 0.000 0.564 312 G N 0.624 109.373 108.800 -0.085 0.000 3.882 312 G HA2 0.300 4.260 3.960 0.000 0.000 0.283 312 G HA3 0.300 4.260 3.960 0.000 0.000 0.283 312 G C 0.271 175.152 174.900 -0.032 0.000 1.283 312 G CA -0.250 44.818 45.100 -0.053 0.000 1.402 312 G HN 0.425 nan 8.290 nan 0.000 0.618 313 I N 0.823 121.378 120.570 -0.025 0.000 2.416 313 I HA 0.295 4.465 4.170 0.000 0.000 0.288 313 I C 0.435 176.550 176.117 -0.003 0.000 1.051 313 I CA -0.248 61.053 61.300 0.002 0.000 1.375 313 I CB 0.895 38.919 38.000 0.040 0.000 1.407 313 I HN 0.096 nan 8.210 nan 0.000 0.516 314 R N 6.473 126.970 120.500 -0.005 0.000 2.711 314 R HA 0.540 4.880 4.340 0.000 0.000 0.284 314 R C -2.278 174.016 176.300 -0.009 0.000 0.968 314 R CA -1.675 54.418 56.100 -0.011 0.000 0.924 314 R CB 1.113 31.404 30.300 -0.014 0.000 1.162 314 R HN 0.468 nan 8.270 nan 0.000 0.465 315 P HA 0.154 nan 4.420 nan 0.000 0.271 315 P C -1.263 176.027 177.300 -0.016 0.000 1.218 315 P CA -0.431 62.659 63.100 -0.017 0.000 0.780 315 P CB 1.055 32.740 31.700 -0.025 0.000 0.901 316 A N 4.457 127.268 122.820 -0.015 0.000 2.273 316 A HA 0.477 4.797 4.320 0.000 0.000 0.320 316 A C 0.455 178.031 177.584 -0.013 0.000 1.358 316 A CA -0.737 51.293 52.037 -0.013 0.000 0.910 316 A CB 0.017 19.010 19.000 -0.011 0.000 1.159 316 A HN 0.428 nan 8.150 nan 0.000 0.526 317 M N 2.367 121.960 119.600 -0.012 0.000 2.243 317 M HA 0.341 4.821 4.480 0.000 0.000 0.341 317 M C -0.030 176.268 176.300 -0.003 0.000 1.130 317 M CA 0.410 55.704 55.300 -0.009 0.000 1.162 317 M CB 0.038 32.632 32.600 -0.011 0.000 1.497 317 M HN 0.544 nan 8.290 nan 0.000 0.456 318 L N 0.562 121.787 121.223 0.004 0.000 2.299 318 L HA 0.419 4.759 4.340 0.000 0.000 0.268 318 L C 1.529 178.408 176.870 0.015 0.000 1.012 318 L CA -0.502 54.345 54.840 0.011 0.000 0.816 318 L CB 1.254 43.325 42.059 0.020 0.000 1.355 318 L HN 0.860 nan 8.230 nan 0.000 0.457 319 S N -0.882 114.830 115.700 0.020 0.000 2.399 319 S HA -0.170 4.300 4.470 0.000 0.000 0.231 319 S C 1.567 176.184 174.600 0.028 0.000 1.022 319 S CA 1.055 59.267 58.200 0.019 0.000 0.983 319 S CB -0.928 62.282 63.200 0.017 0.000 0.803 319 S HN 0.817 nan 8.310 nan 0.000 0.480 320 C N 0.526 119.852 119.300 0.042 0.000 2.573 320 C HA 0.357 4.817 4.460 0.000 0.000 0.273 320 C C 1.170 176.188 174.990 0.046 0.000 1.346 320 C CA -0.588 58.463 59.018 0.055 0.000 1.702 320 C CB -1.368 26.424 27.740 0.087 0.000 1.751 320 C HN 0.360 nan 8.230 nan 0.000 0.583 321 D N 0.964 121.381 120.400 0.028 0.000 2.349 321 D HA -0.011 4.629 4.640 0.000 0.000 0.214 321 D C 1.933 178.233 176.300 0.000 0.000 1.063 321 D CA 0.238 54.247 54.000 0.014 0.000 0.847 321 D CB -0.128 40.674 40.800 0.002 0.000 0.933 321 D HN 0.690 nan 8.370 nan 0.000 0.513 322 E N 1.458 121.661 120.200 0.006 0.000 2.048 322 E HA -0.252 4.098 4.350 0.000 0.000 0.202 322 E C 1.974 178.565 176.600 -0.014 0.000 1.021 322 E CA 1.380 57.779 56.400 -0.002 0.000 0.825 322 E CB 0.153 29.857 29.700 0.008 0.000 0.756 322 E HN 0.163 nan 8.360 nan 0.000 0.454 323 A N 1.177 123.996 122.820 -0.002 0.000 1.873 323 A HA -0.214 4.106 4.320 0.000 0.000 0.218 323 A C 2.426 179.972 177.584 -0.063 0.000 1.193 323 A CA 2.494 54.523 52.037 -0.014 0.000 0.629 323 A CB -1.049 17.965 19.000 0.022 0.000 0.826 323 A HN 0.450 nan 8.150 nan 0.000 0.447 324 A N -0.747 122.043 122.820 -0.050 0.000 1.908 324 A HA -0.051 4.269 4.320 0.000 0.000 0.218 324 A C 2.259 179.771 177.584 -0.119 0.000 1.181 324 A CA 2.001 53.987 52.037 -0.086 0.000 0.627 324 A CB -1.066 17.907 19.000 -0.046 0.000 0.818 324 A HN 0.469 nan 8.150 nan 0.000 0.445 325 V N -0.132 119.732 119.914 -0.083 0.000 2.343 325 V HA -0.283 3.838 4.120 0.000 0.000 0.247 325 V C 2.655 178.684 176.094 -0.108 0.000 1.051 325 V CA 2.322 64.572 62.300 -0.083 0.000 1.036 325 V CB -0.823 30.969 31.823 -0.051 0.000 0.654 325 V HN 0.532 nan 8.190 nan 0.000 0.451 326 R N -0.565 119.869 120.500 -0.109 0.000 2.081 326 R HA -0.107 4.233 4.340 0.000 0.000 0.235 326 R C 2.269 178.430 176.300 -0.232 0.000 1.131 326 R CA 1.352 57.379 56.100 -0.121 0.000 0.960 326 R CB -0.560 29.692 30.300 -0.080 0.000 0.856 326 R HN 0.386 nan 8.270 nan 0.000 0.436 327 V N 0.298 119.996 119.914 -0.361 0.000 2.295 327 V HA -0.273 3.848 4.120 0.000 0.000 0.246 327 V C 2.394 178.176 176.094 -0.519 0.000 1.049 327 V CA 2.103 63.963 62.300 -0.733 0.000 1.024 327 V CB -0.443 30.847 31.823 -0.888 0.000 0.648 327 V HN 0.375 nan 8.190 nan 0.000 0.447 328 S N -0.485 115.028 115.700 -0.311 0.000 2.383 328 S HA -0.238 4.232 4.470 0.000 0.000 0.229 328 S C 2.153 176.672 174.600 -0.135 0.000 1.030 328 S CA 1.753 59.834 58.200 -0.198 0.000 1.002 328 S CB -0.240 62.873 63.200 -0.145 0.000 0.829 328 S HN 0.589 nan 8.310 nan 0.000 0.467 329 R N 0.311 120.736 120.500 -0.124 0.000 2.090 329 R HA 0.041 4.381 4.340 0.000 0.000 0.228 329 R C 2.358 178.632 176.300 -0.044 0.000 1.110 329 R CA 1.228 57.287 56.100 -0.068 0.000 0.973 329 R CB -0.202 30.065 30.300 -0.054 0.000 0.869 329 R HN 0.386 nan 8.270 nan 0.000 0.440 330 E N 0.980 121.131 120.200 -0.083 0.000 2.072 330 E HA -0.134 4.216 4.350 0.000 0.000 0.191 330 E C 2.046 178.700 176.600 0.090 0.000 0.985 330 E CA 1.031 57.438 56.400 0.011 0.000 0.801 330 E CB -0.139 29.557 29.700 -0.007 0.000 0.750 330 E HN 0.360 nan 8.360 nan 0.000 0.452 331 I N 1.119 121.717 120.570 0.047 0.000 2.286 331 I HA -0.256 3.914 4.170 0.000 0.000 0.248 331 I C 2.617 178.802 176.117 0.113 0.000 1.115 331 I CA 1.159 62.549 61.300 0.151 0.000 1.392 331 I CB -0.231 37.839 38.000 0.117 0.000 1.065 331 I HN 0.159 nan 8.210 nan 0.000 0.418 332 E N 1.648 121.877 120.200 0.048 0.000 2.051 332 E HA -0.255 4.095 4.350 0.000 0.000 0.192 332 E C 2.148 178.781 176.600 0.055 0.000 0.991 332 E CA 1.351 57.775 56.400 0.040 0.000 0.799 332 E CB 0.098 29.803 29.700 0.007 0.000 0.748 332 E HN 0.404 nan 8.360 nan 0.000 0.449 333 K N 0.340 120.774 120.400 0.057 0.000 2.032 333 K HA -0.169 4.151 4.320 0.000 0.000 0.209 333 K C 2.352 179.000 176.600 0.081 0.000 1.048 333 K CA 1.571 57.895 56.287 0.062 0.000 0.927 333 K CB -0.280 32.260 32.500 0.066 0.000 0.712 333 K HN 0.217 nan 8.250 nan 0.000 0.441 334 L N 1.212 122.501 121.223 0.110 0.000 2.079 334 L HA -0.228 4.112 4.340 0.000 0.000 0.210 334 L C 2.296 179.231 176.870 0.107 0.000 1.081 334 L CA 1.405 56.318 54.840 0.121 0.000 0.752 334 L CB -0.476 41.682 42.059 0.165 0.000 0.896 334 L HN 0.270 nan 8.230 nan 0.000 0.433 335 E N -0.282 119.982 120.200 0.108 0.000 2.047 335 E HA -0.239 4.111 4.350 0.000 0.000 0.191 335 E C 2.232 178.870 176.600 0.064 0.000 0.987 335 E CA 1.123 57.578 56.400 0.092 0.000 0.799 335 E CB -0.129 29.622 29.700 0.086 0.000 0.752 335 E HN 0.587 nan 8.360 nan 0.000 0.449 336 Q N 0.723 120.555 119.800 0.054 0.000 2.050 336 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 336 Q C 2.466 178.493 176.000 0.044 0.000 0.980 336 Q CA 1.103 56.931 55.803 0.041 0.000 0.840 336 Q CB -0.238 28.521 28.738 0.035 0.000 0.898 336 Q HN 0.289 nan 8.270 nan 0.000 0.424 337 L N 0.647 121.901 121.223 0.053 0.000 2.043 337 L HA -0.241 4.099 4.340 0.000 0.000 0.212 337 L C 2.471 179.373 176.870 0.053 0.000 1.075 337 L CA 1.416 56.288 54.840 0.053 0.000 0.752 337 L CB -0.441 41.656 42.059 0.063 0.000 0.891 337 L HN 0.323 nan 8.230 nan 0.000 0.432 338 E N -0.064 120.171 120.200 0.059 0.000 2.072 338 E HA -0.187 4.163 4.350 0.000 0.000 0.191 338 E C 2.259 178.888 176.600 0.047 0.000 0.985 338 E CA 0.963 57.397 56.400 0.057 0.000 0.801 338 E CB 0.010 29.749 29.700 0.064 0.000 0.750 338 E HN 0.459 nan 8.360 nan 0.000 0.452 339 A N 1.003 123.848 122.820 0.042 0.000 1.972 339 A HA -0.110 4.210 4.320 0.000 0.000 0.219 339 A C 2.302 179.903 177.584 0.028 0.000 1.169 339 A CA 1.634 53.690 52.037 0.031 0.000 0.635 339 A CB -0.557 18.458 19.000 0.024 0.000 0.810 339 A HN 0.368 nan 8.150 nan 0.000 0.446 340 A N -0.163 122.675 122.820 0.030 0.000 1.898 340 A HA -0.127 4.193 4.320 0.000 0.000 0.216 340 A C 2.214 179.815 177.584 0.029 0.000 1.181 340 A CA 1.663 53.716 52.037 0.027 0.000 0.620 340 A CB -0.484 18.534 19.000 0.029 0.000 0.819 340 A HN 0.566 nan 8.150 nan 0.000 0.442 341 R N -0.494 120.027 120.500 0.035 0.000 2.091 341 R HA -0.046 4.294 4.340 0.000 0.000 0.238 341 R C 1.295 177.614 176.300 0.032 0.000 1.136 341 R CA 0.892 57.014 56.100 0.036 0.000 0.959 341 R CB -0.610 29.718 30.300 0.046 0.000 0.856 341 R HN 0.534 nan 8.270 nan 0.000 0.437 342 L N 0.000 121.242 121.223 0.032 0.000 2.949 342 L HA 0.000 4.340 4.340 0.000 0.000 0.249 342 L CA 0.000 54.857 54.840 0.028 0.000 0.813 342 L CB 0.000 42.074 42.059 0.026 0.000 0.961 342 L HN 0.000 nan 8.230 nan 0.000 0.502