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 1nlz_1_D DATA FIRST_RESID 10 DATA SEQUENCE DKKFLEVERA LKEAALNPLR HATEELFGDF LKXENITEIC YNGNKVVWVL DATA SEQUENCE KNNGEWQPFD VRDRKAFSLS RLXHFARCCA SFKKKTIDNY ENPILSSNLA DATA SEQUENCE NGERVQIVLS PVTVNDETIS ISIRIPSKTT YPHSFFEEQG FYNLLDNKEQ DATA SEQUENCE AISAIKDGIA IGKNVIVCGG TGSGKTTYIK SIXEFIPKEE RIISIEDTEE DATA SEQUENCE IVFKHHKNYT QLFFGGNITS ADCLKSCLRX RPDRIILGEL RSSEAYDFYN DATA SEQUENCE VLCSGHKGTL TTLHAGSSEE AFIRLANXSS SNSAARNIKF ESLIEGFKDL DATA SEQUENCE IDXIVHINHH KQCDEFYIKH 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.384 176.300 0.141 0.000 2.045 10 D CA 0.000 54.057 54.000 0.096 0.000 0.868 10 D CB 0.000 40.833 40.800 0.055 0.000 0.688 11 K N 1.619 122.069 120.400 0.084 0.000 2.034 11 K HA -0.112 4.207 4.320 -0.001 0.000 0.214 11 K C 1.865 178.507 176.600 0.070 0.000 1.051 11 K CA 1.304 57.630 56.287 0.064 0.000 0.931 11 K CB -0.014 32.510 32.500 0.039 0.000 0.715 11 K HN 0.034 nan 8.250 nan 0.000 0.446 12 K N -0.383 120.067 120.400 0.084 0.000 2.362 12 K HA -0.105 4.215 4.320 -0.001 0.000 0.200 12 K C 1.694 178.357 176.600 0.106 0.000 1.046 12 K CA 0.758 57.091 56.287 0.076 0.000 0.952 12 K CB -0.011 32.534 32.500 0.075 0.000 0.753 12 K HN 0.101 nan 8.250 nan 0.000 0.466 13 F N 0.150 120.100 119.950 0.000 0.000 2.619 13 F HA 0.130 4.656 4.527 -0.001 0.000 0.293 13 F C 1.018 176.819 175.800 0.002 0.000 1.119 13 F CA 0.421 58.422 58.000 0.001 0.000 1.445 13 F CB 0.492 39.492 39.000 0.000 0.000 1.119 13 F HN -0.171 nan 8.300 nan 0.000 0.573 14 L N -0.306 120.928 121.223 0.019 0.000 2.728 14 L HA 0.324 4.663 4.340 -0.001 0.000 0.238 14 L C 2.053 178.891 176.870 -0.054 0.000 1.143 14 L CA 0.633 55.450 54.840 -0.038 0.000 0.937 14 L CB -0.859 41.235 42.059 0.059 0.000 1.225 14 L HN 0.098 nan 8.230 nan 0.000 0.507 15 E N 0.971 121.139 120.200 -0.054 0.000 2.208 15 E HA -0.004 4.345 4.350 -0.001 0.000 0.193 15 E C 2.199 178.765 176.600 -0.056 0.000 0.988 15 E CA 1.456 57.832 56.400 -0.040 0.000 0.828 15 E CB -0.716 28.971 29.700 -0.021 0.000 0.763 15 E HN 0.414 nan 8.360 nan 0.000 0.478 16 V N 0.232 120.091 119.914 -0.093 0.000 2.591 16 V HA 0.189 4.309 4.120 -0.001 0.000 0.249 16 V C 2.375 178.427 176.094 -0.070 0.000 1.053 16 V CA 2.604 64.854 62.300 -0.083 0.000 1.068 16 V CB -0.737 31.019 31.823 -0.111 0.000 0.689 16 V HN 0.584 nan 8.190 nan 0.000 0.462 17 E N 0.509 120.659 120.200 -0.084 0.000 2.060 17 E HA -0.034 4.316 4.350 -0.001 0.000 0.189 17 E C 2.413 178.995 176.600 -0.031 0.000 0.974 17 E CA 1.556 57.922 56.400 -0.055 0.000 0.808 17 E CB -0.837 28.825 29.700 -0.064 0.000 0.768 17 E HN 0.823 nan 8.360 nan 0.000 0.453 18 R N 0.424 120.906 120.500 -0.030 0.000 2.341 18 R HA 0.450 4.790 4.340 -0.001 0.000 0.213 18 R C 2.425 178.716 176.300 -0.015 0.000 1.082 18 R CA 1.777 57.867 56.100 -0.016 0.000 1.017 18 R CB -1.148 29.145 30.300 -0.011 0.000 0.860 18 R HN 0.710 nan 8.270 nan 0.000 0.473 19 A N 0.082 122.890 122.820 -0.020 0.000 1.887 19 A HA 0.289 4.609 4.320 -0.001 0.000 0.210 19 A C 2.337 179.916 177.584 -0.009 0.000 1.221 19 A CA 0.714 52.742 52.037 -0.015 0.000 0.635 19 A CB 0.001 18.990 19.000 -0.019 0.000 0.881 19 A HN 0.362 nan 8.150 nan 0.000 0.456 20 L N -0.124 121.093 121.223 -0.010 0.000 1.976 20 L HA -0.180 4.160 4.340 -0.001 0.000 0.209 20 L C 2.397 179.273 176.870 0.010 0.000 1.071 20 L CA 1.336 56.176 54.840 -0.001 0.000 0.746 20 L CB -0.441 41.616 42.059 -0.003 0.000 0.890 20 L HN 0.213 nan 8.230 nan 0.000 0.432 21 K N 0.202 120.610 120.400 0.013 0.000 2.228 21 K HA -0.221 4.099 4.320 -0.001 0.000 0.205 21 K C 1.770 178.375 176.600 0.009 0.000 1.045 21 K CA 1.371 57.675 56.287 0.029 0.000 0.931 21 K CB -0.335 32.181 32.500 0.027 0.000 0.727 21 K HN 0.484 nan 8.250 nan 0.000 0.458 22 E N -0.533 119.663 120.200 -0.007 0.000 2.400 22 E HA 0.066 4.416 4.350 -0.001 0.000 0.195 22 E C 0.929 177.520 176.600 -0.016 0.000 1.012 22 E CA 0.159 56.545 56.400 -0.024 0.000 0.875 22 E CB 0.326 30.012 29.700 -0.023 0.000 0.859 22 E HN 0.197 nan 8.360 nan 0.000 0.498 23 A N 0.196 123.017 122.820 0.001 0.000 2.370 23 A HA 0.406 4.726 4.320 -0.001 0.000 0.238 23 A C 1.333 178.928 177.584 0.018 0.000 1.289 23 A CA 0.703 52.747 52.037 0.011 0.000 0.885 23 A CB 0.096 19.103 19.000 0.012 0.000 0.961 23 A HN 0.193 nan 8.150 nan 0.000 0.499 24 A N -1.827 121.001 122.820 0.013 0.000 2.167 24 A HA 0.375 4.694 4.320 -0.001 0.000 0.184 24 A C 1.369 178.944 177.584 -0.015 0.000 1.675 24 A CA 0.600 52.653 52.037 0.026 0.000 1.215 24 A CB -0.248 18.789 19.000 0.063 0.000 1.427 24 A HN 0.434 nan 8.150 nan 0.000 0.457 25 L N 0.766 121.951 121.223 -0.063 0.000 2.071 25 L HA 0.100 4.439 4.340 -0.001 0.000 0.201 25 L C 1.754 178.507 176.870 -0.193 0.000 1.076 25 L CA 2.106 56.824 54.840 -0.203 0.000 0.755 25 L CB -0.968 40.973 42.059 -0.196 0.000 0.915 25 L HN 0.344 nan 8.230 nan 0.000 0.445 26 N N 0.226 118.843 118.700 -0.139 0.000 2.069 26 N HA -0.207 4.533 4.740 -0.001 0.000 0.196 26 N C -0.635 174.802 175.510 -0.122 0.000 1.024 26 N CA 2.366 55.312 53.050 -0.173 0.000 0.869 26 N CB -1.719 36.719 38.487 -0.081 0.000 1.035 26 N HN 0.325 nan 8.380 nan 0.000 0.434 27 P HA -0.143 nan 4.420 nan 0.000 0.215 27 P C 1.863 179.199 177.300 0.060 0.000 1.163 27 P CA 0.841 64.013 63.100 0.121 0.000 0.894 27 P CB -0.062 31.683 31.700 0.075 0.000 0.791 28 L N -0.365 120.815 121.223 -0.071 0.000 1.994 28 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 28 L C 2.381 179.220 176.870 -0.052 0.000 1.071 28 L CA 1.882 56.660 54.840 -0.102 0.000 0.745 28 L CB -0.928 40.988 42.059 -0.238 0.000 0.892 28 L HN -0.226 nan 8.230 nan 0.000 0.431 29 R N -1.297 119.105 120.500 -0.162 0.000 2.153 29 R HA -0.230 4.110 4.340 -0.001 0.000 0.252 29 R C 2.254 178.486 176.300 -0.114 0.000 1.158 29 R CA 1.633 57.626 56.100 -0.179 0.000 0.975 29 R CB -0.668 29.450 30.300 -0.302 0.000 0.871 29 R HN 0.584 nan 8.270 nan 0.000 0.450 30 H N -0.252 118.825 119.070 0.012 0.000 2.284 30 H HA 0.047 4.603 4.556 -0.001 0.000 0.304 30 H C 2.185 177.541 175.328 0.046 0.000 1.069 30 H CA 1.474 57.538 56.048 0.025 0.000 1.327 30 H CB -0.616 29.167 29.762 0.036 0.000 1.387 30 H HN 0.262 nan 8.280 nan 0.000 0.498 31 A N 0.697 123.659 122.820 0.237 0.000 1.917 31 A HA -0.228 4.092 4.320 -0.001 0.000 0.219 31 A C 2.641 180.321 177.584 0.159 0.000 1.182 31 A CA 2.526 54.690 52.037 0.212 0.000 0.633 31 A CB -1.136 18.017 19.000 0.255 0.000 0.819 31 A HN 0.458 nan 8.150 nan 0.000 0.448 32 T N -0.658 114.049 114.554 0.255 0.000 2.607 32 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 32 T C 1.892 176.654 174.700 0.105 0.000 1.049 32 T CA 1.877 64.130 62.100 0.255 0.000 1.162 32 T CB -0.301 68.715 68.868 0.247 0.000 0.863 32 T HN 0.744 nan 8.240 nan 0.000 0.424 33 E N 0.793 121.035 120.200 0.069 0.000 2.204 33 E HA -0.165 4.185 4.350 -0.001 0.000 0.195 33 E C 2.147 178.729 176.600 -0.030 0.000 0.990 33 E CA 1.239 57.656 56.400 0.028 0.000 0.821 33 E CB -0.087 29.630 29.700 0.028 0.000 0.750 33 E HN 0.649 nan 8.360 nan 0.000 0.477 34 E N -0.194 119.982 120.200 -0.041 0.000 2.038 34 E HA -0.236 4.114 4.350 -0.001 0.000 0.195 34 E C 1.752 178.212 176.600 -0.233 0.000 1.000 34 E CA 1.501 57.838 56.400 -0.104 0.000 0.803 34 E CB -0.010 29.643 29.700 -0.079 0.000 0.750 34 E HN 0.305 nan 8.360 nan 0.000 0.448 35 L N -0.919 120.027 121.223 -0.461 0.000 2.130 35 L HA 0.035 4.375 4.340 -0.001 0.000 0.200 35 L C 1.463 178.012 176.870 -0.536 0.000 1.075 35 L CA 0.942 55.263 54.840 -0.866 0.000 0.768 35 L CB -0.085 40.827 42.059 -1.911 0.000 0.933 35 L HN 0.124 nan 8.230 nan 0.000 0.451 36 F N -0.597 119.344 119.950 -0.015 0.000 2.750 36 F HA 0.347 4.874 4.527 -0.001 0.000 0.297 36 F C 1.847 177.664 175.800 0.028 0.000 1.138 36 F CA -0.114 57.997 58.000 0.185 0.000 1.346 36 F CB -0.887 38.193 39.000 0.134 0.000 0.965 36 F HN -0.045 nan 8.300 nan 0.000 0.514 37 G N 0.650 109.460 108.800 0.016 0.000 2.480 37 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.216 37 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.216 37 G C 1.488 176.318 174.900 -0.116 0.000 1.200 37 G CA 1.116 46.193 45.100 -0.038 0.000 0.782 37 G HN 0.241 nan 8.290 nan 0.000 0.554 38 D N 0.684 120.895 120.400 -0.315 0.000 2.123 38 D HA -0.101 4.539 4.640 -0.001 0.000 0.196 38 D C 2.325 178.407 176.300 -0.363 0.000 0.992 38 D CA 0.868 54.614 54.000 -0.423 0.000 0.833 38 D CB -0.432 39.958 40.800 -0.683 0.000 0.954 38 D HN 0.452 nan 8.370 nan 0.000 0.455 39 F N 0.961 120.870 119.950 -0.067 0.000 2.102 39 F HA -0.069 4.457 4.527 -0.001 0.000 0.298 39 F C 2.533 178.326 175.800 -0.013 0.000 1.105 39 F CA 0.345 58.300 58.000 -0.074 0.000 1.239 39 F CB -0.444 38.573 39.000 0.027 0.000 0.991 39 F HN -0.140 nan 8.300 nan 0.000 0.474 40 L N -0.255 121.085 121.223 0.196 0.000 2.456 40 L HA -0.104 4.236 4.340 -0.001 0.000 0.224 40 L C 1.009 177.908 176.870 0.049 0.000 1.148 40 L CA 0.838 55.746 54.840 0.113 0.000 0.825 40 L CB -0.500 41.623 42.059 0.107 0.000 0.937 40 L HN 0.079 nan 8.230 nan 0.000 0.450 44 N N 0.339 119.042 118.700 0.005 0.000 2.725 44 N HA -0.193 4.547 4.740 -0.001 0.000 0.251 44 N C -0.547 174.966 175.510 0.006 0.000 1.031 44 N CA 1.645 54.699 53.050 0.005 0.000 0.720 44 N CB -1.652 36.843 38.487 0.013 0.000 0.930 44 N HN 0.520 nan 8.380 nan 0.000 0.543 45 I N -5.230 115.343 120.570 0.005 0.000 3.023 45 I HA 0.651 4.820 4.170 -0.001 0.000 0.312 45 I C 1.127 177.232 176.117 -0.019 0.000 1.056 45 I CA -0.745 60.554 61.300 -0.003 0.000 1.033 45 I CB 2.288 40.306 38.000 0.030 0.000 1.233 45 I HN -0.125 nan 8.210 nan 0.000 0.462 46 T N 0.066 114.592 114.554 -0.048 0.000 3.092 46 T HA 0.258 4.607 4.350 -0.001 0.000 0.273 46 T C -0.398 174.280 174.700 -0.038 0.000 0.898 46 T CA 0.171 62.247 62.100 -0.041 0.000 0.868 46 T CB 0.062 68.896 68.868 -0.057 0.000 1.228 46 T HN 0.790 nan 8.240 nan 0.000 0.555 47 E N 0.456 120.622 120.200 -0.056 0.000 2.363 47 E HA 0.579 4.929 4.350 -0.001 0.000 0.281 47 E C -1.893 174.745 176.600 0.064 0.000 0.953 47 E CA -0.528 55.871 56.400 -0.000 0.000 0.778 47 E CB 1.404 31.104 29.700 -0.000 0.000 1.220 47 E HN 0.320 nan 8.360 nan 0.000 0.431 48 I N 3.035 123.663 120.570 0.096 0.000 2.447 48 I HA 0.493 4.662 4.170 -0.001 0.000 0.287 48 I C -0.896 175.320 176.117 0.165 0.000 1.023 48 I CA -0.870 60.501 61.300 0.118 0.000 1.083 48 I CB 1.651 39.652 38.000 0.001 0.000 1.245 48 I HN 0.435 nan 8.210 nan 0.000 0.434 49 C N 5.245 124.737 119.300 0.320 0.000 2.563 49 C HA 0.574 5.034 4.460 -0.001 0.000 0.314 49 C C -0.819 174.431 174.990 0.434 0.000 1.199 49 C CA -0.619 58.595 59.018 0.327 0.000 1.564 49 C CB 1.763 29.671 27.740 0.280 0.000 2.173 49 C HN 0.647 nan 8.230 nan 0.000 0.485 50 Y N 3.075 123.546 120.300 0.284 0.000 2.361 50 Y HA 0.438 4.987 4.550 -0.001 0.000 0.337 50 Y C 0.288 176.333 175.900 0.241 0.000 0.965 50 Y CA -0.484 57.806 58.100 0.317 0.000 1.091 50 Y CB 1.018 39.744 38.460 0.443 0.000 1.182 50 Y HN 0.688 nan 8.280 nan 0.000 0.450 51 N N 4.008 122.504 118.700 -0.341 0.000 2.380 51 N HA 0.183 4.922 4.740 -0.001 0.000 0.255 51 N C 0.629 175.920 175.510 -0.365 0.000 1.158 51 N CA 0.537 53.444 53.050 -0.238 0.000 0.878 51 N CB 0.682 39.090 38.487 -0.131 0.000 1.138 51 N HN 0.989 nan 8.380 nan 0.000 0.509 52 G N 1.689 110.061 108.800 -0.714 0.000 2.371 52 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.299 52 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.299 52 G C 0.237 175.014 174.900 -0.205 0.000 1.014 52 G CA 0.354 45.303 45.100 -0.251 0.000 1.097 52 G HN 0.485 nan 8.290 nan 0.000 0.512 53 N N -0.163 118.293 118.700 -0.407 0.000 2.577 53 N HA 0.204 4.944 4.740 -0.001 0.000 0.285 53 N C 1.109 176.595 175.510 -0.039 0.000 1.658 53 N CA -0.047 52.932 53.050 -0.119 0.000 0.865 53 N CB 0.096 38.526 38.487 -0.094 0.000 1.419 53 N HN 0.193 nan 8.380 nan 0.000 0.495 54 K N -1.325 119.161 120.400 0.144 0.000 3.193 54 K HA -0.142 4.177 4.320 -0.001 0.000 0.294 54 K C -0.803 175.821 176.600 0.039 0.000 1.185 54 K CA 0.706 57.093 56.287 0.167 0.000 0.866 54 K CB -2.281 30.263 32.500 0.074 0.000 1.227 54 K HN 0.199 nan 8.250 nan 0.000 0.467 55 V N 0.823 120.734 119.914 -0.005 0.000 2.638 55 V HA 0.419 4.538 4.120 -0.001 0.000 0.306 55 V C 0.108 176.126 176.094 -0.128 0.000 1.052 55 V CA -1.012 61.176 62.300 -0.185 0.000 0.885 55 V CB 2.550 34.169 31.823 -0.340 0.000 0.999 55 V HN -0.056 nan 8.190 nan 0.000 0.424 56 V N 3.498 123.279 119.914 -0.222 0.000 2.398 56 V HA 0.490 4.610 4.120 -0.001 0.000 0.286 56 V C -1.059 174.962 176.094 -0.122 0.000 1.026 56 V CA -0.579 61.639 62.300 -0.136 0.000 0.868 56 V CB 1.637 33.078 31.823 -0.637 0.000 0.982 56 V HN 0.901 nan 8.190 nan 0.000 0.443 57 W N 3.313 124.685 121.300 0.121 0.000 2.475 57 W HA 0.712 5.371 4.660 -0.001 0.000 0.317 57 W C -0.592 176.160 176.519 0.390 0.000 1.046 57 W CA -0.684 56.828 57.345 0.279 0.000 1.215 57 W CB 1.743 31.337 29.460 0.223 0.000 1.335 57 W HN 0.268 nan 8.180 nan 0.000 0.471 58 V N 4.984 125.289 119.914 0.652 0.000 2.459 58 V HA 0.372 4.491 4.120 -0.001 0.000 0.295 58 V C -0.751 175.435 176.094 0.153 0.000 1.029 58 V CA -1.087 61.444 62.300 0.386 0.000 0.874 58 V CB 1.540 33.600 31.823 0.394 0.000 0.985 58 V HN 0.343 nan 8.190 nan 0.000 0.438 59 L N 6.431 127.505 121.223 -0.248 0.000 2.262 59 L HA 0.492 4.832 4.340 -0.001 0.000 0.288 59 L C 0.120 176.805 176.870 -0.308 0.000 1.035 59 L CA 0.189 54.614 54.840 -0.691 0.000 0.820 59 L CB 0.534 41.864 42.059 -1.216 0.000 1.204 59 L HN 0.538 nan 8.230 nan 0.000 0.424 60 K N 3.507 123.784 120.400 -0.206 0.000 2.118 60 K HA 0.252 4.571 4.320 -0.001 0.000 0.264 60 K C 0.713 177.248 176.600 -0.108 0.000 1.000 60 K CA -0.664 55.568 56.287 -0.092 0.000 0.929 60 K CB 0.823 33.310 32.500 -0.021 0.000 1.021 60 K HN 0.550 nan 8.250 nan 0.000 0.463 61 N N 1.988 120.655 118.700 -0.054 0.000 2.192 61 N HA -0.204 4.535 4.740 -0.001 0.000 0.188 61 N C 1.046 176.536 175.510 -0.033 0.000 1.013 61 N CA 1.439 54.468 53.050 -0.035 0.000 0.863 61 N CB -0.430 38.062 38.487 0.009 0.000 0.990 61 N HN 0.594 nan 8.380 nan 0.000 0.430 62 N N 0.136 118.822 118.700 -0.023 0.000 2.573 62 N HA -0.033 4.707 4.740 -0.001 0.000 0.187 62 N C 1.158 176.642 175.510 -0.044 0.000 1.107 62 N CA 1.126 54.168 53.050 -0.013 0.000 0.918 62 N CB -0.520 37.973 38.487 0.009 0.000 0.966 62 N HN 0.270 nan 8.380 nan 0.000 0.448 63 G N -0.470 108.276 108.800 -0.090 0.000 2.176 63 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.253 63 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.253 63 G C -0.343 174.482 174.900 -0.124 0.000 0.979 63 G CA 0.318 45.343 45.100 -0.125 0.000 0.641 63 G HN 0.835 nan 8.290 nan 0.000 0.530 64 E N -0.490 119.658 120.200 -0.088 0.000 2.231 64 E HA 0.542 4.891 4.350 -0.001 0.000 0.277 64 E C -0.486 176.087 176.600 -0.044 0.000 0.999 64 E CA -1.303 55.094 56.400 -0.003 0.000 0.827 64 E CB 0.955 30.687 29.700 0.053 0.000 1.101 64 E HN 0.310 nan 8.360 nan 0.000 0.393 65 W N 1.837 123.194 121.300 0.096 0.000 2.351 65 W HA 0.226 4.886 4.660 -0.001 0.000 0.311 65 W C 0.077 176.716 176.519 0.201 0.000 1.168 65 W CA -0.356 57.088 57.345 0.165 0.000 1.200 65 W CB 1.438 30.990 29.460 0.154 0.000 1.221 65 W HN 0.533 nan 8.180 nan 0.000 0.519 66 Q N 6.077 126.142 119.800 0.442 0.000 2.341 66 Q HA 0.339 4.678 4.340 -0.001 0.000 0.268 66 Q C -2.358 173.618 176.000 -0.041 0.000 1.013 66 Q CA -2.204 53.684 55.803 0.142 0.000 0.798 66 Q CB 2.025 30.815 28.738 0.087 0.000 1.253 66 Q HN 0.095 nan 8.270 nan 0.000 0.457 67 P HA 0.280 nan 4.420 nan 0.000 0.282 67 P C -1.198 175.490 177.300 -1.022 0.000 1.249 67 P CA -0.209 62.323 63.100 -0.947 0.000 0.806 67 P CB 0.755 31.660 31.700 -1.324 0.000 0.984 68 F N 0.054 119.720 119.950 -0.474 0.000 2.557 68 F HA 0.223 4.750 4.527 -0.001 0.000 0.316 68 F C 0.334 175.990 175.800 -0.241 0.000 1.141 68 F CA -0.628 57.241 58.000 -0.219 0.000 0.922 68 F CB 1.649 40.646 39.000 -0.005 0.000 1.194 68 F HN 0.209 nan 8.300 nan 0.000 0.443 69 D N 2.486 122.871 120.400 -0.025 0.000 2.338 69 D HA 0.335 4.974 4.640 -0.001 0.000 0.255 69 D C 0.413 176.701 176.300 -0.020 0.000 1.237 69 D CA -0.155 53.809 54.000 -0.060 0.000 0.883 69 D CB 1.087 41.852 40.800 -0.059 0.000 1.087 69 D HN 0.375 nan 8.370 nan 0.000 0.485 70 V N 1.856 121.716 119.914 -0.090 0.000 3.121 70 V HA 0.308 4.428 4.120 -0.001 0.000 0.344 70 V C 1.834 177.882 176.094 -0.078 0.000 1.390 70 V CA -0.464 61.751 62.300 -0.142 0.000 1.177 70 V CB -0.077 31.456 31.823 -0.483 0.000 1.163 70 V HN 0.507 nan 8.190 nan 0.000 0.484 71 R N 0.906 121.387 120.500 -0.032 0.000 2.103 71 R HA -0.126 4.213 4.340 -0.001 0.000 0.242 71 R C 0.826 177.135 176.300 0.016 0.000 1.142 71 R CA 2.000 58.102 56.100 0.004 0.000 0.960 71 R CB -0.008 30.293 30.300 0.001 0.000 0.858 71 R HN 0.558 nan 8.270 nan 0.000 0.439 72 D N 0.819 121.223 120.400 0.006 0.000 3.057 72 D HA 0.082 4.722 4.640 -0.001 0.000 0.246 72 D C -0.657 175.654 176.300 0.018 0.000 1.238 72 D CA 0.307 54.314 54.000 0.012 0.000 0.949 72 D CB 0.184 40.986 40.800 0.004 0.000 1.086 72 D HN 0.166 nan 8.370 nan 0.000 0.487 73 R N 1.301 121.825 120.500 0.040 0.000 2.502 73 R HA 0.088 4.428 4.340 -0.001 0.000 0.298 73 R C 1.417 177.775 176.300 0.096 0.000 1.018 73 R CA -0.725 55.418 56.100 0.071 0.000 0.899 73 R CB 1.744 32.110 30.300 0.111 0.000 1.181 73 R HN -0.142 nan 8.270 nan 0.000 0.444 74 K N 2.433 122.861 120.400 0.048 0.000 2.063 74 K HA -0.166 4.154 4.320 -0.001 0.000 0.208 74 K C 1.517 178.118 176.600 0.003 0.000 1.048 74 K CA 2.026 58.326 56.287 0.022 0.000 0.928 74 K CB -0.701 31.796 32.500 -0.005 0.000 0.713 74 K HN 0.552 nan 8.250 nan 0.000 0.442 75 A N 1.159 123.968 122.820 -0.018 0.000 1.971 75 A HA -0.147 4.172 4.320 -0.001 0.000 0.222 75 A C 1.218 178.588 177.584 -0.357 0.000 1.182 75 A CA 1.475 53.410 52.037 -0.170 0.000 0.649 75 A CB -0.868 18.021 19.000 -0.186 0.000 0.818 75 A HN 0.342 nan 8.150 nan 0.000 0.458 76 F N 0.370 120.207 119.950 -0.189 0.000 2.980 76 F HA 0.362 4.889 4.527 -0.001 0.000 0.299 76 F C 0.927 176.675 175.800 -0.088 0.000 1.211 76 F CA 0.136 57.998 58.000 -0.230 0.000 1.328 76 F CB 0.155 38.977 39.000 -0.297 0.000 1.154 76 F HN 0.071 nan 8.300 nan 0.000 0.528 77 S N -0.001 115.706 115.700 0.011 0.000 2.501 77 S HA 0.423 4.893 4.470 -0.001 0.000 0.301 77 S C 1.378 175.999 174.600 0.034 0.000 1.096 77 S CA -0.710 57.517 58.200 0.045 0.000 1.063 77 S CB 0.936 64.151 63.200 0.025 0.000 1.042 77 S HN 0.417 nan 8.310 nan 0.000 0.494 78 L N 3.308 124.569 121.223 0.064 0.000 2.085 78 L HA -0.252 4.088 4.340 -0.001 0.000 0.218 78 L C 2.724 179.624 176.870 0.050 0.000 1.080 78 L CA 2.201 57.081 54.840 0.066 0.000 0.776 78 L CB -1.159 40.938 42.059 0.063 0.000 0.891 78 L HN 0.861 nan 8.230 nan 0.000 0.437 79 S N -0.780 114.941 115.700 0.035 0.000 2.345 79 S HA -0.122 4.348 4.470 -0.001 0.000 0.220 79 S C 2.027 176.659 174.600 0.053 0.000 1.031 79 S CA 0.427 58.647 58.200 0.034 0.000 0.996 79 S CB -0.368 62.837 63.200 0.009 0.000 0.882 79 S HN 0.304 nan 8.310 nan 0.000 0.445 80 R N 1.410 121.920 120.500 0.018 0.000 2.083 80 R HA 0.133 4.473 4.340 -0.001 0.000 0.237 80 R C 1.393 177.713 176.300 0.033 0.000 1.137 80 R CA 0.559 56.666 56.100 0.012 0.000 0.951 80 R CB -1.382 28.871 30.300 -0.078 0.000 0.851 80 R HN 0.446 nan 8.270 nan 0.000 0.434 84 F N 2.628 122.480 119.950 -0.163 0.000 2.095 84 F HA -0.015 4.511 4.527 -0.001 0.000 0.298 84 F C 2.361 178.102 175.800 -0.098 0.000 1.104 84 F CA 2.713 60.615 58.000 -0.162 0.000 1.232 84 F CB -0.927 38.028 39.000 -0.076 0.000 0.987 84 F HN 0.306 nan 8.300 nan 0.000 0.475 85 A N 0.921 123.643 122.820 -0.163 0.000 1.873 85 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 85 A C 2.375 179.826 177.584 -0.222 0.000 1.193 85 A CA 2.199 54.120 52.037 -0.193 0.000 0.629 85 A CB -0.882 18.113 19.000 -0.008 0.000 0.826 85 A HN 0.513 nan 8.150 nan 0.000 0.447 86 R N -1.082 119.322 120.500 -0.160 0.000 2.081 86 R HA -0.139 4.200 4.340 -0.001 0.000 0.235 86 R C 2.240 178.440 176.300 -0.167 0.000 1.131 86 R CA 1.483 57.508 56.100 -0.124 0.000 0.960 86 R CB -0.891 29.373 30.300 -0.061 0.000 0.856 86 R HN 0.624 nan 8.270 nan 0.000 0.436 87 C N -0.128 119.004 119.300 -0.280 0.000 2.403 87 C HA -0.166 4.294 4.460 -0.001 0.000 0.279 87 C C 2.899 177.775 174.990 -0.189 0.000 1.269 87 C CA 0.203 59.066 59.018 -0.257 0.000 1.774 87 C CB -0.933 26.590 27.740 -0.360 0.000 1.993 87 C HN 0.628 nan 8.230 nan 0.000 0.496 88 C N 0.353 119.474 119.300 -0.299 0.000 2.500 88 C HA 0.076 4.536 4.460 -0.001 0.000 0.279 88 C C 3.133 178.090 174.990 -0.054 0.000 1.288 88 C CA 1.111 60.015 59.018 -0.189 0.000 1.710 88 C CB -1.390 26.136 27.740 -0.356 0.000 2.052 88 C HN 0.689 nan 8.230 nan 0.000 0.488 89 A N -0.456 122.309 122.820 -0.092 0.000 1.858 89 A HA -0.186 4.133 4.320 -0.001 0.000 0.216 89 A C 2.322 179.884 177.584 -0.036 0.000 1.190 89 A CA 2.221 54.222 52.037 -0.060 0.000 0.617 89 A CB -1.197 17.769 19.000 -0.056 0.000 0.827 89 A HN 0.482 nan 8.150 nan 0.000 0.443 90 S N -1.554 114.134 115.700 -0.020 0.000 2.419 90 S HA -0.152 4.318 4.470 -0.001 0.000 0.235 90 S C 1.620 176.255 174.600 0.058 0.000 1.019 90 S CA 1.486 59.690 58.200 0.007 0.000 0.982 90 S CB -0.562 62.642 63.200 0.007 0.000 0.789 90 S HN 0.577 nan 8.310 nan 0.000 0.490 91 F N 1.865 121.761 119.950 -0.089 0.000 2.234 91 F HA 0.186 4.713 4.527 -0.001 0.000 0.299 91 F C 1.338 177.100 175.800 -0.063 0.000 1.087 91 F CA 1.056 59.008 58.000 -0.079 0.000 1.340 91 F CB -0.033 38.908 39.000 -0.099 0.000 1.031 91 F HN 0.011 nan 8.300 nan 0.000 0.500 92 K N 1.265 121.458 120.400 -0.344 0.000 2.699 92 K HA 0.073 4.393 4.320 -0.001 0.000 0.210 92 K C 0.055 176.532 176.600 -0.206 0.000 1.076 92 K CA -0.185 55.846 56.287 -0.428 0.000 1.109 92 K CB -0.143 32.127 32.500 -0.384 0.000 0.862 92 K HN 0.293 nan 8.250 nan 0.000 0.470 93 K N 1.589 121.909 120.400 -0.132 0.000 3.156 93 K HA -0.248 4.071 4.320 -0.001 0.000 0.266 93 K C -0.921 175.643 176.600 -0.059 0.000 0.966 93 K CA 1.100 57.343 56.287 -0.072 0.000 0.719 93 K CB -0.614 31.845 32.500 -0.069 0.000 1.333 93 K HN 0.202 nan 8.250 nan 0.000 0.468 94 K N -0.460 119.906 120.400 -0.057 0.000 2.261 94 K HA 0.493 4.812 4.320 -0.001 0.000 0.242 94 K C -0.389 176.193 176.600 -0.029 0.000 1.083 94 K CA -0.658 55.604 56.287 -0.043 0.000 0.880 94 K CB 1.930 34.399 32.500 -0.052 0.000 1.353 94 K HN 0.153 nan 8.250 nan 0.000 0.486 95 T N 0.087 114.628 114.554 -0.021 0.000 2.916 95 T HA 0.586 4.936 4.350 -0.001 0.000 0.305 95 T C -1.731 172.960 174.700 -0.015 0.000 1.119 95 T CA -0.732 61.359 62.100 -0.014 0.000 1.008 95 T CB 0.930 69.798 68.868 0.000 0.000 1.129 95 T HN 0.543 nan 8.240 nan 0.000 0.480 96 I N 3.980 124.537 120.570 -0.022 0.000 2.478 96 I HA 0.622 4.792 4.170 -0.001 0.000 0.287 96 I C -1.425 174.667 176.117 -0.042 0.000 1.042 96 I CA -0.503 60.782 61.300 -0.025 0.000 1.067 96 I CB 1.417 39.401 38.000 -0.028 0.000 1.233 96 I HN 0.965 nan 8.210 nan 0.000 0.431 97 D N 3.797 124.163 120.400 -0.057 0.000 2.781 97 D HA 0.400 5.040 4.640 -0.001 0.000 0.295 97 D C -0.920 175.274 176.300 -0.176 0.000 1.143 97 D CA -0.732 53.180 54.000 -0.147 0.000 1.076 97 D CB 0.770 41.465 40.800 -0.175 0.000 1.444 97 D HN 0.308 nan 8.370 nan 0.000 0.567 98 N N -1.055 117.416 118.700 -0.382 0.000 2.451 98 N HA 0.292 5.031 4.740 -0.001 0.000 0.264 98 N C -1.127 174.284 175.510 -0.166 0.000 1.167 98 N CA -0.134 52.754 53.050 -0.270 0.000 0.898 98 N CB 0.051 38.371 38.487 -0.278 0.000 1.176 98 N HN 0.412 nan 8.380 nan 0.000 0.507 99 Y N -0.426 119.885 120.300 0.018 0.000 2.387 99 Y HA 0.258 4.807 4.550 -0.001 0.000 0.088 99 Y C 1.158 177.065 175.900 0.013 0.000 0.961 99 Y CA -0.856 57.252 58.100 0.015 0.000 1.783 99 Y CB 0.595 39.062 38.460 0.013 0.000 1.102 99 Y HN -0.133 nan 8.280 nan 0.000 0.209 100 E N 0.826 121.177 120.200 0.252 0.000 2.418 100 E HA -0.032 4.318 4.350 -0.001 0.000 0.197 100 E C -0.515 176.134 176.600 0.082 0.000 1.026 100 E CA 0.643 57.117 56.400 0.124 0.000 0.862 100 E CB 0.018 29.776 29.700 0.096 0.000 0.799 100 E HN 0.281 nan 8.360 nan 0.000 0.518 101 N N 0.583 119.328 118.700 0.075 0.000 2.723 101 N HA 0.086 4.825 4.740 -0.001 0.000 0.290 101 N C -2.187 173.334 175.510 0.018 0.000 1.882 101 N CA -0.970 52.102 53.050 0.037 0.000 0.851 101 N CB 1.167 39.670 38.487 0.026 0.000 1.234 101 N HN 0.081 nan 8.380 nan 0.000 0.491 102 P HA 0.111 nan 4.420 nan 0.000 0.235 102 P C 0.239 177.551 177.300 0.019 0.000 1.177 102 P CA 0.484 63.593 63.100 0.015 0.000 0.785 102 P CB 1.115 32.831 31.700 0.026 0.000 0.885 103 I N 0.746 121.328 120.570 0.020 0.000 2.378 103 I HA 0.356 4.526 4.170 -0.001 0.000 0.291 103 I C -0.296 175.829 176.117 0.014 0.000 0.992 103 I CA -1.076 60.236 61.300 0.021 0.000 1.154 103 I CB 1.949 39.961 38.000 0.020 0.000 1.315 103 I HN -0.209 nan 8.210 nan 0.000 0.448 104 L N 5.396 126.628 121.223 0.015 0.000 2.408 104 L HA 0.590 4.930 4.340 -0.001 0.000 0.268 104 L C -0.950 175.922 176.870 0.005 0.000 0.986 104 L CA 0.150 54.992 54.840 0.003 0.000 0.820 104 L CB 2.254 44.309 42.059 -0.007 0.000 1.303 104 L HN 0.493 nan 8.230 nan 0.000 0.411 105 S N 2.801 118.497 115.700 -0.007 0.000 2.596 105 S HA 0.802 5.272 4.470 -0.001 0.000 0.318 105 S C -0.643 173.941 174.600 -0.027 0.000 1.097 105 S CA -0.479 57.716 58.200 -0.008 0.000 1.080 105 S CB 1.451 64.646 63.200 -0.008 0.000 0.991 105 S HN 0.766 nan 8.310 nan 0.000 0.471 106 S N 2.946 118.633 115.700 -0.020 0.000 2.973 106 S HA 0.720 5.189 4.470 -0.001 0.000 0.317 106 S C -1.664 172.942 174.600 0.009 0.000 1.196 106 S CA -0.714 57.468 58.200 -0.030 0.000 0.894 106 S CB 0.891 64.071 63.200 -0.033 0.000 1.292 106 S HN 0.676 nan 8.310 nan 0.000 0.614 107 N N -0.188 118.556 118.700 0.074 0.000 2.416 107 N HA 0.562 5.302 4.740 -0.001 0.000 0.276 107 N C -1.351 174.296 175.510 0.228 0.000 1.261 107 N CA -0.729 52.401 53.050 0.134 0.000 0.790 107 N CB 0.936 39.501 38.487 0.130 0.000 1.554 107 N HN 0.460 nan 8.380 nan 0.000 0.481 108 L N 0.559 121.862 121.223 0.135 0.000 2.479 108 L HA 0.427 4.767 4.340 -0.001 0.000 0.249 108 L C 1.601 178.450 176.870 -0.035 0.000 1.178 108 L CA -0.508 54.366 54.840 0.056 0.000 0.811 108 L CB 0.426 42.522 42.059 0.060 0.000 1.187 108 L HN 0.800 nan 8.230 nan 0.000 0.480 109 A N 0.650 123.342 122.820 -0.214 0.000 1.948 109 A HA -0.188 4.132 4.320 -0.001 0.000 0.220 109 A C 1.551 179.058 177.584 -0.128 0.000 1.177 109 A CA 1.770 53.606 52.037 -0.336 0.000 0.636 109 A CB -0.588 18.234 19.000 -0.297 0.000 0.815 109 A HN 0.863 nan 8.150 nan 0.000 0.449 110 N N -1.065 117.600 118.700 -0.059 0.000 2.398 110 N HA 0.160 4.899 4.740 -0.001 0.000 0.188 110 N C 1.202 176.712 175.510 -0.000 0.000 1.122 110 N CA 1.056 54.089 53.050 -0.028 0.000 0.866 110 N CB 0.626 39.100 38.487 -0.022 0.000 0.970 110 N HN 0.686 nan 8.380 nan 0.000 0.462 111 G N 1.391 110.214 108.800 0.038 0.000 2.349 111 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.213 111 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.213 111 G C -0.064 174.862 174.900 0.044 0.000 1.044 111 G CA -0.186 44.940 45.100 0.044 0.000 0.633 111 G HN 0.419 nan 8.290 nan 0.000 0.506 112 E N 2.449 122.670 120.200 0.034 0.000 2.760 112 E HA 0.029 4.379 4.350 -0.001 0.000 0.268 112 E C 0.252 176.875 176.600 0.038 0.000 0.935 112 E CA 0.390 56.809 56.400 0.031 0.000 0.960 112 E CB 0.332 30.045 29.700 0.023 0.000 0.931 112 E HN 0.679 nan 8.360 nan 0.000 0.483 113 R N 1.441 121.958 120.500 0.029 0.000 2.390 113 R HA 0.395 4.734 4.340 -0.001 0.000 0.291 113 R C -0.342 175.976 176.300 0.030 0.000 1.070 113 R CA -0.570 55.545 56.100 0.025 0.000 1.014 113 R CB 0.963 31.272 30.300 0.016 0.000 1.007 113 R HN 0.341 nan 8.270 nan 0.000 0.466 114 V N 2.357 122.293 119.914 0.036 0.000 2.604 114 V HA 0.241 4.360 4.120 -0.001 0.000 0.305 114 V C -0.575 175.546 176.094 0.045 0.000 1.043 114 V CA -0.948 61.382 62.300 0.049 0.000 0.888 114 V CB 1.776 33.647 31.823 0.080 0.000 0.995 114 V HN 0.615 nan 8.190 nan 0.000 0.429 115 Q N 3.655 123.493 119.800 0.062 0.000 2.333 115 Q HA 0.721 5.061 4.340 -0.001 0.000 0.268 115 Q C -1.427 174.627 176.000 0.091 0.000 1.007 115 Q CA -0.088 55.751 55.803 0.060 0.000 0.810 115 Q CB 1.521 30.292 28.738 0.055 0.000 1.264 115 Q HN 0.748 nan 8.270 nan 0.000 0.452 116 I N 3.459 124.076 120.570 0.079 0.000 2.545 116 I HA 0.631 4.800 4.170 -0.001 0.000 0.292 116 I C -0.899 175.264 176.117 0.077 0.000 1.040 116 I CA -1.301 60.063 61.300 0.106 0.000 1.068 116 I CB 2.238 40.302 38.000 0.108 0.000 1.251 116 I HN 0.291 nan 8.210 nan 0.000 0.424 117 V N 6.340 126.308 119.914 0.090 0.000 2.686 117 V HA 0.538 4.658 4.120 -0.001 0.000 0.306 117 V C -0.233 175.904 176.094 0.071 0.000 1.065 117 V CA -0.485 61.854 62.300 0.065 0.000 0.894 117 V CB 2.221 34.077 31.823 0.053 0.000 1.004 117 V HN 0.503 nan 8.190 nan 0.000 0.424 118 L N 1.580 122.832 121.223 0.049 0.000 2.279 118 L HA 0.654 4.993 4.340 -0.001 0.000 0.262 118 L C 0.550 177.439 176.870 0.032 0.000 1.019 118 L CA -0.738 54.129 54.840 0.044 0.000 0.823 118 L CB 1.922 43.993 42.059 0.021 0.000 1.358 118 L HN 0.632 nan 8.230 nan 0.000 0.432 119 S N 1.083 116.800 115.700 0.029 0.000 2.576 119 S HA 0.145 4.614 4.470 -0.001 0.000 0.272 119 S C -1.651 172.963 174.600 0.023 0.000 1.352 119 S CA -0.775 57.441 58.200 0.027 0.000 1.021 119 S CB 0.540 63.756 63.200 0.028 0.000 0.887 119 S HN 0.547 nan 8.310 nan 0.000 0.542 120 P HA 0.119 nan 4.420 nan 0.000 0.253 120 P C 1.049 178.368 177.300 0.031 0.000 1.260 120 P CA 0.098 63.221 63.100 0.038 0.000 0.800 120 P CB 0.090 31.819 31.700 0.049 0.000 1.162 121 V N 0.432 120.363 119.914 0.029 0.000 2.407 121 V HA -0.072 4.047 4.120 -0.001 0.000 0.245 121 V C 1.850 177.956 176.094 0.020 0.000 1.041 121 V CA 2.117 64.431 62.300 0.024 0.000 1.040 121 V CB -1.151 30.687 31.823 0.025 0.000 0.671 121 V HN 0.335 nan 8.190 nan 0.000 0.455 122 T N -2.747 111.822 114.554 0.025 0.000 2.766 122 T HA 0.181 4.531 4.350 -0.001 0.000 0.295 122 T C 1.229 175.940 174.700 0.017 0.000 1.024 122 T CA 0.369 62.482 62.100 0.022 0.000 1.018 122 T CB 1.483 70.372 68.868 0.034 0.000 1.002 122 T HN -0.056 nan 8.240 nan 0.000 0.532 123 V N 1.625 121.545 119.914 0.010 0.000 2.282 123 V HA -0.092 4.027 4.120 -0.001 0.000 0.249 123 V C 0.969 177.071 176.094 0.015 0.000 1.057 123 V CA 2.773 65.077 62.300 0.007 0.000 1.032 123 V CB -1.244 30.578 31.823 -0.000 0.000 0.645 123 V HN 1.192 nan 8.190 nan 0.000 0.447 124 N N -2.792 115.921 118.700 0.021 0.000 3.316 124 N HA 0.192 4.931 4.740 -0.001 0.000 0.300 124 N C 0.422 175.952 175.510 0.032 0.000 1.567 124 N CA 0.032 53.097 53.050 0.025 0.000 0.821 124 N CB 0.068 38.568 38.487 0.023 0.000 1.748 124 N HN -0.128 nan 8.380 nan 0.000 0.603 125 D N -0.646 119.774 120.400 0.033 0.000 2.123 125 D HA -0.146 4.494 4.640 -0.001 0.000 0.196 125 D C 0.024 176.350 176.300 0.044 0.000 0.992 125 D CA 1.460 55.481 54.000 0.035 0.000 0.833 125 D CB 0.117 40.936 40.800 0.033 0.000 0.954 125 D HN 0.682 nan 8.370 nan 0.000 0.455 126 E N -0.751 119.478 120.200 0.048 0.000 2.423 126 E HA 0.141 4.491 4.350 -0.001 0.000 0.198 126 E C -0.516 176.132 176.600 0.080 0.000 1.038 126 E CA -0.071 56.368 56.400 0.064 0.000 1.011 126 E CB 0.751 30.487 29.700 0.060 0.000 1.118 126 E HN -0.000 nan 8.360 nan 0.000 0.451 127 T N 1.325 115.922 114.554 0.072 0.000 2.786 127 T HA 0.499 4.849 4.350 -0.001 0.000 0.283 127 T C -0.199 174.563 174.700 0.102 0.000 0.992 127 T CA -0.419 61.728 62.100 0.077 0.000 0.954 127 T CB 1.084 69.977 68.868 0.041 0.000 0.934 127 T HN 0.037 nan 8.240 nan 0.000 0.440 128 I N 2.148 122.816 120.570 0.162 0.000 2.447 128 I HA 0.416 4.585 4.170 -0.001 0.000 0.287 128 I C 0.049 176.318 176.117 0.252 0.000 1.023 128 I CA -0.717 60.706 61.300 0.206 0.000 1.083 128 I CB 2.033 40.188 38.000 0.258 0.000 1.245 128 I HN 0.479 nan 8.210 nan 0.000 0.434 129 S N 6.957 122.772 115.700 0.191 0.000 2.489 129 S HA 0.773 5.243 4.470 -0.001 0.000 0.291 129 S C -0.676 174.070 174.600 0.242 0.000 1.151 129 S CA -0.374 57.937 58.200 0.185 0.000 1.082 129 S CB 0.648 63.904 63.200 0.094 0.000 1.019 129 S HN 0.433 nan 8.310 nan 0.000 0.492 130 I N 2.903 123.655 120.570 0.303 0.000 2.607 130 I HA 0.359 4.529 4.170 -0.001 0.000 0.290 130 I C -0.789 175.460 176.117 0.220 0.000 1.129 130 I CA -0.398 61.079 61.300 0.296 0.000 1.042 130 I CB 2.514 40.775 38.000 0.436 0.000 1.242 130 I HN 0.453 nan 8.210 nan 0.000 0.421 131 S N 6.342 122.124 115.700 0.137 0.000 2.571 131 S HA 0.666 5.135 4.470 -0.001 0.000 0.284 131 S C -0.656 173.968 174.600 0.041 0.000 1.128 131 S CA -0.491 57.769 58.200 0.100 0.000 0.970 131 S CB 1.749 65.013 63.200 0.105 0.000 1.039 131 S HN 0.361 nan 8.310 nan 0.000 0.485 132 I N 2.704 123.271 120.570 -0.005 0.000 2.382 132 I HA 0.456 4.626 4.170 -0.001 0.000 0.286 132 I C -0.032 176.090 176.117 0.007 0.000 1.002 132 I CA -0.841 60.437 61.300 -0.036 0.000 1.135 132 I CB 1.298 39.208 38.000 -0.150 0.000 1.288 132 I HN 0.332 nan 8.210 nan 0.000 0.448 133 R N 6.939 127.453 120.500 0.023 0.000 2.419 133 R HA 0.329 4.669 4.340 -0.001 0.000 0.305 133 R C -0.903 175.412 176.300 0.024 0.000 1.242 133 R CA -0.526 55.594 56.100 0.032 0.000 1.105 133 R CB -0.534 29.792 30.300 0.043 0.000 1.116 133 R HN 0.455 nan 8.270 nan 0.000 0.523 134 I N 7.412 127.992 120.570 0.016 0.000 2.581 134 I HA 0.091 4.260 4.170 -0.001 0.000 0.285 134 I C -1.639 174.490 176.117 0.020 0.000 1.129 134 I CA -1.884 59.425 61.300 0.015 0.000 1.397 134 I CB 0.291 38.298 38.000 0.011 0.000 1.399 134 I HN 0.527 nan 8.210 nan 0.000 0.537 135 P HA 0.065 nan 4.420 nan 0.000 0.271 135 P C -0.035 177.278 177.300 0.022 0.000 1.216 135 P CA -0.262 62.858 63.100 0.032 0.000 0.776 135 P CB 1.087 32.810 31.700 0.039 0.000 0.881 136 S N 1.800 117.515 115.700 0.025 0.000 2.626 136 S HA 0.278 4.747 4.470 -0.001 0.000 0.257 136 S C 0.166 174.764 174.600 -0.003 0.000 1.288 136 S CA -0.200 58.007 58.200 0.011 0.000 0.980 136 S CB -0.113 63.104 63.200 0.028 0.000 0.975 136 S HN 0.639 nan 8.310 nan 0.000 0.577 137 K N 0.643 121.022 120.400 -0.035 0.000 2.643 137 K HA 0.130 4.450 4.320 -0.001 0.000 0.203 137 K C -1.597 174.936 176.600 -0.111 0.000 1.626 137 K CA -0.540 55.715 56.287 -0.054 0.000 0.702 137 K CB -0.895 31.587 32.500 -0.029 0.000 1.341 137 K HN 0.404 nan 8.250 nan 0.000 0.411 138 T N 1.012 115.455 114.554 -0.185 0.000 3.566 138 T HA 0.170 4.519 4.350 -0.001 0.000 0.330 138 T C -0.676 173.738 174.700 -0.477 0.000 0.877 138 T CA -0.527 61.386 62.100 -0.312 0.000 1.030 138 T CB 1.561 70.204 68.868 -0.375 0.000 1.033 138 T HN 0.225 nan 8.240 nan 0.000 0.463 139 T N 3.825 118.185 114.554 -0.322 0.000 2.761 139 T HA 0.385 4.734 4.350 -0.001 0.000 0.296 139 T C -0.300 174.253 174.700 -0.245 0.000 0.934 139 T CA -0.120 61.839 62.100 -0.235 0.000 1.091 139 T CB -0.096 68.712 68.868 -0.100 0.000 0.896 139 T HN 0.362 nan 8.240 nan 0.000 0.515 140 Y N 4.160 124.413 120.300 -0.079 0.000 2.352 140 Y HA 0.415 4.965 4.550 -0.001 0.000 0.326 140 Y C -1.776 174.150 175.900 0.044 0.000 1.166 140 Y CA -3.003 55.020 58.100 -0.128 0.000 1.182 140 Y CB 0.344 38.661 38.460 -0.239 0.000 1.216 140 Y HN 0.424 nan 8.280 nan 0.000 0.474 141 P HA -0.029 nan 4.420 nan 0.000 0.275 141 P C 0.559 178.078 177.300 0.365 0.000 1.227 141 P CA 0.097 63.348 63.100 0.252 0.000 0.781 141 P CB 0.980 32.792 31.700 0.187 0.000 0.906 142 H N 3.510 122.782 119.070 0.337 0.000 2.362 142 H HA -0.209 4.347 4.556 -0.001 0.000 0.294 142 H C 1.584 177.171 175.328 0.432 0.000 1.113 142 H CA 2.999 59.334 56.048 0.479 0.000 1.253 142 H CB -0.466 29.626 29.762 0.551 0.000 1.363 142 H HN 0.486 nan 8.280 nan 0.000 0.494 143 S N 0.238 116.194 115.700 0.427 0.000 2.389 143 S HA -0.264 4.205 4.470 -0.001 0.000 0.231 143 S C 2.171 176.878 174.600 0.178 0.000 1.052 143 S CA 1.609 59.986 58.200 0.294 0.000 1.053 143 S CB -1.436 61.910 63.200 0.243 0.000 0.886 143 S HN 0.495 nan 8.310 nan 0.000 0.456 144 F N 1.919 121.883 119.950 0.024 0.000 2.120 144 F HA -0.036 4.490 4.527 -0.001 0.000 0.300 144 F C 1.869 177.560 175.800 -0.182 0.000 1.095 144 F CA 1.089 59.027 58.000 -0.103 0.000 1.249 144 F CB -0.734 38.154 39.000 -0.187 0.000 0.995 144 F HN 0.189 nan 8.300 nan 0.000 0.480 145 F N 0.891 120.733 119.950 -0.180 0.000 2.154 145 F HA -0.231 4.296 4.527 -0.000 0.000 0.301 145 F C 2.384 178.097 175.800 -0.145 0.000 1.087 145 F CA 1.894 59.710 58.000 -0.307 0.000 1.274 145 F CB -0.454 38.290 39.000 -0.427 0.000 1.009 145 F HN 0.075 nan 8.300 nan 0.000 0.485 146 E N -0.109 120.159 120.200 0.113 0.000 2.046 146 E HA -0.195 4.155 4.350 -0.001 0.000 0.190 146 E C 2.003 178.615 176.600 0.021 0.000 0.982 146 E CA 1.259 57.754 56.400 0.158 0.000 0.800 146 E CB -0.244 29.527 29.700 0.118 0.000 0.756 146 E HN 0.478 nan 8.360 nan 0.000 0.449 147 E N 0.657 120.808 120.200 -0.082 0.000 2.160 147 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 147 E C 2.002 178.465 176.600 -0.228 0.000 0.991 147 E CA 0.804 57.123 56.400 -0.136 0.000 0.810 147 E CB 0.078 29.695 29.700 -0.138 0.000 0.742 147 E HN 0.162 nan 8.360 nan 0.000 0.466 148 Q N -0.835 118.730 119.800 -0.391 0.000 2.432 148 Q HA 0.030 4.369 4.340 -0.001 0.000 0.205 148 Q C 1.134 177.051 176.000 -0.139 0.000 0.945 148 Q CA 0.908 56.489 55.803 -0.370 0.000 0.924 148 Q CB 0.900 29.263 28.738 -0.625 0.000 1.016 148 Q HN 0.408 nan 8.270 nan 0.000 0.503 149 G N 1.024 109.804 108.800 -0.033 0.000 2.171 149 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.238 149 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.238 149 G C 0.327 175.251 174.900 0.041 0.000 1.039 149 G CA 0.295 45.410 45.100 0.025 0.000 0.759 149 G HN 0.402 nan 8.290 nan 0.000 0.501 150 F N 0.391 120.301 119.950 -0.067 0.000 2.120 150 F HA -0.032 4.494 4.527 -0.001 0.000 0.300 150 F C 2.034 177.620 175.800 -0.357 0.000 1.095 150 F CA 2.128 59.983 58.000 -0.242 0.000 1.249 150 F CB 0.004 38.796 39.000 -0.346 0.000 0.995 150 F HN 0.302 nan 8.300 nan 0.000 0.480 151 Y N -0.241 120.064 120.300 0.008 0.000 2.495 151 Y HA 0.155 4.704 4.550 -0.001 0.000 0.293 151 Y C 1.570 177.411 175.900 -0.098 0.000 1.186 151 Y CA -0.298 57.749 58.100 -0.087 0.000 1.266 151 Y CB -1.242 37.206 38.460 -0.019 0.000 1.101 151 Y HN 0.037 nan 8.280 nan 0.000 0.517 152 N N 0.391 119.097 118.700 0.010 0.000 2.188 152 N HA -0.088 4.651 4.740 -0.001 0.000 0.184 152 N C 1.567 177.051 175.510 -0.044 0.000 1.018 152 N CA 1.063 54.107 53.050 -0.010 0.000 0.858 152 N CB -0.283 38.187 38.487 -0.028 0.000 0.989 152 N HN 0.381 nan 8.380 nan 0.000 0.426 153 L N 0.568 121.733 121.223 -0.095 0.000 2.549 153 L HA 0.021 4.360 4.340 -0.001 0.000 0.229 153 L C 0.243 177.080 176.870 -0.055 0.000 1.158 153 L CA 0.249 55.037 54.840 -0.088 0.000 0.842 153 L CB -0.398 41.584 42.059 -0.128 0.000 0.952 153 L HN 0.062 nan 8.230 nan 0.000 0.452 154 L N 0.315 121.516 121.223 -0.037 0.000 2.350 154 L HA 0.095 4.435 4.340 -0.001 0.000 0.275 154 L C 0.969 177.846 176.870 0.012 0.000 1.099 154 L CA -0.606 54.235 54.840 0.001 0.000 0.808 154 L CB 0.720 42.796 42.059 0.028 0.000 1.149 154 L HN 0.072 nan 8.230 nan 0.000 0.442 155 D N 0.119 120.531 120.400 0.020 0.000 2.347 155 D HA -0.128 4.512 4.640 -0.001 0.000 0.213 155 D C 0.682 176.995 176.300 0.021 0.000 0.985 155 D CA 0.491 54.501 54.000 0.017 0.000 0.879 155 D CB -0.286 40.526 40.800 0.020 0.000 0.919 155 D HN 0.723 nan 8.370 nan 0.000 0.526 156 N N -0.193 118.524 118.700 0.030 0.000 2.480 156 N HA 0.107 4.847 4.740 -0.001 0.000 0.281 156 N C 1.079 176.588 175.510 -0.002 0.000 1.381 156 N CA -0.609 52.455 53.050 0.023 0.000 0.903 156 N CB 0.745 39.262 38.487 0.050 0.000 1.274 156 N HN -0.120 nan 8.380 nan 0.000 0.505 157 K N 1.907 122.307 120.400 0.001 0.000 2.056 157 K HA -0.291 4.028 4.320 -0.001 0.000 0.225 157 K C 1.183 177.722 176.600 -0.101 0.000 1.053 157 K CA 2.242 58.522 56.287 -0.011 0.000 0.966 157 K CB -0.066 32.438 32.500 0.006 0.000 0.735 157 K HN 0.387 nan 8.250 nan 0.000 0.455 158 E N -0.172 119.977 120.200 -0.084 0.000 2.347 158 E HA -0.190 4.160 4.350 -0.001 0.000 0.196 158 E C 2.117 178.652 176.600 -0.109 0.000 1.008 158 E CA 0.628 56.962 56.400 -0.111 0.000 0.852 158 E CB 0.091 29.750 29.700 -0.068 0.000 0.783 158 E HN 0.483 nan 8.360 nan 0.000 0.505 159 Q N 0.857 120.613 119.800 -0.074 0.000 2.008 159 Q HA -0.086 4.254 4.340 -0.001 0.000 0.196 159 Q C 2.233 178.194 176.000 -0.066 0.000 0.973 159 Q CA 1.084 56.864 55.803 -0.039 0.000 0.826 159 Q CB -0.096 28.651 28.738 0.015 0.000 0.894 159 Q HN 0.198 nan 8.270 nan 0.000 0.439 160 A N 1.438 124.182 122.820 -0.128 0.000 1.873 160 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 160 A C 2.059 179.374 177.584 -0.449 0.000 1.193 160 A CA 1.690 53.479 52.037 -0.413 0.000 0.629 160 A CB -1.000 17.532 19.000 -0.780 0.000 0.826 160 A HN 0.535 nan 8.150 nan 0.000 0.447 161 I N 0.109 120.401 120.570 -0.465 0.000 2.248 161 I HA -0.289 3.881 4.170 -0.001 0.000 0.248 161 I C 2.544 178.445 176.117 -0.361 0.000 1.107 161 I CA 1.727 62.701 61.300 -0.544 0.000 1.373 161 I CB -0.336 37.307 38.000 -0.595 0.000 1.055 161 I HN 0.277 nan 8.210 nan 0.000 0.418 162 S N 0.556 116.115 115.700 -0.234 0.000 2.406 162 S HA -0.013 4.456 4.470 -0.001 0.000 0.228 162 S C 2.243 176.774 174.600 -0.116 0.000 1.020 162 S CA 0.949 59.053 58.200 -0.159 0.000 0.965 162 S CB -0.204 62.940 63.200 -0.093 0.000 0.798 162 S HN 0.530 nan 8.310 nan 0.000 0.488 163 A N 2.257 125.045 122.820 -0.053 0.000 1.858 163 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 163 A C 2.056 179.679 177.584 0.065 0.000 1.190 163 A CA 1.103 53.187 52.037 0.079 0.000 0.617 163 A CB -0.699 18.496 19.000 0.325 0.000 0.827 163 A HN 0.367 nan 8.150 nan 0.000 0.443 164 I N 0.171 120.755 120.570 0.024 0.000 2.127 164 I HA -0.245 3.925 4.170 -0.001 0.000 0.241 164 I C 2.349 178.280 176.117 -0.310 0.000 1.075 164 I CA 1.906 63.183 61.300 -0.040 0.000 1.334 164 I CB -1.070 36.887 38.000 -0.072 0.000 1.040 164 I HN 0.399 nan 8.210 nan 0.000 0.405 165 K N 0.144 120.205 120.400 -0.566 0.000 2.009 165 K HA -0.196 4.124 4.320 -0.001 0.000 0.210 165 K C 1.733 178.222 176.600 -0.186 0.000 1.049 165 K CA 1.632 57.502 56.287 -0.695 0.000 0.929 165 K CB -0.185 31.942 32.500 -0.621 0.000 0.714 165 K HN 0.342 nan 8.250 nan 0.000 0.440 166 D N -0.177 120.155 120.400 -0.113 0.000 2.194 166 D HA -0.051 4.589 4.640 -0.001 0.000 0.204 166 D C 1.968 178.267 176.300 -0.002 0.000 0.964 166 D CA 0.997 54.981 54.000 -0.027 0.000 0.846 166 D CB -0.071 40.715 40.800 -0.022 0.000 0.962 166 D HN 0.336 nan 8.370 nan 0.000 0.490 167 G N 1.371 110.169 108.800 -0.003 0.000 2.434 167 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.214 167 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.214 167 G C 1.779 176.697 174.900 0.030 0.000 1.202 167 G CA 0.156 45.268 45.100 0.020 0.000 0.788 167 G HN 0.225 nan 8.290 nan 0.000 0.539 168 I N 1.571 122.162 120.570 0.035 0.000 2.335 168 I HA -0.227 3.943 4.170 -0.001 0.000 0.251 168 I C 3.166 179.336 176.117 0.088 0.000 1.129 168 I CA 0.919 62.260 61.300 0.068 0.000 1.402 168 I CB -0.088 37.965 38.000 0.087 0.000 1.069 168 I HN 0.268 nan 8.210 nan 0.000 0.424 169 A N 0.654 123.527 122.820 0.089 0.000 1.968 169 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 169 A C 2.163 179.781 177.584 0.057 0.000 1.169 169 A CA 0.948 53.039 52.037 0.091 0.000 0.638 169 A CB -0.328 18.728 19.000 0.094 0.000 0.812 169 A HN 0.294 nan 8.150 nan 0.000 0.446 170 I N -0.926 119.668 120.570 0.040 0.000 2.617 170 I HA 0.032 4.202 4.170 -0.001 0.000 0.256 170 I C 1.500 177.628 176.117 0.019 0.000 1.167 170 I CA 1.578 62.893 61.300 0.024 0.000 1.469 170 I CB -1.492 36.517 38.000 0.014 0.000 1.098 170 I HN 0.517 nan 8.210 nan 0.000 0.436 171 G N 2.380 111.194 108.800 0.023 0.000 2.754 171 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.215 171 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.215 171 G C -0.031 174.863 174.900 -0.011 0.000 1.121 171 G CA -0.524 44.582 45.100 0.010 0.000 0.954 171 G HN 0.279 nan 8.290 nan 0.000 0.511 172 K N -0.130 120.274 120.400 0.006 0.000 2.106 172 K HA 0.443 4.762 4.320 -0.001 0.000 0.246 172 K C -0.164 176.445 176.600 0.014 0.000 0.987 172 K CA -1.047 55.240 56.287 0.001 0.000 0.904 172 K CB 0.781 33.287 32.500 0.010 0.000 1.071 172 K HN 0.142 nan 8.250 nan 0.000 0.453 173 N N 1.765 120.476 118.700 0.018 0.000 2.437 173 N HA 0.134 4.874 4.740 -0.001 0.000 0.243 173 N C -0.927 174.640 175.510 0.096 0.000 1.041 173 N CA -0.176 52.908 53.050 0.056 0.000 0.940 173 N CB 1.281 39.794 38.487 0.043 0.000 1.133 173 N HN 0.288 nan 8.380 nan 0.000 0.506 174 V N 3.284 123.267 119.914 0.116 0.000 2.769 174 V HA 0.667 4.787 4.120 -0.001 0.000 0.312 174 V C -0.602 175.581 176.094 0.148 0.000 1.058 174 V CA -0.672 61.700 62.300 0.120 0.000 0.952 174 V CB 1.643 33.541 31.823 0.125 0.000 1.019 174 V HN 0.466 nan 8.190 nan 0.000 0.445 175 I N 5.097 125.742 120.570 0.124 0.000 2.533 175 I HA 0.518 4.688 4.170 -0.001 0.000 0.290 175 I C -1.093 175.074 176.117 0.084 0.000 1.056 175 I CA -0.841 60.516 61.300 0.094 0.000 1.057 175 I CB 2.353 40.386 38.000 0.054 0.000 1.240 175 I HN 0.422 nan 8.210 nan 0.000 0.423 176 V N 5.197 125.157 119.914 0.077 0.000 2.409 176 V HA 0.505 4.625 4.120 -0.001 0.000 0.291 176 V C -0.091 175.993 176.094 -0.017 0.000 1.020 176 V CA -0.554 61.792 62.300 0.076 0.000 0.848 176 V CB 1.309 33.239 31.823 0.178 0.000 0.990 176 V HN 0.973 nan 8.190 nan 0.000 0.430 177 C N 1.997 121.246 119.300 -0.085 0.000 2.973 177 C HA 1.127 5.587 4.460 -0.001 0.000 0.329 177 C C 0.442 175.211 174.990 -0.369 0.000 1.327 177 C CA -0.224 58.700 59.018 -0.158 0.000 1.632 177 C CB 1.144 28.842 27.740 -0.070 0.000 2.098 177 C HN 1.468 nan 8.230 nan 0.000 0.469 178 G N -0.786 107.804 108.800 -0.350 0.000 2.343 178 G HA2 0.566 4.525 3.960 -0.001 0.000 0.289 178 G HA3 0.566 4.525 3.960 -0.001 0.000 0.289 178 G C -0.480 174.283 174.900 -0.229 0.000 1.295 178 G CA 0.019 44.858 45.100 -0.435 0.000 0.869 178 G HN 1.588 nan 8.290 nan 0.000 0.522 179 G N -1.259 107.473 108.800 -0.113 0.000 2.588 179 G HA2 0.513 4.473 3.960 -0.001 0.000 0.281 179 G HA3 0.513 4.473 3.960 -0.001 0.000 0.281 179 G C 0.156 174.994 174.900 -0.103 0.000 1.236 179 G CA 0.367 45.451 45.100 -0.027 0.000 0.969 179 G HN 0.846 nan 8.290 nan 0.000 0.504 180 T N 0.271 114.861 114.554 0.061 0.000 2.784 180 T HA 0.424 4.773 4.350 -0.001 0.000 0.291 180 T C 1.154 175.876 174.700 0.036 0.000 0.942 180 T CA 1.571 63.727 62.100 0.094 0.000 1.161 180 T CB 0.273 69.273 68.868 0.220 0.000 0.885 180 T HN 1.758 nan 8.240 nan 0.000 0.534 181 G N 2.750 111.553 108.800 0.004 0.000 2.165 181 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.226 181 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.226 181 G C 0.774 175.671 174.900 -0.005 0.000 1.035 181 G CA 0.248 45.350 45.100 0.004 0.000 0.744 181 G HN 0.911 nan 8.290 nan 0.000 0.501 182 S N -1.108 114.576 115.700 -0.026 0.000 2.556 182 S HA 0.462 4.932 4.470 -0.001 0.000 0.216 182 S C 1.976 176.599 174.600 0.037 0.000 0.970 182 S CA 1.088 59.273 58.200 -0.025 0.000 0.912 182 S CB 0.696 63.839 63.200 -0.094 0.000 0.790 182 S HN 2.306 nan 8.310 nan 0.000 0.504 183 G N 1.913 110.753 108.800 0.066 0.000 2.141 183 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.231 183 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.231 183 G C 0.740 175.738 174.900 0.163 0.000 0.984 183 G CA 0.327 45.524 45.100 0.161 0.000 0.660 183 G HN 0.473 nan 8.290 nan 0.000 0.525 184 K N -0.370 120.068 120.400 0.062 0.000 2.015 184 K HA -0.184 4.135 4.320 -0.001 0.000 0.220 184 K C 2.531 179.201 176.600 0.117 0.000 1.055 184 K CA 2.217 58.535 56.287 0.053 0.000 0.951 184 K CB -0.578 31.896 32.500 -0.042 0.000 0.725 184 K HN 0.362 nan 8.250 nan 0.000 0.449 185 T N 0.921 115.528 114.554 0.089 0.000 2.746 185 T HA -0.126 4.224 4.350 -0.001 0.000 0.267 185 T C 1.985 176.763 174.700 0.130 0.000 1.039 185 T CA 1.925 64.077 62.100 0.087 0.000 1.142 185 T CB -0.474 68.433 68.868 0.065 0.000 0.866 185 T HN 0.342 nan 8.240 nan 0.000 0.444 186 T N 1.051 115.720 114.554 0.193 0.000 2.699 186 T HA -0.175 4.175 4.350 -0.001 0.000 0.268 186 T C 1.616 176.558 174.700 0.402 0.000 1.036 186 T CA 1.539 63.815 62.100 0.293 0.000 1.147 186 T CB -0.537 68.578 68.868 0.412 0.000 0.862 186 T HN 0.485 nan 8.240 nan 0.000 0.446 187 Y N 2.526 122.945 120.300 0.199 0.000 2.163 187 Y HA -0.054 4.496 4.550 -0.001 0.000 0.288 187 Y C 2.082 177.962 175.900 -0.034 0.000 1.136 187 Y CA 0.875 58.923 58.100 -0.086 0.000 1.147 187 Y CB -0.552 37.627 38.460 -0.470 0.000 0.987 187 Y HN 0.324 nan 8.280 nan 0.000 0.509 188 I N -1.310 119.226 120.570 -0.058 0.000 2.454 188 I HA -0.218 3.952 4.170 -0.001 0.000 0.254 188 I C 2.012 178.070 176.117 -0.098 0.000 1.156 188 I CA 1.500 62.722 61.300 -0.130 0.000 1.433 188 I CB -0.597 37.401 38.000 -0.002 0.000 1.082 188 I HN 0.030 nan 8.210 nan 0.000 0.432 189 K N 1.759 122.143 120.400 -0.026 0.000 2.057 189 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 189 K C 2.475 179.093 176.600 0.031 0.000 1.050 189 K CA 1.883 58.158 56.287 -0.020 0.000 0.935 189 K CB -0.242 32.258 32.500 0.001 0.000 0.715 189 K HN 0.557 nan 8.250 nan 0.000 0.439 190 S N 1.351 117.106 115.700 0.092 0.000 2.406 190 S HA -0.054 4.415 4.470 -0.001 0.000 0.228 190 S C 1.294 175.998 174.600 0.172 0.000 1.020 190 S CA 0.194 58.513 58.200 0.198 0.000 0.965 190 S CB -0.807 62.658 63.200 0.442 0.000 0.798 190 S HN 0.362 nan 8.310 nan 0.000 0.488 194 F N 2.136 122.018 119.950 -0.112 0.000 2.664 194 F HA 0.104 4.631 4.527 -0.000 0.000 0.297 194 F C 0.977 176.774 175.800 -0.004 0.000 1.164 194 F CA 0.640 58.594 58.000 -0.078 0.000 1.472 194 F CB -0.238 38.704 39.000 -0.096 0.000 1.108 194 F HN -0.050 nan 8.300 nan 0.000 0.596 195 I N 2.092 122.754 120.570 0.153 0.000 2.325 195 I HA 0.206 4.376 4.170 -0.001 0.000 0.291 195 I C -2.100 174.173 176.117 0.260 0.000 1.019 195 I CA -2.236 59.191 61.300 0.212 0.000 1.302 195 I CB 0.637 38.769 38.000 0.220 0.000 1.401 195 I HN -0.323 nan 8.210 nan 0.000 0.485 196 P HA -0.151 nan 4.420 nan 0.000 0.261 196 P C 0.397 177.819 177.300 0.203 0.000 1.158 196 P CA 0.403 63.576 63.100 0.123 0.000 0.758 196 P CB 0.409 32.167 31.700 0.097 0.000 0.763 197 K N 3.109 123.555 120.400 0.077 0.000 2.442 197 K HA -0.169 4.151 4.320 -0.001 0.000 0.198 197 K C 0.766 177.477 176.600 0.184 0.000 1.042 197 K CA 1.542 57.864 56.287 0.058 0.000 0.958 197 K CB -0.109 32.352 32.500 -0.065 0.000 0.766 197 K HN 0.237 nan 8.250 nan 0.000 0.474 198 E N 1.352 121.638 120.200 0.143 0.000 2.358 198 E HA 0.000 4.350 4.350 -0.001 0.000 0.195 198 E C -0.189 176.494 176.600 0.138 0.000 1.010 198 E CA 0.370 56.841 56.400 0.118 0.000 0.856 198 E CB 0.081 29.827 29.700 0.076 0.000 0.795 198 E HN 0.340 nan 8.360 nan 0.000 0.504 199 E N 1.347 121.653 120.200 0.178 0.000 2.415 199 E HA -0.024 4.326 4.350 -0.001 0.000 0.262 199 E C 0.105 176.777 176.600 0.120 0.000 1.038 199 E CA 0.121 56.598 56.400 0.129 0.000 0.921 199 E CB 0.607 30.370 29.700 0.104 0.000 0.950 199 E HN 0.066 nan 8.360 nan 0.000 0.438 200 R N 3.298 123.846 120.500 0.080 0.000 2.198 200 R HA 0.311 4.651 4.340 -0.001 0.000 0.339 200 R C -0.462 175.878 176.300 0.066 0.000 1.020 200 R CA -0.310 55.836 56.100 0.078 0.000 0.864 200 R CB 0.077 30.407 30.300 0.051 0.000 1.105 200 R HN 0.423 nan 8.270 nan 0.000 0.463 201 I N 5.849 126.475 120.570 0.094 0.000 2.437 201 I HA 0.380 4.550 4.170 -0.001 0.000 0.298 201 I C -0.016 176.203 176.117 0.170 0.000 0.984 201 I CA -0.877 60.480 61.300 0.095 0.000 1.214 201 I CB 1.832 39.852 38.000 0.034 0.000 1.365 201 I HN 0.507 nan 8.210 nan 0.000 0.469 202 I N 4.570 125.217 120.570 0.129 0.000 2.512 202 I HA 0.229 4.399 4.170 -0.001 0.000 0.287 202 I C -0.152 176.032 176.117 0.112 0.000 1.069 202 I CA -0.273 61.100 61.300 0.122 0.000 1.056 202 I CB 2.128 40.159 38.000 0.051 0.000 1.229 202 I HN 0.637 nan 8.210 nan 0.000 0.429 203 S N 6.697 122.484 115.700 0.146 0.000 2.690 203 S HA 0.795 5.264 4.470 -0.001 0.000 0.291 203 S C -0.520 174.060 174.600 -0.034 0.000 1.138 203 S CA -0.694 57.550 58.200 0.072 0.000 1.013 203 S CB 2.195 65.469 63.200 0.123 0.000 1.053 203 S HN 0.499 nan 8.310 nan 0.000 0.539 204 I N 1.731 122.265 120.570 -0.060 0.000 2.595 204 I HA 0.316 4.485 4.170 -0.001 0.000 0.276 204 I C -0.442 175.667 176.117 -0.012 0.000 1.109 204 I CA -0.244 61.004 61.300 -0.086 0.000 1.084 204 I CB 1.045 39.005 38.000 -0.067 0.000 1.206 204 I HN 0.881 nan 8.210 nan 0.000 0.486 205 E N 4.440 124.601 120.200 -0.066 0.000 2.378 205 E HA 0.354 4.703 4.350 -0.001 0.000 0.265 205 E C -0.719 176.097 176.600 0.360 0.000 0.932 205 E CA -0.729 55.772 56.400 0.169 0.000 0.795 205 E CB 2.243 32.004 29.700 0.101 0.000 1.296 205 E HN 0.467 nan 8.360 nan 0.000 0.438 206 D N 0.225 120.786 120.400 0.267 0.000 2.398 206 D HA 0.060 4.700 4.640 -0.001 0.000 0.210 206 D C -0.460 175.935 176.300 0.158 0.000 1.094 206 D CA -0.015 53.956 54.000 -0.049 0.000 0.839 206 D CB 0.573 40.946 40.800 -0.713 0.000 0.963 206 D HN 0.272 nan 8.370 nan 0.000 0.506 207 T N 0.691 115.434 114.554 0.314 0.000 3.483 207 T HA 0.071 4.421 4.350 -0.001 0.000 0.329 207 T C -0.927 173.990 174.700 0.362 0.000 1.014 207 T CA -0.717 61.522 62.100 0.231 0.000 1.056 207 T CB 2.226 71.157 68.868 0.105 0.000 1.090 207 T HN 0.068 nan 8.240 nan 0.000 0.460 208 E N 2.730 123.174 120.200 0.406 0.000 2.481 208 E HA -0.028 4.322 4.350 -0.001 0.000 0.240 208 E C 0.525 177.260 176.600 0.225 0.000 1.193 208 E CA 0.774 57.445 56.400 0.452 0.000 0.955 208 E CB 0.280 30.123 29.700 0.239 0.000 1.006 208 E HN 0.659 nan 8.360 nan 0.000 0.483 209 E N 3.434 123.745 120.200 0.185 0.000 2.399 209 E HA 0.157 4.507 4.350 -0.001 0.000 0.206 209 E C 0.186 176.801 176.600 0.026 0.000 0.812 209 E CA -0.302 56.149 56.400 0.086 0.000 1.138 209 E CB 0.364 30.107 29.700 0.072 0.000 1.140 209 E HN 0.478 nan 8.360 nan 0.000 0.536 210 I N 2.254 122.820 120.570 -0.007 0.000 2.648 210 I HA 0.016 4.186 4.170 -0.001 0.000 0.284 210 I C -0.290 175.656 176.117 -0.286 0.000 1.153 210 I CA -0.024 61.164 61.300 -0.187 0.000 1.426 210 I CB 0.768 38.593 38.000 -0.291 0.000 1.381 210 I HN -0.161 nan 8.210 nan 0.000 0.571 211 V N 6.892 126.570 119.914 -0.393 0.000 2.680 211 V HA 0.344 4.464 4.120 -0.001 0.000 0.309 211 V C -0.680 175.106 176.094 -0.512 0.000 1.052 211 V CA -0.562 61.559 62.300 -0.297 0.000 0.908 211 V CB 1.850 33.610 31.823 -0.104 0.000 1.001 211 V HN 0.358 nan 8.190 nan 0.000 0.431 212 F N 3.653 123.472 119.950 -0.218 0.000 2.359 212 F HA 0.477 5.004 4.527 -0.001 0.000 0.355 212 F C 1.239 176.951 175.800 -0.147 0.000 1.132 212 F CA -0.645 57.208 58.000 -0.246 0.000 1.246 212 F CB 0.443 39.003 39.000 -0.735 0.000 1.569 212 F HN 0.393 nan 8.300 nan 0.000 0.561 213 K N 0.080 120.418 120.400 -0.103 0.000 2.314 213 K HA 0.026 4.346 4.320 -0.001 0.000 0.198 213 K C 0.921 177.264 176.600 -0.429 0.000 1.045 213 K CA 0.682 56.795 56.287 -0.290 0.000 0.988 213 K CB 0.176 32.385 32.500 -0.485 0.000 0.783 213 K HN 0.593 nan 8.250 nan 0.000 0.484 214 H N -0.951 118.085 119.070 -0.058 0.000 2.827 214 H HA 0.152 4.708 4.556 -0.001 0.000 0.269 214 H C -0.124 174.946 175.328 -0.430 0.000 1.031 214 H CA 0.196 56.077 56.048 -0.278 0.000 1.202 214 H CB 0.548 30.042 29.762 -0.446 0.000 1.511 214 H HN 0.146 nan 8.280 nan 0.000 0.517 215 H N -0.438 118.750 119.070 0.197 0.000 2.690 215 H HA 0.315 4.871 4.556 -0.001 0.000 0.368 215 H C 0.593 176.102 175.328 0.302 0.000 1.150 215 H CA -0.576 55.608 56.048 0.226 0.000 1.174 215 H CB 2.282 32.194 29.762 0.251 0.000 1.684 215 H HN -0.122 nan 8.280 nan 0.000 0.538 216 K N 0.566 121.177 120.400 0.351 0.000 2.313 216 K HA 0.051 4.371 4.320 -0.001 0.000 0.197 216 K C 0.341 177.039 176.600 0.162 0.000 1.061 216 K CA 0.044 56.487 56.287 0.259 0.000 0.980 216 K CB 0.496 33.070 32.500 0.123 0.000 0.888 216 K HN 0.285 nan 8.250 nan 0.000 0.502 217 N N 1.374 120.180 118.700 0.176 0.000 2.482 217 N HA 0.038 4.778 4.740 -0.001 0.000 0.242 217 N C -1.422 174.166 175.510 0.130 0.000 1.100 217 N CA -0.051 53.035 53.050 0.058 0.000 0.946 217 N CB -0.044 38.487 38.487 0.072 0.000 1.227 217 N HN 0.088 nan 8.380 nan 0.000 0.508 218 Y N -0.740 119.517 120.300 -0.071 0.000 2.750 218 Y HA 0.635 5.184 4.550 -0.001 0.000 0.335 218 Y C -1.462 174.317 175.900 -0.201 0.000 1.252 218 Y CA -1.018 57.005 58.100 -0.130 0.000 1.064 218 Y CB 0.747 39.083 38.460 -0.207 0.000 1.321 218 Y HN 0.068 nan 8.280 nan 0.000 0.451 219 T N 1.894 116.494 114.554 0.077 0.000 3.105 219 T HA 0.318 4.667 4.350 -0.001 0.000 0.321 219 T C -1.595 173.161 174.700 0.094 0.000 1.135 219 T CA -0.932 61.164 62.100 -0.007 0.000 1.053 219 T CB 1.689 70.537 68.868 -0.034 0.000 1.133 219 T HN 0.635 nan 8.240 nan 0.000 0.463 220 Q N 2.632 122.491 119.800 0.099 0.000 2.278 220 Q HA 0.636 4.976 4.340 -0.001 0.000 0.257 220 Q C -0.757 175.224 176.000 -0.032 0.000 0.928 220 Q CA -0.511 55.336 55.803 0.072 0.000 0.932 220 Q CB 1.594 30.502 28.738 0.283 0.000 1.221 220 Q HN 0.472 nan 8.270 nan 0.000 0.434 221 L N 3.253 124.334 121.223 -0.236 0.000 2.334 221 L HA 0.614 4.954 4.340 -0.001 0.000 0.276 221 L C -0.968 175.665 176.870 -0.394 0.000 1.014 221 L CA -0.739 54.023 54.840 -0.129 0.000 0.815 221 L CB 0.960 42.998 42.059 -0.035 0.000 1.268 221 L HN 0.569 nan 8.230 nan 0.000 0.428 222 F N 2.179 122.238 119.950 0.182 0.000 2.565 222 F HA 0.547 5.073 4.527 -0.000 0.000 0.313 222 F C -0.026 175.937 175.800 0.273 0.000 1.091 222 F CA -0.747 57.387 58.000 0.223 0.000 0.915 222 F CB 1.861 40.933 39.000 0.121 0.000 1.208 222 F HN 0.228 nan 8.300 nan 0.000 0.453 223 F N 0.007 120.078 119.950 0.203 0.000 2.631 223 F HA 1.038 5.565 4.527 -0.000 0.000 0.350 223 F C -0.106 175.757 175.800 0.105 0.000 1.080 223 F CA -2.208 55.865 58.000 0.123 0.000 1.026 223 F CB 1.322 40.368 39.000 0.076 0.000 1.347 223 F HN 0.778 nan 8.300 nan 0.000 0.501 224 G N -0.981 107.833 108.800 0.023 0.000 2.312 224 G HA2 0.552 4.512 3.960 -0.001 0.000 0.347 224 G HA3 0.552 4.512 3.960 -0.001 0.000 0.347 224 G C -0.370 174.522 174.900 -0.014 0.000 1.564 224 G CA -0.017 45.012 45.100 -0.119 0.000 0.981 224 G HN 2.454 nan 8.290 nan 0.000 0.678 225 G N 0.987 109.767 108.800 -0.034 0.000 2.523 225 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.271 225 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.271 225 G C 1.160 176.072 174.900 0.021 0.000 1.146 225 G CA 0.909 45.994 45.100 -0.025 0.000 0.961 225 G HN 1.468 nan 8.290 nan 0.000 0.549 226 N N 0.690 119.404 118.700 0.023 0.000 2.463 226 N HA 0.049 4.788 4.740 -0.001 0.000 0.181 226 N C 0.514 176.065 175.510 0.067 0.000 1.078 226 N CA 0.592 53.665 53.050 0.039 0.000 0.902 226 N CB -0.098 38.404 38.487 0.025 0.000 0.970 226 N HN 0.397 nan 8.380 nan 0.000 0.451 227 I N 1.992 122.618 120.570 0.092 0.000 2.315 227 I HA 0.097 4.267 4.170 -0.001 0.000 0.291 227 I C 0.839 177.087 176.117 0.219 0.000 1.006 227 I CA -0.231 61.148 61.300 0.132 0.000 1.265 227 I CB 0.717 38.800 38.000 0.139 0.000 1.387 227 I HN -0.108 nan 8.210 nan 0.000 0.475 228 T N 1.299 115.957 114.554 0.173 0.000 2.927 228 T HA 0.219 4.568 4.350 -0.001 0.000 0.281 228 T C 1.232 175.913 174.700 -0.032 0.000 0.998 228 T CA -0.451 61.756 62.100 0.179 0.000 1.019 228 T CB 1.731 70.652 68.868 0.088 0.000 1.061 228 T HN 0.503 nan 8.240 nan 0.000 0.518 229 S N 0.509 115.926 115.700 -0.472 0.000 2.383 229 S HA -0.119 4.350 4.470 -0.001 0.000 0.229 229 S C 2.358 176.753 174.600 -0.341 0.000 1.030 229 S CA 1.387 59.020 58.200 -0.945 0.000 1.002 229 S CB -1.221 61.257 63.200 -1.204 0.000 0.829 229 S HN 0.919 nan 8.310 nan 0.000 0.467 230 A N 1.560 124.277 122.820 -0.172 0.000 1.940 230 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 230 A C 1.916 179.482 177.584 -0.030 0.000 1.176 230 A CA 1.919 53.924 52.037 -0.054 0.000 0.631 230 A CB -0.830 18.175 19.000 0.008 0.000 0.814 230 A HN 0.635 nan 8.150 nan 0.000 0.446 231 D N -0.245 120.144 120.400 -0.019 0.000 2.117 231 D HA -0.123 4.517 4.640 -0.001 0.000 0.198 231 D C 2.127 178.427 176.300 -0.000 0.000 0.982 231 D CA 1.620 55.626 54.000 0.009 0.000 0.828 231 D CB -0.560 40.263 40.800 0.039 0.000 0.967 231 D HN 0.500 nan 8.370 nan 0.000 0.464 232 C N 0.972 120.261 119.300 -0.019 0.000 2.429 232 C HA -0.075 4.385 4.460 -0.001 0.000 0.277 232 C C 2.988 177.959 174.990 -0.031 0.000 1.262 232 C CA 0.089 59.099 59.018 -0.014 0.000 1.733 232 C CB -1.218 26.506 27.740 -0.028 0.000 2.010 232 C HN 0.328 nan 8.230 nan 0.000 0.483 233 L N 1.055 122.248 121.223 -0.051 0.000 1.989 233 L HA -0.217 4.123 4.340 -0.001 0.000 0.211 233 L C 2.740 179.595 176.870 -0.024 0.000 1.071 233 L CA 1.926 56.748 54.840 -0.029 0.000 0.749 233 L CB -0.773 41.279 42.059 -0.013 0.000 0.890 233 L HN 0.380 nan 8.230 nan 0.000 0.431 234 K N -0.421 119.968 120.400 -0.017 0.000 2.103 234 K HA -0.224 4.096 4.320 -0.001 0.000 0.207 234 K C 2.350 178.940 176.600 -0.017 0.000 1.048 234 K CA 1.743 58.021 56.287 -0.015 0.000 0.930 234 K CB -0.063 32.436 32.500 -0.001 0.000 0.716 234 K HN 0.163 nan 8.250 nan 0.000 0.444 235 S N -0.236 115.457 115.700 -0.011 0.000 2.395 235 S HA -0.128 4.341 4.470 -0.001 0.000 0.225 235 S C 2.148 176.737 174.600 -0.019 0.000 1.027 235 S CA 1.012 59.208 58.200 -0.008 0.000 0.965 235 S CB -0.525 62.679 63.200 0.006 0.000 0.812 235 S HN 0.587 nan 8.310 nan 0.000 0.482 236 C N 1.452 120.737 119.300 -0.025 0.000 2.413 236 C HA 0.016 4.475 4.460 -0.001 0.000 0.276 236 C C 2.423 177.374 174.990 -0.064 0.000 1.248 236 C CA 1.030 60.026 59.018 -0.037 0.000 1.742 236 C CB -1.736 25.982 27.740 -0.036 0.000 2.017 236 C HN 0.698 nan 8.230 nan 0.000 0.481 237 L N 0.292 121.471 121.223 -0.072 0.000 2.275 237 L HA -0.018 4.321 4.340 -0.001 0.000 0.215 237 L C 1.815 178.642 176.870 -0.073 0.000 1.119 237 L CA 0.992 55.773 54.840 -0.098 0.000 0.790 237 L CB -0.511 41.497 42.059 -0.086 0.000 0.919 237 L HN 0.394 nan 8.230 nan 0.000 0.443 241 P HA 0.387 nan 4.420 nan 0.000 0.282 241 P C -0.607 176.697 177.300 0.007 0.000 1.259 241 P CA -0.218 62.869 63.100 -0.021 0.000 0.826 241 P CB 1.694 33.367 31.700 -0.045 0.000 1.064 242 D N 0.085 120.513 120.400 0.048 0.000 2.369 242 D HA 0.066 4.705 4.640 -0.001 0.000 0.231 242 D C 0.393 176.773 176.300 0.134 0.000 0.967 242 D CA 0.932 54.984 54.000 0.087 0.000 0.905 242 D CB 0.519 41.361 40.800 0.069 0.000 1.044 242 D HN 0.219 nan 8.370 nan 0.000 0.487 243 R N 0.473 121.028 120.500 0.092 0.000 2.711 243 R HA 0.599 4.939 4.340 -0.001 0.000 0.284 243 R C -0.339 176.024 176.300 0.104 0.000 0.968 243 R CA -0.642 55.525 56.100 0.111 0.000 0.924 243 R CB 2.055 32.381 30.300 0.043 0.000 1.162 243 R HN -0.002 nan 8.270 nan 0.000 0.465 244 I N 2.909 123.573 120.570 0.156 0.000 2.509 244 I HA 0.463 4.633 4.170 -0.001 0.000 0.293 244 I C -0.217 175.978 176.117 0.130 0.000 1.020 244 I CA -0.708 60.666 61.300 0.124 0.000 1.088 244 I CB 2.022 40.104 38.000 0.137 0.000 1.267 244 I HN 0.326 nan 8.210 nan 0.000 0.430 245 I N 6.858 127.482 120.570 0.090 0.000 2.448 245 I HA 0.213 4.382 4.170 -0.001 0.000 0.281 245 I C -0.981 175.167 176.117 0.050 0.000 1.027 245 I CA -0.623 60.716 61.300 0.066 0.000 1.111 245 I CB 1.883 39.889 38.000 0.009 0.000 1.236 245 I HN 0.287 nan 8.210 nan 0.000 0.452 246 L N 6.833 128.093 121.223 0.061 0.000 2.315 246 L HA 0.469 4.808 4.340 -0.001 0.000 0.278 246 L C 1.362 178.216 176.870 -0.027 0.000 1.088 246 L CA 0.228 55.069 54.840 0.002 0.000 0.899 246 L CB 0.664 42.704 42.059 -0.031 0.000 1.277 246 L HN 0.718 nan 8.230 nan 0.000 0.431 247 G N 3.706 112.508 108.800 0.002 0.000 2.728 247 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.224 247 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.224 247 G C 0.499 175.415 174.900 0.026 0.000 1.139 247 G CA 1.319 46.436 45.100 0.028 0.000 0.761 247 G HN 0.677 nan 8.290 nan 0.000 0.621 248 E N -1.689 118.518 120.200 0.012 0.000 2.431 248 E HA 0.377 4.727 4.350 -0.001 0.000 0.287 248 E C -1.317 175.258 176.600 -0.042 0.000 1.032 248 E CA -0.707 55.695 56.400 0.004 0.000 0.839 248 E CB 0.491 30.243 29.700 0.087 0.000 1.218 248 E HN 0.081 nan 8.360 nan 0.000 0.424 249 L N 4.163 125.329 121.223 -0.095 0.000 2.334 249 L HA 0.549 4.889 4.340 -0.001 0.000 0.277 249 L C 1.253 178.106 176.870 -0.028 0.000 1.075 249 L CA -0.373 54.395 54.840 -0.121 0.000 0.804 249 L CB 1.142 43.065 42.059 -0.227 0.000 1.174 249 L HN 0.684 nan 8.230 nan 0.000 0.438 250 R N 0.131 120.626 120.500 -0.007 0.000 2.716 250 R HA 0.171 4.511 4.340 -0.001 0.000 0.186 250 R C 0.556 176.868 176.300 0.020 0.000 0.830 250 R CA 0.662 56.770 56.100 0.015 0.000 1.059 250 R CB 0.955 31.287 30.300 0.052 0.000 1.531 250 R HN 0.833 nan 8.270 nan 0.000 0.633 251 S N -0.902 114.819 115.700 0.035 0.000 3.896 251 S HA 0.197 4.666 4.470 -0.001 0.000 0.190 251 S C 1.311 175.957 174.600 0.076 0.000 1.171 251 S CA -0.300 57.930 58.200 0.050 0.000 1.368 251 S CB 0.209 63.441 63.200 0.053 0.000 1.688 251 S HN -0.038 nan 8.310 nan 0.000 0.791 252 S N 2.287 118.038 115.700 0.084 0.000 2.368 252 S HA -0.084 4.385 4.470 -0.001 0.000 0.225 252 S C 1.707 176.406 174.600 0.165 0.000 1.030 252 S CA 1.832 60.105 58.200 0.123 0.000 0.999 252 S CB -0.740 62.521 63.200 0.102 0.000 0.844 252 S HN 0.641 nan 8.310 nan 0.000 0.459 253 E N 2.461 122.722 120.200 0.102 0.000 2.197 253 E HA -0.233 4.117 4.350 -0.001 0.000 0.205 253 E C 2.041 178.761 176.600 0.201 0.000 1.029 253 E CA 1.246 57.704 56.400 0.096 0.000 0.828 253 E CB -0.936 28.754 29.700 -0.017 0.000 0.737 253 E HN 0.522 nan 8.360 nan 0.000 0.464 254 A N 0.605 123.544 122.820 0.198 0.000 1.896 254 A HA -0.330 3.990 4.320 -0.001 0.000 0.220 254 A C 2.235 180.120 177.584 0.501 0.000 1.206 254 A CA 2.107 54.328 52.037 0.306 0.000 0.647 254 A CB -1.199 17.925 19.000 0.207 0.000 0.828 254 A HN 0.439 nan 8.150 nan 0.000 0.455 255 Y N 1.144 121.624 120.300 0.299 0.000 2.165 255 Y HA -0.220 4.329 4.550 -0.001 0.000 0.286 255 Y C 2.056 178.137 175.900 0.301 0.000 1.155 255 Y CA 1.976 60.265 58.100 0.316 0.000 1.164 255 Y CB -0.330 38.253 38.460 0.205 0.000 0.978 255 Y HN 0.432 nan 8.280 nan 0.000 0.513 256 D N -0.673 119.823 120.400 0.160 0.000 2.144 256 D HA -0.210 4.429 4.640 -0.001 0.000 0.200 256 D C 2.049 178.396 176.300 0.079 0.000 0.978 256 D CA 1.433 55.447 54.000 0.023 0.000 0.833 256 D CB -0.599 40.256 40.800 0.092 0.000 0.961 256 D HN 0.411 nan 8.370 nan 0.000 0.470 257 F N 1.300 121.292 119.950 0.069 0.000 2.134 257 F HA -0.275 4.251 4.527 -0.000 0.000 0.299 257 F C 2.259 178.138 175.800 0.131 0.000 1.097 257 F CA 1.040 59.107 58.000 0.113 0.000 1.264 257 F CB -0.529 38.579 39.000 0.180 0.000 1.001 257 F HN -0.092 nan 8.300 nan 0.000 0.479 258 Y N 1.643 121.961 120.300 0.029 0.000 2.128 258 Y HA -0.279 4.271 4.550 -0.001 0.000 0.284 258 Y C 2.376 178.044 175.900 -0.387 0.000 1.154 258 Y CA 2.205 60.123 58.100 -0.303 0.000 1.149 258 Y CB -1.146 37.110 38.460 -0.339 0.000 0.976 258 Y HN 0.094 nan 8.280 nan 0.000 0.505 259 N N -0.042 118.339 118.700 -0.531 0.000 2.120 259 N HA -0.172 4.568 4.740 -0.001 0.000 0.188 259 N C 2.014 177.297 175.510 -0.378 0.000 1.024 259 N CA 1.756 54.472 53.050 -0.557 0.000 0.852 259 N CB -0.480 37.748 38.487 -0.433 0.000 1.003 259 N HN 0.318 nan 8.380 nan 0.000 0.424 260 V N 2.378 122.132 119.914 -0.266 0.000 2.255 260 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 260 V C 2.505 178.494 176.094 -0.175 0.000 1.051 260 V CA 1.207 63.411 62.300 -0.160 0.000 1.018 260 V CB -0.568 31.192 31.823 -0.104 0.000 0.641 260 V HN 0.287 nan 8.190 nan 0.000 0.445 261 L N -0.339 120.679 121.223 -0.340 0.000 2.129 261 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 261 L C 2.320 179.022 176.870 -0.280 0.000 1.087 261 L CA 2.070 56.710 54.840 -0.333 0.000 0.757 261 L CB -1.432 40.397 42.059 -0.383 0.000 0.896 261 L HN 0.523 nan 8.230 nan 0.000 0.434 262 C N -1.138 117.954 119.300 -0.346 0.000 2.673 262 C HA 0.043 4.503 4.460 -0.001 0.000 0.264 262 C C 2.491 177.355 174.990 -0.210 0.000 1.304 262 C CA 0.391 59.224 59.018 -0.308 0.000 1.727 262 C CB -0.814 26.655 27.740 -0.451 0.000 1.932 262 C HN 0.619 nan 8.230 nan 0.000 0.563 263 S N 0.898 116.496 115.700 -0.171 0.000 2.754 263 S HA 0.321 4.791 4.470 -0.001 0.000 0.223 263 S C 1.065 175.646 174.600 -0.033 0.000 0.951 263 S CA 0.471 58.614 58.200 -0.095 0.000 0.954 263 S CB -0.973 62.183 63.200 -0.073 0.000 0.780 263 S HN 0.952 nan 8.310 nan 0.000 0.509 264 G N 2.990 111.748 108.800 -0.069 0.000 2.527 264 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.183 264 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.183 264 G C -0.218 174.692 174.900 0.016 0.000 0.167 264 G CA 0.636 45.698 45.100 -0.064 0.000 1.085 264 G HN 1.182 nan 8.290 nan 0.000 0.502 265 H N -0.192 118.840 119.070 -0.063 0.000 2.948 265 H HA 0.526 5.082 4.556 -0.000 0.000 0.315 265 H C 1.093 176.401 175.328 -0.032 0.000 1.360 265 H CA -0.289 55.733 56.048 -0.044 0.000 1.125 265 H CB 0.611 30.347 29.762 -0.044 0.000 1.844 265 H HN 0.289 nan 8.280 nan 0.000 0.529 266 K N 1.435 121.825 120.400 -0.017 0.000 1.986 266 K HA -0.064 4.256 4.320 -0.001 0.000 0.230 266 K C 0.532 177.031 176.600 -0.168 0.000 1.048 266 K CA 2.436 58.699 56.287 -0.041 0.000 1.008 266 K CB -0.950 31.607 32.500 0.096 0.000 0.737 266 K HN 0.945 nan 8.250 nan 0.000 0.447 267 G N -2.915 105.786 108.800 -0.165 0.000 2.601 267 G HA2 0.509 4.469 3.960 -0.001 0.000 0.291 267 G HA3 0.509 4.469 3.960 -0.001 0.000 0.291 267 G C -1.545 173.352 174.900 -0.005 0.000 1.456 267 G CA -0.401 44.624 45.100 -0.126 0.000 0.804 267 G HN 0.194 nan 8.290 nan 0.000 0.499 268 T N 0.514 115.085 114.554 0.029 0.000 2.893 268 T HA 0.685 5.035 4.350 -0.001 0.000 0.293 268 T C -0.566 174.245 174.700 0.185 0.000 1.027 268 T CA -0.407 61.786 62.100 0.155 0.000 0.988 268 T CB 1.645 70.616 68.868 0.173 0.000 1.043 268 T HN 0.436 nan 8.240 nan 0.000 0.461 269 L N 1.762 123.102 121.223 0.194 0.000 2.354 269 L HA 0.919 5.259 4.340 -0.001 0.000 0.269 269 L C 0.004 176.963 176.870 0.148 0.000 1.005 269 L CA -0.561 54.370 54.840 0.152 0.000 0.819 269 L CB 2.427 44.539 42.059 0.088 0.000 1.311 269 L HN 0.801 nan 8.230 nan 0.000 0.423 270 T N -0.081 114.533 114.554 0.098 0.000 2.717 270 T HA 0.486 4.836 4.350 -0.001 0.000 0.315 270 T C -1.458 173.236 174.700 -0.011 0.000 1.746 270 T CA -0.092 62.010 62.100 0.003 0.000 1.001 270 T CB 1.695 70.475 68.868 -0.147 0.000 1.673 270 T HN 0.817 nan 8.240 nan 0.000 0.498 271 T N 1.027 115.552 114.554 -0.049 0.000 2.896 271 T HA 0.831 5.181 4.350 -0.001 0.000 0.297 271 T C -0.695 173.978 174.700 -0.045 0.000 1.108 271 T CA -0.603 61.477 62.100 -0.033 0.000 1.004 271 T CB 1.498 70.362 68.868 -0.008 0.000 1.159 271 T HN 1.365 nan 8.240 nan 0.000 0.499 272 L N -0.633 120.569 121.223 -0.035 0.000 2.671 272 L HA 0.699 5.038 4.340 -0.001 0.000 0.259 272 L C -1.898 175.000 176.870 0.047 0.000 1.021 272 L CA -1.351 53.510 54.840 0.034 0.000 0.871 272 L CB 1.565 43.606 42.059 -0.031 0.000 1.472 272 L HN 0.760 nan 8.230 nan 0.000 0.410 273 H N 1.418 120.471 119.070 -0.029 0.000 2.668 273 H HA 0.856 5.412 4.556 -0.001 0.000 0.303 273 H C -0.006 175.321 175.328 -0.002 0.000 1.074 273 H CA 0.682 56.724 56.048 -0.010 0.000 1.406 273 H CB 1.368 31.133 29.762 0.004 0.000 1.442 273 H HN 0.914 nan 8.280 nan 0.000 0.482 274 A N 1.680 124.564 122.820 0.107 0.000 2.599 274 A HA 0.601 4.920 4.320 -0.001 0.000 0.290 274 A C 0.806 178.501 177.584 0.186 0.000 1.101 274 A CA -0.222 51.875 52.037 0.100 0.000 0.674 274 A CB 0.757 19.781 19.000 0.040 0.000 1.277 274 A HN 0.721 nan 8.150 nan 0.000 0.419 275 G N -0.339 108.526 108.800 0.109 0.000 3.393 275 G HA2 0.529 4.488 3.960 -0.001 0.000 0.255 275 G HA3 0.529 4.488 3.960 -0.001 0.000 0.255 275 G C 0.223 174.944 174.900 -0.298 0.000 1.097 275 G CA 1.007 46.134 45.100 0.045 0.000 0.780 275 G HN 2.017 nan 8.290 nan 0.000 0.540 276 S N -2.393 113.224 115.700 -0.138 0.000 2.688 276 S HA 0.360 4.830 4.470 -0.001 0.000 0.266 276 S C 0.730 175.257 174.600 -0.122 0.000 1.061 276 S CA 0.503 58.570 58.200 -0.222 0.000 0.844 276 S CB 0.689 63.769 63.200 -0.199 0.000 1.103 276 S HN 0.262 nan 8.310 nan 0.000 0.471 277 S N 0.525 116.134 115.700 -0.152 0.000 2.351 277 S HA -0.202 4.267 4.470 -0.001 0.000 0.220 277 S C 1.653 176.064 174.600 -0.315 0.000 1.035 277 S CA 2.419 60.452 58.200 -0.279 0.000 1.031 277 S CB -0.892 62.138 63.200 -0.282 0.000 0.928 277 S HN 0.801 nan 8.310 nan 0.000 0.433 278 E N 0.978 121.095 120.200 -0.138 0.000 2.110 278 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 278 E C 2.034 178.642 176.600 0.013 0.000 0.988 278 E CA 1.686 58.092 56.400 0.011 0.000 0.804 278 E CB -0.383 29.314 29.700 -0.005 0.000 0.745 278 E HN 0.715 nan 8.360 nan 0.000 0.458 279 E N -0.434 119.740 120.200 -0.044 0.000 2.106 279 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 279 E C 1.963 178.533 176.600 -0.050 0.000 0.984 279 E CA 0.714 57.100 56.400 -0.022 0.000 0.806 279 E CB -0.167 29.520 29.700 -0.023 0.000 0.750 279 E HN 0.357 nan 8.360 nan 0.000 0.458 280 A N 1.197 123.933 122.820 -0.141 0.000 1.849 280 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 280 A C 1.942 179.382 177.584 -0.240 0.000 1.202 280 A CA 1.462 53.360 52.037 -0.232 0.000 0.629 280 A CB -1.144 17.619 19.000 -0.396 0.000 0.834 280 A HN 0.221 nan 8.150 nan 0.000 0.447 281 F N 0.030 119.887 119.950 -0.156 0.000 2.027 281 F HA -0.271 4.256 4.527 -0.000 0.000 0.297 281 F C 2.356 178.035 175.800 -0.203 0.000 1.129 281 F CA 1.645 59.528 58.000 -0.196 0.000 1.195 281 F CB -0.496 38.415 39.000 -0.148 0.000 0.960 281 F HN 0.159 nan 8.300 nan 0.000 0.485 282 I N -0.329 120.311 120.570 0.117 0.000 2.074 282 I HA -0.414 3.755 4.170 -0.001 0.000 0.238 282 I C 2.605 178.750 176.117 0.048 0.000 1.037 282 I CA 1.551 62.916 61.300 0.107 0.000 1.301 282 I CB -0.544 37.536 38.000 0.134 0.000 1.016 282 I HN 0.095 nan 8.210 nan 0.000 0.400 283 R N 1.185 121.689 120.500 0.006 0.000 2.113 283 R HA -0.196 4.144 4.340 -0.001 0.000 0.244 283 R C 2.147 178.392 176.300 -0.092 0.000 1.142 283 R CA 1.839 57.926 56.100 -0.021 0.000 0.953 283 R CB -1.003 29.274 30.300 -0.037 0.000 0.860 283 R HN 0.353 nan 8.270 nan 0.000 0.438 284 L N -0.720 120.362 121.223 -0.234 0.000 2.012 284 L HA -0.200 4.139 4.340 -0.001 0.000 0.210 284 L C 2.484 179.110 176.870 -0.405 0.000 1.073 284 L CA 1.611 56.170 54.840 -0.468 0.000 0.748 284 L CB -0.713 40.740 42.059 -1.010 0.000 0.891 284 L HN 0.347 nan 8.230 nan 0.000 0.431 285 A N -0.199 122.410 122.820 -0.351 0.000 1.883 285 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 285 A C 1.331 178.905 177.584 -0.017 0.000 1.186 285 A CA 1.145 53.031 52.037 -0.251 0.000 0.624 285 A CB -0.658 17.944 19.000 -0.663 0.000 0.822 285 A HN 0.451 nan 8.150 nan 0.000 0.444 289 S N 2.979 118.746 115.700 0.111 0.000 2.370 289 S HA -0.142 4.327 4.470 -0.001 0.000 0.226 289 S C 2.136 176.750 174.600 0.023 0.000 1.033 289 S CA 1.752 59.992 58.200 0.067 0.000 1.011 289 S CB -0.465 62.822 63.200 0.145 0.000 0.852 289 S HN 0.806 nan 8.310 nan 0.000 0.457 290 S N 1.810 117.539 115.700 0.049 0.000 2.488 290 S HA -0.099 4.370 4.470 -0.001 0.000 0.246 290 S C 0.653 175.261 174.600 0.013 0.000 0.992 290 S CA 0.480 58.700 58.200 0.034 0.000 0.963 290 S CB -0.595 62.634 63.200 0.048 0.000 0.754 290 S HN 0.407 nan 8.310 nan 0.000 0.519 291 N N 0.976 119.669 118.700 -0.012 0.000 2.518 291 N HA 0.264 5.003 4.740 -0.001 0.000 0.283 291 N C 0.766 176.198 175.510 -0.130 0.000 1.119 291 N CA 0.221 53.244 53.050 -0.046 0.000 0.983 291 N CB 1.597 40.067 38.487 -0.029 0.000 1.139 291 N HN 0.212 nan 8.380 nan 0.000 0.465 292 S N 2.764 118.419 115.700 -0.075 0.000 2.365 292 S HA -0.207 4.263 4.470 -0.001 0.000 0.221 292 S C 1.722 176.239 174.600 -0.139 0.000 1.037 292 S CA 1.740 59.897 58.200 -0.071 0.000 1.060 292 S CB -0.494 62.693 63.200 -0.022 0.000 0.974 292 S HN 0.794 nan 8.310 nan 0.000 0.427 293 A N 0.584 123.305 122.820 -0.166 0.000 2.285 293 A HA 0.176 4.496 4.320 -0.001 0.000 0.214 293 A C 1.602 178.927 177.584 -0.432 0.000 1.188 293 A CA 1.317 53.241 52.037 -0.187 0.000 0.707 293 A CB -0.645 18.381 19.000 0.044 0.000 0.771 293 A HN 0.521 nan 8.150 nan 0.000 0.488 294 A N -1.763 120.739 122.820 -0.530 0.000 2.500 294 A HA 0.504 4.824 4.320 -0.001 0.000 0.267 294 A C 1.878 179.369 177.584 -0.154 0.000 1.290 294 A CA 0.838 52.613 52.037 -0.437 0.000 0.928 294 A CB -0.562 18.131 19.000 -0.512 0.000 1.066 294 A HN 0.605 nan 8.150 nan 0.000 0.516 295 R N -0.450 119.985 120.500 -0.108 0.000 2.115 295 R HA -0.122 4.217 4.340 -0.001 0.000 0.230 295 R C 1.569 177.862 176.300 -0.013 0.000 1.111 295 R CA 2.064 58.138 56.100 -0.043 0.000 0.976 295 R CB -1.760 28.520 30.300 -0.032 0.000 0.870 295 R HN 0.859 nan 8.270 nan 0.000 0.445 296 N N -0.390 118.307 118.700 -0.005 0.000 2.236 296 N HA 0.471 5.211 4.740 -0.001 0.000 0.196 296 N C 0.729 176.260 175.510 0.035 0.000 1.114 296 N CA 0.502 53.563 53.050 0.018 0.000 0.859 296 N CB 0.033 38.534 38.487 0.023 0.000 0.982 296 N HN 0.839 nan 8.380 nan 0.000 0.493 297 I N 1.022 121.615 120.570 0.038 0.000 2.352 297 I HA 0.760 4.930 4.170 -0.001 0.000 0.290 297 I C 0.910 177.067 176.117 0.067 0.000 1.036 297 I CA -1.042 60.296 61.300 0.063 0.000 1.336 297 I CB -0.669 37.387 38.000 0.093 0.000 1.407 297 I HN 0.732 nan 8.210 nan 0.000 0.497 298 K N 3.843 124.285 120.400 0.069 0.000 2.286 298 K HA 0.394 4.714 4.320 -0.001 0.000 0.256 298 K C 0.641 177.317 176.600 0.126 0.000 0.999 298 K CA 0.496 56.841 56.287 0.097 0.000 0.908 298 K CB -0.072 32.476 32.500 0.079 0.000 0.981 298 K HN 1.107 nan 8.250 nan 0.000 0.500 299 F N 1.632 121.591 119.950 0.015 0.000 2.039 299 F HA -0.062 4.465 4.527 -0.001 0.000 0.294 299 F C 3.002 178.813 175.800 0.020 0.000 1.130 299 F CA 3.109 61.120 58.000 0.019 0.000 1.189 299 F CB -0.548 38.459 39.000 0.012 0.000 0.983 299 F HN 0.800 nan 8.300 nan 0.000 0.471 300 E N 0.248 120.533 120.200 0.141 0.000 2.219 300 E HA -0.229 4.120 4.350 -0.001 0.000 0.198 300 E C 2.187 178.757 176.600 -0.049 0.000 0.998 300 E CA 1.839 58.255 56.400 0.028 0.000 0.818 300 E CB -1.733 28.013 29.700 0.076 0.000 0.741 300 E HN 0.695 nan 8.360 nan 0.000 0.477 301 S N 0.509 116.194 115.700 -0.024 0.000 2.343 301 S HA 0.008 4.478 4.470 -0.001 0.000 0.219 301 S C 2.293 176.833 174.600 -0.099 0.000 1.033 301 S CA 1.579 59.761 58.200 -0.029 0.000 1.014 301 S CB -0.396 62.812 63.200 0.014 0.000 0.915 301 S HN 0.444 nan 8.310 nan 0.000 0.435 302 L N 0.860 121.987 121.223 -0.160 0.000 1.971 302 L HA -0.172 4.167 4.340 -0.001 0.000 0.215 302 L C 2.559 179.353 176.870 -0.128 0.000 1.072 302 L CA 1.411 56.103 54.840 -0.247 0.000 0.758 302 L CB -0.619 41.323 42.059 -0.195 0.000 0.889 302 L HN 0.455 nan 8.230 nan 0.000 0.433 303 I N -0.453 119.984 120.570 -0.221 0.000 2.113 303 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 303 I C 2.624 178.684 176.117 -0.095 0.000 1.064 303 I CA 1.375 62.592 61.300 -0.139 0.000 1.320 303 I CB -0.560 37.291 38.000 -0.249 0.000 1.028 303 I HN 0.368 nan 8.210 nan 0.000 0.406 304 E N 0.960 121.090 120.200 -0.118 0.000 2.153 304 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 304 E C 2.211 178.773 176.600 -0.062 0.000 0.988 304 E CA 1.298 57.638 56.400 -0.101 0.000 0.811 304 E CB -0.570 29.091 29.700 -0.066 0.000 0.746 304 E HN 0.613 nan 8.360 nan 0.000 0.466 305 G N 0.515 109.272 108.800 -0.072 0.000 2.433 305 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.216 305 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.216 305 G C 1.481 176.376 174.900 -0.009 0.000 1.186 305 G CA 0.614 45.695 45.100 -0.031 0.000 0.779 305 G HN 0.178 nan 8.290 nan 0.000 0.543 306 F N 1.173 121.129 119.950 0.011 0.000 2.046 306 F HA -0.015 4.511 4.527 -0.001 0.000 0.297 306 F C 2.763 178.663 175.800 0.167 0.000 1.123 306 F CA 1.727 59.825 58.000 0.164 0.000 1.199 306 F CB -0.238 38.911 39.000 0.249 0.000 0.972 306 F HN -0.008 nan 8.300 nan 0.000 0.474 307 K N -0.357 120.037 120.400 -0.010 0.000 2.366 307 K HA -0.245 4.075 4.320 -0.001 0.000 0.202 307 K C 1.373 178.011 176.600 0.064 0.000 1.045 307 K CA 1.501 57.587 56.287 -0.335 0.000 0.934 307 K CB -0.282 31.845 32.500 -0.622 0.000 0.746 307 K HN 0.256 nan 8.250 nan 0.000 0.470 308 D N 0.035 120.478 120.400 0.072 0.000 2.271 308 D HA 0.037 4.677 4.640 -0.001 0.000 0.206 308 D C 1.592 177.944 176.300 0.087 0.000 0.967 308 D CA 0.654 54.692 54.000 0.062 0.000 0.867 308 D CB 0.410 41.223 40.800 0.021 0.000 0.960 308 D HN 0.131 nan 8.370 nan 0.000 0.509 309 L N 0.045 121.347 121.223 0.132 0.000 2.388 309 L HA 0.148 4.488 4.340 -0.001 0.000 0.209 309 L C 0.587 177.550 176.870 0.155 0.000 1.061 309 L CA -0.112 54.785 54.840 0.095 0.000 0.834 309 L CB 0.435 42.511 42.059 0.028 0.000 1.029 309 L HN -0.135 nan 8.230 nan 0.000 0.473 310 I N 1.562 122.318 120.570 0.311 0.000 2.598 310 I HA -0.022 4.148 4.170 -0.001 0.000 0.284 310 I C 0.369 176.634 176.117 0.247 0.000 1.140 310 I CA 0.457 61.954 61.300 0.329 0.000 1.420 310 I CB -0.268 38.032 38.000 0.499 0.000 1.387 310 I HN 0.131 nan 8.210 nan 0.000 0.553 314 V N 4.907 124.892 119.914 0.117 0.000 2.334 314 V HA 0.370 4.490 4.120 -0.001 0.000 0.281 314 V C -0.174 175.970 176.094 0.083 0.000 1.016 314 V CA -0.480 61.941 62.300 0.200 0.000 0.832 314 V CB 1.336 33.329 31.823 0.283 0.000 0.999 314 V HN 0.608 nan 8.190 nan 0.000 0.439 315 H N 5.955 125.026 119.070 0.001 0.000 2.467 315 H HA 0.593 5.148 4.556 -0.001 0.000 0.326 315 H C -1.086 174.169 175.328 -0.122 0.000 1.094 315 H CA -0.647 55.368 56.048 -0.054 0.000 1.253 315 H CB 1.616 31.346 29.762 -0.052 0.000 1.439 315 H HN 0.549 nan 8.280 nan 0.000 0.479 316 I N 5.126 125.320 120.570 -0.628 0.000 2.378 316 I HA 0.090 4.260 4.170 -0.001 0.000 0.291 316 I C 0.135 176.091 176.117 -0.268 0.000 0.992 316 I CA -0.991 60.086 61.300 -0.371 0.000 1.154 316 I CB 1.397 39.248 38.000 -0.249 0.000 1.315 316 I HN 0.633 nan 8.210 nan 0.000 0.448 317 N N 4.425 123.095 118.700 -0.050 0.000 2.347 317 N HA 0.009 4.749 4.740 -0.001 0.000 0.253 317 N C 1.064 176.580 175.510 0.009 0.000 1.274 317 N CA -0.308 52.800 53.050 0.096 0.000 0.941 317 N CB 0.151 38.630 38.487 -0.014 0.000 1.200 317 N HN 0.591 nan 8.380 nan 0.000 0.514 318 H N -2.127 116.987 119.070 0.073 0.000 2.554 318 H HA -0.121 4.435 4.556 -0.001 0.000 0.290 318 H C -0.203 175.036 175.328 -0.148 0.000 1.058 318 H CA 1.241 57.290 56.048 0.002 0.000 1.224 318 H CB -0.669 29.123 29.762 0.051 0.000 1.359 318 H HN 0.686 nan 8.280 nan 0.000 0.589 319 H N 0.640 119.522 119.070 -0.313 0.000 2.492 319 H HA 0.243 4.799 4.556 -0.001 0.000 0.264 319 H C -0.007 175.236 175.328 -0.141 0.000 1.150 319 H CA -0.554 55.365 56.048 -0.216 0.000 0.962 319 H CB 0.380 29.962 29.762 -0.299 0.000 1.766 319 H HN 0.134 nan 8.280 nan 0.000 0.589 320 K N 0.757 121.127 120.400 -0.049 0.000 3.071 320 K HA -0.267 4.053 4.320 -0.001 0.000 0.262 320 K C -0.503 176.074 176.600 -0.037 0.000 0.977 320 K CA 0.560 56.860 56.287 0.022 0.000 0.721 320 K CB -1.043 31.517 32.500 0.100 0.000 1.293 320 K HN 0.556 nan 8.250 nan 0.000 0.475 321 Q N -0.379 119.272 119.800 -0.248 0.000 2.397 321 Q HA 0.343 4.683 4.340 -0.001 0.000 0.275 321 Q C -0.833 174.714 176.000 -0.756 0.000 1.090 321 Q CA -0.905 54.582 55.803 -0.527 0.000 0.809 321 Q CB 2.759 31.302 28.738 -0.324 0.000 1.362 321 Q HN 0.358 nan 8.270 nan 0.000 0.431 322 C N 2.599 121.142 119.300 -1.261 0.000 2.499 322 C HA 0.226 4.686 4.460 -0.001 0.000 0.386 322 C C 0.428 175.170 174.990 -0.413 0.000 1.293 322 C CA -0.095 58.369 59.018 -0.924 0.000 1.884 322 C CB -0.613 26.432 27.740 -1.158 0.000 2.509 322 C HN 0.887 nan 8.230 nan 0.000 0.566 323 D N 2.838 123.130 120.400 -0.179 0.000 2.513 323 D HA 0.181 4.821 4.640 -0.001 0.000 0.222 323 D C -0.136 176.155 176.300 -0.016 0.000 1.210 323 D CA 0.191 54.143 54.000 -0.080 0.000 0.825 323 D CB -0.110 40.666 40.800 -0.039 0.000 1.037 323 D HN 0.792 nan 8.370 nan 0.000 0.506 324 E N -0.252 119.967 120.200 0.031 0.000 2.647 324 E HA 0.273 4.623 4.350 -0.001 0.000 0.320 324 E C -2.031 174.696 176.600 0.211 0.000 0.951 324 E CA -0.638 55.818 56.400 0.094 0.000 0.809 324 E CB 1.037 30.764 29.700 0.046 0.000 1.295 324 E HN -0.054 nan 8.360 nan 0.000 0.407 325 F N 6.433 126.413 119.950 0.049 0.000 2.660 325 F HA 0.324 4.851 4.527 -0.001 0.000 0.352 325 F C -1.395 174.464 175.800 0.098 0.000 1.257 325 F CA -0.603 57.443 58.000 0.076 0.000 1.200 325 F CB 0.324 39.369 39.000 0.075 0.000 1.473 325 F HN 0.507 nan 8.300 nan 0.000 0.561 326 Y N 5.138 125.267 120.300 -0.284 0.000 2.480 326 Y HA 0.517 5.066 4.550 -0.001 0.000 0.338 326 Y C -0.645 175.027 175.900 -0.380 0.000 1.220 326 Y CA -0.414 57.532 58.100 -0.257 0.000 1.430 326 Y CB 0.497 38.860 38.460 -0.162 0.000 1.311 326 Y HN 0.354 nan 8.280 nan 0.000 0.575 327 I N 5.053 124.999 120.570 -1.040 0.000 2.586 327 I HA 0.221 4.391 4.170 -0.001 0.000 0.281 327 I C -0.334 175.471 176.117 -0.521 0.000 1.145 327 I CA -1.133 59.706 61.300 -0.768 0.000 1.073 327 I CB 1.019 38.792 38.000 -0.379 0.000 1.238 327 I HN 0.771 nan 8.210 nan 0.000 0.461 328 K N 4.938 125.077 120.400 -0.436 0.000 2.365 328 K HA -0.150 4.170 4.320 -0.001 0.000 0.242 328 K C -0.141 176.529 176.600 0.117 0.000 1.078 328 K CA 1.447 57.757 56.287 0.038 0.000 1.143 328 K CB -1.318 31.180 32.500 -0.002 0.000 0.735 328 K HN 0.765 nan 8.250 nan 0.000 0.494 329 H N 0.000 119.036 119.070 -0.056 0.000 2.539 329 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 329 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 329 H CB 0.000 29.782 29.762 0.033 0.000 1.292 329 H HN 0.000 nan 8.280 nan 0.000 0.496