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 2cv4_1_J DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVXT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.235 177.300 -0.109 0.000 1.155 2 P CA 0.000 63.034 63.100 -0.110 0.000 0.800 2 P CB 0.000 31.648 31.700 -0.087 0.000 0.726 3 G N -0.624 108.105 108.800 -0.119 0.000 2.673 3 G HA2 0.573 4.468 3.960 -0.109 0.000 0.292 3 G HA3 0.573 4.468 3.960 -0.109 0.000 0.292 3 G C -0.725 174.141 174.900 -0.058 0.000 1.450 3 G CA 0.001 45.050 45.100 -0.085 0.000 0.837 3 G HN 0.775 nan 8.290 nan 0.000 0.505 4 S N -1.005 114.681 115.700 -0.024 0.000 2.580 4 S HA 0.725 5.130 4.470 -0.109 0.000 0.266 4 S C -0.120 174.491 174.600 0.018 0.000 1.354 4 S CA 0.081 58.278 58.200 -0.005 0.000 1.008 4 S CB 0.993 64.194 63.200 0.002 0.000 0.898 4 S HN 0.971 nan 8.310 nan 0.000 0.555 5 I N 0.274 120.867 120.570 0.039 0.000 2.721 5 I HA 0.329 4.434 4.170 -0.109 0.000 0.292 5 I C -2.742 173.439 176.117 0.105 0.000 1.674 5 I CA -1.173 60.185 61.300 0.097 0.000 0.993 5 I CB 2.033 40.080 38.000 0.078 0.000 1.448 5 I HN 0.537 nan 8.210 nan 0.000 0.500 6 P HA 0.557 nan 4.420 nan 0.000 0.274 6 P C -1.351 176.038 177.300 0.148 0.000 1.246 6 P CA -0.339 62.839 63.100 0.131 0.000 0.795 6 P CB 0.487 32.286 31.700 0.165 0.000 1.006 7 L N 0.376 121.659 121.223 0.101 0.000 2.354 7 L HA 0.496 4.771 4.340 -0.109 0.000 0.264 7 L C 0.177 177.092 176.870 0.074 0.000 1.008 7 L CA -1.154 53.733 54.840 0.078 0.000 0.819 7 L CB 1.321 43.407 42.059 0.045 0.000 1.339 7 L HN 0.238 nan 8.230 nan 0.000 0.420 8 I N 1.626 122.229 120.570 0.055 0.000 2.683 8 I HA 0.081 4.185 4.170 -0.109 0.000 0.286 8 I C 1.291 177.424 176.117 0.028 0.000 1.175 8 I CA 1.449 62.772 61.300 0.039 0.000 1.429 8 I CB 0.473 38.486 38.000 0.023 0.000 1.371 8 I HN 0.987 nan 8.210 nan 0.000 0.569 9 G N 4.197 113.009 108.800 0.020 0.000 2.258 9 G HA2 -0.199 3.696 3.960 -0.109 0.000 0.233 9 G HA3 -0.199 3.696 3.960 -0.109 0.000 0.233 9 G C 0.180 175.089 174.900 0.014 0.000 1.006 9 G CA -0.406 44.700 45.100 0.009 0.000 0.620 9 G HN 0.616 nan 8.290 nan 0.000 0.511 10 E N 0.781 120.999 120.200 0.029 0.000 2.374 10 E HA 0.438 4.723 4.350 -0.109 0.000 0.260 10 E C 0.486 177.112 176.600 0.044 0.000 1.101 10 E CA -0.710 55.708 56.400 0.031 0.000 0.907 10 E CB 0.960 30.679 29.700 0.032 0.000 1.014 10 E HN 0.240 nan 8.360 nan 0.000 0.427 11 R N 1.319 121.845 120.500 0.042 0.000 2.490 11 R HA 0.091 4.366 4.340 -0.109 0.000 0.280 11 R C -0.426 175.942 176.300 0.112 0.000 1.077 11 R CA -0.292 55.852 56.100 0.073 0.000 1.065 11 R CB 0.343 30.679 30.300 0.061 0.000 1.003 11 R HN 0.408 nan 8.270 nan 0.000 0.470 12 F N 5.673 125.637 119.950 0.023 0.000 2.578 12 F HA 0.141 4.602 4.527 -0.111 0.000 0.376 12 F C -1.668 174.152 175.800 0.032 0.000 1.085 12 F CA -1.476 56.544 58.000 0.033 0.000 1.260 12 F CB 0.472 39.523 39.000 0.084 0.000 1.095 12 F HN 0.436 nan 8.300 nan 0.000 0.573 13 P HA -0.052 nan 4.420 nan 0.000 0.264 13 P C -0.658 176.656 177.300 0.024 0.000 1.183 13 P CA 0.155 63.137 63.100 -0.197 0.000 0.763 13 P CB 0.468 31.965 31.700 -0.339 0.000 0.807 17 V N -1.108 118.788 119.914 -0.030 0.000 2.914 17 V HA 0.749 4.804 4.120 -0.109 0.000 0.314 17 V C -0.324 175.743 176.094 -0.046 0.000 1.084 17 V CA -0.558 61.725 62.300 -0.028 0.000 0.963 17 V CB 2.027 33.838 31.823 -0.020 0.000 1.025 17 V HN 0.597 nan 8.190 nan 0.000 0.432 18 T N 3.347 117.879 114.554 -0.038 0.000 2.744 18 T HA 0.646 4.930 4.350 -0.109 0.000 0.291 18 T C 0.240 174.915 174.700 -0.041 0.000 0.957 18 T CA 0.259 62.330 62.100 -0.048 0.000 1.002 18 T CB 0.845 69.679 68.868 -0.057 0.000 0.919 18 T HN 1.273 nan 8.240 nan 0.000 0.468 19 T N -0.896 113.631 114.554 -0.046 0.000 2.940 19 T HA 0.398 4.683 4.350 -0.109 0.000 0.288 19 T C 0.556 175.257 174.700 0.002 0.000 1.045 19 T CA -0.929 61.156 62.100 -0.025 0.000 1.018 19 T CB 1.397 70.215 68.868 -0.084 0.000 1.151 19 T HN 0.422 nan 8.240 nan 0.000 0.529 20 D N -1.230 119.201 120.400 0.051 0.000 2.358 20 D HA -0.016 4.559 4.640 -0.109 0.000 0.241 20 D C 0.858 177.284 176.300 0.210 0.000 1.094 20 D CA 0.566 54.621 54.000 0.092 0.000 0.907 20 D CB -0.639 40.245 40.800 0.141 0.000 0.893 20 D HN 0.851 nan 8.370 nan 0.000 0.528 21 H N -1.501 117.546 119.070 -0.037 0.000 3.170 21 H HA 0.442 4.934 4.556 -0.107 0.000 0.264 21 H C 0.828 176.122 175.328 -0.057 0.000 1.113 21 H CA -0.252 55.771 56.048 -0.043 0.000 1.194 21 H CB 1.334 31.071 29.762 -0.042 0.000 1.553 21 H HN 0.278 nan 8.280 nan 0.000 0.538 22 G N 0.656 109.487 108.800 0.051 0.000 2.347 22 G HA2 -0.085 3.809 3.960 -0.109 0.000 0.341 22 G HA3 -0.085 3.809 3.960 -0.109 0.000 0.341 22 G C -1.337 173.533 174.900 -0.051 0.000 1.287 22 G CA -0.743 44.351 45.100 -0.009 0.000 0.984 22 G HN 0.030 nan 8.290 nan 0.000 0.526 23 V N 0.618 120.495 119.914 -0.061 0.000 2.649 23 V HA 0.653 4.708 4.120 -0.109 0.000 0.292 23 V C 0.753 176.769 176.094 -0.131 0.000 1.055 23 V CA 0.082 62.335 62.300 -0.078 0.000 1.023 23 V CB 1.058 32.848 31.823 -0.054 0.000 0.992 23 V HN 0.640 nan 8.190 nan 0.000 0.480 24 I N 3.362 123.836 120.570 -0.161 0.000 2.894 24 I HA 0.476 4.581 4.170 -0.109 0.000 0.302 24 I C -0.487 175.533 176.117 -0.162 0.000 1.188 24 I CA -0.833 60.309 61.300 -0.263 0.000 1.014 24 I CB 2.505 40.249 38.000 -0.426 0.000 1.242 24 I HN 0.498 nan 8.210 nan 0.000 0.430 25 K N 5.689 126.009 120.400 -0.133 0.000 2.244 25 K HA 0.702 4.957 4.320 -0.109 0.000 0.260 25 K C -1.669 174.890 176.600 -0.069 0.000 0.951 25 K CA -0.518 55.732 56.287 -0.061 0.000 0.826 25 K CB 1.326 33.812 32.500 -0.023 0.000 1.108 25 K HN 0.502 nan 8.250 nan 0.000 0.433 26 L N 5.880 127.090 121.223 -0.022 0.000 2.334 26 L HA 0.474 4.749 4.340 -0.109 0.000 0.273 26 L C -1.643 175.310 176.870 0.139 0.000 1.013 26 L CA -1.958 52.869 54.840 -0.022 0.000 0.816 26 L CB 2.072 44.105 42.059 -0.044 0.000 1.278 26 L HN 0.597 nan 8.230 nan 0.000 0.431 27 P HA 0.038 nan 4.420 nan 0.000 0.251 27 P C 0.228 177.558 177.300 0.050 0.000 1.223 27 P CA 0.166 63.324 63.100 0.097 0.000 0.796 27 P CB 0.447 32.331 31.700 0.307 0.000 1.068 28 D N -0.102 120.321 120.400 0.039 0.000 2.191 28 D HA -0.267 4.308 4.640 -0.109 0.000 0.190 28 D C 1.933 178.193 176.300 -0.065 0.000 1.007 28 D CA 1.345 55.347 54.000 0.003 0.000 0.865 28 D CB -1.365 39.436 40.800 0.002 0.000 0.929 28 D HN 0.350 nan 8.370 nan 0.000 0.447 29 H N -1.044 117.879 119.070 -0.245 0.000 2.426 29 H HA -0.175 4.316 4.556 -0.109 0.000 0.298 29 H C 1.461 176.501 175.328 -0.479 0.000 1.107 29 H CA 1.438 57.234 56.048 -0.420 0.000 1.298 29 H CB 0.005 29.378 29.762 -0.650 0.000 1.377 29 H HN 0.303 nan 8.280 nan 0.000 0.519 30 Y N -0.841 119.358 120.300 -0.168 0.000 2.343 30 Y HA -0.032 4.453 4.550 -0.107 0.000 0.294 30 Y C 2.857 178.738 175.900 -0.032 0.000 1.122 30 Y CA 0.557 58.590 58.100 -0.112 0.000 1.173 30 Y CB -0.366 38.042 38.460 -0.087 0.000 1.077 30 Y HN -0.073 nan 8.280 nan 0.000 0.542 31 V N 0.204 120.197 119.914 0.132 0.000 2.255 31 V HA -0.327 3.727 4.120 -0.109 0.000 0.247 31 V C 2.425 178.535 176.094 0.027 0.000 1.051 31 V CA 2.382 64.731 62.300 0.083 0.000 1.018 31 V CB -1.203 30.659 31.823 0.064 0.000 0.641 31 V HN 0.584 nan 8.190 nan 0.000 0.445 32 S N -0.378 115.306 115.700 -0.026 0.000 2.493 32 S HA -0.245 4.159 4.470 -0.109 0.000 0.243 32 S C 1.584 176.153 174.600 -0.053 0.000 0.991 32 S CA 1.551 59.722 58.200 -0.048 0.000 0.957 32 S CB -0.407 62.742 63.200 -0.085 0.000 0.756 32 S HN 0.773 nan 8.310 nan 0.000 0.521 33 Q N 0.106 119.876 119.800 -0.051 0.000 2.219 33 Q HA 0.356 4.631 4.340 -0.109 0.000 0.209 33 Q C 1.040 177.069 176.000 0.048 0.000 0.854 33 Q CA 0.103 55.892 55.803 -0.023 0.000 0.960 33 Q CB 0.482 29.192 28.738 -0.047 0.000 1.116 33 Q HN 0.702 nan 8.270 nan 0.000 0.500 34 G N 1.945 110.785 108.800 0.067 0.000 2.225 34 G HA2 -0.319 3.576 3.960 -0.109 0.000 0.267 34 G HA3 -0.319 3.576 3.960 -0.109 0.000 0.267 34 G C -0.098 174.911 174.900 0.183 0.000 1.024 34 G CA 0.577 45.741 45.100 0.107 0.000 0.784 34 G HN 0.188 nan 8.290 nan 0.000 0.507 35 K N -1.369 119.160 120.400 0.216 0.000 2.166 35 K HA 0.561 4.816 4.320 -0.109 0.000 0.245 35 K C -0.222 176.609 176.600 0.385 0.000 0.967 35 K CA -0.963 55.508 56.287 0.307 0.000 0.863 35 K CB 1.014 33.684 32.500 0.284 0.000 1.107 35 K HN 0.113 nan 8.250 nan 0.000 0.436 36 W N 2.181 123.535 121.300 0.090 0.000 2.332 36 W HA 0.377 4.970 4.660 -0.112 0.000 0.351 36 W C -0.247 176.286 176.519 0.023 0.000 1.195 36 W CA -0.215 57.153 57.345 0.039 0.000 1.334 36 W CB 0.434 29.887 29.460 -0.012 0.000 1.206 36 W HN 0.385 nan 8.180 nan 0.000 0.637 37 F N -0.558 119.348 119.950 -0.073 0.000 2.591 37 F HA 0.749 5.212 4.527 -0.107 0.000 0.309 37 F C -1.555 174.099 175.800 -0.242 0.000 1.098 37 F CA -1.760 56.022 58.000 -0.362 0.000 0.937 37 F CB 0.485 38.899 39.000 -0.977 0.000 1.250 37 F HN -0.046 nan 8.300 nan 0.000 0.447 38 V N 4.519 124.333 119.914 -0.166 0.000 2.347 38 V HA 0.400 4.455 4.120 -0.109 0.000 0.280 38 V C -0.463 175.590 176.094 -0.069 0.000 1.021 38 V CA -0.653 61.547 62.300 -0.166 0.000 0.847 38 V CB 1.406 33.086 31.823 -0.239 0.000 0.990 38 V HN 0.894 nan 8.190 nan 0.000 0.444 39 L N 7.500 128.729 121.223 0.010 0.000 2.280 39 L HA 0.693 4.968 4.340 -0.109 0.000 0.287 39 L C -0.955 175.980 176.870 0.107 0.000 1.023 39 L CA -0.449 54.401 54.840 0.016 0.000 0.819 39 L CB 0.727 42.841 42.059 0.092 0.000 1.212 39 L HN 0.684 nan 8.230 nan 0.000 0.420 40 F N 2.477 122.318 119.950 -0.181 0.000 2.482 40 F HA 0.741 5.199 4.527 -0.114 0.000 0.331 40 F C -0.017 175.752 175.800 -0.052 0.000 1.115 40 F CA -0.808 57.097 58.000 -0.158 0.000 0.955 40 F CB 1.365 40.170 39.000 -0.325 0.000 1.136 40 F HN 0.407 nan 8.300 nan 0.000 0.452 41 S N 2.229 117.961 115.700 0.053 0.000 2.608 41 S HA 0.596 5.001 4.470 -0.109 0.000 0.291 41 S C -1.182 173.401 174.600 -0.029 0.000 1.146 41 S CA -0.617 57.627 58.200 0.074 0.000 1.043 41 S CB 1.156 64.439 63.200 0.139 0.000 1.037 41 S HN 0.814 nan 8.310 nan 0.000 0.520 42 H N 0.927 120.138 119.070 0.236 0.000 2.821 42 H HA 0.380 4.875 4.556 -0.102 0.000 0.373 42 H C -2.016 173.424 175.328 0.187 0.000 1.165 42 H CA -1.727 54.477 56.048 0.261 0.000 1.154 42 H CB 2.331 32.309 29.762 0.361 0.000 1.765 42 H HN 0.456 nan 8.280 nan 0.000 0.549 43 P HA 0.057 nan 4.420 nan 0.000 0.217 43 P C -0.079 177.356 177.300 0.226 0.000 1.154 43 P CA 0.729 63.967 63.100 0.230 0.000 0.841 43 P CB 1.092 32.888 31.700 0.160 0.000 0.788 44 A N -0.670 122.204 122.820 0.091 0.000 2.574 44 A HA 0.483 4.737 4.320 -0.109 0.000 0.297 44 A C -1.183 176.158 177.584 -0.405 0.000 1.062 44 A CA -0.597 51.413 52.037 -0.044 0.000 0.686 44 A CB 0.797 19.764 19.000 -0.054 0.000 1.285 44 A HN -0.177 nan 8.150 nan 0.000 0.403 45 D N 0.098 120.145 120.400 -0.588 0.000 2.368 45 D HA 0.441 5.015 4.640 -0.109 0.000 0.240 45 D C 0.173 175.721 176.300 -1.254 0.000 1.169 45 D CA 0.649 53.734 54.000 -1.525 0.000 0.906 45 D CB -0.135 40.127 40.800 -0.896 0.000 1.187 45 D HN 0.511 nan 8.370 nan 0.000 0.435 46 F N -1.441 117.352 119.950 -1.928 0.000 3.074 46 F HA -0.246 4.216 4.527 -0.109 0.000 0.287 46 F C 0.383 175.857 175.800 -0.544 0.000 0.932 46 F CA 0.468 57.899 58.000 -0.948 0.000 0.995 46 F CB -2.017 36.609 39.000 -0.624 0.000 0.966 46 F HN 0.194 nan 8.300 nan 0.000 0.721 47 T N -3.116 111.239 114.554 -0.332 0.000 2.876 47 T HA 0.574 4.859 4.350 -0.109 0.000 0.289 47 T C -1.472 173.231 174.700 0.006 0.000 1.014 47 T CA -1.874 60.149 62.100 -0.128 0.000 0.986 47 T CB 2.724 71.525 68.868 -0.112 0.000 1.021 47 T HN -0.225 nan 8.240 nan 0.000 0.458 48 P HA -0.062 nan 4.420 nan 0.000 0.213 48 P C 0.956 178.341 177.300 0.141 0.000 1.170 48 P CA 0.410 63.559 63.100 0.081 0.000 0.898 48 P CB -0.237 31.496 31.700 0.055 0.000 0.787 52 T N 1.379 116.078 114.554 0.241 0.000 2.833 52 T HA -0.021 4.264 4.350 -0.109 0.000 0.269 52 T C 1.524 176.334 174.700 0.183 0.000 1.054 52 T CA 1.690 63.900 62.100 0.182 0.000 1.135 52 T CB -0.260 68.689 68.868 0.135 0.000 0.869 52 T HN 0.468 nan 8.240 nan 0.000 0.466 53 E N 0.297 120.658 120.200 0.268 0.000 2.047 53 E HA 0.006 4.291 4.350 -0.109 0.000 0.191 53 E C 1.823 178.629 176.600 0.343 0.000 0.987 53 E CA 0.968 57.516 56.400 0.247 0.000 0.799 53 E CB -0.306 29.643 29.700 0.416 0.000 0.752 53 E HN 0.470 nan 8.360 nan 0.000 0.449 54 F N 0.741 120.865 119.950 0.290 0.000 2.126 54 F HA -0.223 4.238 4.527 -0.111 0.000 0.299 54 F C 2.308 178.253 175.800 0.241 0.000 1.096 54 F CA 0.906 59.098 58.000 0.319 0.000 1.255 54 F CB -0.512 38.456 39.000 -0.053 0.000 0.997 54 F HN -0.118 nan 8.300 nan 0.000 0.479 55 V N -1.497 118.585 119.914 0.280 0.000 2.358 55 V HA -0.281 3.774 4.120 -0.109 0.000 0.246 55 V C 2.497 178.676 176.094 0.143 0.000 1.047 55 V CA 1.935 64.340 62.300 0.174 0.000 1.035 55 V CB -0.925 30.977 31.823 0.131 0.000 0.658 55 V HN 0.382 nan 8.190 nan 0.000 0.452 56 S N -0.449 115.302 115.700 0.084 0.000 2.353 56 S HA -0.214 4.191 4.470 -0.109 0.000 0.222 56 S C 1.876 176.455 174.600 -0.034 0.000 1.035 56 S CA 1.927 60.105 58.200 -0.036 0.000 1.025 56 S CB -0.417 62.677 63.200 -0.177 0.000 0.902 56 S HN 0.485 nan 8.310 nan 0.000 0.440 57 F N 1.881 121.821 119.950 -0.017 0.000 2.171 57 F HA 0.014 4.472 4.527 -0.114 0.000 0.300 57 F C 2.562 178.472 175.800 0.182 0.000 1.090 57 F CA 0.868 58.840 58.000 -0.046 0.000 1.293 57 F CB -0.994 37.771 39.000 -0.392 0.000 1.013 57 F HN 0.280 nan 8.300 nan 0.000 0.486 58 A N 0.168 123.259 122.820 0.452 0.000 1.883 58 A HA -0.191 4.063 4.320 -0.109 0.000 0.217 58 A C 2.370 180.120 177.584 0.276 0.000 1.186 58 A CA 1.461 53.717 52.037 0.365 0.000 0.624 58 A CB -0.489 18.636 19.000 0.208 0.000 0.822 58 A HN 0.155 nan 8.150 nan 0.000 0.444 59 R N -0.256 120.361 120.500 0.194 0.000 2.120 59 R HA -0.044 4.231 4.340 -0.109 0.000 0.234 59 R C 1.422 177.820 176.300 0.164 0.000 1.123 59 R CA 1.270 57.456 56.100 0.143 0.000 0.975 59 R CB -0.477 29.872 30.300 0.082 0.000 0.866 59 R HN 0.567 nan 8.270 nan 0.000 0.446 60 R N -0.434 120.186 120.500 0.200 0.000 2.426 60 R HA 0.083 4.358 4.340 -0.109 0.000 0.263 60 R C 1.215 177.722 176.300 0.345 0.000 0.961 60 R CA -0.187 56.018 56.100 0.174 0.000 1.086 60 R CB -0.074 30.264 30.300 0.064 0.000 1.186 60 R HN 0.234 nan 8.270 nan 0.000 0.537 61 Y N 1.558 122.015 120.300 0.261 0.000 2.224 61 Y HA -0.220 4.264 4.550 -0.110 0.000 0.289 61 Y C 2.339 178.377 175.900 0.231 0.000 1.146 61 Y CA 1.582 59.860 58.100 0.297 0.000 1.182 61 Y CB 0.310 38.928 38.460 0.264 0.000 0.983 61 Y HN 0.129 nan 8.280 nan 0.000 0.524 62 E N -0.036 120.284 120.200 0.200 0.000 2.051 62 E HA -0.249 4.036 4.350 -0.109 0.000 0.192 62 E C 1.655 178.259 176.600 0.006 0.000 0.991 62 E CA 1.519 57.964 56.400 0.074 0.000 0.799 62 E CB -0.112 29.649 29.700 0.101 0.000 0.748 62 E HN 0.529 nan 8.360 nan 0.000 0.449 63 D N -0.238 120.161 120.400 -0.001 0.000 2.133 63 D HA -0.176 4.399 4.640 -0.109 0.000 0.195 63 D C 1.723 177.913 176.300 -0.182 0.000 0.997 63 D CA 1.008 54.951 54.000 -0.095 0.000 0.840 63 D CB -0.352 40.331 40.800 -0.195 0.000 0.947 63 D HN 0.196 nan 8.370 nan 0.000 0.452 64 F N 1.043 120.913 119.950 -0.133 0.000 2.234 64 F HA -0.099 4.362 4.527 -0.111 0.000 0.299 64 F C 2.595 178.280 175.800 -0.192 0.000 1.087 64 F CA 0.658 58.554 58.000 -0.172 0.000 1.340 64 F CB -0.156 38.737 39.000 -0.178 0.000 1.031 64 F HN -0.128 nan 8.300 nan 0.000 0.500 65 Q N 0.423 120.179 119.800 -0.074 0.000 2.050 65 Q HA -0.148 4.127 4.340 -0.109 0.000 0.202 65 Q C 2.318 178.294 176.000 -0.040 0.000 0.980 65 Q CA 1.354 57.092 55.803 -0.109 0.000 0.840 65 Q CB -0.602 28.038 28.738 -0.163 0.000 0.898 65 Q HN 0.410 nan 8.270 nan 0.000 0.424 66 R N 0.251 120.731 120.500 -0.034 0.000 2.159 66 R HA -0.068 4.207 4.340 -0.109 0.000 0.237 66 R C 1.964 178.245 176.300 -0.032 0.000 1.131 66 R CA 0.741 56.828 56.100 -0.021 0.000 0.982 66 R CB -0.251 30.042 30.300 -0.013 0.000 0.868 66 R HN 0.224 nan 8.270 nan 0.000 0.453 67 L N -0.160 121.033 121.223 -0.051 0.000 2.611 67 L HA 0.186 4.461 4.340 -0.109 0.000 0.229 67 L C 0.902 177.714 176.870 -0.097 0.000 1.137 67 L CA 0.122 54.905 54.840 -0.096 0.000 0.901 67 L CB 0.226 42.200 42.059 -0.142 0.000 1.098 67 L HN 0.379 nan 8.230 nan 0.000 0.456 68 G N 0.779 109.562 108.800 -0.028 0.000 2.198 68 G HA2 -0.241 3.653 3.960 -0.109 0.000 0.260 68 G HA3 -0.241 3.653 3.960 -0.109 0.000 0.260 68 G C -0.017 174.927 174.900 0.073 0.000 1.025 68 G CA 0.218 45.332 45.100 0.024 0.000 0.769 68 G HN 0.161 nan 8.290 nan 0.000 0.507 69 V N 0.208 120.160 119.914 0.064 0.000 2.513 69 V HA 0.581 4.636 4.120 -0.109 0.000 0.299 69 V C -0.047 176.072 176.094 0.041 0.000 1.035 69 V CA -1.027 61.343 62.300 0.117 0.000 0.889 69 V CB 1.943 33.879 31.823 0.189 0.000 0.988 69 V HN 0.251 nan 8.190 nan 0.000 0.440 70 D N 2.584 122.989 120.400 0.008 0.000 2.326 70 D HA 0.672 5.247 4.640 -0.109 0.000 0.251 70 D C -0.735 175.439 176.300 -0.210 0.000 1.023 70 D CA -0.227 53.742 54.000 -0.051 0.000 0.966 70 D CB 2.249 43.078 40.800 0.048 0.000 1.156 70 D HN 0.294 nan 8.370 nan 0.000 0.494 71 L N 1.476 122.597 121.223 -0.170 0.000 2.342 71 L HA 0.645 4.920 4.340 -0.109 0.000 0.271 71 L C -0.340 176.357 176.870 -0.289 0.000 1.008 71 L CA -0.810 53.803 54.840 -0.379 0.000 0.818 71 L CB 2.385 44.018 42.059 -0.710 0.000 1.296 71 L HN 0.225 nan 8.230 nan 0.000 0.427 72 I N 0.833 121.150 120.570 -0.422 0.000 2.685 72 I HA 0.540 4.645 4.170 -0.109 0.000 0.289 72 I C -0.267 175.374 176.117 -0.794 0.000 1.292 72 I CA -0.136 60.935 61.300 -0.382 0.000 1.050 72 I CB 1.769 39.641 38.000 -0.213 0.000 1.301 72 I HN 0.639 nan 8.210 nan 0.000 0.425 73 G N 6.444 114.805 108.800 -0.731 0.000 2.522 73 G HA2 0.696 4.590 3.960 -0.109 0.000 0.304 73 G HA3 0.696 4.590 3.960 -0.109 0.000 0.304 73 G C -1.604 173.133 174.900 -0.272 0.000 1.210 73 G CA -0.648 43.953 45.100 -0.831 0.000 0.960 73 G HN 0.678 nan 8.290 nan 0.000 0.497 74 L N -0.183 120.995 121.223 -0.075 0.000 2.513 74 L HA 0.688 4.963 4.340 -0.109 0.000 0.261 74 L C -0.671 176.304 176.870 0.175 0.000 0.945 74 L CA -0.563 54.306 54.840 0.048 0.000 0.848 74 L CB 2.111 44.193 42.059 0.038 0.000 1.334 74 L HN 0.785 nan 8.230 nan 0.000 0.407 75 S N 2.179 117.998 115.700 0.197 0.000 2.570 75 S HA 0.464 4.869 4.470 -0.109 0.000 0.270 75 S C 0.287 175.020 174.600 0.222 0.000 1.149 75 S CA -0.450 57.893 58.200 0.238 0.000 0.837 75 S CB 1.946 65.279 63.200 0.222 0.000 1.124 75 S HN 0.429 nan 8.310 nan 0.000 0.465 76 V N 2.109 122.122 119.914 0.166 0.000 3.217 76 V HA 0.071 4.126 4.120 -0.109 0.000 0.264 76 V C 1.013 177.144 176.094 0.062 0.000 1.135 76 V CA 0.961 63.314 62.300 0.088 0.000 1.142 76 V CB -0.822 31.015 31.823 0.024 0.000 0.754 76 V HN 0.715 nan 8.190 nan 0.000 0.484 77 D N 0.717 121.183 120.400 0.110 0.000 2.414 77 D HA 0.225 4.799 4.640 -0.109 0.000 0.251 77 D C 0.682 176.874 176.300 -0.180 0.000 1.252 77 D CA 0.406 54.417 54.000 0.018 0.000 0.999 77 D CB 1.115 41.955 40.800 0.066 0.000 1.093 77 D HN 0.406 nan 8.370 nan 0.000 0.515 78 S N -1.073 114.507 115.700 -0.200 0.000 2.645 78 S HA 0.117 4.522 4.470 -0.109 0.000 0.266 78 S C 1.505 175.742 174.600 -0.603 0.000 1.258 78 S CA -0.592 57.433 58.200 -0.292 0.000 0.990 78 S CB 1.054 64.228 63.200 -0.043 0.000 0.967 78 S HN 0.308 nan 8.310 nan 0.000 0.556 79 V N -1.483 118.044 119.914 -0.644 0.000 2.626 79 V HA -0.029 4.026 4.120 -0.109 0.000 0.252 79 V C 1.836 177.661 176.094 -0.449 0.000 1.067 79 V CA 1.197 63.139 62.300 -0.597 0.000 1.081 79 V CB -1.625 29.866 31.823 -0.552 0.000 0.686 79 V HN 0.763 nan 8.190 nan 0.000 0.468 80 F N 1.666 121.584 119.950 -0.054 0.000 2.146 80 F HA -0.030 4.432 4.527 -0.108 0.000 0.298 80 F C 2.794 178.641 175.800 0.079 0.000 1.096 80 F CA 1.584 59.597 58.000 0.021 0.000 1.275 80 F CB -1.287 37.722 39.000 0.016 0.000 1.008 80 F HN 0.060 nan 8.300 nan 0.000 0.480 81 S N -0.990 114.825 115.700 0.190 0.000 2.356 81 S HA -0.201 4.204 4.470 -0.109 0.000 0.223 81 S C 1.835 176.602 174.600 0.278 0.000 1.032 81 S CA 1.330 59.688 58.200 0.263 0.000 1.005 81 S CB -0.482 62.833 63.200 0.191 0.000 0.867 81 S HN 0.351 nan 8.310 nan 0.000 0.449 82 H N 1.505 120.633 119.070 0.096 0.000 2.289 82 H HA -0.018 4.473 4.556 -0.109 0.000 0.296 82 H C 2.082 177.462 175.328 0.088 0.000 1.091 82 H CA 1.316 57.420 56.048 0.093 0.000 1.274 82 H CB -0.769 29.010 29.762 0.029 0.000 1.364 82 H HN 0.367 nan 8.280 nan 0.000 0.490 83 I N 0.262 120.960 120.570 0.214 0.000 2.226 83 I HA -0.229 3.876 4.170 -0.109 0.000 0.245 83 I C 2.272 178.509 176.117 0.200 0.000 1.100 83 I CA 1.027 62.423 61.300 0.161 0.000 1.374 83 I CB -0.183 37.898 38.000 0.136 0.000 1.057 83 I HN 0.084 nan 8.210 nan 0.000 0.413 84 K N 0.110 120.681 120.400 0.286 0.000 2.057 84 K HA -0.232 4.023 4.320 -0.109 0.000 0.207 84 K C 1.781 178.648 176.600 0.445 0.000 1.049 84 K CA 1.379 57.900 56.287 0.390 0.000 0.931 84 K CB -0.712 32.092 32.500 0.508 0.000 0.714 84 K HN 0.412 nan 8.250 nan 0.000 0.440 85 W N 2.618 123.878 121.300 -0.066 0.000 2.355 85 W HA -0.150 4.443 4.660 -0.112 0.000 0.309 85 W C 1.809 178.236 176.519 -0.155 0.000 1.206 85 W CA 1.411 58.428 57.345 -0.546 0.000 1.284 85 W CB -0.337 28.551 29.460 -0.953 0.000 1.145 85 W HN 0.014 nan 8.180 nan 0.000 0.502 86 K N -0.142 120.195 120.400 -0.105 0.000 2.103 86 K HA -0.252 4.003 4.320 -0.109 0.000 0.207 86 K C 2.033 178.617 176.600 -0.026 0.000 1.048 86 K CA 1.837 58.001 56.287 -0.206 0.000 0.930 86 K CB -0.523 31.881 32.500 -0.159 0.000 0.716 86 K HN 0.296 nan 8.250 nan 0.000 0.444 87 E N 0.135 120.391 120.200 0.095 0.000 2.077 87 E HA -0.238 4.047 4.350 -0.109 0.000 0.193 87 E C 1.829 178.543 176.600 0.190 0.000 0.989 87 E CA 1.220 57.693 56.400 0.122 0.000 0.800 87 E CB -0.169 29.631 29.700 0.165 0.000 0.746 87 E HN 0.440 nan 8.360 nan 0.000 0.452 88 W N 1.000 122.398 121.300 0.163 0.000 2.363 88 W HA -0.115 4.480 4.660 -0.107 0.000 0.296 88 W C 1.822 178.483 176.519 0.237 0.000 1.212 88 W CA 1.408 58.935 57.345 0.304 0.000 1.260 88 W CB -0.036 29.680 29.460 0.426 0.000 1.131 88 W HN 0.059 nan 8.180 nan 0.000 0.530 89 I N 0.200 120.978 120.570 0.348 0.000 2.202 89 I HA -0.270 3.835 4.170 -0.109 0.000 0.242 89 I C 2.453 178.525 176.117 -0.074 0.000 1.091 89 I CA 1.895 63.283 61.300 0.147 0.000 1.368 89 I CB -0.727 37.256 38.000 -0.028 0.000 1.058 89 I HN 0.034 nan 8.210 nan 0.000 0.410 90 E N 1.220 121.373 120.200 -0.078 0.000 2.085 90 E HA -0.300 3.985 4.350 -0.109 0.000 0.194 90 E C 2.366 178.861 176.600 -0.175 0.000 0.994 90 E CA 1.438 57.774 56.400 -0.107 0.000 0.801 90 E CB 0.006 29.657 29.700 -0.082 0.000 0.743 90 E HN 0.263 nan 8.360 nan 0.000 0.453 91 R N -1.217 119.137 120.500 -0.243 0.000 2.090 91 R HA -0.095 4.179 4.340 -0.109 0.000 0.228 91 R C 1.675 177.577 176.300 -0.662 0.000 1.110 91 R CA 1.669 57.521 56.100 -0.414 0.000 0.973 91 R CB -0.033 30.003 30.300 -0.441 0.000 0.869 91 R HN 0.288 nan 8.270 nan 0.000 0.440 92 H N -1.361 117.349 119.070 -0.600 0.000 2.582 92 H HA 0.217 4.707 4.556 -0.109 0.000 0.269 92 H C 1.211 176.308 175.328 -0.385 0.000 0.962 92 H CA 0.903 56.560 56.048 -0.653 0.000 1.230 92 H CB 0.663 29.601 29.762 -1.373 0.000 1.445 92 H HN 0.151 nan 8.280 nan 0.000 0.528 93 I N -1.459 118.982 120.570 -0.214 0.000 4.181 93 I HA 0.201 4.305 4.170 -0.109 0.000 0.331 93 I C 1.114 177.190 176.117 -0.068 0.000 1.312 93 I CA 0.479 61.734 61.300 -0.075 0.000 1.146 93 I CB 0.942 38.950 38.000 0.013 0.000 1.074 93 I HN 0.378 nan 8.210 nan 0.000 0.402 94 G N 2.462 111.198 108.800 -0.107 0.000 2.143 94 G HA2 -0.224 3.671 3.960 -0.109 0.000 0.248 94 G HA3 -0.224 3.671 3.960 -0.109 0.000 0.248 94 G C 0.040 174.909 174.900 -0.052 0.000 0.991 94 G CA 0.411 45.463 45.100 -0.081 0.000 0.689 94 G HN 0.336 nan 8.290 nan 0.000 0.522 95 V N -0.397 119.488 119.914 -0.048 0.000 2.638 95 V HA 0.813 4.868 4.120 -0.109 0.000 0.306 95 V C 0.149 176.209 176.094 -0.056 0.000 1.052 95 V CA -0.823 61.457 62.300 -0.032 0.000 0.885 95 V CB 1.629 33.452 31.823 0.000 0.000 0.999 95 V HN 0.586 nan 8.190 nan 0.000 0.424 96 R N 5.355 125.816 120.500 -0.064 0.000 2.265 96 R HA 0.511 4.786 4.340 -0.109 0.000 0.314 96 R C -0.950 175.265 176.300 -0.142 0.000 1.053 96 R CA -0.680 55.361 56.100 -0.098 0.000 0.931 96 R CB 1.049 31.299 30.300 -0.083 0.000 1.024 96 R HN 0.713 nan 8.270 nan 0.000 0.457 97 I N 8.668 129.107 120.570 -0.219 0.000 2.363 97 I HA 0.130 4.235 4.170 -0.109 0.000 0.292 97 I C -1.245 174.591 176.117 -0.470 0.000 1.075 97 I CA -2.506 58.555 61.300 -0.398 0.000 1.333 97 I CB 1.480 39.195 38.000 -0.474 0.000 1.415 97 I HN 0.647 nan 8.210 nan 0.000 0.502 98 P HA -0.030 nan 4.420 nan 0.000 0.235 98 P C 0.183 177.331 177.300 -0.253 0.000 1.177 98 P CA 0.576 63.450 63.100 -0.377 0.000 0.785 98 P CB 0.073 31.468 31.700 -0.507 0.000 0.885 99 F N 0.859 120.677 119.950 -0.219 0.000 2.380 99 F HA 0.748 5.211 4.527 -0.107 0.000 0.319 99 F C -2.487 173.133 175.800 -0.299 0.000 1.113 99 F CA -3.595 54.315 58.000 -0.151 0.000 1.056 99 F CB -1.032 37.902 39.000 -0.110 0.000 1.289 99 F HN -0.285 nan 8.300 nan 0.000 0.515 100 P HA 0.429 nan 4.420 nan 0.000 0.279 100 P C -0.962 176.228 177.300 -0.183 0.000 1.252 100 P CA -0.195 62.516 63.100 -0.647 0.000 0.811 100 P CB 2.072 33.323 31.700 -0.748 0.000 1.035 101 I N 1.739 122.223 120.570 -0.145 0.000 2.465 101 I HA 0.373 4.477 4.170 -0.109 0.000 0.291 101 I C 0.589 176.716 176.117 0.016 0.000 1.014 101 I CA -1.146 60.102 61.300 -0.085 0.000 1.093 101 I CB 1.838 39.698 38.000 -0.233 0.000 1.267 101 I HN 0.152 nan 8.210 nan 0.000 0.431 102 I N 4.813 125.392 120.570 0.015 0.000 2.588 102 I HA 0.232 4.337 4.170 -0.109 0.000 0.283 102 I C 0.664 176.929 176.117 0.246 0.000 1.119 102 I CA 0.129 61.471 61.300 0.072 0.000 1.419 102 I CB 1.048 39.065 38.000 0.028 0.000 1.394 102 I HN 0.657 nan 8.210 nan 0.000 0.562 103 A N 4.778 127.692 122.820 0.157 0.000 2.253 103 A HA 0.358 4.612 4.320 -0.109 0.000 0.316 103 A C -0.430 177.166 177.584 0.020 0.000 1.327 103 A CA -0.342 51.728 52.037 0.056 0.000 0.917 103 A CB 0.284 19.154 19.000 -0.215 0.000 1.162 103 A HN 0.686 nan 8.150 nan 0.000 0.535 104 D N 3.590 124.021 120.400 0.053 0.000 2.795 104 D HA 0.361 4.936 4.640 -0.109 0.000 0.335 104 D C -1.857 174.449 176.300 0.010 0.000 1.262 104 D CA -1.733 52.286 54.000 0.030 0.000 0.885 104 D CB 0.826 41.660 40.800 0.057 0.000 1.047 104 D HN 0.186 nan 8.370 nan 0.000 0.500 105 P HA -0.162 nan 4.420 nan 0.000 0.217 105 P C 0.067 177.357 177.300 -0.016 0.000 1.151 105 P CA 1.147 64.234 63.100 -0.021 0.000 0.849 105 P CB 0.251 31.937 31.700 -0.024 0.000 0.787 106 Q N -1.514 118.280 119.800 -0.010 0.000 2.274 106 Q HA 0.385 4.660 4.340 -0.109 0.000 0.260 106 Q C 1.002 177.001 176.000 -0.001 0.000 0.974 106 Q CA -0.323 55.475 55.803 -0.009 0.000 0.876 106 Q CB 1.222 29.957 28.738 -0.006 0.000 1.297 106 Q HN 0.018 nan 8.270 nan 0.000 0.446 107 G N 1.638 110.437 108.800 -0.001 0.000 3.337 107 G HA2 -0.066 3.829 3.960 -0.109 0.000 0.226 107 G HA3 -0.066 3.829 3.960 -0.109 0.000 0.226 107 G C 0.907 175.817 174.900 0.017 0.000 1.295 107 G CA 0.326 45.434 45.100 0.014 0.000 1.427 107 G HN 0.561 nan 8.290 nan 0.000 0.535 108 T N 0.462 115.022 114.554 0.010 0.000 2.595 108 T HA -0.199 4.085 4.350 -0.109 0.000 0.264 108 T C 2.600 177.305 174.700 0.009 0.000 1.058 108 T CA 1.566 63.670 62.100 0.007 0.000 1.166 108 T CB -0.206 68.663 68.868 0.003 0.000 0.863 108 T HN 0.142 nan 8.240 nan 0.000 0.415 109 V N 1.791 121.714 119.914 0.015 0.000 2.295 109 V HA -0.152 3.902 4.120 -0.109 0.000 0.246 109 V C 2.928 179.035 176.094 0.022 0.000 1.049 109 V CA 1.662 63.971 62.300 0.015 0.000 1.024 109 V CB -1.369 30.472 31.823 0.029 0.000 0.648 109 V HN 0.558 nan 8.190 nan 0.000 0.447 110 A N -0.076 122.771 122.820 0.045 0.000 1.883 110 A HA -0.274 3.981 4.320 -0.109 0.000 0.217 110 A C 2.401 180.029 177.584 0.073 0.000 1.186 110 A CA 2.185 54.266 52.037 0.073 0.000 0.624 110 A CB -0.542 18.505 19.000 0.079 0.000 0.822 110 A HN 0.503 nan 8.150 nan 0.000 0.444 111 R N -1.543 118.986 120.500 0.048 0.000 2.075 111 R HA -0.086 4.189 4.340 -0.109 0.000 0.232 111 R C 2.436 178.754 176.300 0.030 0.000 1.126 111 R CA 1.393 57.519 56.100 0.044 0.000 0.963 111 R CB -0.219 30.097 30.300 0.026 0.000 0.858 111 R HN 0.424 nan 8.270 nan 0.000 0.435 112 R N 0.988 121.491 120.500 0.005 0.000 2.152 112 R HA -0.048 4.227 4.340 -0.109 0.000 0.232 112 R C 1.390 177.661 176.300 -0.049 0.000 1.117 112 R CA 1.362 57.445 56.100 -0.028 0.000 0.981 112 R CB -0.209 30.062 30.300 -0.047 0.000 0.870 112 R HN 0.209 nan 8.270 nan 0.000 0.451 113 L N -0.947 120.263 121.223 -0.023 0.000 2.667 113 L HA 0.312 4.587 4.340 -0.109 0.000 0.232 113 L C 0.901 177.882 176.870 0.186 0.000 1.138 113 L CA 0.288 55.124 54.840 -0.007 0.000 0.921 113 L CB 0.227 42.223 42.059 -0.106 0.000 1.180 113 L HN 0.502 nan 8.230 nan 0.000 0.487 114 G N 0.734 109.617 108.800 0.139 0.000 2.203 114 G HA2 -0.312 3.583 3.960 -0.109 0.000 0.263 114 G HA3 -0.312 3.583 3.960 -0.109 0.000 0.263 114 G C 0.717 175.778 174.900 0.269 0.000 1.012 114 G CA 0.282 45.483 45.100 0.169 0.000 0.749 114 G HN 0.384 nan 8.290 nan 0.000 0.512 115 L N -0.965 120.419 121.223 0.269 0.000 2.675 115 L HA 0.252 4.526 4.340 -0.109 0.000 0.239 115 L C 1.023 178.021 176.870 0.213 0.000 1.151 115 L CA -0.055 54.953 54.840 0.280 0.000 0.905 115 L CB 0.108 42.321 42.059 0.257 0.000 1.057 115 L HN 0.205 nan 8.230 nan 0.000 0.435 116 L N 0.047 121.405 121.223 0.225 0.000 2.353 116 L HA 0.264 4.539 4.340 -0.109 0.000 0.269 116 L C 0.504 177.520 176.870 0.244 0.000 1.085 116 L CA -0.010 54.938 54.840 0.179 0.000 0.938 116 L CB -0.201 41.924 42.059 0.110 0.000 1.312 116 L HN 0.106 nan 8.230 nan 0.000 0.429 117 H N 1.349 120.448 119.070 0.048 0.000 2.344 117 H HA 0.360 4.818 4.556 -0.164 0.000 0.333 117 H C 0.447 175.788 175.328 0.021 0.000 1.607 117 H CA -0.340 55.717 56.048 0.014 0.000 1.455 117 H CB 0.919 30.681 29.762 -0.001 0.000 1.716 117 H HN 0.506 nan 8.280 nan 0.000 0.646 118 A N 0.460 123.368 122.820 0.147 0.000 2.579 118 A HA 0.048 4.302 4.320 -0.109 0.000 0.273 118 A C 1.099 178.734 177.584 0.084 0.000 1.363 118 A CA 0.079 52.162 52.037 0.077 0.000 0.953 118 A CB -0.338 18.676 19.000 0.023 0.000 1.034 118 A HN 0.704 nan 8.150 nan 0.000 0.536 119 E N -0.700 119.567 120.200 0.111 0.000 2.460 119 E HA 0.169 4.453 4.350 -0.109 0.000 0.200 119 E C -0.599 176.053 176.600 0.088 0.000 1.011 119 E CA 0.192 56.646 56.400 0.091 0.000 0.912 119 E CB 0.381 30.138 29.700 0.095 0.000 0.953 119 E HN 0.331 nan 8.360 nan 0.000 0.494 120 S N -1.262 114.500 115.700 0.104 0.000 2.482 120 S HA 0.274 4.679 4.470 -0.109 0.000 0.295 120 S C 0.048 174.715 174.600 0.112 0.000 1.038 120 S CA -0.037 58.235 58.200 0.119 0.000 0.968 120 S CB 0.786 64.091 63.200 0.175 0.000 1.182 120 S HN 0.186 nan 8.310 nan 0.000 0.441 121 A N 2.902 125.770 122.820 0.080 0.000 1.986 121 A HA 0.032 4.286 4.320 -0.109 0.000 0.220 121 A C 1.414 179.022 177.584 0.039 0.000 1.171 121 A CA 2.189 54.260 52.037 0.056 0.000 0.640 121 A CB -0.955 18.067 19.000 0.036 0.000 0.811 121 A HN 1.151 nan 8.150 nan 0.000 0.451 122 T N -3.979 110.596 114.554 0.035 0.000 2.912 122 T HA 0.497 4.782 4.350 -0.109 0.000 0.280 122 T C -0.196 174.481 174.700 -0.039 0.000 0.989 122 T CA -0.041 61.999 62.100 -0.099 0.000 0.995 122 T CB 0.497 69.235 68.868 -0.216 0.000 1.077 122 T HN 0.593 nan 8.240 nan 0.000 0.531 123 H N -1.346 117.752 119.070 0.047 0.000 3.897 123 H HA -0.118 4.371 4.556 -0.112 0.000 0.298 123 H C -0.129 175.240 175.328 0.069 0.000 0.767 123 H CA 0.411 56.492 56.048 0.056 0.000 0.870 123 H CB -1.722 28.067 29.762 0.046 0.000 1.357 123 H HN 0.875 nan 8.280 nan 0.000 0.324 124 T N 2.795 117.451 114.554 0.170 0.000 2.932 124 T HA 0.293 4.577 4.350 -0.109 0.000 0.312 124 T C 1.511 176.284 174.700 0.122 0.000 1.071 124 T CA -0.040 62.143 62.100 0.138 0.000 1.128 124 T CB 0.801 69.755 68.868 0.143 0.000 0.984 124 T HN 0.503 nan 8.240 nan 0.000 0.549 125 V N 2.544 122.494 119.914 0.060 0.000 3.376 125 V HA 0.309 4.364 4.120 -0.109 0.000 0.303 125 V C 0.880 177.013 176.094 0.065 0.000 1.100 125 V CA -0.620 61.683 62.300 0.006 0.000 1.126 125 V CB 0.233 31.906 31.823 -0.250 0.000 1.085 125 V HN 0.759 nan 8.190 nan 0.000 0.480 126 R N 2.006 122.552 120.500 0.077 0.000 4.576 126 R HA 0.283 4.557 4.340 -0.109 0.000 0.185 126 R C 0.546 176.877 176.300 0.052 0.000 1.837 126 R CA 0.441 56.582 56.100 0.067 0.000 1.520 126 R CB -0.385 29.986 30.300 0.119 0.000 1.403 126 R HN 1.000 nan 8.270 nan 0.000 0.831 127 G N 0.184 109.008 108.800 0.039 0.000 2.420 127 G HA2 0.410 4.304 3.960 -0.109 0.000 0.284 127 G HA3 0.410 4.304 3.960 -0.109 0.000 0.284 127 G C -0.617 174.221 174.900 -0.104 0.000 1.177 127 G CA -0.290 44.724 45.100 -0.143 0.000 0.841 127 G HN 0.138 nan 8.290 nan 0.000 0.527 128 V N 1.501 121.225 119.914 -0.316 0.000 2.577 128 V HA 0.503 4.557 4.120 -0.109 0.000 0.303 128 V C -1.210 174.735 176.094 -0.248 0.000 1.042 128 V CA -0.652 61.583 62.300 -0.109 0.000 0.872 128 V CB 1.519 33.289 31.823 -0.087 0.000 0.998 128 V HN 0.586 nan 8.190 nan 0.000 0.423 129 F N 4.444 124.347 119.950 -0.079 0.000 2.467 129 F HA 0.617 5.093 4.527 -0.085 0.000 0.336 129 F C 0.156 175.864 175.800 -0.153 0.000 1.123 129 F CA -0.764 57.192 58.000 -0.073 0.000 0.964 129 F CB 1.646 40.674 39.000 0.047 0.000 1.136 129 F HN 0.232 nan 8.300 nan 0.000 0.447 130 I N 4.635 125.209 120.570 0.006 0.000 2.312 130 I HA 0.405 4.510 4.170 -0.109 0.000 0.290 130 I C -0.782 175.237 176.117 -0.162 0.000 1.008 130 I CA -0.774 60.498 61.300 -0.047 0.000 1.226 130 I CB 1.162 39.199 38.000 0.062 0.000 1.371 130 I HN 0.184 nan 8.210 nan 0.000 0.468 131 V N 5.494 125.135 119.914 -0.455 0.000 2.448 131 V HA 0.207 4.261 4.120 -0.109 0.000 0.295 131 V C -0.182 175.507 176.094 -0.674 0.000 1.025 131 V CA -0.765 61.154 62.300 -0.635 0.000 0.859 131 V CB 1.891 32.981 31.823 -1.222 0.000 0.988 131 V HN 0.804 nan 8.190 nan 0.000 0.431 132 D N 4.263 124.129 120.400 -0.890 0.000 2.447 132 D HA 0.361 4.935 4.640 -0.109 0.000 0.265 132 D C 1.152 176.908 176.300 -0.907 0.000 1.250 132 D CA -0.002 52.982 54.000 -1.694 0.000 1.046 132 D CB 1.023 40.630 40.800 -1.989 0.000 1.095 132 D HN 0.510 nan 8.370 nan 0.000 0.555 133 A N -0.781 121.502 122.820 -0.895 0.000 2.248 133 A HA -0.081 4.173 4.320 -0.109 0.000 0.210 133 A C 1.556 179.064 177.584 -0.126 0.000 1.174 133 A CA 0.844 52.736 52.037 -0.242 0.000 0.750 133 A CB -0.791 18.212 19.000 0.005 0.000 0.780 133 A HN 0.605 nan 8.150 nan 0.000 0.478 134 R N -2.060 118.328 120.500 -0.188 0.000 2.546 134 R HA 0.419 4.694 4.340 -0.109 0.000 0.320 134 R C 0.921 177.190 176.300 -0.051 0.000 1.021 134 R CA 0.434 56.485 56.100 -0.082 0.000 1.088 134 R CB -0.495 29.762 30.300 -0.072 0.000 1.278 134 R HN 0.565 nan 8.270 nan 0.000 0.557 135 G N 0.804 109.569 108.800 -0.059 0.000 2.143 135 G HA2 -0.251 3.643 3.960 -0.109 0.000 0.248 135 G HA3 -0.251 3.643 3.960 -0.109 0.000 0.248 135 G C -0.061 174.846 174.900 0.011 0.000 0.991 135 G CA 0.184 45.303 45.100 0.033 0.000 0.689 135 G HN 0.187 nan 8.290 nan 0.000 0.522 136 V N 1.609 121.461 119.914 -0.103 0.000 2.407 136 V HA 0.466 4.520 4.120 -0.109 0.000 0.278 136 V C 1.150 177.177 176.094 -0.112 0.000 1.037 136 V CA -0.853 61.400 62.300 -0.079 0.000 0.900 136 V CB 1.615 33.380 31.823 -0.096 0.000 0.983 136 V HN 0.312 nan 8.190 nan 0.000 0.459 137 I N 6.327 126.898 120.570 0.001 0.000 2.581 137 I HA 0.138 4.243 4.170 -0.109 0.000 0.285 137 I C 1.253 177.363 176.117 -0.012 0.000 1.129 137 I CA 0.079 61.402 61.300 0.038 0.000 1.397 137 I CB 0.401 38.505 38.000 0.174 0.000 1.399 137 I HN 0.626 nan 8.210 nan 0.000 0.537 138 R N 3.604 124.081 120.500 -0.037 0.000 2.307 138 R HA 0.320 4.595 4.340 -0.109 0.000 0.200 138 R C 0.123 176.434 176.300 0.018 0.000 0.893 138 R CA 0.291 56.386 56.100 -0.009 0.000 1.042 138 R CB 0.480 30.784 30.300 0.007 0.000 1.059 138 R HN 0.581 nan 8.270 nan 0.000 0.530 142 Y N 1.878 122.231 120.300 0.089 0.000 2.646 142 Y HA 0.474 5.043 4.550 0.031 0.000 0.334 142 Y C -0.372 175.586 175.900 0.097 0.000 1.004 142 Y CA -0.459 57.687 58.100 0.077 0.000 1.301 142 Y CB 0.953 39.437 38.460 0.040 0.000 1.093 142 Y HN 0.312 nan 8.280 nan 0.000 0.530 143 Y N 4.491 124.839 120.300 0.079 0.000 2.300 143 Y HA 0.322 4.812 4.550 -0.101 0.000 0.328 143 Y C -1.595 174.347 175.900 0.070 0.000 1.270 143 Y CA -1.896 56.241 58.100 0.061 0.000 1.352 143 Y CB 0.754 39.231 38.460 0.029 0.000 1.286 143 Y HN 0.344 nan 8.280 nan 0.000 0.536 147 L N 2.382 123.684 121.223 0.132 0.000 2.372 147 L HA 0.717 4.992 4.340 -0.109 0.000 0.273 147 L C 0.170 177.151 176.870 0.186 0.000 0.989 147 L CA 0.178 55.112 54.840 0.157 0.000 0.841 147 L CB 1.044 43.209 42.059 0.177 0.000 1.225 147 L HN 0.202 nan 8.230 nan 0.000 0.414 148 G N 4.810 113.685 108.800 0.125 0.000 2.491 148 G HA2 0.215 4.110 3.960 -0.109 0.000 0.238 148 G HA3 0.215 4.110 3.960 -0.109 0.000 0.238 148 G C 0.235 175.120 174.900 -0.026 0.000 1.277 148 G CA -0.406 44.734 45.100 0.067 0.000 0.851 148 G HN 0.724 nan 8.290 nan 0.000 0.573 149 R N -0.220 120.135 120.500 -0.241 0.000 2.726 149 R HA 0.257 4.531 4.340 -0.109 0.000 0.272 149 R C 0.039 176.140 176.300 -0.333 0.000 1.097 149 R CA -0.444 55.300 56.100 -0.594 0.000 1.198 149 R CB 0.611 30.474 30.300 -0.729 0.000 1.114 149 R HN 0.363 nan 8.270 nan 0.000 0.550 150 L N 2.640 123.682 121.223 -0.303 0.000 2.335 150 L HA 0.149 4.424 4.340 -0.109 0.000 0.268 150 L C 0.665 177.381 176.870 -0.257 0.000 1.037 150 L CA -0.377 54.358 54.840 -0.175 0.000 0.895 150 L CB 1.338 43.372 42.059 -0.042 0.000 1.266 150 L HN 0.566 nan 8.230 nan 0.000 0.439 151 V N 2.605 122.297 119.914 -0.370 0.000 2.490 151 V HA -0.211 3.843 4.120 -0.109 0.000 0.250 151 V C 1.744 177.655 176.094 -0.304 0.000 1.061 151 V CA 1.532 63.548 62.300 -0.474 0.000 1.064 151 V CB -0.443 30.927 31.823 -0.754 0.000 0.670 151 V HN 0.726 nan 8.190 nan 0.000 0.461 152 D N -0.021 120.232 120.400 -0.246 0.000 2.219 152 D HA -0.167 4.408 4.640 -0.109 0.000 0.205 152 D C 2.179 178.366 176.300 -0.187 0.000 0.970 152 D CA 1.256 55.112 54.000 -0.241 0.000 0.851 152 D CB 0.029 40.757 40.800 -0.119 0.000 0.943 152 D HN 0.538 nan 8.370 nan 0.000 0.488 153 E N 1.004 121.135 120.200 -0.116 0.000 2.150 153 E HA -0.086 4.199 4.350 -0.109 0.000 0.193 153 E C 2.017 178.582 176.600 -0.059 0.000 0.985 153 E CA 0.592 56.962 56.400 -0.049 0.000 0.814 153 E CB -0.329 29.369 29.700 -0.004 0.000 0.752 153 E HN 0.291 nan 8.360 nan 0.000 0.466 154 I N 0.052 120.572 120.570 -0.083 0.000 2.439 154 I HA -0.193 3.912 4.170 -0.109 0.000 0.251 154 I C 2.147 178.227 176.117 -0.062 0.000 1.139 154 I CA 0.537 61.835 61.300 -0.003 0.000 1.438 154 I CB -0.120 37.938 38.000 0.096 0.000 1.085 154 I HN 0.152 nan 8.210 nan 0.000 0.427 155 L N 0.190 121.218 121.223 -0.325 0.000 2.056 155 L HA -0.189 4.086 4.340 -0.109 0.000 0.207 155 L C 2.789 179.443 176.870 -0.360 0.000 1.078 155 L CA 1.246 55.660 54.840 -0.710 0.000 0.749 155 L CB -0.488 40.677 42.059 -1.490 0.000 0.901 155 L HN 0.193 nan 8.230 nan 0.000 0.433 156 R N 0.682 121.104 120.500 -0.130 0.000 2.080 156 R HA -0.195 4.080 4.340 -0.109 0.000 0.236 156 R C 2.335 178.696 176.300 0.102 0.000 1.137 156 R CA 1.760 57.951 56.100 0.152 0.000 0.943 156 R CB -0.332 30.064 30.300 0.161 0.000 0.846 156 R HN 0.265 nan 8.270 nan 0.000 0.431 157 I N 0.462 121.059 120.570 0.044 0.000 2.151 157 I HA -0.309 3.795 4.170 -0.109 0.000 0.243 157 I C 2.259 178.382 176.117 0.009 0.000 1.080 157 I CA 1.387 62.712 61.300 0.042 0.000 1.339 157 I CB -0.223 37.805 38.000 0.047 0.000 1.039 157 I HN 0.100 nan 8.210 nan 0.000 0.409 158 V N 0.661 120.554 119.914 -0.034 0.000 2.548 158 V HA -0.223 3.832 4.120 -0.109 0.000 0.249 158 V C 2.421 178.359 176.094 -0.260 0.000 1.055 158 V CA 1.692 63.891 62.300 -0.169 0.000 1.065 158 V CB -0.636 31.084 31.823 -0.173 0.000 0.681 158 V HN 0.351 nan 8.190 nan 0.000 0.462 159 K N 1.561 121.902 120.400 -0.100 0.000 2.025 159 K HA -0.018 4.237 4.320 -0.109 0.000 0.207 159 K C 2.076 178.636 176.600 -0.067 0.000 1.049 159 K CA 1.770 58.041 56.287 -0.027 0.000 0.933 159 K CB -0.767 31.867 32.500 0.224 0.000 0.714 159 K HN 0.326 nan 8.250 nan 0.000 0.438 160 A N 0.667 123.464 122.820 -0.039 0.000 1.858 160 A HA -0.114 4.141 4.320 -0.109 0.000 0.216 160 A C 2.085 179.540 177.584 -0.216 0.000 1.190 160 A CA 1.609 53.522 52.037 -0.207 0.000 0.617 160 A CB -0.826 18.117 19.000 -0.095 0.000 0.827 160 A HN 0.302 nan 8.150 nan 0.000 0.443 161 L N -0.083 121.077 121.223 -0.105 0.000 2.042 161 L HA -0.175 4.099 4.340 -0.109 0.000 0.210 161 L C 2.393 179.254 176.870 -0.015 0.000 1.076 161 L CA 2.088 56.920 54.840 -0.013 0.000 0.749 161 L CB -0.663 41.474 42.059 0.131 0.000 0.893 161 L HN 0.392 nan 8.230 nan 0.000 0.432 162 K N -1.113 119.193 120.400 -0.157 0.000 2.025 162 K HA -0.127 4.128 4.320 -0.109 0.000 0.207 162 K C 2.106 178.658 176.600 -0.080 0.000 1.049 162 K CA 1.028 57.234 56.287 -0.136 0.000 0.933 162 K CB -0.301 32.011 32.500 -0.314 0.000 0.714 162 K HN 0.217 nan 8.250 nan 0.000 0.438 163 L N 0.457 121.600 121.223 -0.132 0.000 1.990 163 L HA -0.208 4.067 4.340 -0.109 0.000 0.213 163 L C 2.583 179.376 176.870 -0.129 0.000 1.072 163 L CA 1.693 56.451 54.840 -0.137 0.000 0.755 163 L CB -1.034 40.882 42.059 -0.238 0.000 0.889 163 L HN 0.423 nan 8.230 nan 0.000 0.432 164 G N -0.785 107.914 108.800 -0.168 0.000 2.469 164 G HA2 -0.300 3.595 3.960 -0.109 0.000 0.220 164 G HA3 -0.300 3.595 3.960 -0.109 0.000 0.220 164 G C 1.089 175.964 174.900 -0.042 0.000 1.136 164 G CA 1.125 46.151 45.100 -0.124 0.000 0.759 164 G HN 0.329 nan 8.290 nan 0.000 0.562 165 D N 0.529 120.931 120.400 0.004 0.000 2.084 165 D HA -0.095 4.480 4.640 -0.109 0.000 0.196 165 D C 3.057 179.377 176.300 0.033 0.000 0.985 165 D CA 1.701 55.730 54.000 0.049 0.000 0.826 165 D CB -0.385 40.494 40.800 0.131 0.000 0.978 165 D HN 0.420 nan 8.370 nan 0.000 0.456 166 S N -0.029 115.686 115.700 0.025 0.000 2.383 166 S HA -0.075 4.330 4.470 -0.109 0.000 0.227 166 S C 1.868 176.476 174.600 0.013 0.000 1.026 166 S CA 0.646 58.859 58.200 0.023 0.000 0.981 166 S CB -0.519 62.692 63.200 0.018 0.000 0.818 166 S HN 0.233 nan 8.310 nan 0.000 0.472 167 L N 0.803 122.024 121.223 -0.004 0.000 2.629 167 L HA 0.321 4.596 4.340 -0.109 0.000 0.230 167 L C 0.017 176.886 176.870 -0.003 0.000 1.151 167 L CA -0.278 54.562 54.840 0.000 0.000 0.924 167 L CB -0.604 41.449 42.059 -0.009 0.000 1.137 167 L HN 0.169 nan 8.230 nan 0.000 0.457 168 K N 1.863 122.261 120.400 -0.003 0.000 3.730 168 K HA -0.185 4.069 4.320 -0.109 0.000 0.276 168 K C -0.364 176.222 176.600 -0.024 0.000 0.904 168 K CA 0.561 56.845 56.287 -0.005 0.000 0.741 168 K CB -0.979 31.528 32.500 0.011 0.000 1.542 168 K HN 0.307 nan 8.250 nan 0.000 0.446 169 R N -0.642 119.830 120.500 -0.046 0.000 2.764 169 R HA 0.651 4.926 4.340 -0.109 0.000 0.270 169 R C -0.762 175.486 176.300 -0.086 0.000 1.014 169 R CA -0.558 55.503 56.100 -0.066 0.000 0.904 169 R CB 1.902 32.158 30.300 -0.074 0.000 1.236 169 R HN 0.275 nan 8.270 nan 0.000 0.466 170 A N 0.963 123.730 122.820 -0.088 0.000 2.294 170 A HA 0.661 4.916 4.320 -0.109 0.000 0.330 170 A C -0.504 176.995 177.584 -0.143 0.000 1.133 170 A CA -0.573 51.404 52.037 -0.100 0.000 0.836 170 A CB 1.149 20.101 19.000 -0.079 0.000 1.190 170 A HN 0.288 nan 8.150 nan 0.000 0.492 171 V N 3.416 123.232 119.914 -0.163 0.000 2.370 171 V HA 0.407 4.462 4.120 -0.109 0.000 0.283 171 V C -1.941 174.106 176.094 -0.078 0.000 1.023 171 V CA -1.260 60.913 62.300 -0.211 0.000 0.857 171 V CB 1.076 32.725 31.823 -0.291 0.000 0.985 171 V HN 0.912 nan 8.190 nan 0.000 0.443 172 P HA 0.281 nan 4.420 nan 0.000 0.272 172 P C -0.164 177.183 177.300 0.079 0.000 1.223 172 P CA -0.176 62.939 63.100 0.025 0.000 0.784 172 P CB 0.923 32.653 31.700 0.050 0.000 0.923 173 A N 2.240 125.083 122.820 0.038 0.000 2.587 173 A HA -0.004 4.250 4.320 -0.109 0.000 0.235 173 A C 0.829 178.458 177.584 0.075 0.000 1.044 173 A CA 0.720 52.786 52.037 0.049 0.000 0.754 173 A CB -0.839 18.174 19.000 0.022 0.000 0.968 173 A HN 0.746 nan 8.150 nan 0.000 0.509 174 D N -0.932 119.517 120.400 0.082 0.000 3.076 174 D HA -0.181 4.393 4.640 -0.109 0.000 0.218 174 D C -0.201 176.146 176.300 0.078 0.000 1.156 174 D CA 1.567 55.604 54.000 0.062 0.000 0.921 174 D CB -1.897 38.912 40.800 0.015 0.000 1.113 174 D HN 0.800 nan 8.370 nan 0.000 0.418 175 W N 2.955 124.239 121.300 -0.027 0.000 2.231 175 W HA 0.156 4.749 4.660 -0.111 0.000 0.341 175 W C -1.378 175.129 176.519 -0.021 0.000 1.298 175 W CA -0.639 56.689 57.345 -0.028 0.000 1.266 175 W CB 0.497 29.943 29.460 -0.023 0.000 1.172 175 W HN -0.107 nan 8.180 nan 0.000 0.568 176 P HA 0.015 nan 4.420 nan 0.000 0.256 176 P C -0.457 176.465 177.300 -0.630 0.000 1.384 176 P CA 0.595 62.741 63.100 -1.590 0.000 0.879 176 P CB 0.226 30.865 31.700 -1.769 0.000 1.403 177 N N 0.722 119.218 118.700 -0.341 0.000 2.467 177 N HA 0.047 4.722 4.740 -0.109 0.000 0.278 177 N C 0.096 175.537 175.510 -0.114 0.000 1.306 177 N CA -0.312 52.618 53.050 -0.199 0.000 0.905 177 N CB -0.432 37.962 38.487 -0.154 0.000 1.236 177 N HN 0.154 nan 8.380 nan 0.000 0.509 178 N N 1.234 119.883 118.700 -0.085 0.000 2.412 178 N HA -0.064 4.611 4.740 -0.109 0.000 0.258 178 N C 0.947 176.415 175.510 -0.070 0.000 1.236 178 N CA 0.334 53.359 53.050 -0.041 0.000 0.882 178 N CB 0.766 39.247 38.487 -0.010 0.000 1.066 178 N HN 0.132 nan 8.380 nan 0.000 0.465 179 E N 2.520 122.689 120.200 -0.052 0.000 2.265 179 E HA -0.145 4.139 4.350 -0.109 0.000 0.196 179 E C 0.995 177.550 176.600 -0.076 0.000 0.996 179 E CA 1.046 57.412 56.400 -0.056 0.000 0.832 179 E CB 0.028 29.707 29.700 -0.035 0.000 0.756 179 E HN 0.700 nan 8.360 nan 0.000 0.491 180 I N 0.212 120.724 120.570 -0.097 0.000 2.628 180 I HA 0.002 4.106 4.170 -0.109 0.000 0.255 180 I C 2.052 177.989 176.117 -0.301 0.000 1.119 180 I CA 0.646 61.854 61.300 -0.153 0.000 1.448 180 I CB 0.146 38.073 38.000 -0.122 0.000 1.133 180 I HN 0.096 nan 8.210 nan 0.000 0.438 181 I N -2.056 118.282 120.570 -0.386 0.000 3.966 181 I HA 0.536 4.641 4.170 -0.109 0.000 0.324 181 I C 1.145 177.051 176.117 -0.353 0.000 1.517 181 I CA -0.024 60.843 61.300 -0.721 0.000 1.117 181 I CB 0.170 37.300 38.000 -1.450 0.000 1.190 181 I HN 0.223 nan 8.210 nan 0.000 0.466 182 G N 3.938 112.631 108.800 -0.179 0.000 2.698 182 G HA2 -0.417 3.477 3.960 -0.109 0.000 0.337 182 G HA3 -0.417 3.477 3.960 -0.109 0.000 0.337 182 G C 0.728 175.574 174.900 -0.090 0.000 1.196 182 G CA 1.157 46.192 45.100 -0.109 0.000 0.965 182 G HN 0.776 nan 8.290 nan 0.000 0.550 183 E N 1.655 121.837 120.200 -0.030 0.000 2.474 183 E HA 0.411 4.696 4.350 -0.109 0.000 0.195 183 E C 1.300 178.143 176.600 0.406 0.000 1.039 183 E CA 0.201 56.621 56.400 0.034 0.000 0.881 183 E CB 0.056 29.738 29.700 -0.029 0.000 0.970 183 E HN 0.821 nan 8.360 nan 0.000 0.486 184 G N 1.641 110.612 108.800 0.285 0.000 2.491 184 G HA2 0.288 4.183 3.960 -0.109 0.000 0.238 184 G HA3 0.288 4.183 3.960 -0.109 0.000 0.238 184 G C -0.344 174.758 174.900 0.337 0.000 1.277 184 G CA -0.332 45.006 45.100 0.396 0.000 0.851 184 G HN 0.102 nan 8.290 nan 0.000 0.573 185 L N 1.156 122.549 121.223 0.284 0.000 2.331 185 L HA 0.464 4.739 4.340 -0.109 0.000 0.275 185 L C 0.254 177.212 176.870 0.146 0.000 1.022 185 L CA -0.853 54.045 54.840 0.097 0.000 0.812 185 L CB 1.889 43.938 42.059 -0.017 0.000 1.257 185 L HN 0.335 nan 8.230 nan 0.000 0.435 186 I N 2.024 122.622 120.570 0.047 0.000 2.365 186 I HA 0.189 4.294 4.170 -0.109 0.000 0.291 186 I C -0.159 175.940 176.117 -0.029 0.000 1.004 186 I CA -0.680 60.651 61.300 0.051 0.000 1.311 186 I CB 1.765 39.745 38.000 -0.034 0.000 1.401 186 I HN 0.195 nan 8.210 nan 0.000 0.491 187 V N 8.168 128.037 119.914 -0.075 0.000 2.488 187 V HA 0.150 4.205 4.120 -0.109 0.000 0.277 187 V C -2.003 174.045 176.094 -0.077 0.000 1.046 187 V CA -1.521 60.667 62.300 -0.187 0.000 0.986 187 V CB 0.611 32.130 31.823 -0.507 0.000 0.989 187 V HN 0.611 nan 8.190 nan 0.000 0.475 188 P HA 0.087 nan 4.420 nan 0.000 0.261 188 P C -2.471 174.860 177.300 0.051 0.000 1.173 188 P CA -0.520 62.581 63.100 0.001 0.000 0.760 188 P CB -0.246 31.458 31.700 0.007 0.000 0.783 189 P HA 0.112 nan 4.420 nan 0.000 0.267 189 P C -2.346 175.079 177.300 0.207 0.000 1.200 189 P CA -0.745 62.463 63.100 0.181 0.000 0.772 189 P CB -0.667 31.140 31.700 0.178 0.000 0.855 190 P HA 0.122 nan 4.420 nan 0.000 0.275 190 P C 0.432 177.868 177.300 0.227 0.000 1.228 190 P CA -0.054 63.191 63.100 0.241 0.000 0.786 190 P CB 0.353 32.221 31.700 0.280 0.000 0.927 191 T N -3.099 111.532 114.554 0.129 0.000 3.085 191 T HA 0.227 4.512 4.350 -0.109 0.000 0.264 191 T C 0.428 175.157 174.700 0.049 0.000 1.019 191 T CA -0.091 62.068 62.100 0.099 0.000 0.910 191 T CB -0.546 68.364 68.868 0.070 0.000 1.059 191 T HN 0.536 nan 8.240 nan 0.000 0.542 192 T N -2.228 112.337 114.554 0.019 0.000 2.883 192 T HA 0.513 4.798 4.350 -0.109 0.000 0.296 192 T C 0.505 175.148 174.700 -0.096 0.000 1.117 192 T CA -0.777 61.307 62.100 -0.027 0.000 1.006 192 T CB 2.398 71.257 68.868 -0.014 0.000 1.191 192 T HN -0.067 nan 8.240 nan 0.000 0.508 193 E N 0.219 120.349 120.200 -0.117 0.000 2.051 193 E HA -0.164 4.121 4.350 -0.109 0.000 0.192 193 E C 1.231 177.742 176.600 -0.148 0.000 0.991 193 E CA 1.543 57.836 56.400 -0.179 0.000 0.799 193 E CB -0.006 29.615 29.700 -0.131 0.000 0.748 193 E HN 0.637 nan 8.360 nan 0.000 0.449 194 D N 0.476 120.827 120.400 -0.083 0.000 2.097 194 D HA -0.176 4.399 4.640 -0.109 0.000 0.195 194 D C 2.000 178.277 176.300 -0.038 0.000 0.989 194 D CA 1.062 55.029 54.000 -0.054 0.000 0.827 194 D CB -0.294 40.489 40.800 -0.029 0.000 0.966 194 D HN 0.240 nan 8.370 nan 0.000 0.456 195 Q N 0.395 120.183 119.800 -0.020 0.000 2.096 195 Q HA -0.119 4.156 4.340 -0.109 0.000 0.204 195 Q C 2.239 178.256 176.000 0.028 0.000 0.982 195 Q CA 1.522 57.338 55.803 0.023 0.000 0.850 195 Q CB -0.180 28.588 28.738 0.051 0.000 0.901 195 Q HN 0.236 nan 8.270 nan 0.000 0.422 196 A N 1.088 123.877 122.820 -0.052 0.000 1.972 196 A HA -0.206 4.049 4.320 -0.109 0.000 0.219 196 A C 1.975 179.522 177.584 -0.063 0.000 1.169 196 A CA 1.316 53.296 52.037 -0.095 0.000 0.635 196 A CB -0.318 18.312 19.000 -0.616 0.000 0.810 196 A HN 0.212 nan 8.150 nan 0.000 0.446 197 R N -0.803 119.644 120.500 -0.088 0.000 2.057 197 R HA 0.029 4.304 4.340 -0.109 0.000 0.229 197 R C 2.450 178.757 176.300 0.012 0.000 1.136 197 R CA 1.044 57.118 56.100 -0.042 0.000 0.952 197 R CB -0.487 29.781 30.300 -0.053 0.000 0.848 197 R HN 0.459 nan 8.270 nan 0.000 0.430 198 A N 1.407 124.236 122.820 0.015 0.000 2.139 198 A HA -0.166 4.089 4.320 -0.109 0.000 0.221 198 A C 1.372 178.992 177.584 0.060 0.000 1.159 198 A CA 0.880 52.935 52.037 0.030 0.000 0.662 198 A CB -0.422 18.596 19.000 0.030 0.000 0.796 198 A HN 0.186 nan 8.150 nan 0.000 0.463 202 S N -1.610 114.030 115.700 -0.100 0.000 2.566 202 S HA 0.536 4.941 4.470 -0.109 0.000 0.277 202 S C 0.849 175.346 174.600 -0.171 0.000 1.150 202 S CA 0.473 58.578 58.200 -0.157 0.000 1.032 202 S CB 0.578 63.697 63.200 -0.136 0.000 1.157 202 S HN 1.064 nan 8.310 nan 0.000 0.507 203 G N -0.430 108.242 108.800 -0.214 0.000 2.179 203 G HA2 -0.114 3.781 3.960 -0.109 0.000 0.220 203 G HA3 -0.114 3.781 3.960 -0.109 0.000 0.220 203 G C 0.108 174.790 174.900 -0.363 0.000 0.990 203 G CA 0.550 45.537 45.100 -0.188 0.000 0.646 203 G HN 0.618 nan 8.290 nan 0.000 0.517 204 Q N -3.295 116.209 119.800 -0.493 0.000 3.301 204 Q HA -0.046 4.229 4.340 -0.109 0.000 0.184 204 Q C -0.223 175.126 176.000 -1.085 0.000 0.635 204 Q CA 1.492 56.719 55.803 -0.961 0.000 1.307 204 Q CB -1.811 26.092 28.738 -1.393 0.000 0.700 204 Q HN 1.604 nan 8.270 nan 0.000 1.176 205 Y N -1.692 118.533 120.300 -0.125 0.000 2.469 205 Y HA 0.492 4.978 4.550 -0.107 0.000 0.335 205 Y C 0.025 175.724 175.900 -0.335 0.000 1.313 205 Y CA -1.340 56.625 58.100 -0.225 0.000 1.324 205 Y CB 0.162 38.526 38.460 -0.161 0.000 1.321 205 Y HN -0.239 nan 8.280 nan 0.000 0.477 206 R N 1.004 121.241 120.500 -0.438 0.000 2.547 206 R HA 0.195 4.470 4.340 -0.109 0.000 0.269 206 R C -0.733 175.343 176.300 -0.374 0.000 0.968 206 R CA 0.490 56.250 56.100 -0.566 0.000 1.101 206 R CB -0.143 29.444 30.300 -1.190 0.000 0.898 206 R HN 0.813 nan 8.270 nan 0.000 0.416 207 c N 2.758 121.274 118.600 -0.139 0.000 2.783 207 c HA 0.342 4.846 4.570 -0.109 0.000 0.312 207 c C 1.594 175.610 174.090 -0.123 0.000 1.182 207 c CA -0.734 55.565 56.329 -0.051 0.000 1.432 207 c CB 1.752 44.253 42.510 -0.014 0.000 1.933 207 c HN 0.840 nan 8.230 nan 0.000 0.473 208 L N 0.942 121.996 121.223 -0.282 0.000 2.556 208 L HA 0.305 4.580 4.340 -0.109 0.000 0.226 208 L C 0.177 176.816 176.870 -0.385 0.000 1.089 208 L CA 1.031 55.643 54.840 -0.380 0.000 0.864 208 L CB 0.113 41.760 42.059 -0.688 0.000 1.067 208 L HN 0.715 nan 8.230 nan 0.000 0.477 209 D N -2.265 117.858 120.400 -0.460 0.000 2.755 209 D HA 0.012 4.587 4.640 -0.109 0.000 0.277 209 D C -0.116 175.917 176.300 -0.444 0.000 1.261 209 D CA -0.535 53.147 54.000 -0.529 0.000 0.759 209 D CB 0.420 40.645 40.800 -0.958 0.000 1.279 209 D HN 0.026 nan 8.370 nan 0.000 0.420 210 W N 1.171 122.409 121.300 -0.104 0.000 2.468 210 W HA -0.009 4.586 4.660 -0.108 0.000 0.262 210 W C 1.033 177.615 176.519 0.104 0.000 1.241 210 W CA 0.364 57.730 57.345 0.034 0.000 1.232 210 W CB -0.779 28.750 29.460 0.116 0.000 1.124 210 W HN 0.512 nan 8.180 nan 0.000 0.597 211 W N -1.654 119.346 121.300 -0.501 0.000 3.220 211 W HA 0.319 4.914 4.660 -0.109 0.000 0.328 211 W C -0.732 175.750 176.519 -0.061 0.000 1.205 211 W CA -0.714 56.426 57.345 -0.341 0.000 1.773 211 W CB -1.191 27.768 29.460 -0.836 0.000 1.086 211 W HN -0.221 nan 8.180 nan 0.000 0.622 212 F N 2.749 122.346 119.950 -0.588 0.000 2.686 212 F HA 0.492 4.955 4.527 -0.107 0.000 0.365 212 F C -0.970 174.760 175.800 -0.116 0.000 1.196 212 F CA -1.635 56.121 58.000 -0.406 0.000 1.198 212 F CB -0.118 38.369 39.000 -0.855 0.000 1.454 212 F HN -0.257 nan 8.300 nan 0.000 0.539 213 c N 4.303 123.117 118.600 0.357 0.000 2.614 213 c HA 0.809 5.314 4.570 -0.109 0.000 0.320 213 c C -0.895 173.415 174.090 0.367 0.000 1.200 213 c CA -0.618 55.886 56.329 0.290 0.000 1.700 213 c CB 1.616 44.197 42.510 0.119 0.000 2.275 213 c HN 0.816 nan 8.230 nan 0.000 0.492 214 W N 1.369 122.690 121.300 0.036 0.000 3.066 214 W HA 0.627 5.223 4.660 -0.107 0.000 0.330 214 W C -1.762 174.804 176.519 0.079 0.000 1.253 214 W CA -0.777 56.581 57.345 0.023 0.000 1.187 214 W CB 0.620 30.150 29.460 0.117 0.000 1.434 214 W HN 0.731 nan 8.180 nan 0.000 0.572 215 D N -0.406 120.155 120.400 0.268 0.000 2.798 215 D HA 0.526 5.101 4.640 -0.109 0.000 0.308 215 D C -0.601 175.874 176.300 0.291 0.000 1.187 215 D CA -0.528 53.559 54.000 0.144 0.000 1.033 215 D CB 1.234 42.138 40.800 0.173 0.000 1.445 215 D HN 0.281 nan 8.370 nan 0.000 0.550 216 T N -2.404 112.271 114.554 0.201 0.000 3.401 216 T HA 0.422 4.707 4.350 -0.109 0.000 0.341 216 T C -1.894 172.898 174.700 0.153 0.000 1.674 216 T CA -0.921 61.312 62.100 0.221 0.000 1.600 216 T CB 0.835 69.826 68.868 0.205 0.000 0.974 216 T HN 0.290 nan 8.240 nan 0.000 0.672 217 P HA 0.305 nan 4.420 nan 0.000 0.240 217 P C 0.533 177.890 177.300 0.095 0.000 1.190 217 P CA -0.111 63.049 63.100 0.101 0.000 0.781 217 P CB 0.093 31.844 31.700 0.086 0.000 0.931 218 A N 1.232 124.131 122.820 0.132 0.000 2.401 218 A HA 0.430 4.685 4.320 -0.109 0.000 0.259 218 A C 0.862 178.514 177.584 0.113 0.000 1.103 218 A CA -0.207 51.913 52.037 0.139 0.000 0.789 218 A CB 0.016 19.172 19.000 0.261 0.000 1.035 218 A HN 0.329 nan 8.150 nan 0.000 0.491 219 S N 1.859 117.606 115.700 0.079 0.000 2.580 219 S HA 0.107 4.512 4.470 -0.109 0.000 0.266 219 S C 1.182 175.810 174.600 0.046 0.000 1.354 219 S CA 0.333 58.564 58.200 0.052 0.000 1.008 219 S CB 0.497 63.717 63.200 0.033 0.000 0.898 219 S HN 0.875 nan 8.310 nan 0.000 0.555 220 R N 0.363 120.875 120.500 0.021 0.000 2.148 220 R HA -0.101 4.174 4.340 -0.109 0.000 0.227 220 R C 0.725 177.013 176.300 -0.020 0.000 1.103 220 R CA 1.688 57.787 56.100 -0.001 0.000 0.983 220 R CB -0.450 29.845 30.300 -0.008 0.000 0.874 220 R HN 0.739 nan 8.270 nan 0.000 0.451 221 D N 0.715 121.106 120.400 -0.015 0.000 2.162 221 D HA -0.113 4.462 4.640 -0.109 0.000 0.203 221 D C 1.172 177.447 176.300 -0.041 0.000 0.967 221 D CA 0.952 54.931 54.000 -0.034 0.000 0.840 221 D CB -0.195 40.590 40.800 -0.026 0.000 0.972 221 D HN 0.280 nan 8.370 nan 0.000 0.482 222 D N 0.594 120.995 120.400 0.001 0.000 2.097 222 D HA -0.095 4.480 4.640 -0.109 0.000 0.195 222 D C 2.352 178.675 176.300 0.037 0.000 0.989 222 D CA 0.515 54.536 54.000 0.036 0.000 0.827 222 D CB -0.236 40.624 40.800 0.100 0.000 0.966 222 D HN 0.060 nan 8.370 nan 0.000 0.456 223 V N 1.227 121.160 119.914 0.031 0.000 2.295 223 V HA -0.225 3.830 4.120 -0.109 0.000 0.246 223 V C 2.474 178.443 176.094 -0.208 0.000 1.049 223 V CA 1.762 63.999 62.300 -0.105 0.000 1.024 223 V CB -0.455 31.318 31.823 -0.083 0.000 0.648 223 V HN 0.100 nan 8.190 nan 0.000 0.447 224 E N 0.622 120.730 120.200 -0.154 0.000 2.150 224 E HA -0.238 4.047 4.350 -0.109 0.000 0.193 224 E C 2.164 178.617 176.600 -0.246 0.000 0.985 224 E CA 1.762 58.056 56.400 -0.176 0.000 0.814 224 E CB -0.287 29.340 29.700 -0.121 0.000 0.752 224 E HN 0.679 nan 8.360 nan 0.000 0.466 225 E N -0.526 119.518 120.200 -0.260 0.000 2.072 225 E HA -0.164 4.121 4.350 -0.109 0.000 0.191 225 E C 1.925 178.055 176.600 -0.783 0.000 0.985 225 E CA 1.017 57.159 56.400 -0.430 0.000 0.801 225 E CB -0.227 29.286 29.700 -0.311 0.000 0.750 225 E HN 0.326 nan 8.360 nan 0.000 0.452 226 A N 1.214 123.728 122.820 -0.511 0.000 1.902 226 A HA -0.179 4.076 4.320 -0.109 0.000 0.217 226 A C 2.196 179.551 177.584 -0.381 0.000 1.181 226 A CA 1.521 53.307 52.037 -0.420 0.000 0.623 226 A CB -0.492 18.438 19.000 -0.117 0.000 0.818 226 A HN 0.161 nan 8.150 nan 0.000 0.443 227 R N -0.271 120.016 120.500 -0.355 0.000 2.115 227 R HA -0.133 4.141 4.340 -0.109 0.000 0.230 227 R C 2.455 178.632 176.300 -0.205 0.000 1.111 227 R CA 1.418 57.363 56.100 -0.259 0.000 0.976 227 R CB -0.196 29.955 30.300 -0.248 0.000 0.870 227 R HN 0.755 nan 8.270 nan 0.000 0.445 228 R N -1.053 119.287 120.500 -0.266 0.000 2.115 228 R HA -0.132 4.143 4.340 -0.109 0.000 0.230 228 R C 1.325 177.583 176.300 -0.070 0.000 1.111 228 R CA 1.319 57.315 56.100 -0.173 0.000 0.976 228 R CB -0.644 29.548 30.300 -0.180 0.000 0.870 228 R HN 0.157 nan 8.270 nan 0.000 0.445 229 Y N 1.301 121.542 120.300 -0.098 0.000 2.128 229 Y HA -0.152 4.334 4.550 -0.107 0.000 0.284 229 Y C 2.132 177.978 175.900 -0.091 0.000 1.154 229 Y CA 0.633 58.669 58.100 -0.106 0.000 1.149 229 Y CB -0.713 37.677 38.460 -0.118 0.000 0.976 229 Y HN -0.002 nan 8.280 nan 0.000 0.505 230 L N -0.182 121.087 121.223 0.078 0.000 2.056 230 L HA -0.154 4.121 4.340 -0.109 0.000 0.207 230 L C 2.389 179.251 176.870 -0.012 0.000 1.078 230 L CA 1.502 56.350 54.840 0.013 0.000 0.749 230 L CB -0.859 41.185 42.059 -0.024 0.000 0.901 230 L HN 0.101 nan 8.230 nan 0.000 0.433 231 R N -1.072 119.410 120.500 -0.029 0.000 2.081 231 R HA -0.150 4.125 4.340 -0.109 0.000 0.235 231 R C 2.347 178.637 176.300 -0.018 0.000 1.131 231 R CA 1.275 57.356 56.100 -0.032 0.000 0.960 231 R CB -0.357 29.916 30.300 -0.044 0.000 0.856 231 R HN 0.269 nan 8.270 nan 0.000 0.436 232 R N 0.839 121.335 120.500 -0.006 0.000 2.081 232 R HA -0.106 4.169 4.340 -0.109 0.000 0.235 232 R C 2.135 178.429 176.300 -0.010 0.000 1.131 232 R CA 1.521 57.620 56.100 -0.003 0.000 0.960 232 R CB -0.233 30.074 30.300 0.011 0.000 0.856 232 R HN 0.221 nan 8.270 nan 0.000 0.436 233 A N 0.461 123.275 122.820 -0.010 0.000 1.972 233 A HA -0.083 4.172 4.320 -0.109 0.000 0.219 233 A C 2.260 179.835 177.584 -0.015 0.000 1.169 233 A CA 1.667 53.692 52.037 -0.020 0.000 0.635 233 A CB -0.584 18.405 19.000 -0.019 0.000 0.810 233 A HN 0.552 nan 8.150 nan 0.000 0.446 234 A N -0.334 122.478 122.820 -0.013 0.000 1.975 234 A HA 0.107 4.362 4.320 -0.109 0.000 0.215 234 A C 0.949 178.527 177.584 -0.011 0.000 1.170 234 A CA 0.243 52.273 52.037 -0.012 0.000 0.656 234 A CB -0.172 18.818 19.000 -0.016 0.000 0.821 234 A HN 0.612 nan 8.150 nan 0.000 0.449 235 E N 0.490 120.683 120.200 -0.011 0.000 2.383 235 E HA 0.212 4.497 4.350 -0.109 0.000 0.264 235 E C -0.242 176.355 176.600 -0.005 0.000 1.050 235 E CA -0.315 56.080 56.400 -0.009 0.000 0.896 235 E CB 0.693 30.387 29.700 -0.010 0.000 0.982 235 E HN 0.313 nan 8.360 nan 0.000 0.424 236 K N 3.473 123.871 120.400 -0.003 0.000 2.276 236 K HA 0.189 4.444 4.320 -0.109 0.000 0.283 236 K C -2.317 174.284 176.600 0.002 0.000 1.044 236 K CA -1.648 54.639 56.287 0.001 0.000 0.944 236 K CB 0.418 32.920 32.500 0.002 0.000 1.012 236 K HN 0.153 nan 8.250 nan 0.000 0.472 237 P HA 0.029 nan 4.420 nan 0.000 0.267 237 P C -0.797 176.507 177.300 0.007 0.000 1.205 237 P CA -0.080 63.024 63.100 0.006 0.000 0.765 237 P CB 1.179 32.885 31.700 0.010 0.000 0.828 238 A N 3.122 125.946 122.820 0.006 0.000 2.359 238 A HA 0.038 4.293 4.320 -0.109 0.000 0.240 238 A C 1.478 179.066 177.584 0.008 0.000 1.306 238 A CA 0.692 52.732 52.037 0.006 0.000 0.898 238 A CB -0.744 18.259 19.000 0.004 0.000 0.956 238 A HN 0.593 nan 8.150 nan 0.000 0.497 239 K N -1.175 119.232 120.400 0.011 0.000 2.755 239 K HA 0.471 4.726 4.320 -0.109 0.000 0.214 239 K C -0.874 175.736 176.600 0.016 0.000 1.572 239 K CA -0.055 56.240 56.287 0.012 0.000 1.020 239 K CB 0.473 32.980 32.500 0.012 0.000 1.905 239 K HN 0.256 nan 8.250 nan 0.000 0.467 240 L N 2.992 124.227 121.223 0.020 0.000 2.456 240 L HA -0.165 4.109 4.340 -0.109 0.000 0.574 240 L C -0.368 176.518 176.870 0.028 0.000 1.000 240 L CA -0.275 54.581 54.840 0.026 0.000 1.269 240 L CB -0.802 41.273 42.059 0.027 0.000 1.865 240 L HN 0.277 nan 8.230 nan 0.000 0.941 241 L N 0.000 121.243 121.223 0.034 0.000 2.949 241 L HA 0.000 4.275 4.340 -0.109 0.000 0.249 241 L CA 0.000 54.860 54.840 0.033 0.000 0.813 241 L CB 0.000 42.082 42.059 0.038 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502