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 3a5w_1_J DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAXXA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL YEE 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 0.000 177.236 177.300 -0.107 0.000 1.155 2 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 2 P CB 0.000 31.662 31.700 -0.063 0.000 0.726 3 G N -0.601 108.129 108.800 -0.116 0.000 2.498 3 G HA2 0.437 4.397 3.960 -0.000 0.000 0.301 3 G HA3 0.437 4.397 3.960 -0.000 0.000 0.301 3 G C -1.517 173.322 174.900 -0.101 0.000 1.577 3 G CA -0.403 44.618 45.100 -0.131 0.000 0.868 3 G HN -0.001 nan 8.290 nan 0.000 0.599 4 S N 1.190 116.855 115.700 -0.059 0.000 2.505 4 S HA 0.541 5.011 4.470 -0.000 0.000 0.280 4 S C 0.428 175.032 174.600 0.007 0.000 1.197 4 S CA -0.775 57.409 58.200 -0.028 0.000 1.138 4 S CB -0.749 62.438 63.200 -0.022 0.000 1.010 4 S HN 0.906 nan 8.310 nan 0.000 0.480 5 I N 2.402 122.989 120.570 0.028 0.000 2.499 5 I HA 0.701 4.871 4.170 -0.000 0.000 0.296 5 I C -2.297 173.881 176.117 0.101 0.000 0.992 5 I CA -2.316 59.055 61.300 0.119 0.000 1.297 5 I CB 0.689 38.802 38.000 0.189 0.000 1.410 5 I HN 0.263 nan 8.210 nan 0.000 0.507 6 P HA 0.384 nan 4.420 nan 0.000 0.274 6 P C -1.064 176.314 177.300 0.130 0.000 1.246 6 P CA -0.265 62.871 63.100 0.059 0.000 0.795 6 P CB 0.851 32.516 31.700 -0.058 0.000 1.006 7 L N 0.517 121.791 121.223 0.085 0.000 2.341 7 L HA 0.482 4.822 4.340 -0.000 0.000 0.267 7 L C 0.576 177.498 176.870 0.087 0.000 1.009 7 L CA -1.293 53.602 54.840 0.093 0.000 0.819 7 L CB 1.320 43.413 42.059 0.056 0.000 1.323 7 L HN 0.249 nan 8.230 nan 0.000 0.425 8 I N 1.908 122.529 120.570 0.085 0.000 2.752 8 I HA 0.008 4.178 4.170 -0.000 0.000 0.289 8 I C 1.310 177.451 176.117 0.039 0.000 1.197 8 I CA 1.480 62.818 61.300 0.064 0.000 1.432 8 I CB 0.318 38.350 38.000 0.053 0.000 1.359 8 I HN 0.989 nan 8.210 nan 0.000 0.571 9 G N 4.334 113.149 108.800 0.025 0.000 2.234 9 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.235 9 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.235 9 G C 0.192 175.098 174.900 0.010 0.000 0.997 9 G CA -0.406 44.700 45.100 0.010 0.000 0.623 9 G HN 0.618 nan 8.290 nan 0.000 0.514 10 E N 0.881 121.094 120.200 0.022 0.000 2.343 10 E HA 0.369 4.719 4.350 -0.000 0.000 0.269 10 E C 0.616 177.230 176.600 0.024 0.000 1.047 10 E CA -0.797 55.614 56.400 0.018 0.000 0.874 10 E CB 0.718 30.427 29.700 0.016 0.000 1.033 10 E HN 0.185 nan 8.360 nan 0.000 0.409 11 R N 1.977 122.490 120.500 0.022 0.000 2.585 11 R HA -0.022 4.318 4.340 -0.000 0.000 0.275 11 R C -0.145 176.202 176.300 0.078 0.000 1.018 11 R CA 0.154 56.282 56.100 0.047 0.000 1.072 11 R CB 0.168 30.491 30.300 0.039 0.000 0.953 11 R HN 0.404 nan 8.270 nan 0.000 0.419 12 F N 5.831 125.773 119.950 -0.014 0.000 2.578 12 F HA 0.117 4.644 4.527 -0.000 0.000 0.376 12 F C -1.602 174.201 175.800 0.005 0.000 1.085 12 F CA -1.483 56.512 58.000 -0.008 0.000 1.260 12 F CB 0.476 39.497 39.000 0.034 0.000 1.095 12 F HN 0.409 nan 8.300 nan 0.000 0.573 13 P HA -0.081 nan 4.420 nan 0.000 0.262 13 P C -1.058 176.262 177.300 0.033 0.000 1.182 13 P CA 0.179 63.156 63.100 -0.205 0.000 0.761 13 P CB 0.403 31.893 31.700 -0.350 0.000 0.795 14 E N 4.303 124.537 120.200 0.057 0.000 2.316 14 E HA 0.352 4.702 4.350 -0.000 0.000 0.275 14 E C -0.384 176.258 176.600 0.071 0.000 1.029 14 E CA -0.198 56.262 56.400 0.100 0.000 0.871 14 E CB 0.170 29.910 29.700 0.067 0.000 1.022 14 E HN 0.384 nan 8.360 nan 0.000 0.418 15 M N 1.500 121.157 119.600 0.094 0.000 2.694 15 M HA 0.395 4.875 4.480 -0.000 0.000 0.276 15 M C -1.522 174.804 176.300 0.043 0.000 1.167 15 M CA -0.928 54.407 55.300 0.058 0.000 0.849 15 M CB 1.751 34.389 32.600 0.064 0.000 1.705 15 M HN 0.247 nan 8.290 nan 0.000 0.504 16 E N 2.014 122.223 120.200 0.015 0.000 2.113 16 E HA 0.629 4.979 4.350 -0.000 0.000 0.273 16 E C -1.201 175.390 176.600 -0.014 0.000 0.924 16 E CA -0.820 55.575 56.400 -0.008 0.000 0.764 16 E CB 1.929 31.622 29.700 -0.012 0.000 1.104 16 E HN 0.591 nan 8.360 nan 0.000 0.406 17 V N 0.882 120.777 119.914 -0.032 0.000 2.769 17 V HA 0.622 4.742 4.120 -0.000 0.000 0.312 17 V C -0.142 175.923 176.094 -0.047 0.000 1.061 17 V CA -0.783 61.499 62.300 -0.029 0.000 0.931 17 V CB 1.940 33.750 31.823 -0.022 0.000 1.010 17 V HN 0.505 nan 8.190 nan 0.000 0.433 18 T N 3.426 117.958 114.554 -0.036 0.000 2.744 18 T HA 0.650 4.999 4.350 -0.000 0.000 0.291 18 T C 0.247 174.929 174.700 -0.030 0.000 0.957 18 T CA 0.092 62.166 62.100 -0.043 0.000 1.002 18 T CB 0.944 69.784 68.868 -0.047 0.000 0.919 18 T HN 1.243 nan 8.240 nan 0.000 0.468 19 T N -1.056 113.479 114.554 -0.032 0.000 2.930 19 T HA 0.390 4.740 4.350 -0.000 0.000 0.290 19 T C 0.646 175.356 174.700 0.016 0.000 1.052 19 T CA -0.938 61.161 62.100 -0.002 0.000 1.017 19 T CB 1.520 70.365 68.868 -0.039 0.000 1.137 19 T HN 0.434 nan 8.240 nan 0.000 0.511 20 D N -0.864 119.573 120.400 0.062 0.000 2.378 20 D HA -0.078 4.562 4.640 -0.000 0.000 0.227 20 D C 0.961 177.375 176.300 0.190 0.000 1.012 20 D CA 0.724 54.771 54.000 0.079 0.000 0.905 20 D CB -0.618 40.253 40.800 0.119 0.000 0.895 20 D HN 0.851 nan 8.370 nan 0.000 0.532 21 H N -0.779 118.276 119.070 -0.026 0.000 2.622 21 H HA 0.408 4.964 4.556 -0.000 0.000 0.269 21 H C 0.864 176.161 175.328 -0.052 0.000 0.977 21 H CA -0.081 55.948 56.048 -0.031 0.000 1.179 21 H CB 0.937 30.689 29.762 -0.017 0.000 1.458 21 H HN 0.301 nan 8.280 nan 0.000 0.531 22 G N 0.515 109.344 108.800 0.049 0.000 2.392 22 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.677 22 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.677 22 G C -1.083 173.782 174.900 -0.058 0.000 1.334 22 G CA -0.801 44.288 45.100 -0.019 0.000 0.961 22 G HN 0.048 nan 8.290 nan 0.000 0.616 23 V N 1.127 120.999 119.914 -0.070 0.000 2.572 23 V HA 0.516 4.635 4.120 -0.000 0.000 0.291 23 V C 1.162 177.175 176.094 -0.135 0.000 1.039 23 V CA 0.951 63.201 62.300 -0.083 0.000 1.055 23 V CB 0.267 32.054 31.823 -0.060 0.000 0.969 23 V HN 1.109 nan 8.190 nan 0.000 0.482 24 I N 1.598 122.067 120.570 -0.168 0.000 3.174 24 I HA 0.697 4.867 4.170 -0.000 0.000 0.313 24 I C -0.770 175.244 176.117 -0.171 0.000 1.155 24 I CA -1.185 59.956 61.300 -0.266 0.000 0.977 24 I CB 2.390 40.059 38.000 -0.552 0.000 1.248 24 I HN 0.426 nan 8.210 nan 0.000 0.453 25 K N 3.258 123.570 120.400 -0.147 0.000 2.274 25 K HA 0.612 4.932 4.320 -0.000 0.000 0.262 25 K C -1.665 174.909 176.600 -0.044 0.000 0.961 25 K CA -0.642 55.608 56.287 -0.061 0.000 0.833 25 K CB 1.523 34.012 32.500 -0.019 0.000 1.102 25 K HN 0.684 nan 8.250 nan 0.000 0.436 26 L N 6.153 127.374 121.223 -0.003 0.000 2.322 26 L HA 0.410 4.750 4.340 -0.000 0.000 0.279 26 L C -1.533 175.442 176.870 0.174 0.000 1.036 26 L CA -1.973 52.882 54.840 0.025 0.000 0.807 26 L CB 1.726 43.776 42.059 -0.016 0.000 1.226 26 L HN 0.560 nan 8.230 nan 0.000 0.433 27 P HA 0.033 nan 4.420 nan 0.000 0.255 27 P C 0.312 177.713 177.300 0.168 0.000 1.248 27 P CA 0.184 63.419 63.100 0.224 0.000 0.807 27 P CB 0.337 32.238 31.700 0.335 0.000 1.150 28 D N -0.139 120.320 120.400 0.097 0.000 2.191 28 D HA -0.242 4.398 4.640 -0.000 0.000 0.195 28 D C 1.824 178.123 176.300 -0.001 0.000 1.003 28 D CA 1.421 55.451 54.000 0.051 0.000 0.867 28 D CB -1.160 39.661 40.800 0.036 0.000 0.926 28 D HN 0.315 nan 8.370 nan 0.000 0.450 29 H N -1.370 117.598 119.070 -0.171 0.000 2.390 29 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 29 H C 1.288 176.378 175.328 -0.396 0.000 1.106 29 H CA 1.721 57.550 56.048 -0.366 0.000 1.297 29 H CB -0.092 29.301 29.762 -0.615 0.000 1.375 29 H HN 0.344 nan 8.280 nan 0.000 0.509 30 Y N -2.412 117.851 120.300 -0.062 0.000 2.500 30 Y HA 0.069 4.619 4.550 -0.000 0.000 0.284 30 Y C 2.552 178.462 175.900 0.016 0.000 1.118 30 Y CA 0.462 58.541 58.100 -0.034 0.000 1.241 30 Y CB 0.085 38.622 38.460 0.127 0.000 1.171 30 Y HN -0.035 nan 8.280 nan 0.000 0.540 31 V N -0.497 119.516 119.914 0.165 0.000 2.324 31 V HA -0.333 3.787 4.120 -0.000 0.000 0.250 31 V C 2.273 178.391 176.094 0.040 0.000 1.060 31 V CA 2.283 64.639 62.300 0.094 0.000 1.042 31 V CB -0.810 31.057 31.823 0.073 0.000 0.650 31 V HN 0.356 nan 8.190 nan 0.000 0.450 32 S N -0.756 114.942 115.700 -0.004 0.000 2.407 32 S HA -0.297 4.173 4.470 -0.000 0.000 0.235 32 S C 1.802 176.384 174.600 -0.029 0.000 1.036 32 S CA 1.762 59.942 58.200 -0.034 0.000 1.013 32 S CB -0.270 62.870 63.200 -0.100 0.000 0.820 32 S HN 0.750 nan 8.310 nan 0.000 0.476 33 Q N -0.751 119.034 119.800 -0.024 0.000 2.282 33 Q HA 0.310 4.649 4.340 -0.000 0.000 0.206 33 Q C 1.207 177.241 176.000 0.056 0.000 0.878 33 Q CA 0.293 56.096 55.803 0.000 0.000 0.944 33 Q CB 0.557 29.282 28.738 -0.021 0.000 1.100 33 Q HN 0.530 nan 8.270 nan 0.000 0.509 34 G N 1.880 110.724 108.800 0.072 0.000 2.203 34 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.263 34 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.263 34 G C -0.172 174.831 174.900 0.172 0.000 1.012 34 G CA 0.408 45.571 45.100 0.105 0.000 0.749 34 G HN 0.192 nan 8.290 nan 0.000 0.512 35 K N -0.873 119.649 120.400 0.204 0.000 2.143 35 K HA 0.488 4.808 4.320 -0.000 0.000 0.272 35 K C 0.244 177.054 176.600 0.351 0.000 1.001 35 K CA -0.896 55.562 56.287 0.286 0.000 0.915 35 K CB 0.763 33.433 32.500 0.284 0.000 1.047 35 K HN 0.186 nan 8.250 nan 0.000 0.458 36 W N 2.901 124.239 121.300 0.063 0.000 2.030 36 W HA 0.308 4.967 4.660 -0.000 0.000 0.360 36 W C 0.042 176.560 176.519 -0.002 0.000 1.370 36 W CA -0.074 57.271 57.345 -0.001 0.000 1.433 36 W CB 0.117 29.561 29.460 -0.027 0.000 1.204 36 W HN 0.417 nan 8.180 nan 0.000 0.649 37 F N -1.177 118.790 119.950 0.029 0.000 2.628 37 F HA 0.701 5.228 4.527 -0.000 0.000 0.309 37 F C -1.762 173.949 175.800 -0.147 0.000 1.108 37 F CA -1.712 56.123 58.000 -0.276 0.000 0.971 37 F CB 0.439 38.949 39.000 -0.817 0.000 1.279 37 F HN -0.019 nan 8.300 nan 0.000 0.441 38 V N 4.455 124.395 119.914 0.043 0.000 2.384 38 V HA 0.537 4.657 4.120 -0.000 0.000 0.287 38 V C -0.938 175.228 176.094 0.120 0.000 1.020 38 V CA -0.598 61.734 62.300 0.054 0.000 0.850 38 V CB 1.373 33.194 31.823 -0.004 0.000 0.987 38 V HN 0.815 nan 8.190 nan 0.000 0.436 39 L N 7.638 128.997 121.223 0.226 0.000 2.307 39 L HA 0.818 5.158 4.340 -0.000 0.000 0.284 39 L C -0.821 176.182 176.870 0.221 0.000 1.023 39 L CA -0.357 54.569 54.840 0.145 0.000 0.810 39 L CB 1.047 43.253 42.059 0.244 0.000 1.231 39 L HN 0.562 nan 8.230 nan 0.000 0.423 40 F N 1.988 121.901 119.950 -0.062 0.000 2.588 40 F HA 0.884 5.411 4.527 -0.000 0.000 0.310 40 F C -0.317 175.515 175.800 0.052 0.000 1.082 40 F CA -0.674 57.302 58.000 -0.039 0.000 0.929 40 F CB 1.454 40.310 39.000 -0.239 0.000 1.254 40 F HN 0.621 nan 8.300 nan 0.000 0.455 41 S N 0.943 116.761 115.700 0.198 0.000 2.638 41 S HA 0.772 5.242 4.470 -0.000 0.000 0.302 41 S C -1.469 173.332 174.600 0.335 0.000 1.096 41 S CA -0.453 57.857 58.200 0.183 0.000 0.953 41 S CB 1.813 65.118 63.200 0.175 0.000 1.107 41 S HN 1.287 nan 8.310 nan 0.000 0.503 42 H N -0.486 118.703 119.070 0.199 0.000 3.038 42 H HA 0.431 4.987 4.556 -0.000 0.000 0.362 42 H C -2.920 172.495 175.328 0.145 0.000 1.167 42 H CA -1.666 54.515 56.048 0.221 0.000 1.197 42 H CB 1.219 31.203 29.762 0.370 0.000 1.840 42 H HN 0.436 nan 8.280 nan 0.000 0.540 43 P HA -0.029 nan 4.420 nan 0.000 0.216 43 P C 0.149 177.384 177.300 -0.107 0.000 1.150 43 P CA 1.767 64.881 63.100 0.024 0.000 0.837 43 P CB 0.408 32.114 31.700 0.010 0.000 0.786 44 A N -0.846 121.914 122.820 -0.100 0.000 2.560 44 A HA 0.352 4.672 4.320 -0.000 0.000 0.300 44 A C -1.233 176.185 177.584 -0.276 0.000 1.062 44 A CA -0.733 51.174 52.037 -0.216 0.000 0.767 44 A CB 0.419 19.161 19.000 -0.430 0.000 1.288 44 A HN -0.178 nan 8.150 nan 0.000 0.396 45 D N 0.569 120.697 120.400 -0.452 0.000 2.361 45 D HA 0.436 5.076 4.640 -0.000 0.000 0.239 45 D C 0.511 176.240 176.300 -0.952 0.000 1.200 45 D CA 0.629 53.877 54.000 -1.254 0.000 0.915 45 D CB -0.122 40.153 40.800 -0.874 0.000 1.170 45 D HN 0.604 nan 8.370 nan 0.000 0.444 46 F N -1.660 117.374 119.950 -1.527 0.000 3.067 46 F HA -0.253 4.273 4.527 -0.000 0.000 0.279 46 F C 0.723 176.226 175.800 -0.495 0.000 0.945 46 F CA 0.660 58.166 58.000 -0.823 0.000 0.948 46 F CB -2.078 36.589 39.000 -0.556 0.000 0.898 46 F HN 0.229 nan 8.300 nan 0.000 0.746 47 T N -2.831 111.535 114.554 -0.314 0.000 2.887 47 T HA 0.606 4.956 4.350 -0.000 0.000 0.288 47 T C -1.386 173.306 174.700 -0.013 0.000 1.021 47 T CA -1.646 60.371 62.100 -0.137 0.000 1.000 47 T CB 2.940 71.734 68.868 -0.123 0.000 1.034 47 T HN -0.177 nan 8.240 nan 0.000 0.467 48 P HA 0.032 nan 4.420 nan 0.000 0.217 48 P C 1.677 179.045 177.300 0.113 0.000 1.154 48 P CA 0.399 63.539 63.100 0.067 0.000 0.841 48 P CB -0.095 31.631 31.700 0.042 0.000 0.788 49 V N 0.611 120.586 119.914 0.102 0.000 2.358 49 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 49 V C 2.832 179.036 176.094 0.184 0.000 1.047 49 V CA 2.041 64.414 62.300 0.122 0.000 1.035 49 V CB -1.567 30.321 31.823 0.107 0.000 0.658 49 V HN 0.157 nan 8.190 nan 0.000 0.452 50 C N -0.192 119.243 119.300 0.225 0.000 2.413 50 C HA -0.174 4.286 4.460 -0.000 0.000 0.277 50 C C 2.921 178.198 174.990 0.479 0.000 1.265 50 C CA 1.572 60.805 59.018 0.358 0.000 1.752 50 C CB -1.533 26.392 27.740 0.310 0.000 1.998 50 C HN 0.609 nan 8.230 nan 0.000 0.489 51 T N 1.227 116.023 114.554 0.405 0.000 2.777 51 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 51 T C 2.006 176.851 174.700 0.241 0.000 1.040 51 T CA 2.178 64.464 62.100 0.311 0.000 1.141 51 T CB -0.625 68.423 68.868 0.300 0.000 0.868 51 T HN 0.840 nan 8.240 nan 0.000 0.444 52 T N 1.303 115.982 114.554 0.208 0.000 2.788 52 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 52 T C 1.740 176.521 174.700 0.136 0.000 1.044 52 T CA 1.277 63.467 62.100 0.149 0.000 1.139 52 T CB -0.395 68.537 68.868 0.106 0.000 0.867 52 T HN 0.495 nan 8.240 nan 0.000 0.454 53 E N 0.360 120.666 120.200 0.177 0.000 2.047 53 E HA 0.003 4.352 4.350 -0.000 0.000 0.191 53 E C 1.917 178.648 176.600 0.218 0.000 0.987 53 E CA 1.012 57.496 56.400 0.140 0.000 0.799 53 E CB -0.342 29.456 29.700 0.163 0.000 0.752 53 E HN 0.502 nan 8.360 nan 0.000 0.449 54 F N 0.869 120.928 119.950 0.182 0.000 2.126 54 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 54 F C 2.353 178.257 175.800 0.174 0.000 1.096 54 F CA 0.892 59.013 58.000 0.202 0.000 1.255 54 F CB -0.524 38.395 39.000 -0.135 0.000 0.997 54 F HN -0.128 nan 8.300 nan 0.000 0.479 55 V N -1.397 118.654 119.914 0.229 0.000 2.358 55 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 55 V C 2.502 178.670 176.094 0.123 0.000 1.047 55 V CA 1.985 64.370 62.300 0.142 0.000 1.035 55 V CB -0.799 31.089 31.823 0.109 0.000 0.658 55 V HN 0.399 nan 8.190 nan 0.000 0.452 56 S N -0.560 115.185 115.700 0.075 0.000 2.359 56 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 56 S C 1.890 176.458 174.600 -0.053 0.000 1.035 56 S CA 1.810 59.990 58.200 -0.034 0.000 1.018 56 S CB -0.431 62.677 63.200 -0.153 0.000 0.876 56 S HN 0.513 nan 8.310 nan 0.000 0.448 57 F N 1.784 121.693 119.950 -0.069 0.000 2.134 57 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 57 F C 2.644 178.540 175.800 0.160 0.000 1.097 57 F CA 1.036 58.988 58.000 -0.080 0.000 1.264 57 F CB -0.700 38.028 39.000 -0.453 0.000 1.001 57 F HN 0.289 nan 8.300 nan 0.000 0.479 58 A N 0.122 123.201 122.820 0.433 0.000 1.902 58 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 58 A C 2.270 180.008 177.584 0.256 0.000 1.181 58 A CA 1.329 53.572 52.037 0.344 0.000 0.623 58 A CB -0.500 18.596 19.000 0.159 0.000 0.818 58 A HN 0.161 nan 8.150 nan 0.000 0.443 59 R N -0.501 120.105 120.500 0.177 0.000 2.193 59 R HA -0.031 4.309 4.340 -0.000 0.000 0.229 59 R C 1.388 177.778 176.300 0.150 0.000 1.110 59 R CA 1.215 57.394 56.100 0.130 0.000 0.988 59 R CB -0.363 29.980 30.300 0.072 0.000 0.871 59 R HN 0.531 nan 8.270 nan 0.000 0.458 60 R N -0.922 119.694 120.500 0.194 0.000 2.432 60 R HA 0.069 4.409 4.340 -0.000 0.000 0.260 60 R C 1.189 177.700 176.300 0.352 0.000 0.935 60 R CA -0.230 55.974 56.100 0.174 0.000 1.080 60 R CB 0.063 30.415 30.300 0.087 0.000 1.155 60 R HN 0.120 nan 8.270 nan 0.000 0.531 61 Y N 1.684 122.138 120.300 0.256 0.000 2.165 61 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 61 Y C 2.200 178.238 175.900 0.231 0.000 1.155 61 Y CA 1.923 60.191 58.100 0.280 0.000 1.164 61 Y CB 0.167 38.775 38.460 0.247 0.000 0.978 61 Y HN -0.014 nan 8.280 nan 0.000 0.513 62 E N 0.430 120.737 120.200 0.177 0.000 2.110 62 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 62 E C 1.681 178.289 176.600 0.012 0.000 0.988 62 E CA 1.844 58.280 56.400 0.061 0.000 0.804 62 E CB -0.374 29.388 29.700 0.104 0.000 0.745 62 E HN 0.503 nan 8.360 nan 0.000 0.458 63 D N -0.848 119.564 120.400 0.020 0.000 2.117 63 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 63 D C 1.710 177.934 176.300 -0.127 0.000 0.987 63 D CA 0.894 54.859 54.000 -0.058 0.000 0.829 63 D CB -0.380 40.334 40.800 -0.144 0.000 0.961 63 D HN 0.255 nan 8.370 nan 0.000 0.460 64 F N 1.322 121.182 119.950 -0.150 0.000 2.146 64 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 64 F C 2.646 178.332 175.800 -0.190 0.000 1.096 64 F CA 0.818 58.710 58.000 -0.180 0.000 1.275 64 F CB -0.096 38.799 39.000 -0.174 0.000 1.008 64 F HN -0.112 nan 8.300 nan 0.000 0.480 65 Q N 0.437 120.198 119.800 -0.065 0.000 2.061 65 Q HA -0.220 4.119 4.340 -0.000 0.000 0.204 65 Q C 2.234 178.211 176.000 -0.038 0.000 0.984 65 Q CA 1.593 57.333 55.803 -0.106 0.000 0.846 65 Q CB -0.658 27.958 28.738 -0.204 0.000 0.902 65 Q HN 0.459 nan 8.270 nan 0.000 0.421 66 R N 0.433 120.916 120.500 -0.029 0.000 2.159 66 R HA -0.068 4.272 4.340 -0.000 0.000 0.237 66 R C 2.244 178.529 176.300 -0.025 0.000 1.131 66 R CA 0.812 56.903 56.100 -0.015 0.000 0.982 66 R CB -0.298 30.000 30.300 -0.005 0.000 0.868 66 R HN 0.217 nan 8.270 nan 0.000 0.453 67 L N -0.234 120.962 121.223 -0.045 0.000 2.552 67 L HA 0.102 4.442 4.340 -0.000 0.000 0.227 67 L C 0.856 177.675 176.870 -0.085 0.000 1.146 67 L CA 0.377 55.165 54.840 -0.087 0.000 0.858 67 L CB -0.125 41.849 42.059 -0.142 0.000 0.969 67 L HN 0.463 nan 8.230 nan 0.000 0.451 68 G N 1.016 109.800 108.800 -0.025 0.000 2.298 68 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.287 68 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.287 68 G C -0.222 174.715 174.900 0.063 0.000 1.075 68 G CA 0.131 45.245 45.100 0.024 0.000 0.960 68 G HN 0.133 nan 8.290 nan 0.000 0.502 69 V N 0.684 120.636 119.914 0.063 0.000 2.409 69 V HA 0.432 4.552 4.120 -0.000 0.000 0.291 69 V C 0.147 176.276 176.094 0.059 0.000 1.020 69 V CA -1.130 61.243 62.300 0.121 0.000 0.848 69 V CB 1.780 33.721 31.823 0.197 0.000 0.990 69 V HN 0.356 nan 8.190 nan 0.000 0.430 70 D N 3.649 124.065 120.400 0.027 0.000 2.340 70 D HA 0.636 5.276 4.640 -0.000 0.000 0.251 70 D C -0.708 175.472 176.300 -0.201 0.000 1.080 70 D CA -0.264 53.708 54.000 -0.047 0.000 0.971 70 D CB 2.392 43.195 40.800 0.005 0.000 1.137 70 D HN 0.282 nan 8.370 nan 0.000 0.475 71 L N 1.575 122.678 121.223 -0.201 0.000 2.386 71 L HA 0.611 4.951 4.340 -0.000 0.000 0.271 71 L C -0.467 176.246 176.870 -0.261 0.000 0.993 71 L CA -0.765 53.843 54.840 -0.387 0.000 0.819 71 L CB 2.454 44.048 42.059 -0.775 0.000 1.294 71 L HN 0.230 nan 8.230 nan 0.000 0.414 72 I N 1.213 121.595 120.570 -0.312 0.000 2.586 72 I HA 0.605 4.775 4.170 -0.000 0.000 0.288 72 I C -0.042 175.740 176.117 -0.558 0.000 1.147 72 I CA -0.111 61.039 61.300 -0.251 0.000 1.047 72 I CB 1.852 39.731 38.000 -0.202 0.000 1.244 72 I HN 0.649 nan 8.210 nan 0.000 0.429 73 G N 5.931 114.415 108.800 -0.527 0.000 2.532 73 G HA2 0.676 4.636 3.960 -0.000 0.000 0.291 73 G HA3 0.676 4.636 3.960 -0.000 0.000 0.291 73 G C -1.506 173.206 174.900 -0.314 0.000 1.349 73 G CA -0.503 44.093 45.100 -0.839 0.000 1.038 73 G HN 0.628 nan 8.290 nan 0.000 0.518 74 L N -0.169 120.964 121.223 -0.150 0.000 2.641 74 L HA 0.647 4.987 4.340 -0.000 0.000 0.261 74 L C -0.428 176.379 176.870 -0.104 0.000 0.926 74 L CA -0.290 54.516 54.840 -0.056 0.000 0.917 74 L CB 1.599 43.636 42.059 -0.037 0.000 1.361 74 L HN 1.048 nan 8.230 nan 0.000 0.417 75 S N 2.624 118.251 115.700 -0.122 0.000 2.596 75 S HA 0.546 5.016 4.470 -0.000 0.000 0.270 75 S C 0.455 175.048 174.600 -0.012 0.000 1.155 75 S CA -0.086 57.941 58.200 -0.287 0.000 0.827 75 S CB 1.275 64.008 63.200 -0.777 0.000 1.130 75 S HN 1.765 nan 8.310 nan 0.000 0.467 76 V N -0.740 119.177 119.914 0.006 0.000 3.510 76 V HA 0.265 4.385 4.120 -0.000 0.000 0.270 76 V C 0.456 176.579 176.094 0.048 0.000 1.201 76 V CA 0.589 62.913 62.300 0.040 0.000 1.166 76 V CB -1.299 30.533 31.823 0.015 0.000 0.825 76 V HN 0.730 nan 8.190 nan 0.000 0.484 77 D N 1.507 121.959 120.400 0.086 0.000 2.470 77 D HA 0.341 4.981 4.640 -0.000 0.000 0.264 77 D C 0.475 176.664 176.300 -0.185 0.000 1.221 77 D CA 0.656 54.666 54.000 0.017 0.000 1.045 77 D CB 1.713 42.550 40.800 0.061 0.000 1.097 77 D HN 0.584 nan 8.370 nan 0.000 0.556 78 S N -0.950 114.626 115.700 -0.207 0.000 2.632 78 S HA 0.119 4.589 4.470 -0.000 0.000 0.267 78 S C 1.628 175.881 174.600 -0.579 0.000 1.276 78 S CA -0.618 57.428 58.200 -0.257 0.000 0.998 78 S CB 1.319 64.545 63.200 0.044 0.000 0.953 78 S HN 0.367 nan 8.310 nan 0.000 0.547 79 V N -0.769 118.820 119.914 -0.541 0.000 2.380 79 V HA -0.189 3.931 4.120 -0.000 0.000 0.251 79 V C 1.782 177.623 176.094 -0.423 0.000 1.063 79 V CA 1.741 63.719 62.300 -0.537 0.000 1.055 79 V CB -1.693 29.823 31.823 -0.512 0.000 0.657 79 V HN 0.807 nan 8.190 nan 0.000 0.455 80 F N 2.471 122.386 119.950 -0.057 0.000 2.102 80 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 80 F C 3.063 178.910 175.800 0.079 0.000 1.105 80 F CA 2.023 60.035 58.000 0.020 0.000 1.239 80 F CB -1.222 37.788 39.000 0.018 0.000 0.991 80 F HN 0.344 nan 8.300 nan 0.000 0.474 81 S N -0.727 115.111 115.700 0.231 0.000 2.447 81 S HA -0.179 4.290 4.470 -0.000 0.000 0.233 81 S C 1.872 176.655 174.600 0.304 0.000 1.006 81 S CA 1.009 59.383 58.200 0.290 0.000 0.957 81 S CB -0.671 62.679 63.200 0.250 0.000 0.773 81 S HN 0.365 nan 8.310 nan 0.000 0.507 82 H N 1.671 120.820 119.070 0.130 0.000 2.321 82 H HA 0.132 4.688 4.556 -0.000 0.000 0.300 82 H C 2.093 177.478 175.328 0.095 0.000 1.087 82 H CA 1.517 57.637 56.048 0.121 0.000 1.319 82 H CB -0.668 29.132 29.762 0.063 0.000 1.379 82 H HN 0.463 nan 8.280 nan 0.000 0.501 83 I N 0.591 121.289 120.570 0.214 0.000 2.286 83 I HA -0.195 3.975 4.170 -0.000 0.000 0.245 83 I C 2.189 178.413 176.117 0.178 0.000 1.104 83 I CA 0.908 62.296 61.300 0.147 0.000 1.397 83 I CB -0.096 37.973 38.000 0.115 0.000 1.072 83 I HN 0.048 nan 8.210 nan 0.000 0.417 84 K N -0.022 120.535 120.400 0.262 0.000 2.147 84 K HA -0.232 4.088 4.320 -0.000 0.000 0.205 84 K C 1.797 178.645 176.600 0.413 0.000 1.049 84 K CA 1.304 57.807 56.287 0.361 0.000 0.936 84 K CB -0.613 32.163 32.500 0.459 0.000 0.722 84 K HN 0.427 nan 8.250 nan 0.000 0.446 85 W N 2.773 124.015 121.300 -0.096 0.000 2.381 85 W HA -0.094 4.566 4.660 -0.000 0.000 0.301 85 W C 1.661 178.049 176.519 -0.219 0.000 1.205 85 W CA 1.175 58.153 57.345 -0.612 0.000 1.285 85 W CB -0.134 28.735 29.460 -0.984 0.000 1.133 85 W HN -0.017 nan 8.180 nan 0.000 0.521 86 K N 0.037 120.343 120.400 -0.157 0.000 2.097 86 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 86 K C 1.825 178.396 176.600 -0.047 0.000 1.049 86 K CA 1.853 58.003 56.287 -0.228 0.000 0.933 86 K CB -0.400 31.989 32.500 -0.184 0.000 0.717 86 K HN 0.270 nan 8.250 nan 0.000 0.442 87 E N 0.146 120.391 120.200 0.076 0.000 2.058 87 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 87 E C 1.808 178.535 176.600 0.212 0.000 0.997 87 E CA 1.360 57.836 56.400 0.128 0.000 0.801 87 E CB -0.216 29.588 29.700 0.173 0.000 0.746 87 E HN 0.429 nan 8.360 nan 0.000 0.450 88 W N 1.611 123.005 121.300 0.157 0.000 2.335 88 W HA -0.193 4.467 4.660 -0.000 0.000 0.311 88 W C 1.922 178.570 176.519 0.215 0.000 1.213 88 W CA 1.517 59.029 57.345 0.278 0.000 1.274 88 W CB -0.178 29.495 29.460 0.355 0.000 1.148 88 W HN -0.071 nan 8.180 nan 0.000 0.498 89 I N 0.399 121.227 120.570 0.430 0.000 2.226 89 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 89 I C 2.475 178.569 176.117 -0.038 0.000 1.100 89 I CA 1.980 63.393 61.300 0.188 0.000 1.374 89 I CB -0.811 37.175 38.000 -0.025 0.000 1.057 89 I HN 0.108 nan 8.210 nan 0.000 0.413 90 E N 1.181 121.354 120.200 -0.045 0.000 2.058 90 E HA -0.298 4.052 4.350 -0.000 0.000 0.194 90 E C 2.376 178.909 176.600 -0.111 0.000 0.997 90 E CA 1.383 57.740 56.400 -0.072 0.000 0.801 90 E CB -0.012 29.653 29.700 -0.059 0.000 0.746 90 E HN 0.298 nan 8.360 nan 0.000 0.450 91 R N -0.619 119.800 120.500 -0.135 0.000 2.073 91 R HA -0.150 4.190 4.340 -0.000 0.000 0.234 91 R C 2.192 178.221 176.300 -0.451 0.000 1.134 91 R CA 1.886 57.825 56.100 -0.267 0.000 0.952 91 R CB -0.146 29.985 30.300 -0.282 0.000 0.850 91 R HN 0.376 nan 8.270 nan 0.000 0.433 92 H N -0.917 117.853 119.070 -0.501 0.000 2.451 92 H HA 0.098 4.654 4.556 -0.000 0.000 0.294 92 H C 1.970 177.085 175.328 -0.355 0.000 1.028 92 H CA 1.192 56.906 56.048 -0.557 0.000 1.349 92 H CB 0.467 29.561 29.762 -1.112 0.000 1.444 92 H HN 0.255 nan 8.280 nan 0.000 0.538 93 I N -0.286 120.178 120.570 -0.177 0.000 3.645 93 I HA 0.087 4.257 4.170 -0.000 0.000 0.300 93 I C 1.520 177.603 176.117 -0.056 0.000 1.260 93 I CA 0.620 61.883 61.300 -0.061 0.000 1.365 93 I CB 0.436 38.445 38.000 0.014 0.000 1.077 93 I HN 0.287 nan 8.210 nan 0.000 0.439 94 G N 1.839 110.588 108.800 -0.085 0.000 2.148 94 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.254 94 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.254 94 G C 0.144 175.017 174.900 -0.046 0.000 0.981 94 G CA 0.092 45.151 45.100 -0.069 0.000 0.670 94 G HN 0.192 nan 8.290 nan 0.000 0.528 95 V N 0.758 120.648 119.914 -0.040 0.000 2.417 95 V HA 0.562 4.682 4.120 -0.000 0.000 0.291 95 V C 0.720 176.779 176.094 -0.059 0.000 1.024 95 V CA -0.962 61.320 62.300 -0.030 0.000 0.861 95 V CB 1.737 33.559 31.823 -0.002 0.000 0.985 95 V HN 0.413 nan 8.190 nan 0.000 0.436 96 R N 4.687 125.147 120.500 -0.066 0.000 2.265 96 R HA 0.411 4.751 4.340 -0.000 0.000 0.314 96 R C -0.782 175.423 176.300 -0.158 0.000 1.053 96 R CA -0.725 55.315 56.100 -0.100 0.000 0.931 96 R CB 0.649 30.900 30.300 -0.081 0.000 1.024 96 R HN 0.539 nan 8.270 nan 0.000 0.457 97 I N 8.400 128.830 120.570 -0.233 0.000 2.363 97 I HA 0.141 4.311 4.170 -0.000 0.000 0.292 97 I C -1.317 174.535 176.117 -0.442 0.000 1.075 97 I CA -2.659 58.395 61.300 -0.409 0.000 1.333 97 I CB 0.899 38.579 38.000 -0.533 0.000 1.415 97 I HN 0.607 nan 8.210 nan 0.000 0.502 98 P HA 0.064 nan 4.420 nan 0.000 0.257 98 P C -0.035 177.144 177.300 -0.201 0.000 1.241 98 P CA 0.371 63.258 63.100 -0.356 0.000 0.816 98 P CB 0.225 31.572 31.700 -0.589 0.000 1.150 99 F N 0.270 120.133 119.950 -0.144 0.000 2.497 99 F HA 0.824 5.351 4.527 -0.000 0.000 0.331 99 F C -2.682 172.887 175.800 -0.386 0.000 1.060 99 F CA -3.738 54.188 58.000 -0.124 0.000 0.989 99 F CB -0.581 38.398 39.000 -0.034 0.000 1.245 99 F HN -0.339 nan 8.300 nan 0.000 0.486 100 P HA 0.380 nan 4.420 nan 0.000 0.277 100 P C -0.881 176.340 177.300 -0.132 0.000 1.240 100 P CA -0.103 62.648 63.100 -0.582 0.000 0.798 100 P CB 1.685 33.127 31.700 -0.430 0.000 0.979 101 I N 2.564 123.067 120.570 -0.111 0.000 2.436 101 I HA 0.343 4.513 4.170 -0.000 0.000 0.289 101 I C 0.742 176.875 176.117 0.027 0.000 1.010 101 I CA -1.232 60.029 61.300 -0.064 0.000 1.098 101 I CB 1.398 39.265 38.000 -0.222 0.000 1.266 101 I HN 0.161 nan 8.210 nan 0.000 0.434 102 I N 5.151 125.731 120.570 0.016 0.000 2.821 102 I HA 0.018 4.188 4.170 -0.000 0.000 0.294 102 I C 0.858 177.127 176.117 0.253 0.000 1.210 102 I CA 0.390 61.736 61.300 0.076 0.000 1.430 102 I CB 0.265 38.273 38.000 0.012 0.000 1.356 102 I HN 0.661 nan 8.210 nan 0.000 0.563 103 A N 5.081 128.008 122.820 0.179 0.000 2.260 103 A HA 0.381 4.701 4.320 -0.000 0.000 0.308 103 A C -0.156 177.443 177.584 0.024 0.000 1.254 103 A CA -0.363 51.721 52.037 0.078 0.000 0.874 103 A CB 0.507 19.407 19.000 -0.168 0.000 1.153 103 A HN 0.745 nan 8.150 nan 0.000 0.527 104 D N 2.919 123.337 120.400 0.029 0.000 2.861 104 D HA 0.352 4.992 4.640 -0.000 0.000 0.357 104 D C -2.743 173.558 176.300 0.002 0.000 1.250 104 D CA -1.465 52.545 54.000 0.016 0.000 0.802 104 D CB 0.608 41.425 40.800 0.027 0.000 1.141 104 D HN 0.242 nan 8.370 nan 0.000 0.489 105 P HA 0.136 nan 4.420 nan 0.000 0.271 105 P C 0.486 177.778 177.300 -0.013 0.000 1.218 105 P CA 0.090 63.183 63.100 -0.011 0.000 0.780 105 P CB 1.038 32.734 31.700 -0.007 0.000 0.901 106 Q N 1.236 121.023 119.800 -0.022 0.000 4.021 106 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 106 Q C 1.034 177.022 176.000 -0.021 0.000 1.046 106 Q CA 1.854 57.644 55.803 -0.021 0.000 0.990 106 Q CB -2.012 26.719 28.738 -0.012 0.000 0.802 106 Q HN 0.917 nan 8.270 nan 0.000 1.064 107 G N -1.228 107.564 108.800 -0.014 0.000 2.159 107 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.227 107 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.227 107 G C 0.554 175.457 174.900 0.005 0.000 0.986 107 G CA 1.208 46.305 45.100 -0.005 0.000 0.651 107 G HN 0.337 nan 8.290 nan 0.000 0.523 108 T N 0.326 114.881 114.554 0.002 0.000 2.777 108 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 108 T C 2.490 177.191 174.700 0.003 0.000 1.040 108 T CA 1.748 63.848 62.100 0.001 0.000 1.141 108 T CB -0.086 68.780 68.868 -0.002 0.000 0.868 108 T HN 0.287 nan 8.240 nan 0.000 0.444 109 V N 1.614 121.534 119.914 0.009 0.000 2.379 109 V HA -0.047 4.073 4.120 -0.000 0.000 0.245 109 V C 2.935 179.042 176.094 0.021 0.000 1.044 109 V CA 1.390 63.697 62.300 0.011 0.000 1.036 109 V CB -1.211 30.624 31.823 0.021 0.000 0.664 109 V HN 0.507 nan 8.190 nan 0.000 0.453 110 A N -0.016 122.830 122.820 0.043 0.000 1.917 110 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 110 A C 2.381 180.012 177.584 0.079 0.000 1.182 110 A CA 2.326 54.411 52.037 0.080 0.000 0.633 110 A CB -0.589 18.460 19.000 0.082 0.000 0.819 110 A HN 0.469 nan 8.150 nan 0.000 0.448 111 R N -1.278 119.249 120.500 0.045 0.000 2.073 111 R HA -0.153 4.187 4.340 -0.000 0.000 0.234 111 R C 2.481 178.791 176.300 0.018 0.000 1.134 111 R CA 1.738 57.858 56.100 0.032 0.000 0.952 111 R CB -0.203 30.105 30.300 0.013 0.000 0.850 111 R HN 0.461 nan 8.270 nan 0.000 0.433 112 R N 0.608 121.105 120.500 -0.006 0.000 2.091 112 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 112 R C 1.792 178.055 176.300 -0.063 0.000 1.136 112 R CA 1.447 57.522 56.100 -0.042 0.000 0.959 112 R CB -0.324 29.938 30.300 -0.063 0.000 0.856 112 R HN 0.241 nan 8.270 nan 0.000 0.437 113 L N -0.644 120.552 121.223 -0.045 0.000 2.599 113 L HA 0.239 4.579 4.340 -0.000 0.000 0.230 113 L C 0.951 177.940 176.870 0.198 0.000 1.141 113 L CA 0.455 55.285 54.840 -0.017 0.000 0.877 113 L CB -0.344 41.639 42.059 -0.127 0.000 1.009 113 L HN 0.565 nan 8.230 nan 0.000 0.447 114 G N 1.078 109.965 108.800 0.145 0.000 2.273 114 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.280 114 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.280 114 G C 0.570 175.640 174.900 0.283 0.000 1.047 114 G CA 0.216 45.409 45.100 0.156 0.000 0.869 114 G HN 0.387 nan 8.290 nan 0.000 0.502 115 L N -0.655 120.760 121.223 0.320 0.000 2.591 115 L HA 0.236 4.575 4.340 -0.000 0.000 0.228 115 L C 0.724 177.803 176.870 0.348 0.000 1.133 115 L CA -0.039 55.042 54.840 0.402 0.000 0.880 115 L CB -0.026 42.235 42.059 0.337 0.000 1.033 115 L HN 0.183 nan 8.230 nan 0.000 0.450 116 L N -0.142 121.250 121.223 0.282 0.000 2.255 116 L HA 0.351 4.691 4.340 -0.000 0.000 0.289 116 L C 0.141 177.187 176.870 0.293 0.000 1.046 116 L CA -0.030 54.951 54.840 0.236 0.000 0.816 116 L CB -0.501 41.629 42.059 0.118 0.000 1.197 116 L HN 0.058 nan 8.230 nan 0.000 0.427 117 H N 1.199 120.291 119.070 0.037 0.000 2.885 117 H HA 0.716 5.272 4.556 -0.000 0.000 0.263 117 H C 0.492 175.826 175.328 0.010 0.000 1.564 117 H CA -0.313 55.738 56.048 0.006 0.000 1.632 117 H CB 0.482 30.240 29.762 -0.006 0.000 1.650 117 H HN 0.696 nan 8.280 nan 0.000 0.928 122 T N -1.695 112.836 114.554 -0.039 0.000 3.040 122 T HA 0.332 4.682 4.350 -0.000 0.000 0.252 122 T C 0.646 175.118 174.700 -0.380 0.000 1.064 122 T CA 0.923 62.888 62.100 -0.224 0.000 1.110 122 T CB -0.292 68.421 68.868 -0.259 0.000 0.921 122 T HN 0.561 nan 8.240 nan 0.000 0.480 123 H N 1.863 120.944 119.070 0.019 0.000 2.621 123 H HA 0.470 5.026 4.556 -0.000 0.000 0.360 123 H C 0.304 175.653 175.328 0.036 0.000 1.163 123 H CA -0.412 55.645 56.048 0.015 0.000 1.194 123 H CB 1.664 31.430 29.762 0.005 0.000 1.649 123 H HN 0.326 nan 8.280 nan 0.000 0.532 124 T N -0.985 113.662 114.554 0.156 0.000 2.802 124 T HA 0.260 4.610 4.350 -0.000 0.000 0.305 124 T C 1.040 175.814 174.700 0.122 0.000 1.053 124 T CA -0.636 61.544 62.100 0.133 0.000 1.058 124 T CB 0.336 69.279 68.868 0.125 0.000 0.988 124 T HN 0.403 nan 8.240 nan 0.000 0.539 125 V N 0.122 120.087 119.914 0.085 0.000 3.596 125 V HA 0.470 4.590 4.120 -0.000 0.000 0.288 125 V C 0.755 176.924 176.094 0.125 0.000 1.021 125 V CA -1.256 61.069 62.300 0.043 0.000 1.020 125 V CB 0.020 31.733 31.823 -0.183 0.000 1.243 125 V HN 0.910 nan 8.190 nan 0.000 0.433 126 R N 1.206 121.794 120.500 0.147 0.000 3.657 126 R HA 0.412 4.752 4.340 -0.000 0.000 0.220 126 R C 0.299 176.685 176.300 0.143 0.000 1.548 126 R CA 0.221 56.433 56.100 0.187 0.000 1.465 126 R CB -0.171 30.245 30.300 0.193 0.000 1.330 126 R HN 0.916 nan 8.270 nan 0.000 0.707 127 G N 0.489 109.353 108.800 0.106 0.000 2.476 127 G HA2 0.405 4.365 3.960 -0.000 0.000 0.269 127 G HA3 0.405 4.365 3.960 -0.000 0.000 0.269 127 G C -0.493 174.336 174.900 -0.118 0.000 1.195 127 G CA -0.309 44.687 45.100 -0.173 0.000 0.843 127 G HN 0.192 nan 8.290 nan 0.000 0.545 128 V N 1.506 121.197 119.914 -0.373 0.000 2.525 128 V HA 0.448 4.567 4.120 -0.000 0.000 0.299 128 V C -1.158 174.731 176.094 -0.341 0.000 1.034 128 V CA -0.652 61.569 62.300 -0.131 0.000 0.863 128 V CB 1.282 33.076 31.823 -0.048 0.000 0.999 128 V HN 0.573 nan 8.190 nan 0.000 0.423 129 F N 4.661 124.632 119.950 0.034 0.000 2.458 129 F HA 0.678 5.205 4.527 -0.000 0.000 0.336 129 F C 0.068 175.864 175.800 -0.006 0.000 1.114 129 F CA -0.847 57.176 58.000 0.039 0.000 0.987 129 F CB 1.582 40.678 39.000 0.160 0.000 1.130 129 F HN 0.230 nan 8.300 nan 0.000 0.458 130 I N 3.774 124.425 120.570 0.134 0.000 2.378 130 I HA 0.532 4.702 4.170 -0.000 0.000 0.291 130 I C -0.994 175.084 176.117 -0.066 0.000 0.992 130 I CA -0.758 60.581 61.300 0.065 0.000 1.154 130 I CB 1.607 39.688 38.000 0.135 0.000 1.315 130 I HN 0.229 nan 8.210 nan 0.000 0.448 131 V N 5.143 124.857 119.914 -0.333 0.000 2.577 131 V HA 0.291 4.410 4.120 -0.000 0.000 0.303 131 V C -0.420 175.252 176.094 -0.703 0.000 1.042 131 V CA -0.807 61.133 62.300 -0.600 0.000 0.872 131 V CB 1.870 32.974 31.823 -1.198 0.000 0.998 131 V HN 0.800 nan 8.190 nan 0.000 0.423 132 D N 4.368 124.236 120.400 -0.888 0.000 2.440 132 D HA 0.372 5.012 4.640 -0.000 0.000 0.269 132 D C 1.103 176.838 176.300 -0.942 0.000 1.249 132 D CA -0.014 53.004 54.000 -1.636 0.000 1.055 132 D CB 1.252 41.017 40.800 -1.725 0.000 1.104 132 D HN 0.509 nan 8.370 nan 0.000 0.561 133 A N -0.877 121.443 122.820 -0.832 0.000 2.235 133 A HA -0.008 4.312 4.320 -0.000 0.000 0.208 133 A C 1.748 179.249 177.584 -0.139 0.000 1.172 133 A CA 0.315 52.205 52.037 -0.245 0.000 0.786 133 A CB -0.502 18.498 19.000 -0.001 0.000 0.804 133 A HN 0.501 nan 8.150 nan 0.000 0.479 134 R N -1.330 119.050 120.500 -0.200 0.000 2.334 134 R HA 0.267 4.607 4.340 -0.000 0.000 0.216 134 R C 1.143 177.397 176.300 -0.076 0.000 0.905 134 R CA 0.486 56.523 56.100 -0.104 0.000 1.064 134 R CB 0.175 30.416 30.300 -0.099 0.000 1.046 134 R HN 0.561 nan 8.270 nan 0.000 0.508 135 G N 0.981 109.716 108.800 -0.107 0.000 2.141 135 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.242 135 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.242 135 G C 0.059 174.935 174.900 -0.040 0.000 0.982 135 G CA -0.038 45.045 45.100 -0.027 0.000 0.662 135 G HN 0.137 nan 8.290 nan 0.000 0.527 136 V N 1.761 121.595 119.914 -0.133 0.000 2.427 136 V HA 0.491 4.611 4.120 -0.000 0.000 0.286 136 V C 1.133 177.155 176.094 -0.119 0.000 1.034 136 V CA -0.830 61.415 62.300 -0.092 0.000 0.893 136 V CB 1.654 33.416 31.823 -0.103 0.000 0.982 136 V HN 0.311 nan 8.190 nan 0.000 0.452 137 I N 5.956 126.523 120.570 -0.005 0.000 2.587 137 I HA 0.138 4.308 4.170 -0.000 0.000 0.284 137 I C 1.272 177.395 176.117 0.010 0.000 1.134 137 I CA 0.121 61.449 61.300 0.047 0.000 1.410 137 I CB 0.401 38.505 38.000 0.174 0.000 1.392 137 I HN 0.610 nan 8.210 nan 0.000 0.545 138 R N 3.245 123.745 120.500 0.000 0.000 2.250 138 R HA 0.304 4.644 4.340 -0.000 0.000 0.194 138 R C -0.144 176.187 176.300 0.052 0.000 0.927 138 R CA 0.441 56.548 56.100 0.011 0.000 1.052 138 R CB 0.619 30.918 30.300 -0.001 0.000 1.055 138 R HN 0.589 nan 8.270 nan 0.000 0.537 139 T N 0.439 115.029 114.554 0.060 0.000 2.977 139 T HA 0.492 4.841 4.350 -0.000 0.000 0.345 139 T C -1.025 173.672 174.700 -0.006 0.000 1.562 139 T CA -0.544 61.580 62.100 0.040 0.000 1.090 139 T CB 2.356 71.255 68.868 0.052 0.000 1.383 139 T HN -0.122 nan 8.240 nan 0.000 0.484 140 M N 3.130 122.685 119.600 -0.076 0.000 2.324 140 M HA 0.587 5.067 4.480 -0.000 0.000 0.288 140 M C -1.733 174.400 176.300 -0.279 0.000 1.097 140 M CA -0.663 54.451 55.300 -0.310 0.000 0.928 140 M CB 2.248 34.693 32.600 -0.259 0.000 1.648 140 M HN 0.345 nan 8.290 nan 0.000 0.460 141 L N 2.842 123.795 121.223 -0.449 0.000 2.408 141 L HA 0.584 4.924 4.340 -0.000 0.000 0.268 141 L C -1.726 174.958 176.870 -0.309 0.000 0.986 141 L CA -0.695 54.039 54.840 -0.177 0.000 0.820 141 L CB 2.134 44.224 42.059 0.051 0.000 1.303 141 L HN 0.620 nan 8.230 nan 0.000 0.411 142 Y N 1.765 122.116 120.300 0.085 0.000 2.445 142 Y HA 0.439 4.989 4.550 0.000 0.000 0.332 142 Y C -0.793 175.146 175.900 0.065 0.000 1.037 142 Y CA -0.591 57.548 58.100 0.064 0.000 1.296 142 Y CB 1.077 39.544 38.460 0.012 0.000 1.099 142 Y HN 0.313 nan 8.280 nan 0.000 0.496 143 Y N 4.472 124.818 120.300 0.077 0.000 2.320 143 Y HA 0.440 4.990 4.550 -0.000 0.000 0.324 143 Y C -2.004 173.929 175.900 0.054 0.000 1.190 143 Y CA -2.640 55.496 58.100 0.060 0.000 1.215 143 Y CB 0.870 39.357 38.460 0.046 0.000 1.221 143 Y HN 0.327 nan 8.280 nan 0.000 0.486 144 P HA 0.050 nan 4.420 nan 0.000 0.278 144 P C 0.738 178.117 177.300 0.132 0.000 1.266 144 P CA -0.438 62.731 63.100 0.115 0.000 0.807 144 P CB 1.004 32.746 31.700 0.071 0.000 1.094 145 M N 0.919 120.579 119.600 0.100 0.000 2.267 145 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 145 M C 1.471 177.826 176.300 0.091 0.000 1.063 145 M CA 1.991 57.350 55.300 0.098 0.000 1.090 145 M CB -0.499 32.145 32.600 0.074 0.000 1.392 145 M HN 0.413 nan 8.290 nan 0.000 0.422 146 E N -0.092 120.158 120.200 0.082 0.000 2.502 146 E HA -0.013 4.337 4.350 -0.000 0.000 0.194 146 E C 0.442 177.093 176.600 0.085 0.000 1.062 146 E CA 0.222 56.665 56.400 0.072 0.000 0.867 146 E CB -0.103 29.630 29.700 0.054 0.000 0.888 146 E HN 0.494 nan 8.360 nan 0.000 0.510 147 L N 1.368 122.661 121.223 0.118 0.000 2.446 147 L HA 0.508 4.848 4.340 -0.000 0.000 0.268 147 L C -0.122 176.848 176.870 0.167 0.000 0.975 147 L CA -0.589 54.337 54.840 0.142 0.000 0.848 147 L CB 1.656 43.819 42.059 0.174 0.000 1.225 147 L HN 0.044 nan 8.230 nan 0.000 0.410 148 G N 4.008 112.870 108.800 0.102 0.000 2.544 148 G HA2 0.244 4.204 3.960 -0.000 0.000 0.242 148 G HA3 0.244 4.204 3.960 -0.000 0.000 0.242 148 G C -0.062 174.792 174.900 -0.076 0.000 1.247 148 G CA -0.384 44.734 45.100 0.030 0.000 0.840 148 G HN 0.703 nan 8.290 nan 0.000 0.578 149 R N -0.608 119.722 120.500 -0.282 0.000 2.637 149 R HA 0.286 4.625 4.340 -0.000 0.000 0.269 149 R C -0.264 175.833 176.300 -0.338 0.000 1.089 149 R CA -0.700 55.028 56.100 -0.620 0.000 1.177 149 R CB 0.786 30.691 30.300 -0.657 0.000 1.091 149 R HN 0.349 nan 8.270 nan 0.000 0.540 150 L N 2.920 123.967 121.223 -0.294 0.000 2.270 150 L HA 0.126 4.466 4.340 -0.000 0.000 0.286 150 L C 0.566 177.272 176.870 -0.273 0.000 1.059 150 L CA 0.124 54.851 54.840 -0.188 0.000 0.839 150 L CB 1.368 43.390 42.059 -0.063 0.000 1.221 150 L HN 0.532 nan 8.230 nan 0.000 0.431 151 V N 3.622 123.318 119.914 -0.365 0.000 2.407 151 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 151 V C 1.682 177.562 176.094 -0.357 0.000 1.055 151 V CA 1.889 63.890 62.300 -0.498 0.000 1.049 151 V CB -0.626 30.729 31.823 -0.780 0.000 0.662 151 V HN 0.783 nan 8.190 nan 0.000 0.455 152 D N -0.167 120.070 120.400 -0.272 0.000 2.178 152 D HA -0.193 4.446 4.640 -0.000 0.000 0.201 152 D C 2.158 178.333 176.300 -0.209 0.000 0.980 152 D CA 1.436 55.283 54.000 -0.255 0.000 0.842 152 D CB -0.022 40.700 40.800 -0.131 0.000 0.948 152 D HN 0.534 nan 8.370 nan 0.000 0.472 153 E N 1.233 121.354 120.200 -0.132 0.000 2.130 153 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 153 E C 2.075 178.621 176.600 -0.089 0.000 0.998 153 E CA 0.846 57.200 56.400 -0.075 0.000 0.806 153 E CB -0.393 29.293 29.700 -0.023 0.000 0.738 153 E HN 0.325 nan 8.360 nan 0.000 0.459 154 I N -0.119 120.377 120.570 -0.124 0.000 2.315 154 I HA -0.246 3.923 4.170 -0.000 0.000 0.248 154 I C 2.182 178.203 176.117 -0.161 0.000 1.117 154 I CA 0.775 62.037 61.300 -0.064 0.000 1.404 154 I CB -0.200 37.820 38.000 0.033 0.000 1.071 154 I HN 0.146 nan 8.210 nan 0.000 0.419 155 L N 0.131 121.080 121.223 -0.457 0.000 2.093 155 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 155 L C 2.734 179.332 176.870 -0.453 0.000 1.085 155 L CA 1.236 55.584 54.840 -0.819 0.000 0.755 155 L CB -0.560 40.521 42.059 -1.629 0.000 0.904 155 L HN 0.178 nan 8.230 nan 0.000 0.435 156 R N 0.650 121.032 120.500 -0.196 0.000 2.073 156 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 156 R C 2.334 178.667 176.300 0.054 0.000 1.134 156 R CA 1.509 57.663 56.100 0.090 0.000 0.952 156 R CB -0.264 30.110 30.300 0.124 0.000 0.850 156 R HN 0.267 nan 8.270 nan 0.000 0.433 157 I N 0.844 121.414 120.570 0.001 0.000 2.069 157 I HA -0.340 3.830 4.170 -0.000 0.000 0.237 157 I C 2.477 178.576 176.117 -0.030 0.000 1.053 157 I CA 1.826 63.131 61.300 0.009 0.000 1.311 157 I CB -0.560 37.456 38.000 0.026 0.000 1.030 157 I HN 0.118 nan 8.210 nan 0.000 0.398 158 V N -0.061 119.806 119.914 -0.079 0.000 2.231 158 V HA -0.351 3.769 4.120 -0.000 0.000 0.250 158 V C 2.523 178.434 176.094 -0.306 0.000 1.058 158 V CA 2.448 64.615 62.300 -0.221 0.000 1.022 158 V CB -1.211 30.496 31.823 -0.194 0.000 0.640 158 V HN 0.341 nan 8.190 nan 0.000 0.445 159 K N 1.853 122.151 120.400 -0.170 0.000 2.044 159 K HA -0.120 4.200 4.320 -0.000 0.000 0.210 159 K C 2.124 178.668 176.600 -0.093 0.000 1.049 159 K CA 2.222 58.465 56.287 -0.074 0.000 0.927 159 K CB -1.108 31.496 32.500 0.174 0.000 0.713 159 K HN 0.598 nan 8.250 nan 0.000 0.443 160 A N 0.508 123.283 122.820 -0.074 0.000 1.873 160 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 160 A C 2.293 179.758 177.584 -0.198 0.000 1.186 160 A CA 1.583 53.487 52.037 -0.222 0.000 0.616 160 A CB -0.731 18.176 19.000 -0.154 0.000 0.823 160 A HN 0.334 nan 8.150 nan 0.000 0.442 161 L N -0.792 120.370 121.223 -0.102 0.000 2.079 161 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 161 L C 2.617 179.493 176.870 0.009 0.000 1.081 161 L CA 1.771 56.614 54.840 0.004 0.000 0.752 161 L CB -0.346 41.810 42.059 0.161 0.000 0.896 161 L HN 0.389 nan 8.230 nan 0.000 0.433 162 K N -0.243 120.073 120.400 -0.141 0.000 2.062 162 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 162 K C 2.091 178.651 176.600 -0.066 0.000 1.051 162 K CA 0.891 57.109 56.287 -0.115 0.000 0.941 162 K CB -0.075 32.242 32.500 -0.305 0.000 0.719 162 K HN 0.224 nan 8.250 nan 0.000 0.440 163 L N 0.180 121.332 121.223 -0.118 0.000 2.079 163 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 163 L C 2.445 179.246 176.870 -0.116 0.000 1.081 163 L CA 1.450 56.216 54.840 -0.122 0.000 0.752 163 L CB -0.722 41.211 42.059 -0.210 0.000 0.896 163 L HN 0.381 nan 8.230 nan 0.000 0.433 164 G N -0.902 107.822 108.800 -0.127 0.000 2.422 164 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 164 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 164 G C 1.119 176.004 174.900 -0.025 0.000 1.140 164 G CA 0.596 45.639 45.100 -0.094 0.000 0.775 164 G HN 0.278 nan 8.290 nan 0.000 0.545 165 D N 0.546 120.956 120.400 0.016 0.000 2.123 165 D HA -0.084 4.556 4.640 -0.000 0.000 0.200 165 D C 2.995 179.318 176.300 0.038 0.000 0.976 165 D CA 1.554 55.585 54.000 0.052 0.000 0.831 165 D CB -0.181 40.695 40.800 0.127 0.000 0.974 165 D HN 0.430 nan 8.370 nan 0.000 0.469 166 S N -0.266 115.451 115.700 0.029 0.000 2.406 166 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 166 S C 1.717 176.327 174.600 0.017 0.000 1.030 166 S CA 0.310 58.526 58.200 0.027 0.000 0.958 166 S CB -0.168 63.047 63.200 0.025 0.000 0.811 166 S HN 0.037 nan 8.310 nan 0.000 0.489 167 L N 1.305 122.528 121.223 0.001 0.000 2.554 167 L HA 0.347 4.687 4.340 -0.000 0.000 0.226 167 L C 0.539 177.412 176.870 0.004 0.000 1.137 167 L CA 0.815 55.656 54.840 0.002 0.000 0.863 167 L CB -1.554 40.499 42.059 -0.011 0.000 0.985 167 L HN 0.402 nan 8.230 nan 0.000 0.451 168 K N 0.528 120.929 120.400 0.002 0.000 3.393 168 K HA -0.199 4.121 4.320 -0.000 0.000 0.272 168 K C -0.290 176.301 176.600 -0.015 0.000 1.004 168 K CA 0.333 56.621 56.287 0.002 0.000 0.764 168 K CB -0.962 31.548 32.500 0.017 0.000 1.373 168 K HN 0.125 nan 8.250 nan 0.000 0.458 169 R N -0.469 120.009 120.500 -0.035 0.000 2.740 169 R HA 0.658 4.998 4.340 -0.000 0.000 0.273 169 R C -0.585 175.668 176.300 -0.078 0.000 0.998 169 R CA -0.492 55.574 56.100 -0.056 0.000 0.900 169 R CB 1.873 32.135 30.300 -0.063 0.000 1.223 169 R HN 0.256 nan 8.270 nan 0.000 0.466 170 A N 1.282 124.055 122.820 -0.079 0.000 2.282 170 A HA 0.673 4.993 4.320 -0.000 0.000 0.319 170 A C -0.519 176.982 177.584 -0.139 0.000 1.121 170 A CA -0.530 51.450 52.037 -0.096 0.000 0.836 170 A CB 1.074 20.028 19.000 -0.077 0.000 1.146 170 A HN 0.300 nan 8.150 nan 0.000 0.494 171 V N 3.539 123.359 119.914 -0.156 0.000 2.384 171 V HA 0.388 4.508 4.120 -0.000 0.000 0.287 171 V C -1.889 174.149 176.094 -0.092 0.000 1.020 171 V CA -1.162 61.008 62.300 -0.216 0.000 0.850 171 V CB 1.253 32.895 31.823 -0.303 0.000 0.987 171 V HN 0.944 nan 8.190 nan 0.000 0.436 172 P HA 0.238 nan 4.420 nan 0.000 0.270 172 P C -0.202 177.142 177.300 0.075 0.000 1.223 172 P CA -0.185 62.930 63.100 0.026 0.000 0.785 172 P CB 0.775 32.513 31.700 0.063 0.000 0.923 173 A N 1.880 124.726 122.820 0.043 0.000 2.561 173 A HA 0.043 4.363 4.320 -0.000 0.000 0.234 173 A C 0.836 178.466 177.584 0.077 0.000 1.055 173 A CA 0.644 52.711 52.037 0.050 0.000 0.756 173 A CB -0.727 18.290 19.000 0.027 0.000 0.986 173 A HN 0.746 nan 8.150 nan 0.000 0.505 174 D N -1.221 119.227 120.400 0.081 0.000 3.077 174 D HA -0.174 4.466 4.640 -0.000 0.000 0.212 174 D C -0.241 176.108 176.300 0.081 0.000 1.125 174 D CA 1.587 55.623 54.000 0.060 0.000 0.970 174 D CB -1.838 38.973 40.800 0.018 0.000 1.110 174 D HN 0.803 nan 8.370 nan 0.000 0.419 175 W N 3.191 124.474 121.300 -0.028 0.000 2.223 175 W HA 0.251 4.911 4.660 -0.000 0.000 0.334 175 W C -1.525 174.978 176.519 -0.027 0.000 1.334 175 W CA -0.855 56.472 57.345 -0.031 0.000 1.246 175 W CB 0.628 30.072 29.460 -0.028 0.000 1.184 175 W HN -0.133 nan 8.180 nan 0.000 0.563 176 P HA 0.089 nan 4.420 nan 0.000 0.254 176 P C -0.572 176.370 177.300 -0.597 0.000 1.494 176 P CA 0.425 62.706 63.100 -1.364 0.000 0.961 176 P CB 0.326 31.076 31.700 -1.583 0.000 1.493 177 N N 0.556 119.066 118.700 -0.317 0.000 2.541 177 N HA 0.048 4.788 4.740 -0.000 0.000 0.297 177 N C -0.020 175.429 175.510 -0.102 0.000 1.503 177 N CA -0.197 52.744 53.050 -0.182 0.000 0.919 177 N CB -0.140 38.259 38.487 -0.146 0.000 1.305 177 N HN 0.213 nan 8.380 nan 0.000 0.501 178 N N 1.810 120.465 118.700 -0.076 0.000 2.458 178 N HA -0.063 4.677 4.740 -0.000 0.000 0.258 178 N C 1.182 176.658 175.510 -0.057 0.000 1.219 178 N CA 0.317 53.349 53.050 -0.031 0.000 0.902 178 N CB 1.240 39.733 38.487 0.009 0.000 1.076 178 N HN 0.335 nan 8.380 nan 0.000 0.455 179 E N 4.040 124.215 120.200 -0.043 0.000 2.204 179 E HA -0.153 4.196 4.350 -0.000 0.000 0.194 179 E C 1.324 177.882 176.600 -0.070 0.000 0.989 179 E CA 1.045 57.416 56.400 -0.050 0.000 0.824 179 E CB -0.054 29.626 29.700 -0.034 0.000 0.756 179 E HN 0.690 nan 8.360 nan 0.000 0.477 180 I N 1.388 121.905 120.570 -0.089 0.000 2.429 180 I HA -0.035 4.135 4.170 -0.000 0.000 0.247 180 I C 2.553 178.505 176.117 -0.275 0.000 1.099 180 I CA 0.875 62.079 61.300 -0.161 0.000 1.422 180 I CB -0.039 37.865 38.000 -0.161 0.000 1.112 180 I HN 0.161 nan 8.210 nan 0.000 0.430 181 I N -2.231 118.140 120.570 -0.331 0.000 4.147 181 I HA 0.545 4.715 4.170 -0.000 0.000 0.329 181 I C 1.229 177.222 176.117 -0.206 0.000 1.424 181 I CA 0.141 61.144 61.300 -0.495 0.000 1.127 181 I CB 0.211 37.483 38.000 -1.213 0.000 1.128 181 I HN 0.268 nan 8.210 nan 0.000 0.417 182 G N 3.945 112.671 108.800 -0.124 0.000 2.677 182 G HA2 -0.424 3.535 3.960 -0.000 0.000 0.321 182 G HA3 -0.424 3.535 3.960 -0.000 0.000 0.321 182 G C 0.776 175.629 174.900 -0.079 0.000 1.181 182 G CA 0.950 45.997 45.100 -0.089 0.000 0.965 182 G HN 0.778 nan 8.290 nan 0.000 0.548 183 E N 2.118 122.290 120.200 -0.048 0.000 2.479 183 E HA 0.387 4.737 4.350 -0.000 0.000 0.193 183 E C 1.309 178.107 176.600 0.331 0.000 1.049 183 E CA 0.373 56.785 56.400 0.019 0.000 0.870 183 E CB -0.212 29.445 29.700 -0.073 0.000 0.944 183 E HN 0.943 nan 8.360 nan 0.000 0.492 184 G N 1.517 110.445 108.800 0.213 0.000 2.562 184 G HA2 0.260 4.220 3.960 -0.000 0.000 0.233 184 G HA3 0.260 4.220 3.960 -0.000 0.000 0.233 184 G C -0.451 174.606 174.900 0.261 0.000 1.266 184 G CA -0.195 45.059 45.100 0.257 0.000 0.852 184 G HN 0.171 nan 8.290 nan 0.000 0.581 185 L N 0.669 122.046 121.223 0.257 0.000 2.354 185 L HA 0.502 4.842 4.340 -0.000 0.000 0.269 185 L C -0.165 176.802 176.870 0.161 0.000 1.005 185 L CA -0.880 54.020 54.840 0.100 0.000 0.819 185 L CB 2.272 44.341 42.059 0.016 0.000 1.311 185 L HN 0.347 nan 8.230 nan 0.000 0.423 186 I N 1.912 122.520 120.570 0.064 0.000 2.392 186 I HA 0.268 4.438 4.170 -0.000 0.000 0.295 186 I C -0.236 175.871 176.117 -0.018 0.000 0.985 186 I CA -0.813 60.529 61.300 0.069 0.000 1.221 186 I CB 1.995 39.974 38.000 -0.034 0.000 1.366 186 I HN 0.179 nan 8.210 nan 0.000 0.467 187 V N 7.630 127.502 119.914 -0.069 0.000 2.488 187 V HA 0.166 4.286 4.120 -0.000 0.000 0.277 187 V C -2.055 173.996 176.094 -0.072 0.000 1.046 187 V CA -1.610 60.594 62.300 -0.160 0.000 0.986 187 V CB 0.207 31.772 31.823 -0.429 0.000 0.989 187 V HN 0.601 nan 8.190 nan 0.000 0.475 188 P HA 0.095 nan 4.420 nan 0.000 0.261 188 P C -2.385 174.941 177.300 0.043 0.000 1.173 188 P CA -0.516 62.584 63.100 -0.000 0.000 0.760 188 P CB -0.287 31.418 31.700 0.008 0.000 0.783 189 P HA 0.196 nan 4.420 nan 0.000 0.272 189 P C -2.478 174.957 177.300 0.224 0.000 1.223 189 P CA -1.423 61.779 63.100 0.170 0.000 0.784 189 P CB -0.808 31.007 31.700 0.192 0.000 0.923 190 P HA 0.085 nan 4.420 nan 0.000 0.271 190 P C 0.692 178.151 177.300 0.265 0.000 1.218 190 P CA 0.158 63.417 63.100 0.265 0.000 0.780 190 P CB 0.034 31.901 31.700 0.277 0.000 0.901 191 T N -2.970 111.670 114.554 0.144 0.000 3.092 191 T HA 0.233 4.582 4.350 -0.000 0.000 0.258 191 T C 0.356 175.081 174.700 0.042 0.000 1.031 191 T CA -0.010 62.154 62.100 0.108 0.000 0.925 191 T CB -0.640 68.275 68.868 0.079 0.000 1.036 191 T HN 0.559 nan 8.240 nan 0.000 0.544 192 T N -2.018 112.536 114.554 -0.001 0.000 2.900 192 T HA 0.476 4.825 4.350 -0.000 0.000 0.303 192 T C 0.522 175.144 174.700 -0.130 0.000 1.142 192 T CA -0.753 61.317 62.100 -0.050 0.000 1.007 192 T CB 2.219 71.071 68.868 -0.027 0.000 1.156 192 T HN -0.011 nan 8.240 nan 0.000 0.490 193 E N 0.540 120.647 120.200 -0.155 0.000 2.097 193 E HA -0.184 4.165 4.350 -0.000 0.000 0.196 193 E C 1.061 177.564 176.600 -0.162 0.000 1.000 193 E CA 1.650 57.923 56.400 -0.213 0.000 0.804 193 E CB -0.007 29.601 29.700 -0.153 0.000 0.740 193 E HN 0.630 nan 8.360 nan 0.000 0.454 194 D N 0.276 120.620 120.400 -0.094 0.000 2.149 194 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 194 D C 1.898 178.174 176.300 -0.040 0.000 0.972 194 D CA 0.802 54.766 54.000 -0.059 0.000 0.835 194 D CB -0.117 40.662 40.800 -0.035 0.000 0.966 194 D HN 0.199 nan 8.370 nan 0.000 0.476 195 Q N 0.190 119.973 119.800 -0.028 0.000 2.167 195 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 195 Q C 2.121 178.136 176.000 0.026 0.000 0.970 195 Q CA 1.187 56.998 55.803 0.013 0.000 0.855 195 Q CB -0.021 28.740 28.738 0.038 0.000 0.911 195 Q HN 0.198 nan 8.270 nan 0.000 0.438 196 A N 1.230 124.020 122.820 -0.050 0.000 1.930 196 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 196 A C 2.008 179.575 177.584 -0.028 0.000 1.175 196 A CA 1.521 53.517 52.037 -0.068 0.000 0.627 196 A CB -0.426 18.252 19.000 -0.537 0.000 0.815 196 A HN 0.242 nan 8.150 nan 0.000 0.443 197 R N -0.299 120.157 120.500 -0.073 0.000 2.066 197 R HA -0.024 4.316 4.340 -0.000 0.000 0.232 197 R C 2.289 178.596 176.300 0.012 0.000 1.131 197 R CA 1.569 57.651 56.100 -0.030 0.000 0.955 197 R CB -0.510 29.763 30.300 -0.044 0.000 0.851 197 R HN 0.373 nan 8.270 nan 0.000 0.432 198 A N 1.225 124.054 122.820 0.014 0.000 1.851 198 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 198 A C 2.242 179.857 177.584 0.052 0.000 1.195 198 A CA 1.797 53.850 52.037 0.027 0.000 0.622 198 A CB -0.816 18.201 19.000 0.027 0.000 0.831 198 A HN 0.468 nan 8.150 nan 0.000 0.444 199 R N -1.338 119.218 120.500 0.093 0.000 2.140 199 R HA -0.181 4.159 4.340 -0.000 0.000 0.250 199 R C 1.950 178.323 176.300 0.122 0.000 1.150 199 R CA 2.135 58.322 56.100 0.145 0.000 0.966 199 R CB -0.280 30.151 30.300 0.219 0.000 0.869 199 R HN 0.442 nan 8.270 nan 0.000 0.445 200 M N 0.181 119.850 119.600 0.115 0.000 2.630 200 M HA -0.062 4.417 4.480 -0.000 0.000 0.254 200 M C 1.189 177.515 176.300 0.043 0.000 1.092 200 M CA 1.324 56.678 55.300 0.091 0.000 1.087 200 M CB -0.179 32.487 32.600 0.111 0.000 1.453 200 M HN 0.282 nan 8.290 nan 0.000 0.509 201 E N -0.371 119.846 120.200 0.028 0.000 2.134 201 E HA -0.049 4.300 4.350 -0.000 0.000 0.194 201 E C 1.877 178.467 176.600 -0.016 0.000 0.937 201 E CA 0.914 57.317 56.400 0.005 0.000 0.874 201 E CB 0.093 29.795 29.700 0.004 0.000 0.853 201 E HN 0.454 nan 8.360 nan 0.000 0.471 202 S N 0.831 116.518 115.700 -0.022 0.000 2.457 202 S HA -0.299 4.171 4.470 -0.000 0.000 0.269 202 S C 1.897 176.439 174.600 -0.096 0.000 1.139 202 S CA 1.814 59.977 58.200 -0.062 0.000 1.176 202 S CB -1.418 61.735 63.200 -0.077 0.000 1.088 202 S HN 0.557 nan 8.310 nan 0.000 0.443 203 G N 1.426 110.175 108.800 -0.085 0.000 2.233 203 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.270 203 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.270 203 G C 0.544 175.337 174.900 -0.178 0.000 1.011 203 G CA 0.892 45.934 45.100 -0.097 0.000 0.762 203 G HN 1.076 nan 8.290 nan 0.000 0.511 204 Q N -1.631 117.979 119.800 -0.317 0.000 2.472 204 Q HA 0.301 4.641 4.340 -0.000 0.000 0.208 204 Q C 0.479 176.121 176.000 -0.597 0.000 0.958 204 Q CA 0.532 56.045 55.803 -0.483 0.000 0.932 204 Q CB 0.090 28.455 28.738 -0.621 0.000 1.007 204 Q HN 0.664 nan 8.270 nan 0.000 0.508 205 Y N -0.161 120.072 120.300 -0.111 0.000 2.545 205 Y HA 0.480 5.030 4.550 -0.000 0.000 0.348 205 Y C -0.169 175.551 175.900 -0.299 0.000 1.002 205 Y CA -1.716 56.270 58.100 -0.191 0.000 1.039 205 Y CB 1.425 39.795 38.460 -0.150 0.000 1.271 205 Y HN -0.215 nan 8.280 nan 0.000 0.467 206 R N 0.680 120.972 120.500 -0.347 0.000 2.590 206 R HA 0.382 4.722 4.340 -0.000 0.000 0.274 206 R C -1.190 174.752 176.300 -0.598 0.000 1.061 206 R CA 0.216 55.926 56.100 -0.650 0.000 1.081 206 R CB 0.399 29.913 30.300 -1.311 0.000 0.984 206 R HN 0.595 nan 8.270 nan 0.000 0.448 207 c N 3.534 121.912 118.600 -0.370 0.000 2.782 207 c HA 0.333 4.903 4.570 -0.000 0.000 0.328 207 c C 0.217 174.224 174.090 -0.139 0.000 1.145 207 c CA -0.578 55.649 56.329 -0.170 0.000 1.358 207 c CB 1.281 43.753 42.510 -0.063 0.000 1.841 207 c HN 0.804 nan 8.230 nan 0.000 0.477 208 L N 2.387 123.507 121.223 -0.171 0.000 2.537 208 L HA 0.492 4.832 4.340 -0.000 0.000 0.224 208 L C 0.376 177.056 176.870 -0.317 0.000 1.065 208 L CA 1.419 56.099 54.840 -0.267 0.000 0.860 208 L CB -0.101 41.658 42.059 -0.500 0.000 1.086 208 L HN 0.765 nan 8.230 nan 0.000 0.482 209 D N -3.020 117.119 120.400 -0.434 0.000 2.671 209 D HA 0.064 4.704 4.640 -0.000 0.000 0.273 209 D C 0.454 176.491 176.300 -0.439 0.000 1.264 209 D CA -0.439 53.266 54.000 -0.492 0.000 0.788 209 D CB 0.421 40.696 40.800 -0.875 0.000 1.324 209 D HN 0.011 nan 8.370 nan 0.000 0.424 210 W N 1.231 122.465 121.300 -0.110 0.000 2.387 210 W HA -0.061 4.599 4.660 -0.000 0.000 0.272 210 W C 1.111 177.685 176.519 0.091 0.000 1.224 210 W CA 0.571 57.934 57.345 0.030 0.000 1.210 210 W CB -0.851 28.676 29.460 0.111 0.000 1.125 210 W HN 0.534 nan 8.180 nan 0.000 0.572 211 W N -1.532 119.407 121.300 -0.602 0.000 3.290 211 W HA 0.334 4.994 4.660 0.000 0.000 0.287 211 W C -0.399 176.037 176.519 -0.138 0.000 1.288 211 W CA -0.732 56.322 57.345 -0.485 0.000 1.725 211 W CB -1.466 27.372 29.460 -1.035 0.000 1.103 211 W HN -0.151 nan 8.180 nan 0.000 0.670 212 F N 2.374 121.974 119.950 -0.583 0.000 2.686 212 F HA 0.436 4.963 4.527 -0.000 0.000 0.365 212 F C -0.722 174.989 175.800 -0.147 0.000 1.196 212 F CA -0.409 57.348 58.000 -0.405 0.000 1.198 212 F CB 0.224 38.757 39.000 -0.779 0.000 1.454 212 F HN -0.325 nan 8.300 nan 0.000 0.539 213 c N 2.663 121.428 118.600 0.275 0.000 2.454 213 c HA 0.710 5.280 4.570 -0.000 0.000 0.336 213 c C -0.718 173.550 174.090 0.296 0.000 1.189 213 c CA -0.591 55.854 56.329 0.193 0.000 1.877 213 c CB 0.663 43.175 42.510 0.003 0.000 2.348 213 c HN 0.945 nan 8.230 nan 0.000 0.508 214 W N 2.436 123.750 121.300 0.024 0.000 2.988 214 W HA 0.752 5.412 4.660 -0.000 0.000 0.355 214 W C -1.370 175.182 176.519 0.056 0.000 1.233 214 W CA -0.568 56.783 57.345 0.009 0.000 1.176 214 W CB 0.576 30.102 29.460 0.109 0.000 1.477 214 W HN 0.671 nan 8.180 nan 0.000 0.582 215 D N -0.715 119.781 120.400 0.161 0.000 3.158 215 D HA 0.529 5.168 4.640 -0.000 0.000 0.314 215 D C -0.731 175.753 176.300 0.307 0.000 1.308 215 D CA -0.161 53.915 54.000 0.127 0.000 1.001 215 D CB 0.985 41.872 40.800 0.145 0.000 1.389 215 D HN 0.528 nan 8.370 nan 0.000 0.595 216 T N -2.567 112.110 114.554 0.205 0.000 3.542 216 T HA 0.440 4.790 4.350 -0.000 0.000 0.276 216 T C -2.140 172.650 174.700 0.149 0.000 1.412 216 T CA -0.828 61.397 62.100 0.209 0.000 1.664 216 T CB 0.757 69.740 68.868 0.191 0.000 0.863 216 T HN 0.304 nan 8.240 nan 0.000 0.661 217 P HA 0.418 nan 4.420 nan 0.000 0.261 217 P C 0.440 177.795 177.300 0.092 0.000 1.268 217 P CA -0.179 62.980 63.100 0.099 0.000 0.833 217 P CB 0.083 31.833 31.700 0.083 0.000 1.231 218 A N 0.900 123.795 122.820 0.125 0.000 2.340 218 A HA 0.507 4.827 4.320 -0.000 0.000 0.268 218 A C 0.749 178.396 177.584 0.105 0.000 1.100 218 A CA -0.222 51.892 52.037 0.129 0.000 0.803 218 A CB 0.299 19.442 19.000 0.237 0.000 1.043 218 A HN 0.284 nan 8.150 nan 0.000 0.488 219 S N 1.647 117.393 115.700 0.077 0.000 2.645 219 S HA 0.277 4.747 4.470 -0.000 0.000 0.266 219 S C 0.990 175.614 174.600 0.040 0.000 1.258 219 S CA -0.541 57.689 58.200 0.049 0.000 0.990 219 S CB 0.681 63.899 63.200 0.030 0.000 0.967 219 S HN 0.667 nan 8.310 nan 0.000 0.556 220 R N 0.631 121.142 120.500 0.017 0.000 2.120 220 R HA -0.094 4.246 4.340 -0.000 0.000 0.234 220 R C 1.381 177.667 176.300 -0.024 0.000 1.123 220 R CA 1.763 57.860 56.100 -0.005 0.000 0.975 220 R CB -0.788 29.505 30.300 -0.012 0.000 0.866 220 R HN 0.733 nan 8.270 nan 0.000 0.446 221 D N 0.715 121.104 120.400 -0.018 0.000 2.092 221 D HA -0.149 4.491 4.640 -0.000 0.000 0.193 221 D C 1.493 177.770 176.300 -0.038 0.000 0.994 221 D CA 1.408 55.388 54.000 -0.032 0.000 0.828 221 D CB -0.145 40.641 40.800 -0.023 0.000 0.963 221 D HN 0.100 nan 8.370 nan 0.000 0.450 222 D N -0.114 120.287 120.400 0.002 0.000 2.106 222 D HA -0.139 4.501 4.640 -0.000 0.000 0.191 222 D C 2.257 178.585 176.300 0.047 0.000 0.997 222 D CA 0.727 54.752 54.000 0.042 0.000 0.834 222 D CB -0.532 40.329 40.800 0.102 0.000 0.956 222 D HN 0.090 nan 8.370 nan 0.000 0.448 223 V N 1.075 121.007 119.914 0.031 0.000 2.343 223 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 223 V C 2.406 178.373 176.094 -0.212 0.000 1.051 223 V CA 1.512 63.751 62.300 -0.102 0.000 1.036 223 V CB -0.297 31.467 31.823 -0.097 0.000 0.654 223 V HN 0.165 nan 8.190 nan 0.000 0.451 224 E N -0.135 119.966 120.200 -0.164 0.000 2.230 224 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 224 E C 2.223 178.673 176.600 -0.249 0.000 0.987 224 E CA 0.814 57.102 56.400 -0.187 0.000 0.841 224 E CB 0.147 29.767 29.700 -0.133 0.000 0.783 224 E HN 0.779 nan 8.360 nan 0.000 0.481 225 E N 0.339 120.384 120.200 -0.259 0.000 2.077 225 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 225 E C 1.917 178.047 176.600 -0.783 0.000 0.989 225 E CA 1.198 57.336 56.400 -0.437 0.000 0.800 225 E CB -0.057 29.450 29.700 -0.322 0.000 0.746 225 E HN 0.172 nan 8.360 nan 0.000 0.452 226 A N 1.472 123.994 122.820 -0.498 0.000 1.902 226 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 226 A C 2.239 179.622 177.584 -0.336 0.000 1.181 226 A CA 1.365 53.182 52.037 -0.368 0.000 0.623 226 A CB -0.470 18.467 19.000 -0.105 0.000 0.818 226 A HN 0.189 nan 8.150 nan 0.000 0.443 227 R N -0.981 119.320 120.500 -0.332 0.000 2.091 227 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 227 R C 2.448 178.631 176.300 -0.195 0.000 1.136 227 R CA 1.596 57.548 56.100 -0.247 0.000 0.959 227 R CB -0.365 29.797 30.300 -0.229 0.000 0.856 227 R HN 0.540 nan 8.270 nan 0.000 0.437 228 R N 0.262 120.614 120.500 -0.247 0.000 2.117 228 R HA -0.181 4.159 4.340 -0.000 0.000 0.243 228 R C 2.027 178.274 176.300 -0.088 0.000 1.143 228 R CA 1.697 57.686 56.100 -0.185 0.000 0.968 228 R CB -0.318 29.840 30.300 -0.238 0.000 0.863 228 R HN 0.374 nan 8.270 nan 0.000 0.444 229 Y N -0.190 120.047 120.300 -0.104 0.000 2.181 229 Y HA -0.238 4.312 4.550 -0.000 0.000 0.288 229 Y C 2.146 177.987 175.900 -0.100 0.000 1.146 229 Y CA 0.692 58.722 58.100 -0.116 0.000 1.164 229 Y CB -0.077 38.303 38.460 -0.133 0.000 0.982 229 Y HN 0.075 nan 8.280 nan 0.000 0.515 230 L N -0.477 120.772 121.223 0.043 0.000 2.072 230 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 230 L C 2.519 179.376 176.870 -0.022 0.000 1.079 230 L CA 1.020 55.858 54.840 -0.003 0.000 0.752 230 L CB -0.474 41.565 42.059 -0.034 0.000 0.906 230 L HN 0.132 nan 8.230 nan 0.000 0.436 231 R N -0.107 120.370 120.500 -0.039 0.000 2.096 231 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 231 R C 2.414 178.699 176.300 -0.024 0.000 1.127 231 R CA 1.303 57.380 56.100 -0.039 0.000 0.968 231 R CB -0.256 30.013 30.300 -0.052 0.000 0.861 231 R HN 0.275 nan 8.270 nan 0.000 0.440 232 R N 0.477 120.969 120.500 -0.013 0.000 2.075 232 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 232 R C 2.109 178.400 176.300 -0.015 0.000 1.126 232 R CA 1.430 57.525 56.100 -0.009 0.000 0.963 232 R CB -0.182 30.120 30.300 0.005 0.000 0.858 232 R HN 0.194 nan 8.270 nan 0.000 0.435 233 A N 0.590 123.399 122.820 -0.017 0.000 1.902 233 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 233 A C 2.272 179.844 177.584 -0.019 0.000 1.181 233 A CA 1.691 53.712 52.037 -0.026 0.000 0.623 233 A CB -0.649 18.335 19.000 -0.026 0.000 0.818 233 A HN 0.529 nan 8.150 nan 0.000 0.443 234 A N -0.624 122.186 122.820 -0.018 0.000 2.067 234 A HA 0.092 4.412 4.320 -0.000 0.000 0.217 234 A C 1.119 178.696 177.584 -0.012 0.000 1.156 234 A CA 0.745 52.773 52.037 -0.015 0.000 0.683 234 A CB -0.249 18.739 19.000 -0.019 0.000 0.808 234 A HN 0.623 nan 8.150 nan 0.000 0.455 235 E N 0.903 121.095 120.200 -0.013 0.000 2.259 235 E HA 0.229 4.578 4.350 -0.000 0.000 0.281 235 E C -0.268 176.330 176.600 -0.004 0.000 1.037 235 E CA -0.498 55.897 56.400 -0.009 0.000 0.854 235 E CB 0.400 30.093 29.700 -0.011 0.000 1.051 235 E HN 0.258 nan 8.360 nan 0.000 0.409 236 K N 5.441 125.842 120.400 0.001 0.000 2.339 236 K HA 0.214 4.534 4.320 -0.000 0.000 0.286 236 K C -2.166 174.440 176.600 0.011 0.000 1.050 236 K CA -1.733 54.558 56.287 0.007 0.000 0.956 236 K CB 0.577 33.084 32.500 0.011 0.000 0.990 236 K HN 0.388 nan 8.250 nan 0.000 0.475 237 P HA 0.011 nan 4.420 nan 0.000 0.268 237 P C -0.412 176.901 177.300 0.021 0.000 1.205 237 P CA -0.073 63.038 63.100 0.018 0.000 0.771 237 P CB 1.093 32.809 31.700 0.026 0.000 0.858 238 A N 2.465 125.294 122.820 0.015 0.000 2.119 238 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 238 A C 0.920 178.513 177.584 0.016 0.000 1.152 238 A CA 1.240 53.285 52.037 0.014 0.000 0.708 238 A CB -0.324 18.680 19.000 0.007 0.000 0.805 238 A HN 0.433 nan 8.150 nan 0.000 0.460 239 K N 0.288 120.699 120.400 0.019 0.000 2.535 239 K HA 0.537 4.857 4.320 -0.000 0.000 0.250 239 K C -1.695 174.925 176.600 0.033 0.000 0.948 239 K CA -0.420 55.875 56.287 0.015 0.000 0.796 239 K CB 1.381 33.880 32.500 -0.002 0.000 1.216 239 K HN 0.238 nan 8.250 nan 0.000 0.432 240 L N 5.491 126.746 121.223 0.054 0.000 2.312 240 L HA 0.307 4.647 4.340 -0.000 0.000 0.281 240 L C 1.788 178.701 176.870 0.072 0.000 1.070 240 L CA -0.466 54.445 54.840 0.118 0.000 0.805 240 L CB 1.029 43.250 42.059 0.271 0.000 1.174 240 L HN 0.599 nan 8.230 nan 0.000 0.434 241 L N 2.275 123.560 121.223 0.103 0.000 2.191 241 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 241 L C 2.220 179.129 176.870 0.065 0.000 1.103 241 L CA 1.350 56.229 54.840 0.065 0.000 0.769 241 L CB -0.436 41.670 42.059 0.077 0.000 0.908 241 L HN 0.746 nan 8.230 nan 0.000 0.438 242 Y N 0.154 120.476 120.300 0.037 0.000 2.421 242 Y HA -0.158 4.392 4.550 -0.000 0.000 0.292 242 Y C 2.083 178.000 175.900 0.028 0.000 1.136 242 Y CA 0.876 59.001 58.100 0.042 0.000 1.255 242 Y CB -0.514 37.980 38.460 0.056 0.000 0.991 242 Y HN 0.148 nan 8.280 nan 0.000 0.552 243 E N 0.785 120.480 120.200 -0.841 0.000 2.070 243 E HA -0.172 4.178 4.350 -0.000 0.000 0.197 243 E C 0.985 177.377 176.600 -0.347 0.000 1.004 243 E CA 1.344 57.325 56.400 -0.698 0.000 0.805 243 E CB -0.060 29.417 29.700 -0.372 0.000 0.744 243 E HN 0.545 nan 8.360 nan 0.000 0.451 244 E N 0.000 120.076 120.200 -0.207 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.321 56.400 -0.131 0.000 0.976 244 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440