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 1yad_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELHAITDDS KPVEELARII ITIQNEVDFI HIRERSKSAA DILKLLDLIF DATA SEQUENCE EGGIDKRKLV MNGRVDIALF STIHRVQLPS GSFSPKQIRA RFPHLHIGRS DATA SEQUENCE VHSLEEAVQA EKEDADYVLF GHVFXXXXXX XXXXRGVSLL SDIKQRISIP DATA SEQUENCE VIAIGGMTPD RLRDVKQAGA DGIAVMSGIF SSAEPLEAAR RYSRKLKEMR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.364 176.300 0.107 0.000 1.140 1 M CA 0.000 55.353 55.300 0.088 0.000 0.988 1 M CB 0.000 32.652 32.600 0.087 0.000 1.302 2 E N 2.130 122.424 120.200 0.156 0.000 2.349 2 E HA 0.538 4.888 4.350 -0.000 0.000 0.262 2 E C -1.110 175.644 176.600 0.256 0.000 1.088 2 E CA -0.788 55.739 56.400 0.213 0.000 0.899 2 E CB 1.676 31.603 29.700 0.379 0.000 1.044 2 E HN 0.354 nan 8.360 nan 0.000 0.420 3 L N 2.340 123.692 121.223 0.216 0.000 2.343 3 L HA 0.245 4.585 4.340 -0.000 0.000 0.278 3 L C -1.348 175.658 176.870 0.225 0.000 0.996 3 L CA -0.320 54.632 54.840 0.188 0.000 0.831 3 L CB 0.887 42.993 42.059 0.078 0.000 1.232 3 L HN 0.510 nan 8.230 nan 0.000 0.413 4 H N 4.475 123.587 119.070 0.070 0.000 2.476 4 H HA 0.694 5.250 4.556 0.000 0.000 0.328 4 H C -0.579 174.756 175.328 0.011 0.000 1.073 4 H CA -0.830 55.285 56.048 0.110 0.000 1.229 4 H CB 1.820 31.613 29.762 0.051 0.000 1.432 4 H HN 0.810 nan 8.280 nan 0.000 0.477 5 A N 5.137 128.072 122.820 0.192 0.000 2.274 5 A HA 0.416 4.736 4.320 -0.000 0.000 0.309 5 A C -0.194 177.555 177.584 0.276 0.000 1.226 5 A CA -0.651 51.511 52.037 0.207 0.000 0.853 5 A CB 0.335 19.462 19.000 0.212 0.000 1.146 5 A HN 0.527 nan 8.150 nan 0.000 0.518 6 I N 3.153 123.855 120.570 0.220 0.000 2.362 6 I HA 0.254 4.424 4.170 -0.000 0.000 0.289 6 I C 1.105 177.131 176.117 -0.152 0.000 0.994 6 I CA -0.134 61.204 61.300 0.063 0.000 1.158 6 I CB 0.952 38.936 38.000 -0.028 0.000 1.315 6 I HN 0.801 nan 8.210 nan 0.000 0.451 7 T N 1.196 115.494 114.554 -0.426 0.000 2.855 7 T HA 0.043 4.393 4.350 -0.000 0.000 0.314 7 T C 0.721 175.087 174.700 -0.556 0.000 1.077 7 T CA -0.360 61.134 62.100 -1.009 0.000 1.095 7 T CB 0.787 69.298 68.868 -0.596 0.000 0.987 7 T HN 0.661 nan 8.240 nan 0.000 0.546 8 D N -0.882 119.198 120.400 -0.533 0.000 2.363 8 D HA 0.066 4.706 4.640 -0.000 0.000 0.214 8 D C 0.451 176.682 176.300 -0.115 0.000 1.093 8 D CA -0.159 53.721 54.000 -0.199 0.000 0.837 8 D CB -0.621 40.138 40.800 -0.068 0.000 0.948 8 D HN 0.728 nan 8.370 nan 0.000 0.507 9 D N 0.232 120.552 120.400 -0.132 0.000 2.697 9 D HA -0.218 4.422 4.640 -0.000 0.000 0.235 9 D C 0.116 176.389 176.300 -0.045 0.000 1.167 9 D CA 1.243 55.198 54.000 -0.075 0.000 0.656 9 D CB -1.294 39.473 40.800 -0.055 0.000 1.025 9 D HN 0.295 nan 8.370 nan 0.000 0.419 10 S N -1.856 113.821 115.700 -0.039 0.000 2.702 10 S HA 0.189 4.659 4.470 -0.000 0.000 0.257 10 S C 0.336 174.935 174.600 -0.002 0.000 0.981 10 S CA -0.661 57.531 58.200 -0.013 0.000 1.414 10 S CB 0.415 63.614 63.200 -0.002 0.000 1.239 10 S HN 0.234 nan 8.310 nan 0.000 0.676 11 K N 1.636 122.033 120.400 -0.005 0.000 2.281 11 K HA 0.685 5.005 4.320 -0.000 0.000 0.242 11 K C -3.157 173.445 176.600 0.003 0.000 0.971 11 K CA -2.369 53.925 56.287 0.011 0.000 0.834 11 K CB 1.187 33.708 32.500 0.035 0.000 1.181 11 K HN 0.001 nan 8.250 nan 0.000 0.435 12 P HA -0.076 nan 4.420 nan 0.000 0.272 12 P C 0.949 178.251 177.300 0.004 0.000 1.223 12 P CA -0.415 62.687 63.100 0.005 0.000 0.784 12 P CB 0.603 32.308 31.700 0.008 0.000 0.923 13 V N 0.251 120.163 119.914 -0.003 0.000 2.392 13 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 13 V C 1.600 177.694 176.094 0.001 0.000 1.059 13 V CA 1.892 64.188 62.300 -0.008 0.000 1.051 13 V CB -1.447 30.366 31.823 -0.017 0.000 0.658 13 V HN 0.324 nan 8.190 nan 0.000 0.455 14 E N 0.883 121.086 120.200 0.005 0.000 2.038 14 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 14 E C 2.278 178.890 176.600 0.020 0.000 1.000 14 E CA 1.937 58.343 56.400 0.010 0.000 0.803 14 E CB -0.456 29.250 29.700 0.010 0.000 0.750 14 E HN 0.866 nan 8.360 nan 0.000 0.448 15 E N 0.050 120.266 120.200 0.026 0.000 2.072 15 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 15 E C 2.014 178.651 176.600 0.062 0.000 0.985 15 E CA 0.739 57.163 56.400 0.039 0.000 0.801 15 E CB -0.069 29.655 29.700 0.040 0.000 0.750 15 E HN 0.158 nan 8.360 nan 0.000 0.452 16 L N 1.088 122.347 121.223 0.060 0.000 2.046 16 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 16 L C 2.301 179.228 176.870 0.094 0.000 1.077 16 L CA 2.234 57.128 54.840 0.091 0.000 0.747 16 L CB -0.852 41.225 42.059 0.031 0.000 0.896 16 L HN 0.184 nan 8.230 nan 0.000 0.432 17 A N -0.341 122.507 122.820 0.046 0.000 1.883 17 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 17 A C 2.410 180.022 177.584 0.048 0.000 1.186 17 A CA 2.020 54.076 52.037 0.032 0.000 0.624 17 A CB -0.586 18.417 19.000 0.004 0.000 0.822 17 A HN 0.522 nan 8.150 nan 0.000 0.444 18 R N -0.531 119.996 120.500 0.046 0.000 2.080 18 R HA -0.117 4.223 4.340 -0.000 0.000 0.236 18 R C 2.070 178.398 176.300 0.046 0.000 1.137 18 R CA 1.808 57.932 56.100 0.039 0.000 0.943 18 R CB -0.593 29.726 30.300 0.033 0.000 0.846 18 R HN 0.602 nan 8.270 nan 0.000 0.431 19 I N 0.649 121.262 120.570 0.071 0.000 2.163 19 I HA -0.304 3.866 4.170 -0.000 0.000 0.243 19 I C 2.357 178.509 176.117 0.059 0.000 1.085 19 I CA 1.416 62.750 61.300 0.057 0.000 1.347 19 I CB -0.359 37.711 38.000 0.117 0.000 1.044 19 I HN 0.159 nan 8.210 nan 0.000 0.408 20 I N 0.571 121.229 120.570 0.146 0.000 2.208 20 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 20 I C 2.477 178.637 176.117 0.071 0.000 1.097 20 I CA 1.325 62.714 61.300 0.147 0.000 1.363 20 I CB -0.278 37.815 38.000 0.154 0.000 1.051 20 I HN 0.197 nan 8.210 nan 0.000 0.413 21 I N 0.541 121.142 120.570 0.052 0.000 2.226 21 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 21 I C 2.602 178.730 176.117 0.017 0.000 1.100 21 I CA 1.811 63.132 61.300 0.036 0.000 1.374 21 I CB -1.621 36.398 38.000 0.032 0.000 1.057 21 I HN 0.255 nan 8.210 nan 0.000 0.413 22 T N 2.081 116.639 114.554 0.007 0.000 2.788 22 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 22 T C 1.779 176.463 174.700 -0.026 0.000 1.044 22 T CA 1.553 63.646 62.100 -0.011 0.000 1.139 22 T CB -0.314 68.542 68.868 -0.019 0.000 0.867 22 T HN 0.555 nan 8.240 nan 0.000 0.454 23 I N 0.558 121.104 120.570 -0.040 0.000 3.883 23 I HA 0.121 4.291 4.170 -0.000 0.000 0.326 23 I C 2.371 178.470 176.117 -0.031 0.000 1.283 23 I CA -0.018 61.248 61.300 -0.056 0.000 1.161 23 I CB -0.601 37.325 38.000 -0.123 0.000 1.012 23 I HN 0.192 nan 8.210 nan 0.000 0.421 24 Q N 2.211 122.005 119.800 -0.010 0.000 2.133 24 Q HA -0.272 4.068 4.340 -0.000 0.000 0.208 24 Q C 1.063 177.045 176.000 -0.031 0.000 0.991 24 Q CA 2.574 58.373 55.803 -0.007 0.000 0.867 24 Q CB -1.033 27.710 28.738 0.008 0.000 0.911 24 Q HN 0.669 nan 8.270 nan 0.000 0.417 25 N N -0.146 118.537 118.700 -0.029 0.000 2.461 25 N HA -0.041 4.699 4.740 -0.000 0.000 0.188 25 N C 0.748 176.236 175.510 -0.037 0.000 1.134 25 N CA 0.431 53.459 53.050 -0.036 0.000 0.878 25 N CB 0.272 38.743 38.487 -0.026 0.000 0.972 25 N HN 0.222 nan 8.380 nan 0.000 0.456 26 E N 0.143 120.323 120.200 -0.033 0.000 2.489 26 E HA 0.061 4.411 4.350 -0.000 0.000 0.204 26 E C -0.204 176.382 176.600 -0.023 0.000 1.006 26 E CA -0.090 56.297 56.400 -0.022 0.000 0.936 26 E CB 0.636 30.328 29.700 -0.013 0.000 1.002 26 E HN 0.188 nan 8.360 nan 0.000 0.488 27 V N -2.833 117.054 119.914 -0.045 0.000 3.126 27 V HA 0.491 4.611 4.120 -0.000 0.000 0.314 27 V C 0.394 176.401 176.094 -0.144 0.000 1.138 27 V CA -0.722 61.544 62.300 -0.056 0.000 1.034 27 V CB 2.094 33.904 31.823 -0.022 0.000 1.075 27 V HN -0.203 nan 8.190 nan 0.000 0.442 28 D N -0.011 120.258 120.400 -0.219 0.000 2.262 28 D HA 0.237 4.877 4.640 -0.000 0.000 0.212 28 D C -0.302 175.438 176.300 -0.934 0.000 0.964 28 D CA 1.602 55.275 54.000 -0.544 0.000 0.875 28 D CB 0.495 40.990 40.800 -0.508 0.000 0.996 28 D HN 0.483 nan 8.370 nan 0.000 0.497 29 F N -0.185 119.649 119.950 -0.193 0.000 2.613 29 F HA 0.482 5.009 4.527 -0.000 0.000 0.310 29 F C -0.461 175.375 175.800 0.061 0.000 1.085 29 F CA -0.920 57.000 58.000 -0.132 0.000 0.945 29 F CB 1.999 40.799 39.000 -0.334 0.000 1.298 29 F HN -0.367 nan 8.300 nan 0.000 0.455 30 I N 1.971 122.752 120.570 0.351 0.000 2.468 30 I HA 0.278 4.448 4.170 -0.000 0.000 0.285 30 I C -0.884 175.456 176.117 0.373 0.000 1.039 30 I CA -0.475 61.030 61.300 0.340 0.000 1.074 30 I CB 1.569 39.710 38.000 0.235 0.000 1.228 30 I HN 0.555 nan 8.210 nan 0.000 0.436 31 H N 6.391 125.563 119.070 0.169 0.000 2.604 31 H HA 0.364 4.920 4.556 -0.000 0.000 0.306 31 H C -0.421 174.934 175.328 0.045 0.000 1.075 31 H CA -0.970 55.151 56.048 0.121 0.000 1.357 31 H CB 1.884 31.725 29.762 0.131 0.000 1.426 31 H HN 0.274 nan 8.280 nan 0.000 0.470 32 I N 3.940 124.584 120.570 0.124 0.000 2.308 32 I HA 0.074 4.244 4.170 -0.000 0.000 0.293 32 I C 0.830 176.965 176.117 0.030 0.000 1.078 32 I CA 0.361 61.682 61.300 0.035 0.000 1.292 32 I CB 0.212 38.221 38.000 0.016 0.000 1.423 32 I HN 0.526 nan 8.210 nan 0.000 0.493 33 R N 4.958 125.451 120.500 -0.011 0.000 2.983 33 R HA 0.207 4.547 4.340 -0.000 0.000 0.300 33 R C -0.412 175.861 176.300 -0.045 0.000 1.367 33 R CA -0.198 55.897 56.100 -0.008 0.000 1.564 33 R CB 0.439 30.742 30.300 0.007 0.000 1.314 33 R HN 0.373 nan 8.270 nan 0.000 0.622 34 E N 2.044 122.219 120.200 -0.041 0.000 2.280 34 E HA 0.074 4.424 4.350 -0.000 0.000 0.279 34 E C 0.460 177.045 176.600 -0.025 0.000 1.325 34 E CA -0.183 56.189 56.400 -0.046 0.000 1.486 34 E CB 0.483 30.154 29.700 -0.049 0.000 1.466 34 E HN 0.388 nan 8.360 nan 0.000 0.473 35 R N 0.257 120.743 120.500 -0.022 0.000 2.139 35 R HA -0.139 4.201 4.340 -0.000 0.000 0.243 35 R C 1.827 178.119 176.300 -0.014 0.000 1.145 35 R CA 1.696 57.787 56.100 -0.015 0.000 0.976 35 R CB -0.212 30.077 30.300 -0.017 0.000 0.866 35 R HN 0.172 nan 8.270 nan 0.000 0.449 36 S N -0.160 115.530 115.700 -0.017 0.000 2.577 36 S HA 0.148 4.618 4.470 -0.000 0.000 0.219 36 S C 0.337 174.930 174.600 -0.011 0.000 0.962 36 S CA -0.401 57.791 58.200 -0.013 0.000 0.921 36 S CB 0.304 63.495 63.200 -0.014 0.000 0.789 36 S HN 0.075 nan 8.310 nan 0.000 0.497 37 K N 2.235 122.627 120.400 -0.012 0.000 2.118 37 K HA 0.461 4.781 4.320 -0.000 0.000 0.254 37 K C 0.149 176.746 176.600 -0.004 0.000 0.961 37 K CA -0.432 55.848 56.287 -0.011 0.000 0.876 37 K CB 1.593 34.083 32.500 -0.016 0.000 1.077 37 K HN 0.393 nan 8.250 nan 0.000 0.440 38 S N 0.477 116.175 115.700 -0.003 0.000 2.614 38 S HA 0.180 4.650 4.470 -0.000 0.000 0.265 38 S C 1.228 175.830 174.600 0.004 0.000 1.303 38 S CA -0.196 58.005 58.200 0.002 0.000 1.000 38 S CB 1.415 64.615 63.200 0.001 0.000 0.935 38 S HN 0.686 nan 8.310 nan 0.000 0.551 39 A N 1.799 124.626 122.820 0.011 0.000 1.908 39 A HA 0.099 4.419 4.320 -0.000 0.000 0.218 39 A C 2.426 180.015 177.584 0.009 0.000 1.181 39 A CA 1.921 53.968 52.037 0.016 0.000 0.627 39 A CB -1.751 17.262 19.000 0.022 0.000 0.818 39 A HN 1.388 nan 8.150 nan 0.000 0.445 40 A N -0.139 122.683 122.820 0.003 0.000 1.908 40 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 40 A C 1.830 179.412 177.584 -0.003 0.000 1.181 40 A CA 2.012 54.049 52.037 -0.000 0.000 0.627 40 A CB -0.582 18.416 19.000 -0.002 0.000 0.818 40 A HN 0.478 nan 8.150 nan 0.000 0.445 41 D N -0.223 120.174 120.400 -0.005 0.000 2.123 41 D HA -0.060 4.580 4.640 -0.000 0.000 0.200 41 D C 1.895 178.183 176.300 -0.018 0.000 0.976 41 D CA 1.016 55.009 54.000 -0.011 0.000 0.831 41 D CB -0.280 40.514 40.800 -0.010 0.000 0.974 41 D HN 0.521 nan 8.370 nan 0.000 0.469 42 I N 0.624 121.185 120.570 -0.016 0.000 2.286 42 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 42 I C 2.341 178.437 176.117 -0.036 0.000 1.115 42 I CA 0.606 61.891 61.300 -0.025 0.000 1.392 42 I CB -0.093 37.901 38.000 -0.010 0.000 1.065 42 I HN -0.029 nan 8.210 nan 0.000 0.418 43 L N 0.534 121.749 121.223 -0.014 0.000 2.141 43 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 43 L C 2.592 179.445 176.870 -0.029 0.000 1.094 43 L CA 1.266 56.102 54.840 -0.007 0.000 0.763 43 L CB -0.497 41.575 42.059 0.021 0.000 0.908 43 L HN 0.228 nan 8.230 nan 0.000 0.437 44 K N 0.437 120.821 120.400 -0.026 0.000 2.057 44 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 44 K C 2.162 178.728 176.600 -0.057 0.000 1.050 44 K CA 1.124 57.395 56.287 -0.027 0.000 0.935 44 K CB -0.033 32.458 32.500 -0.016 0.000 0.715 44 K HN 0.080 nan 8.250 nan 0.000 0.439 45 L N 1.570 122.750 121.223 -0.070 0.000 2.017 45 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 45 L C 1.912 178.670 176.870 -0.188 0.000 1.073 45 L CA 1.610 56.393 54.840 -0.095 0.000 0.745 45 L CB -0.437 41.574 42.059 -0.080 0.000 0.894 45 L HN 0.212 nan 8.230 nan 0.000 0.432 46 L N -0.406 120.656 121.223 -0.268 0.000 2.079 46 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 46 L C 2.356 178.789 176.870 -0.728 0.000 1.081 46 L CA 1.575 56.040 54.840 -0.625 0.000 0.752 46 L CB -0.830 40.906 42.059 -0.538 0.000 0.896 46 L HN 0.402 nan 8.230 nan 0.000 0.433 47 D N 0.299 120.545 120.400 -0.256 0.000 2.117 47 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 47 D C 2.283 178.566 176.300 -0.029 0.000 0.987 47 D CA 1.295 55.275 54.000 -0.034 0.000 0.829 47 D CB -0.003 40.813 40.800 0.028 0.000 0.961 47 D HN 0.192 nan 8.370 nan 0.000 0.460 48 L N 0.605 121.785 121.223 -0.071 0.000 2.017 48 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 48 L C 2.669 179.522 176.870 -0.028 0.000 1.073 48 L CA 1.270 56.091 54.840 -0.031 0.000 0.745 48 L CB -0.692 41.347 42.059 -0.032 0.000 0.894 48 L HN 0.251 nan 8.230 nan 0.000 0.432 49 I N -4.284 116.222 120.570 -0.106 0.000 2.439 49 I HA -0.210 3.960 4.170 -0.000 0.000 0.251 49 I C 2.356 178.520 176.117 0.078 0.000 1.139 49 I CA 1.229 62.500 61.300 -0.049 0.000 1.438 49 I CB -0.555 37.389 38.000 -0.094 0.000 1.085 49 I HN -0.024 nan 8.210 nan 0.000 0.427 50 F N 2.270 122.238 119.950 0.031 0.000 2.134 50 F HA -0.076 4.451 4.527 0.000 0.000 0.299 50 F C 2.638 178.451 175.800 0.021 0.000 1.097 50 F CA 1.099 59.115 58.000 0.026 0.000 1.264 50 F CB -0.936 38.081 39.000 0.028 0.000 1.001 50 F HN 0.120 nan 8.300 nan 0.000 0.479 51 E N -0.331 119.994 120.200 0.209 0.000 2.347 51 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 51 E C 2.428 179.080 176.600 0.085 0.000 1.008 51 E CA 0.841 57.314 56.400 0.121 0.000 0.852 51 E CB -0.670 29.083 29.700 0.088 0.000 0.783 51 E HN 0.395 nan 8.360 nan 0.000 0.505 52 G N 0.361 109.212 108.800 0.084 0.000 2.920 52 G HA2 0.157 4.117 3.960 -0.000 0.000 0.208 52 G HA3 0.157 4.117 3.960 -0.000 0.000 0.208 52 G C 0.923 175.861 174.900 0.064 0.000 1.159 52 G CA 0.235 45.371 45.100 0.059 0.000 0.784 52 G HN 0.329 nan 8.290 nan 0.000 0.535 53 G N -0.058 108.794 108.800 0.087 0.000 2.401 53 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.283 53 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.283 53 G C 0.048 174.994 174.900 0.077 0.000 1.117 53 G CA 0.120 45.264 45.100 0.073 0.000 1.051 53 G HN 0.636 nan 8.290 nan 0.000 0.510 54 I N -0.363 120.280 120.570 0.122 0.000 2.664 54 I HA 0.467 4.637 4.170 -0.000 0.000 0.308 54 I C -0.216 175.964 176.117 0.105 0.000 0.984 54 I CA -0.965 60.403 61.300 0.115 0.000 1.213 54 I CB 1.173 39.263 38.000 0.151 0.000 1.379 54 I HN 0.138 nan 8.210 nan 0.000 0.501 55 D N 5.854 126.294 120.400 0.067 0.000 2.393 55 D HA 0.093 4.733 4.640 -0.000 0.000 0.232 55 D C 0.758 177.099 176.300 0.068 0.000 1.192 55 D CA 0.058 54.080 54.000 0.036 0.000 0.882 55 D CB 0.917 41.714 40.800 -0.004 0.000 1.038 55 D HN 0.442 nan 8.370 nan 0.000 0.499 56 K N 2.441 122.887 120.400 0.077 0.000 2.211 56 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 56 K C 1.664 178.316 176.600 0.087 0.000 1.047 56 K CA 0.826 57.184 56.287 0.117 0.000 0.935 56 K CB 0.239 32.749 32.500 0.017 0.000 0.728 56 K HN 0.366 nan 8.250 nan 0.000 0.452 57 R N 0.906 121.424 120.500 0.031 0.000 2.241 57 R HA -0.071 4.269 4.340 -0.000 0.000 0.224 57 R C 1.650 178.010 176.300 0.100 0.000 1.101 57 R CA 0.935 57.053 56.100 0.030 0.000 0.995 57 R CB -0.006 30.281 30.300 -0.021 0.000 0.870 57 R HN 0.155 nan 8.270 nan 0.000 0.463 58 K N 0.263 120.707 120.400 0.074 0.000 2.400 58 K HA 0.119 4.439 4.320 -0.000 0.000 0.194 58 K C 0.217 176.966 176.600 0.248 0.000 1.033 58 K CA 0.145 56.484 56.287 0.087 0.000 1.021 58 K CB 0.307 32.781 32.500 -0.045 0.000 0.808 58 K HN 0.098 nan 8.250 nan 0.000 0.505 59 L N 1.995 123.337 121.223 0.198 0.000 2.367 59 L HA 0.148 4.488 4.340 -0.000 0.000 0.275 59 L C -0.283 176.662 176.870 0.125 0.000 1.129 59 L CA -0.433 54.511 54.840 0.174 0.000 0.839 59 L CB 1.028 43.196 42.059 0.181 0.000 1.133 59 L HN -0.219 nan 8.230 nan 0.000 0.453 60 V N 4.311 124.249 119.914 0.040 0.000 2.531 60 V HA 0.325 4.445 4.120 -0.000 0.000 0.301 60 V C -0.123 175.936 176.094 -0.059 0.000 1.034 60 V CA -0.517 61.716 62.300 -0.111 0.000 0.865 60 V CB 1.854 33.353 31.823 -0.539 0.000 0.995 60 V HN 0.687 nan 8.190 nan 0.000 0.424 61 M N 5.378 124.968 119.600 -0.017 0.000 2.108 61 M HA 0.403 4.883 4.480 -0.000 0.000 0.354 61 M C -0.227 176.084 176.300 0.018 0.000 1.229 61 M CA 0.090 55.399 55.300 0.016 0.000 1.081 61 M CB 0.716 33.333 32.600 0.027 0.000 1.606 61 M HN 0.702 nan 8.290 nan 0.000 0.467 62 N N 3.334 122.061 118.700 0.046 0.000 2.434 62 N HA 0.390 5.130 4.740 -0.000 0.000 0.272 62 N C 0.821 176.359 175.510 0.047 0.000 1.040 62 N CA 1.356 54.443 53.050 0.063 0.000 0.956 62 N CB 0.913 39.459 38.487 0.097 0.000 1.108 62 N HN 0.955 nan 8.380 nan 0.000 0.481 63 G N 4.108 112.935 108.800 0.045 0.000 3.163 63 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.227 63 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.227 63 G C 0.199 175.164 174.900 0.109 0.000 1.300 63 G CA -0.033 45.093 45.100 0.044 0.000 0.867 63 G HN 0.621 nan 8.290 nan 0.000 0.533 64 R N 1.566 122.118 120.500 0.087 0.000 2.893 64 R HA 0.438 4.778 4.340 -0.000 0.000 0.243 64 R C 1.581 177.926 176.300 0.075 0.000 1.481 64 R CA 0.288 56.447 56.100 0.100 0.000 1.250 64 R CB 0.252 30.593 30.300 0.069 0.000 1.213 64 R HN 0.340 nan 8.270 nan 0.000 0.609 65 V N 1.694 121.668 119.914 0.099 0.000 2.427 65 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 65 V C 1.774 177.782 176.094 -0.144 0.000 1.051 65 V CA 2.226 64.503 62.300 -0.037 0.000 1.048 65 V CB -0.333 31.451 31.823 -0.065 0.000 0.666 65 V HN 0.557 nan 8.190 nan 0.000 0.456 66 D N 0.601 120.973 120.400 -0.045 0.000 2.097 66 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 66 D C 1.944 178.309 176.300 0.108 0.000 0.989 66 D CA 1.555 55.567 54.000 0.020 0.000 0.827 66 D CB -0.648 40.245 40.800 0.154 0.000 0.966 66 D HN 0.435 nan 8.370 nan 0.000 0.456 67 I N 0.973 121.604 120.570 0.101 0.000 2.226 67 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 67 I C 2.655 178.816 176.117 0.074 0.000 1.100 67 I CA 1.176 62.547 61.300 0.118 0.000 1.374 67 I CB -0.387 37.662 38.000 0.081 0.000 1.057 67 I HN 0.063 nan 8.210 nan 0.000 0.413 68 A N 1.189 124.010 122.820 0.001 0.000 1.865 68 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 68 A C 2.305 179.831 177.584 -0.097 0.000 1.191 68 A CA 1.499 53.524 52.037 -0.020 0.000 0.623 68 A CB -0.980 17.987 19.000 -0.055 0.000 0.826 68 A HN 0.359 nan 8.150 nan 0.000 0.444 69 L N -2.046 119.001 121.223 -0.292 0.000 2.013 69 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 69 L C 2.028 178.598 176.870 -0.500 0.000 1.073 69 L CA 1.364 55.892 54.840 -0.520 0.000 0.753 69 L CB -0.485 41.003 42.059 -0.952 0.000 0.890 69 L HN 0.410 nan 8.230 nan 0.000 0.432 70 F N -1.376 118.546 119.950 -0.048 0.000 2.773 70 F HA 0.029 4.556 4.527 -0.000 0.000 0.304 70 F C 1.755 177.580 175.800 0.043 0.000 1.129 70 F CA 0.233 58.230 58.000 -0.006 0.000 1.378 70 F CB -0.156 38.839 39.000 -0.008 0.000 1.095 70 F HN -0.086 nan 8.300 nan 0.000 0.565 71 S N -1.352 114.444 115.700 0.159 0.000 2.730 71 S HA 0.061 4.531 4.470 -0.000 0.000 0.244 71 S C 0.824 175.522 174.600 0.163 0.000 1.022 71 S CA 0.136 58.468 58.200 0.220 0.000 1.014 71 S CB -0.068 63.300 63.200 0.280 0.000 0.963 71 S HN 0.293 nan 8.310 nan 0.000 0.540 72 T N 1.838 116.449 114.554 0.095 0.000 4.252 72 T HA -0.179 4.171 4.350 -0.000 0.000 0.331 72 T C -0.032 174.814 174.700 0.243 0.000 0.771 72 T CA 0.625 62.800 62.100 0.124 0.000 1.939 72 T CB -1.854 67.044 68.868 0.050 0.000 1.907 72 T HN 0.469 nan 8.240 nan 0.000 0.892 73 I N 1.129 121.829 120.570 0.215 0.000 2.321 73 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 73 I C 1.132 177.404 176.117 0.259 0.000 0.998 73 I CA -0.693 60.756 61.300 0.248 0.000 1.227 73 I CB 1.287 39.391 38.000 0.173 0.000 1.368 73 I HN 0.128 nan 8.210 nan 0.000 0.466 74 H N 4.923 124.033 119.070 0.067 0.000 2.539 74 H HA 0.241 4.797 4.556 -0.000 0.000 0.269 74 H C -0.185 175.158 175.328 0.024 0.000 0.980 74 H CA 0.237 56.319 56.048 0.057 0.000 1.152 74 H CB 0.050 29.883 29.762 0.117 0.000 1.407 74 H HN 0.363 nan 8.280 nan 0.000 0.564 75 R N 0.714 121.298 120.500 0.140 0.000 2.437 75 R HA 0.515 4.855 4.340 -0.000 0.000 0.310 75 R C -0.975 175.338 176.300 0.022 0.000 0.955 75 R CA -0.872 55.283 56.100 0.091 0.000 0.851 75 R CB 2.583 32.916 30.300 0.055 0.000 1.161 75 R HN -0.011 nan 8.270 nan 0.000 0.446 76 V N -0.162 119.756 119.914 0.007 0.000 2.914 76 V HA 0.567 4.687 4.120 -0.000 0.000 0.314 76 V C -0.987 175.090 176.094 -0.028 0.000 1.084 76 V CA -1.044 61.247 62.300 -0.017 0.000 0.963 76 V CB 2.008 33.820 31.823 -0.018 0.000 1.025 76 V HN 0.625 nan 8.190 nan 0.000 0.432 77 Q N 2.687 122.480 119.800 -0.011 0.000 2.327 77 Q HA 0.650 4.990 4.340 -0.000 0.000 0.270 77 Q C -1.479 174.521 176.000 0.000 0.000 1.022 77 Q CA -0.373 55.431 55.803 0.002 0.000 0.773 77 Q CB 1.568 30.380 28.738 0.124 0.000 1.251 77 Q HN 0.905 nan 8.270 nan 0.000 0.457 78 L N 6.802 127.999 121.223 -0.043 0.000 2.257 78 L HA 0.543 4.883 4.340 -0.000 0.000 0.290 78 L C -2.053 174.786 176.870 -0.051 0.000 1.044 78 L CA -2.104 52.717 54.840 -0.032 0.000 0.810 78 L CB 1.213 43.259 42.059 -0.022 0.000 1.193 78 L HN 0.501 nan 8.230 nan 0.000 0.425 79 P HA -0.021 nan 4.420 nan 0.000 0.270 79 P C -0.172 177.101 177.300 -0.045 0.000 1.223 79 P CA -0.143 62.937 63.100 -0.034 0.000 0.785 79 P CB 0.701 32.371 31.700 -0.050 0.000 0.923 80 S N 1.340 117.050 115.700 0.017 0.000 2.533 80 S HA 0.363 4.833 4.470 -0.000 0.000 0.282 80 S C 1.381 175.967 174.600 -0.023 0.000 1.304 80 S CA 0.979 59.191 58.200 0.019 0.000 1.063 80 S CB -1.319 61.970 63.200 0.149 0.000 0.881 80 S HN 0.852 nan 8.310 nan 0.000 0.493 81 G N 2.984 111.757 108.800 -0.045 0.000 2.194 81 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.236 81 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.236 81 G C 0.470 175.297 174.900 -0.123 0.000 0.987 81 G CA 0.439 45.500 45.100 -0.065 0.000 0.635 81 G HN 0.976 nan 8.290 nan 0.000 0.520 82 S N -0.705 114.886 115.700 -0.182 0.000 2.495 82 S HA 0.752 5.222 4.470 -0.000 0.000 0.273 82 S C 0.582 175.024 174.600 -0.263 0.000 1.156 82 S CA -0.499 57.472 58.200 -0.382 0.000 1.032 82 S CB 0.004 62.884 63.200 -0.533 0.000 1.160 82 S HN 0.517 nan 8.310 nan 0.000 0.489 83 F N 2.398 122.345 119.950 -0.004 0.000 2.629 83 F HA 0.193 4.720 4.527 -0.000 0.000 0.369 83 F C 1.331 177.119 175.800 -0.020 0.000 1.125 83 F CA -0.434 57.563 58.000 -0.004 0.000 1.330 83 F CB -0.370 38.636 39.000 0.009 0.000 1.071 83 F HN 0.413 nan 8.300 nan 0.000 0.595 84 S N 1.956 117.757 115.700 0.169 0.000 2.601 84 S HA 0.367 4.837 4.470 -0.000 0.000 0.271 84 S C -2.052 172.582 174.600 0.056 0.000 1.305 84 S CA -1.207 57.034 58.200 0.068 0.000 1.022 84 S CB 1.645 64.868 63.200 0.037 0.000 0.940 84 S HN 0.359 nan 8.310 nan 0.000 0.525 85 P HA 0.015 nan 4.420 nan 0.000 0.220 85 P C 1.734 179.021 177.300 -0.021 0.000 1.148 85 P CA 1.965 65.053 63.100 -0.020 0.000 0.803 85 P CB -0.219 31.444 31.700 -0.062 0.000 0.782 86 K N 0.274 120.662 120.400 -0.019 0.000 2.057 86 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 86 K C 2.068 178.645 176.600 -0.037 0.000 1.050 86 K CA 1.693 57.964 56.287 -0.028 0.000 0.935 86 K CB -1.742 30.744 32.500 -0.023 0.000 0.715 86 K HN 0.285 nan 8.250 nan 0.000 0.439 87 Q N -0.386 119.400 119.800 -0.024 0.000 2.050 87 Q HA -0.003 4.337 4.340 -0.000 0.000 0.202 87 Q C 2.322 178.267 176.000 -0.092 0.000 0.980 87 Q CA 1.617 57.390 55.803 -0.050 0.000 0.840 87 Q CB -0.334 28.396 28.738 -0.013 0.000 0.898 87 Q HN 0.621 nan 8.270 nan 0.000 0.424 88 I N 0.262 120.808 120.570 -0.039 0.000 2.179 88 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 88 I C 2.610 178.700 176.117 -0.045 0.000 1.088 88 I CA 1.132 62.431 61.300 -0.001 0.000 1.357 88 I CB -0.277 37.756 38.000 0.056 0.000 1.051 88 I HN 0.149 nan 8.210 nan 0.000 0.409 89 R N 0.974 121.444 120.500 -0.050 0.000 2.189 89 R HA -0.111 4.229 4.340 -0.000 0.000 0.223 89 R C 2.273 178.515 176.300 -0.097 0.000 1.092 89 R CA 1.151 57.218 56.100 -0.055 0.000 0.989 89 R CB -0.096 30.180 30.300 -0.040 0.000 0.876 89 R HN 0.367 nan 8.270 nan 0.000 0.457 90 A N 0.556 123.297 122.820 -0.131 0.000 1.969 90 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 90 A C 1.955 179.388 177.584 -0.250 0.000 1.169 90 A CA 1.104 53.050 52.037 -0.152 0.000 0.635 90 A CB -0.116 18.803 19.000 -0.135 0.000 0.810 90 A HN 0.303 nan 8.150 nan 0.000 0.445 91 R N -2.499 117.732 120.500 -0.450 0.000 2.195 91 R HA 0.204 4.544 4.340 -0.000 0.000 0.197 91 R C -0.639 175.111 176.300 -0.917 0.000 0.990 91 R CA 0.386 55.994 56.100 -0.819 0.000 1.048 91 R CB 0.261 29.766 30.300 -1.324 0.000 0.997 91 R HN 0.453 nan 8.270 nan 0.000 0.502 92 F N 0.321 120.232 119.950 -0.065 0.000 2.523 92 F HA 0.387 4.914 4.527 -0.000 0.000 0.322 92 F C -2.040 173.698 175.800 -0.102 0.000 1.361 92 F CA -2.875 55.087 58.000 -0.062 0.000 1.151 92 F CB 1.334 40.231 39.000 -0.171 0.000 1.391 92 F HN -0.224 nan 8.300 nan 0.000 0.566 93 P HA -0.224 nan 4.420 nan 0.000 0.218 93 P C 1.640 178.991 177.300 0.085 0.000 1.146 93 P CA 1.648 64.783 63.100 0.059 0.000 0.813 93 P CB -0.164 31.572 31.700 0.060 0.000 0.778 94 H N -1.644 117.455 119.070 0.048 0.000 2.547 94 H HA 0.099 4.655 4.556 0.000 0.000 0.272 94 H C 0.587 175.960 175.328 0.075 0.000 0.989 94 H CA 0.062 56.143 56.048 0.055 0.000 1.214 94 H CB -0.959 28.805 29.762 0.004 0.000 1.389 94 H HN 0.129 nan 8.280 nan 0.000 0.577 95 L N 1.986 122.927 121.223 -0.471 0.000 2.426 95 L HA 0.099 4.439 4.340 -0.000 0.000 0.271 95 L C 0.690 177.563 176.870 0.004 0.000 1.169 95 L CA -0.104 54.569 54.840 -0.279 0.000 0.836 95 L CB 0.805 42.686 42.059 -0.296 0.000 1.112 95 L HN 0.307 nan 8.230 nan 0.000 0.465 96 H N 4.346 123.409 119.070 -0.011 0.000 2.604 96 H HA 0.404 4.960 4.556 0.000 0.000 0.306 96 H C -0.773 174.574 175.328 0.031 0.000 1.075 96 H CA -0.625 55.452 56.048 0.048 0.000 1.357 96 H CB 0.983 30.797 29.762 0.088 0.000 1.426 96 H HN 0.422 nan 8.280 nan 0.000 0.470 97 I N 4.561 124.987 120.570 -0.241 0.000 2.339 97 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 97 I C 0.752 176.539 176.117 -0.550 0.000 0.994 97 I CA -0.607 60.535 61.300 -0.262 0.000 1.191 97 I CB 1.801 39.690 38.000 -0.185 0.000 1.343 97 I HN 0.548 nan 8.210 nan 0.000 0.458 98 G N 5.778 114.181 108.800 -0.662 0.000 2.420 98 G HA2 0.637 4.597 3.960 -0.000 0.000 0.331 98 G HA3 0.637 4.597 3.960 -0.000 0.000 0.331 98 G C -0.703 173.868 174.900 -0.550 0.000 1.168 98 G CA -0.607 43.727 45.100 -1.277 0.000 0.936 98 G HN 0.394 nan 8.290 nan 0.000 0.479 99 R N 0.862 121.086 120.500 -0.459 0.000 2.534 99 R HA 0.424 4.764 4.340 -0.000 0.000 0.301 99 R C -0.695 175.496 176.300 -0.181 0.000 0.961 99 R CA -0.605 55.353 56.100 -0.237 0.000 0.871 99 R CB 2.007 32.194 30.300 -0.189 0.000 1.170 99 R HN 0.481 nan 8.270 nan 0.000 0.446 100 S N 2.198 117.812 115.700 -0.144 0.000 2.416 100 S HA 0.274 4.744 4.470 -0.000 0.000 0.287 100 S C 0.322 174.703 174.600 -0.366 0.000 1.139 100 S CA -0.702 57.389 58.200 -0.182 0.000 1.058 100 S CB 0.684 63.832 63.200 -0.087 0.000 0.967 100 S HN 0.407 nan 8.310 nan 0.000 0.495 101 V N 1.731 121.401 119.914 -0.406 0.000 2.815 101 V HA 0.623 4.743 4.120 -0.000 0.000 0.314 101 V C -0.061 175.697 176.094 -0.560 0.000 1.064 101 V CA -0.674 61.382 62.300 -0.406 0.000 0.952 101 V CB 1.466 33.228 31.823 -0.101 0.000 1.020 101 V HN 0.908 nan 8.190 nan 0.000 0.439 102 H N 1.990 121.132 119.070 0.120 0.000 3.078 102 H HA 0.435 4.991 4.556 -0.000 0.000 0.263 102 H C 0.450 175.920 175.328 0.238 0.000 1.177 102 H CA 0.644 56.761 56.048 0.116 0.000 1.128 102 H CB 0.813 30.560 29.762 -0.026 0.000 1.623 102 H HN 0.917 nan 8.280 nan 0.000 0.592 103 S N -0.460 115.401 115.700 0.268 0.000 2.596 103 S HA 0.241 4.711 4.470 -0.000 0.000 0.270 103 S C 0.636 175.240 174.600 0.007 0.000 1.155 103 S CA -0.862 57.435 58.200 0.162 0.000 0.827 103 S CB 1.799 65.056 63.200 0.095 0.000 1.130 103 S HN 0.110 nan 8.310 nan 0.000 0.467 104 L N 0.785 121.967 121.223 -0.068 0.000 2.017 104 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 104 L C 2.227 179.047 176.870 -0.082 0.000 1.073 104 L CA 1.952 56.709 54.840 -0.137 0.000 0.745 104 L CB -0.550 41.436 42.059 -0.121 0.000 0.894 104 L HN 0.870 nan 8.230 nan 0.000 0.432 105 E N 0.179 120.354 120.200 -0.043 0.000 2.085 105 E HA -0.299 4.051 4.350 -0.000 0.000 0.194 105 E C 1.992 178.574 176.600 -0.030 0.000 0.994 105 E CA 1.683 58.064 56.400 -0.031 0.000 0.801 105 E CB -0.237 29.454 29.700 -0.015 0.000 0.743 105 E HN 0.588 nan 8.360 nan 0.000 0.453 106 E N 0.029 120.218 120.200 -0.019 0.000 2.150 106 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 106 E C 1.900 178.472 176.600 -0.046 0.000 0.985 106 E CA 0.926 57.312 56.400 -0.023 0.000 0.814 106 E CB -0.073 29.623 29.700 -0.007 0.000 0.752 106 E HN 0.257 nan 8.360 nan 0.000 0.466 107 A N 0.380 123.165 122.820 -0.059 0.000 1.873 107 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 107 A C 2.381 179.924 177.584 -0.069 0.000 1.186 107 A CA 1.385 53.376 52.037 -0.077 0.000 0.616 107 A CB -0.642 18.283 19.000 -0.125 0.000 0.823 107 A HN 0.215 nan 8.150 nan 0.000 0.442 108 V N -0.084 119.791 119.914 -0.065 0.000 2.295 108 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 108 V C 2.756 178.824 176.094 -0.043 0.000 1.049 108 V CA 2.363 64.632 62.300 -0.052 0.000 1.024 108 V CB -0.772 31.023 31.823 -0.047 0.000 0.648 108 V HN 0.689 nan 8.190 nan 0.000 0.447 109 Q N 0.587 120.363 119.800 -0.040 0.000 2.124 109 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 109 Q C 2.122 178.097 176.000 -0.042 0.000 0.977 109 Q CA 2.092 57.874 55.803 -0.035 0.000 0.850 109 Q CB -0.661 28.059 28.738 -0.029 0.000 0.901 109 Q HN 0.593 nan 8.270 nan 0.000 0.429 110 A N 0.416 123.205 122.820 -0.052 0.000 1.908 110 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 110 A C 2.055 179.600 177.584 -0.065 0.000 1.181 110 A CA 1.805 53.802 52.037 -0.066 0.000 0.627 110 A CB -0.777 18.172 19.000 -0.085 0.000 0.818 110 A HN 0.626 nan 8.150 nan 0.000 0.445 111 E N -0.084 120.083 120.200 -0.055 0.000 2.072 111 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 111 E C 1.927 178.504 176.600 -0.038 0.000 0.985 111 E CA 1.347 57.719 56.400 -0.045 0.000 0.801 111 E CB -0.117 29.561 29.700 -0.036 0.000 0.750 111 E HN 0.624 nan 8.360 nan 0.000 0.452 112 K N 0.373 120.752 120.400 -0.034 0.000 2.097 112 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 112 K C 1.669 178.252 176.600 -0.029 0.000 1.049 112 K CA 1.302 57.572 56.287 -0.028 0.000 0.933 112 K CB -0.013 32.472 32.500 -0.025 0.000 0.717 112 K HN 0.176 nan 8.250 nan 0.000 0.442 113 E N 0.743 120.922 120.200 -0.034 0.000 2.485 113 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 113 E C -0.546 176.030 176.600 -0.040 0.000 1.098 113 E CA 0.021 56.401 56.400 -0.034 0.000 0.878 113 E CB 0.039 29.720 29.700 -0.033 0.000 0.939 113 E HN 0.180 nan 8.360 nan 0.000 0.503 114 D N -0.743 119.632 120.400 -0.043 0.000 3.017 114 D HA -0.171 4.469 4.640 -0.000 0.000 0.220 114 D C -0.457 175.800 176.300 -0.072 0.000 1.141 114 D CA 0.693 54.665 54.000 -0.047 0.000 0.848 114 D CB -1.103 39.675 40.800 -0.037 0.000 1.102 114 D HN 0.314 nan 8.370 nan 0.000 0.427 115 A N -0.026 122.737 122.820 -0.095 0.000 2.425 115 A HA 0.293 4.613 4.320 -0.000 0.000 0.242 115 A C 1.293 178.785 177.584 -0.155 0.000 1.077 115 A CA 0.473 52.415 52.037 -0.157 0.000 0.781 115 A CB 0.445 19.332 19.000 -0.188 0.000 1.020 115 A HN 0.246 nan 8.150 nan 0.000 0.494 116 D N -0.916 119.341 120.400 -0.239 0.000 2.249 116 D HA 0.136 4.776 4.640 -0.000 0.000 0.205 116 D C -0.174 176.134 176.300 0.014 0.000 0.962 116 D CA 1.853 55.749 54.000 -0.173 0.000 0.860 116 D CB 0.057 40.555 40.800 -0.503 0.000 0.955 116 D HN 0.671 nan 8.370 nan 0.000 0.505 117 Y N -1.859 118.358 120.300 -0.138 0.000 2.741 117 Y HA 0.420 4.970 4.550 -0.000 0.000 0.339 117 Y C -1.327 174.539 175.900 -0.058 0.000 1.226 117 Y CA -1.607 56.454 58.100 -0.065 0.000 1.072 117 Y CB 0.835 39.280 38.460 -0.024 0.000 1.331 117 Y HN -0.235 nan 8.280 nan 0.000 0.453 118 V N 0.470 120.432 119.914 0.080 0.000 3.001 118 V HA 0.825 4.945 4.120 -0.000 0.000 0.314 118 V C -1.713 174.464 176.094 0.138 0.000 1.099 118 V CA -1.029 61.263 62.300 -0.013 0.000 0.989 118 V CB 1.847 33.657 31.823 -0.021 0.000 1.040 118 V HN 0.994 nan 8.190 nan 0.000 0.434 119 L N 3.994 125.254 121.223 0.062 0.000 2.301 119 L HA 0.614 4.954 4.340 -0.000 0.000 0.278 119 L C -0.917 175.980 176.870 0.044 0.000 1.022 119 L CA -0.488 54.394 54.840 0.069 0.000 0.854 119 L CB 0.793 42.887 42.059 0.057 0.000 1.226 119 L HN 0.784 nan 8.230 nan 0.000 0.429 120 F N 4.476 124.391 119.950 -0.057 0.000 2.411 120 F HA 0.757 5.284 4.527 -0.000 0.000 0.355 120 F C 0.475 176.264 175.800 -0.018 0.000 1.117 120 F CA -0.599 57.359 58.000 -0.070 0.000 1.139 120 F CB 0.796 39.764 39.000 -0.054 0.000 1.120 120 F HN 0.507 nan 8.300 nan 0.000 0.493 121 G N 2.986 111.417 108.800 -0.614 0.000 2.498 121 G HA2 0.491 4.451 3.960 -0.000 0.000 0.312 121 G HA3 0.491 4.451 3.960 -0.000 0.000 0.312 121 G C -1.518 173.195 174.900 -0.311 0.000 1.230 121 G CA -0.827 44.041 45.100 -0.387 0.000 0.968 121 G HN 0.828 nan 8.290 nan 0.000 0.481 122 H N -0.887 117.987 119.070 -0.327 0.000 3.012 122 H HA -0.157 4.399 4.556 -0.000 0.000 0.346 122 H C 1.293 176.430 175.328 -0.319 0.000 1.292 122 H CA 0.340 56.253 56.048 -0.224 0.000 1.211 122 H CB -1.660 28.014 29.762 -0.148 0.000 1.537 122 H HN 0.295 nan 8.280 nan 0.000 0.446 123 V N -0.980 118.733 119.914 -0.334 0.000 2.591 123 V HA -0.004 4.116 4.120 -0.000 0.000 0.249 123 V C 1.104 176.811 176.094 -0.645 0.000 1.053 123 V CA 1.614 63.606 62.300 -0.513 0.000 1.068 123 V CB -0.171 31.265 31.823 -0.645 0.000 0.689 123 V HN 0.267 nan 8.190 nan 0.000 0.462 136 G N 0.634 109.427 108.800 -0.011 0.000 2.404 136 G HA2 0.013 3.973 3.960 -0.000 0.000 0.215 136 G HA3 0.013 3.973 3.960 -0.000 0.000 0.215 136 G C 1.584 176.487 174.900 0.004 0.000 1.174 136 G CA 1.651 46.738 45.100 -0.022 0.000 0.780 136 G HN 0.477 nan 8.290 nan 0.000 0.537 137 V N 0.928 120.786 119.914 -0.094 0.000 2.515 137 V HA -0.138 3.982 4.120 -0.000 0.000 0.250 137 V C 3.002 179.104 176.094 0.013 0.000 1.058 137 V CA 2.015 64.293 62.300 -0.036 0.000 1.064 137 V CB -0.036 31.788 31.823 0.001 0.000 0.675 137 V HN 0.495 nan 8.190 nan 0.000 0.461 138 S N -0.316 115.393 115.700 0.014 0.000 2.355 138 S HA -0.135 4.335 4.470 -0.000 0.000 0.222 138 S C 2.017 176.607 174.600 -0.018 0.000 1.031 138 S CA 1.444 59.648 58.200 0.006 0.000 0.993 138 S CB -0.268 62.940 63.200 0.013 0.000 0.859 138 S HN 0.504 nan 8.310 nan 0.000 0.453 139 L N 0.725 121.946 121.223 -0.004 0.000 2.046 139 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 139 L C 2.517 179.239 176.870 -0.247 0.000 1.077 139 L CA 1.301 56.088 54.840 -0.088 0.000 0.747 139 L CB -0.434 41.648 42.059 0.038 0.000 0.896 139 L HN 0.412 nan 8.230 nan 0.000 0.432 140 L N -0.877 120.278 121.223 -0.112 0.000 1.989 140 L HA -0.254 4.086 4.340 -0.000 0.000 0.211 140 L C 2.687 179.490 176.870 -0.112 0.000 1.071 140 L CA 2.298 57.065 54.840 -0.122 0.000 0.749 140 L CB -0.835 41.278 42.059 0.089 0.000 0.890 140 L HN 0.192 nan 8.230 nan 0.000 0.431 141 S N -1.062 114.605 115.700 -0.054 0.000 2.370 141 S HA -0.250 4.220 4.470 -0.000 0.000 0.226 141 S C 1.927 176.489 174.600 -0.063 0.000 1.033 141 S CA 1.577 59.754 58.200 -0.038 0.000 1.011 141 S CB -0.647 62.545 63.200 -0.014 0.000 0.852 141 S HN 0.714 nan 8.310 nan 0.000 0.457 142 D N 0.910 121.258 120.400 -0.087 0.000 2.084 142 D HA -0.061 4.579 4.640 -0.000 0.000 0.194 142 D C 1.932 178.161 176.300 -0.120 0.000 0.990 142 D CA 1.316 55.260 54.000 -0.092 0.000 0.826 142 D CB -0.451 40.290 40.800 -0.099 0.000 0.971 142 D HN 0.518 nan 8.370 nan 0.000 0.453 143 I N 0.388 120.841 120.570 -0.194 0.000 2.208 143 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 143 I C 2.164 178.204 176.117 -0.127 0.000 1.097 143 I CA 0.849 62.023 61.300 -0.210 0.000 1.363 143 I CB -0.168 37.607 38.000 -0.376 0.000 1.051 143 I HN -0.090 nan 8.210 nan 0.000 0.413 144 K N 0.540 120.880 120.400 -0.100 0.000 2.519 144 K HA -0.121 4.199 4.320 -0.000 0.000 0.196 144 K C 1.691 178.269 176.600 -0.037 0.000 1.041 144 K CA 0.911 57.168 56.287 -0.051 0.000 0.954 144 K CB -0.048 32.435 32.500 -0.028 0.000 0.774 144 K HN 0.440 nan 8.250 nan 0.000 0.480 145 Q N -0.830 118.942 119.800 -0.047 0.000 2.350 145 Q HA 0.124 4.464 4.340 -0.000 0.000 0.225 145 Q C 1.644 177.622 176.000 -0.036 0.000 0.878 145 Q CA 0.160 55.943 55.803 -0.033 0.000 0.935 145 Q CB 0.610 29.330 28.738 -0.031 0.000 1.099 145 Q HN 0.181 nan 8.270 nan 0.000 0.527 146 R N 0.648 121.118 120.500 -0.051 0.000 2.112 146 R HA 0.219 4.559 4.340 -0.000 0.000 0.216 146 R C 1.532 177.807 176.300 -0.042 0.000 1.080 146 R CA 0.452 56.523 56.100 -0.050 0.000 0.996 146 R CB 0.288 30.547 30.300 -0.067 0.000 0.902 146 R HN 0.256 nan 8.270 nan 0.000 0.449 147 I N -1.950 118.593 120.570 -0.044 0.000 2.797 147 I HA 0.319 4.489 4.170 -0.000 0.000 0.307 147 I C 0.770 176.877 176.117 -0.017 0.000 1.033 147 I CA -0.688 60.593 61.300 -0.032 0.000 1.071 147 I CB 2.320 40.297 38.000 -0.039 0.000 1.255 147 I HN -0.171 nan 8.210 nan 0.000 0.445 148 S N 3.622 119.318 115.700 -0.006 0.000 2.540 148 S HA 0.309 4.779 4.470 -0.000 0.000 0.218 148 S C 0.627 175.240 174.600 0.021 0.000 0.977 148 S CA -0.527 57.677 58.200 0.007 0.000 0.918 148 S CB -0.600 62.604 63.200 0.008 0.000 0.806 148 S HN 0.658 nan 8.310 nan 0.000 0.496 149 I N -0.655 119.929 120.570 0.022 0.000 2.713 149 I HA 0.565 4.735 4.170 -0.000 0.000 0.300 149 I C -2.920 173.237 176.117 0.067 0.000 1.009 149 I CA -2.792 58.536 61.300 0.048 0.000 1.305 149 I CB -0.074 37.950 38.000 0.039 0.000 1.430 149 I HN -0.219 nan 8.210 nan 0.000 0.546 150 P HA 0.077 nan 4.420 nan 0.000 0.266 150 P C -0.903 176.471 177.300 0.124 0.000 1.193 150 P CA -0.022 63.144 63.100 0.110 0.000 0.770 150 P CB 0.641 32.414 31.700 0.121 0.000 0.836 151 V N 4.950 124.919 119.914 0.091 0.000 2.407 151 V HA 0.284 4.404 4.120 -0.000 0.000 0.291 151 V C -0.074 176.069 176.094 0.081 0.000 1.018 151 V CA -0.544 61.812 62.300 0.093 0.000 0.842 151 V CB 1.454 33.312 31.823 0.058 0.000 0.996 151 V HN 0.361 nan 8.190 nan 0.000 0.426 152 I N 4.331 124.946 120.570 0.075 0.000 2.321 152 I HA 0.559 4.729 4.170 -0.000 0.000 0.291 152 I C 0.662 176.795 176.117 0.026 0.000 0.998 152 I CA -0.362 60.926 61.300 -0.021 0.000 1.227 152 I CB 1.413 39.286 38.000 -0.211 0.000 1.368 152 I HN 0.665 nan 8.210 nan 0.000 0.466 153 A N 7.949 130.792 122.820 0.038 0.000 2.328 153 A HA 0.726 5.046 4.320 -0.000 0.000 0.284 153 A C -0.331 177.249 177.584 -0.007 0.000 1.160 153 A CA -0.296 51.771 52.037 0.050 0.000 0.818 153 A CB 0.880 19.931 19.000 0.085 0.000 1.087 153 A HN 0.769 nan 8.150 nan 0.000 0.504 154 I N 0.891 121.429 120.570 -0.053 0.000 2.969 154 I HA 0.709 4.879 4.170 -0.000 0.000 0.307 154 I C 0.008 176.099 176.117 -0.043 0.000 1.149 154 I CA -0.002 61.276 61.300 -0.036 0.000 1.008 154 I CB 2.340 40.319 38.000 -0.034 0.000 1.232 154 I HN 1.303 nan 8.210 nan 0.000 0.435 155 G N 3.929 112.717 108.800 -0.020 0.000 2.768 155 G HA2 0.350 4.310 3.960 -0.000 0.000 0.666 155 G HA3 0.350 4.310 3.960 -0.000 0.000 0.666 155 G C 0.370 175.278 174.900 0.013 0.000 1.162 155 G CA -0.346 44.682 45.100 -0.121 0.000 1.226 155 G HN 1.768 nan 8.290 nan 0.000 0.535 156 G N 0.727 109.534 108.800 0.011 0.000 2.198 156 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.260 156 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.260 156 G C 0.682 175.682 174.900 0.166 0.000 1.025 156 G CA 0.853 46.009 45.100 0.094 0.000 0.769 156 G HN 1.260 nan 8.290 nan 0.000 0.507 157 M N 1.276 120.989 119.600 0.188 0.000 2.239 157 M HA 0.403 4.883 4.480 -0.000 0.000 0.348 157 M C 0.969 177.432 176.300 0.271 0.000 1.239 157 M CA 0.867 56.305 55.300 0.229 0.000 1.114 157 M CB 0.153 32.860 32.600 0.178 0.000 1.641 157 M HN 0.729 nan 8.290 nan 0.000 0.453 158 T N 0.692 115.360 114.554 0.189 0.000 2.883 158 T HA 0.520 4.870 4.350 -0.000 0.000 0.301 158 T C -2.483 172.196 174.700 -0.036 0.000 1.158 158 T CA -1.549 60.595 62.100 0.073 0.000 1.007 158 T CB 2.074 70.891 68.868 -0.086 0.000 1.186 158 T HN 0.237 nan 8.240 nan 0.000 0.499 159 P HA 0.010 nan 4.420 nan 0.000 0.216 159 P C 1.558 178.796 177.300 -0.104 0.000 1.150 159 P CA 1.991 64.963 63.100 -0.214 0.000 0.837 159 P CB -0.354 31.154 31.700 -0.320 0.000 0.786 160 D N -0.493 119.834 120.400 -0.121 0.000 2.264 160 D HA -0.147 4.493 4.640 -0.000 0.000 0.208 160 D C 1.878 178.125 176.300 -0.088 0.000 0.966 160 D CA 0.948 54.890 54.000 -0.097 0.000 0.864 160 D CB -0.779 39.955 40.800 -0.110 0.000 0.933 160 D HN 0.277 nan 8.370 nan 0.000 0.499 161 R N -0.817 119.618 120.500 -0.109 0.000 2.312 161 R HA 0.342 4.682 4.340 -0.000 0.000 0.205 161 R C 2.222 178.557 176.300 0.059 0.000 0.904 161 R CA -0.181 55.855 56.100 -0.106 0.000 1.052 161 R CB 0.213 30.262 30.300 -0.417 0.000 1.014 161 R HN 0.360 nan 8.270 nan 0.000 0.503 162 L N 0.303 121.567 121.223 0.069 0.000 2.127 162 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 162 L C 3.124 180.054 176.870 0.100 0.000 1.089 162 L CA 1.828 56.736 54.840 0.114 0.000 0.757 162 L CB -0.894 41.230 42.059 0.108 0.000 0.899 162 L HN 0.281 nan 8.230 nan 0.000 0.434 163 R N 0.407 120.949 120.500 0.069 0.000 2.073 163 R HA -0.193 4.147 4.340 -0.000 0.000 0.234 163 R C 1.826 178.174 176.300 0.080 0.000 1.134 163 R CA 2.049 58.186 56.100 0.062 0.000 0.952 163 R CB -1.507 28.817 30.300 0.040 0.000 0.850 163 R HN 0.390 nan 8.270 nan 0.000 0.433 164 D N 0.335 120.795 120.400 0.101 0.000 2.144 164 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 164 D C 2.030 178.412 176.300 0.138 0.000 0.984 164 D CA 1.671 55.745 54.000 0.123 0.000 0.834 164 D CB -0.186 40.714 40.800 0.168 0.000 0.955 164 D HN 0.269 nan 8.370 nan 0.000 0.465 165 V N 1.430 121.448 119.914 0.174 0.000 2.358 165 V HA -0.246 3.874 4.120 -0.000 0.000 0.246 165 V C 2.817 178.977 176.094 0.110 0.000 1.047 165 V CA 2.520 64.915 62.300 0.158 0.000 1.035 165 V CB -0.774 31.171 31.823 0.203 0.000 0.658 165 V HN 0.305 nan 8.190 nan 0.000 0.452 166 K N -0.547 119.913 120.400 0.100 0.000 2.025 166 K HA -0.237 4.083 4.320 -0.000 0.000 0.207 166 K C 1.978 178.616 176.600 0.063 0.000 1.049 166 K CA 1.844 58.177 56.287 0.078 0.000 0.933 166 K CB -0.841 31.702 32.500 0.072 0.000 0.714 166 K HN 0.453 nan 8.250 nan 0.000 0.438 167 Q N -0.350 119.487 119.800 0.062 0.000 2.181 167 Q HA 0.095 4.435 4.340 -0.000 0.000 0.205 167 Q C 2.130 178.157 176.000 0.045 0.000 0.980 167 Q CA 1.599 57.431 55.803 0.050 0.000 0.862 167 Q CB -0.385 28.382 28.738 0.049 0.000 0.905 167 Q HN 0.643 nan 8.270 nan 0.000 0.429 168 A N -1.620 121.232 122.820 0.053 0.000 2.206 168 A HA 0.349 4.669 4.320 -0.000 0.000 0.211 168 A C 1.466 179.070 177.584 0.033 0.000 1.158 168 A CA 1.033 53.095 52.037 0.042 0.000 0.761 168 A CB -0.308 18.722 19.000 0.049 0.000 0.801 168 A HN 0.481 nan 8.150 nan 0.000 0.473 169 G N -2.327 106.497 108.800 0.041 0.000 2.184 169 G HA2 0.156 4.116 3.960 -0.000 0.000 0.206 169 G HA3 0.156 4.116 3.960 -0.000 0.000 0.206 169 G C 0.450 175.377 174.900 0.044 0.000 0.995 169 G CA 0.071 45.192 45.100 0.035 0.000 0.651 169 G HN 1.558 nan 8.290 nan 0.000 0.511 170 A N 0.533 123.388 122.820 0.059 0.000 2.565 170 A HA 0.443 4.763 4.320 -0.000 0.000 0.237 170 A C 1.100 178.723 177.584 0.066 0.000 1.053 170 A CA 1.092 53.170 52.037 0.069 0.000 0.755 170 A CB 0.207 19.258 19.000 0.085 0.000 0.980 170 A HN 0.276 nan 8.150 nan 0.000 0.506 171 D N 1.178 121.617 120.400 0.065 0.000 2.349 171 D HA 0.260 4.900 4.640 -0.000 0.000 0.215 171 D C 0.822 177.172 176.300 0.084 0.000 1.016 171 D CA 1.510 55.551 54.000 0.069 0.000 0.870 171 D CB 0.469 41.309 40.800 0.068 0.000 0.917 171 D HN 0.814 nan 8.370 nan 0.000 0.524 172 G N 0.772 109.617 108.800 0.075 0.000 2.356 172 G HA2 0.446 4.406 3.960 -0.000 0.000 0.294 172 G HA3 0.446 4.406 3.960 -0.000 0.000 0.294 172 G C -1.680 173.252 174.900 0.053 0.000 1.423 172 G CA -0.845 44.310 45.100 0.092 0.000 0.806 172 G HN 0.092 nan 8.290 nan 0.000 0.527 173 I N -2.440 118.170 120.570 0.067 0.000 2.730 173 I HA 0.923 5.093 4.170 -0.000 0.000 0.298 173 I C -0.091 176.021 176.117 -0.009 0.000 1.089 173 I CA -1.396 59.923 61.300 0.031 0.000 1.041 173 I CB 2.321 40.365 38.000 0.073 0.000 1.235 173 I HN 0.969 nan 8.210 nan 0.000 0.423 174 A N 4.822 127.605 122.820 -0.061 0.000 2.337 174 A HA 0.880 5.200 4.320 -0.000 0.000 0.329 174 A C -0.891 176.634 177.584 -0.099 0.000 1.146 174 A CA -0.660 51.328 52.037 -0.081 0.000 0.800 174 A CB 1.731 20.642 19.000 -0.148 0.000 1.220 174 A HN 0.615 nan 8.150 nan 0.000 0.472 175 V N 3.164 123.006 119.914 -0.120 0.000 2.623 175 V HA 0.380 4.500 4.120 -0.000 0.000 0.304 175 V C 0.464 176.554 176.094 -0.007 0.000 1.054 175 V CA -0.324 61.884 62.300 -0.154 0.000 0.882 175 V CB 1.446 32.985 31.823 -0.474 0.000 1.002 175 V HN 1.142 nan 8.190 nan 0.000 0.424 176 M N 3.031 122.657 119.600 0.042 0.000 2.808 176 M HA 0.070 4.550 4.480 -0.000 0.000 0.184 176 M C 2.220 178.640 176.300 0.199 0.000 1.446 176 M CA 1.677 57.058 55.300 0.136 0.000 1.397 176 M CB 0.436 33.073 32.600 0.063 0.000 0.918 176 M HN 0.741 nan 8.290 nan 0.000 0.515 177 S N 0.144 115.918 115.700 0.124 0.000 2.382 177 S HA -0.071 4.399 4.470 -0.000 0.000 0.228 177 S C 1.934 176.606 174.600 0.120 0.000 1.027 177 S CA 1.326 59.602 58.200 0.125 0.000 0.991 177 S CB -1.653 61.594 63.200 0.077 0.000 0.823 177 S HN 0.735 nan 8.310 nan 0.000 0.469 178 G N 0.976 109.843 108.800 0.112 0.000 2.516 178 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.221 178 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.221 178 G C 1.284 176.284 174.900 0.168 0.000 1.107 178 G CA 1.138 46.339 45.100 0.169 0.000 0.747 178 G HN 0.621 nan 8.290 nan 0.000 0.567 179 I N -2.040 118.577 120.570 0.078 0.000 3.518 179 I HA 0.231 4.401 4.170 -0.000 0.000 0.260 179 I C 1.809 177.845 176.117 -0.135 0.000 1.148 179 I CA -0.096 61.172 61.300 -0.054 0.000 1.440 179 I CB 0.097 37.971 38.000 -0.211 0.000 1.485 179 I HN 0.010 nan 8.210 nan 0.000 0.456 180 F N 0.991 120.957 119.950 0.026 0.000 2.407 180 F HA -0.057 4.470 4.527 -0.000 0.000 0.299 180 F C 2.361 178.175 175.800 0.023 0.000 1.097 180 F CA 0.865 58.879 58.000 0.023 0.000 1.422 180 F CB -0.210 38.800 39.000 0.018 0.000 1.067 180 F HN -0.056 nan 8.300 nan 0.000 0.539 181 S N -1.435 114.366 115.700 0.169 0.000 2.575 181 S HA 0.022 4.492 4.470 -0.000 0.000 0.215 181 S C 0.932 175.571 174.600 0.065 0.000 0.966 181 S CA -0.086 58.178 58.200 0.107 0.000 0.911 181 S CB -0.123 63.130 63.200 0.088 0.000 0.780 181 S HN 0.189 nan 8.310 nan 0.000 0.514 182 S N 1.150 116.879 115.700 0.048 0.000 2.585 182 S HA 0.488 4.958 4.470 -0.000 0.000 0.273 182 S C 1.329 175.937 174.600 0.013 0.000 1.339 182 S CA -0.049 58.165 58.200 0.023 0.000 1.028 182 S CB 1.020 64.227 63.200 0.010 0.000 0.906 182 S HN 0.337 nan 8.310 nan 0.000 0.528 183 A N 2.910 125.734 122.820 0.008 0.000 2.014 183 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 183 A C 0.685 178.266 177.584 -0.004 0.000 1.163 183 A CA 0.886 52.926 52.037 0.005 0.000 0.652 183 A CB -0.100 18.902 19.000 0.003 0.000 0.808 183 A HN 0.771 nan 8.150 nan 0.000 0.449 184 E N -1.027 119.166 120.200 -0.012 0.000 3.108 184 E HA 0.222 4.572 4.350 -0.000 0.000 0.228 184 E C -2.292 174.285 176.600 -0.038 0.000 1.176 184 E CA -1.751 54.636 56.400 -0.022 0.000 0.881 184 E CB 0.988 30.677 29.700 -0.018 0.000 1.354 184 E HN 0.153 nan 8.360 nan 0.000 0.400 185 P HA -0.221 nan 4.420 nan 0.000 0.218 185 P C 1.584 178.821 177.300 -0.105 0.000 1.154 185 P CA 0.763 63.787 63.100 -0.127 0.000 0.872 185 P CB 0.351 31.925 31.700 -0.209 0.000 0.790 186 L N 0.194 121.372 121.223 -0.076 0.000 2.017 186 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 186 L C 2.038 178.890 176.870 -0.030 0.000 1.073 186 L CA 1.932 56.741 54.840 -0.053 0.000 0.745 186 L CB -1.385 40.651 42.059 -0.038 0.000 0.894 186 L HN -0.022 nan 8.230 nan 0.000 0.432 187 E N -0.396 119.788 120.200 -0.026 0.000 2.077 187 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 187 E C 2.155 178.748 176.600 -0.011 0.000 0.989 187 E CA 1.095 57.483 56.400 -0.020 0.000 0.800 187 E CB -0.339 29.348 29.700 -0.022 0.000 0.746 187 E HN 0.657 nan 8.360 nan 0.000 0.452 188 A N 1.835 124.654 122.820 -0.002 0.000 1.865 188 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 188 A C 2.466 180.132 177.584 0.137 0.000 1.191 188 A CA 1.888 53.950 52.037 0.042 0.000 0.623 188 A CB -0.781 18.253 19.000 0.056 0.000 0.826 188 A HN 0.297 nan 8.150 nan 0.000 0.444 189 A N -0.397 122.483 122.820 0.099 0.000 1.940 189 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 189 A C 2.223 179.885 177.584 0.130 0.000 1.176 189 A CA 1.672 53.789 52.037 0.134 0.000 0.631 189 A CB -0.495 18.507 19.000 0.004 0.000 0.814 189 A HN 0.565 nan 8.150 nan 0.000 0.446 190 R N -0.717 119.814 120.500 0.051 0.000 2.105 190 R HA -0.131 4.209 4.340 -0.000 0.000 0.239 190 R C 2.434 178.741 176.300 0.013 0.000 1.135 190 R CA 1.693 57.808 56.100 0.025 0.000 0.967 190 R CB -0.288 30.010 30.300 -0.002 0.000 0.861 190 R HN 0.531 nan 8.270 nan 0.000 0.442 191 R N -0.760 119.724 120.500 -0.026 0.000 2.096 191 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 191 R C 1.918 178.137 176.300 -0.135 0.000 1.127 191 R CA 1.595 57.622 56.100 -0.121 0.000 0.968 191 R CB -0.327 29.834 30.300 -0.231 0.000 0.861 191 R HN 0.285 nan 8.270 nan 0.000 0.440 192 Y N 0.653 120.946 120.300 -0.011 0.000 2.184 192 Y HA -0.205 4.345 4.550 -0.000 0.000 0.290 192 Y C 2.946 178.849 175.900 0.005 0.000 1.129 192 Y CA 1.629 59.730 58.100 0.001 0.000 1.144 192 Y CB -0.506 37.959 38.460 0.009 0.000 0.995 192 Y HN 0.125 nan 8.280 nan 0.000 0.513 193 S N 0.376 116.175 115.700 0.164 0.000 2.368 193 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 193 S C 2.098 176.728 174.600 0.049 0.000 1.030 193 S CA 1.327 59.579 58.200 0.087 0.000 0.999 193 S CB -0.573 62.660 63.200 0.053 0.000 0.844 193 S HN 0.457 nan 8.310 nan 0.000 0.459 194 R N 1.479 121.996 120.500 0.028 0.000 2.081 194 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 194 R C 2.364 178.668 176.300 0.007 0.000 1.131 194 R CA 1.681 57.785 56.100 0.007 0.000 0.960 194 R CB -0.283 30.010 30.300 -0.012 0.000 0.856 194 R HN 0.381 nan 8.270 nan 0.000 0.436 195 K N 0.728 121.131 120.400 0.005 0.000 2.057 195 K HA -0.071 4.249 4.320 -0.000 0.000 0.207 195 K C 1.965 178.584 176.600 0.032 0.000 1.049 195 K CA 1.460 57.750 56.287 0.006 0.000 0.931 195 K CB -0.310 32.183 32.500 -0.011 0.000 0.714 195 K HN 0.245 nan 8.250 nan 0.000 0.440 196 L N 0.291 121.547 121.223 0.056 0.000 2.093 196 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 196 L C 2.274 179.168 176.870 0.041 0.000 1.085 196 L CA 1.469 56.346 54.840 0.061 0.000 0.755 196 L CB -0.363 41.743 42.059 0.080 0.000 0.904 196 L HN 0.162 nan 8.230 nan 0.000 0.435 197 K N -0.098 120.321 120.400 0.031 0.000 2.057 197 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 197 K C 2.016 178.625 176.600 0.016 0.000 1.050 197 K CA 1.293 57.592 56.287 0.020 0.000 0.935 197 K CB -0.144 32.363 32.500 0.013 0.000 0.715 197 K HN 0.281 nan 8.250 nan 0.000 0.439 198 E N 1.199 121.407 120.200 0.013 0.000 2.049 198 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 198 E C 1.973 178.581 176.600 0.013 0.000 1.007 198 E CA 1.529 57.935 56.400 0.009 0.000 0.809 198 E CB -0.012 29.691 29.700 0.003 0.000 0.749 198 E HN 0.255 nan 8.360 nan 0.000 0.450 199 M N 0.289 119.901 119.600 0.020 0.000 2.374 199 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 199 M C 1.731 178.045 176.300 0.023 0.000 1.067 199 M CA 0.581 55.895 55.300 0.023 0.000 1.103 199 M CB -0.145 32.474 32.600 0.032 0.000 1.402 199 M HN 0.006 nan 8.290 nan 0.000 0.444 200 R N 0.000 120.514 120.500 0.023 0.000 2.786 200 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 200 R CA 0.000 56.113 56.100 0.022 0.000 0.921 200 R CB 0.000 30.313 30.300 0.021 0.000 0.687 200 R HN 0.000 nan 8.270 nan 0.000 0.535