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 1dzr_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMIVIKTAIP DVLILEPKVF GDERGFFFES YNQQTFEELI GRKVTFVQDN DATA SEQUENCE HSKSKKNVLR GLHFQRGENA QGKLVRCAVG EVFDVAVDIR KESPTFGQWV DATA SEQUENCE GVNLSAENKR QLWIPEGFAH GFVTLSEYAE FLYKATNYYS PSSEGSILWN DATA SEQUENCE DEAIGIEWPF SQLPELSAKD AAAPLLDQAL LTE 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 0.000 176.224 176.300 -0.127 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 M N 2.014 121.548 119.600 -0.110 0.000 2.219 2 M HA 0.531 5.012 4.480 0.002 0.000 0.353 2 M C -1.556 174.694 176.300 -0.082 0.000 1.304 2 M CA 0.110 55.346 55.300 -0.108 0.000 1.115 2 M CB 0.337 32.889 32.600 -0.080 0.000 1.664 2 M HN 0.625 nan 8.290 nan 0.000 0.459 3 I N 5.374 125.893 120.570 -0.085 0.000 2.406 3 I HA 0.357 4.528 4.170 0.002 0.000 0.290 3 I C -1.038 175.051 176.117 -0.047 0.000 0.999 3 I CA -0.908 60.353 61.300 -0.065 0.000 1.124 3 I CB 2.029 39.986 38.000 -0.071 0.000 1.289 3 I HN 0.433 nan 8.210 nan 0.000 0.441 4 V N 7.731 127.623 119.914 -0.036 0.000 2.357 4 V HA 0.446 4.567 4.120 0.002 0.000 0.284 4 V C 0.029 176.113 176.094 -0.018 0.000 1.018 4 V CA -0.423 61.865 62.300 -0.020 0.000 0.841 4 V CB 1.659 33.466 31.823 -0.026 0.000 0.991 4 V HN 0.455 nan 8.190 nan 0.000 0.437 5 I N 4.926 125.491 120.570 -0.009 0.000 2.354 5 I HA 0.440 4.611 4.170 0.002 0.000 0.292 5 I C 0.222 176.339 176.117 -0.001 0.000 0.989 5 I CA -0.690 60.603 61.300 -0.011 0.000 1.188 5 I CB 1.583 39.574 38.000 -0.015 0.000 1.342 5 I HN 0.471 nan 8.210 nan 0.000 0.457 6 K N 4.152 124.549 120.400 -0.005 0.000 2.185 6 K HA 0.377 4.698 4.320 0.002 0.000 0.271 6 K C 0.306 176.899 176.600 -0.012 0.000 1.013 6 K CA -0.460 55.826 56.287 -0.001 0.000 0.943 6 K CB 1.314 33.812 32.500 -0.003 0.000 0.998 6 K HN 0.701 nan 8.250 nan 0.000 0.468 7 T N -1.882 112.663 114.554 -0.015 0.000 2.880 7 T HA 0.331 4.682 4.350 0.002 0.000 0.279 7 T C 1.319 175.996 174.700 -0.039 0.000 0.990 7 T CA -0.418 61.662 62.100 -0.032 0.000 0.938 7 T CB 1.212 70.056 68.868 -0.039 0.000 1.206 7 T HN 0.488 nan 8.240 nan 0.000 0.573 8 A N -0.149 122.631 122.820 -0.066 0.000 2.070 8 A HA 0.223 4.544 4.320 0.002 0.000 0.220 8 A C 1.113 178.670 177.584 -0.045 0.000 1.159 8 A CA 0.669 52.661 52.037 -0.075 0.000 0.656 8 A CB -0.952 17.968 19.000 -0.133 0.000 0.800 8 A HN 0.751 nan 8.150 nan 0.000 0.453 9 I N -0.378 120.179 120.570 -0.021 0.000 2.330 9 I HA 0.201 4.372 4.170 0.002 0.000 0.289 9 I C -1.753 174.387 176.117 0.038 0.000 1.001 9 I CA -2.198 59.126 61.300 0.039 0.000 1.193 9 I CB 1.945 40.023 38.000 0.128 0.000 1.345 9 I HN -0.018 nan 8.210 nan 0.000 0.461 10 P HA -0.229 nan 4.420 nan 0.000 0.216 10 P C 0.731 178.055 177.300 0.040 0.000 1.167 10 P CA 1.556 64.680 63.100 0.041 0.000 0.914 10 P CB 0.163 31.894 31.700 0.051 0.000 0.793 11 D N -1.341 119.091 120.400 0.053 0.000 2.348 11 D HA -0.023 4.618 4.640 0.002 0.000 0.216 11 D C 0.318 176.546 176.300 -0.119 0.000 0.970 11 D CA 0.609 54.617 54.000 0.012 0.000 0.889 11 D CB -0.149 40.677 40.800 0.043 0.000 0.912 11 D HN 0.086 nan 8.370 nan 0.000 0.524 12 V N 2.194 121.997 119.914 -0.184 0.000 2.406 12 V HA 0.216 4.337 4.120 0.002 0.000 0.272 12 V C 0.282 176.361 176.094 -0.024 0.000 1.043 12 V CA -0.338 61.818 62.300 -0.240 0.000 0.915 12 V CB 1.242 32.902 31.823 -0.272 0.000 0.988 12 V HN -0.051 nan 8.190 nan 0.000 0.466 13 L N 6.029 127.318 121.223 0.109 0.000 2.362 13 L HA 0.637 4.978 4.340 0.002 0.000 0.271 13 L C -0.488 176.462 176.870 0.133 0.000 1.002 13 L CA -0.616 54.310 54.840 0.144 0.000 0.818 13 L CB 2.326 44.517 42.059 0.219 0.000 1.298 13 L HN 0.422 nan 8.230 nan 0.000 0.420 14 I N 3.585 124.197 120.570 0.070 0.000 2.353 14 I HA 0.371 4.542 4.170 0.002 0.000 0.293 14 I C -0.500 175.645 176.117 0.046 0.000 0.992 14 I CA -0.414 60.915 61.300 0.048 0.000 1.268 14 I CB 1.289 39.296 38.000 0.012 0.000 1.387 14 I HN 0.286 nan 8.210 nan 0.000 0.478 15 L N 6.338 127.588 121.223 0.046 0.000 2.365 15 L HA 0.552 4.893 4.340 0.002 0.000 0.273 15 L C -0.651 176.203 176.870 -0.027 0.000 1.000 15 L CA -0.651 54.205 54.840 0.026 0.000 0.819 15 L CB 1.769 43.872 42.059 0.073 0.000 1.284 15 L HN 0.613 nan 8.230 nan 0.000 0.418 16 E N 3.316 123.478 120.200 -0.063 0.000 2.402 16 E HA 0.332 4.683 4.350 0.002 0.000 0.244 16 E C -2.558 173.947 176.600 -0.158 0.000 0.945 16 E CA -1.796 54.529 56.400 -0.125 0.000 0.774 16 E CB 1.943 31.568 29.700 -0.125 0.000 1.296 16 E HN 0.321 nan 8.360 nan 0.000 0.414 17 P HA -0.100 nan 4.420 nan 0.000 0.268 17 P C -0.453 176.664 177.300 -0.305 0.000 1.208 17 P CA -0.120 62.870 63.100 -0.184 0.000 0.777 17 P CB 0.608 32.253 31.700 -0.093 0.000 0.875 18 K N 2.218 122.444 120.400 -0.289 0.000 2.363 18 K HA 0.183 4.505 4.320 0.002 0.000 0.289 18 K C -0.983 175.201 176.600 -0.692 0.000 1.063 18 K CA -0.188 55.821 56.287 -0.463 0.000 0.967 18 K CB -0.133 32.110 32.500 -0.428 0.000 0.987 18 K HN 0.177 nan 8.250 nan 0.000 0.473 19 V N 6.082 125.578 119.914 -0.696 0.000 2.427 19 V HA 0.307 4.428 4.120 0.002 0.000 0.286 19 V C -0.485 175.216 176.094 -0.655 0.000 1.034 19 V CA -0.719 61.188 62.300 -0.654 0.000 0.893 19 V CB 0.757 32.210 31.823 -0.617 0.000 0.982 19 V HN 0.500 nan 8.190 nan 0.000 0.452 20 F N 3.651 123.502 119.950 -0.164 0.000 2.332 20 F HA 0.794 5.322 4.527 0.002 0.000 0.368 20 F C 0.867 176.727 175.800 0.100 0.000 1.110 20 F CA 0.146 58.115 58.000 -0.052 0.000 1.087 20 F CB 1.236 40.194 39.000 -0.070 0.000 1.235 20 F HN 0.845 nan 8.300 nan 0.000 0.470 21 G N 2.605 111.535 108.800 0.218 0.000 2.334 21 G HA2 0.032 3.993 3.960 0.002 0.000 0.315 21 G HA3 0.032 3.993 3.960 0.002 0.000 0.315 21 G C -1.733 173.271 174.900 0.174 0.000 1.284 21 G CA -1.102 44.141 45.100 0.238 0.000 0.985 21 G HN 0.402 nan 8.290 nan 0.000 0.504 22 D N -0.511 120.012 120.400 0.204 0.000 2.539 22 D HA 0.471 5.112 4.640 0.002 0.000 0.276 22 D C 1.747 178.192 176.300 0.241 0.000 1.206 22 D CA 0.151 54.248 54.000 0.162 0.000 1.081 22 D CB 0.756 41.627 40.800 0.118 0.000 1.142 22 D HN 0.633 nan 8.370 nan 0.000 0.595 23 E N -0.215 120.083 120.200 0.163 0.000 2.418 23 E HA -0.140 4.211 4.350 0.002 0.000 0.197 23 E C 0.812 177.529 176.600 0.196 0.000 1.026 23 E CA 0.612 57.121 56.400 0.182 0.000 0.862 23 E CB -0.035 29.725 29.700 0.100 0.000 0.799 23 E HN 0.348 nan 8.360 nan 0.000 0.518 24 R N 0.237 120.825 120.500 0.147 0.000 2.543 24 R HA 0.361 4.702 4.340 0.002 0.000 0.323 24 R C 0.151 176.474 176.300 0.040 0.000 1.002 24 R CA 0.115 56.263 56.100 0.080 0.000 1.106 24 R CB 1.054 31.388 30.300 0.057 0.000 1.280 24 R HN 0.058 nan 8.270 nan 0.000 0.549 25 G N 1.695 110.539 108.800 0.073 0.000 2.374 25 G HA2 0.363 4.324 3.960 0.002 0.000 0.298 25 G HA3 0.363 4.324 3.960 0.002 0.000 0.298 25 G C -1.142 173.852 174.900 0.157 0.000 2.674 25 G CA -0.704 44.408 45.100 0.021 0.000 0.775 25 G HN 0.201 nan 8.290 nan 0.000 0.437 26 F N 1.117 121.166 119.950 0.165 0.000 2.726 26 F HA 0.961 5.490 4.527 0.002 0.000 0.324 26 F C -1.741 174.272 175.800 0.355 0.000 1.140 26 F CA -3.203 54.934 58.000 0.228 0.000 0.964 26 F CB 1.722 40.828 39.000 0.177 0.000 1.399 26 F HN 0.669 nan 8.300 nan 0.000 0.491 27 F N 2.318 122.716 119.950 0.745 0.000 2.639 27 F HA 0.707 5.235 4.527 0.002 0.000 0.320 27 F C -2.416 173.786 175.800 0.671 0.000 1.128 27 F CA -2.038 56.300 58.000 0.564 0.000 1.037 27 F CB 1.374 40.548 39.000 0.290 0.000 1.288 27 F HN 0.792 nan 8.300 nan 0.000 0.463 28 F N 1.907 121.891 119.950 0.058 0.000 2.645 28 F HA 0.623 5.151 4.527 0.002 0.000 0.310 28 F C -1.262 174.572 175.800 0.057 0.000 1.102 28 F CA -1.243 56.607 58.000 -0.250 0.000 0.952 28 F CB 1.516 40.373 39.000 -0.238 0.000 1.326 28 F HN 0.636 nan 8.300 nan 0.000 0.456 29 E N 1.033 121.341 120.200 0.180 0.000 2.044 29 E HA 0.263 4.614 4.350 0.002 0.000 0.282 29 E C 0.311 176.989 176.600 0.129 0.000 1.031 29 E CA 0.003 56.482 56.400 0.132 0.000 0.824 29 E CB 1.039 30.826 29.700 0.145 0.000 1.076 29 E HN 0.799 nan 8.360 nan 0.000 0.395 30 S N 4.164 119.850 115.700 -0.023 0.000 2.527 30 S HA -0.025 4.446 4.470 0.002 0.000 0.222 30 S C -0.008 174.642 174.600 0.083 0.000 0.985 30 S CA 0.002 58.239 58.200 0.061 0.000 0.921 30 S CB 0.069 63.218 63.200 -0.086 0.000 0.772 30 S HN 0.566 nan 8.310 nan 0.000 0.529 31 Y N 0.994 121.246 120.300 -0.080 0.000 2.521 31 Y HA 0.551 5.102 4.550 0.002 0.000 0.328 31 Y C -1.935 173.932 175.900 -0.055 0.000 1.151 31 Y CA -1.283 56.738 58.100 -0.131 0.000 1.054 31 Y CB 1.282 39.593 38.460 -0.248 0.000 1.338 31 Y HN 0.145 nan 8.280 nan 0.000 0.453 32 N N 5.194 123.243 118.700 -1.086 0.000 2.519 32 N HA 0.110 4.852 4.740 0.002 0.000 0.291 32 N C 0.005 175.009 175.510 -0.842 0.000 1.107 32 N CA -0.240 52.427 53.050 -0.638 0.000 0.904 32 N CB 2.217 40.545 38.487 -0.265 0.000 1.500 32 N HN 0.940 nan 8.380 nan 0.000 0.510 33 Q N 2.482 121.972 119.800 -0.517 0.000 2.014 33 Q HA -0.215 4.126 4.340 0.002 0.000 0.207 33 Q C 1.712 177.701 176.000 -0.018 0.000 0.993 33 Q CA 2.274 58.016 55.803 -0.103 0.000 0.850 33 Q CB -0.159 28.672 28.738 0.156 0.000 0.916 33 Q HN 0.797 nan 8.270 nan 0.000 0.417 34 Q N -1.203 118.578 119.800 -0.032 0.000 2.061 34 Q HA -0.166 4.175 4.340 0.002 0.000 0.204 34 Q C 1.807 177.788 176.000 -0.032 0.000 0.984 34 Q CA 2.124 57.919 55.803 -0.013 0.000 0.846 34 Q CB -0.241 28.488 28.738 -0.014 0.000 0.902 34 Q HN 0.479 nan 8.270 nan 0.000 0.421 35 T N 0.576 115.092 114.554 -0.062 0.000 2.684 35 T HA -0.166 4.185 4.350 0.002 0.000 0.267 35 T C 1.290 175.961 174.700 -0.047 0.000 1.036 35 T CA 1.412 63.477 62.100 -0.059 0.000 1.148 35 T CB -0.486 68.339 68.868 -0.073 0.000 0.863 35 T HN 0.351 nan 8.240 nan 0.000 0.436 36 F N 1.924 121.752 119.950 -0.204 0.000 2.134 36 F HA -0.067 4.461 4.527 0.001 0.000 0.299 36 F C 2.320 178.045 175.800 -0.125 0.000 1.097 36 F CA 1.259 59.160 58.000 -0.165 0.000 1.264 36 F CB -0.238 38.706 39.000 -0.094 0.000 1.001 36 F HN 0.212 nan 8.300 nan 0.000 0.479 37 E N -0.222 119.984 120.200 0.011 0.000 2.106 37 E HA -0.216 4.135 4.350 0.002 0.000 0.192 37 E C 2.062 178.583 176.600 -0.130 0.000 0.984 37 E CA 1.450 57.815 56.400 -0.059 0.000 0.806 37 E CB -0.237 29.478 29.700 0.025 0.000 0.750 37 E HN 0.582 nan 8.360 nan 0.000 0.458 38 E N 0.654 120.789 120.200 -0.107 0.000 2.072 38 E HA -0.179 4.172 4.350 0.002 0.000 0.191 38 E C 2.125 178.635 176.600 -0.149 0.000 0.985 38 E CA 0.532 56.872 56.400 -0.100 0.000 0.801 38 E CB -0.045 29.614 29.700 -0.070 0.000 0.750 38 E HN 0.075 nan 8.360 nan 0.000 0.452 39 L N 1.206 122.299 121.223 -0.217 0.000 1.970 39 L HA -0.201 4.140 4.340 0.002 0.000 0.212 39 L C 1.984 178.673 176.870 -0.302 0.000 1.071 39 L CA 1.697 56.380 54.840 -0.261 0.000 0.751 39 L CB -0.330 41.523 42.059 -0.344 0.000 0.889 39 L HN 0.112 nan 8.230 nan 0.000 0.432 40 I N 0.128 120.416 120.570 -0.470 0.000 2.493 40 I HA 0.008 4.179 4.170 0.002 0.000 0.254 40 I C 2.115 178.129 176.117 -0.172 0.000 1.160 40 I CA 1.253 62.331 61.300 -0.370 0.000 1.445 40 I CB -1.959 35.718 38.000 -0.538 0.000 1.086 40 I HN 0.602 nan 8.210 nan 0.000 0.433 41 G N 1.738 110.448 108.800 -0.149 0.000 2.199 41 G HA2 -0.291 3.670 3.960 0.002 0.000 0.254 41 G HA3 -0.291 3.670 3.960 0.002 0.000 0.254 41 G C 0.506 175.377 174.900 -0.049 0.000 0.982 41 G CA 0.434 45.488 45.100 -0.078 0.000 0.632 41 G HN 0.584 nan 8.290 nan 0.000 0.529 42 R N -0.635 119.834 120.500 -0.053 0.000 2.836 42 R HA 0.763 5.104 4.340 0.002 0.000 0.269 42 R C -0.220 176.071 176.300 -0.014 0.000 1.010 42 R CA -0.920 55.169 56.100 -0.017 0.000 0.930 42 R CB 1.247 31.554 30.300 0.011 0.000 1.218 42 R HN 0.125 nan 8.270 nan 0.000 0.473 43 K N 1.441 121.845 120.400 0.006 0.000 2.412 43 K HA 0.230 4.552 4.320 0.002 0.000 0.281 43 K C -1.170 175.441 176.600 0.017 0.000 1.027 43 K CA -0.330 55.968 56.287 0.017 0.000 0.989 43 K CB 1.079 33.589 32.500 0.018 0.000 0.935 43 K HN 0.435 nan 8.250 nan 0.000 0.475 44 V N 3.970 123.903 119.914 0.032 0.000 2.686 44 V HA 0.403 4.524 4.120 0.002 0.000 0.306 44 V C -1.430 174.609 176.094 -0.091 0.000 1.065 44 V CA -0.307 61.970 62.300 -0.038 0.000 0.894 44 V CB 2.313 34.134 31.823 -0.003 0.000 1.004 44 V HN 0.903 nan 8.190 nan 0.000 0.424 45 T N 7.515 121.940 114.554 -0.215 0.000 2.812 45 T HA 0.604 4.955 4.350 0.002 0.000 0.282 45 T C -0.859 173.623 174.700 -0.363 0.000 0.990 45 T CA 0.006 62.007 62.100 -0.166 0.000 0.960 45 T CB 0.939 69.768 68.868 -0.066 0.000 0.948 45 T HN 0.430 nan 8.240 nan 0.000 0.438 46 F N 2.349 122.231 119.950 -0.113 0.000 2.405 46 F HA 0.351 4.879 4.527 0.002 0.000 0.355 46 F C 1.366 177.078 175.800 -0.146 0.000 1.121 46 F CA -0.844 57.054 58.000 -0.169 0.000 1.112 46 F CB 1.289 40.098 39.000 -0.319 0.000 1.126 46 F HN 0.433 nan 8.300 nan 0.000 0.481 47 V N 0.038 119.913 119.914 -0.066 0.000 3.660 47 V HA 0.245 4.366 4.120 0.002 0.000 0.276 47 V C 0.011 176.076 176.094 -0.048 0.000 1.317 47 V CA 0.188 62.405 62.300 -0.138 0.000 1.097 47 V CB -0.170 31.327 31.823 -0.542 0.000 0.863 47 V HN 0.798 nan 8.190 nan 0.000 0.438 48 Q N 0.602 120.411 119.800 0.016 0.000 2.284 48 Q HA 0.406 4.747 4.340 0.002 0.000 0.269 48 Q C -2.033 174.035 176.000 0.114 0.000 1.026 48 Q CA -0.569 55.300 55.803 0.110 0.000 0.831 48 Q CB 2.390 31.232 28.738 0.174 0.000 1.322 48 Q HN 0.474 nan 8.270 nan 0.000 0.419 49 D N 2.696 123.149 120.400 0.087 0.000 2.248 49 D HA 0.479 5.120 4.640 0.002 0.000 0.246 49 D C -0.748 175.604 176.300 0.088 0.000 1.027 49 D CA -0.299 53.744 54.000 0.071 0.000 0.853 49 D CB 1.312 42.129 40.800 0.029 0.000 1.243 49 D HN 0.406 nan 8.370 nan 0.000 0.462 50 N N 0.396 119.175 118.700 0.132 0.000 2.265 50 N HA 0.320 5.061 4.740 0.002 0.000 0.300 50 N C -1.245 174.480 175.510 0.359 0.000 1.148 50 N CA -0.501 52.619 53.050 0.117 0.000 0.772 50 N CB 2.599 40.960 38.487 -0.210 0.000 1.434 50 N HN 0.472 nan 8.380 nan 0.000 0.481 51 H N -0.422 118.775 119.070 0.211 0.000 2.782 51 H HA 0.420 4.977 4.556 0.002 0.000 0.347 51 H C -1.187 174.316 175.328 0.291 0.000 1.038 51 H CA -0.504 55.700 56.048 0.260 0.000 1.255 51 H CB 1.053 30.897 29.762 0.137 0.000 1.623 51 H HN 0.654 nan 8.280 nan 0.000 0.525 52 S N 4.399 120.575 115.700 0.794 0.000 2.595 52 S HA 0.473 4.944 4.470 0.002 0.000 0.281 52 S C -1.214 173.680 174.600 0.489 0.000 1.117 52 S CA -1.132 57.400 58.200 0.552 0.000 0.873 52 S CB 2.739 66.309 63.200 0.617 0.000 1.108 52 S HN 0.685 nan 8.310 nan 0.000 0.477 53 K N 0.808 121.404 120.400 0.327 0.000 2.378 53 K HA 0.707 5.028 4.320 0.002 0.000 0.252 53 K C -1.441 175.319 176.600 0.267 0.000 0.931 53 K CA -0.403 56.061 56.287 0.294 0.000 0.794 53 K CB 1.885 34.513 32.500 0.213 0.000 1.181 53 K HN 0.752 nan 8.250 nan 0.000 0.425 54 S N 2.208 118.074 115.700 0.277 0.000 2.546 54 S HA 0.403 4.874 4.470 0.002 0.000 0.274 54 S C -1.328 173.329 174.600 0.094 0.000 1.121 54 S CA -0.970 57.337 58.200 0.179 0.000 0.887 54 S CB 1.725 65.031 63.200 0.176 0.000 1.094 54 S HN 0.528 nan 8.310 nan 0.000 0.474 55 K N 1.181 121.536 120.400 -0.075 0.000 2.126 55 K HA 0.291 4.612 4.320 0.002 0.000 0.257 55 K C 0.106 176.554 176.600 -0.254 0.000 1.007 55 K CA -0.709 55.355 56.287 -0.371 0.000 0.928 55 K CB 0.626 32.895 32.500 -0.384 0.000 1.013 55 K HN 0.447 nan 8.250 nan 0.000 0.473 56 K N 1.453 121.671 120.400 -0.304 0.000 2.561 56 K HA -0.202 4.119 4.320 0.002 0.000 0.280 56 K C -0.369 176.118 176.600 -0.188 0.000 0.975 56 K CA 1.133 57.315 56.287 -0.174 0.000 1.024 56 K CB -0.042 32.367 32.500 -0.152 0.000 0.883 56 K HN 0.730 nan 8.250 nan 0.000 0.496 57 N N -0.075 118.522 118.700 -0.173 0.000 2.936 57 N HA -0.202 4.539 4.740 0.002 0.000 0.236 57 N C -0.803 174.483 175.510 -0.374 0.000 0.930 57 N CA 0.664 53.531 53.050 -0.306 0.000 0.966 57 N CB -0.833 37.452 38.487 -0.336 0.000 1.090 57 N HN 0.173 nan 8.380 nan 0.000 0.592 58 V N 1.602 121.355 119.914 -0.269 0.000 2.521 58 V HA 0.233 4.354 4.120 0.002 0.000 0.286 58 V C 0.403 176.280 176.094 -0.363 0.000 1.034 58 V CA 0.090 62.212 62.300 -0.296 0.000 1.045 58 V CB 1.175 32.884 31.823 -0.190 0.000 0.974 58 V HN 0.202 nan 8.190 nan 0.000 0.480 59 L N 6.799 127.723 121.223 -0.499 0.000 2.333 59 L HA 0.629 4.970 4.340 0.002 0.000 0.280 59 L C -0.006 176.513 176.870 -0.584 0.000 1.004 59 L CA -0.555 53.931 54.840 -0.591 0.000 0.820 59 L CB 1.068 42.648 42.059 -0.797 0.000 1.247 59 L HN 0.672 nan 8.230 nan 0.000 0.416 60 R N 4.698 124.741 120.500 -0.761 0.000 2.387 60 R HA 0.806 5.147 4.340 0.002 0.000 0.314 60 R C -0.576 175.352 176.300 -0.620 0.000 0.958 60 R CA 0.292 56.009 56.100 -0.639 0.000 0.846 60 R CB 1.582 31.410 30.300 -0.787 0.000 1.147 60 R HN 0.884 nan 8.270 nan 0.000 0.447 61 G N 1.858 110.311 108.800 -0.579 0.000 2.359 61 G HA2 0.221 4.182 3.960 0.002 0.000 0.303 61 G HA3 0.221 4.182 3.960 0.002 0.000 0.303 61 G C -1.234 173.408 174.900 -0.430 0.000 1.293 61 G CA -0.648 43.979 45.100 -0.788 0.000 0.964 61 G HN 0.787 nan 8.290 nan 0.000 0.531 62 L N 0.125 121.176 121.223 -0.288 0.000 2.827 62 L HA -0.053 4.288 4.340 0.002 0.000 0.716 62 L C 0.003 176.989 176.870 0.193 0.000 1.244 62 L CA 0.805 55.678 54.840 0.056 0.000 1.332 62 L CB -1.833 40.314 42.059 0.146 0.000 2.036 62 L HN 0.954 nan 8.230 nan 0.000 0.930 63 H N 1.323 120.565 119.070 0.286 0.000 2.621 63 H HA 0.913 5.470 4.556 0.001 0.000 0.360 63 H C -0.135 175.443 175.328 0.416 0.000 1.163 63 H CA -0.326 55.878 56.048 0.261 0.000 1.194 63 H CB 1.862 31.751 29.762 0.212 0.000 1.649 63 H HN 0.275 nan 8.280 nan 0.000 0.532 64 F N -1.499 118.597 119.950 0.244 0.000 2.842 64 F HA 0.382 4.909 4.527 0.000 0.000 0.319 64 F C -2.151 173.698 175.800 0.081 0.000 1.159 64 F CA -1.076 57.013 58.000 0.149 0.000 0.902 64 F CB 1.391 40.472 39.000 0.134 0.000 1.311 64 F HN 0.381 nan 8.300 nan 0.000 0.453 65 Q N 1.441 121.351 119.800 0.184 0.000 2.375 65 Q HA 0.555 4.896 4.340 0.002 0.000 0.271 65 Q C -1.062 175.057 176.000 0.199 0.000 1.074 65 Q CA -1.182 54.638 55.803 0.029 0.000 0.808 65 Q CB 3.251 31.974 28.738 -0.025 0.000 1.327 65 Q HN 0.640 nan 8.270 nan 0.000 0.441 66 R N 0.169 120.753 120.500 0.140 0.000 2.577 66 R HA 0.423 4.764 4.340 0.002 0.000 0.269 66 R C 0.950 177.316 176.300 0.110 0.000 1.084 66 R CA 0.678 56.884 56.100 0.177 0.000 1.163 66 R CB 0.416 30.804 30.300 0.148 0.000 1.100 66 R HN 0.916 nan 8.270 nan 0.000 0.547 67 G N 1.503 110.364 108.800 0.102 0.000 2.698 67 G HA2 -0.391 3.570 3.960 0.002 0.000 0.346 67 G HA3 -0.391 3.570 3.960 0.002 0.000 0.346 67 G C 0.642 175.579 174.900 0.062 0.000 1.287 67 G CA 0.663 45.806 45.100 0.071 0.000 0.990 67 G HN 0.664 nan 8.290 nan 0.000 0.545 68 E N 1.581 121.812 120.200 0.051 0.000 2.409 68 E HA -0.024 4.327 4.350 0.002 0.000 0.198 68 E C 1.899 178.527 176.600 0.047 0.000 1.024 68 E CA 0.636 57.064 56.400 0.046 0.000 0.861 68 E CB -0.207 29.518 29.700 0.043 0.000 0.788 68 E HN 0.515 nan 8.360 nan 0.000 0.521 69 N N 0.514 119.243 118.700 0.048 0.000 2.230 69 N HA 0.090 4.831 4.740 0.002 0.000 0.202 69 N C 0.058 175.585 175.510 0.030 0.000 1.119 69 N CA 0.033 53.107 53.050 0.040 0.000 0.851 69 N CB 0.580 39.088 38.487 0.036 0.000 0.990 69 N HN -0.027 nan 8.380 nan 0.000 0.497 70 A N 1.227 124.079 122.820 0.053 0.000 2.567 70 A HA 0.029 4.350 4.320 0.002 0.000 0.240 70 A C 0.323 177.930 177.584 0.037 0.000 1.053 70 A CA 0.452 52.532 52.037 0.071 0.000 0.755 70 A CB 0.190 19.243 19.000 0.089 0.000 0.978 70 A HN 0.252 nan 8.150 nan 0.000 0.507 71 Q N 0.843 120.662 119.800 0.031 0.000 2.306 71 Q HA 0.584 4.925 4.340 0.002 0.000 0.265 71 Q C 0.221 176.237 176.000 0.027 0.000 1.022 71 Q CA -0.445 55.360 55.803 0.002 0.000 0.853 71 Q CB 2.170 30.868 28.738 -0.066 0.000 1.327 71 Q HN 0.855 nan 8.270 nan 0.000 0.449 72 G N 1.529 110.355 108.800 0.044 0.000 2.356 72 G HA2 0.558 4.519 3.960 0.002 0.000 0.322 72 G HA3 0.558 4.519 3.960 0.002 0.000 0.322 72 G C -0.942 174.078 174.900 0.200 0.000 1.125 72 G CA -0.487 44.619 45.100 0.009 0.000 0.885 72 G HN 0.365 nan 8.290 nan 0.000 0.467 73 K N 0.960 121.422 120.400 0.103 0.000 2.397 73 K HA 0.442 4.763 4.320 0.002 0.000 0.253 73 K C -1.506 175.295 176.600 0.335 0.000 0.932 73 K CA -0.851 55.592 56.287 0.260 0.000 0.795 73 K CB 2.758 35.318 32.500 0.100 0.000 1.159 73 K HN 0.303 nan 8.250 nan 0.000 0.424 74 L N 4.189 125.579 121.223 0.279 0.000 2.294 74 L HA 0.461 4.802 4.340 0.002 0.000 0.283 74 L C -0.964 175.828 176.870 -0.131 0.000 1.015 74 L CA -0.631 54.262 54.840 0.088 0.000 0.831 74 L CB 1.481 43.343 42.059 -0.327 0.000 1.217 74 L HN 0.493 nan 8.230 nan 0.000 0.420 75 V N 3.758 123.572 119.914 -0.166 0.000 2.864 75 V HA 0.913 5.034 4.120 0.002 0.000 0.314 75 V C -0.642 175.174 176.094 -0.463 0.000 1.073 75 V CA -0.643 61.394 62.300 -0.439 0.000 0.956 75 V CB 1.901 33.438 31.823 -0.477 0.000 1.023 75 V HN 1.023 nan 8.190 nan 0.000 0.435 76 R N 1.822 121.886 120.500 -0.727 0.000 2.747 76 R HA 0.748 5.089 4.340 0.002 0.000 0.272 76 R C -1.813 174.125 176.300 -0.604 0.000 1.032 76 R CA -0.588 55.227 56.100 -0.474 0.000 0.896 76 R CB 1.322 31.471 30.300 -0.252 0.000 1.253 76 R HN 0.873 nan 8.270 nan 0.000 0.461 77 C N 1.244 120.381 119.300 -0.273 0.000 2.316 77 C HA 0.719 5.180 4.460 0.002 0.000 0.324 77 C C 1.202 176.156 174.990 -0.060 0.000 1.226 77 C CA 0.120 59.053 59.018 -0.142 0.000 1.450 77 C CB 0.332 28.070 27.740 -0.004 0.000 2.123 77 C HN 0.899 nan 8.230 nan 0.000 0.454 78 A N 4.393 127.178 122.820 -0.059 0.000 2.072 78 A HA 0.390 4.712 4.320 0.002 0.000 0.216 78 A C 0.462 178.086 177.584 0.067 0.000 1.156 78 A CA 0.810 52.852 52.037 0.009 0.000 0.701 78 A CB 0.118 19.086 19.000 -0.054 0.000 0.816 78 A HN 0.826 nan 8.150 nan 0.000 0.458 79 V N -1.455 118.504 119.914 0.075 0.000 2.777 79 V HA 0.632 4.753 4.120 0.002 0.000 0.306 79 V C 0.571 176.737 176.094 0.120 0.000 1.112 79 V CA -0.246 62.119 62.300 0.109 0.000 0.917 79 V CB 0.681 32.582 31.823 0.130 0.000 1.018 79 V HN 1.302 nan 8.190 nan 0.000 0.426 80 G N 3.853 112.721 108.800 0.114 0.000 2.525 80 G HA2 -0.121 3.840 3.960 0.002 0.000 0.248 80 G HA3 -0.121 3.840 3.960 0.002 0.000 0.248 80 G C -0.408 174.554 174.900 0.102 0.000 1.238 80 G CA 0.574 45.745 45.100 0.118 0.000 0.926 80 G HN 1.153 nan 8.290 nan 0.000 0.574 81 E N -1.347 118.922 120.200 0.115 0.000 2.363 81 E HA 0.535 4.886 4.350 0.002 0.000 0.281 81 E C -0.580 176.111 176.600 0.151 0.000 0.953 81 E CA -0.407 56.063 56.400 0.117 0.000 0.778 81 E CB 2.117 31.882 29.700 0.109 0.000 1.220 81 E HN 1.640 nan 8.360 nan 0.000 0.431 82 V N 0.623 120.636 119.914 0.165 0.000 3.102 82 V HA 0.709 4.830 4.120 0.002 0.000 0.312 82 V C -1.202 175.067 176.094 0.293 0.000 1.135 82 V CA -1.000 61.436 62.300 0.226 0.000 1.022 82 V CB 1.700 33.577 31.823 0.090 0.000 1.056 82 V HN 0.661 nan 8.190 nan 0.000 0.436 83 F N 2.188 122.280 119.950 0.236 0.000 2.361 83 F HA 0.709 5.237 4.527 0.001 0.000 0.364 83 F C -0.299 175.669 175.800 0.280 0.000 1.117 83 F CA -0.513 57.618 58.000 0.220 0.000 1.071 83 F CB 0.829 39.964 39.000 0.225 0.000 1.188 83 F HN 0.854 nan 8.300 nan 0.000 0.464 84 D N 4.371 124.634 120.400 -0.228 0.000 2.175 84 D HA 0.598 5.239 4.640 0.002 0.000 0.248 84 D C -1.333 174.796 176.300 -0.285 0.000 1.047 84 D CA -0.163 53.798 54.000 -0.065 0.000 0.883 84 D CB 1.635 42.517 40.800 0.136 0.000 1.180 84 D HN 0.336 nan 8.370 nan 0.000 0.438 85 V N 1.952 121.837 119.914 -0.048 0.000 2.789 85 V HA 0.807 4.928 4.120 0.002 0.000 0.311 85 V C -0.497 175.708 176.094 0.185 0.000 1.073 85 V CA -0.847 61.433 62.300 -0.034 0.000 0.921 85 V CB 1.694 33.420 31.823 -0.162 0.000 1.009 85 V HN 0.737 nan 8.190 nan 0.000 0.426 86 A N 3.787 126.731 122.820 0.206 0.000 2.356 86 A HA 0.897 5.219 4.320 0.002 0.000 0.310 86 A C -1.194 176.599 177.584 0.349 0.000 1.075 86 A CA -0.542 51.669 52.037 0.289 0.000 0.746 86 A CB 1.763 20.865 19.000 0.170 0.000 1.221 86 A HN 0.684 nan 8.150 nan 0.000 0.443 87 V N 2.460 122.575 119.914 0.335 0.000 2.487 87 V HA 0.299 4.421 4.120 0.002 0.000 0.298 87 V C -0.633 175.410 176.094 -0.084 0.000 1.028 87 V CA -0.702 61.696 62.300 0.164 0.000 0.860 87 V CB 1.855 33.708 31.823 0.051 0.000 0.991 87 V HN 0.947 nan 8.190 nan 0.000 0.427 88 D N 4.624 124.818 120.400 -0.343 0.000 2.343 88 D HA 0.236 4.877 4.640 0.002 0.000 0.255 88 D C 0.568 176.528 176.300 -0.568 0.000 1.187 88 D CA -0.092 53.338 54.000 -0.950 0.000 0.875 88 D CB 1.028 41.462 40.800 -0.610 0.000 1.136 88 D HN 0.623 nan 8.370 nan 0.000 0.469 89 I N 0.526 120.806 120.570 -0.482 0.000 3.833 89 I HA 0.337 4.508 4.170 0.002 0.000 0.328 89 I C -0.024 176.161 176.117 0.113 0.000 1.554 89 I CA -0.755 60.455 61.300 -0.151 0.000 1.116 89 I CB 0.201 38.005 38.000 -0.326 0.000 1.182 89 I HN -0.104 nan 8.210 nan 0.000 0.459 90 R N 2.192 122.715 120.500 0.037 0.000 2.242 90 R HA 0.275 4.616 4.340 0.002 0.000 0.334 90 R C 0.710 176.975 176.300 -0.059 0.000 1.071 90 R CA -0.268 55.820 56.100 -0.019 0.000 0.922 90 R CB 0.936 31.195 30.300 -0.068 0.000 1.023 90 R HN 0.295 nan 8.270 nan 0.000 0.458 91 K N 1.647 121.857 120.400 -0.316 0.000 2.160 91 K HA -0.179 4.142 4.320 0.002 0.000 0.206 91 K C 0.816 177.143 176.600 -0.454 0.000 1.047 91 K CA 1.150 56.991 56.287 -0.743 0.000 0.930 91 K CB 0.233 32.420 32.500 -0.521 0.000 0.720 91 K HN 0.481 nan 8.250 nan 0.000 0.450 92 E N 0.751 120.818 120.200 -0.221 0.000 2.479 92 E HA 0.013 4.364 4.350 0.002 0.000 0.193 92 E C 0.244 176.801 176.600 -0.072 0.000 1.049 92 E CA 0.076 56.396 56.400 -0.133 0.000 0.870 92 E CB 0.475 30.124 29.700 -0.086 0.000 0.944 92 E HN 0.039 nan 8.360 nan 0.000 0.492 93 S N 2.354 118.027 115.700 -0.045 0.000 2.548 93 S HA 0.131 4.602 4.470 0.002 0.000 0.277 93 S C -1.359 173.265 174.600 0.041 0.000 1.315 93 S CA -1.345 56.861 58.200 0.011 0.000 1.050 93 S CB 1.106 64.318 63.200 0.019 0.000 0.918 93 S HN -0.103 nan 8.310 nan 0.000 0.497 94 P HA -0.032 nan 4.420 nan 0.000 0.225 94 P C 0.703 178.030 177.300 0.046 0.000 1.148 94 P CA 0.976 64.096 63.100 0.032 0.000 0.779 94 P CB -0.307 31.405 31.700 0.020 0.000 0.780 95 T N -4.931 109.653 114.554 0.050 0.000 3.174 95 T HA 0.177 4.528 4.350 0.002 0.000 0.269 95 T C 0.215 174.929 174.700 0.024 0.000 1.017 95 T CA -0.799 61.318 62.100 0.029 0.000 0.899 95 T CB -1.075 67.807 68.868 0.023 0.000 1.077 95 T HN -0.160 nan 8.240 nan 0.000 0.552 96 F N 2.970 122.865 119.950 -0.092 0.000 2.635 96 F HA 0.360 4.888 4.527 0.003 0.000 0.379 96 F C 1.528 177.280 175.800 -0.080 0.000 1.094 96 F CA 1.249 59.178 58.000 -0.118 0.000 1.300 96 F CB -0.166 38.774 39.000 -0.100 0.000 1.035 96 F HN 0.452 nan 8.300 nan 0.000 0.581 97 G N 3.541 111.748 108.800 -0.988 0.000 2.212 97 G HA2 -0.303 3.658 3.960 0.002 0.000 0.266 97 G HA3 -0.303 3.658 3.960 0.002 0.000 0.266 97 G C 0.336 175.094 174.900 -0.236 0.000 0.978 97 G CA 0.377 45.048 45.100 -0.715 0.000 0.632 97 G HN 0.767 nan 8.290 nan 0.000 0.537 98 Q N -0.260 119.448 119.800 -0.155 0.000 2.312 98 Q HA 0.552 4.893 4.340 0.002 0.000 0.236 98 Q C 0.403 176.431 176.000 0.046 0.000 0.965 98 Q CA -0.110 55.657 55.803 -0.060 0.000 0.894 98 Q CB 0.882 29.563 28.738 -0.096 0.000 1.225 98 Q HN 0.658 nan 8.270 nan 0.000 0.478 99 W N -0.413 120.850 121.300 -0.061 0.000 3.029 99 W HA 0.722 5.382 4.660 0.001 0.000 0.339 99 W C -1.949 174.554 176.519 -0.026 0.000 1.198 99 W CA -0.959 56.363 57.345 -0.038 0.000 1.148 99 W CB 0.316 29.726 29.460 -0.082 0.000 1.451 99 W HN 0.298 nan 8.180 nan 0.000 0.564 100 V N 1.243 121.264 119.914 0.178 0.000 2.709 100 V HA 0.805 4.926 4.120 0.002 0.000 0.308 100 V C -0.035 176.183 176.094 0.206 0.000 1.062 100 V CA -0.549 61.757 62.300 0.011 0.000 0.901 100 V CB 1.748 33.564 31.823 -0.012 0.000 1.003 100 V HN 0.840 nan 8.190 nan 0.000 0.425 101 G N 2.558 111.456 108.800 0.163 0.000 2.590 101 G HA2 0.700 4.661 3.960 0.002 0.000 0.310 101 G HA3 0.700 4.661 3.960 0.002 0.000 0.310 101 G C -1.590 173.203 174.900 -0.178 0.000 1.347 101 G CA -0.521 44.495 45.100 -0.139 0.000 0.963 101 G HN 0.591 nan 8.290 nan 0.000 0.494 102 V N 2.262 121.948 119.914 -0.381 0.000 2.760 102 V HA 0.393 4.514 4.120 0.002 0.000 0.309 102 V C -0.871 175.186 176.094 -0.061 0.000 1.077 102 V CA -1.425 60.814 62.300 -0.101 0.000 0.910 102 V CB 2.209 34.003 31.823 -0.048 0.000 1.008 102 V HN 0.706 nan 8.190 nan 0.000 0.424 103 N N 4.040 122.807 118.700 0.113 0.000 2.458 103 N HA 0.524 5.266 4.740 0.002 0.000 0.270 103 N C -0.988 174.568 175.510 0.078 0.000 1.102 103 N CA -0.072 53.075 53.050 0.162 0.000 0.967 103 N CB 1.523 40.122 38.487 0.187 0.000 1.078 103 N HN 0.516 nan 8.380 nan 0.000 0.471 104 L N 1.390 122.660 121.223 0.079 0.000 2.356 104 L HA 0.473 4.814 4.340 0.002 0.000 0.277 104 L C 0.235 177.131 176.870 0.043 0.000 0.996 104 L CA -0.609 54.253 54.840 0.037 0.000 0.822 104 L CB 1.626 43.705 42.059 0.033 0.000 1.256 104 L HN 0.536 nan 8.230 nan 0.000 0.413 105 S N 1.142 116.848 115.700 0.010 0.000 2.661 105 S HA 0.683 5.154 4.470 0.002 0.000 0.285 105 S C 0.531 175.127 174.600 -0.007 0.000 1.138 105 S CA -0.099 58.113 58.200 0.021 0.000 0.855 105 S CB 1.871 65.089 63.200 0.030 0.000 1.136 105 S HN 0.609 nan 8.310 nan 0.000 0.484 106 A N 0.607 123.440 122.820 0.021 0.000 1.933 106 A HA -0.038 4.283 4.320 0.002 0.000 0.218 106 A C 1.999 179.568 177.584 -0.025 0.000 1.175 106 A CA 2.149 54.202 52.037 0.028 0.000 0.628 106 A CB -1.218 17.828 19.000 0.078 0.000 0.814 106 A HN 0.957 nan 8.150 nan 0.000 0.444 107 E N 1.512 121.698 120.200 -0.023 0.000 2.015 107 E HA -0.210 4.141 4.350 0.002 0.000 0.191 107 E C 1.707 178.228 176.600 -0.132 0.000 0.991 107 E CA 1.876 58.239 56.400 -0.062 0.000 0.802 107 E CB -0.418 29.269 29.700 -0.022 0.000 0.759 107 E HN 0.743 nan 8.360 nan 0.000 0.447 108 N N 0.551 119.188 118.700 -0.105 0.000 2.459 108 N HA -0.140 4.601 4.740 0.002 0.000 0.181 108 N C -0.058 175.328 175.510 -0.208 0.000 1.046 108 N CA 0.997 53.965 53.050 -0.137 0.000 0.904 108 N CB -0.155 38.283 38.487 -0.081 0.000 0.964 108 N HN 0.180 nan 8.380 nan 0.000 0.444 109 K N -0.860 119.409 120.400 -0.219 0.000 3.088 109 K HA -0.239 4.082 4.320 0.002 0.000 0.273 109 K C -0.634 175.838 176.600 -0.214 0.000 1.111 109 K CA 0.541 56.654 56.287 -0.289 0.000 0.803 109 K CB -1.264 30.863 32.500 -0.622 0.000 1.226 109 K HN 0.439 nan 8.250 nan 0.000 0.485 110 R N 1.086 121.504 120.500 -0.137 0.000 2.641 110 R HA 0.206 4.547 4.340 0.002 0.000 0.269 110 R C 0.233 176.487 176.300 -0.076 0.000 1.074 110 R CA 0.145 56.188 56.100 -0.094 0.000 1.133 110 R CB 0.566 30.830 30.300 -0.059 0.000 1.029 110 R HN 0.180 nan 8.270 nan 0.000 0.488 111 Q N 1.368 121.139 119.800 -0.047 0.000 2.397 111 Q HA 0.434 4.775 4.340 0.002 0.000 0.275 111 Q C -1.435 174.573 176.000 0.014 0.000 1.090 111 Q CA -1.102 54.677 55.803 -0.041 0.000 0.809 111 Q CB 2.571 31.295 28.738 -0.023 0.000 1.362 111 Q HN 0.212 nan 8.270 nan 0.000 0.431 112 L N 1.880 123.115 121.223 0.020 0.000 2.341 112 L HA 0.491 4.832 4.340 0.002 0.000 0.278 112 L C -1.644 175.328 176.870 0.169 0.000 1.005 112 L CA -0.255 54.630 54.840 0.075 0.000 0.818 112 L CB 1.358 43.441 42.059 0.041 0.000 1.259 112 L HN 0.735 nan 8.230 nan 0.000 0.418 113 W N 8.153 129.465 121.300 0.021 0.000 2.349 113 W HA 0.561 5.223 4.660 0.002 0.000 0.309 113 W C -1.663 174.842 176.519 -0.023 0.000 1.083 113 W CA -0.893 56.502 57.345 0.084 0.000 1.224 113 W CB 1.190 30.789 29.460 0.231 0.000 1.256 113 W HN 0.392 nan 8.180 nan 0.000 0.461 114 I N 9.297 129.473 120.570 -0.657 0.000 2.437 114 I HA 0.225 4.396 4.170 0.002 0.000 0.279 114 I C -2.053 173.379 176.117 -1.142 0.000 1.028 114 I CA -2.228 58.578 61.300 -0.823 0.000 1.142 114 I CB 1.559 39.358 38.000 -0.336 0.000 1.266 114 I HN 0.135 nan 8.210 nan 0.000 0.461 115 P HA 0.116 nan 4.420 nan 0.000 0.274 115 P C -0.513 176.676 177.300 -0.186 0.000 1.260 115 P CA -0.451 62.159 63.100 -0.816 0.000 0.793 115 P CB 0.497 31.925 31.700 -0.454 0.000 1.048 116 E N -0.172 120.018 120.200 -0.016 0.000 2.415 116 E HA 0.286 4.637 4.350 0.002 0.000 0.262 116 E C 0.939 177.670 176.600 0.218 0.000 1.038 116 E CA 0.829 57.290 56.400 0.102 0.000 0.921 116 E CB -0.304 29.450 29.700 0.091 0.000 0.950 116 E HN 0.794 nan 8.360 nan 0.000 0.438 117 G N 1.831 110.742 108.800 0.185 0.000 2.179 117 G HA2 -0.230 3.731 3.960 0.002 0.000 0.220 117 G HA3 -0.230 3.731 3.960 0.002 0.000 0.220 117 G C -0.397 174.441 174.900 -0.103 0.000 0.990 117 G CA -0.533 44.608 45.100 0.069 0.000 0.646 117 G HN 0.345 nan 8.290 nan 0.000 0.517 118 F N 0.842 120.777 119.950 -0.025 0.000 2.561 118 F HA 0.840 5.369 4.527 0.003 0.000 0.321 118 F C 0.489 176.320 175.800 0.051 0.000 1.065 118 F CA -0.603 57.387 58.000 -0.017 0.000 0.934 118 F CB 2.056 41.038 39.000 -0.030 0.000 1.215 118 F HN 0.301 nan 8.300 nan 0.000 0.471 119 A N 1.285 124.228 122.820 0.205 0.000 2.306 119 A HA 0.583 4.904 4.320 0.002 0.000 0.330 119 A C -1.254 176.547 177.584 0.361 0.000 1.146 119 A CA -0.365 51.842 52.037 0.284 0.000 0.827 119 A CB 0.825 19.930 19.000 0.176 0.000 1.178 119 A HN 0.889 nan 8.150 nan 0.000 0.490 120 H N -0.012 119.222 119.070 0.273 0.000 2.768 120 H HA 0.668 5.225 4.556 0.002 0.000 0.371 120 H C -0.401 175.051 175.328 0.206 0.000 1.151 120 H CA 0.026 56.228 56.048 0.255 0.000 1.165 120 H CB 2.098 32.045 29.762 0.308 0.000 1.722 120 H HN 1.028 nan 8.280 nan 0.000 0.543 121 G N 2.159 110.620 108.800 -0.565 0.000 2.623 121 G HA2 0.472 4.433 3.960 0.002 0.000 0.290 121 G HA3 0.472 4.433 3.960 0.002 0.000 0.290 121 G C -2.059 172.740 174.900 -0.169 0.000 1.437 121 G CA -0.529 44.327 45.100 -0.407 0.000 0.798 121 G HN 0.604 nan 8.290 nan 0.000 0.488 122 F N -1.560 118.292 119.950 -0.164 0.000 2.719 122 F HA 0.790 5.318 4.527 0.002 0.000 0.309 122 F C -1.596 174.234 175.800 0.049 0.000 1.138 122 F CA -1.402 56.594 58.000 -0.007 0.000 0.943 122 F CB 1.309 40.151 39.000 -0.264 0.000 1.304 122 F HN 0.514 nan 8.300 nan 0.000 0.445 123 V N 1.043 121.256 119.914 0.498 0.000 2.604 123 V HA 0.548 4.669 4.120 0.002 0.000 0.305 123 V C -0.367 175.954 176.094 0.379 0.000 1.043 123 V CA -0.781 61.691 62.300 0.286 0.000 0.888 123 V CB 1.990 34.075 31.823 0.436 0.000 0.995 123 V HN 0.940 nan 8.190 nan 0.000 0.429 124 T N 5.456 120.140 114.554 0.217 0.000 2.814 124 T HA 0.373 4.724 4.350 0.002 0.000 0.297 124 T C 1.095 175.882 174.700 0.144 0.000 0.956 124 T CA -0.020 62.198 62.100 0.197 0.000 1.123 124 T CB 0.660 69.593 68.868 0.109 0.000 0.902 124 T HN 0.465 nan 8.240 nan 0.000 0.528 125 L N 2.112 123.434 121.223 0.165 0.000 2.357 125 L HA 0.122 4.463 4.340 0.002 0.000 0.211 125 L C 1.739 178.660 176.870 0.085 0.000 1.075 125 L CA 0.029 54.952 54.840 0.137 0.000 0.830 125 L CB -0.168 41.990 42.059 0.165 0.000 0.996 125 L HN 0.611 nan 8.230 nan 0.000 0.467 126 S N -0.951 114.803 115.700 0.090 0.000 2.655 126 S HA 0.038 4.509 4.470 0.002 0.000 0.265 126 S C 0.974 175.595 174.600 0.034 0.000 1.240 126 S CA -0.519 57.726 58.200 0.075 0.000 0.986 126 S CB 1.491 64.754 63.200 0.106 0.000 0.985 126 S HN 0.233 nan 8.310 nan 0.000 0.562 127 E N -0.245 119.982 120.200 0.045 0.000 2.114 127 E HA -0.183 4.168 4.350 0.002 0.000 0.199 127 E C -0.701 175.765 176.600 -0.223 0.000 1.008 127 E CA 1.388 57.772 56.400 -0.026 0.000 0.810 127 E CB 0.010 29.794 29.700 0.139 0.000 0.739 127 E HN 0.685 nan 8.360 nan 0.000 0.456 128 Y N -2.107 118.229 120.300 0.061 0.000 2.597 128 Y HA 0.607 5.158 4.550 0.002 0.000 0.340 128 Y C -0.636 175.323 175.900 0.099 0.000 1.097 128 Y CA -0.591 57.554 58.100 0.076 0.000 1.037 128 Y CB 2.303 40.806 38.460 0.071 0.000 1.305 128 Y HN -0.013 nan 8.280 nan 0.000 0.463 129 A N 1.370 124.358 122.820 0.279 0.000 2.455 129 A HA 0.734 5.055 4.320 0.002 0.000 0.300 129 A C -1.535 176.205 177.584 0.260 0.000 1.040 129 A CA -0.840 51.335 52.037 0.231 0.000 0.697 129 A CB 1.400 20.517 19.000 0.195 0.000 1.265 129 A HN 0.718 nan 8.150 nan 0.000 0.407 130 E N 1.165 121.502 120.200 0.229 0.000 2.129 130 E HA 0.441 4.792 4.350 0.002 0.000 0.268 130 E C -1.780 174.926 176.600 0.177 0.000 0.900 130 E CA -0.239 56.320 56.400 0.265 0.000 0.755 130 E CB 2.067 31.939 29.700 0.288 0.000 1.117 130 E HN 0.504 nan 8.360 nan 0.000 0.410 131 F N 3.759 123.704 119.950 -0.009 0.000 2.443 131 F HA 0.450 4.978 4.527 0.002 0.000 0.335 131 F C -1.113 174.571 175.800 -0.193 0.000 1.104 131 F CA -0.703 57.150 58.000 -0.245 0.000 1.013 131 F CB 0.740 39.452 39.000 -0.479 0.000 1.136 131 F HN 0.290 nan 8.300 nan 0.000 0.470 132 L N 6.101 126.922 121.223 -0.671 0.000 2.346 132 L HA 0.498 4.839 4.340 0.002 0.000 0.276 132 L C -1.442 175.149 176.870 -0.465 0.000 1.006 132 L CA -1.004 53.620 54.840 -0.358 0.000 0.817 132 L CB 1.745 43.608 42.059 -0.327 0.000 1.272 132 L HN 0.517 nan 8.230 nan 0.000 0.421 133 Y N 0.744 120.943 120.300 -0.169 0.000 2.545 133 Y HA 0.593 5.144 4.550 0.002 0.000 0.348 133 Y C -0.502 175.348 175.900 -0.083 0.000 1.002 133 Y CA -1.475 56.566 58.100 -0.098 0.000 1.039 133 Y CB 1.772 40.325 38.460 0.155 0.000 1.271 133 Y HN 0.333 nan 8.280 nan 0.000 0.467 134 K N 1.371 121.804 120.400 0.054 0.000 2.443 134 K HA 0.899 5.220 4.320 0.002 0.000 0.252 134 K C -1.263 175.488 176.600 0.252 0.000 0.933 134 K CA -0.900 55.353 56.287 -0.057 0.000 0.792 134 K CB 2.659 34.757 32.500 -0.670 0.000 1.185 134 K HN 0.792 nan 8.250 nan 0.000 0.425 135 A N 0.682 123.720 122.820 0.364 0.000 2.374 135 A HA 0.419 4.740 4.320 0.002 0.000 0.317 135 A C 0.697 178.401 177.584 0.199 0.000 1.094 135 A CA -0.639 51.596 52.037 0.330 0.000 0.765 135 A CB 1.058 20.167 19.000 0.182 0.000 1.268 135 A HN 0.785 nan 8.150 nan 0.000 0.438 136 T N -1.072 113.484 114.554 0.004 0.000 3.148 136 T HA 0.141 4.492 4.350 0.002 0.000 0.253 136 T C 0.471 175.053 174.700 -0.197 0.000 1.134 136 T CA 0.527 62.490 62.100 -0.227 0.000 1.051 136 T CB -0.337 68.398 68.868 -0.222 0.000 0.959 136 T HN 0.511 nan 8.240 nan 0.000 0.525 137 N N -0.425 118.166 118.700 -0.182 0.000 2.591 137 N HA 0.309 5.050 4.740 0.002 0.000 0.263 137 N C -1.856 173.519 175.510 -0.225 0.000 1.308 137 N CA -0.762 52.146 53.050 -0.236 0.000 0.837 137 N CB 1.512 39.946 38.487 -0.088 0.000 1.548 137 N HN 0.093 nan 8.380 nan 0.000 0.493 138 Y N 0.825 121.160 120.300 0.059 0.000 2.397 138 Y HA 0.204 4.755 4.550 0.001 0.000 0.335 138 Y C 0.440 176.402 175.900 0.102 0.000 1.213 138 Y CA 0.216 58.387 58.100 0.118 0.000 1.391 138 Y CB 0.237 38.758 38.460 0.101 0.000 1.293 138 Y HN 0.321 nan 8.280 nan 0.000 0.557 139 Y N 0.809 121.209 120.300 0.168 0.000 2.610 139 Y HA 0.139 4.690 4.550 0.002 0.000 0.332 139 Y C 0.676 176.622 175.900 0.076 0.000 1.201 139 Y CA 0.305 58.456 58.100 0.085 0.000 1.465 139 Y CB 0.653 39.138 38.460 0.043 0.000 1.283 139 Y HN 0.458 nan 8.280 nan 0.000 0.563 140 S N 5.109 120.882 115.700 0.121 0.000 2.745 140 S HA 0.368 4.839 4.470 0.002 0.000 0.283 140 S C -2.067 172.552 174.600 0.032 0.000 1.170 140 S CA -1.614 56.629 58.200 0.073 0.000 1.119 140 S CB 0.879 64.111 63.200 0.052 0.000 1.035 140 S HN 0.333 nan 8.310 nan 0.000 0.483 141 P HA -0.163 nan 4.420 nan 0.000 0.216 141 P C 1.686 178.976 177.300 -0.017 0.000 1.150 141 P CA 1.501 64.601 63.100 0.001 0.000 0.843 141 P CB 0.103 31.806 31.700 0.005 0.000 0.787 142 S N -2.295 113.402 115.700 -0.006 0.000 2.383 142 S HA -0.055 4.416 4.470 0.002 0.000 0.227 142 S C 2.070 176.659 174.600 -0.018 0.000 1.026 142 S CA 1.407 59.602 58.200 -0.009 0.000 0.981 142 S CB -1.242 61.961 63.200 0.003 0.000 0.818 142 S HN -0.029 nan 8.310 nan 0.000 0.472 143 S N 0.895 116.584 115.700 -0.018 0.000 2.558 143 S HA 0.204 4.675 4.470 0.002 0.000 0.217 143 S C 0.511 175.057 174.600 -0.091 0.000 0.975 143 S CA -0.149 58.035 58.200 -0.026 0.000 0.912 143 S CB -0.197 63.004 63.200 0.001 0.000 0.776 143 S HN 0.515 nan 8.310 nan 0.000 0.526 144 E N 1.121 121.243 120.200 -0.129 0.000 2.398 144 E HA 0.363 4.714 4.350 0.002 0.000 0.263 144 E C 0.221 176.588 176.600 -0.389 0.000 1.046 144 E CA 0.056 56.306 56.400 -0.250 0.000 0.908 144 E CB 1.199 30.791 29.700 -0.180 0.000 0.963 144 E HN 0.373 nan 8.360 nan 0.000 0.431 145 G N 0.383 108.700 108.800 -0.806 0.000 2.642 145 G HA2 0.544 4.505 3.960 0.002 0.000 0.293 145 G HA3 0.544 4.505 3.960 0.002 0.000 0.293 145 G C -1.080 173.381 174.900 -0.733 0.000 1.341 145 G CA -0.436 44.085 45.100 -0.965 0.000 0.916 145 G HN 0.483 nan 8.290 nan 0.000 0.474 146 S N -1.085 114.555 115.700 -0.101 0.000 2.607 146 S HA 0.821 5.292 4.470 0.002 0.000 0.273 146 S C -1.166 173.632 174.600 0.331 0.000 1.148 146 S CA -0.808 57.528 58.200 0.226 0.000 0.833 146 S CB 1.842 65.166 63.200 0.207 0.000 1.130 146 S HN 0.688 nan 8.310 nan 0.000 0.470 147 I N 1.382 122.130 120.570 0.296 0.000 2.569 147 I HA 0.342 4.513 4.170 0.002 0.000 0.290 147 I C -1.071 175.136 176.117 0.150 0.000 1.088 147 I CA -0.995 60.428 61.300 0.206 0.000 1.047 147 I CB 1.998 40.105 38.000 0.179 0.000 1.237 147 I HN 0.646 nan 8.210 nan 0.000 0.421 148 L N 7.086 128.365 121.223 0.093 0.000 2.540 148 L HA -0.011 4.331 4.340 0.002 0.000 0.276 148 L C 1.231 178.118 176.870 0.028 0.000 1.212 148 L CA 0.367 55.243 54.840 0.060 0.000 0.893 148 L CB 0.270 42.304 42.059 -0.041 0.000 1.138 148 L HN 0.764 nan 8.230 nan 0.000 0.491 149 W N 4.191 125.494 121.300 0.005 0.000 2.325 149 W HA -0.252 4.410 4.660 0.002 0.000 0.299 149 W C 1.011 177.644 176.519 0.189 0.000 1.215 149 W CA 1.457 58.831 57.345 0.047 0.000 1.244 149 W CB -1.169 28.150 29.460 -0.234 0.000 1.140 149 W HN 0.821 nan 8.180 nan 0.000 0.523 150 N N 1.210 119.275 118.700 -1.058 0.000 2.295 150 N HA -0.054 4.687 4.740 0.002 0.000 0.221 150 N C -0.154 175.092 175.510 -0.439 0.000 1.129 150 N CA 0.121 52.632 53.050 -0.900 0.000 0.836 150 N CB -0.878 36.584 38.487 -1.709 0.000 1.040 150 N HN 0.137 nan 8.380 nan 0.000 0.494 151 D N 1.493 121.735 120.400 -0.263 0.000 2.531 151 D HA -0.117 4.524 4.640 0.002 0.000 0.239 151 D C 0.676 176.895 176.300 -0.135 0.000 1.144 151 D CA 0.210 54.113 54.000 -0.162 0.000 0.869 151 D CB 1.156 41.902 40.800 -0.091 0.000 1.160 151 D HN 0.220 nan 8.370 nan 0.000 0.484 152 E N 3.847 123.979 120.200 -0.112 0.000 2.107 152 E HA -0.177 4.174 4.350 0.002 0.000 0.191 152 E C 1.664 178.232 176.600 -0.052 0.000 0.982 152 E CA 0.978 57.329 56.400 -0.081 0.000 0.809 152 E CB -0.125 29.535 29.700 -0.066 0.000 0.756 152 E HN 0.635 nan 8.360 nan 0.000 0.459 153 A N 1.288 124.081 122.820 -0.046 0.000 1.917 153 A HA -0.176 4.145 4.320 0.002 0.000 0.219 153 A C 2.334 179.894 177.584 -0.040 0.000 1.182 153 A CA 1.608 53.626 52.037 -0.033 0.000 0.633 153 A CB -0.605 18.378 19.000 -0.029 0.000 0.819 153 A HN 0.327 nan 8.150 nan 0.000 0.448 154 I N -1.300 119.231 120.570 -0.064 0.000 2.333 154 I HA 0.049 4.220 4.170 0.002 0.000 0.246 154 I C 1.741 177.853 176.117 -0.009 0.000 1.106 154 I CA 0.888 62.161 61.300 -0.045 0.000 1.411 154 I CB -0.431 37.513 38.000 -0.093 0.000 1.082 154 I HN 0.484 nan 8.210 nan 0.000 0.420 155 G N 2.323 111.066 108.800 -0.095 0.000 2.295 155 G HA2 -0.272 3.689 3.960 0.002 0.000 0.287 155 G HA3 -0.272 3.689 3.960 0.002 0.000 0.287 155 G C 0.168 174.879 174.900 -0.315 0.000 1.055 155 G CA -0.200 44.838 45.100 -0.104 0.000 0.922 155 G HN 0.330 nan 8.290 nan 0.000 0.503 156 I N -0.094 120.026 120.570 -0.751 0.000 2.752 156 I HA 0.084 4.255 4.170 0.002 0.000 0.287 156 I C 0.944 176.453 176.117 -1.014 0.000 1.188 156 I CA 0.579 60.920 61.300 -1.599 0.000 1.427 156 I CB 0.526 37.593 38.000 -1.554 0.000 1.365 156 I HN 0.218 nan 8.210 nan 0.000 0.585 157 E N 5.814 125.405 120.200 -1.015 0.000 1.986 157 E HA 0.137 4.488 4.350 0.002 0.000 0.264 157 E C -1.402 174.806 176.600 -0.653 0.000 1.023 157 E CA -0.400 55.720 56.400 -0.466 0.000 0.834 157 E CB 0.504 30.152 29.700 -0.086 0.000 1.111 157 E HN 0.357 nan 8.360 nan 0.000 0.417 158 W N 4.813 125.800 121.300 -0.522 0.000 2.356 158 W HA 0.129 4.790 4.660 0.001 0.000 0.311 158 W C -0.990 174.934 176.519 -0.991 0.000 1.328 158 W CA -1.572 55.251 57.345 -0.870 0.000 1.251 158 W CB 0.414 29.132 29.460 -1.237 0.000 1.280 158 W HN 0.487 nan 8.180 nan 0.000 0.524 159 P HA -0.196 nan 4.420 nan 0.000 0.218 159 P C 0.381 177.539 177.300 -0.236 0.000 1.149 159 P CA 0.866 63.675 63.100 -0.486 0.000 0.817 159 P CB -0.216 31.156 31.700 -0.547 0.000 0.785 160 F N 1.374 121.318 119.950 -0.010 0.000 2.589 160 F HA 0.179 4.707 4.527 0.001 0.000 0.352 160 F C 1.483 177.282 175.800 -0.003 0.000 1.168 160 F CA -0.346 57.649 58.000 -0.009 0.000 1.353 160 F CB -1.014 37.969 39.000 -0.029 0.000 1.116 160 F HN -0.139 nan 8.300 nan 0.000 0.608 161 S N -0.898 114.974 115.700 0.287 0.000 2.502 161 S HA 0.210 4.681 4.470 0.002 0.000 0.215 161 S C 0.275 174.974 174.600 0.166 0.000 1.009 161 S CA -0.308 58.000 58.200 0.180 0.000 0.908 161 S CB -0.323 62.930 63.200 0.088 0.000 0.801 161 S HN 0.785 nan 8.310 nan 0.000 0.505 162 Q N 0.562 120.431 119.800 0.116 0.000 2.204 162 Q HA 0.545 4.886 4.340 0.002 0.000 0.254 162 Q C -0.827 175.049 176.000 -0.207 0.000 0.981 162 Q CA -0.774 55.007 55.803 -0.038 0.000 0.897 162 Q CB 1.370 30.048 28.738 -0.099 0.000 1.273 162 Q HN 0.296 nan 8.270 nan 0.000 0.464 163 L N 3.683 124.773 121.223 -0.221 0.000 2.455 163 L HA 0.177 4.518 4.340 0.002 0.000 0.272 163 L C -1.767 174.718 176.870 -0.642 0.000 1.174 163 L CA -1.419 53.207 54.840 -0.356 0.000 0.869 163 L CB 0.163 42.100 42.059 -0.205 0.000 1.130 163 L HN 0.385 nan 8.230 nan 0.000 0.474 164 P HA 0.096 nan 4.420 nan 0.000 0.272 164 P C -1.125 175.754 177.300 -0.700 0.000 1.240 164 P CA -0.418 62.034 63.100 -1.080 0.000 0.791 164 P CB 0.798 31.565 31.700 -1.556 0.000 0.978 165 E N 1.036 120.903 120.200 -0.555 0.000 2.175 165 E HA 0.485 4.836 4.350 0.002 0.000 0.278 165 E C -0.477 175.884 176.600 -0.397 0.000 0.969 165 E CA -0.632 55.537 56.400 -0.385 0.000 0.796 165 E CB 1.107 30.638 29.700 -0.282 0.000 1.104 165 E HN 0.363 nan 8.360 nan 0.000 0.395 166 L N 1.342 122.370 121.223 -0.325 0.000 2.341 166 L HA 0.429 4.770 4.340 0.002 0.000 0.267 166 L C 0.374 177.147 176.870 -0.161 0.000 1.009 166 L CA -1.097 53.577 54.840 -0.277 0.000 0.819 166 L CB 1.903 43.794 42.059 -0.281 0.000 1.323 166 L HN 0.535 nan 8.230 nan 0.000 0.425 167 S N 0.369 115.999 115.700 -0.116 0.000 2.600 167 S HA 0.357 4.828 4.470 0.002 0.000 0.265 167 S C 1.088 175.662 174.600 -0.043 0.000 1.325 167 S CA -0.051 58.110 58.200 -0.065 0.000 1.002 167 S CB 1.525 64.705 63.200 -0.032 0.000 0.921 167 S HN 0.739 nan 8.310 nan 0.000 0.554 168 A N 1.593 124.395 122.820 -0.030 0.000 1.883 168 A HA -0.138 4.183 4.320 0.002 0.000 0.217 168 A C 2.181 179.765 177.584 0.001 0.000 1.186 168 A CA 1.904 53.931 52.037 -0.016 0.000 0.624 168 A CB -1.024 17.968 19.000 -0.015 0.000 0.822 168 A HN 0.951 nan 8.150 nan 0.000 0.444 169 K N -0.723 119.679 120.400 0.004 0.000 2.063 169 K HA -0.218 4.103 4.320 0.002 0.000 0.208 169 K C 1.231 177.862 176.600 0.052 0.000 1.048 169 K CA 1.857 58.155 56.287 0.019 0.000 0.928 169 K CB -0.185 32.319 32.500 0.007 0.000 0.713 169 K HN 0.436 nan 8.250 nan 0.000 0.442 170 D N -0.151 120.286 120.400 0.062 0.000 2.194 170 D HA -0.051 4.590 4.640 0.002 0.000 0.204 170 D C 1.674 178.024 176.300 0.085 0.000 0.964 170 D CA 0.998 55.054 54.000 0.093 0.000 0.846 170 D CB -0.078 40.753 40.800 0.052 0.000 0.962 170 D HN 0.303 nan 8.370 nan 0.000 0.490 171 A N 0.888 123.735 122.820 0.045 0.000 2.019 171 A HA 0.029 4.350 4.320 0.002 0.000 0.219 171 A C 2.079 179.710 177.584 0.079 0.000 1.164 171 A CA 1.619 53.698 52.037 0.069 0.000 0.644 171 A CB -0.295 18.716 19.000 0.020 0.000 0.805 171 A HN 0.204 nan 8.150 nan 0.000 0.449 172 A N -0.806 122.049 122.820 0.058 0.000 2.307 172 A HA 0.633 4.954 4.320 0.002 0.000 0.218 172 A C 1.146 178.765 177.584 0.060 0.000 1.228 172 A CA 0.510 52.577 52.037 0.050 0.000 0.857 172 A CB -0.828 18.191 19.000 0.032 0.000 0.897 172 A HN 0.873 nan 8.150 nan 0.000 0.495 173 A N 1.725 124.595 122.820 0.084 0.000 2.483 173 A HA 0.508 4.829 4.320 0.002 0.000 0.238 173 A C -1.885 175.745 177.584 0.076 0.000 1.070 173 A CA -0.871 51.223 52.037 0.095 0.000 0.770 173 A CB -0.096 18.984 19.000 0.134 0.000 1.008 173 A HN 0.362 nan 8.150 nan 0.000 0.497 174 P HA 0.359 nan 4.420 nan 0.000 0.276 174 P C -0.543 176.791 177.300 0.057 0.000 1.261 174 P CA -0.407 62.730 63.100 0.062 0.000 0.800 174 P CB 0.652 32.396 31.700 0.072 0.000 1.066 175 L N 0.874 122.117 121.223 0.034 0.000 2.439 175 L HA 0.083 4.424 4.340 0.002 0.000 0.261 175 L C 2.247 179.140 176.870 0.039 0.000 1.153 175 L CA -0.699 54.151 54.840 0.015 0.000 0.808 175 L CB 0.141 42.198 42.059 -0.005 0.000 1.126 175 L HN 0.308 nan 8.230 nan 0.000 0.460 176 L N 1.990 123.226 121.223 0.022 0.000 2.010 176 L HA -0.292 4.049 4.340 0.002 0.000 0.219 176 L C 2.245 179.155 176.870 0.068 0.000 1.077 176 L CA 2.325 57.184 54.840 0.032 0.000 0.773 176 L CB -0.779 41.270 42.059 -0.018 0.000 0.892 176 L HN 0.910 nan 8.230 nan 0.000 0.436 177 D N -2.090 118.345 120.400 0.058 0.000 2.351 177 D HA -0.210 4.431 4.640 0.002 0.000 0.216 177 D C 1.386 177.722 176.300 0.061 0.000 0.968 177 D CA 0.883 54.922 54.000 0.066 0.000 0.899 177 D CB -0.125 40.704 40.800 0.048 0.000 0.907 177 D HN 0.523 nan 8.370 nan 0.000 0.514 178 Q N -0.005 119.832 119.800 0.063 0.000 2.350 178 Q HA 0.307 4.648 4.340 0.002 0.000 0.225 178 Q C 0.806 176.860 176.000 0.091 0.000 0.878 178 Q CA 0.065 55.906 55.803 0.064 0.000 0.935 178 Q CB 0.656 29.424 28.738 0.050 0.000 1.099 178 Q HN 0.343 nan 8.270 nan 0.000 0.527 179 A N 1.350 124.242 122.820 0.120 0.000 2.483 179 A HA 0.217 4.538 4.320 0.002 0.000 0.238 179 A C 0.096 177.800 177.584 0.201 0.000 1.070 179 A CA -0.031 52.120 52.037 0.191 0.000 0.770 179 A CB 0.038 19.181 19.000 0.238 0.000 1.008 179 A HN 0.330 nan 8.150 nan 0.000 0.497 180 L N 3.606 124.981 121.223 0.255 0.000 2.422 180 L HA 0.140 4.481 4.340 0.002 0.000 0.256 180 L C 0.719 177.784 176.870 0.326 0.000 1.202 180 L CA -0.172 54.794 54.840 0.211 0.000 1.119 180 L CB -0.216 41.926 42.059 0.138 0.000 1.383 180 L HN 0.755 nan 8.230 nan 0.000 0.411 181 L N 0.254 121.617 121.223 0.234 0.000 2.362 181 L HA -0.008 4.333 4.340 0.002 0.000 0.219 181 L C 0.467 177.431 176.870 0.155 0.000 1.134 181 L CA 0.940 55.873 54.840 0.155 0.000 0.807 181 L CB -0.453 41.621 42.059 0.025 0.000 0.927 181 L HN 0.515 nan 8.230 nan 0.000 0.447 182 T N -1.041 113.590 114.554 0.129 0.000 2.909 182 T HA 0.332 4.683 4.350 0.002 0.000 0.299 182 T C -0.320 174.429 174.700 0.082 0.000 1.073 182 T CA -0.705 61.449 62.100 0.090 0.000 0.999 182 T CB 2.772 71.663 68.868 0.039 0.000 1.098 182 T HN -0.009 nan 8.240 nan 0.000 0.477 183 E N 0.000 120.242 120.200 0.070 0.000 2.725 183 E HA 0.000 4.351 4.350 0.002 0.000 0.291 183 E CA 0.000 56.432 56.400 0.053 0.000 0.976 183 E CB 0.000 29.730 29.700 0.049 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440