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 1mfb_1_L DATA FIRST_RESID 1 DATA SEQUENCE QAVVTQESAL TTSPGETVTL TcRSSTGTVT SGNHANWVQE KPDHLFTGLI DATA SEQUENCE GDTNNRAPGV PARFSGSLIG DKAALTITGA QPEDEAIYFc ALWCNNHWIF DATA SEQUENCE GGGTKLTVLG QPKSSPSVTL FPPSSEELET NKATLVcTIT DFYPGVVTVD DATA SEQUENCE WKVDGTPVTQ GMETTQPSKQ SNNKYMASSY LTLTARAWER HSSYScQVTH DATA SEQUENCE EGHTVEKSLS RA 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.955 176.000 -0.074 0.000 1.003 1 Q CA 0.000 55.735 55.803 -0.113 0.000 1.022 1 Q CB 0.000 nan 28.738 nan 0.000 1.108 2 A N 0.229 123.003 122.820 -0.077 0.000 2.466 2 A HA 0.564 4.881 4.320 -0.005 0.000 0.238 2 A C 0.269 177.843 177.584 -0.016 0.000 1.074 2 A CA 0.666 52.676 52.037 -0.045 0.000 0.774 2 A CB 0.157 19.127 19.000 -0.051 0.000 1.015 2 A HN 1.380 nan 8.150 nan 0.000 0.498 3 V N 2.222 122.136 119.914 0.001 0.000 2.495 3 V HA 0.436 4.553 4.120 -0.005 0.000 0.298 3 V C -0.249 175.863 176.094 0.030 0.000 1.031 3 V CA -0.545 61.769 62.300 0.024 0.000 0.871 3 V CB 1.496 33.333 31.823 0.024 0.000 0.988 3 V HN 0.635 nan 8.190 nan 0.000 0.432 4 V N 3.582 123.526 119.914 0.051 0.000 2.459 4 V HA 0.554 4.671 4.120 -0.005 0.000 0.295 4 V C 0.181 176.316 176.094 0.069 0.000 1.029 4 V CA -0.155 62.175 62.300 0.051 0.000 0.874 4 V CB 2.121 33.975 31.823 0.052 0.000 0.985 4 V HN 0.962 nan 8.190 nan 0.000 0.438 5 T N 5.366 119.955 114.554 0.060 0.000 2.824 5 T HA 0.551 4.898 4.350 -0.005 0.000 0.282 5 T C -0.673 174.074 174.700 0.078 0.000 0.993 5 T CA -0.478 61.662 62.100 0.068 0.000 0.967 5 T CB 1.397 70.298 68.868 0.055 0.000 0.960 5 T HN 0.705 nan 8.240 nan 0.000 0.441 6 Q N 1.623 121.477 119.800 0.089 0.000 2.413 6 Q HA 0.430 4.767 4.340 -0.005 0.000 0.276 6 Q C -0.801 175.253 176.000 0.091 0.000 1.099 6 Q CA -1.131 54.739 55.803 0.112 0.000 0.814 6 Q CB 2.125 30.938 28.738 0.125 0.000 1.379 6 Q HN 0.526 nan 8.270 nan 0.000 0.436 7 E N 0.314 120.571 120.200 0.095 0.000 2.437 7 E HA -0.070 4.277 4.350 -0.005 0.000 0.263 7 E C 0.460 177.092 176.600 0.054 0.000 1.030 7 E CA 0.463 56.901 56.400 0.064 0.000 0.934 7 E CB 0.521 30.255 29.700 0.056 0.000 0.943 7 E HN 0.649 nan 8.360 nan 0.000 0.444 8 S N 0.964 116.685 115.700 0.036 0.000 2.439 8 S HA 0.318 4.785 4.470 -0.005 0.000 0.224 8 S C 0.600 175.210 174.600 0.018 0.000 1.029 8 S CA 0.107 58.323 58.200 0.027 0.000 0.946 8 S CB 0.403 63.616 63.200 0.023 0.000 0.797 8 S HN 0.561 nan 8.310 nan 0.000 0.504 9 A N 0.513 123.341 122.820 0.013 0.000 2.566 9 A HA 0.737 5.055 4.320 -0.005 0.000 0.297 9 A C -1.404 176.181 177.584 0.000 0.000 1.059 9 A CA -0.778 51.262 52.037 0.006 0.000 0.691 9 A CB 0.994 19.986 19.000 -0.014 0.000 1.282 9 A HN 0.293 nan 8.150 nan 0.000 0.401 10 L N 0.882 122.106 121.223 0.002 0.000 2.371 10 L HA 0.788 5.125 4.340 -0.005 0.000 0.262 10 L C -0.462 176.397 176.870 -0.018 0.000 1.006 10 L CA -0.675 54.158 54.840 -0.012 0.000 0.818 10 L CB 2.870 44.920 42.059 -0.015 0.000 1.354 10 L HN 0.756 nan 8.230 nan 0.000 0.415 11 T N -0.018 114.518 114.554 -0.030 0.000 2.886 11 T HA 0.594 4.941 4.350 -0.005 0.000 0.292 11 T C -0.565 174.119 174.700 -0.027 0.000 1.012 11 T CA -0.422 61.658 62.100 -0.033 0.000 0.982 11 T CB 2.327 71.160 68.868 -0.059 0.000 1.018 11 T HN 0.650 nan 8.240 nan 0.000 0.451 12 T N 0.802 115.348 114.554 -0.015 0.000 2.754 12 T HA 0.702 5.049 4.350 -0.005 0.000 0.296 12 T C -1.125 173.578 174.700 0.004 0.000 1.205 12 T CA -0.479 61.612 62.100 -0.016 0.000 1.009 12 T CB 1.477 70.325 68.868 -0.033 0.000 1.368 12 T HN 0.521 nan 8.240 nan 0.000 0.509 13 S N 1.903 117.603 115.700 0.001 0.000 2.607 13 S HA 0.688 5.155 4.470 -0.005 0.000 0.303 13 S C -2.762 171.843 174.600 0.007 0.000 1.086 13 S CA -1.179 57.031 58.200 0.016 0.000 0.995 13 S CB 1.481 64.688 63.200 0.011 0.000 1.084 13 S HN 0.574 nan 8.310 nan 0.000 0.507 14 P HA 0.202 nan 4.420 nan 0.000 0.264 14 P C 0.925 178.217 177.300 -0.013 0.000 1.183 14 P CA 1.141 64.243 63.100 0.002 0.000 0.763 14 P CB 0.120 31.827 31.700 0.012 0.000 0.807 15 G N 1.030 109.812 108.800 -0.029 0.000 2.199 15 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.254 15 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.254 15 G C 0.235 175.109 174.900 -0.044 0.000 0.982 15 G CA -0.209 44.870 45.100 -0.035 0.000 0.632 15 G HN 0.510 nan 8.290 nan 0.000 0.529 16 E N 0.529 120.702 120.200 -0.045 0.000 2.312 16 E HA 0.571 4.918 4.350 -0.005 0.000 0.259 16 E C -0.046 176.510 176.600 -0.074 0.000 1.122 16 E CA -0.066 56.304 56.400 -0.051 0.000 0.922 16 E CB 0.833 30.508 29.700 -0.041 0.000 1.109 16 E HN 0.128 nan 8.360 nan 0.000 0.442 17 T N 0.586 115.095 114.554 -0.075 0.000 2.824 17 T HA 0.428 4.775 4.350 -0.005 0.000 0.280 17 T C -0.653 173.989 174.700 -0.097 0.000 0.995 17 T CA -0.488 61.554 62.100 -0.097 0.000 1.009 17 T CB 1.179 69.996 68.868 -0.085 0.000 0.955 17 T HN 0.157 nan 8.240 nan 0.000 0.452 18 V N 3.299 123.136 119.914 -0.127 0.000 2.789 18 V HA 0.712 4.829 4.120 -0.005 0.000 0.311 18 V C -0.820 175.181 176.094 -0.156 0.000 1.073 18 V CA -0.313 61.912 62.300 -0.124 0.000 0.921 18 V CB 2.531 34.280 31.823 -0.123 0.000 1.009 18 V HN 0.965 nan 8.190 nan 0.000 0.426 19 T N 7.277 121.754 114.554 -0.129 0.000 2.841 19 T HA 0.703 5.050 4.350 -0.005 0.000 0.283 19 T C -1.061 173.567 174.700 -0.120 0.000 1.000 19 T CA -0.295 61.719 62.100 -0.142 0.000 0.977 19 T CB 1.343 70.156 68.868 -0.092 0.000 0.979 19 T HN 0.407 nan 8.240 nan 0.000 0.446 20 L N 3.313 124.432 121.223 -0.173 0.000 2.334 20 L HA 0.701 5.038 4.340 -0.005 0.000 0.276 20 L C 0.750 177.667 176.870 0.078 0.000 1.014 20 L CA -0.405 54.393 54.840 -0.071 0.000 0.815 20 L CB 1.935 43.891 42.059 -0.173 0.000 1.268 20 L HN 0.834 nan 8.230 nan 0.000 0.428 21 T N -1.616 113.076 114.554 0.229 0.000 2.924 21 T HA 0.682 5.030 4.350 -0.005 0.000 0.291 21 T C -0.797 174.114 174.700 0.352 0.000 1.045 21 T CA -0.819 61.457 62.100 0.294 0.000 1.015 21 T CB 1.756 70.716 68.868 0.153 0.000 1.103 21 T HN 0.669 nan 8.240 nan 0.000 0.496 22 c N 3.230 121.999 118.600 0.283 0.000 2.599 22 c HA 0.784 5.351 4.570 -0.005 0.000 0.354 22 c C -0.586 173.561 174.090 0.094 0.000 1.092 22 c CA -0.576 55.832 56.329 0.132 0.000 1.280 22 c CB -0.120 42.370 42.510 -0.033 0.000 1.829 22 c HN 1.232 nan 8.230 nan 0.000 0.454 23 R N 3.716 124.256 120.500 0.067 0.000 2.888 23 R HA 0.868 5.205 4.340 -0.005 0.000 0.266 23 R C -0.926 175.393 176.300 0.032 0.000 1.020 23 R CA -0.446 55.685 56.100 0.051 0.000 0.963 23 R CB 1.755 32.086 30.300 0.053 0.000 1.197 23 R HN 0.544 nan 8.270 nan 0.000 0.481 24 S N -0.443 115.270 115.700 0.021 0.000 2.532 24 S HA 0.176 4.643 4.470 -0.005 0.000 0.301 24 S C 0.738 175.340 174.600 0.004 0.000 1.083 24 S CA -0.541 57.663 58.200 0.008 0.000 1.025 24 S CB 1.579 64.775 63.200 -0.006 0.000 1.056 24 S HN 0.707 nan 8.310 nan 0.000 0.494 25 S N 1.702 117.402 115.700 -0.001 0.000 2.603 25 S HA -0.060 4.407 4.470 -0.005 0.000 0.229 25 S C 1.415 176.007 174.600 -0.013 0.000 0.972 25 S CA 0.980 59.178 58.200 -0.004 0.000 0.935 25 S CB -0.812 62.386 63.200 -0.004 0.000 0.769 25 S HN 0.877 nan 8.310 nan 0.000 0.536 26 T N -2.402 112.140 114.554 -0.020 0.000 3.129 26 T HA 0.547 4.894 4.350 -0.005 0.000 0.251 26 T C 1.208 175.896 174.700 -0.020 0.000 1.117 26 T CA 0.369 62.452 62.100 -0.027 0.000 1.034 26 T CB -0.282 68.560 68.868 -0.043 0.000 0.968 26 T HN 1.051 nan 8.240 nan 0.000 0.526 27 G N 1.735 110.528 108.800 -0.011 0.000 2.408 27 G HA2 0.007 3.964 3.960 -0.005 0.000 0.204 27 G HA3 0.007 3.964 3.960 -0.005 0.000 0.204 27 G C -0.057 174.842 174.900 -0.002 0.000 1.186 27 G CA -0.284 44.813 45.100 -0.005 0.000 1.139 27 G HN 1.098 nan 8.290 nan 0.000 0.563 28 T N -1.048 113.506 114.554 -0.001 0.000 2.932 28 T HA 0.488 4.836 4.350 -0.005 0.000 0.312 28 T C 0.578 175.279 174.700 0.002 0.000 1.071 28 T CA 0.150 62.253 62.100 0.006 0.000 1.128 28 T CB 1.430 70.302 68.868 0.006 0.000 0.984 28 T HN 1.396 nan 8.240 nan 0.000 0.549 29 V N 3.826 123.749 119.914 0.014 0.000 2.546 29 V HA 0.496 4.613 4.120 -0.005 0.000 0.284 29 V C 1.144 177.244 176.094 0.010 0.000 1.050 29 V CA -0.351 61.957 62.300 0.014 0.000 0.981 29 V CB 0.893 32.740 31.823 0.040 0.000 0.990 29 V HN 1.294 nan 8.190 nan 0.000 0.474 30 T N 0.859 115.407 114.554 -0.009 0.000 2.927 30 T HA 0.321 4.668 4.350 -0.005 0.000 0.286 30 T C 1.081 175.761 174.700 -0.033 0.000 1.040 30 T CA -0.146 61.943 62.100 -0.018 0.000 1.010 30 T CB 1.634 70.480 68.868 -0.036 0.000 1.177 30 T HN 0.376 nan 8.240 nan 0.000 0.546 31 S N 0.203 115.881 115.700 -0.037 0.000 2.399 31 S HA 0.040 4.507 4.470 -0.005 0.000 0.231 31 S C 2.202 176.675 174.600 -0.211 0.000 1.022 31 S CA 1.234 59.399 58.200 -0.058 0.000 0.983 31 S CB -0.922 62.265 63.200 -0.022 0.000 0.803 31 S HN 0.962 nan 8.310 nan 0.000 0.480 32 G N 1.247 109.914 108.800 -0.221 0.000 2.598 32 G HA2 -0.114 3.843 3.960 -0.005 0.000 0.215 32 G HA3 -0.114 3.843 3.960 -0.005 0.000 0.215 32 G C 1.012 175.669 174.900 -0.405 0.000 1.131 32 G CA 0.230 45.115 45.100 -0.359 0.000 0.785 32 G HN 0.545 nan 8.290 nan 0.000 0.539 33 N N 0.342 118.912 118.700 -0.218 0.000 2.461 33 N HA 0.017 4.754 4.740 -0.005 0.000 0.188 33 N C 0.039 175.578 175.510 0.048 0.000 1.134 33 N CA -0.179 52.827 53.050 -0.074 0.000 0.878 33 N CB -0.027 38.444 38.487 -0.026 0.000 0.972 33 N HN 0.255 nan 8.380 nan 0.000 0.456 34 H N -0.764 118.373 119.070 0.112 0.000 2.527 34 H HA -0.181 4.372 4.556 -0.005 0.000 0.321 34 H C 0.097 175.575 175.328 0.250 0.000 1.092 34 H CA 0.542 56.690 56.048 0.166 0.000 1.118 34 H CB -1.923 27.937 29.762 0.164 0.000 1.536 34 H HN 0.324 nan 8.280 nan 0.000 0.407 35 A N 1.434 124.407 122.820 0.255 0.000 2.567 35 A HA 0.156 4.473 4.320 -0.005 0.000 0.240 35 A C 0.715 178.407 177.584 0.181 0.000 1.053 35 A CA 0.213 52.363 52.037 0.188 0.000 0.755 35 A CB 0.239 19.322 19.000 0.138 0.000 0.978 35 A HN 0.470 nan 8.150 nan 0.000 0.507 36 N N 0.655 119.382 118.700 0.046 0.000 2.314 36 N HA 0.633 5.370 4.740 -0.005 0.000 0.304 36 N C -1.498 173.935 175.510 -0.127 0.000 1.073 36 N CA -0.207 52.846 53.050 0.006 0.000 0.822 36 N CB 1.148 39.538 38.487 -0.163 0.000 1.280 36 N HN 0.714 nan 8.380 nan 0.000 0.489 37 W N 1.180 122.549 121.300 0.115 0.000 2.656 37 W HA 0.613 5.270 4.660 -0.005 0.000 0.327 37 W C -0.383 176.242 176.519 0.177 0.000 1.041 37 W CA -0.744 56.710 57.345 0.181 0.000 1.229 37 W CB 1.238 30.810 29.460 0.187 0.000 1.397 37 W HN 0.212 nan 8.180 nan 0.000 0.479 38 V N 0.121 120.316 119.914 0.468 0.000 3.040 38 V HA 0.637 4.754 4.120 -0.005 0.000 0.312 38 V C -0.948 175.357 176.094 0.351 0.000 1.115 38 V CA -1.262 61.255 62.300 0.362 0.000 0.998 38 V CB 1.773 33.813 31.823 0.361 0.000 1.042 38 V HN 0.602 nan 8.190 nan 0.000 0.433 39 Q N 1.149 121.037 119.800 0.147 0.000 2.333 39 Q HA 0.504 4.841 4.340 -0.005 0.000 0.267 39 Q C -1.103 174.765 176.000 -0.220 0.000 1.012 39 Q CA -0.454 55.252 55.803 -0.162 0.000 0.824 39 Q CB 2.221 30.801 28.738 -0.264 0.000 1.290 39 Q HN 0.983 nan 8.270 nan 0.000 0.449 40 E N 3.919 123.893 120.200 -0.377 0.000 2.165 40 E HA 0.325 4.672 4.350 -0.005 0.000 0.266 40 E C -1.313 175.062 176.600 -0.376 0.000 0.889 40 E CA -0.354 55.641 56.400 -0.675 0.000 0.756 40 E CB 1.233 30.477 29.700 -0.760 0.000 1.131 40 E HN 0.450 nan 8.360 nan 0.000 0.411 41 K N 3.766 123.983 120.400 -0.306 0.000 2.211 41 K HA 0.464 4.781 4.320 -0.005 0.000 0.237 41 K C -2.526 173.992 176.600 -0.137 0.000 1.002 41 K CA -2.213 53.976 56.287 -0.163 0.000 0.885 41 K CB 1.293 33.725 32.500 -0.112 0.000 1.136 41 K HN 0.336 nan 8.250 nan 0.000 0.448 42 P HA -0.051 nan 4.420 nan 0.000 0.267 42 P C -1.269 175.960 177.300 -0.119 0.000 1.200 42 P CA 0.624 63.669 63.100 -0.091 0.000 0.772 42 P CB 0.294 31.949 31.700 -0.074 0.000 0.855 43 D N 1.808 122.091 120.400 -0.194 0.000 2.739 43 D HA -0.167 4.470 4.640 -0.005 0.000 0.240 43 D C -0.261 175.950 176.300 -0.149 0.000 1.114 43 D CA 0.645 54.483 54.000 -0.271 0.000 0.695 43 D CB -1.890 38.826 40.800 -0.140 0.000 1.078 43 D HN 0.638 nan 8.370 nan 0.000 0.434 44 H N -2.654 116.421 119.070 0.009 0.000 2.791 44 H HA -0.198 4.355 4.556 -0.005 0.000 0.302 44 H C 0.078 175.477 175.328 0.119 0.000 1.198 44 H CA 0.547 56.649 56.048 0.091 0.000 1.145 44 H CB -1.345 28.504 29.762 0.145 0.000 1.385 44 H HN 0.243 nan 8.280 nan 0.000 0.409 45 L N 1.017 122.269 121.223 0.049 0.000 2.259 45 L HA 0.343 4.680 4.340 -0.005 0.000 0.288 45 L C 0.333 177.166 176.870 -0.060 0.000 1.051 45 L CA -0.014 54.852 54.840 0.043 0.000 0.824 45 L CB -0.261 41.790 42.059 -0.013 0.000 1.206 45 L HN 0.050 nan 8.230 nan 0.000 0.429 46 F N 1.497 121.456 119.950 0.015 0.000 2.480 46 F HA 0.602 5.126 4.527 -0.006 0.000 0.329 46 F C 0.683 176.476 175.800 -0.011 0.000 1.091 46 F CA -0.390 57.612 58.000 0.002 0.000 0.972 46 F CB 2.132 41.123 39.000 -0.014 0.000 1.150 46 F HN 0.249 nan 8.300 nan 0.000 0.467 47 T N 1.625 116.275 114.554 0.162 0.000 2.881 47 T HA 0.507 4.854 4.350 -0.005 0.000 0.290 47 T C 0.040 174.791 174.700 0.084 0.000 1.000 47 T CA -0.876 61.269 62.100 0.075 0.000 0.978 47 T CB 1.536 70.402 68.868 -0.003 0.000 0.997 47 T HN 0.840 nan 8.240 nan 0.000 0.443 48 G N 1.620 110.452 108.800 0.054 0.000 2.406 48 G HA2 0.440 4.397 3.960 -0.005 0.000 0.251 48 G HA3 0.440 4.397 3.960 -0.005 0.000 0.251 48 G C 0.319 175.231 174.900 0.020 0.000 1.271 48 G CA -0.194 44.934 45.100 0.045 0.000 0.859 48 G HN 0.556 nan 8.290 nan 0.000 0.540 49 L N 2.079 123.334 121.223 0.054 0.000 2.541 49 L HA 0.481 4.818 4.340 -0.005 0.000 0.187 49 L C 0.574 177.476 176.870 0.053 0.000 1.098 49 L CA 0.662 55.495 54.840 -0.012 0.000 0.846 49 L CB 0.140 42.195 42.059 -0.007 0.000 1.151 49 L HN 0.332 nan 8.230 nan 0.000 0.492 50 I N -0.578 120.090 120.570 0.163 0.000 2.545 50 I HA 0.576 4.743 4.170 -0.005 0.000 0.292 50 I C -0.017 176.211 176.117 0.185 0.000 1.040 50 I CA -0.379 61.041 61.300 0.200 0.000 1.068 50 I CB 1.123 39.317 38.000 0.324 0.000 1.251 50 I HN 0.151 nan 8.210 nan 0.000 0.424 51 G N 2.238 111.120 108.800 0.137 0.000 2.569 51 G HA2 0.469 4.426 3.960 -0.005 0.000 0.300 51 G HA3 0.469 4.426 3.960 -0.005 0.000 0.300 51 G C -0.505 174.485 174.900 0.150 0.000 1.269 51 G CA -0.361 44.804 45.100 0.107 0.000 0.959 51 G HN 0.646 nan 8.290 nan 0.000 0.478 52 D N -0.507 120.004 120.400 0.186 0.000 2.704 52 D HA -0.211 4.426 4.640 -0.005 0.000 0.232 52 D C 1.334 177.763 176.300 0.215 0.000 1.183 52 D CA 2.022 56.164 54.000 0.237 0.000 0.647 52 D CB -0.999 39.903 40.800 0.169 0.000 1.013 52 D HN 0.874 nan 8.370 nan 0.000 0.415 53 T N -1.244 113.451 114.554 0.234 0.000 12.380 53 T HA -0.370 3.977 4.350 -0.005 0.000 0.415 53 T C 0.903 175.731 174.700 0.213 0.000 1.471 53 T CA 2.006 64.239 62.100 0.220 0.000 2.420 53 T CB -1.418 67.546 68.868 0.160 0.000 2.818 53 T HN 0.763 nan 8.240 nan 0.000 0.798 54 N N 0.148 118.947 118.700 0.164 0.000 2.081 54 N HA 0.090 4.827 4.740 -0.005 0.000 0.230 54 N C -0.925 174.650 175.510 0.109 0.000 1.351 54 N CA -0.525 52.603 53.050 0.131 0.000 0.840 54 N CB 0.594 39.141 38.487 0.100 0.000 1.189 54 N HN 0.279 nan 8.380 nan 0.000 0.503 55 N N 2.071 120.837 118.700 0.110 0.000 2.419 55 N HA 0.173 4.910 4.740 -0.005 0.000 0.264 55 N C -0.356 175.203 175.510 0.083 0.000 1.031 55 N CA -0.160 52.940 53.050 0.083 0.000 0.951 55 N CB 1.176 39.705 38.487 0.069 0.000 1.101 55 N HN 0.182 nan 8.380 nan 0.000 0.488 56 R N 0.970 121.514 120.500 0.073 0.000 2.537 56 R HA 0.312 4.649 4.340 -0.005 0.000 0.280 56 R C 0.461 176.788 176.300 0.045 0.000 1.058 56 R CA -0.290 55.849 56.100 0.066 0.000 1.057 56 R CB 0.462 30.804 30.300 0.070 0.000 0.973 56 R HN 0.556 nan 8.270 nan 0.000 0.438 57 A N 5.066 127.904 122.820 0.031 0.000 2.346 57 A HA 0.261 4.578 4.320 -0.005 0.000 0.252 57 A C -1.878 175.714 177.584 0.013 0.000 1.089 57 A CA -1.333 50.713 52.037 0.016 0.000 0.797 57 A CB -0.325 18.678 19.000 0.004 0.000 1.047 57 A HN 0.520 nan 8.150 nan 0.000 0.494 58 P HA 0.120 nan 4.420 nan 0.000 0.261 58 P C 0.755 178.062 177.300 0.011 0.000 1.183 58 P CA 1.653 64.759 63.100 0.011 0.000 0.761 58 P CB 0.292 31.996 31.700 0.006 0.000 0.785 59 G N 1.770 110.581 108.800 0.019 0.000 2.143 59 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.248 59 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.248 59 G C 0.024 174.941 174.900 0.029 0.000 0.991 59 G CA -0.149 44.965 45.100 0.023 0.000 0.689 59 G HN 0.539 nan 8.290 nan 0.000 0.522 60 V N 1.581 121.512 119.914 0.028 0.000 2.498 60 V HA 0.414 4.531 4.120 -0.005 0.000 0.279 60 V C -1.114 175.050 176.094 0.116 0.000 1.048 60 V CA -1.341 60.976 62.300 0.028 0.000 0.967 60 V CB 1.285 33.092 31.823 -0.027 0.000 0.988 60 V HN 0.182 nan 8.190 nan 0.000 0.473 61 P HA 0.088 nan 4.420 nan 0.000 0.266 61 P C 0.637 178.088 177.300 0.252 0.000 1.195 61 P CA 0.071 63.314 63.100 0.238 0.000 0.768 61 P CB 0.637 32.511 31.700 0.290 0.000 0.838 62 A N 4.452 127.350 122.820 0.130 0.000 2.032 62 A HA -0.247 4.070 4.320 -0.005 0.000 0.221 62 A C 1.933 179.546 177.584 0.050 0.000 1.165 62 A CA 1.693 53.780 52.037 0.085 0.000 0.645 62 A CB -0.889 18.138 19.000 0.044 0.000 0.807 62 A HN 0.714 nan 8.150 nan 0.000 0.453 63 R N -1.833 118.662 120.500 -0.008 0.000 2.293 63 R HA 0.001 4.338 4.340 -0.005 0.000 0.219 63 R C -0.627 175.519 176.300 -0.258 0.000 1.091 63 R CA 0.550 56.556 56.100 -0.156 0.000 1.004 63 R CB -0.514 29.631 30.300 -0.257 0.000 0.865 63 R HN 0.356 nan 8.270 nan 0.000 0.469 64 F N 1.867 121.798 119.950 -0.031 0.000 2.404 64 F HA 0.315 4.839 4.527 -0.005 0.000 0.354 64 F C 0.231 175.996 175.800 -0.058 0.000 1.122 64 F CA -0.549 57.416 58.000 -0.058 0.000 1.080 64 F CB 1.743 40.729 39.000 -0.023 0.000 1.131 64 F HN 0.052 nan 8.300 nan 0.000 0.471 65 S N 1.459 117.191 115.700 0.053 0.000 2.569 65 S HA 0.921 5.388 4.470 -0.005 0.000 0.280 65 S C -0.550 174.033 174.600 -0.028 0.000 1.111 65 S CA -0.945 57.271 58.200 0.028 0.000 0.887 65 S CB 1.814 65.015 63.200 0.003 0.000 1.095 65 S HN 0.843 nan 8.310 nan 0.000 0.476 66 G N 0.460 109.269 108.800 0.014 0.000 2.448 66 G HA2 0.717 4.674 3.960 -0.005 0.000 0.324 66 G HA3 0.717 4.674 3.960 -0.005 0.000 0.324 66 G C -0.631 174.310 174.900 0.068 0.000 1.203 66 G CA -0.584 44.532 45.100 0.026 0.000 0.954 66 G HN 1.493 nan 8.290 nan 0.000 0.480 67 S N 0.221 115.973 115.700 0.087 0.000 2.625 67 S HA 0.657 5.124 4.470 -0.005 0.000 0.271 67 S C -1.158 173.512 174.600 0.116 0.000 1.161 67 S CA -0.928 57.323 58.200 0.084 0.000 0.820 67 S CB 1.320 64.546 63.200 0.045 0.000 1.137 67 S HN 0.546 nan 8.310 nan 0.000 0.470 68 L N 1.391 122.671 121.223 0.094 0.000 2.272 68 L HA 0.555 4.892 4.340 -0.005 0.000 0.289 68 L C -0.912 175.999 176.870 0.068 0.000 1.032 68 L CA -0.655 54.242 54.840 0.094 0.000 0.810 68 L CB 1.071 43.175 42.059 0.075 0.000 1.205 68 L HN 0.615 nan 8.230 nan 0.000 0.422 69 I N 3.681 124.292 120.570 0.068 0.000 2.412 69 I HA 0.367 4.534 4.170 -0.005 0.000 0.279 69 I C 0.990 177.134 176.117 0.044 0.000 1.063 69 I CA -0.144 61.184 61.300 0.047 0.000 1.193 69 I CB 0.883 38.908 38.000 0.040 0.000 1.370 69 I HN 0.917 nan 8.210 nan 0.000 0.479 70 G N 5.833 114.655 108.800 0.036 0.000 2.557 70 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.292 70 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.292 70 G C 0.674 175.595 174.900 0.034 0.000 1.162 70 G CA 0.473 45.591 45.100 0.030 0.000 0.964 70 G HN 0.704 nan 8.290 nan 0.000 0.541 71 D N 1.620 122.040 120.400 0.033 0.000 2.355 71 D HA 0.121 4.758 4.640 -0.005 0.000 0.218 71 D C 0.895 177.222 176.300 0.045 0.000 1.004 71 D CA 0.923 54.942 54.000 0.032 0.000 0.880 71 D CB 0.264 41.079 40.800 0.025 0.000 0.911 71 D HN 0.594 nan 8.370 nan 0.000 0.528 72 K N 0.007 120.444 120.400 0.062 0.000 2.340 72 K HA 0.654 4.971 4.320 -0.005 0.000 0.244 72 K C -0.843 175.831 176.600 0.122 0.000 0.973 72 K CA -0.940 55.399 56.287 0.088 0.000 0.828 72 K CB 2.486 35.043 32.500 0.095 0.000 1.226 72 K HN -0.030 nan 8.250 nan 0.000 0.437 73 A N 0.953 123.876 122.820 0.172 0.000 2.310 73 A HA 0.742 5.059 4.320 -0.005 0.000 0.299 73 A C -0.844 176.973 177.584 0.389 0.000 1.147 73 A CA -0.340 51.858 52.037 0.267 0.000 0.818 73 A CB 0.736 19.900 19.000 0.274 0.000 1.096 73 A HN 0.691 nan 8.150 nan 0.000 0.495 74 A N 1.289 124.310 122.820 0.336 0.000 2.498 74 A HA 0.704 5.021 4.320 -0.005 0.000 0.298 74 A C -1.377 176.130 177.584 -0.129 0.000 1.075 74 A CA -0.466 51.679 52.037 0.180 0.000 0.714 74 A CB 1.337 20.370 19.000 0.055 0.000 1.299 74 A HN 1.544 nan 8.150 nan 0.000 0.407 75 L N 1.185 122.042 121.223 -0.610 0.000 2.325 75 L HA 0.710 5.047 4.340 -0.005 0.000 0.281 75 L C -0.454 176.137 176.870 -0.464 0.000 1.004 75 L CA 0.353 54.687 54.840 -0.844 0.000 0.823 75 L CB 1.874 42.965 42.059 -1.614 0.000 1.236 75 L HN 0.653 nan 8.230 nan 0.000 0.415 76 T N 6.361 120.740 114.554 -0.291 0.000 2.797 76 T HA 0.597 4.944 4.350 -0.005 0.000 0.279 76 T C -0.146 174.409 174.700 -0.243 0.000 0.991 76 T CA -0.129 61.838 62.100 -0.222 0.000 0.979 76 T CB 0.937 69.718 68.868 -0.145 0.000 0.943 76 T HN 0.410 nan 8.240 nan 0.000 0.444 77 I N 3.025 123.423 120.570 -0.287 0.000 2.359 77 I HA 0.232 4.399 4.170 -0.005 0.000 0.284 77 I C 0.224 176.172 176.117 -0.282 0.000 1.018 77 I CA -0.618 60.442 61.300 -0.400 0.000 1.173 77 I CB 1.307 39.022 38.000 -0.476 0.000 1.326 77 I HN 0.496 nan 8.210 nan 0.000 0.462 78 T N 4.886 119.294 114.554 -0.244 0.000 2.747 78 T HA 0.402 4.749 4.350 -0.005 0.000 0.301 78 T C 0.677 175.281 174.700 -0.160 0.000 0.952 78 T CA -0.150 61.852 62.100 -0.164 0.000 0.983 78 T CB 0.622 69.419 68.868 -0.118 0.000 0.930 78 T HN 1.014 nan 8.240 nan 0.000 0.494 79 G N 2.937 111.656 108.800 -0.136 0.000 2.545 79 G HA2 0.070 4.028 3.960 -0.005 0.000 0.279 79 G HA3 0.070 4.028 3.960 -0.005 0.000 0.279 79 G C 0.139 174.958 174.900 -0.134 0.000 1.131 79 G CA -0.563 44.471 45.100 -0.110 0.000 1.100 79 G HN 1.104 nan 8.290 nan 0.000 0.525 80 A N 0.951 123.690 122.820 -0.134 0.000 2.511 80 A HA 0.588 4.906 4.320 -0.005 0.000 0.242 80 A C 0.611 178.158 177.584 -0.063 0.000 1.069 80 A CA 0.393 52.352 52.037 -0.130 0.000 0.763 80 A CB 0.419 19.357 19.000 -0.103 0.000 1.001 80 A HN 0.596 nan 8.150 nan 0.000 0.498 81 Q N 1.632 121.410 119.800 -0.037 0.000 2.301 81 Q HA 0.322 4.660 4.340 -0.005 0.000 0.267 81 Q C -2.020 174.007 176.000 0.046 0.000 1.035 81 Q CA -2.124 53.683 55.803 0.007 0.000 0.856 81 Q CB 1.080 29.828 28.738 0.018 0.000 1.337 81 Q HN 0.391 nan 8.270 nan 0.000 0.450 82 P HA -0.211 nan 4.420 nan 0.000 0.216 82 P C 0.889 178.239 177.300 0.083 0.000 1.150 82 P CA 1.425 64.565 63.100 0.067 0.000 0.843 82 P CB 0.322 32.046 31.700 0.041 0.000 0.787 83 E N -0.771 119.475 120.200 0.077 0.000 2.515 83 E HA -0.158 4.190 4.350 -0.005 0.000 0.201 83 E C 0.365 177.051 176.600 0.144 0.000 1.071 83 E CA 0.952 57.406 56.400 0.089 0.000 0.880 83 E CB -0.771 28.975 29.700 0.077 0.000 0.828 83 E HN 0.290 nan 8.360 nan 0.000 0.540 84 D N 1.506 122.016 120.400 0.182 0.000 2.340 84 D HA -0.029 4.608 4.640 -0.005 0.000 0.220 84 D C 0.124 176.607 176.300 0.307 0.000 1.039 84 D CA 0.171 54.351 54.000 0.301 0.000 0.866 84 D CB -0.058 40.905 40.800 0.272 0.000 0.913 84 D HN 0.405 nan 8.370 nan 0.000 0.523 85 E N 0.925 121.253 120.200 0.214 0.000 2.406 85 E HA 0.288 4.635 4.350 -0.005 0.000 0.258 85 E C -0.528 176.168 176.600 0.159 0.000 1.043 85 E CA -0.223 56.306 56.400 0.215 0.000 0.929 85 E CB 0.251 30.083 29.700 0.219 0.000 0.969 85 E HN 0.123 nan 8.360 nan 0.000 0.462 86 A N 4.123 127.023 122.820 0.132 0.000 2.410 86 A HA 0.443 4.760 4.320 -0.005 0.000 0.300 86 A C -1.506 175.999 177.584 -0.133 0.000 1.077 86 A CA -0.858 51.139 52.037 -0.066 0.000 0.610 86 A CB 0.569 19.410 19.000 -0.265 0.000 1.371 86 A HN 0.534 nan 8.150 nan 0.000 0.510 87 I N 0.273 120.685 120.570 -0.262 0.000 2.460 87 I HA 0.523 4.690 4.170 -0.005 0.000 0.298 87 I C -1.352 174.508 176.117 -0.428 0.000 0.989 87 I CA -0.406 60.752 61.300 -0.236 0.000 1.173 87 I CB 1.496 39.386 38.000 -0.183 0.000 1.338 87 I HN 0.559 nan 8.210 nan 0.000 0.456 88 Y N 5.164 125.401 120.300 -0.104 0.000 2.341 88 Y HA 0.534 5.081 4.550 -0.004 0.000 0.338 88 Y C -0.715 175.185 175.900 -0.000 0.000 0.965 88 Y CA -0.539 57.625 58.100 0.107 0.000 1.108 88 Y CB 1.342 39.947 38.460 0.241 0.000 1.180 88 Y HN 0.278 nan 8.280 nan 0.000 0.458 89 F N 2.697 122.896 119.950 0.414 0.000 2.458 89 F HA 0.579 5.102 4.527 -0.005 0.000 0.336 89 F C 0.225 176.125 175.800 0.168 0.000 1.114 89 F CA -1.135 57.057 58.000 0.320 0.000 0.987 89 F CB 1.096 40.316 39.000 0.368 0.000 1.130 89 F HN 0.554 nan 8.300 nan 0.000 0.458 90 c N 1.316 119.915 118.600 -0.002 0.000 2.349 90 c HA 1.009 5.576 4.570 -0.005 0.000 0.361 90 c C -0.189 173.796 174.090 -0.175 0.000 1.189 90 c CA -0.662 55.361 56.329 -0.510 0.000 2.155 90 c CB 0.685 42.416 42.510 -1.298 0.000 2.336 90 c HN 1.092 nan 8.230 nan 0.000 0.540 91 A N 1.476 124.134 122.820 -0.270 0.000 2.549 91 A HA 0.824 5.141 4.320 -0.005 0.000 0.297 91 A C -1.652 175.978 177.584 0.076 0.000 1.061 91 A CA -0.418 51.473 52.037 -0.243 0.000 0.690 91 A CB 1.094 19.684 19.000 -0.683 0.000 1.287 91 A HN 0.852 nan 8.150 nan 0.000 0.402 92 L N 1.286 122.599 121.223 0.151 0.000 2.365 92 L HA 0.452 4.789 4.340 -0.005 0.000 0.273 92 L C -0.523 176.357 176.870 0.017 0.000 1.000 92 L CA -0.424 54.496 54.840 0.133 0.000 0.819 92 L CB 1.712 43.782 42.059 0.018 0.000 1.284 92 L HN 0.829 nan 8.230 nan 0.000 0.418 93 W N 5.279 126.259 121.300 -0.533 0.000 2.416 93 W HA 0.403 5.060 4.660 -0.005 0.000 0.318 93 W C -1.228 175.058 176.519 -0.389 0.000 1.150 93 W CA -0.451 56.362 57.345 -0.888 0.000 1.392 93 W CB 1.301 30.122 29.460 -1.066 0.000 1.311 93 W HN 0.532 nan 8.180 nan 0.000 0.436 94 C N 8.171 127.156 119.300 -0.524 0.000 2.397 94 C HA 0.268 4.725 4.460 -0.005 0.000 0.325 94 C C 0.516 175.196 174.990 -0.516 0.000 1.201 94 C CA -0.465 58.298 59.018 -0.425 0.000 1.377 94 C CB 0.263 27.866 27.740 -0.228 0.000 2.038 94 C HN 0.842 nan 8.230 nan 0.000 0.457 95 N N 4.388 122.795 118.700 -0.489 0.000 2.740 95 N HA -0.174 4.563 4.740 -0.005 0.000 0.248 95 N C 0.175 175.455 175.510 -0.383 0.000 1.062 95 N CA 1.299 54.132 53.050 -0.362 0.000 0.704 95 N CB -1.191 37.143 38.487 -0.256 0.000 0.968 95 N HN 0.906 nan 8.380 nan 0.000 0.547 96 N N -1.528 116.610 118.700 -0.937 0.000 2.714 96 N HA -0.248 4.489 4.740 -0.005 0.000 0.250 96 N C -1.142 173.699 175.510 -1.114 0.000 1.117 96 N CA 1.623 53.908 53.050 -1.275 0.000 0.719 96 N CB -1.379 36.857 38.487 -0.418 0.000 1.081 96 N HN 0.724 nan 8.380 nan 0.000 0.557 97 H N -1.784 116.664 119.070 -1.036 0.000 2.717 97 H HA 0.449 5.002 4.556 -0.005 0.000 0.366 97 H C -0.544 174.610 175.328 -0.289 0.000 1.132 97 H CA -0.477 55.336 56.048 -0.391 0.000 1.180 97 H CB 0.470 30.118 29.762 -0.189 0.000 1.678 97 H HN 0.082 nan 8.280 nan 0.000 0.537 98 W N 3.181 124.620 121.300 0.232 0.000 2.331 98 W HA 0.422 5.080 4.660 -0.004 0.000 0.306 98 W C -0.603 175.904 176.519 -0.021 0.000 1.162 98 W CA -0.366 57.052 57.345 0.121 0.000 1.232 98 W CB 0.810 30.278 29.460 0.014 0.000 1.235 98 W HN 0.287 nan 8.180 nan 0.000 0.479 99 I N 4.687 125.329 120.570 0.120 0.000 2.378 99 I HA 0.338 4.505 4.170 -0.005 0.000 0.291 99 I C -0.547 175.569 176.117 -0.001 0.000 0.992 99 I CA -1.672 59.683 61.300 0.092 0.000 1.154 99 I CB 0.393 38.421 38.000 0.047 0.000 1.315 99 I HN 0.175 nan 8.210 nan 0.000 0.448 100 F N 2.947 122.982 119.950 0.141 0.000 2.399 100 F HA 0.624 5.148 4.527 -0.004 0.000 0.334 100 F C 1.265 177.146 175.800 0.136 0.000 1.097 100 F CA -0.145 57.937 58.000 0.135 0.000 1.076 100 F CB 1.576 40.641 39.000 0.109 0.000 1.162 100 F HN 0.536 nan 8.300 nan 0.000 0.495 101 G N 0.548 109.560 108.800 0.353 0.000 2.616 101 G HA2 0.374 4.331 3.960 -0.005 0.000 0.268 101 G HA3 0.374 4.331 3.960 -0.005 0.000 0.268 101 G C 0.944 176.059 174.900 0.358 0.000 1.213 101 G CA -0.314 44.942 45.100 0.259 0.000 0.926 101 G HN 0.914 nan 8.290 nan 0.000 0.523 102 G N -1.447 107.495 108.800 0.237 0.000 2.848 102 G HA2 0.478 4.435 3.960 -0.005 0.000 0.208 102 G HA3 0.478 4.435 3.960 -0.005 0.000 0.208 102 G C 0.943 175.926 174.900 0.138 0.000 1.152 102 G CA 0.884 46.121 45.100 0.229 0.000 0.789 102 G HN 1.942 nan 8.290 nan 0.000 0.531 103 G N -1.195 107.580 108.800 -0.042 0.000 3.039 103 G HA2 0.051 4.008 3.960 -0.005 0.000 0.686 103 G HA3 0.051 4.008 3.960 -0.005 0.000 0.686 103 G C -0.451 174.335 174.900 -0.189 0.000 1.066 103 G CA -0.393 44.374 45.100 -0.556 0.000 0.774 103 G HN 0.493 nan 8.290 nan 0.000 0.591 104 T N 3.385 117.888 114.554 -0.086 0.000 2.771 104 T HA 0.485 4.833 4.350 -0.005 0.000 0.281 104 T C 0.548 175.277 174.700 0.048 0.000 0.982 104 T CA -0.545 61.579 62.100 0.040 0.000 0.978 104 T CB 1.122 70.073 68.868 0.139 0.000 0.930 104 T HN 0.590 nan 8.240 nan 0.000 0.447 105 K N 2.808 123.224 120.400 0.027 0.000 2.349 105 K HA 0.324 4.641 4.320 -0.005 0.000 0.289 105 K C -0.513 176.142 176.600 0.093 0.000 1.064 105 K CA -0.677 55.636 56.287 0.044 0.000 0.947 105 K CB 0.564 33.067 32.500 0.006 0.000 1.007 105 K HN 0.290 nan 8.250 nan 0.000 0.478 106 L N 2.943 124.276 121.223 0.184 0.000 2.272 106 L HA 0.247 4.585 4.340 -0.005 0.000 0.289 106 L C -0.590 176.363 176.870 0.138 0.000 1.032 106 L CA 0.247 55.184 54.840 0.162 0.000 0.810 106 L CB 1.627 43.824 42.059 0.231 0.000 1.205 106 L HN 0.458 nan 8.230 nan 0.000 0.422 107 T N 4.819 119.415 114.554 0.070 0.000 2.767 107 T HA 0.497 4.844 4.350 -0.005 0.000 0.288 107 T C -0.499 174.252 174.700 0.085 0.000 0.963 107 T CA -0.302 61.841 62.100 0.071 0.000 1.019 107 T CB 1.047 69.886 68.868 -0.048 0.000 0.923 107 T HN 0.363 nan 8.240 nan 0.000 0.468 108 V N 5.741 125.743 119.914 0.146 0.000 2.304 108 V HA 0.268 4.385 4.120 -0.005 0.000 0.278 108 V C 0.331 176.534 176.094 0.182 0.000 1.018 108 V CA -0.779 61.592 62.300 0.118 0.000 0.814 108 V CB 0.798 32.684 31.823 0.105 0.000 1.021 108 V HN 0.812 nan 8.190 nan 0.000 0.440 109 L N 4.573 125.894 121.223 0.162 0.000 2.774 109 L HA 0.072 4.409 4.340 -0.005 0.000 0.284 109 L C 1.711 178.711 176.870 0.216 0.000 1.149 109 L CA 0.496 55.491 54.840 0.258 0.000 1.069 109 L CB -0.067 42.084 42.059 0.153 0.000 1.407 109 L HN 0.793 nan 8.230 nan 0.000 0.460 110 G N 3.156 112.090 108.800 0.224 0.000 2.683 110 G HA2 0.020 3.977 3.960 -0.005 0.000 0.213 110 G HA3 0.020 3.977 3.960 -0.005 0.000 0.213 110 G C 0.444 175.356 174.900 0.020 0.000 1.142 110 G CA 0.075 45.220 45.100 0.075 0.000 0.793 110 G HN 0.650 nan 8.290 nan 0.000 0.534 111 Q N -0.644 119.181 119.800 0.042 0.000 2.565 111 Q HA 0.532 4.869 4.340 -0.005 0.000 0.294 111 Q C -3.258 172.834 176.000 0.154 0.000 1.005 111 Q CA -2.109 53.700 55.803 0.009 0.000 0.771 111 Q CB 1.245 29.893 28.738 -0.149 0.000 1.486 111 Q HN -0.131 nan 8.270 nan 0.000 0.422 112 P HA 0.060 nan 4.420 nan 0.000 0.269 112 P C -0.948 176.519 177.300 0.279 0.000 1.215 112 P CA -0.144 63.052 63.100 0.160 0.000 0.780 112 P CB 0.465 32.221 31.700 0.093 0.000 0.898 113 K N 0.681 121.224 120.400 0.237 0.000 2.380 113 K HA 0.322 4.639 4.320 -0.005 0.000 0.267 113 K C 0.231 176.981 176.600 0.250 0.000 0.990 113 K CA 0.329 56.773 56.287 0.263 0.000 0.946 113 K CB 0.232 32.811 32.500 0.132 0.000 0.937 113 K HN 0.304 nan 8.250 nan 0.000 0.491 114 S N 0.744 116.626 115.700 0.303 0.000 2.571 114 S HA 0.255 4.722 4.470 -0.005 0.000 0.284 114 S C -0.953 173.755 174.600 0.180 0.000 1.128 114 S CA -0.681 57.646 58.200 0.211 0.000 0.970 114 S CB 1.362 64.678 63.200 0.194 0.000 1.039 114 S HN 0.505 nan 8.310 nan 0.000 0.485 115 S N 4.806 120.585 115.700 0.131 0.000 2.601 115 S HA 0.488 4.955 4.470 -0.005 0.000 0.271 115 S C -2.381 172.249 174.600 0.050 0.000 1.305 115 S CA -0.858 57.404 58.200 0.103 0.000 1.022 115 S CB 0.652 63.951 63.200 0.165 0.000 0.940 115 S HN 0.643 nan 8.310 nan 0.000 0.525 116 P HA 0.163 nan 4.420 nan 0.000 0.271 116 P C -1.061 176.263 177.300 0.039 0.000 1.216 116 P CA -0.325 62.801 63.100 0.043 0.000 0.776 116 P CB 0.490 32.136 31.700 -0.090 0.000 0.881 117 S N 1.405 117.140 115.700 0.059 0.000 2.452 117 S HA 0.325 4.792 4.470 -0.005 0.000 0.284 117 S C 0.142 174.738 174.600 -0.007 0.000 1.171 117 S CA -0.553 57.658 58.200 0.019 0.000 1.064 117 S CB 0.418 63.632 63.200 0.022 0.000 0.967 117 S HN 0.202 nan 8.310 nan 0.000 0.484 118 V N 3.993 123.874 119.914 -0.055 0.000 2.417 118 V HA 0.534 4.651 4.120 -0.005 0.000 0.291 118 V C 0.053 176.061 176.094 -0.143 0.000 1.024 118 V CA -0.538 61.701 62.300 -0.101 0.000 0.861 118 V CB 1.830 33.571 31.823 -0.137 0.000 0.985 118 V HN 0.861 nan 8.190 nan 0.000 0.436 119 T N 5.923 120.359 114.554 -0.197 0.000 2.848 119 T HA 0.616 4.963 4.350 -0.005 0.000 0.285 119 T C -0.951 173.502 174.700 -0.412 0.000 0.995 119 T CA -0.364 61.523 62.100 -0.355 0.000 0.970 119 T CB 1.653 70.224 68.868 -0.494 0.000 0.976 119 T HN 0.395 nan 8.240 nan 0.000 0.441 120 L N 3.777 124.769 121.223 -0.386 0.000 2.313 120 L HA 0.748 5.085 4.340 -0.005 0.000 0.283 120 L C -1.739 174.983 176.870 -0.247 0.000 1.013 120 L CA -0.672 54.035 54.840 -0.222 0.000 0.816 120 L CB 0.456 42.463 42.059 -0.086 0.000 1.236 120 L HN 0.527 nan 8.230 nan 0.000 0.419 121 F N 5.997 125.977 119.950 0.051 0.000 2.469 121 F HA 0.672 5.197 4.527 -0.003 0.000 0.332 121 F C -1.896 173.921 175.800 0.029 0.000 1.103 121 F CA -1.828 56.194 58.000 0.037 0.000 0.979 121 F CB 1.267 40.280 39.000 0.022 0.000 1.137 121 F HN 0.427 nan 8.300 nan 0.000 0.463 122 P HA 0.240 nan 4.420 nan 0.000 0.274 122 P C -2.715 174.533 177.300 -0.087 0.000 1.256 122 P CA -1.541 61.589 63.100 0.050 0.000 0.795 122 P CB 0.111 31.890 31.700 0.132 0.000 1.038 123 P HA 0.016 nan 4.420 nan 0.000 0.267 123 P C 0.230 177.409 177.300 -0.201 0.000 1.200 123 P CA 0.314 63.199 63.100 -0.359 0.000 0.772 123 P CB 0.075 31.366 31.700 -0.681 0.000 0.855 124 S N 0.616 116.229 115.700 -0.144 0.000 2.617 124 S HA 0.163 4.630 4.470 -0.005 0.000 0.269 124 S C 1.175 175.727 174.600 -0.080 0.000 1.292 124 S CA -0.248 57.900 58.200 -0.086 0.000 1.010 124 S CB 0.606 63.759 63.200 -0.078 0.000 0.944 124 S HN 0.351 nan 8.310 nan 0.000 0.536 125 S N 1.654 117.331 115.700 -0.037 0.000 2.368 125 S HA -0.148 4.319 4.470 -0.005 0.000 0.225 125 S C 1.928 176.511 174.600 -0.029 0.000 1.030 125 S CA 1.218 59.406 58.200 -0.019 0.000 0.999 125 S CB -0.610 62.593 63.200 0.006 0.000 0.844 125 S HN 0.921 nan 8.310 nan 0.000 0.459 126 E N 1.897 122.077 120.200 -0.034 0.000 2.204 126 E HA -0.192 4.155 4.350 -0.005 0.000 0.195 126 E C 1.829 178.401 176.600 -0.047 0.000 0.990 126 E CA 1.074 57.453 56.400 -0.034 0.000 0.821 126 E CB -0.339 29.341 29.700 -0.033 0.000 0.750 126 E HN 0.736 nan 8.360 nan 0.000 0.477 127 E N 1.042 121.201 120.200 -0.068 0.000 2.122 127 E HA -0.040 4.307 4.350 -0.005 0.000 0.190 127 E C 2.395 178.943 176.600 -0.087 0.000 0.977 127 E CA 0.126 56.476 56.400 -0.082 0.000 0.820 127 E CB 0.027 29.661 29.700 -0.109 0.000 0.770 127 E HN 0.229 nan 8.360 nan 0.000 0.462 128 L N 1.084 122.248 121.223 -0.099 0.000 2.127 128 L HA -0.207 4.130 4.340 -0.005 0.000 0.211 128 L C 2.335 179.189 176.870 -0.027 0.000 1.089 128 L CA 1.333 56.126 54.840 -0.078 0.000 0.757 128 L CB -0.312 41.713 42.059 -0.057 0.000 0.899 128 L HN 0.189 nan 8.230 nan 0.000 0.434 129 E N -0.511 119.676 120.200 -0.021 0.000 2.118 129 E HA -0.235 4.112 4.350 -0.005 0.000 0.195 129 E C 1.963 178.555 176.600 -0.013 0.000 0.992 129 E CA 1.844 58.238 56.400 -0.010 0.000 0.804 129 E CB -0.103 29.591 29.700 -0.011 0.000 0.741 129 E HN 0.590 nan 8.360 nan 0.000 0.458 130 T N -2.884 111.655 114.554 -0.025 0.000 3.160 130 T HA 0.020 4.367 4.350 -0.005 0.000 0.257 130 T C 0.948 175.636 174.700 -0.019 0.000 1.147 130 T CA 0.887 62.973 62.100 -0.024 0.000 1.064 130 T CB -0.613 68.235 68.868 -0.034 0.000 0.949 130 T HN 0.380 nan 8.240 nan 0.000 0.526 131 N N -0.382 118.308 118.700 -0.016 0.000 2.937 131 N HA -0.128 4.609 4.740 -0.005 0.000 0.248 131 N C -0.090 175.412 175.510 -0.013 0.000 1.069 131 N CA 1.149 54.198 53.050 -0.002 0.000 0.822 131 N CB -2.058 nan 38.487 nan 0.000 1.122 131 N HN 0.518 nan 8.380 nan 0.000 0.554 132 K N -0.944 119.429 120.400 -0.045 0.000 2.400 132 K HA 0.994 5.311 4.320 -0.005 0.000 0.246 132 K C -0.529 175.991 176.600 -0.134 0.000 0.995 132 K CA -0.008 56.239 56.287 -0.067 0.000 0.840 132 K CB 2.093 34.553 32.500 -0.068 0.000 1.293 132 K HN 1.256 nan 8.250 nan 0.000 0.445 133 A N 0.951 123.668 122.820 -0.171 0.000 2.442 133 A HA 0.549 4.866 4.320 -0.005 0.000 0.284 133 A C -1.065 176.359 177.584 -0.267 0.000 1.058 133 A CA -0.550 51.289 52.037 -0.331 0.000 0.738 133 A CB 0.947 19.660 19.000 -0.478 0.000 1.242 133 A HN 0.458 nan 8.150 nan 0.000 0.421 134 T N 2.901 117.311 114.554 -0.239 0.000 2.807 134 T HA 0.595 4.942 4.350 -0.005 0.000 0.279 134 T C -0.535 174.079 174.700 -0.143 0.000 0.993 134 T CA -0.240 61.776 62.100 -0.139 0.000 0.970 134 T CB 0.865 69.710 68.868 -0.039 0.000 0.950 134 T HN 0.402 nan 8.240 nan 0.000 0.441 135 L N 3.107 124.260 121.223 -0.117 0.000 2.309 135 L HA 0.633 4.970 4.340 -0.005 0.000 0.282 135 L C -0.350 176.621 176.870 0.169 0.000 1.036 135 L CA -0.625 54.222 54.840 0.011 0.000 0.806 135 L CB 1.664 43.761 42.059 0.063 0.000 1.220 135 L HN 0.382 nan 8.230 nan 0.000 0.429 136 V N 1.719 121.787 119.914 0.258 0.000 2.409 136 V HA 0.341 4.458 4.120 -0.005 0.000 0.291 136 V C -0.616 175.632 176.094 0.258 0.000 1.020 136 V CA -0.613 61.819 62.300 0.219 0.000 0.848 136 V CB 1.667 33.634 31.823 0.240 0.000 0.990 136 V HN 0.866 nan 8.190 nan 0.000 0.430 137 c N 5.731 124.416 118.600 0.142 0.000 2.281 137 c HA 0.761 5.328 4.570 -0.005 0.000 0.323 137 c C 0.721 174.792 174.090 -0.032 0.000 1.270 137 c CA -0.246 56.081 56.329 -0.004 0.000 1.559 137 c CB 0.200 42.599 42.510 -0.186 0.000 2.239 137 c HN 1.019 nan 8.230 nan 0.000 0.488 138 T N 4.044 118.595 114.554 -0.006 0.000 2.824 138 T HA 0.748 5.095 4.350 -0.005 0.000 0.280 138 T C -0.694 174.015 174.700 0.016 0.000 0.995 138 T CA -0.509 61.616 62.100 0.041 0.000 1.009 138 T CB 0.952 69.902 68.868 0.136 0.000 0.955 138 T HN 0.556 nan 8.240 nan 0.000 0.452 139 I N 3.211 123.827 120.570 0.076 0.000 2.468 139 I HA 0.426 4.593 4.170 -0.005 0.000 0.284 139 I C 0.277 176.554 176.117 0.266 0.000 1.038 139 I CA -0.623 60.750 61.300 0.122 0.000 1.083 139 I CB 2.035 40.081 38.000 0.077 0.000 1.223 139 I HN 0.990 nan 8.210 nan 0.000 0.443 140 T N -0.240 114.437 114.554 0.205 0.000 2.907 140 T HA 0.439 4.786 4.350 -0.005 0.000 0.290 140 T C -0.148 174.632 174.700 0.133 0.000 1.066 140 T CA -0.623 61.558 62.100 0.134 0.000 1.012 140 T CB 1.967 70.870 68.868 0.058 0.000 1.184 140 T HN 0.603 nan 8.240 nan 0.000 0.522 141 D N 0.317 120.711 120.400 -0.010 0.000 2.800 141 D HA -0.133 4.504 4.640 -0.005 0.000 0.232 141 D C -0.483 175.867 176.300 0.083 0.000 1.137 141 D CA 0.890 54.889 54.000 -0.001 0.000 0.718 141 D CB -1.583 39.234 40.800 0.028 0.000 1.084 141 D HN 0.631 nan 8.370 nan 0.000 0.432 142 F N -0.822 119.150 119.950 0.037 0.000 2.492 142 F HA 0.721 5.245 4.527 -0.004 0.000 0.327 142 F C -0.561 175.362 175.800 0.206 0.000 1.079 142 F CA -1.348 56.618 58.000 -0.056 0.000 0.967 142 F CB 1.323 40.113 39.000 -0.349 0.000 1.169 142 F HN -0.109 nan 8.300 nan 0.000 0.472 143 Y N 2.744 123.202 120.300 0.263 0.000 2.399 143 Y HA 0.519 5.066 4.550 -0.004 0.000 0.327 143 Y C -3.029 173.119 175.900 0.412 0.000 1.111 143 Y CA -3.044 55.247 58.100 0.319 0.000 1.047 143 Y CB 2.335 40.918 38.460 0.205 0.000 1.259 143 Y HN 0.435 nan 8.280 nan 0.000 0.434 144 P HA 0.099 nan 4.420 nan 0.000 0.269 144 P C 0.087 177.435 177.300 0.080 0.000 1.211 144 P CA 0.557 63.436 63.100 -0.369 0.000 0.781 144 P CB 0.688 32.204 31.700 -0.306 0.000 0.877 145 G N 0.983 109.606 108.800 -0.296 0.000 3.541 145 G HA2 0.354 4.311 3.960 -0.005 0.000 0.253 145 G HA3 0.354 4.311 3.960 -0.005 0.000 0.253 145 G C -0.644 174.220 174.900 -0.059 0.000 1.017 145 G CA -0.003 44.791 45.100 -0.510 0.000 1.832 145 G HN 0.330 nan 8.290 nan 0.000 0.649 146 V N 0.294 120.299 119.914 0.151 0.000 2.577 146 V HA 0.604 4.721 4.120 -0.005 0.000 0.303 146 V C -0.659 175.453 176.094 0.029 0.000 1.042 146 V CA -0.748 61.581 62.300 0.048 0.000 0.872 146 V CB 1.926 33.729 31.823 -0.034 0.000 0.998 146 V HN 0.092 nan 8.190 nan 0.000 0.423 147 V N 3.791 123.658 119.914 -0.079 0.000 3.087 147 V HA 0.816 4.933 4.120 -0.005 0.000 0.306 147 V C -0.402 175.616 176.094 -0.126 0.000 1.187 147 V CA -0.212 61.960 62.300 -0.213 0.000 0.999 147 V CB 3.182 34.612 31.823 -0.655 0.000 1.049 147 V HN 1.035 nan 8.190 nan 0.000 0.431 148 T N 1.347 115.827 114.554 -0.124 0.000 2.841 148 T HA 0.838 5.185 4.350 -0.005 0.000 0.283 148 T C -1.099 173.537 174.700 -0.108 0.000 1.000 148 T CA -0.663 61.388 62.100 -0.082 0.000 0.977 148 T CB 1.613 70.446 68.868 -0.059 0.000 0.979 148 T HN 0.496 nan 8.240 nan 0.000 0.446 149 V N 2.739 122.607 119.914 -0.076 0.000 2.540 149 V HA 0.571 4.688 4.120 -0.005 0.000 0.302 149 V C -0.857 175.196 176.094 -0.068 0.000 1.035 149 V CA -0.765 61.464 62.300 -0.118 0.000 0.873 149 V CB 1.850 33.614 31.823 -0.097 0.000 0.992 149 V HN 0.991 nan 8.190 nan 0.000 0.428 150 D N 2.585 122.899 120.400 -0.144 0.000 2.780 150 D HA 0.411 5.048 4.640 -0.005 0.000 0.242 150 D C -1.354 174.874 176.300 -0.120 0.000 1.135 150 D CA -0.183 53.787 54.000 -0.050 0.000 0.859 150 D CB 2.545 43.316 40.800 -0.047 0.000 1.530 150 D HN 0.437 nan 8.370 nan 0.000 0.493 151 W N 1.336 122.637 121.300 0.002 0.000 2.606 151 W HA 0.410 5.066 4.660 -0.006 0.000 0.332 151 W C 0.341 176.862 176.519 0.003 0.000 1.052 151 W CA -0.622 56.733 57.345 0.017 0.000 1.223 151 W CB 1.788 31.273 29.460 0.042 0.000 1.383 151 W HN -0.120 nan 8.180 nan 0.000 0.524 152 K N 1.808 122.356 120.400 0.246 0.000 2.422 152 K HA 0.659 4.976 4.320 -0.005 0.000 0.251 152 K C -1.578 175.059 176.600 0.062 0.000 0.933 152 K CA -1.100 55.251 56.287 0.107 0.000 0.798 152 K CB 2.736 35.255 32.500 0.032 0.000 1.238 152 K HN 0.148 nan 8.250 nan 0.000 0.428 153 V N 2.966 122.833 119.914 -0.077 0.000 2.376 153 V HA 0.100 4.217 4.120 -0.005 0.000 0.287 153 V C -0.457 175.459 176.094 -0.298 0.000 1.015 153 V CA -0.568 61.537 62.300 -0.324 0.000 0.834 153 V CB 1.249 32.807 31.823 -0.441 0.000 1.001 153 V HN 0.861 nan 8.190 nan 0.000 0.428 154 D N 4.657 124.893 120.400 -0.274 0.000 2.686 154 D HA -0.205 4.432 4.640 -0.005 0.000 0.235 154 D C 1.409 177.661 176.300 -0.080 0.000 1.160 154 D CA 1.796 55.712 54.000 -0.139 0.000 0.645 154 D CB -0.902 39.853 40.800 -0.075 0.000 1.039 154 D HN 1.344 nan 8.370 nan 0.000 0.423 155 G N -1.037 107.721 108.800 -0.070 0.000 2.245 155 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.264 155 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.264 155 G C 0.513 175.394 174.900 -0.031 0.000 0.985 155 G CA 1.160 46.236 45.100 -0.039 0.000 0.625 155 G HN 1.063 nan 8.290 nan 0.000 0.536 156 T N 0.706 115.234 114.554 -0.043 0.000 2.817 156 T HA 0.605 4.952 4.350 -0.005 0.000 0.293 156 T C -2.028 172.666 174.700 -0.010 0.000 0.964 156 T CA -1.395 60.690 62.100 -0.025 0.000 1.085 156 T CB 2.303 71.152 68.868 -0.030 0.000 0.921 156 T HN 0.215 nan 8.240 nan 0.000 0.502 157 P HA 0.119 nan 4.420 nan 0.000 0.264 157 P C -0.520 176.803 177.300 0.038 0.000 1.193 157 P CA -0.274 62.845 63.100 0.032 0.000 0.763 157 P CB 0.466 32.182 31.700 0.026 0.000 0.810 158 V N 4.602 124.560 119.914 0.074 0.000 2.407 158 V HA 0.274 4.391 4.120 -0.005 0.000 0.278 158 V C 0.893 177.030 176.094 0.070 0.000 1.037 158 V CA 0.273 62.611 62.300 0.063 0.000 0.900 158 V CB 1.149 33.026 31.823 0.091 0.000 0.983 158 V HN 0.580 nan 8.190 nan 0.000 0.459 159 T N 3.685 118.265 114.554 0.043 0.000 3.823 159 T HA 0.528 4.875 4.350 -0.005 0.000 0.261 159 T C -0.029 174.688 174.700 0.027 0.000 0.983 159 T CA 0.094 62.222 62.100 0.046 0.000 1.151 159 T CB 0.433 69.328 68.868 0.045 0.000 1.062 159 T HN 0.923 nan 8.240 nan 0.000 0.542 160 Q N -0.114 119.692 119.800 0.011 0.000 2.313 160 Q HA 0.632 4.970 4.340 -0.005 0.000 0.260 160 Q C 0.492 176.477 176.000 -0.026 0.000 0.972 160 Q CA -0.322 55.481 55.803 0.001 0.000 0.886 160 Q CB 1.044 nan 28.738 nan 0.000 1.373 160 Q HN 1.111 nan 8.270 nan 0.000 0.416 161 G N 0.660 109.441 108.800 -0.031 0.000 2.141 161 G HA2 0.109 4.066 3.960 -0.005 0.000 0.231 161 G HA3 0.109 4.066 3.960 -0.005 0.000 0.231 161 G C -0.043 174.792 174.900 -0.108 0.000 0.984 161 G CA 0.518 45.583 45.100 -0.059 0.000 0.660 161 G HN 1.674 nan 8.290 nan 0.000 0.525 162 M N -0.230 119.320 119.600 -0.083 0.000 2.535 162 M HA 0.900 5.377 4.480 -0.005 0.000 0.314 162 M C -0.702 175.628 176.300 0.050 0.000 1.153 162 M CA -1.169 54.077 55.300 -0.090 0.000 0.924 162 M CB 1.892 34.391 32.600 -0.168 0.000 1.710 162 M HN -0.076 nan 8.290 nan 0.000 0.451 163 E N 1.480 121.762 120.200 0.136 0.000 2.246 163 E HA 0.634 4.981 4.350 -0.005 0.000 0.266 163 E C -1.139 175.625 176.600 0.275 0.000 0.880 163 E CA -0.439 56.075 56.400 0.191 0.000 0.762 163 E CB 2.277 32.094 29.700 0.194 0.000 1.180 163 E HN 0.783 nan 8.360 nan 0.000 0.416 164 T N 1.293 115.979 114.554 0.221 0.000 2.885 164 T HA 0.503 4.850 4.350 -0.005 0.000 0.285 164 T C 0.236 175.049 174.700 0.188 0.000 1.019 164 T CA -0.755 61.469 62.100 0.206 0.000 1.010 164 T CB 1.503 70.472 68.868 0.167 0.000 1.022 164 T HN 0.485 nan 8.240 nan 0.000 0.466 165 T N 0.743 115.410 114.554 0.188 0.000 2.881 165 T HA 0.432 4.779 4.350 -0.005 0.000 0.278 165 T C -0.079 174.715 174.700 0.157 0.000 0.982 165 T CA -1.111 61.093 62.100 0.174 0.000 0.989 165 T CB 0.629 69.608 68.868 0.185 0.000 1.058 165 T HN 0.358 nan 8.240 nan 0.000 0.529 166 Q N 1.018 120.907 119.800 0.147 0.000 2.340 166 Q HA 0.263 4.600 4.340 -0.005 0.000 0.249 166 Q C -2.361 173.748 176.000 0.181 0.000 0.957 166 Q CA -1.689 54.203 55.803 0.149 0.000 0.882 166 Q CB 0.103 28.921 28.738 0.134 0.000 1.235 166 Q HN 0.491 nan 8.270 nan 0.000 0.439 167 P HA 0.020 nan 4.420 nan 0.000 0.263 167 P C -0.920 176.547 177.300 0.279 0.000 1.195 167 P CA 0.485 63.764 63.100 0.297 0.000 0.762 167 P CB 0.585 32.476 31.700 0.319 0.000 0.799 168 S N 2.613 118.435 115.700 0.203 0.000 2.475 168 S HA 0.324 4.791 4.470 -0.005 0.000 0.298 168 S C -0.029 174.544 174.600 -0.044 0.000 1.119 168 S CA -0.727 57.531 58.200 0.097 0.000 1.085 168 S CB 0.839 64.059 63.200 0.034 0.000 1.028 168 S HN 0.248 nan 8.310 nan 0.000 0.489 169 K N 2.625 122.884 120.400 -0.235 0.000 2.412 169 K HA 0.080 4.398 4.320 -0.005 0.000 0.281 169 K C 0.193 176.576 176.600 -0.362 0.000 1.027 169 K CA 0.394 56.306 56.287 -0.626 0.000 0.989 169 K CB 0.234 32.425 32.500 -0.514 0.000 0.935 169 K HN 0.542 nan 8.250 nan 0.000 0.475 170 Q N 1.279 120.853 119.800 -0.377 0.000 2.237 170 Q HA 0.113 4.450 4.340 -0.005 0.000 0.219 170 Q C 1.060 176.935 176.000 -0.208 0.000 0.999 170 Q CA 0.011 55.676 55.803 -0.230 0.000 0.959 170 Q CB 0.966 29.583 28.738 -0.202 0.000 1.173 170 Q HN 0.861 nan 8.270 nan 0.000 0.527 171 S N 0.134 115.747 115.700 -0.144 0.000 2.453 171 S HA -0.131 4.336 4.470 -0.005 0.000 0.231 171 S C 1.065 175.586 174.600 -0.132 0.000 1.005 171 S CA 1.157 59.283 58.200 -0.124 0.000 0.949 171 S CB -0.267 62.881 63.200 -0.087 0.000 0.774 171 S HN 0.741 nan 8.310 nan 0.000 0.510 172 N N 1.631 120.245 118.700 -0.143 0.000 2.370 172 N HA 0.048 4.785 4.740 -0.005 0.000 0.198 172 N C -0.113 175.276 175.510 -0.202 0.000 1.156 172 N CA 0.496 53.460 53.050 -0.143 0.000 0.839 172 N CB -1.334 37.084 38.487 -0.115 0.000 0.989 172 N HN 0.642 nan 8.380 nan 0.000 0.468 173 N N -1.532 117.014 118.700 -0.257 0.000 2.863 173 N HA -0.207 4.530 4.740 -0.005 0.000 0.245 173 N C -0.655 174.590 175.510 -0.441 0.000 1.001 173 N CA 0.968 53.806 53.050 -0.353 0.000 0.901 173 N CB -0.755 37.554 38.487 -0.297 0.000 1.124 173 N HN 0.445 nan 8.380 nan 0.000 0.582 174 K N -0.277 119.920 120.400 -0.340 0.000 2.318 174 K HA 0.438 4.755 4.320 -0.005 0.000 0.243 174 K C -0.463 175.905 176.600 -0.387 0.000 1.047 174 K CA 0.002 56.171 56.287 -0.197 0.000 0.937 174 K CB 0.370 32.804 32.500 -0.111 0.000 1.225 174 K HN -0.011 nan 8.250 nan 0.000 0.506 175 Y N -0.130 119.885 120.300 -0.476 0.000 2.602 175 Y HA 0.429 4.977 4.550 -0.004 0.000 0.342 175 Y C 0.057 175.391 175.900 -0.944 0.000 1.029 175 Y CA -1.072 56.617 58.100 -0.684 0.000 1.080 175 Y CB 1.758 39.756 38.460 -0.770 0.000 1.284 175 Y HN 0.453 nan 8.280 nan 0.000 0.485 176 M N 1.193 120.588 119.600 -0.342 0.000 2.593 176 M HA 1.034 5.511 4.480 -0.005 0.000 0.290 176 M C -1.710 174.702 176.300 0.188 0.000 1.244 176 M CA -0.901 54.364 55.300 -0.058 0.000 0.857 176 M CB 2.974 35.565 32.600 -0.016 0.000 1.738 176 M HN 0.667 nan 8.290 nan 0.000 0.461 177 A N 0.982 123.980 122.820 0.296 0.000 2.605 177 A HA 0.840 5.157 4.320 -0.005 0.000 0.294 177 A C -1.133 176.543 177.584 0.153 0.000 1.062 177 A CA -0.311 51.873 52.037 0.245 0.000 0.682 177 A CB 1.632 20.811 19.000 0.298 0.000 1.278 177 A HN 1.174 nan 8.150 nan 0.000 0.410 178 S N -0.044 115.716 115.700 0.100 0.000 2.599 178 S HA 0.915 5.382 4.470 -0.005 0.000 0.294 178 S C -0.429 174.131 174.600 -0.067 0.000 1.094 178 S CA -0.468 57.720 58.200 -0.021 0.000 0.931 178 S CB 1.857 65.007 63.200 -0.083 0.000 1.093 178 S HN 1.650 nan 8.310 nan 0.000 0.488 179 S N 0.177 115.772 115.700 -0.174 0.000 2.541 179 S HA 0.717 5.184 4.470 -0.005 0.000 0.280 179 S C -2.123 172.396 174.600 -0.136 0.000 1.112 179 S CA -0.583 57.631 58.200 0.023 0.000 0.925 179 S CB 0.684 64.074 63.200 0.316 0.000 1.067 179 S HN 0.618 nan 8.310 nan 0.000 0.479 180 Y N 2.452 122.907 120.300 0.258 0.000 2.364 180 Y HA 0.661 5.207 4.550 -0.006 0.000 0.340 180 Y C -0.413 175.315 175.900 -0.287 0.000 0.975 180 Y CA -0.901 57.229 58.100 0.049 0.000 1.089 180 Y CB 1.585 40.048 38.460 0.005 0.000 1.192 180 Y HN 0.493 nan 8.280 nan 0.000 0.454 181 L N 3.452 124.388 121.223 -0.479 0.000 2.319 181 L HA 0.622 4.959 4.340 -0.005 0.000 0.281 181 L C -0.602 176.089 176.870 -0.298 0.000 1.005 181 L CA -0.124 54.295 54.840 -0.701 0.000 0.828 181 L CB 1.221 42.515 42.059 -1.275 0.000 1.227 181 L HN 0.616 nan 8.230 nan 0.000 0.415 182 T N 6.096 120.545 114.554 -0.175 0.000 2.795 182 T HA 0.777 5.124 4.350 -0.005 0.000 0.282 182 T C -0.548 174.106 174.700 -0.075 0.000 0.980 182 T CA -0.235 61.800 62.100 -0.108 0.000 1.012 182 T CB 1.052 69.874 68.868 -0.076 0.000 0.936 182 T HN 0.377 nan 8.240 nan 0.000 0.457 183 L N 1.742 122.934 121.223 -0.051 0.000 2.341 183 L HA 0.627 4.964 4.340 -0.005 0.000 0.254 183 L C 0.660 177.543 176.870 0.021 0.000 1.040 183 L CA -1.128 53.726 54.840 0.023 0.000 0.837 183 L CB 1.625 43.757 42.059 0.121 0.000 1.425 183 L HN 0.677 nan 8.230 nan 0.000 0.414 184 T N -2.079 112.514 114.554 0.064 0.000 2.882 184 T HA 0.490 4.838 4.350 -0.005 0.000 0.287 184 T C 1.146 175.910 174.700 0.107 0.000 1.014 184 T CA -0.077 62.057 62.100 0.058 0.000 1.049 184 T CB 1.341 70.245 68.868 0.061 0.000 1.001 184 T HN 0.706 nan 8.240 nan 0.000 0.525 185 A N 1.494 124.366 122.820 0.087 0.000 1.978 185 A HA 0.053 4.370 4.320 -0.005 0.000 0.220 185 A C 2.743 180.468 177.584 0.235 0.000 1.170 185 A CA 2.058 54.191 52.037 0.160 0.000 0.636 185 A CB -1.496 17.567 19.000 0.106 0.000 0.810 185 A HN 1.115 nan 8.150 nan 0.000 0.448 186 R N -0.607 119.981 120.500 0.147 0.000 2.070 186 R HA 0.092 4.429 4.340 -0.005 0.000 0.233 186 R C 2.571 178.954 176.300 0.137 0.000 1.137 186 R CA 2.304 58.474 56.100 0.117 0.000 0.945 186 R CB -1.722 nan 30.300 nan 0.000 0.845 186 R HN 0.981 nan 8.270 nan 0.000 0.430 187 A N -0.212 122.711 122.820 0.172 0.000 2.019 187 A HA -0.117 4.200 4.320 -0.005 0.000 0.219 187 A C 2.241 180.045 177.584 0.368 0.000 1.164 187 A CA 1.353 53.523 52.037 0.222 0.000 0.644 187 A CB -0.810 18.326 19.000 0.227 0.000 0.805 187 A HN 0.850 nan 8.150 nan 0.000 0.449 188 W N 0.986 122.389 121.300 0.171 0.000 2.381 188 W HA -0.137 4.521 4.660 -0.003 0.000 0.301 188 W C 1.401 178.048 176.519 0.214 0.000 1.205 188 W CA 1.639 59.108 57.345 0.207 0.000 1.285 188 W CB -0.202 29.288 29.460 0.049 0.000 1.133 188 W HN 0.502 nan 8.180 nan 0.000 0.521 189 E N 0.239 120.456 120.200 0.029 0.000 2.268 189 E HA -0.163 4.184 4.350 -0.005 0.000 0.195 189 E C 2.051 178.569 176.600 -0.137 0.000 0.995 189 E CA 0.678 57.001 56.400 -0.128 0.000 0.836 189 E CB -0.212 29.491 29.700 0.004 0.000 0.763 189 E HN 0.290 nan 8.360 nan 0.000 0.491 190 R N 0.211 120.630 120.500 -0.136 0.000 2.313 190 R HA 0.047 4.384 4.340 -0.005 0.000 0.199 190 R C 0.240 176.214 176.300 -0.543 0.000 0.958 190 R CA 0.460 56.359 56.100 -0.334 0.000 1.047 190 R CB 0.224 30.253 30.300 -0.453 0.000 0.955 190 R HN 0.184 nan 8.270 nan 0.000 0.481 191 H N -1.920 117.107 119.070 -0.072 0.000 2.821 191 H HA 0.228 4.781 4.556 -0.005 0.000 0.373 191 H C 0.260 175.483 175.328 -0.175 0.000 1.165 191 H CA -0.593 55.365 56.048 -0.150 0.000 1.154 191 H CB 2.377 31.984 29.762 -0.259 0.000 1.765 191 H HN -0.146 nan 8.280 nan 0.000 0.549 192 S N 0.844 116.504 115.700 -0.067 0.000 2.444 192 S HA -0.008 4.459 4.470 -0.005 0.000 0.223 192 S C 0.946 175.531 174.600 -0.026 0.000 1.054 192 S CA -0.017 58.150 58.200 -0.054 0.000 0.947 192 S CB 0.434 63.606 63.200 -0.047 0.000 0.850 192 S HN 0.473 nan 8.310 nan 0.000 0.527 193 S N 0.493 116.115 115.700 -0.129 0.000 2.489 193 S HA 0.660 5.127 4.470 -0.005 0.000 0.291 193 S C -1.776 172.688 174.600 -0.227 0.000 1.151 193 S CA -0.570 57.599 58.200 -0.053 0.000 1.082 193 S CB 0.326 63.502 63.200 -0.039 0.000 1.019 193 S HN 0.287 nan 8.310 nan 0.000 0.492 194 Y N 1.905 122.270 120.300 0.108 0.000 2.391 194 Y HA 0.530 5.078 4.550 -0.004 0.000 0.341 194 Y C 0.236 176.229 175.900 0.156 0.000 0.965 194 Y CA -0.606 57.603 58.100 0.182 0.000 1.067 194 Y CB 2.328 40.967 38.460 0.297 0.000 1.199 194 Y HN 0.583 nan 8.280 nan 0.000 0.450 195 S N 1.575 117.432 115.700 0.261 0.000 2.536 195 S HA 0.530 4.997 4.470 -0.005 0.000 0.287 195 S C -1.446 173.113 174.600 -0.068 0.000 1.101 195 S CA -0.746 57.502 58.200 0.080 0.000 0.950 195 S CB 1.813 65.019 63.200 0.010 0.000 1.056 195 S HN 0.758 nan 8.310 nan 0.000 0.481 196 c N 3.284 121.681 118.600 -0.338 0.000 2.345 196 c HA 0.636 5.203 4.570 -0.005 0.000 0.323 196 c C -0.945 172.882 174.090 -0.438 0.000 1.276 196 c CA -0.215 55.653 56.329 -0.767 0.000 1.543 196 c CB -0.163 41.776 42.510 -0.952 0.000 2.211 196 c HN 0.899 nan 8.230 nan 0.000 0.493 197 Q N 4.365 123.927 119.800 -0.396 0.000 2.330 197 Q HA 0.624 4.961 4.340 -0.005 0.000 0.269 197 Q C -1.270 174.573 176.000 -0.262 0.000 1.022 197 Q CA -0.601 55.045 55.803 -0.261 0.000 0.796 197 Q CB 2.514 31.143 28.738 -0.181 0.000 1.271 197 Q HN 0.617 nan 8.270 nan 0.000 0.450 198 V N 2.352 122.118 119.914 -0.246 0.000 2.407 198 V HA 0.381 4.498 4.120 -0.005 0.000 0.291 198 V C -0.353 175.608 176.094 -0.222 0.000 1.018 198 V CA -0.522 61.633 62.300 -0.241 0.000 0.842 198 V CB 1.838 33.505 31.823 -0.260 0.000 0.996 198 V HN 0.764 nan 8.190 nan 0.000 0.426 199 T N 4.660 119.107 114.554 -0.178 0.000 2.795 199 T HA 0.479 4.826 4.350 -0.005 0.000 0.282 199 T C -0.650 174.000 174.700 -0.083 0.000 0.980 199 T CA -0.272 61.742 62.100 -0.142 0.000 1.012 199 T CB 0.551 69.353 68.868 -0.110 0.000 0.936 199 T HN 0.754 nan 8.240 nan 0.000 0.457 200 H N 2.715 121.696 119.070 -0.148 0.000 2.877 200 H HA 0.161 4.714 4.556 -0.004 0.000 0.347 200 H C -0.626 174.704 175.328 0.002 0.000 1.042 200 H CA -0.439 55.547 56.048 -0.103 0.000 1.276 200 H CB 0.961 30.652 29.762 -0.119 0.000 1.681 200 H HN 0.611 nan 8.280 nan 0.000 0.521 201 E N 3.542 123.518 120.200 -0.373 0.000 2.252 201 E HA -0.193 4.154 4.350 -0.005 0.000 0.218 201 E C 1.001 177.553 176.600 -0.081 0.000 1.253 201 E CA 1.194 57.430 56.400 -0.274 0.000 0.705 201 E CB -1.851 27.640 29.700 -0.348 0.000 1.172 201 E HN 1.125 nan 8.360 nan 0.000 0.369 202 G N 0.543 109.311 108.800 -0.054 0.000 2.196 202 G HA2 -0.377 3.580 3.960 -0.005 0.000 0.268 202 G HA3 -0.377 3.580 3.960 -0.005 0.000 0.268 202 G C 0.106 175.039 174.900 0.056 0.000 0.975 202 G CA 1.041 46.135 45.100 -0.010 0.000 0.648 202 G HN 0.851 nan 8.290 nan 0.000 0.538 203 H N 0.231 119.275 119.070 -0.044 0.000 2.538 203 H HA 0.689 5.242 4.556 -0.005 0.000 0.353 203 H C -0.826 174.486 175.328 -0.026 0.000 1.109 203 H CA 0.201 56.234 56.048 -0.026 0.000 1.192 203 H CB 1.712 31.468 29.762 -0.010 0.000 1.555 203 H HN 0.019 nan 8.280 nan 0.000 0.518 204 T N 4.597 118.923 114.554 -0.380 0.000 2.837 204 T HA 0.346 4.693 4.350 -0.005 0.000 0.285 204 T C -0.054 174.346 174.700 -0.499 0.000 0.984 204 T CA -0.588 61.287 62.100 -0.376 0.000 1.049 204 T CB 1.297 70.048 68.868 -0.195 0.000 0.947 204 T HN 0.388 nan 8.240 nan 0.000 0.472 205 V N 3.046 122.716 119.914 -0.407 0.000 2.459 205 V HA 0.570 4.688 4.120 -0.005 0.000 0.295 205 V C -0.017 175.957 176.094 -0.200 0.000 1.029 205 V CA -0.786 61.350 62.300 -0.272 0.000 0.874 205 V CB 1.619 33.314 31.823 -0.213 0.000 0.985 205 V HN 0.919 nan 8.190 nan 0.000 0.438 206 E N 3.295 123.406 120.200 -0.148 0.000 2.272 206 E HA 0.686 5.033 4.350 -0.005 0.000 0.269 206 E C -1.319 175.211 176.600 -0.116 0.000 0.877 206 E CA -0.931 55.385 56.400 -0.140 0.000 0.755 206 E CB 2.047 31.681 29.700 -0.110 0.000 1.192 206 E HN 0.518 nan 8.360 nan 0.000 0.422 207 K N 1.380 121.701 120.400 -0.132 0.000 2.397 207 K HA 0.533 4.850 4.320 -0.005 0.000 0.253 207 K C -1.665 174.897 176.600 -0.064 0.000 0.932 207 K CA -0.544 55.683 56.287 -0.100 0.000 0.795 207 K CB 2.259 34.678 32.500 -0.134 0.000 1.159 207 K HN 0.443 nan 8.250 nan 0.000 0.424 208 S N 2.393 118.085 115.700 -0.012 0.000 2.568 208 S HA 0.782 5.249 4.470 -0.005 0.000 0.293 208 S C -1.363 173.289 174.600 0.086 0.000 1.089 208 S CA -0.916 57.313 58.200 0.047 0.000 0.945 208 S CB 0.992 64.214 63.200 0.036 0.000 1.077 208 S HN 0.473 nan 8.310 nan 0.000 0.485 209 L N -0.954 120.369 121.223 0.166 0.000 2.359 209 L HA 0.946 5.283 4.340 -0.005 0.000 0.256 209 L C -0.680 176.320 176.870 0.217 0.000 1.026 209 L CA -0.630 54.315 54.840 0.175 0.000 0.828 209 L CB 1.667 43.848 42.059 0.203 0.000 1.406 209 L HN 0.460 nan 8.230 nan 0.000 0.413 210 S N -0.194 115.605 115.700 0.165 0.000 2.482 210 S HA 0.516 4.983 4.470 -0.005 0.000 0.303 210 S C -0.406 174.257 174.600 0.104 0.000 1.091 210 S CA -0.719 57.558 58.200 0.128 0.000 1.057 210 S CB 1.587 64.827 63.200 0.066 0.000 1.031 210 S HN 0.672 nan 8.310 nan 0.000 0.485 211 R N 2.350 122.856 120.500 0.009 0.000 2.824 211 R HA 0.418 4.755 4.340 -0.005 0.000 0.240 211 R C -0.120 176.145 176.300 -0.059 0.000 1.548 211 R CA 0.345 56.339 56.100 -0.177 0.000 1.119 211 R CB -1.143 28.818 30.300 -0.564 0.000 1.189 211 R HN 0.799 nan 8.270 nan 0.000 0.596 212 A N 0.000 122.840 122.820 0.033 0.000 2.254 212 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 212 A CA 0.000 52.057 52.037 0.034 0.000 0.836 212 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 212 A HN 0.000 nan 8.150 nan 0.000 0.486