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 1o63_1_B DATA FIRST_RESID 2 DATA SEQUENCE LKLAIPKGRL EEKVXTYLKK TGVIFERESS ILREGKDIVC FXVRPFDVPT DATA SEQUENCE YLVHGVADIG FCGTDVLLEK ETSLIQPFFI PTNISRXVLA GPKGRGIPEG DATA SEQUENCE EKRIATKFPN VTQRYcESKG WHcRIIPLKG SVELAPIAGL SDLIVDITET DATA SEQUENCE GRTLKENNLE ILDEIFVIRT HVVVNPVSYR TKREEVVSFL EKLQEVIEHD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.817 176.870 -0.088 0.000 1.165 2 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 2 L CB 0.000 41.971 42.059 -0.147 0.000 0.961 3 K N 2.388 122.760 120.400 -0.047 0.000 2.292 3 K HA 0.758 5.075 4.320 -0.003 0.000 0.257 3 K C -1.520 175.062 176.600 -0.030 0.000 0.940 3 K CA -0.763 55.485 56.287 -0.066 0.000 0.811 3 K CB 2.233 34.790 32.500 0.095 0.000 1.120 3 K HN 0.133 nan 8.250 nan 0.000 0.428 4 L N 1.955 123.124 121.223 -0.090 0.000 2.346 4 L HA 0.512 4.850 4.340 -0.003 0.000 0.276 4 L C -0.458 176.469 176.870 0.094 0.000 1.006 4 L CA -0.581 54.277 54.840 0.029 0.000 0.817 4 L CB 1.767 43.860 42.059 0.057 0.000 1.272 4 L HN 0.760 nan 8.230 nan 0.000 0.421 5 A N 4.926 127.860 122.820 0.190 0.000 2.253 5 A HA 0.715 5.032 4.320 -0.003 0.000 0.316 5 A C -0.569 177.126 177.584 0.184 0.000 1.327 5 A CA -0.393 51.742 52.037 0.165 0.000 0.917 5 A CB -0.175 18.912 19.000 0.144 0.000 1.162 5 A HN 0.451 nan 8.150 nan 0.000 0.535 6 I N 4.466 125.098 120.570 0.103 0.000 2.359 6 I HA 0.332 4.500 4.170 -0.003 0.000 0.294 6 I C -2.265 173.878 176.117 0.044 0.000 0.987 6 I CA -2.837 58.514 61.300 0.085 0.000 1.225 6 I CB 1.396 39.386 38.000 -0.016 0.000 1.366 6 I HN 0.389 nan 8.210 nan 0.000 0.466 7 P HA 0.114 nan 4.420 nan 0.000 0.275 7 P C -0.181 177.133 177.300 0.024 0.000 1.276 7 P CA -0.440 62.694 63.100 0.057 0.000 0.782 7 P CB 0.677 32.433 31.700 0.092 0.000 0.851 8 K N 2.537 122.946 120.400 0.014 0.000 2.414 8 K HA 0.374 4.692 4.320 -0.003 0.000 0.272 8 K C 1.234 177.845 176.600 0.018 0.000 0.993 8 K CA 1.141 57.430 56.287 0.003 0.000 0.964 8 K CB 0.329 32.831 32.500 0.003 0.000 0.925 8 K HN 0.861 nan 8.250 nan 0.000 0.487 9 G N 0.698 109.502 108.800 0.006 0.000 2.460 9 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.207 9 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.207 9 G C 0.828 175.734 174.900 0.010 0.000 1.170 9 G CA 0.696 45.805 45.100 0.015 0.000 1.151 9 G HN 0.612 nan 8.290 nan 0.000 0.575 10 R N -0.403 120.111 120.500 0.022 0.000 2.134 10 R HA 0.116 4.454 4.340 -0.003 0.000 0.248 10 R C 2.623 178.927 176.300 0.007 0.000 1.143 10 R CA 2.827 58.938 56.100 0.019 0.000 0.957 10 R CB -1.309 nan 30.300 nan 0.000 0.867 10 R HN 1.050 nan 8.270 nan 0.000 0.441 11 L N -0.238 120.991 121.223 0.011 0.000 2.667 11 L HA 0.183 4.521 4.340 -0.003 0.000 0.232 11 L C 2.288 179.128 176.870 -0.050 0.000 1.138 11 L CA 0.145 54.981 54.840 -0.008 0.000 0.921 11 L CB 0.277 42.356 42.059 0.034 0.000 1.180 11 L HN 0.556 nan 8.230 nan 0.000 0.487 12 E N 1.695 121.867 120.200 -0.046 0.000 2.035 12 E HA -0.338 4.010 4.350 -0.003 0.000 0.204 12 E C 2.221 178.758 176.600 -0.104 0.000 1.025 12 E CA 2.682 59.038 56.400 -0.073 0.000 0.835 12 E CB 0.225 29.891 29.700 -0.057 0.000 0.764 12 E HN 0.549 nan 8.360 nan 0.000 0.457 13 E N 1.500 121.646 120.200 -0.090 0.000 2.085 13 E HA -0.253 4.095 4.350 -0.003 0.000 0.194 13 E C 1.839 178.347 176.600 -0.153 0.000 0.994 13 E CA 1.656 57.996 56.400 -0.100 0.000 0.801 13 E CB -0.676 nan 29.700 nan 0.000 0.743 13 E HN 0.300 nan 8.360 nan 0.000 0.453 14 K N -0.225 120.064 120.400 -0.185 0.000 2.009 14 K HA -0.061 4.257 4.320 -0.003 0.000 0.210 14 K C 1.340 177.648 176.600 -0.488 0.000 1.049 14 K CA 1.156 57.241 56.287 -0.336 0.000 0.929 14 K CB -0.512 31.836 32.500 -0.253 0.000 0.714 14 K HN 0.324 nan 8.250 nan 0.000 0.440 18 Y N 2.725 123.042 120.300 0.029 0.000 2.114 18 Y HA 0.008 4.556 4.550 -0.003 0.000 0.282 18 Y C 2.340 178.286 175.900 0.076 0.000 1.165 18 Y CA 0.696 58.824 58.100 0.047 0.000 1.148 18 Y CB -1.044 37.450 38.460 0.056 0.000 0.972 18 Y HN 0.243 nan 8.280 nan 0.000 0.504 19 L N -0.456 120.938 121.223 0.286 0.000 1.989 19 L HA -0.276 4.062 4.340 -0.003 0.000 0.211 19 L C 2.537 179.518 176.870 0.185 0.000 1.071 19 L CA 1.489 56.503 54.840 0.290 0.000 0.749 19 L CB -0.602 41.635 42.059 0.297 0.000 0.890 19 L HN 0.065 nan 8.230 nan 0.000 0.431 20 K N 0.756 121.247 120.400 0.151 0.000 2.074 20 K HA -0.191 4.127 4.320 -0.003 0.000 0.209 20 K C 2.012 178.653 176.600 0.069 0.000 1.048 20 K CA 1.551 57.891 56.287 0.087 0.000 0.926 20 K CB -0.333 32.226 32.500 0.099 0.000 0.713 20 K HN 0.371 nan 8.250 nan 0.000 0.444 21 K N 0.267 120.725 120.400 0.097 0.000 2.211 21 K HA -0.080 4.238 4.320 -0.003 0.000 0.203 21 K C 1.949 178.569 176.600 0.034 0.000 1.050 21 K CA 1.564 57.891 56.287 0.068 0.000 0.945 21 K CB -0.223 32.339 32.500 0.102 0.000 0.732 21 K HN 0.353 nan 8.250 nan 0.000 0.451 22 T N -2.298 112.287 114.554 0.051 0.000 3.035 22 T HA 0.039 4.387 4.350 -0.003 0.000 0.268 22 T C 1.201 175.914 174.700 0.021 0.000 1.109 22 T CA 0.696 62.803 62.100 0.012 0.000 1.119 22 T CB 0.031 68.906 68.868 0.012 0.000 0.900 22 T HN 0.320 nan 8.240 nan 0.000 0.503 23 G N 0.143 108.955 108.800 0.021 0.000 2.309 23 G HA2 -0.046 3.912 3.960 -0.003 0.000 0.183 23 G HA3 -0.046 3.912 3.960 -0.003 0.000 0.183 23 G C -0.236 174.644 174.900 -0.034 0.000 1.063 23 G CA -0.207 44.890 45.100 -0.006 0.000 0.768 23 G HN 0.792 nan 8.290 nan 0.000 0.490 24 V N 0.584 120.457 119.914 -0.069 0.000 2.532 24 V HA 0.853 4.971 4.120 -0.003 0.000 0.295 24 V C 0.222 176.105 176.094 -0.352 0.000 1.041 24 V CA -0.892 61.278 62.300 -0.217 0.000 0.926 24 V CB 1.484 33.137 31.823 -0.284 0.000 0.992 24 V HN 0.342 nan 8.190 nan 0.000 0.457 25 I N 6.325 126.645 120.570 -0.418 0.000 2.466 25 I HA 0.452 4.620 4.170 -0.003 0.000 0.289 25 I C -1.073 174.784 176.117 -0.433 0.000 1.026 25 I CA -0.233 60.862 61.300 -0.342 0.000 1.078 25 I CB 1.832 39.747 38.000 -0.141 0.000 1.249 25 I HN 0.437 nan 8.210 nan 0.000 0.429 26 F N 2.723 122.671 119.950 -0.004 0.000 2.421 26 F HA 0.479 5.004 4.527 -0.003 0.000 0.337 26 F C 1.351 177.146 175.800 -0.008 0.000 1.105 26 F CA -0.312 57.681 58.000 -0.012 0.000 1.049 26 F CB 1.432 40.421 39.000 -0.017 0.000 1.139 26 F HN 0.670 nan 8.300 nan 0.000 0.479 27 E N 2.537 122.838 120.200 0.169 0.000 2.216 27 E HA 0.136 4.484 4.350 -0.003 0.000 0.192 27 E C 0.615 177.267 176.600 0.087 0.000 0.973 27 E CA 0.437 56.894 56.400 0.095 0.000 0.851 27 E CB 0.294 nan 29.700 nan 0.000 0.804 27 E HN 0.592 nan 8.360 nan 0.000 0.477 28 R N -0.440 120.117 120.500 0.095 0.000 2.626 28 R HA 0.463 4.801 4.340 -0.003 0.000 0.274 28 R C -1.638 174.669 176.300 0.012 0.000 1.031 28 R CA -0.333 55.796 56.100 0.048 0.000 0.898 28 R CB 1.676 31.997 30.300 0.035 0.000 1.222 28 R HN 0.232 nan 8.270 nan 0.000 0.455 29 E N 1.452 121.637 120.200 -0.025 0.000 2.314 29 E HA 0.386 4.734 4.350 -0.003 0.000 0.272 29 E C -1.241 175.323 176.600 -0.061 0.000 0.884 29 E CA -0.842 55.505 56.400 -0.089 0.000 0.753 29 E CB 2.414 32.029 29.700 -0.143 0.000 1.213 29 E HN 0.724 nan 8.360 nan 0.000 0.432 30 S N 0.024 115.683 115.700 -0.069 0.000 2.851 30 S HA 0.306 4.774 4.470 -0.003 0.000 0.313 30 S C 0.793 175.361 174.600 -0.052 0.000 1.163 30 S CA -0.402 57.773 58.200 -0.042 0.000 0.850 30 S CB 1.351 64.542 63.200 -0.016 0.000 1.245 30 S HN 0.370 nan 8.310 nan 0.000 0.558 31 S N -0.303 115.377 115.700 -0.032 0.000 2.423 31 S HA 0.010 4.477 4.470 -0.003 0.000 0.231 31 S C 1.441 176.024 174.600 -0.029 0.000 1.014 31 S CA 1.216 59.397 58.200 -0.032 0.000 0.965 31 S CB -1.022 62.168 63.200 -0.018 0.000 0.785 31 S HN 0.750 nan 8.310 nan 0.000 0.495 32 I N -2.106 118.457 120.570 -0.012 0.000 4.227 32 I HA 0.529 4.697 4.170 -0.003 0.000 0.334 32 I C -0.498 175.639 176.117 0.032 0.000 1.341 32 I CA -0.539 60.766 61.300 0.009 0.000 1.123 32 I CB 0.636 38.655 38.000 0.032 0.000 1.097 32 I HN 0.175 nan 8.210 nan 0.000 0.399 33 L N 1.743 122.967 121.223 0.001 0.000 2.513 33 L HA 0.597 4.935 4.340 -0.003 0.000 0.261 33 L C -1.474 175.340 176.870 -0.094 0.000 0.945 33 L CA -0.292 54.547 54.840 -0.002 0.000 0.848 33 L CB 2.214 44.322 42.059 0.082 0.000 1.334 33 L HN 0.118 nan 8.230 nan 0.000 0.407 34 R N 3.438 123.834 120.500 -0.174 0.000 2.483 34 R HA 0.615 4.953 4.340 -0.003 0.000 0.303 34 R C -1.331 174.935 176.300 -0.056 0.000 0.987 34 R CA -0.680 55.261 56.100 -0.265 0.000 0.881 34 R CB 1.959 31.814 30.300 -0.743 0.000 1.177 34 R HN 0.638 nan 8.270 nan 0.000 0.451 35 E N 0.741 120.995 120.200 0.090 0.000 2.277 35 E HA 0.788 5.136 4.350 -0.003 0.000 0.266 35 E C -0.113 176.635 176.600 0.247 0.000 0.901 35 E CA -1.032 55.462 56.400 0.156 0.000 0.782 35 E CB 2.306 32.043 29.700 0.061 0.000 1.228 35 E HN 0.599 nan 8.360 nan 0.000 0.424 36 G N -0.518 108.366 108.800 0.139 0.000 2.634 36 G HA2 0.534 4.492 3.960 -0.003 0.000 0.309 36 G HA3 0.534 4.492 3.960 -0.003 0.000 0.309 36 G C -1.271 173.619 174.900 -0.016 0.000 1.299 36 G CA -0.574 44.548 45.100 0.037 0.000 0.798 36 G HN 0.517 nan 8.290 nan 0.000 0.490 37 K N 0.331 120.702 120.400 -0.047 0.000 2.402 37 K HA 0.476 4.794 4.320 -0.003 0.000 0.285 37 K C 0.605 177.176 176.600 -0.048 0.000 1.054 37 K CA 0.798 57.062 56.287 -0.038 0.000 1.001 37 K CB -0.595 nan 32.500 nan 0.000 0.946 37 K HN 0.802 nan 8.250 nan 0.000 0.473 38 D N -1.101 119.280 120.400 -0.031 0.000 3.046 38 D HA -0.166 4.472 4.640 -0.003 0.000 0.210 38 D C -0.069 176.198 176.300 -0.055 0.000 1.124 38 D CA 1.701 55.681 54.000 -0.033 0.000 0.986 38 D CB -1.360 39.425 40.800 -0.027 0.000 1.118 38 D HN 0.769 nan 8.370 nan 0.000 0.416 39 I N 0.078 120.611 120.570 -0.062 0.000 2.607 39 I HA 0.377 4.545 4.170 -0.003 0.000 0.290 39 I C -1.306 174.793 176.117 -0.030 0.000 1.129 39 I CA -0.786 60.469 61.300 -0.076 0.000 1.042 39 I CB 2.007 39.940 38.000 -0.112 0.000 1.242 39 I HN -0.263 nan 8.210 nan 0.000 0.421 40 V N 6.467 126.321 119.914 -0.099 0.000 2.577 40 V HA 0.405 4.523 4.120 -0.003 0.000 0.303 40 V C -0.783 175.094 176.094 -0.363 0.000 1.042 40 V CA -0.571 61.603 62.300 -0.209 0.000 0.872 40 V CB 1.565 33.191 31.823 -0.328 0.000 0.998 40 V HN 0.788 nan 8.190 nan 0.000 0.423 41 C N 5.434 124.554 119.300 -0.300 0.000 2.281 41 C HA 0.685 5.143 4.460 -0.003 0.000 0.323 41 C C 0.186 174.960 174.990 -0.361 0.000 1.270 41 C CA -0.850 57.989 59.018 -0.298 0.000 1.559 41 C CB -0.439 27.227 27.740 -0.125 0.000 2.239 41 C HN 0.729 nan 8.230 nan 0.000 0.488 45 R N 1.347 121.866 120.500 0.032 0.000 2.623 45 R HA 0.341 4.679 4.340 -0.003 0.000 0.271 45 R C -1.901 174.469 176.300 0.117 0.000 1.043 45 R CA -1.984 54.168 56.100 0.086 0.000 1.083 45 R CB -0.245 30.122 30.300 0.112 0.000 0.974 45 R HN 0.612 nan 8.270 nan 0.000 0.436 46 P HA -0.163 nan 4.420 nan 0.000 0.216 46 P C 0.949 178.311 177.300 0.103 0.000 1.154 46 P CA 1.385 64.558 63.100 0.121 0.000 0.865 46 P CB -0.049 31.740 31.700 0.148 0.000 0.789 47 F N -0.399 119.599 119.950 0.080 0.000 2.451 47 F HA -0.105 4.421 4.527 -0.002 0.000 0.299 47 F C 1.632 177.487 175.800 0.093 0.000 1.101 47 F CA 1.326 59.378 58.000 0.085 0.000 1.436 47 F CB -0.559 38.486 39.000 0.075 0.000 1.074 47 F HN -0.073 nan 8.300 nan 0.000 0.553 48 D N -0.859 119.680 120.400 0.232 0.000 2.349 48 D HA -0.026 4.612 4.640 -0.003 0.000 0.215 48 D C 2.448 178.884 176.300 0.226 0.000 1.016 48 D CA 0.425 54.564 54.000 0.233 0.000 0.870 48 D CB -0.147 40.799 40.800 0.245 0.000 0.917 48 D HN 0.083 nan 8.370 nan 0.000 0.524 49 V N 2.006 121.996 119.914 0.126 0.000 2.231 49 V HA -0.219 3.899 4.120 -0.003 0.000 0.248 49 V C -0.539 175.641 176.094 0.145 0.000 1.054 49 V CA 1.944 64.311 62.300 0.111 0.000 1.015 49 V CB -1.445 30.420 31.823 0.069 0.000 0.638 49 V HN 0.169 nan 8.190 nan 0.000 0.444 50 P HA -0.165 nan 4.420 nan 0.000 0.216 50 P C 1.957 179.337 177.300 0.133 0.000 1.150 50 P CA 2.247 65.392 63.100 0.075 0.000 0.837 50 P CB -0.295 31.416 31.700 0.018 0.000 0.786 51 T N -3.625 111.041 114.554 0.186 0.000 2.915 51 T HA -0.186 4.162 4.350 -0.003 0.000 0.269 51 T C 1.672 176.506 174.700 0.223 0.000 1.071 51 T CA 1.024 63.257 62.100 0.221 0.000 1.132 51 T CB -1.086 67.892 68.868 0.183 0.000 0.878 51 T HN -0.017 nan 8.240 nan 0.000 0.479 52 Y N 0.918 121.271 120.300 0.088 0.000 2.373 52 Y HA 0.299 4.846 4.550 -0.004 0.000 0.293 52 Y C 2.195 178.151 175.900 0.094 0.000 1.129 52 Y CA 0.633 58.771 58.100 0.063 0.000 1.226 52 Y CB -0.161 38.329 38.460 0.049 0.000 1.000 52 Y HN 0.221 nan 8.280 nan 0.000 0.549 53 L N -2.039 119.317 121.223 0.221 0.000 2.102 53 L HA -0.131 4.207 4.340 -0.003 0.000 0.202 53 L C 2.282 179.199 176.870 0.078 0.000 1.076 53 L CA 0.418 55.339 54.840 0.134 0.000 0.761 53 L CB -0.897 41.214 42.059 0.087 0.000 0.921 53 L HN -0.078 nan 8.230 nan 0.000 0.444 54 V N -0.134 119.816 119.914 0.060 0.000 2.250 54 V HA -0.372 3.745 4.120 -0.003 0.000 0.250 54 V C 2.141 178.167 176.094 -0.113 0.000 1.060 54 V CA 2.170 64.450 62.300 -0.034 0.000 1.030 54 V CB -0.809 30.984 31.823 -0.049 0.000 0.643 54 V HN 0.487 nan 8.190 nan 0.000 0.445 55 H N -0.267 118.786 119.070 -0.028 0.000 2.556 55 H HA 0.287 4.841 4.556 -0.003 0.000 0.268 55 H C 1.694 177.000 175.328 -0.038 0.000 0.996 55 H CA 0.731 56.745 56.048 -0.056 0.000 1.157 55 H CB -0.296 29.391 29.762 -0.125 0.000 1.355 55 H HN 0.556 nan 8.280 nan 0.000 0.597 56 G N 0.426 109.266 108.800 0.066 0.000 2.153 56 G HA2 -0.343 3.615 3.960 -0.003 0.000 0.252 56 G HA3 -0.343 3.615 3.960 -0.003 0.000 0.252 56 G C 1.305 176.256 174.900 0.085 0.000 0.994 56 G CA 0.737 45.875 45.100 0.064 0.000 0.698 56 G HN 0.525 nan 8.290 nan 0.000 0.521 57 V N -3.522 116.449 119.914 0.095 0.000 2.878 57 V HA 0.724 4.842 4.120 -0.003 0.000 0.250 57 V C 1.253 177.517 176.094 0.282 0.000 1.075 57 V CA 1.528 63.896 62.300 0.113 0.000 1.096 57 V CB 0.065 31.855 31.823 -0.055 0.000 0.724 57 V HN 1.751 nan 8.190 nan 0.000 0.467 58 A N 0.006 122.998 122.820 0.286 0.000 2.356 58 A HA 0.655 4.973 4.320 -0.003 0.000 0.323 58 A C 0.343 178.030 177.584 0.171 0.000 1.119 58 A CA -0.123 52.102 52.037 0.313 0.000 0.790 58 A CB 1.377 20.603 19.000 0.377 0.000 1.273 58 A HN 0.231 nan 8.150 nan 0.000 0.452 59 D N 0.150 120.621 120.400 0.118 0.000 2.338 59 D HA 0.200 4.838 4.640 -0.003 0.000 0.224 59 D C 0.088 176.413 176.300 0.043 0.000 0.967 59 D CA 1.334 55.376 54.000 0.070 0.000 0.896 59 D CB 0.389 41.215 40.800 0.043 0.000 1.028 59 D HN 0.510 nan 8.370 nan 0.000 0.493 60 I N 0.031 120.614 120.570 0.022 0.000 2.647 60 I HA 0.517 4.685 4.170 -0.003 0.000 0.295 60 I C 0.091 176.199 176.117 -0.015 0.000 1.078 60 I CA -0.779 60.501 61.300 -0.034 0.000 1.048 60 I CB 2.693 40.656 38.000 -0.062 0.000 1.239 60 I HN -0.152 nan 8.210 nan 0.000 0.421 61 G N 3.508 112.240 108.800 -0.114 0.000 2.725 61 G HA2 0.797 4.754 3.960 -0.003 0.000 0.288 61 G HA3 0.797 4.754 3.960 -0.003 0.000 0.288 61 G C -1.892 172.832 174.900 -0.293 0.000 1.399 61 G CA -0.425 44.658 45.100 -0.029 0.000 0.859 61 G HN 0.268 nan 8.290 nan 0.000 0.479 62 F N 0.198 120.191 119.950 0.071 0.000 2.518 62 F HA 0.666 5.190 4.527 -0.004 0.000 0.323 62 F C 0.490 176.325 175.800 0.059 0.000 1.129 62 F CA -0.840 57.213 58.000 0.089 0.000 0.920 62 F CB 2.020 41.094 39.000 0.123 0.000 1.160 62 F HN 0.766 nan 8.300 nan 0.000 0.440 63 C N 0.261 119.666 119.300 0.176 0.000 3.303 63 C HA 0.862 5.320 4.460 -0.003 0.000 0.340 63 C C 0.146 175.156 174.990 0.034 0.000 1.274 63 C CA -1.028 58.039 59.018 0.083 0.000 1.234 63 C CB 0.992 28.725 27.740 -0.012 0.000 1.532 63 C HN 1.197 nan 8.230 nan 0.000 0.483 64 G N 1.113 109.910 108.800 -0.004 0.000 2.606 64 G HA2 0.453 4.411 3.960 -0.003 0.000 0.252 64 G HA3 0.453 4.411 3.960 -0.003 0.000 0.252 64 G C 0.739 175.521 174.900 -0.197 0.000 1.206 64 G CA 0.524 45.611 45.100 -0.021 0.000 0.861 64 G HN 1.148 nan 8.290 nan 0.000 0.561 65 T N 0.743 115.174 114.554 -0.206 0.000 2.737 65 T HA -0.198 4.150 4.350 -0.003 0.000 0.269 65 T C 2.142 176.680 174.700 -0.271 0.000 1.040 65 T CA 1.925 63.793 62.100 -0.386 0.000 1.142 65 T CB -0.266 68.484 68.868 -0.198 0.000 0.861 65 T HN 0.796 nan 8.240 nan 0.000 0.456 66 D N 1.547 121.921 120.400 -0.043 0.000 2.104 66 D HA -0.110 4.528 4.640 -0.003 0.000 0.194 66 D C 2.145 178.393 176.300 -0.088 0.000 0.994 66 D CA 0.981 54.980 54.000 -0.001 0.000 0.830 66 D CB -0.913 39.850 40.800 -0.062 0.000 0.959 66 D HN 0.326 nan 8.370 nan 0.000 0.452 67 V N 1.302 121.033 119.914 -0.305 0.000 2.295 67 V HA -0.232 3.886 4.120 -0.003 0.000 0.246 67 V C 2.910 178.793 176.094 -0.351 0.000 1.049 67 V CA 1.358 63.258 62.300 -0.667 0.000 1.024 67 V CB -0.602 30.783 31.823 -0.729 0.000 0.648 67 V HN 0.210 nan 8.190 nan 0.000 0.447 68 L N -0.852 120.185 121.223 -0.309 0.000 2.083 68 L HA -0.169 4.169 4.340 -0.003 0.000 0.209 68 L C 2.321 179.067 176.870 -0.208 0.000 1.083 68 L CA 1.431 56.113 54.840 -0.263 0.000 0.752 68 L CB -0.480 41.364 42.059 -0.360 0.000 0.899 68 L HN 0.316 nan 8.230 nan 0.000 0.433 69 L N -0.731 120.352 121.223 -0.233 0.000 2.270 69 L HA -0.105 4.233 4.340 -0.003 0.000 0.210 69 L C 2.469 179.330 176.870 -0.015 0.000 1.104 69 L CA 0.402 55.132 54.840 -0.184 0.000 0.804 69 L CB -0.211 41.623 42.059 -0.376 0.000 0.937 69 L HN 0.204 nan 8.230 nan 0.000 0.450 70 E N 1.713 121.960 120.200 0.079 0.000 2.158 70 E HA -0.087 4.261 4.350 -0.003 0.000 0.191 70 E C 1.039 177.741 176.600 0.171 0.000 0.982 70 E CA 1.065 57.604 56.400 0.231 0.000 0.823 70 E CB 0.156 30.167 29.700 0.519 0.000 0.766 70 E HN 0.177 nan 8.360 nan 0.000 0.468 71 K N 0.569 121.026 120.400 0.095 0.000 2.499 71 K HA 0.596 4.914 4.320 -0.003 0.000 0.215 71 K C -0.305 176.301 176.600 0.011 0.000 1.041 71 K CA 0.193 56.525 56.287 0.075 0.000 1.031 71 K CB -0.538 nan 32.500 nan 0.000 1.479 71 K HN 0.313 nan 8.250 nan 0.000 0.518 72 E N 1.034 121.238 120.200 0.007 0.000 3.072 72 E HA 0.059 4.407 4.350 -0.003 0.000 0.241 72 E C 1.117 177.703 176.600 -0.022 0.000 0.962 72 E CA 0.854 57.243 56.400 -0.018 0.000 0.955 72 E CB -1.010 nan 29.700 nan 0.000 0.899 72 E HN 0.886 nan 8.360 nan 0.000 0.547 73 T N -1.284 113.245 114.554 -0.043 0.000 2.988 73 T HA 0.188 4.536 4.350 -0.003 0.000 0.240 73 T C 1.448 176.123 174.700 -0.041 0.000 1.014 73 T CA 1.177 63.252 62.100 -0.042 0.000 1.155 73 T CB -0.195 68.638 68.868 -0.060 0.000 0.872 73 T HN 2.099 nan 8.240 nan 0.000 0.440 74 S N 0.750 116.421 115.700 -0.049 0.000 3.858 74 S HA -0.110 4.358 4.470 -0.003 0.000 0.356 74 S C -0.210 174.360 174.600 -0.051 0.000 1.013 74 S CA -0.047 58.126 58.200 -0.046 0.000 1.083 74 S CB -2.783 60.396 63.200 -0.036 0.000 0.883 74 S HN 0.592 nan 8.310 nan 0.000 0.475 75 L N 0.863 122.048 121.223 -0.063 0.000 2.352 75 L HA 0.675 5.013 4.340 -0.003 0.000 0.269 75 L C 1.045 177.858 176.870 -0.096 0.000 1.034 75 L CA -1.341 53.457 54.840 -0.070 0.000 0.806 75 L CB 1.175 43.192 42.059 -0.070 0.000 1.244 75 L HN 0.422 nan 8.230 nan 0.000 0.447 76 I N 1.836 122.329 120.570 -0.128 0.000 2.496 76 I HA 0.038 4.206 4.170 -0.003 0.000 0.285 76 I C 0.055 176.062 176.117 -0.184 0.000 1.080 76 I CA 0.126 61.309 61.300 -0.196 0.000 1.404 76 I CB 0.453 38.247 38.000 -0.342 0.000 1.403 76 I HN 0.528 nan 8.210 nan 0.000 0.539 77 Q N 8.144 127.851 119.800 -0.155 0.000 2.571 77 Q HA 0.237 4.575 4.340 -0.003 0.000 0.243 77 Q C -1.649 174.260 176.000 -0.151 0.000 1.055 77 Q CA -1.620 54.112 55.803 -0.118 0.000 0.815 77 Q CB 1.405 30.136 28.738 -0.012 0.000 1.151 77 Q HN 0.507 nan 8.270 nan 0.000 0.519 78 P HA -0.107 nan 4.420 nan 0.000 0.215 78 P C -0.026 177.208 177.300 -0.111 0.000 1.157 78 P CA 1.343 64.289 63.100 -0.255 0.000 0.863 78 P CB 0.168 31.605 31.700 -0.438 0.000 0.787 79 F N -2.734 117.184 119.950 -0.053 0.000 3.194 79 F HA 0.586 5.111 4.527 -0.003 0.000 0.327 79 F C -1.259 174.518 175.800 -0.039 0.000 1.141 79 F CA -1.966 55.968 58.000 -0.110 0.000 0.862 79 F CB 0.057 38.935 39.000 -0.204 0.000 1.447 79 F HN -0.119 nan 8.300 nan 0.000 0.479 80 F N -0.507 119.530 119.950 0.144 0.000 2.650 80 F HA 0.854 5.379 4.527 -0.003 0.000 0.320 80 F C -1.240 174.643 175.800 0.138 0.000 1.091 80 F CA -1.875 56.122 58.000 -0.004 0.000 0.962 80 F CB 1.128 39.895 39.000 -0.389 0.000 1.363 80 F HN 0.465 nan 8.300 nan 0.000 0.482 81 I N 2.361 123.168 120.570 0.395 0.000 2.395 81 I HA 0.232 4.400 4.170 -0.003 0.000 0.289 81 I C -1.645 174.675 176.117 0.337 0.000 1.023 81 I CA -1.694 59.782 61.300 0.294 0.000 1.350 81 I CB 1.296 39.520 38.000 0.372 0.000 1.409 81 I HN 0.469 nan 8.210 nan 0.000 0.507 82 P HA -0.123 nan 4.420 nan 0.000 0.217 82 P C 0.736 178.165 177.300 0.216 0.000 1.150 82 P CA 0.864 64.086 63.100 0.204 0.000 0.832 82 P CB -0.017 31.722 31.700 0.064 0.000 0.787 83 T N 1.493 116.154 114.554 0.179 0.000 2.822 83 T HA -0.030 4.318 4.350 -0.003 0.000 0.288 83 T C 0.284 175.062 174.700 0.131 0.000 0.991 83 T CA -0.179 62.003 62.100 0.138 0.000 1.176 83 T CB -0.902 68.040 68.868 0.124 0.000 0.951 83 T HN -0.088 nan 8.240 nan 0.000 0.526 84 N N 6.003 124.763 118.700 0.100 0.000 2.421 84 N HA 0.144 4.882 4.740 -0.003 0.000 0.260 84 N C 1.428 176.977 175.510 0.065 0.000 1.173 84 N CA -0.325 52.773 53.050 0.079 0.000 0.960 84 N CB 0.352 38.875 38.487 0.061 0.000 1.273 84 N HN 0.712 nan 8.380 nan 0.000 0.497 85 I N -1.114 119.499 120.570 0.071 0.000 2.480 85 I HA 0.043 4.211 4.170 -0.003 0.000 0.251 85 I C 0.448 176.590 176.117 0.041 0.000 1.124 85 I CA 0.426 61.762 61.300 0.060 0.000 1.444 85 I CB -0.067 37.977 38.000 0.074 0.000 1.098 85 I HN 0.346 nan 8.210 nan 0.000 0.428 86 S N -0.084 115.636 115.700 0.033 0.000 2.683 86 S HA 0.627 5.095 4.470 -0.003 0.000 0.269 86 S C -0.622 173.966 174.600 -0.020 0.000 1.165 86 S CA -1.082 57.122 58.200 0.007 0.000 0.840 86 S CB 2.402 65.608 63.200 0.010 0.000 1.169 86 S HN 0.384 nan 8.310 nan 0.000 0.490 90 L N 2.637 123.724 121.223 -0.227 0.000 2.289 90 L HA 1.005 5.343 4.340 -0.003 0.000 0.285 90 L C 0.218 177.069 176.870 -0.032 0.000 1.049 90 L CA 0.711 55.469 54.840 -0.136 0.000 0.804 90 L CB 0.817 42.808 42.059 -0.113 0.000 1.195 90 L HN 1.587 nan 8.230 nan 0.000 0.428 91 A N 3.119 125.939 122.820 0.001 0.000 2.527 91 A HA 0.987 5.305 4.320 -0.003 0.000 0.293 91 A C -0.537 177.064 177.584 0.028 0.000 1.117 91 A CA -0.036 52.009 52.037 0.013 0.000 0.723 91 A CB 1.633 20.632 19.000 -0.002 0.000 1.313 91 A HN 1.036 nan 8.150 nan 0.000 0.411 92 G N -0.573 108.241 108.800 0.023 0.000 2.623 92 G HA2 0.639 4.597 3.960 -0.003 0.000 0.290 92 G HA3 0.639 4.597 3.960 -0.003 0.000 0.290 92 G C -3.492 171.415 174.900 0.012 0.000 1.437 92 G CA -1.210 43.902 45.100 0.019 0.000 0.798 92 G HN 0.458 nan 8.290 nan 0.000 0.488 93 P HA 0.107 nan 4.420 nan 0.000 0.261 93 P C -0.094 177.209 177.300 0.005 0.000 1.183 93 P CA 0.197 63.300 63.100 0.004 0.000 0.761 93 P CB 0.325 32.025 31.700 0.001 0.000 0.785 94 K N 2.733 123.136 120.400 0.005 0.000 2.543 94 K HA 0.065 4.383 4.320 -0.003 0.000 0.279 94 K C 1.570 178.173 176.600 0.005 0.000 1.001 94 K CA 1.234 57.525 56.287 0.006 0.000 1.088 94 K CB -0.570 31.933 32.500 0.005 0.000 0.863 94 K HN 0.821 nan 8.250 nan 0.000 0.488 95 G N 1.102 109.906 108.800 0.006 0.000 2.257 95 G HA2 -0.445 3.513 3.960 -0.003 0.000 0.267 95 G HA3 -0.445 3.513 3.960 -0.003 0.000 0.267 95 G C 1.188 176.088 174.900 0.001 0.000 0.984 95 G CA 0.820 45.923 45.100 0.005 0.000 0.626 95 G HN 0.729 nan 8.290 nan 0.000 0.540 96 R N 0.356 120.855 120.500 -0.001 0.000 2.235 96 R HA 0.529 4.867 4.340 -0.003 0.000 0.213 96 R C 3.127 179.421 176.300 -0.011 0.000 1.059 96 R CA 1.879 57.975 56.100 -0.007 0.000 0.997 96 R CB -1.093 nan 30.300 nan 0.000 0.884 96 R HN 2.587 nan 8.270 nan 0.000 0.462 97 G N -0.264 108.536 108.800 -0.002 0.000 2.583 97 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.292 97 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.292 97 G C 0.075 174.966 174.900 -0.014 0.000 1.203 97 G CA 0.398 45.499 45.100 0.001 0.000 0.987 97 G HN 0.759 nan 8.290 nan 0.000 0.554 98 I N 2.443 122.987 120.570 -0.043 0.000 2.439 98 I HA 0.366 4.534 4.170 -0.003 0.000 0.283 98 I C -2.078 173.942 176.117 -0.162 0.000 1.023 98 I CA -1.712 59.517 61.300 -0.118 0.000 1.100 98 I CB 2.183 40.094 38.000 -0.148 0.000 1.238 98 I HN 0.275 nan 8.210 nan 0.000 0.445 99 P HA 0.011 nan 4.420 nan 0.000 0.263 99 P C -0.095 177.101 177.300 -0.174 0.000 1.175 99 P CA 0.083 63.102 63.100 -0.136 0.000 0.761 99 P CB 0.553 32.183 31.700 -0.117 0.000 0.794 100 E N 0.914 121.044 120.200 -0.117 0.000 2.409 100 E HA 0.268 4.616 4.350 -0.003 0.000 0.257 100 E C 1.089 177.625 176.600 -0.106 0.000 1.150 100 E CA 0.900 57.236 56.400 -0.108 0.000 0.942 100 E CB 0.240 29.903 29.700 -0.062 0.000 0.979 100 E HN 0.703 nan 8.360 nan 0.000 0.447 101 G N 2.097 110.846 108.800 -0.084 0.000 2.552 101 G HA2 -0.358 3.600 3.960 -0.003 0.000 0.265 101 G HA3 -0.358 3.600 3.960 -0.003 0.000 0.265 101 G C -0.161 174.712 174.900 -0.045 0.000 1.234 101 G CA 0.304 45.382 45.100 -0.038 0.000 0.944 101 G HN 0.677 nan 8.290 nan 0.000 0.568 102 E N 0.859 121.058 120.200 -0.003 0.000 2.351 102 E HA 0.362 4.710 4.350 -0.003 0.000 0.266 102 E C -0.093 176.492 176.600 -0.023 0.000 1.031 102 E CA 0.016 56.432 56.400 0.028 0.000 0.911 102 E CB 0.137 29.855 29.700 0.029 0.000 0.986 102 E HN 0.334 nan 8.360 nan 0.000 0.446 103 K N 3.737 124.120 120.400 -0.028 0.000 2.227 103 K HA 0.262 4.580 4.320 -0.003 0.000 0.280 103 K C -0.542 176.073 176.600 0.025 0.000 1.041 103 K CA -0.253 56.005 56.287 -0.048 0.000 0.905 103 K CB 1.098 33.530 32.500 -0.113 0.000 1.068 103 K HN 0.342 nan 8.250 nan 0.000 0.470 104 R N 3.250 123.758 120.500 0.013 0.000 2.202 104 R HA 0.373 4.711 4.340 -0.003 0.000 0.334 104 R C -0.310 176.017 176.300 0.045 0.000 1.036 104 R CA -0.173 55.945 56.100 0.031 0.000 0.878 104 R CB 0.340 30.649 30.300 0.015 0.000 1.067 104 R HN 0.513 nan 8.270 nan 0.000 0.457 105 I N 2.218 122.831 120.570 0.071 0.000 2.418 105 I HA 0.390 4.558 4.170 -0.003 0.000 0.287 105 I C -0.055 176.101 176.117 0.066 0.000 1.008 105 I CA -0.909 60.442 61.300 0.085 0.000 1.104 105 I CB 2.029 40.114 38.000 0.142 0.000 1.264 105 I HN 0.575 nan 8.210 nan 0.000 0.438 106 A N 4.294 127.143 122.820 0.048 0.000 2.306 106 A HA 0.845 5.163 4.320 -0.003 0.000 0.314 106 A C -0.170 177.434 177.584 0.034 0.000 1.164 106 A CA -0.315 51.740 52.037 0.029 0.000 0.822 106 A CB 1.445 20.453 19.000 0.013 0.000 1.130 106 A HN 0.705 nan 8.150 nan 0.000 0.496 107 T N 0.282 114.844 114.554 0.013 0.000 2.786 107 T HA 0.375 4.723 4.350 -0.003 0.000 0.316 107 T C 0.008 174.648 174.700 -0.101 0.000 1.503 107 T CA -0.485 61.625 62.100 0.018 0.000 1.019 107 T CB 1.196 70.124 68.868 0.100 0.000 1.415 107 T HN 0.560 nan 8.240 nan 0.000 0.496 108 K N 0.769 121.007 120.400 -0.270 0.000 2.374 108 K HA 0.299 4.617 4.320 -0.003 0.000 0.196 108 K C -0.577 175.529 176.600 -0.823 0.000 1.023 108 K CA 0.339 56.255 56.287 -0.619 0.000 1.103 108 K CB 0.234 32.169 32.500 -0.941 0.000 0.848 108 K HN 0.416 nan 8.250 nan 0.000 0.528 109 F N 0.812 120.774 119.950 0.020 0.000 2.531 109 F HA 0.255 4.781 4.527 -0.002 0.000 0.333 109 F C -1.919 173.925 175.800 0.073 0.000 1.292 109 F CA -2.415 55.629 58.000 0.073 0.000 1.184 109 F CB 1.243 40.309 39.000 0.111 0.000 1.426 109 F HN -0.130 nan 8.300 nan 0.000 0.559 110 P HA -0.107 nan 4.420 nan 0.000 0.219 110 P C 0.933 178.319 177.300 0.143 0.000 1.150 110 P CA 1.352 64.524 63.100 0.120 0.000 0.814 110 P CB 0.490 32.227 31.700 0.062 0.000 0.787 111 N N -0.036 118.759 118.700 0.159 0.000 2.135 111 N HA -0.074 4.664 4.740 -0.003 0.000 0.186 111 N C 1.982 177.589 175.510 0.161 0.000 1.027 111 N CA 0.806 53.941 53.050 0.141 0.000 0.849 111 N CB -1.240 37.324 38.487 0.128 0.000 1.002 111 N HN -0.014 nan 8.380 nan 0.000 0.425 112 V N 1.493 121.536 119.914 0.214 0.000 2.332 112 V HA -0.225 3.893 4.120 -0.003 0.000 0.248 112 V C 2.205 178.428 176.094 0.215 0.000 1.055 112 V CA 1.856 64.290 62.300 0.224 0.000 1.038 112 V CB -0.902 31.085 31.823 0.272 0.000 0.651 112 V HN 0.366 nan 8.190 nan 0.000 0.450 113 T N -0.932 113.748 114.554 0.211 0.000 2.777 113 T HA -0.248 4.100 4.350 -0.003 0.000 0.266 113 T C 1.916 176.749 174.700 0.222 0.000 1.040 113 T CA 1.756 63.988 62.100 0.220 0.000 1.141 113 T CB -0.227 68.755 68.868 0.191 0.000 0.868 113 T HN 0.444 nan 8.240 nan 0.000 0.444 114 Q N 1.289 121.187 119.800 0.165 0.000 2.084 114 Q HA -0.031 4.307 4.340 -0.003 0.000 0.202 114 Q C 2.251 178.310 176.000 0.098 0.000 0.978 114 Q CA 1.622 57.499 55.803 0.125 0.000 0.844 114 Q CB -0.179 28.618 28.738 0.098 0.000 0.898 114 Q HN 0.399 nan 8.270 nan 0.000 0.426 115 R N -1.312 119.252 120.500 0.106 0.000 2.092 115 R HA -0.113 4.224 4.340 -0.003 0.000 0.231 115 R C 2.170 178.506 176.300 0.060 0.000 1.119 115 R CA 1.355 57.496 56.100 0.069 0.000 0.970 115 R CB -0.490 29.851 30.300 0.069 0.000 0.864 115 R HN 0.417 nan 8.270 nan 0.000 0.440 116 Y N 0.329 120.627 120.300 -0.003 0.000 2.145 116 Y HA -0.340 4.208 4.550 -0.004 0.000 0.286 116 Y C 2.221 178.033 175.900 -0.147 0.000 1.145 116 Y CA 1.516 59.578 58.100 -0.063 0.000 1.148 116 Y CB -0.291 38.149 38.460 -0.033 0.000 0.981 116 Y HN 0.033 nan 8.280 nan 0.000 0.507 117 c N 0.901 119.419 118.600 -0.137 0.000 2.429 117 c HA -0.170 4.398 4.570 -0.003 0.000 0.277 117 c C 2.513 176.460 174.090 -0.239 0.000 1.262 117 c CA 1.515 57.732 56.329 -0.187 0.000 1.733 117 c CB -1.052 41.534 42.510 0.126 0.000 2.010 117 c HN 0.636 nan 8.230 nan 0.000 0.483 118 E N 1.176 121.295 120.200 -0.134 0.000 2.085 118 E HA -0.202 4.146 4.350 -0.003 0.000 0.194 118 E C 2.262 178.739 176.600 -0.205 0.000 0.994 118 E CA 1.786 58.110 56.400 -0.127 0.000 0.801 118 E CB -0.254 29.411 29.700 -0.058 0.000 0.743 118 E HN 0.794 nan 8.360 nan 0.000 0.453 119 S N 0.786 116.331 115.700 -0.258 0.000 2.399 119 S HA -0.096 4.372 4.470 -0.003 0.000 0.231 119 S C 1.694 176.053 174.600 -0.403 0.000 1.022 119 S CA 0.786 58.821 58.200 -0.275 0.000 0.983 119 S CB 0.011 63.075 63.200 -0.228 0.000 0.803 119 S HN 0.027 nan 8.310 nan 0.000 0.480 120 K N 0.856 120.850 120.400 -0.678 0.000 2.400 120 K HA 0.245 4.563 4.320 -0.003 0.000 0.194 120 K C 1.376 177.649 176.600 -0.544 0.000 1.033 120 K CA 0.659 56.438 56.287 -0.847 0.000 1.021 120 K CB -0.646 30.751 32.500 -1.839 0.000 0.808 120 K HN 0.627 nan 8.250 nan 0.000 0.505 121 G N 1.636 110.227 108.800 -0.349 0.000 2.182 121 G HA2 -0.177 3.781 3.960 -0.003 0.000 0.248 121 G HA3 -0.177 3.781 3.960 -0.003 0.000 0.248 121 G C -0.709 174.171 174.900 -0.034 0.000 1.042 121 G CA -0.217 44.786 45.100 -0.160 0.000 0.775 121 G HN 0.069 nan 8.290 nan 0.000 0.501 122 W N -0.090 121.068 121.300 -0.237 0.000 2.512 122 W HA 0.649 5.307 4.660 -0.004 0.000 0.335 122 W C 0.594 176.967 176.519 -0.244 0.000 1.088 122 W CA -1.606 55.610 57.345 -0.215 0.000 1.236 122 W CB 0.502 29.895 29.460 -0.112 0.000 1.307 122 W HN 0.260 nan 8.180 nan 0.000 0.567 123 H N 1.048 120.245 119.070 0.212 0.000 2.668 123 H HA 0.431 4.985 4.556 -0.004 0.000 0.303 123 H C -0.398 174.999 175.328 0.115 0.000 1.074 123 H CA 0.211 56.329 56.048 0.117 0.000 1.406 123 H CB 0.771 30.569 29.762 0.058 0.000 1.442 123 H HN 0.124 nan 8.280 nan 0.000 0.482 124 c N 2.976 121.710 118.600 0.224 0.000 2.712 124 c HA 0.479 5.047 4.570 -0.003 0.000 0.308 124 c C -0.127 174.040 174.090 0.129 0.000 1.201 124 c CA -0.991 55.444 56.329 0.176 0.000 1.554 124 c CB 1.403 44.044 42.510 0.218 0.000 2.117 124 c HN 0.829 nan 8.230 nan 0.000 0.480 125 R N 2.276 122.834 120.500 0.097 0.000 2.288 125 R HA 0.691 5.029 4.340 -0.003 0.000 0.326 125 R C -1.282 175.061 176.300 0.070 0.000 0.959 125 R CA -0.117 56.026 56.100 0.071 0.000 0.834 125 R CB 0.041 30.368 30.300 0.046 0.000 1.157 125 R HN 0.734 nan 8.270 nan 0.000 0.470 126 I N 6.199 126.812 120.570 0.072 0.000 2.315 126 I HA 0.307 4.474 4.170 -0.003 0.000 0.291 126 I C -0.072 176.072 176.117 0.045 0.000 1.006 126 I CA -0.545 60.797 61.300 0.071 0.000 1.265 126 I CB 1.324 39.375 38.000 0.085 0.000 1.387 126 I HN 0.546 nan 8.210 nan 0.000 0.475 127 I N 8.749 129.340 120.570 0.035 0.000 2.388 127 I HA 0.287 4.455 4.170 -0.003 0.000 0.281 127 I C -2.282 173.836 176.117 0.001 0.000 1.046 127 I CA -1.936 59.373 61.300 0.015 0.000 1.187 127 I CB 0.992 38.998 38.000 0.011 0.000 1.351 127 I HN 0.266 nan 8.210 nan 0.000 0.472 128 P HA 0.288 nan 4.420 nan 0.000 0.271 128 P C -0.711 176.554 177.300 -0.059 0.000 1.216 128 P CA 0.098 63.173 63.100 -0.040 0.000 0.771 128 P CB 0.804 32.479 31.700 -0.042 0.000 0.864 129 L N 2.734 123.902 121.223 -0.090 0.000 2.257 129 L HA 0.484 4.822 4.340 -0.003 0.000 0.257 129 L C 1.298 178.082 176.870 -0.143 0.000 1.033 129 L CA -0.908 53.877 54.840 -0.092 0.000 0.835 129 L CB 1.656 43.673 42.059 -0.070 0.000 1.398 129 L HN 0.134 nan 8.230 nan 0.000 0.429 130 K N 0.112 120.437 120.400 -0.126 0.000 2.367 130 K HA 0.421 4.739 4.320 -0.003 0.000 0.195 130 K C 0.246 176.761 176.600 -0.142 0.000 1.060 130 K CA 0.259 56.453 56.287 -0.154 0.000 1.022 130 K CB 1.453 33.883 32.500 -0.117 0.000 0.894 130 K HN 0.793 nan 8.250 nan 0.000 0.540 131 G N -0.616 108.122 108.800 -0.103 0.000 2.356 131 G HA2 0.215 4.172 3.960 -0.003 0.000 0.294 131 G HA3 0.215 4.172 3.960 -0.003 0.000 0.294 131 G C -0.972 173.899 174.900 -0.047 0.000 1.423 131 G CA -0.493 44.563 45.100 -0.074 0.000 0.806 131 G HN -0.169 nan 8.290 nan 0.000 0.527 132 S N -1.356 114.327 115.700 -0.028 0.000 3.559 132 S HA -0.201 4.267 4.470 -0.003 0.000 0.369 132 S C 1.711 176.301 174.600 -0.016 0.000 0.987 132 S CA 0.658 58.849 58.200 -0.017 0.000 1.187 132 S CB -1.165 62.025 63.200 -0.016 0.000 0.914 132 S HN 1.387 nan 8.310 nan 0.000 0.480 133 V N 1.232 121.138 119.914 -0.014 0.000 2.626 133 V HA -0.204 3.914 4.120 -0.003 0.000 0.252 133 V C 2.616 178.710 176.094 0.000 0.000 1.067 133 V CA 1.969 64.264 62.300 -0.010 0.000 1.081 133 V CB -0.374 31.448 31.823 -0.002 0.000 0.686 133 V HN 0.886 nan 8.190 nan 0.000 0.468 134 E N 0.819 121.021 120.200 0.003 0.000 2.333 134 E HA -0.243 4.105 4.350 -0.003 0.000 0.198 134 E C 2.054 178.655 176.600 0.001 0.000 1.007 134 E CA 1.272 57.675 56.400 0.004 0.000 0.845 134 E CB -0.438 29.265 29.700 0.005 0.000 0.766 134 E HN 0.539 nan 8.360 nan 0.000 0.507 135 L N 0.966 122.187 121.223 -0.002 0.000 2.291 135 L HA 0.099 4.436 4.340 -0.003 0.000 0.214 135 L C 2.382 179.250 176.870 -0.003 0.000 1.120 135 L CA 1.474 56.312 54.840 -0.004 0.000 0.799 135 L CB -0.551 41.504 42.059 -0.007 0.000 0.925 135 L HN 0.142 nan 8.230 nan 0.000 0.446 136 A N 0.657 123.475 122.820 -0.003 0.000 1.883 136 A HA -0.115 4.203 4.320 -0.003 0.000 0.217 136 A C -0.029 177.555 177.584 0.001 0.000 1.186 136 A CA 1.977 54.013 52.037 -0.001 0.000 0.624 136 A CB -2.052 16.948 19.000 0.001 0.000 0.822 136 A HN 0.456 nan 8.150 nan 0.000 0.444 137 P HA -0.096 nan 4.420 nan 0.000 0.217 137 P C 1.156 178.455 177.300 -0.000 0.000 1.150 137 P CA 0.749 63.850 63.100 0.002 0.000 0.832 137 P CB -0.145 31.557 31.700 0.004 0.000 0.787 138 I N 0.298 120.868 120.570 -0.001 0.000 2.226 138 I HA -0.169 3.998 4.170 -0.003 0.000 0.245 138 I C 2.298 178.413 176.117 -0.003 0.000 1.100 138 I CA 1.307 62.606 61.300 -0.002 0.000 1.374 138 I CB -1.630 36.369 38.000 -0.002 0.000 1.057 138 I HN -0.110 nan 8.210 nan 0.000 0.413 139 A N -0.635 122.183 122.820 -0.003 0.000 2.208 139 A HA 0.401 4.719 4.320 -0.003 0.000 0.209 139 A C 1.973 179.555 177.584 -0.004 0.000 1.161 139 A CA 0.804 52.838 52.037 -0.004 0.000 0.782 139 A CB -0.769 18.228 19.000 -0.005 0.000 0.816 139 A HN 0.592 nan 8.150 nan 0.000 0.477 140 G N -1.495 107.303 108.800 -0.003 0.000 2.157 140 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.248 140 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.248 140 G C 0.767 175.665 174.900 -0.003 0.000 0.979 140 G CA 0.589 45.687 45.100 -0.004 0.000 0.650 140 G HN 0.825 nan 8.290 nan 0.000 0.529 141 L N 1.320 122.542 121.223 -0.002 0.000 2.109 141 L HA 0.414 4.752 4.340 -0.003 0.000 0.207 141 L C 1.543 178.415 176.870 0.002 0.000 1.086 141 L CA 2.628 57.468 54.840 -0.001 0.000 0.760 141 L CB -0.230 41.828 42.059 -0.002 0.000 0.910 141 L HN 0.971 nan 8.230 nan 0.000 0.437 142 S N -3.125 112.578 115.700 0.004 0.000 2.661 142 S HA 0.385 4.853 4.470 -0.003 0.000 0.285 142 S C 0.142 174.744 174.600 0.005 0.000 1.138 142 S CA -0.530 57.675 58.200 0.008 0.000 0.855 142 S CB 1.086 64.297 63.200 0.017 0.000 1.136 142 S HN 0.153 nan 8.310 nan 0.000 0.484 143 D N 0.244 120.646 120.400 0.004 0.000 2.216 143 D HA 0.286 4.924 4.640 -0.003 0.000 0.208 143 D C 0.505 176.808 176.300 0.005 0.000 0.960 143 D CA 0.970 54.967 54.000 -0.005 0.000 0.861 143 D CB 0.046 40.832 40.800 -0.023 0.000 0.985 143 D HN 0.422 nan 8.370 nan 0.000 0.493 144 L N 0.091 121.327 121.223 0.022 0.000 2.322 144 L HA 0.541 4.879 4.340 -0.003 0.000 0.252 144 L C -0.526 176.372 176.870 0.047 0.000 1.055 144 L CA -1.207 53.657 54.840 0.040 0.000 0.849 144 L CB 2.634 44.737 42.059 0.073 0.000 1.446 144 L HN -0.161 nan 8.230 nan 0.000 0.416 145 I N -1.760 118.838 120.570 0.046 0.000 2.828 145 I HA 0.728 4.896 4.170 -0.003 0.000 0.302 145 I C -1.339 174.797 176.117 0.031 0.000 1.101 145 I CA -0.994 60.331 61.300 0.042 0.000 1.031 145 I CB 2.432 40.449 38.000 0.029 0.000 1.231 145 I HN 0.191 nan 8.210 nan 0.000 0.427 146 V N 3.568 123.507 119.914 0.041 0.000 2.349 146 V HA 0.551 4.669 4.120 -0.003 0.000 0.284 146 V C -0.963 175.178 176.094 0.078 0.000 1.014 146 V CA 0.112 62.410 62.300 -0.003 0.000 0.826 146 V CB 1.091 32.910 31.823 -0.007 0.000 1.009 146 V HN 0.859 nan 8.190 nan 0.000 0.431 147 D N 3.009 123.423 120.400 0.022 0.000 2.643 147 D HA 0.504 5.142 4.640 -0.003 0.000 0.283 147 D C -0.774 175.520 176.300 -0.010 0.000 1.242 147 D CA -0.535 53.536 54.000 0.118 0.000 0.863 147 D CB 2.155 43.015 40.800 0.100 0.000 1.382 147 D HN 0.320 nan 8.370 nan 0.000 0.444 148 I N 0.816 121.417 120.570 0.052 0.000 2.474 148 I HA 0.274 4.442 4.170 -0.003 0.000 0.287 148 I C 0.513 176.621 176.117 -0.014 0.000 1.048 148 I CA 0.060 61.339 61.300 -0.035 0.000 1.383 148 I CB 1.559 39.578 38.000 0.032 0.000 1.412 148 I HN 0.120 nan 8.210 nan 0.000 0.531 149 T N 3.753 118.280 114.554 -0.046 0.000 2.861 149 T HA 0.572 4.920 4.350 -0.003 0.000 0.287 149 T C 0.228 174.917 174.700 -0.018 0.000 1.003 149 T CA 0.178 62.264 62.100 -0.025 0.000 0.977 149 T CB 1.669 70.517 68.868 -0.033 0.000 0.996 149 T HN 0.801 nan 8.240 nan 0.000 0.448 150 E N 1.389 121.587 120.200 -0.002 0.000 2.290 150 E HA 0.115 4.463 4.350 -0.003 0.000 0.195 150 E C 1.900 178.502 176.600 0.003 0.000 0.938 150 E CA 0.920 57.322 56.400 0.004 0.000 1.018 150 E CB -0.793 nan 29.700 nan 0.000 1.042 150 E HN 0.814 nan 8.360 nan 0.000 0.483 151 T N -4.392 110.165 114.554 0.005 0.000 3.014 151 T HA 0.423 4.771 4.350 -0.003 0.000 0.250 151 T C 1.882 176.583 174.700 0.001 0.000 1.060 151 T CA 1.311 63.413 62.100 0.004 0.000 1.040 151 T CB 0.707 69.579 68.868 0.006 0.000 0.971 151 T HN 1.608 nan 8.240 nan 0.000 0.497 152 G N 1.039 109.839 108.800 -0.001 0.000 2.176 152 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.253 152 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.253 152 G C 1.164 176.064 174.900 0.001 0.000 0.979 152 G CA 0.740 45.838 45.100 -0.002 0.000 0.641 152 G HN 0.903 nan 8.290 nan 0.000 0.530 153 R N -0.148 120.354 120.500 0.003 0.000 2.080 153 R HA 0.029 4.367 4.340 -0.003 0.000 0.236 153 R C 2.647 178.949 176.300 0.004 0.000 1.137 153 R CA 2.867 58.969 56.100 0.004 0.000 0.943 153 R CB -1.920 nan 30.300 nan 0.000 0.846 153 R HN 0.723 nan 8.270 nan 0.000 0.431 154 T N 1.465 116.022 114.554 0.005 0.000 2.759 154 T HA -0.072 4.276 4.350 -0.003 0.000 0.269 154 T C 2.080 176.782 174.700 0.004 0.000 1.042 154 T CA 1.523 63.626 62.100 0.005 0.000 1.140 154 T CB -0.278 68.595 68.868 0.008 0.000 0.864 154 T HN 0.354 nan 8.240 nan 0.000 0.455 155 L N 0.755 121.980 121.223 0.002 0.000 2.005 155 L HA -0.084 4.254 4.340 -0.003 0.000 0.207 155 L C 3.301 180.173 176.870 0.002 0.000 1.072 155 L CA 1.783 56.624 54.840 0.001 0.000 0.744 155 L CB -0.905 41.153 42.059 -0.002 0.000 0.895 155 L HN 0.268 nan 8.230 nan 0.000 0.433 156 K N 0.591 120.992 120.400 0.002 0.000 2.032 156 K HA -0.223 4.095 4.320 -0.003 0.000 0.209 156 K C 1.816 178.417 176.600 0.002 0.000 1.048 156 K CA 1.928 58.217 56.287 0.002 0.000 0.927 156 K CB -1.030 nan 32.500 nan 0.000 0.712 156 K HN 0.470 nan 8.250 nan 0.000 0.441 157 E N 0.231 120.433 120.200 0.002 0.000 2.333 157 E HA -0.060 4.288 4.350 -0.003 0.000 0.198 157 E C 0.710 177.311 176.600 0.002 0.000 1.007 157 E CA 0.676 57.077 56.400 0.002 0.000 0.845 157 E CB 0.120 29.821 29.700 0.002 0.000 0.766 157 E HN 0.499 nan 8.360 nan 0.000 0.507 158 N N 0.895 119.596 118.700 0.002 0.000 2.275 158 N HA 0.038 4.776 4.740 -0.003 0.000 0.236 158 N C -0.621 174.890 175.510 0.002 0.000 1.154 158 N CA -0.009 53.042 53.050 0.002 0.000 0.866 158 N CB 0.728 39.216 38.487 0.002 0.000 1.093 158 N HN 0.010 nan 8.380 nan 0.000 0.515 159 N N 0.869 119.570 118.700 0.002 0.000 2.727 159 N HA -0.177 4.561 4.740 -0.003 0.000 0.249 159 N C -0.928 174.584 175.510 0.003 0.000 1.048 159 N CA 0.779 53.830 53.050 0.003 0.000 0.714 159 N CB -1.399 37.090 38.487 0.002 0.000 0.959 159 N HN 0.421 nan 8.380 nan 0.000 0.544 160 L N 0.278 121.503 121.223 0.004 0.000 2.334 160 L HA 0.474 4.812 4.340 -0.003 0.000 0.276 160 L C 0.707 177.580 176.870 0.005 0.000 1.014 160 L CA -0.730 54.113 54.840 0.005 0.000 0.815 160 L CB 1.755 43.817 42.059 0.005 0.000 1.268 160 L HN 0.156 nan 8.230 nan 0.000 0.428 161 E N 2.458 122.662 120.200 0.008 0.000 2.288 161 E HA 0.517 4.865 4.350 -0.003 0.000 0.268 161 E C -1.000 175.606 176.600 0.010 0.000 0.885 161 E CA -0.895 55.510 56.400 0.008 0.000 0.767 161 E CB 2.463 32.169 29.700 0.011 0.000 1.220 161 E HN 0.417 nan 8.360 nan 0.000 0.427 162 I N 3.220 123.793 120.570 0.005 0.000 2.517 162 I HA -0.050 4.118 4.170 -0.003 0.000 0.285 162 I C 0.916 177.044 176.117 0.019 0.000 1.106 162 I CA 0.046 61.347 61.300 0.001 0.000 1.402 162 I CB 0.457 38.450 38.000 -0.011 0.000 1.399 162 I HN 0.577 nan 8.210 nan 0.000 0.535 163 L N 4.414 125.658 121.223 0.034 0.000 2.408 163 L HA 0.262 4.600 4.340 -0.003 0.000 0.215 163 L C 0.156 177.074 176.870 0.080 0.000 1.081 163 L CA 0.492 55.374 54.840 0.071 0.000 0.840 163 L CB 0.007 42.134 42.059 0.113 0.000 1.002 163 L HN 0.605 nan 8.230 nan 0.000 0.468 164 D N -0.607 119.818 120.400 0.041 0.000 2.803 164 D HA 0.155 4.793 4.640 -0.003 0.000 0.218 164 D C -1.160 175.108 176.300 -0.053 0.000 1.245 164 D CA -0.402 53.617 54.000 0.031 0.000 0.821 164 D CB 1.866 42.734 40.800 0.112 0.000 1.626 164 D HN -0.164 nan 8.370 nan 0.000 0.487 165 E N 3.542 123.719 120.200 -0.039 0.000 2.130 165 E HA 0.272 4.620 4.350 -0.003 0.000 0.284 165 E C 0.836 177.384 176.600 -0.086 0.000 1.018 165 E CA -0.263 56.089 56.400 -0.079 0.000 0.817 165 E CB 1.702 31.378 29.700 -0.040 0.000 1.078 165 E HN 0.499 nan 8.360 nan 0.000 0.396 166 I N 2.666 123.117 120.570 -0.199 0.000 2.429 166 I HA 0.008 4.176 4.170 -0.003 0.000 0.247 166 I C 0.519 176.647 176.117 0.019 0.000 1.099 166 I CA 0.777 61.984 61.300 -0.155 0.000 1.422 166 I CB 0.184 37.955 38.000 -0.381 0.000 1.112 166 I HN 0.368 nan 8.210 nan 0.000 0.430 167 F N -2.023 117.871 119.950 -0.093 0.000 2.725 167 F HA 0.572 5.097 4.527 -0.004 0.000 0.309 167 F C -1.215 174.534 175.800 -0.086 0.000 1.132 167 F CA -1.486 56.465 58.000 -0.081 0.000 0.957 167 F CB 0.269 39.216 39.000 -0.089 0.000 1.286 167 F HN -0.454 nan 8.300 nan 0.000 0.440 168 V N 2.947 122.983 119.914 0.203 0.000 2.649 168 V HA 0.397 4.515 4.120 -0.003 0.000 0.292 168 V C 0.219 176.425 176.094 0.186 0.000 1.055 168 V CA -0.476 61.888 62.300 0.107 0.000 1.023 168 V CB 1.471 33.329 31.823 0.059 0.000 0.992 168 V HN 0.658 nan 8.190 nan 0.000 0.480 169 I N 5.153 125.790 120.570 0.112 0.000 2.354 169 I HA 0.562 4.730 4.170 -0.003 0.000 0.292 169 I C 0.228 176.397 176.117 0.085 0.000 0.989 169 I CA -0.279 61.095 61.300 0.123 0.000 1.188 169 I CB 1.166 39.218 38.000 0.086 0.000 1.342 169 I HN 0.560 nan 8.210 nan 0.000 0.457 170 R N 2.815 123.369 120.500 0.091 0.000 2.867 170 R HA 0.519 4.857 4.340 -0.003 0.000 0.268 170 R C -0.956 175.487 176.300 0.238 0.000 1.014 170 R CA -0.909 55.264 56.100 0.120 0.000 0.946 170 R CB 2.303 32.609 30.300 0.010 0.000 1.208 170 R HN 0.417 nan 8.270 nan 0.000 0.477 171 T N 2.213 116.925 114.554 0.264 0.000 2.727 171 T HA 0.183 4.531 4.350 -0.003 0.000 0.295 171 T C -0.247 174.682 174.700 0.383 0.000 0.915 171 T CA -0.097 62.191 62.100 0.313 0.000 1.066 171 T CB -0.225 68.833 68.868 0.316 0.000 0.891 171 T HN 0.279 nan 8.240 nan 0.000 0.516 172 H N 1.266 120.409 119.070 0.121 0.000 2.505 172 H HA 0.369 4.923 4.556 -0.003 0.000 0.351 172 H C -0.142 175.172 175.328 -0.024 0.000 1.151 172 H CA -0.851 55.250 56.048 0.089 0.000 1.339 172 H CB 1.268 31.018 29.762 -0.019 0.000 1.483 172 H HN 0.255 nan 8.280 nan 0.000 0.558 173 V N 3.951 123.824 119.914 -0.069 0.000 2.407 173 V HA 0.147 4.265 4.120 -0.003 0.000 0.278 173 V C 0.192 176.083 176.094 -0.338 0.000 1.037 173 V CA -0.458 61.586 62.300 -0.427 0.000 0.900 173 V CB 1.106 32.511 31.823 -0.696 0.000 0.983 173 V HN 0.481 nan 8.190 nan 0.000 0.459 174 V N 3.540 123.273 119.914 -0.303 0.000 2.769 174 V HA 0.847 4.965 4.120 -0.003 0.000 0.312 174 V C -0.595 175.392 176.094 -0.179 0.000 1.061 174 V CA -0.766 61.416 62.300 -0.197 0.000 0.931 174 V CB 1.907 33.658 31.823 -0.119 0.000 1.010 174 V HN 0.436 nan 8.190 nan 0.000 0.433 175 V N 2.460 122.286 119.914 -0.145 0.000 2.604 175 V HA 0.474 4.592 4.120 -0.003 0.000 0.305 175 V C -0.061 176.006 176.094 -0.044 0.000 1.043 175 V CA -0.629 61.619 62.300 -0.087 0.000 0.888 175 V CB 1.867 33.633 31.823 -0.095 0.000 0.995 175 V HN 1.038 nan 8.190 nan 0.000 0.429 176 N N 5.736 124.442 118.700 0.009 0.000 2.452 176 N HA 0.150 4.888 4.740 -0.003 0.000 0.266 176 N C -1.713 173.827 175.510 0.050 0.000 1.209 176 N CA -1.500 51.567 53.050 0.028 0.000 0.929 176 N CB 1.676 40.194 38.487 0.053 0.000 1.063 176 N HN 0.259 nan 8.380 nan 0.000 0.472 177 P HA -0.132 nan 4.420 nan 0.000 0.218 177 P C 1.350 178.711 177.300 0.102 0.000 1.148 177 P CA 0.708 63.846 63.100 0.063 0.000 0.822 177 P CB 0.334 32.047 31.700 0.022 0.000 0.784 178 V N -0.159 119.793 119.914 0.064 0.000 2.261 178 V HA -0.223 3.895 4.120 -0.003 0.000 0.246 178 V C 2.368 178.503 176.094 0.068 0.000 1.047 178 V CA 2.424 64.757 62.300 0.055 0.000 1.015 178 V CB -1.544 30.300 31.823 0.034 0.000 0.642 178 V HN 0.152 nan 8.190 nan 0.000 0.446 179 S N -1.339 114.408 115.700 0.078 0.000 2.399 179 S HA -0.238 4.230 4.470 -0.003 0.000 0.231 179 S C 1.827 176.487 174.600 0.100 0.000 1.022 179 S CA 1.666 59.912 58.200 0.077 0.000 0.983 179 S CB -0.540 62.708 63.200 0.080 0.000 0.803 179 S HN 0.681 nan 8.310 nan 0.000 0.480 180 Y N 2.285 122.589 120.300 0.007 0.000 2.274 180 Y HA -0.156 4.392 4.550 -0.003 0.000 0.290 180 Y C 2.382 178.287 175.900 0.009 0.000 1.145 180 Y CA 1.300 59.404 58.100 0.007 0.000 1.203 180 Y CB 0.055 38.515 38.460 0.000 0.000 0.984 180 Y HN 0.138 nan 8.280 nan 0.000 0.533 181 R N -1.214 119.301 120.500 0.024 0.000 2.066 181 R HA -0.056 4.282 4.340 -0.003 0.000 0.224 181 R C 2.287 178.550 176.300 -0.061 0.000 1.122 181 R CA 1.747 57.819 56.100 -0.046 0.000 0.974 181 R CB -0.717 29.595 30.300 0.019 0.000 0.871 181 R HN 0.366 nan 8.270 nan 0.000 0.435 182 T N -0.699 113.841 114.554 -0.023 0.000 2.985 182 T HA 0.037 4.385 4.350 -0.003 0.000 0.266 182 T C 1.357 176.039 174.700 -0.029 0.000 1.076 182 T CA 0.738 62.826 62.100 -0.020 0.000 1.135 182 T CB 0.098 68.967 68.868 0.002 0.000 0.890 182 T HN 0.076 nan 8.240 nan 0.000 0.480 183 K N 0.284 120.666 120.400 -0.031 0.000 2.726 183 K HA 0.370 4.688 4.320 -0.003 0.000 0.209 183 K C 1.557 178.120 176.600 -0.062 0.000 1.082 183 K CA -0.629 55.643 56.287 -0.026 0.000 1.081 183 K CB 0.421 32.924 32.500 0.005 0.000 0.830 183 K HN -0.080 nan 8.250 nan 0.000 0.470 184 R N 1.999 122.414 120.500 -0.141 0.000 2.168 184 R HA -0.240 4.098 4.340 -0.003 0.000 0.242 184 R C 1.091 177.305 176.300 -0.144 0.000 1.123 184 R CA 2.071 58.014 56.100 -0.260 0.000 0.928 184 R CB -0.100 30.029 30.300 -0.286 0.000 0.873 184 R HN 0.417 nan 8.270 nan 0.000 0.434 185 E N -0.303 119.849 120.200 -0.082 0.000 2.106 185 E HA -0.173 4.175 4.350 -0.003 0.000 0.192 185 E C 2.003 178.608 176.600 0.008 0.000 0.984 185 E CA 1.063 57.443 56.400 -0.033 0.000 0.806 185 E CB -0.127 29.557 29.700 -0.026 0.000 0.750 185 E HN 0.504 nan 8.360 nan 0.000 0.458 186 E N 0.669 120.877 120.200 0.013 0.000 2.072 186 E HA -0.170 4.178 4.350 -0.003 0.000 0.191 186 E C 2.065 178.723 176.600 0.095 0.000 0.985 186 E CA 0.992 57.419 56.400 0.046 0.000 0.801 186 E CB 0.194 29.913 29.700 0.031 0.000 0.750 186 E HN 0.038 nan 8.360 nan 0.000 0.452 187 V N 0.408 120.376 119.914 0.090 0.000 2.295 187 V HA -0.236 3.882 4.120 -0.003 0.000 0.246 187 V C 2.414 178.635 176.094 0.212 0.000 1.049 187 V CA 1.450 63.848 62.300 0.165 0.000 1.024 187 V CB -0.252 31.672 31.823 0.169 0.000 0.648 187 V HN 0.220 nan 8.190 nan 0.000 0.447 188 V N -0.407 119.597 119.914 0.149 0.000 2.392 188 V HA -0.277 3.841 4.120 -0.003 0.000 0.249 188 V C 2.676 178.845 176.094 0.125 0.000 1.059 188 V CA 2.399 64.790 62.300 0.151 0.000 1.051 188 V CB -0.670 31.210 31.823 0.096 0.000 0.658 188 V HN 0.616 nan 8.190 nan 0.000 0.455 189 S N -0.689 115.076 115.700 0.107 0.000 2.368 189 S HA -0.225 4.243 4.470 -0.003 0.000 0.225 189 S C 1.912 176.584 174.600 0.121 0.000 1.030 189 S CA 2.007 60.261 58.200 0.090 0.000 0.999 189 S CB -0.430 62.815 63.200 0.074 0.000 0.844 189 S HN 0.623 nan 8.310 nan 0.000 0.459 190 F N 1.892 121.877 119.950 0.059 0.000 2.146 190 F HA 0.021 4.546 4.527 -0.003 0.000 0.298 190 F C 1.802 177.668 175.800 0.110 0.000 1.096 190 F CA 1.417 59.462 58.000 0.074 0.000 1.275 190 F CB -0.298 38.750 39.000 0.080 0.000 1.008 190 F HN 0.177 nan 8.300 nan 0.000 0.480 191 L N 0.256 121.536 121.223 0.096 0.000 2.079 191 L HA -0.214 4.124 4.340 -0.003 0.000 0.210 191 L C 2.368 179.256 176.870 0.029 0.000 1.081 191 L CA 1.706 56.609 54.840 0.105 0.000 0.752 191 L CB -0.806 41.414 42.059 0.268 0.000 0.896 191 L HN 0.232 nan 8.230 nan 0.000 0.433 192 E N 0.259 120.455 120.200 -0.008 0.000 2.047 192 E HA -0.216 4.132 4.350 -0.003 0.000 0.191 192 E C 2.195 178.705 176.600 -0.149 0.000 0.987 192 E CA 1.140 57.498 56.400 -0.070 0.000 0.799 192 E CB 0.007 29.686 29.700 -0.035 0.000 0.752 192 E HN 0.450 nan 8.360 nan 0.000 0.449 193 K N 0.580 120.880 120.400 -0.167 0.000 2.063 193 K HA -0.176 4.142 4.320 -0.003 0.000 0.208 193 K C 2.244 178.684 176.600 -0.266 0.000 1.048 193 K CA 0.967 57.138 56.287 -0.194 0.000 0.928 193 K CB -0.240 32.163 32.500 -0.162 0.000 0.713 193 K HN 0.027 nan 8.250 nan 0.000 0.442 194 L N 1.820 122.801 121.223 -0.404 0.000 2.012 194 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 194 L C 2.453 179.138 176.870 -0.308 0.000 1.073 194 L CA 1.774 56.406 54.840 -0.346 0.000 0.748 194 L CB -0.562 41.282 42.059 -0.358 0.000 0.891 194 L HN 0.196 nan 8.230 nan 0.000 0.431 195 Q N -0.683 118.883 119.800 -0.391 0.000 2.135 195 Q HA -0.253 4.085 4.340 -0.003 0.000 0.204 195 Q C 2.026 177.781 176.000 -0.409 0.000 0.981 195 Q CA 2.054 57.461 55.803 -0.660 0.000 0.856 195 Q CB -0.040 28.186 28.738 -0.852 0.000 0.902 195 Q HN 0.678 nan 8.270 nan 0.000 0.425 196 E N -0.792 119.240 120.200 -0.280 0.000 2.077 196 E HA -0.178 4.170 4.350 -0.003 0.000 0.193 196 E C 2.016 178.526 176.600 -0.150 0.000 0.989 196 E CA 1.481 57.769 56.400 -0.187 0.000 0.800 196 E CB 0.045 29.658 29.700 -0.144 0.000 0.746 196 E HN 0.176 nan 8.360 nan 0.000 0.452 197 V N 1.392 121.199 119.914 -0.178 0.000 2.358 197 V HA -0.245 3.873 4.120 -0.003 0.000 0.246 197 V C 2.206 178.188 176.094 -0.186 0.000 1.047 197 V CA 1.466 63.689 62.300 -0.129 0.000 1.035 197 V CB -0.369 31.380 31.823 -0.123 0.000 0.658 197 V HN 0.265 nan 8.190 nan 0.000 0.452 198 I N -0.122 120.223 120.570 -0.375 0.000 2.179 198 I HA -0.266 3.901 4.170 -0.003 0.000 0.242 198 I C 2.587 178.582 176.117 -0.203 0.000 1.088 198 I CA 1.976 63.035 61.300 -0.401 0.000 1.357 198 I CB -0.358 37.386 38.000 -0.428 0.000 1.051 198 I HN 0.412 nan 8.210 nan 0.000 0.409 199 E N 0.543 120.624 120.200 -0.198 0.000 2.017 199 E HA -0.315 4.033 4.350 -0.003 0.000 0.193 199 E C 2.356 178.914 176.600 -0.070 0.000 0.997 199 E CA 1.444 57.760 56.400 -0.140 0.000 0.804 199 E CB -0.220 29.392 29.700 -0.147 0.000 0.757 199 E HN 0.491 nan 8.360 nan 0.000 0.448 200 H N 0.855 119.863 119.070 -0.104 0.000 2.289 200 H HA -0.166 4.388 4.556 -0.004 0.000 0.296 200 H C 0.898 176.210 175.328 -0.027 0.000 1.091 200 H CA 1.821 57.833 56.048 -0.060 0.000 1.274 200 H CB -0.482 29.248 29.762 -0.053 0.000 1.364 200 H HN 0.206 nan 8.280 nan 0.000 0.490 201 D N 0.000 120.434 120.400 0.056 0.000 6.856 201 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 201 D CA 0.000 54.040 54.000 0.067 0.000 0.868 201 D CB 0.000 40.934 40.800 0.223 0.000 0.688 201 D HN 0.000 nan 8.370 nan 0.000 0.683