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 3c8n_1_B DATA FIRST_RESID 2 DATA SEQUENCE AELKLGYKAS AEQFAPRELV ELAVAAEAHG XDSATVSDHF QPXXHQGGHA DATA SEQUENCE PFSLSWXTAV GERTNRLLLG TSVLTPTFRY NPAVIAQAFA TXGCLYPNRV DATA SEQUENCE FLGVGTGEAL NEIATGYEGA WPEFKERFAR LRESVGLXRQ LWSGDRVDFD DATA SEQUENCE GDYYRLKGAS IYDVPDGGVP VYIAAGGPAV AKYAGRAGDG FICTSGKGEE DATA SEQUENCE LYTEKLXPAV REGAAAADRS VDGIDKXIEI KISYDPDPEL AXNNTRFWAP DATA SEQUENCE LSLTAEQKHS IDDPIEXEKA ADALPIEQIA KRWIVASDPD EAVEKVGQYV DATA SEQUENCE TWGLNHLVFH APGHDQRRFL ELFQSDLAPR LRR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.023 0.000 1.274 2 A CA 0.000 52.053 52.037 0.027 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 E N 0.058 120.266 120.200 0.015 0.000 2.418 3 E HA 0.320 4.670 4.350 -0.000 0.000 0.261 3 E C -0.133 176.466 176.600 -0.002 0.000 1.070 3 E CA -0.566 55.838 56.400 0.006 0.000 0.931 3 E CB 0.938 30.638 29.700 0.000 0.000 0.954 3 E HN 0.342 nan 8.360 nan 0.000 0.439 4 L N 2.076 123.299 121.223 0.000 0.000 2.418 4 L HA 0.110 4.450 4.340 -0.000 0.000 0.274 4 L C -0.445 176.402 176.870 -0.038 0.000 1.135 4 L CA 0.756 55.596 54.840 0.000 0.000 0.870 4 L CB 0.080 42.154 42.059 0.025 0.000 1.154 4 L HN 0.446 nan 8.230 nan 0.000 0.462 5 K N 5.994 126.328 120.400 -0.109 0.000 2.316 5 K HA 0.605 4.925 4.320 -0.000 0.000 0.251 5 K C -1.434 175.133 176.600 -0.054 0.000 0.934 5 K CA -0.757 55.399 56.287 -0.219 0.000 0.802 5 K CB 1.998 34.079 32.500 -0.699 0.000 1.171 5 K HN 0.495 nan 8.250 nan 0.000 0.426 6 L N 1.547 122.825 121.223 0.091 0.000 2.333 6 L HA 0.619 4.959 4.340 -0.000 0.000 0.280 6 L C 0.292 177.329 176.870 0.279 0.000 1.004 6 L CA -0.729 54.312 54.840 0.336 0.000 0.820 6 L CB 1.816 44.165 42.059 0.484 0.000 1.247 6 L HN 0.773 nan 8.230 nan 0.000 0.416 7 G N 1.022 110.028 108.800 0.344 0.000 2.949 7 G HA2 0.556 4.516 3.960 -0.000 0.000 0.285 7 G HA3 0.556 4.516 3.960 -0.000 0.000 0.285 7 G C -2.438 172.652 174.900 0.317 0.000 1.395 7 G CA -0.410 44.875 45.100 0.309 0.000 0.901 7 G HN 0.352 nan 8.290 nan 0.000 0.519 8 Y N 0.234 120.610 120.300 0.128 0.000 2.391 8 Y HA 0.668 5.218 4.550 -0.000 0.000 0.341 8 Y C -0.376 175.559 175.900 0.057 0.000 0.965 8 Y CA -1.250 56.913 58.100 0.105 0.000 1.067 8 Y CB 2.251 40.771 38.460 0.099 0.000 1.199 8 Y HN 0.407 nan 8.280 nan 0.000 0.450 9 K N 4.745 124.811 120.400 -0.556 0.000 2.284 9 K HA 0.655 4.975 4.320 -0.000 0.000 0.287 9 K C -0.999 175.022 176.600 -0.966 0.000 1.081 9 K CA -0.110 55.796 56.287 -0.635 0.000 0.910 9 K CB 0.436 32.604 32.500 -0.553 0.000 1.088 9 K HN 0.674 nan 8.250 nan 0.000 0.478 10 A N 3.825 126.264 122.820 -0.635 0.000 2.310 10 A HA 0.299 4.619 4.320 -0.000 0.000 0.300 10 A C -0.530 176.823 177.584 -0.384 0.000 1.269 10 A CA -0.440 51.330 52.037 -0.445 0.000 0.909 10 A CB 0.195 18.950 19.000 -0.407 0.000 1.144 10 A HN 0.674 nan 8.150 nan 0.000 0.540 11 S N 2.736 118.361 115.700 -0.125 0.000 2.473 11 S HA 0.344 4.814 4.470 -0.000 0.000 0.312 11 S C 1.448 176.161 174.600 0.189 0.000 1.087 11 S CA 0.037 58.254 58.200 0.029 0.000 1.077 11 S CB 1.050 64.408 63.200 0.264 0.000 1.065 11 S HN 0.991 nan 8.310 nan 0.000 0.510 12 A N 3.141 126.023 122.820 0.104 0.000 2.024 12 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 12 A C 1.828 179.676 177.584 0.440 0.000 1.164 12 A CA 1.353 53.532 52.037 0.236 0.000 0.643 12 A CB -0.370 18.773 19.000 0.239 0.000 0.806 12 A HN 0.671 nan 8.150 nan 0.000 0.451 13 E N -0.921 119.511 120.200 0.387 0.000 2.204 13 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 13 E C 1.974 178.732 176.600 0.264 0.000 0.990 13 E CA 1.447 58.021 56.400 0.289 0.000 0.821 13 E CB -0.086 29.663 29.700 0.082 0.000 0.750 13 E HN 0.836 nan 8.360 nan 0.000 0.477 14 Q N -1.152 118.699 119.800 0.085 0.000 2.316 14 Q HA 0.173 4.513 4.340 -0.000 0.000 0.235 14 Q C -0.729 174.819 176.000 -0.754 0.000 0.863 14 Q CA -0.015 55.515 55.803 -0.455 0.000 0.939 14 Q CB 0.614 28.793 28.738 -0.931 0.000 1.108 14 Q HN 0.085 nan 8.270 nan 0.000 0.522 15 F N -0.178 119.720 119.950 -0.086 0.000 2.576 15 F HA 0.634 5.161 4.527 -0.000 0.000 0.313 15 F C 0.065 175.501 175.800 -0.607 0.000 1.078 15 F CA -1.282 56.473 58.000 -0.408 0.000 0.921 15 F CB 1.153 40.032 39.000 -0.202 0.000 1.232 15 F HN -0.099 nan 8.300 nan 0.000 0.459 16 A N 2.918 125.381 122.820 -0.594 0.000 2.386 16 A HA 0.395 4.715 4.320 -0.000 0.000 0.246 16 A C -1.765 175.826 177.584 0.012 0.000 1.089 16 A CA -0.886 51.019 52.037 -0.219 0.000 0.790 16 A CB -0.189 18.761 19.000 -0.084 0.000 1.042 16 A HN 0.632 nan 8.150 nan 0.000 0.497 17 P HA -0.189 nan 4.420 nan 0.000 0.215 17 P C 1.717 179.083 177.300 0.110 0.000 1.157 17 P CA 1.515 64.683 63.100 0.113 0.000 0.874 17 P CB 0.087 31.856 31.700 0.114 0.000 0.790 18 R N 0.619 121.162 120.500 0.072 0.000 2.070 18 R HA -0.176 4.164 4.340 -0.000 0.000 0.233 18 R C 2.213 178.537 176.300 0.039 0.000 1.137 18 R CA 2.042 58.173 56.100 0.052 0.000 0.945 18 R CB -1.521 28.802 30.300 0.037 0.000 0.845 18 R HN 0.019 nan 8.270 nan 0.000 0.430 19 E N -0.052 120.160 120.200 0.020 0.000 2.097 19 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 19 E C 1.845 178.417 176.600 -0.047 0.000 1.000 19 E CA 1.575 57.953 56.400 -0.038 0.000 0.804 19 E CB -0.523 29.146 29.700 -0.052 0.000 0.740 19 E HN 0.324 nan 8.360 nan 0.000 0.454 20 L N -0.513 120.744 121.223 0.056 0.000 2.046 20 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 20 L C 2.257 179.359 176.870 0.387 0.000 1.077 20 L CA 1.390 56.325 54.840 0.159 0.000 0.747 20 L CB -0.448 41.713 42.059 0.171 0.000 0.896 20 L HN 0.124 nan 8.230 nan 0.000 0.432 21 V N -0.274 119.830 119.914 0.316 0.000 2.261 21 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 21 V C 2.635 178.745 176.094 0.027 0.000 1.047 21 V CA 1.901 64.267 62.300 0.110 0.000 1.015 21 V CB -0.755 31.064 31.823 -0.007 0.000 0.642 21 V HN 0.447 nan 8.190 nan 0.000 0.446 22 E N 0.215 120.420 120.200 0.008 0.000 2.085 22 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 22 E C 2.225 178.802 176.600 -0.039 0.000 0.994 22 E CA 1.155 57.537 56.400 -0.030 0.000 0.801 22 E CB -0.516 29.162 29.700 -0.036 0.000 0.743 22 E HN 0.532 nan 8.360 nan 0.000 0.453 23 L N 0.494 121.693 121.223 -0.041 0.000 2.043 23 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 23 L C 2.506 179.352 176.870 -0.039 0.000 1.075 23 L CA 1.369 56.167 54.840 -0.070 0.000 0.752 23 L CB -0.586 41.418 42.059 -0.092 0.000 0.891 23 L HN 0.079 nan 8.230 nan 0.000 0.432 24 A N -0.525 122.384 122.820 0.149 0.000 1.930 24 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 24 A C 2.322 179.891 177.584 -0.025 0.000 1.175 24 A CA 1.433 53.576 52.037 0.178 0.000 0.627 24 A CB -0.645 18.560 19.000 0.342 0.000 0.815 24 A HN 0.194 nan 8.150 nan 0.000 0.443 25 V N -0.005 119.872 119.914 -0.063 0.000 2.295 25 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 25 V C 3.058 179.114 176.094 -0.064 0.000 1.049 25 V CA 1.895 64.146 62.300 -0.083 0.000 1.024 25 V CB -1.313 30.459 31.823 -0.085 0.000 0.648 25 V HN 0.594 nan 8.190 nan 0.000 0.447 26 A N 0.082 122.868 122.820 -0.057 0.000 1.978 26 A HA -0.177 4.143 4.320 -0.000 0.000 0.220 26 A C 2.418 180.019 177.584 0.027 0.000 1.170 26 A CA 2.215 54.258 52.037 0.009 0.000 0.636 26 A CB -0.757 18.232 19.000 -0.018 0.000 0.810 26 A HN 0.600 nan 8.150 nan 0.000 0.448 27 A N -0.467 122.244 122.820 -0.181 0.000 1.902 27 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 27 A C 2.010 179.564 177.584 -0.051 0.000 1.181 27 A CA 1.852 53.743 52.037 -0.244 0.000 0.623 27 A CB -0.520 18.231 19.000 -0.415 0.000 0.818 27 A HN 0.678 nan 8.150 nan 0.000 0.443 28 E N -0.191 119.985 120.200 -0.040 0.000 2.031 28 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 28 E C 2.181 178.758 176.600 -0.038 0.000 0.994 28 E CA 1.135 57.518 56.400 -0.028 0.000 0.800 28 E CB -0.312 29.359 29.700 -0.048 0.000 0.752 28 E HN 0.522 nan 8.360 nan 0.000 0.447 29 A N 0.341 123.124 122.820 -0.061 0.000 1.958 29 A HA -0.236 4.084 4.320 -0.000 0.000 0.221 29 A C 1.532 178.976 177.584 -0.233 0.000 1.178 29 A CA 2.100 54.050 52.037 -0.146 0.000 0.642 29 A CB -0.935 17.958 19.000 -0.178 0.000 0.816 29 A HN 0.423 nan 8.150 nan 0.000 0.453 30 H N -1.228 117.797 119.070 -0.076 0.000 2.524 30 H HA 0.426 4.982 4.556 -0.000 0.000 0.280 30 H C 1.196 176.515 175.328 -0.015 0.000 1.018 30 H CA 0.525 56.538 56.048 -0.059 0.000 1.165 30 H CB -0.128 29.577 29.762 -0.094 0.000 1.411 30 H HN 0.831 nan 8.280 nan 0.000 0.569 34 S N -0.188 115.627 115.700 0.191 0.000 2.596 34 S HA 0.879 5.349 4.470 -0.000 0.000 0.270 34 S C -1.391 173.372 174.600 0.273 0.000 1.155 34 S CA -0.547 57.806 58.200 0.254 0.000 0.827 34 S CB 2.908 66.355 63.200 0.411 0.000 1.130 34 S HN 0.341 nan 8.310 nan 0.000 0.467 35 A N 0.996 123.989 122.820 0.288 0.000 2.486 35 A HA 0.933 5.253 4.320 -0.000 0.000 0.300 35 A C -0.312 177.506 177.584 0.390 0.000 1.048 35 A CA -0.386 51.878 52.037 0.379 0.000 0.696 35 A CB 1.535 20.843 19.000 0.514 0.000 1.278 35 A HN 1.865 nan 8.150 nan 0.000 0.405 36 T N -1.533 113.137 114.554 0.192 0.000 2.900 36 T HA 0.727 5.077 4.350 -0.000 0.000 0.295 36 T C -1.119 173.382 174.700 -0.330 0.000 1.044 36 T CA -0.716 61.392 62.100 0.014 0.000 0.995 36 T CB 1.397 70.281 68.868 0.026 0.000 1.072 36 T HN 1.708 nan 8.240 nan 0.000 0.473 37 V N 2.282 121.934 119.914 -0.436 0.000 2.769 37 V HA 0.718 4.838 4.120 -0.000 0.000 0.312 37 V C 0.102 176.030 176.094 -0.276 0.000 1.061 37 V CA -0.613 61.323 62.300 -0.606 0.000 0.931 37 V CB 2.312 33.455 31.823 -1.133 0.000 1.010 37 V HN 1.342 nan 8.190 nan 0.000 0.433 38 S N 3.517 119.098 115.700 -0.199 0.000 2.562 38 S HA 0.304 4.774 4.470 -0.000 0.000 0.281 38 S C -0.448 174.217 174.600 0.108 0.000 1.333 38 S CA -0.415 57.763 58.200 -0.037 0.000 1.052 38 S CB 0.955 64.129 63.200 -0.042 0.000 0.884 38 S HN 0.868 nan 8.310 nan 0.000 0.506 39 D N 0.831 121.336 120.400 0.174 0.000 2.414 39 D HA 0.452 5.092 4.640 -0.000 0.000 0.232 39 D C -0.580 175.944 176.300 0.374 0.000 1.070 39 D CA -0.484 53.667 54.000 0.252 0.000 0.839 39 D CB 0.405 41.344 40.800 0.232 0.000 1.079 39 D HN 0.852 nan 8.370 nan 0.000 0.521 40 H N 0.688 119.863 119.070 0.176 0.000 2.980 40 H HA 0.347 4.903 4.556 -0.000 0.000 0.367 40 H C -0.557 174.909 175.328 0.231 0.000 1.206 40 H CA -1.109 55.048 56.048 0.182 0.000 1.126 40 H CB 0.984 30.817 29.762 0.118 0.000 1.838 40 H HN 0.302 nan 8.280 nan 0.000 0.552 41 F N 0.678 120.684 119.950 0.093 0.000 2.446 41 F HA 0.153 4.680 4.527 -0.000 0.000 0.292 41 F C 0.117 175.914 175.800 -0.005 0.000 1.096 41 F CA 0.628 58.639 58.000 0.018 0.000 1.438 41 F CB 0.645 39.646 39.000 0.003 0.000 1.107 41 F HN 0.767 nan 8.300 nan 0.000 0.546 42 Q N 0.885 120.738 119.800 0.088 0.000 2.353 42 Q HA 0.432 4.772 4.340 -0.000 0.000 0.275 42 Q C -3.138 173.045 176.000 0.306 0.000 1.029 42 Q CA -2.348 53.492 55.803 0.061 0.000 0.848 42 Q CB 2.373 31.127 28.738 0.027 0.000 1.390 42 Q HN -0.091 nan 8.270 nan 0.000 0.401 47 Q N 2.175 121.614 119.800 -0.600 0.000 2.325 47 Q HA 0.398 4.738 4.340 -0.000 0.000 0.256 47 Q C 1.131 176.956 176.000 -0.293 0.000 1.142 47 Q CA 1.119 56.583 55.803 -0.567 0.000 0.902 47 Q CB -0.330 28.224 28.738 -0.307 0.000 1.350 47 Q HN 0.898 nan 8.270 nan 0.000 0.449 48 G N 2.651 111.283 108.800 -0.281 0.000 2.136 48 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.242 48 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.242 48 G C 0.329 175.192 174.900 -0.061 0.000 0.989 48 G CA -0.142 44.904 45.100 -0.090 0.000 0.682 48 G HN 0.955 nan 8.290 nan 0.000 0.522 49 G N -0.739 107.922 108.800 -0.232 0.000 2.444 49 G HA2 0.599 4.559 3.960 -0.000 0.000 0.268 49 G HA3 0.599 4.559 3.960 -0.000 0.000 0.268 49 G C -0.334 174.344 174.900 -0.370 0.000 1.203 49 G CA -0.245 44.765 45.100 -0.150 0.000 0.835 49 G HN 0.470 nan 8.290 nan 0.000 0.543 50 H N -0.553 118.566 119.070 0.082 0.000 2.977 50 H HA 0.646 5.202 4.556 -0.000 0.000 0.350 50 H C -0.682 174.689 175.328 0.072 0.000 1.238 50 H CA -0.276 55.811 56.048 0.064 0.000 1.124 50 H CB 2.455 32.261 29.762 0.074 0.000 1.866 50 H HN 0.738 nan 8.280 nan 0.000 0.550 51 A N 2.055 124.907 122.820 0.054 0.000 3.277 51 A HA 0.331 4.651 4.320 -0.000 0.000 0.281 51 A C -2.900 174.593 177.584 -0.152 0.000 1.179 51 A CA -0.994 50.862 52.037 -0.302 0.000 0.879 51 A CB -0.019 18.625 19.000 -0.594 0.000 1.374 51 A HN 0.205 nan 8.150 nan 0.000 0.590 52 P HA 0.241 nan 4.420 nan 0.000 0.271 52 P C -0.150 177.219 177.300 0.115 0.000 1.216 52 P CA -0.143 63.004 63.100 0.079 0.000 0.776 52 P CB 0.237 32.008 31.700 0.118 0.000 0.881 53 F N 3.024 122.990 119.950 0.028 0.000 2.571 53 F HA -0.050 4.477 4.527 -0.000 0.000 0.390 53 F C 1.710 177.582 175.800 0.120 0.000 1.043 53 F CA 0.230 58.275 58.000 0.077 0.000 1.164 53 F CB -0.041 39.018 39.000 0.098 0.000 1.049 53 F HN 0.374 nan 8.300 nan 0.000 0.552 54 S N 5.840 121.364 115.700 -0.294 0.000 2.365 54 S HA -0.246 4.224 4.470 -0.000 0.000 0.225 54 S C 1.944 176.360 174.600 -0.307 0.000 1.039 54 S CA 1.636 59.698 58.200 -0.230 0.000 1.033 54 S CB -0.712 62.403 63.200 -0.142 0.000 0.887 54 S HN 0.748 nan 8.310 nan 0.000 0.447 55 L N 1.232 121.952 121.223 -0.838 0.000 2.141 55 L HA -0.034 4.306 4.340 -0.000 0.000 0.209 55 L C 2.910 179.610 176.870 -0.283 0.000 1.094 55 L CA 1.249 55.731 54.840 -0.596 0.000 0.763 55 L CB -0.986 40.653 42.059 -0.700 0.000 0.908 55 L HN 0.369 nan 8.230 nan 0.000 0.437 56 S N -0.876 114.725 115.700 -0.164 0.000 2.368 56 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 56 S C 0.751 175.382 174.600 0.052 0.000 1.030 56 S CA 0.684 58.928 58.200 0.075 0.000 0.999 56 S CB -0.311 63.038 63.200 0.248 0.000 0.844 56 S HN 0.454 nan 8.310 nan 0.000 0.459 60 A N 1.447 124.135 122.820 -0.219 0.000 1.883 60 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 60 A C 2.294 179.669 177.584 -0.349 0.000 1.186 60 A CA 2.184 54.094 52.037 -0.212 0.000 0.624 60 A CB -1.046 17.866 19.000 -0.147 0.000 0.822 60 A HN 0.349 nan 8.150 nan 0.000 0.444 61 V N -0.020 119.548 119.914 -0.578 0.000 2.295 61 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 61 V C 2.851 178.588 176.094 -0.594 0.000 1.049 61 V CA 1.930 63.849 62.300 -0.635 0.000 1.024 61 V CB -1.555 29.658 31.823 -1.017 0.000 0.648 61 V HN 0.632 nan 8.190 nan 0.000 0.447 62 G N -0.373 107.935 108.800 -0.820 0.000 2.513 62 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.219 62 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.219 62 G C 1.510 175.890 174.900 -0.867 0.000 1.160 62 G CA 1.272 45.585 45.100 -1.312 0.000 0.767 62 G HN 0.519 nan 8.290 nan 0.000 0.571 63 E N 0.065 119.997 120.200 -0.447 0.000 2.274 63 E HA 0.027 4.377 4.350 -0.000 0.000 0.194 63 E C 2.442 178.994 176.600 -0.081 0.000 0.996 63 E CA 0.458 56.848 56.400 -0.017 0.000 0.840 63 E CB -0.000 29.738 29.700 0.064 0.000 0.772 63 E HN 0.235 nan 8.360 nan 0.000 0.491 64 R N -0.005 120.391 120.500 -0.172 0.000 2.334 64 R HA 0.147 4.487 4.340 -0.000 0.000 0.216 64 R C 0.271 176.490 176.300 -0.136 0.000 0.905 64 R CA 0.699 56.717 56.100 -0.136 0.000 1.064 64 R CB 0.356 30.568 30.300 -0.148 0.000 1.046 64 R HN 0.223 nan 8.270 nan 0.000 0.508 65 T N -3.030 111.423 114.554 -0.168 0.000 2.887 65 T HA 0.423 4.773 4.350 -0.000 0.000 0.292 65 T C 0.431 175.072 174.700 -0.099 0.000 1.087 65 T CA -0.838 61.177 62.100 -0.141 0.000 1.009 65 T CB 2.092 70.853 68.868 -0.180 0.000 1.203 65 T HN -0.210 nan 8.240 nan 0.000 0.518 66 N N -0.739 117.922 118.700 -0.066 0.000 2.419 66 N HA 0.194 4.934 4.740 -0.000 0.000 0.216 66 N C 1.391 176.891 175.510 -0.017 0.000 1.118 66 N CA 0.050 53.082 53.050 -0.030 0.000 0.850 66 N CB 0.708 39.180 38.487 -0.025 0.000 1.292 66 N HN 0.667 nan 8.380 nan 0.000 0.467 67 R N 0.131 120.617 120.500 -0.024 0.000 2.470 67 R HA 0.321 4.661 4.340 -0.000 0.000 0.210 67 R C -0.103 176.201 176.300 0.006 0.000 0.873 67 R CA -0.077 56.022 56.100 -0.003 0.000 1.015 67 R CB 0.463 30.765 30.300 0.002 0.000 1.348 67 R HN -0.056 nan 8.270 nan 0.000 0.650 68 L N 3.720 124.938 121.223 -0.009 0.000 2.706 68 L HA -0.092 4.248 4.340 -0.000 0.000 0.282 68 L C 0.127 177.018 176.870 0.035 0.000 1.219 68 L CA -0.120 54.731 54.840 0.019 0.000 0.935 68 L CB -0.070 41.983 42.059 -0.011 0.000 1.204 68 L HN 0.189 nan 8.230 nan 0.000 0.491 69 L N 6.029 127.316 121.223 0.106 0.000 2.453 69 L HA 0.298 4.638 4.340 -0.000 0.000 0.272 69 L C -0.393 176.575 176.870 0.164 0.000 1.182 69 L CA 0.655 55.591 54.840 0.160 0.000 0.858 69 L CB 0.438 42.645 42.059 0.247 0.000 1.120 69 L HN 0.358 nan 8.230 nan 0.000 0.474 70 L N 5.267 126.545 121.223 0.092 0.000 2.381 70 L HA 0.961 5.301 4.340 -0.000 0.000 0.268 70 L C 0.249 176.971 176.870 -0.246 0.000 0.997 70 L CA -0.279 54.556 54.840 -0.009 0.000 0.818 70 L CB 1.929 43.890 42.059 -0.164 0.000 1.310 70 L HN 0.843 nan 8.230 nan 0.000 0.416 71 G N -0.002 108.559 108.800 -0.398 0.000 2.430 71 G HA2 0.477 4.437 3.960 -0.000 0.000 0.300 71 G HA3 0.477 4.437 3.960 -0.000 0.000 0.300 71 G C -1.228 173.376 174.900 -0.494 0.000 1.330 71 G CA -0.382 44.129 45.100 -0.982 0.000 0.813 71 G HN 0.497 nan 8.290 nan 0.000 0.487 72 T N -1.912 112.388 114.554 -0.424 0.000 2.882 72 T HA 0.656 5.006 4.350 -0.000 0.000 0.287 72 T C 0.018 174.695 174.700 -0.039 0.000 0.992 72 T CA -0.380 61.645 62.100 -0.125 0.000 1.076 72 T CB 1.761 70.632 68.868 0.004 0.000 0.961 72 T HN 1.085 nan 8.240 nan 0.000 0.490 73 S N 1.892 117.575 115.700 -0.027 0.000 2.293 73 S HA 0.534 5.004 4.470 -0.000 0.000 0.154 73 S C -0.415 174.171 174.600 -0.022 0.000 1.602 73 S CA -0.674 57.524 58.200 -0.004 0.000 1.260 73 S CB -0.636 62.538 63.200 -0.044 0.000 1.270 73 S HN 0.930 nan 8.310 nan 0.000 0.416 74 V N 1.778 121.709 119.914 0.028 0.000 3.155 74 V HA 0.784 4.904 4.120 -0.000 0.000 0.313 74 V C -0.594 175.561 176.094 0.102 0.000 1.162 74 V CA -1.193 61.145 62.300 0.063 0.000 1.048 74 V CB 1.823 33.694 31.823 0.079 0.000 1.092 74 V HN 0.567 nan 8.190 nan 0.000 0.447 75 L N 0.541 121.827 121.223 0.106 0.000 2.334 75 L HA 0.750 5.090 4.340 -0.000 0.000 0.276 75 L C -0.083 176.896 176.870 0.180 0.000 1.014 75 L CA -0.090 54.848 54.840 0.164 0.000 0.815 75 L CB 2.215 44.331 42.059 0.094 0.000 1.268 75 L HN 0.901 nan 8.230 nan 0.000 0.428 76 T N 5.212 119.937 114.554 0.286 0.000 2.747 76 T HA 0.321 4.671 4.350 -0.000 0.000 0.301 76 T C -2.165 172.719 174.700 0.306 0.000 0.952 76 T CA -0.866 61.406 62.100 0.286 0.000 0.983 76 T CB 0.773 69.850 68.868 0.349 0.000 0.930 76 T HN 0.500 nan 8.240 nan 0.000 0.494 77 P HA 0.175 nan 4.420 nan 0.000 0.249 77 P C 0.808 178.053 177.300 -0.093 0.000 1.583 77 P CA -0.195 62.928 63.100 0.039 0.000 0.988 77 P CB -0.088 31.562 31.700 -0.083 0.000 1.530 78 T N -6.104 108.421 114.554 -0.047 0.000 2.958 78 T HA 0.279 4.629 4.350 -0.000 0.000 0.256 78 T C 0.887 175.353 174.700 -0.391 0.000 0.983 78 T CA 0.104 62.025 62.100 -0.298 0.000 0.924 78 T CB -0.275 68.341 68.868 -0.420 0.000 1.136 78 T HN -0.118 nan 8.240 nan 0.000 0.506 79 F N 1.857 121.878 119.950 0.119 0.000 2.129 79 F HA 0.408 4.935 4.527 -0.000 0.000 0.234 79 F C 2.474 178.335 175.800 0.100 0.000 1.092 79 F CA -0.400 57.663 58.000 0.105 0.000 1.242 79 F CB -0.051 38.966 39.000 0.028 0.000 1.604 79 F HN -0.143 nan 8.300 nan 0.000 0.527 80 R N -0.057 120.568 120.500 0.208 0.000 2.189 80 R HA -0.057 4.283 4.340 -0.000 0.000 0.218 80 R C -0.540 175.762 176.300 0.003 0.000 1.074 80 R CA 1.068 57.172 56.100 0.007 0.000 0.991 80 R CB -0.785 29.387 30.300 -0.213 0.000 0.883 80 R HN 0.225 nan 8.270 nan 0.000 0.457 81 Y N 2.242 122.631 120.300 0.149 0.000 2.341 81 Y HA 0.222 4.772 4.550 -0.000 0.000 0.340 81 Y C 0.069 175.997 175.900 0.046 0.000 0.997 81 Y CA -2.121 56.049 58.100 0.117 0.000 1.149 81 Y CB 0.765 39.304 38.460 0.132 0.000 1.171 81 Y HN 0.019 nan 8.280 nan 0.000 0.494 82 N N 6.290 125.113 118.700 0.205 0.000 2.452 82 N HA 0.007 4.747 4.740 -0.000 0.000 0.266 82 N C -1.741 173.760 175.510 -0.016 0.000 1.209 82 N CA -1.120 51.976 53.050 0.076 0.000 0.929 82 N CB 1.250 39.793 38.487 0.094 0.000 1.063 82 N HN 0.330 nan 8.380 nan 0.000 0.472 83 P HA -0.095 nan 4.420 nan 0.000 0.222 83 P C 0.759 177.937 177.300 -0.204 0.000 1.147 83 P CA 0.869 63.814 63.100 -0.260 0.000 0.790 83 P CB 0.178 31.576 31.700 -0.503 0.000 0.780 84 A N -0.054 122.676 122.820 -0.150 0.000 1.930 84 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 84 A C 2.371 179.943 177.584 -0.020 0.000 1.175 84 A CA 1.446 53.418 52.037 -0.108 0.000 0.627 84 A CB -1.457 17.505 19.000 -0.063 0.000 0.815 84 A HN 0.076 nan 8.150 nan 0.000 0.443 85 V N 0.489 120.419 119.914 0.027 0.000 2.453 85 V HA -0.172 3.948 4.120 -0.000 0.000 0.247 85 V C 2.365 178.528 176.094 0.115 0.000 1.048 85 V CA 1.276 63.627 62.300 0.085 0.000 1.049 85 V CB -0.599 31.294 31.823 0.116 0.000 0.672 85 V HN 0.482 nan 8.190 nan 0.000 0.457 86 I N 0.993 121.612 120.570 0.082 0.000 2.226 86 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 86 I C 2.734 179.004 176.117 0.256 0.000 1.100 86 I CA 1.938 63.322 61.300 0.139 0.000 1.374 86 I CB -1.600 36.398 38.000 -0.003 0.000 1.057 86 I HN 0.313 nan 8.210 nan 0.000 0.413 87 A N 0.176 123.057 122.820 0.101 0.000 1.908 87 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 87 A C 2.371 180.215 177.584 0.434 0.000 1.181 87 A CA 1.904 54.051 52.037 0.183 0.000 0.627 87 A CB -0.736 18.052 19.000 -0.352 0.000 0.818 87 A HN 0.560 nan 8.150 nan 0.000 0.445 88 Q N -0.578 119.365 119.800 0.238 0.000 2.046 88 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 88 Q C 2.232 178.363 176.000 0.219 0.000 0.975 88 Q CA 1.479 57.414 55.803 0.220 0.000 0.836 88 Q CB -0.339 28.486 28.738 0.145 0.000 0.896 88 Q HN 0.576 nan 8.270 nan 0.000 0.428 89 A N 0.048 122.996 122.820 0.213 0.000 1.908 89 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 89 A C 1.737 179.363 177.584 0.070 0.000 1.181 89 A CA 1.340 53.449 52.037 0.120 0.000 0.627 89 A CB -0.854 18.201 19.000 0.091 0.000 0.818 89 A HN 0.496 nan 8.150 nan 0.000 0.445 90 F N -0.484 119.531 119.950 0.109 0.000 2.335 90 F HA 0.126 4.652 4.527 -0.000 0.000 0.296 90 F C 2.690 178.478 175.800 -0.019 0.000 1.091 90 F CA 0.597 58.624 58.000 0.045 0.000 1.399 90 F CB -0.104 38.941 39.000 0.074 0.000 1.067 90 F HN 0.259 nan 8.300 nan 0.000 0.520 91 A N -0.319 122.648 122.820 0.245 0.000 1.883 91 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 91 A C 1.660 179.260 177.584 0.028 0.000 1.186 91 A CA 1.621 53.699 52.037 0.069 0.000 0.624 91 A CB -1.189 17.950 19.000 0.233 0.000 0.822 91 A HN 0.232 nan 8.150 nan 0.000 0.444 95 C N 1.220 120.450 119.300 -0.117 0.000 2.466 95 C HA 0.243 4.703 4.460 -0.000 0.000 0.278 95 C C 2.734 177.593 174.990 -0.219 0.000 1.288 95 C CA 1.038 59.980 59.018 -0.126 0.000 1.722 95 C CB -1.102 26.583 27.740 -0.091 0.000 2.017 95 C HN 0.452 nan 8.230 nan 0.000 0.488 96 L N -0.815 120.175 121.223 -0.388 0.000 2.083 96 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 96 L C 0.241 176.525 176.870 -0.976 0.000 1.083 96 L CA 1.524 55.907 54.840 -0.761 0.000 0.752 96 L CB -0.349 41.024 42.059 -1.144 0.000 0.899 96 L HN 0.426 nan 8.230 nan 0.000 0.433 97 Y N -1.531 118.732 120.300 -0.061 0.000 2.748 97 Y HA 0.374 4.924 4.550 -0.000 0.000 0.359 97 Y C -2.329 173.547 175.900 -0.040 0.000 1.030 97 Y CA -3.772 54.294 58.100 -0.057 0.000 1.169 97 Y CB -0.391 38.022 38.460 -0.079 0.000 1.127 97 Y HN -0.126 nan 8.280 nan 0.000 0.644 98 P HA -0.020 nan 4.420 nan 0.000 0.261 98 P C 0.136 177.462 177.300 0.043 0.000 1.183 98 P CA 0.822 63.932 63.100 0.016 0.000 0.761 98 P CB 0.399 32.098 31.700 -0.001 0.000 0.785 99 N N 1.949 120.672 118.700 0.038 0.000 2.741 99 N HA -0.207 4.533 4.740 -0.000 0.000 0.251 99 N C 0.266 175.824 175.510 0.080 0.000 1.112 99 N CA 0.844 53.926 53.050 0.052 0.000 0.750 99 N CB -1.090 37.423 38.487 0.043 0.000 1.119 99 N HN 0.597 nan 8.380 nan 0.000 0.561 100 R N -0.514 120.041 120.500 0.093 0.000 2.549 100 R HA 0.271 4.611 4.340 -0.000 0.000 0.361 100 R C -0.424 175.942 176.300 0.109 0.000 0.969 100 R CA 0.002 56.163 56.100 0.103 0.000 1.158 100 R CB 1.308 31.661 30.300 0.088 0.000 1.456 100 R HN -0.076 nan 8.270 nan 0.000 0.540 101 V N 2.082 122.065 119.914 0.115 0.000 2.495 101 V HA 0.492 4.612 4.120 -0.000 0.000 0.298 101 V C -0.607 175.592 176.094 0.176 0.000 1.031 101 V CA -0.878 61.480 62.300 0.097 0.000 0.871 101 V CB 1.420 33.286 31.823 0.071 0.000 0.988 101 V HN 0.134 nan 8.190 nan 0.000 0.432 102 F N 3.940 123.920 119.950 0.050 0.000 2.603 102 F HA 0.878 5.405 4.527 -0.000 0.000 0.317 102 F C -1.209 174.626 175.800 0.057 0.000 1.066 102 F CA -1.640 56.364 58.000 0.007 0.000 0.941 102 F CB 1.721 40.610 39.000 -0.185 0.000 1.291 102 F HN 0.369 nan 8.300 nan 0.000 0.472 103 L N 2.942 124.186 121.223 0.034 0.000 2.262 103 L HA 0.747 5.087 4.340 -0.000 0.000 0.288 103 L C -0.100 176.842 176.870 0.120 0.000 1.035 103 L CA -0.255 54.410 54.840 -0.292 0.000 0.820 103 L CB 0.625 42.319 42.059 -0.609 0.000 1.204 103 L HN 0.917 nan 8.230 nan 0.000 0.424 104 G N 5.354 114.197 108.800 0.072 0.000 2.319 104 G HA2 0.553 4.513 3.960 -0.000 0.000 0.308 104 G HA3 0.553 4.513 3.960 -0.000 0.000 0.308 104 G C -0.810 174.146 174.900 0.093 0.000 1.117 104 G CA -0.163 45.079 45.100 0.237 0.000 0.903 104 G HN 0.807 nan 8.290 nan 0.000 0.436 105 V N 1.062 121.047 119.914 0.118 0.000 2.769 105 V HA 1.045 5.165 4.120 -0.000 0.000 0.312 105 V C 0.356 176.517 176.094 0.112 0.000 1.061 105 V CA -0.305 62.052 62.300 0.095 0.000 0.931 105 V CB 1.604 33.478 31.823 0.086 0.000 1.010 105 V HN 0.997 nan 8.190 nan 0.000 0.433 106 G N 1.014 109.882 108.800 0.113 0.000 2.798 106 G HA2 0.556 4.516 3.960 -0.000 0.000 0.286 106 G HA3 0.556 4.516 3.960 -0.000 0.000 0.286 106 G C 0.427 175.392 174.900 0.107 0.000 1.389 106 G CA 0.112 45.276 45.100 0.107 0.000 0.894 106 G HN 1.239 nan 8.290 nan 0.000 0.488 107 T N -2.861 111.734 114.554 0.069 0.000 3.067 107 T HA 0.463 4.813 4.350 -0.000 0.000 0.261 107 T C 1.208 176.010 174.700 0.170 0.000 1.110 107 T CA 1.063 63.184 62.100 0.034 0.000 1.113 107 T CB -0.199 68.579 68.868 -0.150 0.000 0.917 107 T HN 2.354 nan 8.240 nan 0.000 0.499 108 G N 0.437 109.377 108.800 0.234 0.000 2.539 108 G HA2 0.200 4.160 3.960 -0.000 0.000 0.686 108 G HA3 0.200 4.160 3.960 -0.000 0.000 0.686 108 G C -1.724 173.420 174.900 0.407 0.000 1.258 108 G CA -1.133 44.185 45.100 0.363 0.000 0.846 108 G HN 0.359 nan 8.290 nan 0.000 0.647 109 E N 0.109 120.450 120.200 0.235 0.000 2.218 109 E HA 0.677 5.027 4.350 -0.000 0.000 0.263 109 E C 1.083 177.297 176.600 -0.643 0.000 0.879 109 E CA 0.022 56.419 56.400 -0.005 0.000 0.762 109 E CB 1.554 31.265 29.700 0.019 0.000 1.166 109 E HN 1.276 nan 8.360 nan 0.000 0.415 110 A N 3.067 125.053 122.820 -1.389 0.000 1.971 110 A HA -0.263 4.057 4.320 -0.000 0.000 0.222 110 A C 1.850 178.919 177.584 -0.859 0.000 1.182 110 A CA 1.788 52.657 52.037 -1.946 0.000 0.649 110 A CB -0.509 17.505 19.000 -1.643 0.000 0.818 110 A HN 0.667 nan 8.150 nan 0.000 0.458 111 L N 0.134 121.067 121.223 -0.484 0.000 1.989 111 L HA -0.222 4.118 4.340 -0.000 0.000 0.211 111 L C 2.166 178.946 176.870 -0.150 0.000 1.071 111 L CA 2.325 57.022 54.840 -0.238 0.000 0.749 111 L CB -0.554 41.428 42.059 -0.129 0.000 0.890 111 L HN 0.381 nan 8.230 nan 0.000 0.431 112 N N -0.352 118.282 118.700 -0.111 0.000 2.069 112 N HA -0.186 4.554 4.740 -0.000 0.000 0.191 112 N C 1.726 177.152 175.510 -0.141 0.000 1.031 112 N CA 1.590 54.629 53.050 -0.018 0.000 0.852 112 N CB -0.285 38.229 38.487 0.044 0.000 1.018 112 N HN 0.442 nan 8.380 nan 0.000 0.423 113 E N 0.518 120.564 120.200 -0.257 0.000 2.086 113 E HA 0.051 4.401 4.350 -0.000 0.000 0.190 113 E C 2.308 178.844 176.600 -0.107 0.000 0.975 113 E CA 0.196 56.471 56.400 -0.209 0.000 0.813 113 E CB -0.292 29.214 29.700 -0.322 0.000 0.768 113 E HN 0.362 nan 8.360 nan 0.000 0.457 114 I N 1.718 122.187 120.570 -0.168 0.000 2.226 114 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 114 I C 2.458 178.537 176.117 -0.063 0.000 1.100 114 I CA 1.243 62.517 61.300 -0.044 0.000 1.374 114 I CB -0.316 37.636 38.000 -0.080 0.000 1.057 114 I HN -0.006 nan 8.210 nan 0.000 0.413 115 A N 0.228 122.987 122.820 -0.102 0.000 1.940 115 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 115 A C 2.255 179.717 177.584 -0.203 0.000 1.176 115 A CA 2.363 54.349 52.037 -0.085 0.000 0.631 115 A CB -1.231 17.785 19.000 0.027 0.000 0.814 115 A HN 0.515 nan 8.150 nan 0.000 0.446 116 T N -4.467 109.881 114.554 -0.345 0.000 3.188 116 T HA 0.446 4.796 4.350 -0.000 0.000 0.250 116 T C 1.047 175.637 174.700 -0.183 0.000 1.077 116 T CA 0.943 62.776 62.100 -0.444 0.000 0.967 116 T CB 0.121 68.596 68.868 -0.655 0.000 1.006 116 T HN 1.676 nan 8.240 nan 0.000 0.552 117 G N 0.511 109.263 108.800 -0.079 0.000 2.159 117 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.170 117 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.170 117 G C -0.260 174.668 174.900 0.047 0.000 1.007 117 G CA -0.448 44.640 45.100 -0.019 0.000 0.672 117 G HN 0.611 nan 8.290 nan 0.000 0.507 118 Y N 2.517 122.808 120.300 -0.015 0.000 2.632 118 Y HA 0.456 5.006 4.550 -0.000 0.000 0.329 118 Y C 0.646 176.576 175.900 0.051 0.000 1.174 118 Y CA 0.317 58.448 58.100 0.051 0.000 1.469 118 Y CB 0.447 38.955 38.460 0.079 0.000 1.242 118 Y HN 0.357 nan 8.280 nan 0.000 0.540 119 E N 3.977 123.785 120.200 -0.653 0.000 2.222 119 E HA 0.563 4.913 4.350 -0.000 0.000 0.272 119 E C 0.158 176.440 176.600 -0.530 0.000 0.982 119 E CA -0.147 55.998 56.400 -0.425 0.000 0.842 119 E CB 1.326 30.882 29.700 -0.241 0.000 1.144 119 E HN 1.007 nan 8.360 nan 0.000 0.397 120 G N 0.916 109.589 108.800 -0.210 0.000 2.796 120 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.571 120 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.571 120 G C -0.267 174.661 174.900 0.047 0.000 1.370 120 G CA -0.633 44.413 45.100 -0.090 0.000 0.856 120 G HN 0.734 nan 8.290 nan 0.000 0.538 121 A N 0.258 123.146 122.820 0.114 0.000 2.511 121 A HA 0.413 4.733 4.320 -0.000 0.000 0.242 121 A C 0.642 178.434 177.584 0.348 0.000 1.069 121 A CA 0.626 52.780 52.037 0.195 0.000 0.763 121 A CB 0.133 19.210 19.000 0.129 0.000 1.001 121 A HN 1.723 nan 8.150 nan 0.000 0.498 122 W N 5.103 126.494 121.300 0.152 0.000 2.591 122 W HA 0.214 4.874 4.660 -0.000 0.000 0.330 122 W C -2.397 174.149 176.519 0.045 0.000 1.435 122 W CA -1.741 55.649 57.345 0.074 0.000 1.350 122 W CB 0.162 29.616 29.460 -0.010 0.000 1.434 122 W HN 0.473 nan 8.180 nan 0.000 0.553 123 P HA -0.113 nan 4.420 nan 0.000 0.265 123 P C -0.127 176.879 177.300 -0.490 0.000 1.187 123 P CA 0.755 63.595 63.100 -0.433 0.000 0.766 123 P CB 0.516 31.977 31.700 -0.399 0.000 0.820 124 E N 1.655 121.741 120.200 -0.190 0.000 2.404 124 E HA -0.046 4.304 4.350 -0.000 0.000 0.261 124 E C 0.923 177.492 176.600 -0.050 0.000 1.074 124 E CA -0.084 56.277 56.400 -0.064 0.000 0.917 124 E CB 0.205 29.919 29.700 0.022 0.000 0.965 124 E HN 0.427 nan 8.360 nan 0.000 0.433 125 F N 2.651 122.556 119.950 -0.075 0.000 2.082 125 F HA -0.357 4.170 4.527 -0.000 0.000 0.298 125 F C 2.379 178.187 175.800 0.012 0.000 1.091 125 F CA 2.452 60.424 58.000 -0.046 0.000 1.230 125 F CB 0.010 38.998 39.000 -0.019 0.000 0.983 125 F HN 0.455 nan 8.300 nan 0.000 0.485 126 K N 0.226 120.699 120.400 0.121 0.000 2.063 126 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 126 K C 2.277 178.827 176.600 -0.082 0.000 1.048 126 K CA 1.911 58.237 56.287 0.065 0.000 0.928 126 K CB -0.444 32.120 32.500 0.107 0.000 0.713 126 K HN 0.505 nan 8.250 nan 0.000 0.442 127 E N 0.229 120.369 120.200 -0.100 0.000 2.106 127 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 127 E C 1.986 178.417 176.600 -0.281 0.000 0.984 127 E CA 0.820 57.128 56.400 -0.153 0.000 0.806 127 E CB 0.161 29.791 29.700 -0.116 0.000 0.750 127 E HN 0.287 nan 8.360 nan 0.000 0.458 128 R N -0.256 120.074 120.500 -0.282 0.000 2.096 128 R HA -0.130 4.210 4.340 -0.000 0.000 0.235 128 R C 2.347 178.504 176.300 -0.238 0.000 1.127 128 R CA 1.092 57.037 56.100 -0.258 0.000 0.968 128 R CB -0.429 29.706 30.300 -0.275 0.000 0.861 128 R HN 0.228 nan 8.270 nan 0.000 0.440 129 F N 1.719 121.332 119.950 -0.562 0.000 2.102 129 F HA -0.068 4.459 4.527 -0.000 0.000 0.298 129 F C 2.260 177.847 175.800 -0.355 0.000 1.105 129 F CA 1.091 58.784 58.000 -0.512 0.000 1.239 129 F CB -0.820 37.789 39.000 -0.652 0.000 0.991 129 F HN -0.037 nan 8.300 nan 0.000 0.474 130 A N 0.520 123.182 122.820 -0.264 0.000 1.898 130 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 130 A C 2.390 179.881 177.584 -0.155 0.000 1.181 130 A CA 1.445 53.337 52.037 -0.242 0.000 0.620 130 A CB -0.705 18.250 19.000 -0.074 0.000 0.819 130 A HN 0.403 nan 8.150 nan 0.000 0.442 131 R N -1.150 119.131 120.500 -0.365 0.000 2.096 131 R HA -0.167 4.173 4.340 -0.000 0.000 0.240 131 R C 2.113 178.360 176.300 -0.088 0.000 1.139 131 R CA 1.594 57.464 56.100 -0.384 0.000 0.952 131 R CB -0.588 29.321 30.300 -0.652 0.000 0.854 131 R HN 0.493 nan 8.270 nan 0.000 0.436 132 L N 1.226 122.384 121.223 -0.107 0.000 1.994 132 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 132 L C 2.142 178.999 176.870 -0.022 0.000 1.071 132 L CA 1.774 56.597 54.840 -0.028 0.000 0.745 132 L CB -0.372 41.713 42.059 0.043 0.000 0.892 132 L HN 0.029 nan 8.230 nan 0.000 0.431 133 R N -0.517 119.887 120.500 -0.161 0.000 2.096 133 R HA -0.237 4.103 4.340 -0.000 0.000 0.240 133 R C 2.270 178.573 176.300 0.005 0.000 1.139 133 R CA 1.877 57.845 56.100 -0.221 0.000 0.952 133 R CB -0.527 29.468 30.300 -0.508 0.000 0.854 133 R HN 0.598 nan 8.270 nan 0.000 0.436 134 E N 0.743 120.978 120.200 0.059 0.000 2.072 134 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 134 E C 1.994 178.675 176.600 0.134 0.000 0.985 134 E CA 1.621 58.145 56.400 0.207 0.000 0.801 134 E CB 0.031 29.952 29.700 0.368 0.000 0.750 134 E HN 0.311 nan 8.360 nan 0.000 0.452 135 S N -0.115 115.608 115.700 0.039 0.000 2.382 135 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 135 S C 2.096 176.567 174.600 -0.214 0.000 1.027 135 S CA 1.317 59.386 58.200 -0.219 0.000 0.991 135 S CB -0.514 62.459 63.200 -0.377 0.000 0.823 135 S HN 0.179 nan 8.310 nan 0.000 0.469 136 V N 2.168 122.041 119.914 -0.069 0.000 2.358 136 V HA -0.007 4.113 4.120 -0.000 0.000 0.246 136 V C 2.933 178.978 176.094 -0.081 0.000 1.047 136 V CA 1.792 64.073 62.300 -0.032 0.000 1.035 136 V CB -1.610 30.310 31.823 0.161 0.000 0.658 136 V HN 0.671 nan 8.190 nan 0.000 0.452 137 G N -0.463 108.322 108.800 -0.025 0.000 2.402 137 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.216 137 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.216 137 G C 0.966 175.756 174.900 -0.184 0.000 1.162 137 G CA 0.479 45.568 45.100 -0.019 0.000 0.777 137 G HN 0.424 nan 8.290 nan 0.000 0.539 141 Q N 1.134 120.848 119.800 -0.144 0.000 2.084 141 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 141 Q C 1.958 177.901 176.000 -0.095 0.000 0.978 141 Q CA 1.485 57.245 55.803 -0.071 0.000 0.844 141 Q CB 0.067 28.777 28.738 -0.047 0.000 0.898 141 Q HN 0.305 nan 8.270 nan 0.000 0.426 142 L N -0.521 120.566 121.223 -0.226 0.000 2.042 142 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 142 L C 2.078 178.917 176.870 -0.051 0.000 1.076 142 L CA 0.997 55.715 54.840 -0.203 0.000 0.749 142 L CB -0.445 41.412 42.059 -0.335 0.000 0.893 142 L HN 0.443 nan 8.230 nan 0.000 0.432 143 W N -0.107 121.181 121.300 -0.020 0.000 2.721 143 W HA -0.060 4.600 4.660 -0.000 0.000 0.245 143 W C 2.789 179.303 176.519 -0.008 0.000 1.276 143 W CA 0.986 58.327 57.345 -0.007 0.000 1.342 143 W CB -1.303 28.162 29.460 0.008 0.000 1.135 143 W HN 0.363 nan 8.180 nan 0.000 0.654 144 S N -0.126 115.678 115.700 0.173 0.000 2.419 144 S HA 0.035 4.504 4.470 -0.000 0.000 0.233 144 S C 1.986 176.622 174.600 0.061 0.000 1.016 144 S CA 1.434 59.693 58.200 0.099 0.000 0.974 144 S CB -0.451 62.784 63.200 0.058 0.000 0.786 144 S HN 0.404 nan 8.310 nan 0.000 0.492 145 G N 0.688 109.515 108.800 0.044 0.000 2.176 145 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.253 145 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.253 145 G C -0.327 174.522 174.900 -0.085 0.000 0.979 145 G CA 0.215 45.304 45.100 -0.018 0.000 0.641 145 G HN 0.579 nan 8.290 nan 0.000 0.530 146 D N -0.254 120.115 120.400 -0.052 0.000 2.387 146 D HA 0.461 5.101 4.640 -0.000 0.000 0.251 146 D C 0.858 177.117 176.300 -0.068 0.000 1.141 146 D CA -0.574 53.390 54.000 -0.060 0.000 0.987 146 D CB 0.583 41.370 40.800 -0.021 0.000 1.116 146 D HN 0.327 nan 8.370 nan 0.000 0.491 147 R N 0.329 120.796 120.500 -0.055 0.000 2.442 147 R HA 0.286 4.626 4.340 -0.000 0.000 0.291 147 R C -1.122 175.177 176.300 -0.002 0.000 1.069 147 R CA -0.140 55.942 56.100 -0.030 0.000 1.022 147 R CB 0.242 30.535 30.300 -0.010 0.000 0.976 147 R HN 0.124 nan 8.270 nan 0.000 0.443 148 V N 4.651 124.570 119.914 0.009 0.000 2.487 148 V HA 0.235 4.355 4.120 -0.000 0.000 0.298 148 V C -0.615 175.521 176.094 0.069 0.000 1.028 148 V CA -0.810 61.513 62.300 0.039 0.000 0.860 148 V CB 1.880 33.716 31.823 0.021 0.000 0.991 148 V HN 0.789 nan 8.190 nan 0.000 0.427 149 D N 4.029 124.481 120.400 0.087 0.000 2.303 149 D HA 0.485 5.125 4.640 -0.000 0.000 0.236 149 D C -1.118 175.279 176.300 0.162 0.000 1.068 149 D CA 0.037 54.095 54.000 0.098 0.000 0.830 149 D CB 2.379 43.209 40.800 0.050 0.000 1.109 149 D HN 0.409 nan 8.370 nan 0.000 0.496 150 F N 1.805 121.754 119.950 -0.002 0.000 2.547 150 F HA 0.240 4.767 4.527 -0.000 0.000 0.316 150 F C -1.017 174.783 175.800 0.001 0.000 1.121 150 F CA -0.771 57.228 58.000 -0.001 0.000 0.911 150 F CB 1.864 40.866 39.000 0.003 0.000 1.179 150 F HN -0.001 nan 8.300 nan 0.000 0.443 151 D N 4.172 124.313 120.400 -0.430 0.000 2.363 151 D HA 0.357 4.996 4.640 -0.000 0.000 0.258 151 D C -0.102 175.925 176.300 -0.456 0.000 1.259 151 D CA -0.018 53.817 54.000 -0.276 0.000 0.921 151 D CB 0.933 41.630 40.800 -0.171 0.000 1.201 151 D HN 0.735 nan 8.370 nan 0.000 0.524 152 G N 0.779 109.343 108.800 -0.394 0.000 2.557 152 G HA2 0.178 4.138 3.960 -0.000 0.000 0.302 152 G HA3 0.178 4.138 3.960 -0.000 0.000 0.302 152 G C 0.732 175.481 174.900 -0.253 0.000 1.311 152 G CA -0.419 44.502 45.100 -0.298 0.000 1.030 152 G HN 0.251 nan 8.290 nan 0.000 0.509 153 D N -1.095 119.079 120.400 -0.378 0.000 2.264 153 D HA -0.046 4.594 4.640 -0.000 0.000 0.208 153 D C 1.208 177.034 176.300 -0.791 0.000 0.966 153 D CA 1.449 55.058 54.000 -0.653 0.000 0.864 153 D CB 0.187 40.417 40.800 -0.950 0.000 0.933 153 D HN 0.448 nan 8.370 nan 0.000 0.499 154 Y N -1.866 118.258 120.300 -0.294 0.000 2.701 154 Y HA 0.175 4.725 4.550 -0.000 0.000 0.275 154 Y C 0.264 175.694 175.900 -0.783 0.000 1.133 154 Y CA -0.244 57.473 58.100 -0.638 0.000 1.241 154 Y CB 0.259 38.106 38.460 -1.021 0.000 1.389 154 Y HN -0.194 nan 8.280 nan 0.000 0.486 155 Y N -0.063 120.379 120.300 0.237 0.000 2.562 155 Y HA 0.733 5.283 4.550 -0.000 0.000 0.343 155 Y C -0.114 175.958 175.900 0.287 0.000 1.025 155 Y CA -1.996 56.222 58.100 0.197 0.000 1.082 155 Y CB 1.643 40.169 38.460 0.111 0.000 1.264 155 Y HN -0.297 nan 8.280 nan 0.000 0.478 156 R N 1.124 121.848 120.500 0.374 0.000 2.668 156 R HA 0.802 5.142 4.340 -0.000 0.000 0.272 156 R C -2.267 174.165 176.300 0.220 0.000 1.019 156 R CA -0.697 55.584 56.100 0.303 0.000 0.894 156 R CB 1.843 32.239 30.300 0.160 0.000 1.228 156 R HN 0.788 nan 8.270 nan 0.000 0.460 157 L N 2.265 123.617 121.223 0.215 0.000 2.445 157 L HA 0.522 4.862 4.340 -0.000 0.000 0.262 157 L C -0.939 175.998 176.870 0.112 0.000 0.974 157 L CA -0.805 54.112 54.840 0.128 0.000 0.822 157 L CB 2.392 44.510 42.059 0.099 0.000 1.339 157 L HN 0.453 nan 8.230 nan 0.000 0.409 158 K N 1.725 122.173 120.400 0.079 0.000 2.507 158 K HA 0.423 4.743 4.320 -0.000 0.000 0.253 158 K C 0.535 177.170 176.600 0.058 0.000 0.969 158 K CA 0.002 56.327 56.287 0.064 0.000 0.908 158 K CB 1.475 34.007 32.500 0.053 0.000 1.127 158 K HN 0.814 nan 8.250 nan 0.000 0.437 159 G N 2.713 111.546 108.800 0.054 0.000 2.321 159 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.287 159 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.287 159 G C 0.049 174.982 174.900 0.055 0.000 1.018 159 G CA 0.596 45.726 45.100 0.050 0.000 0.855 159 G HN 0.746 nan 8.290 nan 0.000 0.507 160 A N -0.449 122.400 122.820 0.048 0.000 2.331 160 A HA 0.830 5.150 4.320 -0.000 0.000 0.283 160 A C 0.553 178.144 177.584 0.011 0.000 1.142 160 A CA 0.581 52.646 52.037 0.046 0.000 0.812 160 A CB 0.987 20.006 19.000 0.032 0.000 1.074 160 A HN 0.998 nan 8.150 nan 0.000 0.497 161 S N 1.019 116.727 115.700 0.014 0.000 2.570 161 S HA 0.597 5.067 4.470 -0.000 0.000 0.286 161 S C -0.697 173.890 174.600 -0.022 0.000 1.099 161 S CA -0.528 57.611 58.200 -0.102 0.000 0.913 161 S CB 1.268 64.236 63.200 -0.387 0.000 1.085 161 S HN 0.524 nan 8.310 nan 0.000 0.480 162 I N 2.935 123.480 120.570 -0.040 0.000 2.307 162 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 162 I C 0.094 176.206 176.117 -0.007 0.000 1.021 162 I CA -0.241 61.099 61.300 0.067 0.000 1.224 162 I CB 0.205 38.287 38.000 0.137 0.000 1.376 162 I HN 0.775 nan 8.210 nan 0.000 0.470 163 Y N 2.985 123.321 120.300 0.060 0.000 2.373 163 Y HA -0.059 4.491 4.550 -0.000 0.000 0.293 163 Y C 0.679 176.606 175.900 0.045 0.000 1.129 163 Y CA 0.995 59.123 58.100 0.046 0.000 1.226 163 Y CB 0.273 38.754 38.460 0.035 0.000 1.000 163 Y HN 0.448 nan 8.280 nan 0.000 0.549 164 D N 0.857 121.359 120.400 0.170 0.000 2.462 164 D HA 0.282 4.922 4.640 -0.000 0.000 0.249 164 D C -0.996 175.356 176.300 0.086 0.000 1.117 164 D CA 0.025 54.088 54.000 0.106 0.000 0.900 164 D CB 1.415 42.267 40.800 0.088 0.000 1.039 164 D HN -0.110 nan 8.370 nan 0.000 0.516 165 V N 0.243 120.196 119.914 0.065 0.000 2.495 165 V HA 0.607 4.727 4.120 -0.000 0.000 0.298 165 V C -2.423 173.674 176.094 0.004 0.000 1.031 165 V CA -2.017 60.316 62.300 0.055 0.000 0.871 165 V CB 1.799 33.676 31.823 0.090 0.000 0.988 165 V HN 0.160 nan 8.190 nan 0.000 0.432 166 P HA 0.248 nan 4.420 nan 0.000 0.271 166 P C 0.082 177.359 177.300 -0.040 0.000 1.216 166 P CA 0.007 63.075 63.100 -0.052 0.000 0.776 166 P CB 1.230 32.876 31.700 -0.090 0.000 0.881 167 D N 2.727 123.113 120.400 -0.024 0.000 2.126 167 D HA -0.131 4.509 4.640 -0.000 0.000 0.190 167 D C 1.977 178.268 176.300 -0.014 0.000 1.001 167 D CA 1.981 55.974 54.000 -0.012 0.000 0.841 167 D CB -0.722 40.074 40.800 -0.007 0.000 0.949 167 D HN 0.638 nan 8.370 nan 0.000 0.446 168 G N -1.092 107.695 108.800 -0.022 0.000 3.210 168 G HA2 0.374 4.334 3.960 -0.000 0.000 0.220 168 G HA3 0.374 4.334 3.960 -0.000 0.000 0.220 168 G C 0.859 175.730 174.900 -0.049 0.000 1.200 168 G CA 0.549 45.637 45.100 -0.020 0.000 0.834 168 G HN 0.582 nan 8.290 nan 0.000 0.524 169 G N -0.981 107.769 108.800 -0.083 0.000 2.692 169 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.248 169 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.248 169 G C -0.403 174.288 174.900 -0.348 0.000 1.340 169 G CA -0.078 44.915 45.100 -0.179 0.000 0.896 169 G HN 0.874 nan 8.290 nan 0.000 0.570 170 V N 2.504 122.030 119.914 -0.647 0.000 2.349 170 V HA 0.471 4.591 4.120 -0.000 0.000 0.284 170 V C -1.932 173.933 176.094 -0.382 0.000 1.014 170 V CA -0.962 60.897 62.300 -0.735 0.000 0.826 170 V CB 1.796 32.678 31.823 -1.568 0.000 1.009 170 V HN 0.663 nan 8.190 nan 0.000 0.431 171 P HA 0.179 nan 4.420 nan 0.000 0.268 171 P C -0.635 176.822 177.300 0.262 0.000 1.204 171 P CA 0.040 63.221 63.100 0.135 0.000 0.768 171 P CB 0.755 32.608 31.700 0.256 0.000 0.842 172 V N 5.000 125.063 119.914 0.248 0.000 2.370 172 V HA 0.273 4.393 4.120 -0.000 0.000 0.283 172 V C -0.406 175.854 176.094 0.277 0.000 1.023 172 V CA -0.472 62.002 62.300 0.289 0.000 0.857 172 V CB 0.189 32.154 31.823 0.236 0.000 0.985 172 V HN 0.442 nan 8.190 nan 0.000 0.443 173 Y N 4.774 125.139 120.300 0.109 0.000 2.328 173 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 173 Y C 0.155 176.086 175.900 0.052 0.000 1.008 173 Y CA -0.661 57.456 58.100 0.027 0.000 1.129 173 Y CB 1.748 40.163 38.460 -0.075 0.000 1.185 173 Y HN 0.487 nan 8.280 nan 0.000 0.476 174 I N 3.748 124.400 120.570 0.137 0.000 2.330 174 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 174 I C -0.065 176.101 176.117 0.082 0.000 1.001 174 I CA -0.392 60.988 61.300 0.133 0.000 1.193 174 I CB 1.225 39.291 38.000 0.110 0.000 1.345 174 I HN 0.639 nan 8.210 nan 0.000 0.461 175 A N 5.507 128.356 122.820 0.048 0.000 2.363 175 A HA 0.847 5.167 4.320 -0.000 0.000 0.270 175 A C -0.086 177.505 177.584 0.012 0.000 1.121 175 A CA -0.214 51.790 52.037 -0.054 0.000 0.800 175 A CB 0.497 19.484 19.000 -0.022 0.000 1.052 175 A HN 0.807 nan 8.150 nan 0.000 0.493 176 A N 1.362 124.168 122.820 -0.023 0.000 2.455 176 A HA 0.649 4.969 4.320 -0.000 0.000 0.300 176 A C 0.499 178.128 177.584 0.076 0.000 1.040 176 A CA 0.007 52.109 52.037 0.108 0.000 0.697 176 A CB 1.241 20.440 19.000 0.332 0.000 1.265 176 A HN 1.602 nan 8.150 nan 0.000 0.407 177 G N 0.623 109.463 108.800 0.067 0.000 3.126 177 G HA2 0.480 4.440 3.960 -0.000 0.000 0.224 177 G HA3 0.480 4.440 3.960 -0.000 0.000 0.224 177 G C 0.491 175.391 174.900 0.001 0.000 1.142 177 G CA 0.605 45.728 45.100 0.039 0.000 0.759 177 G HN 1.366 nan 8.290 nan 0.000 0.550 178 G N -0.504 108.303 108.800 0.011 0.000 2.694 178 G HA2 0.581 4.541 3.960 -0.000 0.000 0.290 178 G HA3 0.581 4.541 3.960 -0.000 0.000 0.290 178 G C -1.767 173.132 174.900 -0.001 0.000 1.386 178 G CA -0.901 44.176 45.100 -0.037 0.000 0.872 178 G HN -0.165 nan 8.290 nan 0.000 0.475 179 P HA -0.139 nan 4.420 nan 0.000 0.216 179 P C 1.944 179.268 177.300 0.040 0.000 1.150 179 P CA 1.861 64.960 63.100 -0.002 0.000 0.837 179 P CB 0.202 31.893 31.700 -0.015 0.000 0.786 180 A N -0.020 122.832 122.820 0.054 0.000 1.877 180 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 180 A C 2.453 180.100 177.584 0.105 0.000 1.186 180 A CA 2.142 54.268 52.037 0.148 0.000 0.620 180 A CB -1.540 17.598 19.000 0.230 0.000 0.822 180 A HN 0.103 nan 8.150 nan 0.000 0.443 181 V N -0.406 119.444 119.914 -0.106 0.000 2.591 181 V HA -0.081 4.039 4.120 -0.000 0.000 0.249 181 V C 2.954 179.143 176.094 0.160 0.000 1.053 181 V CA 1.357 63.576 62.300 -0.135 0.000 1.068 181 V CB -1.136 30.534 31.823 -0.256 0.000 0.689 181 V HN 0.594 nan 8.190 nan 0.000 0.462 182 A N 0.617 123.524 122.820 0.145 0.000 1.908 182 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 182 A C 2.323 179.896 177.584 -0.018 0.000 1.181 182 A CA 2.473 54.557 52.037 0.079 0.000 0.627 182 A CB -0.458 18.522 19.000 -0.034 0.000 0.818 182 A HN 0.560 nan 8.150 nan 0.000 0.445 183 K N -1.862 118.576 120.400 0.063 0.000 2.025 183 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 183 K C 1.978 178.669 176.600 0.152 0.000 1.049 183 K CA 1.580 57.913 56.287 0.076 0.000 0.933 183 K CB -0.465 32.103 32.500 0.113 0.000 0.714 183 K HN 0.451 nan 8.250 nan 0.000 0.438 184 Y N 1.273 121.679 120.300 0.177 0.000 2.114 184 Y HA -0.275 4.275 4.550 -0.000 0.000 0.282 184 Y C 1.999 177.987 175.900 0.146 0.000 1.165 184 Y CA 1.674 59.909 58.100 0.225 0.000 1.148 184 Y CB -0.856 37.889 38.460 0.476 0.000 0.972 184 Y HN 0.190 nan 8.280 nan 0.000 0.504 185 A N 0.384 123.140 122.820 -0.107 0.000 1.892 185 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 185 A C 2.574 180.068 177.584 -0.151 0.000 1.188 185 A CA 2.217 54.174 52.037 -0.133 0.000 0.631 185 A CB -1.807 17.307 19.000 0.190 0.000 0.822 185 A HN 0.641 nan 8.150 nan 0.000 0.447 186 G N -0.970 107.750 108.800 -0.134 0.000 2.442 186 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.219 186 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.219 186 G C 1.769 176.616 174.900 -0.088 0.000 1.141 186 G CA 0.939 45.965 45.100 -0.123 0.000 0.763 186 G HN 0.583 nan 8.290 nan 0.000 0.554 187 R N -0.052 120.408 120.500 -0.067 0.000 2.090 187 R HA 0.177 4.517 4.340 -0.000 0.000 0.228 187 R C 2.376 178.635 176.300 -0.068 0.000 1.110 187 R CA 1.222 57.303 56.100 -0.032 0.000 0.973 187 R CB -0.042 30.286 30.300 0.047 0.000 0.869 187 R HN 0.398 nan 8.270 nan 0.000 0.440 188 A N -0.167 122.543 122.820 -0.182 0.000 2.263 188 A HA 0.266 4.586 4.320 -0.000 0.000 0.200 188 A C 0.869 178.342 177.584 -0.185 0.000 1.428 188 A CA 0.150 52.077 52.037 -0.184 0.000 1.050 188 A CB 0.487 19.333 19.000 -0.257 0.000 1.226 188 A HN 0.266 nan 8.150 nan 0.000 0.501 189 G N 0.159 108.819 108.800 -0.234 0.000 2.406 189 G HA2 0.366 4.326 3.960 -0.000 0.000 0.251 189 G HA3 0.366 4.326 3.960 -0.000 0.000 0.251 189 G C -0.113 174.703 174.900 -0.140 0.000 1.271 189 G CA 0.019 45.020 45.100 -0.165 0.000 0.859 189 G HN 0.144 nan 8.290 nan 0.000 0.540 190 D N 1.162 121.481 120.400 -0.136 0.000 2.224 190 D HA 0.034 4.674 4.640 -0.000 0.000 0.205 190 D C 1.372 177.391 176.300 -0.468 0.000 0.965 190 D CA 1.359 55.240 54.000 -0.198 0.000 0.852 190 D CB 0.501 41.248 40.800 -0.088 0.000 0.947 190 D HN 0.511 nan 8.370 nan 0.000 0.494 191 G N -0.498 107.905 108.800 -0.663 0.000 2.695 191 G HA2 0.470 4.430 3.960 -0.000 0.000 0.290 191 G HA3 0.470 4.430 3.960 -0.000 0.000 0.290 191 G C -1.969 172.713 174.900 -0.363 0.000 1.410 191 G CA -0.705 43.743 45.100 -1.087 0.000 0.844 191 G HN 0.014 nan 8.290 nan 0.000 0.478 192 F N 0.349 120.103 119.950 -0.327 0.000 2.565 192 F HA 0.811 5.338 4.527 -0.000 0.000 0.313 192 F C -1.230 174.565 175.800 -0.008 0.000 1.091 192 F CA -1.379 56.557 58.000 -0.106 0.000 0.915 192 F CB 1.750 40.702 39.000 -0.081 0.000 1.208 192 F HN 0.365 nan 8.300 nan 0.000 0.453 193 I N 6.174 126.276 120.570 -0.780 0.000 2.466 193 I HA 0.510 4.680 4.170 -0.000 0.000 0.289 193 I C -0.665 174.930 176.117 -0.869 0.000 1.026 193 I CA -0.695 60.226 61.300 -0.632 0.000 1.078 193 I CB 1.521 39.384 38.000 -0.229 0.000 1.249 193 I HN 0.894 nan 8.210 nan 0.000 0.429 194 C N 1.879 120.826 119.300 -0.587 0.000 3.161 194 C HA 0.970 5.430 4.460 -0.000 0.000 0.330 194 C C 0.224 175.128 174.990 -0.143 0.000 1.396 194 C CA -0.611 58.240 59.018 -0.278 0.000 1.536 194 C CB 1.463 29.178 27.740 -0.042 0.000 1.978 194 C HN 0.839 nan 8.230 nan 0.000 0.454 195 T N -0.617 113.912 114.554 -0.042 0.000 2.887 195 T HA 0.707 5.057 4.350 -0.000 0.000 0.288 195 T C -0.037 174.658 174.700 -0.009 0.000 1.021 195 T CA 0.194 62.233 62.100 -0.101 0.000 1.000 195 T CB 1.281 70.076 68.868 -0.120 0.000 1.034 195 T HN 1.676 nan 8.240 nan 0.000 0.467 196 S N 0.783 116.343 115.700 -0.234 0.000 2.634 196 S HA 0.602 5.072 4.470 -0.000 0.000 0.261 196 S C 1.433 176.024 174.600 -0.015 0.000 1.271 196 S CA 0.112 58.120 58.200 -0.320 0.000 0.985 196 S CB 0.098 62.832 63.200 -0.776 0.000 0.968 196 S HN 2.471 nan 8.310 nan 0.000 0.568 197 G N 0.466 109.378 108.800 0.187 0.000 2.175 197 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 197 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 197 G C 0.343 175.371 174.900 0.213 0.000 0.982 197 G CA 0.353 45.546 45.100 0.154 0.000 0.641 197 G HN 0.709 nan 8.290 nan 0.000 0.527 198 K N 0.407 121.025 120.400 0.365 0.000 2.397 198 K HA 0.485 4.805 4.320 -0.000 0.000 0.202 198 K C 0.942 177.645 176.600 0.171 0.000 1.022 198 K CA 0.418 56.828 56.287 0.206 0.000 1.141 198 K CB 0.691 33.248 32.500 0.095 0.000 0.857 198 K HN 1.448 nan 8.250 nan 0.000 0.514 199 G N 1.903 110.882 108.800 0.297 0.000 3.069 199 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.686 199 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.686 199 G C 0.155 175.163 174.900 0.179 0.000 1.161 199 G CA -0.415 44.790 45.100 0.175 0.000 0.804 199 G HN 0.243 nan 8.290 nan 0.000 0.608 200 E N 0.863 121.105 120.200 0.070 0.000 2.187 200 E HA -0.215 4.135 4.350 -0.000 0.000 0.199 200 E C 2.450 178.818 176.600 -0.387 0.000 1.004 200 E CA 2.896 59.111 56.400 -0.308 0.000 0.813 200 E CB -0.042 29.489 29.700 -0.282 0.000 0.736 200 E HN 1.041 nan 8.360 nan 0.000 0.468 201 E N 1.029 121.100 120.200 -0.215 0.000 2.051 201 E HA -0.199 4.150 4.350 -0.000 0.000 0.192 201 E C 1.915 178.369 176.600 -0.243 0.000 0.991 201 E CA 1.358 57.632 56.400 -0.209 0.000 0.799 201 E CB -1.072 28.549 29.700 -0.132 0.000 0.748 201 E HN 0.324 nan 8.360 nan 0.000 0.449 202 L N -0.309 120.735 121.223 -0.299 0.000 2.043 202 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 202 L C 2.498 179.084 176.870 -0.474 0.000 1.075 202 L CA 2.184 56.764 54.840 -0.433 0.000 0.752 202 L CB -0.681 41.004 42.059 -0.624 0.000 0.891 202 L HN 0.508 nan 8.230 nan 0.000 0.432 203 Y N -0.598 119.639 120.300 -0.104 0.000 2.153 203 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 203 Y C 2.827 178.642 175.900 -0.143 0.000 1.127 203 Y CA 1.643 59.721 58.100 -0.038 0.000 1.131 203 Y CB -1.453 37.083 38.460 0.127 0.000 0.995 203 Y HN 0.349 nan 8.280 nan 0.000 0.505 204 T N -2.331 112.081 114.554 -0.238 0.000 3.014 204 T HA -0.024 4.325 4.350 -0.000 0.000 0.263 204 T C 1.344 175.949 174.700 -0.157 0.000 1.078 204 T CA 1.305 63.254 62.100 -0.252 0.000 1.135 204 T CB -0.083 68.511 68.868 -0.457 0.000 0.895 204 T HN 0.397 nan 8.240 nan 0.000 0.480 205 E N 0.433 120.536 120.200 -0.162 0.000 2.330 205 E HA 0.162 4.512 4.350 -0.000 0.000 0.200 205 E C 1.857 178.398 176.600 -0.098 0.000 0.922 205 E CA 0.267 56.595 56.400 -0.119 0.000 0.935 205 E CB 0.410 30.037 29.700 -0.121 0.000 0.917 205 E HN 0.469 nan 8.360 nan 0.000 0.491 206 K N 0.326 120.659 120.400 -0.111 0.000 2.267 206 K HA 0.217 4.537 4.320 -0.000 0.000 0.213 206 K C 1.133 177.688 176.600 -0.074 0.000 1.060 206 K CA 0.076 56.308 56.287 -0.091 0.000 0.935 206 K CB 0.263 32.700 32.500 -0.105 0.000 1.096 206 K HN -0.119 nan 8.250 nan 0.000 0.468 210 A N 0.525 123.295 122.820 -0.084 0.000 1.883 210 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 210 A C 2.108 179.620 177.584 -0.120 0.000 1.186 210 A CA 2.328 54.317 52.037 -0.080 0.000 0.624 210 A CB -1.101 17.859 19.000 -0.067 0.000 0.822 210 A HN 0.053 nan 8.150 nan 0.000 0.444 211 V N -0.029 119.749 119.914 -0.226 0.000 2.343 211 V HA -0.274 3.846 4.120 -0.000 0.000 0.247 211 V C 2.643 178.642 176.094 -0.157 0.000 1.051 211 V CA 2.257 64.387 62.300 -0.284 0.000 1.036 211 V CB -0.842 30.680 31.823 -0.502 0.000 0.654 211 V HN 0.516 nan 8.190 nan 0.000 0.451 212 R N -0.339 120.090 120.500 -0.118 0.000 2.092 212 R HA -0.180 4.160 4.340 -0.000 0.000 0.231 212 R C 2.394 178.664 176.300 -0.050 0.000 1.119 212 R CA 1.610 57.668 56.100 -0.071 0.000 0.970 212 R CB -0.280 29.989 30.300 -0.051 0.000 0.864 212 R HN 0.641 nan 8.270 nan 0.000 0.440 213 E N -0.002 120.171 120.200 -0.046 0.000 2.031 213 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 213 E C 2.038 178.630 176.600 -0.014 0.000 0.994 213 E CA 1.407 57.793 56.400 -0.024 0.000 0.800 213 E CB -0.216 29.475 29.700 -0.016 0.000 0.752 213 E HN 0.403 nan 8.360 nan 0.000 0.447 214 G N 0.732 109.521 108.800 -0.019 0.000 2.459 214 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.217 214 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.217 214 G C 1.663 176.552 174.900 -0.019 0.000 1.183 214 G CA 1.276 46.373 45.100 -0.006 0.000 0.776 214 G HN 0.442 nan 8.290 nan 0.000 0.552 215 A N 1.212 124.007 122.820 -0.042 0.000 1.883 215 A HA 0.197 4.517 4.320 -0.000 0.000 0.217 215 A C 2.867 180.438 177.584 -0.022 0.000 1.186 215 A CA 2.574 54.587 52.037 -0.039 0.000 0.624 215 A CB -0.988 17.982 19.000 -0.051 0.000 0.822 215 A HN 0.910 nan 8.150 nan 0.000 0.444 216 A N -0.019 122.789 122.820 -0.019 0.000 1.851 216 A HA 0.058 4.378 4.320 -0.000 0.000 0.216 216 A C 2.573 180.156 177.584 -0.003 0.000 1.195 216 A CA 2.689 54.720 52.037 -0.011 0.000 0.622 216 A CB -1.338 17.656 19.000 -0.010 0.000 0.831 216 A HN 1.289 nan 8.150 nan 0.000 0.444 217 A N -0.580 122.241 122.820 0.001 0.000 1.958 217 A HA 0.060 4.380 4.320 -0.000 0.000 0.221 217 A C 2.192 179.783 177.584 0.012 0.000 1.178 217 A CA 2.373 54.415 52.037 0.010 0.000 0.642 217 A CB -0.813 18.198 19.000 0.019 0.000 0.816 217 A HN 1.332 nan 8.150 nan 0.000 0.453 218 A N -1.648 121.177 122.820 0.008 0.000 2.379 218 A HA 0.358 4.678 4.320 -0.000 0.000 0.236 218 A C 0.239 177.826 177.584 0.004 0.000 1.272 218 A CA 0.523 52.566 52.037 0.010 0.000 0.886 218 A CB -0.129 18.877 19.000 0.010 0.000 0.962 218 A HN 0.417 nan 8.150 nan 0.000 0.504 219 D N -0.029 120.372 120.400 0.001 0.000 2.705 219 D HA -0.131 4.509 4.640 -0.000 0.000 0.240 219 D C -0.129 176.169 176.300 -0.003 0.000 1.137 219 D CA 1.018 55.018 54.000 -0.000 0.000 0.677 219 D CB -0.704 40.098 40.800 0.003 0.000 1.049 219 D HN 0.630 nan 8.370 nan 0.000 0.427 220 R N -0.065 120.430 120.500 -0.009 0.000 2.711 220 R HA 0.457 4.797 4.340 -0.000 0.000 0.284 220 R C 0.045 176.335 176.300 -0.016 0.000 0.968 220 R CA -0.692 55.400 56.100 -0.014 0.000 0.924 220 R CB 1.899 32.186 30.300 -0.022 0.000 1.162 220 R HN -0.038 nan 8.270 nan 0.000 0.465 221 S N 1.075 116.766 115.700 -0.015 0.000 2.488 221 S HA -0.009 4.461 4.470 -0.000 0.000 0.278 221 S C 1.304 175.890 174.600 -0.023 0.000 1.259 221 S CA -0.447 57.744 58.200 -0.015 0.000 1.061 221 S CB 1.018 64.212 63.200 -0.010 0.000 0.910 221 S HN 0.521 nan 8.310 nan 0.000 0.491 222 V N 4.934 124.833 119.914 -0.024 0.000 2.469 222 V HA -0.120 4.000 4.120 -0.000 0.000 0.251 222 V C 1.659 177.738 176.094 -0.025 0.000 1.064 222 V CA 2.320 64.600 62.300 -0.032 0.000 1.066 222 V CB -0.524 31.280 31.823 -0.030 0.000 0.667 222 V HN 0.919 nan 8.190 nan 0.000 0.461 223 D N 0.566 120.957 120.400 -0.014 0.000 2.218 223 D HA -0.079 4.561 4.640 -0.000 0.000 0.204 223 D C 1.956 178.250 176.300 -0.010 0.000 0.976 223 D CA 1.513 55.509 54.000 -0.006 0.000 0.853 223 D CB -0.265 40.535 40.800 -0.001 0.000 0.939 223 D HN 0.622 nan 8.370 nan 0.000 0.481 224 G N 0.270 109.058 108.800 -0.019 0.000 2.813 224 G HA2 0.071 4.031 3.960 -0.000 0.000 0.209 224 G HA3 0.071 4.031 3.960 -0.000 0.000 0.209 224 G C 0.859 175.731 174.900 -0.046 0.000 1.150 224 G CA -0.217 44.869 45.100 -0.024 0.000 0.785 224 G HN 0.181 nan 8.290 nan 0.000 0.535 225 I N 1.446 121.982 120.570 -0.057 0.000 2.352 225 I HA 0.124 4.294 4.170 -0.000 0.000 0.290 225 I C -0.617 175.452 176.117 -0.081 0.000 1.036 225 I CA -0.844 60.399 61.300 -0.096 0.000 1.336 225 I CB 1.323 39.269 38.000 -0.091 0.000 1.407 225 I HN -0.150 nan 8.210 nan 0.000 0.497 226 D N 7.415 127.722 120.400 -0.155 0.000 2.363 226 D HA 0.122 4.762 4.640 -0.000 0.000 0.263 226 D C -0.122 176.151 176.300 -0.046 0.000 1.258 226 D CA 0.419 54.366 54.000 -0.089 0.000 0.907 226 D CB 0.597 41.339 40.800 -0.097 0.000 1.107 226 D HN 0.401 nan 8.370 nan 0.000 0.495 230 E N 7.692 127.709 120.200 -0.305 0.000 2.070 230 E HA 0.290 4.640 4.350 -0.000 0.000 0.282 230 E C -0.603 175.748 176.600 -0.415 0.000 1.104 230 E CA -0.567 55.637 56.400 -0.327 0.000 0.876 230 E CB 0.842 30.383 29.700 -0.266 0.000 1.055 230 E HN 0.273 nan 8.360 nan 0.000 0.401 231 I N 4.316 124.589 120.570 -0.495 0.000 2.421 231 I HA 0.004 4.174 4.170 -0.000 0.000 0.291 231 I C 0.433 176.361 176.117 -0.315 0.000 1.089 231 I CA -0.399 60.612 61.300 -0.482 0.000 1.354 231 I CB 0.130 37.795 38.000 -0.559 0.000 1.413 231 I HN 0.194 nan 8.210 nan 0.000 0.513 232 K N 7.744 127.879 120.400 -0.442 0.000 2.228 232 K HA 0.319 4.639 4.320 -0.000 0.000 0.284 232 K C -0.262 176.277 176.600 -0.101 0.000 1.088 232 K CA -0.082 55.783 56.287 -0.702 0.000 0.941 232 K CB 0.713 32.324 32.500 -1.482 0.000 1.158 232 K HN 0.562 nan 8.250 nan 0.000 0.438 233 I N 0.534 121.244 120.570 0.233 0.000 2.406 233 I HA 0.127 4.297 4.170 -0.000 0.000 0.290 233 I C -0.512 175.835 176.117 0.384 0.000 0.999 233 I CA -0.180 61.346 61.300 0.377 0.000 1.124 233 I CB 1.526 39.789 38.000 0.438 0.000 1.289 233 I HN 0.274 nan 8.210 nan 0.000 0.441 234 S N 6.990 122.902 115.700 0.353 0.000 2.252 234 S HA 0.286 4.756 4.470 -0.000 0.000 0.180 234 S C -1.050 173.683 174.600 0.221 0.000 1.534 234 S CA -0.390 57.909 58.200 0.166 0.000 1.141 234 S CB -0.160 63.031 63.200 -0.015 0.000 1.122 234 S HN 0.535 nan 8.310 nan 0.000 0.475 235 Y N 3.327 123.744 120.300 0.195 0.000 2.425 235 Y HA 0.579 5.129 4.550 -0.000 0.000 0.347 235 Y C -0.328 175.669 175.900 0.162 0.000 0.976 235 Y CA -0.514 57.695 58.100 0.181 0.000 1.190 235 Y CB 0.458 39.043 38.460 0.208 0.000 1.136 235 Y HN 0.390 nan 8.280 nan 0.000 0.517 236 D N 8.079 128.160 120.400 -0.531 0.000 2.970 236 D HA 0.227 4.867 4.640 -0.000 0.000 0.230 236 D C -2.410 173.612 176.300 -0.463 0.000 1.276 236 D CA -1.851 51.853 54.000 -0.493 0.000 0.910 236 D CB 2.906 43.604 40.800 -0.170 0.000 1.590 236 D HN 0.243 nan 8.370 nan 0.000 0.551 237 P HA -0.094 nan 4.420 nan 0.000 0.218 237 P C 0.075 177.305 177.300 -0.117 0.000 1.146 237 P CA 0.880 63.853 63.100 -0.213 0.000 0.813 237 P CB 0.241 31.863 31.700 -0.130 0.000 0.778 238 D N -0.404 119.931 120.400 -0.110 0.000 2.393 238 D HA 0.054 4.694 4.640 -0.000 0.000 0.232 238 D C -1.393 174.872 176.300 -0.059 0.000 1.192 238 D CA -2.497 51.465 54.000 -0.064 0.000 0.882 238 D CB 0.597 41.369 40.800 -0.047 0.000 1.038 238 D HN 0.042 nan 8.370 nan 0.000 0.499 239 P HA -0.148 nan 4.420 nan 0.000 0.218 239 P C 1.039 178.327 177.300 -0.020 0.000 1.148 239 P CA 0.964 64.049 63.100 -0.025 0.000 0.822 239 P CB 0.531 32.226 31.700 -0.009 0.000 0.784 240 E N -0.310 119.878 120.200 -0.019 0.000 2.058 240 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 240 E C 2.184 178.770 176.600 -0.024 0.000 0.997 240 E CA 0.968 57.357 56.400 -0.017 0.000 0.801 240 E CB -0.600 29.091 29.700 -0.014 0.000 0.746 240 E HN 0.191 nan 8.360 nan 0.000 0.450 241 L N 0.862 122.068 121.223 -0.028 0.000 2.017 241 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 241 L C 1.552 178.396 176.870 -0.044 0.000 1.073 241 L CA 0.396 55.218 54.840 -0.030 0.000 0.745 241 L CB -0.582 41.462 42.059 -0.024 0.000 0.894 241 L HN 0.096 nan 8.230 nan 0.000 0.432 245 N N 1.114 119.763 118.700 -0.086 0.000 2.289 245 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 245 N C 1.687 177.091 175.510 -0.177 0.000 1.016 245 N CA 1.876 54.865 53.050 -0.101 0.000 0.872 245 N CB -0.413 38.011 38.487 -0.106 0.000 0.973 245 N HN 0.569 nan 8.380 nan 0.000 0.433 246 T N -1.758 112.615 114.554 -0.301 0.000 3.007 246 T HA -0.059 4.291 4.350 -0.000 0.000 0.270 246 T C 1.854 176.469 174.700 -0.142 0.000 1.107 246 T CA 0.527 62.328 62.100 -0.498 0.000 1.118 246 T CB 0.096 68.587 68.868 -0.628 0.000 0.889 246 T HN 0.158 nan 8.240 nan 0.000 0.506 247 R N -0.306 120.159 120.500 -0.058 0.000 2.083 247 R HA -0.081 4.259 4.340 -0.000 0.000 0.237 247 R C 2.116 178.404 176.300 -0.020 0.000 1.137 247 R CA 1.554 57.644 56.100 -0.018 0.000 0.951 247 R CB -0.701 29.586 30.300 -0.022 0.000 0.851 247 R HN 0.447 nan 8.270 nan 0.000 0.434 248 F N 0.004 119.846 119.950 -0.180 0.000 2.147 248 F HA -0.243 4.284 4.527 -0.000 0.000 0.301 248 F C 0.822 176.322 175.800 -0.500 0.000 1.084 248 F CA 1.758 59.528 58.000 -0.383 0.000 1.268 248 F CB -0.170 38.524 39.000 -0.510 0.000 1.009 248 F HN 0.119 nan 8.300 nan 0.000 0.486 249 W N -0.130 121.222 121.300 0.086 0.000 3.447 249 W HA 0.382 5.042 4.660 -0.000 0.000 0.348 249 W C 1.945 178.527 176.519 0.106 0.000 1.220 249 W CA 0.254 57.684 57.345 0.143 0.000 1.809 249 W CB -0.925 28.751 29.460 0.360 0.000 1.040 249 W HN 0.065 nan 8.180 nan 0.000 0.735 250 A N 1.516 124.391 122.820 0.091 0.000 1.927 250 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 250 A C -0.144 177.476 177.584 0.060 0.000 1.185 250 A CA 1.750 53.825 52.037 0.064 0.000 0.639 250 A CB -1.738 17.244 19.000 -0.031 0.000 0.820 250 A HN 0.126 nan 8.150 nan 0.000 0.451 251 P HA -0.141 nan 4.420 nan 0.000 0.217 251 P C 1.133 178.474 177.300 0.070 0.000 1.148 251 P CA 0.759 63.861 63.100 0.004 0.000 0.828 251 P CB -0.102 31.566 31.700 -0.052 0.000 0.783 252 L N -1.198 120.133 121.223 0.180 0.000 2.353 252 L HA -0.071 4.269 4.340 -0.000 0.000 0.220 252 L C 1.896 178.821 176.870 0.091 0.000 1.133 252 L CA 1.758 56.691 54.840 0.155 0.000 0.798 252 L CB -1.540 40.664 42.059 0.241 0.000 0.922 252 L HN -0.086 nan 8.230 nan 0.000 0.445 253 S N -1.249 114.518 115.700 0.111 0.000 2.575 253 S HA 0.238 4.708 4.470 -0.000 0.000 0.215 253 S C 0.872 175.495 174.600 0.039 0.000 0.966 253 S CA -0.311 57.938 58.200 0.082 0.000 0.911 253 S CB 0.008 63.282 63.200 0.123 0.000 0.780 253 S HN 0.164 nan 8.310 nan 0.000 0.514 254 L N 2.334 123.568 121.223 0.018 0.000 2.472 254 L HA 0.167 4.507 4.340 -0.000 0.000 0.260 254 L C 1.305 178.161 176.870 -0.024 0.000 1.209 254 L CA -0.489 54.346 54.840 -0.009 0.000 0.817 254 L CB 0.092 42.133 42.059 -0.029 0.000 1.106 254 L HN 0.199 nan 8.230 nan 0.000 0.479 255 T N -1.366 113.172 114.554 -0.028 0.000 2.802 255 T HA 0.164 4.514 4.350 -0.000 0.000 0.305 255 T C 1.170 175.827 174.700 -0.071 0.000 1.053 255 T CA -0.162 61.919 62.100 -0.031 0.000 1.058 255 T CB 1.076 69.934 68.868 -0.017 0.000 0.988 255 T HN 0.668 nan 8.240 nan 0.000 0.539 256 A N 1.343 124.129 122.820 -0.056 0.000 1.908 256 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 256 A C 2.113 179.604 177.584 -0.156 0.000 1.181 256 A CA 1.855 53.830 52.037 -0.104 0.000 0.627 256 A CB -0.929 18.127 19.000 0.093 0.000 0.818 256 A HN 0.934 nan 8.150 nan 0.000 0.445 257 E N 0.042 120.248 120.200 0.009 0.000 2.216 257 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 257 E C 1.985 178.599 176.600 0.024 0.000 0.988 257 E CA 1.110 57.565 56.400 0.091 0.000 0.834 257 E CB -0.383 29.375 29.700 0.096 0.000 0.772 257 E HN 0.768 nan 8.360 nan 0.000 0.479 258 Q N 0.872 120.650 119.800 -0.037 0.000 2.046 258 Q HA -0.055 4.285 4.340 -0.000 0.000 0.200 258 Q C 1.910 177.854 176.000 -0.092 0.000 0.975 258 Q CA 1.223 56.997 55.803 -0.048 0.000 0.836 258 Q CB -0.081 28.630 28.738 -0.046 0.000 0.896 258 Q HN 0.218 nan 8.270 nan 0.000 0.428 259 K N -0.128 120.166 120.400 -0.176 0.000 2.063 259 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 259 K C 1.753 178.231 176.600 -0.204 0.000 1.048 259 K CA 1.681 57.829 56.287 -0.232 0.000 0.928 259 K CB -0.192 32.121 32.500 -0.312 0.000 0.713 259 K HN 0.438 nan 8.250 nan 0.000 0.442 260 H N -0.787 118.314 119.070 0.052 0.000 2.497 260 H HA 0.034 4.590 4.556 -0.000 0.000 0.282 260 H C 2.181 177.540 175.328 0.052 0.000 1.003 260 H CA 1.158 57.270 56.048 0.106 0.000 1.307 260 H CB 0.391 30.295 29.762 0.237 0.000 1.437 260 H HN 0.217 nan 8.280 nan 0.000 0.544 261 S N 0.110 115.877 115.700 0.111 0.000 2.575 261 S HA 0.131 4.601 4.470 -0.000 0.000 0.230 261 S C 0.668 175.220 174.600 -0.078 0.000 1.062 261 S CA -0.458 57.786 58.200 0.073 0.000 0.913 261 S CB 0.037 63.370 63.200 0.221 0.000 0.837 261 S HN 0.108 nan 8.310 nan 0.000 0.487 262 I N 4.166 124.692 120.570 -0.074 0.000 2.662 262 I HA 0.036 4.206 4.170 -0.000 0.000 0.285 262 I C 0.662 176.684 176.117 -0.160 0.000 1.161 262 I CA 0.096 61.343 61.300 -0.088 0.000 1.415 262 I CB 0.739 38.699 38.000 -0.067 0.000 1.385 262 I HN 0.414 nan 8.210 nan 0.000 0.552 263 D N 2.926 123.238 120.400 -0.148 0.000 2.379 263 D HA 0.001 4.641 4.640 -0.000 0.000 0.208 263 D C 0.229 176.463 176.300 -0.110 0.000 1.065 263 D CA -0.074 53.818 54.000 -0.181 0.000 0.848 263 D CB 0.041 40.750 40.800 -0.152 0.000 0.949 263 D HN 0.354 nan 8.370 nan 0.000 0.509 264 D N 0.184 120.537 120.400 -0.078 0.000 2.349 264 D HA 0.272 4.912 4.640 -0.000 0.000 0.232 264 D C -1.915 174.354 176.300 -0.053 0.000 1.071 264 D CA -2.429 51.539 54.000 -0.055 0.000 0.832 264 D CB 2.274 43.049 40.800 -0.041 0.000 1.086 264 D HN -0.244 nan 8.370 nan 0.000 0.504 265 P HA 0.023 nan 4.420 nan 0.000 0.221 265 P C 1.404 178.678 177.300 -0.043 0.000 1.150 265 P CA 0.586 63.662 63.100 -0.040 0.000 0.800 265 P CB 0.367 32.052 31.700 -0.024 0.000 0.787 266 I N -0.699 119.845 120.570 -0.043 0.000 2.142 266 I HA -0.175 3.995 4.170 -0.000 0.000 0.240 266 I C 1.738 177.831 176.117 -0.041 0.000 1.078 266 I CA 1.025 62.299 61.300 -0.043 0.000 1.343 266 I CB -0.609 37.366 38.000 -0.042 0.000 1.046 266 I HN 0.030 nan 8.210 nan 0.000 0.405 270 K N 0.828 121.198 120.400 -0.049 0.000 2.032 270 K HA -0.048 4.272 4.320 -0.000 0.000 0.209 270 K C 1.947 178.525 176.600 -0.038 0.000 1.048 270 K CA 1.479 57.742 56.287 -0.039 0.000 0.927 270 K CB -0.220 32.261 32.500 -0.032 0.000 0.712 270 K HN 0.234 nan 8.250 nan 0.000 0.441 271 A N 1.226 124.023 122.820 -0.038 0.000 1.968 271 A HA 0.023 4.343 4.320 -0.000 0.000 0.217 271 A C 2.379 179.942 177.584 -0.035 0.000 1.169 271 A CA 1.595 53.613 52.037 -0.032 0.000 0.638 271 A CB -0.414 18.568 19.000 -0.031 0.000 0.812 271 A HN 0.304 nan 8.150 nan 0.000 0.446 272 A N 0.265 123.054 122.820 -0.051 0.000 1.877 272 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 272 A C 1.745 179.294 177.584 -0.058 0.000 1.186 272 A CA 1.802 53.804 52.037 -0.059 0.000 0.620 272 A CB -0.585 18.355 19.000 -0.099 0.000 0.822 272 A HN 0.422 nan 8.150 nan 0.000 0.443 273 D N 0.110 120.473 120.400 -0.063 0.000 2.218 273 D HA -0.053 4.587 4.640 -0.000 0.000 0.204 273 D C 2.007 178.286 176.300 -0.035 0.000 0.976 273 D CA 1.300 55.267 54.000 -0.055 0.000 0.853 273 D CB -0.299 40.468 40.800 -0.054 0.000 0.939 273 D HN 0.447 nan 8.370 nan 0.000 0.481 274 A N 0.209 123.012 122.820 -0.028 0.000 2.172 274 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 274 A C 1.166 178.744 177.584 -0.009 0.000 1.154 274 A CA 0.243 52.270 52.037 -0.017 0.000 0.701 274 A CB -0.275 18.716 19.000 -0.015 0.000 0.789 274 A HN 0.175 nan 8.150 nan 0.000 0.465 275 L N 2.013 123.231 121.223 -0.008 0.000 2.290 275 L HA 0.275 4.615 4.340 -0.000 0.000 0.284 275 L C -2.048 174.826 176.870 0.007 0.000 1.078 275 L CA -2.019 52.824 54.840 0.005 0.000 0.815 275 L CB 0.959 43.028 42.059 0.016 0.000 1.162 275 L HN 0.127 nan 8.230 nan 0.000 0.435 276 P HA 0.017 nan 4.420 nan 0.000 0.271 276 P C 0.876 178.190 177.300 0.023 0.000 1.218 276 P CA -0.164 62.945 63.100 0.014 0.000 0.780 276 P CB 1.462 33.172 31.700 0.016 0.000 0.901 277 I N 1.955 122.536 120.570 0.017 0.000 2.286 277 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 277 I C 2.118 178.258 176.117 0.039 0.000 1.115 277 I CA 1.449 62.762 61.300 0.022 0.000 1.392 277 I CB -0.138 37.865 38.000 0.005 0.000 1.065 277 I HN 0.395 nan 8.210 nan 0.000 0.418 278 E N 0.281 120.503 120.200 0.037 0.000 2.160 278 E HA -0.293 4.057 4.350 -0.000 0.000 0.195 278 E C 1.729 178.367 176.600 0.064 0.000 0.991 278 E CA 1.137 57.565 56.400 0.047 0.000 0.810 278 E CB -0.601 29.122 29.700 0.038 0.000 0.742 278 E HN 0.616 nan 8.360 nan 0.000 0.466 279 Q N 0.648 120.484 119.800 0.060 0.000 2.096 279 Q HA 0.081 4.421 4.340 -0.000 0.000 0.197 279 Q C 2.641 178.703 176.000 0.104 0.000 0.964 279 Q CA 0.674 56.519 55.803 0.071 0.000 0.838 279 Q CB -0.247 28.523 28.738 0.052 0.000 0.906 279 Q HN 0.413 nan 8.270 nan 0.000 0.444 280 I N 1.155 121.793 120.570 0.113 0.000 2.113 280 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 280 I C 2.335 178.621 176.117 0.282 0.000 1.064 280 I CA 1.483 62.891 61.300 0.180 0.000 1.320 280 I CB -0.535 37.547 38.000 0.137 0.000 1.028 280 I HN 0.067 nan 8.210 nan 0.000 0.406 281 A N 0.399 123.342 122.820 0.205 0.000 2.019 281 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 281 A C 2.261 180.015 177.584 0.283 0.000 1.164 281 A CA 1.531 53.712 52.037 0.240 0.000 0.644 281 A CB -0.491 18.583 19.000 0.123 0.000 0.805 281 A HN 0.357 nan 8.150 nan 0.000 0.449 282 K N -0.848 119.673 120.400 0.202 0.000 2.152 282 K HA -0.189 4.131 4.320 -0.000 0.000 0.206 282 K C 2.193 178.883 176.600 0.150 0.000 1.048 282 K CA 1.545 57.927 56.287 0.158 0.000 0.933 282 K CB -0.108 32.462 32.500 0.116 0.000 0.721 282 K HN 0.312 nan 8.250 nan 0.000 0.447 283 R N -0.150 120.440 120.500 0.150 0.000 2.189 283 R HA -0.065 4.275 4.340 -0.000 0.000 0.223 283 R C -0.486 175.683 176.300 -0.218 0.000 1.092 283 R CA 0.897 56.978 56.100 -0.032 0.000 0.989 283 R CB 0.012 30.269 30.300 -0.072 0.000 0.876 283 R HN 0.081 nan 8.270 nan 0.000 0.457 284 W N -0.382 120.942 121.300 0.041 0.000 2.512 284 W HA 0.424 5.084 4.660 -0.000 0.000 0.335 284 W C -0.341 176.215 176.519 0.062 0.000 1.088 284 W CA -0.892 56.466 57.345 0.022 0.000 1.236 284 W CB 0.711 30.172 29.460 0.002 0.000 1.307 284 W HN -0.212 nan 8.180 nan 0.000 0.567 285 I N 3.768 124.515 120.570 0.294 0.000 2.372 285 I HA 0.045 4.215 4.170 -0.000 0.000 0.298 285 I C -0.289 175.996 176.117 0.280 0.000 1.137 285 I CA -0.172 61.282 61.300 0.257 0.000 1.314 285 I CB -0.341 37.799 38.000 0.233 0.000 1.444 285 I HN -0.039 nan 8.210 nan 0.000 0.541 286 V N 6.744 126.795 119.914 0.228 0.000 2.364 286 V HA 0.734 4.854 4.120 -0.000 0.000 0.272 286 V C 0.347 176.537 176.094 0.160 0.000 1.036 286 V CA -0.256 62.150 62.300 0.176 0.000 0.880 286 V CB 0.951 32.852 31.823 0.131 0.000 0.991 286 V HN 0.807 nan 8.190 nan 0.000 0.460 287 A N 3.636 126.561 122.820 0.176 0.000 2.566 287 A HA 0.697 5.017 4.320 -0.000 0.000 0.297 287 A C 0.139 177.824 177.584 0.168 0.000 1.059 287 A CA -0.346 51.812 52.037 0.202 0.000 0.691 287 A CB 1.921 21.090 19.000 0.282 0.000 1.282 287 A HN 0.572 nan 8.150 nan 0.000 0.401 288 S N 0.114 115.887 115.700 0.122 0.000 2.540 288 S HA 0.154 4.624 4.470 -0.000 0.000 0.222 288 S C -0.046 174.657 174.600 0.171 0.000 1.008 288 S CA 0.300 58.516 58.200 0.026 0.000 0.939 288 S CB 0.063 63.255 63.200 -0.013 0.000 0.865 288 S HN 0.809 nan 8.310 nan 0.000 0.499 289 D N 1.897 122.449 120.400 0.254 0.000 2.256 289 D HA 0.321 4.961 4.640 -0.000 0.000 0.240 289 D C -1.684 174.763 176.300 0.245 0.000 1.062 289 D CA -2.246 51.892 54.000 0.231 0.000 0.832 289 D CB 1.747 42.617 40.800 0.116 0.000 1.135 289 D HN -0.099 nan 8.370 nan 0.000 0.484 290 P HA -0.066 nan 4.420 nan 0.000 0.220 290 P C 0.469 177.672 177.300 -0.162 0.000 1.152 290 P CA 0.688 63.653 63.100 -0.225 0.000 0.812 290 P CB 0.478 32.052 31.700 -0.210 0.000 0.792 291 D N 0.101 120.464 120.400 -0.060 0.000 2.117 291 D HA -0.152 4.488 4.640 -0.000 0.000 0.198 291 D C 2.035 178.316 176.300 -0.032 0.000 0.982 291 D CA 0.991 54.960 54.000 -0.052 0.000 0.828 291 D CB -0.409 40.376 40.800 -0.026 0.000 0.967 291 D HN 0.322 nan 8.370 nan 0.000 0.464 292 E N 0.662 120.865 120.200 0.005 0.000 2.072 292 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 292 E C 1.974 178.593 176.600 0.032 0.000 0.985 292 E CA 0.967 57.384 56.400 0.027 0.000 0.801 292 E CB 0.043 29.779 29.700 0.059 0.000 0.750 292 E HN 0.117 nan 8.360 nan 0.000 0.452 293 A N 0.793 123.632 122.820 0.031 0.000 1.883 293 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 293 A C 2.431 180.022 177.584 0.012 0.000 1.186 293 A CA 1.780 53.841 52.037 0.041 0.000 0.624 293 A CB -0.784 18.198 19.000 -0.030 0.000 0.822 293 A HN 0.236 nan 8.150 nan 0.000 0.444 294 V N 0.103 119.981 119.914 -0.059 0.000 2.358 294 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 294 V C 2.499 178.581 176.094 -0.020 0.000 1.047 294 V CA 2.092 64.365 62.300 -0.045 0.000 1.035 294 V CB -0.783 30.976 31.823 -0.107 0.000 0.658 294 V HN 0.774 nan 8.190 nan 0.000 0.452 295 E N 0.676 120.858 120.200 -0.031 0.000 2.114 295 E HA -0.327 4.023 4.350 -0.000 0.000 0.199 295 E C 2.205 178.771 176.600 -0.057 0.000 1.008 295 E CA 1.911 58.285 56.400 -0.042 0.000 0.810 295 E CB -0.045 29.636 29.700 -0.030 0.000 0.739 295 E HN 0.609 nan 8.360 nan 0.000 0.456 296 K N -0.139 120.254 120.400 -0.013 0.000 2.025 296 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 296 K C 2.203 178.808 176.600 0.009 0.000 1.049 296 K CA 1.453 57.735 56.287 -0.008 0.000 0.933 296 K CB -0.041 32.503 32.500 0.074 0.000 0.714 296 K HN 0.021 nan 8.250 nan 0.000 0.438 297 V N 0.821 120.797 119.914 0.103 0.000 2.295 297 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 297 V C 2.350 178.486 176.094 0.069 0.000 1.049 297 V CA 2.186 64.599 62.300 0.189 0.000 1.024 297 V CB -1.154 30.835 31.823 0.277 0.000 0.648 297 V HN 0.521 nan 8.190 nan 0.000 0.447 298 G N -0.910 107.877 108.800 -0.021 0.000 2.485 298 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.221 298 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.221 298 G C 1.467 176.211 174.900 -0.261 0.000 1.115 298 G CA 0.924 45.968 45.100 -0.095 0.000 0.751 298 G HN 0.586 nan 8.290 nan 0.000 0.567 299 Q N -0.846 118.678 119.800 -0.460 0.000 2.135 299 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 299 Q C 2.224 177.360 176.000 -1.440 0.000 0.981 299 Q CA 1.439 56.631 55.803 -1.018 0.000 0.856 299 Q CB -0.257 27.676 28.738 -1.342 0.000 0.902 299 Q HN 0.695 nan 8.270 nan 0.000 0.425 300 Y N -0.518 119.314 120.300 -0.781 0.000 2.242 300 Y HA -0.174 4.376 4.550 -0.000 0.000 0.291 300 Y C 2.287 178.058 175.900 -0.215 0.000 1.137 300 Y CA 0.683 58.514 58.100 -0.449 0.000 1.181 300 Y CB -0.282 38.001 38.460 -0.295 0.000 0.989 300 Y HN -0.092 nan 8.280 nan 0.000 0.527 301 V N -0.714 119.159 119.914 -0.069 0.000 2.407 301 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 301 V C 2.132 178.200 176.094 -0.044 0.000 1.055 301 V CA 2.373 64.660 62.300 -0.021 0.000 1.049 301 V CB -1.025 30.789 31.823 -0.015 0.000 0.662 301 V HN 0.443 nan 8.190 nan 0.000 0.455 302 T N -1.159 113.294 114.554 -0.169 0.000 2.788 302 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 302 T C 1.414 176.162 174.700 0.080 0.000 1.044 302 T CA 1.403 63.436 62.100 -0.111 0.000 1.139 302 T CB -0.338 68.402 68.868 -0.213 0.000 0.867 302 T HN 0.575 nan 8.240 nan 0.000 0.454 303 W N 0.892 122.196 121.300 0.007 0.000 2.937 303 W HA 0.412 5.072 4.660 -0.000 0.000 0.245 303 W C 1.832 178.392 176.519 0.067 0.000 1.306 303 W CA 0.361 57.727 57.345 0.035 0.000 1.470 303 W CB -1.176 28.308 29.460 0.039 0.000 1.132 303 W HN 0.511 nan 8.180 nan 0.000 0.675 304 G N -1.162 107.781 108.800 0.239 0.000 2.205 304 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.180 304 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.180 304 G C -0.092 174.905 174.900 0.162 0.000 1.004 304 G CA -0.669 44.533 45.100 0.169 0.000 0.670 304 G HN -0.046 nan 8.290 nan 0.000 0.496 305 L N 2.278 123.613 121.223 0.188 0.000 2.349 305 L HA 0.383 4.723 4.340 -0.000 0.000 0.275 305 L C 1.343 178.279 176.870 0.111 0.000 1.115 305 L CA 0.709 55.647 54.840 0.164 0.000 0.820 305 L CB 0.900 43.057 42.059 0.165 0.000 1.135 305 L HN 0.554 nan 8.230 nan 0.000 0.445 306 N N 1.745 120.512 118.700 0.112 0.000 2.297 306 N HA -0.062 4.678 4.740 -0.000 0.000 0.208 306 N C 0.213 175.787 175.510 0.108 0.000 1.176 306 N CA -0.128 52.976 53.050 0.090 0.000 0.882 306 N CB 0.585 39.117 38.487 0.074 0.000 1.134 306 N HN 0.713 nan 8.380 nan 0.000 0.489 307 H N 1.039 120.126 119.070 0.029 0.000 2.623 307 H HA 0.452 5.008 4.556 -0.000 0.000 0.299 307 H C -0.865 174.432 175.328 -0.051 0.000 1.052 307 H CA -0.600 55.457 56.048 0.016 0.000 1.231 307 H CB 0.627 30.407 29.762 0.030 0.000 1.389 307 H HN 0.014 nan 8.280 nan 0.000 0.469 308 L N 6.171 127.485 121.223 0.151 0.000 2.276 308 L HA 0.361 4.701 4.340 -0.000 0.000 0.286 308 L C -0.692 176.036 176.870 -0.238 0.000 1.024 308 L CA -0.971 53.777 54.840 -0.155 0.000 0.826 308 L CB 1.494 43.393 42.059 -0.267 0.000 1.211 308 L HN 0.361 nan 8.230 nan 0.000 0.422 309 V N 3.788 123.508 119.914 -0.324 0.000 2.328 309 V HA 0.326 4.446 4.120 -0.000 0.000 0.278 309 V C -0.175 175.706 176.094 -0.355 0.000 1.021 309 V CA -0.342 61.838 62.300 -0.200 0.000 0.838 309 V CB 0.923 32.668 31.823 -0.130 0.000 0.999 309 V HN 0.380 nan 8.190 nan 0.000 0.447 310 F N 3.830 123.775 119.950 -0.007 0.000 2.438 310 F HA 0.303 4.830 4.527 -0.000 0.000 0.360 310 F C 0.774 176.503 175.800 -0.117 0.000 1.118 310 F CA -0.058 57.944 58.000 0.004 0.000 1.164 310 F CB 0.135 39.238 39.000 0.172 0.000 1.131 310 F HN 0.520 nan 8.300 nan 0.000 0.527 311 H N 3.103 122.057 119.070 -0.193 0.000 2.641 311 H HA 0.665 5.221 4.556 -0.000 0.000 0.295 311 H C -0.774 174.408 175.328 -0.243 0.000 1.070 311 H CA -0.944 54.911 56.048 -0.321 0.000 1.257 311 H CB 0.628 30.158 29.762 -0.386 0.000 1.393 311 H HN 0.795 nan 8.280 nan 0.000 0.464 312 A N 6.202 128.808 122.820 -0.356 0.000 2.301 312 A HA 0.289 4.609 4.320 -0.000 0.000 0.312 312 A C -1.847 175.570 177.584 -0.279 0.000 1.182 312 A CA -1.602 50.139 52.037 -0.494 0.000 0.826 312 A CB 0.792 19.083 19.000 -1.181 0.000 1.134 312 A HN 0.709 nan 8.150 nan 0.000 0.501 313 P HA 0.038 nan 4.420 nan 0.000 0.227 313 P C 0.883 178.235 177.300 0.085 0.000 1.161 313 P CA 0.994 63.873 63.100 -0.370 0.000 0.788 313 P CB 0.140 31.304 31.700 -0.893 0.000 0.822 314 G N -0.936 107.878 108.800 0.023 0.000 2.537 314 G HA2 0.020 3.980 3.960 -0.000 0.000 0.273 314 G HA3 0.020 3.980 3.960 -0.000 0.000 0.273 314 G C 0.622 175.627 174.900 0.175 0.000 1.189 314 G CA -0.234 44.915 45.100 0.081 0.000 0.881 314 G HN 0.114 nan 8.290 nan 0.000 0.535 315 H N -0.179 118.927 119.070 0.061 0.000 2.423 315 H HA -0.068 4.488 4.556 -0.000 0.000 0.297 315 H C 0.102 175.603 175.328 0.288 0.000 1.075 315 H CA 1.112 57.260 56.048 0.168 0.000 1.342 315 H CB 0.332 30.111 29.762 0.028 0.000 1.395 315 H HN 0.393 nan 8.280 nan 0.000 0.530 316 D N 1.219 121.762 120.400 0.237 0.000 2.508 316 D HA -0.013 4.627 4.640 -0.000 0.000 0.224 316 D C 0.942 177.323 176.300 0.135 0.000 1.171 316 D CA -0.025 54.069 54.000 0.157 0.000 1.006 316 D CB 0.469 41.350 40.800 0.136 0.000 1.073 316 D HN 0.288 nan 8.370 nan 0.000 0.513 317 Q N 2.100 121.942 119.800 0.071 0.000 2.187 317 Q HA -0.007 4.333 4.340 -0.000 0.000 0.199 317 Q C 1.744 177.800 176.000 0.093 0.000 0.957 317 Q CA 0.590 56.472 55.803 0.132 0.000 0.857 317 Q CB 0.212 28.968 28.738 0.031 0.000 0.929 317 Q HN 0.508 nan 8.270 nan 0.000 0.453 318 R N 0.405 120.895 120.500 -0.017 0.000 2.081 318 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 318 R C 2.359 178.619 176.300 -0.065 0.000 1.131 318 R CA 1.233 57.285 56.100 -0.080 0.000 0.960 318 R CB -0.257 30.011 30.300 -0.053 0.000 0.856 318 R HN 0.125 nan 8.270 nan 0.000 0.436 319 R N 0.387 120.898 120.500 0.020 0.000 2.096 319 R HA -0.224 4.116 4.340 -0.000 0.000 0.240 319 R C 2.105 178.448 176.300 0.072 0.000 1.139 319 R CA 1.977 58.102 56.100 0.043 0.000 0.952 319 R CB -0.451 29.893 30.300 0.073 0.000 0.854 319 R HN 0.196 nan 8.270 nan 0.000 0.436 320 F N 1.267 121.227 119.950 0.018 0.000 2.069 320 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 320 F C 1.806 177.633 175.800 0.045 0.000 1.113 320 F CA 1.711 59.757 58.000 0.076 0.000 1.214 320 F CB -0.477 38.603 39.000 0.133 0.000 0.978 320 F HN 0.020 nan 8.300 nan 0.000 0.474 321 L N 0.162 121.165 121.223 -0.366 0.000 2.012 321 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 321 L C 2.484 179.033 176.870 -0.536 0.000 1.073 321 L CA 1.847 56.300 54.840 -0.645 0.000 0.748 321 L CB -0.914 40.637 42.059 -0.848 0.000 0.891 321 L HN 0.202 nan 8.230 nan 0.000 0.431 322 E N 0.201 120.173 120.200 -0.381 0.000 2.048 322 E HA -0.278 4.072 4.350 -0.000 0.000 0.202 322 E C 2.303 178.868 176.600 -0.058 0.000 1.021 322 E CA 1.547 57.892 56.400 -0.091 0.000 0.825 322 E CB -0.270 29.419 29.700 -0.019 0.000 0.756 322 E HN 0.421 nan 8.360 nan 0.000 0.454 323 L N -0.153 121.030 121.223 -0.067 0.000 2.083 323 L HA -0.172 4.167 4.340 -0.000 0.000 0.209 323 L C 2.362 179.181 176.870 -0.085 0.000 1.083 323 L CA 0.746 55.594 54.840 0.014 0.000 0.752 323 L CB -0.315 41.835 42.059 0.151 0.000 0.899 323 L HN 0.139 nan 8.230 nan 0.000 0.433 324 F N 0.757 120.453 119.950 -0.422 0.000 2.075 324 F HA -0.308 4.218 4.527 -0.000 0.000 0.297 324 F C 2.787 178.407 175.800 -0.299 0.000 1.113 324 F CA 2.123 59.815 58.000 -0.514 0.000 1.218 324 F CB -0.218 38.265 39.000 -0.861 0.000 0.984 324 F HN 0.045 nan 8.300 nan 0.000 0.472 325 Q N 0.060 119.821 119.800 -0.065 0.000 2.050 325 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 325 Q C 2.276 178.208 176.000 -0.112 0.000 0.980 325 Q CA 2.738 58.523 55.803 -0.030 0.000 0.840 325 Q CB -0.303 28.508 28.738 0.122 0.000 0.898 325 Q HN 0.510 nan 8.270 nan 0.000 0.424 326 S N -0.959 114.688 115.700 -0.089 0.000 2.395 326 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 326 S C 1.031 175.557 174.600 -0.123 0.000 1.027 326 S CA 1.122 59.274 58.200 -0.079 0.000 0.965 326 S CB 0.064 63.245 63.200 -0.032 0.000 0.812 326 S HN 0.387 nan 8.310 nan 0.000 0.482 327 D N 0.833 121.129 120.400 -0.174 0.000 2.597 327 D HA 0.334 4.974 4.640 -0.000 0.000 0.261 327 D C 1.919 177.993 176.300 -0.377 0.000 1.023 327 D CA 0.504 54.383 54.000 -0.201 0.000 0.927 327 D CB -0.076 40.673 40.800 -0.085 0.000 1.168 327 D HN 0.327 nan 8.370 nan 0.000 0.491 328 L N 0.485 121.359 121.223 -0.582 0.000 2.200 328 L HA 0.248 4.588 4.340 -0.000 0.000 0.200 328 L C 2.434 178.834 176.870 -0.783 0.000 1.072 328 L CA 0.730 55.108 54.840 -0.770 0.000 0.787 328 L CB -0.419 41.025 42.059 -1.024 0.000 0.957 328 L HN -0.081 nan 8.230 nan 0.000 0.459 329 A N 0.977 123.218 122.820 -0.965 0.000 1.883 329 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 329 A C -0.059 177.340 177.584 -0.309 0.000 1.186 329 A CA 1.742 53.392 52.037 -0.646 0.000 0.624 329 A CB -1.788 16.965 19.000 -0.411 0.000 0.822 329 A HN 0.260 nan 8.150 nan 0.000 0.444 330 P HA -0.152 nan 4.420 nan 0.000 0.215 330 P C 1.412 178.626 177.300 -0.143 0.000 1.153 330 P CA 1.329 64.335 63.100 -0.157 0.000 0.853 330 P CB -0.129 31.489 31.700 -0.136 0.000 0.788 331 R N -0.823 119.569 120.500 -0.180 0.000 2.075 331 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 331 R C 2.364 178.593 176.300 -0.118 0.000 1.126 331 R CA 1.074 57.087 56.100 -0.145 0.000 0.963 331 R CB -1.077 29.120 30.300 -0.172 0.000 0.858 331 R HN 0.236 nan 8.270 nan 0.000 0.435 332 L N 0.312 121.445 121.223 -0.150 0.000 2.056 332 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 332 L C 2.549 179.408 176.870 -0.018 0.000 1.078 332 L CA 1.022 55.821 54.840 -0.068 0.000 0.749 332 L CB -0.302 41.714 42.059 -0.072 0.000 0.901 332 L HN 0.063 nan 8.230 nan 0.000 0.433 333 R N 0.013 120.490 120.500 -0.038 0.000 2.127 333 R HA -0.026 4.314 4.340 -0.000 0.000 0.238 333 R C 0.269 176.558 176.300 -0.018 0.000 1.134 333 R CA 0.666 56.757 56.100 -0.014 0.000 0.975 333 R CB -0.454 29.830 30.300 -0.026 0.000 0.865 333 R HN 0.262 nan 8.270 nan 0.000 0.447 334 R N 0.000 120.479 120.500 -0.035 0.000 2.786 334 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 334 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 334 R CB 0.000 30.288 30.300 -0.020 0.000 0.687 334 R HN 0.000 nan 8.270 nan 0.000 0.535