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 3mae_1_B DATA FIRST_RESID 177 DATA SEQUENCE TPPVRSAAGD KEIPINGVRK AIAKHMSVSK QEIPHAWMMV EVDATGLVRY DATA SEQUENCE RNAVKDSFKK EEGYSLTYFA FFIKAVAQAL KEFPQLNSTW AGDKIIEHAN DATA SEQUENCE INISIAIAAG DLLYVPVIKN ADEKSIKGIA REISELAGKA RNGKLSQADM DATA SEQUENCE EGGTFTVNST GSFGSVQSMG IINHPQAAIL QVESIVKRPV IIDDMIAVRD DATA SEQUENCE MVNLCLSIDH RILDGLLAGK FLQAIKANVE KISKENTALY 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 177 T HA 0.000 nan 4.350 nan 0.000 0.228 177 T C 0.000 174.692 174.700 -0.013 0.000 1.109 177 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 177 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 178 P HA 0.626 nan 4.420 nan 0.000 0.276 178 P C -2.704 174.588 177.300 -0.014 0.000 1.252 178 P CA -1.094 61.998 63.100 -0.014 0.000 0.802 178 P CB 0.071 31.762 31.700 -0.016 0.000 1.035 179 P HA 0.008 nan 4.420 nan 0.000 0.271 179 P C 0.374 177.666 177.300 -0.014 0.000 1.216 179 P CA -0.157 62.935 63.100 -0.013 0.000 0.771 179 P CB 0.694 32.387 31.700 -0.012 0.000 0.864 180 V N 0.288 120.194 119.914 -0.014 0.000 3.660 180 V HA 0.297 4.417 4.120 0.001 0.000 0.276 180 V C 0.774 176.860 176.094 -0.014 0.000 1.317 180 V CA 0.248 62.539 62.300 -0.015 0.000 1.097 180 V CB -0.581 31.233 31.823 -0.015 0.000 0.863 180 V HN 0.334 nan 8.190 nan 0.000 0.438 181 R N 0.678 121.170 120.500 -0.013 0.000 2.740 181 R HA 0.660 5.000 4.340 0.001 0.000 0.282 181 R C 0.265 176.558 176.300 -0.012 0.000 0.969 181 R CA 0.429 56.522 56.100 -0.012 0.000 0.918 181 R CB 1.960 32.254 30.300 -0.011 0.000 1.175 181 R HN 0.398 nan 8.270 nan 0.000 0.464 182 S N -0.795 114.898 115.700 -0.012 0.000 2.787 182 S HA 0.446 4.916 4.470 0.001 0.000 0.255 182 S C -0.068 174.526 174.600 -0.010 0.000 1.051 182 S CA -0.294 57.899 58.200 -0.011 0.000 1.124 182 S CB 1.171 64.364 63.200 -0.012 0.000 1.104 182 S HN 0.649 nan 8.310 nan 0.000 0.623 183 A N 0.351 123.166 122.820 -0.010 0.000 2.604 183 A HA 0.889 5.209 4.320 0.001 0.000 0.295 183 A C 0.769 178.348 177.584 -0.008 0.000 1.067 183 A CA -0.304 51.728 52.037 -0.009 0.000 0.683 183 A CB 0.212 19.207 19.000 -0.009 0.000 1.281 183 A HN 0.694 nan 8.150 nan 0.000 0.407 184 A N 0.599 123.414 122.820 -0.007 0.000 1.978 184 A HA 0.176 4.497 4.320 0.001 0.000 0.220 184 A C 1.808 179.388 177.584 -0.007 0.000 1.170 184 A CA 2.412 54.445 52.037 -0.007 0.000 0.636 184 A CB -0.735 18.262 19.000 -0.006 0.000 0.810 184 A HN 1.968 nan 8.150 nan 0.000 0.448 185 G N -0.494 108.302 108.800 -0.007 0.000 3.181 185 G HA2 0.243 4.203 3.960 0.001 0.000 0.219 185 G HA3 0.243 4.203 3.960 0.001 0.000 0.219 185 G C -0.483 174.412 174.900 -0.008 0.000 1.182 185 G CA -0.100 44.996 45.100 -0.007 0.000 0.791 185 G HN 0.329 nan 8.290 nan 0.000 0.537 186 D N 0.709 121.104 120.400 -0.009 0.000 2.424 186 D HA 0.172 4.812 4.640 0.001 0.000 0.244 186 D C 0.330 176.624 176.300 -0.010 0.000 1.134 186 D CA 0.428 54.422 54.000 -0.010 0.000 0.881 186 D CB 1.242 42.035 40.800 -0.011 0.000 1.191 186 D HN 0.094 nan 8.370 nan 0.000 0.445 187 K N 2.113 122.506 120.400 -0.011 0.000 2.211 187 K HA 0.175 4.495 4.320 0.001 0.000 0.275 187 K C -0.476 176.117 176.600 -0.012 0.000 1.024 187 K CA -0.459 55.821 56.287 -0.010 0.000 0.887 187 K CB 0.694 33.188 32.500 -0.011 0.000 1.084 187 K HN 0.329 nan 8.250 nan 0.000 0.463 188 E N 4.739 124.932 120.200 -0.011 0.000 2.146 188 E HA 0.234 4.585 4.350 0.001 0.000 0.282 188 E C -0.645 175.948 176.600 -0.011 0.000 0.989 188 E CA -0.429 55.964 56.400 -0.011 0.000 0.799 188 E CB 1.376 31.070 29.700 -0.010 0.000 1.088 188 E HN 0.460 nan 8.360 nan 0.000 0.397 189 I N 5.474 126.036 120.570 -0.013 0.000 2.354 189 I HA 0.241 4.411 4.170 0.001 0.000 0.286 189 I C -1.831 174.278 176.117 -0.013 0.000 1.007 189 I CA -2.098 59.194 61.300 -0.013 0.000 1.167 189 I CB 1.025 39.015 38.000 -0.016 0.000 1.320 189 I HN 0.300 nan 8.210 nan 0.000 0.458 190 P HA 0.320 nan 4.420 nan 0.000 0.271 190 P C -0.694 176.599 177.300 -0.010 0.000 1.218 190 P CA -0.094 63.001 63.100 -0.009 0.000 0.780 190 P CB 1.154 32.851 31.700 -0.006 0.000 0.901 191 I N 2.442 123.006 120.570 -0.011 0.000 2.312 191 I HA 0.144 4.314 4.170 0.001 0.000 0.290 191 I C 0.868 176.981 176.117 -0.008 0.000 1.008 191 I CA -0.887 60.406 61.300 -0.012 0.000 1.226 191 I CB 0.658 38.649 38.000 -0.015 0.000 1.371 191 I HN 0.394 nan 8.210 nan 0.000 0.468 192 N N 4.144 122.840 118.700 -0.007 0.000 2.415 192 N HA 0.112 4.853 4.740 0.001 0.000 0.248 192 N C 1.331 176.841 175.510 -0.001 0.000 1.271 192 N CA -0.110 52.939 53.050 -0.002 0.000 0.913 192 N CB 0.619 39.107 38.487 0.001 0.000 1.129 192 N HN 0.646 nan 8.380 nan 0.000 0.444 193 G N -0.132 108.671 108.800 0.004 0.000 2.475 193 G HA2 -0.257 3.703 3.960 0.001 0.000 0.220 193 G HA3 -0.257 3.703 3.960 0.001 0.000 0.220 193 G C 1.123 176.027 174.900 0.007 0.000 1.125 193 G CA 1.020 46.124 45.100 0.007 0.000 0.755 193 G HN 0.398 nan 8.290 nan 0.000 0.565 194 V N 0.341 120.259 119.914 0.008 0.000 2.270 194 V HA -0.123 3.998 4.120 0.001 0.000 0.245 194 V C 2.749 178.832 176.094 -0.017 0.000 1.043 194 V CA 2.120 64.424 62.300 0.006 0.000 1.014 194 V CB -0.482 31.355 31.823 0.023 0.000 0.645 194 V HN 0.377 nan 8.190 nan 0.000 0.447 195 R N 0.045 120.528 120.500 -0.028 0.000 2.115 195 R HA -0.165 4.175 4.340 0.001 0.000 0.230 195 R C 2.391 178.677 176.300 -0.023 0.000 1.111 195 R CA 1.576 57.651 56.100 -0.042 0.000 0.976 195 R CB -0.185 30.088 30.300 -0.046 0.000 0.870 195 R HN 0.433 nan 8.270 nan 0.000 0.445 196 K N -0.371 120.022 120.400 -0.012 0.000 2.148 196 K HA -0.075 4.246 4.320 0.001 0.000 0.204 196 K C 1.762 178.367 176.600 0.009 0.000 1.050 196 K CA 1.164 57.449 56.287 -0.003 0.000 0.942 196 K CB 0.010 32.509 32.500 -0.001 0.000 0.724 196 K HN 0.229 nan 8.250 nan 0.000 0.446 197 A N 1.322 124.149 122.820 0.011 0.000 1.872 197 A HA -0.099 4.222 4.320 0.001 0.000 0.214 197 A C 1.920 179.531 177.584 0.044 0.000 1.187 197 A CA 0.906 52.958 52.037 0.025 0.000 0.614 197 A CB -0.365 18.643 19.000 0.014 0.000 0.826 197 A HN 0.190 nan 8.150 nan 0.000 0.442 198 I N 0.413 120.996 120.570 0.022 0.000 2.151 198 I HA -0.289 3.882 4.170 0.001 0.000 0.243 198 I C 2.913 179.069 176.117 0.065 0.000 1.080 198 I CA 1.648 62.971 61.300 0.039 0.000 1.339 198 I CB -1.649 36.339 38.000 -0.019 0.000 1.039 198 I HN 0.367 nan 8.210 nan 0.000 0.409 199 A N 0.304 123.139 122.820 0.025 0.000 1.933 199 A HA -0.237 4.084 4.320 0.001 0.000 0.218 199 A C 2.358 179.953 177.584 0.019 0.000 1.175 199 A CA 1.872 53.915 52.037 0.010 0.000 0.628 199 A CB -0.457 18.538 19.000 -0.009 0.000 0.814 199 A HN 0.296 nan 8.150 nan 0.000 0.444 200 K N -1.044 119.379 120.400 0.038 0.000 2.155 200 K HA -0.125 4.195 4.320 0.001 0.000 0.203 200 K C 1.852 178.489 176.600 0.062 0.000 1.052 200 K CA 1.525 57.834 56.287 0.037 0.000 0.948 200 K CB -0.394 32.130 32.500 0.040 0.000 0.728 200 K HN 0.652 nan 8.250 nan 0.000 0.448 201 H N -0.326 118.745 119.070 0.002 0.000 2.357 201 H HA -0.026 4.530 4.556 0.001 0.000 0.301 201 H C 1.618 176.953 175.328 0.010 0.000 1.082 201 H CA 2.119 58.178 56.048 0.019 0.000 1.342 201 H CB 0.098 29.880 29.762 0.034 0.000 1.389 201 H HN 0.076 nan 8.280 nan 0.000 0.511 202 M N -0.269 119.323 119.600 -0.014 0.000 2.108 202 M HA -0.152 4.328 4.480 0.001 0.000 0.261 202 M C 2.395 178.630 176.300 -0.108 0.000 1.066 202 M CA 1.342 56.598 55.300 -0.073 0.000 1.107 202 M CB -0.821 31.764 32.600 -0.025 0.000 1.356 202 M HN 0.247 nan 8.290 nan 0.000 0.406 203 S N 0.377 116.028 115.700 -0.082 0.000 2.368 203 S HA -0.073 4.398 4.470 0.001 0.000 0.224 203 S C 2.180 176.712 174.600 -0.114 0.000 1.029 203 S CA 1.050 59.198 58.200 -0.086 0.000 0.988 203 S CB -0.369 62.796 63.200 -0.058 0.000 0.838 203 S HN 0.246 nan 8.310 nan 0.000 0.462 204 V N 1.913 121.747 119.914 -0.132 0.000 2.295 204 V HA -0.180 3.940 4.120 0.001 0.000 0.246 204 V C 2.446 178.375 176.094 -0.275 0.000 1.049 204 V CA 1.975 64.163 62.300 -0.185 0.000 1.024 204 V CB -0.928 30.800 31.823 -0.159 0.000 0.648 204 V HN 0.442 nan 8.190 nan 0.000 0.447 205 S N -0.558 114.968 115.700 -0.289 0.000 2.359 205 S HA -0.230 4.240 4.470 0.001 0.000 0.224 205 S C 2.058 176.631 174.600 -0.045 0.000 1.035 205 S CA 1.364 59.449 58.200 -0.192 0.000 1.018 205 S CB -0.319 62.790 63.200 -0.153 0.000 0.876 205 S HN 0.412 nan 8.310 nan 0.000 0.448 206 K N 1.198 121.542 120.400 -0.093 0.000 2.097 206 K HA 0.025 4.346 4.320 0.001 0.000 0.205 206 K C 2.297 178.848 176.600 -0.081 0.000 1.050 206 K CA 1.072 57.287 56.287 -0.121 0.000 0.938 206 K CB -0.369 32.019 32.500 -0.188 0.000 0.718 206 K HN 0.477 nan 8.250 nan 0.000 0.442 207 Q N -0.027 119.715 119.800 -0.096 0.000 2.083 207 Q HA -0.141 4.199 4.340 0.001 0.000 0.198 207 Q C 1.756 177.707 176.000 -0.081 0.000 0.969 207 Q CA 1.233 56.986 55.803 -0.084 0.000 0.838 207 Q CB 0.061 28.747 28.738 -0.086 0.000 0.900 207 Q HN 0.149 nan 8.270 nan 0.000 0.436 208 E N 0.032 120.161 120.200 -0.117 0.000 2.170 208 E HA 0.066 4.416 4.350 0.001 0.000 0.191 208 E C -0.190 176.363 176.600 -0.077 0.000 0.981 208 E CA 0.475 56.802 56.400 -0.122 0.000 0.830 208 E CB 0.481 30.023 29.700 -0.263 0.000 0.775 208 E HN 0.186 nan 8.360 nan 0.000 0.470 209 I N 2.205 122.767 120.570 -0.013 0.000 2.362 209 I HA 0.254 4.424 4.170 0.001 0.000 0.289 209 I C -2.308 173.873 176.117 0.106 0.000 0.994 209 I CA -2.520 58.784 61.300 0.008 0.000 1.158 209 I CB 1.837 39.839 38.000 0.003 0.000 1.315 209 I HN -0.165 nan 8.210 nan 0.000 0.451 210 P HA 0.183 nan 4.420 nan 0.000 0.277 210 P C -0.885 176.484 177.300 0.115 0.000 1.354 210 P CA -0.233 62.904 63.100 0.062 0.000 0.891 210 P CB -0.019 31.663 31.700 -0.029 0.000 1.058 211 H N 1.853 120.931 119.070 0.013 0.000 2.683 211 H HA 0.540 5.096 4.556 0.001 0.000 0.339 211 H C 0.612 176.000 175.328 0.101 0.000 1.081 211 H CA 0.358 56.440 56.048 0.055 0.000 1.432 211 H CB 0.615 30.400 29.762 0.039 0.000 1.462 211 H HN 0.477 nan 8.280 nan 0.000 0.557 212 A N 2.696 125.658 122.820 0.238 0.000 2.479 212 A HA 0.623 4.943 4.320 0.001 0.000 0.296 212 A C -1.703 176.069 177.584 0.312 0.000 1.121 212 A CA -0.743 51.454 52.037 0.268 0.000 0.743 212 A CB 1.326 20.519 19.000 0.322 0.000 1.323 212 A HN 0.709 nan 8.150 nan 0.000 0.415 213 W N 0.912 122.256 121.300 0.074 0.000 3.138 213 W HA 0.732 5.392 4.660 0.001 0.000 0.331 213 W C -1.354 175.192 176.519 0.045 0.000 1.166 213 W CA -0.291 57.088 57.345 0.058 0.000 1.212 213 W CB 1.829 31.324 29.460 0.058 0.000 1.399 213 W HN 0.689 nan 8.180 nan 0.000 0.514 214 M N 6.508 125.703 119.600 -0.675 0.000 2.501 214 M HA 0.514 4.994 4.480 0.001 0.000 0.293 214 M C -1.394 174.332 176.300 -0.957 0.000 1.192 214 M CA -0.984 53.923 55.300 -0.653 0.000 0.886 214 M CB 2.685 35.110 32.600 -0.292 0.000 1.710 214 M HN 0.531 nan 8.290 nan 0.000 0.457 215 M N 3.566 122.746 119.600 -0.700 0.000 2.378 215 M HA 0.623 5.104 4.480 0.001 0.000 0.289 215 M C -1.879 174.269 176.300 -0.253 0.000 1.136 215 M CA -0.716 54.274 55.300 -0.517 0.000 0.917 215 M CB 2.019 34.271 32.600 -0.580 0.000 1.669 215 M HN 0.566 nan 8.290 nan 0.000 0.461 216 V N 1.106 120.919 119.914 -0.167 0.000 2.914 216 V HA 0.666 4.787 4.120 0.001 0.000 0.314 216 V C -0.757 175.298 176.094 -0.065 0.000 1.084 216 V CA -0.747 61.492 62.300 -0.102 0.000 0.963 216 V CB 1.947 33.715 31.823 -0.091 0.000 1.025 216 V HN 0.915 nan 8.190 nan 0.000 0.432 217 E N 1.764 121.938 120.200 -0.043 0.000 2.283 217 E HA 0.656 5.007 4.350 0.001 0.000 0.278 217 E C -1.174 175.416 176.600 -0.018 0.000 1.027 217 E CA -0.552 55.834 56.400 -0.024 0.000 0.843 217 E CB 2.055 31.745 29.700 -0.017 0.000 1.062 217 E HN 0.636 nan 8.360 nan 0.000 0.401 218 V N 2.843 122.756 119.914 -0.003 0.000 2.577 218 V HA 0.086 4.207 4.120 0.001 0.000 0.303 218 V C -0.592 175.513 176.094 0.017 0.000 1.042 218 V CA -0.947 61.361 62.300 0.013 0.000 0.872 218 V CB 1.942 33.794 31.823 0.048 0.000 0.998 218 V HN 0.651 nan 8.190 nan 0.000 0.423 219 D N 3.940 124.342 120.400 0.003 0.000 2.359 219 D HA 0.351 4.991 4.640 0.001 0.000 0.250 219 D C 0.637 176.931 176.300 -0.010 0.000 1.264 219 D CA 0.122 54.117 54.000 -0.007 0.000 0.911 219 D CB 1.656 42.446 40.800 -0.016 0.000 1.056 219 D HN 0.697 nan 8.370 nan 0.000 0.499 220 A N 3.123 125.940 122.820 -0.006 0.000 2.460 220 A HA 0.096 4.417 4.320 0.001 0.000 0.258 220 A C 1.812 179.354 177.584 -0.070 0.000 1.300 220 A CA -0.173 51.848 52.037 -0.027 0.000 0.913 220 A CB -0.001 19.028 19.000 0.048 0.000 1.031 220 A HN 0.521 nan 8.150 nan 0.000 0.512 221 T N -0.095 114.427 114.554 -0.053 0.000 2.684 221 T HA -0.121 4.230 4.350 0.001 0.000 0.267 221 T C 2.076 176.745 174.700 -0.051 0.000 1.036 221 T CA 1.772 63.843 62.100 -0.048 0.000 1.148 221 T CB -0.387 68.462 68.868 -0.032 0.000 0.863 221 T HN 0.551 nan 8.240 nan 0.000 0.436 222 G N 1.279 110.042 108.800 -0.061 0.000 2.440 222 G HA2 -0.167 3.793 3.960 0.001 0.000 0.218 222 G HA3 -0.167 3.793 3.960 0.001 0.000 0.218 222 G C 1.521 176.366 174.900 -0.092 0.000 1.154 222 G CA 0.655 45.716 45.100 -0.065 0.000 0.767 222 G HN 0.475 nan 8.290 nan 0.000 0.552 223 L N 0.360 121.485 121.223 -0.165 0.000 2.046 223 L HA -0.062 4.278 4.340 0.001 0.000 0.208 223 L C 2.915 179.656 176.870 -0.214 0.000 1.077 223 L CA 0.939 55.599 54.840 -0.301 0.000 0.747 223 L CB -0.165 41.658 42.059 -0.393 0.000 0.896 223 L HN 0.131 nan 8.230 nan 0.000 0.432 224 V N 0.099 119.959 119.914 -0.090 0.000 2.295 224 V HA -0.279 3.842 4.120 0.001 0.000 0.246 224 V C 2.648 178.775 176.094 0.055 0.000 1.049 224 V CA 2.018 64.352 62.300 0.056 0.000 1.024 224 V CB -0.621 31.183 31.823 -0.032 0.000 0.648 224 V HN 0.455 nan 8.190 nan 0.000 0.447 225 R N -1.311 119.196 120.500 0.012 0.000 2.081 225 R HA -0.187 4.154 4.340 0.001 0.000 0.235 225 R C 2.350 178.666 176.300 0.027 0.000 1.131 225 R CA 2.031 58.144 56.100 0.021 0.000 0.960 225 R CB -0.520 29.793 30.300 0.022 0.000 0.856 225 R HN 0.606 nan 8.270 nan 0.000 0.436 226 Y N 1.559 121.792 120.300 -0.111 0.000 2.181 226 Y HA -0.189 4.361 4.550 0.001 0.000 0.288 226 Y C 2.525 178.354 175.900 -0.118 0.000 1.146 226 Y CA 1.418 59.451 58.100 -0.111 0.000 1.164 226 Y CB -0.080 38.295 38.460 -0.141 0.000 0.982 226 Y HN -0.136 nan 8.280 nan 0.000 0.515 227 R N 0.624 120.986 120.500 -0.230 0.000 2.066 227 R HA -0.155 4.185 4.340 0.001 0.000 0.232 227 R C 1.539 177.715 176.300 -0.208 0.000 1.131 227 R CA 1.741 57.676 56.100 -0.276 0.000 0.955 227 R CB -0.602 29.505 30.300 -0.322 0.000 0.851 227 R HN 0.397 nan 8.270 nan 0.000 0.432 228 N N 0.761 119.390 118.700 -0.119 0.000 2.381 228 N HA -0.082 4.658 4.740 0.001 0.000 0.182 228 N C 1.481 176.942 175.510 -0.082 0.000 1.025 228 N CA 1.153 54.157 53.050 -0.076 0.000 0.888 228 N CB -0.164 38.319 38.487 -0.006 0.000 0.965 228 N HN 0.292 nan 8.380 nan 0.000 0.438 229 A N 0.378 123.130 122.820 -0.113 0.000 2.014 229 A HA -0.031 4.290 4.320 0.001 0.000 0.218 229 A C 2.108 179.614 177.584 -0.130 0.000 1.163 229 A CA 1.496 53.470 52.037 -0.105 0.000 0.652 229 A CB -0.174 18.767 19.000 -0.098 0.000 0.808 229 A HN 0.212 nan 8.150 nan 0.000 0.449 230 V N -2.323 117.468 119.914 -0.205 0.000 3.645 230 V HA 0.093 4.214 4.120 0.001 0.000 0.275 230 V C 1.744 177.804 176.094 -0.056 0.000 1.356 230 V CA 0.963 63.168 62.300 -0.157 0.000 1.051 230 V CB -0.373 31.275 31.823 -0.292 0.000 0.828 230 V HN 0.609 nan 8.190 nan 0.000 0.441 231 K N 0.655 121.005 120.400 -0.083 0.000 2.147 231 K HA -0.122 4.198 4.320 0.001 0.000 0.205 231 K C 1.504 178.131 176.600 0.044 0.000 1.049 231 K CA 2.041 58.304 56.287 -0.040 0.000 0.936 231 K CB -0.462 31.981 32.500 -0.095 0.000 0.722 231 K HN 0.434 nan 8.250 nan 0.000 0.446 232 D N 1.466 121.878 120.400 0.020 0.000 2.091 232 D HA -0.110 4.530 4.640 0.001 0.000 0.199 232 D C 2.189 178.512 176.300 0.038 0.000 0.980 232 D CA 1.932 55.947 54.000 0.025 0.000 0.831 232 D CB -0.057 40.747 40.800 0.006 0.000 0.987 232 D HN 0.453 nan 8.370 nan 0.000 0.460 233 S N 0.017 115.743 115.700 0.043 0.000 2.453 233 S HA -0.111 4.359 4.470 0.001 0.000 0.231 233 S C 1.929 176.557 174.600 0.048 0.000 1.005 233 S CA 0.101 58.321 58.200 0.034 0.000 0.949 233 S CB -0.596 62.623 63.200 0.032 0.000 0.774 233 S HN 0.195 nan 8.310 nan 0.000 0.510 234 F N 2.378 122.296 119.950 -0.054 0.000 2.113 234 F HA 0.125 4.652 4.527 0.001 0.000 0.297 234 F C 2.449 178.167 175.800 -0.136 0.000 1.103 234 F CA 1.564 59.520 58.000 -0.074 0.000 1.248 234 F CB -0.197 38.764 39.000 -0.065 0.000 0.999 234 F HN 0.103 nan 8.300 nan 0.000 0.475 235 K N -0.028 120.423 120.400 0.085 0.000 2.148 235 K HA -0.191 4.129 4.320 0.001 0.000 0.204 235 K C 2.039 178.575 176.600 -0.106 0.000 1.050 235 K CA 1.169 57.445 56.287 -0.018 0.000 0.942 235 K CB 0.010 32.543 32.500 0.056 0.000 0.724 235 K HN 0.048 nan 8.250 nan 0.000 0.446 236 K N 0.880 121.232 120.400 -0.079 0.000 2.026 236 K HA -0.162 4.159 4.320 0.001 0.000 0.208 236 K C 1.879 178.396 176.600 -0.138 0.000 1.048 236 K CA 1.660 57.897 56.287 -0.084 0.000 0.929 236 K CB -0.056 32.413 32.500 -0.051 0.000 0.713 236 K HN 0.226 nan 8.250 nan 0.000 0.439 237 E N -0.052 120.029 120.200 -0.199 0.000 2.051 237 E HA -0.116 4.235 4.350 0.001 0.000 0.189 237 E C 1.339 177.738 176.600 -0.335 0.000 0.979 237 E CA 0.847 57.105 56.400 -0.237 0.000 0.803 237 E CB 0.253 29.815 29.700 -0.231 0.000 0.761 237 E HN 0.164 nan 8.360 nan 0.000 0.451 238 E N -0.954 118.900 120.200 -0.577 0.000 2.250 238 E HA 0.054 4.404 4.350 0.001 0.000 0.192 238 E C 1.411 177.651 176.600 -0.600 0.000 0.986 238 E CA 0.878 56.803 56.400 -0.791 0.000 0.849 238 E CB 0.778 29.498 29.700 -1.633 0.000 0.797 238 E HN 0.447 nan 8.360 nan 0.000 0.482 239 G N 1.028 109.579 108.800 -0.415 0.000 2.195 239 G HA2 -0.266 3.694 3.960 0.001 0.000 0.246 239 G HA3 -0.266 3.694 3.960 0.001 0.000 0.246 239 G C 0.032 174.929 174.900 -0.005 0.000 0.984 239 G CA 0.561 45.575 45.100 -0.143 0.000 0.633 239 G HN 0.318 nan 8.290 nan 0.000 0.525 240 Y N 0.504 120.819 120.300 0.025 0.000 2.545 240 Y HA 0.797 5.347 4.550 0.001 0.000 0.348 240 Y C 0.265 176.301 175.900 0.226 0.000 1.002 240 Y CA -1.170 56.993 58.100 0.105 0.000 1.039 240 Y CB 0.964 39.491 38.460 0.112 0.000 1.271 240 Y HN 0.520 nan 8.280 nan 0.000 0.467 241 S N 2.353 118.264 115.700 0.352 0.000 2.584 241 S HA 0.488 4.958 4.470 0.001 0.000 0.273 241 S C -0.787 173.978 174.600 0.275 0.000 1.311 241 S CA -0.752 57.613 58.200 0.275 0.000 1.034 241 S CB 1.400 64.685 63.200 0.141 0.000 0.939 241 S HN 0.822 nan 8.310 nan 0.000 0.513 242 L N 3.230 124.476 121.223 0.038 0.000 2.257 242 L HA 0.508 4.848 4.340 0.001 0.000 0.290 242 L C 0.373 177.172 176.870 -0.118 0.000 1.044 242 L CA 0.141 54.837 54.840 -0.239 0.000 0.810 242 L CB 0.982 42.538 42.059 -0.838 0.000 1.193 242 L HN 1.049 nan 8.230 nan 0.000 0.425 243 T N 0.730 115.274 114.554 -0.016 0.000 2.912 243 T HA 0.299 4.649 4.350 0.001 0.000 0.280 243 T C 1.090 175.866 174.700 0.125 0.000 0.989 243 T CA -0.219 61.879 62.100 -0.005 0.000 0.995 243 T CB 0.480 69.424 68.868 0.126 0.000 1.077 243 T HN 0.445 nan 8.240 nan 0.000 0.531 244 Y N -0.755 119.709 120.300 0.273 0.000 2.274 244 Y HA 0.024 4.574 4.550 0.001 0.000 0.290 244 Y C 2.081 178.301 175.900 0.534 0.000 1.145 244 Y CA 0.741 59.035 58.100 0.323 0.000 1.203 244 Y CB -0.809 37.836 38.460 0.309 0.000 0.984 244 Y HN 0.775 nan 8.280 nan 0.000 0.533 245 F N 0.176 120.419 119.950 0.488 0.000 2.161 245 F HA -0.268 4.259 4.527 0.001 0.000 0.300 245 F C 2.401 178.402 175.800 0.335 0.000 1.089 245 F CA 0.859 59.126 58.000 0.445 0.000 1.282 245 F CB -0.152 38.995 39.000 0.245 0.000 1.010 245 F HN 0.055 nan 8.300 nan 0.000 0.485 246 A N 0.183 123.122 122.820 0.199 0.000 1.908 246 A HA -0.225 4.096 4.320 0.001 0.000 0.218 246 A C 1.928 179.416 177.584 -0.159 0.000 1.181 246 A CA 1.792 53.787 52.037 -0.071 0.000 0.627 246 A CB -1.435 17.470 19.000 -0.158 0.000 0.818 246 A HN 0.457 nan 8.150 nan 0.000 0.445 247 F N -1.355 118.535 119.950 -0.100 0.000 2.134 247 F HA -0.093 4.435 4.527 0.001 0.000 0.299 247 F C 2.086 177.747 175.800 -0.231 0.000 1.097 247 F CA 1.426 59.308 58.000 -0.197 0.000 1.264 247 F CB -0.621 38.207 39.000 -0.286 0.000 1.001 247 F HN 0.222 nan 8.300 nan 0.000 0.479 248 F N -0.210 119.814 119.950 0.123 0.000 2.134 248 F HA -0.234 4.293 4.527 0.001 0.000 0.299 248 F C 2.337 178.068 175.800 -0.114 0.000 1.097 248 F CA 0.539 58.544 58.000 0.008 0.000 1.264 248 F CB -0.533 38.498 39.000 0.051 0.000 1.001 248 F HN -0.123 nan 8.300 nan 0.000 0.479 249 I N 0.405 120.921 120.570 -0.090 0.000 2.208 249 I HA -0.291 3.879 4.170 0.001 0.000 0.245 249 I C 2.362 178.435 176.117 -0.074 0.000 1.097 249 I CA 1.522 62.729 61.300 -0.156 0.000 1.363 249 I CB -1.219 36.614 38.000 -0.278 0.000 1.051 249 I HN 0.092 nan 8.210 nan 0.000 0.413 250 K N 1.564 121.912 120.400 -0.086 0.000 2.057 250 K HA -0.066 4.255 4.320 0.001 0.000 0.207 250 K C 2.131 178.702 176.600 -0.049 0.000 1.049 250 K CA 1.707 57.948 56.287 -0.078 0.000 0.931 250 K CB -0.436 31.992 32.500 -0.120 0.000 0.714 250 K HN 0.239 nan 8.250 nan 0.000 0.440 251 A N -0.054 122.747 122.820 -0.031 0.000 1.933 251 A HA -0.092 4.228 4.320 0.001 0.000 0.218 251 A C 2.307 179.866 177.584 -0.043 0.000 1.175 251 A CA 1.789 53.809 52.037 -0.028 0.000 0.628 251 A CB -0.687 18.309 19.000 -0.007 0.000 0.814 251 A HN 0.129 nan 8.150 nan 0.000 0.444 252 V N -0.239 119.662 119.914 -0.022 0.000 2.307 252 V HA -0.207 3.913 4.120 0.001 0.000 0.245 252 V C 3.067 179.134 176.094 -0.045 0.000 1.045 252 V CA 1.825 64.094 62.300 -0.050 0.000 1.024 252 V CB -1.223 30.619 31.823 0.032 0.000 0.651 252 V HN 0.607 nan 8.190 nan 0.000 0.449 253 A N -0.569 122.232 122.820 -0.031 0.000 1.908 253 A HA -0.263 4.057 4.320 0.001 0.000 0.218 253 A C 2.168 179.745 177.584 -0.011 0.000 1.181 253 A CA 1.746 53.769 52.037 -0.024 0.000 0.627 253 A CB -0.480 18.507 19.000 -0.021 0.000 0.818 253 A HN 0.538 nan 8.150 nan 0.000 0.445 254 Q N -0.506 119.284 119.800 -0.017 0.000 2.124 254 Q HA -0.079 4.261 4.340 0.001 0.000 0.202 254 Q C 2.343 178.353 176.000 0.016 0.000 0.977 254 Q CA 1.674 57.470 55.803 -0.012 0.000 0.850 254 Q CB -0.870 27.852 28.738 -0.026 0.000 0.901 254 Q HN 0.673 nan 8.270 nan 0.000 0.429 255 A N 0.474 123.312 122.820 0.030 0.000 2.014 255 A HA -0.053 4.267 4.320 0.001 0.000 0.218 255 A C 2.210 180.013 177.584 0.366 0.000 1.163 255 A CA 0.674 52.789 52.037 0.131 0.000 0.652 255 A CB -0.527 18.400 19.000 -0.121 0.000 0.808 255 A HN 0.297 nan 8.150 nan 0.000 0.449 256 L N -0.801 120.573 121.223 0.252 0.000 2.141 256 L HA -0.130 4.211 4.340 0.001 0.000 0.209 256 L C 2.551 179.463 176.870 0.071 0.000 1.094 256 L CA 1.551 56.475 54.840 0.140 0.000 0.763 256 L CB -0.284 41.745 42.059 -0.051 0.000 0.908 256 L HN 0.400 nan 8.230 nan 0.000 0.437 257 K N 0.142 120.564 120.400 0.037 0.000 2.148 257 K HA -0.169 4.151 4.320 0.001 0.000 0.204 257 K C 1.924 178.491 176.600 -0.057 0.000 1.050 257 K CA 1.103 57.385 56.287 -0.008 0.000 0.942 257 K CB 0.148 32.637 32.500 -0.017 0.000 0.724 257 K HN 0.318 nan 8.250 nan 0.000 0.446 258 E N -0.750 119.408 120.200 -0.071 0.000 2.107 258 E HA -0.094 4.256 4.350 0.001 0.000 0.191 258 E C -0.319 175.952 176.600 -0.549 0.000 0.982 258 E CA 0.776 56.988 56.400 -0.313 0.000 0.809 258 E CB 0.217 29.723 29.700 -0.323 0.000 0.756 258 E HN 0.138 nan 8.360 nan 0.000 0.459 259 F N 0.366 120.356 119.950 0.067 0.000 2.564 259 F HA 0.232 4.760 4.527 0.001 0.000 0.361 259 F C -1.820 173.953 175.800 -0.044 0.000 1.161 259 F CA -2.053 55.967 58.000 0.033 0.000 1.198 259 F CB 1.541 40.603 39.000 0.103 0.000 1.424 259 F HN -0.070 nan 8.300 nan 0.000 0.517 260 P HA -0.156 nan 4.420 nan 0.000 0.226 260 P C 0.904 178.208 177.300 0.007 0.000 1.153 260 P CA 1.102 64.213 63.100 0.018 0.000 0.777 260 P CB 0.352 32.050 31.700 -0.003 0.000 0.794 261 Q N -0.488 119.330 119.800 0.028 0.000 2.234 261 Q HA -0.087 4.253 4.340 0.001 0.000 0.206 261 Q C 2.107 178.085 176.000 -0.036 0.000 0.980 261 Q CA 1.052 56.859 55.803 0.007 0.000 0.869 261 Q CB -0.721 28.038 28.738 0.036 0.000 0.912 261 Q HN 0.236 nan 8.270 nan 0.000 0.436 262 L N -0.139 121.019 121.223 -0.108 0.000 2.313 262 L HA -0.000 4.340 4.340 0.001 0.000 0.214 262 L C 0.608 177.474 176.870 -0.006 0.000 1.119 262 L CA 0.790 55.513 54.840 -0.195 0.000 0.809 262 L CB -0.549 41.083 42.059 -0.712 0.000 0.933 262 L HN 0.255 nan 8.230 nan 0.000 0.449 263 N N 0.761 119.465 118.700 0.007 0.000 3.324 263 N HA 0.049 4.789 4.740 0.001 0.000 0.302 263 N C -0.231 175.368 175.510 0.148 0.000 1.360 263 N CA -0.130 52.992 53.050 0.121 0.000 1.190 263 N CB 0.231 38.764 38.487 0.076 0.000 1.462 263 N HN 0.200 nan 8.380 nan 0.000 0.532 264 S N -1.354 114.425 115.700 0.132 0.000 2.720 264 S HA 0.701 5.171 4.470 0.001 0.000 0.287 264 S C -0.726 173.924 174.600 0.084 0.000 1.168 264 S CA -0.693 57.514 58.200 0.011 0.000 0.832 264 S CB 1.978 65.160 63.200 -0.030 0.000 1.166 264 S HN 0.012 nan 8.310 nan 0.000 0.493 265 T N 1.601 116.165 114.554 0.017 0.000 3.032 265 T HA 0.370 4.720 4.350 0.001 0.000 0.312 265 T C -1.596 173.170 174.700 0.110 0.000 1.078 265 T CA -0.404 61.756 62.100 0.099 0.000 1.028 265 T CB 1.088 70.050 68.868 0.155 0.000 1.091 265 T HN 0.664 nan 8.240 nan 0.000 0.457 266 W N 3.446 124.740 121.300 -0.009 0.000 2.287 266 W HA 0.532 5.193 4.660 0.000 0.000 0.313 266 W C -0.221 176.307 176.519 0.014 0.000 1.267 266 W CA -0.637 56.712 57.345 0.005 0.000 1.201 266 W CB 0.538 30.015 29.460 0.029 0.000 1.196 266 W HN 0.745 nan 8.180 nan 0.000 0.536 267 A N 5.063 127.561 122.820 -0.537 0.000 2.594 267 A HA 0.432 4.752 4.320 0.001 0.000 0.292 267 A C 1.011 178.299 177.584 -0.493 0.000 1.026 267 A CA 0.500 52.327 52.037 -0.349 0.000 0.983 267 A CB -0.328 18.551 19.000 -0.201 0.000 1.233 267 A HN 1.370 nan 8.150 nan 0.000 0.519 268 G N 0.765 108.966 108.800 -0.999 0.000 4.300 268 G HA2 -0.488 3.472 3.960 0.001 0.000 0.222 268 G HA3 -0.488 3.472 3.960 0.001 0.000 0.222 268 G C 1.136 175.763 174.900 -0.455 0.000 1.344 268 G CA 1.376 46.181 45.100 -0.493 0.000 1.014 268 G HN 0.502 nan 8.290 nan 0.000 0.641 269 D N 1.112 121.317 120.400 -0.324 0.000 2.120 269 D HA 0.116 4.756 4.640 0.001 0.000 0.202 269 D C 1.445 177.574 176.300 -0.286 0.000 0.972 269 D CA 1.835 55.699 54.000 -0.226 0.000 0.837 269 D CB 0.038 40.753 40.800 -0.142 0.000 0.989 269 D HN 0.701 nan 8.370 nan 0.000 0.469 270 K N -0.583 119.607 120.400 -0.352 0.000 2.439 270 K HA 0.439 4.760 4.320 0.001 0.000 0.260 270 K C -0.956 175.417 176.600 -0.379 0.000 1.032 270 K CA -0.808 55.299 56.287 -0.300 0.000 0.882 270 K CB 1.332 33.723 32.500 -0.182 0.000 1.420 270 K HN -0.072 nan 8.250 nan 0.000 0.455 271 I N 1.543 121.965 120.570 -0.246 0.000 2.378 271 I HA 0.346 4.516 4.170 0.001 0.000 0.291 271 I C -0.338 175.689 176.117 -0.149 0.000 0.992 271 I CA -0.998 60.197 61.300 -0.174 0.000 1.154 271 I CB 1.438 39.393 38.000 -0.074 0.000 1.315 271 I HN 0.386 nan 8.210 nan 0.000 0.448 272 I N 6.230 126.698 120.570 -0.171 0.000 2.312 272 I HA 0.229 4.399 4.170 0.001 0.000 0.290 272 I C 0.013 175.901 176.117 -0.381 0.000 1.008 272 I CA -0.388 60.769 61.300 -0.239 0.000 1.226 272 I CB 0.705 38.568 38.000 -0.230 0.000 1.371 272 I HN 0.531 nan 8.210 nan 0.000 0.468 273 E N 5.789 125.822 120.200 -0.277 0.000 2.200 273 E HA 0.245 4.595 4.350 0.001 0.000 0.283 273 E C -0.742 175.702 176.600 -0.261 0.000 1.015 273 E CA -0.612 55.639 56.400 -0.247 0.000 0.819 273 E CB 0.860 30.497 29.700 -0.104 0.000 1.081 273 E HN 0.432 nan 8.360 nan 0.000 0.397 274 H N 1.538 120.615 119.070 0.011 0.000 2.548 274 H HA 0.150 4.707 4.556 0.001 0.000 0.331 274 H C 0.651 175.984 175.328 0.008 0.000 1.093 274 H CA -0.248 55.807 56.048 0.012 0.000 1.367 274 H CB 1.729 31.504 29.762 0.022 0.000 1.455 274 H HN 0.697 nan 8.280 nan 0.000 0.519 275 A N 3.966 126.859 122.820 0.122 0.000 1.929 275 A HA -0.119 4.201 4.320 0.001 0.000 0.216 275 A C 0.810 178.432 177.584 0.063 0.000 1.176 275 A CA 0.529 52.605 52.037 0.065 0.000 0.628 275 A CB -0.476 18.549 19.000 0.043 0.000 0.816 275 A HN 0.731 nan 8.150 nan 0.000 0.444 276 N N -0.281 118.465 118.700 0.076 0.000 2.470 276 N HA 0.424 5.165 4.740 0.001 0.000 0.268 276 N C -0.841 174.704 175.510 0.057 0.000 1.136 276 N CA 0.027 53.106 53.050 0.048 0.000 0.961 276 N CB 1.019 39.521 38.487 0.025 0.000 1.067 276 N HN 0.266 nan 8.380 nan 0.000 0.468 277 I N 2.568 123.163 120.570 0.043 0.000 2.268 277 I HA 0.145 4.315 4.170 0.001 0.000 0.290 277 I C -0.478 175.668 176.117 0.048 0.000 1.125 277 I CA -0.477 60.851 61.300 0.047 0.000 1.236 277 I CB -0.163 37.853 38.000 0.026 0.000 1.469 277 I HN 0.407 nan 8.210 nan 0.000 0.512 278 N N 7.719 126.455 118.700 0.059 0.000 2.469 278 N HA 0.461 5.202 4.740 0.001 0.000 0.253 278 N C -0.525 175.047 175.510 0.103 0.000 0.970 278 N CA -0.333 52.751 53.050 0.057 0.000 0.940 278 N CB 1.930 40.432 38.487 0.025 0.000 1.128 278 N HN 0.406 nan 8.380 nan 0.000 0.503 279 I N 1.344 121.981 120.570 0.111 0.000 2.297 279 I HA 0.136 4.307 4.170 0.001 0.000 0.291 279 I C 0.284 176.485 176.117 0.140 0.000 1.033 279 I CA -0.402 60.999 61.300 0.169 0.000 1.253 279 I CB 0.615 38.716 38.000 0.168 0.000 1.396 279 I HN 0.208 nan 8.210 nan 0.000 0.476 280 S N 7.753 123.539 115.700 0.144 0.000 2.533 280 S HA 0.387 4.858 4.470 0.001 0.000 0.282 280 S C -0.056 174.642 174.600 0.164 0.000 1.304 280 S CA -0.393 57.882 58.200 0.125 0.000 1.063 280 S CB 0.240 63.498 63.200 0.098 0.000 0.881 280 S HN 0.530 nan 8.310 nan 0.000 0.493 281 I N -0.231 120.446 120.570 0.178 0.000 2.474 281 I HA 0.837 5.008 4.170 0.001 0.000 0.294 281 I C -0.155 176.087 176.117 0.208 0.000 1.005 281 I CA -1.367 60.084 61.300 0.251 0.000 1.113 281 I CB 1.678 39.887 38.000 0.348 0.000 1.289 281 I HN 0.514 nan 8.210 nan 0.000 0.436 282 A N 7.447 130.388 122.820 0.201 0.000 2.354 282 A HA 0.716 5.036 4.320 0.001 0.000 0.281 282 A C -0.383 177.295 177.584 0.155 0.000 1.174 282 A CA -0.270 51.866 52.037 0.165 0.000 0.828 282 A CB -0.091 19.003 19.000 0.158 0.000 1.099 282 A HN 0.732 nan 8.150 nan 0.000 0.516 283 I N 2.571 123.246 120.570 0.175 0.000 2.410 283 I HA 0.487 4.657 4.170 0.001 0.000 0.286 283 I C 0.402 176.644 176.117 0.209 0.000 1.009 283 I CA -0.190 61.218 61.300 0.179 0.000 1.111 283 I CB 1.869 39.970 38.000 0.168 0.000 1.262 283 I HN 0.676 nan 8.210 nan 0.000 0.443 284 A N 5.105 128.035 122.820 0.183 0.000 2.312 284 A HA 0.910 5.231 4.320 0.001 0.000 0.326 284 A C -0.326 177.332 177.584 0.123 0.000 1.172 284 A CA -0.531 51.574 52.037 0.113 0.000 0.821 284 A CB 1.256 20.283 19.000 0.045 0.000 1.166 284 A HN 0.777 nan 8.150 nan 0.000 0.493 285 A N 2.022 124.897 122.820 0.092 0.000 2.409 285 A HA 0.661 4.981 4.320 0.001 0.000 0.300 285 A C 1.011 178.614 177.584 0.032 0.000 1.273 285 A CA 0.420 52.517 52.037 0.099 0.000 0.774 285 A CB -0.254 18.858 19.000 0.186 0.000 1.144 285 A HN 2.800 nan 8.150 nan 0.000 0.472 286 G N 3.075 111.883 108.800 0.013 0.000 2.675 286 G HA2 -0.415 3.545 3.960 0.001 0.000 0.312 286 G HA3 -0.415 3.545 3.960 0.001 0.000 0.312 286 G C 0.603 175.470 174.900 -0.055 0.000 1.186 286 G CA 1.433 46.524 45.100 -0.016 0.000 0.965 286 G HN 0.632 nan 8.290 nan 0.000 0.548 287 D N 0.880 121.245 120.400 -0.059 0.000 2.323 287 D HA 0.295 4.936 4.640 0.001 0.000 0.218 287 D C 1.246 177.478 176.300 -0.113 0.000 0.973 287 D CA 0.891 54.842 54.000 -0.082 0.000 0.890 287 D CB -0.060 40.702 40.800 -0.064 0.000 1.011 287 D HN 0.640 nan 8.370 nan 0.000 0.499 288 L N 0.225 121.369 121.223 -0.132 0.000 2.395 288 L HA 0.520 4.860 4.340 0.001 0.000 0.269 288 L C -0.496 176.170 176.870 -0.341 0.000 1.133 288 L CA -0.779 53.915 54.840 -0.244 0.000 0.812 288 L CB 0.276 42.165 42.059 -0.284 0.000 1.125 288 L HN -0.145 nan 8.230 nan 0.000 0.452 289 L N 2.925 123.896 121.223 -0.419 0.000 2.372 289 L HA 0.580 4.921 4.340 0.001 0.000 0.274 289 L C -1.303 175.351 176.870 -0.360 0.000 0.988 289 L CA -0.028 54.636 54.840 -0.293 0.000 0.833 289 L CB 1.055 43.033 42.059 -0.135 0.000 1.236 289 L HN 0.489 nan 8.230 nan 0.000 0.410 290 Y N 3.642 123.963 120.300 0.034 0.000 2.420 290 Y HA 0.654 5.204 4.550 0.000 0.000 0.334 290 Y C 0.035 175.964 175.900 0.047 0.000 1.094 290 Y CA -0.957 57.163 58.100 0.033 0.000 1.126 290 Y CB 2.033 40.512 38.460 0.031 0.000 1.217 290 Y HN 0.262 nan 8.280 nan 0.000 0.462 291 V N 2.925 122.962 119.914 0.205 0.000 2.313 291 V HA 0.267 4.387 4.120 0.001 0.000 0.262 291 V C -2.533 173.632 176.094 0.118 0.000 1.011 291 V CA -1.768 60.618 62.300 0.143 0.000 0.858 291 V CB -0.075 31.810 31.823 0.103 0.000 1.104 291 V HN 0.558 nan 8.190 nan 0.000 0.456 292 P HA 0.322 nan 4.420 nan 0.000 0.274 292 P C -0.507 176.840 177.300 0.079 0.000 1.237 292 P CA -0.039 63.107 63.100 0.077 0.000 0.793 292 P CB 1.984 33.720 31.700 0.059 0.000 0.977 293 V N 2.935 122.883 119.914 0.056 0.000 2.459 293 V HA 0.329 4.449 4.120 0.001 0.000 0.295 293 V C 0.571 176.692 176.094 0.045 0.000 1.029 293 V CA -0.649 61.684 62.300 0.056 0.000 0.874 293 V CB 1.367 33.213 31.823 0.039 0.000 0.985 293 V HN 0.355 nan 8.190 nan 0.000 0.438 294 I N 4.309 124.911 120.570 0.052 0.000 2.287 294 I HA 0.305 4.475 4.170 0.001 0.000 0.290 294 I C 0.253 176.388 176.117 0.029 0.000 1.069 294 I CA -0.548 60.772 61.300 0.034 0.000 1.237 294 I CB 0.763 38.781 38.000 0.030 0.000 1.418 294 I HN 0.509 nan 8.210 nan 0.000 0.481 295 K N 5.526 125.937 120.400 0.019 0.000 2.401 295 K HA 0.117 4.437 4.320 0.001 0.000 0.278 295 K C 0.436 177.043 176.600 0.012 0.000 1.018 295 K CA 0.134 56.430 56.287 0.014 0.000 0.981 295 K CB 0.153 32.658 32.500 0.008 0.000 0.933 295 K HN 0.477 nan 8.250 nan 0.000 0.477 296 N N 1.574 120.282 118.700 0.014 0.000 2.705 296 N HA -0.263 4.478 4.740 0.001 0.000 0.255 296 N C 0.145 175.659 175.510 0.006 0.000 1.008 296 N CA 0.811 53.867 53.050 0.011 0.000 0.742 296 N CB -0.999 37.492 38.487 0.008 0.000 0.906 296 N HN 0.703 nan 8.380 nan 0.000 0.541 297 A N 0.445 123.269 122.820 0.008 0.000 2.067 297 A HA -0.180 4.140 4.320 0.001 0.000 0.219 297 A C 1.931 179.507 177.584 -0.013 0.000 1.158 297 A CA 1.593 53.628 52.037 -0.003 0.000 0.661 297 A CB -0.025 18.976 19.000 0.001 0.000 0.801 297 A HN 0.579 nan 8.150 nan 0.000 0.452 298 D N 0.127 120.523 120.400 -0.007 0.000 2.219 298 D HA -0.176 4.464 4.640 0.001 0.000 0.205 298 D C 1.302 177.594 176.300 -0.013 0.000 0.970 298 D CA 1.427 55.419 54.000 -0.013 0.000 0.851 298 D CB -0.496 40.300 40.800 -0.008 0.000 0.943 298 D HN 0.622 nan 8.370 nan 0.000 0.488 299 E N -0.059 120.136 120.200 -0.007 0.000 2.400 299 E HA 0.041 4.391 4.350 0.001 0.000 0.195 299 E C 0.390 176.987 176.600 -0.004 0.000 1.012 299 E CA 0.089 56.487 56.400 -0.004 0.000 0.875 299 E CB 0.403 30.103 29.700 0.000 0.000 0.859 299 E HN 0.170 nan 8.360 nan 0.000 0.498 300 K N 1.532 121.928 120.400 -0.008 0.000 2.154 300 K HA 0.169 4.489 4.320 0.001 0.000 0.264 300 K C 0.377 176.965 176.600 -0.020 0.000 1.008 300 K CA -0.133 56.149 56.287 -0.007 0.000 0.937 300 K CB 1.446 33.939 32.500 -0.011 0.000 1.002 300 K HN 0.003 nan 8.250 nan 0.000 0.469 301 S N 0.677 116.372 115.700 -0.009 0.000 2.655 301 S HA 0.230 4.700 4.470 0.001 0.000 0.265 301 S C 1.625 176.178 174.600 -0.078 0.000 1.240 301 S CA -0.691 57.489 58.200 -0.033 0.000 0.986 301 S CB 0.379 63.586 63.200 0.011 0.000 0.985 301 S HN 0.529 nan 8.310 nan 0.000 0.562 302 I N 0.808 121.280 120.570 -0.163 0.000 2.208 302 I HA -0.176 3.994 4.170 0.001 0.000 0.245 302 I C 2.753 178.760 176.117 -0.183 0.000 1.097 302 I CA 1.499 62.626 61.300 -0.288 0.000 1.363 302 I CB -0.436 37.231 38.000 -0.556 0.000 1.051 302 I HN 0.799 nan 8.210 nan 0.000 0.413 303 K N 1.369 121.738 120.400 -0.052 0.000 2.009 303 K HA -0.195 4.125 4.320 0.001 0.000 0.210 303 K C 2.154 178.894 176.600 0.233 0.000 1.049 303 K CA 1.928 58.356 56.287 0.235 0.000 0.929 303 K CB -0.491 32.213 32.500 0.340 0.000 0.714 303 K HN 0.394 nan 8.250 nan 0.000 0.440 304 G N 1.387 110.258 108.800 0.118 0.000 2.418 304 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 304 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 304 G C 1.572 176.479 174.900 0.010 0.000 1.158 304 G CA 0.972 46.111 45.100 0.066 0.000 0.771 304 G HN 0.296 nan 8.290 nan 0.000 0.545 305 I N 1.381 121.942 120.570 -0.015 0.000 2.179 305 I HA -0.170 4.000 4.170 0.001 0.000 0.242 305 I C 3.302 179.403 176.117 -0.027 0.000 1.088 305 I CA 1.016 62.292 61.300 -0.040 0.000 1.357 305 I CB -0.221 37.728 38.000 -0.084 0.000 1.051 305 I HN 0.237 nan 8.210 nan 0.000 0.409 306 A N 0.771 123.589 122.820 -0.003 0.000 1.908 306 A HA -0.279 4.041 4.320 0.001 0.000 0.218 306 A C 2.456 180.016 177.584 -0.039 0.000 1.181 306 A CA 2.003 54.075 52.037 0.058 0.000 0.627 306 A CB -0.738 18.352 19.000 0.150 0.000 0.818 306 A HN 0.401 nan 8.150 nan 0.000 0.445 307 R N -0.297 120.084 120.500 -0.199 0.000 2.083 307 R HA -0.197 4.144 4.340 0.001 0.000 0.237 307 R C 2.108 178.206 176.300 -0.337 0.000 1.137 307 R CA 2.009 57.708 56.100 -0.668 0.000 0.951 307 R CB -0.350 29.681 30.300 -0.449 0.000 0.851 307 R HN 0.670 nan 8.270 nan 0.000 0.434 308 E N 0.045 120.153 120.200 -0.153 0.000 2.152 308 E HA -0.118 4.232 4.350 0.001 0.000 0.192 308 E C 2.027 178.605 176.600 -0.036 0.000 0.983 308 E CA 0.913 57.266 56.400 -0.079 0.000 0.818 308 E CB 0.017 29.694 29.700 -0.038 0.000 0.758 308 E HN 0.418 nan 8.360 nan 0.000 0.467 309 I N 0.694 121.258 120.570 -0.009 0.000 2.142 309 I HA -0.296 3.874 4.170 0.001 0.000 0.240 309 I C 2.564 178.703 176.117 0.038 0.000 1.078 309 I CA 1.453 62.789 61.300 0.060 0.000 1.343 309 I CB -0.320 37.758 38.000 0.131 0.000 1.046 309 I HN 0.174 nan 8.210 nan 0.000 0.405 310 S N -0.028 115.670 115.700 -0.004 0.000 2.402 310 S HA -0.181 4.289 4.470 0.001 0.000 0.229 310 S C 1.812 176.400 174.600 -0.021 0.000 1.021 310 S CA 1.010 59.212 58.200 0.004 0.000 0.974 310 S CB -0.491 62.720 63.200 0.018 0.000 0.800 310 S HN 0.455 nan 8.310 nan 0.000 0.484 311 E N 1.204 121.363 120.200 -0.068 0.000 2.031 311 E HA -0.039 4.311 4.350 0.001 0.000 0.193 311 E C 2.075 178.660 176.600 -0.026 0.000 0.994 311 E CA 1.417 57.786 56.400 -0.052 0.000 0.800 311 E CB -0.303 29.353 29.700 -0.073 0.000 0.752 311 E HN 0.514 nan 8.360 nan 0.000 0.447 312 L N 0.189 121.404 121.223 -0.014 0.000 2.156 312 L HA -0.100 4.240 4.340 0.001 0.000 0.208 312 L C 2.469 179.341 176.870 0.003 0.000 1.095 312 L CA 0.791 55.628 54.840 -0.004 0.000 0.770 312 L CB -0.269 41.801 42.059 0.018 0.000 0.914 312 L HN 0.126 nan 8.230 nan 0.000 0.439 313 A N 0.121 122.957 122.820 0.027 0.000 1.968 313 A HA -0.032 4.289 4.320 0.001 0.000 0.217 313 A C 2.381 179.979 177.584 0.022 0.000 1.169 313 A CA 1.369 53.429 52.037 0.040 0.000 0.638 313 A CB -0.990 18.047 19.000 0.061 0.000 0.812 313 A HN 0.412 nan 8.150 nan 0.000 0.446 314 G N -0.077 108.730 108.800 0.013 0.000 2.402 314 G HA2 -0.203 3.758 3.960 0.001 0.000 0.216 314 G HA3 -0.203 3.758 3.960 0.001 0.000 0.216 314 G C 1.626 176.518 174.900 -0.013 0.000 1.162 314 G CA 0.988 46.092 45.100 0.007 0.000 0.777 314 G HN 0.556 nan 8.290 nan 0.000 0.539 315 K N 0.490 120.870 120.400 -0.033 0.000 2.296 315 K HA 0.217 4.537 4.320 0.001 0.000 0.200 315 K C 2.750 179.280 176.600 -0.117 0.000 1.048 315 K CA 0.595 56.844 56.287 -0.064 0.000 0.966 315 K CB 0.028 32.488 32.500 -0.067 0.000 0.754 315 K HN 0.276 nan 8.250 nan 0.000 0.466 316 A N 1.423 124.175 122.820 -0.113 0.000 1.930 316 A HA -0.083 4.238 4.320 0.001 0.000 0.215 316 A C 1.989 179.524 177.584 -0.081 0.000 1.176 316 A CA 0.908 52.832 52.037 -0.189 0.000 0.632 316 A CB -0.143 18.817 19.000 -0.067 0.000 0.819 316 A HN 0.146 nan 8.150 nan 0.000 0.445 317 R N -0.456 120.039 120.500 -0.008 0.000 2.093 317 R HA -0.041 4.299 4.340 0.001 0.000 0.224 317 R C 1.504 177.809 176.300 0.009 0.000 1.101 317 R CA 1.326 57.443 56.100 0.028 0.000 0.979 317 R CB -0.236 30.086 30.300 0.036 0.000 0.877 317 R HN 0.461 nan 8.270 nan 0.000 0.441 318 N N -0.512 118.178 118.700 -0.016 0.000 2.331 318 N HA -0.034 4.707 4.740 0.001 0.000 0.180 318 N C 1.081 176.572 175.510 -0.031 0.000 1.019 318 N CA 1.334 54.374 53.050 -0.017 0.000 0.881 318 N CB 0.150 38.625 38.487 -0.021 0.000 0.972 318 N HN 0.408 nan 8.380 nan 0.000 0.435 319 G N -0.068 108.688 108.800 -0.074 0.000 2.159 319 G HA2 -0.268 3.692 3.960 0.001 0.000 0.256 319 G HA3 -0.268 3.692 3.960 0.001 0.000 0.256 319 G C 0.146 174.986 174.900 -0.100 0.000 0.977 319 G CA 0.113 45.155 45.100 -0.096 0.000 0.652 319 G HN 0.268 nan 8.290 nan 0.000 0.531 320 K N -0.043 120.303 120.400 -0.090 0.000 3.173 320 K HA 0.375 4.696 4.320 0.001 0.000 0.255 320 K C 0.028 176.574 176.600 -0.089 0.000 1.235 320 K CA -0.356 55.889 56.287 -0.069 0.000 1.250 320 K CB 0.571 33.045 32.500 -0.044 0.000 1.382 320 K HN 0.340 nan 8.250 nan 0.000 0.421 321 L N 1.677 122.818 121.223 -0.136 0.000 2.262 321 L HA 0.122 4.463 4.340 0.001 0.000 0.288 321 L C 0.368 177.184 176.870 -0.090 0.000 1.035 321 L CA -0.131 54.621 54.840 -0.146 0.000 0.820 321 L CB 1.108 42.997 42.059 -0.284 0.000 1.204 321 L HN 0.244 nan 8.230 nan 0.000 0.424 322 S N 2.841 118.508 115.700 -0.055 0.000 2.624 322 S HA 0.144 4.614 4.470 0.001 0.000 0.263 322 S C 0.773 175.362 174.600 -0.018 0.000 1.287 322 S CA -0.198 57.984 58.200 -0.030 0.000 0.990 322 S CB 0.830 64.017 63.200 -0.022 0.000 0.950 322 S HN 0.779 nan 8.310 nan 0.000 0.561 323 Q N 0.275 120.070 119.800 -0.008 0.000 2.172 323 Q HA -0.039 4.301 4.340 0.001 0.000 0.200 323 Q C 2.203 178.202 176.000 -0.001 0.000 0.964 323 Q CA 1.145 56.948 55.803 0.000 0.000 0.855 323 Q CB -0.585 28.155 28.738 0.003 0.000 0.918 323 Q HN 0.943 nan 8.270 nan 0.000 0.444 324 A N 1.038 123.856 122.820 -0.004 0.000 1.972 324 A HA -0.183 4.137 4.320 0.001 0.000 0.219 324 A C 1.509 179.092 177.584 -0.002 0.000 1.169 324 A CA 1.623 53.658 52.037 -0.003 0.000 0.635 324 A CB -0.301 18.696 19.000 -0.005 0.000 0.810 324 A HN 0.386 nan 8.150 nan 0.000 0.446 325 D N -0.473 119.924 120.400 -0.004 0.000 2.224 325 D HA -0.074 4.566 4.640 0.001 0.000 0.205 325 D C 1.733 178.040 176.300 0.011 0.000 0.965 325 D CA 0.890 54.890 54.000 0.000 0.000 0.852 325 D CB -0.204 40.590 40.800 -0.010 0.000 0.947 325 D HN 0.332 nan 8.370 nan 0.000 0.494 326 M N 0.530 120.137 119.600 0.012 0.000 2.558 326 M HA 0.091 4.571 4.480 0.001 0.000 0.255 326 M C 0.471 176.777 176.300 0.010 0.000 1.113 326 M CA 0.669 55.982 55.300 0.021 0.000 1.097 326 M CB -0.122 32.493 32.600 0.025 0.000 1.426 326 M HN -0.083 nan 8.290 nan 0.000 0.488 327 E N -0.556 119.646 120.200 0.003 0.000 2.212 327 E HA 0.497 4.847 4.350 0.001 0.000 0.270 327 E C 0.599 177.194 176.600 -0.009 0.000 0.956 327 E CA -0.006 56.391 56.400 -0.005 0.000 0.825 327 E CB 1.444 31.139 29.700 -0.007 0.000 1.167 327 E HN 0.337 nan 8.360 nan 0.000 0.400 328 G N 1.399 110.186 108.800 -0.022 0.000 2.159 328 G HA2 -0.213 3.747 3.960 0.001 0.000 0.227 328 G HA3 -0.213 3.747 3.960 0.001 0.000 0.227 328 G C 0.433 175.306 174.900 -0.046 0.000 0.986 328 G CA -0.332 44.744 45.100 -0.041 0.000 0.651 328 G HN 0.745 nan 8.290 nan 0.000 0.523 329 G N -0.112 108.676 108.800 -0.020 0.000 2.406 329 G HA2 0.543 4.503 3.960 0.001 0.000 0.251 329 G HA3 0.543 4.503 3.960 0.001 0.000 0.251 329 G C 1.019 175.916 174.900 -0.006 0.000 1.271 329 G CA 1.092 46.199 45.100 0.011 0.000 0.859 329 G HN 1.202 nan 8.290 nan 0.000 0.540 330 T N -0.788 113.793 114.554 0.045 0.000 2.959 330 T HA 0.357 4.707 4.350 0.001 0.000 0.254 330 T C 0.032 174.874 174.700 0.236 0.000 1.003 330 T CA -0.109 62.041 62.100 0.083 0.000 0.950 330 T CB 0.145 69.058 68.868 0.074 0.000 1.090 330 T HN 0.361 nan 8.240 nan 0.000 0.503 331 F N 1.284 121.265 119.950 0.052 0.000 2.641 331 F HA 0.560 5.087 4.527 0.001 0.000 0.308 331 F C -1.616 174.236 175.800 0.087 0.000 1.105 331 F CA -0.512 57.529 58.000 0.068 0.000 0.964 331 F CB 2.118 41.163 39.000 0.075 0.000 1.294 331 F HN -0.113 nan 8.300 nan 0.000 0.442 332 T N 4.249 118.574 114.554 -0.382 0.000 2.807 332 T HA 0.658 5.009 4.350 0.001 0.000 0.279 332 T C -1.241 173.415 174.700 -0.072 0.000 0.993 332 T CA -0.617 61.416 62.100 -0.112 0.000 0.970 332 T CB 1.706 70.532 68.868 -0.070 0.000 0.950 332 T HN 0.360 nan 8.240 nan 0.000 0.441 333 V N 3.891 123.917 119.914 0.186 0.000 2.495 333 V HA 0.548 4.668 4.120 0.001 0.000 0.298 333 V C -0.241 176.044 176.094 0.318 0.000 1.031 333 V CA -0.947 61.524 62.300 0.285 0.000 0.871 333 V CB 1.807 33.840 31.823 0.349 0.000 0.988 333 V HN 0.776 nan 8.190 nan 0.000 0.432 334 N N 2.192 121.040 118.700 0.248 0.000 2.342 334 N HA 0.240 4.981 4.740 0.001 0.000 0.293 334 N C -0.346 175.192 175.510 0.047 0.000 1.026 334 N CA -0.197 52.951 53.050 0.163 0.000 0.857 334 N CB 2.093 40.662 38.487 0.137 0.000 1.256 334 N HN 0.560 nan 8.380 nan 0.000 0.484 335 S N 2.220 117.776 115.700 -0.240 0.000 3.940 335 S HA 0.052 4.522 4.470 0.001 0.000 0.210 335 S C 1.272 175.533 174.600 -0.564 0.000 1.419 335 S CA -0.414 57.460 58.200 -0.544 0.000 0.912 335 S CB -0.919 61.561 63.200 -1.200 0.000 1.489 335 S HN 0.634 nan 8.310 nan 0.000 0.469 336 T N -0.157 114.203 114.554 -0.325 0.000 3.051 336 T HA 0.019 4.369 4.350 0.001 0.000 0.269 336 T C 1.916 176.383 174.700 -0.388 0.000 1.127 336 T CA 0.878 62.791 62.100 -0.311 0.000 1.107 336 T CB -0.354 68.552 68.868 0.064 0.000 0.898 336 T HN 0.500 nan 8.240 nan 0.000 0.517 337 G N 1.299 109.893 108.800 -0.344 0.000 2.471 337 G HA2 -0.110 3.850 3.960 0.001 0.000 0.219 337 G HA3 -0.110 3.850 3.960 0.001 0.000 0.219 337 G C 1.723 176.454 174.900 -0.281 0.000 1.125 337 G CA 0.694 45.648 45.100 -0.243 0.000 0.775 337 G HN 0.592 nan 8.290 nan 0.000 0.548 338 S N 0.862 116.257 115.700 -0.510 0.000 2.442 338 S HA -0.033 4.438 4.470 0.001 0.000 0.236 338 S C 1.335 175.766 174.600 -0.282 0.000 1.007 338 S CA 0.666 58.602 58.200 -0.440 0.000 0.965 338 S CB -0.267 62.587 63.200 -0.576 0.000 0.773 338 S HN 0.391 nan 8.310 nan 0.000 0.504 339 F N 0.803 120.736 119.950 -0.028 0.000 2.693 339 F HA 0.452 4.980 4.527 0.001 0.000 0.303 339 F C 1.757 177.549 175.800 -0.013 0.000 1.097 339 F CA -0.751 57.238 58.000 -0.019 0.000 1.330 339 F CB -0.962 38.024 39.000 -0.022 0.000 1.067 339 F HN 0.228 nan 8.300 nan 0.000 0.565 340 G N 0.709 109.547 108.800 0.064 0.000 2.143 340 G HA2 -0.284 3.676 3.960 0.001 0.000 0.248 340 G HA3 -0.284 3.676 3.960 0.001 0.000 0.248 340 G C 0.410 175.337 174.900 0.045 0.000 0.991 340 G CA 0.321 45.447 45.100 0.043 0.000 0.689 340 G HN 0.656 nan 8.290 nan 0.000 0.522 341 S N -1.127 114.607 115.700 0.057 0.000 2.584 341 S HA 0.631 5.102 4.470 0.001 0.000 0.273 341 S C 1.245 175.861 174.600 0.027 0.000 1.311 341 S CA 0.107 58.342 58.200 0.058 0.000 1.034 341 S CB 2.219 65.480 63.200 0.100 0.000 0.939 341 S HN 0.743 nan 8.310 nan 0.000 0.513 342 V N 2.150 122.085 119.914 0.035 0.000 3.212 342 V HA 0.291 4.411 4.120 0.001 0.000 0.244 342 V C 0.694 176.822 176.094 0.057 0.000 1.151 342 V CA 0.745 63.064 62.300 0.030 0.000 1.119 342 V CB -0.521 31.319 31.823 0.028 0.000 0.838 342 V HN 0.884 nan 8.190 nan 0.000 0.470 343 Q N -0.382 119.467 119.800 0.081 0.000 2.377 343 Q HA 0.646 4.987 4.340 0.001 0.000 0.279 343 Q C -1.209 174.864 176.000 0.122 0.000 1.049 343 Q CA -0.204 55.688 55.803 0.147 0.000 0.825 343 Q CB 3.003 31.851 28.738 0.182 0.000 1.401 343 Q HN 0.443 nan 8.270 nan 0.000 0.404 344 S N 0.858 116.671 115.700 0.189 0.000 2.547 344 S HA 0.683 5.153 4.470 0.001 0.000 0.270 344 S C -1.181 173.495 174.600 0.128 0.000 1.150 344 S CA -0.890 57.368 58.200 0.097 0.000 0.850 344 S CB 1.584 64.847 63.200 0.105 0.000 1.118 344 S HN 0.670 nan 8.310 nan 0.000 0.461 345 M N 2.758 122.297 119.600 -0.101 0.000 2.125 345 M HA 0.583 5.063 4.480 0.001 0.000 0.321 345 M C -0.089 176.210 176.300 -0.002 0.000 0.983 345 M CA -0.179 55.035 55.300 -0.144 0.000 0.934 345 M CB 1.021 33.255 32.600 -0.610 0.000 1.542 345 M HN 1.076 nan 8.290 nan 0.000 0.424 346 G N 4.653 113.527 108.800 0.124 0.000 2.462 346 G HA2 0.621 4.582 3.960 0.001 0.000 0.319 346 G HA3 0.621 4.582 3.960 0.001 0.000 0.319 346 G C -0.732 174.244 174.900 0.126 0.000 1.171 346 G CA -0.804 44.358 45.100 0.103 0.000 0.920 346 G HN 0.793 nan 8.290 nan 0.000 0.499 347 I N 0.929 121.553 120.570 0.090 0.000 2.342 347 I HA 0.169 4.339 4.170 0.001 0.000 0.291 347 I C 0.243 176.479 176.117 0.198 0.000 1.010 347 I CA -0.356 61.024 61.300 0.133 0.000 1.308 347 I CB 1.334 39.338 38.000 0.005 0.000 1.400 347 I HN 0.224 nan 8.210 nan 0.000 0.488 348 I N 6.230 127.000 120.570 0.334 0.000 2.741 348 I HA -0.122 4.048 4.170 0.001 0.000 0.288 348 I C 0.944 177.122 176.117 0.103 0.000 1.192 348 I CA 0.277 61.638 61.300 0.103 0.000 1.426 348 I CB -0.048 37.897 38.000 -0.091 0.000 1.367 348 I HN 0.549 nan 8.210 nan 0.000 0.563 349 N N 6.858 125.611 118.700 0.088 0.000 2.498 349 N HA -0.090 4.650 4.740 0.001 0.000 0.277 349 N C 0.076 175.704 175.510 0.196 0.000 1.208 349 N CA 0.198 53.361 53.050 0.188 0.000 1.029 349 N CB -0.096 38.487 38.487 0.160 0.000 1.403 349 N HN 0.432 nan 8.380 nan 0.000 0.500 350 H N 3.819 122.918 119.070 0.049 0.000 3.064 350 H HA 0.017 4.573 4.556 0.001 0.000 0.329 350 H C -1.812 173.629 175.328 0.188 0.000 1.020 350 H CA -0.555 55.528 56.048 0.058 0.000 1.402 350 H CB 1.164 30.895 29.762 -0.052 0.000 1.379 350 H HN 0.448 nan 8.280 nan 0.000 0.594 351 P HA 0.124 nan 4.420 nan 0.000 0.249 351 P C -0.326 176.889 177.300 -0.142 0.000 1.583 351 P CA -0.027 62.693 63.100 -0.634 0.000 0.988 351 P CB 0.173 31.571 31.700 -0.503 0.000 1.530 352 Q N -0.302 119.480 119.800 -0.031 0.000 2.471 352 Q HA 0.460 4.800 4.340 0.001 0.000 0.223 352 Q C 1.274 177.285 176.000 0.019 0.000 1.045 352 Q CA -0.166 55.656 55.803 0.031 0.000 0.956 352 Q CB 0.633 29.383 28.738 0.020 0.000 1.249 352 Q HN 0.041 nan 8.270 nan 0.000 0.549 353 A N -0.060 122.779 122.820 0.032 0.000 2.063 353 A HA 0.504 4.824 4.320 0.001 0.000 0.211 353 A C 0.332 177.882 177.584 -0.055 0.000 1.177 353 A CA 0.891 52.934 52.037 0.010 0.000 0.759 353 A CB 0.421 19.448 19.000 0.046 0.000 0.857 353 A HN 0.620 nan 8.150 nan 0.000 0.468 354 A N -1.026 121.731 122.820 -0.104 0.000 2.606 354 A HA 0.707 5.027 4.320 0.001 0.000 0.293 354 A C -1.298 176.011 177.584 -0.459 0.000 1.082 354 A CA -0.309 51.620 52.037 -0.182 0.000 0.685 354 A CB 0.809 19.801 19.000 -0.013 0.000 1.284 354 A HN 0.655 nan 8.150 nan 0.000 0.408 355 I N 0.715 121.099 120.570 -0.310 0.000 2.619 355 I HA 0.664 4.834 4.170 0.001 0.000 0.292 355 I C -1.949 174.112 176.117 -0.093 0.000 1.100 355 I CA -1.076 60.029 61.300 -0.325 0.000 1.043 355 I CB 1.752 39.688 38.000 -0.107 0.000 1.239 355 I HN 0.679 nan 8.210 nan 0.000 0.420 356 L N 7.057 128.266 121.223 -0.023 0.000 2.313 356 L HA 0.495 4.835 4.340 0.001 0.000 0.283 356 L C -0.920 176.045 176.870 0.158 0.000 1.013 356 L CA -0.094 54.855 54.840 0.182 0.000 0.816 356 L CB 1.548 43.840 42.059 0.388 0.000 1.236 356 L HN 0.501 nan 8.230 nan 0.000 0.419 357 Q N 4.804 124.690 119.800 0.143 0.000 2.290 357 Q HA 0.419 4.760 4.340 0.001 0.000 0.259 357 Q C -0.980 175.052 176.000 0.052 0.000 0.941 357 Q CA -0.641 55.231 55.803 0.115 0.000 0.912 357 Q CB 2.180 31.003 28.738 0.142 0.000 1.244 357 Q HN 0.447 nan 8.270 nan 0.000 0.441 358 V N 3.802 123.715 119.914 -0.002 0.000 2.348 358 V HA 0.126 4.246 4.120 0.001 0.000 0.270 358 V C 0.623 176.615 176.094 -0.171 0.000 1.037 358 V CA -0.497 61.707 62.300 -0.160 0.000 0.872 358 V CB 0.799 32.450 31.823 -0.286 0.000 1.002 358 V HN 0.607 nan 8.190 nan 0.000 0.464 359 E N 2.152 122.269 120.200 -0.138 0.000 2.855 359 E HA 0.327 4.677 4.350 0.001 0.000 0.259 359 E C 0.293 176.817 176.600 -0.128 0.000 1.390 359 E CA -0.351 55.992 56.400 -0.095 0.000 1.069 359 E CB 0.396 30.078 29.700 -0.030 0.000 1.172 359 E HN 0.534 nan 8.360 nan 0.000 0.668 360 S N 0.248 115.897 115.700 -0.084 0.000 2.564 360 S HA 0.180 4.651 4.470 0.001 0.000 0.278 360 S C 0.532 175.084 174.600 -0.079 0.000 1.333 360 S CA -0.345 57.806 58.200 -0.081 0.000 1.048 360 S CB 0.028 63.199 63.200 -0.048 0.000 0.900 360 S HN 0.214 nan 8.310 nan 0.000 0.505 361 I N 3.387 123.898 120.570 -0.099 0.000 2.379 361 I HA 0.217 4.387 4.170 0.001 0.000 0.290 361 I C -0.556 175.516 176.117 -0.076 0.000 1.063 361 I CA -0.257 60.981 61.300 -0.102 0.000 1.351 361 I CB 0.373 38.254 38.000 -0.197 0.000 1.410 361 I HN 0.194 nan 8.210 nan 0.000 0.505 362 V N 6.450 126.334 119.914 -0.050 0.000 2.588 362 V HA 0.281 4.402 4.120 0.001 0.000 0.304 362 V C -0.059 176.018 176.094 -0.027 0.000 1.042 362 V CA -1.183 61.098 62.300 -0.032 0.000 0.877 362 V CB 1.834 33.646 31.823 -0.019 0.000 0.996 362 V HN 0.611 nan 8.190 nan 0.000 0.425 363 K N 4.537 124.924 120.400 -0.022 0.000 2.416 363 K HA 0.480 4.800 4.320 0.001 0.000 0.283 363 K C -0.304 176.290 176.600 -0.011 0.000 1.037 363 K CA 0.008 56.285 56.287 -0.016 0.000 0.995 363 K CB 0.579 33.072 32.500 -0.012 0.000 0.938 363 K HN 0.532 nan 8.250 nan 0.000 0.475 364 R N 3.016 123.510 120.500 -0.010 0.000 2.725 364 R HA 0.338 4.678 4.340 0.001 0.000 0.277 364 R C -2.696 173.601 176.300 -0.005 0.000 0.987 364 R CA -2.180 53.917 56.100 -0.006 0.000 0.901 364 R CB 1.906 32.202 30.300 -0.006 0.000 1.207 364 R HN 0.439 nan 8.270 nan 0.000 0.463 365 P HA 0.191 nan 4.420 nan 0.000 0.276 365 P C -0.823 176.475 177.300 -0.003 0.000 1.230 365 P CA -0.213 62.886 63.100 -0.003 0.000 0.776 365 P CB 1.207 32.907 31.700 -0.001 0.000 0.888 366 V N 4.065 123.977 119.914 -0.004 0.000 3.087 366 V HA 0.314 4.434 4.120 0.001 0.000 0.306 366 V C -0.473 175.618 176.094 -0.004 0.000 1.187 366 V CA -0.826 61.471 62.300 -0.004 0.000 0.999 366 V CB 2.634 34.453 31.823 -0.006 0.000 1.049 366 V HN 0.326 nan 8.190 nan 0.000 0.431 367 I N 4.978 125.546 120.570 -0.004 0.000 2.297 367 I HA 0.470 4.640 4.170 0.001 0.000 0.291 367 I C -0.246 175.868 176.117 -0.005 0.000 1.033 367 I CA -0.030 61.267 61.300 -0.004 0.000 1.253 367 I CB 0.876 38.874 38.000 -0.003 0.000 1.396 367 I HN 0.369 nan 8.210 nan 0.000 0.476 368 I N 5.699 126.266 120.570 -0.005 0.000 2.410 368 I HA 0.247 4.417 4.170 0.001 0.000 0.286 368 I C -0.270 175.844 176.117 -0.005 0.000 1.009 368 I CA -0.531 60.765 61.300 -0.006 0.000 1.111 368 I CB 1.275 39.271 38.000 -0.007 0.000 1.262 368 I HN 0.480 nan 8.210 nan 0.000 0.443 369 D N 5.240 125.637 120.400 -0.005 0.000 2.697 369 D HA -0.211 4.429 4.640 0.001 0.000 0.235 369 D C 0.042 176.340 176.300 -0.003 0.000 1.167 369 D CA 1.028 55.025 54.000 -0.004 0.000 0.656 369 D CB -0.731 40.067 40.800 -0.004 0.000 1.025 369 D HN 0.756 nan 8.370 nan 0.000 0.419 370 D N -1.963 118.435 120.400 -0.003 0.000 3.059 370 D HA -0.231 4.410 4.640 0.001 0.000 0.220 370 D C 0.515 176.813 176.300 -0.002 0.000 1.169 370 D CA 1.122 55.120 54.000 -0.002 0.000 0.902 370 D CB -0.750 40.049 40.800 -0.002 0.000 1.116 370 D HN 0.515 nan 8.370 nan 0.000 0.417 371 M N -0.057 119.541 119.600 -0.003 0.000 2.644 371 M HA 0.486 4.966 4.480 0.001 0.000 0.316 371 M C 0.477 176.776 176.300 -0.003 0.000 1.200 371 M CA -0.844 54.455 55.300 -0.002 0.000 0.944 371 M CB 2.181 34.780 32.600 -0.003 0.000 1.691 371 M HN -0.212 nan 8.290 nan 0.000 0.471 372 I N 1.778 122.347 120.570 -0.002 0.000 2.325 372 I HA 0.485 4.656 4.170 0.001 0.000 0.291 372 I C -0.057 176.058 176.117 -0.003 0.000 1.019 372 I CA -0.297 61.002 61.300 -0.002 0.000 1.302 372 I CB 0.959 38.959 38.000 -0.001 0.000 1.401 372 I HN 0.724 nan 8.210 nan 0.000 0.485 373 A N 6.179 128.996 122.820 -0.004 0.000 2.380 373 A HA 0.774 5.094 4.320 0.001 0.000 0.315 373 A C -0.780 176.801 177.584 -0.005 0.000 1.101 373 A CA -0.554 51.481 52.037 -0.004 0.000 0.771 373 A CB 1.645 20.641 19.000 -0.006 0.000 1.287 373 A HN 0.391 nan 8.150 nan 0.000 0.436 374 V N 3.294 123.205 119.914 -0.005 0.000 2.364 374 V HA 0.469 4.590 4.120 0.001 0.000 0.272 374 V C -0.106 175.982 176.094 -0.009 0.000 1.036 374 V CA -0.432 61.864 62.300 -0.006 0.000 0.880 374 V CB 0.500 32.320 31.823 -0.005 0.000 0.991 374 V HN 0.827 nan 8.190 nan 0.000 0.460 375 R N 2.270 122.763 120.500 -0.011 0.000 2.807 375 R HA 0.448 4.788 4.340 0.001 0.000 0.276 375 R C -1.126 175.162 176.300 -0.020 0.000 0.979 375 R CA -0.950 55.141 56.100 -0.015 0.000 0.928 375 R CB 1.788 32.079 30.300 -0.014 0.000 1.191 375 R HN 0.533 nan 8.270 nan 0.000 0.471 376 D N 2.646 123.030 120.400 -0.027 0.000 2.453 376 D HA 0.184 4.825 4.640 0.001 0.000 0.223 376 D C 0.174 176.455 176.300 -0.032 0.000 1.183 376 D CA 0.034 54.010 54.000 -0.039 0.000 0.933 376 D CB 0.572 41.336 40.800 -0.060 0.000 1.038 376 D HN 0.042 nan 8.370 nan 0.000 0.513 377 M N 1.224 120.810 119.600 -0.024 0.000 2.277 377 M HA 0.379 4.860 4.480 0.001 0.000 0.350 377 M C 0.035 176.326 176.300 -0.015 0.000 1.180 377 M CA -0.925 54.367 55.300 -0.013 0.000 1.103 377 M CB 1.789 34.383 32.600 -0.011 0.000 1.577 377 M HN -0.037 nan 8.290 nan 0.000 0.459 378 V N 4.060 123.973 119.914 -0.001 0.000 2.760 378 V HA 0.471 4.591 4.120 0.001 0.000 0.309 378 V C -0.908 175.174 176.094 -0.020 0.000 1.077 378 V CA -0.842 61.449 62.300 -0.016 0.000 0.910 378 V CB 2.305 34.125 31.823 -0.004 0.000 1.008 378 V HN 0.864 nan 8.190 nan 0.000 0.424 379 N N 5.685 124.368 118.700 -0.030 0.000 2.499 379 N HA 0.514 5.254 4.740 0.001 0.000 0.281 379 N C -0.923 174.561 175.510 -0.043 0.000 1.098 379 N CA -0.126 52.911 53.050 -0.023 0.000 0.979 379 N CB 1.668 40.162 38.487 0.013 0.000 1.121 379 N HN 0.591 nan 8.380 nan 0.000 0.466 380 L N 1.924 123.117 121.223 -0.049 0.000 2.305 380 L HA 0.460 4.800 4.340 0.001 0.000 0.284 380 L C -0.635 176.197 176.870 -0.062 0.000 1.013 380 L CA -0.757 54.055 54.840 -0.048 0.000 0.819 380 L CB 1.229 43.262 42.059 -0.045 0.000 1.227 380 L HN 0.368 nan 8.230 nan 0.000 0.417 381 C N 4.549 123.848 119.300 -0.000 0.000 2.319 381 C HA 0.601 5.061 4.460 0.001 0.000 0.323 381 C C -0.069 174.942 174.990 0.036 0.000 1.277 381 C CA -0.707 58.301 59.018 -0.016 0.000 1.517 381 C CB 1.127 29.057 27.740 0.316 0.000 2.206 381 C HN 0.548 nan 8.230 nan 0.000 0.486 382 L N 3.574 124.705 121.223 -0.152 0.000 2.325 382 L HA 0.582 4.922 4.340 0.001 0.000 0.281 382 L C -0.061 176.839 176.870 0.050 0.000 1.004 382 L CA 0.535 55.378 54.840 0.006 0.000 0.823 382 L CB 1.541 43.620 42.059 0.034 0.000 1.236 382 L HN 0.715 nan 8.230 nan 0.000 0.415 383 S N 5.946 121.763 115.700 0.194 0.000 2.508 383 S HA 0.733 5.203 4.470 0.001 0.000 0.284 383 S C -0.336 174.291 174.600 0.045 0.000 1.192 383 S CA -0.521 57.814 58.200 0.225 0.000 1.070 383 S CB 0.883 64.260 63.200 0.296 0.000 1.004 383 S HN 0.587 nan 8.310 nan 0.000 0.493 384 I N -0.803 119.772 120.570 0.008 0.000 2.646 384 I HA 0.562 4.732 4.170 0.001 0.000 0.299 384 I C -0.842 175.198 176.117 -0.129 0.000 1.036 384 I CA -0.992 60.264 61.300 -0.072 0.000 1.074 384 I CB 1.604 39.557 38.000 -0.078 0.000 1.258 384 I HN 0.294 nan 8.210 nan 0.000 0.430 385 D N 3.684 123.997 120.400 -0.144 0.000 2.344 385 D HA 0.005 4.645 4.640 0.001 0.000 0.253 385 D C 0.821 177.084 176.300 -0.062 0.000 1.255 385 D CA 0.397 54.320 54.000 -0.128 0.000 0.894 385 D CB 0.342 41.084 40.800 -0.098 0.000 1.067 385 D HN 0.598 nan 8.370 nan 0.000 0.492 386 H N 4.374 123.382 119.070 -0.103 0.000 2.559 386 H HA 0.075 4.632 4.556 0.001 0.000 0.273 386 H C 1.314 176.584 175.328 -0.097 0.000 1.000 386 H CA 0.667 56.673 56.048 -0.070 0.000 1.195 386 H CB 0.499 30.234 29.762 -0.044 0.000 1.368 386 H HN 0.461 nan 8.280 nan 0.000 0.592 387 R N -0.618 119.852 120.500 -0.051 0.000 2.115 387 R HA -0.009 4.331 4.340 0.001 0.000 0.226 387 R C 1.994 178.316 176.300 0.037 0.000 1.100 387 R CA 1.246 57.224 56.100 -0.204 0.000 0.980 387 R CB 0.302 30.104 30.300 -0.830 0.000 0.875 387 R HN 0.312 nan 8.270 nan 0.000 0.445 388 I N -0.255 120.355 120.570 0.067 0.000 2.810 388 I HA 0.039 4.209 4.170 0.001 0.000 0.262 388 I C 0.453 176.594 176.117 0.040 0.000 1.131 388 I CA 0.417 61.802 61.300 0.141 0.000 1.453 388 I CB 0.353 38.435 38.000 0.137 0.000 1.161 388 I HN -0.069 nan 8.210 nan 0.000 0.444 389 L N 0.637 121.825 121.223 -0.058 0.000 2.354 389 L HA 0.441 4.782 4.340 0.001 0.000 0.264 389 L C -1.373 175.294 176.870 -0.338 0.000 1.008 389 L CA -0.937 53.820 54.840 -0.139 0.000 0.819 389 L CB 1.806 43.784 42.059 -0.136 0.000 1.339 389 L HN 0.052 nan 8.230 nan 0.000 0.420 390 D N 0.143 120.379 120.400 -0.274 0.000 2.654 390 D HA 0.324 4.965 4.640 0.001 0.000 0.255 390 D C 0.999 177.174 176.300 -0.208 0.000 1.101 390 D CA -0.387 53.403 54.000 -0.351 0.000 1.116 390 D CB 0.757 41.483 40.800 -0.123 0.000 1.348 390 D HN 0.480 nan 8.370 nan 0.000 0.609 391 G N -0.645 108.081 108.800 -0.123 0.000 2.432 391 G HA2 -0.204 3.757 3.960 0.001 0.000 0.219 391 G HA3 -0.204 3.757 3.960 0.001 0.000 0.219 391 G C 1.238 176.098 174.900 -0.068 0.000 1.135 391 G CA 0.885 45.941 45.100 -0.072 0.000 0.767 391 G HN 0.340 nan 8.290 nan 0.000 0.550 392 L N 0.315 121.505 121.223 -0.054 0.000 1.994 392 L HA 0.104 4.444 4.340 0.001 0.000 0.208 392 L C 2.730 179.556 176.870 -0.074 0.000 1.071 392 L CA 1.441 56.254 54.840 -0.044 0.000 0.745 392 L CB -0.652 41.397 42.059 -0.016 0.000 0.892 392 L HN 0.203 nan 8.230 nan 0.000 0.431 393 L N -0.931 120.242 121.223 -0.083 0.000 2.046 393 L HA -0.184 4.156 4.340 0.001 0.000 0.208 393 L C 2.596 179.352 176.870 -0.191 0.000 1.077 393 L CA 1.252 56.014 54.840 -0.129 0.000 0.747 393 L CB -0.664 41.346 42.059 -0.081 0.000 0.896 393 L HN 0.400 nan 8.230 nan 0.000 0.432 394 A N -0.081 122.662 122.820 -0.127 0.000 1.902 394 A HA -0.157 4.163 4.320 0.001 0.000 0.217 394 A C 2.338 179.884 177.584 -0.062 0.000 1.181 394 A CA 1.770 53.765 52.037 -0.070 0.000 0.623 394 A CB -1.246 17.709 19.000 -0.075 0.000 0.818 394 A HN 0.473 nan 8.150 nan 0.000 0.443 395 G N -0.458 108.282 108.800 -0.100 0.000 2.418 395 G HA2 -0.215 3.745 3.960 0.001 0.000 0.217 395 G HA3 -0.215 3.745 3.960 0.001 0.000 0.217 395 G C 1.693 176.508 174.900 -0.141 0.000 1.158 395 G CA 1.085 46.124 45.100 -0.102 0.000 0.771 395 G HN 0.570 nan 8.290 nan 0.000 0.545 396 K N -0.620 119.652 120.400 -0.214 0.000 2.026 396 K HA -0.023 4.297 4.320 0.001 0.000 0.208 396 K C 2.156 178.433 176.600 -0.538 0.000 1.048 396 K CA 1.094 57.184 56.287 -0.329 0.000 0.929 396 K CB -0.329 31.936 32.500 -0.392 0.000 0.713 396 K HN 0.293 nan 8.250 nan 0.000 0.439 397 F N 1.923 121.359 119.950 -0.857 0.000 2.095 397 F HA -0.180 4.348 4.527 0.001 0.000 0.298 397 F C 1.759 177.418 175.800 -0.235 0.000 1.104 397 F CA 1.375 59.001 58.000 -0.623 0.000 1.232 397 F CB -0.262 38.479 39.000 -0.432 0.000 0.987 397 F HN -0.092 nan 8.300 nan 0.000 0.475 398 L N -0.332 120.744 121.223 -0.245 0.000 2.141 398 L HA -0.202 4.139 4.340 0.001 0.000 0.209 398 L C 2.448 179.190 176.870 -0.213 0.000 1.094 398 L CA 1.244 55.930 54.840 -0.257 0.000 0.763 398 L CB -0.617 41.368 42.059 -0.124 0.000 0.908 398 L HN 0.205 nan 8.230 nan 0.000 0.437 399 Q N -0.127 119.575 119.800 -0.163 0.000 2.119 399 Q HA -0.109 4.231 4.340 0.001 0.000 0.201 399 Q C 2.224 178.176 176.000 -0.079 0.000 0.972 399 Q CA 1.759 57.503 55.803 -0.097 0.000 0.847 399 Q CB -0.187 28.514 28.738 -0.061 0.000 0.903 399 Q HN 0.446 nan 8.270 nan 0.000 0.433 400 A N 0.149 122.921 122.820 -0.080 0.000 1.877 400 A HA -0.163 4.157 4.320 0.001 0.000 0.216 400 A C 2.061 179.580 177.584 -0.108 0.000 1.186 400 A CA 1.556 53.583 52.037 -0.017 0.000 0.620 400 A CB -0.772 18.325 19.000 0.161 0.000 0.822 400 A HN 0.444 nan 8.150 nan 0.000 0.443 401 I N -0.496 119.927 120.570 -0.245 0.000 2.226 401 I HA -0.271 3.900 4.170 0.001 0.000 0.245 401 I C 2.506 178.568 176.117 -0.092 0.000 1.100 401 I CA 1.872 63.050 61.300 -0.204 0.000 1.374 401 I CB -0.339 37.484 38.000 -0.294 0.000 1.057 401 I HN 0.394 nan 8.210 nan 0.000 0.413 402 K N 1.630 121.976 120.400 -0.090 0.000 2.009 402 K HA -0.229 4.092 4.320 0.001 0.000 0.210 402 K C 2.246 178.824 176.600 -0.038 0.000 1.049 402 K CA 1.816 58.075 56.287 -0.046 0.000 0.929 402 K CB -0.197 32.272 32.500 -0.052 0.000 0.714 402 K HN 0.288 nan 8.250 nan 0.000 0.440 403 A N 1.406 124.200 122.820 -0.042 0.000 1.902 403 A HA -0.194 4.126 4.320 0.001 0.000 0.217 403 A C 1.808 179.368 177.584 -0.040 0.000 1.181 403 A CA 1.856 53.873 52.037 -0.034 0.000 0.623 403 A CB -0.724 18.263 19.000 -0.022 0.000 0.818 403 A HN 0.432 nan 8.150 nan 0.000 0.443 404 N N 0.111 118.785 118.700 -0.045 0.000 2.104 404 N HA -0.121 4.619 4.740 0.001 0.000 0.190 404 N C 1.624 177.098 175.510 -0.059 0.000 1.024 404 N CA 1.651 54.671 53.050 -0.050 0.000 0.853 404 N CB -0.543 37.914 38.487 -0.051 0.000 1.008 404 N HN 0.289 nan 8.380 nan 0.000 0.424 405 V N 1.225 121.107 119.914 -0.054 0.000 2.407 405 V HA -0.096 4.025 4.120 0.001 0.000 0.245 405 V C 1.883 177.928 176.094 -0.083 0.000 1.041 405 V CA 1.305 63.557 62.300 -0.081 0.000 1.040 405 V CB -0.372 31.434 31.823 -0.029 0.000 0.671 405 V HN 0.290 nan 8.190 nan 0.000 0.455 406 E N 0.520 120.687 120.200 -0.055 0.000 2.347 406 E HA -0.183 4.167 4.350 0.001 0.000 0.196 406 E C 2.003 178.567 176.600 -0.061 0.000 1.008 406 E CA 0.817 57.186 56.400 -0.053 0.000 0.852 406 E CB -0.020 29.659 29.700 -0.036 0.000 0.783 406 E HN 0.709 nan 8.360 nan 0.000 0.505 407 K N 0.716 121.076 120.400 -0.066 0.000 2.444 407 K HA 0.073 4.394 4.320 0.001 0.000 0.193 407 K C 0.514 177.054 176.600 -0.101 0.000 1.024 407 K CA 0.090 56.334 56.287 -0.071 0.000 1.077 407 K CB 0.095 32.559 32.500 -0.061 0.000 0.833 407 K HN -0.024 nan 8.250 nan 0.000 0.517 408 I N 3.293 123.789 120.570 -0.122 0.000 2.587 408 I HA -0.067 4.104 4.170 0.001 0.000 0.284 408 I C 0.213 176.210 176.117 -0.201 0.000 1.134 408 I CA 0.104 61.295 61.300 -0.182 0.000 1.410 408 I CB 0.486 38.373 38.000 -0.188 0.000 1.392 408 I HN 0.404 nan 8.210 nan 0.000 0.545 409 S N 5.864 121.400 115.700 -0.274 0.000 2.790 409 S HA 0.371 4.841 4.470 0.001 0.000 0.292 409 S C 0.627 175.004 174.600 -0.372 0.000 1.197 409 S CA -0.938 57.128 58.200 -0.223 0.000 0.851 409 S CB 1.403 64.540 63.200 -0.105 0.000 1.217 409 S HN 0.572 nan 8.310 nan 0.000 0.526 410 K N 0.793 121.134 120.400 -0.099 0.000 2.148 410 K HA -0.025 4.295 4.320 0.001 0.000 0.204 410 K C 1.152 177.737 176.600 -0.026 0.000 1.050 410 K CA 1.726 58.040 56.287 0.044 0.000 0.942 410 K CB -0.555 32.043 32.500 0.162 0.000 0.724 410 K HN 0.734 nan 8.250 nan 0.000 0.446 411 E N 0.405 120.574 120.200 -0.053 0.000 2.190 411 E HA 0.006 4.356 4.350 0.001 0.000 0.191 411 E C 1.495 178.056 176.600 -0.065 0.000 0.978 411 E CA 0.574 56.953 56.400 -0.035 0.000 0.839 411 E CB 0.076 29.763 29.700 -0.021 0.000 0.787 411 E HN 0.421 nan 8.360 nan 0.000 0.473 412 N N -0.173 118.460 118.700 -0.112 0.000 2.333 412 N HA -0.021 4.719 4.740 0.001 0.000 0.178 412 N C -0.241 175.188 175.510 -0.135 0.000 1.018 412 N CA 0.789 53.773 53.050 -0.110 0.000 0.882 412 N CB 0.490 38.910 38.487 -0.112 0.000 0.984 412 N HN -0.092 nan 8.380 nan 0.000 0.434 413 T N 0.282 114.698 114.554 -0.230 0.000 2.770 413 T HA 0.711 5.062 4.350 0.001 0.000 0.283 413 T C -0.497 174.112 174.700 -0.152 0.000 0.988 413 T CA -0.835 61.120 62.100 -0.243 0.000 0.957 413 T CB 1.713 70.332 68.868 -0.416 0.000 0.930 413 T HN 0.108 nan 8.240 nan 0.000 0.443 414 A N 3.078 125.857 122.820 -0.067 0.000 2.318 414 A HA 0.662 4.982 4.320 0.001 0.000 0.324 414 A C 0.937 178.461 177.584 -0.100 0.000 1.170 414 A CA -0.762 51.264 52.037 -0.017 0.000 0.810 414 A CB 0.501 19.516 19.000 0.025 0.000 1.198 414 A HN 0.939 nan 8.150 nan 0.000 0.484 415 L N 0.991 122.059 121.223 -0.257 0.000 2.313 415 L HA 0.048 4.388 4.340 0.001 0.000 0.214 415 L C -0.054 176.508 176.870 -0.513 0.000 1.119 415 L CA 0.804 55.340 54.840 -0.506 0.000 0.809 415 L CB -0.524 41.077 42.059 -0.764 0.000 0.933 415 L HN 0.769 nan 8.230 nan 0.000 0.449 416 Y N 0.000 120.341 120.300 0.068 0.000 2.660 416 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 416 Y CA 0.000 58.132 58.100 0.053 0.000 1.940 416 Y CB 0.000 38.494 38.460 0.056 0.000 1.050 416 Y HN 0.000 nan 8.280 nan 0.000 0.758