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 1fpk_1_B DATA FIRST_RESID 7 DATA SEQUENCE DTNIVTLTRF VMEQGRKARG TGEMTQLLNS LCTAVKAIST AVRKAGIAXX DATA SEQUENCE XXXXXXXXXX XXXXXKLDVL SNDLVINVLK SSFATCVLVT EEDKNAIIVE DATA SEQUENCE PEKRGKYVVC FDPLDGSSNI DCLVSIGTIF GIYRKNSTDE PSEKDALQPG DATA SEQUENCE RNLVAAGYAL YGSATMLVLA MVNGVNCFML DPAIGEFILV DRNVKIKKKG DATA SEQUENCE SIYSINEGYA KEFDPAITEY IQRKKFPPDN SAPYGARYVG SMVADVHRTL DATA SEQUENCE VYGGIFMYPA NKKSPKGKLR LLYECNPMAY VMEKAGGLAT TGKEAVLDIV DATA SEQUENCE PTDIHQRAPI ILGSPEDVTE LLEIYQKHA 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.307 176.300 0.012 0.000 2.045 7 D CA 0.000 54.006 54.000 0.009 0.000 0.868 7 D CB 0.000 40.806 40.800 0.010 0.000 0.688 8 T N 0.836 115.397 114.554 0.012 0.000 3.098 8 T HA 0.006 4.356 4.350 0.000 0.000 0.266 8 T C 0.736 175.447 174.700 0.018 0.000 1.145 8 T CA 0.466 62.574 62.100 0.013 0.000 1.092 8 T CB -0.196 68.679 68.868 0.011 0.000 0.908 8 T HN 0.267 nan 8.240 nan 0.000 0.526 9 N N 0.467 119.180 118.700 0.022 0.000 2.752 9 N HA 0.345 5.085 4.740 0.000 0.000 0.260 9 N C -1.260 174.272 175.510 0.036 0.000 1.562 9 N CA -0.591 52.476 53.050 0.028 0.000 0.788 9 N CB 0.140 38.642 38.487 0.026 0.000 1.192 9 N HN 0.329 nan 8.380 nan 0.000 0.503 10 I N 1.078 121.671 120.570 0.039 0.000 2.428 10 I HA 0.224 4.394 4.170 0.000 0.000 0.289 10 I C 0.109 176.269 176.117 0.072 0.000 1.019 10 I CA -0.942 60.387 61.300 0.048 0.000 1.351 10 I CB 1.564 39.589 38.000 0.041 0.000 1.412 10 I HN 0.032 nan 8.210 nan 0.000 0.513 11 V N 5.519 125.488 119.914 0.091 0.000 2.258 11 V HA 0.094 4.214 4.120 0.000 0.000 0.258 11 V C 0.640 176.838 176.094 0.174 0.000 1.121 11 V CA -0.534 61.850 62.300 0.140 0.000 0.942 11 V CB 0.099 32.016 31.823 0.158 0.000 1.170 11 V HN 0.872 nan 8.190 nan 0.000 0.487 12 T N 1.429 116.074 114.554 0.152 0.000 2.913 12 T HA 0.289 4.639 4.350 0.000 0.000 0.297 12 T C 1.280 176.097 174.700 0.194 0.000 1.029 12 T CA -0.420 61.774 62.100 0.156 0.000 1.104 12 T CB 1.395 70.324 68.868 0.102 0.000 0.964 12 T HN 0.373 nan 8.240 nan 0.000 0.532 13 L N 2.091 123.404 121.223 0.149 0.000 2.129 13 L HA -0.132 4.208 4.340 0.000 0.000 0.212 13 L C 2.461 179.357 176.870 0.044 0.000 1.087 13 L CA 1.881 56.719 54.840 -0.003 0.000 0.757 13 L CB -0.949 40.755 42.059 -0.593 0.000 0.896 13 L HN 0.959 nan 8.230 nan 0.000 0.434 14 T N -0.599 113.971 114.554 0.027 0.000 2.652 14 T HA -0.304 4.046 4.350 0.000 0.000 0.267 14 T C 1.866 176.603 174.700 0.061 0.000 1.039 14 T CA 1.865 63.976 62.100 0.020 0.000 1.153 14 T CB -0.361 68.518 68.868 0.018 0.000 0.863 14 T HN 0.418 nan 8.240 nan 0.000 0.428 15 R N 0.034 120.591 120.500 0.095 0.000 2.083 15 R HA -0.108 4.232 4.340 0.000 0.000 0.237 15 R C 2.279 178.660 176.300 0.134 0.000 1.137 15 R CA 1.575 57.734 56.100 0.099 0.000 0.951 15 R CB -0.586 29.780 30.300 0.110 0.000 0.851 15 R HN 0.401 nan 8.270 nan 0.000 0.434 16 F N 0.599 120.597 119.950 0.080 0.000 2.102 16 F HA -0.179 4.348 4.527 0.000 0.000 0.298 16 F C 1.957 177.804 175.800 0.079 0.000 1.105 16 F CA 1.566 59.633 58.000 0.112 0.000 1.239 16 F CB -0.227 38.917 39.000 0.241 0.000 0.991 16 F HN -0.156 nan 8.300 nan 0.000 0.474 17 V N 0.383 120.409 119.914 0.187 0.000 2.626 17 V HA -0.291 3.829 4.120 0.000 0.000 0.252 17 V C 2.339 178.407 176.094 -0.042 0.000 1.067 17 V CA 1.701 64.033 62.300 0.054 0.000 1.081 17 V CB -0.482 31.374 31.823 0.056 0.000 0.686 17 V HN 0.402 nan 8.190 nan 0.000 0.468 18 M N -0.749 118.836 119.600 -0.025 0.000 2.549 18 M HA -0.096 4.384 4.480 0.000 0.000 0.260 18 M C 1.363 177.621 176.300 -0.070 0.000 1.076 18 M CA 1.317 56.597 55.300 -0.034 0.000 1.090 18 M CB -0.107 32.487 32.600 -0.010 0.000 1.418 18 M HN 0.369 nan 8.290 nan 0.000 0.486 19 E N -1.025 119.090 120.200 -0.142 0.000 2.501 19 E HA 0.014 4.364 4.350 0.000 0.000 0.200 19 E C 1.332 177.790 176.600 -0.238 0.000 1.016 19 E CA -0.147 56.146 56.400 -0.178 0.000 0.921 19 E CB 0.623 30.211 29.700 -0.186 0.000 1.034 19 E HN 0.369 nan 8.360 nan 0.000 0.468 20 Q N -1.176 118.496 119.800 -0.212 0.000 2.652 20 Q HA 0.126 4.466 4.340 0.000 0.000 0.211 20 Q C 1.606 177.566 176.000 -0.067 0.000 0.858 20 Q CA 0.702 56.410 55.803 -0.159 0.000 0.895 20 Q CB -0.223 28.424 28.738 -0.152 0.000 1.194 20 Q HN 0.210 nan 8.270 nan 0.000 0.645 21 G N 1.565 110.339 108.800 -0.044 0.000 3.414 21 G HA2 0.086 4.046 3.960 0.000 0.000 0.258 21 G HA3 0.086 4.046 3.960 0.000 0.000 0.258 21 G C 0.983 175.879 174.900 -0.007 0.000 1.348 21 G CA 0.269 45.364 45.100 -0.008 0.000 1.319 21 G HN 0.063 nan 8.290 nan 0.000 0.555 22 R N 0.006 120.493 120.500 -0.022 0.000 2.716 22 R HA 0.120 4.460 4.340 0.000 0.000 0.186 22 R C 2.093 178.384 176.300 -0.016 0.000 0.830 22 R CA 0.865 56.956 56.100 -0.016 0.000 1.059 22 R CB -0.363 29.925 30.300 -0.020 0.000 1.531 22 R HN 0.180 nan 8.270 nan 0.000 0.633 23 K N 0.201 120.584 120.400 -0.028 0.000 2.362 23 K HA 0.148 4.468 4.320 0.000 0.000 0.200 23 K C 1.121 177.714 176.600 -0.012 0.000 1.046 23 K CA 1.421 57.694 56.287 -0.023 0.000 0.952 23 K CB 0.069 32.550 32.500 -0.033 0.000 0.753 23 K HN 0.161 nan 8.250 nan 0.000 0.466 24 A N 1.594 124.409 122.820 -0.009 0.000 2.275 24 A HA 0.151 4.471 4.320 0.000 0.000 0.212 24 A C 1.222 178.812 177.584 0.011 0.000 1.201 24 A CA 0.223 52.262 52.037 0.004 0.000 0.843 24 A CB -0.471 18.535 19.000 0.011 0.000 0.873 24 A HN 0.494 nan 8.150 nan 0.000 0.492 25 R N -1.687 118.817 120.500 0.006 0.000 4.021 25 R HA -0.200 4.140 4.340 0.000 0.000 0.448 25 R C 0.843 177.154 176.300 0.017 0.000 0.916 25 R CA 1.052 57.158 56.100 0.009 0.000 1.618 25 R CB -2.210 28.095 30.300 0.008 0.000 2.271 25 R HN 0.844 nan 8.270 nan 0.000 0.507 26 G N 0.840 109.657 108.800 0.027 0.000 2.265 26 G HA2 0.058 4.018 3.960 0.000 0.000 0.240 26 G HA3 0.058 4.018 3.960 0.000 0.000 0.240 26 G C 1.134 176.059 174.900 0.041 0.000 1.270 26 G CA 0.503 45.630 45.100 0.044 0.000 0.901 26 G HN 0.450 nan 8.290 nan 0.000 0.507 27 T N -0.281 114.298 114.554 0.042 0.000 3.070 27 T HA 0.051 4.401 4.350 0.000 0.000 0.270 27 T C 1.952 176.676 174.700 0.039 0.000 1.175 27 T CA 0.913 63.034 62.100 0.035 0.000 1.073 27 T CB -0.496 68.390 68.868 0.031 0.000 0.840 27 T HN 2.113 nan 8.240 nan 0.000 0.576 28 G N 0.920 109.749 108.800 0.048 0.000 2.198 28 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 28 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 28 G C 0.422 175.352 174.900 0.050 0.000 1.025 28 G CA 0.543 45.664 45.100 0.034 0.000 0.769 28 G HN 0.599 nan 8.290 nan 0.000 0.507 29 E N -1.118 119.146 120.200 0.106 0.000 2.028 29 E HA -0.132 4.218 4.350 0.000 0.000 0.191 29 E C 2.510 179.174 176.600 0.106 0.000 0.988 29 E CA 1.503 57.995 56.400 0.154 0.000 0.799 29 E CB -0.140 29.726 29.700 0.276 0.000 0.755 29 E HN 0.522 nan 8.360 nan 0.000 0.447 30 M N 0.714 120.356 119.600 0.070 0.000 2.147 30 M HA -0.271 4.209 4.480 0.000 0.000 0.253 30 M C 2.157 178.375 176.300 -0.136 0.000 1.075 30 M CA 2.184 57.373 55.300 -0.186 0.000 1.085 30 M CB -1.047 31.477 32.600 -0.127 0.000 1.305 30 M HN 0.056 nan 8.290 nan 0.000 0.409 31 T N 0.173 114.689 114.554 -0.064 0.000 2.624 31 T HA -0.258 4.092 4.350 0.000 0.000 0.268 31 T C 1.630 176.290 174.700 -0.066 0.000 1.041 31 T CA 2.276 64.340 62.100 -0.060 0.000 1.159 31 T CB -0.287 68.564 68.868 -0.028 0.000 0.863 31 T HN 0.625 nan 8.240 nan 0.000 0.434 32 Q N 0.454 120.235 119.800 -0.032 0.000 2.170 32 Q HA 0.084 4.424 4.340 0.000 0.000 0.203 32 Q C 2.249 178.221 176.000 -0.047 0.000 0.976 32 Q CA 0.846 56.638 55.803 -0.019 0.000 0.858 32 Q CB -0.339 28.417 28.738 0.029 0.000 0.907 32 Q HN 0.470 nan 8.270 nan 0.000 0.433 33 L N 0.090 121.268 121.223 -0.075 0.000 1.988 33 L HA -0.176 4.164 4.340 0.000 0.000 0.207 33 L C 1.979 178.724 176.870 -0.207 0.000 1.071 33 L CA 1.238 56.000 54.840 -0.129 0.000 0.744 33 L CB -0.176 41.769 42.059 -0.189 0.000 0.893 33 L HN 0.294 nan 8.230 nan 0.000 0.433 34 L N 0.141 121.224 121.223 -0.232 0.000 2.042 34 L HA -0.299 4.041 4.340 0.000 0.000 0.210 34 L C 2.326 179.038 176.870 -0.263 0.000 1.076 34 L CA 1.992 56.657 54.840 -0.291 0.000 0.749 34 L CB -0.844 41.062 42.059 -0.255 0.000 0.893 34 L HN 0.498 nan 8.230 nan 0.000 0.432 35 N N -0.359 118.237 118.700 -0.172 0.000 2.104 35 N HA -0.186 4.554 4.740 0.000 0.000 0.190 35 N C 1.850 177.287 175.510 -0.121 0.000 1.024 35 N CA 1.733 54.710 53.050 -0.122 0.000 0.853 35 N CB 0.058 38.505 38.487 -0.068 0.000 1.008 35 N HN 0.109 nan 8.380 nan 0.000 0.424 36 S N -0.165 115.459 115.700 -0.127 0.000 2.383 36 S HA -0.062 4.408 4.470 0.000 0.000 0.227 36 S C 1.608 176.102 174.600 -0.178 0.000 1.026 36 S CA 0.520 58.646 58.200 -0.123 0.000 0.981 36 S CB -0.368 62.769 63.200 -0.105 0.000 0.818 36 S HN 0.321 nan 8.310 nan 0.000 0.472 37 L N 1.475 122.536 121.223 -0.270 0.000 2.131 37 L HA -0.027 4.313 4.340 0.000 0.000 0.210 37 L C 2.165 178.872 176.870 -0.273 0.000 1.092 37 L CA 1.333 55.958 54.840 -0.359 0.000 0.759 37 L CB -1.194 40.498 42.059 -0.612 0.000 0.903 37 L HN 0.332 nan 8.230 nan 0.000 0.435 38 C N -1.124 118.031 119.300 -0.241 0.000 2.432 38 C HA -0.157 4.303 4.460 0.000 0.000 0.277 38 C C 2.618 177.628 174.990 0.034 0.000 1.249 38 C CA 1.346 60.290 59.018 -0.124 0.000 1.725 38 C CB -1.205 26.481 27.740 -0.091 0.000 2.028 38 C HN 0.587 nan 8.230 nan 0.000 0.477 39 T N 1.391 115.938 114.554 -0.010 0.000 2.665 39 T HA -0.204 4.146 4.350 0.000 0.000 0.268 39 T C 2.096 176.797 174.700 0.001 0.000 1.035 39 T CA 1.953 64.056 62.100 0.005 0.000 1.151 39 T CB -0.526 68.330 68.868 -0.020 0.000 0.862 39 T HN 0.662 nan 8.240 nan 0.000 0.438 40 A N 0.915 123.709 122.820 -0.042 0.000 1.858 40 A HA -0.058 4.262 4.320 0.000 0.000 0.216 40 A C 2.632 180.228 177.584 0.021 0.000 1.190 40 A CA 1.520 53.529 52.037 -0.046 0.000 0.617 40 A CB -1.138 17.793 19.000 -0.114 0.000 0.827 40 A HN 0.340 nan 8.150 nan 0.000 0.443 41 V N 0.388 120.339 119.914 0.061 0.000 2.332 41 V HA -0.322 3.798 4.120 0.000 0.000 0.248 41 V C 2.508 178.777 176.094 0.292 0.000 1.055 41 V CA 2.479 64.913 62.300 0.224 0.000 1.038 41 V CB -0.710 31.213 31.823 0.167 0.000 0.651 41 V HN 0.564 nan 8.190 nan 0.000 0.450 42 K N 0.159 120.699 120.400 0.232 0.000 2.002 42 K HA -0.146 4.174 4.320 0.000 0.000 0.209 42 K C 2.341 178.981 176.600 0.066 0.000 1.048 42 K CA 1.544 57.932 56.287 0.167 0.000 0.930 42 K CB -0.494 32.079 32.500 0.123 0.000 0.714 42 K HN 0.469 nan 8.250 nan 0.000 0.438 43 A N 1.602 124.439 122.820 0.028 0.000 1.940 43 A HA -0.167 4.153 4.320 0.000 0.000 0.219 43 A C 2.159 179.702 177.584 -0.069 0.000 1.176 43 A CA 1.417 53.442 52.037 -0.020 0.000 0.631 43 A CB -0.692 18.293 19.000 -0.026 0.000 0.814 43 A HN 0.205 nan 8.150 nan 0.000 0.446 44 I N -0.879 119.633 120.570 -0.096 0.000 2.226 44 I HA -0.224 3.946 4.170 0.000 0.000 0.245 44 I C 2.798 178.652 176.117 -0.438 0.000 1.100 44 I CA 1.457 62.594 61.300 -0.272 0.000 1.374 44 I CB -0.305 37.499 38.000 -0.328 0.000 1.057 44 I HN 0.365 nan 8.210 nan 0.000 0.413 45 S N -0.024 115.500 115.700 -0.292 0.000 2.356 45 S HA -0.206 4.264 4.470 0.000 0.000 0.223 45 S C 2.146 176.688 174.600 -0.096 0.000 1.032 45 S CA 2.274 60.386 58.200 -0.147 0.000 1.005 45 S CB -0.315 62.982 63.200 0.162 0.000 0.867 45 S HN 0.423 nan 8.310 nan 0.000 0.449 46 T N 1.970 116.486 114.554 -0.063 0.000 2.652 46 T HA -0.067 4.283 4.350 0.000 0.000 0.267 46 T C 2.009 176.670 174.700 -0.065 0.000 1.039 46 T CA 1.494 63.564 62.100 -0.049 0.000 1.153 46 T CB -0.711 68.135 68.868 -0.037 0.000 0.863 46 T HN 0.516 nan 8.240 nan 0.000 0.428 47 A N 0.553 123.320 122.820 -0.088 0.000 1.940 47 A HA -0.058 4.262 4.320 0.000 0.000 0.219 47 A C 2.553 180.082 177.584 -0.092 0.000 1.176 47 A CA 1.420 53.406 52.037 -0.085 0.000 0.631 47 A CB -0.893 18.050 19.000 -0.094 0.000 0.814 47 A HN 0.381 nan 8.150 nan 0.000 0.446 48 V N -0.480 119.354 119.914 -0.134 0.000 2.379 48 V HA -0.178 3.942 4.120 0.000 0.000 0.245 48 V C 2.592 178.648 176.094 -0.064 0.000 1.044 48 V CA 2.077 64.305 62.300 -0.120 0.000 1.036 48 V CB -0.709 30.988 31.823 -0.209 0.000 0.664 48 V HN 0.659 nan 8.190 nan 0.000 0.453 49 R N 0.511 120.980 120.500 -0.052 0.000 2.083 49 R HA -0.155 4.185 4.340 0.000 0.000 0.237 49 R C 2.109 178.395 176.300 -0.024 0.000 1.137 49 R CA 1.698 57.784 56.100 -0.024 0.000 0.951 49 R CB -0.161 30.129 30.300 -0.016 0.000 0.851 49 R HN 0.311 nan 8.270 nan 0.000 0.434 50 K N -0.197 120.184 120.400 -0.031 0.000 2.476 50 K HA 0.127 4.447 4.320 0.000 0.000 0.196 50 K C 1.284 177.867 176.600 -0.028 0.000 1.025 50 K CA 0.286 56.558 56.287 -0.026 0.000 1.138 50 K CB 0.358 32.842 32.500 -0.026 0.000 0.860 50 K HN 0.267 nan 8.250 nan 0.000 0.515 51 A N 0.843 123.643 122.820 -0.033 0.000 1.870 51 A HA -0.199 4.121 4.320 0.000 0.000 0.219 51 A C 2.027 179.597 177.584 -0.023 0.000 1.224 51 A CA 2.181 54.199 52.037 -0.032 0.000 0.650 51 A CB -1.254 17.726 19.000 -0.034 0.000 0.836 51 A HN 0.456 nan 8.150 nan 0.000 0.454 52 G N -1.424 107.366 108.800 -0.017 0.000 3.094 52 G HA2 0.268 4.228 3.960 0.000 0.000 0.208 52 G HA3 0.268 4.228 3.960 0.000 0.000 0.208 52 G C 0.827 175.720 174.900 -0.012 0.000 1.189 52 G CA 0.763 45.855 45.100 -0.013 0.000 0.856 52 G HN 0.537 nan 8.290 nan 0.000 0.510 53 I N -0.815 119.747 120.570 -0.014 0.000 4.338 53 I HA 0.337 4.507 4.170 0.000 0.000 0.329 53 I C 1.222 177.331 176.117 -0.014 0.000 1.378 53 I CA -0.259 61.033 61.300 -0.012 0.000 1.170 53 I CB 0.676 38.669 38.000 -0.013 0.000 1.206 53 I HN 0.123 nan 8.210 nan 0.000 0.432 73 L N 3.076 124.288 121.223 -0.018 0.000 2.064 73 L HA -0.217 4.123 4.340 0.000 0.000 0.216 73 L C 1.339 178.195 176.870 -0.024 0.000 1.077 73 L CA 2.930 57.752 54.840 -0.029 0.000 0.766 73 L CB -0.838 41.197 42.059 -0.039 0.000 0.890 73 L HN 0.623 nan 8.230 nan 0.000 0.435 74 D N -2.037 118.357 120.400 -0.011 0.000 2.224 74 D HA -0.121 4.519 4.640 0.000 0.000 0.205 74 D C 2.099 178.405 176.300 0.010 0.000 0.965 74 D CA 1.134 55.136 54.000 0.004 0.000 0.852 74 D CB -0.809 39.998 40.800 0.012 0.000 0.947 74 D HN 0.273 nan 8.370 nan 0.000 0.494 75 V N 1.138 121.054 119.914 0.003 0.000 2.270 75 V HA -0.187 3.933 4.120 0.000 0.000 0.245 75 V C 2.788 178.885 176.094 0.005 0.000 1.043 75 V CA 1.124 63.428 62.300 0.006 0.000 1.014 75 V CB -0.505 31.318 31.823 -0.000 0.000 0.645 75 V HN 0.218 nan 8.190 nan 0.000 0.447 76 L N 0.854 122.073 121.223 -0.006 0.000 2.083 76 L HA -0.149 4.191 4.340 0.000 0.000 0.209 76 L C 2.690 179.551 176.870 -0.016 0.000 1.083 76 L CA 2.004 56.836 54.840 -0.013 0.000 0.752 76 L CB -0.947 41.099 42.059 -0.022 0.000 0.899 76 L HN 0.583 nan 8.230 nan 0.000 0.433 77 S N -0.614 115.077 115.700 -0.016 0.000 2.423 77 S HA -0.168 4.302 4.470 0.000 0.000 0.231 77 S C 1.709 176.311 174.600 0.003 0.000 1.014 77 S CA 1.229 59.418 58.200 -0.018 0.000 0.965 77 S CB -0.462 62.726 63.200 -0.020 0.000 0.785 77 S HN 0.390 nan 8.310 nan 0.000 0.495 78 N N 2.413 121.135 118.700 0.037 0.000 2.106 78 N HA -0.096 4.644 4.740 0.000 0.000 0.188 78 N C 1.060 176.604 175.510 0.056 0.000 1.029 78 N CA 1.821 54.928 53.050 0.094 0.000 0.848 78 N CB -0.665 37.886 38.487 0.107 0.000 1.007 78 N HN 0.323 nan 8.380 nan 0.000 0.423 79 D N -0.191 120.224 120.400 0.024 0.000 2.144 79 D HA -0.129 4.511 4.640 0.000 0.000 0.199 79 D C 1.873 178.159 176.300 -0.023 0.000 0.984 79 D CA 0.566 54.570 54.000 0.007 0.000 0.834 79 D CB -0.341 40.459 40.800 -0.000 0.000 0.955 79 D HN 0.256 nan 8.370 nan 0.000 0.465 80 L N 0.346 121.547 121.223 -0.038 0.000 1.976 80 L HA -0.155 4.185 4.340 0.000 0.000 0.209 80 L C 2.155 178.960 176.870 -0.107 0.000 1.071 80 L CA 1.456 56.259 54.840 -0.061 0.000 0.746 80 L CB -0.660 41.364 42.059 -0.057 0.000 0.890 80 L HN -0.069 nan 8.230 nan 0.000 0.432 81 V N 0.176 119.996 119.914 -0.156 0.000 2.282 81 V HA -0.365 3.755 4.120 0.000 0.000 0.249 81 V C 2.564 178.464 176.094 -0.324 0.000 1.057 81 V CA 2.427 64.536 62.300 -0.318 0.000 1.032 81 V CB -0.622 30.866 31.823 -0.559 0.000 0.645 81 V HN 0.482 nan 8.190 nan 0.000 0.447 82 I N 0.127 120.583 120.570 -0.191 0.000 2.127 82 I HA -0.261 3.909 4.170 0.000 0.000 0.241 82 I C 2.495 178.565 176.117 -0.079 0.000 1.075 82 I CA 1.703 62.960 61.300 -0.071 0.000 1.334 82 I CB -0.570 37.470 38.000 0.066 0.000 1.040 82 I HN 0.386 nan 8.210 nan 0.000 0.405 83 N N 0.679 119.335 118.700 -0.072 0.000 2.069 83 N HA -0.160 4.580 4.740 0.000 0.000 0.191 83 N C 1.965 177.420 175.510 -0.092 0.000 1.031 83 N CA 2.071 55.078 53.050 -0.071 0.000 0.852 83 N CB -0.528 37.926 38.487 -0.054 0.000 1.018 83 N HN 0.383 nan 8.380 nan 0.000 0.423 84 V N -0.292 119.558 119.914 -0.107 0.000 2.343 84 V HA -0.147 3.973 4.120 0.000 0.000 0.247 84 V C 2.473 178.493 176.094 -0.123 0.000 1.051 84 V CA 1.236 63.471 62.300 -0.108 0.000 1.036 84 V CB -1.048 30.705 31.823 -0.116 0.000 0.654 84 V HN 0.132 nan 8.190 nan 0.000 0.451 85 L N -0.224 120.905 121.223 -0.156 0.000 1.971 85 L HA -0.233 4.107 4.340 0.000 0.000 0.215 85 L C 2.983 179.791 176.870 -0.102 0.000 1.072 85 L CA 2.599 57.354 54.840 -0.142 0.000 0.758 85 L CB -0.632 41.329 42.059 -0.164 0.000 0.889 85 L HN 0.320 nan 8.230 nan 0.000 0.433 86 K N -0.374 119.964 120.400 -0.103 0.000 2.015 86 K HA -0.215 4.105 4.320 0.000 0.000 0.216 86 K C 1.946 178.400 176.600 -0.245 0.000 1.052 86 K CA 2.041 58.246 56.287 -0.138 0.000 0.937 86 K CB -0.323 32.100 32.500 -0.129 0.000 0.719 86 K HN 0.159 nan 8.250 nan 0.000 0.446 87 S N 0.744 116.307 115.700 -0.229 0.000 2.584 87 S HA -0.086 4.384 4.470 0.000 0.000 0.240 87 S C 1.743 176.288 174.600 -0.092 0.000 0.975 87 S CA 1.152 59.182 58.200 -0.283 0.000 0.949 87 S CB -0.273 62.856 63.200 -0.118 0.000 0.761 87 S HN 0.426 nan 8.310 nan 0.000 0.536 88 S N 0.630 116.313 115.700 -0.027 0.000 2.489 88 S HA 0.040 4.510 4.470 0.000 0.000 0.228 88 S C 0.607 175.408 174.600 0.335 0.000 0.995 88 S CA -0.071 58.207 58.200 0.130 0.000 0.934 88 S CB -0.808 62.413 63.200 0.035 0.000 0.771 88 S HN 0.393 nan 8.310 nan 0.000 0.522 89 F N 0.317 120.275 119.950 0.012 0.000 3.074 89 F HA -0.204 4.323 4.527 -0.000 0.000 0.287 89 F C 0.931 176.759 175.800 0.048 0.000 0.932 89 F CA 0.400 58.414 58.000 0.023 0.000 0.995 89 F CB -1.757 37.253 39.000 0.016 0.000 0.966 89 F HN 0.450 nan 8.300 nan 0.000 0.721 90 A N -1.283 121.649 122.820 0.187 0.000 2.674 90 A HA 0.559 4.879 4.320 0.000 0.000 0.274 90 A C 0.545 178.274 177.584 0.242 0.000 1.065 90 A CA 0.531 52.708 52.037 0.233 0.000 0.978 90 A CB 0.267 19.419 19.000 0.253 0.000 1.242 90 A HN 0.362 nan 8.150 nan 0.000 0.583 91 T N -3.240 111.396 114.554 0.136 0.000 2.906 91 T HA 0.517 4.867 4.350 0.000 0.000 0.295 91 T C 0.558 175.304 174.700 0.076 0.000 1.075 91 T CA -0.005 62.169 62.100 0.125 0.000 1.005 91 T CB 1.466 70.389 68.868 0.091 0.000 1.136 91 T HN 0.649 nan 8.240 nan 0.000 0.498 92 C N -0.098 119.250 119.300 0.081 0.000 3.060 92 C HA 0.614 5.074 4.460 0.000 0.000 0.548 92 C C 0.242 175.267 174.990 0.058 0.000 1.317 92 C CA -0.379 58.670 59.018 0.052 0.000 2.592 92 C CB -0.510 27.252 27.740 0.036 0.000 3.519 92 C HN 0.691 nan 8.230 nan 0.000 0.524 93 V N 2.107 122.071 119.914 0.083 0.000 2.769 93 V HA 0.695 4.815 4.120 0.000 0.000 0.312 93 V C -0.811 175.358 176.094 0.125 0.000 1.061 93 V CA -0.257 62.094 62.300 0.084 0.000 0.931 93 V CB 1.929 33.793 31.823 0.070 0.000 1.010 93 V HN 0.402 nan 8.190 nan 0.000 0.433 94 L N 3.417 124.712 121.223 0.120 0.000 2.431 94 L HA 0.739 5.079 4.340 0.000 0.000 0.266 94 L C -1.187 175.711 176.870 0.047 0.000 0.978 94 L CA -0.767 54.176 54.840 0.171 0.000 0.822 94 L CB 2.362 44.583 42.059 0.269 0.000 1.310 94 L HN 0.348 nan 8.230 nan 0.000 0.409 95 V N 1.027 120.899 119.914 -0.070 0.000 2.540 95 V HA 0.636 4.756 4.120 0.000 0.000 0.302 95 V C -0.123 175.613 176.094 -0.595 0.000 1.035 95 V CA -0.311 61.900 62.300 -0.149 0.000 0.873 95 V CB 2.243 34.068 31.823 0.003 0.000 0.992 95 V HN 0.836 nan 8.190 nan 0.000 0.428 96 T N 2.139 116.371 114.554 -0.537 0.000 2.932 96 T HA 0.298 4.648 4.350 0.000 0.000 0.289 96 T C 0.964 175.318 174.700 -0.577 0.000 1.039 96 T CA -0.341 61.252 62.100 -0.845 0.000 1.024 96 T CB 2.337 70.936 68.868 -0.449 0.000 1.090 96 T HN 0.900 nan 8.240 nan 0.000 0.496 97 E N 1.025 120.718 120.200 -0.844 0.000 2.072 97 E HA -0.147 4.203 4.350 0.000 0.000 0.190 97 E C 1.139 177.628 176.600 -0.186 0.000 0.982 97 E CA 1.027 57.064 56.400 -0.604 0.000 0.803 97 E CB 0.060 29.459 29.700 -0.503 0.000 0.755 97 E HN 0.599 nan 8.360 nan 0.000 0.453 98 E N 0.808 120.900 120.200 -0.178 0.000 2.516 98 E HA 0.001 4.351 4.350 0.000 0.000 0.199 98 E C -0.453 176.099 176.600 -0.081 0.000 1.069 98 E CA 0.470 56.811 56.400 -0.098 0.000 0.876 98 E CB -0.022 29.649 29.700 -0.049 0.000 0.843 98 E HN 0.243 nan 8.360 nan 0.000 0.530 99 D N 0.228 120.586 120.400 -0.071 0.000 2.780 99 D HA 0.119 4.759 4.640 0.000 0.000 0.242 99 D C 0.666 176.984 176.300 0.031 0.000 1.135 99 D CA -0.559 53.426 54.000 -0.024 0.000 0.859 99 D CB 2.251 43.051 40.800 -0.000 0.000 1.530 99 D HN -0.226 nan 8.370 nan 0.000 0.493 100 K N 1.764 122.163 120.400 -0.002 0.000 1.963 100 K HA -0.032 4.288 4.320 0.000 0.000 0.216 100 K C -0.264 176.428 176.600 0.152 0.000 1.045 100 K CA 0.888 57.195 56.287 0.033 0.000 0.954 100 K CB -0.045 32.454 32.500 -0.001 0.000 0.732 100 K HN 0.387 nan 8.250 nan 0.000 0.442 101 N N 0.631 119.382 118.700 0.085 0.000 2.488 101 N HA 0.226 4.966 4.740 0.000 0.000 0.274 101 N C -1.090 174.462 175.510 0.069 0.000 1.111 101 N CA -0.458 52.636 53.050 0.073 0.000 0.974 101 N CB 1.613 40.126 38.487 0.043 0.000 1.089 101 N HN 0.341 nan 8.380 nan 0.000 0.465 102 A N 2.365 125.221 122.820 0.059 0.000 2.520 102 A HA 0.130 4.450 4.320 0.000 0.000 0.245 102 A C 0.049 177.657 177.584 0.040 0.000 1.072 102 A CA -0.259 51.801 52.037 0.039 0.000 0.761 102 A CB -0.428 18.586 19.000 0.023 0.000 1.004 102 A HN 0.655 nan 8.150 nan 0.000 0.499 103 I N 3.338 123.936 120.570 0.046 0.000 2.421 103 I HA 0.057 4.227 4.170 0.000 0.000 0.291 103 I C -0.166 175.981 176.117 0.050 0.000 1.089 103 I CA 0.338 61.669 61.300 0.051 0.000 1.354 103 I CB 0.151 38.193 38.000 0.070 0.000 1.413 103 I HN 0.383 nan 8.210 nan 0.000 0.513 104 I N 7.917 128.508 120.570 0.036 0.000 2.322 104 I HA 0.096 4.266 4.170 0.000 0.000 0.292 104 I C 0.249 176.380 176.117 0.023 0.000 1.060 104 I CA -0.005 61.313 61.300 0.030 0.000 1.309 104 I CB 0.634 38.647 38.000 0.021 0.000 1.415 104 I HN 0.207 nan 8.210 nan 0.000 0.492 105 V N 6.813 126.742 119.914 0.025 0.000 2.901 105 V HA -0.080 4.040 4.120 0.000 0.000 0.307 105 V C 0.790 176.883 176.094 -0.002 0.000 1.084 105 V CA -0.331 61.973 62.300 0.007 0.000 1.184 105 V CB -0.101 31.725 31.823 0.005 0.000 0.941 105 V HN 0.690 nan 8.190 nan 0.000 0.493 106 E N 6.883 127.073 120.200 -0.017 0.000 2.409 106 E HA 0.075 4.425 4.350 0.000 0.000 0.257 106 E C -1.432 175.162 176.600 -0.011 0.000 1.150 106 E CA -0.955 55.437 56.400 -0.014 0.000 0.942 106 E CB 0.064 29.749 29.700 -0.024 0.000 0.979 106 E HN 0.490 nan 8.360 nan 0.000 0.447 107 P HA -0.218 nan 4.420 nan 0.000 0.214 107 P C 0.499 177.813 177.300 0.024 0.000 1.162 107 P CA 1.520 64.627 63.100 0.011 0.000 0.879 107 P CB 0.145 31.853 31.700 0.013 0.000 0.786 108 E N 0.468 120.683 120.200 0.024 0.000 2.187 108 E HA -0.199 4.151 4.350 0.000 0.000 0.199 108 E C 1.478 178.135 176.600 0.096 0.000 1.004 108 E CA 1.298 57.732 56.400 0.057 0.000 0.813 108 E CB -0.425 29.301 29.700 0.043 0.000 0.736 108 E HN 0.450 nan 8.360 nan 0.000 0.468 109 K N 0.155 120.545 120.400 -0.016 0.000 2.387 109 K HA 0.186 4.506 4.320 0.000 0.000 0.203 109 K C 0.300 176.875 176.600 -0.041 0.000 1.030 109 K CA -0.296 55.888 56.287 -0.172 0.000 1.099 109 K CB 0.650 32.872 32.500 -0.463 0.000 0.863 109 K HN -0.069 nan 8.250 nan 0.000 0.529 110 R N 0.656 121.175 120.500 0.032 0.000 2.827 110 R HA 0.218 4.558 4.340 0.000 0.000 0.269 110 R C 0.442 176.792 176.300 0.082 0.000 1.048 110 R CA 0.465 56.591 56.100 0.043 0.000 1.173 110 R CB 0.586 30.905 30.300 0.032 0.000 1.070 110 R HN 0.252 nan 8.270 nan 0.000 0.498 111 G N -0.568 108.269 108.800 0.062 0.000 2.606 111 G HA2 0.132 4.092 3.960 0.000 0.000 0.300 111 G HA3 0.132 4.092 3.960 0.000 0.000 0.300 111 G C -0.591 174.302 174.900 -0.012 0.000 1.360 111 G CA -0.696 44.437 45.100 0.055 0.000 0.783 111 G HN 0.569 nan 8.290 nan 0.000 0.484 112 K N -0.961 119.355 120.400 -0.140 0.000 2.487 112 K HA 0.161 4.481 4.320 0.000 0.000 0.192 112 K C -0.576 175.839 176.600 -0.308 0.000 1.027 112 K CA 0.281 56.398 56.287 -0.283 0.000 1.054 112 K CB 0.046 32.288 32.500 -0.430 0.000 0.824 112 K HN 0.349 nan 8.250 nan 0.000 0.510 113 Y N 0.900 121.233 120.300 0.055 0.000 2.387 113 Y HA 0.332 4.883 4.550 0.000 0.000 0.330 113 Y C 0.079 176.032 175.900 0.088 0.000 1.133 113 Y CA -1.310 56.832 58.100 0.071 0.000 1.152 113 Y CB 1.752 40.244 38.460 0.052 0.000 1.215 113 Y HN -0.316 nan 8.280 nan 0.000 0.466 114 V N 3.818 123.921 119.914 0.317 0.000 2.370 114 V HA 0.421 4.541 4.120 0.000 0.000 0.283 114 V C -0.552 175.705 176.094 0.272 0.000 1.023 114 V CA -0.844 61.616 62.300 0.265 0.000 0.857 114 V CB 1.216 33.211 31.823 0.286 0.000 0.985 114 V HN 0.516 nan 8.190 nan 0.000 0.443 115 V N 4.027 124.084 119.914 0.238 0.000 2.417 115 V HA 0.394 4.514 4.120 0.000 0.000 0.291 115 V C -0.153 176.130 176.094 0.315 0.000 1.024 115 V CA -0.409 62.037 62.300 0.243 0.000 0.861 115 V CB 1.735 33.684 31.823 0.209 0.000 0.985 115 V HN 0.973 nan 8.190 nan 0.000 0.436 116 C N 6.544 126.014 119.300 0.283 0.000 2.322 116 C HA 0.868 5.328 4.460 0.000 0.000 0.324 116 C C -0.320 174.875 174.990 0.341 0.000 1.284 116 C CA -0.798 58.364 59.018 0.239 0.000 1.606 116 C CB -0.346 27.522 27.740 0.214 0.000 2.251 116 C HN 0.831 nan 8.230 nan 0.000 0.502 117 F N 0.725 120.781 119.950 0.176 0.000 2.654 117 F HA 0.649 5.176 4.527 -0.000 0.000 0.308 117 F C -1.092 174.631 175.800 -0.129 0.000 1.108 117 F CA -1.141 56.919 58.000 0.101 0.000 0.957 117 F CB 1.096 40.156 39.000 0.100 0.000 1.309 117 F HN 0.328 nan 8.300 nan 0.000 0.446 118 D N 3.812 124.308 120.400 0.161 0.000 2.464 118 D HA 0.388 5.028 4.640 0.000 0.000 0.243 118 D C -1.755 174.664 176.300 0.197 0.000 1.104 118 D CA -2.649 51.362 54.000 0.019 0.000 0.883 118 D CB 1.707 42.535 40.800 0.047 0.000 1.050 118 D HN 0.287 nan 8.370 nan 0.000 0.524 119 P HA -0.077 nan 4.420 nan 0.000 0.218 119 P C 0.172 177.568 177.300 0.160 0.000 1.148 119 P CA 0.406 63.636 63.100 0.217 0.000 0.822 119 P CB 0.730 32.553 31.700 0.205 0.000 0.784 120 L N 0.255 121.549 121.223 0.118 0.000 2.549 120 L HA 0.380 4.720 4.340 0.000 0.000 0.260 120 L C -1.405 175.511 176.870 0.076 0.000 1.109 120 L CA -0.986 53.918 54.840 0.107 0.000 0.900 120 L CB 0.837 42.931 42.059 0.058 0.000 1.119 120 L HN -0.308 nan 8.230 nan 0.000 0.471 121 D N 2.978 123.432 120.400 0.090 0.000 2.348 121 D HA 0.535 5.175 4.640 0.000 0.000 0.253 121 D C 1.199 177.523 176.300 0.040 0.000 1.161 121 D CA 1.358 55.388 54.000 0.050 0.000 0.876 121 D CB 0.948 41.767 40.800 0.031 0.000 1.160 121 D HN 0.849 nan 8.370 nan 0.000 0.459 122 G N 2.705 111.518 108.800 0.021 0.000 2.131 122 G HA2 -0.309 3.651 3.960 0.000 0.000 0.223 122 G HA3 -0.309 3.651 3.960 0.000 0.000 0.223 122 G C 1.259 176.170 174.900 0.019 0.000 0.990 122 G CA 0.395 45.502 45.100 0.013 0.000 0.671 122 G HN 0.527 nan 8.290 nan 0.000 0.521 123 S N 0.702 116.414 115.700 0.021 0.000 2.409 123 S HA -0.270 4.200 4.470 0.000 0.000 0.237 123 S C 2.651 177.257 174.600 0.010 0.000 1.060 123 S CA 2.553 60.761 58.200 0.014 0.000 1.052 123 S CB -0.572 62.634 63.200 0.010 0.000 0.871 123 S HN 1.548 nan 8.310 nan 0.000 0.465 124 S N 3.273 118.980 115.700 0.012 0.000 2.348 124 S HA -0.103 4.367 4.470 0.000 0.000 0.221 124 S C 1.564 176.171 174.600 0.011 0.000 1.033 124 S CA 1.041 59.249 58.200 0.013 0.000 1.010 124 S CB -0.685 62.526 63.200 0.019 0.000 0.891 124 S HN 0.503 nan 8.310 nan 0.000 0.442 125 N N 1.811 120.517 118.700 0.010 0.000 2.585 125 N HA 0.074 4.814 4.740 0.000 0.000 0.188 125 N C 1.533 177.048 175.510 0.008 0.000 1.102 125 N CA 0.752 53.806 53.050 0.007 0.000 0.920 125 N CB -0.477 38.010 38.487 -0.000 0.000 0.963 125 N HN 0.506 nan 8.380 nan 0.000 0.447 126 I N 1.426 122.001 120.570 0.008 0.000 2.208 126 I HA -0.256 3.914 4.170 0.000 0.000 0.245 126 I C 1.576 177.695 176.117 0.003 0.000 1.097 126 I CA 1.206 62.509 61.300 0.005 0.000 1.363 126 I CB -0.242 37.756 38.000 -0.003 0.000 1.051 126 I HN 0.051 nan 8.210 nan 0.000 0.413 127 D N 0.474 120.875 120.400 0.003 0.000 2.221 127 D HA -0.162 4.478 4.640 0.000 0.000 0.204 127 D C 1.780 178.083 176.300 0.005 0.000 0.982 127 D CA 1.375 55.377 54.000 0.003 0.000 0.857 127 D CB -0.048 40.755 40.800 0.005 0.000 0.934 127 D HN 0.461 nan 8.370 nan 0.000 0.475 128 C N 0.442 119.745 119.300 0.006 0.000 2.906 128 C HA 0.259 4.719 4.460 0.000 0.000 0.274 128 C C 1.004 175.998 174.990 0.006 0.000 1.257 128 C CA -0.528 58.494 59.018 0.007 0.000 1.695 128 C CB -0.778 26.967 27.740 0.008 0.000 1.958 128 C HN 0.369 nan 8.230 nan 0.000 0.619 129 L N 0.500 121.726 121.223 0.006 0.000 3.746 129 L HA -0.148 4.192 4.340 0.000 0.000 0.542 129 L C -0.617 176.258 176.870 0.008 0.000 1.268 129 L CA 0.006 54.851 54.840 0.008 0.000 0.818 129 L CB -1.799 40.264 42.059 0.007 0.000 1.472 129 L HN 0.228 nan 8.230 nan 0.000 0.843 130 V N 0.128 120.047 119.914 0.008 0.000 2.555 130 V HA 0.364 4.484 4.120 0.000 0.000 0.302 130 V C 0.819 176.919 176.094 0.011 0.000 1.038 130 V CA -0.404 61.897 62.300 0.002 0.000 0.887 130 V CB 2.148 33.966 31.823 -0.009 0.000 0.991 130 V HN 0.451 nan 8.190 nan 0.000 0.434 131 S N 5.780 121.484 115.700 0.007 0.000 2.552 131 S HA 0.407 4.877 4.470 0.000 0.000 0.289 131 S C -0.069 174.537 174.600 0.010 0.000 1.304 131 S CA 0.049 58.260 58.200 0.020 0.000 1.063 131 S CB -0.128 63.070 63.200 -0.003 0.000 0.848 131 S HN 0.627 nan 8.310 nan 0.000 0.499 132 I N -1.107 119.502 120.570 0.065 0.000 3.343 132 I HA 1.048 5.218 4.170 0.000 0.000 0.315 132 I C 0.141 176.318 176.117 0.100 0.000 1.153 132 I CA -1.292 60.048 61.300 0.067 0.000 0.952 132 I CB 1.964 40.025 38.000 0.102 0.000 1.287 132 I HN 0.666 nan 8.210 nan 0.000 0.472 133 G N -0.049 108.805 108.800 0.091 0.000 2.600 133 G HA2 0.563 4.523 3.960 0.000 0.000 0.293 133 G HA3 0.563 4.523 3.960 0.000 0.000 0.293 133 G C -1.762 173.227 174.900 0.147 0.000 1.408 133 G CA -0.521 44.567 45.100 -0.020 0.000 0.782 133 G HN 0.608 nan 8.290 nan 0.000 0.482 134 T N 1.171 115.804 114.554 0.132 0.000 2.788 134 T HA 0.540 4.890 4.350 0.000 0.000 0.296 134 T C 0.117 174.958 174.700 0.235 0.000 1.009 134 T CA 0.006 62.249 62.100 0.237 0.000 0.949 134 T CB 0.435 69.486 68.868 0.305 0.000 0.946 134 T HN 0.380 nan 8.240 nan 0.000 0.453 135 I N 4.233 124.926 120.570 0.205 0.000 2.566 135 I HA 0.685 4.855 4.170 0.000 0.000 0.303 135 I C -0.482 175.810 176.117 0.291 0.000 0.983 135 I CA -0.993 60.391 61.300 0.139 0.000 1.235 135 I CB 1.077 39.127 38.000 0.085 0.000 1.386 135 I HN 0.586 nan 8.210 nan 0.000 0.494 136 F N 1.555 121.588 119.950 0.139 0.000 2.628 136 F HA 0.847 5.374 4.527 -0.000 0.000 0.309 136 F C -0.438 175.384 175.800 0.037 0.000 1.108 136 F CA -0.887 57.188 58.000 0.124 0.000 0.971 136 F CB 1.086 40.124 39.000 0.062 0.000 1.279 136 F HN 0.437 nan 8.300 nan 0.000 0.441 137 G N 2.676 111.589 108.800 0.188 0.000 2.542 137 G HA2 0.753 4.713 3.960 0.000 0.000 0.311 137 G HA3 0.753 4.713 3.960 0.000 0.000 0.311 137 G C -1.710 173.122 174.900 -0.114 0.000 1.298 137 G CA -1.077 43.974 45.100 -0.081 0.000 0.973 137 G HN 0.801 nan 8.290 nan 0.000 0.487 138 I N 0.778 121.164 120.570 -0.307 0.000 2.582 138 I HA 0.448 4.618 4.170 0.000 0.000 0.292 138 I C -1.180 174.726 176.117 -0.352 0.000 1.066 138 I CA -0.819 60.353 61.300 -0.213 0.000 1.053 138 I CB 2.364 40.299 38.000 -0.109 0.000 1.241 138 I HN 0.357 nan 8.210 nan 0.000 0.421 139 Y N 3.140 123.502 120.300 0.103 0.000 2.659 139 Y HA 0.642 5.192 4.550 -0.000 0.000 0.333 139 Y C -0.194 175.838 175.900 0.220 0.000 1.064 139 Y CA -1.098 57.068 58.100 0.109 0.000 1.141 139 Y CB 1.692 40.191 38.460 0.065 0.000 1.316 139 Y HN 0.396 nan 8.280 nan 0.000 0.509 140 R N 1.429 122.139 120.500 0.349 0.000 2.480 140 R HA 0.320 4.660 4.340 0.000 0.000 0.306 140 R C -0.951 175.388 176.300 0.064 0.000 0.958 140 R CA -0.923 55.268 56.100 0.151 0.000 0.861 140 R CB 1.123 31.480 30.300 0.094 0.000 1.171 140 R HN 0.653 nan 8.270 nan 0.000 0.445 141 K N 3.444 123.845 120.400 0.001 0.000 2.419 141 K HA 0.002 4.322 4.320 0.000 0.000 0.282 141 K C -0.715 175.869 176.600 -0.028 0.000 1.056 141 K CA 0.161 56.440 56.287 -0.015 0.000 1.035 141 K CB 0.403 32.889 32.500 -0.024 0.000 0.921 141 K HN 0.485 nan 8.250 nan 0.000 0.472 142 N N 3.244 121.927 118.700 -0.028 0.000 3.301 142 N HA 0.084 4.824 4.740 0.000 0.000 0.289 142 N C -1.493 174.001 175.510 -0.027 0.000 1.343 142 N CA -0.163 52.872 53.050 -0.025 0.000 1.136 142 N CB 0.738 39.211 38.487 -0.024 0.000 1.402 142 N HN 0.635 nan 8.380 nan 0.000 0.516 143 S N -2.237 113.448 115.700 -0.025 0.000 2.578 143 S HA 0.203 4.673 4.470 0.000 0.000 0.272 143 S C -0.189 174.399 174.600 -0.020 0.000 1.145 143 S CA -0.836 57.351 58.200 -0.022 0.000 0.835 143 S CB 1.665 64.851 63.200 -0.022 0.000 1.104 143 S HN -0.010 nan 8.310 nan 0.000 0.458 144 T N 1.175 115.720 114.554 -0.016 0.000 3.258 144 T HA 0.415 4.765 4.350 0.000 0.000 0.259 144 T C -0.484 174.210 174.700 -0.011 0.000 0.963 144 T CA 0.282 62.374 62.100 -0.014 0.000 0.919 144 T CB -1.508 67.353 68.868 -0.011 0.000 1.110 144 T HN 0.730 nan 8.240 nan 0.000 0.550 145 D N -0.749 119.644 120.400 -0.011 0.000 2.855 145 D HA 0.502 5.142 4.640 0.000 0.000 0.231 145 D C -0.626 175.671 176.300 -0.006 0.000 1.225 145 D CA -0.618 53.377 54.000 -0.008 0.000 1.074 145 D CB 0.209 41.003 40.800 -0.009 0.000 1.235 145 D HN -0.035 nan 8.370 nan 0.000 0.635 146 E N -0.258 119.940 120.200 -0.004 0.000 2.151 146 E HA 0.476 4.826 4.350 0.000 0.000 0.275 146 E C -2.464 174.135 176.600 -0.002 0.000 0.936 146 E CA -2.374 54.026 56.400 -0.001 0.000 0.777 146 E CB 1.296 30.996 29.700 -0.000 0.000 1.108 146 E HN 0.126 nan 8.360 nan 0.000 0.401 147 P HA 0.073 nan 4.420 nan 0.000 0.266 147 P C -1.204 176.098 177.300 0.004 0.000 1.193 147 P CA 0.119 63.221 63.100 0.003 0.000 0.770 147 P CB 0.696 32.402 31.700 0.011 0.000 0.836 148 S N -0.520 115.181 115.700 0.002 0.000 2.588 148 S HA 0.222 4.692 4.470 0.000 0.000 0.269 148 S C 0.607 175.206 174.600 -0.002 0.000 1.157 148 S CA -0.838 57.363 58.200 0.001 0.000 0.824 148 S CB 1.214 64.412 63.200 -0.004 0.000 1.126 148 S HN 0.524 nan 8.310 nan 0.000 0.464 149 E N 0.129 120.329 120.200 -0.000 0.000 2.510 149 E HA -0.110 4.240 4.350 0.000 0.000 0.202 149 E C 1.258 177.842 176.600 -0.027 0.000 1.072 149 E CA 0.805 57.201 56.400 -0.007 0.000 0.883 149 E CB -0.156 29.543 29.700 -0.001 0.000 0.818 149 E HN 0.458 nan 8.360 nan 0.000 0.548 150 K N 1.487 121.870 120.400 -0.029 0.000 2.116 150 K HA -0.079 4.241 4.320 0.000 0.000 0.203 150 K C 1.468 178.029 176.600 -0.065 0.000 1.052 150 K CA 1.414 57.675 56.287 -0.044 0.000 0.952 150 K CB 0.046 32.526 32.500 -0.033 0.000 0.729 150 K HN 0.141 nan 8.250 nan 0.000 0.446 151 D N -0.050 120.320 120.400 -0.050 0.000 2.265 151 D HA -0.149 4.491 4.640 0.000 0.000 0.208 151 D C 1.329 177.573 176.300 -0.093 0.000 0.977 151 D CA 1.260 55.225 54.000 -0.058 0.000 0.871 151 D CB 0.223 41.009 40.800 -0.022 0.000 0.925 151 D HN 0.372 nan 8.370 nan 0.000 0.485 152 A N 0.653 123.427 122.820 -0.077 0.000 1.984 152 A HA 0.053 4.373 4.320 0.000 0.000 0.214 152 A C 1.886 179.349 177.584 -0.201 0.000 1.173 152 A CA -0.049 51.938 52.037 -0.084 0.000 0.673 152 A CB -0.348 18.651 19.000 -0.002 0.000 0.830 152 A HN 0.129 nan 8.150 nan 0.000 0.453 153 L N 1.308 122.435 121.223 -0.160 0.000 3.062 153 L HA -0.034 4.306 4.340 0.000 0.000 0.264 153 L C 0.270 177.014 176.870 -0.210 0.000 1.242 153 L CA -0.008 54.738 54.840 -0.157 0.000 1.072 153 L CB -0.968 41.032 42.059 -0.098 0.000 1.420 153 L HN 0.479 nan 8.230 nan 0.000 0.412 154 Q N 1.167 120.730 119.800 -0.396 0.000 2.221 154 Q HA 0.398 4.738 4.340 0.000 0.000 0.242 154 Q C -2.150 173.688 176.000 -0.270 0.000 0.940 154 Q CA -1.892 53.662 55.803 -0.415 0.000 0.896 154 Q CB 1.029 29.314 28.738 -0.754 0.000 1.226 154 Q HN 0.010 nan 8.270 nan 0.000 0.463 155 P HA 0.072 nan 4.420 nan 0.000 0.283 155 P C 0.108 177.524 177.300 0.193 0.000 1.278 155 P CA -0.290 62.840 63.100 0.051 0.000 0.834 155 P CB 0.817 32.535 31.700 0.031 0.000 1.150 156 G N 1.114 110.031 108.800 0.194 0.000 2.485 156 G HA2 -0.279 3.681 3.960 0.000 0.000 0.221 156 G HA3 -0.279 3.681 3.960 0.000 0.000 0.221 156 G C 1.629 176.663 174.900 0.222 0.000 1.115 156 G CA 0.516 45.738 45.100 0.204 0.000 0.751 156 G HN 0.386 nan 8.290 nan 0.000 0.567 157 R N 0.366 120.978 120.500 0.186 0.000 2.249 157 R HA -0.002 4.338 4.340 0.000 0.000 0.230 157 R C 1.241 177.657 176.300 0.193 0.000 1.121 157 R CA 0.911 57.120 56.100 0.182 0.000 0.997 157 R CB -0.290 30.080 30.300 0.117 0.000 0.867 157 R HN 0.337 nan 8.270 nan 0.000 0.465 158 N N -0.960 117.867 118.700 0.213 0.000 2.235 158 N HA 0.137 4.877 4.740 0.000 0.000 0.209 158 N C -0.760 174.944 175.510 0.324 0.000 1.122 158 N CA -0.015 53.170 53.050 0.225 0.000 0.845 158 N CB 0.390 38.961 38.487 0.140 0.000 1.004 158 N HN 0.081 nan 8.380 nan 0.000 0.499 159 L N 1.017 122.331 121.223 0.152 0.000 2.380 159 L HA 0.104 4.444 4.340 0.000 0.000 0.273 159 L C 1.566 178.309 176.870 -0.211 0.000 1.138 159 L CA -0.401 54.268 54.840 -0.285 0.000 0.832 159 L CB 1.104 42.668 42.059 -0.824 0.000 1.124 159 L HN 0.069 nan 8.230 nan 0.000 0.454 160 V N 0.706 120.535 119.914 -0.141 0.000 2.725 160 V HA 0.403 4.523 4.120 0.000 0.000 0.247 160 V C 0.634 176.702 176.094 -0.042 0.000 1.058 160 V CA 0.852 63.154 62.300 0.004 0.000 1.080 160 V CB -0.165 31.732 31.823 0.122 0.000 0.713 160 V HN 0.759 nan 8.190 nan 0.000 0.465 161 A N -0.814 121.875 122.820 -0.219 0.000 2.582 161 A HA 0.913 5.233 4.320 0.000 0.000 0.297 161 A C -0.785 176.674 177.584 -0.208 0.000 1.059 161 A CA 0.014 51.987 52.037 -0.106 0.000 0.705 161 A CB 1.067 20.072 19.000 0.009 0.000 1.279 161 A HN 1.680 nan 8.150 nan 0.000 0.404 162 A N 0.246 123.001 122.820 -0.110 0.000 2.539 162 A HA 1.039 5.359 4.320 0.000 0.000 0.296 162 A C 0.001 177.436 177.584 -0.249 0.000 1.073 162 A CA -0.028 51.904 52.037 -0.175 0.000 0.700 162 A CB 1.604 20.480 19.000 -0.206 0.000 1.296 162 A HN 2.649 nan 8.150 nan 0.000 0.405 163 G N -0.918 107.367 108.800 -0.858 0.000 2.554 163 G HA2 0.752 4.712 3.960 0.000 0.000 0.306 163 G HA3 0.752 4.712 3.960 0.000 0.000 0.306 163 G C -1.544 172.543 174.900 -1.354 0.000 1.320 163 G CA 0.251 44.725 45.100 -1.042 0.000 0.800 163 G HN 2.133 nan 8.290 nan 0.000 0.481 164 Y N -2.853 116.983 120.300 -0.773 0.000 2.641 164 Y HA 0.824 5.374 4.550 0.000 0.000 0.333 164 Y C -0.562 175.255 175.900 -0.138 0.000 1.174 164 Y CA -1.472 56.391 58.100 -0.395 0.000 1.057 164 Y CB 1.062 39.360 38.460 -0.271 0.000 1.322 164 Y HN 1.373 nan 8.280 nan 0.000 0.457 165 A N 2.355 125.256 122.820 0.136 0.000 2.343 165 A HA 0.737 5.057 4.320 0.000 0.000 0.316 165 A C -2.060 175.350 177.584 -0.290 0.000 1.104 165 A CA -0.727 51.274 52.037 -0.061 0.000 0.768 165 A CB 1.412 20.361 19.000 -0.086 0.000 1.213 165 A HN 0.942 nan 8.150 nan 0.000 0.456 166 L N 2.269 123.326 121.223 -0.278 0.000 2.307 166 L HA 0.646 4.986 4.340 0.000 0.000 0.284 166 L C -1.518 175.094 176.870 -0.430 0.000 1.023 166 L CA -0.362 54.272 54.840 -0.345 0.000 0.810 166 L CB 0.760 42.700 42.059 -0.197 0.000 1.231 166 L HN 0.570 nan 8.230 nan 0.000 0.423 167 Y N 5.205 125.525 120.300 0.032 0.000 2.907 167 Y HA 0.637 5.187 4.550 -0.000 0.000 0.332 167 Y C 0.860 176.764 175.900 0.007 0.000 1.211 167 Y CA -0.287 57.829 58.100 0.026 0.000 1.387 167 Y CB 0.410 38.885 38.460 0.024 0.000 1.396 167 Y HN 0.726 nan 8.280 nan 0.000 0.519 168 G N -0.003 108.839 108.800 0.071 0.000 3.008 168 G HA2 0.235 4.195 3.960 0.000 0.000 0.181 168 G HA3 0.235 4.195 3.960 0.000 0.000 0.181 168 G C 0.707 175.634 174.900 0.045 0.000 1.309 168 G CA -0.318 44.808 45.100 0.043 0.000 1.009 168 G HN 0.335 nan 8.290 nan 0.000 0.584 169 S N -1.077 114.640 115.700 0.028 0.000 2.537 169 S HA 0.377 4.847 4.470 0.000 0.000 0.240 169 S C 0.774 175.387 174.600 0.021 0.000 0.981 169 S CA 0.914 59.128 58.200 0.023 0.000 0.948 169 S CB -0.401 62.808 63.200 0.016 0.000 0.759 169 S HN 1.481 nan 8.310 nan 0.000 0.531 170 A N -0.066 122.769 122.820 0.025 0.000 2.609 170 A HA 0.679 4.999 4.320 0.000 0.000 0.291 170 A C -0.720 176.881 177.584 0.029 0.000 1.096 170 A CA -0.768 51.280 52.037 0.018 0.000 0.684 170 A CB 0.977 19.984 19.000 0.010 0.000 1.282 170 A HN 0.091 nan 8.150 nan 0.000 0.412 171 T N 1.771 116.343 114.554 0.030 0.000 2.893 171 T HA 0.499 4.849 4.350 0.000 0.000 0.324 171 T C -0.466 174.292 174.700 0.098 0.000 1.082 171 T CA 0.112 62.254 62.100 0.069 0.000 0.983 171 T CB 0.052 69.001 68.868 0.134 0.000 1.005 171 T HN 0.614 nan 8.240 nan 0.000 0.475 172 M N 4.890 124.530 119.600 0.066 0.000 2.268 172 M HA 0.623 5.103 4.480 0.000 0.000 0.344 172 M C -1.386 174.976 176.300 0.102 0.000 1.106 172 M CA -0.861 54.498 55.300 0.099 0.000 1.010 172 M CB 0.997 33.568 32.600 -0.048 0.000 1.649 172 M HN 0.544 nan 8.290 nan 0.000 0.443 173 L N 5.976 127.328 121.223 0.216 0.000 2.296 173 L HA 0.740 5.080 4.340 0.000 0.000 0.286 173 L C -1.572 175.302 176.870 0.006 0.000 1.023 173 L CA -0.710 54.126 54.840 -0.008 0.000 0.812 173 L CB 1.373 43.219 42.059 -0.354 0.000 1.223 173 L HN 0.603 nan 8.230 nan 0.000 0.421 174 V N 6.222 125.952 119.914 -0.307 0.000 2.384 174 V HA 0.421 4.541 4.120 0.000 0.000 0.287 174 V C -0.453 175.466 176.094 -0.291 0.000 1.020 174 V CA -0.498 61.582 62.300 -0.367 0.000 0.850 174 V CB 1.633 32.949 31.823 -0.845 0.000 0.987 174 V HN 0.606 nan 8.190 nan 0.000 0.436 175 L N 5.373 126.610 121.223 0.024 0.000 2.376 175 L HA 0.911 5.251 4.340 0.000 0.000 0.275 175 L C -0.079 176.857 176.870 0.109 0.000 0.987 175 L CA -0.144 54.750 54.840 0.090 0.000 0.828 175 L CB 1.581 43.766 42.059 0.211 0.000 1.249 175 L HN 0.672 nan 8.230 nan 0.000 0.409 176 A N 6.692 129.564 122.820 0.086 0.000 2.285 176 A HA 0.790 5.110 4.320 0.000 0.000 0.310 176 A C -0.518 177.218 177.584 0.252 0.000 1.266 176 A CA -0.543 51.574 52.037 0.133 0.000 0.832 176 A CB 0.574 19.632 19.000 0.097 0.000 1.163 176 A HN 0.804 nan 8.150 nan 0.000 0.499 177 M N 1.604 121.336 119.600 0.220 0.000 2.872 177 M HA 0.271 4.751 4.480 0.000 0.000 0.290 177 M C 1.517 177.929 176.300 0.187 0.000 1.180 177 M CA -0.605 54.842 55.300 0.245 0.000 0.839 177 M CB 1.609 34.319 32.600 0.184 0.000 1.667 177 M HN 0.484 nan 8.290 nan 0.000 0.512 178 V N 1.341 121.365 119.914 0.182 0.000 2.613 178 V HA -0.315 3.805 4.120 0.000 0.000 0.259 178 V C 1.237 177.361 176.094 0.049 0.000 1.099 178 V CA 2.629 64.994 62.300 0.109 0.000 1.115 178 V CB -0.718 31.176 31.823 0.119 0.000 0.686 178 V HN 0.828 nan 8.190 nan 0.000 0.481 179 N N 0.003 118.742 118.700 0.065 0.000 2.336 179 N HA 0.365 5.105 4.740 0.000 0.000 0.177 179 N C 0.616 176.148 175.510 0.037 0.000 1.018 179 N CA 1.109 54.189 53.050 0.051 0.000 0.878 179 N CB 0.378 38.909 38.487 0.073 0.000 0.997 179 N HN 0.733 nan 8.380 nan 0.000 0.433 180 G N -1.461 107.366 108.800 0.045 0.000 2.351 180 G HA2 0.255 4.215 3.960 0.000 0.000 0.279 180 G HA3 0.255 4.215 3.960 0.000 0.000 0.279 180 G C -1.907 173.013 174.900 0.033 0.000 1.297 180 G CA -0.692 44.417 45.100 0.015 0.000 0.886 180 G HN -0.075 nan 8.290 nan 0.000 0.493 181 V N 0.486 120.400 119.914 -0.001 0.000 2.483 181 V HA 0.692 4.812 4.120 0.000 0.000 0.295 181 V C -0.406 175.640 176.094 -0.080 0.000 1.035 181 V CA -0.917 61.372 62.300 -0.018 0.000 0.896 181 V CB 1.576 33.377 31.823 -0.037 0.000 0.986 181 V HN 0.648 nan 8.190 nan 0.000 0.447 182 N N 1.641 120.256 118.700 -0.141 0.000 2.352 182 N HA 0.566 5.306 4.740 0.000 0.000 0.291 182 N C -1.023 174.153 175.510 -0.558 0.000 1.040 182 N CA -0.344 52.444 53.050 -0.436 0.000 0.864 182 N CB 1.618 39.650 38.487 -0.758 0.000 1.440 182 N HN 0.710 nan 8.380 nan 0.000 0.483 183 C N 1.872 120.851 119.300 -0.534 0.000 2.405 183 C HA 0.597 5.057 4.460 0.000 0.000 0.365 183 C C -0.501 174.116 174.990 -0.622 0.000 1.233 183 C CA -0.499 58.308 59.018 -0.351 0.000 2.230 183 C CB -0.976 26.690 27.740 -0.123 0.000 2.443 183 C HN 0.571 nan 8.230 nan 0.000 0.556 184 F N 1.814 121.743 119.950 -0.035 0.000 2.576 184 F HA 0.685 5.212 4.527 -0.000 0.000 0.313 184 F C -0.002 175.900 175.800 0.170 0.000 1.078 184 F CA -0.774 57.263 58.000 0.062 0.000 0.921 184 F CB 1.329 40.397 39.000 0.112 0.000 1.232 184 F HN 0.407 nan 8.300 nan 0.000 0.459 185 M N 3.084 122.864 119.600 0.299 0.000 2.457 185 M HA 0.550 5.030 4.480 0.000 0.000 0.300 185 M C -1.950 174.309 176.300 -0.069 0.000 1.141 185 M CA -1.198 54.178 55.300 0.127 0.000 0.901 185 M CB 2.001 34.626 32.600 0.041 0.000 1.687 185 M HN 0.606 nan 8.290 nan 0.000 0.449 186 L N 4.120 125.162 121.223 -0.301 0.000 2.369 186 L HA 0.283 4.623 4.340 0.000 0.000 0.279 186 L C -0.622 176.097 176.870 -0.252 0.000 1.108 186 L CA 0.635 55.143 54.840 -0.553 0.000 0.852 186 L CB 0.348 42.032 42.059 -0.625 0.000 1.169 186 L HN 0.595 nan 8.230 nan 0.000 0.452 187 D N 7.400 127.676 120.400 -0.206 0.000 2.441 187 D HA 0.237 4.877 4.640 0.000 0.000 0.221 187 D C -1.875 174.355 176.300 -0.117 0.000 1.156 187 D CA -1.934 51.999 54.000 -0.112 0.000 0.896 187 D CB 1.610 42.368 40.800 -0.069 0.000 1.028 187 D HN 0.379 nan 8.370 nan 0.000 0.509 188 P HA -0.129 nan 4.420 nan 0.000 0.220 188 P C 0.883 178.148 177.300 -0.058 0.000 1.144 188 P CA 0.999 64.050 63.100 -0.081 0.000 0.800 188 P CB 0.354 32.018 31.700 -0.059 0.000 0.772 189 A N 0.543 123.334 122.820 -0.048 0.000 1.826 189 A HA -0.121 4.199 4.320 0.000 0.000 0.214 189 A C 2.030 179.594 177.584 -0.033 0.000 1.212 189 A CA 1.607 53.624 52.037 -0.034 0.000 0.605 189 A CB -1.554 17.430 19.000 -0.026 0.000 0.861 189 A HN 0.282 nan 8.150 nan 0.000 0.447 190 I N -2.822 117.727 120.570 -0.034 0.000 3.291 190 I HA 0.314 4.484 4.170 0.000 0.000 0.279 190 I C 1.261 177.356 176.117 -0.036 0.000 1.294 190 I CA 0.633 61.917 61.300 -0.027 0.000 1.428 190 I CB -0.887 37.103 38.000 -0.016 0.000 1.070 190 I HN 0.450 nan 8.210 nan 0.000 0.478 191 G N 1.835 110.597 108.800 -0.063 0.000 2.273 191 G HA2 -0.225 3.735 3.960 0.000 0.000 0.280 191 G HA3 -0.225 3.735 3.960 0.000 0.000 0.280 191 G C -0.226 174.623 174.900 -0.084 0.000 1.047 191 G CA 0.218 45.269 45.100 -0.082 0.000 0.869 191 G HN 0.614 nan 8.290 nan 0.000 0.502 192 E N -1.192 118.947 120.200 -0.102 0.000 2.288 192 E HA 0.530 4.880 4.350 0.000 0.000 0.268 192 E C -0.548 175.982 176.600 -0.116 0.000 0.885 192 E CA -0.995 55.382 56.400 -0.039 0.000 0.767 192 E CB 1.246 30.960 29.700 0.024 0.000 1.220 192 E HN 0.072 nan 8.360 nan 0.000 0.427 193 F N 2.080 122.039 119.950 0.015 0.000 2.445 193 F HA 0.175 4.702 4.527 0.000 0.000 0.359 193 F C 0.568 176.438 175.800 0.116 0.000 1.101 193 F CA -0.190 57.842 58.000 0.053 0.000 1.177 193 F CB 0.461 39.450 39.000 -0.020 0.000 1.110 193 F HN 0.134 nan 8.300 nan 0.000 0.522 194 I N 4.960 125.660 120.570 0.216 0.000 2.525 194 I HA 0.213 4.383 4.170 0.000 0.000 0.301 194 I C -0.282 175.950 176.117 0.192 0.000 0.992 194 I CA -1.171 60.232 61.300 0.173 0.000 1.162 194 I CB 1.407 39.446 38.000 0.065 0.000 1.332 194 I HN 0.274 nan 8.210 nan 0.000 0.458 195 L N 7.016 128.309 121.223 0.116 0.000 2.410 195 L HA 0.212 4.552 4.340 0.000 0.000 0.273 195 L C 0.589 177.366 176.870 -0.156 0.000 1.152 195 L CA 0.508 55.263 54.840 -0.143 0.000 0.855 195 L CB 0.984 42.931 42.059 -0.187 0.000 1.129 195 L HN 0.525 nan 8.230 nan 0.000 0.463 196 V N 0.836 120.606 119.914 -0.240 0.000 3.485 196 V HA 0.516 4.636 4.120 0.000 0.000 0.280 196 V C 0.003 176.000 176.094 -0.160 0.000 1.495 196 V CA 0.109 62.322 62.300 -0.146 0.000 1.018 196 V CB 0.455 32.231 31.823 -0.078 0.000 0.818 196 V HN 0.817 nan 8.190 nan 0.000 0.436 197 D N 1.004 121.253 120.400 -0.251 0.000 2.890 197 D HA 0.422 5.062 4.640 0.000 0.000 0.233 197 D C -1.060 175.083 176.300 -0.263 0.000 1.306 197 D CA -0.348 53.534 54.000 -0.198 0.000 0.929 197 D CB 2.915 43.626 40.800 -0.147 0.000 1.512 197 D HN 0.277 nan 8.370 nan 0.000 0.568 198 R N 1.643 122.039 120.500 -0.173 0.000 2.540 198 R HA 0.292 4.632 4.340 0.000 0.000 0.287 198 R C 0.067 176.321 176.300 -0.076 0.000 0.980 198 R CA -0.652 55.364 56.100 -0.141 0.000 0.966 198 R CB 0.858 31.129 30.300 -0.048 0.000 1.106 198 R HN 0.477 nan 8.270 nan 0.000 0.480 199 N N 0.787 119.462 118.700 -0.041 0.000 2.666 199 N HA -0.186 4.554 4.740 0.000 0.000 0.274 199 N C -0.930 174.560 175.510 -0.033 0.000 1.043 199 N CA 0.024 53.067 53.050 -0.012 0.000 0.782 199 N CB -0.221 38.276 38.487 0.016 0.000 0.912 199 N HN 0.205 nan 8.380 nan 0.000 0.556 200 V N 1.708 121.591 119.914 -0.052 0.000 2.715 200 V HA 0.195 4.315 4.120 0.000 0.000 0.299 200 V C 0.707 176.779 176.094 -0.037 0.000 1.054 200 V CA 0.341 62.611 62.300 -0.051 0.000 1.077 200 V CB 1.415 33.202 31.823 -0.060 0.000 0.972 200 V HN 0.243 nan 8.190 nan 0.000 0.484 201 K N 4.208 124.587 120.400 -0.036 0.000 2.507 201 K HA 0.506 4.826 4.320 0.000 0.000 0.251 201 K C -0.519 176.061 176.600 -0.033 0.000 0.943 201 K CA -0.652 55.617 56.287 -0.031 0.000 0.794 201 K CB 2.772 35.256 32.500 -0.028 0.000 1.188 201 K HN 0.645 nan 8.250 nan 0.000 0.428 202 I N 1.754 122.307 120.570 -0.027 0.000 3.060 202 I HA -0.006 4.164 4.170 0.000 0.000 0.285 202 I C 0.469 176.566 176.117 -0.034 0.000 1.190 202 I CA 0.039 61.323 61.300 -0.027 0.000 1.363 202 I CB 0.620 38.616 38.000 -0.007 0.000 1.396 202 I HN 0.359 nan 8.210 nan 0.000 0.607 203 K N 4.508 124.880 120.400 -0.048 0.000 2.319 203 K HA 0.041 4.361 4.320 0.000 0.000 0.265 203 K C 0.747 177.329 176.600 -0.030 0.000 1.000 203 K CA -0.506 55.744 56.287 -0.062 0.000 0.943 203 K CB 0.658 33.092 32.500 -0.110 0.000 0.950 203 K HN 0.467 nan 8.250 nan 0.000 0.485 204 K N 1.683 122.067 120.400 -0.026 0.000 2.062 204 K HA -0.056 4.264 4.320 0.000 0.000 0.205 204 K C 0.675 177.285 176.600 0.015 0.000 1.051 204 K CA 1.273 57.557 56.287 -0.004 0.000 0.941 204 K CB 0.125 32.621 32.500 -0.006 0.000 0.719 204 K HN 0.443 nan 8.250 nan 0.000 0.440 205 K N -0.316 120.088 120.400 0.005 0.000 2.385 205 K HA 0.430 4.750 4.320 0.000 0.000 0.248 205 K C -0.379 176.219 176.600 -0.003 0.000 0.955 205 K CA -0.527 55.781 56.287 0.035 0.000 0.816 205 K CB 2.085 34.605 32.500 0.033 0.000 1.250 205 K HN 0.075 nan 8.250 nan 0.000 0.434 206 G N -0.381 108.437 108.800 0.030 0.000 3.251 206 G HA2 0.403 4.363 3.960 0.000 0.000 0.248 206 G HA3 0.403 4.363 3.960 0.000 0.000 0.248 206 G C -0.583 174.133 174.900 -0.307 0.000 1.320 206 G CA -0.536 44.528 45.100 -0.060 0.000 0.982 206 G HN 0.583 nan 8.290 nan 0.000 0.575 207 S N -1.370 114.077 115.700 -0.423 0.000 3.088 207 S HA 0.416 4.886 4.470 0.000 0.000 0.249 207 S C -0.295 174.031 174.600 -0.457 0.000 0.877 207 S CA -0.187 57.462 58.200 -0.918 0.000 1.184 207 S CB -0.225 62.730 63.200 -0.408 0.000 1.170 207 S HN 0.385 nan 8.310 nan 0.000 0.603 208 I N 2.685 123.247 120.570 -0.015 0.000 2.569 208 I HA 0.485 4.655 4.170 0.000 0.000 0.290 208 I C -1.587 174.814 176.117 0.473 0.000 1.088 208 I CA -1.138 60.309 61.300 0.244 0.000 1.047 208 I CB 2.236 40.339 38.000 0.172 0.000 1.237 208 I HN 0.421 nan 8.210 nan 0.000 0.421 209 Y N 4.102 124.620 120.300 0.362 0.000 2.341 209 Y HA 0.745 5.295 4.550 -0.000 0.000 0.338 209 Y C -0.620 175.423 175.900 0.238 0.000 0.965 209 Y CA -1.098 57.187 58.100 0.308 0.000 1.108 209 Y CB 1.673 40.281 38.460 0.248 0.000 1.180 209 Y HN 0.366 nan 8.280 nan 0.000 0.458 210 S N 6.461 122.310 115.700 0.247 0.000 2.498 210 S HA 0.796 5.266 4.470 0.000 0.000 0.317 210 S C -1.156 173.568 174.600 0.208 0.000 1.090 210 S CA -0.584 57.787 58.200 0.284 0.000 1.089 210 S CB 0.180 63.738 63.200 0.597 0.000 0.997 210 S HN 0.834 nan 8.310 nan 0.000 0.470 211 I N 3.974 124.470 120.570 -0.123 0.000 2.800 211 I HA 0.293 4.463 4.170 0.000 0.000 0.294 211 I C -1.454 174.106 176.117 -0.929 0.000 1.538 211 I CA -0.635 60.427 61.300 -0.397 0.000 1.010 211 I CB 1.722 39.636 38.000 -0.142 0.000 1.381 211 I HN 0.562 nan 8.210 nan 0.000 0.462 212 N N 5.613 123.788 118.700 -0.876 0.000 2.605 212 N HA 0.108 4.848 4.740 0.000 0.000 0.258 212 N C 0.331 175.728 175.510 -0.188 0.000 1.156 212 N CA 0.252 52.920 53.050 -0.636 0.000 1.008 212 N CB 0.367 38.715 38.487 -0.232 0.000 1.354 212 N HN 0.558 nan 8.380 nan 0.000 0.509 213 E N 1.178 121.309 120.200 -0.115 0.000 2.533 213 E HA -0.068 4.282 4.350 0.000 0.000 0.201 213 E C 1.355 177.879 176.600 -0.127 0.000 1.097 213 E CA 0.132 56.552 56.400 0.034 0.000 0.887 213 E CB 0.121 29.878 29.700 0.095 0.000 0.855 213 E HN 0.671 nan 8.360 nan 0.000 0.540 214 G N 0.593 109.237 108.800 -0.260 0.000 2.422 214 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 214 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 214 G C 0.873 175.641 174.900 -0.220 0.000 1.140 214 G CA 0.200 45.149 45.100 -0.251 0.000 0.775 214 G HN 0.251 nan 8.290 nan 0.000 0.545 215 Y N 1.490 121.621 120.300 -0.281 0.000 2.519 215 Y HA 0.393 4.943 4.550 0.000 0.000 0.311 215 Y C 2.576 177.776 175.900 -1.166 0.000 1.207 215 Y CA -0.830 56.941 58.100 -0.548 0.000 1.289 215 Y CB -0.945 37.258 38.460 -0.430 0.000 1.059 215 Y HN 0.255 nan 8.280 nan 0.000 0.507 216 A N 0.843 123.216 122.820 -0.745 0.000 1.923 216 A HA -0.400 3.920 4.320 0.000 0.000 0.222 216 A C 2.441 179.750 177.584 -0.458 0.000 1.258 216 A CA 2.559 54.236 52.037 -0.600 0.000 0.670 216 A CB -0.741 18.155 19.000 -0.173 0.000 0.834 216 A HN 0.472 nan 8.150 nan 0.000 0.470 217 K N -0.684 119.541 120.400 -0.291 0.000 2.020 217 K HA -0.221 4.099 4.320 0.000 0.000 0.212 217 K C 1.654 178.163 176.600 -0.153 0.000 1.050 217 K CA 1.988 58.177 56.287 -0.163 0.000 0.929 217 K CB -0.197 32.236 32.500 -0.112 0.000 0.714 217 K HN 0.471 nan 8.250 nan 0.000 0.443 218 E N -0.193 119.882 120.200 -0.208 0.000 2.511 218 E HA 0.002 4.352 4.350 0.000 0.000 0.196 218 E C -0.495 176.114 176.600 0.015 0.000 1.066 218 E CA 0.044 56.377 56.400 -0.112 0.000 0.871 218 E CB 0.000 29.626 29.700 -0.124 0.000 0.863 218 E HN 0.115 nan 8.360 nan 0.000 0.520 219 F N 2.384 122.315 119.950 -0.033 0.000 2.484 219 F HA 0.025 4.552 4.527 0.000 0.000 0.360 219 F C 1.124 176.880 175.800 -0.073 0.000 1.101 219 F CA -1.744 56.227 58.000 -0.049 0.000 1.251 219 F CB 0.149 39.129 39.000 -0.033 0.000 1.132 219 F HN 0.006 nan 8.300 nan 0.000 0.570 220 D N 5.025 125.493 120.400 0.113 0.000 2.414 220 D HA -0.004 4.636 4.640 0.000 0.000 0.242 220 D C -1.880 174.348 176.300 -0.120 0.000 1.129 220 D CA -1.208 52.769 54.000 -0.038 0.000 0.885 220 D CB 1.244 42.000 40.800 -0.073 0.000 1.198 220 D HN 0.252 nan 8.370 nan 0.000 0.437 221 P HA -0.261 nan 4.420 nan 0.000 0.217 221 P C 1.300 178.391 177.300 -0.349 0.000 1.148 221 P CA 1.678 64.601 63.100 -0.296 0.000 0.834 221 P CB 0.081 31.519 31.700 -0.437 0.000 0.783 222 A N 0.370 122.916 122.820 -0.456 0.000 1.877 222 A HA -0.165 4.155 4.320 0.000 0.000 0.216 222 A C 2.360 179.842 177.584 -0.171 0.000 1.186 222 A CA 1.613 53.445 52.037 -0.342 0.000 0.620 222 A CB -1.296 17.020 19.000 -1.140 0.000 0.822 222 A HN 0.047 nan 8.150 nan 0.000 0.443 223 I N 0.155 120.609 120.570 -0.194 0.000 2.113 223 I HA -0.197 3.973 4.170 0.000 0.000 0.238 223 I C 2.601 178.700 176.117 -0.030 0.000 1.070 223 I CA 2.174 63.411 61.300 -0.104 0.000 1.332 223 I CB -2.015 35.823 38.000 -0.269 0.000 1.044 223 I HN 0.277 nan 8.210 nan 0.000 0.402 224 T N 0.422 114.969 114.554 -0.011 0.000 2.653 224 T HA -0.267 4.083 4.350 0.000 0.000 0.268 224 T C 1.844 176.564 174.700 0.032 0.000 1.035 224 T CA 1.796 63.929 62.100 0.055 0.000 1.154 224 T CB -0.302 68.603 68.868 0.062 0.000 0.862 224 T HN 0.403 nan 8.240 nan 0.000 0.441 225 E N -0.400 119.816 120.200 0.026 0.000 2.077 225 E HA -0.167 4.183 4.350 0.000 0.000 0.193 225 E C 2.018 178.633 176.600 0.025 0.000 0.989 225 E CA 0.963 57.385 56.400 0.038 0.000 0.800 225 E CB -0.200 29.556 29.700 0.094 0.000 0.746 225 E HN 0.648 nan 8.360 nan 0.000 0.452 226 Y N 1.233 121.487 120.300 -0.077 0.000 2.128 226 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 226 Y C 2.108 177.870 175.900 -0.230 0.000 1.154 226 Y CA 1.919 59.941 58.100 -0.131 0.000 1.149 226 Y CB -0.218 38.177 38.460 -0.108 0.000 0.976 226 Y HN 0.020 nan 8.280 nan 0.000 0.505 227 I N -0.029 120.468 120.570 -0.121 0.000 2.208 227 I HA -0.363 3.807 4.170 0.000 0.000 0.245 227 I C 2.295 178.247 176.117 -0.275 0.000 1.097 227 I CA 1.378 62.488 61.300 -0.316 0.000 1.363 227 I CB -0.464 37.480 38.000 -0.094 0.000 1.051 227 I HN 0.353 nan 8.210 nan 0.000 0.413 228 Q N 0.431 120.187 119.800 -0.074 0.000 2.167 228 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 228 Q C 2.266 178.281 176.000 0.024 0.000 0.970 228 Q CA 1.269 57.133 55.803 0.103 0.000 0.855 228 Q CB -0.261 28.521 28.738 0.074 0.000 0.911 228 Q HN 0.522 nan 8.270 nan 0.000 0.438 229 R N 0.228 120.618 120.500 -0.183 0.000 2.189 229 R HA -0.034 4.306 4.340 0.000 0.000 0.218 229 R C 2.025 178.077 176.300 -0.412 0.000 1.074 229 R CA 0.668 56.614 56.100 -0.257 0.000 0.991 229 R CB 0.229 30.343 30.300 -0.310 0.000 0.883 229 R HN 0.046 nan 8.270 nan 0.000 0.457 230 K N 0.436 120.463 120.400 -0.621 0.000 2.128 230 K HA 0.005 4.325 4.320 0.000 0.000 0.202 230 K C 1.764 178.141 176.600 -0.372 0.000 1.050 230 K CA 0.940 56.782 56.287 -0.742 0.000 0.966 230 K CB 0.105 31.939 32.500 -1.110 0.000 0.759 230 K HN 0.115 nan 8.250 nan 0.000 0.454 231 K N 0.073 120.252 120.400 -0.369 0.000 2.031 231 K HA 0.001 4.321 4.320 0.000 0.000 0.205 231 K C 0.245 176.484 176.600 -0.602 0.000 1.049 231 K CA 0.971 56.991 56.287 -0.445 0.000 0.939 231 K CB 0.030 32.157 32.500 -0.621 0.000 0.717 231 K HN -0.017 nan 8.250 nan 0.000 0.438 232 F N 2.269 122.168 119.950 -0.084 0.000 2.363 232 F HA 0.255 4.782 4.527 -0.000 0.000 0.366 232 F C -2.308 173.446 175.800 -0.076 0.000 1.083 232 F CA -2.953 55.014 58.000 -0.055 0.000 1.176 232 F CB 0.858 39.828 39.000 -0.050 0.000 1.432 232 F HN -0.137 nan 8.300 nan 0.000 0.482 233 P HA 0.069 nan 4.420 nan 0.000 0.271 233 P C -2.046 175.274 177.300 0.034 0.000 1.233 233 P CA -1.101 62.002 63.100 0.006 0.000 0.764 233 P CB 1.293 33.001 31.700 0.014 0.000 0.825 234 P HA -0.132 nan 4.420 nan 0.000 0.215 234 P C 0.523 177.831 177.300 0.013 0.000 1.157 234 P CA 1.470 64.578 63.100 0.013 0.000 0.863 234 P CB -0.049 31.647 31.700 -0.006 0.000 0.787 235 D N 0.435 120.839 120.400 0.007 0.000 2.982 235 D HA -0.038 4.602 4.640 0.000 0.000 0.238 235 D C -0.251 176.060 176.300 0.019 0.000 1.168 235 D CA -0.407 53.600 54.000 0.011 0.000 0.947 235 D CB -1.642 39.163 40.800 0.009 0.000 1.147 235 D HN 0.118 nan 8.370 nan 0.000 0.450 236 N N 1.339 120.054 118.700 0.024 0.000 2.860 236 N HA -0.190 4.550 4.740 0.000 0.000 0.284 236 N C 0.229 175.757 175.510 0.029 0.000 0.991 236 N CA 0.818 53.885 53.050 0.028 0.000 0.858 236 N CB -0.246 38.256 38.487 0.025 0.000 0.933 236 N HN 0.579 nan 8.380 nan 0.000 0.593 237 S N -0.470 115.251 115.700 0.036 0.000 2.589 237 S HA 0.808 5.278 4.470 0.000 0.000 0.272 237 S C 0.040 174.667 174.600 0.044 0.000 1.096 237 S CA -0.572 57.653 58.200 0.042 0.000 0.985 237 S CB 1.566 64.802 63.200 0.061 0.000 1.278 237 S HN 0.347 nan 8.310 nan 0.000 0.528 238 A N 1.672 124.525 122.820 0.053 0.000 2.325 238 A HA 0.781 5.101 4.320 0.000 0.000 0.333 238 A C -2.664 174.972 177.584 0.087 0.000 1.155 238 A CA -2.152 49.914 52.037 0.048 0.000 0.814 238 A CB 0.019 19.039 19.000 0.033 0.000 1.206 238 A HN 0.687 nan 8.150 nan 0.000 0.482 239 P HA 0.106 nan 4.420 nan 0.000 0.271 239 P C -0.935 176.493 177.300 0.212 0.000 1.216 239 P CA 0.188 63.342 63.100 0.090 0.000 0.776 239 P CB 0.226 31.907 31.700 -0.033 0.000 0.881 240 Y N 1.085 121.412 120.300 0.046 0.000 2.578 240 Y HA 0.239 4.789 4.550 -0.000 0.000 0.339 240 Y C 1.811 177.806 175.900 0.157 0.000 1.231 240 Y CA 0.690 58.873 58.100 0.138 0.000 1.461 240 Y CB -0.090 38.522 38.460 0.254 0.000 1.323 240 Y HN 0.424 nan 8.280 nan 0.000 0.590 241 G N 1.320 110.240 108.800 0.201 0.000 2.353 241 G HA2 0.509 4.469 3.960 0.000 0.000 0.284 241 G HA3 0.509 4.469 3.960 0.000 0.000 0.284 241 G C -0.737 174.147 174.900 -0.026 0.000 1.172 241 G CA -0.332 44.812 45.100 0.074 0.000 0.854 241 G HN 0.843 nan 8.290 nan 0.000 0.485 242 A N 3.076 125.808 122.820 -0.146 0.000 2.327 242 A HA 0.858 5.178 4.320 0.000 0.000 0.283 242 A C 0.359 177.829 177.584 -0.189 0.000 1.127 242 A CA -0.420 51.369 52.037 -0.414 0.000 0.810 242 A CB 0.797 19.581 19.000 -0.360 0.000 1.066 242 A HN 0.589 nan 8.150 nan 0.000 0.492 243 R N -0.366 120.043 120.500 -0.151 0.000 2.764 243 R HA 0.604 4.944 4.340 0.000 0.000 0.270 243 R C -2.220 174.181 176.300 0.168 0.000 1.014 243 R CA -0.656 55.447 56.100 0.004 0.000 0.904 243 R CB 1.585 31.892 30.300 0.013 0.000 1.236 243 R HN 0.879 nan 8.270 nan 0.000 0.466 244 Y N 0.047 120.353 120.300 0.010 0.000 1.916 244 Y HA 0.009 4.559 4.550 -0.000 0.000 0.309 244 Y C -0.023 175.905 175.900 0.047 0.000 1.182 244 Y CA -0.247 57.897 58.100 0.073 0.000 1.772 244 Y CB -0.253 38.259 38.460 0.085 0.000 1.264 244 Y HN 0.294 nan 8.280 nan 0.000 0.373 245 V N 2.988 122.858 119.914 -0.074 0.000 2.548 245 V HA 0.045 4.165 4.120 0.000 0.000 0.249 245 V C 1.691 177.659 176.094 -0.209 0.000 1.055 245 V CA 2.166 64.401 62.300 -0.108 0.000 1.065 245 V CB -0.658 31.099 31.823 -0.110 0.000 0.681 245 V HN 1.491 nan 8.190 nan 0.000 0.462 246 G N 0.714 109.195 108.800 -0.532 0.000 2.171 246 G HA2 -0.208 3.752 3.960 0.000 0.000 0.238 246 G HA3 -0.208 3.752 3.960 0.000 0.000 0.238 246 G C 0.165 174.901 174.900 -0.273 0.000 1.039 246 G CA 0.429 45.212 45.100 -0.528 0.000 0.759 246 G HN 0.891 nan 8.290 nan 0.000 0.501 247 S N -0.840 114.689 115.700 -0.286 0.000 2.619 247 S HA 0.620 5.090 4.470 0.000 0.000 0.280 247 S C 1.209 175.648 174.600 -0.269 0.000 1.150 247 S CA 0.347 58.431 58.200 -0.194 0.000 0.978 247 S CB 1.355 64.470 63.200 -0.141 0.000 1.041 247 S HN 0.464 nan 8.310 nan 0.000 0.485 248 M N 4.240 123.698 119.600 -0.237 0.000 2.080 248 M HA -0.088 4.392 4.480 0.000 0.000 0.260 248 M C 1.456 177.514 176.300 -0.404 0.000 1.068 248 M CA 2.290 57.393 55.300 -0.328 0.000 1.109 248 M CB -0.486 32.001 32.600 -0.190 0.000 1.342 248 M HN 0.756 nan 8.290 nan 0.000 0.405 249 V N 0.814 120.530 119.914 -0.330 0.000 2.252 249 V HA -0.304 3.816 4.120 0.000 0.000 0.249 249 V C 2.665 178.543 176.094 -0.360 0.000 1.056 249 V CA 2.134 64.178 62.300 -0.427 0.000 1.022 249 V CB -2.012 29.616 31.823 -0.324 0.000 0.641 249 V HN 0.634 nan 8.190 nan 0.000 0.445 250 A N 0.303 122.975 122.820 -0.246 0.000 1.883 250 A HA -0.259 4.061 4.320 0.000 0.000 0.217 250 A C 2.019 179.497 177.584 -0.177 0.000 1.186 250 A CA 2.122 54.064 52.037 -0.159 0.000 0.624 250 A CB -0.725 18.199 19.000 -0.128 0.000 0.822 250 A HN 0.580 nan 8.150 nan 0.000 0.444 251 D N -0.339 119.871 120.400 -0.316 0.000 2.144 251 D HA -0.080 4.560 4.640 0.000 0.000 0.200 251 D C 2.091 178.160 176.300 -0.385 0.000 0.978 251 D CA 1.295 55.071 54.000 -0.373 0.000 0.833 251 D CB -0.488 39.933 40.800 -0.631 0.000 0.961 251 D HN 0.226 nan 8.370 nan 0.000 0.470 252 V N 0.826 120.461 119.914 -0.464 0.000 2.261 252 V HA -0.263 3.857 4.120 0.000 0.000 0.246 252 V C 2.371 178.406 176.094 -0.099 0.000 1.047 252 V CA 1.747 63.871 62.300 -0.293 0.000 1.015 252 V CB -0.567 31.053 31.823 -0.339 0.000 0.642 252 V HN 0.198 nan 8.190 nan 0.000 0.446 253 H N 0.457 119.424 119.070 -0.173 0.000 2.319 253 H HA -0.190 4.366 4.556 -0.000 0.000 0.299 253 H C 2.456 177.791 175.328 0.013 0.000 1.092 253 H CA 2.383 58.429 56.048 -0.004 0.000 1.302 253 H CB -0.171 29.602 29.762 0.019 0.000 1.373 253 H HN 0.223 nan 8.280 nan 0.000 0.497 254 R N -0.504 119.967 120.500 -0.048 0.000 2.096 254 R HA -0.123 4.217 4.340 0.000 0.000 0.235 254 R C 1.735 178.035 176.300 0.000 0.000 1.127 254 R CA 1.848 57.922 56.100 -0.045 0.000 0.968 254 R CB -0.313 29.974 30.300 -0.022 0.000 0.861 254 R HN 0.359 nan 8.270 nan 0.000 0.440 255 T N 1.861 116.419 114.554 0.006 0.000 2.737 255 T HA -0.135 4.215 4.350 0.000 0.000 0.265 255 T C 1.710 176.429 174.700 0.031 0.000 1.038 255 T CA 1.184 63.322 62.100 0.063 0.000 1.144 255 T CB -0.234 68.688 68.868 0.090 0.000 0.866 255 T HN 0.166 nan 8.240 nan 0.000 0.434 256 L N 2.107 123.318 121.223 -0.020 0.000 2.012 256 L HA -0.085 4.255 4.340 0.000 0.000 0.210 256 L C 2.545 179.375 176.870 -0.067 0.000 1.073 256 L CA 1.781 56.602 54.840 -0.030 0.000 0.748 256 L CB -0.754 41.300 42.059 -0.008 0.000 0.891 256 L HN 0.286 nan 8.230 nan 0.000 0.431 257 V N -3.216 116.618 119.914 -0.132 0.000 2.331 257 V HA -0.172 3.948 4.120 0.000 0.000 0.242 257 V C 2.235 178.331 176.094 0.003 0.000 1.034 257 V CA 1.312 63.557 62.300 -0.092 0.000 1.027 257 V CB -1.394 30.333 31.823 -0.160 0.000 0.667 257 V HN 0.434 nan 8.190 nan 0.000 0.457 258 Y N 2.526 122.775 120.300 -0.085 0.000 2.490 258 Y HA 0.496 5.046 4.550 0.000 0.000 0.281 258 Y C 1.415 177.295 175.900 -0.033 0.000 1.174 258 Y CA 0.420 58.488 58.100 -0.053 0.000 1.295 258 Y CB -0.265 38.167 38.460 -0.046 0.000 1.062 258 Y HN 0.758 nan 8.280 nan 0.000 0.522 259 G N -0.019 108.800 108.800 0.031 0.000 2.632 259 G HA2 0.252 4.212 3.960 0.000 0.000 0.224 259 G HA3 0.252 4.212 3.960 0.000 0.000 0.224 259 G C 0.086 175.055 174.900 0.116 0.000 1.341 259 G CA -0.379 44.733 45.100 0.020 0.000 0.880 259 G HN 1.317 nan 8.290 nan 0.000 0.566 260 G N -1.818 107.062 108.800 0.133 0.000 2.555 260 G HA2 0.422 4.382 3.960 0.000 0.000 0.686 260 G HA3 0.422 4.382 3.960 0.000 0.000 0.686 260 G C -0.576 174.475 174.900 0.251 0.000 1.275 260 G CA 0.153 45.384 45.100 0.219 0.000 0.871 260 G HN 2.151 nan 8.290 nan 0.000 0.603 261 I N 0.020 120.788 120.570 0.329 0.000 2.465 261 I HA 0.803 4.973 4.170 0.000 0.000 0.291 261 I C -0.947 175.373 176.117 0.338 0.000 1.014 261 I CA -1.359 60.120 61.300 0.299 0.000 1.093 261 I CB 1.252 39.434 38.000 0.303 0.000 1.267 261 I HN 0.661 nan 8.210 nan 0.000 0.431 262 F N 8.666 128.705 119.950 0.148 0.000 2.482 262 F HA 0.688 5.215 4.527 -0.000 0.000 0.331 262 F C -1.303 174.575 175.800 0.131 0.000 1.115 262 F CA -0.787 57.311 58.000 0.162 0.000 0.955 262 F CB 1.597 40.680 39.000 0.139 0.000 1.136 262 F HN 0.304 nan 8.300 nan 0.000 0.452 263 M N 7.393 126.548 119.600 -0.743 0.000 2.204 263 M HA 0.265 4.745 4.480 0.000 0.000 0.293 263 M C -1.883 174.074 176.300 -0.572 0.000 0.994 263 M CA -0.541 54.435 55.300 -0.540 0.000 0.925 263 M CB 2.212 34.610 32.600 -0.336 0.000 1.577 263 M HN 0.632 nan 8.290 nan 0.000 0.439 264 Y N 5.429 125.471 120.300 -0.429 0.000 2.787 264 Y HA 0.451 5.001 4.550 -0.000 0.000 0.352 264 Y C -2.552 173.296 175.900 -0.086 0.000 1.027 264 Y CA -1.749 56.250 58.100 -0.168 0.000 1.219 264 Y CB 0.922 39.387 38.460 0.007 0.000 1.110 264 Y HN 0.368 nan 8.280 nan 0.000 0.614 265 P HA 0.347 nan 4.420 nan 0.000 0.279 265 P C -0.735 176.492 177.300 -0.122 0.000 1.282 265 P CA -0.340 62.665 63.100 -0.158 0.000 0.788 265 P CB 1.307 32.891 31.700 -0.194 0.000 1.139 266 A N 0.939 123.751 122.820 -0.013 0.000 2.279 266 A HA 0.554 4.874 4.320 0.000 0.000 0.303 266 A C 0.391 177.989 177.584 0.024 0.000 1.108 266 A CA -0.359 51.689 52.037 0.019 0.000 0.830 266 A CB -0.113 18.916 19.000 0.048 0.000 1.106 266 A HN 0.792 nan 8.150 nan 0.000 0.493 267 N N -0.113 118.591 118.700 0.006 0.000 3.455 267 N HA 0.342 5.082 4.740 0.000 0.000 0.358 267 N C 0.199 175.699 175.510 -0.018 0.000 1.580 267 N CA -0.480 52.577 53.050 0.011 0.000 0.692 267 N CB 0.399 38.850 38.487 -0.061 0.000 1.978 267 N HN 0.348 nan 8.380 nan 0.000 0.651 268 K N -0.231 120.146 120.400 -0.039 0.000 2.242 268 K HA 0.249 4.569 4.320 0.000 0.000 0.200 268 K C 1.199 177.777 176.600 -0.037 0.000 1.050 268 K CA 0.983 57.254 56.287 -0.028 0.000 0.981 268 K CB -0.072 32.413 32.500 -0.025 0.000 0.795 268 K HN 0.313 nan 8.250 nan 0.000 0.477 269 K N 0.477 120.832 120.400 -0.074 0.000 2.063 269 K HA 0.011 4.331 4.320 0.000 0.000 0.208 269 K C 0.194 176.768 176.600 -0.043 0.000 1.048 269 K CA 1.027 57.270 56.287 -0.074 0.000 0.928 269 K CB -0.288 32.129 32.500 -0.139 0.000 0.713 269 K HN 0.026 nan 8.250 nan 0.000 0.442 270 S N 1.687 117.362 115.700 -0.041 0.000 2.130 270 S HA 0.173 4.643 4.470 0.000 0.000 0.165 270 S C -1.896 172.720 174.600 0.027 0.000 1.677 270 S CA -1.082 57.132 58.200 0.023 0.000 1.227 270 S CB 1.664 64.916 63.200 0.087 0.000 1.115 270 S HN 0.024 nan 8.310 nan 0.000 0.452 271 P HA -0.169 nan 4.420 nan 0.000 0.217 271 P C 0.569 177.889 177.300 0.034 0.000 1.148 271 P CA 1.239 64.350 63.100 0.020 0.000 0.828 271 P CB 0.315 32.023 31.700 0.014 0.000 0.783 272 K N -0.176 120.251 120.400 0.044 0.000 2.699 272 K HA 0.360 4.680 4.320 0.000 0.000 0.210 272 K C 0.395 177.039 176.600 0.073 0.000 1.076 272 K CA 0.203 56.519 56.287 0.048 0.000 1.109 272 K CB 0.062 32.585 32.500 0.037 0.000 0.862 272 K HN 0.168 nan 8.250 nan 0.000 0.470 273 G N 1.295 110.156 108.800 0.102 0.000 2.760 273 G HA2 -0.281 3.679 3.960 0.000 0.000 0.246 273 G HA3 -0.281 3.679 3.960 0.000 0.000 0.246 273 G C -0.095 174.926 174.900 0.202 0.000 1.359 273 G CA 0.009 45.225 45.100 0.193 0.000 0.861 273 G HN 0.280 nan 8.290 nan 0.000 0.541 274 K N -1.196 119.356 120.400 0.253 0.000 2.387 274 K HA 0.319 4.639 4.320 0.000 0.000 0.197 274 K C 0.726 177.330 176.600 0.006 0.000 1.127 274 K CA -0.081 56.256 56.287 0.083 0.000 0.950 274 K CB -0.013 32.468 32.500 -0.032 0.000 1.017 274 K HN 0.410 nan 8.250 nan 0.000 0.519 275 L N 4.398 125.617 121.223 -0.006 0.000 2.361 275 L HA 0.244 4.584 4.340 0.000 0.000 0.278 275 L C -0.105 176.779 176.870 0.022 0.000 1.113 275 L CA -0.517 54.328 54.840 0.008 0.000 0.849 275 L CB 0.644 42.715 42.059 0.020 0.000 1.155 275 L HN 0.018 nan 8.230 nan 0.000 0.452 276 R N 2.876 123.391 120.500 0.025 0.000 2.537 276 R HA 0.066 4.406 4.340 0.000 0.000 0.280 276 R C 0.960 177.147 176.300 -0.188 0.000 1.058 276 R CA -0.535 55.521 56.100 -0.074 0.000 1.057 276 R CB 0.273 30.529 30.300 -0.074 0.000 0.973 276 R HN 0.570 nan 8.270 nan 0.000 0.438 277 L N 3.348 124.455 121.223 -0.195 0.000 1.961 277 L HA -0.179 4.161 4.340 0.000 0.000 0.210 277 L C 2.064 178.786 176.870 -0.246 0.000 1.072 277 L CA 1.602 56.346 54.840 -0.159 0.000 0.749 277 L CB -0.621 41.372 42.059 -0.111 0.000 0.889 277 L HN 0.614 nan 8.230 nan 0.000 0.432 278 L N -0.450 120.537 121.223 -0.394 0.000 2.058 278 L HA -0.295 4.045 4.340 0.000 0.000 0.226 278 L C 2.046 178.711 176.870 -0.342 0.000 1.089 278 L CA 2.782 57.372 54.840 -0.417 0.000 0.799 278 L CB -0.992 40.689 42.059 -0.630 0.000 0.900 278 L HN 0.735 nan 8.230 nan 0.000 0.442 279 Y N -3.845 116.454 120.300 -0.003 0.000 2.675 279 Y HA 0.428 4.978 4.550 -0.000 0.000 0.248 279 Y C 1.375 177.282 175.900 0.013 0.000 1.161 279 Y CA -0.895 57.208 58.100 0.006 0.000 1.203 279 Y CB -0.447 38.009 38.460 -0.007 0.000 1.262 279 Y HN 0.144 nan 8.280 nan 0.000 0.544 280 E N -0.105 120.124 120.200 0.049 0.000 2.907 280 E HA 0.061 4.411 4.350 0.000 0.000 0.197 280 E C 1.409 178.026 176.600 0.027 0.000 1.150 280 E CA 0.675 57.126 56.400 0.086 0.000 1.134 280 E CB -0.345 29.417 29.700 0.104 0.000 2.214 280 E HN 0.224 nan 8.360 nan 0.000 0.541 281 C N 1.862 121.168 119.300 0.011 0.000 2.385 281 C HA -0.174 4.286 4.460 0.000 0.000 0.275 281 C C 2.439 177.449 174.990 0.032 0.000 1.207 281 C CA 1.366 60.402 59.018 0.031 0.000 1.760 281 C CB -1.506 26.247 27.740 0.021 0.000 2.051 281 C HN 0.481 nan 8.230 nan 0.000 0.467 282 N N 0.958 119.662 118.700 0.006 0.000 2.051 282 N HA -0.090 4.650 4.740 0.000 0.000 0.192 282 N C -0.904 174.630 175.510 0.039 0.000 1.049 282 N CA 1.295 54.361 53.050 0.026 0.000 0.845 282 N CB -0.794 37.702 38.487 0.014 0.000 1.031 282 N HN 0.351 nan 8.380 nan 0.000 0.425 283 P HA -0.189 nan 4.420 nan 0.000 0.216 283 P C 1.230 178.573 177.300 0.070 0.000 1.154 283 P CA 1.287 64.380 63.100 -0.012 0.000 0.865 283 P CB 0.099 31.771 31.700 -0.046 0.000 0.789 284 M N -1.014 118.626 119.600 0.066 0.000 2.059 284 M HA -0.105 4.375 4.480 0.000 0.000 0.259 284 M C 2.194 178.562 176.300 0.113 0.000 1.072 284 M CA 2.086 57.438 55.300 0.086 0.000 1.117 284 M CB -2.063 30.555 32.600 0.030 0.000 1.320 284 M HN -0.114 nan 8.290 nan 0.000 0.408 285 A N -1.124 121.758 122.820 0.103 0.000 1.948 285 A HA -0.251 4.069 4.320 0.000 0.000 0.220 285 A C 2.176 179.838 177.584 0.129 0.000 1.177 285 A CA 1.772 53.870 52.037 0.102 0.000 0.636 285 A CB -1.192 17.861 19.000 0.089 0.000 0.815 285 A HN 0.554 nan 8.150 nan 0.000 0.449 286 Y N 0.148 120.457 120.300 0.016 0.000 2.133 286 Y HA -0.142 4.408 4.550 -0.000 0.000 0.287 286 Y C 2.447 178.355 175.900 0.013 0.000 1.134 286 Y CA 1.858 59.964 58.100 0.009 0.000 1.133 286 Y CB -0.399 38.054 38.460 -0.011 0.000 0.987 286 Y HN 0.061 nan 8.280 nan 0.000 0.502 287 V N 0.294 120.324 119.914 0.194 0.000 2.252 287 V HA -0.428 3.692 4.120 0.000 0.000 0.249 287 V C 2.496 178.607 176.094 0.029 0.000 1.056 287 V CA 2.209 64.569 62.300 0.100 0.000 1.022 287 V CB -0.724 31.191 31.823 0.154 0.000 0.641 287 V HN 0.457 nan 8.190 nan 0.000 0.445 288 M N -0.520 119.115 119.600 0.059 0.000 2.163 288 M HA -0.234 4.246 4.480 0.000 0.000 0.258 288 M C 2.245 178.537 176.300 -0.014 0.000 1.071 288 M CA 1.941 57.262 55.300 0.036 0.000 1.093 288 M CB -1.341 31.293 32.600 0.057 0.000 1.285 288 M HN 0.452 nan 8.290 nan 0.000 0.420 289 E N -0.638 119.538 120.200 -0.040 0.000 2.085 289 E HA -0.204 4.146 4.350 0.000 0.000 0.194 289 E C 1.925 178.451 176.600 -0.124 0.000 0.994 289 E CA 0.866 57.220 56.400 -0.076 0.000 0.801 289 E CB -0.111 29.545 29.700 -0.074 0.000 0.743 289 E HN 0.352 nan 8.360 nan 0.000 0.453 290 K N 0.044 120.319 120.400 -0.207 0.000 2.360 290 K HA -0.054 4.266 4.320 0.000 0.000 0.201 290 K C 1.355 177.895 176.600 -0.100 0.000 1.046 290 K CA 0.635 56.803 56.287 -0.200 0.000 0.945 290 K CB 0.141 32.474 32.500 -0.280 0.000 0.750 290 K HN 0.028 nan 8.250 nan 0.000 0.464 291 A N 0.004 122.783 122.820 -0.069 0.000 2.507 291 A HA 0.372 4.692 4.320 0.000 0.000 0.270 291 A C 0.901 178.467 177.584 -0.030 0.000 1.318 291 A CA 0.448 52.462 52.037 -0.039 0.000 0.924 291 A CB -0.082 18.905 19.000 -0.022 0.000 1.061 291 A HN 0.265 nan 8.150 nan 0.000 0.516 292 G N -1.197 107.582 108.800 -0.035 0.000 2.198 292 G HA2 0.072 4.032 3.960 0.000 0.000 0.257 292 G HA3 0.072 4.032 3.960 0.000 0.000 0.257 292 G C 0.428 175.321 174.900 -0.010 0.000 1.042 292 G CA 0.214 45.300 45.100 -0.023 0.000 0.791 292 G HN 1.543 nan 8.290 nan 0.000 0.502 293 G N -0.747 108.048 108.800 -0.008 0.000 2.590 293 G HA2 0.701 4.661 3.960 0.000 0.000 0.310 293 G HA3 0.701 4.661 3.960 0.000 0.000 0.310 293 G C -0.012 174.894 174.900 0.009 0.000 1.347 293 G CA -0.940 44.166 45.100 0.010 0.000 0.963 293 G HN 0.492 nan 8.290 nan 0.000 0.494 294 L N 0.906 122.136 121.223 0.013 0.000 2.466 294 L HA 0.618 4.958 4.340 0.000 0.000 0.257 294 L C 0.728 177.607 176.870 0.014 0.000 1.189 294 L CA -0.187 54.657 54.840 0.006 0.000 0.813 294 L CB 1.399 43.456 42.059 -0.002 0.000 1.118 294 L HN 0.636 nan 8.230 nan 0.000 0.471 295 A N 1.009 123.833 122.820 0.007 0.000 2.466 295 A HA 0.628 4.948 4.320 0.000 0.000 0.284 295 A C -0.660 176.918 177.584 -0.010 0.000 1.049 295 A CA -0.350 51.695 52.037 0.013 0.000 0.760 295 A CB 1.733 20.757 19.000 0.040 0.000 1.274 295 A HN 0.546 nan 8.150 nan 0.000 0.412 296 T N -0.084 114.445 114.554 -0.041 0.000 2.841 296 T HA 0.598 4.948 4.350 0.000 0.000 0.296 296 T C 1.264 175.904 174.700 -0.099 0.000 1.166 296 T CA 0.558 62.614 62.100 -0.074 0.000 1.007 296 T CB 1.575 70.374 68.868 -0.114 0.000 1.253 296 T HN 1.307 nan 8.240 nan 0.000 0.511 297 T N -0.967 113.522 114.554 -0.107 0.000 3.054 297 T HA 0.427 4.777 4.350 0.000 0.000 0.259 297 T C 1.496 176.064 174.700 -0.221 0.000 1.092 297 T CA 1.388 63.423 62.100 -0.108 0.000 1.121 297 T CB 0.010 68.841 68.868 -0.061 0.000 0.912 297 T HN 1.350 nan 8.240 nan 0.000 0.489 298 G N 1.205 109.810 108.800 -0.324 0.000 3.033 298 G HA2 -0.156 3.804 3.960 0.000 0.000 0.196 298 G HA3 -0.156 3.804 3.960 0.000 0.000 0.196 298 G C 1.006 175.690 174.900 -0.360 0.000 1.078 298 G CA 0.166 44.865 45.100 -0.668 0.000 0.805 298 G HN 0.482 nan 8.290 nan 0.000 0.472 299 K N 0.495 120.805 120.400 -0.150 0.000 2.157 299 K HA 0.263 4.583 4.320 0.000 0.000 0.207 299 K C 0.929 177.499 176.600 -0.051 0.000 1.030 299 K CA 0.966 57.223 56.287 -0.051 0.000 0.965 299 K CB 0.022 32.520 32.500 -0.003 0.000 0.877 299 K HN 0.519 nan 8.250 nan 0.000 0.460 300 E N 1.356 121.528 120.200 -0.047 0.000 2.235 300 E HA 0.453 4.803 4.350 0.000 0.000 0.265 300 E C -1.047 175.531 176.600 -0.037 0.000 0.940 300 E CA -0.833 55.549 56.400 -0.031 0.000 0.819 300 E CB 1.566 31.257 29.700 -0.014 0.000 1.206 300 E HN 0.083 nan 8.360 nan 0.000 0.409 301 A N 1.609 124.416 122.820 -0.022 0.000 2.498 301 A HA 0.188 4.508 4.320 0.000 0.000 0.239 301 A C 1.224 178.808 177.584 -0.000 0.000 1.068 301 A CA -0.285 51.744 52.037 -0.013 0.000 0.766 301 A CB 0.327 19.328 19.000 0.001 0.000 1.003 301 A HN 0.488 nan 8.150 nan 0.000 0.497 302 V N 2.694 122.611 119.914 0.006 0.000 2.626 302 V HA -0.198 3.922 4.120 0.000 0.000 0.252 302 V C 2.012 178.128 176.094 0.037 0.000 1.067 302 V CA 1.709 64.020 62.300 0.018 0.000 1.081 302 V CB -0.794 31.044 31.823 0.026 0.000 0.686 302 V HN 0.777 nan 8.190 nan 0.000 0.468 303 L N -0.346 120.909 121.223 0.053 0.000 2.610 303 L HA 0.022 4.362 4.340 0.000 0.000 0.232 303 L C 1.315 178.227 176.870 0.070 0.000 1.149 303 L CA 0.784 55.674 54.840 0.083 0.000 0.872 303 L CB -0.265 41.861 42.059 0.112 0.000 0.992 303 L HN 0.370 nan 8.230 nan 0.000 0.447 304 D N -0.414 120.011 120.400 0.043 0.000 2.469 304 D HA 0.243 4.883 4.640 0.000 0.000 0.213 304 D C 0.771 177.082 176.300 0.018 0.000 1.135 304 D CA 0.022 54.041 54.000 0.032 0.000 0.834 304 D CB 1.004 41.818 40.800 0.024 0.000 1.009 304 D HN 0.182 nan 8.370 nan 0.000 0.507 305 I N 1.836 122.414 120.570 0.014 0.000 2.618 305 I HA -0.038 4.132 4.170 0.000 0.000 0.284 305 I C 0.467 176.583 176.117 -0.002 0.000 1.146 305 I CA -0.148 61.154 61.300 0.003 0.000 1.425 305 I CB 1.007 39.007 38.000 -0.001 0.000 1.383 305 I HN -0.362 nan 8.210 nan 0.000 0.562 306 V N 8.592 128.501 119.914 -0.009 0.000 2.427 306 V HA 0.145 4.265 4.120 0.000 0.000 0.268 306 V C -2.015 174.062 176.094 -0.028 0.000 1.046 306 V CA -1.422 60.865 62.300 -0.021 0.000 0.970 306 V CB 0.327 32.137 31.823 -0.021 0.000 1.001 306 V HN 0.613 nan 8.190 nan 0.000 0.476 307 P HA 0.235 nan 4.420 nan 0.000 0.276 307 P C 0.723 177.990 177.300 -0.054 0.000 1.253 307 P CA -0.135 62.934 63.100 -0.052 0.000 0.766 307 P CB 0.790 32.451 31.700 -0.066 0.000 0.845 308 T N -1.450 113.077 114.554 -0.044 0.000 3.000 308 T HA 0.157 4.507 4.350 0.000 0.000 0.248 308 T C 0.200 174.881 174.700 -0.033 0.000 1.034 308 T CA 0.294 62.373 62.100 -0.035 0.000 1.060 308 T CB -0.041 68.814 68.868 -0.021 0.000 0.983 308 T HN 0.260 nan 8.240 nan 0.000 0.482 309 D N 0.638 121.015 120.400 -0.038 0.000 2.787 309 D HA 0.388 5.028 4.640 0.000 0.000 0.246 309 D C 1.305 177.549 176.300 -0.093 0.000 1.150 309 D CA -0.974 53.009 54.000 -0.028 0.000 0.864 309 D CB 1.549 42.357 40.800 0.014 0.000 1.481 309 D HN 0.248 nan 8.370 nan 0.000 0.509 310 I N 0.678 121.155 120.570 -0.155 0.000 2.530 310 I HA -0.139 4.031 4.170 0.000 0.000 0.257 310 I C 0.458 176.236 176.117 -0.566 0.000 1.179 310 I CA 1.149 62.246 61.300 -0.338 0.000 1.440 310 I CB -0.174 37.623 38.000 -0.338 0.000 1.087 310 I HN 0.317 nan 8.210 nan 0.000 0.440 311 H N 1.670 120.747 119.070 0.012 0.000 2.487 311 H HA 0.297 4.853 4.556 0.000 0.000 0.290 311 H C 0.159 175.478 175.328 -0.015 0.000 1.081 311 H CA -0.255 55.811 56.048 0.029 0.000 1.116 311 H CB -0.054 29.756 29.762 0.080 0.000 1.560 311 H HN 0.536 nan 8.280 nan 0.000 0.548 312 Q N 1.887 121.665 119.800 -0.038 0.000 2.297 312 Q HA 0.103 4.443 4.340 0.000 0.000 0.267 312 Q C -0.178 175.800 176.000 -0.037 0.000 1.006 312 Q CA -0.137 55.653 55.803 -0.022 0.000 0.896 312 Q CB 0.784 29.497 28.738 -0.042 0.000 1.186 312 Q HN 0.381 nan 8.270 nan 0.000 0.392 313 R N 1.483 121.984 120.500 0.002 0.000 2.553 313 R HA 0.777 5.117 4.340 0.000 0.000 0.263 313 R C -0.940 175.365 176.300 0.009 0.000 1.066 313 R CA -0.297 55.809 56.100 0.009 0.000 1.135 313 R CB 1.329 31.654 30.300 0.042 0.000 1.148 313 R HN 0.691 nan 8.270 nan 0.000 0.558 314 A N 1.256 124.090 122.820 0.024 0.000 2.594 314 A HA 0.500 4.820 4.320 0.000 0.000 0.296 314 A C -2.810 174.807 177.584 0.055 0.000 1.056 314 A CA -1.417 50.635 52.037 0.026 0.000 0.693 314 A CB 1.741 20.744 19.000 0.005 0.000 1.278 314 A HN 0.390 nan 8.150 nan 0.000 0.408 315 P HA 0.694 nan 4.420 nan 0.000 0.276 315 P C -0.828 176.494 177.300 0.038 0.000 1.252 315 P CA -0.253 62.885 63.100 0.063 0.000 0.802 315 P CB 0.924 32.632 31.700 0.014 0.000 1.035 316 I N 0.994 121.595 120.570 0.052 0.000 2.680 316 I HA 0.465 4.635 4.170 0.000 0.000 0.291 316 I C -1.867 174.256 176.117 0.010 0.000 1.244 316 I CA -0.562 60.764 61.300 0.043 0.000 1.042 316 I CB 1.315 39.379 38.000 0.108 0.000 1.277 316 I HN 0.062 nan 8.210 nan 0.000 0.423 317 I N 8.248 128.800 120.570 -0.030 0.000 2.478 317 I HA 0.524 4.694 4.170 0.000 0.000 0.287 317 I C -1.052 175.072 176.117 0.013 0.000 1.042 317 I CA -0.268 60.995 61.300 -0.061 0.000 1.067 317 I CB 1.756 39.652 38.000 -0.173 0.000 1.233 317 I HN 0.464 nan 8.210 nan 0.000 0.431 318 L N 4.170 125.453 121.223 0.100 0.000 2.303 318 L HA 1.187 5.527 4.340 0.000 0.000 0.256 318 L C 0.146 177.100 176.870 0.140 0.000 1.034 318 L CA -0.487 54.424 54.840 0.119 0.000 0.832 318 L CB 1.480 43.633 42.059 0.157 0.000 1.403 318 L HN 0.784 nan 8.230 nan 0.000 0.419 319 G N -0.859 108.007 108.800 0.110 0.000 2.298 319 G HA2 0.123 4.083 3.960 0.000 0.000 0.309 319 G HA3 0.123 4.083 3.960 0.000 0.000 0.309 319 G C -1.070 173.879 174.900 0.081 0.000 1.279 319 G CA -0.483 44.685 45.100 0.114 0.000 1.042 319 G HN 0.850 nan 8.290 nan 0.000 0.480 320 S N 3.237 118.990 115.700 0.088 0.000 2.563 320 S HA 0.295 4.765 4.470 0.000 0.000 0.294 320 S C -0.369 174.269 174.600 0.063 0.000 1.279 320 S CA 0.174 58.414 58.200 0.066 0.000 1.069 320 S CB 1.434 64.676 63.200 0.069 0.000 0.828 320 S HN 0.619 nan 8.310 nan 0.000 0.497 321 P HA -0.238 nan 4.420 nan 0.000 0.216 321 P C 0.858 178.186 177.300 0.046 0.000 1.167 321 P CA 1.502 64.622 63.100 0.033 0.000 0.914 321 P CB 0.104 31.816 31.700 0.019 0.000 0.793 322 E N -0.850 119.383 120.200 0.054 0.000 2.455 322 E HA -0.149 4.201 4.350 0.000 0.000 0.202 322 E C 1.488 178.152 176.600 0.106 0.000 1.045 322 E CA 0.707 57.148 56.400 0.068 0.000 0.872 322 E CB -0.273 29.465 29.700 0.062 0.000 0.792 322 E HN 0.432 nan 8.360 nan 0.000 0.542 323 D N -0.533 119.944 120.400 0.129 0.000 2.431 323 D HA -0.028 4.612 4.640 0.000 0.000 0.235 323 D C 2.098 178.467 176.300 0.115 0.000 0.980 323 D CA 0.356 54.474 54.000 0.197 0.000 0.912 323 D CB 0.131 41.095 40.800 0.273 0.000 1.056 323 D HN -0.003 nan 8.370 nan 0.000 0.494 324 V N 1.668 121.613 119.914 0.052 0.000 2.282 324 V HA -0.269 3.851 4.120 0.000 0.000 0.249 324 V C 2.572 178.651 176.094 -0.025 0.000 1.057 324 V CA 2.051 64.337 62.300 -0.023 0.000 1.032 324 V CB -0.864 30.950 31.823 -0.015 0.000 0.645 324 V HN 0.211 nan 8.190 nan 0.000 0.447 325 T N -0.915 113.648 114.554 0.015 0.000 2.708 325 T HA -0.236 4.114 4.350 0.000 0.000 0.266 325 T C 1.917 176.647 174.700 0.050 0.000 1.037 325 T CA 1.677 63.791 62.100 0.023 0.000 1.146 325 T CB -0.309 68.576 68.868 0.028 0.000 0.865 325 T HN 0.560 nan 8.240 nan 0.000 0.435 326 E N 0.197 120.454 120.200 0.096 0.000 2.267 326 E HA -0.144 4.206 4.350 0.000 0.000 0.197 326 E C 2.021 178.733 176.600 0.187 0.000 0.998 326 E CA 0.777 57.266 56.400 0.147 0.000 0.830 326 E CB -0.085 29.735 29.700 0.200 0.000 0.751 326 E HN 0.346 nan 8.360 nan 0.000 0.491 327 L N -0.043 121.232 121.223 0.086 0.000 2.253 327 L HA 0.027 4.367 4.340 0.000 0.000 0.205 327 L C 2.117 179.028 176.870 0.069 0.000 1.078 327 L CA 0.693 55.515 54.840 -0.030 0.000 0.805 327 L CB -0.055 41.717 42.059 -0.478 0.000 0.963 327 L HN 0.084 nan 8.230 nan 0.000 0.459 328 L N -0.362 120.867 121.223 0.010 0.000 2.083 328 L HA -0.210 4.130 4.340 0.000 0.000 0.209 328 L C 2.476 179.389 176.870 0.072 0.000 1.083 328 L CA 1.404 56.258 54.840 0.023 0.000 0.752 328 L CB -0.444 41.599 42.059 -0.026 0.000 0.899 328 L HN 0.377 nan 8.230 nan 0.000 0.433 329 E N 0.312 120.542 120.200 0.049 0.000 2.033 329 E HA -0.274 4.076 4.350 0.000 0.000 0.199 329 E C 2.211 178.816 176.600 0.009 0.000 1.011 329 E CA 1.692 58.107 56.400 0.025 0.000 0.815 329 E CB -0.206 29.505 29.700 0.020 0.000 0.755 329 E HN 0.476 nan 8.360 nan 0.000 0.451 330 I N 0.077 120.666 120.570 0.032 0.000 2.194 330 I HA -0.312 3.858 4.170 0.000 0.000 0.246 330 I C 2.233 178.323 176.117 -0.045 0.000 1.093 330 I CA 1.304 62.585 61.300 -0.031 0.000 1.355 330 I CB -0.374 37.679 38.000 0.088 0.000 1.046 330 I HN 0.139 nan 8.210 nan 0.000 0.413 331 Y N 1.013 121.304 120.300 -0.016 0.000 2.200 331 Y HA -0.251 4.299 4.550 0.000 0.000 0.290 331 Y C 2.794 178.694 175.900 0.001 0.000 1.137 331 Y CA 1.608 59.726 58.100 0.029 0.000 1.163 331 Y CB -0.323 38.134 38.460 -0.006 0.000 0.988 331 Y HN 0.164 nan 8.280 nan 0.000 0.518 332 Q N 0.054 119.924 119.800 0.116 0.000 2.124 332 Q HA -0.217 4.123 4.340 0.000 0.000 0.202 332 Q C 1.722 177.707 176.000 -0.026 0.000 0.977 332 Q CA 1.454 57.284 55.803 0.045 0.000 0.850 332 Q CB -0.128 28.625 28.738 0.025 0.000 0.901 332 Q HN 0.299 nan 8.270 nan 0.000 0.429 333 K N -0.380 119.943 120.400 -0.128 0.000 2.630 333 K HA -0.097 4.223 4.320 0.000 0.000 0.204 333 K C 0.138 176.506 176.600 -0.386 0.000 1.024 333 K CA 0.465 56.605 56.287 -0.244 0.000 1.157 333 K CB 0.295 32.620 32.500 -0.292 0.000 0.899 333 K HN 0.244 nan 8.250 nan 0.000 0.501 334 H N -1.532 117.518 119.070 -0.034 0.000 3.794 334 H HA 0.285 4.841 4.556 -0.000 0.000 0.258 334 H C 0.261 175.564 175.328 -0.042 0.000 1.120 334 H CA 0.203 56.215 56.048 -0.060 0.000 1.166 334 H CB 0.804 30.487 29.762 -0.131 0.000 1.517 334 H HN 0.289 nan 8.280 nan 0.000 0.615 335 A N 0.000 122.876 122.820 0.094 0.000 2.254 335 A HA 0.000 4.320 4.320 0.000 0.000 0.244 335 A CA 0.000 52.074 52.037 0.062 0.000 0.836 335 A CB 0.000 19.038 19.000 0.064 0.000 0.831 335 A HN 0.000 nan 8.150 nan 0.000 0.486