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 1tbg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSELDQLRQE AEQLKNQIRD ARKACADATL SQITNNIDPV GRIQMRTRRT DATA SEQUENCE LRGHLAKIYA MHWGTDSRLL VSASQDGKLI IWDSYTTNKV HAIPLRSSWV DATA SEQUENCE MTCAYAPSGN YVACGGLDNI CSIYNLKTRE GNVRVSRELA GHTGYLSCCR DATA SEQUENCE FLDDNQIVTS SGDTTCALWD IETGQQTTTF TGHTGDVMSL SLAPDTRLFV DATA SEQUENCE SGACDASAKL WDVREGMCRQ TFTGHESDIN AICFFPNGNA FATGSDDATC DATA SEQUENCE RLFDLRADQE LMTYSHDNII CGITSVSFSK SGRLLLAGYD DFNCNVWDAL DATA SEQUENCE KADRAGVLAG HDNRVSCLGV TDDGMAVATG SWDSFLKIWN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 S N -0.123 115.577 115.700 -0.000 0.000 3.377 2 S HA -0.129 4.341 4.470 0.000 0.000 0.846 2 S C 0.358 174.958 174.600 -0.001 0.000 1.142 2 S CA 0.482 58.682 58.200 -0.000 0.000 1.051 2 S CB -0.446 62.755 63.200 0.000 0.000 0.704 2 S HN 1.041 nan 8.310 nan 0.000 0.286 3 E N 0.202 120.401 120.200 -0.001 0.000 2.268 3 E HA -0.134 4.216 4.350 0.000 0.000 0.195 3 E C 1.921 178.520 176.600 -0.001 0.000 0.995 3 E CA 1.143 57.542 56.400 -0.001 0.000 0.836 3 E CB -0.066 29.633 29.700 -0.002 0.000 0.763 3 E HN 0.525 nan 8.360 nan 0.000 0.491 4 L N 2.272 123.495 121.223 -0.001 0.000 1.990 4 L HA -0.243 4.097 4.340 0.000 0.000 0.213 4 L C 1.859 178.728 176.870 -0.001 0.000 1.072 4 L CA 2.633 57.473 54.840 -0.000 0.000 0.755 4 L CB -0.556 41.504 42.059 0.001 0.000 0.889 4 L HN 0.278 nan 8.230 nan 0.000 0.432 5 D N -1.922 118.478 120.400 -0.000 0.000 2.310 5 D HA -0.213 4.427 4.640 0.000 0.000 0.212 5 D C 1.827 178.126 176.300 -0.002 0.000 0.965 5 D CA 1.138 55.138 54.000 -0.001 0.000 0.879 5 D CB -0.386 40.414 40.800 -0.000 0.000 0.921 5 D HN 0.581 nan 8.370 nan 0.000 0.510 6 Q N -0.507 119.292 119.800 -0.002 0.000 2.096 6 Q HA 0.019 4.359 4.340 0.000 0.000 0.197 6 Q C 1.951 177.948 176.000 -0.004 0.000 0.964 6 Q CA 0.405 56.206 55.803 -0.003 0.000 0.838 6 Q CB 0.076 28.812 28.738 -0.003 0.000 0.906 6 Q HN 0.244 nan 8.270 nan 0.000 0.444 7 L N 0.526 121.746 121.223 -0.004 0.000 2.141 7 L HA -0.124 4.216 4.340 0.000 0.000 0.209 7 L C 2.306 179.173 176.870 -0.005 0.000 1.094 7 L CA 1.457 56.294 54.840 -0.005 0.000 0.763 7 L CB -0.754 41.303 42.059 -0.004 0.000 0.908 7 L HN 0.142 nan 8.230 nan 0.000 0.437 8 R N -0.051 120.447 120.500 -0.004 0.000 2.075 8 R HA -0.162 4.178 4.340 0.000 0.000 0.232 8 R C 2.302 178.599 176.300 -0.004 0.000 1.126 8 R CA 1.323 57.422 56.100 -0.003 0.000 0.963 8 R CB -0.321 29.979 30.300 -0.001 0.000 0.858 8 R HN 0.436 nan 8.270 nan 0.000 0.435 9 Q N 0.226 120.023 119.800 -0.005 0.000 2.020 9 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 9 Q C 1.851 177.847 176.000 -0.007 0.000 0.982 9 Q CA 2.004 57.804 55.803 -0.005 0.000 0.838 9 Q CB -0.131 28.604 28.738 -0.005 0.000 0.899 9 Q HN 0.464 nan 8.270 nan 0.000 0.423 10 E N -0.290 119.906 120.200 -0.008 0.000 2.058 10 E HA -0.228 4.122 4.350 0.000 0.000 0.194 10 E C 1.875 178.467 176.600 -0.013 0.000 0.997 10 E CA 1.231 57.625 56.400 -0.010 0.000 0.801 10 E CB -0.179 29.515 29.700 -0.010 0.000 0.746 10 E HN 0.492 nan 8.360 nan 0.000 0.450 11 A N 1.199 124.011 122.820 -0.012 0.000 1.877 11 A HA -0.223 4.097 4.320 0.000 0.000 0.216 11 A C 2.006 179.581 177.584 -0.015 0.000 1.186 11 A CA 1.595 53.623 52.037 -0.015 0.000 0.620 11 A CB -0.503 18.489 19.000 -0.013 0.000 0.822 11 A HN 0.236 nan 8.150 nan 0.000 0.443 12 E N 0.089 120.282 120.200 -0.011 0.000 2.051 12 E HA -0.228 4.122 4.350 0.000 0.000 0.192 12 E C 2.220 178.813 176.600 -0.012 0.000 0.991 12 E CA 1.505 57.899 56.400 -0.010 0.000 0.799 12 E CB -0.482 29.214 29.700 -0.007 0.000 0.748 12 E HN 0.777 nan 8.360 nan 0.000 0.449 13 Q N 0.271 120.063 119.800 -0.012 0.000 2.124 13 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 13 Q C 2.524 178.513 176.000 -0.017 0.000 0.977 13 Q CA 0.917 56.712 55.803 -0.013 0.000 0.850 13 Q CB -0.174 28.556 28.738 -0.012 0.000 0.901 13 Q HN 0.280 nan 8.270 nan 0.000 0.429 14 L N 0.586 121.797 121.223 -0.020 0.000 2.056 14 L HA -0.183 4.157 4.340 0.000 0.000 0.207 14 L C 2.384 179.236 176.870 -0.030 0.000 1.078 14 L CA 1.169 55.993 54.840 -0.026 0.000 0.749 14 L CB -0.308 41.733 42.059 -0.029 0.000 0.901 14 L HN 0.129 nan 8.230 nan 0.000 0.433 15 K N -0.059 120.325 120.400 -0.027 0.000 2.057 15 K HA -0.144 4.176 4.320 0.000 0.000 0.207 15 K C 1.905 178.491 176.600 -0.024 0.000 1.049 15 K CA 1.418 57.688 56.287 -0.028 0.000 0.931 15 K CB -0.189 32.298 32.500 -0.022 0.000 0.714 15 K HN 0.322 nan 8.250 nan 0.000 0.440 16 N N 1.048 119.737 118.700 -0.018 0.000 2.188 16 N HA -0.165 4.575 4.740 0.000 0.000 0.184 16 N C 1.788 177.288 175.510 -0.018 0.000 1.018 16 N CA 0.990 54.031 53.050 -0.016 0.000 0.858 16 N CB -0.188 38.291 38.487 -0.012 0.000 0.989 16 N HN 0.271 nan 8.380 nan 0.000 0.426 17 Q N 0.538 120.326 119.800 -0.020 0.000 2.096 17 Q HA -0.023 4.317 4.340 0.000 0.000 0.204 17 Q C 1.992 177.977 176.000 -0.025 0.000 0.982 17 Q CA 1.147 56.937 55.803 -0.021 0.000 0.850 17 Q CB -0.049 28.676 28.738 -0.022 0.000 0.901 17 Q HN 0.349 nan 8.270 nan 0.000 0.422 18 I N -0.223 120.328 120.570 -0.031 0.000 2.315 18 I HA -0.249 3.921 4.170 0.000 0.000 0.248 18 I C 2.608 178.707 176.117 -0.031 0.000 1.117 18 I CA 0.751 62.028 61.300 -0.039 0.000 1.404 18 I CB -0.238 37.730 38.000 -0.055 0.000 1.071 18 I HN 0.174 nan 8.210 nan 0.000 0.419 19 R N 0.878 121.363 120.500 -0.025 0.000 2.075 19 R HA -0.176 4.164 4.340 0.000 0.000 0.232 19 R C 1.728 178.018 176.300 -0.016 0.000 1.126 19 R CA 1.797 57.887 56.100 -0.017 0.000 0.963 19 R CB -0.169 30.123 30.300 -0.013 0.000 0.858 19 R HN 0.320 nan 8.270 nan 0.000 0.435 20 D N 0.151 120.541 120.400 -0.017 0.000 2.144 20 D HA -0.102 4.538 4.640 0.000 0.000 0.200 20 D C 1.690 177.980 176.300 -0.016 0.000 0.978 20 D CA 1.290 55.281 54.000 -0.015 0.000 0.833 20 D CB -0.200 40.591 40.800 -0.015 0.000 0.961 20 D HN 0.295 nan 8.370 nan 0.000 0.470 21 A N 1.156 123.965 122.820 -0.018 0.000 1.877 21 A HA -0.185 4.135 4.320 0.000 0.000 0.216 21 A C 2.198 179.773 177.584 -0.016 0.000 1.186 21 A CA 1.272 53.298 52.037 -0.018 0.000 0.620 21 A CB -0.419 18.567 19.000 -0.023 0.000 0.822 21 A HN 0.117 nan 8.150 nan 0.000 0.443 22 R N -0.329 120.161 120.500 -0.016 0.000 2.092 22 R HA -0.062 4.278 4.340 0.000 0.000 0.231 22 R C 2.196 178.489 176.300 -0.011 0.000 1.119 22 R CA 1.459 57.554 56.100 -0.009 0.000 0.970 22 R CB -0.262 30.036 30.300 -0.003 0.000 0.864 22 R HN 0.488 nan 8.270 nan 0.000 0.440 23 K N 0.506 120.898 120.400 -0.014 0.000 2.063 23 K HA -0.133 4.187 4.320 0.000 0.000 0.208 23 K C 2.126 178.716 176.600 -0.017 0.000 1.048 23 K CA 1.506 57.783 56.287 -0.017 0.000 0.928 23 K CB -0.173 32.318 32.500 -0.016 0.000 0.713 23 K HN 0.162 nan 8.250 nan 0.000 0.442 24 A N 0.540 123.351 122.820 -0.015 0.000 2.019 24 A HA -0.163 4.157 4.320 0.000 0.000 0.219 24 A C 2.177 179.752 177.584 -0.015 0.000 1.164 24 A CA 1.361 53.389 52.037 -0.015 0.000 0.644 24 A CB -0.600 18.392 19.000 -0.013 0.000 0.805 24 A HN 0.424 nan 8.150 nan 0.000 0.449 25 C N -1.035 118.257 119.300 -0.014 0.000 2.563 25 C HA 0.458 4.918 4.460 0.000 0.000 0.268 25 C C 1.812 176.790 174.990 -0.020 0.000 1.365 25 C CA -0.293 58.716 59.018 -0.014 0.000 1.754 25 C CB -1.138 26.598 27.740 -0.007 0.000 1.932 25 C HN 0.631 nan 8.230 nan 0.000 0.536 26 A N 2.224 125.029 122.820 -0.025 0.000 2.981 26 A HA 0.207 4.527 4.320 0.000 0.000 0.280 26 A C 1.012 178.573 177.584 -0.038 0.000 1.743 26 A CA 0.251 52.266 52.037 -0.037 0.000 1.430 26 A CB -0.378 18.597 19.000 -0.042 0.000 1.085 26 A HN 0.675 nan 8.150 nan 0.000 0.597 27 D N 0.569 120.948 120.400 -0.036 0.000 2.350 27 D HA 0.395 5.035 4.640 0.000 0.000 0.213 27 D C 0.402 176.679 176.300 -0.039 0.000 1.031 27 D CA 0.904 54.885 54.000 -0.033 0.000 0.861 27 D CB 0.127 40.911 40.800 -0.026 0.000 0.926 27 D HN 0.631 nan 8.370 nan 0.000 0.520 28 A N -0.320 122.470 122.820 -0.049 0.000 2.544 28 A HA 0.560 4.880 4.320 0.000 0.000 0.291 28 A C -0.521 177.018 177.584 -0.075 0.000 1.055 28 A CA -0.398 51.606 52.037 -0.055 0.000 0.651 28 A CB 0.687 19.659 19.000 -0.046 0.000 1.296 28 A HN 0.166 nan 8.150 nan 0.000 0.431 29 T N -1.104 113.401 114.554 -0.083 0.000 2.944 29 T HA 0.520 4.870 4.350 0.000 0.000 0.284 29 T C 0.997 175.637 174.700 -0.100 0.000 1.010 29 T CA -0.016 62.017 62.100 -0.112 0.000 1.025 29 T CB 0.989 69.781 68.868 -0.127 0.000 1.079 29 T HN 1.532 nan 8.240 nan 0.000 0.516 30 L N 1.776 122.927 121.223 -0.121 0.000 2.046 30 L HA -0.011 4.329 4.340 0.000 0.000 0.208 30 L C 2.732 179.566 176.870 -0.061 0.000 1.077 30 L CA 2.666 57.452 54.840 -0.090 0.000 0.747 30 L CB -1.423 40.579 42.059 -0.096 0.000 0.896 30 L HN 0.961 nan 8.230 nan 0.000 0.432 31 S N -1.194 114.463 115.700 -0.072 0.000 2.383 31 S HA -0.291 4.179 4.470 0.000 0.000 0.229 31 S C 1.850 176.432 174.600 -0.030 0.000 1.030 31 S CA 1.441 59.617 58.200 -0.040 0.000 1.002 31 S CB -0.813 62.357 63.200 -0.051 0.000 0.829 31 S HN 0.697 nan 8.310 nan 0.000 0.467 32 Q N 0.163 119.937 119.800 -0.043 0.000 2.167 32 Q HA 0.098 4.438 4.340 0.000 0.000 0.202 32 Q C 1.946 177.931 176.000 -0.026 0.000 0.970 32 Q CA 0.953 56.736 55.803 -0.033 0.000 0.855 32 Q CB -0.232 28.482 28.738 -0.040 0.000 0.911 32 Q HN 0.519 nan 8.270 nan 0.000 0.438 33 I N 0.502 121.054 120.570 -0.029 0.000 2.761 33 I HA -0.099 4.071 4.170 0.000 0.000 0.261 33 I C 1.878 177.989 176.117 -0.012 0.000 1.198 33 I CA 1.213 62.500 61.300 -0.022 0.000 1.482 33 I CB -0.779 37.203 38.000 -0.030 0.000 1.100 33 I HN 0.229 nan 8.210 nan 0.000 0.445 34 T N -3.123 111.427 114.554 -0.007 0.000 3.186 34 T HA 0.081 4.431 4.350 0.000 0.000 0.257 34 T C 1.247 175.953 174.700 0.010 0.000 1.029 34 T CA -0.071 62.032 62.100 0.006 0.000 0.916 34 T CB -0.541 68.338 68.868 0.018 0.000 1.041 34 T HN 0.105 nan 8.240 nan 0.000 0.562 35 N N 2.546 121.248 118.700 0.003 0.000 2.137 35 N HA -0.161 4.579 4.740 0.000 0.000 0.190 35 N C 1.614 177.129 175.510 0.008 0.000 1.017 35 N CA 1.639 54.691 53.050 0.005 0.000 0.859 35 N CB -0.255 38.231 38.487 -0.002 0.000 1.002 35 N HN 0.322 nan 8.380 nan 0.000 0.428 36 N N -0.048 118.656 118.700 0.007 0.000 2.409 36 N HA -0.015 4.725 4.740 0.000 0.000 0.179 36 N C -0.213 175.305 175.510 0.013 0.000 1.032 36 N CA 0.334 53.389 53.050 0.009 0.000 0.898 36 N CB -0.061 38.430 38.487 0.007 0.000 0.971 36 N HN 0.272 nan 8.380 nan 0.000 0.441 37 I N 1.949 122.529 120.570 0.017 0.000 2.588 37 I HA 0.009 4.179 4.170 0.000 0.000 0.283 37 I C 0.311 176.443 176.117 0.026 0.000 1.119 37 I CA -0.432 60.882 61.300 0.023 0.000 1.419 37 I CB -0.094 37.924 38.000 0.029 0.000 1.394 37 I HN -0.124 nan 8.210 nan 0.000 0.562 38 D N 7.820 128.235 120.400 0.025 0.000 2.302 38 D HA 0.290 4.931 4.640 0.000 0.000 0.248 38 D C -1.925 174.395 176.300 0.033 0.000 1.094 38 D CA -0.979 53.036 54.000 0.025 0.000 0.897 38 D CB 0.649 41.461 40.800 0.021 0.000 1.200 38 D HN 0.338 nan 8.370 nan 0.000 0.429 39 P HA -0.006 nan 4.420 nan 0.000 0.274 39 P C 0.990 178.312 177.300 0.036 0.000 1.237 39 P CA -0.424 62.702 63.100 0.043 0.000 0.793 39 P CB 0.888 32.614 31.700 0.043 0.000 0.977 40 V N -1.829 118.110 119.914 0.041 0.000 3.141 40 V HA 0.173 4.293 4.120 0.000 0.000 0.265 40 V C 1.263 177.370 176.094 0.021 0.000 1.126 40 V CA 1.336 63.655 62.300 0.031 0.000 1.141 40 V CB -1.629 30.215 31.823 0.035 0.000 0.743 40 V HN 0.968 nan 8.190 nan 0.000 0.492 41 G N 0.817 109.630 108.800 0.021 0.000 2.742 41 G HA2 -0.268 3.692 3.960 0.000 0.000 0.255 41 G HA3 -0.268 3.692 3.960 0.000 0.000 0.255 41 G C 0.085 174.986 174.900 0.003 0.000 1.322 41 G CA 0.253 45.360 45.100 0.012 0.000 0.967 41 G HN 0.845 nan 8.290 nan 0.000 0.556 42 R N 0.358 120.855 120.500 -0.005 0.000 2.473 42 R HA 0.549 4.889 4.340 0.000 0.000 0.303 42 R C -0.329 175.959 176.300 -0.020 0.000 1.002 42 R CA -0.922 55.166 56.100 -0.019 0.000 0.884 42 R CB 0.507 30.795 30.300 -0.020 0.000 1.173 42 R HN 0.416 nan 8.270 nan 0.000 0.464 43 I N 4.132 124.683 120.570 -0.032 0.000 2.496 43 I HA 0.099 4.269 4.170 0.000 0.000 0.285 43 I C 0.015 176.114 176.117 -0.030 0.000 1.080 43 I CA 0.313 61.597 61.300 -0.027 0.000 1.404 43 I CB 1.349 39.326 38.000 -0.039 0.000 1.403 43 I HN 0.640 nan 8.210 nan 0.000 0.539 44 Q N 6.827 126.623 119.800 -0.008 0.000 2.616 44 Q HA 0.462 4.802 4.340 0.000 0.000 0.250 44 Q C -0.817 175.205 176.000 0.036 0.000 0.991 44 Q CA -0.226 55.581 55.803 0.006 0.000 0.707 44 Q CB 1.972 30.714 28.738 0.006 0.000 1.247 44 Q HN 0.567 nan 8.270 nan 0.000 0.491 45 M N 1.456 121.092 119.600 0.059 0.000 2.318 45 M HA 0.496 4.976 4.480 0.000 0.000 0.347 45 M C -0.113 176.328 176.300 0.235 0.000 1.175 45 M CA -0.443 54.938 55.300 0.136 0.000 1.075 45 M CB 1.187 33.880 32.600 0.155 0.000 1.614 45 M HN 0.170 nan 8.290 nan 0.000 0.456 46 R N 0.670 121.299 120.500 0.214 0.000 2.740 46 R HA 0.369 4.709 4.340 0.000 0.000 0.282 46 R C -0.791 175.548 176.300 0.064 0.000 0.969 46 R CA -0.519 55.681 56.100 0.167 0.000 0.918 46 R CB 2.163 32.495 30.300 0.053 0.000 1.175 46 R HN 0.665 nan 8.270 nan 0.000 0.464 47 T N 2.737 117.164 114.554 -0.212 0.000 2.817 47 T HA 0.089 4.439 4.350 0.000 0.000 0.295 47 T C 1.142 175.643 174.700 -0.332 0.000 0.958 47 T CA -0.028 61.695 62.100 -0.628 0.000 1.157 47 T CB 0.312 68.526 68.868 -1.090 0.000 0.898 47 T HN 0.311 nan 8.240 nan 0.000 0.536 48 R N 3.603 123.945 120.500 -0.264 0.000 2.090 48 R HA 0.250 4.590 4.340 0.000 0.000 0.219 48 R C 0.572 176.775 176.300 -0.162 0.000 1.100 48 R CA 0.782 56.790 56.100 -0.154 0.000 0.991 48 R CB 0.033 30.284 30.300 -0.082 0.000 0.893 48 R HN 0.537 nan 8.270 nan 0.000 0.443 49 R N -0.323 120.056 120.500 -0.201 0.000 2.836 49 R HA 0.435 4.775 4.340 0.000 0.000 0.269 49 R C -0.848 175.311 176.300 -0.235 0.000 1.010 49 R CA -0.521 55.477 56.100 -0.169 0.000 0.930 49 R CB 1.598 31.840 30.300 -0.096 0.000 1.218 49 R HN -0.163 nan 8.270 nan 0.000 0.473 50 T N 2.100 116.539 114.554 -0.191 0.000 3.008 50 T HA 0.262 4.612 4.350 0.000 0.000 0.328 50 T C -0.583 174.038 174.700 -0.132 0.000 1.020 50 T CA -0.628 61.362 62.100 -0.182 0.000 1.043 50 T CB 0.659 69.399 68.868 -0.213 0.000 1.010 50 T HN 0.072 nan 8.240 nan 0.000 0.466 51 L N 4.318 125.398 121.223 -0.238 0.000 2.515 51 L HA 0.326 4.666 4.340 0.000 0.000 0.281 51 L C 0.901 177.701 176.870 -0.117 0.000 1.131 51 L CA 0.449 55.007 54.840 -0.469 0.000 0.905 51 L CB -0.585 40.682 42.059 -1.320 0.000 1.246 51 L HN 0.363 nan 8.230 nan 0.000 0.463 52 R N 1.576 122.208 120.500 0.221 0.000 2.540 52 R HA 0.786 5.126 4.340 0.000 0.000 0.287 52 R C 0.763 177.365 176.300 0.504 0.000 0.980 52 R CA 0.000 56.359 56.100 0.431 0.000 0.966 52 R CB 1.604 32.115 30.300 0.352 0.000 1.106 52 R HN 0.741 nan 8.270 nan 0.000 0.480 53 G N 0.287 109.286 108.800 0.331 0.000 4.373 53 G HA2 -0.136 3.824 3.960 0.000 0.000 0.195 53 G HA3 -0.136 3.824 3.960 0.000 0.000 0.195 53 G C -0.390 174.487 174.900 -0.038 0.000 1.377 53 G CA -0.619 44.529 45.100 0.080 0.000 0.858 53 G HN 0.545 nan 8.290 nan 0.000 0.307 54 H N 1.298 120.426 119.070 0.096 0.000 3.094 54 H HA 0.197 4.753 4.556 0.000 0.000 0.320 54 H C 1.016 176.277 175.328 -0.112 0.000 1.000 54 H CA 0.758 56.791 56.048 -0.024 0.000 1.413 54 H CB 1.224 30.992 29.762 0.010 0.000 1.405 54 H HN 0.176 nan 8.280 nan 0.000 0.586 55 L N 2.378 123.597 121.223 -0.006 0.000 2.629 55 L HA 0.283 4.623 4.340 0.000 0.000 0.230 55 L C 0.840 177.642 176.870 -0.114 0.000 1.151 55 L CA 0.176 54.972 54.840 -0.074 0.000 0.924 55 L CB 0.211 42.227 42.059 -0.071 0.000 1.137 55 L HN 0.578 nan 8.230 nan 0.000 0.457 56 A N -0.907 121.841 122.820 -0.119 0.000 2.586 56 A HA 0.491 4.811 4.320 0.000 0.000 0.290 56 A C -0.983 176.480 177.584 -0.202 0.000 1.086 56 A CA -0.918 51.007 52.037 -0.187 0.000 0.665 56 A CB 0.795 19.652 19.000 -0.237 0.000 1.279 56 A HN 0.089 nan 8.150 nan 0.000 0.423 57 K N 1.057 121.315 120.400 -0.237 0.000 2.441 57 K HA 0.059 4.379 4.320 0.000 0.000 0.273 57 K C -0.601 175.942 176.600 -0.095 0.000 1.090 57 K CA 0.902 57.084 56.287 -0.176 0.000 1.158 57 K CB -0.382 31.922 32.500 -0.327 0.000 0.847 57 K HN 0.433 nan 8.250 nan 0.000 0.483 58 I N 3.508 124.066 120.570 -0.021 0.000 2.441 58 I HA -0.049 4.121 4.170 0.000 0.000 0.287 58 I C 0.491 176.765 176.117 0.260 0.000 1.049 58 I CA -0.165 61.107 61.300 -0.047 0.000 1.381 58 I CB 0.344 38.279 38.000 -0.107 0.000 1.409 58 I HN 0.598 nan 8.210 nan 0.000 0.523 59 Y N 4.648 124.907 120.300 -0.068 0.000 2.442 59 Y HA 0.524 5.074 4.550 0.000 0.000 0.250 59 Y C 0.782 176.711 175.900 0.049 0.000 1.113 59 Y CA -0.340 57.782 58.100 0.036 0.000 1.273 59 Y CB 0.561 39.024 38.460 0.006 0.000 1.138 59 Y HN 0.646 nan 8.280 nan 0.000 0.522 60 A N 0.193 123.103 122.820 0.149 0.000 2.540 60 A HA 0.811 5.131 4.320 0.000 0.000 0.291 60 A C -1.374 176.277 177.584 0.111 0.000 1.083 60 A CA -0.411 51.697 52.037 0.118 0.000 0.650 60 A CB 1.389 20.465 19.000 0.126 0.000 1.292 60 A HN 0.087 nan 8.150 nan 0.000 0.435 61 M N -0.269 119.414 119.600 0.138 0.000 2.790 61 M HA 0.742 5.222 4.480 0.000 0.000 0.272 61 M C -1.160 175.298 176.300 0.264 0.000 1.168 61 M CA -0.154 55.237 55.300 0.153 0.000 0.829 61 M CB 1.298 33.938 32.600 0.067 0.000 1.675 61 M HN 1.046 nan 8.290 nan 0.000 0.505 62 H N -0.161 118.986 119.070 0.128 0.000 3.137 62 H HA 0.350 4.906 4.556 0.000 0.000 0.336 62 H C -2.015 173.501 175.328 0.314 0.000 1.055 62 H CA -0.527 55.670 56.048 0.248 0.000 1.349 62 H CB 1.142 31.095 29.762 0.318 0.000 1.939 62 H HN 0.868 nan 8.280 nan 0.000 0.487 63 W N 2.608 123.874 121.300 -0.057 0.000 2.126 63 W HA 0.382 5.042 4.660 0.000 0.000 0.346 63 W C 1.053 177.343 176.519 -0.382 0.000 1.279 63 W CA 0.324 57.601 57.345 -0.114 0.000 1.259 63 W CB 0.605 30.000 29.460 -0.108 0.000 1.133 63 W HN 0.623 nan 8.180 nan 0.000 0.592 64 G N -0.244 108.386 108.800 -0.284 0.000 2.476 64 G HA2 0.320 4.280 3.960 0.000 0.000 0.286 64 G HA3 0.320 4.280 3.960 0.000 0.000 0.286 64 G C 0.798 175.535 174.900 -0.271 0.000 1.177 64 G CA -0.198 44.459 45.100 -0.737 0.000 0.870 64 G HN 0.563 nan 8.290 nan 0.000 0.528 65 T N -1.413 113.013 114.554 -0.215 0.000 2.996 65 T HA -0.167 4.183 4.350 0.000 0.000 0.271 65 T C 1.478 176.120 174.700 -0.097 0.000 1.126 65 T CA 1.601 63.637 62.100 -0.106 0.000 1.103 65 T CB -0.122 68.711 68.868 -0.059 0.000 0.870 65 T HN 0.619 nan 8.240 nan 0.000 0.528 66 D N 0.908 121.235 120.400 -0.122 0.000 2.355 66 D HA -0.014 4.626 4.640 0.000 0.000 0.218 66 D C 0.567 176.813 176.300 -0.090 0.000 1.004 66 D CA 0.472 54.412 54.000 -0.099 0.000 0.880 66 D CB -0.540 40.191 40.800 -0.114 0.000 0.911 66 D HN 0.360 nan 8.370 nan 0.000 0.528 67 S N -0.532 115.124 115.700 -0.072 0.000 3.635 67 S HA -0.241 4.229 4.470 0.000 0.000 0.328 67 S C 0.791 175.399 174.600 0.014 0.000 1.135 67 S CA 1.103 59.251 58.200 -0.087 0.000 0.942 67 S CB -1.491 61.624 63.200 -0.142 0.000 0.930 67 S HN 0.684 nan 8.310 nan 0.000 0.512 68 R N -0.552 119.992 120.500 0.073 0.000 3.246 68 R HA 0.318 4.658 4.340 0.000 0.000 0.144 68 R C -0.481 175.878 176.300 0.100 0.000 0.772 68 R CA -0.192 55.880 56.100 -0.047 0.000 1.364 68 R CB 0.261 30.196 30.300 -0.608 0.000 1.665 68 R HN 0.384 nan 8.270 nan 0.000 0.520 69 L N 4.561 125.805 121.223 0.035 0.000 2.283 69 L HA 0.359 4.699 4.340 0.000 0.000 0.287 69 L C -0.807 176.158 176.870 0.158 0.000 1.073 69 L CA -0.859 54.037 54.840 0.092 0.000 0.822 69 L CB 1.270 43.368 42.059 0.065 0.000 1.186 69 L HN 0.208 nan 8.230 nan 0.000 0.436 70 L N 3.242 124.601 121.223 0.226 0.000 2.342 70 L HA 0.827 5.167 4.340 0.000 0.000 0.271 70 L C -0.517 176.621 176.870 0.447 0.000 1.008 70 L CA -0.589 54.380 54.840 0.215 0.000 0.818 70 L CB 1.724 43.500 42.059 -0.472 0.000 1.296 70 L HN 0.208 nan 8.230 nan 0.000 0.427 71 V N 2.063 122.234 119.914 0.429 0.000 2.834 71 V HA 0.950 5.070 4.120 0.000 0.000 0.313 71 V C -0.202 176.046 176.094 0.256 0.000 1.060 71 V CA 0.635 63.063 62.300 0.214 0.000 0.989 71 V CB 2.031 33.771 31.823 -0.138 0.000 1.041 71 V HN 1.318 nan 8.190 nan 0.000 0.459 72 S N 4.013 119.880 115.700 0.277 0.000 2.552 72 S HA 0.913 5.383 4.470 0.000 0.000 0.272 72 S C -0.806 173.929 174.600 0.225 0.000 1.150 72 S CA -0.143 58.233 58.200 0.294 0.000 0.849 72 S CB 1.421 64.929 63.200 0.513 0.000 1.113 72 S HN 1.828 nan 8.310 nan 0.000 0.458 73 A N 1.191 124.047 122.820 0.060 0.000 2.486 73 A HA 1.039 5.359 4.320 0.000 0.000 0.289 73 A C -0.208 177.227 177.584 -0.249 0.000 1.176 73 A CA -0.407 51.617 52.037 -0.022 0.000 0.757 73 A CB 1.476 20.474 19.000 -0.004 0.000 1.337 73 A HN 2.225 nan 8.150 nan 0.000 0.423 74 S N -1.004 114.554 115.700 -0.236 0.000 2.615 74 S HA 0.385 4.855 4.470 0.000 0.000 0.269 74 S C -0.239 174.157 174.600 -0.339 0.000 1.161 74 S CA -0.639 57.372 58.200 -0.315 0.000 0.817 74 S CB 1.173 64.132 63.200 -0.402 0.000 1.131 74 S HN 0.482 nan 8.310 nan 0.000 0.467 75 Q N 1.027 120.531 119.800 -0.494 0.000 2.515 75 Q HA -0.089 4.251 4.340 0.000 0.000 0.215 75 Q C 0.384 176.085 176.000 -0.499 0.000 0.983 75 Q CA 1.680 57.096 55.803 -0.644 0.000 0.905 75 Q CB -0.851 27.414 28.738 -0.789 0.000 0.961 75 Q HN 0.943 nan 8.270 nan 0.000 0.503 76 D N -2.080 118.132 120.400 -0.313 0.000 2.460 76 D HA 0.242 4.882 4.640 0.000 0.000 0.229 76 D C 0.634 176.839 176.300 -0.159 0.000 1.170 76 D CA 0.206 54.071 54.000 -0.226 0.000 0.827 76 D CB -0.193 40.517 40.800 -0.150 0.000 0.973 76 D HN 0.073 nan 8.370 nan 0.000 0.496 77 G N 0.994 109.690 108.800 -0.173 0.000 2.393 77 G HA2 -0.339 3.621 3.960 0.000 0.000 0.299 77 G HA3 -0.339 3.621 3.960 0.000 0.000 0.299 77 G C -0.014 174.840 174.900 -0.076 0.000 0.990 77 G CA 0.205 45.244 45.100 -0.102 0.000 1.118 77 G HN 0.443 nan 8.290 nan 0.000 0.513 78 K N -0.074 120.296 120.400 -0.049 0.000 2.575 78 K HA 0.537 4.857 4.320 0.000 0.000 0.236 78 K C -0.181 176.418 176.600 -0.001 0.000 0.976 78 K CA -1.003 55.259 56.287 -0.042 0.000 0.985 78 K CB 0.672 33.150 32.500 -0.036 0.000 1.198 78 K HN 0.160 nan 8.250 nan 0.000 0.464 79 L N 6.432 127.589 121.223 -0.110 0.000 2.404 79 L HA 0.391 4.731 4.340 0.000 0.000 0.277 79 L C -0.887 175.882 176.870 -0.167 0.000 1.184 79 L CA 0.296 55.056 54.840 -0.133 0.000 1.013 79 L CB -0.373 41.502 42.059 -0.307 0.000 1.318 79 L HN 0.591 nan 8.230 nan 0.000 0.435 80 I N 4.630 125.128 120.570 -0.120 0.000 2.396 80 I HA 0.268 4.438 4.170 0.000 0.000 0.292 80 I C -0.365 175.570 176.117 -0.304 0.000 0.999 80 I CA -0.559 60.514 61.300 -0.379 0.000 1.310 80 I CB 1.305 38.793 38.000 -0.854 0.000 1.404 80 I HN 0.327 nan 8.210 nan 0.000 0.496 81 I N 5.382 125.774 120.570 -0.297 0.000 2.433 81 I HA 0.390 4.560 4.170 0.000 0.000 0.292 81 I C -0.763 175.292 176.117 -0.103 0.000 1.001 81 I CA -0.071 61.210 61.300 -0.032 0.000 1.119 81 I CB 1.193 39.252 38.000 0.099 0.000 1.289 81 I HN 0.399 nan 8.210 nan 0.000 0.438 82 W N 3.023 124.335 121.300 0.020 0.000 2.894 82 W HA 0.526 5.186 4.660 0.000 0.000 0.345 82 W C -0.434 176.085 176.519 0.000 0.000 1.152 82 W CA -0.785 56.554 57.345 -0.010 0.000 1.089 82 W CB 0.358 29.807 29.460 -0.018 0.000 1.454 82 W HN 0.270 nan 8.180 nan 0.000 0.589 83 D N 0.444 121.005 120.400 0.270 0.000 2.460 83 D HA 0.129 4.769 4.640 0.000 0.000 0.232 83 D C 1.177 177.581 176.300 0.174 0.000 1.079 83 D CA 0.023 54.111 54.000 0.145 0.000 0.864 83 D CB 1.389 42.243 40.800 0.091 0.000 1.048 83 D HN 0.427 nan 8.370 nan 0.000 0.523 84 S N 3.537 119.337 115.700 0.167 0.000 2.374 84 S HA -0.259 4.212 4.470 0.000 0.000 0.227 84 S C 1.764 176.556 174.600 0.321 0.000 1.037 84 S CA 0.806 59.131 58.200 0.208 0.000 1.024 84 S CB -0.512 62.899 63.200 0.352 0.000 0.861 84 S HN 0.513 nan 8.310 nan 0.000 0.456 85 Y N 3.235 123.599 120.300 0.107 0.000 2.207 85 Y HA -0.060 4.490 4.550 0.000 0.000 0.287 85 Y C 3.166 179.095 175.900 0.048 0.000 1.156 85 Y CA 1.071 59.213 58.100 0.071 0.000 1.182 85 Y CB -1.473 37.025 38.460 0.063 0.000 0.979 85 Y HN 0.651 nan 8.280 nan 0.000 0.521 86 T N -5.899 108.789 114.554 0.223 0.000 3.014 86 T HA 0.123 4.473 4.350 0.000 0.000 0.250 86 T C 0.469 175.234 174.700 0.107 0.000 1.060 86 T CA 0.641 62.820 62.100 0.133 0.000 1.040 86 T CB -0.239 68.695 68.868 0.110 0.000 0.971 86 T HN 0.107 nan 8.240 nan 0.000 0.497 87 T N 3.293 117.924 114.554 0.129 0.000 3.875 87 T HA -0.110 4.240 4.350 0.000 0.000 0.381 87 T C -0.720 174.091 174.700 0.184 0.000 0.760 87 T CA 0.548 62.726 62.100 0.130 0.000 2.040 87 T CB -2.421 66.488 68.868 0.068 0.000 1.778 87 T HN 0.997 nan 8.240 nan 0.000 0.822 88 N N -0.976 117.864 118.700 0.234 0.000 2.504 88 N HA 0.247 4.987 4.740 0.000 0.000 0.268 88 N C -1.291 174.299 175.510 0.134 0.000 1.184 88 N CA -1.290 51.866 53.050 0.177 0.000 0.875 88 N CB 1.368 39.902 38.487 0.079 0.000 1.630 88 N HN -0.074 nan 8.380 nan 0.000 0.486 89 K N 1.739 122.122 120.400 -0.029 0.000 2.361 89 K HA 0.096 4.416 4.320 0.000 0.000 0.283 89 K C 0.875 177.362 176.600 -0.189 0.000 1.078 89 K CA -0.139 56.002 56.287 -0.243 0.000 1.041 89 K CB 0.650 32.938 32.500 -0.353 0.000 0.932 89 K HN 0.419 nan 8.250 nan 0.000 0.462 90 V N 2.486 122.283 119.914 -0.194 0.000 2.951 90 V HA -0.082 4.038 4.120 0.000 0.000 0.255 90 V C 0.402 176.151 176.094 -0.575 0.000 1.088 90 V CA 1.144 63.253 62.300 -0.317 0.000 1.109 90 V CB -0.502 31.166 31.823 -0.260 0.000 0.724 90 V HN 0.665 nan 8.190 nan 0.000 0.471 91 H N -1.126 117.847 119.070 -0.162 0.000 3.079 91 H HA 0.682 5.238 4.556 0.000 0.000 0.356 91 H C -0.771 174.389 175.328 -0.279 0.000 1.221 91 H CA -0.264 55.676 56.048 -0.181 0.000 1.185 91 H CB 1.929 31.603 29.762 -0.147 0.000 1.882 91 H HN 0.062 nan 8.280 nan 0.000 0.543 92 A N 3.815 126.571 122.820 -0.108 0.000 2.815 92 A HA 0.439 4.759 4.320 0.000 0.000 0.318 92 A C -0.538 176.945 177.584 -0.169 0.000 1.186 92 A CA -0.508 51.400 52.037 -0.214 0.000 0.754 92 A CB -0.221 18.639 19.000 -0.232 0.000 1.151 92 A HN 0.490 nan 8.150 nan 0.000 0.452 93 I N 2.921 123.369 120.570 -0.203 0.000 2.301 93 I HA 0.261 4.431 4.170 0.000 0.000 0.292 93 I C -2.459 173.542 176.117 -0.193 0.000 1.046 93 I CA -1.946 59.220 61.300 -0.223 0.000 1.282 93 I CB 1.604 39.377 38.000 -0.379 0.000 1.409 93 I HN 0.293 nan 8.210 nan 0.000 0.484 94 P HA 0.262 nan 4.420 nan 0.000 0.281 94 P C -0.909 176.353 177.300 -0.063 0.000 1.252 94 P CA -0.351 62.695 63.100 -0.091 0.000 0.778 94 P CB 0.850 32.510 31.700 -0.066 0.000 0.895 95 L N 4.307 125.502 121.223 -0.046 0.000 2.331 95 L HA 0.382 4.722 4.340 0.000 0.000 0.275 95 L C 1.506 178.395 176.870 0.031 0.000 1.022 95 L CA -0.284 54.563 54.840 0.012 0.000 0.812 95 L CB 1.100 43.171 42.059 0.020 0.000 1.257 95 L HN 0.211 nan 8.230 nan 0.000 0.435 96 R N -0.118 120.414 120.500 0.053 0.000 2.249 96 R HA -0.038 4.302 4.340 0.000 0.000 0.230 96 R C 0.119 176.461 176.300 0.070 0.000 1.121 96 R CA 0.681 56.809 56.100 0.048 0.000 0.997 96 R CB -0.518 29.805 30.300 0.040 0.000 0.867 96 R HN 0.667 nan 8.270 nan 0.000 0.465 97 S N -1.917 113.836 115.700 0.089 0.000 2.500 97 S HA 0.435 4.905 4.470 0.000 0.000 0.301 97 S C 0.321 175.010 174.600 0.149 0.000 1.092 97 S CA -0.948 57.347 58.200 0.157 0.000 1.030 97 S CB 2.314 65.599 63.200 0.141 0.000 1.031 97 S HN -0.060 nan 8.310 nan 0.000 0.483 98 S N 0.796 116.632 115.700 0.226 0.000 2.458 98 S HA 0.095 4.566 4.470 0.000 0.000 0.223 98 S C 0.156 174.648 174.600 -0.180 0.000 1.019 98 S CA -0.163 57.987 58.200 -0.083 0.000 0.937 98 S CB -0.121 62.855 63.200 -0.374 0.000 0.788 98 S HN 0.829 nan 8.310 nan 0.000 0.511 99 W N 3.755 124.962 121.300 -0.154 0.000 1.564 99 W HA 0.289 4.949 4.660 0.000 0.000 0.480 99 W C -0.944 175.494 176.519 -0.135 0.000 0.699 99 W CA -0.478 56.751 57.345 -0.192 0.000 1.985 99 W CB -0.428 28.951 29.460 -0.135 0.000 1.738 99 W HN -0.055 nan 8.180 nan 0.000 0.218 100 V N 4.093 123.986 119.914 -0.036 0.000 2.368 100 V HA 0.057 4.177 4.120 0.000 0.000 0.266 100 V C 0.897 177.036 176.094 0.075 0.000 1.045 100 V CA -0.037 62.279 62.300 0.026 0.000 0.899 100 V CB 1.288 33.106 31.823 -0.007 0.000 1.006 100 V HN 0.437 nan 8.190 nan 0.000 0.470 101 M N 2.195 121.893 119.600 0.164 0.000 2.486 101 M HA 0.114 4.594 4.480 0.000 0.000 0.264 101 M C 0.901 177.324 176.300 0.204 0.000 1.125 101 M CA 0.878 56.331 55.300 0.254 0.000 1.144 101 M CB 0.471 33.223 32.600 0.253 0.000 1.353 101 M HN 0.715 nan 8.290 nan 0.000 0.466 102 T N -0.577 114.064 114.554 0.145 0.000 2.812 102 T HA 0.605 4.955 4.350 0.000 0.000 0.294 102 T C -1.962 172.788 174.700 0.084 0.000 1.159 102 T CA -0.755 61.409 62.100 0.106 0.000 1.008 102 T CB 1.855 70.771 68.868 0.080 0.000 1.289 102 T HN 0.435 nan 8.240 nan 0.000 0.514 103 C N 1.285 120.627 119.300 0.070 0.000 3.247 103 C HA 0.955 5.415 4.460 0.000 0.000 0.375 103 C C -0.603 174.434 174.990 0.079 0.000 1.102 103 C CA -0.653 58.411 59.018 0.077 0.000 1.227 103 C CB 0.234 28.024 27.740 0.083 0.000 1.586 103 C HN 1.225 nan 8.230 nan 0.000 0.544 104 A N 1.782 124.672 122.820 0.118 0.000 2.386 104 A HA 0.915 5.235 4.320 0.000 0.000 0.308 104 A C -1.923 175.952 177.584 0.484 0.000 1.128 104 A CA -0.482 51.682 52.037 0.212 0.000 0.789 104 A CB 1.464 20.516 19.000 0.088 0.000 1.325 104 A HN 1.356 nan 8.150 nan 0.000 0.437 105 Y N 0.586 121.291 120.300 0.675 0.000 2.350 105 Y HA 0.570 5.120 4.550 0.000 0.000 0.338 105 Y C 0.447 176.578 175.900 0.385 0.000 0.961 105 Y CA -0.871 57.538 58.100 0.515 0.000 1.100 105 Y CB 1.624 40.333 38.460 0.414 0.000 1.179 105 Y HN 0.958 nan 8.280 nan 0.000 0.454 106 A N 8.023 131.013 122.820 0.283 0.000 2.477 106 A HA 0.276 4.596 4.320 0.000 0.000 0.246 106 A C -1.585 176.027 177.584 0.046 0.000 1.078 106 A CA -0.956 50.901 52.037 -0.299 0.000 0.770 106 A CB -0.057 18.622 19.000 -0.535 0.000 1.011 106 A HN 0.660 nan 8.150 nan 0.000 0.494 107 P HA -0.180 nan 4.420 nan 0.000 0.221 107 P C 1.241 178.549 177.300 0.014 0.000 1.145 107 P CA 1.892 65.025 63.100 0.055 0.000 0.795 107 P CB 0.041 31.788 31.700 0.077 0.000 0.775 108 S N -1.623 114.083 115.700 0.010 0.000 2.478 108 S HA 0.226 4.696 4.470 0.000 0.000 0.222 108 S C 1.796 176.400 174.600 0.007 0.000 1.008 108 S CA 0.696 58.904 58.200 0.013 0.000 0.928 108 S CB -1.256 61.967 63.200 0.039 0.000 0.781 108 S HN 0.295 nan 8.310 nan 0.000 0.518 109 G N 1.704 110.529 108.800 0.043 0.000 2.148 109 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 109 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 109 G C 0.463 175.412 174.900 0.083 0.000 0.981 109 G CA 0.472 45.644 45.100 0.120 0.000 0.670 109 G HN 0.643 nan 8.290 nan 0.000 0.528 110 N N -1.262 117.409 118.700 -0.048 0.000 2.415 110 N HA 0.292 5.032 4.740 0.000 0.000 0.176 110 N C 0.291 175.438 175.510 -0.603 0.000 1.042 110 N CA 0.786 53.624 53.050 -0.353 0.000 0.902 110 N CB 0.191 38.367 38.487 -0.518 0.000 0.986 110 N HN 0.583 nan 8.380 nan 0.000 0.447 111 Y N -0.944 119.320 120.300 -0.059 0.000 2.677 111 Y HA 0.579 5.129 4.550 0.000 0.000 0.334 111 Y C -0.118 175.777 175.900 -0.009 0.000 1.154 111 Y CA -1.448 56.629 58.100 -0.039 0.000 1.070 111 Y CB 0.898 39.318 38.460 -0.067 0.000 1.294 111 Y HN -0.347 nan 8.280 nan 0.000 0.475 112 V N -2.093 118.048 119.914 0.378 0.000 3.112 112 V HA 1.081 5.201 4.120 0.000 0.000 0.310 112 V C -1.033 175.422 176.094 0.602 0.000 1.364 112 V CA -1.044 61.501 62.300 0.408 0.000 1.058 112 V CB 1.378 33.216 31.823 0.025 0.000 1.079 112 V HN 1.370 nan 8.190 nan 0.000 0.463 113 A N -0.734 122.336 122.820 0.417 0.000 2.599 113 A HA 1.038 5.358 4.320 0.000 0.000 0.290 113 A C -0.597 177.109 177.584 0.204 0.000 1.101 113 A CA -0.052 52.134 52.037 0.248 0.000 0.674 113 A CB 1.287 20.219 19.000 -0.113 0.000 1.277 113 A HN 2.786 nan 8.150 nan 0.000 0.419 114 C N -1.874 117.526 119.300 0.167 0.000 3.197 114 C HA 0.995 5.455 4.460 0.000 0.000 0.343 114 C C 0.012 175.053 174.990 0.086 0.000 1.291 114 C CA -0.039 59.055 59.018 0.126 0.000 1.191 114 C CB 1.049 28.873 27.740 0.140 0.000 1.444 114 C HN 2.769 nan 8.230 nan 0.000 0.468 115 G N -0.775 108.073 108.800 0.079 0.000 2.430 115 G HA2 0.982 4.942 3.960 0.000 0.000 0.300 115 G HA3 0.982 4.942 3.960 0.000 0.000 0.300 115 G C -0.463 174.504 174.900 0.111 0.000 1.330 115 G CA 0.318 45.463 45.100 0.075 0.000 0.813 115 G HN 2.560 nan 8.290 nan 0.000 0.487 116 G N -1.780 107.098 108.800 0.131 0.000 2.725 116 G HA2 0.359 4.319 3.960 0.000 0.000 0.098 116 G HA3 0.359 4.319 3.960 0.000 0.000 0.098 116 G C 0.759 175.774 174.900 0.192 0.000 1.188 116 G CA 0.081 45.289 45.100 0.181 0.000 1.237 116 G HN 0.955 nan 8.290 nan 0.000 0.596 117 L N 1.649 122.960 121.223 0.147 0.000 2.362 117 L HA 0.069 4.409 4.340 0.000 0.000 0.219 117 L C 2.273 179.164 176.870 0.036 0.000 1.134 117 L CA 1.896 56.781 54.840 0.075 0.000 0.807 117 L CB -0.560 41.441 42.059 -0.097 0.000 0.927 117 L HN 0.686 nan 8.230 nan 0.000 0.447 118 D N -1.868 118.558 120.400 0.043 0.000 2.371 118 D HA -0.171 4.469 4.640 0.000 0.000 0.221 118 D C 0.565 176.887 176.300 0.036 0.000 0.986 118 D CA 0.338 54.350 54.000 0.020 0.000 0.899 118 D CB -0.311 40.505 40.800 0.026 0.000 0.902 118 D HN 0.146 nan 8.370 nan 0.000 0.530 119 N N -0.791 117.953 118.700 0.074 0.000 2.708 119 N HA -0.177 4.563 4.740 0.000 0.000 0.251 119 N C -0.841 174.715 175.510 0.077 0.000 1.123 119 N CA 0.921 54.026 53.050 0.091 0.000 0.739 119 N CB -1.409 37.129 38.487 0.086 0.000 1.113 119 N HN 0.510 nan 8.380 nan 0.000 0.561 120 I N -1.082 119.503 120.570 0.025 0.000 2.846 120 I HA 0.392 4.562 4.170 0.000 0.000 0.307 120 I C -0.043 176.015 176.117 -0.099 0.000 1.053 120 I CA -0.982 60.281 61.300 -0.061 0.000 1.050 120 I CB 2.383 40.335 38.000 -0.080 0.000 1.239 120 I HN 0.063 nan 8.210 nan 0.000 0.439 121 C N 3.346 122.496 119.300 -0.250 0.000 2.335 121 C HA 0.564 5.024 4.460 0.000 0.000 0.318 121 C C -0.009 174.785 174.990 -0.328 0.000 1.150 121 C CA -0.263 58.589 59.018 -0.277 0.000 1.466 121 C CB -0.453 27.035 27.740 -0.420 0.000 2.024 121 C HN 0.738 nan 8.230 nan 0.000 0.429 122 S N 6.738 122.300 115.700 -0.230 0.000 2.438 122 S HA 0.548 5.018 4.470 0.000 0.000 0.293 122 S C -0.024 174.270 174.600 -0.511 0.000 1.141 122 S CA -0.473 57.502 58.200 -0.375 0.000 1.080 122 S CB 0.423 63.423 63.200 -0.333 0.000 0.978 122 S HN 0.668 nan 8.310 nan 0.000 0.479 123 I N 3.123 123.391 120.570 -0.503 0.000 2.499 123 I HA 0.339 4.509 4.170 0.000 0.000 0.296 123 I C -0.736 175.084 176.117 -0.496 0.000 0.992 123 I CA -0.587 60.550 61.300 -0.270 0.000 1.297 123 I CB 0.353 38.296 38.000 -0.095 0.000 1.410 123 I HN 0.597 nan 8.210 nan 0.000 0.507 124 Y N 2.513 122.903 120.300 0.151 0.000 2.327 124 Y HA 0.250 4.800 4.550 0.000 0.000 0.325 124 Y C 0.267 176.247 175.900 0.133 0.000 0.999 124 Y CA -0.912 57.241 58.100 0.088 0.000 1.195 124 Y CB 1.144 39.600 38.460 -0.007 0.000 1.132 124 Y HN 0.538 nan 8.280 nan 0.000 0.455 125 N N 3.798 122.636 118.700 0.232 0.000 2.405 125 N HA 0.179 4.919 4.740 0.000 0.000 0.260 125 N C 0.077 175.527 175.510 -0.099 0.000 1.152 125 N CA 0.038 53.101 53.050 0.022 0.000 0.948 125 N CB 0.598 39.102 38.487 0.029 0.000 1.111 125 N HN 0.781 nan 8.380 nan 0.000 0.485 126 L N 2.283 123.403 121.223 -0.171 0.000 2.592 126 L HA 0.192 4.532 4.340 0.000 0.000 0.227 126 L C 1.685 178.497 176.870 -0.096 0.000 1.127 126 L CA 0.197 54.926 54.840 -0.184 0.000 0.884 126 L CB -0.105 41.883 42.059 -0.118 0.000 1.065 126 L HN 0.543 nan 8.230 nan 0.000 0.457 127 K N -0.164 120.143 120.400 -0.155 0.000 2.431 127 K HA 0.099 4.419 4.320 0.000 0.000 0.213 127 K C 1.589 178.130 176.600 -0.099 0.000 1.258 127 K CA 0.865 57.091 56.287 -0.102 0.000 0.845 127 K CB -0.266 32.165 32.500 -0.115 0.000 1.498 127 K HN -0.176 nan 8.250 nan 0.000 0.451 128 T N 1.862 116.326 114.554 -0.150 0.000 3.202 128 T HA 0.013 4.363 4.350 0.000 0.000 0.267 128 T C -0.124 174.549 174.700 -0.046 0.000 1.183 128 T CA 0.782 62.831 62.100 -0.086 0.000 1.055 128 T CB -0.424 68.396 68.868 -0.081 0.000 0.898 128 T HN 0.103 nan 8.240 nan 0.000 0.555 129 R N 1.537 122.007 120.500 -0.049 0.000 2.507 129 R HA 0.243 4.583 4.340 0.000 0.000 0.298 129 R C -0.763 175.524 176.300 -0.021 0.000 1.087 129 R CA -0.571 55.514 56.100 -0.026 0.000 0.917 129 R CB 1.539 31.826 30.300 -0.021 0.000 1.173 129 R HN 0.133 nan 8.270 nan 0.000 0.472 130 E N 2.126 122.320 120.200 -0.009 0.000 2.316 130 E HA 0.177 4.527 4.350 0.000 0.000 0.275 130 E C 0.745 177.348 176.600 0.005 0.000 1.029 130 E CA 1.220 57.621 56.400 0.002 0.000 0.871 130 E CB 1.153 30.854 29.700 0.002 0.000 1.022 130 E HN 0.733 nan 8.360 nan 0.000 0.418 131 G N 5.760 114.571 108.800 0.018 0.000 4.766 131 G HA2 -0.389 3.571 3.960 0.000 0.000 0.314 131 G HA3 -0.389 3.571 3.960 0.000 0.000 0.314 131 G C 0.442 175.346 174.900 0.007 0.000 1.427 131 G CA 0.378 45.488 45.100 0.017 0.000 1.024 131 G HN 0.661 nan 8.290 nan 0.000 0.754 132 N N 1.303 120.001 118.700 -0.003 0.000 2.406 132 N HA 0.344 5.084 4.740 0.000 0.000 0.274 132 N C -0.228 175.270 175.510 -0.020 0.000 1.249 132 N CA 0.786 53.831 53.050 -0.010 0.000 0.951 132 N CB 0.915 39.398 38.487 -0.006 0.000 1.241 132 N HN 0.930 nan 8.380 nan 0.000 0.485 133 V N 5.483 125.372 119.914 -0.041 0.000 2.333 133 V HA 0.683 4.803 4.120 0.000 0.000 0.274 133 V C -0.779 175.307 176.094 -0.013 0.000 1.028 133 V CA -0.450 61.807 62.300 -0.072 0.000 0.851 133 V CB 0.110 31.800 31.823 -0.223 0.000 1.000 133 V HN 0.849 nan 8.190 nan 0.000 0.456 134 R N 4.055 124.585 120.500 0.051 0.000 2.781 134 R HA 0.565 4.905 4.340 0.000 0.000 0.269 134 R C -0.718 175.673 176.300 0.151 0.000 1.025 134 R CA -0.755 55.424 56.100 0.131 0.000 0.914 134 R CB 1.102 31.440 30.300 0.064 0.000 1.236 134 R HN 0.394 nan 8.270 nan 0.000 0.465 135 V N 1.907 121.888 119.914 0.113 0.000 2.486 135 V HA 0.023 4.143 4.120 0.000 0.000 0.290 135 V C -0.093 175.915 176.094 -0.143 0.000 0.991 135 V CA 0.934 63.085 62.300 -0.248 0.000 1.142 135 V CB 0.061 31.685 31.823 -0.331 0.000 0.926 135 V HN 0.846 nan 8.190 nan 0.000 0.472 136 S N 6.023 121.647 115.700 -0.126 0.000 2.575 136 S HA 0.340 4.810 4.470 0.000 0.000 0.215 136 S C 0.331 174.879 174.600 -0.088 0.000 0.966 136 S CA -0.207 57.963 58.200 -0.050 0.000 0.911 136 S CB -0.134 63.092 63.200 0.044 0.000 0.780 136 S HN 0.819 nan 8.310 nan 0.000 0.514 137 R N 1.442 121.840 120.500 -0.170 0.000 2.764 137 R HA 0.232 4.572 4.340 0.000 0.000 0.250 137 R C -2.420 173.726 176.300 -0.258 0.000 1.122 137 R CA -0.078 55.913 56.100 -0.181 0.000 1.022 137 R CB 0.555 30.758 30.300 -0.161 0.000 1.266 137 R HN 0.059 nan 8.270 nan 0.000 0.454 138 E N 4.303 124.366 120.200 -0.229 0.000 2.191 138 E HA 0.390 4.740 4.350 0.000 0.000 0.263 138 E C -0.679 175.738 176.600 -0.305 0.000 0.881 138 E CA -0.721 55.524 56.400 -0.259 0.000 0.757 138 E CB 1.636 31.227 29.700 -0.183 0.000 1.147 138 E HN 0.424 nan 8.360 nan 0.000 0.414 139 L N 2.901 123.837 121.223 -0.479 0.000 2.268 139 L HA 0.534 4.874 4.340 0.000 0.000 0.289 139 L C -0.004 176.485 176.870 -0.634 0.000 1.064 139 L CA -0.530 53.836 54.840 -0.790 0.000 0.824 139 L CB 0.858 41.990 42.059 -1.545 0.000 1.202 139 L HN 0.460 nan 8.230 nan 0.000 0.433 140 A N 2.179 124.832 122.820 -0.279 0.000 2.324 140 A HA 0.881 5.201 4.320 0.000 0.000 0.330 140 A C 0.661 178.369 177.584 0.206 0.000 1.165 140 A CA 0.385 52.396 52.037 -0.044 0.000 0.813 140 A CB 1.520 20.506 19.000 -0.023 0.000 1.197 140 A HN 0.854 nan 8.150 nan 0.000 0.484 141 G N 0.370 109.300 108.800 0.218 0.000 4.197 141 G HA2 0.032 3.992 3.960 0.000 0.000 0.197 141 G HA3 0.032 3.992 3.960 0.000 0.000 0.197 141 G C 0.062 175.022 174.900 0.100 0.000 1.033 141 G CA -0.298 44.905 45.100 0.172 0.000 0.876 141 G HN 0.834 nan 8.290 nan 0.000 0.314 142 H N 1.873 121.070 119.070 0.213 0.000 3.001 142 H HA 0.334 4.890 4.556 0.000 0.000 0.334 142 H C 1.266 176.622 175.328 0.047 0.000 1.034 142 H CA 0.997 57.105 56.048 0.100 0.000 1.420 142 H CB 1.171 30.999 29.762 0.110 0.000 1.405 142 H HN 0.257 nan 8.280 nan 0.000 0.593 143 T N 0.738 115.390 114.554 0.162 0.000 3.251 143 T HA 0.368 4.718 4.350 0.000 0.000 0.259 143 T C 0.669 175.396 174.700 0.044 0.000 0.998 143 T CA -0.132 62.016 62.100 0.079 0.000 0.905 143 T CB -0.000 68.900 68.868 0.053 0.000 1.067 143 T HN 0.677 nan 8.240 nan 0.000 0.569 144 G N 0.871 109.685 108.800 0.024 0.000 2.698 144 G HA2 0.498 4.458 3.960 0.000 0.000 0.293 144 G HA3 0.498 4.458 3.960 0.000 0.000 0.293 144 G C -0.882 173.961 174.900 -0.096 0.000 1.437 144 G CA -1.235 43.830 45.100 -0.059 0.000 0.852 144 G HN 0.407 nan 8.290 nan 0.000 0.499 145 Y N -0.067 120.240 120.300 0.011 0.000 2.890 145 Y HA 0.396 4.946 4.550 0.000 0.000 0.341 145 Y C 0.314 176.217 175.900 0.005 0.000 1.269 145 Y CA -1.025 57.086 58.100 0.019 0.000 1.517 145 Y CB 0.471 38.950 38.460 0.031 0.000 1.314 145 Y HN 0.423 nan 8.280 nan 0.000 0.622 146 L N 4.484 125.800 121.223 0.155 0.000 2.278 146 L HA 0.281 4.621 4.340 0.000 0.000 0.287 146 L C 0.806 177.796 176.870 0.200 0.000 1.072 146 L CA 0.572 55.463 54.840 0.084 0.000 0.819 146 L CB 0.495 42.611 42.059 0.094 0.000 1.176 146 L HN 0.930 nan 8.230 nan 0.000 0.435 147 S N 2.885 118.665 115.700 0.133 0.000 2.441 147 S HA 0.132 4.602 4.470 0.000 0.000 0.224 147 S C 0.709 175.386 174.600 0.127 0.000 1.043 147 S CA 0.265 58.597 58.200 0.220 0.000 0.948 147 S CB -0.207 63.121 63.200 0.212 0.000 0.810 147 S HN 0.706 nan 8.310 nan 0.000 0.504 148 C N 1.249 120.590 119.300 0.068 0.000 3.241 148 C HA 0.753 5.213 4.460 0.000 0.000 0.348 148 C C -1.464 173.532 174.990 0.011 0.000 1.180 148 C CA -0.757 58.287 59.018 0.044 0.000 1.273 148 C CB 0.697 28.465 27.740 0.046 0.000 1.620 148 C HN 0.891 nan 8.230 nan 0.000 0.510 149 C N 4.861 124.146 119.300 -0.024 0.000 2.880 149 C HA 0.954 5.414 4.460 0.000 0.000 0.320 149 C C -1.162 173.761 174.990 -0.111 0.000 1.176 149 C CA -0.570 58.403 59.018 -0.075 0.000 1.390 149 C CB 1.727 29.397 27.740 -0.116 0.000 1.846 149 C HN 1.016 nan 8.230 nan 0.000 0.478 150 R N 1.746 122.173 120.500 -0.122 0.000 2.538 150 R HA 0.477 4.817 4.340 0.000 0.000 0.292 150 R C -1.520 174.762 176.300 -0.029 0.000 1.008 150 R CA -0.800 55.264 56.100 -0.059 0.000 0.896 150 R CB 1.434 31.731 30.300 -0.005 0.000 1.187 150 R HN 0.843 nan 8.270 nan 0.000 0.440 151 F N 2.986 122.972 119.950 0.061 0.000 2.541 151 F HA -0.000 4.527 4.527 0.000 0.000 0.378 151 F C 1.622 177.461 175.800 0.065 0.000 1.068 151 F CA 0.070 58.114 58.000 0.073 0.000 1.199 151 F CB 0.544 39.622 39.000 0.130 0.000 1.091 151 F HN 0.416 nan 8.300 nan 0.000 0.555 152 L N 2.407 123.787 121.223 0.261 0.000 2.127 152 L HA 0.056 4.396 4.340 0.000 0.000 0.203 152 L C 0.816 177.793 176.870 0.180 0.000 1.080 152 L CA 1.208 56.145 54.840 0.163 0.000 0.768 152 L CB -0.425 41.693 42.059 0.099 0.000 0.924 152 L HN 0.703 nan 8.230 nan 0.000 0.444 153 D N -4.288 116.247 120.400 0.225 0.000 2.865 153 D HA 0.001 4.641 4.640 0.000 0.000 0.343 153 D C -0.242 176.130 176.300 0.120 0.000 1.372 153 D CA -0.373 53.710 54.000 0.138 0.000 0.862 153 D CB 0.379 41.232 40.800 0.087 0.000 1.425 153 D HN -0.284 nan 8.370 nan 0.000 0.501 154 D N -0.330 120.072 120.400 0.003 0.000 2.158 154 D HA -0.150 4.490 4.640 0.000 0.000 0.197 154 D C 1.193 177.393 176.300 -0.166 0.000 0.995 154 D CA 1.599 55.503 54.000 -0.160 0.000 0.846 154 D CB -0.283 40.503 40.800 -0.023 0.000 0.941 154 D HN 0.404 nan 8.370 nan 0.000 0.456 155 N N -0.426 118.257 118.700 -0.028 0.000 2.214 155 N HA 0.024 4.764 4.740 0.000 0.000 0.214 155 N C -0.878 174.662 175.510 0.050 0.000 1.132 155 N CA 0.035 53.078 53.050 -0.012 0.000 0.856 155 N CB 0.471 38.956 38.487 -0.004 0.000 1.020 155 N HN 0.039 nan 8.380 nan 0.000 0.509 156 Q N 0.454 120.318 119.800 0.107 0.000 2.289 156 Q HA 0.429 4.769 4.340 0.000 0.000 0.270 156 Q C -1.611 174.470 176.000 0.135 0.000 1.038 156 Q CA -0.515 55.356 55.803 0.114 0.000 0.812 156 Q CB 2.881 31.675 28.738 0.094 0.000 1.300 156 Q HN 0.198 nan 8.270 nan 0.000 0.427 157 I N 1.658 122.272 120.570 0.072 0.000 2.752 157 I HA 0.507 4.677 4.170 0.000 0.000 0.295 157 I C -1.657 174.507 176.117 0.079 0.000 1.219 157 I CA -1.011 60.260 61.300 -0.048 0.000 1.030 157 I CB 2.116 39.894 38.000 -0.370 0.000 1.259 157 I HN 0.458 nan 8.210 nan 0.000 0.423 158 V N 6.499 126.390 119.914 -0.037 0.000 2.581 158 V HA 0.792 4.912 4.120 0.000 0.000 0.303 158 V C -0.318 175.756 176.094 -0.033 0.000 1.041 158 V CA 0.204 62.458 62.300 -0.076 0.000 0.907 158 V CB 2.088 33.648 31.823 -0.437 0.000 0.994 158 V HN 0.889 nan 8.190 nan 0.000 0.442 159 T N 2.411 117.035 114.554 0.117 0.000 2.906 159 T HA 0.775 5.125 4.350 0.000 0.000 0.295 159 T C -0.421 174.351 174.700 0.121 0.000 1.075 159 T CA -0.232 61.962 62.100 0.158 0.000 1.005 159 T CB 1.740 70.836 68.868 0.380 0.000 1.136 159 T HN 1.106 nan 8.240 nan 0.000 0.498 160 S N 0.461 116.178 115.700 0.028 0.000 2.568 160 S HA 0.860 5.330 4.470 0.000 0.000 0.302 160 S C -0.497 173.968 174.600 -0.224 0.000 1.082 160 S CA -0.730 57.438 58.200 -0.054 0.000 1.009 160 S CB 1.706 64.911 63.200 0.008 0.000 1.069 160 S HN 1.222 nan 8.310 nan 0.000 0.500 161 S N -0.056 115.414 115.700 -0.383 0.000 2.570 161 S HA 0.617 5.087 4.470 0.000 0.000 0.270 161 S C 0.950 175.209 174.600 -0.569 0.000 1.149 161 S CA -0.193 57.666 58.200 -0.569 0.000 0.837 161 S CB 0.931 63.548 63.200 -0.971 0.000 1.124 161 S HN 1.290 nan 8.310 nan 0.000 0.465 162 G N 1.562 109.763 108.800 -0.998 0.000 2.535 162 G HA2 -0.113 3.847 3.960 0.000 0.000 0.218 162 G HA3 -0.113 3.847 3.960 0.000 0.000 0.218 162 G C 0.876 175.554 174.900 -0.370 0.000 1.122 162 G CA 1.003 45.547 45.100 -0.926 0.000 0.769 162 G HN 0.900 nan 8.290 nan 0.000 0.549 163 D N -0.082 120.129 120.400 -0.314 0.000 2.378 163 D HA -0.035 4.605 4.640 0.000 0.000 0.227 163 D C 0.833 177.091 176.300 -0.070 0.000 1.012 163 D CA 1.059 54.983 54.000 -0.127 0.000 0.905 163 D CB -0.795 39.971 40.800 -0.056 0.000 0.895 163 D HN 0.172 nan 8.370 nan 0.000 0.532 164 T N -1.465 113.032 114.554 -0.094 0.000 5.377 164 T HA -0.157 4.193 4.350 0.000 0.000 0.273 164 T C 0.298 175.027 174.700 0.049 0.000 2.061 164 T CA 1.171 63.272 62.100 0.001 0.000 3.492 164 T CB -2.699 66.195 68.868 0.044 0.000 1.062 164 T HN 0.783 nan 8.240 nan 0.000 1.051 165 T N -2.079 112.465 114.554 -0.017 0.000 2.900 165 T HA 0.697 5.047 4.350 0.000 0.000 0.303 165 T C -0.158 174.544 174.700 0.002 0.000 1.142 165 T CA -0.765 61.352 62.100 0.027 0.000 1.007 165 T CB 2.073 70.981 68.868 0.067 0.000 1.156 165 T HN 0.286 nan 8.240 nan 0.000 0.490 166 C N 1.641 120.965 119.300 0.041 0.000 2.399 166 C HA 1.033 5.493 4.460 0.000 0.000 0.348 166 C C 0.448 175.586 174.990 0.247 0.000 1.183 166 C CA -0.209 58.871 59.018 0.105 0.000 2.023 166 C CB 0.754 28.494 27.740 0.000 0.000 2.361 166 C HN 1.285 nan 8.230 nan 0.000 0.521 167 A N 1.836 124.776 122.820 0.201 0.000 2.520 167 A HA 0.713 5.033 4.320 0.000 0.000 0.298 167 A C -1.491 175.972 177.584 -0.201 0.000 1.051 167 A CA -0.352 51.612 52.037 -0.122 0.000 0.690 167 A CB 1.000 19.636 19.000 -0.607 0.000 1.281 167 A HN 0.895 nan 8.150 nan 0.000 0.402 168 L N 1.937 123.011 121.223 -0.247 0.000 2.282 168 L HA 0.639 4.979 4.340 0.000 0.000 0.288 168 L C -1.482 175.205 176.870 -0.304 0.000 1.033 168 L CA -0.450 54.319 54.840 -0.119 0.000 0.807 168 L CB 0.804 42.881 42.059 0.030 0.000 1.209 168 L HN 0.875 nan 8.230 nan 0.000 0.423 169 W N 3.261 124.514 121.300 -0.079 0.000 2.719 169 W HA 0.361 5.021 4.660 0.000 0.000 0.352 169 W C -0.212 176.264 176.519 -0.071 0.000 1.085 169 W CA -0.591 56.699 57.345 -0.093 0.000 1.187 169 W CB 0.918 30.307 29.460 -0.119 0.000 1.417 169 W HN 0.357 nan 8.180 nan 0.000 0.557 170 D N 2.768 123.286 120.400 0.197 0.000 2.427 170 D HA 0.103 4.743 4.640 0.000 0.000 0.226 170 D C 1.042 177.391 176.300 0.081 0.000 1.076 170 D CA -0.392 53.665 54.000 0.095 0.000 0.849 170 D CB 1.002 41.833 40.800 0.052 0.000 1.052 170 D HN 0.561 nan 8.370 nan 0.000 0.515 171 I N 1.513 122.103 120.570 0.033 0.000 2.264 171 I HA -0.212 3.958 4.170 0.000 0.000 0.248 171 I C 1.469 177.568 176.117 -0.030 0.000 1.111 171 I CA 1.028 62.310 61.300 -0.030 0.000 1.382 171 I CB -0.033 37.916 38.000 -0.085 0.000 1.060 171 I HN 0.249 nan 8.210 nan 0.000 0.418 172 E N 1.201 121.392 120.200 -0.014 0.000 2.058 172 E HA -0.209 4.141 4.350 0.000 0.000 0.194 172 E C 2.214 178.811 176.600 -0.004 0.000 0.997 172 E CA 2.347 58.741 56.400 -0.010 0.000 0.801 172 E CB -0.258 29.442 29.700 -0.001 0.000 0.746 172 E HN 0.786 nan 8.360 nan 0.000 0.450 173 T N -3.242 111.318 114.554 0.010 0.000 3.067 173 T HA 0.210 4.560 4.350 0.000 0.000 0.257 173 T C 1.613 176.329 174.700 0.026 0.000 1.105 173 T CA 0.450 62.559 62.100 0.014 0.000 1.104 173 T CB 0.487 69.364 68.868 0.015 0.000 0.925 173 T HN 0.326 nan 8.240 nan 0.000 0.498 174 G N 0.836 109.659 108.800 0.039 0.000 2.168 174 G HA2 -0.262 3.698 3.960 0.000 0.000 0.263 174 G HA3 -0.262 3.698 3.960 0.000 0.000 0.263 174 G C -0.126 174.889 174.900 0.192 0.000 0.977 174 G CA 0.185 45.320 45.100 0.057 0.000 0.659 174 G HN 0.647 nan 8.290 nan 0.000 0.533 175 Q N -0.276 119.616 119.800 0.154 0.000 2.243 175 Q HA 0.549 4.889 4.340 0.000 0.000 0.252 175 Q C 0.399 176.444 176.000 0.075 0.000 0.909 175 Q CA -0.266 55.605 55.803 0.113 0.000 0.922 175 Q CB 1.082 29.830 28.738 0.017 0.000 1.215 175 Q HN 0.442 nan 8.270 nan 0.000 0.427 176 Q N 1.695 121.388 119.800 -0.178 0.000 2.409 176 Q HA 0.024 4.364 4.340 0.000 0.000 0.240 176 Q C 0.017 175.775 176.000 -0.402 0.000 1.226 176 Q CA 0.103 55.505 55.803 -0.667 0.000 0.895 176 Q CB 0.258 28.398 28.738 -0.997 0.000 1.491 176 Q HN 0.797 nan 8.270 nan 0.000 0.509 177 T N 1.457 115.844 114.554 -0.279 0.000 2.665 177 T HA -0.099 4.251 4.350 0.000 0.000 0.268 177 T C 0.373 174.917 174.700 -0.261 0.000 1.035 177 T CA 1.601 63.585 62.100 -0.194 0.000 1.151 177 T CB 0.077 68.880 68.868 -0.109 0.000 0.862 177 T HN 0.502 nan 8.240 nan 0.000 0.438 178 T N 1.293 115.629 114.554 -0.364 0.000 2.900 178 T HA 0.544 4.894 4.350 0.000 0.000 0.295 178 T C -0.737 173.550 174.700 -0.688 0.000 1.044 178 T CA -0.764 61.037 62.100 -0.498 0.000 0.995 178 T CB 2.252 70.799 68.868 -0.535 0.000 1.072 178 T HN -0.016 nan 8.240 nan 0.000 0.473 179 T N 2.083 116.208 114.554 -0.714 0.000 2.856 179 T HA 0.657 5.007 4.350 0.000 0.000 0.283 179 T C -1.154 173.091 174.700 -0.759 0.000 1.008 179 T CA -0.519 61.223 62.100 -0.596 0.000 0.997 179 T CB 0.538 69.199 68.868 -0.345 0.000 0.992 179 T HN 0.393 nan 8.240 nan 0.000 0.454 180 F N 2.453 122.236 119.950 -0.278 0.000 2.382 180 F HA 0.468 4.995 4.527 0.000 0.000 0.361 180 F C 0.828 176.391 175.800 -0.395 0.000 1.109 180 F CA -0.869 56.826 58.000 -0.508 0.000 1.031 180 F CB 1.424 39.732 39.000 -1.154 0.000 1.234 180 F HN 0.498 nan 8.300 nan 0.000 0.445 181 T N -1.018 113.617 114.554 0.134 0.000 2.841 181 T HA 0.788 5.138 4.350 0.000 0.000 0.283 181 T C 0.354 175.318 174.700 0.440 0.000 1.000 181 T CA -0.260 61.983 62.100 0.238 0.000 0.977 181 T CB 1.952 70.888 68.868 0.113 0.000 0.979 181 T HN 0.760 nan 8.240 nan 0.000 0.446 182 G N 1.094 110.121 108.800 0.379 0.000 4.062 182 G HA2 0.060 4.020 3.960 0.000 0.000 0.171 182 G HA3 0.060 4.020 3.960 0.000 0.000 0.171 182 G C -0.181 174.785 174.900 0.109 0.000 0.858 182 G CA -0.604 44.601 45.100 0.175 0.000 0.924 182 G HN 0.848 nan 8.290 nan 0.000 0.359 183 H N 1.520 120.738 119.070 0.247 0.000 2.815 183 H HA 0.381 4.937 4.556 0.000 0.000 0.350 183 H C 1.331 176.717 175.328 0.098 0.000 1.080 183 H CA 1.022 57.159 56.048 0.148 0.000 1.433 183 H CB 1.396 31.266 29.762 0.180 0.000 1.432 183 H HN 0.185 nan 8.280 nan 0.000 0.592 184 T N 0.290 114.970 114.554 0.211 0.000 3.176 184 T HA 0.344 4.694 4.350 0.000 0.000 0.263 184 T C 0.673 175.429 174.700 0.093 0.000 1.021 184 T CA -0.164 62.008 62.100 0.120 0.000 0.905 184 T CB 0.089 69.008 68.868 0.086 0.000 1.057 184 T HN 0.632 nan 8.240 nan 0.000 0.558 185 G N -0.003 108.854 108.800 0.095 0.000 2.690 185 G HA2 0.525 4.485 3.960 0.000 0.000 0.293 185 G HA3 0.525 4.485 3.960 0.000 0.000 0.293 185 G C -1.801 173.107 174.900 0.013 0.000 1.399 185 G CA -0.928 44.198 45.100 0.043 0.000 0.890 185 G HN 0.089 nan 8.290 nan 0.000 0.485 186 D N 0.634 121.041 120.400 0.011 0.000 2.520 186 D HA 0.212 4.852 4.640 0.000 0.000 0.243 186 D C 0.980 177.250 176.300 -0.049 0.000 1.160 186 D CA 0.316 54.303 54.000 -0.021 0.000 0.877 186 D CB 1.158 42.001 40.800 0.071 0.000 1.150 186 D HN 0.163 nan 8.370 nan 0.000 0.494 187 V N 3.723 123.580 119.914 -0.094 0.000 2.715 187 V HA 0.005 4.125 4.120 0.000 0.000 0.299 187 V C 1.265 177.336 176.094 -0.038 0.000 1.054 187 V CA -0.061 62.187 62.300 -0.087 0.000 1.077 187 V CB 1.160 32.961 31.823 -0.037 0.000 0.972 187 V HN 0.531 nan 8.190 nan 0.000 0.484 188 M N 2.026 121.621 119.600 -0.007 0.000 2.538 188 M HA 0.228 4.708 4.480 0.000 0.000 0.259 188 M C 0.505 176.837 176.300 0.053 0.000 1.217 188 M CA 0.455 55.789 55.300 0.055 0.000 1.131 188 M CB 0.261 32.884 32.600 0.038 0.000 1.382 188 M HN 0.870 nan 8.290 nan 0.000 0.520 189 S N 0.853 116.576 115.700 0.039 0.000 2.611 189 S HA 0.798 5.268 4.470 0.000 0.000 0.268 189 S C -1.070 173.586 174.600 0.093 0.000 1.156 189 S CA -1.147 57.089 58.200 0.059 0.000 0.817 189 S CB 2.046 65.276 63.200 0.049 0.000 1.122 189 S HN 0.199 nan 8.310 nan 0.000 0.466 190 L N -2.346 118.946 121.223 0.115 0.000 2.479 190 L HA 1.033 5.373 4.340 0.000 0.000 0.255 190 L C -0.642 176.341 176.870 0.188 0.000 1.026 190 L CA -0.715 54.244 54.840 0.199 0.000 0.842 190 L CB 1.514 43.726 42.059 0.255 0.000 1.444 190 L HN 0.871 nan 8.230 nan 0.000 0.409 191 S N 0.441 116.309 115.700 0.280 0.000 2.603 191 S HA 0.746 5.216 4.470 0.000 0.000 0.274 191 S C -0.978 173.902 174.600 0.466 0.000 1.168 191 S CA -0.589 57.800 58.200 0.314 0.000 0.963 191 S CB 0.668 64.051 63.200 0.306 0.000 1.078 191 S HN 0.749 nan 8.310 nan 0.000 0.477 192 L N 3.464 124.881 121.223 0.323 0.000 2.453 192 L HA 0.647 4.987 4.340 0.000 0.000 0.261 192 L C 0.975 177.844 176.870 -0.001 0.000 1.179 192 L CA -0.606 54.367 54.840 0.221 0.000 0.813 192 L CB 0.616 42.740 42.059 0.108 0.000 1.110 192 L HN 0.754 nan 8.230 nan 0.000 0.466 193 A N 2.395 125.006 122.820 -0.348 0.000 2.287 193 A HA 0.426 4.746 4.320 0.000 0.000 0.273 193 A C -1.736 175.632 177.584 -0.359 0.000 1.091 193 A CA -1.262 50.213 52.037 -0.937 0.000 0.817 193 A CB 0.033 18.539 19.000 -0.823 0.000 1.069 193 A HN 0.613 nan 8.150 nan 0.000 0.492 194 P HA -0.189 nan 4.420 nan 0.000 0.217 194 P C 0.325 177.584 177.300 -0.068 0.000 1.148 194 P CA 2.006 65.039 63.100 -0.113 0.000 0.828 194 P CB 0.004 31.653 31.700 -0.085 0.000 0.783 195 D N -3.856 116.495 120.400 -0.083 0.000 2.305 195 D HA -0.037 4.603 4.640 0.000 0.000 0.206 195 D C 0.567 176.861 176.300 -0.010 0.000 0.974 195 D CA 0.856 54.838 54.000 -0.030 0.000 0.871 195 D CB -0.939 39.850 40.800 -0.017 0.000 0.947 195 D HN -0.091 nan 8.370 nan 0.000 0.516 196 T N -1.221 113.315 114.554 -0.029 0.000 7.679 196 T HA -0.315 4.035 4.350 0.000 0.000 0.300 196 T C 1.189 175.922 174.700 0.055 0.000 2.098 196 T CA 1.125 63.235 62.100 0.016 0.000 3.313 196 T CB -1.543 67.347 68.868 0.037 0.000 1.898 196 T HN 0.381 nan 8.240 nan 0.000 1.144 197 R N 0.558 121.089 120.500 0.051 0.000 2.237 197 R HA 0.221 4.561 4.340 0.000 0.000 0.219 197 R C 0.428 176.810 176.300 0.137 0.000 1.080 197 R CA 0.875 57.027 56.100 0.088 0.000 0.995 197 R CB 0.019 30.360 30.300 0.069 0.000 0.875 197 R HN 0.474 nan 8.270 nan 0.000 0.462 198 L N -0.504 120.799 121.223 0.133 0.000 2.409 198 L HA 0.515 4.855 4.340 0.000 0.000 0.255 198 L C -0.990 176.063 176.870 0.304 0.000 1.027 198 L CA -1.345 53.622 54.840 0.212 0.000 0.834 198 L CB 2.069 44.228 42.059 0.166 0.000 1.426 198 L HN -0.106 nan 8.230 nan 0.000 0.411 199 F N -0.003 120.041 119.950 0.157 0.000 2.711 199 F HA 0.852 5.379 4.527 0.000 0.000 0.313 199 F C -1.947 174.028 175.800 0.291 0.000 1.141 199 F CA -1.084 57.047 58.000 0.218 0.000 0.941 199 F CB 1.534 40.559 39.000 0.041 0.000 1.349 199 F HN 0.163 nan 8.300 nan 0.000 0.464 200 V N 2.133 122.135 119.914 0.147 0.000 2.709 200 V HA 0.824 4.944 4.120 0.000 0.000 0.308 200 V C -1.149 174.918 176.094 -0.045 0.000 1.062 200 V CA 0.122 62.290 62.300 -0.221 0.000 0.901 200 V CB 2.080 33.467 31.823 -0.726 0.000 1.003 200 V HN 1.343 nan 8.190 nan 0.000 0.425 201 S N 4.107 119.831 115.700 0.039 0.000 2.566 201 S HA 0.903 5.373 4.470 0.000 0.000 0.298 201 S C -0.237 174.450 174.600 0.145 0.000 1.083 201 S CA -0.233 58.092 58.200 0.209 0.000 0.978 201 S CB 1.898 65.362 63.200 0.440 0.000 1.073 201 S HN 1.470 nan 8.310 nan 0.000 0.491 202 G N 0.182 109.009 108.800 0.045 0.000 2.487 202 G HA2 0.698 4.658 3.960 0.000 0.000 0.314 202 G HA3 0.698 4.658 3.960 0.000 0.000 0.314 202 G C -0.488 174.306 174.900 -0.176 0.000 1.267 202 G CA -0.672 44.400 45.100 -0.046 0.000 0.937 202 G HN 1.119 nan 8.290 nan 0.000 0.481 203 A N 1.355 123.932 122.820 -0.406 0.000 2.350 203 A HA 0.564 4.884 4.320 0.000 0.000 0.318 203 A C 1.154 178.616 177.584 -0.203 0.000 1.132 203 A CA -0.514 51.263 52.037 -0.434 0.000 0.811 203 A CB 0.988 19.416 19.000 -0.954 0.000 1.313 203 A HN 0.792 nan 8.150 nan 0.000 0.454 204 C N 0.739 119.973 119.300 -0.110 0.000 2.430 204 C HA -0.065 4.395 4.460 0.000 0.000 0.288 204 C C 1.561 176.542 174.990 -0.016 0.000 1.448 204 C CA 1.155 60.152 59.018 -0.036 0.000 1.784 204 C CB -1.268 26.477 27.740 0.009 0.000 1.776 204 C HN 0.835 nan 8.230 nan 0.000 0.547 205 D N 0.662 121.049 120.400 -0.022 0.000 2.332 205 D HA 0.152 4.792 4.640 0.000 0.000 0.244 205 D C 1.030 177.356 176.300 0.044 0.000 1.136 205 D CA 0.903 54.921 54.000 0.030 0.000 0.884 205 D CB -0.263 40.581 40.800 0.074 0.000 0.906 205 D HN 0.401 nan 8.370 nan 0.000 0.520 206 A N 0.264 123.100 122.820 0.026 0.000 2.791 206 A HA -0.125 4.195 4.320 0.000 0.000 0.292 206 A C 0.438 178.081 177.584 0.098 0.000 1.487 206 A CA 0.871 52.947 52.037 0.065 0.000 0.760 206 A CB -2.336 16.716 19.000 0.086 0.000 1.031 206 A HN 0.871 nan 8.150 nan 0.000 0.503 207 S N -1.826 113.924 115.700 0.083 0.000 2.541 207 S HA 0.905 5.375 4.470 0.000 0.000 0.271 207 S C -0.486 174.232 174.600 0.196 0.000 1.133 207 S CA 0.144 58.426 58.200 0.135 0.000 0.876 207 S CB 1.712 65.003 63.200 0.152 0.000 1.105 207 S HN 2.096 nan 8.310 nan 0.000 0.470 208 A N 2.276 125.195 122.820 0.165 0.000 2.324 208 A HA 0.850 5.170 4.320 0.000 0.000 0.330 208 A C -0.484 177.182 177.584 0.138 0.000 1.165 208 A CA -0.820 51.300 52.037 0.139 0.000 0.813 208 A CB 1.003 19.978 19.000 -0.042 0.000 1.197 208 A HN 0.808 nan 8.150 nan 0.000 0.484 209 K N 0.895 121.278 120.400 -0.028 0.000 2.378 209 K HA 0.522 4.842 4.320 0.000 0.000 0.252 209 K C -1.622 174.597 176.600 -0.635 0.000 0.931 209 K CA -0.699 55.305 56.287 -0.473 0.000 0.794 209 K CB 2.417 34.266 32.500 -1.085 0.000 1.181 209 K HN 0.533 nan 8.250 nan 0.000 0.425 210 L N 3.082 123.970 121.223 -0.557 0.000 2.275 210 L HA 0.505 4.846 4.340 0.000 0.000 0.288 210 L C -1.771 174.748 176.870 -0.585 0.000 1.046 210 L CA -0.001 54.606 54.840 -0.389 0.000 0.805 210 L CB 0.395 42.449 42.059 -0.009 0.000 1.193 210 L HN 0.509 nan 8.230 nan 0.000 0.426 211 W N 3.274 124.305 121.300 -0.449 0.000 2.736 211 W HA 0.398 5.058 4.660 0.000 0.000 0.335 211 W C -0.562 175.912 176.519 -0.075 0.000 1.059 211 W CA -0.744 56.407 57.345 -0.324 0.000 1.226 211 W CB 0.951 30.001 29.460 -0.684 0.000 1.416 211 W HN 0.420 nan 8.180 nan 0.000 0.505 212 D N 1.530 122.131 120.400 0.335 0.000 2.339 212 D HA 0.121 4.761 4.640 0.000 0.000 0.241 212 D C 0.903 177.465 176.300 0.437 0.000 1.183 212 D CA -0.026 54.153 54.000 0.298 0.000 0.859 212 D CB 1.791 42.722 40.800 0.218 0.000 1.067 212 D HN 0.211 nan 8.370 nan 0.000 0.484 213 V N 5.366 125.517 119.914 0.395 0.000 2.324 213 V HA -0.213 3.907 4.120 0.000 0.000 0.250 213 V C 2.587 178.888 176.094 0.344 0.000 1.060 213 V CA 1.446 64.008 62.300 0.437 0.000 1.042 213 V CB -0.497 31.488 31.823 0.269 0.000 0.650 213 V HN 0.582 nan 8.190 nan 0.000 0.450 214 R N 0.120 120.754 120.500 0.223 0.000 2.073 214 R HA -0.137 4.203 4.340 0.000 0.000 0.229 214 R C 2.270 178.644 176.300 0.124 0.000 1.120 214 R CA 1.961 58.147 56.100 0.143 0.000 0.967 214 R CB -0.323 30.040 30.300 0.105 0.000 0.862 214 R HN 0.694 nan 8.270 nan 0.000 0.436 215 E N -0.694 119.600 120.200 0.157 0.000 2.285 215 E HA -0.044 4.306 4.350 0.000 0.000 0.194 215 E C 0.297 176.969 176.600 0.121 0.000 0.997 215 E CA 0.701 57.174 56.400 0.121 0.000 0.845 215 E CB -0.032 29.743 29.700 0.124 0.000 0.782 215 E HN 0.535 nan 8.360 nan 0.000 0.491 216 G N 1.538 110.480 108.800 0.236 0.000 2.273 216 G HA2 -0.282 3.678 3.960 0.000 0.000 0.280 216 G HA3 -0.282 3.678 3.960 0.000 0.000 0.280 216 G C -0.066 174.978 174.900 0.239 0.000 1.047 216 G CA 1.015 46.161 45.100 0.077 0.000 0.869 216 G HN 0.216 nan 8.290 nan 0.000 0.502 217 M N -1.656 118.216 119.600 0.453 0.000 2.719 217 M HA 0.490 4.970 4.480 0.000 0.000 0.291 217 M C 0.166 176.716 176.300 0.416 0.000 1.264 217 M CA -0.840 54.694 55.300 0.390 0.000 0.811 217 M CB 2.290 34.995 32.600 0.175 0.000 1.756 217 M HN 0.249 nan 8.290 nan 0.000 0.464 218 C N 1.869 121.225 119.300 0.093 0.000 2.285 218 C HA 0.418 4.878 4.460 0.000 0.000 0.335 218 C C 1.452 176.294 174.990 -0.246 0.000 1.267 218 C CA -0.407 58.389 59.018 -0.369 0.000 1.762 218 C CB 0.105 27.451 27.740 -0.658 0.000 2.365 218 C HN 0.823 nan 8.230 nan 0.000 0.527 219 R N 2.675 123.023 120.500 -0.253 0.000 2.066 219 R HA 0.091 4.431 4.340 0.000 0.000 0.224 219 R C 0.383 176.552 176.300 -0.219 0.000 1.122 219 R CA 0.917 56.925 56.100 -0.152 0.000 0.974 219 R CB -0.306 29.951 30.300 -0.072 0.000 0.871 219 R HN 0.931 nan 8.270 nan 0.000 0.435 220 Q N -1.268 118.333 119.800 -0.332 0.000 2.527 220 Q HA 0.317 4.657 4.340 0.000 0.000 0.280 220 Q C -1.371 174.288 176.000 -0.569 0.000 0.977 220 Q CA -0.601 54.943 55.803 -0.433 0.000 0.837 220 Q CB 1.758 30.220 28.738 -0.461 0.000 1.454 220 Q HN -0.128 nan 8.270 nan 0.000 0.387 221 T N 0.895 115.100 114.554 -0.583 0.000 2.829 221 T HA 0.725 5.075 4.350 0.000 0.000 0.280 221 T C -1.559 172.808 174.700 -0.555 0.000 0.999 221 T CA -0.353 61.470 62.100 -0.461 0.000 0.983 221 T CB 0.491 69.176 68.868 -0.305 0.000 0.968 221 T HN 0.379 nan 8.240 nan 0.000 0.446 222 F N 2.852 122.712 119.950 -0.150 0.000 2.469 222 F HA 0.576 5.103 4.527 0.000 0.000 0.332 222 F C 1.086 176.807 175.800 -0.132 0.000 1.103 222 F CA -0.623 57.275 58.000 -0.170 0.000 0.979 222 F CB 2.237 40.994 39.000 -0.405 0.000 1.137 222 F HN 0.624 nan 8.300 nan 0.000 0.463 223 T N -1.404 113.229 114.554 0.131 0.000 2.926 223 T HA 0.867 5.217 4.350 0.000 0.000 0.289 223 T C 0.261 175.096 174.700 0.224 0.000 1.054 223 T CA -0.177 62.003 62.100 0.132 0.000 1.015 223 T CB 1.969 70.883 68.868 0.075 0.000 1.167 223 T HN 0.885 nan 8.240 nan 0.000 0.526 224 G N -0.270 108.631 108.800 0.169 0.000 4.332 224 G HA2 -0.008 3.952 3.960 0.000 0.000 0.198 224 G HA3 -0.008 3.952 3.960 0.000 0.000 0.198 224 G C -0.185 174.752 174.900 0.061 0.000 1.460 224 G CA -0.612 44.555 45.100 0.112 0.000 0.900 224 G HN 0.904 nan 8.290 nan 0.000 0.325 225 H N 2.915 122.080 119.070 0.158 0.000 3.001 225 H HA 0.223 4.779 4.556 0.000 0.000 0.334 225 H C 0.576 175.942 175.328 0.063 0.000 1.034 225 H CA 1.169 57.275 56.048 0.097 0.000 1.420 225 H CB 1.110 30.931 29.762 0.098 0.000 1.405 225 H HN 0.591 nan 8.280 nan 0.000 0.593 226 E N 1.675 121.979 120.200 0.174 0.000 2.405 226 E HA 0.224 4.574 4.350 0.000 0.000 0.214 226 E C -0.162 176.489 176.600 0.085 0.000 1.101 226 E CA -0.397 56.064 56.400 0.102 0.000 1.254 226 E CB 0.542 30.283 29.700 0.069 0.000 1.240 226 E HN 0.315 nan 8.360 nan 0.000 0.439 227 S N 1.119 116.874 115.700 0.092 0.000 2.669 227 S HA 0.122 4.592 4.470 0.000 0.000 0.266 227 S C -1.867 172.742 174.600 0.015 0.000 1.149 227 S CA -0.748 57.478 58.200 0.043 0.000 0.842 227 S CB 0.649 63.865 63.200 0.027 0.000 1.160 227 S HN 0.373 nan 8.310 nan 0.000 0.487 228 D N 1.551 121.941 120.400 -0.017 0.000 2.389 228 D HA 0.195 4.835 4.640 0.000 0.000 0.247 228 D C -0.104 176.128 176.300 -0.112 0.000 1.128 228 D CA -0.071 53.904 54.000 -0.043 0.000 0.884 228 D CB 0.359 41.144 40.800 -0.024 0.000 1.194 228 D HN 0.533 nan 8.370 nan 0.000 0.441 229 I N 2.365 122.862 120.570 -0.121 0.000 2.329 229 I HA 0.000 4.170 4.170 0.000 0.000 0.295 229 I C 1.089 177.139 176.117 -0.111 0.000 1.109 229 I CA -0.313 60.883 61.300 -0.173 0.000 1.297 229 I CB -0.162 37.780 38.000 -0.097 0.000 1.433 229 I HN 0.307 nan 8.210 nan 0.000 0.509 230 N N 4.076 122.702 118.700 -0.123 0.000 2.300 230 N HA 0.084 4.824 4.740 0.000 0.000 0.179 230 N C 0.425 175.903 175.510 -0.053 0.000 1.016 230 N CA 0.378 53.381 53.050 -0.077 0.000 0.876 230 N CB 0.243 38.672 38.487 -0.097 0.000 0.979 230 N HN 0.675 nan 8.380 nan 0.000 0.432 231 A N 0.163 122.946 122.820 -0.063 0.000 2.527 231 A HA 0.781 5.101 4.320 0.000 0.000 0.293 231 A C -1.483 176.109 177.584 0.014 0.000 1.117 231 A CA -0.502 51.522 52.037 -0.022 0.000 0.723 231 A CB 1.527 20.504 19.000 -0.039 0.000 1.313 231 A HN 0.082 nan 8.150 nan 0.000 0.411 232 I N -0.379 120.220 120.570 0.048 0.000 2.841 232 I HA 0.600 4.770 4.170 0.000 0.000 0.298 232 I C -1.767 174.423 176.117 0.122 0.000 1.304 232 I CA -0.370 60.984 61.300 0.090 0.000 1.019 232 I CB 2.055 40.070 38.000 0.025 0.000 1.282 232 I HN 0.918 nan 8.210 nan 0.000 0.432 233 C N 6.798 126.210 119.300 0.187 0.000 2.705 233 C HA 0.497 4.957 4.460 0.000 0.000 0.369 233 C C -0.847 174.405 174.990 0.436 0.000 1.069 233 C CA -0.624 58.551 59.018 0.262 0.000 1.260 233 C CB 0.361 28.195 27.740 0.157 0.000 1.764 233 C HN 0.664 nan 8.230 nan 0.000 0.469 234 F N 4.287 124.459 119.950 0.371 0.000 2.518 234 F HA 0.399 4.926 4.527 0.000 0.000 0.359 234 F C 0.227 176.315 175.800 0.480 0.000 1.118 234 F CA 0.340 58.590 58.000 0.417 0.000 1.287 234 F CB 0.480 39.639 39.000 0.264 0.000 1.132 234 F HN 0.650 nan 8.300 nan 0.000 0.587 235 F N 7.383 127.659 119.950 0.543 0.000 2.399 235 F HA 0.298 4.825 4.527 0.000 0.000 0.342 235 F C -1.235 174.639 175.800 0.123 0.000 1.106 235 F CA -2.432 55.614 58.000 0.076 0.000 1.196 235 F CB 0.670 39.583 39.000 -0.144 0.000 1.163 235 F HN 0.341 nan 8.300 nan 0.000 0.547 236 P HA -0.298 nan 4.420 nan 0.000 0.218 236 P C 0.580 177.762 177.300 -0.197 0.000 1.150 236 P CA 1.949 64.786 63.100 -0.440 0.000 0.841 236 P CB -0.252 31.064 31.700 -0.640 0.000 0.784 237 N N -0.961 117.689 118.700 -0.084 0.000 2.412 237 N HA 0.023 4.763 4.740 0.000 0.000 0.184 237 N C 1.410 177.034 175.510 0.190 0.000 1.101 237 N CA 1.001 54.124 53.050 0.121 0.000 0.881 237 N CB -1.166 37.460 38.487 0.232 0.000 0.969 237 N HN 0.233 nan 8.380 nan 0.000 0.459 238 G N 0.232 109.204 108.800 0.287 0.000 2.168 238 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 238 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 238 G C 0.640 175.834 174.900 0.489 0.000 0.977 238 G CA 0.462 45.746 45.100 0.307 0.000 0.659 238 G HN 0.481 nan 8.290 nan 0.000 0.533 239 N N 0.186 119.138 118.700 0.420 0.000 2.254 239 N HA 0.484 5.224 4.740 0.000 0.000 0.190 239 N C 0.849 176.505 175.510 0.244 0.000 1.107 239 N CA 1.055 54.286 53.050 0.302 0.000 0.869 239 N CB 0.734 39.332 38.487 0.185 0.000 0.983 239 N HN 1.006 nan 8.380 nan 0.000 0.487 240 A N 0.301 123.288 122.820 0.278 0.000 2.583 240 A HA 0.767 5.087 4.320 0.000 0.000 0.289 240 A C -1.677 176.017 177.584 0.184 0.000 1.151 240 A CA -0.659 51.412 52.037 0.057 0.000 0.695 240 A CB 1.109 19.991 19.000 -0.197 0.000 1.290 240 A HN 0.092 nan 8.150 nan 0.000 0.419 241 F N -2.312 117.626 119.950 -0.021 0.000 2.678 241 F HA 0.844 5.371 4.527 0.000 0.000 0.308 241 F C -0.348 175.561 175.800 0.182 0.000 1.118 241 F CA -0.649 57.372 58.000 0.035 0.000 0.959 241 F CB 0.967 39.680 39.000 -0.479 0.000 1.305 241 F HN 1.036 nan 8.300 nan 0.000 0.443 242 A N 1.094 124.138 122.820 0.372 0.000 2.294 242 A HA 0.924 5.244 4.320 0.000 0.000 0.330 242 A C -0.481 177.264 177.584 0.268 0.000 1.133 242 A CA -0.175 51.944 52.037 0.137 0.000 0.836 242 A CB 1.011 19.860 19.000 -0.252 0.000 1.190 242 A HN 1.323 nan 8.150 nan 0.000 0.492 243 T N -1.422 113.284 114.554 0.252 0.000 2.912 243 T HA 0.711 5.061 4.350 0.000 0.000 0.299 243 T C -0.159 174.631 174.700 0.149 0.000 1.052 243 T CA -0.056 62.215 62.100 0.285 0.000 0.996 243 T CB 1.622 70.804 68.868 0.522 0.000 1.070 243 T HN 1.370 nan 8.240 nan 0.000 0.465 244 G N 0.201 108.988 108.800 -0.022 0.000 2.416 244 G HA2 0.631 4.591 3.960 0.000 0.000 0.329 244 G HA3 0.631 4.591 3.960 0.000 0.000 0.329 244 G C -0.904 173.828 174.900 -0.279 0.000 1.173 244 G CA -0.686 44.332 45.100 -0.137 0.000 0.929 244 G HN 0.988 nan 8.290 nan 0.000 0.475 245 S N 0.133 115.639 115.700 -0.322 0.000 2.607 245 S HA 0.346 4.816 4.470 0.000 0.000 0.273 245 S C -0.010 174.482 174.600 -0.179 0.000 1.148 245 S CA -0.597 57.379 58.200 -0.374 0.000 0.833 245 S CB 1.863 64.547 63.200 -0.860 0.000 1.130 245 S HN 0.375 nan 8.310 nan 0.000 0.470 246 D N 1.367 121.691 120.400 -0.127 0.000 2.351 246 D HA -0.046 4.594 4.640 0.000 0.000 0.216 246 D C 0.832 177.126 176.300 -0.009 0.000 0.968 246 D CA 1.117 55.082 54.000 -0.058 0.000 0.899 246 D CB -0.149 40.627 40.800 -0.040 0.000 0.907 246 D HN 0.748 nan 8.370 nan 0.000 0.514 247 D N -0.441 119.969 120.400 0.016 0.000 2.324 247 D HA 0.155 4.795 4.640 0.000 0.000 0.235 247 D C 0.952 177.297 176.300 0.076 0.000 1.095 247 D CA 0.579 54.617 54.000 0.063 0.000 0.871 247 D CB -0.261 40.603 40.800 0.108 0.000 0.906 247 D HN 0.019 nan 8.370 nan 0.000 0.522 248 A N -0.773 122.085 122.820 0.064 0.000 2.887 248 A HA -0.140 4.180 4.320 0.000 0.000 0.257 248 A C 0.729 178.396 177.584 0.138 0.000 1.372 248 A CA 1.283 53.390 52.037 0.117 0.000 0.879 248 A CB -2.722 16.363 19.000 0.141 0.000 1.082 248 A HN 0.832 nan 8.150 nan 0.000 0.703 249 T N -2.824 111.795 114.554 0.109 0.000 2.876 249 T HA 0.648 4.998 4.350 0.000 0.000 0.289 249 T C -0.206 174.581 174.700 0.145 0.000 1.014 249 T CA -0.251 61.904 62.100 0.090 0.000 0.986 249 T CB 1.949 70.855 68.868 0.063 0.000 1.021 249 T HN 0.897 nan 8.240 nan 0.000 0.458 250 C N 2.403 121.712 119.300 0.015 0.000 2.366 250 C HA 0.828 5.288 4.460 0.000 0.000 0.345 250 C C 0.497 175.537 174.990 0.083 0.000 1.209 250 C CA -0.750 58.288 59.018 0.034 0.000 2.050 250 C CB 0.504 28.132 27.740 -0.187 0.000 2.359 250 C HN 0.941 nan 8.230 nan 0.000 0.527 251 R N 1.355 121.897 120.500 0.070 0.000 2.771 251 R HA 0.657 4.997 4.340 0.000 0.000 0.274 251 R C -1.549 174.617 176.300 -0.223 0.000 0.987 251 R CA -0.693 55.292 56.100 -0.192 0.000 0.908 251 R CB 1.655 31.645 30.300 -0.518 0.000 1.213 251 R HN 0.604 nan 8.270 nan 0.000 0.468 252 L N 2.786 123.777 121.223 -0.386 0.000 2.296 252 L HA 0.546 4.886 4.340 0.000 0.000 0.286 252 L C -1.387 175.021 176.870 -0.770 0.000 1.023 252 L CA -0.529 54.111 54.840 -0.334 0.000 0.812 252 L CB 0.805 42.809 42.059 -0.092 0.000 1.223 252 L HN 0.496 nan 8.230 nan 0.000 0.421 253 F N 2.259 121.817 119.950 -0.652 0.000 2.522 253 F HA 0.400 4.927 4.527 0.000 0.000 0.324 253 F C 0.088 175.481 175.800 -0.679 0.000 1.077 253 F CA -0.670 56.839 58.000 -0.820 0.000 0.944 253 F CB 1.830 39.883 39.000 -1.579 0.000 1.175 253 F HN 0.323 nan 8.300 nan 0.000 0.468 254 D N 2.669 122.953 120.400 -0.194 0.000 2.408 254 D HA 0.234 4.874 4.640 0.000 0.000 0.243 254 D C 0.609 176.976 176.300 0.111 0.000 1.075 254 D CA -0.355 53.602 54.000 -0.072 0.000 0.832 254 D CB 1.851 42.620 40.800 -0.052 0.000 1.162 254 D HN 0.300 nan 8.370 nan 0.000 0.515 255 L N 3.954 125.279 121.223 0.170 0.000 2.079 255 L HA -0.134 4.207 4.340 0.000 0.000 0.210 255 L C 2.320 179.353 176.870 0.272 0.000 1.081 255 L CA 1.597 56.646 54.840 0.348 0.000 0.752 255 L CB -0.659 41.601 42.059 0.335 0.000 0.896 255 L HN 0.377 nan 8.230 nan 0.000 0.433 256 R N -0.813 119.789 120.500 0.170 0.000 2.153 256 R HA 0.084 4.424 4.340 0.000 0.000 0.218 256 R C 2.202 178.561 176.300 0.098 0.000 1.072 256 R CA 1.027 57.196 56.100 0.116 0.000 0.990 256 R CB -0.664 29.684 30.300 0.081 0.000 0.889 256 R HN 0.324 nan 8.270 nan 0.000 0.452 257 A N 0.398 123.283 122.820 0.108 0.000 2.072 257 A HA -0.027 4.293 4.320 0.000 0.000 0.216 257 A C 0.533 178.193 177.584 0.126 0.000 1.156 257 A CA 0.852 52.940 52.037 0.084 0.000 0.701 257 A CB -0.064 18.965 19.000 0.048 0.000 0.816 257 A HN 0.352 nan 8.150 nan 0.000 0.458 258 D N -1.432 119.113 120.400 0.242 0.000 2.945 258 D HA -0.185 4.455 4.640 0.000 0.000 0.225 258 D C 0.173 176.654 176.300 0.301 0.000 1.158 258 D CA 1.633 55.776 54.000 0.238 0.000 0.805 258 D CB -1.407 39.385 40.800 -0.013 0.000 1.098 258 D HN 0.892 nan 8.370 nan 0.000 0.426 259 Q N -1.598 118.440 119.800 0.396 0.000 2.804 259 Q HA 0.335 4.675 4.340 0.000 0.000 0.302 259 Q C -0.921 175.186 176.000 0.178 0.000 0.885 259 Q CA -1.178 54.835 55.803 0.350 0.000 0.759 259 Q CB 0.578 29.400 28.738 0.140 0.000 1.465 259 Q HN 0.241 nan 8.270 nan 0.000 0.432 260 E N 0.430 120.583 120.200 -0.079 0.000 2.390 260 E HA 0.155 4.505 4.350 0.000 0.000 0.261 260 E C -0.351 176.031 176.600 -0.365 0.000 1.076 260 E CA -0.501 55.528 56.400 -0.618 0.000 0.905 260 E CB 0.661 29.750 29.700 -1.018 0.000 0.984 260 E HN 0.492 nan 8.360 nan 0.000 0.427 261 L N 0.826 121.809 121.223 -0.400 0.000 2.575 261 L HA 0.374 4.714 4.340 0.000 0.000 0.228 261 L C 0.055 176.744 176.870 -0.302 0.000 1.075 261 L CA 0.546 55.221 54.840 -0.274 0.000 0.867 261 L CB -0.036 41.883 42.059 -0.233 0.000 1.097 261 L HN 0.809 nan 8.230 nan 0.000 0.485 262 M N -2.219 117.137 119.600 -0.407 0.000 2.694 262 M HA 0.444 4.924 4.480 0.000 0.000 0.276 262 M C -1.387 174.525 176.300 -0.648 0.000 1.167 262 M CA -0.128 54.870 55.300 -0.505 0.000 0.849 262 M CB 1.859 34.136 32.600 -0.539 0.000 1.705 262 M HN -0.219 nan 8.290 nan 0.000 0.504 263 T N 2.426 116.547 114.554 -0.722 0.000 2.863 263 T HA 0.755 5.105 4.350 0.000 0.000 0.285 263 T C -1.825 172.347 174.700 -0.880 0.000 1.009 263 T CA -0.201 61.526 62.100 -0.622 0.000 0.989 263 T CB 0.864 69.501 68.868 -0.385 0.000 1.004 263 T HN 0.430 nan 8.240 nan 0.000 0.455 264 Y N 1.722 121.731 120.300 -0.485 0.000 2.326 264 Y HA 0.603 5.153 4.550 0.000 0.000 0.329 264 Y C 0.401 175.806 175.900 -0.826 0.000 0.973 264 Y CA -0.728 56.850 58.100 -0.871 0.000 1.162 264 Y CB 1.565 39.183 38.460 -1.404 0.000 1.147 264 Y HN 0.796 nan 8.280 nan 0.000 0.456 265 S N 1.090 116.518 115.700 -0.453 0.000 2.614 265 S HA 0.480 4.950 4.470 0.000 0.000 0.280 265 S C -1.866 172.874 174.600 0.235 0.000 1.111 265 S CA -1.080 57.074 58.200 -0.077 0.000 0.847 265 S CB 1.049 64.241 63.200 -0.012 0.000 1.079 265 S HN 0.746 nan 8.310 nan 0.000 0.452 266 H N 0.514 119.703 119.070 0.197 0.000 2.538 266 H HA 0.320 4.876 4.556 0.000 0.000 0.353 266 H C 0.181 175.559 175.328 0.084 0.000 1.109 266 H CA -0.646 55.491 56.048 0.149 0.000 1.192 266 H CB 1.716 31.584 29.762 0.177 0.000 1.555 266 H HN 0.919 nan 8.280 nan 0.000 0.518 267 D N 0.873 121.367 120.400 0.156 0.000 2.315 267 D HA -0.233 4.407 4.640 0.000 0.000 0.211 267 D C 0.980 177.324 176.300 0.074 0.000 0.977 267 D CA 1.120 55.169 54.000 0.083 0.000 0.894 267 D CB 0.061 40.883 40.800 0.037 0.000 0.910 267 D HN 0.516 nan 8.370 nan 0.000 0.490 268 N N 0.444 119.200 118.700 0.093 0.000 2.230 268 N HA 0.037 4.777 4.740 0.000 0.000 0.202 268 N C -0.279 175.264 175.510 0.054 0.000 1.119 268 N CA -0.220 52.865 53.050 0.057 0.000 0.851 268 N CB -0.032 38.478 38.487 0.037 0.000 0.990 268 N HN 0.298 nan 8.380 nan 0.000 0.497 269 I N 1.951 122.575 120.570 0.091 0.000 2.330 269 I HA 0.260 4.430 4.170 0.000 0.000 0.286 269 I C 0.856 177.028 176.117 0.092 0.000 1.025 269 I CA -0.600 60.741 61.300 0.068 0.000 1.197 269 I CB 1.040 39.100 38.000 0.100 0.000 1.358 269 I HN 0.061 nan 8.210 nan 0.000 0.467 270 I N 2.709 123.316 120.570 0.061 0.000 4.154 270 I HA 0.219 4.389 4.170 0.000 0.000 0.334 270 I C 0.734 176.888 176.117 0.061 0.000 1.371 270 I CA -0.344 60.993 61.300 0.061 0.000 1.110 270 I CB 0.219 38.239 38.000 0.034 0.000 1.085 270 I HN 0.465 nan 8.210 nan 0.000 0.398 271 C N 1.844 121.190 119.300 0.077 0.000 2.539 271 C HA 0.798 5.258 4.460 0.000 0.000 0.392 271 C C 1.324 176.384 174.990 0.115 0.000 1.269 271 C CA -0.476 58.583 59.018 0.068 0.000 2.250 271 C CB -0.031 27.733 27.740 0.040 0.000 2.584 271 C HN 0.450 nan 8.230 nan 0.000 0.589 272 G N 1.848 110.663 108.800 0.025 0.000 2.594 272 G HA2 0.455 4.415 3.960 0.000 0.000 0.243 272 G HA3 0.455 4.415 3.960 0.000 0.000 0.243 272 G C -0.406 174.420 174.900 -0.123 0.000 1.229 272 G CA -0.744 44.335 45.100 -0.035 0.000 0.843 272 G HN 0.910 nan 8.290 nan 0.000 0.578 273 I N 0.921 121.352 120.570 -0.232 0.000 2.331 273 I HA 0.186 4.356 4.170 0.000 0.000 0.292 273 I C 1.605 177.563 176.117 -0.266 0.000 0.998 273 I CA -0.377 60.676 61.300 -0.412 0.000 1.267 273 I CB 1.945 39.668 38.000 -0.463 0.000 1.386 273 I HN 0.734 nan 8.210 nan 0.000 0.476 274 T N 0.430 114.833 114.554 -0.250 0.000 3.021 274 T HA 0.132 4.482 4.350 0.000 0.000 0.245 274 T C 0.658 175.282 174.700 -0.127 0.000 1.028 274 T CA 0.095 62.090 62.100 -0.175 0.000 1.139 274 T CB 0.172 68.931 68.868 -0.182 0.000 0.884 274 T HN 0.580 nan 8.240 nan 0.000 0.457 275 S N -0.254 115.369 115.700 -0.129 0.000 2.599 275 S HA 0.809 5.279 4.470 0.000 0.000 0.287 275 S C -1.350 173.198 174.600 -0.087 0.000 1.105 275 S CA -0.817 57.343 58.200 -0.068 0.000 0.899 275 S CB 2.269 65.458 63.200 -0.019 0.000 1.100 275 S HN 0.363 nan 8.310 nan 0.000 0.482 276 V N 0.709 120.592 119.914 -0.051 0.000 2.891 276 V HA 0.841 4.961 4.120 0.000 0.000 0.304 276 V C -1.200 174.855 176.094 -0.065 0.000 1.171 276 V CA 0.056 62.303 62.300 -0.089 0.000 0.943 276 V CB 2.071 33.821 31.823 -0.123 0.000 1.037 276 V HN 1.203 nan 8.190 nan 0.000 0.427 277 S N 4.665 120.302 115.700 -0.106 0.000 2.537 277 S HA 0.777 5.247 4.470 0.000 0.000 0.271 277 S C -1.535 173.018 174.600 -0.078 0.000 1.148 277 S CA -0.374 57.803 58.200 -0.038 0.000 0.868 277 S CB 1.271 64.524 63.200 0.089 0.000 1.115 277 S HN 0.477 nan 8.310 nan 0.000 0.461 278 F N 2.518 122.526 119.950 0.097 0.000 2.378 278 F HA 0.539 5.066 4.527 0.000 0.000 0.325 278 F C 1.345 177.167 175.800 0.038 0.000 1.097 278 F CA -0.227 57.821 58.000 0.080 0.000 1.079 278 F CB 1.484 40.540 39.000 0.093 0.000 1.240 278 F HN 0.651 nan 8.300 nan 0.000 0.519 279 S N 0.721 116.583 115.700 0.269 0.000 2.634 279 S HA 0.212 4.682 4.470 0.000 0.000 0.261 279 S C 1.148 175.788 174.600 0.066 0.000 1.271 279 S CA -0.652 57.623 58.200 0.124 0.000 0.985 279 S CB 1.005 64.267 63.200 0.103 0.000 0.968 279 S HN 0.628 nan 8.310 nan 0.000 0.568 280 K N 1.034 121.440 120.400 0.010 0.000 2.063 280 K HA -0.130 4.190 4.320 0.000 0.000 0.208 280 K C 2.289 178.845 176.600 -0.074 0.000 1.048 280 K CA 2.131 58.396 56.287 -0.037 0.000 0.928 280 K CB -0.856 31.622 32.500 -0.038 0.000 0.713 280 K HN 0.757 nan 8.250 nan 0.000 0.442 281 S N -1.978 113.700 115.700 -0.037 0.000 2.470 281 S HA 0.130 4.600 4.470 0.000 0.000 0.225 281 S C 1.528 176.090 174.600 -0.063 0.000 1.006 281 S CA 0.616 58.791 58.200 -0.042 0.000 0.934 281 S CB 0.006 63.213 63.200 0.011 0.000 0.778 281 S HN 0.551 nan 8.310 nan 0.000 0.517 282 G N 1.448 110.236 108.800 -0.020 0.000 2.175 282 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 282 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 282 G C 0.824 175.888 174.900 0.273 0.000 0.982 282 G CA 0.388 45.522 45.100 0.057 0.000 0.641 282 G HN 0.544 nan 8.290 nan 0.000 0.527 283 R N 0.132 120.741 120.500 0.182 0.000 2.115 283 R HA 0.263 4.604 4.340 0.000 0.000 0.230 283 R C 1.062 177.478 176.300 0.192 0.000 1.111 283 R CA 1.227 57.428 56.100 0.169 0.000 0.976 283 R CB -0.232 30.133 30.300 0.108 0.000 0.870 283 R HN 0.476 nan 8.270 nan 0.000 0.445 284 L N 0.951 122.296 121.223 0.204 0.000 2.329 284 L HA 0.437 4.777 4.340 0.000 0.000 0.279 284 L C -1.128 175.875 176.870 0.221 0.000 1.014 284 L CA -1.360 53.585 54.840 0.174 0.000 0.814 284 L CB 1.887 44.007 42.059 0.102 0.000 1.257 284 L HN -0.029 nan 8.230 nan 0.000 0.424 285 L N 4.276 125.572 121.223 0.121 0.000 2.318 285 L HA 0.514 4.854 4.340 0.000 0.000 0.277 285 L C -0.928 175.959 176.870 0.030 0.000 1.008 285 L CA -0.219 54.598 54.840 -0.039 0.000 0.846 285 L CB 1.206 43.092 42.059 -0.288 0.000 1.220 285 L HN 0.346 nan 8.230 nan 0.000 0.423 286 L N 4.966 126.182 121.223 -0.011 0.000 2.312 286 L HA 0.869 5.209 4.340 0.000 0.000 0.281 286 L C 0.189 177.069 176.870 0.018 0.000 1.070 286 L CA -0.020 54.829 54.840 0.015 0.000 0.805 286 L CB 1.456 43.509 42.059 -0.010 0.000 1.174 286 L HN 0.736 nan 8.230 nan 0.000 0.434 287 A N 1.381 124.256 122.820 0.091 0.000 2.422 287 A HA 0.815 5.135 4.320 0.000 0.000 0.302 287 A C -0.187 177.408 177.584 0.018 0.000 1.041 287 A CA -0.316 51.727 52.037 0.011 0.000 0.708 287 A CB 1.353 20.358 19.000 0.008 0.000 1.257 287 A HN 0.725 nan 8.150 nan 0.000 0.414 288 G N 0.425 109.166 108.800 -0.097 0.000 2.356 288 G HA2 0.560 4.520 3.960 0.000 0.000 0.298 288 G HA3 0.560 4.520 3.960 0.000 0.000 0.298 288 G C -1.081 173.732 174.900 -0.146 0.000 1.145 288 G CA -0.124 44.965 45.100 -0.018 0.000 0.850 288 G HN 0.489 nan 8.290 nan 0.000 0.487 289 Y N 0.053 120.334 120.300 -0.031 0.000 2.562 289 Y HA 0.293 4.843 4.550 0.000 0.000 0.343 289 Y C 0.996 176.853 175.900 -0.073 0.000 1.025 289 Y CA -1.067 57.005 58.100 -0.047 0.000 1.082 289 Y CB 2.079 40.519 38.460 -0.032 0.000 1.264 289 Y HN 0.475 nan 8.280 nan 0.000 0.478 290 D N 0.064 120.493 120.400 0.048 0.000 2.263 290 D HA -0.151 4.489 4.640 0.000 0.000 0.208 290 D C 1.145 177.413 176.300 -0.054 0.000 0.971 290 D CA 1.333 55.296 54.000 -0.062 0.000 0.867 290 D CB -0.178 40.557 40.800 -0.109 0.000 0.929 290 D HN 0.672 nan 8.370 nan 0.000 0.492 291 D N -0.056 120.292 120.400 -0.086 0.000 2.348 291 D HA -0.180 4.460 4.640 0.000 0.000 0.248 291 D C 0.209 176.327 176.300 -0.303 0.000 1.142 291 D CA 0.001 53.787 54.000 -0.356 0.000 0.904 291 D CB -0.384 40.272 40.800 -0.239 0.000 0.901 291 D HN 0.063 nan 8.370 nan 0.000 0.523 292 F N -1.357 118.601 119.950 0.014 0.000 2.656 292 F HA -0.250 4.277 4.527 0.000 0.000 0.381 292 F C 0.273 176.127 175.800 0.089 0.000 0.603 292 F CA -0.228 57.807 58.000 0.058 0.000 1.335 292 F CB -2.337 36.713 39.000 0.083 0.000 1.836 292 F HN 0.159 nan 8.300 nan 0.000 0.290 293 N N -0.411 118.404 118.700 0.192 0.000 2.404 293 N HA 0.568 5.308 4.740 0.000 0.000 0.297 293 N C -0.744 174.827 175.510 0.102 0.000 1.163 293 N CA 0.048 53.151 53.050 0.089 0.000 0.864 293 N CB 2.705 41.170 38.487 -0.035 0.000 1.247 293 N HN 0.224 nan 8.380 nan 0.000 0.510 294 C N 1.286 120.587 119.300 0.003 0.000 2.369 294 C HA 0.485 4.945 4.460 0.000 0.000 0.322 294 C C -0.713 174.217 174.990 -0.099 0.000 1.258 294 C CA -0.720 58.318 59.018 0.033 0.000 1.487 294 C CB -0.918 26.769 27.740 -0.088 0.000 2.165 294 C HN 0.714 nan 8.230 nan 0.000 0.483 295 N N 2.399 121.083 118.700 -0.027 0.000 2.399 295 N HA 0.571 5.311 4.740 0.000 0.000 0.295 295 N C -0.779 174.537 175.510 -0.323 0.000 1.048 295 N CA -0.508 52.353 53.050 -0.314 0.000 0.886 295 N CB 2.023 40.163 38.487 -0.579 0.000 1.185 295 N HN 0.656 nan 8.380 nan 0.000 0.487 296 V N 0.840 120.505 119.914 -0.415 0.000 2.370 296 V HA 0.577 4.697 4.120 0.000 0.000 0.283 296 V C -1.272 174.595 176.094 -0.378 0.000 1.023 296 V CA -0.671 61.465 62.300 -0.272 0.000 0.857 296 V CB -0.028 31.701 31.823 -0.157 0.000 0.985 296 V HN 0.617 nan 8.190 nan 0.000 0.443 297 W N 3.051 124.303 121.300 -0.080 0.000 2.449 297 W HA 0.497 5.157 4.660 0.000 0.000 0.331 297 W C 0.261 176.760 176.519 -0.033 0.000 1.119 297 W CA -0.382 56.921 57.345 -0.070 0.000 1.240 297 W CB 0.998 30.345 29.460 -0.189 0.000 1.251 297 W HN 0.621 nan 8.180 nan 0.000 0.576 298 D N 1.977 122.545 120.400 0.281 0.000 2.374 298 D HA 0.195 4.835 4.640 0.000 0.000 0.240 298 D C 1.065 177.537 176.300 0.287 0.000 1.229 298 D CA 0.176 54.305 54.000 0.215 0.000 0.895 298 D CB 1.435 42.344 40.800 0.182 0.000 1.046 298 D HN 0.494 nan 8.370 nan 0.000 0.498 299 A N 4.755 127.711 122.820 0.228 0.000 1.940 299 A HA -0.168 4.152 4.320 0.000 0.000 0.219 299 A C 2.264 180.029 177.584 0.302 0.000 1.176 299 A CA 1.018 53.206 52.037 0.253 0.000 0.631 299 A CB -0.319 18.837 19.000 0.260 0.000 0.814 299 A HN 0.716 nan 8.150 nan 0.000 0.446 300 L N -1.178 120.165 121.223 0.200 0.000 2.023 300 L HA -0.109 4.231 4.340 0.000 0.000 0.205 300 L C 2.157 179.102 176.870 0.124 0.000 1.073 300 L CA 1.543 56.462 54.840 0.133 0.000 0.745 300 L CB -0.385 41.730 42.059 0.094 0.000 0.900 300 L HN 0.311 nan 8.230 nan 0.000 0.435 301 K N -0.003 120.485 120.400 0.146 0.000 2.404 301 K HA 0.244 4.564 4.320 0.000 0.000 0.194 301 K C 0.992 177.691 176.600 0.163 0.000 1.023 301 K CA 0.565 56.926 56.287 0.124 0.000 1.094 301 K CB 0.506 33.069 32.500 0.105 0.000 0.841 301 K HN 0.258 nan 8.250 nan 0.000 0.523 302 A N 1.906 124.888 122.820 0.270 0.000 2.816 302 A HA -0.183 4.137 4.320 0.000 0.000 0.270 302 A C -0.397 177.458 177.584 0.451 0.000 1.413 302 A CA 1.204 53.444 52.037 0.338 0.000 0.866 302 A CB -1.692 17.306 19.000 -0.004 0.000 1.032 302 A HN 0.354 nan 8.150 nan 0.000 0.642 303 D N -0.722 119.919 120.400 0.402 0.000 2.253 303 D HA 0.382 5.022 4.640 0.000 0.000 0.249 303 D C 0.634 177.139 176.300 0.343 0.000 1.049 303 D CA -0.429 53.786 54.000 0.359 0.000 0.929 303 D CB 0.583 41.498 40.800 0.192 0.000 1.176 303 D HN 0.381 nan 8.370 nan 0.000 0.437 304 R N 1.253 121.809 120.500 0.094 0.000 2.408 304 R HA 0.308 4.648 4.340 0.000 0.000 0.308 304 R C 0.605 176.752 176.300 -0.255 0.000 1.210 304 R CA -0.334 55.480 56.100 -0.477 0.000 1.115 304 R CB 0.165 29.946 30.300 -0.864 0.000 1.127 304 R HN 0.469 nan 8.270 nan 0.000 0.523 305 A N 2.851 125.568 122.820 -0.172 0.000 2.019 305 A HA 0.066 4.386 4.320 0.000 0.000 0.219 305 A C 0.932 178.432 177.584 -0.140 0.000 1.164 305 A CA 1.479 53.455 52.037 -0.101 0.000 0.644 305 A CB 0.102 19.078 19.000 -0.040 0.000 0.805 305 A HN 0.745 nan 8.150 nan 0.000 0.449 306 G N -3.117 105.547 108.800 -0.227 0.000 2.548 306 G HA2 0.481 4.441 3.960 0.000 0.000 0.301 306 G HA3 0.481 4.441 3.960 0.000 0.000 0.301 306 G C -1.577 173.157 174.900 -0.276 0.000 1.349 306 G CA 0.269 45.247 45.100 -0.203 0.000 0.792 306 G HN 1.052 nan 8.290 nan 0.000 0.481 307 V N 0.163 119.939 119.914 -0.230 0.000 2.737 307 V HA 0.496 4.616 4.120 0.000 0.000 0.298 307 V C -1.238 174.706 176.094 -0.250 0.000 1.163 307 V CA -0.722 61.426 62.300 -0.254 0.000 0.925 307 V CB 1.410 33.090 31.823 -0.238 0.000 1.037 307 V HN 0.747 nan 8.190 nan 0.000 0.433 308 L N 7.000 128.000 121.223 -0.371 0.000 2.334 308 L HA 0.686 5.026 4.340 0.000 0.000 0.286 308 L C 0.720 177.345 176.870 -0.408 0.000 1.108 308 L CA 0.071 54.520 54.840 -0.652 0.000 0.875 308 L CB 0.914 42.197 42.059 -1.294 0.000 1.246 308 L HN 0.780 nan 8.230 nan 0.000 0.439 309 A N 2.058 124.804 122.820 -0.125 0.000 2.306 309 A HA 0.781 5.101 4.320 0.000 0.000 0.314 309 A C 0.878 178.603 177.584 0.235 0.000 1.164 309 A CA 0.378 52.444 52.037 0.047 0.000 0.822 309 A CB 1.200 20.225 19.000 0.042 0.000 1.130 309 A HN 0.845 nan 8.150 nan 0.000 0.496 310 G N 0.484 109.410 108.800 0.210 0.000 4.226 310 G HA2 0.047 4.007 3.960 0.000 0.000 0.220 310 G HA3 0.047 4.007 3.960 0.000 0.000 0.220 310 G C -0.167 174.738 174.900 0.008 0.000 0.817 310 G CA -0.395 44.791 45.100 0.143 0.000 0.879 310 G HN 0.720 nan 8.290 nan 0.000 0.669 311 H N 1.672 120.883 119.070 0.235 0.000 2.517 311 H HA 0.304 4.860 4.556 0.000 0.000 0.317 311 H C 0.210 175.575 175.328 0.061 0.000 1.080 311 H CA -0.494 55.657 56.048 0.172 0.000 1.301 311 H CB 1.731 31.607 29.762 0.190 0.000 1.425 311 H HN 0.044 nan 8.280 nan 0.000 0.471 312 D N 1.211 121.701 120.400 0.151 0.000 2.351 312 D HA -0.108 4.532 4.640 0.000 0.000 0.216 312 D C 0.584 176.553 176.300 -0.552 0.000 0.968 312 D CA 1.135 55.096 54.000 -0.064 0.000 0.899 312 D CB 0.699 41.532 40.800 0.055 0.000 0.907 312 D HN 0.422 nan 8.370 nan 0.000 0.514 313 N N -0.218 118.155 118.700 -0.545 0.000 2.853 313 N HA 0.086 4.826 4.740 0.000 0.000 0.258 313 N C -0.973 174.336 175.510 -0.336 0.000 1.444 313 N CA -0.663 51.856 53.050 -0.885 0.000 0.837 313 N CB 2.091 40.453 38.487 -0.207 0.000 1.489 313 N HN -0.210 nan 8.380 nan 0.000 0.529 314 R N 0.951 121.414 120.500 -0.061 0.000 2.505 314 R HA -0.023 4.317 4.340 0.000 0.000 0.274 314 R C -0.756 175.448 176.300 -0.160 0.000 0.955 314 R CA 0.236 56.303 56.100 -0.055 0.000 1.109 314 R CB 0.063 29.946 30.300 -0.696 0.000 0.890 314 R HN 0.220 nan 8.270 nan 0.000 0.415 315 V N 5.294 125.175 119.914 -0.055 0.000 2.427 315 V HA 0.006 4.126 4.120 0.000 0.000 0.268 315 V C 1.147 177.150 176.094 -0.152 0.000 1.046 315 V CA 0.464 62.730 62.300 -0.058 0.000 0.970 315 V CB 1.331 33.193 31.823 0.065 0.000 1.001 315 V HN 1.009 nan 8.190 nan 0.000 0.476 316 S N 2.332 117.946 115.700 -0.144 0.000 2.497 316 S HA 0.133 4.603 4.470 0.000 0.000 0.218 316 S C 0.559 175.124 174.600 -0.059 0.000 1.023 316 S CA 0.116 58.228 58.200 -0.146 0.000 0.913 316 S CB 0.066 63.214 63.200 -0.086 0.000 0.800 316 S HN 0.852 nan 8.310 nan 0.000 0.505 317 C N 0.685 119.980 119.300 -0.008 0.000 3.288 317 C HA 0.946 5.406 4.460 0.000 0.000 0.318 317 C C -1.773 173.268 174.990 0.084 0.000 1.356 317 C CA -1.392 57.652 59.018 0.043 0.000 1.359 317 C CB 0.759 28.541 27.740 0.070 0.000 1.688 317 C HN 0.684 nan 8.230 nan 0.000 0.467 318 L N -0.677 120.621 121.223 0.125 0.000 2.643 318 L HA 0.980 5.320 4.340 0.000 0.000 0.256 318 L C -0.592 176.424 176.870 0.242 0.000 0.931 318 L CA -0.170 54.778 54.840 0.180 0.000 0.895 318 L CB 1.026 43.162 42.059 0.128 0.000 1.430 318 L HN 1.579 nan 8.230 nan 0.000 0.419 319 G N 0.890 109.915 108.800 0.374 0.000 2.659 319 G HA2 0.723 4.683 3.960 0.000 0.000 0.296 319 G HA3 0.723 4.683 3.960 0.000 0.000 0.296 319 G C -1.810 173.377 174.900 0.478 0.000 1.369 319 G CA -0.923 44.467 45.100 0.484 0.000 0.937 319 G HN 0.652 nan 8.290 nan 0.000 0.485 320 V N 1.459 121.504 119.914 0.218 0.000 2.448 320 V HA 0.499 4.619 4.120 0.000 0.000 0.295 320 V C 0.865 176.776 176.094 -0.305 0.000 1.025 320 V CA -0.651 61.632 62.300 -0.028 0.000 0.859 320 V CB 1.399 33.241 31.823 0.031 0.000 0.988 320 V HN 1.109 nan 8.190 nan 0.000 0.431 321 T N 0.304 114.436 114.554 -0.703 0.000 2.856 321 T HA -0.018 4.332 4.350 0.000 0.000 0.329 321 T C 0.755 175.260 174.700 -0.326 0.000 1.094 321 T CA -0.115 61.522 62.100 -0.772 0.000 1.112 321 T CB 0.442 68.821 68.868 -0.815 0.000 1.009 321 T HN 0.626 nan 8.240 nan 0.000 0.550 322 D N 0.685 120.943 120.400 -0.236 0.000 2.264 322 D HA -0.034 4.606 4.640 0.000 0.000 0.208 322 D C 1.403 177.641 176.300 -0.105 0.000 0.966 322 D CA 1.062 54.990 54.000 -0.121 0.000 0.864 322 D CB -0.160 40.589 40.800 -0.085 0.000 0.933 322 D HN 0.851 nan 8.370 nan 0.000 0.499 323 D N -1.659 118.664 120.400 -0.128 0.000 2.342 323 D HA 0.151 4.791 4.640 0.000 0.000 0.221 323 D C 1.499 177.745 176.300 -0.091 0.000 1.101 323 D CA 0.395 54.342 54.000 -0.089 0.000 0.837 323 D CB -0.393 40.367 40.800 -0.067 0.000 0.938 323 D HN 0.075 nan 8.370 nan 0.000 0.508 324 G N 0.785 109.515 108.800 -0.115 0.000 2.200 324 G HA2 -0.399 3.561 3.960 0.000 0.000 0.267 324 G HA3 -0.399 3.561 3.960 0.000 0.000 0.267 324 G C 1.117 175.966 174.900 -0.084 0.000 0.993 324 G CA 0.948 45.993 45.100 -0.090 0.000 0.701 324 G HN 0.256 nan 8.290 nan 0.000 0.524 325 M N -0.417 119.117 119.600 -0.110 0.000 2.132 325 M HA 0.324 4.804 4.480 0.000 0.000 0.263 325 M C 1.507 177.765 176.300 -0.070 0.000 1.065 325 M CA 1.892 57.144 55.300 -0.081 0.000 1.122 325 M CB -0.978 31.578 32.600 -0.074 0.000 1.365 325 M HN 0.963 nan 8.290 nan 0.000 0.411 326 A N -1.004 121.735 122.820 -0.135 0.000 2.593 326 A HA 0.679 4.999 4.320 0.000 0.000 0.290 326 A C -1.271 176.293 177.584 -0.033 0.000 1.126 326 A CA -0.667 51.345 52.037 -0.042 0.000 0.695 326 A CB 1.732 20.749 19.000 0.029 0.000 1.290 326 A HN 0.028 nan 8.150 nan 0.000 0.414 327 V N -0.241 119.795 119.914 0.202 0.000 2.735 327 V HA 0.854 4.974 4.120 0.000 0.000 0.310 327 V C -0.198 176.265 176.094 0.615 0.000 1.061 327 V CA 0.122 62.616 62.300 0.323 0.000 0.913 327 V CB 1.574 33.513 31.823 0.195 0.000 1.005 327 V HN 2.001 nan 8.190 nan 0.000 0.428 328 A N 3.802 127.047 122.820 0.707 0.000 2.365 328 A HA 0.929 5.249 4.320 0.000 0.000 0.318 328 A C -0.198 177.656 177.584 0.449 0.000 1.091 328 A CA -0.140 52.254 52.037 0.595 0.000 0.763 328 A CB 1.826 21.040 19.000 0.356 0.000 1.248 328 A HN 1.311 nan 8.150 nan 0.000 0.442 329 T N -0.512 114.343 114.554 0.502 0.000 2.824 329 T HA 0.719 5.069 4.350 0.000 0.000 0.282 329 T C 0.026 174.908 174.700 0.304 0.000 0.993 329 T CA -0.090 62.271 62.100 0.435 0.000 0.967 329 T CB 1.582 70.828 68.868 0.629 0.000 0.960 329 T HN 1.295 nan 8.240 nan 0.000 0.441 330 G N 0.708 109.568 108.800 0.100 0.000 2.379 330 G HA2 0.594 4.554 3.960 0.000 0.000 0.327 330 G HA3 0.594 4.554 3.960 0.000 0.000 0.327 330 G C -0.856 173.942 174.900 -0.170 0.000 1.145 330 G CA -0.703 44.384 45.100 -0.021 0.000 0.905 330 G HN 0.945 nan 8.290 nan 0.000 0.466 331 S N 0.518 116.058 115.700 -0.268 0.000 2.627 331 S HA 0.412 4.882 4.470 0.000 0.000 0.283 331 S C -0.099 174.540 174.600 0.065 0.000 1.127 331 S CA -0.705 57.359 58.200 -0.226 0.000 0.863 331 S CB 0.857 63.678 63.200 -0.632 0.000 1.121 331 S HN 0.503 nan 8.310 nan 0.000 0.479 332 W N 2.032 123.249 121.300 -0.137 0.000 2.538 332 W HA 0.049 4.709 4.660 0.000 0.000 0.254 332 W C 1.719 178.173 176.519 -0.107 0.000 1.249 332 W CA 0.912 58.209 57.345 -0.080 0.000 1.253 332 W CB -0.549 28.877 29.460 -0.058 0.000 1.130 332 W HN 0.864 nan 8.180 nan 0.000 0.618 333 D N -1.256 119.197 120.400 0.088 0.000 2.363 333 D HA -0.074 4.566 4.640 0.000 0.000 0.226 333 D C 0.886 177.089 176.300 -0.163 0.000 1.020 333 D CA 1.126 55.152 54.000 0.043 0.000 0.892 333 D CB -0.228 40.692 40.800 0.200 0.000 0.900 333 D HN 0.010 nan 8.370 nan 0.000 0.531 334 S N -2.086 113.508 115.700 -0.175 0.000 2.929 334 S HA -0.216 4.254 4.470 0.000 0.000 0.271 334 S C 0.050 174.468 174.600 -0.305 0.000 1.295 334 S CA 0.800 58.820 58.200 -0.300 0.000 1.277 334 S CB -1.974 60.962 63.200 -0.440 0.000 1.557 334 S HN 0.386 nan 8.310 nan 0.000 0.666 335 F N 0.785 120.809 119.950 0.123 0.000 2.483 335 F HA 0.770 5.297 4.527 0.000 0.000 0.329 335 F C 0.451 176.346 175.800 0.157 0.000 1.064 335 F CA -0.980 57.111 58.000 0.151 0.000 0.986 335 F CB 0.792 39.891 39.000 0.165 0.000 1.218 335 F HN -0.012 nan 8.300 nan 0.000 0.484 336 L N 1.776 123.169 121.223 0.283 0.000 2.342 336 L HA 0.594 4.934 4.340 0.000 0.000 0.271 336 L C -0.832 176.098 176.870 0.099 0.000 1.008 336 L CA -0.796 54.126 54.840 0.138 0.000 0.818 336 L CB 2.150 44.104 42.059 -0.174 0.000 1.296 336 L HN 0.558 nan 8.230 nan 0.000 0.427 337 K N 3.488 123.976 120.400 0.146 0.000 2.482 337 K HA 0.561 4.881 4.320 0.000 0.000 0.251 337 K C -1.401 175.083 176.600 -0.194 0.000 0.936 337 K CA -0.753 55.431 56.287 -0.171 0.000 0.791 337 K CB 2.546 34.782 32.500 -0.441 0.000 1.213 337 K HN 0.272 nan 8.250 nan 0.000 0.428 338 I N 1.964 122.356 120.570 -0.298 0.000 2.428 338 I HA 0.381 4.551 4.170 0.000 0.000 0.296 338 I C -0.727 175.215 176.117 -0.291 0.000 0.985 338 I CA -0.788 60.490 61.300 -0.037 0.000 1.260 338 I CB 0.476 38.531 38.000 0.093 0.000 1.389 338 I HN 0.536 nan 8.210 nan 0.000 0.484 339 W N 5.103 126.462 121.300 0.098 0.000 2.739 339 W HA 0.609 5.269 4.660 0.000 0.000 0.331 339 W C 0.025 176.567 176.519 0.037 0.000 1.049 339 W CA -0.385 56.989 57.345 0.048 0.000 1.234 339 W CB 1.273 30.759 29.460 0.043 0.000 1.404 339 W HN 0.518 nan 8.180 nan 0.000 0.477 340 N N 0.000 118.816 118.700 0.193 0.000 1.763 340 N HA 0.000 4.740 4.740 0.000 0.000 0.220 340 N CA 0.000 53.113 53.050 0.105 0.000 0.885 340 N CB 0.000 38.516 38.487 0.049 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667