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 2p4m_1_G DATA FIRST_RESID 5 DATA SEQUENCE MSVIATQMTY KVYMSGTVNG HYFEVEGDGK GKPYEGEQTV KLTVTKGGPL DATA SEQUENCE PFAWDILSPQ CXXXSIPFTK YPEDIPDYVK QSFPEGFTWE RIMNFEDGAV DATA SEQUENCE CTVSNDSSIQ GNCFTYHVKF SGLNFPPNGP VMQKKTQGWE PSSERLFARG DATA SEQUENCE GMLIGNNFMA LKLEGGGHYL CEFKTTYKAK KPVKMPGYHY VDRKLDVTNH DATA SEQUENCE NKDYTSVEQC EISIARKPVV A 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.323 176.300 0.038 0.000 1.140 5 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 5 M CB 0.000 nan 32.600 nan 0.000 1.302 6 S N -0.148 115.615 115.700 0.105 0.000 2.720 6 S HA 0.582 5.052 4.470 -0.000 0.000 0.161 6 S C 1.661 176.295 174.600 0.057 0.000 0.936 6 S CA 2.222 60.464 58.200 0.071 0.000 1.419 6 S CB -0.910 nan 63.200 nan 0.000 0.608 6 S HN 2.385 nan 8.310 nan 0.000 0.465 7 V N -0.462 119.487 119.914 0.058 0.000 3.623 7 V HA 0.426 4.546 4.120 -0.000 0.000 0.271 7 V C 0.297 176.365 176.094 -0.042 0.000 1.248 7 V CA -0.072 62.239 62.300 0.018 0.000 1.156 7 V CB -0.959 30.888 31.823 0.041 0.000 0.870 7 V HN 0.444 nan 8.190 nan 0.000 0.453 8 I N 2.160 122.730 120.570 0.001 0.000 2.312 8 I HA 0.685 4.855 4.170 -0.000 0.000 0.290 8 I C 0.733 176.904 176.117 0.091 0.000 1.008 8 I CA -0.292 60.977 61.300 -0.051 0.000 1.226 8 I CB 1.218 39.173 38.000 -0.075 0.000 1.371 8 I HN 0.193 nan 8.210 nan 0.000 0.468 9 A N 4.454 127.289 122.820 0.024 0.000 2.272 9 A HA 0.338 4.658 4.320 -0.000 0.000 0.275 9 A C 1.284 178.989 177.584 0.201 0.000 1.096 9 A CA -0.236 51.860 52.037 0.099 0.000 0.822 9 A CB 0.264 19.282 19.000 0.030 0.000 1.088 9 A HN 0.764 nan 8.150 nan 0.000 0.495 10 T N -0.123 114.552 114.554 0.202 0.000 2.788 10 T HA -0.061 4.289 4.350 -0.000 0.000 0.268 10 T C 0.783 175.593 174.700 0.183 0.000 1.044 10 T CA 2.091 64.334 62.100 0.238 0.000 1.139 10 T CB -0.135 68.815 68.868 0.136 0.000 0.867 10 T HN 0.633 nan 8.240 nan 0.000 0.454 11 Q N 0.336 120.218 119.800 0.136 0.000 2.330 11 Q HA 0.505 4.845 4.340 -0.000 0.000 0.269 11 Q C -1.201 174.883 176.000 0.141 0.000 1.022 11 Q CA -0.437 55.456 55.803 0.150 0.000 0.796 11 Q CB 0.895 29.702 28.738 0.115 0.000 1.271 11 Q HN 0.040 nan 8.270 nan 0.000 0.450 12 M N 1.781 121.528 119.600 0.245 0.000 2.619 12 M HA 0.544 5.024 4.480 -0.000 0.000 0.297 12 M C -0.359 176.161 176.300 0.366 0.000 1.229 12 M CA -0.637 54.819 55.300 0.260 0.000 0.860 12 M CB 1.964 34.731 32.600 0.278 0.000 1.741 12 M HN 0.842 nan 8.290 nan 0.000 0.462 13 T N -0.894 113.812 114.554 0.255 0.000 2.940 13 T HA 0.892 5.242 4.350 -0.000 0.000 0.288 13 T C -0.963 173.932 174.700 0.326 0.000 1.045 13 T CA -0.539 61.671 62.100 0.184 0.000 1.018 13 T CB 1.958 70.845 68.868 0.032 0.000 1.151 13 T HN 0.664 nan 8.240 nan 0.000 0.529 14 Y N -2.088 118.252 120.300 0.066 0.000 2.609 14 Y HA 0.789 5.339 4.550 -0.000 0.000 0.336 14 Y C -1.240 174.595 175.900 -0.109 0.000 1.129 14 Y CA -1.428 56.657 58.100 -0.025 0.000 1.040 14 Y CB 1.531 39.943 38.460 -0.080 0.000 1.310 14 Y HN 0.675 nan 8.280 nan 0.000 0.460 15 K N 1.956 122.355 120.400 -0.002 0.000 2.345 15 K HA 0.705 5.025 4.320 -0.000 0.000 0.255 15 K C -1.674 174.838 176.600 -0.147 0.000 0.934 15 K CA -1.078 55.124 56.287 -0.142 0.000 0.801 15 K CB 2.775 35.174 32.500 -0.170 0.000 1.137 15 K HN 0.593 nan 8.250 nan 0.000 0.424 16 V N 3.569 123.378 119.914 -0.174 0.000 2.417 16 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 16 V C -1.164 174.747 176.094 -0.305 0.000 1.024 16 V CA -0.862 61.421 62.300 -0.027 0.000 0.861 16 V CB 0.702 32.661 31.823 0.226 0.000 0.985 16 V HN 0.622 nan 8.190 nan 0.000 0.436 17 Y N 4.801 125.123 120.300 0.037 0.000 2.376 17 Y HA 0.674 5.224 4.550 -0.000 0.000 0.326 17 Y C 0.051 176.024 175.900 0.123 0.000 0.970 17 Y CA -0.446 57.693 58.100 0.066 0.000 1.248 17 Y CB 1.816 40.294 38.460 0.030 0.000 1.117 17 Y HN 0.641 nan 8.280 nan 0.000 0.476 18 M N 4.162 123.916 119.600 0.257 0.000 2.321 18 M HA 0.714 5.194 4.480 -0.000 0.000 0.315 18 M C -1.029 175.329 176.300 0.097 0.000 1.052 18 M CA -0.244 55.183 55.300 0.212 0.000 0.936 18 M CB 1.318 34.081 32.600 0.272 0.000 1.639 18 M HN 0.612 nan 8.290 nan 0.000 0.433 19 S N 2.906 118.579 115.700 -0.046 0.000 2.627 19 S HA 1.080 5.550 4.470 -0.000 0.000 0.283 19 S C -0.475 173.815 174.600 -0.517 0.000 1.127 19 S CA -0.126 57.846 58.200 -0.380 0.000 0.863 19 S CB 2.068 65.188 63.200 -0.133 0.000 1.121 19 S HN 1.301 nan 8.310 nan 0.000 0.479 20 G N 0.163 108.405 108.800 -0.930 0.000 2.345 20 G HA2 0.493 4.453 3.960 -0.000 0.000 0.285 20 G HA3 0.493 4.453 3.960 -0.000 0.000 0.285 20 G C -0.986 173.695 174.900 -0.366 0.000 1.297 20 G CA -0.024 44.810 45.100 -0.443 0.000 0.875 20 G HN 1.749 nan 8.290 nan 0.000 0.506 21 T N -2.721 111.939 114.554 0.177 0.000 2.909 21 T HA 0.726 5.076 4.350 -0.000 0.000 0.299 21 T C -1.215 173.738 174.700 0.421 0.000 1.073 21 T CA -0.771 61.535 62.100 0.344 0.000 0.999 21 T CB 2.082 71.106 68.868 0.260 0.000 1.098 21 T HN 1.261 nan 8.240 nan 0.000 0.477 22 V N 2.910 123.011 119.914 0.312 0.000 2.443 22 V HA 0.423 4.543 4.120 -0.000 0.000 0.293 22 V C -0.206 175.963 176.094 0.125 0.000 1.021 22 V CA -0.996 61.332 62.300 0.047 0.000 0.848 22 V CB 0.961 32.294 31.823 -0.816 0.000 0.998 22 V HN 1.061 nan 8.190 nan 0.000 0.424 23 N N 4.055 122.864 118.700 0.181 0.000 2.710 23 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 23 N C 1.215 176.833 175.510 0.180 0.000 1.059 23 N CA 1.896 55.050 53.050 0.174 0.000 0.720 23 N CB -1.022 37.562 38.487 0.161 0.000 0.983 23 N HN 1.504 nan 8.380 nan 0.000 0.544 24 G N -1.664 107.250 108.800 0.191 0.000 2.199 24 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.254 24 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.254 24 G C -0.074 174.974 174.900 0.247 0.000 0.982 24 G CA 0.551 45.763 45.100 0.186 0.000 0.632 24 G HN 0.861 nan 8.290 nan 0.000 0.529 25 H N -0.057 119.147 119.070 0.225 0.000 2.864 25 H HA 0.529 5.085 4.556 -0.000 0.000 0.281 25 H C 0.065 175.631 175.328 0.398 0.000 1.093 25 H CA -0.620 55.604 56.048 0.294 0.000 1.453 25 H CB 0.028 29.981 29.762 0.318 0.000 1.462 25 H HN 0.280 nan 8.280 nan 0.000 0.480 26 Y N 6.919 127.180 120.300 -0.064 0.000 2.346 26 Y HA 0.284 4.834 4.550 -0.000 0.000 0.330 26 Y C -1.137 174.851 175.900 0.146 0.000 1.178 26 Y CA -0.506 57.606 58.100 0.021 0.000 1.331 26 Y CB 0.175 38.602 38.460 -0.055 0.000 1.253 26 Y HN 0.606 nan 8.280 nan 0.000 0.529 27 F N 1.798 121.370 119.950 -0.630 0.000 2.645 27 F HA 0.721 5.248 4.527 -0.000 0.000 0.310 27 F C -1.748 173.740 175.800 -0.520 0.000 1.102 27 F CA -1.213 56.582 58.000 -0.342 0.000 0.952 27 F CB 1.547 40.589 39.000 0.070 0.000 1.326 27 F HN 0.407 nan 8.300 nan 0.000 0.456 28 E N 1.585 121.757 120.200 -0.047 0.000 2.272 28 E HA 0.657 5.007 4.350 -0.000 0.000 0.269 28 E C -1.682 175.070 176.600 0.254 0.000 0.877 28 E CA -1.161 55.249 56.400 0.015 0.000 0.755 28 E CB 3.206 32.933 29.700 0.044 0.000 1.192 28 E HN 0.538 nan 8.360 nan 0.000 0.422 29 V N 2.495 122.581 119.914 0.286 0.000 2.656 29 V HA 0.334 4.454 4.120 -0.000 0.000 0.307 29 V C -0.596 175.617 176.094 0.198 0.000 1.051 29 V CA -0.700 61.775 62.300 0.292 0.000 0.893 29 V CB 2.048 34.122 31.823 0.420 0.000 0.999 29 V HN 0.643 nan 8.190 nan 0.000 0.426 30 E N 1.995 122.270 120.200 0.125 0.000 2.210 30 E HA 0.695 5.045 4.350 -0.000 0.000 0.266 30 E C -0.285 176.305 176.600 -0.017 0.000 0.883 30 E CA -0.521 55.879 56.400 0.000 0.000 0.761 30 E CB 2.495 32.193 29.700 -0.003 0.000 1.156 30 E HN 0.861 nan 8.360 nan 0.000 0.412 31 G N 2.124 110.872 108.800 -0.086 0.000 2.571 31 G HA2 0.389 4.349 3.960 -0.000 0.000 0.304 31 G HA3 0.389 4.349 3.960 -0.000 0.000 0.304 31 G C -1.148 173.667 174.900 -0.142 0.000 1.314 31 G CA -0.498 44.575 45.100 -0.046 0.000 0.975 31 G HN 0.383 nan 8.290 nan 0.000 0.485 32 D N 0.523 120.827 120.400 -0.160 0.000 2.425 32 D HA 0.527 5.167 4.640 -0.000 0.000 0.240 32 D C 0.153 176.225 176.300 -0.381 0.000 1.080 32 D CA -0.010 53.846 54.000 -0.240 0.000 0.836 32 D CB 2.072 42.775 40.800 -0.162 0.000 1.125 32 D HN 0.565 nan 8.370 nan 0.000 0.525 33 G N 1.226 109.569 108.800 -0.761 0.000 2.568 33 G HA2 0.754 4.714 3.960 -0.000 0.000 0.313 33 G HA3 0.754 4.714 3.960 -0.000 0.000 0.313 33 G C -0.787 173.649 174.900 -0.774 0.000 1.227 33 G CA -0.724 43.672 45.100 -1.173 0.000 0.979 33 G HN 0.423 nan 8.290 nan 0.000 0.486 34 K N -1.230 118.899 120.400 -0.451 0.000 2.579 34 K HA 0.847 5.167 4.320 -0.000 0.000 0.284 34 K C -0.459 176.127 176.600 -0.024 0.000 0.990 34 K CA -0.696 55.525 56.287 -0.110 0.000 0.880 34 K CB 1.941 34.414 32.500 -0.045 0.000 1.488 34 K HN 1.535 nan 8.250 nan 0.000 0.425 35 G N 0.698 109.626 108.800 0.212 0.000 2.321 35 G HA2 0.270 4.229 3.960 -0.000 0.000 0.296 35 G HA3 0.270 4.229 3.960 -0.000 0.000 0.296 35 G C -1.924 173.292 174.900 0.526 0.000 1.287 35 G CA -1.123 44.161 45.100 0.307 0.000 0.846 35 G HN 0.396 nan 8.290 nan 0.000 0.508 36 K N 1.865 122.526 120.400 0.435 0.000 2.414 36 K HA 0.327 4.647 4.320 -0.000 0.000 0.251 36 K C -1.795 174.949 176.600 0.240 0.000 1.037 36 K CA -1.786 54.681 56.287 0.300 0.000 0.980 36 K CB 2.872 35.499 32.500 0.212 0.000 1.280 36 K HN 0.168 nan 8.250 nan 0.000 0.451 37 P HA -0.186 nan 4.420 nan 0.000 0.219 37 P C 0.455 177.563 177.300 -0.319 0.000 1.146 37 P CA 1.349 64.198 63.100 -0.419 0.000 0.808 37 P CB 0.082 31.242 31.700 -0.900 0.000 0.779 38 Y N -0.186 120.129 120.300 0.024 0.000 2.511 38 Y HA 0.064 4.614 4.550 -0.000 0.000 0.279 38 Y C 2.233 178.171 175.900 0.063 0.000 1.157 38 Y CA 0.309 58.434 58.100 0.041 0.000 1.300 38 Y CB -0.163 38.313 38.460 0.027 0.000 1.052 38 Y HN -0.068 nan 8.280 nan 0.000 0.529 39 E N -0.674 119.638 120.200 0.187 0.000 2.460 39 E HA 0.160 4.510 4.350 -0.000 0.000 0.200 39 E C 1.537 178.211 176.600 0.125 0.000 1.011 39 E CA 0.654 57.142 56.400 0.147 0.000 0.912 39 E CB 0.394 30.178 29.700 0.140 0.000 0.953 39 E HN 0.366 nan 8.360 nan 0.000 0.494 40 G N 2.370 111.253 108.800 0.137 0.000 2.246 40 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.273 40 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.273 40 G C -0.305 174.683 174.900 0.146 0.000 1.055 40 G CA 0.508 45.689 45.100 0.135 0.000 0.851 40 G HN 0.263 nan 8.290 nan 0.000 0.500 41 E N -0.152 120.161 120.200 0.187 0.000 2.210 41 E HA 0.595 4.945 4.350 -0.000 0.000 0.266 41 E C 0.127 176.832 176.600 0.176 0.000 0.883 41 E CA -0.703 55.789 56.400 0.153 0.000 0.761 41 E CB 1.359 31.135 29.700 0.127 0.000 1.156 41 E HN 0.661 nan 8.360 nan 0.000 0.412 42 Q N 0.894 120.752 119.800 0.096 0.000 2.482 42 Q HA 0.650 4.990 4.340 -0.000 0.000 0.286 42 Q C -1.337 174.678 176.000 0.025 0.000 1.007 42 Q CA -0.962 54.848 55.803 0.011 0.000 0.801 42 Q CB 2.426 31.061 28.738 -0.172 0.000 1.455 42 Q HN 0.379 nan 8.270 nan 0.000 0.398 43 T N 0.208 114.759 114.554 -0.004 0.000 2.909 43 T HA 0.634 4.984 4.350 -0.000 0.000 0.299 43 T C -1.967 172.702 174.700 -0.052 0.000 1.073 43 T CA -0.539 61.564 62.100 0.004 0.000 0.999 43 T CB 2.018 70.885 68.868 -0.001 0.000 1.098 43 T HN 0.575 nan 8.240 nan 0.000 0.477 44 V N 4.428 124.340 119.914 -0.003 0.000 2.841 44 V HA 0.670 4.790 4.120 -0.000 0.000 0.310 44 V C -1.322 174.763 176.094 -0.015 0.000 1.090 44 V CA -0.776 61.492 62.300 -0.052 0.000 0.930 44 V CB 2.124 33.998 31.823 0.085 0.000 1.014 44 V HN 0.932 nan 8.190 nan 0.000 0.425 45 K N 6.422 126.785 120.400 -0.062 0.000 2.265 45 K HA 0.600 4.920 4.320 -0.000 0.000 0.267 45 K C -1.410 175.168 176.600 -0.037 0.000 0.994 45 K CA -0.690 55.566 56.287 -0.052 0.000 0.860 45 K CB 1.497 33.953 32.500 -0.073 0.000 1.099 45 K HN 0.366 nan 8.250 nan 0.000 0.448 46 L N 2.308 123.506 121.223 -0.040 0.000 2.325 46 L HA 0.484 4.824 4.340 -0.000 0.000 0.278 46 L C 0.145 176.962 176.870 -0.089 0.000 1.023 46 L CA -0.392 54.436 54.840 -0.019 0.000 0.811 46 L CB 1.546 43.632 42.059 0.045 0.000 1.249 46 L HN 0.605 nan 8.230 nan 0.000 0.431 47 T N 1.553 116.092 114.554 -0.025 0.000 2.841 47 T HA 0.412 4.762 4.350 -0.000 0.000 0.285 47 T C -0.125 174.599 174.700 0.039 0.000 0.991 47 T CA -0.435 61.648 62.100 -0.027 0.000 0.966 47 T CB 2.049 70.910 68.868 -0.012 0.000 0.962 47 T HN 0.187 nan 8.240 nan 0.000 0.438 48 V N 4.594 124.523 119.914 0.026 0.000 2.381 48 V HA 0.120 4.240 4.120 -0.000 0.000 0.257 48 V C 1.774 177.924 176.094 0.094 0.000 1.057 48 V CA 0.243 62.603 62.300 0.100 0.000 1.013 48 V CB -0.058 31.811 31.823 0.075 0.000 1.069 48 V HN 1.172 nan 8.190 nan 0.000 0.484 49 T N 1.473 116.101 114.554 0.123 0.000 3.054 49 T HA 0.154 4.504 4.350 -0.000 0.000 0.259 49 T C 0.576 175.346 174.700 0.117 0.000 1.092 49 T CA 0.231 62.395 62.100 0.108 0.000 1.121 49 T CB 0.422 69.360 68.868 0.117 0.000 0.912 49 T HN 0.471 nan 8.240 nan 0.000 0.489 50 K N -0.448 120.037 120.400 0.141 0.000 2.498 50 K HA 0.496 4.816 4.320 -0.000 0.000 0.254 50 K C 0.323 177.028 176.600 0.175 0.000 0.933 50 K CA -0.116 56.260 56.287 0.148 0.000 0.806 50 K CB 1.490 34.091 32.500 0.168 0.000 1.301 50 K HN 0.162 nan 8.250 nan 0.000 0.432 51 G N 1.351 110.257 108.800 0.177 0.000 2.159 51 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.256 51 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.256 51 G C 0.275 175.355 174.900 0.299 0.000 0.977 51 G CA 0.005 45.240 45.100 0.226 0.000 0.652 51 G HN 0.857 nan 8.290 nan 0.000 0.531 52 G N 0.324 109.229 108.800 0.175 0.000 2.476 52 G HA2 0.675 4.635 3.960 -0.000 0.000 0.286 52 G HA3 0.675 4.635 3.960 -0.000 0.000 0.286 52 G C -1.169 173.777 174.900 0.076 0.000 1.177 52 G CA -0.354 44.805 45.100 0.098 0.000 0.870 52 G HN 0.334 nan 8.290 nan 0.000 0.528 53 P HA 0.244 nan 4.420 nan 0.000 0.275 53 P C -0.208 177.024 177.300 -0.112 0.000 1.228 53 P CA -0.401 62.678 63.100 -0.034 0.000 0.786 53 P CB 1.182 32.860 31.700 -0.036 0.000 0.927 54 L N 4.522 125.590 121.223 -0.257 0.000 2.410 54 L HA 0.153 4.493 4.340 -0.000 0.000 0.273 54 L C -1.188 175.309 176.870 -0.621 0.000 1.152 54 L CA -1.443 53.033 54.840 -0.606 0.000 0.855 54 L CB 0.349 41.752 42.059 -1.092 0.000 1.129 54 L HN 0.306 nan 8.230 nan 0.000 0.463 55 P HA 0.067 nan 4.420 nan 0.000 0.255 55 P C -0.785 176.401 177.300 -0.190 0.000 1.427 55 P CA 0.230 63.142 63.100 -0.313 0.000 0.863 55 P CB -0.313 31.238 31.700 -0.248 0.000 1.444 56 F N -2.698 117.082 119.950 -0.284 0.000 2.643 56 F HA 0.793 5.320 4.527 -0.000 0.000 0.314 56 F C -0.632 174.971 175.800 -0.328 0.000 1.096 56 F CA -2.393 55.411 58.000 -0.327 0.000 0.953 56 F CB 0.426 39.180 39.000 -0.410 0.000 1.345 56 F HN -0.198 nan 8.300 nan 0.000 0.468 57 A N 2.769 125.516 122.820 -0.120 0.000 2.546 57 A HA 0.013 4.333 4.320 -0.000 0.000 0.243 57 A C 0.788 178.292 177.584 -0.133 0.000 1.063 57 A CA -0.071 51.839 52.037 -0.211 0.000 0.757 57 A CB -0.291 18.588 19.000 -0.202 0.000 0.991 57 A HN 1.112 nan 8.150 nan 0.000 0.503 58 W N 2.716 123.774 121.300 -0.403 0.000 2.374 58 W HA -0.172 4.488 4.660 -0.000 0.000 0.288 58 W C 0.370 176.850 176.519 -0.066 0.000 1.218 58 W CA 1.883 59.072 57.345 -0.261 0.000 1.245 58 W CB -0.086 29.212 29.460 -0.270 0.000 1.126 58 W HN 0.842 nan 8.180 nan 0.000 0.545 59 D N 1.316 121.642 120.400 -0.123 0.000 2.190 59 D HA -0.251 4.389 4.640 -0.000 0.000 0.200 59 D C 2.028 178.436 176.300 0.180 0.000 0.992 59 D CA 2.284 56.256 54.000 -0.045 0.000 0.854 59 D CB -0.655 39.994 40.800 -0.253 0.000 0.936 59 D HN 0.518 nan 8.370 nan 0.000 0.462 60 I N -2.458 118.157 120.570 0.076 0.000 2.676 60 I HA -0.104 4.066 4.170 -0.000 0.000 0.259 60 I C 1.889 178.038 176.117 0.053 0.000 1.194 60 I CA 0.887 62.376 61.300 0.316 0.000 1.473 60 I CB -0.217 37.904 38.000 0.203 0.000 1.096 60 I HN -0.090 nan 8.210 nan 0.000 0.443 61 L N 1.153 122.114 121.223 -0.437 0.000 2.416 61 L HA 0.019 4.359 4.340 -0.000 0.000 0.216 61 L C 2.868 179.415 176.870 -0.538 0.000 1.098 61 L CA 0.883 55.295 54.840 -0.712 0.000 0.840 61 L CB -0.337 40.991 42.059 -1.218 0.000 0.981 61 L HN 0.405 nan 8.230 nan 0.000 0.462 62 S N 0.867 116.275 115.700 -0.487 0.000 2.370 62 S HA -0.082 4.388 4.470 -0.000 0.000 0.226 62 S C -0.710 173.947 174.600 0.094 0.000 1.033 62 S CA 0.909 59.071 58.200 -0.063 0.000 1.011 62 S CB -1.764 61.579 63.200 0.238 0.000 0.852 62 S HN 0.242 nan 8.310 nan 0.000 0.457 63 P HA 0.154 nan 4.420 nan 0.000 0.245 63 P C 0.700 178.058 177.300 0.096 0.000 1.212 63 P CA 0.458 63.573 63.100 0.025 0.000 0.774 63 P CB -0.006 31.662 31.700 -0.054 0.000 0.999 64 Q N -1.696 118.210 119.800 0.177 0.000 2.356 64 Q HA 0.086 4.426 4.340 -0.000 0.000 0.205 64 Q C 0.783 176.987 176.000 0.340 0.000 0.901 64 Q CA 0.287 56.302 55.803 0.353 0.000 0.938 64 Q CB -0.739 28.231 28.738 0.387 0.000 1.081 64 Q HN 0.262 nan 8.270 nan 0.000 0.517 70 I N 1.542 122.109 120.570 -0.004 0.000 2.394 70 I HA 0.063 4.233 4.170 -0.000 0.000 0.251 70 I C -0.952 175.134 176.117 -0.053 0.000 1.136 70 I CA 0.460 61.754 61.300 -0.009 0.000 1.425 70 I CB -2.620 35.369 38.000 -0.019 0.000 1.079 70 I HN 0.343 nan 8.210 nan 0.000 0.425 71 P HA -0.160 nan 4.420 nan 0.000 0.223 71 P C 0.812 177.896 177.300 -0.359 0.000 1.144 71 P CA 1.194 64.104 63.100 -0.317 0.000 0.783 71 P CB -0.272 30.948 31.700 -0.800 0.000 0.771 72 F N -0.466 119.391 119.950 -0.155 0.000 2.871 72 F HA 0.196 4.723 4.527 -0.000 0.000 0.317 72 F C 0.564 176.348 175.800 -0.028 0.000 1.193 72 F CA 0.081 58.041 58.000 -0.067 0.000 1.311 72 F CB -0.727 38.271 39.000 -0.003 0.000 1.380 72 F HN -0.311 nan 8.300 nan 0.000 0.557 73 T N 0.158 114.761 114.554 0.081 0.000 2.807 73 T HA 0.197 4.547 4.350 -0.000 0.000 0.279 73 T C -0.240 174.543 174.700 0.138 0.000 0.993 73 T CA -0.929 61.237 62.100 0.110 0.000 0.970 73 T CB 1.693 70.652 68.868 0.152 0.000 0.950 73 T HN 0.119 nan 8.240 nan 0.000 0.441 74 K N 3.259 123.707 120.400 0.081 0.000 2.315 74 K HA 0.200 4.520 4.320 -0.000 0.000 0.291 74 K C -1.272 175.349 176.600 0.035 0.000 1.074 74 K CA -0.209 56.131 56.287 0.090 0.000 0.936 74 K CB 0.150 32.688 32.500 0.062 0.000 1.049 74 K HN 0.540 nan 8.250 nan 0.000 0.471 75 Y N 4.879 125.194 120.300 0.025 0.000 2.331 75 Y HA 0.279 4.829 4.550 -0.000 0.000 0.338 75 Y C -1.795 174.116 175.900 0.019 0.000 0.992 75 Y CA -2.201 55.901 58.100 0.003 0.000 1.121 75 Y CB 1.226 39.671 38.460 -0.025 0.000 1.184 75 Y HN 0.639 nan 8.280 nan 0.000 0.469 76 P HA 0.070 nan 4.420 nan 0.000 0.269 76 P C 0.232 177.585 177.300 0.089 0.000 1.215 76 P CA -0.057 63.083 63.100 0.066 0.000 0.780 76 P CB 0.832 32.545 31.700 0.022 0.000 0.898 77 E N 0.980 121.216 120.200 0.060 0.000 2.160 77 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 77 E C 0.866 177.489 176.600 0.038 0.000 0.991 77 E CA 1.352 57.779 56.400 0.046 0.000 0.810 77 E CB -0.178 29.538 29.700 0.027 0.000 0.742 77 E HN 0.608 nan 8.360 nan 0.000 0.466 78 D N 0.233 120.654 120.400 0.034 0.000 2.339 78 D HA -0.011 4.629 4.640 -0.000 0.000 0.217 78 D C 0.382 176.697 176.300 0.024 0.000 1.050 78 D CA 0.129 54.145 54.000 0.026 0.000 0.856 78 D CB -0.003 40.811 40.800 0.023 0.000 0.922 78 D HN 0.136 nan 8.370 nan 0.000 0.518 79 I N 1.143 121.735 120.570 0.036 0.000 2.382 79 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 79 I C -2.494 173.645 176.117 0.037 0.000 1.002 79 I CA -2.465 58.845 61.300 0.017 0.000 1.135 79 I CB 1.993 39.978 38.000 -0.025 0.000 1.288 79 I HN -0.392 nan 8.210 nan 0.000 0.448 80 P HA -0.029 nan 4.420 nan 0.000 0.264 80 P C -0.677 176.482 177.300 -0.236 0.000 1.193 80 P CA -0.023 63.031 63.100 -0.077 0.000 0.763 80 P CB 0.486 32.161 31.700 -0.042 0.000 0.810 81 D N 2.530 122.722 120.400 -0.346 0.000 2.468 81 D HA 0.013 4.653 4.640 -0.000 0.000 0.218 81 D C 0.834 176.874 176.300 -0.433 0.000 1.155 81 D CA -0.395 53.168 54.000 -0.728 0.000 0.924 81 D CB -0.151 40.314 40.800 -0.558 0.000 1.029 81 D HN 0.327 nan 8.370 nan 0.000 0.515 82 Y N 3.387 123.388 120.300 -0.500 0.000 2.081 82 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 82 Y C 1.781 177.467 175.900 -0.356 0.000 1.163 82 Y CA 1.790 59.691 58.100 -0.333 0.000 1.135 82 Y CB -0.055 38.237 38.460 -0.280 0.000 0.970 82 Y HN 0.266 nan 8.280 nan 0.000 0.498 83 V N 0.491 120.167 119.914 -0.396 0.000 2.358 83 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 83 V C 2.260 178.197 176.094 -0.263 0.000 1.047 83 V CA 2.233 64.189 62.300 -0.573 0.000 1.035 83 V CB -0.493 30.894 31.823 -0.728 0.000 0.658 83 V HN 0.338 nan 8.190 nan 0.000 0.452 84 K N -0.455 119.843 120.400 -0.170 0.000 2.148 84 K HA -0.176 4.144 4.320 -0.000 0.000 0.204 84 K C 2.215 178.859 176.600 0.073 0.000 1.050 84 K CA 1.235 57.544 56.287 0.035 0.000 0.942 84 K CB -0.153 32.304 32.500 -0.072 0.000 0.724 84 K HN 0.533 nan 8.250 nan 0.000 0.446 85 Q N 0.232 119.974 119.800 -0.096 0.000 2.224 85 Q HA -0.118 4.222 4.340 -0.000 0.000 0.203 85 Q C 2.125 178.054 176.000 -0.119 0.000 0.970 85 Q CA 1.630 57.372 55.803 -0.102 0.000 0.865 85 Q CB -0.025 28.609 28.738 -0.173 0.000 0.922 85 Q HN 0.326 nan 8.270 nan 0.000 0.445 86 S N -0.327 115.233 115.700 -0.233 0.000 2.447 86 S HA -0.072 4.398 4.470 -0.000 0.000 0.233 86 S C 0.492 174.942 174.600 -0.250 0.000 1.006 86 S CA 0.152 58.164 58.200 -0.313 0.000 0.957 86 S CB -0.221 62.704 63.200 -0.459 0.000 0.773 86 S HN 0.107 nan 8.310 nan 0.000 0.507 87 F N 2.648 122.618 119.950 0.034 0.000 2.382 87 F HA 0.386 4.913 4.527 -0.000 0.000 0.331 87 F C -0.921 174.906 175.800 0.045 0.000 1.121 87 F CA -2.198 55.856 58.000 0.091 0.000 1.183 87 F CB 0.602 39.698 39.000 0.160 0.000 1.207 87 F HN -0.066 nan 8.300 nan 0.000 0.555 88 P HA -0.091 nan 4.420 nan 0.000 0.229 88 P C 0.762 178.198 177.300 0.227 0.000 1.160 88 P CA 1.077 64.363 63.100 0.310 0.000 0.777 88 P CB 0.239 32.040 31.700 0.168 0.000 0.814 89 E N 0.392 120.634 120.200 0.070 0.000 2.097 89 E HA 0.044 4.394 4.350 -0.000 0.000 0.196 89 E C 1.421 177.968 176.600 -0.089 0.000 1.000 89 E CA 1.566 57.962 56.400 -0.006 0.000 0.804 89 E CB -0.881 28.795 29.700 -0.040 0.000 0.740 89 E HN 0.375 nan 8.360 nan 0.000 0.454 90 G N -0.815 107.765 108.800 -0.368 0.000 2.627 90 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.214 90 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.214 90 G C -0.514 174.219 174.900 -0.278 0.000 1.331 90 G CA -0.464 44.220 45.100 -0.693 0.000 0.891 90 G HN 0.437 nan 8.290 nan 0.000 0.539 91 F N -1.981 117.764 119.950 -0.342 0.000 2.711 91 F HA 0.904 5.431 4.527 -0.000 0.000 0.313 91 F C -0.030 175.774 175.800 0.007 0.000 1.141 91 F CA -0.263 57.660 58.000 -0.128 0.000 0.941 91 F CB 1.308 40.255 39.000 -0.088 0.000 1.349 91 F HN 1.376 nan 8.300 nan 0.000 0.464 92 T N -0.728 113.815 114.554 -0.018 0.000 2.924 92 T HA 0.727 5.077 4.350 -0.000 0.000 0.291 92 T C -1.396 173.389 174.700 0.142 0.000 1.045 92 T CA -0.583 61.418 62.100 -0.166 0.000 1.015 92 T CB 2.032 70.836 68.868 -0.107 0.000 1.103 92 T HN 1.207 nan 8.240 nan 0.000 0.496 93 W N 0.383 121.647 121.300 -0.060 0.000 2.936 93 W HA 0.750 5.410 4.660 -0.000 0.000 0.338 93 W C -1.447 174.983 176.519 -0.149 0.000 1.121 93 W CA -0.991 56.306 57.345 -0.079 0.000 1.209 93 W CB 1.015 30.424 29.460 -0.084 0.000 1.420 93 W HN 0.718 nan 8.180 nan 0.000 0.516 94 E N 2.574 122.854 120.200 0.134 0.000 2.199 94 E HA 0.422 4.772 4.350 -0.000 0.000 0.265 94 E C -1.001 175.635 176.600 0.060 0.000 0.882 94 E CA -0.917 55.506 56.400 0.038 0.000 0.759 94 E CB 3.153 32.826 29.700 -0.046 0.000 1.148 94 E HN 0.358 nan 8.360 nan 0.000 0.412 95 R N 3.657 124.208 120.500 0.085 0.000 2.621 95 R HA 0.524 4.864 4.340 -0.000 0.000 0.292 95 R C -1.253 174.955 176.300 -0.154 0.000 0.969 95 R CA -0.530 55.542 56.100 -0.046 0.000 0.887 95 R CB 0.979 31.288 30.300 0.016 0.000 1.180 95 R HN 0.508 nan 8.270 nan 0.000 0.450 96 I N 4.918 125.359 120.570 -0.215 0.000 2.404 96 I HA 0.353 4.523 4.170 -0.000 0.000 0.293 96 I C -0.352 175.571 176.117 -0.324 0.000 0.992 96 I CA -0.695 60.471 61.300 -0.222 0.000 1.149 96 I CB 2.033 39.938 38.000 -0.157 0.000 1.315 96 I HN 0.480 nan 8.210 nan 0.000 0.446 97 M N 6.003 125.408 119.600 -0.325 0.000 2.078 97 M HA 0.372 4.852 4.480 -0.000 0.000 0.320 97 M C -0.881 175.274 176.300 -0.242 0.000 0.969 97 M CA -0.405 54.654 55.300 -0.402 0.000 0.929 97 M CB 1.206 33.533 32.600 -0.455 0.000 1.504 97 M HN 0.394 nan 8.290 nan 0.000 0.419 98 N N 3.653 122.216 118.700 -0.227 0.000 2.501 98 N HA 0.380 5.120 4.740 -0.000 0.000 0.245 98 N C -1.327 174.093 175.510 -0.151 0.000 0.974 98 N CA -0.082 52.899 53.050 -0.116 0.000 0.941 98 N CB 0.822 39.274 38.487 -0.059 0.000 1.122 98 N HN 0.415 nan 8.380 nan 0.000 0.507 99 F N 0.854 120.788 119.950 -0.027 0.000 2.389 99 F HA 0.103 4.630 4.527 -0.000 0.000 0.337 99 F C 2.116 177.913 175.800 -0.005 0.000 1.112 99 F CA -0.595 57.374 58.000 -0.052 0.000 1.192 99 F CB 1.066 40.049 39.000 -0.027 0.000 1.185 99 F HN 0.467 nan 8.300 nan 0.000 0.552 100 E N -0.104 120.205 120.200 0.181 0.000 2.338 100 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 100 E C 0.461 177.190 176.600 0.215 0.000 1.007 100 E CA 1.227 57.730 56.400 0.173 0.000 0.849 100 E CB -0.359 29.434 29.700 0.154 0.000 0.774 100 E HN 0.667 nan 8.360 nan 0.000 0.506 101 D N -0.339 120.251 120.400 0.316 0.000 2.358 101 D HA 0.132 4.772 4.640 -0.000 0.000 0.224 101 D C 1.229 177.604 176.300 0.125 0.000 1.123 101 D CA 0.289 54.422 54.000 0.222 0.000 0.833 101 D CB 0.542 41.490 40.800 0.246 0.000 0.946 101 D HN 0.317 nan 8.370 nan 0.000 0.505 102 G N -0.401 108.462 108.800 0.105 0.000 2.238 102 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 102 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 102 G C 0.557 175.436 174.900 -0.035 0.000 0.996 102 G CA -0.019 45.100 45.100 0.032 0.000 0.632 102 G HN 0.793 nan 8.290 nan 0.000 0.503 103 A N -0.016 122.746 122.820 -0.096 0.000 2.462 103 A HA 0.629 4.949 4.320 -0.000 0.000 0.243 103 A C 0.238 177.733 177.584 -0.148 0.000 1.076 103 A CA 0.874 52.668 52.037 -0.405 0.000 0.773 103 A CB 0.860 19.155 19.000 -1.174 0.000 1.010 103 A HN 1.262 nan 8.150 nan 0.000 0.493 104 V N 1.749 121.537 119.914 -0.210 0.000 2.638 104 V HA 0.391 4.511 4.120 -0.000 0.000 0.306 104 V C -0.481 175.567 176.094 -0.076 0.000 1.052 104 V CA -0.576 61.680 62.300 -0.073 0.000 0.885 104 V CB 1.504 33.282 31.823 -0.075 0.000 0.999 104 V HN 1.055 nan 8.190 nan 0.000 0.424 105 C N 2.979 122.254 119.300 -0.042 0.000 2.455 105 C HA 0.822 5.282 4.460 -0.000 0.000 0.320 105 C C 0.473 175.308 174.990 -0.258 0.000 1.226 105 C CA -0.681 58.230 59.018 -0.179 0.000 1.569 105 C CB 1.506 29.152 27.740 -0.157 0.000 2.200 105 C HN 0.962 nan 8.230 nan 0.000 0.491 106 T N 0.022 114.390 114.554 -0.310 0.000 2.807 106 T HA 0.772 5.122 4.350 -0.000 0.000 0.279 106 T C -0.840 173.677 174.700 -0.305 0.000 0.993 106 T CA -0.488 61.463 62.100 -0.249 0.000 0.970 106 T CB 1.088 69.857 68.868 -0.165 0.000 0.950 106 T HN 0.483 nan 8.240 nan 0.000 0.441 107 V N 2.744 122.540 119.914 -0.197 0.000 2.577 107 V HA 0.740 4.860 4.120 -0.000 0.000 0.303 107 V C -0.086 175.924 176.094 -0.140 0.000 1.042 107 V CA -0.962 61.267 62.300 -0.119 0.000 0.872 107 V CB 1.744 33.623 31.823 0.094 0.000 0.998 107 V HN 1.193 nan 8.190 nan 0.000 0.423 108 S N 3.016 118.571 115.700 -0.242 0.000 2.500 108 S HA 0.759 5.229 4.470 -0.000 0.000 0.301 108 S C -0.839 173.417 174.600 -0.573 0.000 1.092 108 S CA -0.774 57.207 58.200 -0.365 0.000 1.030 108 S CB 1.800 64.870 63.200 -0.216 0.000 1.031 108 S HN 0.869 nan 8.310 nan 0.000 0.483 109 N N 0.988 119.149 118.700 -0.898 0.000 2.240 109 N HA 0.405 5.145 4.740 -0.000 0.000 0.302 109 N C -2.119 173.042 175.510 -0.581 0.000 1.106 109 N CA -0.522 51.965 53.050 -0.938 0.000 0.778 109 N CB 2.030 39.342 38.487 -1.957 0.000 1.431 109 N HN 0.742 nan 8.380 nan 0.000 0.479 110 D N 1.687 121.900 120.400 -0.311 0.000 2.502 110 D HA 0.304 4.944 4.640 -0.000 0.000 0.249 110 D C -1.258 174.994 176.300 -0.080 0.000 1.092 110 D CA -0.302 53.583 54.000 -0.192 0.000 0.839 110 D CB 1.454 42.223 40.800 -0.052 0.000 1.264 110 D HN 0.454 nan 8.370 nan 0.000 0.511 111 S N 1.681 117.257 115.700 -0.208 0.000 2.456 111 S HA 0.529 4.999 4.470 -0.000 0.000 0.316 111 S C -0.300 174.482 174.600 0.303 0.000 1.089 111 S CA -0.707 57.554 58.200 0.101 0.000 1.101 111 S CB 1.424 64.522 63.200 -0.169 0.000 0.995 111 S HN 0.546 nan 8.310 nan 0.000 0.468 112 S N 2.680 118.670 115.700 0.484 0.000 2.632 112 S HA 0.812 5.282 4.470 -0.000 0.000 0.289 112 S C -0.786 174.153 174.600 0.565 0.000 1.115 112 S CA -0.838 57.659 58.200 0.495 0.000 0.889 112 S CB 1.332 64.705 63.200 0.288 0.000 1.116 112 S HN 0.665 nan 8.310 nan 0.000 0.486 113 I N 0.485 121.315 120.570 0.433 0.000 2.608 113 I HA 0.519 4.689 4.170 -0.000 0.000 0.295 113 I C -1.360 174.793 176.117 0.060 0.000 1.049 113 I CA -0.579 60.798 61.300 0.129 0.000 1.063 113 I CB 2.002 39.991 38.000 -0.018 0.000 1.248 113 I HN 0.875 nan 8.210 nan 0.000 0.424 114 Q N 5.439 125.218 119.800 -0.034 0.000 2.444 114 Q HA 0.428 4.768 4.340 -0.000 0.000 0.251 114 Q C 0.120 176.082 176.000 -0.064 0.000 0.939 114 Q CA 0.281 56.075 55.803 -0.015 0.000 0.740 114 Q CB 1.546 30.298 28.738 0.023 0.000 1.308 114 Q HN 1.030 nan 8.270 nan 0.000 0.461 115 G N 3.770 112.529 108.800 -0.068 0.000 2.602 115 G HA2 -0.436 3.524 3.960 -0.000 0.000 0.310 115 G HA3 -0.436 3.524 3.960 -0.000 0.000 0.310 115 G C 0.496 175.309 174.900 -0.144 0.000 1.183 115 G CA 0.529 45.582 45.100 -0.079 0.000 0.979 115 G HN 0.681 nan 8.290 nan 0.000 0.545 116 N N 0.398 119.027 118.700 -0.118 0.000 2.336 116 N HA 0.162 4.902 4.740 -0.000 0.000 0.189 116 N C -0.191 175.217 175.510 -0.170 0.000 1.113 116 N CA 0.681 53.653 53.050 -0.131 0.000 0.858 116 N CB -0.040 38.414 38.487 -0.055 0.000 0.970 116 N HN 0.592 nan 8.380 nan 0.000 0.471 117 C N 0.903 120.081 119.300 -0.203 0.000 2.396 117 C HA 0.531 4.991 4.460 -0.000 0.000 0.321 117 C C -0.638 174.220 174.990 -0.219 0.000 1.233 117 C CA -0.907 58.030 59.018 -0.135 0.000 1.440 117 C CB -0.530 27.191 27.740 -0.033 0.000 2.110 117 C HN 0.110 nan 8.230 nan 0.000 0.473 118 F N 3.189 123.146 119.950 0.012 0.000 2.389 118 F HA 0.485 5.012 4.527 -0.000 0.000 0.337 118 F C 1.084 176.772 175.800 -0.186 0.000 1.112 118 F CA 0.201 58.149 58.000 -0.086 0.000 1.192 118 F CB 1.291 40.200 39.000 -0.152 0.000 1.185 118 F HN 0.434 nan 8.300 nan 0.000 0.552 119 T N 2.561 117.154 114.554 0.065 0.000 2.840 119 T HA 0.405 4.755 4.350 -0.000 0.000 0.287 119 T C -1.435 173.282 174.700 0.028 0.000 0.991 119 T CA -0.541 61.549 62.100 -0.017 0.000 0.964 119 T CB 0.296 69.234 68.868 0.116 0.000 0.954 119 T HN 0.133 nan 8.240 nan 0.000 0.438 120 Y N 1.929 122.290 120.300 0.101 0.000 2.331 120 Y HA 0.429 4.979 4.550 -0.000 0.000 0.338 120 Y C 0.434 176.300 175.900 -0.057 0.000 0.976 120 Y CA -1.410 56.715 58.100 0.043 0.000 1.137 120 Y CB 0.468 38.980 38.460 0.088 0.000 1.172 120 Y HN 0.655 nan 8.280 nan 0.000 0.478 121 H N 1.627 120.833 119.070 0.226 0.000 2.541 121 H HA 0.637 5.193 4.556 -0.000 0.000 0.316 121 H C -0.910 174.431 175.328 0.022 0.000 1.043 121 H CA -0.607 55.531 56.048 0.150 0.000 1.232 121 H CB 1.057 30.868 29.762 0.082 0.000 1.406 121 H HN 0.404 nan 8.280 nan 0.000 0.469 122 V N 4.672 124.676 119.914 0.151 0.000 2.540 122 V HA 0.317 4.437 4.120 -0.000 0.000 0.302 122 V C -0.357 175.777 176.094 0.067 0.000 1.035 122 V CA -0.994 61.327 62.300 0.034 0.000 0.873 122 V CB 1.700 33.582 31.823 0.098 0.000 0.992 122 V HN 0.643 nan 8.190 nan 0.000 0.428 123 K N 4.357 124.759 120.400 0.005 0.000 2.394 123 K HA 0.485 4.805 4.320 -0.000 0.000 0.260 123 K C -1.247 175.401 176.600 0.080 0.000 0.967 123 K CA -0.309 55.996 56.287 0.031 0.000 0.855 123 K CB 2.333 34.823 32.500 -0.017 0.000 1.101 123 K HN 0.590 nan 8.250 nan 0.000 0.433 124 F N 1.437 121.386 119.950 -0.002 0.000 2.436 124 F HA 0.293 4.820 4.527 -0.000 0.000 0.340 124 F C -0.044 175.799 175.800 0.072 0.000 1.113 124 F CA -0.361 57.688 58.000 0.081 0.000 1.022 124 F CB 1.597 40.749 39.000 0.255 0.000 1.128 124 F HN 0.335 nan 8.300 nan 0.000 0.466 125 S N 4.374 119.862 115.700 -0.353 0.000 2.789 125 S HA 0.709 5.179 4.470 -0.000 0.000 0.286 125 S C -0.609 173.836 174.600 -0.259 0.000 1.153 125 S CA -0.304 57.808 58.200 -0.146 0.000 1.084 125 S CB 0.355 63.502 63.200 -0.088 0.000 1.036 125 S HN 1.075 nan 8.310 nan 0.000 0.484 126 G N 3.416 112.235 108.800 0.031 0.000 2.495 126 G HA2 0.766 4.726 3.960 -0.000 0.000 0.318 126 G HA3 0.766 4.726 3.960 -0.000 0.000 0.318 126 G C -1.255 173.788 174.900 0.239 0.000 1.257 126 G CA -0.740 44.475 45.100 0.192 0.000 0.962 126 G HN 0.995 nan 8.290 nan 0.000 0.483 127 L N -1.197 120.087 121.223 0.102 0.000 2.765 127 L HA 0.723 5.063 4.340 -0.000 0.000 0.263 127 L C 0.030 176.829 176.870 -0.118 0.000 1.068 127 L CA -1.315 53.567 54.840 0.070 0.000 0.903 127 L CB 0.987 43.074 42.059 0.047 0.000 1.512 127 L HN 0.397 nan 8.230 nan 0.000 0.404 128 N N -1.077 117.601 118.700 -0.037 0.000 2.741 128 N HA -0.218 4.522 4.740 -0.000 0.000 0.250 128 N C -0.945 174.478 175.510 -0.145 0.000 1.115 128 N CA 0.968 53.972 53.050 -0.076 0.000 0.724 128 N CB -1.595 36.835 38.487 -0.095 0.000 1.090 128 N HN 0.597 nan 8.380 nan 0.000 0.558 129 F N 1.095 121.033 119.950 -0.020 0.000 2.471 129 F HA 0.258 4.785 4.527 -0.000 0.000 0.365 129 F C -1.399 174.379 175.800 -0.036 0.000 1.095 129 F CA -1.791 56.177 58.000 -0.053 0.000 1.174 129 F CB 0.442 39.378 39.000 -0.106 0.000 1.105 129 F HN -0.128 nan 8.300 nan 0.000 0.535 130 P HA 0.002 nan 4.420 nan 0.000 0.264 130 P C -1.837 175.493 177.300 0.051 0.000 1.193 130 P CA -0.988 62.148 63.100 0.061 0.000 0.763 130 P CB 0.295 32.014 31.700 0.031 0.000 0.810 131 P HA -0.185 nan 4.420 nan 0.000 0.218 131 P C 0.485 177.784 177.300 -0.002 0.000 1.148 131 P CA 1.606 64.720 63.100 0.024 0.000 0.822 131 P CB 0.090 31.804 31.700 0.025 0.000 0.784 132 N N -0.496 118.199 118.700 -0.009 0.000 2.268 132 N HA 0.091 4.831 4.740 -0.000 0.000 0.204 132 N C 1.122 176.600 175.510 -0.052 0.000 1.124 132 N CA 0.211 53.245 53.050 -0.027 0.000 0.838 132 N CB 0.227 38.702 38.487 -0.020 0.000 0.994 132 N HN 0.135 nan 8.380 nan 0.000 0.489 133 G N 1.205 109.969 108.800 -0.059 0.000 2.580 133 G HA2 0.231 4.191 3.960 -0.000 0.000 0.278 133 G HA3 0.231 4.191 3.960 -0.000 0.000 0.278 133 G C -1.484 173.304 174.900 -0.187 0.000 1.212 133 G CA -0.881 44.147 45.100 -0.120 0.000 0.939 133 G HN -0.073 nan 8.290 nan 0.000 0.513 134 P HA -0.084 nan 4.420 nan 0.000 0.218 134 P C 1.908 179.042 177.300 -0.277 0.000 1.148 134 P CA 0.475 63.362 63.100 -0.355 0.000 0.822 134 P CB 0.141 31.457 31.700 -0.640 0.000 0.784 135 V N -1.034 118.716 119.914 -0.273 0.000 2.302 135 V HA -0.164 3.956 4.120 -0.000 0.000 0.243 135 V C 2.298 178.265 176.094 -0.211 0.000 1.036 135 V CA 1.596 63.739 62.300 -0.262 0.000 1.020 135 V CB -1.010 30.545 31.823 -0.446 0.000 0.657 135 V HN 0.052 nan 8.190 nan 0.000 0.453 136 M N -0.513 118.991 119.600 -0.159 0.000 2.394 136 M HA -0.033 4.447 4.480 -0.000 0.000 0.264 136 M C 1.874 178.120 176.300 -0.090 0.000 1.073 136 M CA 1.230 56.474 55.300 -0.093 0.000 1.111 136 M CB -0.951 31.626 32.600 -0.039 0.000 1.401 136 M HN 0.323 nan 8.290 nan 0.000 0.448 137 Q N 0.599 120.335 119.800 -0.106 0.000 2.360 137 Q HA 0.106 4.446 4.340 -0.000 0.000 0.202 137 Q C -0.042 175.890 176.000 -0.114 0.000 0.915 137 Q CA 0.065 55.810 55.803 -0.097 0.000 0.943 137 Q CB 0.147 28.832 28.738 -0.089 0.000 1.064 137 Q HN 0.461 nan 8.270 nan 0.000 0.511 138 K N 0.925 121.237 120.400 -0.146 0.000 3.257 138 K HA -0.161 4.159 4.320 -0.000 0.000 0.270 138 K C 0.161 176.670 176.600 -0.150 0.000 0.984 138 K CA 0.299 56.481 56.287 -0.175 0.000 0.739 138 K CB -0.534 31.854 32.500 -0.186 0.000 1.351 138 K HN 0.015 nan 8.250 nan 0.000 0.463 139 K N -0.011 120.300 120.400 -0.148 0.000 2.399 139 K HA 0.023 4.343 4.320 -0.000 0.000 0.204 139 K C 0.721 177.246 176.600 -0.124 0.000 1.023 139 K CA 0.424 56.637 56.287 -0.124 0.000 1.127 139 K CB 0.751 33.179 32.500 -0.120 0.000 0.856 139 K HN 0.536 nan 8.250 nan 0.000 0.514 140 T N -1.291 113.175 114.554 -0.146 0.000 2.909 140 T HA 0.319 4.669 4.350 -0.000 0.000 0.286 140 T C 0.372 174.994 174.700 -0.130 0.000 1.002 140 T CA -0.554 61.462 62.100 -0.139 0.000 1.074 140 T CB 1.536 70.305 68.868 -0.166 0.000 0.984 140 T HN 0.042 nan 8.240 nan 0.000 0.495 141 Q N 1.075 120.808 119.800 -0.112 0.000 2.215 141 Q HA 0.465 4.805 4.340 -0.000 0.000 0.337 141 Q C 0.396 176.367 176.000 -0.048 0.000 0.887 141 Q CA -0.597 55.168 55.803 -0.065 0.000 1.134 141 Q CB 0.856 29.568 28.738 -0.042 0.000 1.303 141 Q HN 1.324 nan 8.270 nan 0.000 0.421 142 G N 0.458 109.198 108.800 -0.101 0.000 2.690 142 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 142 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 142 G C -1.133 173.711 174.900 -0.094 0.000 1.277 142 G CA -1.105 43.962 45.100 -0.055 0.000 0.799 142 G HN 0.261 nan 8.290 nan 0.000 0.613 143 W N 1.067 122.419 121.300 0.088 0.000 2.261 143 W HA 0.539 5.199 4.660 -0.000 0.000 0.323 143 W C 1.019 177.573 176.519 0.058 0.000 1.243 143 W CA -0.482 56.902 57.345 0.064 0.000 1.210 143 W CB 0.673 30.145 29.460 0.019 0.000 1.149 143 W HN 0.500 nan 8.180 nan 0.000 0.562 144 E N 3.071 123.459 120.200 0.313 0.000 2.404 144 E HA 0.077 4.427 4.350 -0.000 0.000 0.261 144 E C -1.889 174.800 176.600 0.149 0.000 1.074 144 E CA -1.424 55.097 56.400 0.203 0.000 0.917 144 E CB -0.241 29.563 29.700 0.172 0.000 0.965 144 E HN 0.014 nan 8.360 nan 0.000 0.433 145 P HA -0.044 nan 4.420 nan 0.000 0.265 145 P C -0.528 176.776 177.300 0.007 0.000 1.187 145 P CA 0.255 63.381 63.100 0.043 0.000 0.766 145 P CB 0.510 32.230 31.700 0.034 0.000 0.820 146 S N 0.317 115.995 115.700 -0.037 0.000 2.671 146 S HA 0.722 5.192 4.470 -0.000 0.000 0.299 146 S C -0.738 173.825 174.600 -0.061 0.000 1.116 146 S CA -0.794 57.363 58.200 -0.073 0.000 0.912 146 S CB 1.739 64.834 63.200 -0.175 0.000 1.130 146 S HN 0.288 nan 8.310 nan 0.000 0.501 147 S N 0.339 116.011 115.700 -0.046 0.000 2.789 147 S HA 0.342 4.812 4.470 -0.000 0.000 0.286 147 S C -1.166 173.453 174.600 0.031 0.000 1.153 147 S CA -0.483 57.716 58.200 -0.001 0.000 1.084 147 S CB 0.622 63.820 63.200 -0.003 0.000 1.036 147 S HN 0.749 nan 8.310 nan 0.000 0.484 148 E N 3.236 123.433 120.200 -0.004 0.000 2.229 148 E HA 0.221 4.571 4.350 -0.000 0.000 0.283 148 E C -0.139 176.402 176.600 -0.097 0.000 1.030 148 E CA -0.677 55.684 56.400 -0.065 0.000 0.836 148 E CB 0.609 30.244 29.700 -0.108 0.000 1.068 148 E HN 0.427 nan 8.360 nan 0.000 0.401 149 R N 5.372 125.766 120.500 -0.178 0.000 2.234 149 R HA 0.281 4.621 4.340 -0.000 0.000 0.324 149 R C -1.270 174.725 176.300 -0.508 0.000 1.054 149 R CA -0.247 55.547 56.100 -0.510 0.000 0.912 149 R CB -0.086 30.009 30.300 -0.341 0.000 1.030 149 R HN 0.552 nan 8.270 nan 0.000 0.455 150 L N 6.513 127.274 121.223 -0.771 0.000 2.365 150 L HA 0.625 4.965 4.340 -0.000 0.000 0.273 150 L C -0.501 176.057 176.870 -0.521 0.000 1.000 150 L CA -0.884 53.586 54.840 -0.617 0.000 0.819 150 L CB 1.613 43.189 42.059 -0.805 0.000 1.284 150 L HN 0.621 nan 8.230 nan 0.000 0.418 151 F N 0.937 120.628 119.950 -0.431 0.000 2.686 151 F HA 0.926 5.453 4.527 -0.000 0.000 0.311 151 F C -1.019 174.701 175.800 -0.133 0.000 1.128 151 F CA -1.157 56.706 58.000 -0.228 0.000 0.946 151 F CB 1.409 40.332 39.000 -0.128 0.000 1.336 151 F HN 0.428 nan 8.300 nan 0.000 0.457 152 A N 2.291 125.047 122.820 -0.107 0.000 2.301 152 A HA 0.854 5.174 4.320 -0.000 0.000 0.312 152 A C -0.699 176.799 177.584 -0.144 0.000 1.182 152 A CA -0.789 51.126 52.037 -0.204 0.000 0.826 152 A CB 1.013 19.988 19.000 -0.042 0.000 1.134 152 A HN 0.948 nan 8.150 nan 0.000 0.501 153 R N 1.740 122.104 120.500 -0.228 0.000 2.522 153 R HA 0.465 4.805 4.340 -0.000 0.000 0.273 153 R C 0.368 176.624 176.300 -0.074 0.000 1.133 153 R CA 0.403 56.451 56.100 -0.086 0.000 0.969 153 R CB 1.125 31.389 30.300 -0.061 0.000 1.235 153 R HN 2.013 nan 8.270 nan 0.000 0.433 154 G N 2.103 110.895 108.800 -0.014 0.000 2.249 154 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.273 154 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.273 154 G C 0.809 175.713 174.900 0.007 0.000 1.036 154 G CA 0.787 45.886 45.100 -0.002 0.000 0.824 154 G HN 1.670 nan 8.290 nan 0.000 0.504 155 G N -2.087 106.723 108.800 0.016 0.000 2.179 155 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 155 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 155 G C 0.352 175.316 174.900 0.107 0.000 0.977 155 G CA 1.171 46.313 45.100 0.071 0.000 0.641 155 G HN 1.128 nan 8.290 nan 0.000 0.533 156 M N -0.395 119.184 119.600 -0.035 0.000 2.537 156 M HA 0.721 5.201 4.480 -0.000 0.000 0.324 156 M C -0.316 175.712 176.300 -0.452 0.000 1.187 156 M CA -1.070 54.147 55.300 -0.139 0.000 0.993 156 M CB 2.030 34.575 32.600 -0.092 0.000 1.666 156 M HN 0.067 nan 8.290 nan 0.000 0.461 157 L N 2.722 123.524 121.223 -0.701 0.000 2.282 157 L HA 0.553 4.893 4.340 -0.000 0.000 0.288 157 L C -1.366 175.316 176.870 -0.313 0.000 1.033 157 L CA -0.151 54.300 54.840 -0.647 0.000 0.807 157 L CB 0.749 42.270 42.059 -0.897 0.000 1.209 157 L HN 0.496 nan 8.230 nan 0.000 0.423 158 I N 4.729 125.001 120.570 -0.497 0.000 2.378 158 I HA 0.632 4.802 4.170 -0.000 0.000 0.291 158 I C 0.548 176.506 176.117 -0.266 0.000 0.992 158 I CA -0.069 60.981 61.300 -0.417 0.000 1.154 158 I CB 1.689 39.314 38.000 -0.625 0.000 1.315 158 I HN 0.669 nan 8.210 nan 0.000 0.448 159 G N 5.137 113.877 108.800 -0.100 0.000 2.461 159 G HA2 0.562 4.522 3.960 -0.000 0.000 0.323 159 G HA3 0.562 4.522 3.960 -0.000 0.000 0.323 159 G C -0.910 173.933 174.900 -0.094 0.000 1.229 159 G CA -0.550 44.513 45.100 -0.061 0.000 0.941 159 G HN 0.506 nan 8.290 nan 0.000 0.477 160 N N 1.448 120.074 118.700 -0.122 0.000 2.296 160 N HA 0.345 5.085 4.740 -0.000 0.000 0.294 160 N C -1.495 173.879 175.510 -0.227 0.000 1.033 160 N CA -0.658 52.287 53.050 -0.175 0.000 0.839 160 N CB 2.536 40.912 38.487 -0.185 0.000 1.395 160 N HN 0.446 nan 8.380 nan 0.000 0.479 161 N N 1.588 120.125 118.700 -0.271 0.000 2.371 161 N HA 0.347 5.087 4.740 -0.000 0.000 0.291 161 N C -1.586 173.717 175.510 -0.345 0.000 1.053 161 N CA -0.398 52.488 53.050 -0.273 0.000 0.870 161 N CB 1.173 39.502 38.487 -0.262 0.000 1.503 161 N HN 0.333 nan 8.380 nan 0.000 0.485 162 F N 3.544 123.434 119.950 -0.100 0.000 2.406 162 F HA 0.352 4.879 4.527 -0.000 0.000 0.358 162 F C 0.912 176.628 175.800 -0.140 0.000 1.161 162 F CA -0.451 57.493 58.000 -0.094 0.000 1.185 162 F CB 0.488 39.453 39.000 -0.057 0.000 1.421 162 F HN 0.144 nan 8.300 nan 0.000 0.576 163 M N 2.574 122.149 119.600 -0.042 0.000 2.359 163 M HA 0.690 5.170 4.480 -0.000 0.000 0.322 163 M C -0.190 176.201 176.300 0.152 0.000 1.166 163 M CA -0.494 54.751 55.300 -0.090 0.000 1.067 163 M CB 1.720 33.995 32.600 -0.542 0.000 1.523 163 M HN 0.473 nan 8.290 nan 0.000 0.467 164 A N 2.560 125.555 122.820 0.291 0.000 2.459 164 A HA 0.718 5.038 4.320 -0.000 0.000 0.296 164 A C -1.337 176.421 177.584 0.291 0.000 1.039 164 A CA -0.682 51.513 52.037 0.264 0.000 0.698 164 A CB 1.247 20.328 19.000 0.134 0.000 1.261 164 A HN 0.803 nan 8.150 nan 0.000 0.405 165 L N 2.438 123.716 121.223 0.092 0.000 2.292 165 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 165 L C 0.311 177.210 176.870 0.048 0.000 1.065 165 L CA -0.468 54.302 54.840 -0.118 0.000 0.806 165 L CB 1.456 43.353 42.059 -0.269 0.000 1.175 165 L HN 0.700 nan 8.230 nan 0.000 0.431 166 K N 4.065 124.453 120.400 -0.019 0.000 2.350 166 K HA 0.401 4.721 4.320 -0.000 0.000 0.279 166 K C -0.795 175.744 176.600 -0.103 0.000 1.027 166 K CA -0.137 56.083 56.287 -0.112 0.000 0.969 166 K CB 0.753 33.202 32.500 -0.086 0.000 0.954 166 K HN 0.418 nan 8.250 nan 0.000 0.474 167 L N 2.019 123.166 121.223 -0.127 0.000 2.325 167 L HA 0.245 4.585 4.340 -0.000 0.000 0.278 167 L C 0.432 177.251 176.870 -0.085 0.000 1.023 167 L CA -0.736 54.051 54.840 -0.088 0.000 0.811 167 L CB 1.547 43.567 42.059 -0.065 0.000 1.249 167 L HN 0.661 nan 8.230 nan 0.000 0.431 168 E N 1.697 121.853 120.200 -0.073 0.000 2.493 168 E HA 0.122 4.472 4.350 -0.000 0.000 0.255 168 E C 0.867 177.437 176.600 -0.051 0.000 0.999 168 E CA 0.937 57.303 56.400 -0.057 0.000 0.934 168 E CB 0.336 30.004 29.700 -0.053 0.000 0.940 168 E HN 0.814 nan 8.360 nan 0.000 0.473 169 G N 2.814 111.588 108.800 -0.043 0.000 2.157 169 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.239 169 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.239 169 G C 0.503 175.378 174.900 -0.041 0.000 0.982 169 G CA -0.073 45.006 45.100 -0.036 0.000 0.650 169 G HN 1.434 nan 8.290 nan 0.000 0.527 170 G N -1.731 107.033 108.800 -0.060 0.000 2.662 170 G HA2 0.547 4.507 3.960 -0.000 0.000 0.686 170 G HA3 0.547 4.507 3.960 -0.000 0.000 0.686 170 G C 1.045 175.890 174.900 -0.092 0.000 1.271 170 G CA 0.932 45.986 45.100 -0.077 0.000 0.816 170 G HN 2.669 nan 8.290 nan 0.000 0.608 171 G N -0.308 108.411 108.800 -0.136 0.000 2.710 171 G HA2 0.415 4.375 3.960 -0.000 0.000 0.668 171 G HA3 0.415 4.375 3.960 -0.000 0.000 0.668 171 G C -0.617 174.128 174.900 -0.258 0.000 1.320 171 G CA 0.542 45.584 45.100 -0.096 0.000 0.860 171 G HN 2.052 nan 8.290 nan 0.000 0.538 172 H N -1.507 117.604 119.070 0.069 0.000 2.747 172 H HA 0.636 5.192 4.556 -0.000 0.000 0.371 172 H C -0.993 174.443 175.328 0.179 0.000 1.161 172 H CA -0.452 55.656 56.048 0.099 0.000 1.167 172 H CB 1.912 31.720 29.762 0.076 0.000 1.732 172 H HN 0.724 nan 8.280 nan 0.000 0.544 173 Y N 2.854 123.254 120.300 0.166 0.000 2.345 173 Y HA 0.381 4.931 4.550 -0.000 0.000 0.331 173 Y C -1.511 174.523 175.900 0.223 0.000 0.959 173 Y CA -1.107 57.088 58.100 0.159 0.000 1.204 173 Y CB 0.286 38.809 38.460 0.104 0.000 1.135 173 Y HN 0.488 nan 8.280 nan 0.000 0.477 174 L N 6.094 127.326 121.223 0.016 0.000 2.375 174 L HA 0.508 4.848 4.340 -0.000 0.000 0.271 174 L C -0.311 176.480 176.870 -0.131 0.000 1.107 174 L CA -0.664 54.170 54.840 -0.010 0.000 0.806 174 L CB 1.144 43.237 42.059 0.055 0.000 1.146 174 L HN 0.757 nan 8.230 nan 0.000 0.447 175 C N 2.860 122.129 119.300 -0.051 0.000 2.701 175 C HA 0.288 4.748 4.460 -0.000 0.000 0.336 175 C C -0.350 174.640 174.990 -0.000 0.000 1.123 175 C CA -0.601 58.303 59.018 -0.189 0.000 1.326 175 C CB 1.532 29.021 27.740 -0.418 0.000 1.833 175 C HN 0.914 nan 8.230 nan 0.000 0.473 176 E N 3.752 123.946 120.200 -0.011 0.000 2.174 176 E HA 0.484 4.834 4.350 -0.000 0.000 0.282 176 E C -1.366 175.284 176.600 0.083 0.000 0.992 176 E CA -0.340 56.071 56.400 0.018 0.000 0.803 176 E CB 0.691 30.383 29.700 -0.014 0.000 1.090 176 E HN 0.552 nan 8.360 nan 0.000 0.396 177 F N 3.378 123.156 119.950 -0.287 0.000 2.420 177 F HA 0.359 4.886 4.527 -0.000 0.000 0.342 177 F C 0.458 176.101 175.800 -0.262 0.000 1.113 177 F CA -0.744 57.089 58.000 -0.278 0.000 1.059 177 F CB 1.363 40.181 39.000 -0.302 0.000 1.128 177 F HN 0.269 nan 8.300 nan 0.000 0.475 178 K N 2.385 122.708 120.400 -0.128 0.000 2.502 178 K HA 0.549 4.869 4.320 -0.000 0.000 0.254 178 K C -1.430 175.053 176.600 -0.194 0.000 0.947 178 K CA -0.340 55.861 56.287 -0.144 0.000 0.834 178 K CB 1.184 33.606 32.500 -0.130 0.000 1.112 178 K HN 0.687 nan 8.250 nan 0.000 0.427 179 T N 2.380 116.797 114.554 -0.228 0.000 2.812 179 T HA 0.286 4.636 4.350 -0.000 0.000 0.282 179 T C -0.775 173.628 174.700 -0.495 0.000 0.990 179 T CA -0.591 61.270 62.100 -0.398 0.000 0.960 179 T CB 1.633 70.148 68.868 -0.588 0.000 0.948 179 T HN 0.419 nan 8.240 nan 0.000 0.438 180 T N 3.552 117.855 114.554 -0.418 0.000 2.758 180 T HA 0.450 4.800 4.350 -0.000 0.000 0.285 180 T C -0.853 173.671 174.700 -0.294 0.000 0.981 180 T CA -0.491 61.423 62.100 -0.310 0.000 0.965 180 T CB 0.146 68.921 68.868 -0.156 0.000 0.927 180 T HN 0.418 nan 8.240 nan 0.000 0.448 181 Y N 2.169 122.491 120.300 0.036 0.000 2.328 181 Y HA 0.451 5.001 4.550 -0.000 0.000 0.337 181 Y C 0.799 176.856 175.900 0.263 0.000 1.008 181 Y CA -0.937 57.301 58.100 0.230 0.000 1.129 181 Y CB 1.040 39.587 38.460 0.144 0.000 1.185 181 Y HN 0.345 nan 8.280 nan 0.000 0.476 182 K N 2.873 123.564 120.400 0.485 0.000 2.521 182 K HA 0.641 4.961 4.320 -0.000 0.000 0.248 182 K C -0.593 176.204 176.600 0.328 0.000 0.978 182 K CA -0.625 55.868 56.287 0.343 0.000 0.947 182 K CB 1.444 34.045 32.500 0.168 0.000 1.165 182 K HN 0.759 nan 8.250 nan 0.000 0.445 183 A N 2.483 125.464 122.820 0.268 0.000 2.462 183 A HA 0.082 4.402 4.320 -0.000 0.000 0.243 183 A C 0.556 178.140 177.584 -0.000 0.000 1.076 183 A CA -0.037 51.989 52.037 -0.019 0.000 0.773 183 A CB 0.280 19.028 19.000 -0.420 0.000 1.010 183 A HN 0.769 nan 8.150 nan 0.000 0.493 184 K N 0.383 120.761 120.400 -0.038 0.000 2.487 184 K HA 0.016 4.336 4.320 -0.000 0.000 0.192 184 K C 0.248 176.825 176.600 -0.039 0.000 1.027 184 K CA 0.847 57.116 56.287 -0.030 0.000 1.054 184 K CB -0.081 32.397 32.500 -0.037 0.000 0.824 184 K HN 0.772 nan 8.250 nan 0.000 0.510 185 K N 0.301 120.663 120.400 -0.064 0.000 2.512 185 K HA 0.386 4.706 4.320 -0.000 0.000 0.263 185 K C -3.087 173.474 176.600 -0.065 0.000 0.966 185 K CA -2.035 54.220 56.287 -0.054 0.000 0.851 185 K CB 1.452 33.919 32.500 -0.054 0.000 1.395 185 K HN -0.321 nan 8.250 nan 0.000 0.440 186 P HA 0.017 nan 4.420 nan 0.000 0.268 186 P C -0.345 176.921 177.300 -0.057 0.000 1.204 186 P CA -0.373 62.710 63.100 -0.027 0.000 0.768 186 P CB 0.928 32.624 31.700 -0.007 0.000 0.842 187 V N -0.289 119.586 119.914 -0.064 0.000 3.158 187 V HA 0.541 4.660 4.120 -0.000 0.000 0.311 187 V C -0.104 175.980 176.094 -0.017 0.000 1.181 187 V CA -1.478 60.770 62.300 -0.087 0.000 1.054 187 V CB 1.755 33.441 31.823 -0.228 0.000 1.085 187 V HN 0.399 nan 8.190 nan 0.000 0.446 188 K N 1.935 122.324 120.400 -0.019 0.000 2.383 188 K HA 0.341 4.661 4.320 -0.000 0.000 0.286 188 K C -0.412 176.220 176.600 0.053 0.000 1.051 188 K CA -0.480 55.814 56.287 0.013 0.000 0.974 188 K CB 0.520 33.019 32.500 -0.002 0.000 0.968 188 K HN 0.664 nan 8.250 nan 0.000 0.475 189 M N 6.271 125.916 119.600 0.075 0.000 2.185 189 M HA 0.256 4.736 4.480 -0.000 0.000 0.357 189 M C -1.929 174.411 176.300 0.067 0.000 1.260 189 M CA -2.668 52.692 55.300 0.099 0.000 1.124 189 M CB 0.309 32.957 32.600 0.079 0.000 1.600 189 M HN 0.532 nan 8.290 nan 0.000 0.467 190 P HA 0.357 nan 4.420 nan 0.000 0.278 190 P C 0.093 177.462 177.300 0.115 0.000 1.266 190 P CA -0.318 62.812 63.100 0.050 0.000 0.807 190 P CB 0.660 32.361 31.700 0.001 0.000 1.094 191 G N -0.527 108.350 108.800 0.127 0.000 2.588 191 G HA2 0.145 4.105 3.960 -0.000 0.000 0.278 191 G HA3 0.145 4.105 3.960 -0.000 0.000 0.278 191 G C -1.034 174.061 174.900 0.326 0.000 1.307 191 G CA -0.555 44.663 45.100 0.197 0.000 1.016 191 G HN 0.473 nan 8.290 nan 0.000 0.503 192 Y N 2.275 122.666 120.300 0.152 0.000 2.650 192 Y HA 0.251 4.801 4.550 -0.000 0.000 0.331 192 Y C 1.023 176.987 175.900 0.105 0.000 1.165 192 Y CA 0.667 58.820 58.100 0.089 0.000 1.473 192 Y CB -0.172 38.301 38.460 0.022 0.000 1.224 192 Y HN 0.683 nan 8.280 nan 0.000 0.533 193 H N 3.193 122.074 119.070 -0.315 0.000 2.928 193 H HA 0.408 4.964 4.556 -0.000 0.000 0.285 193 H C -2.065 172.941 175.328 -0.537 0.000 1.438 193 H CA -1.120 54.796 56.048 -0.221 0.000 1.176 193 H CB 0.880 30.619 29.762 -0.037 0.000 1.864 193 H HN 0.509 nan 8.280 nan 0.000 0.567 194 Y N -0.648 119.596 120.300 -0.093 0.000 2.512 194 Y HA 0.511 5.061 4.550 -0.000 0.000 0.348 194 Y C -0.427 175.403 175.900 -0.117 0.000 0.990 194 Y CA -0.985 57.016 58.100 -0.165 0.000 1.033 194 Y CB 2.694 41.099 38.460 -0.091 0.000 1.259 194 Y HN 0.402 nan 8.280 nan 0.000 0.461 195 V N 3.173 123.083 119.914 -0.006 0.000 2.378 195 V HA 0.295 4.415 4.120 -0.000 0.000 0.288 195 V C -0.881 175.195 176.094 -0.031 0.000 1.016 195 V CA -0.955 61.312 62.300 -0.056 0.000 0.840 195 V CB 1.370 33.133 31.823 -0.100 0.000 0.994 195 V HN 0.692 nan 8.190 nan 0.000 0.431 196 D N 5.077 125.457 120.400 -0.033 0.000 2.225 196 D HA 0.537 5.177 4.640 -0.000 0.000 0.248 196 D C -0.065 176.213 176.300 -0.038 0.000 1.096 196 D CA -0.234 53.746 54.000 -0.033 0.000 0.863 196 D CB 1.897 42.679 40.800 -0.030 0.000 1.156 196 D HN 0.412 nan 8.370 nan 0.000 0.450 197 R N 1.139 121.613 120.500 -0.043 0.000 2.837 197 R HA 0.501 4.841 4.340 -0.000 0.000 0.271 197 R C -0.317 175.973 176.300 -0.017 0.000 0.993 197 R CA -0.952 55.126 56.100 -0.037 0.000 0.931 197 R CB 2.702 32.959 30.300 -0.071 0.000 1.206 197 R HN 0.225 nan 8.270 nan 0.000 0.474 198 K N 2.815 123.219 120.400 0.006 0.000 2.637 198 K HA 0.317 4.637 4.320 -0.000 0.000 0.248 198 K C -1.698 174.935 176.600 0.056 0.000 0.971 198 K CA -0.453 55.856 56.287 0.036 0.000 0.858 198 K CB 1.341 33.867 32.500 0.042 0.000 1.170 198 K HN 0.507 nan 8.250 nan 0.000 0.443 199 L N 4.350 125.622 121.223 0.082 0.000 2.305 199 L HA 0.492 4.831 4.340 -0.000 0.000 0.284 199 L C -1.416 175.562 176.870 0.181 0.000 1.013 199 L CA -0.495 54.419 54.840 0.123 0.000 0.819 199 L CB 1.296 43.420 42.059 0.109 0.000 1.227 199 L HN 0.735 nan 8.230 nan 0.000 0.417 200 D N 3.799 124.299 120.400 0.166 0.000 2.649 200 D HA 0.257 4.897 4.640 -0.000 0.000 0.249 200 D C -0.591 175.821 176.300 0.186 0.000 1.112 200 D CA -0.203 53.899 54.000 0.170 0.000 0.850 200 D CB 3.079 43.953 40.800 0.124 0.000 1.399 200 D HN 0.113 nan 8.370 nan 0.000 0.503 201 V N 2.464 122.505 119.914 0.212 0.000 2.415 201 V HA 0.085 4.205 4.120 -0.000 0.000 0.267 201 V C 1.650 177.840 176.094 0.160 0.000 1.042 201 V CA 0.346 62.772 62.300 0.210 0.000 1.000 201 V CB 0.683 32.657 31.823 0.250 0.000 1.015 201 V HN 0.719 nan 8.190 nan 0.000 0.478 202 T N 0.958 115.583 114.554 0.118 0.000 3.037 202 T HA 0.173 4.523 4.350 -0.000 0.000 0.251 202 T C 0.670 175.396 174.700 0.043 0.000 1.079 202 T CA 0.019 62.165 62.100 0.076 0.000 1.067 202 T CB 0.141 69.041 68.868 0.053 0.000 0.948 202 T HN 0.496 nan 8.240 nan 0.000 0.496 203 N N 0.824 119.550 118.700 0.044 0.000 2.859 203 N HA 0.392 5.131 4.740 -0.000 0.000 0.250 203 N C -1.945 173.550 175.510 -0.026 0.000 1.341 203 N CA -0.569 52.452 53.050 -0.048 0.000 0.881 203 N CB 2.196 40.633 38.487 -0.084 0.000 1.516 203 N HN 0.711 nan 8.380 nan 0.000 0.503 204 H N -1.795 117.152 119.070 -0.205 0.000 3.005 204 H HA 0.436 4.992 4.556 -0.000 0.000 0.311 204 H C -0.902 174.216 175.328 -0.351 0.000 1.366 204 H CA -1.023 54.826 56.048 -0.332 0.000 1.210 204 H CB 0.211 29.674 29.762 -0.499 0.000 1.894 204 H HN 0.516 nan 8.280 nan 0.000 0.520 205 N N 0.451 118.986 118.700 -0.276 0.000 2.405 205 N HA 0.171 4.911 4.740 -0.000 0.000 0.269 205 N C 0.399 175.762 175.510 -0.246 0.000 1.249 205 N CA -0.714 52.181 53.050 -0.258 0.000 0.974 205 N CB 0.817 39.198 38.487 -0.177 0.000 1.204 205 N HN 0.784 nan 8.380 nan 0.000 0.565 206 K N -1.264 119.029 120.400 -0.179 0.000 2.097 206 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 206 K C 0.062 176.607 176.600 -0.092 0.000 1.049 206 K CA 1.776 57.987 56.287 -0.127 0.000 0.933 206 K CB -0.211 32.243 32.500 -0.076 0.000 0.717 206 K HN 0.740 nan 8.250 nan 0.000 0.442 207 D N -1.574 118.786 120.400 -0.067 0.000 2.402 207 D HA -0.049 4.591 4.640 -0.000 0.000 0.216 207 D C -0.508 175.865 176.300 0.121 0.000 1.128 207 D CA -0.491 53.534 54.000 0.043 0.000 0.833 207 D CB -0.304 40.498 40.800 0.003 0.000 0.971 207 D HN 0.176 nan 8.370 nan 0.000 0.503 208 Y N 0.066 120.301 120.300 -0.109 0.000 4.177 208 Y HA -0.306 4.244 4.550 -0.000 0.000 0.227 208 Y C 1.712 177.450 175.900 -0.270 0.000 1.154 208 Y CA 0.923 58.892 58.100 -0.219 0.000 1.887 208 Y CB -2.770 35.540 38.460 -0.249 0.000 1.594 208 Y HN 0.301 nan 8.280 nan 0.000 0.668 209 T N -5.576 108.921 114.554 -0.096 0.000 3.067 209 T HA 0.232 4.582 4.350 -0.000 0.000 0.261 209 T C 0.645 175.256 174.700 -0.147 0.000 1.110 209 T CA 0.830 62.871 62.100 -0.099 0.000 1.113 209 T CB 0.295 69.132 68.868 -0.051 0.000 0.917 209 T HN 0.215 nan 8.240 nan 0.000 0.499 210 S N 0.601 116.187 115.700 -0.190 0.000 2.561 210 S HA 0.696 5.166 4.470 -0.000 0.000 0.303 210 S C -0.939 173.491 174.600 -0.283 0.000 1.110 210 S CA -0.716 57.359 58.200 -0.208 0.000 1.034 210 S CB 2.140 65.252 63.200 -0.147 0.000 1.010 210 S HN 0.238 nan 8.310 nan 0.000 0.482 211 V N 2.612 122.314 119.914 -0.352 0.000 2.841 211 V HA 0.545 4.665 4.120 -0.000 0.000 0.310 211 V C -0.446 175.537 176.094 -0.184 0.000 1.090 211 V CA -0.747 61.329 62.300 -0.373 0.000 0.930 211 V CB 2.089 33.365 31.823 -0.912 0.000 1.014 211 V HN 0.858 nan 8.190 nan 0.000 0.425 212 E N 2.615 122.767 120.200 -0.081 0.000 2.210 212 E HA 0.595 4.945 4.350 -0.000 0.000 0.266 212 E C -1.298 175.339 176.600 0.063 0.000 0.883 212 E CA -0.541 55.851 56.400 -0.012 0.000 0.761 212 E CB 1.986 31.671 29.700 -0.025 0.000 1.156 212 E HN 0.728 nan 8.360 nan 0.000 0.412 213 Q N 1.839 121.700 119.800 0.101 0.000 2.394 213 Q HA 0.480 4.820 4.340 -0.000 0.000 0.273 213 Q C -1.420 174.649 176.000 0.116 0.000 1.089 213 Q CA -0.812 55.084 55.803 0.155 0.000 0.812 213 Q CB 2.629 31.512 28.738 0.242 0.000 1.353 213 Q HN 0.579 nan 8.270 nan 0.000 0.438 214 C N 1.591 120.961 119.300 0.117 0.000 2.455 214 C HA 0.677 5.137 4.460 -0.000 0.000 0.320 214 C C -1.027 174.021 174.990 0.097 0.000 1.226 214 C CA -0.075 58.998 59.018 0.092 0.000 1.569 214 C CB 1.081 28.866 27.740 0.076 0.000 2.200 214 C HN 1.003 nan 8.230 nan 0.000 0.491 215 E N 4.860 125.110 120.200 0.082 0.000 2.275 215 E HA 0.585 4.935 4.350 -0.000 0.000 0.270 215 E C -1.385 175.255 176.600 0.066 0.000 0.882 215 E CA -0.563 55.880 56.400 0.072 0.000 0.758 215 E CB 1.340 31.080 29.700 0.066 0.000 1.195 215 E HN 0.698 nan 8.360 nan 0.000 0.419 216 I N 2.704 123.307 120.570 0.056 0.000 2.378 216 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 216 I C -0.526 175.611 176.117 0.034 0.000 0.992 216 I CA -0.714 60.618 61.300 0.053 0.000 1.154 216 I CB 1.338 39.367 38.000 0.047 0.000 1.315 216 I HN 0.367 nan 8.210 nan 0.000 0.448 217 S N 7.286 123.008 115.700 0.038 0.000 2.647 217 S HA 0.704 5.174 4.470 -0.000 0.000 0.300 217 S C -0.418 174.178 174.600 -0.006 0.000 1.129 217 S CA -0.482 57.723 58.200 0.009 0.000 1.029 217 S CB 1.834 65.043 63.200 0.016 0.000 1.007 217 S HN 0.389 nan 8.310 nan 0.000 0.484 218 I N 2.330 122.874 120.570 -0.042 0.000 2.478 218 I HA 0.561 4.731 4.170 -0.000 0.000 0.287 218 I C 0.108 176.137 176.117 -0.146 0.000 1.042 218 I CA -0.867 60.388 61.300 -0.075 0.000 1.067 218 I CB 1.768 39.746 38.000 -0.037 0.000 1.233 218 I HN 0.676 nan 8.210 nan 0.000 0.431 219 A N 6.683 129.319 122.820 -0.306 0.000 2.340 219 A HA 0.870 5.190 4.320 -0.000 0.000 0.268 219 A C -0.101 177.356 177.584 -0.212 0.000 1.100 219 A CA -0.240 51.542 52.037 -0.425 0.000 0.803 219 A CB 0.551 18.785 19.000 -1.276 0.000 1.043 219 A HN 0.903 nan 8.150 nan 0.000 0.488 220 R N 0.830 121.293 120.500 -0.062 0.000 2.710 220 R HA 0.571 4.911 4.340 -0.000 0.000 0.270 220 R C -1.150 175.232 176.300 0.136 0.000 1.021 220 R CA -0.979 55.132 56.100 0.019 0.000 0.889 220 R CB 1.151 31.463 30.300 0.020 0.000 1.243 220 R HN 0.512 nan 8.270 nan 0.000 0.464 221 K N 1.081 121.553 120.400 0.120 0.000 2.138 221 K HA 0.286 4.606 4.320 -0.000 0.000 0.251 221 K C -2.211 174.517 176.600 0.213 0.000 1.015 221 K CA -1.708 54.690 56.287 0.185 0.000 0.917 221 K CB 0.412 32.984 32.500 0.121 0.000 1.021 221 K HN 0.415 nan 8.250 nan 0.000 0.485 222 P HA -0.120 nan 4.420 nan 0.000 0.261 222 P C 0.529 177.863 177.300 0.057 0.000 1.173 222 P CA 0.119 63.342 63.100 0.204 0.000 0.760 222 P CB 0.472 32.333 31.700 0.268 0.000 0.783 223 V N 3.596 123.487 119.914 -0.039 0.000 2.261 223 V HA -0.144 3.976 4.120 -0.000 0.000 0.246 223 V C 1.118 177.203 176.094 -0.015 0.000 1.047 223 V CA 1.597 63.873 62.300 -0.039 0.000 1.015 223 V CB -0.333 31.441 31.823 -0.081 0.000 0.642 223 V HN 0.311 nan 8.190 nan 0.000 0.446 224 V N 0.636 120.541 119.914 -0.016 0.000 2.350 224 V HA 0.785 4.905 4.120 -0.000 0.000 0.276 224 V C 0.074 176.179 176.094 0.018 0.000 1.028 224 V CA 0.330 62.629 62.300 -0.002 0.000 0.860 224 V CB 0.415 32.232 31.823 -0.011 0.000 0.990 224 V HN 0.462 nan 8.190 nan 0.000 0.453 225 A N 0.000 122.833 122.820 0.021 0.000 2.254 225 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 225 A CA 0.000 52.055 52.037 0.030 0.000 0.836 225 A CB 0.000 19.030 19.000 0.050 0.000 0.831 225 A HN 0.000 nan 8.150 nan 0.000 0.486