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 1klf_1_I DATA FIRST_RESID 1 DATA SEQUENCE GVALGATRVI YPAGQKQVQL AVTNNDENST YLIQSWVENA DGVKDGRFIV DATA SEQUENCE TPPLFAMKGK KENTLRILDA TNNQLPQDRE SLFWMNVKAI PSMDKSKLTE DATA SEQUENCE NTLQLAIISR IKLYYRPAKL ALPPDQAAEK LRFRRSANSL TLINPTPYYL DATA SEQUENCE TVTELNAGTR VLENALVPPM GESTVKLPSD AGSNITYRTI NDYGALTPKM DATA SEQUENCE TGVME 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.113 45.100 0.021 0.000 0.502 2 V N 0.921 120.776 119.914 -0.099 0.000 2.999 2 V HA 0.568 4.688 4.120 0.000 0.000 0.307 2 V C 0.729 176.787 176.094 -0.060 0.000 1.084 2 V CA 0.863 63.114 62.300 -0.082 0.000 1.155 2 V CB 1.271 32.987 31.823 -0.177 0.000 0.975 2 V HN 1.101 nan 8.190 nan 0.000 0.490 3 A N 4.179 126.982 122.820 -0.029 0.000 2.532 3 A HA 0.633 4.953 4.320 0.000 0.000 0.296 3 A C -1.047 176.533 177.584 -0.007 0.000 1.058 3 A CA -0.670 51.355 52.037 -0.020 0.000 0.729 3 A CB 0.844 19.839 19.000 -0.008 0.000 1.285 3 A HN 0.694 nan 8.150 nan 0.000 0.396 4 L N 2.002 123.217 121.223 -0.012 0.000 2.439 4 L HA 0.335 4.675 4.340 0.000 0.000 0.269 4 L C 1.770 178.644 176.870 0.007 0.000 1.179 4 L CA 0.235 55.073 54.840 -0.003 0.000 0.828 4 L CB 1.013 43.062 42.059 -0.017 0.000 1.106 4 L HN 1.013 nan 8.230 nan 0.000 0.467 5 G N 1.784 110.593 108.800 0.015 0.000 2.509 5 G HA2 0.177 4.137 3.960 0.000 0.000 0.218 5 G HA3 0.177 4.137 3.960 0.000 0.000 0.218 5 G C 0.436 175.348 174.900 0.020 0.000 1.124 5 G CA 0.757 45.868 45.100 0.019 0.000 0.776 5 G HN 0.688 nan 8.290 nan 0.000 0.547 6 A N -1.124 121.703 122.820 0.012 0.000 2.515 6 A HA 0.626 4.946 4.320 0.000 0.000 0.296 6 A C 0.837 178.420 177.584 -0.002 0.000 1.094 6 A CA 0.386 52.430 52.037 0.011 0.000 0.718 6 A CB 0.976 19.981 19.000 0.008 0.000 1.307 6 A HN 0.295 nan 8.150 nan 0.000 0.408 7 T N -1.576 112.979 114.554 0.003 0.000 3.060 7 T HA 0.306 4.656 4.350 0.000 0.000 0.249 7 T C 0.546 175.225 174.700 -0.034 0.000 1.079 7 T CA 0.430 62.529 62.100 -0.002 0.000 1.013 7 T CB -0.289 68.590 68.868 0.018 0.000 0.975 7 T HN 1.034 nan 8.240 nan 0.000 0.518 8 R N -0.482 119.986 120.500 -0.053 0.000 2.712 8 R HA 0.623 4.963 4.340 0.000 0.000 0.272 8 R C -2.517 173.721 176.300 -0.104 0.000 1.032 8 R CA -0.770 55.260 56.100 -0.118 0.000 0.874 8 R CB 1.015 31.252 30.300 -0.104 0.000 1.256 8 R HN 0.051 nan 8.270 nan 0.000 0.468 9 V N 2.071 121.892 119.914 -0.154 0.000 2.709 9 V HA 0.501 4.621 4.120 0.000 0.000 0.308 9 V C -0.424 175.627 176.094 -0.071 0.000 1.062 9 V CA -0.978 61.264 62.300 -0.096 0.000 0.901 9 V CB 2.145 33.916 31.823 -0.087 0.000 1.003 9 V HN 0.578 nan 8.190 nan 0.000 0.425 10 I N 3.857 124.423 120.570 -0.007 0.000 2.354 10 I HA 0.311 4.481 4.170 0.000 0.000 0.286 10 I C -0.842 175.315 176.117 0.065 0.000 1.007 10 I CA -0.562 60.770 61.300 0.054 0.000 1.167 10 I CB 1.147 39.161 38.000 0.023 0.000 1.320 10 I HN 0.692 nan 8.210 nan 0.000 0.458 11 Y N 8.646 128.958 120.300 0.020 0.000 2.676 11 Y HA 0.375 4.925 4.550 0.000 0.000 0.338 11 Y C -2.078 173.867 175.900 0.074 0.000 1.057 11 Y CA -2.266 55.886 58.100 0.087 0.000 1.314 11 Y CB 0.799 39.378 38.460 0.198 0.000 1.164 11 Y HN 0.409 nan 8.280 nan 0.000 0.509 12 P HA 0.004 nan 4.420 nan 0.000 0.263 12 P C -0.866 176.376 177.300 -0.096 0.000 1.195 12 P CA 0.194 63.211 63.100 -0.137 0.000 0.762 12 P CB 0.635 32.244 31.700 -0.152 0.000 0.799 13 A N 3.850 126.575 122.820 -0.158 0.000 2.515 13 A HA 0.435 4.755 4.320 0.000 0.000 0.263 13 A C 1.550 179.149 177.584 0.026 0.000 1.096 13 A CA 0.967 52.950 52.037 -0.090 0.000 0.769 13 A CB -1.285 17.514 19.000 -0.335 0.000 1.040 13 A HN 0.827 nan 8.150 nan 0.000 0.505 14 G N 1.188 110.066 108.800 0.130 0.000 2.391 14 G HA2 -0.168 3.792 3.960 0.000 0.000 0.204 14 G HA3 -0.168 3.792 3.960 0.000 0.000 0.204 14 G C 0.257 175.183 174.900 0.043 0.000 1.012 14 G CA -0.073 45.070 45.100 0.071 0.000 0.651 14 G HN 0.774 nan 8.290 nan 0.000 0.494 15 Q N 1.037 120.820 119.800 -0.028 0.000 2.286 15 Q HA 0.167 4.507 4.340 0.000 0.000 0.290 15 Q C 1.324 177.325 176.000 0.003 0.000 1.049 15 Q CA 0.613 56.345 55.803 -0.119 0.000 0.923 15 Q CB 1.419 29.918 28.738 -0.398 0.000 1.183 15 Q HN 0.631 nan 8.270 nan 0.000 0.383 16 K N 2.274 122.685 120.400 0.019 0.000 2.097 16 K HA -0.162 4.158 4.320 0.000 0.000 0.205 16 K C 0.113 176.798 176.600 0.141 0.000 1.050 16 K CA 1.264 57.596 56.287 0.075 0.000 0.938 16 K CB 0.443 32.966 32.500 0.038 0.000 0.718 16 K HN 0.742 nan 8.250 nan 0.000 0.442 17 Q N -1.203 118.648 119.800 0.085 0.000 2.503 17 Q HA 0.357 4.697 4.340 0.000 0.000 0.268 17 Q C -1.640 174.381 176.000 0.035 0.000 0.982 17 Q CA -0.966 54.930 55.803 0.156 0.000 0.907 17 Q CB 1.851 30.659 28.738 0.117 0.000 1.467 17 Q HN -0.144 nan 8.270 nan 0.000 0.394 18 V N 2.230 122.224 119.914 0.133 0.000 2.555 18 V HA 0.493 4.613 4.120 0.000 0.000 0.302 18 V C -0.650 175.499 176.094 0.092 0.000 1.038 18 V CA -0.492 61.832 62.300 0.040 0.000 0.887 18 V CB 1.705 33.543 31.823 0.025 0.000 0.991 18 V HN 0.838 nan 8.190 nan 0.000 0.434 19 Q N 3.883 123.709 119.800 0.043 0.000 2.337 19 Q HA 0.804 5.144 4.340 0.000 0.000 0.266 19 Q C -1.413 174.604 176.000 0.029 0.000 1.023 19 Q CA -0.790 55.037 55.803 0.039 0.000 0.829 19 Q CB 2.709 31.460 28.738 0.022 0.000 1.306 19 Q HN 0.514 nan 8.270 nan 0.000 0.449 20 L N 1.653 122.895 121.223 0.031 0.000 2.331 20 L HA 0.876 5.216 4.340 0.000 0.000 0.268 20 L C -1.267 175.620 176.870 0.028 0.000 1.015 20 L CA -0.643 54.212 54.840 0.025 0.000 0.807 20 L CB 2.050 44.120 42.059 0.019 0.000 1.293 20 L HN 0.911 nan 8.230 nan 0.000 0.451 21 A N 2.022 124.859 122.820 0.029 0.000 2.318 21 A HA 0.728 5.048 4.320 0.000 0.000 0.324 21 A C -1.402 176.210 177.584 0.047 0.000 1.170 21 A CA -0.524 51.534 52.037 0.035 0.000 0.810 21 A CB 1.071 20.088 19.000 0.028 0.000 1.198 21 A HN 0.468 nan 8.150 nan 0.000 0.484 22 V N 1.566 121.523 119.914 0.072 0.000 2.448 22 V HA 0.717 4.837 4.120 0.000 0.000 0.295 22 V C 0.211 176.357 176.094 0.087 0.000 1.025 22 V CA -0.355 61.999 62.300 0.090 0.000 0.859 22 V CB 1.466 33.390 31.823 0.168 0.000 0.988 22 V HN 0.923 nan 8.190 nan 0.000 0.431 23 T N 3.125 117.717 114.554 0.063 0.000 2.847 23 T HA 0.361 4.711 4.350 0.000 0.000 0.291 23 T C -0.591 174.146 174.700 0.062 0.000 0.998 23 T CA -0.555 61.583 62.100 0.062 0.000 0.967 23 T CB 0.748 69.643 68.868 0.044 0.000 0.954 23 T HN 0.724 nan 8.240 nan 0.000 0.441 24 N N 4.543 123.295 118.700 0.087 0.000 2.406 24 N HA 0.287 5.027 4.740 0.000 0.000 0.251 24 N C 0.791 176.358 175.510 0.095 0.000 1.069 24 N CA -0.167 52.949 53.050 0.111 0.000 0.947 24 N CB 0.807 39.397 38.487 0.171 0.000 1.111 24 N HN 0.591 nan 8.380 nan 0.000 0.497 25 N N 1.859 120.608 118.700 0.083 0.000 2.092 25 N HA -0.073 4.667 4.740 0.000 0.000 0.189 25 N C -0.705 174.851 175.510 0.075 0.000 1.040 25 N CA 0.872 53.962 53.050 0.066 0.000 0.845 25 N CB -0.195 38.322 38.487 0.049 0.000 1.017 25 N HN 0.607 nan 8.380 nan 0.000 0.426 26 D N 1.931 122.395 120.400 0.106 0.000 2.950 26 D HA -0.090 4.550 4.640 0.000 0.000 0.265 26 D C 0.584 176.918 176.300 0.057 0.000 1.405 26 D CA 0.457 54.514 54.000 0.094 0.000 0.998 26 D CB -0.123 40.770 40.800 0.155 0.000 1.154 26 D HN 0.342 nan 8.370 nan 0.000 0.586 27 E N 1.724 121.946 120.200 0.037 0.000 2.339 27 E HA -0.204 4.146 4.350 0.000 0.000 0.201 27 E C 0.114 176.717 176.600 0.005 0.000 1.015 27 E CA 0.803 57.216 56.400 0.022 0.000 0.841 27 E CB -0.243 29.467 29.700 0.017 0.000 0.754 27 E HN 0.640 nan 8.360 nan 0.000 0.508 28 N N -0.549 118.147 118.700 -0.007 0.000 2.629 28 N HA 0.249 4.989 4.740 0.000 0.000 0.277 28 N C -1.608 173.852 175.510 -0.082 0.000 1.188 28 N CA -0.547 52.481 53.050 -0.036 0.000 0.835 28 N CB 1.558 40.030 38.487 -0.025 0.000 1.420 28 N HN -0.023 nan 8.380 nan 0.000 0.542 29 S N -0.077 115.532 115.700 -0.152 0.000 2.757 29 S HA 0.027 4.497 4.470 0.000 0.000 0.318 29 S C -0.915 173.394 174.600 -0.485 0.000 0.688 29 S CA -0.885 57.126 58.200 -0.314 0.000 0.693 29 S CB 0.110 63.089 63.200 -0.369 0.000 0.951 29 S HN 0.378 nan 8.310 nan 0.000 0.564 30 T N 3.663 117.976 114.554 -0.402 0.000 2.910 30 T HA 0.579 4.929 4.350 0.000 0.000 0.293 30 T C -0.788 173.626 174.700 -0.477 0.000 1.015 30 T CA 0.044 61.957 62.100 -0.312 0.000 1.094 30 T CB 0.190 68.973 68.868 -0.141 0.000 0.968 30 T HN 0.590 nan 8.240 nan 0.000 0.521 31 Y N 0.413 120.693 120.300 -0.032 0.000 2.492 31 Y HA 0.441 4.991 4.550 0.000 0.000 0.346 31 Y C -0.251 175.580 175.900 -0.114 0.000 0.997 31 Y CA -1.201 56.863 58.100 -0.061 0.000 1.025 31 Y CB 1.672 40.094 38.460 -0.064 0.000 1.263 31 Y HN 0.354 nan 8.280 nan 0.000 0.454 32 L N 5.139 126.408 121.223 0.076 0.000 2.288 32 L HA 0.300 4.640 4.340 0.000 0.000 0.283 32 L C -0.748 176.028 176.870 -0.158 0.000 1.072 32 L CA -0.546 54.258 54.840 -0.061 0.000 0.862 32 L CB 0.111 42.164 42.059 -0.010 0.000 1.245 32 L HN 0.473 nan 8.230 nan 0.000 0.432 33 I N 3.657 123.970 120.570 -0.428 0.000 2.505 33 I HA 0.054 4.224 4.170 0.000 0.000 0.287 33 I C 0.298 176.239 176.117 -0.293 0.000 1.104 33 I CA 0.541 61.546 61.300 -0.491 0.000 1.387 33 I CB 0.689 38.079 38.000 -1.017 0.000 1.404 33 I HN 0.688 nan 8.210 nan 0.000 0.528 34 Q N 5.147 124.908 119.800 -0.066 0.000 2.320 34 Q HA 0.426 4.766 4.340 0.000 0.000 0.268 34 Q C -1.092 175.018 176.000 0.183 0.000 1.023 34 Q CA -0.290 55.578 55.803 0.107 0.000 0.744 34 Q CB 1.463 30.306 28.738 0.176 0.000 1.246 34 Q HN 0.722 nan 8.270 nan 0.000 0.462 35 S N 2.707 118.521 115.700 0.189 0.000 2.718 35 S HA 0.853 5.323 4.470 0.000 0.000 0.300 35 S C -1.390 173.397 174.600 0.312 0.000 1.117 35 S CA -0.525 57.725 58.200 0.083 0.000 1.002 35 S CB 0.864 64.092 63.200 0.047 0.000 1.092 35 S HN 0.677 nan 8.310 nan 0.000 0.542 36 W N -1.258 120.076 121.300 0.057 0.000 3.189 36 W HA 0.581 5.241 4.660 0.000 0.000 0.314 36 W C -2.837 173.727 176.519 0.075 0.000 1.204 36 W CA -0.964 56.419 57.345 0.063 0.000 1.171 36 W CB 0.047 29.538 29.460 0.052 0.000 1.394 36 W HN 0.376 nan 8.180 nan 0.000 0.568 37 V N 2.903 123.009 119.914 0.321 0.000 2.376 37 V HA 0.368 4.488 4.120 0.000 0.000 0.287 37 V C -0.125 176.207 176.094 0.397 0.000 1.015 37 V CA -0.645 61.802 62.300 0.244 0.000 0.834 37 V CB 1.000 32.922 31.823 0.164 0.000 1.001 37 V HN 0.591 nan 8.190 nan 0.000 0.428 38 E N 2.928 123.368 120.200 0.400 0.000 2.280 38 E HA 0.371 4.721 4.350 0.000 0.000 0.264 38 E C -0.281 176.515 176.600 0.326 0.000 1.064 38 E CA -0.597 56.018 56.400 0.358 0.000 0.900 38 E CB 1.171 31.067 29.700 0.327 0.000 1.123 38 E HN 0.864 nan 8.360 nan 0.000 0.418 39 N N -0.037 118.758 118.700 0.159 0.000 2.495 39 N HA 0.222 4.962 4.740 0.000 0.000 0.294 39 N C 0.653 176.104 175.510 -0.098 0.000 1.276 39 N CA 0.056 52.992 53.050 -0.189 0.000 0.973 39 N CB 0.005 38.327 38.487 -0.275 0.000 1.143 39 N HN 0.416 nan 8.380 nan 0.000 0.589 40 A N -0.777 121.881 122.820 -0.270 0.000 1.917 40 A HA -0.186 4.134 4.320 0.000 0.000 0.219 40 A C 1.058 178.667 177.584 0.041 0.000 1.182 40 A CA 1.778 53.795 52.037 -0.035 0.000 0.633 40 A CB -0.984 17.969 19.000 -0.078 0.000 0.819 40 A HN 0.749 nan 8.150 nan 0.000 0.448 41 D N -0.732 119.661 120.400 -0.013 0.000 2.344 41 D HA 0.259 4.899 4.640 0.000 0.000 0.242 41 D C 1.429 177.725 176.300 -0.007 0.000 1.159 41 D CA 0.915 54.912 54.000 -0.005 0.000 0.859 41 D CB -0.399 40.395 40.800 -0.011 0.000 0.925 41 D HN 0.604 nan 8.370 nan 0.000 0.510 42 G N 1.104 109.908 108.800 0.007 0.000 2.238 42 G HA2 -0.330 3.630 3.960 0.000 0.000 0.270 42 G HA3 -0.330 3.630 3.960 0.000 0.000 0.270 42 G C 0.675 175.603 174.900 0.046 0.000 0.977 42 G CA 0.742 45.845 45.100 0.006 0.000 0.639 42 G HN 0.474 nan 8.290 nan 0.000 0.544 43 V N 0.666 120.600 119.914 0.034 0.000 2.479 43 V HA 0.574 4.694 4.120 0.000 0.000 0.281 43 V C 0.656 176.796 176.094 0.076 0.000 1.031 43 V CA -0.575 61.746 62.300 0.035 0.000 1.038 43 V CB 0.481 32.313 31.823 0.015 0.000 0.981 43 V HN 0.316 nan 8.190 nan 0.000 0.478 44 K N 5.841 126.284 120.400 0.071 0.000 2.401 44 K HA 0.401 4.721 4.320 0.000 0.000 0.278 44 K C -0.402 176.252 176.600 0.091 0.000 1.018 44 K CA 0.225 56.577 56.287 0.107 0.000 0.981 44 K CB 0.324 32.833 32.500 0.016 0.000 0.933 44 K HN 1.020 nan 8.250 nan 0.000 0.477 45 D N -0.327 120.157 120.400 0.141 0.000 2.579 45 D HA 0.282 4.922 4.640 0.000 0.000 0.257 45 D C 0.722 177.092 176.300 0.117 0.000 1.176 45 D CA -1.011 53.058 54.000 0.114 0.000 0.914 45 D CB 0.647 41.525 40.800 0.130 0.000 1.431 45 D HN 0.303 nan 8.370 nan 0.000 0.454 46 G N -0.477 108.361 108.800 0.064 0.000 2.598 46 G HA2 -0.207 3.753 3.960 0.000 0.000 0.215 46 G HA3 -0.207 3.753 3.960 0.000 0.000 0.215 46 G C 1.330 176.222 174.900 -0.014 0.000 1.131 46 G CA 0.304 45.420 45.100 0.027 0.000 0.785 46 G HN 0.300 nan 8.290 nan 0.000 0.539 47 R N -0.169 120.345 120.500 0.023 0.000 2.191 47 R HA -0.135 4.205 4.340 0.000 0.000 0.248 47 R C -0.062 175.968 176.300 -0.451 0.000 1.127 47 R CA 1.137 57.173 56.100 -0.106 0.000 0.943 47 R CB -0.519 29.959 30.300 0.297 0.000 0.891 47 R HN 0.378 nan 8.270 nan 0.000 0.439 48 F N -1.098 118.749 119.950 -0.170 0.000 2.529 48 F HA 0.464 4.991 4.527 0.000 0.000 0.320 48 F C -0.423 175.321 175.800 -0.092 0.000 1.118 48 F CA -0.883 56.969 58.000 -0.247 0.000 0.915 48 F CB 1.566 40.338 39.000 -0.381 0.000 1.161 48 F HN -0.200 nan 8.300 nan 0.000 0.445 49 I N 4.425 125.026 120.570 0.052 0.000 2.382 49 I HA 0.395 4.565 4.170 0.000 0.000 0.286 49 I C -0.670 175.502 176.117 0.092 0.000 1.002 49 I CA -0.894 60.452 61.300 0.077 0.000 1.135 49 I CB 1.493 39.513 38.000 0.034 0.000 1.288 49 I HN 0.206 nan 8.210 nan 0.000 0.448 50 V N 4.765 124.748 119.914 0.116 0.000 2.785 50 V HA 0.568 4.688 4.120 0.000 0.000 0.300 50 V C 0.363 176.522 176.094 0.109 0.000 1.062 50 V CA -0.191 62.174 62.300 0.109 0.000 1.029 50 V CB 1.763 33.649 31.823 0.104 0.000 1.024 50 V HN 0.895 nan 8.190 nan 0.000 0.477 51 T N 1.457 116.067 114.554 0.093 0.000 2.993 51 T HA 0.514 4.864 4.350 0.000 0.000 0.312 51 T C -3.149 171.567 174.700 0.026 0.000 1.115 51 T CA -1.733 60.412 62.100 0.074 0.000 1.027 51 T CB 2.266 71.162 68.868 0.047 0.000 1.116 51 T HN 0.499 nan 8.240 nan 0.000 0.464 52 P HA 0.277 nan 4.420 nan 0.000 0.275 52 P C -1.912 175.544 177.300 0.260 0.000 1.227 52 P CA -1.556 61.595 63.100 0.086 0.000 0.781 52 P CB 0.830 32.522 31.700 -0.012 0.000 0.906 53 P HA 0.026 nan 4.420 nan 0.000 0.230 53 P C 0.056 177.487 177.300 0.217 0.000 1.158 53 P CA 0.861 64.083 63.100 0.204 0.000 0.769 53 P CB 0.355 32.142 31.700 0.145 0.000 0.807 54 L N -0.051 121.336 121.223 0.272 0.000 2.705 54 L HA 0.493 4.833 4.340 0.000 0.000 0.260 54 L C -1.443 175.618 176.870 0.318 0.000 0.921 54 L CA -1.126 53.832 54.840 0.196 0.000 0.948 54 L CB 1.077 43.206 42.059 0.116 0.000 1.427 54 L HN 0.002 nan 8.230 nan 0.000 0.432 55 F N 2.655 122.641 119.950 0.059 0.000 2.858 55 F HA 0.959 5.486 4.527 0.000 0.000 0.319 55 F C -1.315 174.520 175.800 0.060 0.000 1.166 55 F CA -0.538 57.492 58.000 0.051 0.000 0.899 55 F CB 0.978 40.005 39.000 0.045 0.000 1.332 55 F HN 0.671 nan 8.300 nan 0.000 0.461 56 A N 1.912 124.844 122.820 0.187 0.000 2.355 56 A HA 0.814 5.134 4.320 0.000 0.000 0.317 56 A C -1.154 176.537 177.584 0.179 0.000 1.094 56 A CA -0.850 51.228 52.037 0.069 0.000 0.764 56 A CB 1.409 20.444 19.000 0.058 0.000 1.230 56 A HN 0.790 nan 8.150 nan 0.000 0.448 57 M N 2.982 122.652 119.600 0.116 0.000 2.060 57 M HA 0.257 4.737 4.480 0.000 0.000 0.342 57 M C -0.171 176.181 176.300 0.088 0.000 1.031 57 M CA -0.171 55.223 55.300 0.156 0.000 0.981 57 M CB 0.984 33.696 32.600 0.186 0.000 1.376 57 M HN 0.722 nan 8.290 nan 0.000 0.397 58 K N 1.996 122.432 120.400 0.060 0.000 2.298 58 K HA 0.459 4.779 4.320 0.000 0.000 0.280 58 K C 0.801 177.411 176.600 0.018 0.000 1.032 58 K CA 0.599 56.893 56.287 0.011 0.000 0.958 58 K CB 0.854 33.360 32.500 0.009 0.000 0.978 58 K HN 0.811 nan 8.250 nan 0.000 0.472 59 G N 3.230 112.024 108.800 -0.010 0.000 2.581 59 G HA2 -0.335 3.625 3.960 0.000 0.000 0.289 59 G HA3 -0.335 3.625 3.960 0.000 0.000 0.289 59 G C -0.856 174.067 174.900 0.038 0.000 1.303 59 G CA -0.265 44.839 45.100 0.006 0.000 0.931 59 G HN 0.704 nan 8.290 nan 0.000 0.555 60 K N 1.052 121.474 120.400 0.036 0.000 2.237 60 K HA 0.223 4.543 4.320 0.000 0.000 0.283 60 K C 0.723 177.352 176.600 0.048 0.000 1.080 60 K CA 0.412 56.726 56.287 0.046 0.000 0.965 60 K CB 0.694 33.215 32.500 0.035 0.000 1.098 60 K HN 0.437 nan 8.250 nan 0.000 0.434 61 K N 1.302 121.740 120.400 0.064 0.000 1.966 61 K HA 0.372 4.692 4.320 0.000 0.000 0.252 61 K C -0.778 175.864 176.600 0.069 0.000 1.033 61 K CA -0.606 55.721 56.287 0.066 0.000 1.000 61 K CB 1.418 33.970 32.500 0.085 0.000 1.778 61 K HN 0.315 nan 8.250 nan 0.000 0.750 62 E N 1.320 121.566 120.200 0.076 0.000 3.349 62 E HA 0.128 4.478 4.350 0.000 0.000 0.381 62 E C -1.964 174.672 176.600 0.060 0.000 1.019 62 E CA -0.139 56.302 56.400 0.069 0.000 0.717 62 E CB 0.322 30.050 29.700 0.046 0.000 1.362 62 E HN 0.614 nan 8.360 nan 0.000 0.458 63 N N 0.288 119.037 118.700 0.083 0.000 2.525 63 N HA 0.592 5.332 4.740 0.000 0.000 0.288 63 N C -0.972 174.543 175.510 0.009 0.000 1.242 63 N CA -0.338 52.725 53.050 0.023 0.000 0.905 63 N CB 1.285 39.767 38.487 -0.009 0.000 1.258 63 N HN 0.093 nan 8.380 nan 0.000 0.551 64 T N 0.582 115.101 114.554 -0.058 0.000 2.824 64 T HA 0.501 4.851 4.350 0.000 0.000 0.282 64 T C -0.356 174.308 174.700 -0.061 0.000 0.993 64 T CA -0.563 61.517 62.100 -0.034 0.000 0.967 64 T CB 0.520 69.370 68.868 -0.030 0.000 0.960 64 T HN 0.128 nan 8.240 nan 0.000 0.441 65 L N 3.273 124.499 121.223 0.004 0.000 2.343 65 L HA 0.605 4.945 4.340 0.000 0.000 0.275 65 L C 0.470 177.357 176.870 0.028 0.000 1.056 65 L CA -0.866 53.989 54.840 0.026 0.000 0.804 65 L CB 1.046 43.156 42.059 0.084 0.000 1.203 65 L HN 0.404 nan 8.230 nan 0.000 0.440 66 R N 3.058 123.581 120.500 0.038 0.000 2.388 66 R HA 0.445 4.785 4.340 0.000 0.000 0.314 66 R C -1.279 175.080 176.300 0.098 0.000 0.959 66 R CA -0.840 55.295 56.100 0.059 0.000 0.851 66 R CB 1.515 31.837 30.300 0.037 0.000 1.168 66 R HN 0.363 nan 8.270 nan 0.000 0.472 67 I N 4.778 125.437 120.570 0.147 0.000 2.363 67 I HA 0.110 4.280 4.170 0.000 0.000 0.292 67 I C 0.044 176.322 176.117 0.268 0.000 1.075 67 I CA 0.200 61.620 61.300 0.200 0.000 1.333 67 I CB 0.385 38.539 38.000 0.256 0.000 1.415 67 I HN 0.337 nan 8.210 nan 0.000 0.502 68 L N 5.225 126.534 121.223 0.143 0.000 2.307 68 L HA 0.404 4.744 4.340 0.000 0.000 0.282 68 L C 0.137 176.956 176.870 -0.084 0.000 1.051 68 L CA -0.818 54.079 54.840 0.095 0.000 0.804 68 L CB 1.010 43.096 42.059 0.045 0.000 1.197 68 L HN 0.427 nan 8.230 nan 0.000 0.431 69 D N 1.951 122.299 120.400 -0.088 0.000 2.374 69 D HA 0.277 4.917 4.640 0.000 0.000 0.240 69 D C 0.527 176.624 176.300 -0.338 0.000 1.229 69 D CA 0.010 53.753 54.000 -0.427 0.000 0.895 69 D CB 1.782 42.527 40.800 -0.092 0.000 1.046 69 D HN 0.638 nan 8.370 nan 0.000 0.498 70 A N 3.100 125.651 122.820 -0.449 0.000 1.997 70 A HA 0.011 4.331 4.320 0.000 0.000 0.212 70 A C 1.407 178.815 177.584 -0.294 0.000 1.178 70 A CA 0.268 52.139 52.037 -0.277 0.000 0.698 70 A CB -0.218 18.659 19.000 -0.205 0.000 0.842 70 A HN 0.495 nan 8.150 nan 0.000 0.458 71 T N 1.492 115.764 114.554 -0.470 0.000 2.751 71 T HA 0.019 4.369 4.350 0.000 0.000 0.279 71 T C 0.090 174.627 174.700 -0.271 0.000 0.941 71 T CA -0.114 61.761 62.100 -0.374 0.000 1.192 71 T CB -1.116 67.435 68.868 -0.530 0.000 0.883 71 T HN 0.445 nan 8.240 nan 0.000 0.534 72 N N 5.251 123.859 118.700 -0.153 0.000 3.117 72 N HA -0.005 4.735 4.740 0.000 0.000 0.323 72 N C 0.005 175.484 175.510 -0.052 0.000 1.245 72 N CA -0.417 52.582 53.050 -0.086 0.000 1.191 72 N CB -0.341 38.114 38.487 -0.054 0.000 1.451 72 N HN 0.689 nan 8.380 nan 0.000 0.555 73 N N 0.186 118.851 118.700 -0.059 0.000 2.747 73 N HA -0.213 4.527 4.740 0.000 0.000 0.249 73 N C -0.137 175.382 175.510 0.015 0.000 1.107 73 N CA 0.679 53.746 53.050 0.029 0.000 0.707 73 N CB -1.135 37.394 38.487 0.071 0.000 1.054 73 N HN 0.574 nan 8.380 nan 0.000 0.555 74 Q N -0.474 119.298 119.800 -0.046 0.000 2.320 74 Q HA 0.247 4.587 4.340 0.000 0.000 0.201 74 Q C 0.181 176.189 176.000 0.012 0.000 0.910 74 Q CA 0.363 56.157 55.803 -0.016 0.000 0.946 74 Q CB 0.494 29.212 28.738 -0.033 0.000 1.062 74 Q HN 0.514 nan 8.270 nan 0.000 0.503 75 L N 0.726 121.958 121.223 0.016 0.000 2.352 75 L HA 0.437 4.777 4.340 0.000 0.000 0.269 75 L C -2.193 174.801 176.870 0.206 0.000 1.034 75 L CA -2.622 52.280 54.840 0.102 0.000 0.806 75 L CB 0.706 42.770 42.059 0.009 0.000 1.244 75 L HN -0.193 nan 8.230 nan 0.000 0.447 76 P HA -0.037 nan 4.420 nan 0.000 0.264 76 P C -0.627 176.783 177.300 0.184 0.000 1.183 76 P CA 0.088 63.282 63.100 0.157 0.000 0.763 76 P CB 0.348 32.125 31.700 0.129 0.000 0.807 77 Q N 2.023 121.887 119.800 0.106 0.000 2.186 77 Q HA 0.065 4.405 4.340 0.000 0.000 0.241 77 Q C 0.074 176.073 176.000 -0.002 0.000 0.849 77 Q CA 0.269 56.108 55.803 0.062 0.000 1.053 77 Q CB 0.273 29.047 28.738 0.060 0.000 1.146 77 Q HN 0.567 nan 8.270 nan 0.000 0.475 78 D N -0.681 119.713 120.400 -0.010 0.000 2.500 78 D HA 0.058 4.698 4.640 0.000 0.000 0.217 78 D C 0.616 176.856 176.300 -0.099 0.000 1.159 78 D CA -0.076 53.894 54.000 -0.050 0.000 0.828 78 D CB 0.687 41.468 40.800 -0.032 0.000 1.039 78 D HN 0.199 nan 8.370 nan 0.000 0.512 79 R N -0.876 119.566 120.500 -0.096 0.000 2.826 79 R HA 0.421 4.761 4.340 0.000 0.000 0.269 79 R C -1.444 174.806 176.300 -0.083 0.000 1.031 79 R CA -0.869 55.134 56.100 -0.161 0.000 0.900 79 R CB 0.696 30.915 30.300 -0.135 0.000 1.318 79 R HN -0.142 nan 8.270 nan 0.000 0.447 80 E N 0.935 121.093 120.200 -0.071 0.000 2.266 80 E HA 0.324 4.674 4.350 0.000 0.000 0.277 80 E C -0.841 176.006 176.600 0.411 0.000 1.018 80 E CA -0.830 55.661 56.400 0.152 0.000 0.840 80 E CB 1.805 31.596 29.700 0.150 0.000 1.082 80 E HN 0.353 nan 8.360 nan 0.000 0.395 81 S N 2.361 118.383 115.700 0.538 0.000 2.422 81 S HA 0.181 4.651 4.470 0.000 0.000 0.308 81 S C -0.469 174.455 174.600 0.541 0.000 1.097 81 S CA -0.687 57.849 58.200 0.560 0.000 1.099 81 S CB 0.358 63.955 63.200 0.661 0.000 0.976 81 S HN 0.321 nan 8.310 nan 0.000 0.471 82 L N 5.024 126.390 121.223 0.238 0.000 2.367 82 L HA 0.556 4.896 4.340 0.000 0.000 0.275 82 L C -1.160 175.523 176.870 -0.312 0.000 1.129 82 L CA 0.619 55.329 54.840 -0.216 0.000 0.839 82 L CB -0.466 41.105 42.059 -0.812 0.000 1.133 82 L HN 0.484 nan 8.230 nan 0.000 0.453 83 F N 3.092 122.745 119.950 -0.495 0.000 2.764 83 F HA 0.648 5.175 4.527 0.000 0.000 0.347 83 F C -1.078 174.333 175.800 -0.647 0.000 1.151 83 F CA -0.458 57.329 58.000 -0.356 0.000 1.021 83 F CB 1.234 40.006 39.000 -0.381 0.000 1.438 83 F HN 0.337 nan 8.300 nan 0.000 0.516 84 W N 1.503 122.788 121.300 -0.025 0.000 3.097 84 W HA 0.600 5.260 4.660 -0.000 0.000 0.335 84 W C -1.070 175.358 176.519 -0.151 0.000 1.114 84 W CA -0.607 56.663 57.345 -0.126 0.000 1.231 84 W CB 1.788 31.184 29.460 -0.106 0.000 1.388 84 W HN 0.140 nan 8.180 nan 0.000 0.485 85 M N 4.067 123.662 119.600 -0.008 0.000 2.113 85 M HA 0.444 4.924 4.480 0.000 0.000 0.352 85 M C -1.365 174.815 176.300 -0.198 0.000 1.170 85 M CA -0.167 55.057 55.300 -0.127 0.000 1.053 85 M CB 0.244 32.756 32.600 -0.146 0.000 1.601 85 M HN 0.378 nan 8.290 nan 0.000 0.459 86 N N 3.306 121.728 118.700 -0.463 0.000 2.314 86 N HA 0.672 5.412 4.740 0.000 0.000 0.294 86 N C -1.756 173.328 175.510 -0.710 0.000 1.029 86 N CA -0.608 52.029 53.050 -0.688 0.000 0.845 86 N CB 2.314 40.084 38.487 -1.195 0.000 1.321 86 N HN 0.448 nan 8.380 nan 0.000 0.481 87 V N 1.739 121.390 119.914 -0.438 0.000 2.376 87 V HA 0.338 4.458 4.120 0.000 0.000 0.287 87 V C -0.191 175.769 176.094 -0.223 0.000 1.015 87 V CA -0.822 61.312 62.300 -0.278 0.000 0.834 87 V CB 1.234 32.968 31.823 -0.148 0.000 1.001 87 V HN 0.558 nan 8.190 nan 0.000 0.428 88 K N 3.842 124.150 120.400 -0.153 0.000 2.227 88 K HA 0.730 5.050 4.320 0.000 0.000 0.280 88 K C -0.091 176.464 176.600 -0.075 0.000 1.041 88 K CA -0.410 55.852 56.287 -0.042 0.000 0.905 88 K CB 1.340 33.939 32.500 0.166 0.000 1.068 88 K HN 0.770 nan 8.250 nan 0.000 0.470 89 A N 6.703 129.447 122.820 -0.127 0.000 2.366 89 A HA 0.369 4.689 4.320 0.000 0.000 0.322 89 A C -0.342 177.170 177.584 -0.120 0.000 1.397 89 A CA -0.737 51.168 52.037 -0.219 0.000 0.984 89 A CB -0.182 18.552 19.000 -0.444 0.000 1.149 89 A HN 0.776 nan 8.150 nan 0.000 0.540 90 I N 5.793 126.369 120.570 0.011 0.000 2.304 90 I HA 0.268 4.438 4.170 0.000 0.000 0.291 90 I C -1.627 174.650 176.117 0.267 0.000 1.018 90 I CA -1.909 59.449 61.300 0.097 0.000 1.260 90 I CB 1.656 39.693 38.000 0.061 0.000 1.390 90 I HN 0.529 nan 8.210 nan 0.000 0.475 91 P HA 0.207 nan 4.420 nan 0.000 0.339 91 P C -0.610 176.737 177.300 0.078 0.000 1.376 91 P CA -0.248 63.017 63.100 0.275 0.000 0.797 91 P CB 0.525 32.379 31.700 0.256 0.000 1.872 92 S N -1.171 114.538 115.700 0.015 0.000 2.568 92 S HA 0.452 4.922 4.470 0.000 0.000 0.293 92 S C 0.018 174.620 174.600 0.002 0.000 1.089 92 S CA -0.735 57.461 58.200 -0.007 0.000 0.945 92 S CB 1.011 64.184 63.200 -0.045 0.000 1.077 92 S HN 0.320 nan 8.310 nan 0.000 0.485 93 M N 2.786 122.387 119.600 0.002 0.000 2.188 93 M HA 0.190 4.670 4.480 0.000 0.000 0.354 93 M C -1.177 175.122 176.300 -0.002 0.000 1.342 93 M CA -0.187 55.115 55.300 0.004 0.000 1.117 93 M CB -0.215 32.387 32.600 0.004 0.000 1.670 93 M HN 0.567 nan 8.290 nan 0.000 0.466 94 D N 5.211 125.611 120.400 -0.000 0.000 2.338 94 D HA 0.114 4.754 4.640 0.000 0.000 0.255 94 D C 0.501 176.799 176.300 -0.003 0.000 1.237 94 D CA 0.068 54.066 54.000 -0.003 0.000 0.883 94 D CB 0.692 41.491 40.800 -0.001 0.000 1.087 94 D HN 0.356 nan 8.370 nan 0.000 0.485 95 K N 0.170 120.567 120.400 -0.005 0.000 2.525 95 K HA -0.025 4.295 4.320 0.000 0.000 0.192 95 K C 1.451 178.049 176.600 -0.003 0.000 1.029 95 K CA 0.190 56.474 56.287 -0.004 0.000 1.029 95 K CB 0.120 32.618 32.500 -0.004 0.000 0.814 95 K HN 0.283 nan 8.250 nan 0.000 0.503 96 S N -0.691 115.007 115.700 -0.003 0.000 2.511 96 S HA 0.124 4.594 4.470 0.000 0.000 0.214 96 S C 1.100 175.699 174.600 -0.001 0.000 0.997 96 S CA -0.151 58.047 58.200 -0.003 0.000 0.908 96 S CB 0.270 63.468 63.200 -0.004 0.000 0.803 96 S HN -0.036 nan 8.310 nan 0.000 0.504 97 K N 1.317 121.716 120.400 -0.000 0.000 2.447 97 K HA 0.360 4.680 4.320 0.000 0.000 0.205 97 K C 1.372 177.972 176.600 0.001 0.000 1.059 97 K CA -0.300 55.988 56.287 0.001 0.000 1.065 97 K CB -0.079 32.422 32.500 0.002 0.000 0.885 97 K HN 0.252 nan 8.250 nan 0.000 0.545 98 L N 2.407 123.630 121.223 0.000 0.000 2.081 98 L HA -0.115 4.225 4.340 0.000 0.000 0.212 98 L C 1.122 177.992 176.870 0.000 0.000 1.080 98 L CA 2.406 57.246 54.840 0.000 0.000 0.754 98 L CB -0.968 41.091 42.059 -0.000 0.000 0.893 98 L HN 0.224 nan 8.230 nan 0.000 0.433 99 T N -2.511 112.043 114.554 0.000 0.000 3.284 99 T HA 0.349 4.699 4.350 0.000 0.000 0.249 99 T C 0.222 174.922 174.700 0.001 0.000 0.944 99 T CA -0.511 61.589 62.100 0.000 0.000 0.919 99 T CB 0.050 68.918 68.868 -0.000 0.000 1.089 99 T HN 0.496 nan 8.240 nan 0.000 0.576 100 E N 0.398 120.598 120.200 0.001 0.000 2.460 100 E HA 0.416 4.766 4.350 0.000 0.000 0.277 100 E C -1.313 175.288 176.600 0.002 0.000 1.010 100 E CA -1.248 55.153 56.400 0.001 0.000 0.838 100 E CB 0.838 30.539 29.700 0.002 0.000 1.448 100 E HN 0.041 nan 8.360 nan 0.000 0.462 101 N N 1.375 120.076 118.700 0.002 0.000 2.645 101 N HA 0.195 4.935 4.740 0.000 0.000 0.233 101 N C -1.116 174.396 175.510 0.003 0.000 1.058 101 N CA -0.191 52.861 53.050 0.002 0.000 0.942 101 N CB 0.861 39.349 38.487 0.002 0.000 1.210 101 N HN 0.434 nan 8.380 nan 0.000 0.512 102 T N -1.541 113.015 114.554 0.004 0.000 2.949 102 T HA 0.699 5.049 4.350 0.000 0.000 0.287 102 T C -0.566 174.138 174.700 0.007 0.000 1.034 102 T CA -0.902 61.201 62.100 0.006 0.000 1.018 102 T CB 1.421 70.293 68.868 0.007 0.000 1.135 102 T HN 0.139 nan 8.240 nan 0.000 0.532 103 L N 0.968 122.196 121.223 0.009 0.000 2.406 103 L HA 0.495 4.835 4.340 0.000 0.000 0.270 103 L C -0.753 176.125 176.870 0.014 0.000 0.982 103 L CA -0.305 54.540 54.840 0.009 0.000 0.843 103 L CB 1.734 43.798 42.059 0.008 0.000 1.225 103 L HN 0.807 nan 8.230 nan 0.000 0.412 104 Q N 4.824 124.634 119.800 0.016 0.000 2.282 104 Q HA 0.656 4.996 4.340 0.000 0.000 0.260 104 Q C -1.387 174.626 176.000 0.022 0.000 0.964 104 Q CA -0.731 55.086 55.803 0.024 0.000 0.880 104 Q CB 2.432 31.188 28.738 0.029 0.000 1.286 104 Q HN 0.639 nan 8.270 nan 0.000 0.445 105 L N 1.004 122.242 121.223 0.025 0.000 2.334 105 L HA 0.734 5.074 4.340 0.000 0.000 0.276 105 L C -0.325 176.552 176.870 0.012 0.000 1.014 105 L CA -0.944 53.905 54.840 0.014 0.000 0.815 105 L CB 1.683 43.746 42.059 0.007 0.000 1.268 105 L HN 0.599 nan 8.230 nan 0.000 0.428 106 A N 4.155 126.977 122.820 0.002 0.000 2.786 106 A HA 0.477 4.798 4.320 0.000 0.000 0.346 106 A C -0.090 177.472 177.584 -0.036 0.000 1.265 106 A CA -0.555 51.475 52.037 -0.012 0.000 0.858 106 A CB -0.110 18.900 19.000 0.016 0.000 1.118 106 A HN 0.484 nan 8.150 nan 0.000 0.482 107 I N 2.505 123.029 120.570 -0.076 0.000 2.752 107 I HA 0.020 4.190 4.170 0.000 0.000 0.289 107 I C 0.244 176.306 176.117 -0.092 0.000 1.197 107 I CA 0.852 62.103 61.300 -0.083 0.000 1.432 107 I CB -0.469 37.465 38.000 -0.109 0.000 1.359 107 I HN 0.425 nan 8.210 nan 0.000 0.571 108 I N 4.953 125.482 120.570 -0.069 0.000 2.646 108 I HA 0.323 4.493 4.170 0.000 0.000 0.299 108 I C 0.044 176.104 176.117 -0.095 0.000 1.036 108 I CA -0.515 60.733 61.300 -0.086 0.000 1.074 108 I CB 2.163 40.132 38.000 -0.052 0.000 1.258 108 I HN 0.415 nan 8.210 nan 0.000 0.430 109 S N 4.085 119.712 115.700 -0.122 0.000 2.478 109 S HA 0.527 4.997 4.470 0.000 0.000 0.312 109 S C -0.581 173.953 174.600 -0.109 0.000 1.094 109 S CA -0.653 57.490 58.200 -0.095 0.000 1.081 109 S CB 1.514 64.666 63.200 -0.080 0.000 1.007 109 S HN 0.568 nan 8.310 nan 0.000 0.475 110 R N 3.739 124.208 120.500 -0.052 0.000 2.439 110 R HA 0.707 5.047 4.340 0.000 0.000 0.310 110 R C -0.970 175.412 176.300 0.138 0.000 0.955 110 R CA -0.600 55.507 56.100 0.011 0.000 0.853 110 R CB 0.451 30.738 30.300 -0.023 0.000 1.171 110 R HN 0.782 nan 8.270 nan 0.000 0.449 111 I N -0.135 120.512 120.570 0.128 0.000 2.730 111 I HA 0.507 4.677 4.170 0.000 0.000 0.298 111 I C -0.900 175.114 176.117 -0.173 0.000 1.089 111 I CA -1.399 59.929 61.300 0.047 0.000 1.041 111 I CB 2.450 40.423 38.000 -0.045 0.000 1.235 111 I HN 0.473 nan 8.210 nan 0.000 0.423 112 K N 3.721 123.820 120.400 -0.502 0.000 2.436 112 K HA 0.344 4.664 4.320 0.000 0.000 0.275 112 K C -0.891 175.200 176.600 -0.848 0.000 0.999 112 K CA -0.295 55.343 56.287 -1.083 0.000 0.980 112 K CB 0.827 32.621 32.500 -1.177 0.000 0.919 112 K HN 0.482 nan 8.250 nan 0.000 0.484 113 L N 4.105 124.766 121.223 -0.936 0.000 2.415 113 L HA 0.301 4.641 4.340 0.000 0.000 0.268 113 L C -1.780 174.734 176.870 -0.593 0.000 0.984 113 L CA -0.411 54.052 54.840 -0.628 0.000 0.853 113 L CB 0.599 42.348 42.059 -0.515 0.000 1.215 113 L HN 0.473 nan 8.230 nan 0.000 0.419 114 Y N 4.314 124.522 120.300 -0.154 0.000 2.341 114 Y HA 0.269 4.819 4.550 0.000 0.000 0.340 114 Y C -0.586 175.376 175.900 0.103 0.000 0.997 114 Y CA -0.456 57.632 58.100 -0.021 0.000 1.149 114 Y CB 1.153 39.619 38.460 0.009 0.000 1.171 114 Y HN 0.566 nan 8.280 nan 0.000 0.494 115 Y N 5.494 125.936 120.300 0.236 0.000 2.632 115 Y HA 0.221 4.771 4.550 0.000 0.000 0.336 115 Y C 0.230 176.260 175.900 0.217 0.000 1.237 115 Y CA -1.020 57.232 58.100 0.253 0.000 1.595 115 Y CB -0.106 38.536 38.460 0.303 0.000 1.508 115 Y HN 0.492 nan 8.280 nan 0.000 0.480 116 R N 7.250 127.714 120.500 -0.060 0.000 2.248 116 R HA 0.307 4.647 4.340 0.000 0.000 0.337 116 R C -2.707 173.405 176.300 -0.313 0.000 1.106 116 R CA -1.889 54.118 56.100 -0.153 0.000 0.959 116 R CB 0.376 30.663 30.300 -0.021 0.000 1.075 116 R HN 0.377 nan 8.270 nan 0.000 0.480 117 P HA -0.081 nan 4.420 nan 0.000 0.256 117 P C -0.812 176.380 177.300 -0.180 0.000 1.189 117 P CA 0.389 63.303 63.100 -0.311 0.000 0.808 117 P CB 0.769 32.352 31.700 -0.194 0.000 0.793 118 A N 4.210 126.941 122.820 -0.149 0.000 2.993 118 A HA 0.113 4.433 4.320 0.000 0.000 0.281 118 A C 1.033 178.583 177.584 -0.055 0.000 1.847 118 A CA 0.734 52.723 52.037 -0.081 0.000 1.470 118 A CB -1.008 17.952 19.000 -0.067 0.000 1.028 118 A HN 0.432 nan 8.150 nan 0.000 0.604 119 K N 0.503 120.872 120.400 -0.053 0.000 2.668 119 K HA 0.161 4.481 4.320 0.000 0.000 0.142 119 K C -0.822 175.756 176.600 -0.037 0.000 1.271 119 K CA 0.006 56.272 56.287 -0.036 0.000 1.123 119 K CB -0.647 31.834 32.500 -0.033 0.000 1.100 119 K HN 0.507 nan 8.250 nan 0.000 0.438 120 L N 0.949 122.147 121.223 -0.042 0.000 2.350 120 L HA 0.520 4.860 4.340 0.000 0.000 0.275 120 L C 1.453 178.330 176.870 0.011 0.000 1.099 120 L CA -0.162 54.654 54.840 -0.041 0.000 0.808 120 L CB 1.331 43.332 42.059 -0.097 0.000 1.149 120 L HN 0.177 nan 8.230 nan 0.000 0.442 121 A N 3.807 126.634 122.820 0.012 0.000 1.861 121 A HA -0.039 4.281 4.320 0.000 0.000 0.214 121 A C 0.785 178.403 177.584 0.058 0.000 1.322 121 A CA 0.301 52.354 52.037 0.026 0.000 0.601 121 A CB -0.563 18.445 19.000 0.015 0.000 0.966 121 A HN 0.591 nan 8.150 nan 0.000 0.471 122 L N 3.160 124.427 121.223 0.073 0.000 2.810 122 L HA 0.097 4.437 4.340 0.000 0.000 0.279 122 L C -2.055 174.899 176.870 0.141 0.000 1.144 122 L CA -1.339 53.558 54.840 0.094 0.000 0.998 122 L CB -0.615 41.509 42.059 0.109 0.000 1.342 122 L HN 0.253 nan 8.230 nan 0.000 0.473 123 P HA 0.066 nan 4.420 nan 0.000 0.267 123 P C -2.191 175.019 177.300 -0.150 0.000 1.200 123 P CA -1.134 61.975 63.100 0.015 0.000 0.772 123 P CB 0.089 31.785 31.700 -0.006 0.000 0.855 124 P HA -0.263 nan 4.420 nan 0.000 0.216 124 P C 0.969 177.995 177.300 -0.457 0.000 1.154 124 P CA 2.077 64.688 63.100 -0.815 0.000 0.865 124 P CB -0.303 31.071 31.700 -0.543 0.000 0.789 125 D N -0.126 120.140 120.400 -0.224 0.000 2.178 125 D HA -0.205 4.435 4.640 0.000 0.000 0.201 125 D C 1.891 178.131 176.300 -0.100 0.000 0.980 125 D CA 0.897 54.823 54.000 -0.123 0.000 0.842 125 D CB -1.336 39.432 40.800 -0.054 0.000 0.948 125 D HN 0.263 nan 8.370 nan 0.000 0.472 126 Q N -0.524 119.215 119.800 -0.101 0.000 2.244 126 Q HA 0.383 4.723 4.340 0.000 0.000 0.239 126 Q C 0.856 176.821 176.000 -0.058 0.000 0.890 126 Q CA -0.077 55.693 55.803 -0.055 0.000 0.964 126 Q CB 0.082 28.802 28.738 -0.029 0.000 1.076 126 Q HN 0.422 nan 8.270 nan 0.000 0.447 127 A N -0.516 122.239 122.820 -0.108 0.000 1.963 127 A HA 0.239 4.559 4.320 0.000 0.000 0.207 127 A C 2.047 179.615 177.584 -0.026 0.000 1.243 127 A CA 0.765 52.749 52.037 -0.087 0.000 0.728 127 A CB -0.359 18.512 19.000 -0.215 0.000 0.895 127 A HN 0.481 nan 8.150 nan 0.000 0.467 128 A N 0.652 123.472 122.820 -0.001 0.000 2.024 128 A HA -0.154 4.166 4.320 0.000 0.000 0.220 128 A C 1.732 179.426 177.584 0.184 0.000 1.164 128 A CA 1.956 54.055 52.037 0.103 0.000 0.643 128 A CB -0.450 18.632 19.000 0.136 0.000 0.806 128 A HN 0.601 nan 8.150 nan 0.000 0.451 129 E N 0.351 120.617 120.200 0.111 0.000 2.107 129 E HA -0.089 4.261 4.350 0.000 0.000 0.191 129 E C 1.443 178.109 176.600 0.110 0.000 0.982 129 E CA 0.955 57.433 56.400 0.130 0.000 0.809 129 E CB -0.121 29.619 29.700 0.068 0.000 0.756 129 E HN 0.323 nan 8.360 nan 0.000 0.459 130 K N 0.738 121.168 120.400 0.050 0.000 2.585 130 K HA -0.045 4.275 4.320 0.000 0.000 0.194 130 K C 0.211 176.794 176.600 -0.027 0.000 1.037 130 K CA 0.160 56.456 56.287 0.015 0.000 0.964 130 K CB -0.500 32.000 32.500 0.000 0.000 0.787 130 K HN 0.136 nan 8.250 nan 0.000 0.488 131 L N 2.145 123.345 121.223 -0.037 0.000 2.342 131 L HA 0.093 4.433 4.340 0.000 0.000 0.285 131 L C 0.122 176.854 176.870 -0.229 0.000 1.095 131 L CA 0.133 54.834 54.840 -0.231 0.000 0.843 131 L CB 0.126 41.939 42.059 -0.411 0.000 1.201 131 L HN -0.000 nan 8.230 nan 0.000 0.445 132 R N 3.444 123.785 120.500 -0.265 0.000 2.719 132 R HA 0.734 5.074 4.340 0.000 0.000 0.233 132 R C -0.836 175.239 176.300 -0.376 0.000 1.257 132 R CA -0.586 55.467 56.100 -0.078 0.000 1.109 132 R CB 0.770 31.066 30.300 -0.006 0.000 1.447 132 R HN 0.416 nan 8.270 nan 0.000 0.537 133 F N -1.237 118.697 119.950 -0.027 0.000 3.205 133 F HA 0.540 5.067 4.527 0.000 0.000 0.336 133 F C -0.328 175.462 175.800 -0.016 0.000 1.255 133 F CA -0.898 57.084 58.000 -0.030 0.000 0.998 133 F CB 1.034 40.021 39.000 -0.020 0.000 1.531 133 F HN 0.190 nan 8.300 nan 0.000 0.521 134 R N 1.182 121.830 120.500 0.246 0.000 2.937 134 R HA 0.228 4.568 4.340 0.000 0.000 0.195 134 R C -1.749 174.617 176.300 0.110 0.000 1.522 134 R CA -0.559 55.615 56.100 0.122 0.000 0.947 134 R CB 0.466 30.807 30.300 0.068 0.000 1.503 134 R HN 0.711 nan 8.270 nan 0.000 0.491 135 R N 1.418 121.973 120.500 0.091 0.000 2.216 135 R HA 0.455 4.795 4.340 0.000 0.000 0.332 135 R C -0.695 175.625 176.300 0.033 0.000 1.056 135 R CA -0.139 55.993 56.100 0.053 0.000 0.901 135 R CB 1.540 31.846 30.300 0.011 0.000 1.039 135 R HN 0.183 nan 8.270 nan 0.000 0.456 136 S N 2.113 117.832 115.700 0.032 0.000 3.161 136 S HA 0.559 5.029 4.470 0.000 0.000 0.214 136 S C 0.852 175.461 174.600 0.016 0.000 1.105 136 S CA -0.242 57.971 58.200 0.022 0.000 1.369 136 S CB 0.519 63.733 63.200 0.023 0.000 0.959 136 S HN 0.761 nan 8.310 nan 0.000 0.572 137 A N 0.357 123.186 122.820 0.015 0.000 2.508 137 A HA 0.352 4.672 4.320 0.000 0.000 0.250 137 A C 0.630 178.222 177.584 0.013 0.000 1.208 137 A CA 0.403 52.446 52.037 0.011 0.000 0.960 137 A CB -0.276 18.729 19.000 0.009 0.000 1.099 137 A HN 0.753 nan 8.150 nan 0.000 0.542 138 N N -3.189 115.520 118.700 0.016 0.000 1.856 138 N HA 0.037 4.777 4.740 0.000 0.000 0.223 138 N C -0.447 175.076 175.510 0.022 0.000 1.438 138 N CA 0.614 53.675 53.050 0.018 0.000 0.693 138 N CB -0.102 38.393 38.487 0.014 0.000 1.051 138 N HN -0.089 nan 8.380 nan 0.000 0.563 139 S N 0.987 116.702 115.700 0.025 0.000 2.327 139 S HA 0.305 4.775 4.470 0.000 0.000 0.203 139 S C -0.591 174.032 174.600 0.039 0.000 1.326 139 S CA -0.689 57.528 58.200 0.028 0.000 1.248 139 S CB 0.130 63.344 63.200 0.022 0.000 1.199 139 S HN 0.391 nan 8.310 nan 0.000 0.422 140 L N 2.568 123.822 121.223 0.051 0.000 2.455 140 L HA 0.255 4.595 4.340 0.000 0.000 0.272 140 L C -0.431 176.489 176.870 0.083 0.000 1.174 140 L CA 0.676 55.564 54.840 0.080 0.000 0.869 140 L CB 0.635 42.751 42.059 0.094 0.000 1.130 140 L HN 0.226 nan 8.230 nan 0.000 0.474 141 T N 6.302 120.911 114.554 0.091 0.000 2.821 141 T HA 0.352 4.702 4.350 0.000 0.000 0.307 141 T C -0.123 174.572 174.700 -0.007 0.000 1.034 141 T CA -0.589 61.535 62.100 0.040 0.000 0.953 141 T CB 0.705 69.584 68.868 0.019 0.000 0.968 141 T HN 0.279 nan 8.240 nan 0.000 0.462 142 L N 4.340 125.523 121.223 -0.067 0.000 2.418 142 L HA 0.433 4.773 4.340 0.000 0.000 0.274 142 L C 0.088 176.801 176.870 -0.263 0.000 1.135 142 L CA -0.210 54.468 54.840 -0.269 0.000 0.870 142 L CB 0.084 42.022 42.059 -0.203 0.000 1.154 142 L HN 0.596 nan 8.230 nan 0.000 0.462 143 I N 4.431 124.779 120.570 -0.370 0.000 2.447 143 I HA 0.394 4.564 4.170 0.000 0.000 0.287 143 I C -0.532 175.429 176.117 -0.260 0.000 1.023 143 I CA -0.377 60.777 61.300 -0.244 0.000 1.083 143 I CB 1.675 39.576 38.000 -0.166 0.000 1.245 143 I HN 0.602 nan 8.210 nan 0.000 0.434 144 N N 8.870 127.455 118.700 -0.192 0.000 2.442 144 N HA 0.584 5.324 4.740 0.000 0.000 0.274 144 N C -2.442 172.996 175.510 -0.120 0.000 1.002 144 N CA -1.986 50.966 53.050 -0.163 0.000 0.910 144 N CB 2.360 40.752 38.487 -0.159 0.000 1.244 144 N HN 0.380 nan 8.380 nan 0.000 0.492 145 P HA 0.074 nan 4.420 nan 0.000 0.261 145 P C -0.082 177.188 177.300 -0.050 0.000 1.268 145 P CA 0.186 63.246 63.100 -0.067 0.000 0.833 145 P CB 0.060 31.730 31.700 -0.050 0.000 1.231 146 T N -2.091 112.442 114.554 -0.035 0.000 2.874 146 T HA 0.317 4.667 4.350 0.000 0.000 0.281 146 T C -1.861 172.815 174.700 -0.041 0.000 0.994 146 T CA -1.952 60.161 62.100 0.021 0.000 1.015 146 T CB 1.003 69.945 68.868 0.123 0.000 1.028 146 T HN -0.131 nan 8.240 nan 0.000 0.523 147 P HA 0.170 nan 4.420 nan 0.000 0.255 147 P C -0.987 176.036 177.300 -0.462 0.000 1.357 147 P CA -0.068 62.851 63.100 -0.302 0.000 0.839 147 P CB -0.387 31.087 31.700 -0.377 0.000 1.356 148 Y N -1.167 119.025 120.300 -0.181 0.000 2.468 148 Y HA 0.385 4.935 4.550 0.000 0.000 0.342 148 Y C 0.465 176.205 175.900 -0.267 0.000 1.021 148 Y CA -1.338 56.630 58.100 -0.220 0.000 1.079 148 Y CB 0.744 39.089 38.460 -0.192 0.000 1.226 148 Y HN -0.221 nan 8.280 nan 0.000 0.460 149 Y N 2.975 123.130 120.300 -0.242 0.000 2.584 149 Y HA 0.219 4.769 4.550 0.000 0.000 0.351 149 Y C -0.101 175.706 175.900 -0.156 0.000 1.030 149 Y CA -0.116 57.864 58.100 -0.199 0.000 1.332 149 Y CB 0.036 38.368 38.460 -0.214 0.000 1.148 149 Y HN 0.321 nan 8.280 nan 0.000 0.528 150 L N 4.498 125.738 121.223 0.028 0.000 2.325 150 L HA 0.174 4.514 4.340 0.000 0.000 0.284 150 L C 0.392 177.298 176.870 0.059 0.000 1.089 150 L CA -0.169 54.677 54.840 0.011 0.000 0.836 150 L CB 0.244 42.277 42.059 -0.043 0.000 1.184 150 L HN 0.554 nan 8.230 nan 0.000 0.444 151 T N 3.061 117.664 114.554 0.082 0.000 3.455 151 T HA 0.157 4.507 4.350 0.000 0.000 0.286 151 T C 0.424 175.179 174.700 0.093 0.000 1.157 151 T CA -0.347 61.818 62.100 0.107 0.000 1.090 151 T CB -0.157 68.784 68.868 0.122 0.000 1.112 151 T HN 0.205 nan 8.240 nan 0.000 0.779 152 V N 3.587 123.546 119.914 0.075 0.000 2.529 152 V HA 0.329 4.449 4.120 0.000 0.000 0.292 152 V C 0.872 177.032 176.094 0.110 0.000 1.028 152 V CA 0.125 62.477 62.300 0.087 0.000 1.074 152 V CB 0.921 32.755 31.823 0.018 0.000 0.958 152 V HN 0.779 nan 8.190 nan 0.000 0.481 153 T N 2.856 117.493 114.554 0.138 0.000 2.865 153 T HA 0.420 4.770 4.350 0.000 0.000 0.294 153 T C -0.048 174.730 174.700 0.130 0.000 1.119 153 T CA -0.390 61.781 62.100 0.118 0.000 1.007 153 T CB 1.280 70.206 68.868 0.097 0.000 1.225 153 T HN 0.868 nan 8.240 nan 0.000 0.515 154 E N 0.271 120.530 120.200 0.098 0.000 2.328 154 E HA -0.197 4.153 4.350 0.000 0.000 0.233 154 E C -0.571 176.095 176.600 0.109 0.000 1.219 154 E CA 0.002 56.454 56.400 0.086 0.000 0.717 154 E CB -1.313 28.429 29.700 0.071 0.000 1.210 154 E HN 0.379 nan 8.360 nan 0.000 0.381 155 L N 1.633 122.931 121.223 0.125 0.000 2.416 155 L HA 0.187 4.527 4.340 0.000 0.000 0.272 155 L C -0.041 176.884 176.870 0.092 0.000 1.161 155 L CA 0.365 55.294 54.840 0.148 0.000 0.845 155 L CB 0.586 42.734 42.059 0.150 0.000 1.119 155 L HN 0.057 nan 8.230 nan 0.000 0.464 156 N N 3.820 122.565 118.700 0.076 0.000 2.336 156 N HA 0.357 5.097 4.740 0.000 0.000 0.290 156 N C -0.563 174.949 175.510 0.002 0.000 1.058 156 N CA -0.229 52.841 53.050 0.034 0.000 0.865 156 N CB 1.947 40.448 38.487 0.024 0.000 1.581 156 N HN 0.661 nan 8.380 nan 0.000 0.480 157 A N 0.690 123.507 122.820 -0.004 0.000 2.324 157 A HA 0.447 4.767 4.320 0.000 0.000 0.240 157 A C 1.438 179.003 177.584 -0.031 0.000 1.347 157 A CA 0.937 52.959 52.037 -0.026 0.000 1.036 157 A CB -1.119 17.874 19.000 -0.012 0.000 0.917 157 A HN 1.027 nan 8.150 nan 0.000 0.519 158 G N -0.833 107.950 108.800 -0.029 0.000 3.400 158 G HA2 -0.347 3.613 3.960 0.000 0.000 0.209 158 G HA3 -0.347 3.613 3.960 0.000 0.000 0.209 158 G C 1.311 176.201 174.900 -0.015 0.000 1.411 158 G CA 0.881 45.964 45.100 -0.028 0.000 0.917 158 G HN 1.382 nan 8.290 nan 0.000 0.570 159 T N -1.997 112.551 114.554 -0.010 0.000 2.989 159 T HA 0.453 4.803 4.350 0.000 0.000 0.250 159 T C 0.964 175.664 174.700 0.001 0.000 0.981 159 T CA 1.074 63.171 62.100 -0.005 0.000 0.980 159 T CB 0.396 69.260 68.868 -0.005 0.000 1.133 159 T HN 0.628 nan 8.240 nan 0.000 0.489 160 R N 2.838 123.339 120.500 0.001 0.000 2.242 160 R HA 0.508 4.848 4.340 0.000 0.000 0.334 160 R C -0.559 175.749 176.300 0.013 0.000 1.071 160 R CA -0.915 55.189 56.100 0.006 0.000 0.922 160 R CB -0.099 30.204 30.300 0.005 0.000 1.023 160 R HN 0.226 nan 8.270 nan 0.000 0.458 161 V N 7.069 126.993 119.914 0.017 0.000 2.572 161 V HA 0.210 4.330 4.120 0.000 0.000 0.291 161 V C 0.192 176.304 176.094 0.030 0.000 1.039 161 V CA 0.020 62.335 62.300 0.025 0.000 1.055 161 V CB 0.350 32.188 31.823 0.024 0.000 0.969 161 V HN 0.780 nan 8.190 nan 0.000 0.482 162 L N 4.513 125.760 121.223 0.040 0.000 2.793 162 L HA 0.664 5.004 4.340 0.000 0.000 0.242 162 L C 0.071 176.970 176.870 0.048 0.000 1.315 162 L CA -0.827 54.040 54.840 0.044 0.000 1.263 162 L CB 0.829 42.921 42.059 0.055 0.000 2.076 162 L HN 0.608 nan 8.230 nan 0.000 0.575 163 E N -0.007 120.224 120.200 0.052 0.000 2.227 163 E HA 0.236 4.586 4.350 0.000 0.000 0.268 163 E C -0.924 175.713 176.600 0.062 0.000 0.907 163 E CA -0.778 55.652 56.400 0.051 0.000 0.786 163 E CB 1.300 31.025 29.700 0.042 0.000 1.191 163 E HN 0.379 nan 8.360 nan 0.000 0.411 164 N N 0.923 119.662 118.700 0.064 0.000 2.237 164 N HA 0.161 4.901 4.740 0.000 0.000 0.222 164 N C -0.659 174.895 175.510 0.072 0.000 1.311 164 N CA 0.798 53.892 53.050 0.074 0.000 0.880 164 N CB 0.659 39.191 38.487 0.075 0.000 1.106 164 N HN 0.522 nan 8.380 nan 0.000 0.435 165 A N -0.278 122.589 122.820 0.077 0.000 2.608 165 A HA 0.524 4.844 4.320 0.000 0.000 0.292 165 A C -1.606 176.032 177.584 0.090 0.000 1.066 165 A CA -0.596 51.485 52.037 0.073 0.000 0.676 165 A CB 1.151 20.181 19.000 0.050 0.000 1.277 165 A HN 0.436 nan 8.150 nan 0.000 0.413 166 L N 1.889 123.179 121.223 0.111 0.000 2.457 166 L HA 0.512 4.852 4.340 0.000 0.000 0.252 166 L C -0.952 176.017 176.870 0.165 0.000 1.132 166 L CA -0.266 54.672 54.840 0.164 0.000 0.938 166 L CB 0.972 43.163 42.059 0.220 0.000 1.246 166 L HN 0.450 nan 8.230 nan 0.000 0.476 167 V N 6.175 126.134 119.914 0.076 0.000 2.450 167 V HA 0.216 4.336 4.120 0.000 0.000 0.281 167 V C -1.612 174.461 176.094 -0.035 0.000 1.019 167 V CA -0.952 61.347 62.300 -0.002 0.000 1.062 167 V CB -0.116 31.649 31.823 -0.095 0.000 0.979 167 V HN 0.587 nan 8.190 nan 0.000 0.477 168 P HA 0.219 nan 4.420 nan 0.000 0.272 168 P C -2.782 174.191 177.300 -0.545 0.000 1.240 168 P CA -1.947 60.827 63.100 -0.544 0.000 0.791 168 P CB 0.006 31.545 31.700 -0.269 0.000 0.978 169 P HA 0.117 nan 4.420 nan 0.000 0.267 169 P C 0.346 177.489 177.300 -0.261 0.000 1.209 169 P CA 0.686 63.531 63.100 -0.426 0.000 0.763 169 P CB -0.248 31.193 31.700 -0.430 0.000 0.816 170 M N 0.520 120.012 119.600 -0.180 0.000 2.576 170 M HA -0.204 4.276 4.480 0.000 0.000 0.200 170 M C 0.561 176.790 176.300 -0.119 0.000 0.487 170 M CA 1.029 56.254 55.300 -0.125 0.000 0.553 170 M CB -1.948 30.590 32.600 -0.104 0.000 2.042 170 M HN 0.575 nan 8.290 nan 0.000 0.758 171 G N 0.170 108.886 108.800 -0.140 0.000 3.176 171 G HA2 0.889 4.849 3.960 0.000 0.000 0.272 171 G HA3 0.889 4.849 3.960 0.000 0.000 0.272 171 G C -1.004 173.832 174.900 -0.106 0.000 1.349 171 G CA -0.267 44.766 45.100 -0.112 0.000 0.953 171 G HN 0.462 nan 8.290 nan 0.000 0.559 172 E N -1.695 118.456 120.200 -0.081 0.000 2.430 172 E HA 0.699 5.049 4.350 0.000 0.000 0.279 172 E C -1.739 174.831 176.600 -0.050 0.000 1.003 172 E CA -1.014 55.337 56.400 -0.082 0.000 0.801 172 E CB 1.940 31.595 29.700 -0.074 0.000 1.313 172 E HN 0.322 nan 8.360 nan 0.000 0.459 173 S N 0.545 116.214 115.700 -0.050 0.000 2.566 173 S HA 0.391 4.861 4.470 0.000 0.000 0.273 173 S C -1.025 173.569 174.600 -0.010 0.000 1.157 173 S CA -0.872 57.318 58.200 -0.016 0.000 0.938 173 S CB 1.746 64.947 63.200 0.001 0.000 1.087 173 S HN 0.629 nan 8.310 nan 0.000 0.474 174 T N -0.006 114.553 114.554 0.008 0.000 2.767 174 T HA 0.711 5.061 4.350 0.000 0.000 0.288 174 T C -0.160 174.559 174.700 0.032 0.000 0.963 174 T CA -0.588 61.525 62.100 0.022 0.000 1.019 174 T CB 0.586 69.466 68.868 0.021 0.000 0.923 174 T HN 0.288 nan 8.240 nan 0.000 0.468 175 V N 3.219 123.159 119.914 0.045 0.000 2.630 175 V HA 0.412 4.532 4.120 0.000 0.000 0.305 175 V C 0.157 176.277 176.094 0.044 0.000 1.046 175 V CA -1.342 60.986 62.300 0.047 0.000 0.934 175 V CB 1.514 33.373 31.823 0.061 0.000 1.003 175 V HN 0.822 nan 8.190 nan 0.000 0.451 176 K N 3.463 123.885 120.400 0.036 0.000 2.366 176 K HA 0.098 4.418 4.320 0.000 0.000 0.279 176 K C -0.509 176.110 176.600 0.031 0.000 1.098 176 K CA 0.141 56.446 56.287 0.030 0.000 1.087 176 K CB -0.441 32.074 32.500 0.025 0.000 0.901 176 K HN 0.423 nan 8.250 nan 0.000 0.463 177 L N 7.035 128.276 121.223 0.030 0.000 2.407 177 L HA 0.185 4.525 4.340 0.000 0.000 0.282 177 L C -1.449 175.432 176.870 0.019 0.000 1.110 177 L CA -1.934 52.922 54.840 0.026 0.000 0.863 177 L CB 0.625 42.700 42.059 0.027 0.000 1.207 177 L HN 0.506 nan 8.230 nan 0.000 0.454 178 P HA -0.196 nan 4.420 nan 0.000 0.221 178 P C 0.831 178.137 177.300 0.010 0.000 1.145 178 P CA 1.224 64.332 63.100 0.013 0.000 0.795 178 P CB 0.343 32.051 31.700 0.013 0.000 0.775 179 S N -1.390 114.315 115.700 0.008 0.000 3.018 179 S HA -0.126 4.344 4.470 0.000 0.000 0.274 179 S C 0.158 174.760 174.600 0.003 0.000 1.300 179 S CA 1.131 59.334 58.200 0.006 0.000 1.179 179 S CB -2.140 61.064 63.200 0.006 0.000 1.427 179 S HN 0.233 nan 8.310 nan 0.000 0.668 180 D N 1.323 121.724 120.400 0.003 0.000 2.738 180 D HA 0.632 5.272 4.640 0.000 0.000 0.246 180 D C 0.997 177.296 176.300 -0.001 0.000 1.270 180 D CA 0.612 54.613 54.000 0.002 0.000 0.833 180 D CB 0.266 41.068 40.800 0.003 0.000 1.040 180 D HN 0.596 nan 8.370 nan 0.000 0.487 181 A N -0.004 122.814 122.820 -0.003 0.000 2.845 181 A HA 0.550 4.870 4.320 0.000 0.000 0.232 181 A C 1.466 179.042 177.584 -0.014 0.000 1.378 181 A CA 1.094 53.125 52.037 -0.009 0.000 1.130 181 A CB -0.377 18.618 19.000 -0.008 0.000 1.412 181 A HN 0.400 nan 8.150 nan 0.000 0.673 182 G N -4.405 104.383 108.800 -0.019 0.000 2.010 182 G HA2 0.330 4.290 3.960 0.000 0.000 0.088 182 G HA3 0.330 4.290 3.960 0.000 0.000 0.088 182 G C 0.484 175.367 174.900 -0.030 0.000 1.216 182 G CA 0.926 46.013 45.100 -0.022 0.000 1.074 182 G HN 1.817 nan 8.290 nan 0.000 0.300 183 S N -0.928 114.745 115.700 -0.046 0.000 4.644 183 S HA -0.094 4.376 4.470 0.000 0.000 0.044 183 S C 0.265 174.815 174.600 -0.082 0.000 0.859 183 S CA 0.890 59.053 58.200 -0.062 0.000 0.954 183 S CB -1.076 62.101 63.200 -0.040 0.000 0.400 183 S HN 0.817 nan 8.310 nan 0.000 0.800 184 N N 2.942 121.602 118.700 -0.067 0.000 2.683 184 N HA 0.200 4.940 4.740 0.000 0.000 0.256 184 N C 0.041 175.495 175.510 -0.092 0.000 1.270 184 N CA 0.077 53.087 53.050 -0.067 0.000 0.954 184 N CB -0.670 37.790 38.487 -0.044 0.000 1.289 184 N HN 0.534 nan 8.380 nan 0.000 0.508 185 I N 0.851 121.325 120.570 -0.159 0.000 2.906 185 I HA -0.123 4.047 4.170 0.000 0.000 0.302 185 I C 0.637 176.682 176.117 -0.121 0.000 1.220 185 I CA 0.473 61.633 61.300 -0.232 0.000 1.441 185 I CB -0.097 37.534 38.000 -0.614 0.000 1.336 185 I HN 0.338 nan 8.210 nan 0.000 0.565 186 T N 3.738 118.281 114.554 -0.017 0.000 2.906 186 T HA 0.769 5.119 4.350 0.000 0.000 0.295 186 T C -0.847 173.965 174.700 0.187 0.000 1.061 186 T CA -0.827 61.285 62.100 0.020 0.000 1.000 186 T CB 2.145 70.996 68.868 -0.029 0.000 1.103 186 T HN 0.588 nan 8.240 nan 0.000 0.486 187 Y N -1.482 118.851 120.300 0.055 0.000 2.620 187 Y HA 0.775 5.325 4.550 0.000 0.000 0.331 187 Y C -1.403 174.540 175.900 0.072 0.000 1.173 187 Y CA -1.468 56.685 58.100 0.089 0.000 1.076 187 Y CB 1.272 39.838 38.460 0.177 0.000 1.336 187 Y HN 0.844 nan 8.280 nan 0.000 0.459 188 R N 1.120 121.750 120.500 0.216 0.000 2.750 188 R HA 0.781 5.121 4.340 0.000 0.000 0.281 188 R C -0.858 175.561 176.300 0.197 0.000 0.972 188 R CA -0.705 55.472 56.100 0.129 0.000 0.912 188 R CB 2.463 32.804 30.300 0.067 0.000 1.187 188 R HN 0.986 nan 8.270 nan 0.000 0.464 189 T N -1.529 113.118 114.554 0.155 0.000 2.883 189 T HA 0.651 5.001 4.350 0.000 0.000 0.284 189 T C -0.157 174.597 174.700 0.089 0.000 1.041 189 T CA -0.802 61.377 62.100 0.133 0.000 1.007 189 T CB 1.121 70.068 68.868 0.133 0.000 1.220 189 T HN 0.381 nan 8.240 nan 0.000 0.552 190 I N 2.983 123.600 120.570 0.078 0.000 2.382 190 I HA 0.340 4.510 4.170 0.000 0.000 0.286 190 I C 0.098 176.243 176.117 0.048 0.000 1.002 190 I CA -1.062 60.279 61.300 0.068 0.000 1.135 190 I CB 1.410 39.455 38.000 0.075 0.000 1.288 190 I HN 0.814 nan 8.210 nan 0.000 0.448 191 N N 3.704 122.427 118.700 0.039 0.000 2.332 191 N HA 0.096 4.836 4.740 0.000 0.000 0.282 191 N C 0.396 175.868 175.510 -0.064 0.000 1.288 191 N CA -0.328 52.715 53.050 -0.011 0.000 0.949 191 N CB 0.342 38.847 38.487 0.029 0.000 1.108 191 N HN 0.352 nan 8.380 nan 0.000 0.542 192 D N -1.887 118.371 120.400 -0.238 0.000 2.218 192 D HA -0.128 4.512 4.640 0.000 0.000 0.204 192 D C 0.762 176.803 176.300 -0.431 0.000 0.976 192 D CA 1.427 55.193 54.000 -0.391 0.000 0.853 192 D CB -0.368 40.054 40.800 -0.630 0.000 0.939 192 D HN 0.575 nan 8.370 nan 0.000 0.481 193 Y N -0.858 119.453 120.300 0.018 0.000 2.457 193 Y HA 0.377 4.927 4.550 0.000 0.000 0.263 193 Y C 1.645 177.553 175.900 0.015 0.000 1.164 193 Y CA -0.009 58.099 58.100 0.013 0.000 1.274 193 Y CB 0.394 38.857 38.460 0.006 0.000 1.097 193 Y HN -0.035 nan 8.280 nan 0.000 0.523 194 G N 0.544 109.412 108.800 0.113 0.000 2.203 194 G HA2 -0.023 3.937 3.960 0.000 0.000 0.231 194 G HA3 -0.023 3.937 3.960 0.000 0.000 0.231 194 G C -0.217 174.740 174.900 0.096 0.000 1.058 194 G CA -0.120 45.032 45.100 0.086 0.000 0.781 194 G HN 0.644 nan 8.290 nan 0.000 0.496 195 A N 0.040 122.929 122.820 0.116 0.000 2.331 195 A HA 0.812 5.132 4.320 0.000 0.000 0.320 195 A C 0.359 177.988 177.584 0.076 0.000 1.138 195 A CA -0.682 51.412 52.037 0.095 0.000 0.790 195 A CB 1.037 20.103 19.000 0.111 0.000 1.206 195 A HN 0.849 nan 8.150 nan 0.000 0.470 196 L N 3.047 124.305 121.223 0.058 0.000 2.562 196 L HA 0.128 4.468 4.340 0.000 0.000 0.271 196 L C 1.424 178.319 176.870 0.043 0.000 1.167 196 L CA -0.100 54.771 54.840 0.052 0.000 0.917 196 L CB 0.287 42.371 42.059 0.042 0.000 1.187 196 L HN 0.955 nan 8.230 nan 0.000 0.482 197 T N 2.330 116.912 114.554 0.046 0.000 2.766 197 T HA 0.271 4.621 4.350 0.000 0.000 0.295 197 T C -2.222 172.483 174.700 0.008 0.000 1.024 197 T CA -1.509 60.609 62.100 0.030 0.000 1.018 197 T CB 0.605 69.495 68.868 0.036 0.000 1.002 197 T HN 0.394 nan 8.240 nan 0.000 0.532 198 P HA 0.113 nan 4.420 nan 0.000 0.268 198 P C -0.407 176.847 177.300 -0.077 0.000 1.205 198 P CA -0.392 62.687 63.100 -0.035 0.000 0.771 198 P CB 0.476 32.156 31.700 -0.034 0.000 0.858 199 K N 4.874 125.224 120.400 -0.083 0.000 2.419 199 K HA 0.117 4.437 4.320 0.000 0.000 0.282 199 K C 0.298 176.777 176.600 -0.202 0.000 1.056 199 K CA 0.118 56.324 56.287 -0.135 0.000 1.035 199 K CB -0.097 32.352 32.500 -0.085 0.000 0.921 199 K HN 0.444 nan 8.250 nan 0.000 0.472 200 M N 1.509 120.874 119.600 -0.391 0.000 2.861 200 M HA 0.423 4.903 4.480 0.000 0.000 0.294 200 M C -0.452 175.596 176.300 -0.420 0.000 1.185 200 M CA -1.062 53.998 55.300 -0.401 0.000 0.809 200 M CB 1.544 33.877 32.600 -0.445 0.000 1.722 200 M HN 0.241 nan 8.290 nan 0.000 0.496 201 T N 0.497 114.923 114.554 -0.214 0.000 2.925 201 T HA 0.549 4.899 4.350 0.000 0.000 0.285 201 T C 0.159 174.939 174.700 0.134 0.000 1.021 201 T CA -0.570 61.486 62.100 -0.073 0.000 1.042 201 T CB 1.494 70.340 68.868 -0.036 0.000 1.037 201 T HN 0.808 nan 8.240 nan 0.000 0.481 202 G N 0.883 109.713 108.800 0.050 0.000 2.356 202 G HA2 0.404 4.364 3.960 0.000 0.000 0.273 202 G HA3 0.404 4.364 3.960 0.000 0.000 0.273 202 G C -0.086 174.828 174.900 0.025 0.000 1.213 202 G CA -0.377 44.636 45.100 -0.144 0.000 0.955 202 G HN 0.634 nan 8.290 nan 0.000 0.454 203 V N 5.358 125.486 119.914 0.356 0.000 2.125 203 V HA 0.093 4.213 4.120 0.000 0.000 0.263 203 V C 0.467 176.736 176.094 0.292 0.000 1.365 203 V CA -0.660 61.792 62.300 0.254 0.000 1.276 203 V CB -0.375 31.583 31.823 0.225 0.000 1.350 203 V HN 0.688 nan 8.190 nan 0.000 0.487 204 M N 3.162 122.886 119.600 0.206 0.000 2.255 204 M HA 0.064 4.544 4.480 0.000 0.000 0.356 204 M C 0.728 177.108 176.300 0.132 0.000 1.338 204 M CA 0.845 56.262 55.300 0.195 0.000 0.962 204 M CB -0.361 32.295 32.600 0.093 0.000 1.877 204 M HN 0.774 nan 8.290 nan 0.000 0.463 205 E N 0.000 120.270 120.200 0.116 0.000 2.725 205 E HA 0.000 4.350 4.350 0.000 0.000 0.291 205 E CA 0.000 56.440 56.400 0.066 0.000 0.976 205 E CB 0.000 29.724 29.700 0.041 0.000 0.812 205 E HN 0.000 nan 8.360 nan 0.000 0.440