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 1v0a_1_A DATA FIRST_RESID 3 DATA SEQUENCE SAVGEKXLDD FEGVLNWGSY SGEGAKVSTK IVSGKTGNGX EVSYTGTTDG DATA SEQUENCE YWGTVYSLPD GDWSKWLKIS FDIKSVXXXA NEIRFXIAEK SINGVGDGEH DATA SEQUENCE WVYSITPDSS WKTIEIPFSS FRRRLDYQPP GQDXSGTLDL DNIDSIHFXY DATA SEQUENCE ANNKSGKFVV DNIKLIGALE HHH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.467 174.600 -0.222 0.000 1.055 3 S CA 0.000 58.103 58.200 -0.161 0.000 1.107 3 S CB 0.000 63.146 63.200 -0.090 0.000 0.593 4 A N 1.504 124.079 122.820 -0.409 0.000 2.351 4 A HA 0.720 5.036 4.320 -0.006 0.000 0.257 4 A C 0.448 177.878 177.584 -0.257 0.000 1.087 4 A CA -0.380 51.402 52.037 -0.426 0.000 0.798 4 A CB 0.024 18.544 19.000 -0.800 0.000 1.033 4 A HN 1.496 nan 8.150 nan 0.000 0.488 5 V N 0.353 120.189 119.914 -0.130 0.000 2.743 5 V HA 0.854 4.970 4.120 -0.006 0.000 0.301 5 V C 0.821 176.950 176.094 0.058 0.000 1.057 5 V CA 0.344 62.623 62.300 -0.034 0.000 1.006 5 V CB 0.260 32.062 31.823 -0.035 0.000 1.024 5 V HN 2.716 nan 8.190 nan 0.000 0.473 6 G N 3.514 112.364 108.800 0.083 0.000 2.496 6 G HA2 -0.082 3.874 3.960 -0.006 0.000 0.243 6 G HA3 -0.082 3.874 3.960 -0.006 0.000 0.243 6 G C -0.299 174.729 174.900 0.212 0.000 1.176 6 G CA 0.466 45.634 45.100 0.113 0.000 0.940 6 G HN 1.860 nan 8.290 nan 0.000 0.573 7 E N -0.640 119.666 120.200 0.176 0.000 2.449 7 E HA 0.800 5.146 4.350 -0.006 0.000 0.278 7 E C -0.501 176.003 176.600 -0.160 0.000 0.992 7 E CA -1.001 55.390 56.400 -0.014 0.000 0.807 7 E CB 2.400 32.053 29.700 -0.078 0.000 1.350 7 E HN 0.748 nan 8.360 nan 0.000 0.462 11 D N 0.475 120.894 120.400 0.032 0.000 2.548 11 D HA 0.204 4.840 4.640 -0.006 0.000 0.214 11 D C -1.039 175.078 176.300 -0.304 0.000 1.345 11 D CA -0.027 53.840 54.000 -0.222 0.000 0.945 11 D CB 1.802 42.373 40.800 -0.382 0.000 1.499 11 D HN 0.224 nan 8.370 nan 0.000 0.579 12 D N 2.208 122.489 120.400 -0.198 0.000 2.369 12 D HA 0.071 4.707 4.640 -0.006 0.000 0.211 12 D C 0.815 177.179 176.300 0.107 0.000 1.077 12 D CA -0.261 53.725 54.000 -0.023 0.000 0.842 12 D CB -0.444 40.361 40.800 0.009 0.000 0.947 12 D HN 0.388 nan 8.370 nan 0.000 0.509 13 F N -0.017 119.966 119.950 0.054 0.000 2.953 13 F HA -0.224 4.300 4.527 -0.006 0.000 0.292 13 F C 1.068 176.879 175.800 0.019 0.000 0.747 13 F CA 0.825 58.846 58.000 0.035 0.000 1.222 13 F CB -1.519 37.484 39.000 0.006 0.000 1.457 13 F HN 0.071 nan 8.300 nan 0.000 0.383 14 E N -0.079 120.188 120.200 0.111 0.000 2.447 14 E HA 0.222 4.568 4.350 -0.006 0.000 0.195 14 E C 1.821 178.452 176.600 0.051 0.000 1.028 14 E CA 0.916 57.361 56.400 0.074 0.000 0.876 14 E CB -0.029 29.698 29.700 0.045 0.000 0.885 14 E HN 0.536 nan 8.360 nan 0.000 0.500 15 G N 1.488 110.311 108.800 0.037 0.000 3.075 15 G HA2 0.359 4.315 3.960 -0.006 0.000 0.156 15 G HA3 0.359 4.315 3.960 -0.006 0.000 0.156 15 G C 0.226 175.147 174.900 0.035 0.000 1.403 15 G CA 0.099 45.214 45.100 0.026 0.000 1.033 15 G HN 0.078 nan 8.290 nan 0.000 0.589 16 V N -1.302 118.624 119.914 0.021 0.000 3.096 16 V HA 0.513 4.629 4.120 -0.006 0.000 0.306 16 V C -0.045 176.071 176.094 0.035 0.000 1.088 16 V CA -0.765 61.551 62.300 0.026 0.000 1.129 16 V CB 0.856 32.688 31.823 0.016 0.000 1.014 16 V HN 0.334 nan 8.190 nan 0.000 0.486 17 L N 4.046 125.305 121.223 0.060 0.000 2.313 17 L HA 0.429 4.766 4.340 -0.006 0.000 0.282 17 L C 1.177 178.079 176.870 0.053 0.000 1.092 17 L CA 0.500 55.404 54.840 0.106 0.000 0.831 17 L CB 0.515 42.645 42.059 0.118 0.000 1.159 17 L HN 0.720 nan 8.230 nan 0.000 0.442 18 N N 1.659 120.377 118.700 0.030 0.000 2.273 18 N HA 0.041 4.777 4.740 -0.006 0.000 0.192 18 N C -0.687 174.688 175.510 -0.225 0.000 1.132 18 N CA 0.171 53.047 53.050 -0.290 0.000 0.887 18 N CB 0.373 38.243 38.487 -1.029 0.000 1.048 18 N HN 0.402 nan 8.380 nan 0.000 0.490 19 W N 1.420 122.715 121.300 -0.007 0.000 2.433 19 W HA 0.635 5.291 4.660 -0.007 0.000 0.315 19 W C 0.764 177.365 176.519 0.136 0.000 1.087 19 W CA -0.637 56.779 57.345 0.119 0.000 1.205 19 W CB 1.150 30.735 29.460 0.207 0.000 1.288 19 W HN -0.167 nan 8.180 nan 0.000 0.504 20 G N 1.047 110.057 108.800 0.349 0.000 2.471 20 G HA2 0.622 4.578 3.960 -0.006 0.000 0.332 20 G HA3 0.622 4.578 3.960 -0.006 0.000 0.332 20 G C -1.035 174.081 174.900 0.360 0.000 1.176 20 G CA -0.679 44.598 45.100 0.295 0.000 0.949 20 G HN 0.315 nan 8.290 nan 0.000 0.488 21 S N -0.771 115.103 115.700 0.289 0.000 2.532 21 S HA 0.757 5.224 4.470 -0.006 0.000 0.301 21 S C -1.322 173.466 174.600 0.314 0.000 1.083 21 S CA -0.399 57.949 58.200 0.248 0.000 1.025 21 S CB 1.263 64.548 63.200 0.142 0.000 1.056 21 S HN 0.696 nan 8.310 nan 0.000 0.494 22 Y N -0.782 119.667 120.300 0.249 0.000 2.544 22 Y HA 0.825 5.371 4.550 -0.006 0.000 0.342 22 Y C -0.578 175.439 175.900 0.195 0.000 1.062 22 Y CA -1.022 57.208 58.100 0.216 0.000 1.023 22 Y CB 0.965 39.579 38.460 0.256 0.000 1.308 22 Y HN 0.665 nan 8.280 nan 0.000 0.457 23 S N 1.072 116.882 115.700 0.184 0.000 2.615 23 S HA 1.000 5.466 4.470 -0.006 0.000 0.269 23 S C -0.743 173.549 174.600 -0.513 0.000 1.161 23 S CA -0.325 57.778 58.200 -0.161 0.000 0.817 23 S CB 1.542 64.689 63.200 -0.088 0.000 1.131 23 S HN 1.946 nan 8.310 nan 0.000 0.467 24 G N -0.404 107.776 108.800 -1.033 0.000 2.523 24 G HA2 0.557 4.514 3.960 -0.006 0.000 0.291 24 G HA3 0.557 4.514 3.960 -0.006 0.000 0.291 24 G C -1.030 173.550 174.900 -0.532 0.000 1.450 24 G CA -0.543 44.082 45.100 -0.792 0.000 0.790 24 G HN 0.892 nan 8.290 nan 0.000 0.496 25 E N -1.323 118.757 120.200 -0.200 0.000 2.476 25 E HA -0.250 4.096 4.350 -0.006 0.000 0.251 25 E C 1.379 177.930 176.600 -0.082 0.000 1.130 25 E CA 2.172 58.525 56.400 -0.080 0.000 0.736 25 E CB -1.544 28.156 29.700 0.001 0.000 1.298 25 E HN 2.459 nan 8.360 nan 0.000 0.400 26 G N -1.649 107.095 108.800 -0.093 0.000 2.279 26 G HA2 -0.240 3.716 3.960 -0.006 0.000 0.223 26 G HA3 -0.240 3.716 3.960 -0.006 0.000 0.223 26 G C 0.497 175.362 174.900 -0.059 0.000 1.015 26 G CA 0.301 45.366 45.100 -0.058 0.000 0.621 26 G HN 1.090 nan 8.290 nan 0.000 0.506 27 A N 0.274 123.043 122.820 -0.086 0.000 2.386 27 A HA 0.683 5.000 4.320 -0.006 0.000 0.248 27 A C 0.197 177.749 177.584 -0.054 0.000 1.082 27 A CA 0.538 52.556 52.037 -0.031 0.000 0.789 27 A CB 0.612 19.628 19.000 0.028 0.000 1.025 27 A HN 0.262 nan 8.150 nan 0.000 0.490 28 K N 0.069 120.446 120.400 -0.040 0.000 2.464 28 K HA 0.694 5.010 4.320 -0.006 0.000 0.253 28 K C -1.601 174.929 176.600 -0.117 0.000 0.933 28 K CA -0.607 55.639 56.287 -0.068 0.000 0.801 28 K CB 1.808 34.264 32.500 -0.075 0.000 1.271 28 K HN 0.611 nan 8.250 nan 0.000 0.430 29 V N 0.914 120.773 119.914 -0.092 0.000 2.888 29 V HA 0.756 4.873 4.120 -0.006 0.000 0.309 29 V C -1.501 174.536 176.094 -0.095 0.000 1.114 29 V CA -0.352 61.863 62.300 -0.142 0.000 0.940 29 V CB 2.174 33.958 31.823 -0.065 0.000 1.021 29 V HN 0.942 nan 8.190 nan 0.000 0.426 30 S N 2.977 118.596 115.700 -0.135 0.000 2.546 30 S HA 0.883 5.349 4.470 -0.006 0.000 0.274 30 S C -0.649 173.872 174.600 -0.132 0.000 1.121 30 S CA -0.153 57.987 58.200 -0.100 0.000 0.887 30 S CB 2.037 65.178 63.200 -0.099 0.000 1.094 30 S HN 1.447 nan 8.310 nan 0.000 0.474 31 T N -0.997 113.504 114.554 -0.089 0.000 2.907 31 T HA 0.858 5.205 4.350 -0.006 0.000 0.292 31 T C -1.080 173.561 174.700 -0.099 0.000 1.043 31 T CA -0.856 61.171 62.100 -0.121 0.000 1.003 31 T CB 1.592 70.420 68.868 -0.068 0.000 1.084 31 T HN 1.101 nan 8.240 nan 0.000 0.483 32 K N 1.235 121.551 120.400 -0.141 0.000 2.556 32 K HA 0.539 4.856 4.320 -0.006 0.000 0.274 32 K C -1.306 175.209 176.600 -0.141 0.000 0.966 32 K CA -1.197 55.025 56.287 -0.108 0.000 0.865 32 K CB 1.434 33.876 32.500 -0.096 0.000 1.444 32 K HN 0.399 nan 8.250 nan 0.000 0.433 33 I N 3.053 123.567 120.570 -0.093 0.000 2.396 33 I HA 0.158 4.325 4.170 -0.006 0.000 0.289 33 I C 0.654 176.719 176.117 -0.087 0.000 1.056 33 I CA -0.288 60.954 61.300 -0.097 0.000 1.365 33 I CB 0.535 38.521 38.000 -0.023 0.000 1.407 33 I HN 0.662 nan 8.210 nan 0.000 0.509 34 V N 3.158 123.008 119.914 -0.105 0.000 3.119 34 V HA 0.602 4.718 4.120 -0.006 0.000 0.309 34 V C 0.200 176.274 176.094 -0.032 0.000 1.304 34 V CA -0.928 61.333 62.300 -0.065 0.000 1.057 34 V CB 1.319 33.096 31.823 -0.077 0.000 1.150 34 V HN 0.597 nan 8.190 nan 0.000 0.474 35 S N 0.860 116.562 115.700 0.003 0.000 2.510 35 S HA 0.591 5.058 4.470 -0.006 0.000 0.279 35 S C 0.433 175.093 174.600 0.101 0.000 1.284 35 S CA 0.307 58.530 58.200 0.039 0.000 1.059 35 S CB 0.485 63.717 63.200 0.053 0.000 0.901 35 S HN 1.297 nan 8.310 nan 0.000 0.491 36 G N 1.822 110.656 108.800 0.058 0.000 2.736 36 G HA2 0.349 4.305 3.960 -0.006 0.000 0.229 36 G HA3 0.349 4.305 3.960 -0.006 0.000 0.229 36 G C 0.751 175.519 174.900 -0.221 0.000 1.380 36 G CA -0.490 44.636 45.100 0.044 0.000 1.040 36 G HN 0.581 nan 8.290 nan 0.000 0.568 37 K N -0.814 119.072 120.400 -0.856 0.000 2.002 37 K HA 0.004 4.320 4.320 -0.006 0.000 0.209 37 K C 0.973 177.289 176.600 -0.473 0.000 1.048 37 K CA 1.856 57.452 56.287 -1.151 0.000 0.930 37 K CB -0.423 31.374 32.500 -1.171 0.000 0.714 37 K HN 0.578 nan 8.250 nan 0.000 0.438 38 T N -2.391 111.988 114.554 -0.292 0.000 2.886 38 T HA 0.639 4.985 4.350 -0.006 0.000 0.292 38 T C 0.578 175.231 174.700 -0.080 0.000 1.012 38 T CA -0.656 61.357 62.100 -0.146 0.000 0.982 38 T CB 1.623 70.424 68.868 -0.113 0.000 1.018 38 T HN 0.474 nan 8.240 nan 0.000 0.451 39 G N 3.775 112.549 108.800 -0.043 0.000 2.622 39 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.307 39 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.307 39 G C -0.227 174.674 174.900 0.001 0.000 1.226 39 G CA 0.025 45.119 45.100 -0.010 0.000 0.997 39 G HN 0.990 nan 8.290 nan 0.000 0.551 40 N N 1.950 120.669 118.700 0.031 0.000 2.515 40 N HA 0.601 5.337 4.740 -0.006 0.000 0.279 40 N C 0.494 176.027 175.510 0.038 0.000 1.164 40 N CA 0.661 53.735 53.050 0.039 0.000 0.982 40 N CB 1.261 39.793 38.487 0.075 0.000 1.170 40 N HN 1.160 nan 8.380 nan 0.000 0.474 44 V N 2.900 122.369 119.914 -0.742 0.000 2.378 44 V HA 0.462 4.578 4.120 -0.006 0.000 0.288 44 V C -0.400 175.302 176.094 -0.653 0.000 1.016 44 V CA -0.562 61.280 62.300 -0.764 0.000 0.840 44 V CB 1.619 32.776 31.823 -1.110 0.000 0.994 44 V HN 0.584 nan 8.190 nan 0.000 0.431 45 S N 5.191 120.635 115.700 -0.426 0.000 2.456 45 S HA 0.762 5.228 4.470 -0.006 0.000 0.316 45 S C -0.929 173.439 174.600 -0.385 0.000 1.089 45 S CA -0.554 57.416 58.200 -0.384 0.000 1.101 45 S CB 0.869 63.889 63.200 -0.300 0.000 0.995 45 S HN 0.739 nan 8.310 nan 0.000 0.468 46 Y N -0.435 119.529 120.300 -0.560 0.000 2.512 46 Y HA 0.820 5.367 4.550 -0.006 0.000 0.348 46 Y C -0.478 175.150 175.900 -0.453 0.000 0.990 46 Y CA -1.158 56.488 58.100 -0.756 0.000 1.033 46 Y CB 1.033 38.471 38.460 -1.703 0.000 1.259 46 Y HN 0.486 nan 8.280 nan 0.000 0.461 47 T N 0.282 114.698 114.554 -0.230 0.000 2.840 47 T HA 0.749 5.096 4.350 -0.006 0.000 0.287 47 T C -0.019 174.719 174.700 0.063 0.000 0.991 47 T CA -0.428 61.615 62.100 -0.096 0.000 0.964 47 T CB 1.012 69.818 68.868 -0.104 0.000 0.954 47 T HN 1.227 nan 8.240 nan 0.000 0.438 48 G N 1.977 110.895 108.800 0.197 0.000 2.437 48 G HA2 0.679 4.635 3.960 -0.006 0.000 0.319 48 G HA3 0.679 4.635 3.960 -0.006 0.000 0.319 48 G C -0.177 174.812 174.900 0.148 0.000 1.158 48 G CA -0.658 44.609 45.100 0.278 0.000 0.899 48 G HN 1.084 nan 8.290 nan 0.000 0.502 49 T N -2.622 112.002 114.554 0.116 0.000 2.907 49 T HA 0.465 4.812 4.350 -0.006 0.000 0.290 49 T C 1.274 176.021 174.700 0.078 0.000 1.066 49 T CA -0.140 62.003 62.100 0.071 0.000 1.012 49 T CB 1.381 70.267 68.868 0.030 0.000 1.184 49 T HN 0.219 nan 8.240 nan 0.000 0.522 50 T N 0.804 115.397 114.554 0.066 0.000 2.665 50 T HA -0.101 4.245 4.350 -0.006 0.000 0.268 50 T C 0.963 175.707 174.700 0.074 0.000 1.035 50 T CA 1.767 63.910 62.100 0.072 0.000 1.151 50 T CB -0.435 68.466 68.868 0.056 0.000 0.862 50 T HN 0.669 nan 8.240 nan 0.000 0.438 51 D N 0.257 120.688 120.400 0.051 0.000 2.379 51 D HA 0.203 4.839 4.640 -0.006 0.000 0.208 51 D C 1.033 177.343 176.300 0.018 0.000 1.065 51 D CA 0.021 54.052 54.000 0.050 0.000 0.848 51 D CB -0.044 40.784 40.800 0.047 0.000 0.949 51 D HN 0.352 nan 8.370 nan 0.000 0.509 52 G N 0.579 109.362 108.800 -0.028 0.000 2.527 52 G HA2 0.324 4.280 3.960 -0.006 0.000 0.248 52 G HA3 0.324 4.280 3.960 -0.006 0.000 0.248 52 G C -0.627 174.071 174.900 -0.336 0.000 1.231 52 G CA -0.227 44.797 45.100 -0.127 0.000 0.838 52 G HN 0.104 nan 8.290 nan 0.000 0.570 53 Y N -0.477 119.545 120.300 -0.465 0.000 2.499 53 Y HA 0.808 5.355 4.550 -0.004 0.000 0.347 53 Y C -0.615 175.106 175.900 -0.299 0.000 0.987 53 Y CA -2.365 55.182 58.100 -0.922 0.000 1.044 53 Y CB 1.504 39.536 38.460 -0.713 0.000 1.245 53 Y HN 0.737 nan 8.280 nan 0.000 0.461 54 W N 1.690 122.875 121.300 -0.192 0.000 3.118 54 W HA 0.863 5.520 4.660 -0.005 0.000 0.328 54 W C -1.445 174.972 176.519 -0.170 0.000 1.239 54 W CA -1.513 55.741 57.345 -0.150 0.000 1.176 54 W CB 1.576 30.963 29.460 -0.120 0.000 1.433 54 W HN 1.117 nan 8.180 nan 0.000 0.562 55 G N 0.329 108.952 108.800 -0.294 0.000 2.547 55 G HA2 0.463 4.419 3.960 -0.006 0.000 0.291 55 G HA3 0.463 4.419 3.960 -0.006 0.000 0.291 55 G C -2.057 172.709 174.900 -0.223 0.000 1.471 55 G CA -0.594 44.276 45.100 -0.383 0.000 0.798 55 G HN 0.586 nan 8.290 nan 0.000 0.504 56 T N -1.067 113.690 114.554 0.339 0.000 2.841 56 T HA 0.672 5.018 4.350 -0.006 0.000 0.283 56 T C -1.167 174.020 174.700 0.811 0.000 1.000 56 T CA -0.560 61.859 62.100 0.530 0.000 0.977 56 T CB 1.515 70.675 68.868 0.487 0.000 0.979 56 T HN 1.416 nan 8.240 nan 0.000 0.446 57 V N 6.655 126.991 119.914 0.702 0.000 2.709 57 V HA 0.606 4.722 4.120 -0.006 0.000 0.308 57 V C -1.766 174.261 176.094 -0.112 0.000 1.062 57 V CA -0.930 61.511 62.300 0.235 0.000 0.901 57 V CB 1.911 33.855 31.823 0.200 0.000 1.003 57 V HN 0.963 nan 8.190 nan 0.000 0.425 58 Y N 5.097 124.853 120.300 -0.906 0.000 2.356 58 Y HA 0.559 5.105 4.550 -0.006 0.000 0.334 58 Y C 0.235 175.801 175.900 -0.556 0.000 0.958 58 Y CA -0.712 56.794 58.100 -0.990 0.000 1.196 58 Y CB 1.502 38.955 38.460 -1.679 0.000 1.137 58 Y HN 0.685 nan 8.280 nan 0.000 0.485 59 S N 7.025 122.602 115.700 -0.206 0.000 2.499 59 S HA 0.363 4.829 4.470 -0.006 0.000 0.275 59 S C -0.471 173.864 174.600 -0.441 0.000 1.257 59 S CA -0.589 57.437 58.200 -0.290 0.000 1.050 59 S CB 0.578 63.701 63.200 -0.127 0.000 0.937 59 S HN 0.589 nan 8.310 nan 0.000 0.490 60 L N 5.518 126.437 121.223 -0.506 0.000 2.292 60 L HA 0.349 4.685 4.340 -0.006 0.000 0.284 60 L C -0.939 175.768 176.870 -0.272 0.000 1.065 60 L CA -1.517 53.017 54.840 -0.512 0.000 0.806 60 L CB 0.439 42.191 42.059 -0.512 0.000 1.175 60 L HN 0.445 nan 8.230 nan 0.000 0.431 61 P HA -0.085 nan 4.420 nan 0.000 0.219 61 P C -0.159 177.096 177.300 -0.075 0.000 1.150 61 P CA 0.873 63.923 63.100 -0.083 0.000 0.814 61 P CB 0.217 31.904 31.700 -0.022 0.000 0.787 62 D N -0.759 119.600 120.400 -0.069 0.000 2.481 62 D HA 0.422 5.059 4.640 -0.006 0.000 0.246 62 D C 0.968 177.199 176.300 -0.115 0.000 1.109 62 D CA -0.728 53.249 54.000 -0.037 0.000 0.845 62 D CB 0.886 41.719 40.800 0.054 0.000 1.160 62 D HN -0.080 nan 8.370 nan 0.000 0.534 63 G N 2.725 111.418 108.800 -0.178 0.000 3.088 63 G HA2 0.008 3.965 3.960 -0.006 0.000 0.217 63 G HA3 0.008 3.965 3.960 -0.006 0.000 0.217 63 G C 0.288 175.011 174.900 -0.295 0.000 1.159 63 G CA -0.288 44.602 45.100 -0.351 0.000 0.760 63 G HN 0.465 nan 8.290 nan 0.000 0.550 64 D N 0.178 120.543 120.400 -0.060 0.000 2.441 64 D HA 0.163 4.799 4.640 -0.006 0.000 0.221 64 D C -0.159 176.349 176.300 0.346 0.000 1.156 64 D CA -0.860 53.178 54.000 0.064 0.000 0.896 64 D CB 0.283 41.121 40.800 0.063 0.000 1.028 64 D HN 0.124 nan 8.370 nan 0.000 0.509 65 W N 2.046 123.357 121.300 0.020 0.000 3.102 65 W HA 0.098 4.754 4.660 -0.006 0.000 0.401 65 W C 1.901 178.474 176.519 0.089 0.000 1.070 65 W CA -0.418 57.021 57.345 0.156 0.000 1.921 65 W CB -0.799 28.645 29.460 -0.028 0.000 1.118 65 W HN 0.405 nan 8.180 nan 0.000 0.647 66 S N -0.431 115.376 115.700 0.179 0.000 2.469 66 S HA -0.135 4.331 4.470 -0.006 0.000 0.238 66 S C 1.520 176.117 174.600 -0.005 0.000 0.998 66 S CA 0.933 59.166 58.200 0.055 0.000 0.957 66 S CB -0.012 63.191 63.200 0.005 0.000 0.764 66 S HN 0.054 nan 8.310 nan 0.000 0.514 67 K N -0.103 120.228 120.400 -0.115 0.000 2.404 67 K HA 0.180 4.496 4.320 -0.006 0.000 0.194 67 K C -0.494 175.791 176.600 -0.526 0.000 1.023 67 K CA 0.033 56.088 56.287 -0.387 0.000 1.094 67 K CB 0.100 32.246 32.500 -0.591 0.000 0.841 67 K HN 0.544 nan 8.250 nan 0.000 0.523 68 W N -0.048 121.319 121.300 0.112 0.000 2.578 68 W HA 0.348 5.004 4.660 -0.006 0.000 0.353 68 W C 1.223 177.917 176.519 0.292 0.000 1.088 68 W CA -0.825 56.608 57.345 0.147 0.000 1.235 68 W CB 0.782 30.305 29.460 0.105 0.000 1.362 68 W HN -0.263 nan 8.180 nan 0.000 0.592 69 L N 0.532 121.988 121.223 0.388 0.000 2.653 69 L HA 0.292 4.628 4.340 -0.006 0.000 0.230 69 L C -0.122 176.567 176.870 -0.301 0.000 1.055 69 L CA 0.490 55.432 54.840 0.170 0.000 0.880 69 L CB 0.070 42.177 42.059 0.080 0.000 1.195 69 L HN 0.262 nan 8.230 nan 0.000 0.492 70 K N -0.153 119.925 120.400 -0.536 0.000 2.480 70 K HA 0.582 4.899 4.320 -0.006 0.000 0.258 70 K C -1.375 174.736 176.600 -0.815 0.000 0.990 70 K CA -0.449 55.359 56.287 -0.799 0.000 0.857 70 K CB 3.022 35.298 32.500 -0.372 0.000 1.384 70 K HN -0.154 nan 8.250 nan 0.000 0.446 71 I N 0.305 120.509 120.570 -0.610 0.000 2.433 71 I HA 0.477 4.643 4.170 -0.006 0.000 0.292 71 I C -1.177 174.799 176.117 -0.235 0.000 1.001 71 I CA -0.038 61.104 61.300 -0.263 0.000 1.119 71 I CB 1.725 39.773 38.000 0.080 0.000 1.289 71 I HN 0.582 nan 8.210 nan 0.000 0.438 72 S N 6.710 122.311 115.700 -0.165 0.000 2.526 72 S HA 0.859 5.325 4.470 -0.006 0.000 0.293 72 S C -1.143 173.461 174.600 0.006 0.000 1.092 72 S CA -0.445 57.628 58.200 -0.211 0.000 0.980 72 S CB 1.000 64.090 63.200 -0.184 0.000 1.048 72 S HN 0.484 nan 8.310 nan 0.000 0.483 73 F N 0.384 120.332 119.950 -0.004 0.000 2.654 73 F HA 0.610 5.134 4.527 -0.006 0.000 0.308 73 F C -1.081 174.805 175.800 0.142 0.000 1.108 73 F CA -1.098 56.976 58.000 0.123 0.000 0.957 73 F CB 0.681 39.849 39.000 0.281 0.000 1.309 73 F HN 0.282 nan 8.300 nan 0.000 0.446 74 D N 2.476 123.122 120.400 0.409 0.000 2.210 74 D HA 0.585 5.221 4.640 -0.006 0.000 0.249 74 D C -0.838 175.882 176.300 0.699 0.000 1.078 74 D CA 0.157 54.407 54.000 0.416 0.000 0.875 74 D CB 2.656 43.567 40.800 0.186 0.000 1.175 74 D HN 0.725 nan 8.370 nan 0.000 0.440 75 I N 1.066 122.027 120.570 0.653 0.000 2.802 75 I HA 0.354 4.520 4.170 -0.006 0.000 0.298 75 I C -1.438 174.688 176.117 0.014 0.000 1.176 75 I CA -0.627 60.918 61.300 0.408 0.000 1.025 75 I CB 2.243 40.481 38.000 0.396 0.000 1.243 75 I HN 0.107 nan 8.210 nan 0.000 0.424 76 K N 4.126 124.310 120.400 -0.361 0.000 2.543 76 K HA 0.385 4.701 4.320 -0.006 0.000 0.255 76 K C -1.405 175.015 176.600 -0.300 0.000 0.934 76 K CA -0.460 55.481 56.287 -0.576 0.000 0.810 76 K CB 2.119 33.730 32.500 -1.482 0.000 1.315 76 K HN 0.586 nan 8.250 nan 0.000 0.433 77 S N 1.841 117.433 115.700 -0.180 0.000 2.603 77 S HA 0.451 4.918 4.470 -0.006 0.000 0.268 77 S C -0.214 174.307 174.600 -0.133 0.000 1.317 77 S CA -0.497 57.661 58.200 -0.071 0.000 1.012 77 S CB 0.767 63.948 63.200 -0.032 0.000 0.926 77 S HN 0.342 nan 8.310 nan 0.000 0.539 83 N N 1.279 120.055 118.700 0.126 0.000 2.284 83 N HA 0.408 5.144 4.740 -0.006 0.000 0.300 83 N C -0.543 175.075 175.510 0.180 0.000 1.047 83 N CA -0.377 52.779 53.050 0.177 0.000 0.821 83 N CB 1.860 40.510 38.487 0.273 0.000 1.337 83 N HN 0.718 nan 8.380 nan 0.000 0.482 84 E N 2.635 122.915 120.200 0.133 0.000 2.384 84 E HA 0.242 4.588 4.350 -0.006 0.000 0.266 84 E C -0.205 176.448 176.600 0.088 0.000 1.012 84 E CA -0.146 56.304 56.400 0.084 0.000 0.901 84 E CB 0.422 30.149 29.700 0.046 0.000 0.967 84 E HN 0.601 nan 8.360 nan 0.000 0.435 85 I N 0.361 120.951 120.570 0.034 0.000 3.294 85 I HA 0.619 4.786 4.170 -0.006 0.000 0.311 85 I C -0.720 175.387 176.117 -0.017 0.000 1.111 85 I CA -1.348 59.943 61.300 -0.015 0.000 0.976 85 I CB 1.977 39.953 38.000 -0.040 0.000 1.260 85 I HN 0.276 nan 8.210 nan 0.000 0.474 86 R N 1.035 121.507 120.500 -0.048 0.000 2.621 86 R HA 0.524 4.860 4.340 -0.006 0.000 0.292 86 R C -1.432 174.945 176.300 0.129 0.000 0.969 86 R CA -0.592 55.523 56.100 0.024 0.000 0.887 86 R CB 2.385 32.628 30.300 -0.095 0.000 1.180 86 R HN 0.571 nan 8.270 nan 0.000 0.450 90 A N 5.315 128.106 122.820 -0.049 0.000 2.304 90 A HA 0.743 5.059 4.320 -0.006 0.000 0.323 90 A C -0.271 177.295 177.584 -0.031 0.000 1.195 90 A CA -0.430 51.626 52.037 0.033 0.000 0.826 90 A CB 0.887 19.907 19.000 0.032 0.000 1.184 90 A HN 0.734 nan 8.150 nan 0.000 0.496 91 E N 1.180 121.406 120.200 0.042 0.000 2.376 91 E HA 0.181 4.528 4.350 -0.006 0.000 0.254 91 E C -0.267 176.303 176.600 -0.049 0.000 1.213 91 E CA -0.320 56.055 56.400 -0.042 0.000 0.945 91 E CB 0.626 30.335 29.700 0.016 0.000 1.057 91 E HN 0.561 nan 8.360 nan 0.000 0.479 92 K N 0.742 121.091 120.400 -0.085 0.000 2.237 92 K HA 0.110 4.427 4.320 -0.006 0.000 0.270 92 K C 0.057 176.630 176.600 -0.045 0.000 1.015 92 K CA -0.229 56.013 56.287 -0.074 0.000 0.949 92 K CB 1.201 33.646 32.500 -0.093 0.000 0.976 92 K HN 0.288 nan 8.250 nan 0.000 0.472 93 S N 1.564 117.240 115.700 -0.040 0.000 2.572 93 S HA 0.018 4.484 4.470 -0.006 0.000 0.279 93 S C 1.413 175.990 174.600 -0.039 0.000 1.341 93 S CA -0.554 57.624 58.200 -0.038 0.000 1.043 93 S CB 0.209 63.387 63.200 -0.037 0.000 0.887 93 S HN 0.535 nan 8.310 nan 0.000 0.516 94 I N 1.968 122.515 120.570 -0.038 0.000 2.830 94 I HA 0.096 4.262 4.170 -0.006 0.000 0.263 94 I C 1.113 177.210 176.117 -0.033 0.000 1.230 94 I CA 1.022 62.301 61.300 -0.034 0.000 1.480 94 I CB -0.408 37.572 38.000 -0.033 0.000 1.095 94 I HN 0.392 nan 8.210 nan 0.000 0.455 95 N N 1.002 119.681 118.700 -0.034 0.000 2.322 95 N HA 0.232 4.969 4.740 -0.006 0.000 0.194 95 N C 1.390 176.883 175.510 -0.029 0.000 1.126 95 N CA 0.949 53.981 53.050 -0.030 0.000 0.845 95 N CB 1.003 39.471 38.487 -0.030 0.000 0.976 95 N HN 0.618 nan 8.380 nan 0.000 0.475 96 G N -1.022 107.759 108.800 -0.032 0.000 2.358 96 G HA2 -0.274 3.682 3.960 -0.006 0.000 0.224 96 G HA3 -0.274 3.682 3.960 -0.006 0.000 0.224 96 G C -0.168 174.712 174.900 -0.034 0.000 1.073 96 G CA 0.263 45.344 45.100 -0.032 0.000 0.635 96 G HN 0.176 nan 8.290 nan 0.000 0.509 97 V N 1.093 120.989 119.914 -0.030 0.000 2.540 97 V HA 0.841 4.958 4.120 -0.006 0.000 0.302 97 V C 0.800 176.878 176.094 -0.027 0.000 1.035 97 V CA 0.440 62.724 62.300 -0.028 0.000 0.873 97 V CB 0.789 32.599 31.823 -0.021 0.000 0.992 97 V HN 2.279 nan 8.190 nan 0.000 0.428 98 G N 3.908 112.693 108.800 -0.026 0.000 2.498 98 G HA2 0.012 3.969 3.960 -0.006 0.000 0.651 98 G HA3 0.012 3.969 3.960 -0.006 0.000 0.651 98 G C -1.207 173.683 174.900 -0.017 0.000 1.284 98 G CA -0.289 44.799 45.100 -0.020 0.000 0.950 98 G HN 0.942 nan 8.290 nan 0.000 0.511 99 D N 0.425 120.828 120.400 0.005 0.000 2.253 99 D HA 0.635 5.271 4.640 -0.006 0.000 0.249 99 D C 0.897 177.206 176.300 0.016 0.000 1.049 99 D CA 0.425 54.449 54.000 0.040 0.000 0.929 99 D CB 1.288 42.174 40.800 0.143 0.000 1.176 99 D HN 0.996 nan 8.370 nan 0.000 0.437 100 G N -0.086 108.734 108.800 0.033 0.000 3.008 100 G HA2 0.259 4.215 3.960 -0.006 0.000 0.181 100 G HA3 0.259 4.215 3.960 -0.006 0.000 0.181 100 G C -0.517 174.412 174.900 0.049 0.000 1.309 100 G CA -0.806 44.297 45.100 0.005 0.000 1.009 100 G HN 0.590 nan 8.290 nan 0.000 0.584 101 E N 0.137 120.373 120.200 0.059 0.000 2.652 101 E HA -0.036 4.311 4.350 -0.006 0.000 0.255 101 E C -0.348 176.399 176.600 0.244 0.000 0.952 101 E CA 0.361 56.810 56.400 0.081 0.000 0.947 101 E CB -0.060 29.765 29.700 0.208 0.000 0.912 101 E HN 0.410 nan 8.360 nan 0.000 0.489 102 H N 3.495 122.516 119.070 -0.082 0.000 2.502 102 H HA 0.166 4.719 4.556 -0.006 0.000 0.327 102 H C -0.926 174.291 175.328 -0.185 0.000 1.099 102 H CA -0.753 55.270 56.048 -0.042 0.000 1.323 102 H CB 0.724 30.451 29.762 -0.059 0.000 1.450 102 H HN 0.434 nan 8.280 nan 0.000 0.502 103 W N 3.393 124.775 121.300 0.137 0.000 2.683 103 W HA 0.389 5.046 4.660 -0.006 0.000 0.329 103 W C -0.873 175.857 176.519 0.352 0.000 1.037 103 W CA -0.637 56.829 57.345 0.203 0.000 1.232 103 W CB 1.511 31.050 29.460 0.133 0.000 1.390 103 W HN 0.325 nan 8.180 nan 0.000 0.465 104 V N 0.783 121.052 119.914 0.591 0.000 2.960 104 V HA 0.693 4.809 4.120 -0.006 0.000 0.315 104 V C -1.936 174.453 176.094 0.492 0.000 1.087 104 V CA -1.346 61.245 62.300 0.486 0.000 0.982 104 V CB 2.206 34.129 31.823 0.167 0.000 1.039 104 V HN 0.510 nan 8.190 nan 0.000 0.437 105 Y N 0.915 121.329 120.300 0.191 0.000 2.362 105 Y HA 0.641 5.187 4.550 -0.006 0.000 0.326 105 Y C 0.038 175.972 175.900 0.056 0.000 1.083 105 Y CA -0.236 57.843 58.100 -0.036 0.000 1.073 105 Y CB 2.261 40.464 38.460 -0.428 0.000 1.211 105 Y HN 0.881 nan 8.280 nan 0.000 0.433 106 S N 6.499 122.039 115.700 -0.266 0.000 2.545 106 S HA 0.680 5.146 4.470 -0.006 0.000 0.275 106 S C -0.649 173.931 174.600 -0.032 0.000 1.299 106 S CA -0.372 57.757 58.200 -0.118 0.000 1.048 106 S CB 0.085 63.185 63.200 -0.168 0.000 0.938 106 S HN 0.532 nan 8.310 nan 0.000 0.496 107 I N -0.383 120.243 120.570 0.094 0.000 2.769 107 I HA 0.607 4.773 4.170 -0.006 0.000 0.298 107 I C -0.710 175.457 176.117 0.084 0.000 1.128 107 I CA -0.711 60.677 61.300 0.146 0.000 1.031 107 I CB 2.444 40.630 38.000 0.309 0.000 1.235 107 I HN 0.269 nan 8.210 nan 0.000 0.423 108 T N 4.501 119.098 114.554 0.071 0.000 2.842 108 T HA 0.476 4.823 4.350 -0.006 0.000 0.308 108 T C -2.554 172.173 174.700 0.045 0.000 1.041 108 T CA -1.068 61.062 62.100 0.049 0.000 0.964 108 T CB 0.935 69.827 68.868 0.041 0.000 0.972 108 T HN 0.439 nan 8.240 nan 0.000 0.460 109 P HA 0.167 nan 4.420 nan 0.000 0.267 109 P C -0.233 177.070 177.300 0.005 0.000 1.205 109 P CA -0.291 62.816 63.100 0.011 0.000 0.765 109 P CB 0.600 32.292 31.700 -0.012 0.000 0.828 110 D N 0.394 120.785 120.400 -0.015 0.000 2.494 110 D HA 0.086 4.722 4.640 -0.006 0.000 0.259 110 D C 0.873 177.130 176.300 -0.072 0.000 1.109 110 D CA -0.509 53.476 54.000 -0.025 0.000 1.040 110 D CB 0.845 41.640 40.800 -0.007 0.000 1.175 110 D HN 0.262 nan 8.370 nan 0.000 0.584 111 S N -0.382 115.282 115.700 -0.061 0.000 2.419 111 S HA -0.043 4.424 4.470 -0.006 0.000 0.233 111 S C 0.856 175.383 174.600 -0.122 0.000 1.016 111 S CA 0.330 58.479 58.200 -0.086 0.000 0.974 111 S CB -0.308 62.861 63.200 -0.051 0.000 0.786 111 S HN 0.413 nan 8.310 nan 0.000 0.492 112 S N 0.267 115.915 115.700 -0.087 0.000 2.578 112 S HA 0.485 4.951 4.470 -0.006 0.000 0.301 112 S C -0.893 173.678 174.600 -0.047 0.000 1.091 112 S CA -0.936 57.230 58.200 -0.057 0.000 1.032 112 S CB 0.467 63.681 63.200 0.023 0.000 1.064 112 S HN 0.532 nan 8.310 nan 0.000 0.508 113 W N 3.054 124.368 121.300 0.023 0.000 2.322 113 W HA 0.249 4.905 4.660 -0.006 0.000 0.328 113 W C 0.770 177.303 176.519 0.023 0.000 1.395 113 W CA 0.064 57.426 57.345 0.029 0.000 1.267 113 W CB 0.300 29.774 29.460 0.024 0.000 1.259 113 W HN 0.510 nan 8.180 nan 0.000 0.560 114 K N 1.463 122.049 120.400 0.310 0.000 2.464 114 K HA 0.592 4.908 4.320 -0.006 0.000 0.253 114 K C -0.885 175.805 176.600 0.150 0.000 0.933 114 K CA -0.952 55.439 56.287 0.174 0.000 0.801 114 K CB 1.597 34.153 32.500 0.094 0.000 1.271 114 K HN 0.112 nan 8.250 nan 0.000 0.430 115 T N 3.544 118.130 114.554 0.054 0.000 2.749 115 T HA 0.347 4.693 4.350 -0.006 0.000 0.295 115 T C 0.011 174.622 174.700 -0.148 0.000 0.936 115 T CA -0.411 61.668 62.100 -0.034 0.000 1.060 115 T CB 0.019 68.859 68.868 -0.047 0.000 0.904 115 T HN 0.426 nan 8.240 nan 0.000 0.500 116 I N 3.217 123.579 120.570 -0.347 0.000 2.354 116 I HA 0.306 4.472 4.170 -0.006 0.000 0.286 116 I C 0.395 176.129 176.117 -0.638 0.000 1.007 116 I CA -0.507 60.487 61.300 -0.511 0.000 1.167 116 I CB 1.292 38.893 38.000 -0.665 0.000 1.320 116 I HN 0.580 nan 8.210 nan 0.000 0.458 117 E N 7.954 127.907 120.200 -0.412 0.000 2.114 117 E HA 0.495 4.841 4.350 -0.006 0.000 0.266 117 E C -1.190 175.178 176.600 -0.385 0.000 0.896 117 E CA -0.641 55.537 56.400 -0.370 0.000 0.750 117 E CB 1.136 30.687 29.700 -0.248 0.000 1.121 117 E HN 0.512 nan 8.360 nan 0.000 0.413 118 I N 6.532 126.842 120.570 -0.434 0.000 2.355 118 I HA 0.321 4.487 4.170 -0.006 0.000 0.288 118 I C -2.248 173.675 176.117 -0.324 0.000 0.999 118 I CA -2.557 58.443 61.300 -0.500 0.000 1.163 118 I CB 1.467 39.014 38.000 -0.755 0.000 1.316 118 I HN 0.352 nan 8.210 nan 0.000 0.454 119 P HA 0.064 nan 4.420 nan 0.000 0.268 119 P C 0.328 177.658 177.300 0.050 0.000 1.205 119 P CA -0.079 62.916 63.100 -0.175 0.000 0.771 119 P CB 0.354 32.003 31.700 -0.084 0.000 0.858 120 F N 0.771 120.860 119.950 0.232 0.000 2.269 120 F HA -0.165 4.359 4.527 -0.006 0.000 0.301 120 F C 2.351 178.297 175.800 0.244 0.000 1.082 120 F CA 1.808 59.982 58.000 0.289 0.000 1.360 120 F CB -1.580 37.483 39.000 0.104 0.000 1.041 120 F HN 0.277 nan 8.300 nan 0.000 0.512 121 S N -2.144 113.735 115.700 0.298 0.000 2.515 121 S HA -0.080 4.387 4.470 -0.006 0.000 0.231 121 S C 1.886 176.617 174.600 0.218 0.000 0.987 121 S CA 1.068 59.387 58.200 0.198 0.000 0.936 121 S CB -0.501 62.775 63.200 0.126 0.000 0.766 121 S HN 0.200 nan 8.310 nan 0.000 0.528 122 S N 0.452 116.283 115.700 0.219 0.000 2.524 122 S HA 0.392 4.858 4.470 -0.006 0.000 0.216 122 S C 0.022 174.797 174.600 0.292 0.000 0.987 122 S CA -0.396 57.905 58.200 0.167 0.000 0.909 122 S CB -0.238 62.928 63.200 -0.056 0.000 0.781 122 S HN 0.513 nan 8.310 nan 0.000 0.521 123 F N 2.482 122.639 119.950 0.346 0.000 2.471 123 F HA 0.332 4.855 4.527 -0.006 0.000 0.353 123 F C 0.851 177.019 175.800 0.614 0.000 1.113 123 F CA -0.170 58.140 58.000 0.516 0.000 1.262 123 F CB 0.513 39.821 39.000 0.514 0.000 1.146 123 F HN -0.169 nan 8.300 nan 0.000 0.578 124 R N 1.383 122.298 120.500 0.692 0.000 2.589 124 R HA 0.411 4.748 4.340 -0.006 0.000 0.293 124 R C -0.575 175.803 176.300 0.129 0.000 0.963 124 R CA -1.032 55.322 56.100 0.423 0.000 0.905 124 R CB 1.194 31.606 30.300 0.186 0.000 1.144 124 R HN 0.495 nan 8.270 nan 0.000 0.459 125 R N 2.094 122.341 120.500 -0.422 0.000 2.421 125 R HA 0.054 4.390 4.340 -0.006 0.000 0.305 125 R C -0.171 175.864 176.300 -0.442 0.000 1.039 125 R CA -0.073 55.416 56.100 -1.018 0.000 1.003 125 R CB 0.469 30.144 30.300 -1.042 0.000 0.959 125 R HN 0.474 nan 8.270 nan 0.000 0.427 126 R N 4.193 124.468 120.500 -0.375 0.000 2.570 126 R HA -0.003 4.333 4.340 -0.006 0.000 0.277 126 R C 0.433 176.629 176.300 -0.173 0.000 1.039 126 R CA 0.252 56.250 56.100 -0.170 0.000 1.065 126 R CB 0.492 30.760 30.300 -0.053 0.000 0.964 126 R HN 0.717 nan 8.270 nan 0.000 0.428 127 L N 2.802 123.959 121.223 -0.111 0.000 2.717 127 L HA 0.037 4.374 4.340 -0.006 0.000 0.239 127 L C 1.575 178.412 176.870 -0.055 0.000 1.086 127 L CA 0.021 54.803 54.840 -0.097 0.000 0.897 127 L CB 0.091 42.100 42.059 -0.082 0.000 1.214 127 L HN 0.761 nan 8.230 nan 0.000 0.508 128 D N 0.031 120.418 120.400 -0.022 0.000 2.224 128 D HA -0.185 4.451 4.640 -0.006 0.000 0.205 128 D C 0.260 176.624 176.300 0.108 0.000 0.965 128 D CA 0.901 54.918 54.000 0.030 0.000 0.852 128 D CB 0.307 41.122 40.800 0.025 0.000 0.947 128 D HN 0.236 nan 8.370 nan 0.000 0.494 129 Y N -0.137 120.116 120.300 -0.079 0.000 2.480 129 Y HA 0.356 4.903 4.550 -0.005 0.000 0.329 129 Y C -1.760 174.026 175.900 -0.190 0.000 1.127 129 Y CA -0.886 57.150 58.100 -0.106 0.000 1.037 129 Y CB 1.460 39.880 38.460 -0.067 0.000 1.320 129 Y HN -0.254 nan 8.280 nan 0.000 0.446 130 Q N 6.678 125.912 119.800 -0.944 0.000 2.331 130 Q HA 0.429 4.765 4.340 -0.006 0.000 0.272 130 Q C -2.800 172.459 176.000 -1.235 0.000 1.062 130 Q CA -2.007 53.229 55.803 -0.944 0.000 0.806 130 Q CB 2.920 31.349 28.738 -0.515 0.000 1.312 130 Q HN 0.489 nan 8.270 nan 0.000 0.431 131 P HA 0.166 nan 4.420 nan 0.000 0.274 131 P C -1.956 175.128 177.300 -0.360 0.000 1.237 131 P CA -1.037 61.719 63.100 -0.574 0.000 0.793 131 P CB 0.572 32.087 31.700 -0.309 0.000 0.977 132 P HA -0.102 nan 4.420 nan 0.000 0.221 132 P C 1.290 178.515 177.300 -0.125 0.000 1.145 132 P CA 1.487 64.494 63.100 -0.155 0.000 0.795 132 P CB -0.466 31.175 31.700 -0.098 0.000 0.775 133 G N -0.065 108.666 108.800 -0.116 0.000 3.233 133 G HA2 0.025 3.981 3.960 -0.006 0.000 0.227 133 G HA3 0.025 3.981 3.960 -0.006 0.000 0.227 133 G C 0.533 175.382 174.900 -0.085 0.000 1.175 133 G CA -0.248 44.802 45.100 -0.084 0.000 0.781 133 G HN 0.436 nan 8.290 nan 0.000 0.542 134 Q N 1.041 120.768 119.800 -0.122 0.000 2.392 134 Q HA 0.342 4.679 4.340 -0.006 0.000 0.262 134 Q C -0.262 175.700 176.000 -0.064 0.000 1.003 134 Q CA -0.514 55.227 55.803 -0.103 0.000 0.888 134 Q CB 0.847 29.483 28.738 -0.169 0.000 1.260 134 Q HN 0.266 nan 8.270 nan 0.000 0.435 138 G N 1.647 110.572 108.800 0.207 0.000 2.155 138 G HA2 -0.184 3.772 3.960 -0.006 0.000 0.257 138 G HA3 -0.184 3.772 3.960 -0.006 0.000 0.257 138 G C 0.176 175.377 174.900 0.502 0.000 0.983 138 G CA 1.006 46.280 45.100 0.290 0.000 0.676 138 G HN 1.875 nan 8.290 nan 0.000 0.528 139 T N -2.229 112.578 114.554 0.421 0.000 2.848 139 T HA 0.624 4.970 4.350 -0.006 0.000 0.285 139 T C -0.275 174.344 174.700 -0.135 0.000 0.995 139 T CA -0.825 61.353 62.100 0.130 0.000 0.970 139 T CB 2.443 71.332 68.868 0.035 0.000 0.976 139 T HN 1.052 nan 8.240 nan 0.000 0.441 140 L N 3.183 123.891 121.223 -0.860 0.000 2.407 140 L HA 0.305 4.641 4.340 -0.006 0.000 0.282 140 L C -0.579 176.002 176.870 -0.481 0.000 1.110 140 L CA 0.075 54.263 54.840 -1.085 0.000 0.863 140 L CB -0.342 40.835 42.059 -1.471 0.000 1.207 140 L HN 0.611 nan 8.230 nan 0.000 0.454 141 D N 6.723 126.941 120.400 -0.303 0.000 2.393 141 D HA 0.079 4.715 4.640 -0.006 0.000 0.232 141 D C 1.237 177.400 176.300 -0.228 0.000 1.192 141 D CA -0.034 53.848 54.000 -0.196 0.000 0.882 141 D CB 1.207 41.940 40.800 -0.112 0.000 1.038 141 D HN 0.630 nan 8.370 nan 0.000 0.499 142 L N 1.537 122.628 121.223 -0.221 0.000 2.362 142 L HA -0.158 4.178 4.340 -0.006 0.000 0.219 142 L C 1.798 178.587 176.870 -0.134 0.000 1.134 142 L CA 0.816 55.523 54.840 -0.222 0.000 0.807 142 L CB -0.151 41.804 42.059 -0.174 0.000 0.927 142 L HN 0.265 nan 8.230 nan 0.000 0.447 143 D N -1.990 118.345 120.400 -0.110 0.000 2.349 143 D HA -0.119 4.517 4.640 -0.006 0.000 0.224 143 D C 0.697 176.922 176.300 -0.125 0.000 1.029 143 D CA 0.284 54.236 54.000 -0.081 0.000 0.879 143 D CB -0.246 40.521 40.800 -0.054 0.000 0.906 143 D HN 0.128 nan 8.370 nan 0.000 0.528 144 N N 0.194 118.787 118.700 -0.178 0.000 2.646 144 N HA 0.145 4.882 4.740 -0.006 0.000 0.303 144 N C -1.340 174.015 175.510 -0.258 0.000 1.921 144 N CA -0.417 52.523 53.050 -0.183 0.000 0.872 144 N CB 0.227 38.639 38.487 -0.124 0.000 1.327 144 N HN -0.053 nan 8.380 nan 0.000 0.492 145 I N 0.592 120.920 120.570 -0.403 0.000 2.365 145 I HA 0.172 4.339 4.170 -0.006 0.000 0.291 145 I C 1.236 177.066 176.117 -0.480 0.000 1.004 145 I CA -0.109 60.859 61.300 -0.554 0.000 1.311 145 I CB 1.458 38.825 38.000 -1.054 0.000 1.401 145 I HN 0.303 nan 8.210 nan 0.000 0.491 146 D N 4.175 124.360 120.400 -0.360 0.000 2.290 146 D HA 0.003 4.639 4.640 -0.006 0.000 0.224 146 D C 0.188 176.286 176.300 -0.336 0.000 0.967 146 D CA 0.731 54.565 54.000 -0.277 0.000 0.893 146 D CB 0.670 41.379 40.800 -0.151 0.000 1.037 146 D HN 0.631 nan 8.370 nan 0.000 0.477 147 S N -0.877 114.615 115.700 -0.346 0.000 2.587 147 S HA 0.502 4.968 4.470 -0.006 0.000 0.269 147 S C -0.754 173.615 174.600 -0.385 0.000 1.154 147 S CA -1.067 56.898 58.200 -0.391 0.000 0.824 147 S CB 0.885 63.891 63.200 -0.324 0.000 1.118 147 S HN 0.309 nan 8.310 nan 0.000 0.462 148 I N -1.042 119.259 120.570 -0.448 0.000 2.603 148 I HA 0.741 4.908 4.170 -0.006 0.000 0.300 148 I C -0.899 174.902 176.117 -0.527 0.000 1.017 148 I CA -0.729 60.344 61.300 -0.379 0.000 1.098 148 I CB 1.860 39.848 38.000 -0.020 0.000 1.279 148 I HN 0.671 nan 8.210 nan 0.000 0.437 149 H N 3.735 122.580 119.070 -0.374 0.000 2.806 149 H HA 0.527 5.079 4.556 -0.006 0.000 0.367 149 H C -1.402 173.731 175.328 -0.324 0.000 1.136 149 H CA -0.358 55.647 56.048 -0.072 0.000 1.178 149 H CB 2.373 32.118 29.762 -0.029 0.000 1.718 149 H HN 0.504 nan 8.280 nan 0.000 0.540 153 A N 2.193 124.830 122.820 -0.304 0.000 2.340 153 A HA 0.471 4.787 4.320 -0.006 0.000 0.213 153 A C -0.131 177.415 177.584 -0.063 0.000 1.299 153 A CA 0.855 52.735 52.037 -0.262 0.000 0.994 153 A CB -0.243 18.679 19.000 -0.129 0.000 1.132 153 A HN 1.055 nan 8.150 nan 0.000 0.519 154 N N -1.165 117.617 118.700 0.137 0.000 3.344 154 N HA 0.164 4.901 4.740 -0.006 0.000 0.296 154 N C -0.435 175.262 175.510 0.312 0.000 1.571 154 N CA -0.099 53.075 53.050 0.206 0.000 0.844 154 N CB 0.013 38.595 38.487 0.159 0.000 1.718 154 N HN -0.079 nan 8.380 nan 0.000 0.589 155 N N -0.888 117.955 118.700 0.238 0.000 2.268 155 N HA 0.071 4.807 4.740 -0.006 0.000 0.204 155 N C -0.650 174.995 175.510 0.226 0.000 1.124 155 N CA 0.067 53.250 53.050 0.221 0.000 0.838 155 N CB 0.124 38.699 38.487 0.147 0.000 0.994 155 N HN 0.349 nan 8.380 nan 0.000 0.489 156 K N 0.210 120.776 120.400 0.277 0.000 2.209 156 K HA 0.426 4.743 4.320 -0.006 0.000 0.238 156 K C -0.066 176.726 176.600 0.321 0.000 1.028 156 K CA -0.504 55.928 56.287 0.242 0.000 0.935 156 K CB 0.722 33.346 32.500 0.206 0.000 1.162 156 K HN -0.046 nan 8.250 nan 0.000 0.485 157 S N -1.166 114.604 115.700 0.118 0.000 2.607 157 S HA 0.859 5.325 4.470 -0.006 0.000 0.303 157 S C -0.193 174.135 174.600 -0.453 0.000 1.086 157 S CA -0.632 57.461 58.200 -0.180 0.000 0.995 157 S CB 2.011 65.099 63.200 -0.187 0.000 1.084 157 S HN 0.805 nan 8.310 nan 0.000 0.507 158 G N 0.815 108.914 108.800 -1.168 0.000 2.349 158 G HA2 0.556 4.512 3.960 -0.006 0.000 0.294 158 G HA3 0.556 4.512 3.960 -0.006 0.000 0.294 158 G C -2.361 172.055 174.900 -0.807 0.000 1.380 158 G CA -0.791 43.831 45.100 -0.797 0.000 0.811 158 G HN 0.515 nan 8.290 nan 0.000 0.519 159 K N -0.302 119.933 120.400 -0.275 0.000 2.513 159 K HA 0.636 4.953 4.320 -0.006 0.000 0.251 159 K C -1.460 175.151 176.600 0.018 0.000 0.939 159 K CA -0.665 55.501 56.287 -0.202 0.000 0.793 159 K CB 2.352 34.712 32.500 -0.233 0.000 1.241 159 K HN 0.632 nan 8.250 nan 0.000 0.431 160 F N -1.111 118.782 119.950 -0.094 0.000 2.643 160 F HA 0.765 5.289 4.527 -0.005 0.000 0.314 160 F C -1.349 174.332 175.800 -0.198 0.000 1.096 160 F CA -1.236 56.688 58.000 -0.127 0.000 0.953 160 F CB 0.994 39.968 39.000 -0.043 0.000 1.345 160 F HN 0.080 nan 8.300 nan 0.000 0.468 161 V N 2.420 122.303 119.914 -0.051 0.000 2.656 161 V HA 0.740 4.856 4.120 -0.006 0.000 0.307 161 V C -0.514 175.611 176.094 0.050 0.000 1.051 161 V CA -0.704 61.519 62.300 -0.128 0.000 0.893 161 V CB 1.642 33.400 31.823 -0.108 0.000 0.999 161 V HN 0.965 nan 8.190 nan 0.000 0.426 162 V N 0.274 120.151 119.914 -0.061 0.000 2.815 162 V HA 0.955 5.071 4.120 -0.006 0.000 0.314 162 V C -1.045 175.103 176.094 0.090 0.000 1.064 162 V CA -0.416 61.904 62.300 0.033 0.000 0.952 162 V CB 2.119 33.713 31.823 -0.382 0.000 1.020 162 V HN 0.831 nan 8.190 nan 0.000 0.439 163 D N 0.964 121.558 120.400 0.323 0.000 2.622 163 D HA 0.354 4.990 4.640 -0.006 0.000 0.255 163 D C -0.666 175.837 176.300 0.339 0.000 1.246 163 D CA -0.269 53.930 54.000 0.331 0.000 0.795 163 D CB 1.727 42.525 40.800 -0.004 0.000 1.369 163 D HN 0.785 nan 8.370 nan 0.000 0.425 164 N N 0.752 119.608 118.700 0.260 0.000 2.705 164 N HA -0.198 4.538 4.740 -0.006 0.000 0.255 164 N C -0.450 175.182 175.510 0.204 0.000 1.008 164 N CA 0.599 53.738 53.050 0.149 0.000 0.742 164 N CB -1.356 37.165 38.487 0.056 0.000 0.906 164 N HN 0.420 nan 8.380 nan 0.000 0.541 165 I N 0.718 121.449 120.570 0.268 0.000 2.452 165 I HA 0.071 4.238 4.170 -0.006 0.000 0.287 165 I C 0.913 177.127 176.117 0.162 0.000 1.079 165 I CA 0.276 61.778 61.300 0.336 0.000 1.387 165 I CB 0.473 38.794 38.000 0.534 0.000 1.404 165 I HN 0.145 nan 8.210 nan 0.000 0.522 166 K N 6.069 126.511 120.400 0.070 0.000 2.551 166 K HA 0.618 4.935 4.320 -0.006 0.000 0.269 166 K C -1.646 174.807 176.600 -0.245 0.000 0.949 166 K CA -0.999 55.224 56.287 -0.107 0.000 0.849 166 K CB 1.643 34.075 32.500 -0.114 0.000 1.411 166 K HN 0.341 nan 8.250 nan 0.000 0.432 167 L N 2.120 123.046 121.223 -0.494 0.000 2.350 167 L HA 0.440 4.777 4.340 -0.006 0.000 0.275 167 L C -0.267 176.306 176.870 -0.494 0.000 1.099 167 L CA -1.087 53.354 54.840 -0.665 0.000 0.808 167 L CB 0.783 42.044 42.059 -1.329 0.000 1.149 167 L HN 0.470 nan 8.230 nan 0.000 0.442 168 I N 1.525 121.950 120.570 -0.241 0.000 2.465 168 I HA 0.436 4.602 4.170 -0.006 0.000 0.291 168 I C 0.656 176.918 176.117 0.241 0.000 1.014 168 I CA -0.169 61.114 61.300 -0.029 0.000 1.093 168 I CB 1.236 39.180 38.000 -0.095 0.000 1.267 168 I HN 0.669 nan 8.210 nan 0.000 0.431 169 G N 4.027 113.077 108.800 0.417 0.000 2.882 169 G HA2 0.636 4.592 3.960 -0.006 0.000 0.164 169 G HA3 0.636 4.592 3.960 -0.006 0.000 0.164 169 G C -0.234 174.721 174.900 0.092 0.000 1.429 169 G CA -0.240 45.034 45.100 0.290 0.000 1.059 169 G HN 0.712 nan 8.290 nan 0.000 0.581 170 A N -0.982 121.852 122.820 0.023 0.000 2.340 170 A HA 0.641 4.957 4.320 -0.006 0.000 0.268 170 A C -0.042 177.515 177.584 -0.045 0.000 1.100 170 A CA -0.357 51.680 52.037 0.000 0.000 0.803 170 A CB 0.243 19.239 19.000 -0.007 0.000 1.043 170 A HN 0.462 nan 8.150 nan 0.000 0.488 171 L N 0.968 122.123 121.223 -0.113 0.000 2.379 171 L HA 0.288 4.624 4.340 -0.006 0.000 0.269 171 L C 0.476 177.127 176.870 -0.364 0.000 1.084 171 L CA -0.283 54.386 54.840 -0.285 0.000 0.802 171 L CB 1.062 42.842 42.059 -0.466 0.000 1.175 171 L HN 0.743 nan 8.230 nan 0.000 0.448 172 E N 2.246 122.242 120.200 -0.341 0.000 1.893 172 E HA 0.105 4.451 4.350 -0.006 0.000 0.269 172 E C -0.766 175.516 176.600 -0.530 0.000 1.129 172 E CA -0.306 55.917 56.400 -0.296 0.000 0.904 172 E CB 0.120 29.725 29.700 -0.159 0.000 1.077 172 E HN 0.341 nan 8.360 nan 0.000 0.407 173 H N 1.550 120.477 119.070 -0.239 0.000 2.722 173 H HA 0.068 4.620 4.556 -0.006 0.000 0.328 173 H C 0.399 175.592 175.328 -0.226 0.000 1.067 173 H CA 0.438 56.340 56.048 -0.243 0.000 1.447 173 H CB 0.833 30.538 29.762 -0.095 0.000 1.469 173 H HN 0.632 nan 8.280 nan 0.000 0.544 174 H N 1.305 120.379 119.070 0.007 0.000 2.551 174 H HA 0.126 4.678 4.556 -0.006 0.000 0.271 174 H C 0.010 175.036 175.328 -0.502 0.000 0.984 174 H CA 0.028 55.933 56.048 -0.237 0.000 1.164 174 H CB 0.680 30.256 29.762 -0.310 0.000 1.437 174 H HN 0.619 nan 8.280 nan 0.000 0.550 175 H N 0.000 119.158 119.070 0.146 0.000 2.539 175 H HA 0.000 4.552 4.556 -0.006 0.000 0.296 175 H CA 0.000 56.098 56.048 0.083 0.000 1.023 175 H CB 0.000 29.804 29.762 0.070 0.000 1.292 175 H HN 0.000 nan 8.280 nan 0.000 0.496