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 2gfb_1_E DATA FIRST_RESID 1 DATA SEQUENCE QIQMTQSPSS LSASLGERVS LTcRASQEIS GYLSWLQQKP DGTIKRLIYA DATA SEQUENCE ASTLDSGVPK RFSGSRSGSD YSLTISSLES EDFADYYcLQ YASSPYTFGG DATA SEQUENCE GTKLEILRGG AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.994 176.000 -0.010 0.000 1.003 1 Q CA 0.000 55.791 55.803 -0.020 0.000 1.022 1 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 2 I N 2.058 122.622 120.570 -0.010 0.000 2.519 2 I HA 0.250 4.422 4.170 0.003 0.000 0.287 2 I C 0.396 176.512 176.117 -0.001 0.000 1.047 2 I CA -0.580 60.714 61.300 -0.010 0.000 1.381 2 I CB 1.016 39.003 38.000 -0.022 0.000 1.417 2 I HN 0.053 nan 8.210 nan 0.000 0.540 3 Q N 6.230 126.034 119.800 0.006 0.000 2.256 3 Q HA 0.446 4.788 4.340 0.003 0.000 0.254 3 Q C -0.699 175.311 176.000 0.016 0.000 0.916 3 Q CA -0.552 55.261 55.803 0.017 0.000 0.932 3 Q CB 1.933 30.685 28.738 0.023 0.000 1.207 3 Q HN 0.420 nan 8.270 nan 0.000 0.426 4 M N 1.926 121.538 119.600 0.021 0.000 2.180 4 M HA 0.314 4.796 4.480 0.003 0.000 0.350 4 M C -0.306 176.021 176.300 0.045 0.000 1.125 4 M CA -0.355 54.954 55.300 0.015 0.000 1.031 4 M CB 1.106 33.701 32.600 -0.008 0.000 1.623 4 M HN 0.295 nan 8.290 nan 0.000 0.451 5 T N 3.507 118.094 114.554 0.054 0.000 2.788 5 T HA 0.418 4.770 4.350 0.003 0.000 0.296 5 T C -0.198 174.557 174.700 0.092 0.000 1.009 5 T CA -0.477 61.665 62.100 0.070 0.000 0.949 5 T CB 1.204 70.111 68.868 0.065 0.000 0.946 5 T HN 0.584 nan 8.240 nan 0.000 0.453 6 Q N 2.547 122.408 119.800 0.102 0.000 2.274 6 Q HA 0.674 5.016 4.340 0.003 0.000 0.260 6 Q C -0.822 175.251 176.000 0.122 0.000 0.974 6 Q CA -0.659 55.228 55.803 0.140 0.000 0.876 6 Q CB 1.019 29.848 28.738 0.152 0.000 1.297 6 Q HN 0.751 nan 8.270 nan 0.000 0.446 7 S N 3.051 118.836 115.700 0.141 0.000 2.541 7 S HA 0.712 5.184 4.470 0.003 0.000 0.271 7 S C -2.916 171.740 174.600 0.093 0.000 1.133 7 S CA -1.295 56.964 58.200 0.097 0.000 0.876 7 S CB 2.124 65.371 63.200 0.079 0.000 1.105 7 S HN 0.543 nan 8.310 nan 0.000 0.470 8 P HA 0.381 nan 4.420 nan 0.000 0.282 8 P C 0.378 177.703 177.300 0.043 0.000 1.259 8 P CA -0.594 62.533 63.100 0.045 0.000 0.826 8 P CB 1.347 33.065 31.700 0.031 0.000 1.064 9 S N 0.310 116.031 115.700 0.034 0.000 2.400 9 S HA -0.048 4.424 4.470 0.003 0.000 0.232 9 S C 1.114 175.724 174.600 0.016 0.000 1.025 9 S CA 1.277 59.490 58.200 0.022 0.000 0.993 9 S CB -0.468 62.744 63.200 0.020 0.000 0.808 9 S HN 0.818 nan 8.310 nan 0.000 0.478 10 S N -0.248 115.468 115.700 0.027 0.000 2.636 10 S HA 0.750 5.222 4.470 0.003 0.000 0.268 10 S C -1.503 173.122 174.600 0.043 0.000 1.159 10 S CA -1.204 57.019 58.200 0.037 0.000 0.815 10 S CB 1.668 64.890 63.200 0.038 0.000 1.130 10 S HN 0.597 nan 8.310 nan 0.000 0.471 11 L N -2.728 118.531 121.223 0.060 0.000 2.921 11 L HA 0.884 5.226 4.340 0.003 0.000 0.261 11 L C -1.360 175.564 176.870 0.090 0.000 0.984 11 L CA -0.672 54.203 54.840 0.059 0.000 0.951 11 L CB 1.372 43.454 42.059 0.039 0.000 1.495 11 L HN 0.642 nan 8.230 nan 0.000 0.414 12 S N 0.544 116.297 115.700 0.088 0.000 2.473 12 S HA 0.977 5.449 4.470 0.003 0.000 0.307 12 S C -0.485 174.165 174.600 0.084 0.000 1.094 12 S CA -0.036 58.235 58.200 0.119 0.000 1.070 12 S CB 1.625 64.912 63.200 0.144 0.000 1.019 12 S HN 1.097 nan 8.310 nan 0.000 0.480 13 A N 2.207 125.073 122.820 0.077 0.000 2.475 13 A HA 0.808 5.130 4.320 0.003 0.000 0.301 13 A C -0.270 177.331 177.584 0.029 0.000 1.059 13 A CA -0.726 51.335 52.037 0.039 0.000 0.710 13 A CB 1.306 20.316 19.000 0.016 0.000 1.288 13 A HN 0.628 nan 8.150 nan 0.000 0.408 14 S N 0.849 116.555 115.700 0.009 0.000 2.592 14 S HA 0.485 4.957 4.470 0.003 0.000 0.271 14 S C 0.369 174.958 174.600 -0.018 0.000 1.326 14 S CA -0.506 57.689 58.200 -0.009 0.000 1.024 14 S CB 0.384 63.577 63.200 -0.012 0.000 0.921 14 S HN 0.542 nan 8.310 nan 0.000 0.527 15 L N 1.480 122.686 121.223 -0.029 0.000 2.467 15 L HA 0.335 4.677 4.340 0.003 0.000 0.270 15 L C 1.684 178.533 176.870 -0.034 0.000 1.205 15 L CA 0.561 55.383 54.840 -0.030 0.000 0.828 15 L CB -0.289 41.749 42.059 -0.035 0.000 1.101 15 L HN 1.043 nan 8.230 nan 0.000 0.479 16 G N 0.846 109.621 108.800 -0.042 0.000 2.284 16 G HA2 -0.231 3.731 3.960 0.003 0.000 0.247 16 G HA3 -0.231 3.731 3.960 0.003 0.000 0.247 16 G C 0.320 175.187 174.900 -0.054 0.000 1.012 16 G CA -0.082 44.990 45.100 -0.046 0.000 0.618 16 G HN 0.633 nan 8.290 nan 0.000 0.521 17 E N 0.484 120.654 120.200 -0.050 0.000 2.392 17 E HA 0.419 4.771 4.350 0.003 0.000 0.256 17 E C 0.615 177.167 176.600 -0.080 0.000 1.145 17 E CA -0.467 55.901 56.400 -0.054 0.000 0.929 17 E CB 0.724 30.401 29.700 -0.039 0.000 0.998 17 E HN 0.405 nan 8.360 nan 0.000 0.442 18 R N 0.801 121.253 120.500 -0.080 0.000 2.486 18 R HA 0.409 4.751 4.340 0.003 0.000 0.286 18 R C -1.372 174.865 176.300 -0.106 0.000 0.999 18 R CA -0.426 55.611 56.100 -0.105 0.000 0.993 18 R CB 0.926 31.173 30.300 -0.088 0.000 1.084 18 R HN 0.233 nan 8.270 nan 0.000 0.487 19 V N 2.599 122.427 119.914 -0.144 0.000 2.686 19 V HA 0.349 4.471 4.120 0.003 0.000 0.306 19 V C -1.030 174.960 176.094 -0.173 0.000 1.065 19 V CA -0.691 61.522 62.300 -0.145 0.000 0.894 19 V CB 2.328 34.046 31.823 -0.174 0.000 1.004 19 V HN 0.856 nan 8.190 nan 0.000 0.424 20 S N 5.845 121.463 115.700 -0.136 0.000 2.552 20 S HA 0.753 5.225 4.470 0.003 0.000 0.314 20 S C -0.648 173.877 174.600 -0.125 0.000 1.099 20 S CA -0.543 57.572 58.200 -0.142 0.000 1.070 20 S CB 1.167 64.314 63.200 -0.088 0.000 0.998 20 S HN 0.512 nan 8.310 nan 0.000 0.474 21 L N 2.629 123.736 121.223 -0.193 0.000 2.334 21 L HA 0.699 5.041 4.340 0.003 0.000 0.273 21 L C -0.135 176.758 176.870 0.038 0.000 1.013 21 L CA -0.640 54.144 54.840 -0.093 0.000 0.816 21 L CB 1.903 43.849 42.059 -0.189 0.000 1.278 21 L HN 0.515 nan 8.230 nan 0.000 0.431 22 T N -0.288 114.402 114.554 0.226 0.000 2.876 22 T HA 0.478 4.830 4.350 0.003 0.000 0.289 22 T C -0.952 173.988 174.700 0.400 0.000 1.014 22 T CA -0.457 61.833 62.100 0.317 0.000 0.986 22 T CB 1.759 70.731 68.868 0.173 0.000 1.021 22 T HN 0.498 nan 8.240 nan 0.000 0.458 23 c N 2.366 121.223 118.600 0.427 0.000 2.441 23 c HA 0.755 5.327 4.570 0.003 0.000 0.318 23 c C -0.435 173.805 174.090 0.249 0.000 1.222 23 c CA -0.861 55.617 56.329 0.250 0.000 1.474 23 c CB 0.798 43.325 42.510 0.029 0.000 2.125 23 c HN 0.812 nan 8.230 nan 0.000 0.479 24 R N 2.229 122.827 120.500 0.163 0.000 2.494 24 R HA 0.750 5.092 4.340 0.003 0.000 0.305 24 R C -0.364 175.996 176.300 0.100 0.000 0.959 24 R CA -0.079 56.113 56.100 0.155 0.000 0.864 24 R CB 1.302 31.667 30.300 0.109 0.000 1.159 24 R HN 0.841 nan 8.270 nan 0.000 0.446 25 A N 0.967 123.851 122.820 0.106 0.000 2.312 25 A HA 0.378 4.700 4.320 0.003 0.000 0.326 25 A C 0.905 178.514 177.584 0.042 0.000 1.172 25 A CA -0.322 51.738 52.037 0.038 0.000 0.821 25 A CB 0.882 19.881 19.000 -0.001 0.000 1.166 25 A HN 0.863 nan 8.150 nan 0.000 0.493 26 S N 0.939 116.652 115.700 0.022 0.000 2.442 26 S HA -0.044 4.428 4.470 0.003 0.000 0.236 26 S C 0.601 175.210 174.600 0.015 0.000 1.007 26 S CA 1.208 59.419 58.200 0.020 0.000 0.965 26 S CB -0.485 62.723 63.200 0.013 0.000 0.773 26 S HN 0.987 nan 8.310 nan 0.000 0.504 27 Q N -1.011 118.795 119.800 0.010 0.000 2.575 27 Q HA 0.443 4.785 4.340 0.003 0.000 0.290 27 Q C -1.527 174.474 176.000 0.002 0.000 0.963 27 Q CA -1.086 54.719 55.803 0.004 0.000 0.783 27 Q CB 0.623 29.357 28.738 -0.007 0.000 1.467 27 Q HN -0.052 nan 8.270 nan 0.000 0.402 28 E N 1.711 121.911 120.200 -0.001 0.000 2.568 28 E HA -0.021 4.331 4.350 0.003 0.000 0.262 28 E C 0.316 176.888 176.600 -0.046 0.000 0.961 28 E CA 0.732 57.129 56.400 -0.004 0.000 0.945 28 E CB 0.494 30.184 29.700 -0.016 0.000 0.924 28 E HN 0.646 nan 8.360 nan 0.000 0.467 29 I N -0.756 119.782 120.570 -0.053 0.000 4.338 29 I HA 0.122 4.294 4.170 0.003 0.000 0.329 29 I C -0.019 175.969 176.117 -0.216 0.000 1.378 29 I CA -0.461 60.748 61.300 -0.150 0.000 1.170 29 I CB 0.296 38.179 38.000 -0.195 0.000 1.206 29 I HN 0.186 nan 8.210 nan 0.000 0.432 30 S N 2.189 117.821 115.700 -0.113 0.000 3.559 30 S HA -0.179 4.293 4.470 0.003 0.000 0.369 30 S C 1.410 175.993 174.600 -0.028 0.000 0.987 30 S CA 0.905 59.033 58.200 -0.119 0.000 1.187 30 S CB -2.088 60.928 63.200 -0.307 0.000 0.914 30 S HN 1.492 nan 8.310 nan 0.000 0.480 31 G N -0.563 108.329 108.800 0.154 0.000 2.175 31 G HA2 -0.370 3.592 3.960 0.003 0.000 0.265 31 G HA3 -0.370 3.592 3.960 0.003 0.000 0.265 31 G C -0.118 174.868 174.900 0.144 0.000 0.979 31 G CA 0.517 45.762 45.100 0.243 0.000 0.663 31 G HN 0.704 nan 8.290 nan 0.000 0.533 32 Y N 0.107 120.169 120.300 -0.397 0.000 2.667 32 Y HA 0.598 5.150 4.550 0.003 0.000 0.340 32 Y C 0.604 175.963 175.900 -0.901 0.000 1.303 32 Y CA -1.264 56.280 58.100 -0.926 0.000 1.769 32 Y CB 0.181 38.014 38.460 -1.045 0.000 1.804 32 Y HN 0.228 nan 8.280 nan 0.000 0.451 33 L N 1.399 122.420 121.223 -0.336 0.000 2.464 33 L HA 0.591 4.933 4.340 0.003 0.000 0.266 33 L C -0.733 176.127 176.870 -0.017 0.000 0.965 33 L CA -0.185 54.487 54.840 -0.279 0.000 0.833 33 L CB 2.095 43.792 42.059 -0.602 0.000 1.296 33 L HN 0.165 nan 8.230 nan 0.000 0.405 34 S N 3.275 118.953 115.700 -0.038 0.000 2.607 34 S HA 0.683 5.155 4.470 0.003 0.000 0.303 34 S C -1.589 172.923 174.600 -0.148 0.000 1.086 34 S CA -0.356 57.861 58.200 0.029 0.000 0.995 34 S CB 1.647 64.869 63.200 0.036 0.000 1.084 34 S HN 0.592 nan 8.310 nan 0.000 0.507 35 W N 1.995 123.375 121.300 0.134 0.000 2.619 35 W HA 0.631 5.293 4.660 0.003 0.000 0.327 35 W C -1.031 175.580 176.519 0.154 0.000 1.027 35 W CA -0.551 56.897 57.345 0.171 0.000 1.233 35 W CB 0.881 30.445 29.460 0.173 0.000 1.370 35 W HN 0.333 nan 8.180 nan 0.000 0.453 36 L N 2.718 124.200 121.223 0.433 0.000 2.323 36 L HA 0.664 5.006 4.340 0.003 0.000 0.265 36 L C -0.362 176.650 176.870 0.236 0.000 1.012 36 L CA -1.454 53.544 54.840 0.265 0.000 0.820 36 L CB 1.803 43.986 42.059 0.208 0.000 1.334 36 L HN 0.402 nan 8.230 nan 0.000 0.427 37 Q N 0.982 120.790 119.800 0.013 0.000 2.330 37 Q HA 0.420 4.762 4.340 0.003 0.000 0.269 37 Q C -1.150 174.746 176.000 -0.174 0.000 1.022 37 Q CA -0.754 54.882 55.803 -0.279 0.000 0.796 37 Q CB 2.502 30.928 28.738 -0.521 0.000 1.271 37 Q HN 0.587 nan 8.270 nan 0.000 0.450 38 Q N 3.077 122.787 119.800 -0.149 0.000 2.431 38 Q HA 0.261 4.603 4.340 0.003 0.000 0.249 38 Q C -1.045 174.860 176.000 -0.158 0.000 1.025 38 Q CA -0.657 55.083 55.803 -0.104 0.000 0.835 38 Q CB 0.959 29.677 28.738 -0.033 0.000 1.207 38 Q HN 0.535 nan 8.270 nan 0.000 0.490 39 K N 3.947 124.261 120.400 -0.144 0.000 2.336 39 K HA 0.060 4.382 4.320 0.003 0.000 0.262 39 K C -1.823 174.702 176.600 -0.125 0.000 0.992 39 K CA -1.171 55.034 56.287 -0.137 0.000 0.927 39 K CB 0.527 32.980 32.500 -0.079 0.000 0.956 39 K HN 0.373 nan 8.250 nan 0.000 0.495 40 P HA -0.158 nan 4.420 nan 0.000 0.220 40 P C -0.268 177.012 177.300 -0.033 0.000 1.144 40 P CA 1.263 64.314 63.100 -0.082 0.000 0.800 40 P CB 0.091 31.789 31.700 -0.003 0.000 0.772 41 D N -2.415 117.967 120.400 -0.030 0.000 2.325 41 D HA 0.119 4.761 4.640 0.003 0.000 0.225 41 D C 1.418 177.698 176.300 -0.033 0.000 1.096 41 D CA 0.385 54.373 54.000 -0.021 0.000 0.844 41 D CB -0.700 40.091 40.800 -0.014 0.000 0.925 41 D HN 0.213 nan 8.370 nan 0.000 0.513 42 G N -0.253 108.518 108.800 -0.048 0.000 2.234 42 G HA2 -0.266 3.696 3.960 0.003 0.000 0.235 42 G HA3 -0.266 3.696 3.960 0.003 0.000 0.235 42 G C 0.491 175.351 174.900 -0.067 0.000 0.997 42 G CA 0.144 45.209 45.100 -0.057 0.000 0.623 42 G HN 0.432 nan 8.290 nan 0.000 0.514 43 T N 1.946 116.465 114.554 -0.059 0.000 2.867 43 T HA 0.445 4.797 4.350 0.003 0.000 0.297 43 T C 0.681 175.337 174.700 -0.073 0.000 0.989 43 T CA 0.515 62.579 62.100 -0.059 0.000 1.159 43 T CB 0.904 69.744 68.868 -0.048 0.000 0.928 43 T HN 0.349 nan 8.240 nan 0.000 0.538 44 I N 3.722 124.250 120.570 -0.071 0.000 2.359 44 I HA 0.440 4.612 4.170 0.003 0.000 0.294 44 I C 0.383 176.471 176.117 -0.048 0.000 0.987 44 I CA -0.525 60.734 61.300 -0.070 0.000 1.225 44 I CB 1.232 39.187 38.000 -0.075 0.000 1.366 44 I HN 0.337 nan 8.210 nan 0.000 0.466 45 K N 6.858 127.234 120.400 -0.040 0.000 2.565 45 K HA 0.355 4.677 4.320 0.003 0.000 0.249 45 K C -0.997 175.596 176.600 -0.012 0.000 0.958 45 K CA -0.785 55.480 56.287 -0.035 0.000 0.806 45 K CB 2.018 34.487 32.500 -0.051 0.000 1.194 45 K HN 0.586 nan 8.250 nan 0.000 0.434 46 R N 3.980 124.478 120.500 -0.002 0.000 2.438 46 R HA 0.115 4.457 4.340 0.003 0.000 0.287 46 R C 0.446 176.764 176.300 0.031 0.000 1.077 46 R CA -0.305 55.816 56.100 0.035 0.000 1.034 46 R CB 0.600 30.907 30.300 0.012 0.000 0.993 46 R HN 0.471 nan 8.270 nan 0.000 0.459 47 L N 4.606 125.867 121.223 0.065 0.000 2.349 47 L HA 0.362 4.704 4.340 0.003 0.000 0.200 47 L C 0.521 177.444 176.870 0.089 0.000 1.064 47 L CA 0.934 55.769 54.840 -0.008 0.000 0.821 47 L CB -0.003 41.987 42.059 -0.114 0.000 1.027 47 L HN 0.605 nan 8.230 nan 0.000 0.476 48 I N -0.850 119.837 120.570 0.195 0.000 2.582 48 I HA 0.248 4.420 4.170 0.003 0.000 0.292 48 I C -1.143 175.133 176.117 0.266 0.000 1.066 48 I CA -0.940 60.484 61.300 0.208 0.000 1.053 48 I CB 2.267 40.421 38.000 0.256 0.000 1.241 48 I HN 0.040 nan 8.210 nan 0.000 0.421 49 Y N 3.630 123.993 120.300 0.106 0.000 2.633 49 Y HA 0.777 5.329 4.550 0.003 0.000 0.339 49 Y C 0.511 176.495 175.900 0.140 0.000 1.045 49 Y CA -1.384 56.769 58.100 0.087 0.000 1.098 49 Y CB 1.113 39.548 38.460 -0.042 0.000 1.296 49 Y HN 0.710 nan 8.280 nan 0.000 0.494 50 A N 0.646 123.638 122.820 0.288 0.000 2.822 50 A HA 0.046 4.368 4.320 0.003 0.000 0.287 50 A C 1.599 179.253 177.584 0.116 0.000 1.479 50 A CA 2.137 54.269 52.037 0.158 0.000 0.779 50 A CB -2.238 16.802 19.000 0.066 0.000 1.022 50 A HN 2.775 nan 8.150 nan 0.000 0.532 51 A N -3.159 119.762 122.820 0.168 0.000 3.292 51 A HA -0.218 4.104 4.320 0.003 0.000 0.241 51 A C 2.132 179.862 177.584 0.243 0.000 0.569 51 A CA 2.829 55.022 52.037 0.260 0.000 1.149 51 A CB -2.228 16.992 19.000 0.366 0.000 1.321 51 A HN 2.527 nan 8.150 nan 0.000 0.679 52 S N -2.918 112.841 115.700 0.098 0.000 2.820 52 S HA 0.387 4.859 4.470 0.003 0.000 0.265 52 S C 0.206 174.774 174.600 -0.053 0.000 1.043 52 S CA 0.863 59.096 58.200 0.056 0.000 1.245 52 S CB 0.038 63.274 63.200 0.060 0.000 1.187 52 S HN 0.904 nan 8.310 nan 0.000 0.673 53 T N 3.944 118.364 114.554 -0.223 0.000 2.749 53 T HA 0.517 4.869 4.350 0.003 0.000 0.295 53 T C -0.347 174.149 174.700 -0.339 0.000 0.936 53 T CA -0.216 61.647 62.100 -0.395 0.000 1.060 53 T CB 0.648 69.022 68.868 -0.824 0.000 0.904 53 T HN 0.117 nan 8.240 nan 0.000 0.500 54 L N 3.908 125.066 121.223 -0.109 0.000 2.397 54 L HA 0.220 4.562 4.340 0.003 0.000 0.271 54 L C 0.971 177.911 176.870 0.115 0.000 1.148 54 L CA 0.262 55.113 54.840 0.018 0.000 0.825 54 L CB 0.383 42.472 42.059 0.050 0.000 1.117 54 L HN 0.606 nan 8.230 nan 0.000 0.456 55 D N 0.360 120.867 120.400 0.178 0.000 2.358 55 D HA 0.136 4.778 4.640 0.003 0.000 0.244 55 D C -0.020 176.349 176.300 0.115 0.000 1.163 55 D CA -0.020 54.112 54.000 0.220 0.000 0.945 55 D CB 1.082 41.965 40.800 0.139 0.000 1.152 55 D HN 0.632 nan 8.370 nan 0.000 0.451 56 S N -0.811 114.941 115.700 0.088 0.000 2.568 56 S HA 0.332 4.804 4.470 0.003 0.000 0.282 56 S C 1.259 175.882 174.600 0.038 0.000 1.338 56 S CA 0.062 58.295 58.200 0.056 0.000 1.045 56 S CB 1.258 64.481 63.200 0.038 0.000 0.873 56 S HN 0.796 nan 8.310 nan 0.000 0.516 57 G N 0.564 109.386 108.800 0.038 0.000 2.189 57 G HA2 -0.243 3.719 3.960 0.003 0.000 0.267 57 G HA3 -0.243 3.719 3.960 0.003 0.000 0.267 57 G C 0.065 174.988 174.900 0.038 0.000 0.975 57 G CA 0.122 45.242 45.100 0.033 0.000 0.644 57 G HN 1.210 nan 8.290 nan 0.000 0.537 58 V N 2.436 122.375 119.914 0.041 0.000 2.432 58 V HA 0.381 4.503 4.120 0.003 0.000 0.271 58 V C -1.225 174.935 176.094 0.109 0.000 1.046 58 V CA -1.362 60.959 62.300 0.034 0.000 0.945 58 V CB 1.199 33.018 31.823 -0.007 0.000 0.992 58 V HN 0.140 nan 8.190 nan 0.000 0.471 59 P HA -0.010 nan 4.420 nan 0.000 0.264 59 P C 0.439 177.878 177.300 0.232 0.000 1.179 59 P CA -0.016 63.220 63.100 0.228 0.000 0.763 59 P CB 0.506 32.412 31.700 0.344 0.000 0.806 60 K N 2.391 122.866 120.400 0.126 0.000 2.515 60 K HA -0.127 4.195 4.320 0.003 0.000 0.196 60 K C 1.621 178.255 176.600 0.056 0.000 1.038 60 K CA 0.822 57.161 56.287 0.087 0.000 0.967 60 K CB -0.224 32.304 32.500 0.047 0.000 0.780 60 K HN 0.406 nan 8.250 nan 0.000 0.483 61 R N -1.098 119.417 120.500 0.025 0.000 2.313 61 R HA 0.082 4.424 4.340 0.003 0.000 0.199 61 R C -0.398 175.743 176.300 -0.266 0.000 0.958 61 R CA 0.154 56.171 56.100 -0.139 0.000 1.047 61 R CB -0.033 30.129 30.300 -0.230 0.000 0.955 61 R HN -0.087 nan 8.270 nan 0.000 0.481 62 F N 1.467 121.398 119.950 -0.032 0.000 2.450 62 F HA 0.433 4.962 4.527 0.003 0.000 0.332 62 F C 0.222 175.990 175.800 -0.053 0.000 1.093 62 F CA -0.418 57.549 58.000 -0.056 0.000 1.003 62 F CB 2.045 41.034 39.000 -0.019 0.000 1.151 62 F HN 0.088 nan 8.300 nan 0.000 0.474 63 S N 0.952 116.711 115.700 0.098 0.000 2.543 63 S HA 0.809 5.281 4.470 0.003 0.000 0.274 63 S C -0.909 173.692 174.600 0.001 0.000 1.149 63 S CA -0.869 57.357 58.200 0.043 0.000 0.866 63 S CB 1.346 64.550 63.200 0.007 0.000 1.111 63 S HN 0.971 nan 8.310 nan 0.000 0.457 64 G N 0.727 109.552 108.800 0.042 0.000 2.454 64 G HA2 0.784 4.747 3.960 0.003 0.000 0.329 64 G HA3 0.784 4.747 3.960 0.003 0.000 0.329 64 G C -0.644 174.309 174.900 0.088 0.000 1.177 64 G CA -0.612 44.539 45.100 0.085 0.000 0.951 64 G HN 1.575 nan 8.290 nan 0.000 0.485 65 S N 0.002 115.768 115.700 0.111 0.000 2.625 65 S HA 0.769 5.241 4.470 0.003 0.000 0.271 65 S C -1.090 173.536 174.600 0.044 0.000 1.161 65 S CA -1.084 57.151 58.200 0.060 0.000 0.820 65 S CB 2.497 65.705 63.200 0.013 0.000 1.137 65 S HN 0.696 nan 8.310 nan 0.000 0.470 66 R N 0.300 120.765 120.500 -0.058 0.000 2.575 66 R HA 0.631 4.973 4.340 0.003 0.000 0.293 66 R C -1.582 174.608 176.300 -0.184 0.000 0.983 66 R CA -0.425 55.523 56.100 -0.252 0.000 0.887 66 R CB 2.083 32.178 30.300 -0.342 0.000 1.184 66 R HN 0.794 nan 8.270 nan 0.000 0.445 67 S N 2.006 117.587 115.700 -0.197 0.000 2.259 67 S HA 0.400 4.872 4.470 0.003 0.000 0.181 67 S C 0.389 174.916 174.600 -0.123 0.000 1.589 67 S CA 0.062 58.192 58.200 -0.116 0.000 1.234 67 S CB 1.279 64.439 63.200 -0.066 0.000 1.119 67 S HN 1.047 nan 8.310 nan 0.000 0.458 68 G N 3.371 112.094 108.800 -0.129 0.000 2.574 68 G HA2 -0.389 3.573 3.960 0.003 0.000 0.301 68 G HA3 -0.389 3.573 3.960 0.003 0.000 0.301 68 G C 1.310 176.126 174.900 -0.141 0.000 1.166 68 G CA 0.718 45.759 45.100 -0.099 0.000 0.971 68 G HN 1.175 nan 8.290 nan 0.000 0.542 69 S N 0.544 116.201 115.700 -0.072 0.000 2.436 69 S HA 0.167 4.639 4.470 0.003 0.000 0.228 69 S C 0.620 175.211 174.600 -0.016 0.000 1.014 69 S CA 1.459 59.651 58.200 -0.014 0.000 0.950 69 S CB -0.003 63.215 63.200 0.030 0.000 0.784 69 S HN 0.600 nan 8.310 nan 0.000 0.504 70 D N 1.650 122.009 120.400 -0.067 0.000 2.383 70 D HA 0.339 4.981 4.640 0.003 0.000 0.252 70 D C -1.180 175.053 176.300 -0.113 0.000 1.166 70 D CA 0.288 54.283 54.000 -0.008 0.000 0.879 70 D CB 0.195 40.998 40.800 0.006 0.000 1.164 70 D HN 0.346 nan 8.370 nan 0.000 0.462 71 Y N 0.810 121.204 120.300 0.158 0.000 2.328 71 Y HA 0.344 4.896 4.550 0.003 0.000 0.337 71 Y C 0.232 176.352 175.900 0.367 0.000 0.966 71 Y CA -0.586 57.659 58.100 0.240 0.000 1.136 71 Y CB 1.499 40.090 38.460 0.219 0.000 1.170 71 Y HN 0.111 nan 8.280 nan 0.000 0.470 72 S N 4.371 120.284 115.700 0.354 0.000 2.498 72 S HA 0.430 4.902 4.470 0.003 0.000 0.317 72 S C -1.250 173.309 174.600 -0.068 0.000 1.090 72 S CA -0.606 57.690 58.200 0.159 0.000 1.089 72 S CB 0.982 64.210 63.200 0.046 0.000 0.997 72 S HN 0.508 nan 8.310 nan 0.000 0.470 73 L N 4.166 125.095 121.223 -0.490 0.000 2.275 73 L HA 0.603 4.945 4.340 0.003 0.000 0.288 73 L C -0.375 176.243 176.870 -0.421 0.000 1.046 73 L CA 0.481 54.870 54.840 -0.751 0.000 0.805 73 L CB 0.950 42.082 42.059 -1.546 0.000 1.193 73 L HN 0.556 nan 8.230 nan 0.000 0.426 74 T N 6.585 120.978 114.554 -0.268 0.000 2.807 74 T HA 0.580 4.932 4.350 0.003 0.000 0.279 74 T C -0.144 174.399 174.700 -0.262 0.000 0.993 74 T CA -0.115 61.852 62.100 -0.223 0.000 0.970 74 T CB 0.952 69.731 68.868 -0.149 0.000 0.950 74 T HN 0.437 nan 8.240 nan 0.000 0.441 75 I N 3.419 123.796 120.570 -0.323 0.000 2.428 75 I HA 0.232 4.404 4.170 0.003 0.000 0.279 75 I C 0.585 176.516 176.117 -0.310 0.000 1.040 75 I CA -0.726 60.294 61.300 -0.467 0.000 1.171 75 I CB 1.018 38.693 38.000 -0.542 0.000 1.312 75 I HN 0.624 nan 8.210 nan 0.000 0.470 76 S N 4.211 119.753 115.700 -0.262 0.000 2.455 76 S HA 0.327 4.799 4.470 0.003 0.000 0.278 76 S C 0.296 174.788 174.600 -0.180 0.000 1.216 76 S CA -0.363 57.732 58.200 -0.175 0.000 1.055 76 S CB 1.058 64.179 63.200 -0.131 0.000 0.939 76 S HN 0.815 nan 8.310 nan 0.000 0.494 77 S N 3.163 118.776 115.700 -0.145 0.000 3.576 77 S HA -0.155 4.317 4.470 0.003 0.000 0.658 77 S C -0.238 174.276 174.600 -0.143 0.000 0.560 77 S CA -0.489 57.639 58.200 -0.121 0.000 1.438 77 S CB -1.461 61.681 63.200 -0.096 0.000 0.937 77 S HN 0.937 nan 8.310 nan 0.000 0.998 78 L N 4.457 125.612 121.223 -0.112 0.000 2.416 78 L HA 0.369 4.711 4.340 0.003 0.000 0.272 78 L C 0.603 177.446 176.870 -0.046 0.000 1.161 78 L CA -0.053 54.734 54.840 -0.088 0.000 0.845 78 L CB 0.516 42.546 42.059 -0.049 0.000 1.119 78 L HN 0.647 nan 8.230 nan 0.000 0.464 79 E N 1.574 121.765 120.200 -0.015 0.000 2.207 79 E HA 0.170 4.522 4.350 0.003 0.000 0.270 79 E C 0.791 177.425 176.600 0.056 0.000 0.927 79 E CA -0.177 56.233 56.400 0.016 0.000 0.799 79 E CB 1.911 31.631 29.700 0.034 0.000 1.172 79 E HN 0.667 nan 8.360 nan 0.000 0.404 80 S N 1.481 117.204 115.700 0.038 0.000 2.402 80 S HA -0.272 4.200 4.470 0.003 0.000 0.233 80 S C 1.303 175.970 174.600 0.112 0.000 1.030 80 S CA 1.777 60.002 58.200 0.043 0.000 1.003 80 S CB -0.389 62.809 63.200 -0.002 0.000 0.813 80 S HN 0.675 nan 8.310 nan 0.000 0.477 81 E N 1.140 121.409 120.200 0.115 0.000 2.516 81 E HA -0.074 4.278 4.350 0.003 0.000 0.199 81 E C 0.246 176.975 176.600 0.214 0.000 1.069 81 E CA 0.805 57.293 56.400 0.147 0.000 0.876 81 E CB -0.249 29.522 29.700 0.117 0.000 0.843 81 E HN 0.434 nan 8.360 nan 0.000 0.530 82 D N 0.608 121.161 120.400 0.256 0.000 2.340 82 D HA 0.014 4.656 4.640 0.003 0.000 0.217 82 D C -0.498 176.041 176.300 0.399 0.000 1.081 82 D CA -0.172 54.051 54.000 0.371 0.000 0.842 82 D CB -0.173 40.839 40.800 0.353 0.000 0.934 82 D HN 0.175 nan 8.370 nan 0.000 0.511 83 F N 2.463 122.505 119.950 0.154 0.000 2.506 83 F HA 0.341 4.870 4.527 0.003 0.000 0.369 83 F C 0.175 176.029 175.800 0.089 0.000 1.114 83 F CA -0.624 57.447 58.000 0.119 0.000 1.121 83 F CB -0.175 38.859 39.000 0.057 0.000 1.104 83 F HN -0.022 nan 8.300 nan 0.000 0.564 84 A N 4.372 127.032 122.820 -0.268 0.000 2.457 84 A HA 0.535 4.857 4.320 0.003 0.000 0.305 84 A C -1.777 175.629 177.584 -0.297 0.000 1.110 84 A CA -0.933 50.846 52.037 -0.431 0.000 0.616 84 A CB 0.677 19.416 19.000 -0.434 0.000 1.371 84 A HN 0.407 nan 8.150 nan 0.000 0.525 85 D N -0.113 120.095 120.400 -0.320 0.000 2.375 85 D HA 0.658 5.300 4.640 0.003 0.000 0.247 85 D C -1.645 174.499 176.300 -0.260 0.000 1.061 85 D CA 0.474 54.373 54.000 -0.170 0.000 0.834 85 D CB 1.124 41.877 40.800 -0.079 0.000 1.247 85 D HN 0.321 nan 8.370 nan 0.000 0.489 86 Y N 1.196 121.455 120.300 -0.068 0.000 2.409 86 Y HA 0.529 5.080 4.550 0.003 0.000 0.339 86 Y C -0.472 175.431 175.900 0.006 0.000 1.033 86 Y CA -0.700 57.473 58.100 0.123 0.000 1.094 86 Y CB 1.229 39.800 38.460 0.185 0.000 1.210 86 Y HN 0.254 nan 8.280 nan 0.000 0.456 87 Y N 0.484 121.023 120.300 0.398 0.000 2.553 87 Y HA 0.590 5.142 4.550 0.003 0.000 0.347 87 Y C -0.312 175.728 175.900 0.233 0.000 1.019 87 Y CA -1.695 56.587 58.100 0.303 0.000 1.032 87 Y CB 1.595 40.176 38.460 0.201 0.000 1.284 87 Y HN 0.778 nan 8.280 nan 0.000 0.466 88 c N 1.777 120.405 118.600 0.046 0.000 2.493 88 c HA 0.927 5.499 4.570 0.003 0.000 0.326 88 c C -1.084 172.872 174.090 -0.223 0.000 1.200 88 c CA -0.984 55.011 56.329 -0.557 0.000 1.739 88 c CB 0.699 42.374 42.510 -1.391 0.000 2.300 88 c HN 0.831 nan 8.230 nan 0.000 0.500 89 L N 3.295 124.326 121.223 -0.320 0.000 2.410 89 L HA 0.619 4.961 4.340 0.003 0.000 0.270 89 L C -0.427 176.285 176.870 -0.262 0.000 0.983 89 L CA -0.097 54.523 54.840 -0.367 0.000 0.822 89 L CB 1.956 43.676 42.059 -0.564 0.000 1.285 89 L HN 0.969 nan 8.230 nan 0.000 0.409 90 Q N 3.597 123.265 119.800 -0.219 0.000 2.274 90 Q HA 0.392 4.734 4.340 0.003 0.000 0.256 90 Q C -1.143 174.842 176.000 -0.025 0.000 0.927 90 Q CA 0.022 55.726 55.803 -0.165 0.000 0.939 90 Q CB 1.021 29.664 28.738 -0.158 0.000 1.201 90 Q HN 0.636 nan 8.270 nan 0.000 0.426 91 Y N 0.591 120.806 120.300 -0.141 0.000 2.699 91 Y HA 0.771 5.322 4.550 0.003 0.000 0.282 91 Y C 0.647 176.617 175.900 0.118 0.000 1.058 91 Y CA -0.465 57.506 58.100 -0.215 0.000 1.194 91 Y CB -0.016 38.121 38.460 -0.538 0.000 1.193 91 Y HN 0.662 nan 8.280 nan 0.000 0.562 92 A N -0.112 122.743 122.820 0.058 0.000 1.911 92 A HA 0.182 4.504 4.320 0.003 0.000 0.212 92 A C 1.047 178.704 177.584 0.122 0.000 1.189 92 A CA 0.732 52.800 52.037 0.052 0.000 0.639 92 A CB -0.267 18.665 19.000 -0.112 0.000 0.839 92 A HN 0.348 nan 8.150 nan 0.000 0.449 93 S N -0.999 114.783 115.700 0.136 0.000 2.501 93 S HA 0.421 4.893 4.470 0.003 0.000 0.301 93 S C 1.145 175.760 174.600 0.025 0.000 1.096 93 S CA -0.076 58.165 58.200 0.069 0.000 1.063 93 S CB 1.453 64.657 63.200 0.005 0.000 1.042 93 S HN 0.374 nan 8.310 nan 0.000 0.494 94 S N 3.122 118.781 115.700 -0.068 0.000 2.421 94 S HA -0.094 4.378 4.470 0.003 0.000 0.239 94 S C -1.927 172.356 174.600 -0.528 0.000 1.054 94 S CA 1.265 59.319 58.200 -0.242 0.000 1.035 94 S CB -0.992 62.131 63.200 -0.128 0.000 0.840 94 S HN 0.637 nan 8.310 nan 0.000 0.475 95 P HA 0.396 nan 4.420 nan 0.000 0.262 95 P C -1.075 176.078 177.300 -0.245 0.000 1.579 95 P CA -0.633 62.267 63.100 -0.332 0.000 1.111 95 P CB 0.264 31.872 31.700 -0.153 0.000 1.386 96 Y N 0.929 121.202 120.300 -0.043 0.000 2.497 96 Y HA 0.400 4.952 4.550 0.003 0.000 0.334 96 Y C 1.507 177.338 175.900 -0.116 0.000 1.199 96 Y CA -0.243 57.801 58.100 -0.093 0.000 1.425 96 Y CB 0.024 38.403 38.460 -0.134 0.000 1.291 96 Y HN 0.242 nan 8.280 nan 0.000 0.562 97 T N 0.314 114.878 114.554 0.017 0.000 2.886 97 T HA 0.685 5.037 4.350 0.003 0.000 0.292 97 T C -0.864 173.779 174.700 -0.095 0.000 1.012 97 T CA -0.900 61.197 62.100 -0.006 0.000 0.982 97 T CB 0.917 69.801 68.868 0.026 0.000 1.018 97 T HN 0.228 nan 8.240 nan 0.000 0.451 98 F N 1.139 121.103 119.950 0.024 0.000 2.378 98 F HA 0.668 5.197 4.527 0.003 0.000 0.325 98 F C 1.454 177.282 175.800 0.048 0.000 1.097 98 F CA -0.062 57.951 58.000 0.022 0.000 1.079 98 F CB 1.053 40.065 39.000 0.020 0.000 1.240 98 F HN 0.973 nan 8.300 nan 0.000 0.519 99 G N -0.021 108.957 108.800 0.296 0.000 2.580 99 G HA2 0.382 4.344 3.960 0.003 0.000 0.278 99 G HA3 0.382 4.344 3.960 0.003 0.000 0.278 99 G C 0.978 176.041 174.900 0.272 0.000 1.212 99 G CA -0.291 44.923 45.100 0.191 0.000 0.939 99 G HN 0.905 nan 8.290 nan 0.000 0.513 100 G N -1.226 107.680 108.800 0.176 0.000 2.470 100 G HA2 0.417 4.379 3.960 0.003 0.000 0.220 100 G HA3 0.417 4.379 3.960 0.003 0.000 0.220 100 G C 1.051 176.018 174.900 0.112 0.000 1.121 100 G CA 1.086 46.282 45.100 0.160 0.000 0.766 100 G HN 2.031 nan 8.290 nan 0.000 0.553 101 G N -2.426 106.365 108.800 -0.014 0.000 2.612 101 G HA2 0.227 4.189 3.960 0.003 0.000 0.686 101 G HA3 0.227 4.189 3.960 0.003 0.000 0.686 101 G C -0.650 174.108 174.900 -0.236 0.000 1.274 101 G CA -0.342 44.462 45.100 -0.494 0.000 0.849 101 G HN 0.724 nan 8.290 nan 0.000 0.595 102 T N 1.338 115.737 114.554 -0.257 0.000 2.949 102 T HA 0.533 4.885 4.350 0.003 0.000 0.300 102 T C -0.344 174.330 174.700 -0.044 0.000 0.988 102 T CA -0.684 61.382 62.100 -0.056 0.000 0.993 102 T CB 1.479 70.382 68.868 0.058 0.000 0.984 102 T HN 0.563 nan 8.240 nan 0.000 0.442 103 K N 2.765 123.153 120.400 -0.020 0.000 2.284 103 K HA 0.409 4.731 4.320 0.003 0.000 0.287 103 K C -0.413 176.237 176.600 0.083 0.000 1.081 103 K CA -0.381 55.914 56.287 0.014 0.000 0.910 103 K CB 0.425 32.939 32.500 0.024 0.000 1.088 103 K HN 0.518 nan 8.250 nan 0.000 0.478 104 L N 2.361 123.657 121.223 0.122 0.000 2.265 104 L HA 0.270 4.612 4.340 0.003 0.000 0.288 104 L C -0.258 176.791 176.870 0.299 0.000 1.058 104 L CA -0.142 54.813 54.840 0.192 0.000 0.809 104 L CB 0.686 42.892 42.059 0.245 0.000 1.179 104 L HN 0.560 nan 8.230 nan 0.000 0.429 105 E N 5.899 126.264 120.200 0.274 0.000 2.171 105 E HA 0.304 4.656 4.350 0.003 0.000 0.271 105 E C -0.966 175.779 176.600 0.241 0.000 0.916 105 E CA -0.749 55.846 56.400 0.325 0.000 0.774 105 E CB 1.640 31.515 29.700 0.293 0.000 1.128 105 E HN 0.622 nan 8.360 nan 0.000 0.403 106 I N 5.169 125.842 120.570 0.171 0.000 2.337 106 I HA 0.006 4.178 4.170 0.003 0.000 0.291 106 I C 0.453 176.604 176.117 0.057 0.000 1.046 106 I CA -0.555 60.785 61.300 0.067 0.000 1.324 106 I CB 0.495 38.468 38.000 -0.044 0.000 1.409 106 I HN 0.369 nan 8.210 nan 0.000 0.494 107 L N 8.602 129.871 121.223 0.077 0.000 2.514 107 L HA 0.175 4.517 4.340 0.003 0.000 0.280 107 L C 0.187 176.967 176.870 -0.150 0.000 1.223 107 L CA 0.971 55.865 54.840 0.090 0.000 0.864 107 L CB 0.007 42.115 42.059 0.082 0.000 1.118 107 L HN 0.680 nan 8.230 nan 0.000 0.494 108 R N 2.274 122.523 120.500 -0.418 0.000 2.766 108 R HA 0.520 4.862 4.340 0.003 0.000 0.270 108 R C -0.609 175.421 176.300 -0.450 0.000 1.035 108 R CA -0.305 55.415 56.100 -0.633 0.000 0.911 108 R CB 1.090 30.788 30.300 -1.003 0.000 1.243 108 R HN 0.803 nan 8.270 nan 0.000 0.460 109 G N -0.122 108.521 108.800 -0.260 0.000 2.491 109 G HA2 0.333 4.295 3.960 0.003 0.000 0.238 109 G HA3 0.333 4.295 3.960 0.003 0.000 0.238 109 G C 0.150 175.082 174.900 0.052 0.000 1.277 109 G CA 0.078 45.139 45.100 -0.066 0.000 0.851 109 G HN 0.649 nan 8.290 nan 0.000 0.573 110 G N -0.612 108.284 108.800 0.160 0.000 2.414 110 G HA2 0.591 4.553 3.960 0.003 0.000 0.236 110 G HA3 0.591 4.553 3.960 0.003 0.000 0.236 110 G C 0.059 175.112 174.900 0.254 0.000 1.293 110 G CA 0.639 45.902 45.100 0.271 0.000 0.869 110 G HN 1.405 nan 8.290 nan 0.000 0.556 111 A N 1.007 124.050 122.820 0.373 0.000 2.408 111 A HA 0.793 5.115 4.320 0.003 0.000 0.295 111 A C 0.084 177.873 177.584 0.342 0.000 1.040 111 A CA 0.038 52.249 52.037 0.290 0.000 0.707 111 A CB 1.309 20.459 19.000 0.251 0.000 1.235 111 A HN 1.896 nan 8.150 nan 0.000 0.418 112 A N 4.066 127.029 122.820 0.238 0.000 2.340 112 A HA 0.802 5.124 4.320 0.003 0.000 0.268 112 A C -2.298 175.351 177.584 0.109 0.000 1.100 112 A CA -1.481 50.673 52.037 0.196 0.000 0.803 112 A CB -0.083 19.007 19.000 0.150 0.000 1.043 112 A HN 0.600 nan 8.150 nan 0.000 0.488 113 P HA 0.213 nan 4.420 nan 0.000 0.277 113 P C -0.576 176.735 177.300 0.019 0.000 1.240 113 P CA 0.011 63.111 63.100 0.001 0.000 0.798 113 P CB 0.809 32.315 31.700 -0.323 0.000 0.979 114 T N 1.778 116.370 114.554 0.063 0.000 2.832 114 T HA 0.260 4.612 4.350 0.003 0.000 0.313 114 T C 0.228 174.955 174.700 0.046 0.000 1.035 114 T CA -0.327 61.803 62.100 0.051 0.000 0.950 114 T CB 0.070 68.981 68.868 0.070 0.000 0.984 114 T HN 0.082 nan 8.240 nan 0.000 0.486 115 V N 3.729 123.645 119.914 0.002 0.000 2.583 115 V HA 0.488 4.610 4.120 0.003 0.000 0.287 115 V C 0.320 176.406 176.094 -0.013 0.000 1.051 115 V CA -0.199 62.093 62.300 -0.014 0.000 1.010 115 V CB 1.441 33.219 31.823 -0.074 0.000 0.988 115 V HN 0.901 nan 8.190 nan 0.000 0.478 116 S N 4.651 120.347 115.700 -0.007 0.000 2.540 116 S HA 0.666 5.138 4.470 0.003 0.000 0.275 116 S C -0.718 173.730 174.600 -0.254 0.000 1.123 116 S CA -0.430 57.692 58.200 -0.130 0.000 0.907 116 S CB 1.977 65.153 63.200 -0.041 0.000 1.081 116 S HN 0.621 nan 8.310 nan 0.000 0.476 117 I N 2.292 122.604 120.570 -0.428 0.000 2.603 117 I HA 0.638 4.811 4.170 0.003 0.000 0.300 117 I C -1.854 173.817 176.117 -0.744 0.000 1.017 117 I CA -1.071 60.038 61.300 -0.319 0.000 1.098 117 I CB 1.162 39.176 38.000 0.024 0.000 1.279 117 I HN 0.572 nan 8.210 nan 0.000 0.437 118 F N 6.684 126.545 119.950 -0.149 0.000 2.536 118 F HA 0.512 5.041 4.527 0.003 0.000 0.322 118 F C -2.325 173.266 175.800 -0.348 0.000 1.144 118 F CA -2.025 55.820 58.000 -0.259 0.000 0.924 118 F CB 1.343 40.194 39.000 -0.249 0.000 1.181 118 F HN 0.219 nan 8.300 nan 0.000 0.438 119 P HA 0.262 nan 4.420 nan 0.000 0.274 119 P C -2.632 174.526 177.300 -0.236 0.000 1.256 119 P CA -1.432 61.368 63.100 -0.501 0.000 0.795 119 P CB 0.180 31.460 31.700 -0.700 0.000 1.038 120 P HA 0.042 nan 4.420 nan 0.000 0.267 120 P C -0.074 177.126 177.300 -0.167 0.000 1.205 120 P CA 0.223 63.142 63.100 -0.302 0.000 0.765 120 P CB 0.103 31.469 31.700 -0.557 0.000 0.828 121 S N 1.505 117.128 115.700 -0.127 0.000 2.584 121 S HA 0.075 4.547 4.470 0.003 0.000 0.270 121 S C 1.242 175.807 174.600 -0.059 0.000 1.346 121 S CA -0.104 58.050 58.200 -0.076 0.000 1.018 121 S CB 0.345 63.504 63.200 -0.068 0.000 0.899 121 S HN 0.357 nan 8.310 nan 0.000 0.542 122 S N 1.685 117.367 115.700 -0.030 0.000 2.368 122 S HA -0.151 4.321 4.470 0.003 0.000 0.225 122 S C 1.698 176.285 174.600 -0.022 0.000 1.030 122 S CA 1.576 59.768 58.200 -0.013 0.000 0.999 122 S CB -0.708 62.491 63.200 -0.002 0.000 0.844 122 S HN 0.857 nan 8.310 nan 0.000 0.459 123 E N 1.342 121.526 120.200 -0.028 0.000 2.070 123 E HA -0.251 4.101 4.350 0.003 0.000 0.197 123 E C 2.258 178.837 176.600 -0.036 0.000 1.004 123 E CA 1.502 57.886 56.400 -0.028 0.000 0.805 123 E CB -0.225 29.457 29.700 -0.030 0.000 0.744 123 E HN 0.584 nan 8.360 nan 0.000 0.451 124 Q N 0.299 120.068 119.800 -0.053 0.000 2.079 124 Q HA -0.154 4.188 4.340 0.003 0.000 0.200 124 Q C 2.175 178.139 176.000 -0.060 0.000 0.974 124 Q CA 1.001 56.765 55.803 -0.065 0.000 0.840 124 Q CB -0.029 28.651 28.738 -0.096 0.000 0.898 124 Q HN 0.306 nan 8.270 nan 0.000 0.430 125 L N 0.423 121.612 121.223 -0.057 0.000 2.042 125 L HA -0.192 4.150 4.340 0.003 0.000 0.210 125 L C 2.765 179.629 176.870 -0.010 0.000 1.076 125 L CA 1.768 56.589 54.840 -0.031 0.000 0.749 125 L CB -0.900 41.157 42.059 -0.004 0.000 0.893 125 L HN 0.465 nan 8.230 nan 0.000 0.432 126 T N -4.502 110.046 114.554 -0.010 0.000 2.867 126 T HA -0.120 4.232 4.350 0.003 0.000 0.268 126 T C 1.825 176.521 174.700 -0.008 0.000 1.057 126 T CA 1.363 63.461 62.100 -0.004 0.000 1.136 126 T CB -0.335 68.530 68.868 -0.004 0.000 0.874 126 T HN 0.198 nan 8.240 nan 0.000 0.466 127 S N 0.716 116.406 115.700 -0.017 0.000 2.555 127 S HA 0.345 4.817 4.470 0.003 0.000 0.230 127 S C 1.807 176.398 174.600 -0.016 0.000 0.978 127 S CA 0.582 58.771 58.200 -0.018 0.000 0.934 127 S CB -0.526 62.658 63.200 -0.026 0.000 0.766 127 S HN 1.074 nan 8.310 nan 0.000 0.533 128 G N 0.538 109.329 108.800 -0.014 0.000 2.157 128 G HA2 -0.101 3.861 3.960 0.003 0.000 0.239 128 G HA3 -0.101 3.861 3.960 0.003 0.000 0.239 128 G C 0.137 175.027 174.900 -0.018 0.000 0.982 128 G CA -0.303 44.792 45.100 -0.008 0.000 0.650 128 G HN 0.864 nan 8.290 nan 0.000 0.527 129 G N -1.068 107.708 108.800 -0.041 0.000 2.537 129 G HA2 0.900 4.862 3.960 0.003 0.000 0.308 129 G HA3 0.900 4.862 3.960 0.003 0.000 0.308 129 G C -0.509 174.317 174.900 -0.123 0.000 1.237 129 G CA -0.120 44.940 45.100 -0.067 0.000 0.968 129 G HN 1.662 nan 8.290 nan 0.000 0.481 130 A N 0.449 123.162 122.820 -0.178 0.000 2.569 130 A HA 0.692 5.014 4.320 0.003 0.000 0.282 130 A C -0.358 177.011 177.584 -0.358 0.000 1.165 130 A CA -0.428 51.398 52.037 -0.351 0.000 0.747 130 A CB 1.145 19.854 19.000 -0.485 0.000 1.215 130 A HN 0.666 nan 8.150 nan 0.000 0.431 131 S N 1.159 116.664 115.700 -0.324 0.000 2.433 131 S HA 0.509 4.981 4.470 0.003 0.000 0.310 131 S C -0.136 174.276 174.600 -0.313 0.000 1.097 131 S CA -0.416 57.612 58.200 -0.287 0.000 1.103 131 S CB 1.235 64.318 63.200 -0.196 0.000 0.992 131 S HN 0.612 nan 8.310 nan 0.000 0.469 132 V N 4.794 124.495 119.914 -0.355 0.000 2.333 132 V HA 0.374 4.497 4.120 0.003 0.000 0.274 132 V C 0.064 176.053 176.094 -0.175 0.000 1.028 132 V CA -0.617 61.536 62.300 -0.245 0.000 0.851 132 V CB 1.030 32.709 31.823 -0.240 0.000 1.000 132 V HN 0.623 nan 8.190 nan 0.000 0.456 133 V N 3.762 123.670 119.914 -0.010 0.000 2.716 133 V HA 0.483 4.606 4.120 0.003 0.000 0.304 133 V C -0.049 176.146 176.094 0.168 0.000 1.053 133 V CA -0.395 61.916 62.300 0.018 0.000 0.984 133 V CB 1.890 33.578 31.823 -0.226 0.000 1.021 133 V HN 0.965 nan 8.190 nan 0.000 0.467 134 c N 4.861 123.547 118.600 0.143 0.000 2.516 134 c HA 0.641 5.213 4.570 0.003 0.000 0.338 134 c C -1.080 173.033 174.090 0.038 0.000 1.132 134 c CA -0.739 55.635 56.329 0.075 0.000 1.310 134 c CB 0.301 42.849 42.510 0.063 0.000 1.898 134 c HN 0.662 nan 8.230 nan 0.000 0.452 135 F N 6.407 126.467 119.950 0.184 0.000 2.385 135 F HA 0.515 5.043 4.527 0.003 0.000 0.360 135 F C 0.185 176.013 175.800 0.046 0.000 1.122 135 F CA -1.119 56.954 58.000 0.122 0.000 1.090 135 F CB 1.056 40.172 39.000 0.193 0.000 1.150 135 F HN 0.235 nan 8.300 nan 0.000 0.472 136 L N 4.636 125.969 121.223 0.184 0.000 2.287 136 L HA 0.355 4.697 4.340 0.003 0.000 0.280 136 L C -0.045 176.957 176.870 0.219 0.000 1.055 136 L CA -0.029 54.840 54.840 0.049 0.000 0.863 136 L CB -0.143 41.785 42.059 -0.217 0.000 1.245 136 L HN 0.613 nan 8.230 nan 0.000 0.432 137 N N 2.575 121.403 118.700 0.214 0.000 2.489 137 N HA 0.209 4.951 4.740 0.003 0.000 0.284 137 N C -0.138 175.532 175.510 0.267 0.000 1.158 137 N CA -0.806 52.380 53.050 0.227 0.000 0.965 137 N CB 0.732 39.288 38.487 0.116 0.000 1.195 137 N HN 0.453 nan 8.380 nan 0.000 0.506 138 N N 0.356 119.151 118.700 0.158 0.000 2.666 138 N HA -0.218 4.524 4.740 0.003 0.000 0.274 138 N C -1.340 174.277 175.510 0.178 0.000 1.043 138 N CA 0.572 53.674 53.050 0.088 0.000 0.782 138 N CB -1.220 37.300 38.487 0.056 0.000 0.912 138 N HN 0.343 nan 8.380 nan 0.000 0.556 139 F N -1.543 118.450 119.950 0.072 0.000 2.631 139 F HA 0.877 5.406 4.527 0.003 0.000 0.350 139 F C -0.359 175.604 175.800 0.272 0.000 1.080 139 F CA -1.555 56.472 58.000 0.045 0.000 1.026 139 F CB 1.192 40.036 39.000 -0.260 0.000 1.347 139 F HN 0.027 nan 8.300 nan 0.000 0.501 140 Y N 1.065 121.585 120.300 0.368 0.000 2.318 140 Y HA 0.342 4.894 4.550 0.004 0.000 0.317 140 Y C -3.049 173.166 175.900 0.524 0.000 1.290 140 Y CA -1.955 56.373 58.100 0.381 0.000 1.177 140 Y CB 1.507 40.098 38.460 0.219 0.000 1.307 140 Y HN 0.556 nan 8.280 nan 0.000 0.428 141 P HA 0.097 nan 4.420 nan 0.000 0.275 141 P C 0.015 177.308 177.300 -0.011 0.000 1.270 141 P CA -0.051 62.779 63.100 -0.450 0.000 0.791 141 P CB 1.260 32.777 31.700 -0.305 0.000 1.089 142 K N -0.458 119.703 120.400 -0.398 0.000 2.211 142 K HA -0.062 4.260 4.320 0.003 0.000 0.203 142 K C 0.165 176.861 176.600 0.160 0.000 1.050 142 K CA 0.823 56.861 56.287 -0.414 0.000 0.945 142 K CB -0.222 31.667 32.500 -1.020 0.000 0.732 142 K HN 0.440 nan 8.250 nan 0.000 0.451 143 D N 1.255 121.702 120.400 0.078 0.000 2.401 143 D HA 0.073 4.715 4.640 0.003 0.000 0.254 143 D C -0.233 176.240 176.300 0.288 0.000 1.192 143 D CA 0.674 54.750 54.000 0.126 0.000 0.885 143 D CB 0.994 41.812 40.800 0.029 0.000 1.147 143 D HN 0.187 nan 8.370 nan 0.000 0.478 144 I N 1.797 122.525 120.570 0.263 0.000 2.984 144 I HA 0.216 4.388 4.170 0.003 0.000 0.303 144 I C -1.679 174.515 176.117 0.128 0.000 1.381 144 I CA -0.704 60.684 61.300 0.146 0.000 0.988 144 I CB 2.615 40.517 38.000 -0.164 0.000 1.307 144 I HN 0.080 nan 8.210 nan 0.000 0.460 145 N N 3.584 122.306 118.700 0.036 0.000 2.346 145 N HA 0.680 5.422 4.740 0.003 0.000 0.289 145 N C -1.833 173.652 175.510 -0.041 0.000 1.027 145 N CA -0.310 52.762 53.050 0.037 0.000 0.864 145 N CB 2.307 40.810 38.487 0.027 0.000 1.370 145 N HN 0.255 nan 8.380 nan 0.000 0.481 146 V N 2.828 122.717 119.914 -0.041 0.000 2.495 146 V HA 0.495 4.617 4.120 0.003 0.000 0.298 146 V C -0.156 175.861 176.094 -0.128 0.000 1.031 146 V CA -0.697 61.513 62.300 -0.150 0.000 0.871 146 V CB 1.587 33.292 31.823 -0.197 0.000 0.988 146 V HN 0.531 nan 8.190 nan 0.000 0.432 147 K N 3.044 123.322 120.400 -0.203 0.000 2.270 147 K HA 0.503 4.825 4.320 0.003 0.000 0.255 147 K C -1.603 174.868 176.600 -0.214 0.000 0.936 147 K CA -0.524 55.696 56.287 -0.111 0.000 0.809 147 K CB 2.094 34.556 32.500 -0.064 0.000 1.131 147 K HN 0.621 nan 8.250 nan 0.000 0.427 148 W N 2.186 123.492 121.300 0.010 0.000 2.520 148 W HA 0.379 5.041 4.660 0.003 0.000 0.323 148 W C -0.224 176.293 176.519 -0.003 0.000 1.062 148 W CA -0.521 56.835 57.345 0.018 0.000 1.215 148 W CB 1.472 30.955 29.460 0.038 0.000 1.340 148 W HN 0.171 nan 8.180 nan 0.000 0.516 149 K N 4.231 124.787 120.400 0.260 0.000 2.578 149 K HA 0.442 4.764 4.320 0.003 0.000 0.250 149 K C -0.984 175.629 176.600 0.022 0.000 0.955 149 K CA -0.653 55.688 56.287 0.090 0.000 0.825 149 K CB 1.733 34.236 32.500 0.004 0.000 1.151 149 K HN 0.348 nan 8.250 nan 0.000 0.432 150 I N 3.799 124.319 120.570 -0.083 0.000 2.315 150 I HA 0.049 4.221 4.170 0.003 0.000 0.291 150 I C 0.271 176.176 176.117 -0.353 0.000 1.006 150 I CA 0.055 61.158 61.300 -0.328 0.000 1.265 150 I CB 0.906 38.689 38.000 -0.361 0.000 1.387 150 I HN 0.769 nan 8.210 nan 0.000 0.475 151 D N 4.503 124.655 120.400 -0.413 0.000 3.996 151 D HA -0.245 4.397 4.640 0.003 0.000 0.140 151 D C 1.387 177.584 176.300 -0.172 0.000 0.829 151 D CA 2.042 55.883 54.000 -0.264 0.000 1.111 151 D CB -0.979 39.707 40.800 -0.190 0.000 0.516 151 D HN 0.719 nan 8.370 nan 0.000 0.517 152 G N -0.784 107.942 108.800 -0.124 0.000 2.486 152 G HA2 0.188 4.150 3.960 0.003 0.000 0.210 152 G HA3 0.188 4.150 3.960 0.003 0.000 0.210 152 G C 0.383 175.240 174.900 -0.071 0.000 1.168 152 G CA 0.952 46.001 45.100 -0.085 0.000 0.820 152 G HN 0.440 nan 8.290 nan 0.000 0.544 153 S N 0.693 116.348 115.700 -0.075 0.000 2.568 153 S HA 0.188 4.660 4.470 0.003 0.000 0.282 153 S C 0.071 174.650 174.600 -0.036 0.000 1.338 153 S CA -0.253 57.916 58.200 -0.053 0.000 1.045 153 S CB 1.446 64.613 63.200 -0.055 0.000 0.873 153 S HN 0.443 nan 8.310 nan 0.000 0.516 154 E N 1.566 121.763 120.200 -0.005 0.000 2.194 154 E HA 0.195 4.547 4.350 0.003 0.000 0.284 154 E C -0.192 176.437 176.600 0.049 0.000 1.035 154 E CA -0.617 55.803 56.400 0.033 0.000 0.836 154 E CB 0.571 30.289 29.700 0.029 0.000 1.070 154 E HN 0.320 nan 8.360 nan 0.000 0.401 155 R N 2.615 123.172 120.500 0.095 0.000 2.428 155 R HA 0.101 4.443 4.340 0.003 0.000 0.294 155 R C -0.030 176.342 176.300 0.119 0.000 1.000 155 R CA 0.018 56.169 56.100 0.085 0.000 0.960 155 R CB 0.866 31.214 30.300 0.080 0.000 1.076 155 R HN 0.536 nan 8.270 nan 0.000 0.475 156 Q N 0.830 120.679 119.800 0.082 0.000 2.288 156 Q HA 0.363 4.705 4.340 0.003 0.000 0.256 156 Q C -0.456 175.585 176.000 0.068 0.000 0.835 156 Q CA -0.003 55.854 55.803 0.090 0.000 0.958 156 Q CB 0.114 28.894 28.738 0.069 0.000 1.125 156 Q HN 0.369 nan 8.270 nan 0.000 0.513 157 N N 1.090 119.815 118.700 0.043 0.000 2.472 157 N HA 0.466 5.208 4.740 0.003 0.000 0.277 157 N C 0.651 176.161 175.510 0.000 0.000 1.081 157 N CA 0.878 53.944 53.050 0.025 0.000 0.973 157 N CB 1.377 39.877 38.487 0.021 0.000 1.105 157 N HN 0.443 nan 8.380 nan 0.000 0.470 158 G N -0.029 108.767 108.800 -0.007 0.000 2.176 158 G HA2 -0.241 3.721 3.960 0.003 0.000 0.232 158 G HA3 -0.241 3.721 3.960 0.003 0.000 0.232 158 G C -0.209 174.647 174.900 -0.074 0.000 0.986 158 G CA -0.019 45.054 45.100 -0.045 0.000 0.643 158 G HN 0.459 nan 8.290 nan 0.000 0.522 159 V N 2.162 122.062 119.914 -0.024 0.000 2.546 159 V HA 0.690 4.812 4.120 0.003 0.000 0.284 159 V C 0.406 176.535 176.094 0.058 0.000 1.050 159 V CA -0.614 61.690 62.300 0.006 0.000 0.981 159 V CB 1.864 33.776 31.823 0.148 0.000 0.990 159 V HN 0.356 nan 8.190 nan 0.000 0.474 160 L N 5.397 126.658 121.223 0.063 0.000 2.415 160 L HA 0.599 4.941 4.340 0.003 0.000 0.268 160 L C -0.987 175.950 176.870 0.110 0.000 0.984 160 L CA -0.155 54.734 54.840 0.083 0.000 0.853 160 L CB 1.424 43.509 42.059 0.043 0.000 1.215 160 L HN 0.652 nan 8.230 nan 0.000 0.419 161 N N 2.258 121.046 118.700 0.147 0.000 2.466 161 N HA 0.531 5.273 4.740 0.003 0.000 0.294 161 N C -0.806 174.794 175.510 0.150 0.000 1.129 161 N CA -0.299 52.804 53.050 0.088 0.000 0.931 161 N CB 2.101 40.607 38.487 0.032 0.000 1.193 161 N HN 0.491 nan 8.380 nan 0.000 0.500 162 S N 0.434 116.143 115.700 0.014 0.000 2.614 162 S HA 0.443 4.915 4.470 0.003 0.000 0.275 162 S C -1.419 173.238 174.600 0.094 0.000 1.161 162 S CA -0.778 57.529 58.200 0.179 0.000 0.969 162 S CB 0.495 63.778 63.200 0.139 0.000 1.059 162 S HN 0.417 nan 8.310 nan 0.000 0.482 163 W N 2.098 123.479 121.300 0.135 0.000 2.415 163 W HA 0.400 5.062 4.660 0.003 0.000 0.355 163 W C 0.354 176.957 176.519 0.140 0.000 1.161 163 W CA -0.717 56.723 57.345 0.159 0.000 1.315 163 W CB 1.845 31.391 29.460 0.143 0.000 1.261 163 W HN 0.429 nan 8.180 nan 0.000 0.636 164 T N 2.188 116.964 114.554 0.371 0.000 2.867 164 T HA 0.113 4.465 4.350 0.003 0.000 0.282 164 T C -0.203 174.684 174.700 0.313 0.000 1.000 164 T CA -0.541 61.701 62.100 0.237 0.000 1.042 164 T CB 0.815 69.753 68.868 0.116 0.000 0.973 164 T HN 0.125 nan 8.240 nan 0.000 0.465 165 D N 1.961 122.491 120.400 0.216 0.000 2.368 165 D HA 0.048 4.690 4.640 0.003 0.000 0.240 165 D C 0.526 176.869 176.300 0.071 0.000 1.169 165 D CA -0.055 54.086 54.000 0.234 0.000 0.906 165 D CB 0.477 41.388 40.800 0.185 0.000 1.187 165 D HN 0.489 nan 8.370 nan 0.000 0.435 166 Q N 1.046 120.824 119.800 -0.036 0.000 2.269 166 Q HA -0.110 4.232 4.340 0.003 0.000 0.300 166 Q C -0.635 175.179 176.000 -0.310 0.000 1.070 166 Q CA 0.115 55.573 55.803 -0.575 0.000 0.957 166 Q CB 0.328 28.817 28.738 -0.415 0.000 1.131 166 Q HN 0.271 nan 8.270 nan 0.000 0.377 167 D N 1.781 121.947 120.400 -0.390 0.000 2.434 167 D HA -0.051 4.591 4.640 0.003 0.000 0.252 167 D C 0.739 176.852 176.300 -0.312 0.000 1.185 167 D CA 0.581 54.438 54.000 -0.239 0.000 0.886 167 D CB 0.754 41.429 40.800 -0.209 0.000 1.148 167 D HN 0.591 nan 8.370 nan 0.000 0.483 168 S N 2.758 118.371 115.700 -0.145 0.000 2.595 168 S HA -0.116 4.356 4.470 0.003 0.000 0.235 168 S C 1.166 175.677 174.600 -0.149 0.000 0.974 168 S CA 0.656 58.761 58.200 -0.158 0.000 0.942 168 S CB 0.024 63.360 63.200 0.227 0.000 0.766 168 S HN 0.502 nan 8.310 nan 0.000 0.536 169 K N 0.944 121.258 120.400 -0.142 0.000 2.329 169 K HA 0.107 4.429 4.320 0.003 0.000 0.198 169 K C 0.884 177.405 176.600 -0.132 0.000 1.085 169 K CA 0.844 57.067 56.287 -0.106 0.000 0.961 169 K CB 0.227 32.688 32.500 -0.065 0.000 0.971 169 K HN 0.466 nan 8.250 nan 0.000 0.502 170 D N -0.842 119.462 120.400 -0.160 0.000 2.513 170 D HA 0.076 4.718 4.640 0.003 0.000 0.222 170 D C -0.450 175.726 176.300 -0.208 0.000 1.210 170 D CA -0.080 53.828 54.000 -0.153 0.000 0.825 170 D CB 0.500 41.236 40.800 -0.105 0.000 1.037 170 D HN -0.098 nan 8.370 nan 0.000 0.506 171 S N -0.532 114.991 115.700 -0.294 0.000 3.521 171 S HA -0.170 4.302 4.470 0.003 0.000 0.328 171 S C 0.516 174.957 174.600 -0.264 0.000 1.165 171 S CA 1.166 59.157 58.200 -0.348 0.000 0.941 171 S CB -2.635 60.366 63.200 -0.332 0.000 0.951 171 S HN 0.860 nan 8.310 nan 0.000 0.539 172 T N -1.638 112.752 114.554 -0.274 0.000 2.949 172 T HA 0.803 5.155 4.350 0.003 0.000 0.287 172 T C -0.422 173.996 174.700 -0.469 0.000 1.034 172 T CA -0.746 61.238 62.100 -0.194 0.000 1.018 172 T CB 1.320 70.133 68.868 -0.091 0.000 1.135 172 T HN 0.144 nan 8.240 nan 0.000 0.532 173 Y N -0.656 119.392 120.300 -0.421 0.000 2.621 173 Y HA 0.742 5.294 4.550 0.003 0.000 0.334 173 Y C 0.473 175.950 175.900 -0.705 0.000 1.074 173 Y CA -0.984 56.796 58.100 -0.532 0.000 1.149 173 Y CB 2.417 40.502 38.460 -0.626 0.000 1.302 173 Y HN 0.805 nan 8.280 nan 0.000 0.501 174 S N 1.206 116.827 115.700 -0.132 0.000 2.556 174 S HA 0.644 5.116 4.470 0.003 0.000 0.271 174 S C -1.296 173.425 174.600 0.200 0.000 1.135 174 S CA -0.851 57.430 58.200 0.135 0.000 0.858 174 S CB 1.928 65.155 63.200 0.046 0.000 1.114 174 S HN 0.595 nan 8.310 nan 0.000 0.468 175 M N 1.738 121.476 119.600 0.231 0.000 2.644 175 M HA 0.624 5.106 4.480 0.003 0.000 0.304 175 M C -1.306 175.008 176.300 0.024 0.000 1.215 175 M CA -0.445 54.793 55.300 -0.103 0.000 0.871 175 M CB 2.238 34.597 32.600 -0.402 0.000 1.740 175 M HN 0.629 nan 8.290 nan 0.000 0.464 176 S N 1.258 116.952 115.700 -0.010 0.000 2.672 176 S HA 0.567 5.039 4.470 0.003 0.000 0.291 176 S C -1.516 173.137 174.600 0.089 0.000 1.145 176 S CA -0.439 57.899 58.200 0.229 0.000 1.013 176 S CB 1.590 64.973 63.200 0.305 0.000 1.017 176 S HN 0.671 nan 8.310 nan 0.000 0.487 177 S N 3.081 118.873 115.700 0.153 0.000 2.473 177 S HA 0.802 5.274 4.470 0.003 0.000 0.307 177 S C -0.973 173.821 174.600 0.323 0.000 1.094 177 S CA -0.284 58.058 58.200 0.238 0.000 1.070 177 S CB 1.284 64.660 63.200 0.294 0.000 1.019 177 S HN 0.737 nan 8.310 nan 0.000 0.480 178 T N 4.411 119.069 114.554 0.174 0.000 2.886 178 T HA 0.503 4.855 4.350 0.003 0.000 0.292 178 T C -1.354 173.169 174.700 -0.294 0.000 1.012 178 T CA -0.466 61.605 62.100 -0.048 0.000 0.982 178 T CB 1.346 70.185 68.868 -0.048 0.000 1.018 178 T HN 0.506 nan 8.240 nan 0.000 0.451 179 L N 3.107 123.937 121.223 -0.654 0.000 2.313 179 L HA 0.723 5.065 4.340 0.003 0.000 0.283 179 L C -0.561 176.061 176.870 -0.413 0.000 1.013 179 L CA 0.117 54.538 54.840 -0.698 0.000 0.816 179 L CB 1.548 42.894 42.059 -1.189 0.000 1.236 179 L HN 0.647 nan 8.230 nan 0.000 0.419 180 T N 6.386 120.786 114.554 -0.256 0.000 2.786 180 T HA 0.731 5.083 4.350 0.003 0.000 0.283 180 T C -0.479 174.143 174.700 -0.129 0.000 0.992 180 T CA -0.281 61.707 62.100 -0.186 0.000 0.954 180 T CB 0.912 69.703 68.868 -0.128 0.000 0.934 180 T HN 0.422 nan 8.240 nan 0.000 0.440 181 L N 1.609 122.762 121.223 -0.118 0.000 2.230 181 L HA 0.741 5.083 4.340 0.003 0.000 0.255 181 L C 0.832 177.685 176.870 -0.029 0.000 1.039 181 L CA -1.252 53.566 54.840 -0.038 0.000 0.846 181 L CB 1.056 43.134 42.059 0.031 0.000 1.419 181 L HN 0.622 nan 8.230 nan 0.000 0.435 182 T N -3.446 111.119 114.554 0.018 0.000 2.882 182 T HA 0.206 4.558 4.350 0.003 0.000 0.287 182 T C 0.788 175.521 174.700 0.054 0.000 1.014 182 T CA -0.591 61.521 62.100 0.020 0.000 1.049 182 T CB 1.078 69.964 68.868 0.029 0.000 1.001 182 T HN 0.687 nan 8.240 nan 0.000 0.525 183 K N 0.221 120.648 120.400 0.044 0.000 2.152 183 K HA -0.174 4.148 4.320 0.003 0.000 0.206 183 K C 1.063 177.738 176.600 0.124 0.000 1.048 183 K CA 1.618 57.959 56.287 0.091 0.000 0.933 183 K CB -0.222 32.312 32.500 0.056 0.000 0.721 183 K HN 0.583 nan 8.250 nan 0.000 0.447 184 D N 0.667 121.115 120.400 0.080 0.000 2.183 184 D HA -0.101 4.541 4.640 0.003 0.000 0.203 184 D C 1.545 177.884 176.300 0.066 0.000 0.969 184 D CA 1.002 55.036 54.000 0.058 0.000 0.842 184 D CB 0.115 40.935 40.800 0.034 0.000 0.957 184 D HN 0.391 nan 8.370 nan 0.000 0.484 185 E N -0.566 119.703 120.200 0.115 0.000 2.051 185 E HA -0.137 4.215 4.350 0.003 0.000 0.189 185 E C 1.857 178.627 176.600 0.283 0.000 0.979 185 E CA 0.274 56.776 56.400 0.169 0.000 0.803 185 E CB -0.147 29.680 29.700 0.211 0.000 0.761 185 E HN 0.270 nan 8.360 nan 0.000 0.451 186 Y N 2.892 123.279 120.300 0.145 0.000 2.097 186 Y HA -0.252 4.299 4.550 0.003 0.000 0.282 186 Y C 1.924 177.939 175.900 0.192 0.000 1.152 186 Y CA 2.233 60.437 58.100 0.174 0.000 1.136 186 Y CB -0.192 38.262 38.460 -0.011 0.000 0.975 186 Y HN 0.013 nan 8.280 nan 0.000 0.498 187 E N 0.910 121.149 120.200 0.067 0.000 2.533 187 E HA -0.135 4.217 4.350 0.003 0.000 0.201 187 E C 1.044 177.577 176.600 -0.111 0.000 1.097 187 E CA 0.826 57.182 56.400 -0.073 0.000 0.887 187 E CB -0.466 29.252 29.700 0.029 0.000 0.855 187 E HN 0.689 nan 8.360 nan 0.000 0.540 188 R N -0.254 120.150 120.500 -0.161 0.000 2.659 188 R HA 0.316 4.658 4.340 0.003 0.000 0.418 188 R C -0.377 175.594 176.300 -0.549 0.000 1.076 188 R CA -0.547 55.370 56.100 -0.304 0.000 1.093 188 R CB 0.090 30.210 30.300 -0.300 0.000 1.400 188 R HN 0.071 nan 8.270 nan 0.000 0.583 189 H N -0.574 118.454 119.070 -0.071 0.000 2.941 189 H HA 0.412 4.970 4.556 0.003 0.000 0.344 189 H C -0.133 175.067 175.328 -0.213 0.000 1.235 189 H CA -0.953 55.003 56.048 -0.153 0.000 1.149 189 H CB 1.791 31.436 29.762 -0.195 0.000 1.885 189 H HN 0.014 nan 8.280 nan 0.000 0.558 190 N N -0.033 118.567 118.700 -0.166 0.000 2.804 190 N HA -0.013 4.729 4.740 0.003 0.000 0.233 190 N C 0.173 175.494 175.510 -0.315 0.000 1.020 190 N CA 0.162 53.101 53.050 -0.186 0.000 1.164 190 N CB 0.200 38.613 38.487 -0.122 0.000 1.571 190 N HN 0.438 nan 8.380 nan 0.000 0.551 191 S N 0.535 116.002 115.700 -0.387 0.000 2.537 191 S HA 0.444 4.916 4.470 0.003 0.000 0.275 191 S C -1.044 173.142 174.600 -0.689 0.000 1.272 191 S CA -0.573 57.373 58.200 -0.423 0.000 1.050 191 S CB 0.477 63.529 63.200 -0.247 0.000 0.961 191 S HN 0.176 nan 8.310 nan 0.000 0.496 192 Y N 1.067 121.086 120.300 -0.468 0.000 2.328 192 Y HA 0.474 5.026 4.550 0.003 0.000 0.336 192 Y C 0.453 176.302 175.900 -0.084 0.000 0.960 192 Y CA -0.515 57.432 58.100 -0.256 0.000 1.134 192 Y CB 2.180 40.420 38.460 -0.365 0.000 1.166 192 Y HN 0.716 nan 8.280 nan 0.000 0.464 193 T N 2.272 116.919 114.554 0.155 0.000 2.863 193 T HA 0.391 4.743 4.350 0.003 0.000 0.285 193 T C -1.197 173.471 174.700 -0.054 0.000 1.009 193 T CA -0.669 61.463 62.100 0.054 0.000 0.989 193 T CB 1.188 70.035 68.868 -0.036 0.000 1.004 193 T HN 0.730 nan 8.240 nan 0.000 0.455 194 c N 4.804 123.217 118.600 -0.311 0.000 2.386 194 c HA 0.633 5.205 4.570 0.003 0.000 0.318 194 c C -0.248 173.574 174.090 -0.447 0.000 1.128 194 c CA -0.667 55.188 56.329 -0.789 0.000 1.438 194 c CB -1.144 40.741 42.510 -1.043 0.000 1.987 194 c HN 1.024 nan 8.230 nan 0.000 0.426 195 E N 4.535 124.514 120.200 -0.368 0.000 2.129 195 E HA 0.689 5.041 4.350 0.003 0.000 0.268 195 E C -0.447 176.025 176.600 -0.212 0.000 0.900 195 E CA -0.504 55.759 56.400 -0.229 0.000 0.755 195 E CB 1.702 31.314 29.700 -0.146 0.000 1.117 195 E HN 0.802 nan 8.360 nan 0.000 0.410 196 A N 3.339 126.047 122.820 -0.187 0.000 2.306 196 A HA 0.571 4.893 4.320 0.003 0.000 0.314 196 A C -0.304 177.222 177.584 -0.097 0.000 1.164 196 A CA -0.658 51.281 52.037 -0.164 0.000 0.822 196 A CB 1.152 20.025 19.000 -0.212 0.000 1.130 196 A HN 0.647 nan 8.150 nan 0.000 0.496 197 T N 2.146 116.662 114.554 -0.063 0.000 2.809 197 T HA 0.529 4.881 4.350 0.003 0.000 0.284 197 T C -0.581 174.142 174.700 0.038 0.000 0.992 197 T CA -0.249 61.841 62.100 -0.016 0.000 0.957 197 T CB 0.594 69.452 68.868 -0.016 0.000 0.942 197 T HN 0.742 nan 8.240 nan 0.000 0.439 198 H N 1.754 120.782 119.070 -0.070 0.000 2.821 198 H HA 0.359 4.917 4.556 0.003 0.000 0.373 198 H C 0.942 176.264 175.328 -0.010 0.000 1.165 198 H CA -0.822 55.194 56.048 -0.053 0.000 1.154 198 H CB 2.062 31.775 29.762 -0.083 0.000 1.765 198 H HN 0.643 nan 8.280 nan 0.000 0.549 199 K N 0.952 121.000 120.400 -0.587 0.000 2.173 199 K HA -0.161 4.161 4.320 0.003 0.000 0.207 199 K C 1.404 177.849 176.600 -0.258 0.000 1.046 199 K CA 2.292 58.345 56.287 -0.389 0.000 0.929 199 K CB -0.182 32.079 32.500 -0.399 0.000 0.720 199 K HN 0.673 nan 8.250 nan 0.000 0.453 200 T N -1.951 112.436 114.554 -0.280 0.000 3.155 200 T HA 0.032 4.384 4.350 0.003 0.000 0.264 200 T C 0.303 175.023 174.700 0.033 0.000 1.160 200 T CA 0.262 62.363 62.100 0.002 0.000 1.075 200 T CB -0.033 68.963 68.868 0.214 0.000 0.921 200 T HN 0.052 nan 8.240 nan 0.000 0.533 201 S N 0.084 115.790 115.700 0.011 0.000 2.541 201 S HA 0.457 4.929 4.470 0.003 0.000 0.271 201 S C 0.913 175.511 174.600 -0.004 0.000 1.133 201 S CA -0.524 57.685 58.200 0.015 0.000 0.876 201 S CB 2.058 65.276 63.200 0.031 0.000 1.105 201 S HN 0.401 nan 8.310 nan 0.000 0.470 202 T N -0.841 113.711 114.554 -0.004 0.000 2.894 202 T HA 0.074 4.426 4.350 0.003 0.000 0.258 202 T C 0.965 175.659 174.700 -0.010 0.000 1.043 202 T CA 0.601 62.696 62.100 -0.009 0.000 1.141 202 T CB -0.337 68.527 68.868 -0.007 0.000 0.873 202 T HN 0.678 nan 8.240 nan 0.000 0.449 203 S N 2.263 117.958 115.700 -0.009 0.000 2.541 203 S HA 0.612 5.084 4.470 0.003 0.000 0.283 203 S C -3.046 171.543 174.600 -0.017 0.000 1.196 203 S CA -1.676 56.516 58.200 -0.013 0.000 1.062 203 S CB 0.999 64.192 63.200 -0.012 0.000 1.009 203 S HN 0.048 nan 8.310 nan 0.000 0.502 204 P HA 0.293 nan 4.420 nan 0.000 0.271 204 P C -0.881 176.392 177.300 -0.046 0.000 1.216 204 P CA -0.380 62.696 63.100 -0.041 0.000 0.776 204 P CB 0.190 31.859 31.700 -0.051 0.000 0.881 205 I N 3.029 123.564 120.570 -0.058 0.000 2.416 205 I HA 0.109 4.281 4.170 0.003 0.000 0.288 205 I C 0.052 176.118 176.117 -0.086 0.000 1.051 205 I CA 0.220 61.483 61.300 -0.062 0.000 1.375 205 I CB 0.583 38.542 38.000 -0.069 0.000 1.407 205 I HN 0.030 nan 8.210 nan 0.000 0.516 206 V N 6.521 126.391 119.914 -0.072 0.000 2.540 206 V HA 0.575 4.697 4.120 0.003 0.000 0.302 206 V C -0.198 175.855 176.094 -0.069 0.000 1.035 206 V CA -0.825 61.425 62.300 -0.084 0.000 0.873 206 V CB 1.944 33.727 31.823 -0.067 0.000 0.992 206 V HN 0.533 nan 8.190 nan 0.000 0.428 207 K N 2.063 122.415 120.400 -0.081 0.000 2.443 207 K HA 0.836 5.158 4.320 0.003 0.000 0.252 207 K C -0.819 175.789 176.600 0.012 0.000 0.933 207 K CA -0.115 56.149 56.287 -0.039 0.000 0.792 207 K CB 2.231 34.694 32.500 -0.062 0.000 1.185 207 K HN 0.818 nan 8.250 nan 0.000 0.425 208 S N 1.477 117.220 115.700 0.071 0.000 2.794 208 S HA 0.825 5.297 4.470 0.003 0.000 0.299 208 S C -1.639 173.119 174.600 0.263 0.000 1.179 208 S CA -0.853 57.420 58.200 0.121 0.000 0.838 208 S CB 0.969 64.174 63.200 0.008 0.000 1.206 208 S HN 0.510 nan 8.310 nan 0.000 0.523 209 F N -0.253 119.754 119.950 0.095 0.000 2.708 209 F HA 0.698 5.227 4.527 0.003 0.000 0.309 209 F C -1.569 174.307 175.800 0.127 0.000 1.120 209 F CA -0.917 57.140 58.000 0.094 0.000 0.978 209 F CB 0.808 39.868 39.000 0.099 0.000 1.283 209 F HN 0.487 nan 8.300 nan 0.000 0.439 210 N N 1.983 120.753 118.700 0.116 0.000 2.400 210 N HA 0.515 5.257 4.740 0.003 0.000 0.288 210 N C -0.285 175.346 175.510 0.200 0.000 1.024 210 N CA -0.742 52.317 53.050 0.015 0.000 0.894 210 N CB 1.704 40.200 38.487 0.016 0.000 1.173 210 N HN 0.886 nan 8.380 nan 0.000 0.487 211 R N 2.747 123.339 120.500 0.155 0.000 2.615 211 R HA 0.460 4.802 4.340 0.003 0.000 0.178 211 R C -0.496 175.865 176.300 0.101 0.000 0.958 211 R CA -0.582 55.656 56.100 0.229 0.000 1.275 211 R CB -0.508 29.838 30.300 0.076 0.000 1.207 211 R HN 0.710 nan 8.270 nan 0.000 0.535 212 N N 0.213 118.944 118.700 0.051 0.000 4.133 212 N HA -0.120 4.622 4.740 0.003 0.000 0.316 212 N C -1.299 174.239 175.510 0.047 0.000 2.208 212 N CA 0.711 53.778 53.050 0.029 0.000 2.916 212 N CB -0.129 38.363 38.487 0.009 0.000 0.314 212 N HN 0.842 nan 8.380 nan 0.000 0.696 213 E N -1.825 118.396 120.200 0.036 0.000 3.016 213 E HA -0.210 4.142 4.350 0.003 0.000 0.310 213 E C 0.430 177.056 176.600 0.043 0.000 0.923 213 E CA 0.934 57.355 56.400 0.035 0.000 1.013 213 E CB -2.260 27.459 29.700 0.033 0.000 1.490 213 E HN 1.461 nan 8.360 nan 0.000 0.403 214 C N 0.000 119.330 119.300 0.050 0.000 2.653 214 C HA 0.000 4.462 4.460 0.003 0.000 0.325 214 C CA 0.000 59.051 59.018 0.055 0.000 1.963 214 C CB 0.000 27.764 27.740 0.040 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568