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 1qmv_1_E DATA FIRST_RESID 3 DATA SEQUENCE SGNARIGKPA PDFKATAVVD GAFKEVKLSD YKGKYVVLFF YPLDFTFVXP DATA SEQUENCE TEIIAFSNRA EDFRKLGCEV LGVSVDSQFT HLAWINTPRK EGGLGPLNIP DATA SEQUENCE LLADVTRRLS EDYGVLKTDE GIAYRGLFII DGKGVLRQIT VNDLPVGRSV DATA SEQUENCE DEALRLVQAF QYTDEHGEVC PAGWKPGSDT IKPNVDDSKE YFSKHN 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 0.000 174.583 174.600 -0.029 0.000 1.055 3 S CA 0.000 58.242 58.200 0.070 0.000 1.107 3 S CB 0.000 63.355 63.200 0.257 0.000 0.593 4 G N 5.212 113.988 108.800 -0.040 0.000 2.561 4 G HA2 -0.312 3.649 3.960 0.002 0.000 0.289 4 G HA3 -0.312 3.649 3.960 0.002 0.000 0.289 4 G C 0.419 175.251 174.900 -0.112 0.000 1.169 4 G CA 0.542 45.592 45.100 -0.083 0.000 0.980 4 G HN 0.706 nan 8.290 nan 0.000 0.550 5 N N 2.175 120.769 118.700 -0.177 0.000 2.398 5 N HA 0.370 5.111 4.740 0.002 0.000 0.188 5 N C 0.859 176.228 175.510 -0.235 0.000 1.122 5 N CA 0.957 53.900 53.050 -0.179 0.000 0.866 5 N CB 0.195 38.573 38.487 -0.181 0.000 0.970 5 N HN 0.969 nan 8.380 nan 0.000 0.462 6 A N 1.387 124.029 122.820 -0.297 0.000 2.347 6 A HA 0.414 4.735 4.320 0.002 0.000 0.287 6 A C 0.144 177.675 177.584 -0.089 0.000 1.199 6 A CA -0.281 51.582 52.037 -0.290 0.000 0.851 6 A CB 0.236 18.982 19.000 -0.423 0.000 1.118 6 A HN 0.090 nan 8.150 nan 0.000 0.525 7 R N 2.709 123.171 120.500 -0.064 0.000 2.561 7 R HA 0.427 4.768 4.340 0.002 0.000 0.297 7 R C -0.953 175.349 176.300 0.004 0.000 0.969 7 R CA -0.716 55.374 56.100 -0.016 0.000 0.879 7 R CB 1.888 32.172 30.300 -0.028 0.000 1.178 7 R HN 0.711 nan 8.270 nan 0.000 0.445 8 I N 1.819 122.405 120.570 0.027 0.000 2.775 8 I HA -0.084 4.087 4.170 0.002 0.000 0.290 8 I C 1.403 177.525 176.117 0.008 0.000 1.203 8 I CA 1.520 62.834 61.300 0.024 0.000 1.433 8 I CB 0.505 38.530 38.000 0.041 0.000 1.354 8 I HN 1.048 nan 8.210 nan 0.000 0.579 9 G N 4.117 112.914 108.800 -0.004 0.000 2.179 9 G HA2 -0.216 3.745 3.960 0.002 0.000 0.260 9 G HA3 -0.216 3.745 3.960 0.002 0.000 0.260 9 G C 0.202 175.094 174.900 -0.014 0.000 0.977 9 G CA -0.127 44.970 45.100 -0.004 0.000 0.641 9 G HN 0.486 nan 8.290 nan 0.000 0.533 10 K N 0.082 120.470 120.400 -0.021 0.000 2.350 10 K HA 0.585 4.906 4.320 0.002 0.000 0.241 10 K C -2.861 173.717 176.600 -0.037 0.000 0.994 10 K CA -2.396 53.874 56.287 -0.029 0.000 0.839 10 K CB 1.133 33.613 32.500 -0.034 0.000 1.244 10 K HN -0.086 nan 8.250 nan 0.000 0.443 11 P HA -0.010 nan 4.420 nan 0.000 0.263 11 P C -0.708 176.563 177.300 -0.048 0.000 1.195 11 P CA 0.216 63.290 63.100 -0.042 0.000 0.762 11 P CB 0.275 31.949 31.700 -0.043 0.000 0.799 12 A N 6.457 129.264 122.820 -0.022 0.000 2.483 12 A HA 0.292 4.613 4.320 0.002 0.000 0.238 12 A C -1.944 175.617 177.584 -0.040 0.000 1.070 12 A CA -0.973 51.059 52.037 -0.007 0.000 0.770 12 A CB -1.240 17.843 19.000 0.139 0.000 1.008 12 A HN 0.413 nan 8.150 nan 0.000 0.497 13 P HA 0.056 nan 4.420 nan 0.000 0.261 13 P C -0.396 176.969 177.300 0.109 0.000 1.183 13 P CA 0.073 63.078 63.100 -0.157 0.000 0.761 13 P CB 0.354 31.772 31.700 -0.470 0.000 0.785 14 D N 2.473 122.899 120.400 0.043 0.000 2.400 14 D HA 0.257 4.898 4.640 0.002 0.000 0.238 14 D C -0.586 175.816 176.300 0.170 0.000 1.157 14 D CA 0.399 54.406 54.000 0.012 0.000 0.889 14 D CB 0.082 40.858 40.800 -0.040 0.000 1.199 14 D HN 0.233 nan 8.370 nan 0.000 0.436 15 F N -0.544 119.450 119.950 0.074 0.000 2.654 15 F HA 0.565 5.093 4.527 0.002 0.000 0.308 15 F C -1.129 174.691 175.800 0.032 0.000 1.108 15 F CA -1.184 56.855 58.000 0.064 0.000 0.957 15 F CB 1.318 40.368 39.000 0.083 0.000 1.309 15 F HN 0.189 nan 8.300 nan 0.000 0.446 16 K N 2.183 122.743 120.400 0.267 0.000 2.525 16 K HA 0.881 5.202 4.320 0.002 0.000 0.254 16 K C -2.070 174.619 176.600 0.148 0.000 0.934 16 K CA -0.691 55.693 56.287 0.161 0.000 0.802 16 K CB 2.222 34.759 32.500 0.061 0.000 1.295 16 K HN 1.460 nan 8.250 nan 0.000 0.433 17 A N 1.971 124.861 122.820 0.117 0.000 2.605 17 A HA 0.486 4.807 4.320 0.002 0.000 0.294 17 A C -1.173 176.421 177.584 0.016 0.000 1.062 17 A CA -0.724 51.340 52.037 0.045 0.000 0.682 17 A CB 1.604 20.614 19.000 0.016 0.000 1.278 17 A HN 0.552 nan 8.150 nan 0.000 0.410 18 T N 1.353 115.885 114.554 -0.035 0.000 2.907 18 T HA 0.611 4.962 4.350 0.002 0.000 0.298 18 T C 0.345 175.011 174.700 -0.056 0.000 1.017 18 T CA 0.742 62.804 62.100 -0.063 0.000 1.118 18 T CB 1.116 69.887 68.868 -0.161 0.000 0.948 18 T HN 1.555 nan 8.240 nan 0.000 0.531 19 A N 2.338 125.157 122.820 -0.002 0.000 2.479 19 A HA 0.761 5.082 4.320 0.002 0.000 0.296 19 A C -0.731 176.927 177.584 0.122 0.000 1.121 19 A CA -0.736 51.328 52.037 0.047 0.000 0.743 19 A CB 1.376 20.403 19.000 0.046 0.000 1.323 19 A HN 0.630 nan 8.150 nan 0.000 0.415 20 V N 1.160 121.173 119.914 0.165 0.000 2.406 20 V HA 0.471 4.592 4.120 0.002 0.000 0.272 20 V C -0.544 175.612 176.094 0.103 0.000 1.043 20 V CA -0.216 62.214 62.300 0.218 0.000 0.915 20 V CB 1.007 32.974 31.823 0.240 0.000 0.988 20 V HN 0.582 nan 8.190 nan 0.000 0.466 21 V N 4.144 124.109 119.914 0.085 0.000 2.482 21 V HA 0.423 4.545 4.120 0.002 0.000 0.295 21 V C -0.203 175.905 176.094 0.023 0.000 1.026 21 V CA -0.677 61.651 62.300 0.046 0.000 0.856 21 V CB 1.494 33.349 31.823 0.052 0.000 1.001 21 V HN 0.950 nan 8.190 nan 0.000 0.424 22 D N 4.246 124.653 120.400 0.011 0.000 2.689 22 D HA -0.191 4.450 4.640 0.002 0.000 0.237 22 D C 1.355 177.644 176.300 -0.018 0.000 1.148 22 D CA 1.722 55.721 54.000 -0.002 0.000 0.656 22 D CB -0.973 39.827 40.800 -0.001 0.000 1.050 22 D HN 1.469 nan 8.370 nan 0.000 0.426 23 G N -1.627 107.163 108.800 -0.017 0.000 2.155 23 G HA2 -0.061 3.900 3.960 0.002 0.000 0.257 23 G HA3 -0.061 3.900 3.960 0.002 0.000 0.257 23 G C 0.393 175.217 174.900 -0.127 0.000 0.983 23 G CA 0.907 45.981 45.100 -0.044 0.000 0.676 23 G HN 1.257 nan 8.290 nan 0.000 0.528 24 A N -0.970 121.778 122.820 -0.121 0.000 2.435 24 A HA 0.903 5.224 4.320 0.002 0.000 0.296 24 A C -0.640 176.885 177.584 -0.099 0.000 1.147 24 A CA -0.858 51.036 52.037 -0.239 0.000 0.775 24 A CB 1.073 19.994 19.000 -0.132 0.000 1.340 24 A HN 0.592 nan 8.150 nan 0.000 0.427 25 F N 0.680 120.604 119.950 -0.043 0.000 2.399 25 F HA 0.736 5.264 4.527 0.002 0.000 0.334 25 F C 0.518 176.296 175.800 -0.037 0.000 1.097 25 F CA -0.563 57.398 58.000 -0.064 0.000 1.076 25 F CB 1.469 40.397 39.000 -0.121 0.000 1.162 25 F HN 0.641 nan 8.300 nan 0.000 0.495 26 K N 1.377 121.879 120.400 0.169 0.000 2.556 26 K HA 0.360 4.681 4.320 0.002 0.000 0.274 26 K C -1.393 175.244 176.600 0.061 0.000 0.966 26 K CA -0.789 55.551 56.287 0.089 0.000 0.865 26 K CB 2.183 34.724 32.500 0.069 0.000 1.444 26 K HN 0.760 nan 8.250 nan 0.000 0.433 27 E N 2.073 122.298 120.200 0.041 0.000 2.249 27 E HA 0.413 4.764 4.350 0.002 0.000 0.280 27 E C -1.222 175.405 176.600 0.045 0.000 1.016 27 E CA -0.814 55.606 56.400 0.034 0.000 0.830 27 E CB 1.601 31.314 29.700 0.020 0.000 1.081 27 E HN 0.163 nan 8.360 nan 0.000 0.395 28 V N 3.956 123.916 119.914 0.077 0.000 2.540 28 V HA 0.402 4.523 4.120 0.002 0.000 0.302 28 V C -0.361 175.823 176.094 0.149 0.000 1.035 28 V CA -0.807 61.571 62.300 0.129 0.000 0.873 28 V CB 1.566 33.509 31.823 0.201 0.000 0.992 28 V HN 0.819 nan 8.190 nan 0.000 0.428 29 K N 3.745 124.190 120.400 0.075 0.000 2.435 29 K HA 0.539 4.860 4.320 0.002 0.000 0.251 29 K C 0.349 176.830 176.600 -0.198 0.000 0.954 29 K CA -0.830 55.421 56.287 -0.060 0.000 0.820 29 K CB 2.598 35.043 32.500 -0.092 0.000 1.292 29 K HN 0.354 nan 8.250 nan 0.000 0.436 30 L N 2.252 123.047 121.223 -0.714 0.000 2.079 30 L HA -0.210 4.131 4.340 0.002 0.000 0.210 30 L C 2.184 178.934 176.870 -0.200 0.000 1.081 30 L CA 2.627 57.062 54.840 -0.675 0.000 0.752 30 L CB -0.700 40.735 42.059 -1.041 0.000 0.896 30 L HN 0.924 nan 8.230 nan 0.000 0.433 31 S N -1.819 113.758 115.700 -0.204 0.000 2.469 31 S HA -0.168 4.303 4.470 0.002 0.000 0.238 31 S C 1.597 176.102 174.600 -0.158 0.000 0.998 31 S CA 0.967 59.085 58.200 -0.136 0.000 0.957 31 S CB -0.803 62.325 63.200 -0.120 0.000 0.764 31 S HN 0.522 nan 8.310 nan 0.000 0.514 32 D N 1.000 121.253 120.400 -0.246 0.000 2.221 32 D HA -0.077 4.564 4.640 0.002 0.000 0.204 32 D C 0.557 176.495 176.300 -0.604 0.000 0.982 32 D CA 1.089 54.820 54.000 -0.449 0.000 0.857 32 D CB -0.341 40.052 40.800 -0.678 0.000 0.934 32 D HN 0.652 nan 8.370 nan 0.000 0.475 33 Y N 0.886 121.154 120.300 -0.052 0.000 2.571 33 Y HA 0.109 4.660 4.550 0.002 0.000 0.275 33 Y C 0.619 176.504 175.900 -0.025 0.000 1.179 33 Y CA -0.552 57.535 58.100 -0.021 0.000 1.242 33 Y CB -0.297 38.161 38.460 -0.004 0.000 1.126 33 Y HN -0.146 nan 8.280 nan 0.000 0.524 34 K N -0.139 120.270 120.400 0.016 0.000 2.489 34 K HA 0.307 4.628 4.320 0.002 0.000 0.278 34 K C 1.188 177.806 176.600 0.030 0.000 1.000 34 K CA 0.822 57.115 56.287 0.011 0.000 1.012 34 K CB 0.403 32.888 32.500 -0.024 0.000 0.903 34 K HN 0.381 nan 8.250 nan 0.000 0.485 35 G N 1.736 110.558 108.800 0.037 0.000 2.199 35 G HA2 -0.278 3.683 3.960 0.002 0.000 0.254 35 G HA3 -0.278 3.683 3.960 0.002 0.000 0.254 35 G C -0.402 174.562 174.900 0.106 0.000 0.982 35 G CA 0.393 45.527 45.100 0.056 0.000 0.632 35 G HN 0.625 nan 8.290 nan 0.000 0.529 36 K N -0.588 119.892 120.400 0.135 0.000 2.267 36 K HA 0.604 4.925 4.320 0.002 0.000 0.246 36 K C -0.723 176.004 176.600 0.211 0.000 0.954 36 K CA -1.004 55.405 56.287 0.204 0.000 0.824 36 K CB 1.689 34.335 32.500 0.243 0.000 1.167 36 K HN 0.039 nan 8.250 nan 0.000 0.431 37 Y N 0.537 120.906 120.300 0.115 0.000 2.314 37 Y HA 0.203 4.754 4.550 0.001 0.000 0.334 37 Y C 0.138 176.081 175.900 0.071 0.000 1.266 37 Y CA -0.022 58.140 58.100 0.103 0.000 1.391 37 Y CB 1.101 39.642 38.460 0.134 0.000 1.306 37 Y HN 0.132 nan 8.280 nan 0.000 0.558 38 V N 2.976 122.961 119.914 0.118 0.000 2.686 38 V HA 0.331 4.452 4.120 0.002 0.000 0.306 38 V C -1.156 174.955 176.094 0.028 0.000 1.065 38 V CA -1.035 61.261 62.300 -0.005 0.000 0.894 38 V CB 1.894 33.659 31.823 -0.096 0.000 1.004 38 V HN 0.407 nan 8.190 nan 0.000 0.424 39 V N 5.910 125.787 119.914 -0.062 0.000 2.328 39 V HA 0.416 4.537 4.120 0.002 0.000 0.278 39 V C -0.362 175.630 176.094 -0.170 0.000 1.021 39 V CA -0.427 61.817 62.300 -0.092 0.000 0.838 39 V CB 1.392 33.077 31.823 -0.231 0.000 0.999 39 V HN 0.642 nan 8.190 nan 0.000 0.447 40 L N 8.139 129.303 121.223 -0.098 0.000 2.265 40 L HA 0.691 5.032 4.340 0.002 0.000 0.289 40 L C -0.692 176.116 176.870 -0.103 0.000 1.033 40 L CA -0.077 54.618 54.840 -0.243 0.000 0.814 40 L CB 0.766 42.626 42.059 -0.331 0.000 1.203 40 L HN 0.557 nan 8.230 nan 0.000 0.423 41 F N 3.376 123.108 119.950 -0.363 0.000 2.518 41 F HA 0.684 5.212 4.527 0.002 0.000 0.323 41 F C -1.231 174.494 175.800 -0.124 0.000 1.129 41 F CA -1.350 56.552 58.000 -0.163 0.000 0.920 41 F CB 0.468 39.321 39.000 -0.246 0.000 1.160 41 F HN 0.201 nan 8.300 nan 0.000 0.440 42 F N 3.753 123.740 119.950 0.062 0.000 2.375 42 F HA 0.577 5.105 4.527 0.002 0.000 0.333 42 F C -0.198 175.728 175.800 0.209 0.000 1.104 42 F CA -0.596 57.398 58.000 -0.009 0.000 1.149 42 F CB 1.165 40.185 39.000 0.033 0.000 1.190 42 F HN 0.628 nan 8.300 nan 0.000 0.533 43 Y N 0.874 121.313 120.300 0.232 0.000 2.562 43 Y HA 0.515 5.066 4.550 0.002 0.000 0.345 43 Y C -2.583 173.414 175.900 0.161 0.000 1.045 43 Y CA -2.756 55.481 58.100 0.228 0.000 1.028 43 Y CB 0.811 39.424 38.460 0.256 0.000 1.297 43 Y HN 0.221 nan 8.280 nan 0.000 0.463 44 P HA 0.001 nan 4.420 nan 0.000 0.213 44 P C -0.439 176.871 177.300 0.016 0.000 1.170 44 P CA 1.270 64.400 63.100 0.050 0.000 0.889 44 P CB 1.225 32.964 31.700 0.065 0.000 0.782 45 L N -0.867 120.445 121.223 0.147 0.000 2.526 45 L HA 0.346 4.687 4.340 0.002 0.000 0.263 45 L C -0.679 176.214 176.870 0.039 0.000 0.943 45 L CA -1.029 53.847 54.840 0.060 0.000 0.859 45 L CB 2.307 44.356 42.059 -0.017 0.000 1.313 45 L HN -0.268 nan 8.230 nan 0.000 0.406 46 D N 1.611 121.968 120.400 -0.071 0.000 2.378 46 D HA 0.254 4.895 4.640 0.002 0.000 0.238 46 D C 0.192 175.913 176.300 -0.966 0.000 1.180 46 D CA 0.580 54.124 54.000 -0.760 0.000 0.895 46 D CB 0.300 40.832 40.800 -0.447 0.000 1.192 46 D HN 0.361 nan 8.370 nan 0.000 0.438 47 F N -1.821 116.884 119.950 -2.075 0.000 3.074 47 F HA -0.274 4.254 4.527 0.002 0.000 0.289 47 F C 1.110 176.475 175.800 -0.726 0.000 0.863 47 F CA 0.894 58.217 58.000 -1.128 0.000 1.121 47 F CB -2.246 36.343 39.000 -0.686 0.000 1.169 47 F HN 0.361 nan 8.300 nan 0.000 0.570 48 T N -4.235 109.949 114.554 -0.616 0.000 2.619 48 T HA 0.768 5.119 4.350 0.002 0.000 0.244 48 T C 0.752 174.915 174.700 -0.895 0.000 0.893 48 T CA 0.029 61.511 62.100 -1.030 0.000 1.093 48 T CB 0.948 69.466 68.868 -0.583 0.000 1.567 48 T HN -0.145 nan 8.240 nan 0.000 0.549 49 F N -0.137 119.907 119.950 0.156 0.000 2.539 49 F HA 0.460 4.988 4.527 0.002 0.000 0.277 49 F C 1.409 177.283 175.800 0.123 0.000 0.925 49 F CA -0.508 57.574 58.000 0.136 0.000 1.193 49 F CB -0.816 38.242 39.000 0.098 0.000 1.128 49 F HN 0.213 nan 8.300 nan 0.000 0.740 53 T N -0.650 113.876 114.554 -0.046 0.000 2.833 53 T HA -0.068 4.283 4.350 0.002 0.000 0.269 53 T C 1.587 176.225 174.700 -0.103 0.000 1.054 53 T CA 1.838 63.902 62.100 -0.060 0.000 1.135 53 T CB -0.146 68.713 68.868 -0.015 0.000 0.869 53 T HN 0.314 nan 8.240 nan 0.000 0.466 54 E N 0.743 120.892 120.200 -0.084 0.000 2.051 54 E HA 0.075 4.426 4.350 0.002 0.000 0.189 54 E C 2.270 178.805 176.600 -0.110 0.000 0.979 54 E CA 1.050 57.377 56.400 -0.122 0.000 0.803 54 E CB -0.230 29.456 29.700 -0.024 0.000 0.761 54 E HN 0.532 nan 8.360 nan 0.000 0.451 55 I N 1.152 121.672 120.570 -0.083 0.000 2.179 55 I HA -0.281 3.890 4.170 0.002 0.000 0.242 55 I C 2.387 178.456 176.117 -0.080 0.000 1.088 55 I CA 1.154 62.437 61.300 -0.028 0.000 1.357 55 I CB -0.217 37.614 38.000 -0.283 0.000 1.051 55 I HN 0.085 nan 8.210 nan 0.000 0.409 56 I N 0.648 121.118 120.570 -0.167 0.000 2.226 56 I HA -0.273 3.898 4.170 0.002 0.000 0.245 56 I C 2.780 178.832 176.117 -0.109 0.000 1.100 56 I CA 1.279 62.493 61.300 -0.143 0.000 1.374 56 I CB -0.430 37.474 38.000 -0.160 0.000 1.057 56 I HN 0.184 nan 8.210 nan 0.000 0.413 57 A N 0.646 123.372 122.820 -0.156 0.000 1.902 57 A HA -0.212 4.109 4.320 0.002 0.000 0.217 57 A C 2.078 179.537 177.584 -0.208 0.000 1.181 57 A CA 1.604 53.514 52.037 -0.211 0.000 0.623 57 A CB -0.943 17.863 19.000 -0.324 0.000 0.818 57 A HN 0.325 nan 8.150 nan 0.000 0.443 58 F N 0.026 119.872 119.950 -0.173 0.000 2.186 58 F HA -0.094 4.434 4.527 0.002 0.000 0.299 58 F C 2.963 178.721 175.800 -0.069 0.000 1.090 58 F CA 1.357 59.255 58.000 -0.170 0.000 1.307 58 F CB -0.519 38.257 39.000 -0.373 0.000 1.019 58 F HN 0.270 nan 8.300 nan 0.000 0.489 59 S N 0.119 115.883 115.700 0.107 0.000 2.368 59 S HA -0.181 4.290 4.470 0.002 0.000 0.224 59 S C 2.048 176.675 174.600 0.045 0.000 1.029 59 S CA 1.591 59.825 58.200 0.056 0.000 0.988 59 S CB -0.349 62.846 63.200 -0.009 0.000 0.838 59 S HN 0.311 nan 8.310 nan 0.000 0.462 60 N N 1.328 120.035 118.700 0.012 0.000 2.223 60 N HA 0.017 4.758 4.740 0.002 0.000 0.185 60 N C 1.249 176.785 175.510 0.043 0.000 1.016 60 N CA 0.827 53.881 53.050 0.007 0.000 0.863 60 N CB -0.235 38.236 38.487 -0.027 0.000 0.983 60 N HN 0.378 nan 8.380 nan 0.000 0.429 61 R N 0.247 120.799 120.500 0.088 0.000 2.388 61 R HA 0.334 4.675 4.340 0.002 0.000 0.247 61 R C 1.326 177.811 176.300 0.307 0.000 0.931 61 R CA -0.049 56.145 56.100 0.157 0.000 1.082 61 R CB -0.193 30.207 30.300 0.167 0.000 1.135 61 R HN 0.110 nan 8.270 nan 0.000 0.525 62 A N 1.329 124.295 122.820 0.242 0.000 1.940 62 A HA -0.172 4.149 4.320 0.002 0.000 0.219 62 A C 1.926 179.663 177.584 0.255 0.000 1.176 62 A CA 1.243 53.436 52.037 0.259 0.000 0.631 62 A CB -0.094 18.989 19.000 0.139 0.000 0.814 62 A HN 0.078 nan 8.150 nan 0.000 0.446 63 E N 0.284 120.583 120.200 0.165 0.000 2.204 63 E HA -0.130 4.221 4.350 0.002 0.000 0.194 63 E C 1.253 177.917 176.600 0.107 0.000 0.989 63 E CA 0.907 57.379 56.400 0.120 0.000 0.824 63 E CB -0.300 29.443 29.700 0.072 0.000 0.756 63 E HN 0.573 nan 8.360 nan 0.000 0.477 64 D N -0.522 119.933 120.400 0.091 0.000 2.144 64 D HA -0.118 4.523 4.640 0.002 0.000 0.200 64 D C 1.745 178.002 176.300 -0.072 0.000 0.978 64 D CA 0.701 54.682 54.000 -0.032 0.000 0.833 64 D CB -0.271 40.452 40.800 -0.128 0.000 0.961 64 D HN 0.210 nan 8.370 nan 0.000 0.470 65 F N 1.114 121.108 119.950 0.073 0.000 2.149 65 F HA 0.055 4.583 4.527 0.002 0.000 0.294 65 F C 2.539 178.388 175.800 0.080 0.000 1.095 65 F CA 0.676 58.729 58.000 0.088 0.000 1.276 65 F CB -0.153 38.915 39.000 0.113 0.000 1.023 65 F HN -0.215 nan 8.300 nan 0.000 0.480 66 R N 0.608 121.264 120.500 0.260 0.000 2.120 66 R HA -0.148 4.193 4.340 0.002 0.000 0.234 66 R C 1.950 178.324 176.300 0.125 0.000 1.123 66 R CA 1.198 57.404 56.100 0.176 0.000 0.975 66 R CB -0.461 29.925 30.300 0.143 0.000 0.866 66 R HN 0.303 nan 8.270 nan 0.000 0.446 67 K N 0.664 121.120 120.400 0.094 0.000 2.211 67 K HA -0.098 4.223 4.320 0.002 0.000 0.204 67 K C 1.688 178.326 176.600 0.063 0.000 1.047 67 K CA 0.999 57.323 56.287 0.062 0.000 0.935 67 K CB -0.026 32.494 32.500 0.034 0.000 0.728 67 K HN 0.217 nan 8.250 nan 0.000 0.452 68 L N -0.432 120.834 121.223 0.073 0.000 2.592 68 L HA 0.161 4.502 4.340 0.002 0.000 0.227 68 L C 0.864 177.794 176.870 0.099 0.000 1.127 68 L CA 0.122 55.003 54.840 0.069 0.000 0.884 68 L CB 0.024 42.110 42.059 0.046 0.000 1.065 68 L HN 0.345 nan 8.230 nan 0.000 0.457 69 G N 0.388 109.264 108.800 0.127 0.000 2.182 69 G HA2 -0.289 3.672 3.960 0.002 0.000 0.248 69 G HA3 -0.289 3.672 3.960 0.002 0.000 0.248 69 G C -0.119 174.907 174.900 0.211 0.000 1.042 69 G CA 0.106 45.298 45.100 0.153 0.000 0.775 69 G HN 0.381 nan 8.290 nan 0.000 0.501 70 C N 0.691 120.129 119.300 0.230 0.000 2.369 70 C HA 0.769 5.230 4.460 0.002 0.000 0.322 70 C C -0.094 175.028 174.990 0.219 0.000 1.258 70 C CA -0.967 58.219 59.018 0.280 0.000 1.487 70 C CB 1.277 29.238 27.740 0.369 0.000 2.165 70 C HN 0.426 nan 8.230 nan 0.000 0.483 71 E N 3.577 123.847 120.200 0.117 0.000 2.191 71 E HA 0.482 4.833 4.350 0.002 0.000 0.278 71 E C -0.800 175.712 176.600 -0.147 0.000 0.972 71 E CA -0.273 56.128 56.400 0.001 0.000 0.804 71 E CB 2.078 31.737 29.700 -0.069 0.000 1.110 71 E HN 0.575 nan 8.360 nan 0.000 0.394 72 V N 4.154 123.960 119.914 -0.181 0.000 2.435 72 V HA 0.434 4.555 4.120 0.002 0.000 0.290 72 V C -0.006 175.943 176.094 -0.242 0.000 1.030 72 V CA -0.638 61.485 62.300 -0.295 0.000 0.881 72 V CB 1.109 32.697 31.823 -0.391 0.000 0.983 72 V HN 0.429 nan 8.190 nan 0.000 0.445 73 L N 4.231 125.266 121.223 -0.313 0.000 2.409 73 L HA 0.746 5.087 4.340 0.002 0.000 0.272 73 L C 0.447 176.884 176.870 -0.722 0.000 0.980 73 L CA -0.442 54.161 54.840 -0.395 0.000 0.826 73 L CB 2.008 43.818 42.059 -0.415 0.000 1.268 73 L HN 0.746 nan 8.230 nan 0.000 0.407 74 G N 1.475 109.769 108.800 -0.844 0.000 2.410 74 G HA2 0.619 4.580 3.960 0.002 0.000 0.330 74 G HA3 0.619 4.580 3.960 0.002 0.000 0.330 74 G C -1.361 173.069 174.900 -0.782 0.000 1.142 74 G CA -0.538 43.698 45.100 -1.440 0.000 0.902 74 G HN 0.381 nan 8.290 nan 0.000 0.491 75 V N 0.660 120.127 119.914 -0.745 0.000 2.891 75 V HA 0.830 4.951 4.120 0.002 0.000 0.304 75 V C -0.443 175.234 176.094 -0.695 0.000 1.171 75 V CA 0.092 62.013 62.300 -0.631 0.000 0.943 75 V CB 1.945 33.221 31.823 -0.913 0.000 1.037 75 V HN 1.522 nan 8.190 nan 0.000 0.427 76 S N 3.928 119.311 115.700 -0.528 0.000 2.685 76 S HA 0.550 5.021 4.470 0.002 0.000 0.282 76 S C 0.736 175.222 174.600 -0.190 0.000 1.159 76 S CA -0.008 57.871 58.200 -0.535 0.000 0.833 76 S CB 1.248 63.912 63.200 -0.893 0.000 1.151 76 S HN 2.006 nan 8.310 nan 0.000 0.485 77 V N -1.555 118.275 119.914 -0.140 0.000 3.141 77 V HA 0.129 4.250 4.120 0.002 0.000 0.265 77 V C 0.338 176.369 176.094 -0.105 0.000 1.126 77 V CA 0.695 62.942 62.300 -0.088 0.000 1.141 77 V CB -1.339 30.446 31.823 -0.062 0.000 0.743 77 V HN 0.747 nan 8.190 nan 0.000 0.492 78 D N 2.441 122.773 120.400 -0.114 0.000 2.382 78 D HA 0.195 4.836 4.640 0.002 0.000 0.240 78 D C 0.723 176.809 176.300 -0.356 0.000 1.146 78 D CA 0.922 54.824 54.000 -0.163 0.000 0.897 78 D CB 1.448 42.201 40.800 -0.078 0.000 1.197 78 D HN 0.617 nan 8.370 nan 0.000 0.432 79 S N 0.478 116.021 115.700 -0.260 0.000 2.624 79 S HA -0.048 4.423 4.470 0.002 0.000 0.263 79 S C 1.273 175.576 174.600 -0.495 0.000 1.287 79 S CA -0.544 57.492 58.200 -0.273 0.000 0.990 79 S CB 1.349 64.542 63.200 -0.011 0.000 0.950 79 S HN 0.526 nan 8.310 nan 0.000 0.561 80 Q N 0.459 119.945 119.800 -0.523 0.000 2.224 80 Q HA -0.123 4.218 4.340 0.002 0.000 0.203 80 Q C 1.470 177.220 176.000 -0.416 0.000 0.970 80 Q CA 1.463 56.911 55.803 -0.592 0.000 0.865 80 Q CB -0.742 27.358 28.738 -1.063 0.000 0.922 80 Q HN 0.783 nan 8.270 nan 0.000 0.445 81 F N 2.114 121.977 119.950 -0.144 0.000 2.146 81 F HA -0.050 4.479 4.527 0.002 0.000 0.298 81 F C 2.528 178.422 175.800 0.156 0.000 1.096 81 F CA 1.579 59.643 58.000 0.106 0.000 1.275 81 F CB -0.755 38.282 39.000 0.061 0.000 1.008 81 F HN 0.021 nan 8.300 nan 0.000 0.480 82 T N -1.481 113.222 114.554 0.249 0.000 2.777 82 T HA -0.161 4.190 4.350 0.002 0.000 0.266 82 T C 1.733 176.650 174.700 0.363 0.000 1.040 82 T CA 1.525 63.790 62.100 0.276 0.000 1.141 82 T CB -0.344 68.618 68.868 0.157 0.000 0.868 82 T HN 0.212 nan 8.240 nan 0.000 0.444 83 H N 0.663 119.867 119.070 0.223 0.000 2.321 83 H HA 0.036 4.593 4.556 0.002 0.000 0.300 83 H C 2.198 177.674 175.328 0.247 0.000 1.087 83 H CA 0.897 57.089 56.048 0.241 0.000 1.319 83 H CB -0.866 28.992 29.762 0.161 0.000 1.379 83 H HN 0.168 nan 8.280 nan 0.000 0.501 84 L N 0.801 122.256 121.223 0.386 0.000 2.046 84 L HA -0.066 4.275 4.340 0.002 0.000 0.208 84 L C 2.415 179.460 176.870 0.291 0.000 1.077 84 L CA 1.800 56.825 54.840 0.309 0.000 0.747 84 L CB -0.890 41.376 42.059 0.345 0.000 0.896 84 L HN 0.208 nan 8.230 nan 0.000 0.432 85 A N -1.653 121.383 122.820 0.359 0.000 1.972 85 A HA -0.248 4.073 4.320 0.002 0.000 0.219 85 A C 2.100 179.963 177.584 0.465 0.000 1.169 85 A CA 1.521 53.792 52.037 0.390 0.000 0.635 85 A CB -1.238 18.024 19.000 0.437 0.000 0.810 85 A HN 0.709 nan 8.150 nan 0.000 0.446 86 W N 0.438 121.803 121.300 0.108 0.000 2.418 86 W HA 0.003 4.664 4.660 0.002 0.000 0.292 86 W C 1.789 178.240 176.519 -0.115 0.000 1.213 86 W CA 0.772 57.957 57.345 -0.267 0.000 1.283 86 W CB -0.448 28.647 29.460 -0.608 0.000 1.119 86 W HN 0.312 nan 8.180 nan 0.000 0.542 87 I N 0.879 121.502 120.570 0.088 0.000 2.394 87 I HA -0.306 3.865 4.170 0.002 0.000 0.251 87 I C 1.464 177.593 176.117 0.019 0.000 1.136 87 I CA 1.145 62.427 61.300 -0.030 0.000 1.425 87 I CB -0.518 37.490 38.000 0.013 0.000 1.079 87 I HN -0.146 nan 8.210 nan 0.000 0.425 88 N N 0.352 119.113 118.700 0.102 0.000 2.449 88 N HA 0.017 4.758 4.740 0.002 0.000 0.191 88 N C -0.043 175.542 175.510 0.125 0.000 1.161 88 N CA 0.433 53.544 53.050 0.103 0.000 0.863 88 N CB 0.059 38.622 38.487 0.126 0.000 0.980 88 N HN 0.196 nan 8.380 nan 0.000 0.458 89 T N 2.474 117.117 114.554 0.148 0.000 2.767 89 T HA 0.340 4.691 4.350 0.002 0.000 0.284 89 T C -2.520 172.230 174.700 0.084 0.000 0.973 89 T CA -1.480 60.728 62.100 0.179 0.000 0.996 89 T CB 2.212 71.289 68.868 0.349 0.000 0.927 89 T HN -0.057 nan 8.240 nan 0.000 0.456 90 P HA 0.205 nan 4.420 nan 0.000 0.269 90 P C 0.684 177.996 177.300 0.019 0.000 1.215 90 P CA -0.312 62.808 63.100 0.034 0.000 0.780 90 P CB 0.780 32.506 31.700 0.044 0.000 0.898 91 R N 1.548 122.036 120.500 -0.019 0.000 2.120 91 R HA -0.162 4.179 4.340 0.002 0.000 0.234 91 R C 1.623 177.931 176.300 0.013 0.000 1.123 91 R CA 1.576 57.655 56.100 -0.035 0.000 0.975 91 R CB -0.421 29.841 30.300 -0.062 0.000 0.866 91 R HN 0.441 nan 8.270 nan 0.000 0.446 92 K N 0.846 121.262 120.400 0.026 0.000 2.280 92 K HA -0.111 4.210 4.320 0.002 0.000 0.202 92 K C 1.079 177.721 176.600 0.069 0.000 1.047 92 K CA 1.155 57.467 56.287 0.041 0.000 0.942 92 K CB 0.048 32.569 32.500 0.034 0.000 0.739 92 K HN 0.288 nan 8.250 nan 0.000 0.457 93 E N -0.245 120.009 120.200 0.090 0.000 2.444 93 E HA 0.151 4.502 4.350 0.002 0.000 0.191 93 E C 0.301 177.011 176.600 0.183 0.000 1.041 93 E CA 0.167 56.644 56.400 0.128 0.000 0.883 93 E CB 0.388 30.169 29.700 0.135 0.000 1.024 93 E HN 0.426 nan 8.360 nan 0.000 0.470 94 G N 1.089 109.989 108.800 0.167 0.000 2.141 94 G HA2 -0.243 3.718 3.960 0.002 0.000 0.242 94 G HA3 -0.243 3.718 3.960 0.002 0.000 0.242 94 G C 0.516 175.588 174.900 0.287 0.000 0.982 94 G CA -0.215 45.023 45.100 0.231 0.000 0.662 94 G HN 0.481 nan 8.290 nan 0.000 0.527 95 G N -1.185 107.703 108.800 0.147 0.000 2.543 95 G HA2 0.604 4.565 3.960 0.002 0.000 0.290 95 G HA3 0.604 4.565 3.960 0.002 0.000 0.290 95 G C 1.086 175.716 174.900 -0.450 0.000 1.310 95 G CA -0.308 44.775 45.100 -0.027 0.000 1.025 95 G HN 0.469 nan 8.290 nan 0.000 0.502 96 L N 0.128 120.910 121.223 -0.735 0.000 2.463 96 L HA 0.277 4.618 4.340 0.002 0.000 0.219 96 L C 1.727 178.402 176.870 -0.325 0.000 1.088 96 L CA 0.652 55.094 54.840 -0.662 0.000 0.849 96 L CB -0.723 40.836 42.059 -0.834 0.000 1.012 96 L HN 0.956 nan 8.230 nan 0.000 0.468 97 G N 0.783 109.457 108.800 -0.210 0.000 2.749 97 G HA2 -0.232 3.729 3.960 0.002 0.000 0.242 97 G HA3 -0.232 3.729 3.960 0.002 0.000 0.242 97 G C -2.582 172.256 174.900 -0.105 0.000 1.364 97 G CA -0.972 44.062 45.100 -0.110 0.000 0.888 97 G HN 0.056 nan 8.290 nan 0.000 0.566 98 P HA 0.362 nan 4.420 nan 0.000 0.264 98 P C 0.077 177.336 177.300 -0.068 0.000 1.183 98 P CA 0.141 63.210 63.100 -0.052 0.000 0.763 98 P CB 0.443 32.124 31.700 -0.033 0.000 0.807 99 L N 3.218 124.404 121.223 -0.061 0.000 2.362 99 L HA 0.367 4.708 4.340 0.002 0.000 0.271 99 L C 0.977 177.830 176.870 -0.029 0.000 1.002 99 L CA -0.527 54.275 54.840 -0.063 0.000 0.818 99 L CB 2.159 44.164 42.059 -0.089 0.000 1.298 99 L HN 0.238 nan 8.230 nan 0.000 0.420 100 N N 2.387 121.078 118.700 -0.014 0.000 2.214 100 N HA 0.264 5.005 4.740 0.002 0.000 0.214 100 N C -0.674 174.848 175.510 0.020 0.000 1.132 100 N CA -0.024 53.032 53.050 0.010 0.000 0.856 100 N CB 0.204 38.705 38.487 0.023 0.000 1.020 100 N HN 0.495 nan 8.380 nan 0.000 0.509 101 I N -3.533 117.040 120.570 0.004 0.000 2.865 101 I HA 0.684 4.855 4.170 0.002 0.000 0.302 101 I C -2.790 173.310 176.117 -0.030 0.000 1.140 101 I CA -2.592 58.706 61.300 -0.003 0.000 1.021 101 I CB 2.150 40.152 38.000 0.004 0.000 1.233 101 I HN -0.287 nan 8.210 nan 0.000 0.427 102 P HA 0.283 nan 4.420 nan 0.000 0.271 102 P C -1.091 176.138 177.300 -0.119 0.000 1.216 102 P CA -0.183 62.892 63.100 -0.041 0.000 0.776 102 P CB 0.674 32.367 31.700 -0.011 0.000 0.881 103 L N 4.087 125.242 121.223 -0.114 0.000 2.318 103 L HA 0.318 4.659 4.340 0.002 0.000 0.277 103 L C -0.935 175.887 176.870 -0.079 0.000 1.008 103 L CA -0.436 54.271 54.840 -0.221 0.000 0.846 103 L CB 0.573 42.415 42.059 -0.362 0.000 1.220 103 L HN 0.181 nan 8.230 nan 0.000 0.423 104 L N 3.780 124.929 121.223 -0.123 0.000 2.350 104 L HA 0.652 4.993 4.340 0.002 0.000 0.275 104 L C 0.440 177.360 176.870 0.084 0.000 1.099 104 L CA 0.011 54.819 54.840 -0.053 0.000 0.808 104 L CB 1.305 43.240 42.059 -0.206 0.000 1.149 104 L HN 0.676 nan 8.230 nan 0.000 0.442 105 A N 1.344 124.169 122.820 0.008 0.000 2.249 105 A HA 0.406 4.727 4.320 0.002 0.000 0.314 105 A C -0.188 177.337 177.584 -0.099 0.000 1.290 105 A CA -0.374 51.607 52.037 -0.094 0.000 0.893 105 A CB -0.007 18.849 19.000 -0.240 0.000 1.165 105 A HN 0.670 nan 8.150 nan 0.000 0.530 106 D N 3.122 123.466 120.400 -0.093 0.000 3.139 106 D HA 0.251 4.892 4.640 0.002 0.000 0.268 106 D C 0.960 177.232 176.300 -0.048 0.000 1.322 106 D CA -0.068 53.897 54.000 -0.058 0.000 0.940 106 D CB 0.094 40.875 40.800 -0.033 0.000 1.050 106 D HN 0.137 nan 8.370 nan 0.000 0.503 107 V N 0.506 120.383 119.914 -0.061 0.000 2.626 107 V HA -0.185 3.937 4.120 0.002 0.000 0.252 107 V C 2.539 178.615 176.094 -0.029 0.000 1.067 107 V CA 2.153 64.422 62.300 -0.052 0.000 1.081 107 V CB -0.783 31.006 31.823 -0.056 0.000 0.686 107 V HN 0.619 nan 8.190 nan 0.000 0.468 108 T N -3.130 111.413 114.554 -0.018 0.000 3.113 108 T HA -0.016 4.335 4.350 0.002 0.000 0.256 108 T C 1.281 175.980 174.700 -0.001 0.000 1.131 108 T CA 0.437 62.533 62.100 -0.007 0.000 1.074 108 T CB -0.110 68.758 68.868 0.001 0.000 0.944 108 T HN 0.339 nan 8.240 nan 0.000 0.516 109 R N -0.742 119.759 120.500 0.003 0.000 3.994 109 R HA -0.159 4.182 4.340 0.002 0.000 0.403 109 R C 1.277 177.596 176.300 0.031 0.000 1.126 109 R CA 0.978 57.086 56.100 0.014 0.000 1.143 109 R CB -2.122 28.178 30.300 -0.000 0.000 1.695 109 R HN 0.441 nan 8.270 nan 0.000 0.555 110 R N 0.744 121.267 120.500 0.038 0.000 2.081 110 R HA 0.028 4.369 4.340 0.002 0.000 0.235 110 R C 1.441 177.801 176.300 0.099 0.000 1.131 110 R CA 1.836 57.968 56.100 0.053 0.000 0.960 110 R CB -0.354 29.977 30.300 0.051 0.000 0.856 110 R HN 0.320 nan 8.270 nan 0.000 0.436 111 L N -0.090 121.216 121.223 0.137 0.000 2.072 111 L HA 0.002 4.343 4.340 0.002 0.000 0.205 111 L C 2.312 179.361 176.870 0.298 0.000 1.079 111 L CA 1.733 56.725 54.840 0.254 0.000 0.752 111 L CB -0.659 41.497 42.059 0.162 0.000 0.906 111 L HN 0.108 nan 8.230 nan 0.000 0.436 112 S N -0.761 115.052 115.700 0.189 0.000 2.368 112 S HA -0.171 4.300 4.470 0.002 0.000 0.224 112 S C 1.875 176.427 174.600 -0.080 0.000 1.029 112 S CA 1.179 59.344 58.200 -0.059 0.000 0.988 112 S CB -0.217 62.974 63.200 -0.014 0.000 0.838 112 S HN 0.484 nan 8.310 nan 0.000 0.462 113 E N 0.941 121.136 120.200 -0.008 0.000 2.072 113 E HA -0.142 4.209 4.350 0.002 0.000 0.191 113 E C 1.476 178.052 176.600 -0.040 0.000 0.985 113 E CA 1.119 57.507 56.400 -0.021 0.000 0.801 113 E CB -0.149 29.547 29.700 -0.006 0.000 0.750 113 E HN 0.341 nan 8.360 nan 0.000 0.452 114 D N -0.180 120.210 120.400 -0.015 0.000 2.178 114 D HA -0.133 4.508 4.640 0.002 0.000 0.201 114 D C 1.050 177.180 176.300 -0.284 0.000 0.980 114 D CA 1.075 55.015 54.000 -0.100 0.000 0.842 114 D CB -0.049 40.725 40.800 -0.043 0.000 0.948 114 D HN 0.255 nan 8.370 nan 0.000 0.472 115 Y N -0.313 119.839 120.300 -0.246 0.000 2.457 115 Y HA 0.270 4.822 4.550 0.002 0.000 0.263 115 Y C 1.606 177.335 175.900 -0.285 0.000 1.164 115 Y CA 0.182 58.016 58.100 -0.443 0.000 1.274 115 Y CB 0.555 38.549 38.460 -0.777 0.000 1.097 115 Y HN -0.022 nan 8.280 nan 0.000 0.523 116 G N 0.764 109.503 108.800 -0.102 0.000 2.249 116 G HA2 -0.292 3.669 3.960 0.002 0.000 0.273 116 G HA3 -0.292 3.669 3.960 0.002 0.000 0.273 116 G C 0.608 175.514 174.900 0.011 0.000 1.036 116 G CA 0.730 45.809 45.100 -0.034 0.000 0.824 116 G HN 0.589 nan 8.290 nan 0.000 0.504 117 V N -3.027 116.855 119.914 -0.054 0.000 3.427 117 V HA 0.653 4.774 4.120 0.002 0.000 0.305 117 V C 0.895 177.033 176.094 0.074 0.000 1.412 117 V CA -0.053 62.263 62.300 0.026 0.000 1.086 117 V CB 0.514 32.273 31.823 -0.107 0.000 0.964 117 V HN 0.459 nan 8.190 nan 0.000 0.439 118 L N 2.349 123.582 121.223 0.017 0.000 2.361 118 L HA 0.356 4.697 4.340 0.002 0.000 0.278 118 L C 0.564 177.458 176.870 0.039 0.000 1.113 118 L CA 0.220 55.060 54.840 -0.000 0.000 0.849 118 L CB 0.671 42.721 42.059 -0.016 0.000 1.155 118 L HN 0.325 nan 8.230 nan 0.000 0.452 119 K N 3.669 124.016 120.400 -0.089 0.000 2.171 119 K HA 0.081 4.402 4.320 0.002 0.000 0.274 119 K C 0.876 177.438 176.600 -0.065 0.000 1.110 119 K CA -0.007 56.188 56.287 -0.153 0.000 0.952 119 K CB 0.505 32.667 32.500 -0.564 0.000 1.309 119 K HN 0.839 nan 8.250 nan 0.000 0.414 120 T N 2.341 116.898 114.554 0.005 0.000 2.699 120 T HA -0.193 4.158 4.350 0.002 0.000 0.268 120 T C 1.107 175.802 174.700 -0.008 0.000 1.036 120 T CA 2.089 64.190 62.100 0.002 0.000 1.147 120 T CB -0.196 68.684 68.868 0.020 0.000 0.862 120 T HN 0.789 nan 8.240 nan 0.000 0.446 121 D N 0.753 121.150 120.400 -0.005 0.000 2.348 121 D HA -0.071 4.571 4.640 0.002 0.000 0.216 121 D C 1.464 177.752 176.300 -0.021 0.000 0.970 121 D CA 0.821 54.817 54.000 -0.007 0.000 0.889 121 D CB -0.241 40.563 40.800 0.006 0.000 0.912 121 D HN 0.475 nan 8.370 nan 0.000 0.524 122 E N -1.114 119.060 120.200 -0.043 0.000 2.541 122 E HA 0.258 4.609 4.350 0.002 0.000 0.219 122 E C 1.035 177.604 176.600 -0.052 0.000 0.922 122 E CA 0.265 56.636 56.400 -0.048 0.000 1.095 122 E CB 0.880 30.540 29.700 -0.067 0.000 1.112 122 E HN 0.292 nan 8.360 nan 0.000 0.516 123 G N 2.705 111.473 108.800 -0.054 0.000 2.160 123 G HA2 -0.272 3.689 3.960 0.002 0.000 0.251 123 G HA3 -0.272 3.689 3.960 0.002 0.000 0.251 123 G C 0.256 175.121 174.900 -0.058 0.000 1.008 123 G CA 0.851 45.923 45.100 -0.046 0.000 0.724 123 G HN 0.379 nan 8.290 nan 0.000 0.514 124 I N -2.974 117.544 120.570 -0.085 0.000 2.785 124 I HA 0.900 5.071 4.170 0.002 0.000 0.302 124 I C 0.270 176.315 176.117 -0.120 0.000 1.069 124 I CA -1.219 60.026 61.300 -0.090 0.000 1.045 124 I CB 2.161 40.108 38.000 -0.089 0.000 1.236 124 I HN 0.383 nan 8.210 nan 0.000 0.429 125 A N 3.661 126.440 122.820 -0.069 0.000 2.354 125 A HA 0.501 4.822 4.320 0.002 0.000 0.269 125 A C -0.698 176.866 177.584 -0.033 0.000 1.109 125 A CA -0.141 51.875 52.037 -0.034 0.000 0.800 125 A CB 0.043 19.091 19.000 0.081 0.000 1.045 125 A HN 0.628 nan 8.150 nan 0.000 0.489 126 Y N 0.538 120.859 120.300 0.036 0.000 2.394 126 Y HA 0.110 4.662 4.550 0.002 0.000 0.351 126 Y C 1.467 177.441 175.900 0.124 0.000 1.272 126 Y CA 0.665 58.807 58.100 0.069 0.000 1.508 126 Y CB 0.516 39.001 38.460 0.041 0.000 1.369 126 Y HN 0.573 nan 8.280 nan 0.000 0.639 127 R N 1.438 122.148 120.500 0.350 0.000 3.247 127 R HA 0.188 4.529 4.340 0.002 0.000 0.212 127 R C -0.141 176.292 176.300 0.223 0.000 1.604 127 R CA -0.114 56.164 56.100 0.295 0.000 1.279 127 R CB -0.719 29.730 30.300 0.247 0.000 1.277 127 R HN 0.709 nan 8.270 nan 0.000 0.669 128 G N 2.069 111.019 108.800 0.250 0.000 2.335 128 G HA2 0.450 4.411 3.960 0.002 0.000 0.316 128 G HA3 0.450 4.411 3.960 0.002 0.000 0.316 128 G C -0.974 173.966 174.900 0.067 0.000 1.129 128 G CA -0.541 44.595 45.100 0.060 0.000 0.899 128 G HN 0.385 nan 8.290 nan 0.000 0.448 129 L N 1.972 123.021 121.223 -0.289 0.000 2.365 129 L HA 0.879 5.220 4.340 0.002 0.000 0.273 129 L C -1.568 175.008 176.870 -0.490 0.000 1.000 129 L CA -0.999 53.757 54.840 -0.141 0.000 0.819 129 L CB 1.613 43.683 42.059 0.018 0.000 1.284 129 L HN 0.394 nan 8.230 nan 0.000 0.418 130 F N 4.912 124.932 119.950 0.117 0.000 2.547 130 F HA 0.544 5.072 4.527 0.001 0.000 0.316 130 F C -0.291 175.552 175.800 0.071 0.000 1.121 130 F CA -0.455 57.615 58.000 0.117 0.000 0.911 130 F CB 1.960 41.063 39.000 0.173 0.000 1.179 130 F HN 0.202 nan 8.300 nan 0.000 0.443 131 I N 4.835 125.521 120.570 0.194 0.000 2.339 131 I HA 0.451 4.622 4.170 0.002 0.000 0.290 131 I C -0.674 175.472 176.117 0.047 0.000 0.994 131 I CA -0.422 60.962 61.300 0.140 0.000 1.191 131 I CB 1.328 39.423 38.000 0.159 0.000 1.343 131 I HN 0.433 nan 8.210 nan 0.000 0.458 132 I N 5.497 126.069 120.570 0.004 0.000 2.433 132 I HA 0.263 4.434 4.170 0.002 0.000 0.292 132 I C -0.350 175.499 176.117 -0.445 0.000 1.001 132 I CA -0.776 60.454 61.300 -0.116 0.000 1.119 132 I CB 1.786 39.791 38.000 0.008 0.000 1.289 132 I HN 0.568 nan 8.210 nan 0.000 0.438 133 D N 4.090 124.119 120.400 -0.618 0.000 2.478 133 D HA 0.166 4.807 4.640 0.002 0.000 0.269 133 D C 1.303 177.274 176.300 -0.548 0.000 1.232 133 D CA -0.516 52.766 54.000 -1.197 0.000 1.059 133 D CB 0.547 40.836 40.800 -0.851 0.000 1.104 133 D HN 0.569 nan 8.370 nan 0.000 0.566 134 G N -1.235 107.356 108.800 -0.348 0.000 2.534 134 G HA2 -0.197 3.764 3.960 0.002 0.000 0.217 134 G HA3 -0.197 3.764 3.960 0.002 0.000 0.217 134 G C 1.011 175.877 174.900 -0.056 0.000 1.128 134 G CA 0.143 45.201 45.100 -0.070 0.000 0.784 134 G HN 0.464 nan 8.290 nan 0.000 0.542 135 K N 0.024 120.374 120.400 -0.084 0.000 2.458 135 K HA 0.268 4.589 4.320 0.002 0.000 0.194 135 K C 1.497 178.057 176.600 -0.066 0.000 1.024 135 K CA 0.315 56.568 56.287 -0.056 0.000 1.108 135 K CB 0.347 32.821 32.500 -0.043 0.000 0.846 135 K HN 0.244 nan 8.250 nan 0.000 0.518 136 G N 1.184 109.932 108.800 -0.086 0.000 2.148 136 G HA2 -0.236 3.725 3.960 0.002 0.000 0.254 136 G HA3 -0.236 3.725 3.960 0.002 0.000 0.254 136 G C 0.099 174.959 174.900 -0.067 0.000 0.981 136 G CA -0.031 45.029 45.100 -0.067 0.000 0.670 136 G HN 0.143 nan 8.290 nan 0.000 0.528 137 V N 1.173 121.028 119.914 -0.098 0.000 2.509 137 V HA 0.595 4.716 4.120 0.002 0.000 0.284 137 V C 0.831 176.869 176.094 -0.092 0.000 1.047 137 V CA -0.769 61.483 62.300 -0.081 0.000 0.952 137 V CB 1.639 33.417 31.823 -0.075 0.000 0.988 137 V HN 0.449 nan 8.190 nan 0.000 0.469 138 L N 6.521 127.718 121.223 -0.044 0.000 2.410 138 L HA 0.346 4.687 4.340 0.002 0.000 0.273 138 L C 1.106 177.924 176.870 -0.087 0.000 1.152 138 L CA 0.728 55.560 54.840 -0.013 0.000 0.855 138 L CB 0.385 42.479 42.059 0.058 0.000 1.129 138 L HN 0.537 nan 8.230 nan 0.000 0.463 139 R N 2.359 122.747 120.500 -0.187 0.000 2.394 139 R HA 0.325 4.666 4.340 0.002 0.000 0.220 139 R C -0.269 175.810 176.300 -0.368 0.000 0.887 139 R CA 0.062 55.898 56.100 -0.439 0.000 1.034 139 R CB 0.199 29.871 30.300 -1.046 0.000 1.179 139 R HN 0.645 nan 8.270 nan 0.000 0.561 140 Q N 0.450 120.178 119.800 -0.121 0.000 2.386 140 Q HA 0.436 4.777 4.340 0.002 0.000 0.274 140 Q C -1.602 174.440 176.000 0.070 0.000 1.011 140 Q CA -0.406 55.410 55.803 0.022 0.000 0.867 140 Q CB 2.391 31.184 28.738 0.092 0.000 1.409 140 Q HN 0.063 nan 8.270 nan 0.000 0.395 141 I N 1.635 122.231 120.570 0.043 0.000 2.509 141 I HA 0.487 4.658 4.170 0.002 0.000 0.293 141 I C -0.455 175.590 176.117 -0.120 0.000 1.020 141 I CA -0.472 60.776 61.300 -0.087 0.000 1.088 141 I CB 2.467 40.487 38.000 0.034 0.000 1.267 141 I HN 0.414 nan 8.210 nan 0.000 0.430 142 T N 5.278 119.683 114.554 -0.250 0.000 2.949 142 T HA 0.506 4.857 4.350 0.002 0.000 0.300 142 T C -0.772 173.832 174.700 -0.160 0.000 0.988 142 T CA -0.441 61.584 62.100 -0.125 0.000 0.993 142 T CB 1.521 70.363 68.868 -0.042 0.000 0.984 142 T HN 0.171 nan 8.240 nan 0.000 0.442 143 V N 4.277 124.135 119.914 -0.093 0.000 2.483 143 V HA 0.543 4.664 4.120 0.002 0.000 0.297 143 V C -0.662 175.417 176.094 -0.024 0.000 1.027 143 V CA -1.079 61.182 62.300 -0.066 0.000 0.855 143 V CB 1.949 33.720 31.823 -0.087 0.000 0.995 143 V HN 0.716 nan 8.190 nan 0.000 0.424 144 N N 2.242 120.966 118.700 0.041 0.000 2.405 144 N HA 0.389 5.130 4.740 0.002 0.000 0.299 144 N C -0.514 175.068 175.510 0.120 0.000 1.075 144 N CA -0.608 52.480 53.050 0.062 0.000 0.884 144 N CB 1.396 39.937 38.487 0.091 0.000 1.194 144 N HN 0.740 nan 8.380 nan 0.000 0.491 145 D N 0.518 120.972 120.400 0.091 0.000 2.378 145 D HA 0.022 4.663 4.640 0.002 0.000 0.238 145 D C 1.372 177.810 176.300 0.229 0.000 1.180 145 D CA 0.009 54.130 54.000 0.201 0.000 0.895 145 D CB 0.799 41.675 40.800 0.126 0.000 1.192 145 D HN 0.386 nan 8.370 nan 0.000 0.438 146 L N 2.052 123.430 121.223 0.259 0.000 2.127 146 L HA -0.090 4.251 4.340 0.002 0.000 0.211 146 L C -0.582 176.381 176.870 0.155 0.000 1.089 146 L CA 0.718 55.672 54.840 0.190 0.000 0.757 146 L CB -1.493 40.648 42.059 0.135 0.000 0.899 146 L HN 0.475 nan 8.230 nan 0.000 0.434 147 P HA 0.017 nan 4.420 nan 0.000 0.241 147 P C 0.073 177.433 177.300 0.100 0.000 1.191 147 P CA 0.801 63.968 63.100 0.111 0.000 0.771 147 P CB 0.233 31.985 31.700 0.088 0.000 0.929 148 V N 0.266 120.240 119.914 0.100 0.000 2.444 148 V HA 0.554 4.675 4.120 0.002 0.000 0.294 148 V C 0.858 177.003 176.094 0.084 0.000 1.022 148 V CA -0.900 61.448 62.300 0.079 0.000 0.850 148 V CB 1.396 33.257 31.823 0.064 0.000 0.992 148 V HN 0.028 nan 8.190 nan 0.000 0.426 149 G N 4.159 113.000 108.800 0.070 0.000 2.569 149 G HA2 0.409 4.370 3.960 0.002 0.000 0.249 149 G HA3 0.409 4.370 3.960 0.002 0.000 0.249 149 G C 0.025 174.949 174.900 0.040 0.000 1.216 149 G CA -0.346 44.790 45.100 0.060 0.000 0.845 149 G HN 0.670 nan 8.290 nan 0.000 0.568 150 R N -0.635 119.888 120.500 0.038 0.000 2.571 150 R HA 0.500 4.841 4.340 0.002 0.000 0.259 150 R C 0.236 176.515 176.300 -0.036 0.000 1.226 150 R CA -0.329 55.788 56.100 0.028 0.000 1.157 150 R CB 0.663 31.011 30.300 0.080 0.000 1.220 150 R HN 0.479 nan 8.270 nan 0.000 0.605 151 S N -0.442 115.239 115.700 -0.032 0.000 2.530 151 S HA 0.179 4.650 4.470 0.002 0.000 0.322 151 S C 0.843 175.370 174.600 -0.121 0.000 1.085 151 S CA -0.825 57.329 58.200 -0.077 0.000 1.096 151 S CB 1.409 64.594 63.200 -0.024 0.000 0.988 151 S HN 0.374 nan 8.310 nan 0.000 0.466 152 V N 4.459 124.196 119.914 -0.295 0.000 2.427 152 V HA -0.080 4.041 4.120 0.002 0.000 0.248 152 V C 1.990 178.063 176.094 -0.034 0.000 1.051 152 V CA 1.785 63.874 62.300 -0.352 0.000 1.048 152 V CB -0.525 30.933 31.823 -0.609 0.000 0.666 152 V HN 0.775 nan 8.190 nan 0.000 0.456 153 D N 0.004 120.367 120.400 -0.062 0.000 2.123 153 D HA -0.203 4.438 4.640 0.002 0.000 0.196 153 D C 2.188 178.499 176.300 0.019 0.000 0.992 153 D CA 1.606 55.585 54.000 -0.035 0.000 0.833 153 D CB -0.058 40.712 40.800 -0.051 0.000 0.954 153 D HN 0.508 nan 8.370 nan 0.000 0.455 154 E N 0.949 121.173 120.200 0.041 0.000 2.107 154 E HA -0.046 4.305 4.350 0.002 0.000 0.191 154 E C 1.885 178.579 176.600 0.157 0.000 0.982 154 E CA 1.228 57.677 56.400 0.082 0.000 0.809 154 E CB -0.256 29.485 29.700 0.069 0.000 0.756 154 E HN 0.143 nan 8.360 nan 0.000 0.459 155 A N 0.546 123.501 122.820 0.225 0.000 1.902 155 A HA -0.136 4.185 4.320 0.002 0.000 0.217 155 A C 2.194 180.027 177.584 0.414 0.000 1.181 155 A CA 1.526 53.784 52.037 0.368 0.000 0.623 155 A CB -0.840 18.485 19.000 0.542 0.000 0.818 155 A HN 0.390 nan 8.150 nan 0.000 0.443 156 L N -0.142 121.260 121.223 0.298 0.000 2.083 156 L HA -0.119 4.222 4.340 0.002 0.000 0.209 156 L C 2.462 179.354 176.870 0.036 0.000 1.083 156 L CA 2.305 57.117 54.840 -0.047 0.000 0.752 156 L CB -0.554 41.277 42.059 -0.380 0.000 0.899 156 L HN 0.477 nan 8.230 nan 0.000 0.433 157 R N -0.736 119.813 120.500 0.082 0.000 2.081 157 R HA -0.157 4.184 4.340 0.002 0.000 0.235 157 R C 2.275 178.701 176.300 0.209 0.000 1.131 157 R CA 1.852 58.032 56.100 0.134 0.000 0.960 157 R CB -0.347 30.015 30.300 0.103 0.000 0.856 157 R HN 0.437 nan 8.270 nan 0.000 0.436 158 L N 0.082 121.433 121.223 0.214 0.000 2.056 158 L HA -0.161 4.180 4.340 0.002 0.000 0.207 158 L C 2.480 179.551 176.870 0.334 0.000 1.078 158 L CA 0.923 55.919 54.840 0.261 0.000 0.749 158 L CB -0.362 41.904 42.059 0.345 0.000 0.901 158 L HN 0.061 nan 8.230 nan 0.000 0.433 159 V N -0.340 119.760 119.914 0.309 0.000 2.287 159 V HA -0.344 3.777 4.120 0.002 0.000 0.248 159 V C 2.481 178.600 176.094 0.041 0.000 1.053 159 V CA 1.872 64.297 62.300 0.208 0.000 1.027 159 V CB -0.635 31.335 31.823 0.244 0.000 0.646 159 V HN 0.500 nan 8.190 nan 0.000 0.447 160 Q N -0.155 119.707 119.800 0.103 0.000 2.061 160 Q HA -0.228 4.113 4.340 0.002 0.000 0.204 160 Q C 2.415 178.474 176.000 0.098 0.000 0.984 160 Q CA 2.017 57.918 55.803 0.163 0.000 0.846 160 Q CB -0.492 28.426 28.738 0.299 0.000 0.902 160 Q HN 0.685 nan 8.270 nan 0.000 0.421 161 A N 0.375 123.179 122.820 -0.028 0.000 1.877 161 A HA -0.172 4.149 4.320 0.002 0.000 0.216 161 A C 1.817 179.137 177.584 -0.440 0.000 1.186 161 A CA 1.266 52.939 52.037 -0.606 0.000 0.620 161 A CB -0.816 17.849 19.000 -0.558 0.000 0.822 161 A HN 0.308 nan 8.150 nan 0.000 0.443 162 F N 0.269 120.165 119.950 -0.090 0.000 2.134 162 F HA -0.203 4.325 4.527 0.001 0.000 0.299 162 F C 2.773 178.554 175.800 -0.032 0.000 1.097 162 F CA 1.872 59.874 58.000 0.003 0.000 1.264 162 F CB -0.545 38.574 39.000 0.197 0.000 1.001 162 F HN 0.302 nan 8.300 nan 0.000 0.479 163 Q N -1.355 118.420 119.800 -0.041 0.000 2.084 163 Q HA -0.258 4.083 4.340 0.002 0.000 0.202 163 Q C 2.128 178.140 176.000 0.021 0.000 0.978 163 Q CA 1.879 57.633 55.803 -0.080 0.000 0.844 163 Q CB -0.582 28.046 28.738 -0.183 0.000 0.898 163 Q HN 0.490 nan 8.270 nan 0.000 0.426 164 Y N 1.440 121.692 120.300 -0.079 0.000 2.128 164 Y HA -0.276 4.274 4.550 0.001 0.000 0.284 164 Y C 2.726 178.625 175.900 -0.003 0.000 1.154 164 Y CA 2.088 60.188 58.100 0.000 0.000 1.149 164 Y CB -0.358 37.999 38.460 -0.171 0.000 0.976 164 Y HN 0.252 nan 8.280 nan 0.000 0.505 165 T N -2.939 111.611 114.554 -0.007 0.000 2.867 165 T HA -0.149 4.202 4.350 0.002 0.000 0.268 165 T C 1.551 176.240 174.700 -0.019 0.000 1.057 165 T CA 1.423 63.504 62.100 -0.031 0.000 1.136 165 T CB -0.450 68.371 68.868 -0.078 0.000 0.874 165 T HN 0.238 nan 8.240 nan 0.000 0.466 166 D N 1.493 121.908 120.400 0.025 0.000 2.117 166 D HA -0.095 4.546 4.640 0.002 0.000 0.197 166 D C 2.073 178.325 176.300 -0.081 0.000 0.987 166 D CA 1.504 55.522 54.000 0.030 0.000 0.829 166 D CB -0.323 40.546 40.800 0.114 0.000 0.961 166 D HN 0.744 nan 8.370 nan 0.000 0.460 167 E N -0.630 119.451 120.200 -0.197 0.000 2.112 167 E HA -0.131 4.220 4.350 0.002 0.000 0.190 167 E C 1.432 177.683 176.600 -0.583 0.000 0.979 167 E CA 0.787 56.938 56.400 -0.416 0.000 0.814 167 E CB 0.187 29.537 29.700 -0.583 0.000 0.762 167 E HN 0.381 nan 8.360 nan 0.000 0.460 168 H N -1.487 117.406 119.070 -0.295 0.000 2.750 168 H HA 0.216 4.772 4.556 0.002 0.000 0.263 168 H C 1.154 176.398 175.328 -0.141 0.000 0.964 168 H CA 0.707 56.597 56.048 -0.264 0.000 1.205 168 H CB 1.411 30.896 29.762 -0.463 0.000 1.454 168 H HN 0.367 nan 8.280 nan 0.000 0.503 169 G N 1.762 110.548 108.800 -0.024 0.000 2.160 169 G HA2 -0.269 3.692 3.960 0.002 0.000 0.251 169 G HA3 -0.269 3.692 3.960 0.002 0.000 0.251 169 G C 0.006 174.906 174.900 -0.000 0.000 1.008 169 G CA 0.466 45.560 45.100 -0.010 0.000 0.724 169 G HN 0.441 nan 8.290 nan 0.000 0.514 170 E N -1.216 118.992 120.200 0.012 0.000 2.259 170 E HA 0.683 5.034 4.350 0.002 0.000 0.257 170 E C 0.385 176.954 176.600 -0.052 0.000 0.998 170 E CA -0.472 55.924 56.400 -0.006 0.000 0.866 170 E CB 2.298 32.024 29.700 0.044 0.000 1.220 170 E HN 0.645 nan 8.360 nan 0.000 0.415 171 V N -2.226 117.618 119.914 -0.117 0.000 2.919 171 V HA 0.510 4.631 4.120 0.002 0.000 0.316 171 V C -0.571 175.364 176.094 -0.265 0.000 1.077 171 V CA -0.952 61.243 62.300 -0.174 0.000 0.977 171 V CB 1.531 33.268 31.823 -0.143 0.000 1.039 171 V HN 0.721 nan 8.190 nan 0.000 0.441 172 C N 4.278 123.369 119.300 -0.349 0.000 2.239 172 C HA 0.632 5.093 4.460 0.002 0.000 0.325 172 C C -1.667 173.200 174.990 -0.206 0.000 1.231 172 C CA -0.545 58.208 59.018 -0.442 0.000 1.652 172 C CB -0.059 27.220 27.740 -0.768 0.000 2.284 172 C HN 0.870 nan 8.230 nan 0.000 0.499 173 P HA 0.186 nan 4.420 nan 0.000 0.271 173 P C -0.194 177.129 177.300 0.039 0.000 1.238 173 P CA -0.012 63.069 63.100 -0.032 0.000 0.794 173 P CB 0.450 32.162 31.700 0.020 0.000 0.959 174 A N 1.021 123.868 122.820 0.046 0.000 2.565 174 A HA 0.370 4.691 4.320 0.002 0.000 0.237 174 A C 1.528 179.160 177.584 0.080 0.000 1.053 174 A CA 0.692 52.763 52.037 0.056 0.000 0.755 174 A CB -1.485 17.547 19.000 0.054 0.000 0.980 174 A HN 0.934 nan 8.150 nan 0.000 0.506 175 G N 0.694 109.543 108.800 0.082 0.000 2.168 175 G HA2 -0.314 3.647 3.960 0.002 0.000 0.263 175 G HA3 -0.314 3.647 3.960 0.002 0.000 0.263 175 G C 0.276 175.236 174.900 0.100 0.000 0.977 175 G CA 0.585 45.728 45.100 0.073 0.000 0.659 175 G HN 1.688 nan 8.290 nan 0.000 0.533 176 W N 1.340 122.596 121.300 -0.073 0.000 2.293 176 W HA 0.484 5.145 4.660 0.002 0.000 0.342 176 W C 0.523 176.979 176.519 -0.105 0.000 1.274 176 W CA 0.701 57.985 57.345 -0.102 0.000 1.290 176 W CB 0.427 29.802 29.460 -0.142 0.000 1.176 176 W HN 0.175 nan 8.180 nan 0.000 0.570 177 K N 5.733 125.559 120.400 -0.957 0.000 2.482 177 K HA 0.357 4.678 4.320 0.002 0.000 0.257 177 K C -2.498 172.993 176.600 -1.848 0.000 0.969 177 K CA -2.116 53.521 56.287 -1.084 0.000 0.842 177 K CB 1.897 34.090 32.500 -0.511 0.000 1.359 177 K HN 0.088 nan 8.250 nan 0.000 0.441 178 P HA -0.086 nan 4.420 nan 0.000 0.260 178 P C 0.450 177.375 177.300 -0.625 0.000 1.172 178 P CA 1.303 63.877 63.100 -0.878 0.000 0.760 178 P CB 0.384 31.866 31.700 -0.363 0.000 0.773 179 G N 1.786 110.291 108.800 -0.492 0.000 2.279 179 G HA2 -0.224 3.737 3.960 0.002 0.000 0.223 179 G HA3 -0.224 3.737 3.960 0.002 0.000 0.223 179 G C 0.490 175.206 174.900 -0.307 0.000 1.015 179 G CA -0.063 44.853 45.100 -0.306 0.000 0.621 179 G HN 0.571 nan 8.290 nan 0.000 0.506 180 S N 1.766 117.158 115.700 -0.513 0.000 2.584 180 S HA 0.447 4.918 4.470 0.002 0.000 0.270 180 S C 0.126 174.686 174.600 -0.066 0.000 1.346 180 S CA -0.271 57.735 58.200 -0.324 0.000 1.018 180 S CB 0.772 63.665 63.200 -0.512 0.000 0.899 180 S HN 0.399 nan 8.310 nan 0.000 0.542 181 D N 1.830 122.278 120.400 0.081 0.000 2.362 181 D HA 0.342 4.983 4.640 0.002 0.000 0.242 181 D C 0.599 177.021 176.300 0.202 0.000 1.132 181 D CA 0.225 54.334 54.000 0.182 0.000 0.907 181 D CB 0.671 41.661 40.800 0.317 0.000 1.195 181 D HN 0.607 nan 8.370 nan 0.000 0.429 182 T N -2.209 112.415 114.554 0.117 0.000 2.910 182 T HA 0.764 5.115 4.350 0.002 0.000 0.287 182 T C 0.120 174.681 174.700 -0.232 0.000 1.050 182 T CA -0.904 61.166 62.100 -0.049 0.000 1.011 182 T CB 0.934 69.802 68.868 -0.001 0.000 1.195 182 T HN 0.238 nan 8.240 nan 0.000 0.540 183 I N 0.662 120.994 120.570 -0.397 0.000 2.474 183 I HA 0.410 4.581 4.170 0.002 0.000 0.294 183 I C -0.121 175.859 176.117 -0.227 0.000 1.005 183 I CA -1.176 59.823 61.300 -0.500 0.000 1.113 183 I CB 2.078 39.623 38.000 -0.758 0.000 1.289 183 I HN 0.509 nan 8.210 nan 0.000 0.436 184 K N 6.681 126.997 120.400 -0.140 0.000 2.316 184 K HA 0.239 4.560 4.320 0.002 0.000 0.289 184 K C -2.146 174.417 176.600 -0.062 0.000 1.070 184 K CA -1.335 54.913 56.287 -0.065 0.000 0.928 184 K CB 0.573 33.059 32.500 -0.023 0.000 1.039 184 K HN 0.305 nan 8.250 nan 0.000 0.480 185 P HA -0.010 nan 4.420 nan 0.000 0.230 185 P C -1.610 175.694 177.300 0.005 0.000 1.791 185 P CA -0.195 62.891 63.100 -0.023 0.000 1.020 185 P CB -0.446 31.240 31.700 -0.023 0.000 1.977 186 N N -1.435 117.275 118.700 0.018 0.000 2.396 186 N HA 0.175 4.916 4.740 0.002 0.000 0.275 186 N C 0.709 176.252 175.510 0.056 0.000 1.218 186 N CA -0.996 52.074 53.050 0.033 0.000 0.812 186 N CB 0.923 39.424 38.487 0.024 0.000 1.592 186 N HN -0.220 nan 8.380 nan 0.000 0.480 187 V N -2.639 117.311 119.914 0.059 0.000 2.490 187 V HA -0.147 3.974 4.120 0.002 0.000 0.250 187 V C 0.901 177.043 176.094 0.080 0.000 1.061 187 V CA 1.749 64.095 62.300 0.078 0.000 1.064 187 V CB -0.655 31.203 31.823 0.059 0.000 0.670 187 V HN 0.668 nan 8.190 nan 0.000 0.461 188 D N 0.812 121.248 120.400 0.060 0.000 2.110 188 D HA -0.105 4.536 4.640 0.002 0.000 0.202 188 D C 1.800 178.136 176.300 0.061 0.000 0.975 188 D CA 1.743 55.777 54.000 0.057 0.000 0.839 188 D CB -0.276 40.548 40.800 0.041 0.000 0.996 188 D HN 0.492 nan 8.370 nan 0.000 0.464 189 D N 0.355 120.784 120.400 0.049 0.000 2.317 189 D HA -0.060 4.581 4.640 0.002 0.000 0.211 189 D C 1.974 178.297 176.300 0.038 0.000 0.966 189 D CA 0.414 54.438 54.000 0.040 0.000 0.876 189 D CB -0.024 40.791 40.800 0.025 0.000 0.927 189 D HN 0.153 nan 8.370 nan 0.000 0.519 190 S N 0.120 115.850 115.700 0.049 0.000 2.527 190 S HA 0.014 4.485 4.470 0.002 0.000 0.222 190 S C 1.648 176.301 174.600 0.089 0.000 0.985 190 S CA 0.061 58.262 58.200 0.001 0.000 0.921 190 S CB 0.076 63.311 63.200 0.058 0.000 0.772 190 S HN 0.105 nan 8.310 nan 0.000 0.529 191 K N 1.489 121.999 120.400 0.183 0.000 2.097 191 K HA -0.130 4.191 4.320 0.002 0.000 0.206 191 K C 2.233 178.943 176.600 0.185 0.000 1.049 191 K CA 1.578 58.013 56.287 0.247 0.000 0.933 191 K CB -0.185 32.416 32.500 0.168 0.000 0.717 191 K HN 0.613 nan 8.250 nan 0.000 0.442 192 E N 0.331 120.599 120.200 0.114 0.000 2.110 192 E HA -0.234 4.117 4.350 0.002 0.000 0.193 192 E C 1.922 178.575 176.600 0.088 0.000 0.988 192 E CA 0.920 57.371 56.400 0.086 0.000 0.804 192 E CB -0.128 29.610 29.700 0.065 0.000 0.745 192 E HN 0.346 nan 8.360 nan 0.000 0.458 193 Y N 0.222 120.482 120.300 -0.067 0.000 2.097 193 Y HA -0.268 4.283 4.550 0.001 0.000 0.282 193 Y C 1.693 177.582 175.900 -0.018 0.000 1.152 193 Y CA 2.110 60.149 58.100 -0.102 0.000 1.136 193 Y CB -0.466 37.754 38.460 -0.401 0.000 0.975 193 Y HN 0.046 nan 8.280 nan 0.000 0.498 194 F N -0.565 119.532 119.950 0.244 0.000 2.171 194 F HA -0.178 4.351 4.527 0.003 0.000 0.300 194 F C 3.010 178.834 175.800 0.040 0.000 1.090 194 F CA 1.628 59.706 58.000 0.130 0.000 1.293 194 F CB -1.329 37.763 39.000 0.154 0.000 1.013 194 F HN 0.126 nan 8.300 nan 0.000 0.486 195 S N -0.153 115.663 115.700 0.194 0.000 2.387 195 S HA -0.125 4.346 4.470 0.002 0.000 0.226 195 S C 1.979 176.584 174.600 0.010 0.000 1.026 195 S CA 1.054 59.312 58.200 0.097 0.000 0.972 195 S CB -0.181 63.063 63.200 0.074 0.000 0.814 195 S HN 0.337 nan 8.310 nan 0.000 0.477 196 K N -0.636 119.734 120.400 -0.049 0.000 2.366 196 K HA 0.021 4.342 4.320 0.002 0.000 0.198 196 K C 1.196 177.579 176.600 -0.361 0.000 1.044 196 K CA 0.865 57.039 56.287 -0.188 0.000 0.973 196 K CB -0.117 32.252 32.500 -0.219 0.000 0.767 196 K HN 0.509 nan 8.250 nan 0.000 0.475 197 H N -0.347 118.585 119.070 -0.231 0.000 2.551 197 H HA 0.192 4.749 4.556 0.002 0.000 0.271 197 H C 0.166 175.439 175.328 -0.091 0.000 0.984 197 H CA 0.001 55.915 56.048 -0.224 0.000 1.164 197 H CB 0.369 29.874 29.762 -0.429 0.000 1.437 197 H HN 0.075 nan 8.280 nan 0.000 0.550 198 N N 0.000 118.718 118.700 0.031 0.000 1.763 198 N HA 0.000 4.741 4.740 0.002 0.000 0.220 198 N CA 0.000 53.076 53.050 0.043 0.000 0.885 198 N CB 0.000 38.536 38.487 0.082 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667