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_H 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 0.000 174.587 174.600 -0.021 0.000 1.055 3 S CA 0.000 58.239 58.200 0.064 0.000 1.107 3 S CB 0.000 63.329 63.200 0.215 0.000 0.593 4 G N 5.104 113.883 108.800 -0.034 0.000 2.675 4 G HA2 -0.336 3.624 3.960 0.000 0.000 0.312 4 G HA3 -0.336 3.624 3.960 0.000 0.000 0.312 4 G C 0.523 175.358 174.900 -0.107 0.000 1.186 4 G CA 0.738 45.794 45.100 -0.075 0.000 0.965 4 G HN 0.676 nan 8.290 nan 0.000 0.548 5 N N 2.204 120.794 118.700 -0.182 0.000 2.236 5 N HA 0.451 5.191 4.740 0.000 0.000 0.196 5 N C 0.696 176.068 175.510 -0.231 0.000 1.114 5 N CA 0.854 53.794 53.050 -0.182 0.000 0.859 5 N CB 0.615 38.990 38.487 -0.186 0.000 0.982 5 N HN 0.916 nan 8.380 nan 0.000 0.493 6 A N 1.205 123.856 122.820 -0.281 0.000 2.302 6 A HA 0.537 4.858 4.320 0.000 0.000 0.295 6 A C 0.040 177.576 177.584 -0.080 0.000 1.235 6 A CA -0.233 51.639 52.037 -0.275 0.000 0.876 6 A CB 0.252 19.001 19.000 -0.418 0.000 1.133 6 A HN 0.098 nan 8.150 nan 0.000 0.533 7 R N 2.397 122.862 120.500 -0.059 0.000 2.561 7 R HA 0.454 4.795 4.340 0.000 0.000 0.297 7 R C -0.743 175.564 176.300 0.010 0.000 0.969 7 R CA -0.599 55.495 56.100 -0.010 0.000 0.879 7 R CB 1.949 32.233 30.300 -0.027 0.000 1.178 7 R HN 0.723 nan 8.270 nan 0.000 0.445 8 I N 2.281 122.873 120.570 0.036 0.000 2.710 8 I HA -0.035 4.135 4.170 0.000 0.000 0.286 8 I C 1.303 177.425 176.117 0.009 0.000 1.181 8 I CA 1.363 62.680 61.300 0.030 0.000 1.430 8 I CB 0.707 38.735 38.000 0.046 0.000 1.367 8 I HN 1.072 nan 8.210 nan 0.000 0.577 9 G N 4.835 113.631 108.800 -0.007 0.000 2.195 9 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 9 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 9 G C 0.150 175.039 174.900 -0.018 0.000 0.984 9 G CA -0.120 44.974 45.100 -0.009 0.000 0.633 9 G HN 0.569 nan 8.290 nan 0.000 0.525 10 K N 0.506 120.892 120.400 -0.024 0.000 2.295 10 K HA 0.620 4.941 4.320 0.000 0.000 0.239 10 K C -2.693 173.883 176.600 -0.041 0.000 0.991 10 K CA -2.379 53.889 56.287 -0.032 0.000 0.845 10 K CB 1.856 34.334 32.500 -0.036 0.000 1.197 10 K HN -0.091 nan 8.250 nan 0.000 0.441 11 P HA -0.055 nan 4.420 nan 0.000 0.262 11 P C -1.161 176.106 177.300 -0.055 0.000 1.182 11 P CA 0.096 63.167 63.100 -0.048 0.000 0.761 11 P CB 0.496 32.167 31.700 -0.048 0.000 0.795 12 A N 6.147 128.949 122.820 -0.030 0.000 2.462 12 A HA 0.340 4.660 4.320 0.000 0.000 0.243 12 A C -2.002 175.553 177.584 -0.048 0.000 1.076 12 A CA -1.157 50.870 52.037 -0.016 0.000 0.773 12 A CB -1.150 17.931 19.000 0.135 0.000 1.010 12 A HN 0.409 nan 8.150 nan 0.000 0.493 13 P HA 0.033 nan 4.420 nan 0.000 0.261 13 P C -0.363 176.989 177.300 0.087 0.000 1.183 13 P CA 0.172 63.165 63.100 -0.178 0.000 0.761 13 P CB 0.376 31.782 31.700 -0.491 0.000 0.785 14 D N 2.546 122.962 120.400 0.027 0.000 2.368 14 D HA 0.267 4.907 4.640 0.000 0.000 0.240 14 D C -0.517 175.875 176.300 0.153 0.000 1.169 14 D CA 0.372 54.373 54.000 0.002 0.000 0.906 14 D CB 0.131 40.904 40.800 -0.046 0.000 1.187 14 D HN 0.220 nan 8.370 nan 0.000 0.435 15 F N -0.855 119.137 119.950 0.071 0.000 2.668 15 F HA 0.605 5.133 4.527 0.000 0.000 0.309 15 F C -1.081 174.741 175.800 0.036 0.000 1.117 15 F CA -1.185 56.853 58.000 0.064 0.000 0.951 15 F CB 1.377 40.425 39.000 0.081 0.000 1.323 15 F HN 0.154 nan 8.300 nan 0.000 0.451 16 K N 1.630 122.207 120.400 0.295 0.000 2.553 16 K HA 0.844 5.164 4.320 0.000 0.000 0.250 16 K C -1.916 174.782 176.600 0.163 0.000 0.953 16 K CA -0.691 55.703 56.287 0.177 0.000 0.800 16 K CB 2.118 34.664 32.500 0.077 0.000 1.243 16 K HN 1.259 nan 8.250 nan 0.000 0.435 17 A N 2.003 124.904 122.820 0.136 0.000 2.606 17 A HA 0.554 4.874 4.320 0.000 0.000 0.293 17 A C -1.061 176.535 177.584 0.021 0.000 1.082 17 A CA -0.682 51.385 52.037 0.051 0.000 0.685 17 A CB 1.718 20.721 19.000 0.005 0.000 1.284 17 A HN 0.514 nan 8.150 nan 0.000 0.408 18 T N 1.375 115.910 114.554 -0.032 0.000 2.869 18 T HA 0.602 4.952 4.350 0.000 0.000 0.295 18 T C 0.332 174.995 174.700 -0.062 0.000 0.987 18 T CA 0.795 62.856 62.100 -0.065 0.000 1.109 18 T CB 0.987 69.760 68.868 -0.158 0.000 0.932 18 T HN 1.450 nan 8.240 nan 0.000 0.518 19 A N 2.585 125.399 122.820 -0.010 0.000 2.485 19 A HA 0.797 5.117 4.320 0.000 0.000 0.292 19 A C -0.885 176.765 177.584 0.110 0.000 1.147 19 A CA -0.727 51.330 52.037 0.034 0.000 0.750 19 A CB 1.355 20.375 19.000 0.034 0.000 1.331 19 A HN 0.614 nan 8.150 nan 0.000 0.419 20 V N 0.858 120.860 119.914 0.146 0.000 2.370 20 V HA 0.503 4.623 4.120 0.000 0.000 0.279 20 V C -0.630 175.523 176.094 0.099 0.000 1.029 20 V CA -0.323 62.101 62.300 0.207 0.000 0.870 20 V CB 1.038 32.993 31.823 0.219 0.000 0.984 20 V HN 0.580 nan 8.190 nan 0.000 0.451 21 V N 4.010 123.976 119.914 0.086 0.000 2.409 21 V HA 0.432 4.552 4.120 0.000 0.000 0.290 21 V C -0.139 175.972 176.094 0.027 0.000 1.017 21 V CA -0.632 61.698 62.300 0.049 0.000 0.841 21 V CB 1.372 33.228 31.823 0.055 0.000 1.003 21 V HN 0.954 nan 8.190 nan 0.000 0.426 22 D N 4.218 124.627 120.400 0.015 0.000 2.708 22 D HA -0.191 4.450 4.640 0.000 0.000 0.236 22 D C 1.340 177.632 176.300 -0.013 0.000 1.146 22 D CA 1.746 55.747 54.000 0.001 0.000 0.662 22 D CB -1.009 39.793 40.800 0.003 0.000 1.059 22 D HN 1.470 nan 8.370 nan 0.000 0.428 23 G N -1.692 107.101 108.800 -0.011 0.000 2.155 23 G HA2 -0.028 3.933 3.960 0.000 0.000 0.257 23 G HA3 -0.028 3.933 3.960 0.000 0.000 0.257 23 G C 0.357 175.188 174.900 -0.115 0.000 0.983 23 G CA 0.821 45.898 45.100 -0.038 0.000 0.676 23 G HN 1.284 nan 8.290 nan 0.000 0.528 24 A N -0.931 121.826 122.820 -0.105 0.000 2.485 24 A HA 0.889 5.210 4.320 0.000 0.000 0.292 24 A C -0.714 176.832 177.584 -0.063 0.000 1.147 24 A CA -0.861 51.046 52.037 -0.217 0.000 0.750 24 A CB 1.076 20.003 19.000 -0.121 0.000 1.331 24 A HN 0.624 nan 8.150 nan 0.000 0.419 25 F N 0.791 120.717 119.950 -0.041 0.000 2.408 25 F HA 0.743 5.270 4.527 0.001 0.000 0.344 25 F C 0.447 176.228 175.800 -0.032 0.000 1.112 25 F CA -0.661 57.304 58.000 -0.059 0.000 1.096 25 F CB 1.574 40.510 39.000 -0.108 0.000 1.129 25 F HN 0.559 nan 8.300 nan 0.000 0.486 26 K N 1.432 121.937 120.400 0.175 0.000 2.532 26 K HA 0.289 4.610 4.320 0.000 0.000 0.265 26 K C -1.286 175.355 176.600 0.068 0.000 0.948 26 K CA -0.645 55.700 56.287 0.096 0.000 0.842 26 K CB 1.720 34.263 32.500 0.072 0.000 1.392 26 K HN 0.629 nan 8.250 nan 0.000 0.436 27 E N 2.242 122.472 120.200 0.050 0.000 2.313 27 E HA 0.383 4.733 4.350 0.000 0.000 0.276 27 E C -1.077 175.558 176.600 0.059 0.000 1.031 27 E CA -0.649 55.776 56.400 0.043 0.000 0.857 27 E CB 0.957 30.675 29.700 0.030 0.000 1.040 27 E HN 0.341 nan 8.360 nan 0.000 0.408 28 V N 5.514 125.483 119.914 0.091 0.000 2.540 28 V HA 0.394 4.515 4.120 0.000 0.000 0.302 28 V C -0.472 175.733 176.094 0.184 0.000 1.035 28 V CA -0.658 61.735 62.300 0.155 0.000 0.873 28 V CB 1.632 33.577 31.823 0.204 0.000 0.992 28 V HN 0.704 nan 8.190 nan 0.000 0.428 29 K N 3.591 124.071 120.400 0.134 0.000 2.477 29 K HA 0.545 4.866 4.320 0.000 0.000 0.255 29 K C 0.255 176.783 176.600 -0.121 0.000 0.952 29 K CA -0.881 55.402 56.287 -0.007 0.000 0.826 29 K CB 2.438 34.903 32.500 -0.057 0.000 1.331 29 K HN 0.316 nan 8.250 nan 0.000 0.437 30 L N 2.159 122.985 121.223 -0.662 0.000 2.079 30 L HA -0.212 4.128 4.340 0.000 0.000 0.210 30 L C 2.252 179.030 176.870 -0.152 0.000 1.081 30 L CA 2.701 57.182 54.840 -0.599 0.000 0.752 30 L CB -0.689 40.748 42.059 -1.036 0.000 0.896 30 L HN 0.951 nan 8.230 nan 0.000 0.433 31 S N -1.827 113.771 115.700 -0.170 0.000 2.469 31 S HA -0.157 4.313 4.470 0.000 0.000 0.238 31 S C 1.565 176.094 174.600 -0.119 0.000 0.998 31 S CA 0.997 59.130 58.200 -0.111 0.000 0.957 31 S CB -0.740 62.398 63.200 -0.103 0.000 0.764 31 S HN 0.535 nan 8.310 nan 0.000 0.514 32 D N 0.708 120.997 120.400 -0.185 0.000 2.264 32 D HA -0.034 4.606 4.640 0.000 0.000 0.208 32 D C 0.585 176.582 176.300 -0.504 0.000 0.966 32 D CA 0.968 54.749 54.000 -0.366 0.000 0.864 32 D CB -0.326 40.136 40.800 -0.563 0.000 0.933 32 D HN 0.650 nan 8.370 nan 0.000 0.499 33 Y N 0.340 120.607 120.300 -0.055 0.000 2.493 33 Y HA 0.132 4.682 4.550 0.000 0.000 0.275 33 Y C 0.798 176.680 175.900 -0.030 0.000 1.183 33 Y CA -0.419 57.665 58.100 -0.026 0.000 1.258 33 Y CB 0.218 38.671 38.460 -0.012 0.000 1.108 33 Y HN -0.391 nan 8.280 nan 0.000 0.521 34 K N 0.765 121.178 120.400 0.023 0.000 2.511 34 K HA 0.084 4.404 4.320 0.000 0.000 0.280 34 K C 1.206 177.819 176.600 0.022 0.000 1.008 34 K CA 1.092 57.383 56.287 0.007 0.000 1.050 34 K CB 0.340 32.825 32.500 -0.024 0.000 0.889 34 K HN 0.589 nan 8.250 nan 0.000 0.484 35 G N 2.456 111.272 108.800 0.027 0.000 2.175 35 G HA2 -0.273 3.688 3.960 0.000 0.000 0.244 35 G HA3 -0.273 3.688 3.960 0.000 0.000 0.244 35 G C -0.067 174.889 174.900 0.093 0.000 0.982 35 G CA 0.240 45.368 45.100 0.046 0.000 0.641 35 G HN 0.509 nan 8.290 nan 0.000 0.527 36 K N -0.765 119.707 120.400 0.120 0.000 2.385 36 K HA 0.610 4.930 4.320 0.000 0.000 0.248 36 K C -0.741 175.972 176.600 0.188 0.000 0.955 36 K CA -1.030 55.374 56.287 0.196 0.000 0.816 36 K CB 1.665 34.306 32.500 0.236 0.000 1.250 36 K HN 0.031 nan 8.250 nan 0.000 0.434 37 Y N 0.513 120.887 120.300 0.124 0.000 2.314 37 Y HA 0.236 4.786 4.550 0.000 0.000 0.334 37 Y C 0.146 176.099 175.900 0.088 0.000 1.266 37 Y CA 0.007 58.174 58.100 0.112 0.000 1.391 37 Y CB 1.018 39.565 38.460 0.145 0.000 1.306 37 Y HN 0.122 nan 8.280 nan 0.000 0.558 38 V N 2.719 122.717 119.914 0.139 0.000 2.686 38 V HA 0.337 4.457 4.120 0.000 0.000 0.306 38 V C -1.158 174.969 176.094 0.056 0.000 1.065 38 V CA -1.025 61.287 62.300 0.019 0.000 0.894 38 V CB 1.968 33.739 31.823 -0.086 0.000 1.004 38 V HN 0.400 nan 8.190 nan 0.000 0.424 39 V N 5.847 125.743 119.914 -0.029 0.000 2.311 39 V HA 0.416 4.537 4.120 0.000 0.000 0.275 39 V C -0.410 175.606 176.094 -0.130 0.000 1.022 39 V CA -0.433 61.834 62.300 -0.055 0.000 0.830 39 V CB 1.415 33.119 31.823 -0.198 0.000 1.012 39 V HN 0.638 nan 8.190 nan 0.000 0.452 40 L N 8.163 129.349 121.223 -0.061 0.000 2.265 40 L HA 0.677 5.017 4.340 0.000 0.000 0.289 40 L C -0.665 176.153 176.870 -0.087 0.000 1.033 40 L CA -0.095 54.620 54.840 -0.209 0.000 0.814 40 L CB 0.811 42.695 42.059 -0.292 0.000 1.203 40 L HN 0.551 nan 8.230 nan 0.000 0.423 41 F N 3.544 123.277 119.950 -0.361 0.000 2.493 41 F HA 0.691 5.219 4.527 0.000 0.000 0.329 41 F C -1.240 174.464 175.800 -0.160 0.000 1.126 41 F CA -1.313 56.574 58.000 -0.189 0.000 0.937 41 F CB 0.509 39.333 39.000 -0.293 0.000 1.146 41 F HN 0.219 nan 8.300 nan 0.000 0.442 42 F N 3.997 123.968 119.950 0.035 0.000 2.375 42 F HA 0.568 5.096 4.527 0.001 0.000 0.333 42 F C -0.226 175.677 175.800 0.172 0.000 1.104 42 F CA -0.563 57.417 58.000 -0.033 0.000 1.149 42 F CB 1.175 40.187 39.000 0.020 0.000 1.190 42 F HN 0.635 nan 8.300 nan 0.000 0.533 43 Y N 1.093 121.514 120.300 0.203 0.000 2.571 43 Y HA 0.513 5.063 4.550 0.000 0.000 0.341 43 Y C -2.633 173.356 175.900 0.147 0.000 1.076 43 Y CA -2.676 55.548 58.100 0.207 0.000 1.029 43 Y CB 0.913 39.513 38.460 0.233 0.000 1.308 43 Y HN 0.221 nan 8.280 nan 0.000 0.461 44 P HA 0.038 nan 4.420 nan 0.000 0.213 44 P C -0.433 176.876 177.300 0.016 0.000 1.169 44 P CA 1.176 64.308 63.100 0.053 0.000 0.885 44 P CB 1.354 33.090 31.700 0.061 0.000 0.779 45 L N -0.806 120.500 121.223 0.138 0.000 2.482 45 L HA 0.352 4.692 4.340 0.000 0.000 0.263 45 L C -0.669 176.206 176.870 0.009 0.000 0.957 45 L CA -1.044 53.820 54.840 0.040 0.000 0.836 45 L CB 2.367 44.404 42.059 -0.037 0.000 1.324 45 L HN -0.254 nan 8.230 nan 0.000 0.406 46 D N 1.482 121.813 120.400 -0.114 0.000 2.368 46 D HA 0.258 4.899 4.640 0.000 0.000 0.240 46 D C 0.143 175.808 176.300 -1.058 0.000 1.169 46 D CA 0.519 54.021 54.000 -0.830 0.000 0.906 46 D CB 0.330 40.866 40.800 -0.439 0.000 1.187 46 D HN 0.348 nan 8.370 nan 0.000 0.435 47 F N -1.751 116.871 119.950 -2.214 0.000 3.080 47 F HA -0.271 4.257 4.527 0.000 0.000 0.292 47 F C 1.100 176.482 175.800 -0.696 0.000 0.891 47 F CA 0.889 58.221 58.000 -1.114 0.000 1.086 47 F CB -2.241 36.355 39.000 -0.674 0.000 1.095 47 F HN 0.369 nan 8.300 nan 0.000 0.633 48 T N -4.375 109.833 114.554 -0.578 0.000 2.572 48 T HA 0.763 5.113 4.350 0.000 0.000 0.244 48 T C 0.714 174.964 174.700 -0.749 0.000 0.860 48 T CA 0.056 61.580 62.100 -0.961 0.000 1.125 48 T CB 0.916 69.395 68.868 -0.647 0.000 1.491 48 T HN -0.154 nan 8.240 nan 0.000 0.532 49 F N -0.047 119.999 119.950 0.160 0.000 2.536 49 F HA 0.468 4.995 4.527 0.000 0.000 0.278 49 F C 1.380 177.256 175.800 0.128 0.000 0.945 49 F CA -0.483 57.603 58.000 0.143 0.000 1.244 49 F CB -0.736 38.326 39.000 0.103 0.000 1.118 49 F HN 0.213 nan 8.300 nan 0.000 0.725 53 T N -0.784 113.743 114.554 -0.045 0.000 2.821 53 T HA -0.035 4.315 4.350 0.000 0.000 0.267 53 T C 1.606 176.255 174.700 -0.085 0.000 1.046 53 T CA 1.728 63.797 62.100 -0.053 0.000 1.139 53 T CB -0.180 68.684 68.868 -0.008 0.000 0.871 53 T HN 0.283 nan 8.240 nan 0.000 0.454 54 E N 0.857 121.025 120.200 -0.054 0.000 2.072 54 E HA 0.053 4.403 4.350 0.000 0.000 0.190 54 E C 2.204 178.769 176.600 -0.058 0.000 0.982 54 E CA 1.059 57.417 56.400 -0.071 0.000 0.803 54 E CB -0.285 29.430 29.700 0.025 0.000 0.755 54 E HN 0.540 nan 8.360 nan 0.000 0.453 55 I N 0.988 121.525 120.570 -0.055 0.000 2.226 55 I HA -0.259 3.912 4.170 0.000 0.000 0.245 55 I C 2.304 178.390 176.117 -0.053 0.000 1.100 55 I CA 1.033 62.331 61.300 -0.004 0.000 1.374 55 I CB -0.149 37.702 38.000 -0.249 0.000 1.057 55 I HN 0.079 nan 8.210 nan 0.000 0.413 56 I N 0.604 121.087 120.570 -0.144 0.000 2.252 56 I HA -0.275 3.895 4.170 0.000 0.000 0.245 56 I C 2.792 178.848 176.117 -0.103 0.000 1.102 56 I CA 1.278 62.499 61.300 -0.131 0.000 1.385 56 I CB -0.461 37.449 38.000 -0.151 0.000 1.064 56 I HN 0.177 nan 8.210 nan 0.000 0.414 57 A N 0.856 123.588 122.820 -0.147 0.000 1.865 57 A HA -0.235 4.085 4.320 0.000 0.000 0.217 57 A C 2.110 179.552 177.584 -0.237 0.000 1.191 57 A CA 1.725 53.631 52.037 -0.218 0.000 0.623 57 A CB -1.091 17.718 19.000 -0.319 0.000 0.826 57 A HN 0.324 nan 8.150 nan 0.000 0.444 58 F N 0.099 119.943 119.950 -0.176 0.000 2.134 58 F HA -0.134 4.393 4.527 0.000 0.000 0.299 58 F C 3.004 178.765 175.800 -0.065 0.000 1.097 58 F CA 1.531 59.427 58.000 -0.174 0.000 1.264 58 F CB -0.582 38.196 39.000 -0.371 0.000 1.001 58 F HN 0.261 nan 8.300 nan 0.000 0.479 59 S N 0.088 115.855 115.700 0.111 0.000 2.356 59 S HA -0.193 4.278 4.470 0.000 0.000 0.223 59 S C 2.080 176.708 174.600 0.046 0.000 1.032 59 S CA 1.643 59.881 58.200 0.064 0.000 1.005 59 S CB -0.365 62.835 63.200 -0.001 0.000 0.867 59 S HN 0.319 nan 8.310 nan 0.000 0.449 60 N N 1.239 119.946 118.700 0.011 0.000 2.223 60 N HA 0.010 4.750 4.740 0.000 0.000 0.185 60 N C 1.309 176.842 175.510 0.038 0.000 1.016 60 N CA 0.833 53.886 53.050 0.004 0.000 0.863 60 N CB -0.259 38.210 38.487 -0.030 0.000 0.983 60 N HN 0.375 nan 8.380 nan 0.000 0.429 61 R N 0.392 120.936 120.500 0.074 0.000 2.388 61 R HA 0.313 4.653 4.340 0.000 0.000 0.247 61 R C 1.431 177.904 176.300 0.288 0.000 0.931 61 R CA -0.021 56.166 56.100 0.144 0.000 1.082 61 R CB -0.239 30.165 30.300 0.173 0.000 1.135 61 R HN 0.119 nan 8.270 nan 0.000 0.525 62 A N 1.589 124.551 122.820 0.236 0.000 1.917 62 A HA -0.184 4.137 4.320 0.000 0.000 0.219 62 A C 1.772 179.513 177.584 0.261 0.000 1.182 62 A CA 1.320 53.513 52.037 0.259 0.000 0.633 62 A CB -0.073 19.015 19.000 0.146 0.000 0.819 62 A HN 0.126 nan 8.150 nan 0.000 0.448 63 E N 0.319 120.619 120.200 0.166 0.000 2.274 63 E HA -0.120 4.230 4.350 0.000 0.000 0.194 63 E C 1.169 177.832 176.600 0.104 0.000 0.996 63 E CA 0.922 57.396 56.400 0.123 0.000 0.840 63 E CB -0.383 29.361 29.700 0.074 0.000 0.772 63 E HN 0.601 nan 8.360 nan 0.000 0.491 64 D N -0.060 120.390 120.400 0.084 0.000 2.178 64 D HA -0.122 4.519 4.640 0.000 0.000 0.201 64 D C 1.652 177.887 176.300 -0.109 0.000 0.980 64 D CA 0.787 54.755 54.000 -0.053 0.000 0.842 64 D CB -0.285 40.410 40.800 -0.176 0.000 0.948 64 D HN 0.216 nan 8.370 nan 0.000 0.472 65 F N 0.598 120.595 119.950 0.078 0.000 2.179 65 F HA 0.126 4.653 4.527 0.000 0.000 0.292 65 F C 2.572 178.427 175.800 0.090 0.000 1.089 65 F CA 0.368 58.425 58.000 0.094 0.000 1.295 65 F CB -0.215 38.859 39.000 0.123 0.000 1.041 65 F HN -0.244 nan 8.300 nan 0.000 0.487 66 R N 0.724 121.387 120.500 0.272 0.000 2.105 66 R HA -0.158 4.182 4.340 0.000 0.000 0.239 66 R C 1.940 178.319 176.300 0.132 0.000 1.135 66 R CA 1.394 57.606 56.100 0.186 0.000 0.967 66 R CB -0.230 30.161 30.300 0.151 0.000 0.861 66 R HN 0.223 nan 8.270 nan 0.000 0.442 67 K N 0.170 120.629 120.400 0.098 0.000 2.360 67 K HA -0.089 4.231 4.320 0.000 0.000 0.201 67 K C 1.430 178.069 176.600 0.066 0.000 1.046 67 K CA 0.808 57.135 56.287 0.066 0.000 0.945 67 K CB 0.087 32.610 32.500 0.038 0.000 0.750 67 K HN 0.238 nan 8.250 nan 0.000 0.464 68 L N -0.325 120.944 121.223 0.076 0.000 2.592 68 L HA 0.147 4.487 4.340 0.000 0.000 0.227 68 L C 0.881 177.817 176.870 0.110 0.000 1.127 68 L CA 0.120 55.004 54.840 0.072 0.000 0.884 68 L CB 0.026 42.112 42.059 0.046 0.000 1.065 68 L HN 0.353 nan 8.230 nan 0.000 0.457 69 G N 0.274 109.155 108.800 0.136 0.000 2.160 69 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 69 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 69 G C -0.081 174.956 174.900 0.229 0.000 1.022 69 G CA 0.115 45.314 45.100 0.165 0.000 0.741 69 G HN 0.378 nan 8.290 nan 0.000 0.508 70 C N 0.787 120.236 119.300 0.249 0.000 2.379 70 C HA 0.769 5.229 4.460 0.000 0.000 0.323 70 C C -0.055 175.088 174.990 0.254 0.000 1.262 70 C CA -0.979 58.222 59.018 0.306 0.000 1.581 70 C CB 1.223 29.194 27.740 0.385 0.000 2.221 70 C HN 0.417 nan 8.230 nan 0.000 0.497 71 E N 3.646 123.948 120.200 0.170 0.000 2.191 71 E HA 0.462 4.812 4.350 0.000 0.000 0.278 71 E C -0.754 175.798 176.600 -0.079 0.000 0.972 71 E CA -0.268 56.175 56.400 0.071 0.000 0.804 71 E CB 2.022 31.763 29.700 0.068 0.000 1.110 71 E HN 0.567 nan 8.360 nan 0.000 0.394 72 V N 4.174 124.019 119.914 -0.116 0.000 2.427 72 V HA 0.417 4.538 4.120 0.000 0.000 0.286 72 V C -0.013 175.970 176.094 -0.185 0.000 1.034 72 V CA -0.628 61.534 62.300 -0.229 0.000 0.893 72 V CB 1.095 32.735 31.823 -0.305 0.000 0.982 72 V HN 0.433 nan 8.190 nan 0.000 0.452 73 L N 4.306 125.373 121.223 -0.260 0.000 2.409 73 L HA 0.740 5.081 4.340 0.000 0.000 0.272 73 L C 0.478 176.958 176.870 -0.649 0.000 0.980 73 L CA -0.418 54.211 54.840 -0.352 0.000 0.826 73 L CB 1.969 43.799 42.059 -0.381 0.000 1.268 73 L HN 0.743 nan 8.230 nan 0.000 0.407 74 G N 1.499 109.839 108.800 -0.767 0.000 2.412 74 G HA2 0.625 4.585 3.960 0.000 0.000 0.318 74 G HA3 0.625 4.585 3.960 0.000 0.000 0.318 74 G C -1.380 173.049 174.900 -0.784 0.000 1.146 74 G CA -0.535 43.743 45.100 -1.370 0.000 0.882 74 G HN 0.371 nan 8.290 nan 0.000 0.501 75 V N 0.484 119.937 119.914 -0.767 0.000 2.891 75 V HA 0.802 4.922 4.120 0.000 0.000 0.304 75 V C -0.442 175.221 176.094 -0.718 0.000 1.171 75 V CA 0.051 61.957 62.300 -0.656 0.000 0.943 75 V CB 1.992 33.257 31.823 -0.930 0.000 1.037 75 V HN 1.506 nan 8.190 nan 0.000 0.427 76 S N 3.912 119.291 115.700 -0.535 0.000 2.697 76 S HA 0.555 5.025 4.470 0.000 0.000 0.289 76 S C 0.719 175.194 174.600 -0.208 0.000 1.149 76 S CA -0.008 57.860 58.200 -0.554 0.000 0.850 76 S CB 1.300 63.966 63.200 -0.891 0.000 1.151 76 S HN 1.968 nan 8.310 nan 0.000 0.491 77 V N -1.652 118.167 119.914 -0.158 0.000 3.141 77 V HA 0.132 4.252 4.120 0.000 0.000 0.265 77 V C 0.363 176.383 176.094 -0.123 0.000 1.126 77 V CA 0.676 62.914 62.300 -0.104 0.000 1.141 77 V CB -1.301 30.478 31.823 -0.074 0.000 0.743 77 V HN 0.747 nan 8.190 nan 0.000 0.492 78 D N 2.322 122.639 120.400 -0.139 0.000 2.368 78 D HA 0.195 4.835 4.640 0.000 0.000 0.240 78 D C 0.723 176.800 176.300 -0.372 0.000 1.169 78 D CA 0.957 54.844 54.000 -0.189 0.000 0.906 78 D CB 1.447 42.175 40.800 -0.120 0.000 1.187 78 D HN 0.626 nan 8.370 nan 0.000 0.435 79 S N 0.351 115.883 115.700 -0.280 0.000 2.634 79 S HA -0.027 4.444 4.470 0.000 0.000 0.261 79 S C 1.216 175.526 174.600 -0.483 0.000 1.271 79 S CA -0.548 57.484 58.200 -0.280 0.000 0.985 79 S CB 1.366 64.555 63.200 -0.019 0.000 0.968 79 S HN 0.500 nan 8.310 nan 0.000 0.568 80 Q N 0.379 119.881 119.800 -0.497 0.000 2.291 80 Q HA -0.093 4.248 4.340 0.000 0.000 0.205 80 Q C 1.433 177.180 176.000 -0.421 0.000 0.970 80 Q CA 1.342 56.804 55.803 -0.569 0.000 0.876 80 Q CB -0.767 27.360 28.738 -1.019 0.000 0.935 80 Q HN 0.767 nan 8.270 nan 0.000 0.455 81 F N 2.181 122.050 119.950 -0.135 0.000 2.146 81 F HA -0.055 4.472 4.527 0.000 0.000 0.298 81 F C 2.486 178.375 175.800 0.147 0.000 1.096 81 F CA 1.647 59.704 58.000 0.095 0.000 1.275 81 F CB -0.718 38.315 39.000 0.055 0.000 1.008 81 F HN 0.029 nan 8.300 nan 0.000 0.480 82 T N -1.624 113.073 114.554 0.238 0.000 2.777 82 T HA -0.156 4.194 4.350 0.000 0.000 0.266 82 T C 1.717 176.629 174.700 0.353 0.000 1.040 82 T CA 1.455 63.716 62.100 0.268 0.000 1.141 82 T CB -0.362 68.598 68.868 0.154 0.000 0.868 82 T HN 0.184 nan 8.240 nan 0.000 0.444 83 H N 0.828 120.020 119.070 0.203 0.000 2.319 83 H HA -0.019 4.537 4.556 0.000 0.000 0.297 83 H C 2.181 177.648 175.328 0.232 0.000 1.097 83 H CA 1.066 57.246 56.048 0.220 0.000 1.285 83 H CB -0.879 28.963 29.762 0.133 0.000 1.368 83 H HN 0.166 nan 8.280 nan 0.000 0.495 84 L N 0.587 122.036 121.223 0.377 0.000 2.083 84 L HA -0.030 4.310 4.340 0.000 0.000 0.209 84 L C 2.385 179.425 176.870 0.284 0.000 1.083 84 L CA 1.721 56.741 54.840 0.300 0.000 0.752 84 L CB -0.834 41.424 42.059 0.332 0.000 0.899 84 L HN 0.215 nan 8.230 nan 0.000 0.433 85 A N -1.542 121.490 122.820 0.355 0.000 1.930 85 A HA -0.239 4.082 4.320 0.000 0.000 0.217 85 A C 2.094 179.958 177.584 0.466 0.000 1.175 85 A CA 1.500 53.771 52.037 0.390 0.000 0.627 85 A CB -1.226 18.038 19.000 0.439 0.000 0.815 85 A HN 0.695 nan 8.150 nan 0.000 0.443 86 W N 0.518 121.889 121.300 0.118 0.000 2.409 86 W HA -0.018 4.642 4.660 0.000 0.000 0.299 86 W C 1.805 178.258 176.519 -0.110 0.000 1.203 86 W CA 0.919 58.105 57.345 -0.265 0.000 1.298 86 W CB -0.515 28.555 29.460 -0.650 0.000 1.127 86 W HN 0.303 nan 8.180 nan 0.000 0.528 87 I N 1.013 121.635 120.570 0.086 0.000 2.361 87 I HA -0.322 3.848 4.170 0.000 0.000 0.251 87 I C 1.447 177.573 176.117 0.016 0.000 1.133 87 I CA 1.194 62.474 61.300 -0.033 0.000 1.413 87 I CB -0.529 37.478 38.000 0.011 0.000 1.073 87 I HN -0.105 nan 8.210 nan 0.000 0.424 88 N N 0.244 119.006 118.700 0.102 0.000 2.449 88 N HA 0.025 4.765 4.740 0.000 0.000 0.191 88 N C -0.024 175.560 175.510 0.124 0.000 1.161 88 N CA 0.415 53.527 53.050 0.103 0.000 0.863 88 N CB 0.115 38.679 38.487 0.128 0.000 0.980 88 N HN 0.188 nan 8.380 nan 0.000 0.458 89 T N 2.220 116.862 114.554 0.147 0.000 2.795 89 T HA 0.351 4.702 4.350 0.000 0.000 0.282 89 T C -2.542 172.205 174.700 0.079 0.000 0.980 89 T CA -1.459 60.748 62.100 0.178 0.000 1.012 89 T CB 2.180 71.260 68.868 0.352 0.000 0.936 89 T HN -0.083 nan 8.240 nan 0.000 0.457 90 P HA 0.174 nan 4.420 nan 0.000 0.267 90 P C 0.722 178.030 177.300 0.014 0.000 1.200 90 P CA -0.301 62.817 63.100 0.030 0.000 0.772 90 P CB 0.677 32.403 31.700 0.043 0.000 0.855 91 R N 2.120 122.603 120.500 -0.028 0.000 2.127 91 R HA -0.174 4.166 4.340 0.000 0.000 0.238 91 R C 1.892 178.197 176.300 0.007 0.000 1.134 91 R CA 1.357 57.431 56.100 -0.043 0.000 0.975 91 R CB -0.346 29.914 30.300 -0.067 0.000 0.865 91 R HN 0.498 nan 8.270 nan 0.000 0.447 92 K N 1.019 121.431 120.400 0.021 0.000 2.209 92 K HA -0.159 4.162 4.320 0.000 0.000 0.204 92 K C 0.967 177.607 176.600 0.066 0.000 1.048 92 K CA 1.299 57.609 56.287 0.038 0.000 0.940 92 K CB 0.174 32.693 32.500 0.032 0.000 0.729 92 K HN 0.264 nan 8.250 nan 0.000 0.451 93 E N -1.489 118.764 120.200 0.087 0.000 2.476 93 E HA 0.091 4.441 4.350 0.000 0.000 0.196 93 E C 0.450 177.159 176.600 0.183 0.000 1.029 93 E CA 0.262 56.738 56.400 0.127 0.000 0.896 93 E CB 1.006 30.787 29.700 0.136 0.000 1.012 93 E HN 0.461 nan 8.360 nan 0.000 0.475 94 G N 0.835 109.733 108.800 0.165 0.000 2.184 94 G HA2 -0.201 3.759 3.960 0.000 0.000 0.206 94 G HA3 -0.201 3.759 3.960 0.000 0.000 0.206 94 G C 0.546 175.614 174.900 0.280 0.000 0.995 94 G CA -0.423 44.821 45.100 0.240 0.000 0.651 94 G HN 0.460 nan 8.290 nan 0.000 0.511 95 G N -0.830 108.044 108.800 0.123 0.000 2.588 95 G HA2 0.579 4.539 3.960 0.000 0.000 0.278 95 G HA3 0.579 4.539 3.960 0.000 0.000 0.278 95 G C 1.056 175.651 174.900 -0.507 0.000 1.307 95 G CA -0.195 44.843 45.100 -0.104 0.000 1.016 95 G HN 0.541 nan 8.290 nan 0.000 0.503 96 L N 0.092 120.902 121.223 -0.687 0.000 2.609 96 L HA 0.299 4.639 4.340 0.000 0.000 0.230 96 L C 1.692 178.377 176.870 -0.308 0.000 1.087 96 L CA 0.502 54.972 54.840 -0.617 0.000 0.874 96 L CB -0.632 40.940 42.059 -0.811 0.000 1.114 96 L HN 0.960 nan 8.230 nan 0.000 0.488 97 G N 1.124 109.804 108.800 -0.201 0.000 2.740 97 G HA2 -0.242 3.718 3.960 0.000 0.000 0.250 97 G HA3 -0.242 3.718 3.960 0.000 0.000 0.250 97 G C -2.567 172.273 174.900 -0.101 0.000 1.358 97 G CA -0.898 44.138 45.100 -0.108 0.000 0.897 97 G HN 0.067 nan 8.290 nan 0.000 0.567 98 P HA 0.402 nan 4.420 nan 0.000 0.265 98 P C 0.082 177.345 177.300 -0.062 0.000 1.193 98 P CA 0.161 63.232 63.100 -0.049 0.000 0.765 98 P CB 0.418 32.100 31.700 -0.030 0.000 0.823 99 L N 2.837 124.027 121.223 -0.054 0.000 2.333 99 L HA 0.414 4.754 4.340 0.000 0.000 0.269 99 L C 1.125 177.983 176.870 -0.020 0.000 1.010 99 L CA -0.395 54.413 54.840 -0.054 0.000 0.818 99 L CB 1.895 43.908 42.059 -0.076 0.000 1.306 99 L HN 0.369 nan 8.230 nan 0.000 0.430 100 N N 1.849 120.547 118.700 -0.004 0.000 2.275 100 N HA 0.300 5.040 4.740 0.000 0.000 0.236 100 N C -0.925 174.604 175.510 0.032 0.000 1.154 100 N CA -0.051 53.011 53.050 0.019 0.000 0.866 100 N CB 0.633 39.139 38.487 0.031 0.000 1.093 100 N HN 0.468 nan 8.380 nan 0.000 0.515 101 I N -2.986 117.594 120.570 0.017 0.000 2.802 101 I HA 0.634 4.804 4.170 0.000 0.000 0.298 101 I C -2.980 173.127 176.117 -0.017 0.000 1.176 101 I CA -2.572 58.736 61.300 0.014 0.000 1.025 101 I CB 1.895 39.910 38.000 0.024 0.000 1.243 101 I HN -0.233 nan 8.210 nan 0.000 0.424 102 P HA 0.215 nan 4.420 nan 0.000 0.268 102 P C -1.078 176.154 177.300 -0.114 0.000 1.205 102 P CA -0.077 63.002 63.100 -0.034 0.000 0.771 102 P CB 0.571 32.268 31.700 -0.005 0.000 0.858 103 L N 4.412 125.570 121.223 -0.108 0.000 2.345 103 L HA 0.333 4.674 4.340 0.000 0.000 0.274 103 L C -1.085 175.728 176.870 -0.096 0.000 0.999 103 L CA -0.477 54.234 54.840 -0.215 0.000 0.849 103 L CB 0.675 42.544 42.059 -0.317 0.000 1.220 103 L HN 0.150 nan 8.230 nan 0.000 0.422 104 L N 3.942 125.082 121.223 -0.138 0.000 2.375 104 L HA 0.695 5.035 4.340 0.000 0.000 0.271 104 L C 0.385 177.288 176.870 0.056 0.000 1.107 104 L CA 0.064 54.860 54.840 -0.073 0.000 0.806 104 L CB 1.356 43.276 42.059 -0.232 0.000 1.146 104 L HN 0.685 nan 8.230 nan 0.000 0.447 105 A N 1.178 123.994 122.820 -0.007 0.000 2.260 105 A HA 0.475 4.795 4.320 0.000 0.000 0.314 105 A C -0.381 177.137 177.584 -0.110 0.000 1.257 105 A CA -0.356 51.621 52.037 -0.099 0.000 0.871 105 A CB 0.203 19.064 19.000 -0.232 0.000 1.166 105 A HN 0.666 nan 8.150 nan 0.000 0.522 106 D N 3.017 123.353 120.400 -0.107 0.000 3.088 106 D HA 0.281 4.922 4.640 0.000 0.000 0.310 106 D C 0.875 177.140 176.300 -0.058 0.000 1.351 106 D CA -0.139 53.818 54.000 -0.071 0.000 0.921 106 D CB 0.212 40.984 40.800 -0.047 0.000 1.045 106 D HN 0.113 nan 8.370 nan 0.000 0.504 107 V N 0.563 120.436 119.914 -0.069 0.000 2.594 107 V HA -0.180 3.940 4.120 0.000 0.000 0.253 107 V C 2.515 178.588 176.094 -0.036 0.000 1.069 107 V CA 2.200 64.465 62.300 -0.059 0.000 1.082 107 V CB -0.777 31.010 31.823 -0.060 0.000 0.680 107 V HN 0.633 nan 8.190 nan 0.000 0.469 108 T N -3.204 111.336 114.554 -0.024 0.000 3.113 108 T HA -0.014 4.336 4.350 0.000 0.000 0.256 108 T C 1.281 175.977 174.700 -0.008 0.000 1.131 108 T CA 0.417 62.510 62.100 -0.013 0.000 1.074 108 T CB -0.086 68.780 68.868 -0.003 0.000 0.944 108 T HN 0.328 nan 8.240 nan 0.000 0.516 109 R N -0.696 119.801 120.500 -0.006 0.000 3.954 109 R HA -0.156 4.184 4.340 0.000 0.000 0.422 109 R C 1.265 177.577 176.300 0.021 0.000 1.091 109 R CA 1.026 57.127 56.100 0.003 0.000 1.168 109 R CB -2.166 28.128 30.300 -0.010 0.000 1.752 109 R HN 0.467 nan 8.270 nan 0.000 0.547 110 R N 0.820 121.338 120.500 0.030 0.000 2.081 110 R HA 0.038 4.378 4.340 0.000 0.000 0.235 110 R C 1.474 177.828 176.300 0.090 0.000 1.131 110 R CA 1.842 57.969 56.100 0.045 0.000 0.960 110 R CB -0.434 29.893 30.300 0.045 0.000 0.856 110 R HN 0.300 nan 8.270 nan 0.000 0.436 111 L N 0.128 121.426 121.223 0.126 0.000 2.056 111 L HA -0.040 4.300 4.340 0.000 0.000 0.207 111 L C 2.344 179.377 176.870 0.273 0.000 1.078 111 L CA 1.892 56.879 54.840 0.244 0.000 0.749 111 L CB -0.778 41.372 42.059 0.152 0.000 0.901 111 L HN 0.128 nan 8.230 nan 0.000 0.433 112 S N -0.873 114.923 115.700 0.161 0.000 2.383 112 S HA -0.172 4.298 4.470 0.000 0.000 0.227 112 S C 1.879 176.420 174.600 -0.099 0.000 1.026 112 S CA 1.155 59.294 58.200 -0.101 0.000 0.981 112 S CB -0.216 62.962 63.200 -0.037 0.000 0.818 112 S HN 0.493 nan 8.310 nan 0.000 0.472 113 E N 0.874 121.061 120.200 -0.022 0.000 2.072 113 E HA -0.126 4.224 4.350 0.000 0.000 0.191 113 E C 1.482 178.053 176.600 -0.048 0.000 0.985 113 E CA 1.004 57.385 56.400 -0.031 0.000 0.801 113 E CB -0.111 29.580 29.700 -0.014 0.000 0.750 113 E HN 0.325 nan 8.360 nan 0.000 0.452 114 D N -0.076 120.311 120.400 -0.022 0.000 2.178 114 D HA -0.139 4.501 4.640 0.000 0.000 0.201 114 D C 1.085 177.209 176.300 -0.294 0.000 0.980 114 D CA 1.096 55.032 54.000 -0.108 0.000 0.842 114 D CB -0.048 40.725 40.800 -0.046 0.000 0.948 114 D HN 0.255 nan 8.370 nan 0.000 0.472 115 Y N -0.276 119.870 120.300 -0.256 0.000 2.466 115 Y HA 0.264 4.815 4.550 0.001 0.000 0.272 115 Y C 1.672 177.408 175.900 -0.274 0.000 1.169 115 Y CA 0.241 58.080 58.100 -0.436 0.000 1.285 115 Y CB 0.382 38.361 38.460 -0.802 0.000 1.078 115 Y HN -0.026 nan 8.280 nan 0.000 0.523 116 G N 0.682 109.425 108.800 -0.096 0.000 2.249 116 G HA2 -0.297 3.663 3.960 0.000 0.000 0.273 116 G HA3 -0.297 3.663 3.960 0.000 0.000 0.273 116 G C 0.680 175.588 174.900 0.014 0.000 1.036 116 G CA 0.729 45.812 45.100 -0.029 0.000 0.824 116 G HN 0.590 nan 8.290 nan 0.000 0.504 117 V N -3.122 116.757 119.914 -0.058 0.000 3.427 117 V HA 0.663 4.784 4.120 0.000 0.000 0.305 117 V C 0.999 177.120 176.094 0.045 0.000 1.412 117 V CA -0.101 62.206 62.300 0.011 0.000 1.086 117 V CB 0.386 32.132 31.823 -0.128 0.000 0.964 117 V HN 0.390 nan 8.190 nan 0.000 0.439 118 L N 2.262 123.481 121.223 -0.006 0.000 2.416 118 L HA 0.345 4.686 4.340 0.000 0.000 0.272 118 L C 0.542 177.415 176.870 0.006 0.000 1.161 118 L CA 0.309 55.134 54.840 -0.025 0.000 0.845 118 L CB 0.792 42.830 42.059 -0.034 0.000 1.119 118 L HN 0.344 nan 8.230 nan 0.000 0.464 119 K N 3.039 123.354 120.400 -0.142 0.000 2.206 119 K HA 0.065 4.386 4.320 0.000 0.000 0.268 119 K C 1.030 177.577 176.600 -0.089 0.000 1.111 119 K CA 0.013 56.181 56.287 -0.198 0.000 0.955 119 K CB 0.727 32.844 32.500 -0.638 0.000 1.406 119 K HN 0.845 nan 8.250 nan 0.000 0.427 120 T N 2.232 116.777 114.554 -0.014 0.000 2.737 120 T HA -0.169 4.182 4.350 0.000 0.000 0.269 120 T C 1.208 175.897 174.700 -0.018 0.000 1.040 120 T CA 2.251 64.344 62.100 -0.012 0.000 1.142 120 T CB -0.132 68.740 68.868 0.008 0.000 0.861 120 T HN 0.817 nan 8.240 nan 0.000 0.456 121 D N 0.045 120.437 120.400 -0.013 0.000 2.371 121 D HA -0.036 4.605 4.640 0.000 0.000 0.221 121 D C 1.603 177.887 176.300 -0.026 0.000 0.986 121 D CA 0.806 54.799 54.000 -0.012 0.000 0.899 121 D CB -0.294 40.507 40.800 0.002 0.000 0.902 121 D HN 0.562 nan 8.370 nan 0.000 0.530 122 E N -0.999 119.171 120.200 -0.049 0.000 2.453 122 E HA 0.248 4.599 4.350 0.000 0.000 0.211 122 E C 1.117 177.682 176.600 -0.060 0.000 0.897 122 E CA 0.331 56.697 56.400 -0.056 0.000 1.063 122 E CB 0.800 30.454 29.700 -0.077 0.000 1.080 122 E HN 0.311 nan 8.360 nan 0.000 0.512 123 G N 2.605 111.366 108.800 -0.065 0.000 2.143 123 G HA2 -0.263 3.697 3.960 0.000 0.000 0.249 123 G HA3 -0.263 3.697 3.960 0.000 0.000 0.249 123 G C 0.282 175.140 174.900 -0.070 0.000 0.981 123 G CA 0.745 45.810 45.100 -0.057 0.000 0.665 123 G HN 0.364 nan 8.290 nan 0.000 0.528 124 I N -2.569 117.942 120.570 -0.099 0.000 2.846 124 I HA 0.901 5.071 4.170 0.000 0.000 0.307 124 I C 0.296 176.333 176.117 -0.133 0.000 1.053 124 I CA -1.150 60.087 61.300 -0.104 0.000 1.050 124 I CB 2.163 40.103 38.000 -0.100 0.000 1.239 124 I HN 0.380 nan 8.210 nan 0.000 0.439 125 A N 3.654 126.427 122.820 -0.078 0.000 2.354 125 A HA 0.503 4.824 4.320 0.000 0.000 0.269 125 A C -0.727 176.846 177.584 -0.017 0.000 1.109 125 A CA -0.162 51.852 52.037 -0.038 0.000 0.800 125 A CB 0.100 19.144 19.000 0.072 0.000 1.045 125 A HN 0.639 nan 8.150 nan 0.000 0.489 126 Y N 0.514 120.839 120.300 0.040 0.000 2.279 126 Y HA 0.177 4.727 4.550 0.001 0.000 0.350 126 Y C 1.390 177.366 175.900 0.127 0.000 1.288 126 Y CA 0.502 58.646 58.100 0.073 0.000 1.547 126 Y CB 0.531 39.020 38.460 0.047 0.000 1.381 126 Y HN 0.580 nan 8.280 nan 0.000 0.630 127 R N 1.210 121.926 120.500 0.360 0.000 3.268 127 R HA 0.247 4.588 4.340 0.000 0.000 0.217 127 R C -0.185 176.247 176.300 0.219 0.000 1.568 127 R CA -0.153 56.124 56.100 0.295 0.000 1.322 127 R CB -0.653 29.797 30.300 0.251 0.000 1.280 127 R HN 0.680 nan 8.270 nan 0.000 0.667 128 G N 1.995 110.943 108.800 0.247 0.000 2.335 128 G HA2 0.462 4.422 3.960 0.000 0.000 0.316 128 G HA3 0.462 4.422 3.960 0.000 0.000 0.316 128 G C -1.048 173.896 174.900 0.073 0.000 1.129 128 G CA -0.557 44.585 45.100 0.070 0.000 0.899 128 G HN 0.376 nan 8.290 nan 0.000 0.448 129 L N 2.069 123.135 121.223 -0.261 0.000 2.362 129 L HA 0.848 5.188 4.340 0.000 0.000 0.275 129 L C -1.522 175.053 176.870 -0.492 0.000 0.998 129 L CA -0.963 53.791 54.840 -0.144 0.000 0.820 129 L CB 1.462 43.526 42.059 0.008 0.000 1.270 129 L HN 0.398 nan 8.230 nan 0.000 0.415 130 F N 5.062 125.089 119.950 0.129 0.000 2.529 130 F HA 0.550 5.077 4.527 0.000 0.000 0.320 130 F C -0.210 175.646 175.800 0.093 0.000 1.118 130 F CA -0.517 57.562 58.000 0.132 0.000 0.915 130 F CB 1.925 41.035 39.000 0.184 0.000 1.161 130 F HN 0.191 nan 8.300 nan 0.000 0.445 131 I N 4.799 125.506 120.570 0.227 0.000 2.339 131 I HA 0.444 4.614 4.170 0.000 0.000 0.290 131 I C -0.685 175.484 176.117 0.087 0.000 0.994 131 I CA -0.484 60.925 61.300 0.180 0.000 1.191 131 I CB 1.420 39.546 38.000 0.210 0.000 1.343 131 I HN 0.434 nan 8.210 nan 0.000 0.458 132 I N 5.518 126.113 120.570 0.042 0.000 2.406 132 I HA 0.230 4.400 4.170 0.000 0.000 0.290 132 I C -0.256 175.609 176.117 -0.419 0.000 0.999 132 I CA -0.776 60.467 61.300 -0.096 0.000 1.124 132 I CB 1.676 39.683 38.000 0.011 0.000 1.289 132 I HN 0.578 nan 8.210 nan 0.000 0.441 133 D N 4.433 124.462 120.400 -0.618 0.000 2.447 133 D HA 0.120 4.760 4.640 0.000 0.000 0.265 133 D C 1.351 177.301 176.300 -0.583 0.000 1.250 133 D CA -0.507 52.769 54.000 -1.208 0.000 1.046 133 D CB 0.590 40.913 40.800 -0.794 0.000 1.095 133 D HN 0.574 nan 8.370 nan 0.000 0.555 134 G N -1.180 107.377 108.800 -0.406 0.000 2.559 134 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 134 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 134 G C 1.132 175.986 174.900 -0.077 0.000 1.126 134 G CA 0.205 45.240 45.100 -0.108 0.000 0.778 134 G HN 0.462 nan 8.290 nan 0.000 0.543 135 K N -0.445 119.893 120.400 -0.103 0.000 2.404 135 K HA 0.270 4.590 4.320 0.000 0.000 0.194 135 K C 1.574 178.130 176.600 -0.074 0.000 1.023 135 K CA 0.384 56.630 56.287 -0.068 0.000 1.094 135 K CB 0.390 32.857 32.500 -0.056 0.000 0.841 135 K HN 0.249 nan 8.250 nan 0.000 0.523 136 G N 1.068 109.809 108.800 -0.098 0.000 2.141 136 G HA2 -0.218 3.742 3.960 0.000 0.000 0.242 136 G HA3 -0.218 3.742 3.960 0.000 0.000 0.242 136 G C 0.014 174.870 174.900 -0.075 0.000 0.982 136 G CA -0.102 44.952 45.100 -0.077 0.000 0.662 136 G HN 0.106 nan 8.290 nan 0.000 0.527 137 V N 1.269 121.121 119.914 -0.103 0.000 2.509 137 V HA 0.603 4.724 4.120 0.000 0.000 0.284 137 V C 0.825 176.864 176.094 -0.091 0.000 1.047 137 V CA -0.760 61.490 62.300 -0.084 0.000 0.952 137 V CB 1.646 33.420 31.823 -0.081 0.000 0.988 137 V HN 0.447 nan 8.190 nan 0.000 0.469 138 L N 6.533 127.732 121.223 -0.040 0.000 2.410 138 L HA 0.339 4.679 4.340 0.000 0.000 0.273 138 L C 1.122 177.950 176.870 -0.070 0.000 1.144 138 L CA 0.709 55.546 54.840 -0.004 0.000 0.863 138 L CB 0.378 42.478 42.059 0.067 0.000 1.140 138 L HN 0.525 nan 8.230 nan 0.000 0.463 139 R N 2.346 122.748 120.500 -0.163 0.000 2.316 139 R HA 0.319 4.659 4.340 0.000 0.000 0.201 139 R C -0.182 175.943 176.300 -0.292 0.000 0.888 139 R CA 0.181 56.042 56.100 -0.398 0.000 1.041 139 R CB 0.121 29.832 30.300 -0.982 0.000 1.115 139 R HN 0.636 nan 8.270 nan 0.000 0.559 140 Q N 0.377 120.132 119.800 -0.074 0.000 2.320 140 Q HA 0.461 4.802 4.340 0.000 0.000 0.272 140 Q C -1.536 174.524 176.000 0.100 0.000 1.023 140 Q CA -0.443 55.408 55.803 0.080 0.000 0.855 140 Q CB 2.624 31.475 28.738 0.188 0.000 1.367 140 Q HN 0.055 nan 8.270 nan 0.000 0.406 141 I N 1.879 122.483 120.570 0.058 0.000 2.466 141 I HA 0.394 4.565 4.170 0.000 0.000 0.289 141 I C -0.551 175.495 176.117 -0.118 0.000 1.026 141 I CA -0.443 60.806 61.300 -0.084 0.000 1.078 141 I CB 2.426 40.449 38.000 0.038 0.000 1.249 141 I HN 0.368 nan 8.210 nan 0.000 0.429 142 T N 5.659 120.069 114.554 -0.240 0.000 2.840 142 T HA 0.556 4.906 4.350 0.000 0.000 0.287 142 T C -0.599 174.012 174.700 -0.149 0.000 0.991 142 T CA -0.473 61.557 62.100 -0.117 0.000 0.964 142 T CB 1.653 70.499 68.868 -0.037 0.000 0.954 142 T HN 0.185 nan 8.240 nan 0.000 0.438 143 V N 4.268 124.131 119.914 -0.086 0.000 2.525 143 V HA 0.532 4.652 4.120 0.000 0.000 0.299 143 V C -0.651 175.424 176.094 -0.031 0.000 1.034 143 V CA -1.101 61.163 62.300 -0.060 0.000 0.863 143 V CB 1.881 33.660 31.823 -0.073 0.000 0.999 143 V HN 0.717 nan 8.190 nan 0.000 0.423 144 N N 2.136 120.852 118.700 0.027 0.000 2.417 144 N HA 0.410 5.150 4.740 0.000 0.000 0.300 144 N C -0.504 175.047 175.510 0.069 0.000 1.102 144 N CA -0.620 52.453 53.050 0.038 0.000 0.886 144 N CB 1.404 39.940 38.487 0.081 0.000 1.203 144 N HN 0.738 nan 8.380 nan 0.000 0.496 145 D N 0.392 120.812 120.400 0.034 0.000 2.362 145 D HA 0.036 4.676 4.640 0.000 0.000 0.238 145 D C 1.419 177.848 176.300 0.216 0.000 1.212 145 D CA -0.009 54.072 54.000 0.135 0.000 0.902 145 D CB 0.790 41.636 40.800 0.076 0.000 1.180 145 D HN 0.375 nan 8.370 nan 0.000 0.445 146 L N 1.886 123.279 121.223 0.282 0.000 2.042 146 L HA -0.119 4.222 4.340 0.000 0.000 0.210 146 L C -0.571 176.402 176.870 0.171 0.000 1.076 146 L CA 0.884 55.857 54.840 0.221 0.000 0.749 146 L CB -1.595 40.573 42.059 0.182 0.000 0.893 146 L HN 0.462 nan 8.230 nan 0.000 0.432 147 P HA -0.021 nan 4.420 nan 0.000 0.230 147 P C 0.048 177.410 177.300 0.105 0.000 1.158 147 P CA 0.876 64.046 63.100 0.117 0.000 0.769 147 P CB 0.153 31.907 31.700 0.090 0.000 0.807 148 V N 0.107 120.083 119.914 0.103 0.000 2.409 148 V HA 0.552 4.672 4.120 0.000 0.000 0.291 148 V C 0.913 177.061 176.094 0.090 0.000 1.020 148 V CA -0.986 61.364 62.300 0.083 0.000 0.848 148 V CB 1.204 33.065 31.823 0.063 0.000 0.990 148 V HN 0.018 nan 8.190 nan 0.000 0.430 149 G N 4.183 113.030 108.800 0.078 0.000 2.614 149 G HA2 0.344 4.304 3.960 0.000 0.000 0.239 149 G HA3 0.344 4.304 3.960 0.000 0.000 0.239 149 G C 0.065 174.995 174.900 0.051 0.000 1.240 149 G CA -0.294 44.848 45.100 0.069 0.000 0.842 149 G HN 0.687 nan 8.290 nan 0.000 0.584 150 R N -0.578 119.953 120.500 0.052 0.000 2.571 150 R HA 0.513 4.853 4.340 0.000 0.000 0.259 150 R C 0.232 176.519 176.300 -0.021 0.000 1.226 150 R CA -0.361 55.765 56.100 0.042 0.000 1.157 150 R CB 0.742 31.101 30.300 0.097 0.000 1.220 150 R HN 0.487 nan 8.270 nan 0.000 0.605 151 S N -0.355 115.334 115.700 -0.018 0.000 2.530 151 S HA 0.171 4.642 4.470 0.000 0.000 0.322 151 S C 0.900 175.434 174.600 -0.111 0.000 1.085 151 S CA -0.834 57.325 58.200 -0.069 0.000 1.096 151 S CB 1.371 64.556 63.200 -0.024 0.000 0.988 151 S HN 0.381 nan 8.310 nan 0.000 0.466 152 V N 4.448 124.184 119.914 -0.297 0.000 2.343 152 V HA -0.105 4.015 4.120 0.000 0.000 0.247 152 V C 2.095 178.165 176.094 -0.041 0.000 1.051 152 V CA 1.958 64.037 62.300 -0.369 0.000 1.036 152 V CB -0.591 30.864 31.823 -0.613 0.000 0.654 152 V HN 0.777 nan 8.190 nan 0.000 0.451 153 D N -0.145 120.215 120.400 -0.066 0.000 2.123 153 D HA -0.209 4.431 4.640 0.000 0.000 0.196 153 D C 2.204 178.516 176.300 0.019 0.000 0.992 153 D CA 1.718 55.697 54.000 -0.034 0.000 0.833 153 D CB -0.120 40.650 40.800 -0.050 0.000 0.954 153 D HN 0.536 nan 8.370 nan 0.000 0.455 154 E N 0.809 121.031 120.200 0.037 0.000 2.106 154 E HA -0.063 4.287 4.350 0.000 0.000 0.192 154 E C 1.870 178.559 176.600 0.148 0.000 0.984 154 E CA 1.296 57.741 56.400 0.075 0.000 0.806 154 E CB -0.271 29.467 29.700 0.063 0.000 0.750 154 E HN 0.155 nan 8.360 nan 0.000 0.458 155 A N 0.501 123.451 122.820 0.217 0.000 1.902 155 A HA -0.141 4.179 4.320 0.000 0.000 0.217 155 A C 2.190 180.025 177.584 0.418 0.000 1.181 155 A CA 1.530 53.782 52.037 0.358 0.000 0.623 155 A CB -0.827 18.478 19.000 0.509 0.000 0.818 155 A HN 0.391 nan 8.150 nan 0.000 0.443 156 L N -0.179 121.230 121.223 0.310 0.000 2.083 156 L HA -0.110 4.230 4.340 0.000 0.000 0.209 156 L C 2.471 179.364 176.870 0.038 0.000 1.083 156 L CA 2.299 57.127 54.840 -0.019 0.000 0.752 156 L CB -0.556 41.309 42.059 -0.324 0.000 0.899 156 L HN 0.483 nan 8.230 nan 0.000 0.433 157 R N -0.782 119.765 120.500 0.077 0.000 2.081 157 R HA -0.142 4.198 4.340 0.000 0.000 0.235 157 R C 2.274 178.678 176.300 0.172 0.000 1.131 157 R CA 1.723 57.892 56.100 0.117 0.000 0.960 157 R CB -0.326 30.027 30.300 0.088 0.000 0.856 157 R HN 0.425 nan 8.270 nan 0.000 0.436 158 L N 0.140 121.464 121.223 0.168 0.000 2.017 158 L HA -0.170 4.170 4.340 0.000 0.000 0.208 158 L C 2.487 179.511 176.870 0.257 0.000 1.073 158 L CA 1.006 55.953 54.840 0.178 0.000 0.745 158 L CB -0.413 41.815 42.059 0.281 0.000 0.894 158 L HN 0.065 nan 8.230 nan 0.000 0.432 159 V N -0.382 119.699 119.914 0.278 0.000 2.287 159 V HA -0.338 3.783 4.120 0.000 0.000 0.248 159 V C 2.477 178.588 176.094 0.029 0.000 1.053 159 V CA 1.850 64.260 62.300 0.184 0.000 1.027 159 V CB -0.584 31.380 31.823 0.235 0.000 0.646 159 V HN 0.498 nan 8.190 nan 0.000 0.447 160 Q N -0.292 119.563 119.800 0.093 0.000 2.084 160 Q HA -0.168 4.172 4.340 0.000 0.000 0.202 160 Q C 2.378 178.431 176.000 0.087 0.000 0.978 160 Q CA 1.850 57.746 55.803 0.156 0.000 0.844 160 Q CB -0.424 28.497 28.738 0.305 0.000 0.898 160 Q HN 0.687 nan 8.270 nan 0.000 0.426 161 A N 0.016 122.794 122.820 -0.071 0.000 1.929 161 A HA -0.129 4.191 4.320 0.000 0.000 0.216 161 A C 1.703 179.022 177.584 -0.441 0.000 1.176 161 A CA 0.954 52.622 52.037 -0.615 0.000 0.628 161 A CB -0.569 18.065 19.000 -0.611 0.000 0.816 161 A HN 0.283 nan 8.150 nan 0.000 0.444 162 F N 0.280 120.172 119.950 -0.096 0.000 2.146 162 F HA -0.151 4.376 4.527 0.000 0.000 0.298 162 F C 2.727 178.509 175.800 -0.031 0.000 1.096 162 F CA 1.730 59.724 58.000 -0.009 0.000 1.275 162 F CB -0.591 38.501 39.000 0.152 0.000 1.008 162 F HN 0.279 nan 8.300 nan 0.000 0.480 163 Q N -1.351 118.444 119.800 -0.009 0.000 2.124 163 Q HA -0.253 4.087 4.340 0.000 0.000 0.202 163 Q C 2.070 178.105 176.000 0.058 0.000 0.977 163 Q CA 1.786 57.574 55.803 -0.024 0.000 0.850 163 Q CB -0.538 28.123 28.738 -0.128 0.000 0.901 163 Q HN 0.496 nan 8.270 nan 0.000 0.429 164 Y N 1.441 121.714 120.300 -0.045 0.000 2.145 164 Y HA -0.265 4.285 4.550 0.000 0.000 0.286 164 Y C 2.721 178.644 175.900 0.038 0.000 1.145 164 Y CA 2.073 60.171 58.100 -0.003 0.000 1.148 164 Y CB -0.327 37.938 38.460 -0.324 0.000 0.981 164 Y HN 0.226 nan 8.280 nan 0.000 0.507 165 T N -3.006 111.573 114.554 0.042 0.000 2.951 165 T HA -0.128 4.222 4.350 0.000 0.000 0.268 165 T C 1.510 176.229 174.700 0.031 0.000 1.073 165 T CA 1.356 63.469 62.100 0.021 0.000 1.134 165 T CB -0.395 68.456 68.868 -0.029 0.000 0.884 165 T HN 0.226 nan 8.240 nan 0.000 0.479 166 D N 1.397 121.837 120.400 0.067 0.000 2.144 166 D HA -0.048 4.593 4.640 0.000 0.000 0.199 166 D C 2.207 178.485 176.300 -0.037 0.000 0.984 166 D CA 0.970 55.008 54.000 0.063 0.000 0.834 166 D CB -0.091 40.791 40.800 0.136 0.000 0.955 166 D HN 0.415 nan 8.370 nan 0.000 0.465 167 E N -0.435 119.689 120.200 -0.125 0.000 2.400 167 E HA 0.061 4.412 4.350 0.000 0.000 0.195 167 E C 0.072 176.319 176.600 -0.589 0.000 1.012 167 E CA 0.306 56.505 56.400 -0.334 0.000 0.875 167 E CB 0.208 29.666 29.700 -0.404 0.000 0.859 167 E HN 0.455 nan 8.360 nan 0.000 0.498 168 H N -1.556 117.351 119.070 -0.273 0.000 2.771 168 H HA 0.530 5.086 4.556 0.000 0.000 0.367 168 H C 0.563 175.820 175.328 -0.119 0.000 1.172 168 H CA -0.506 55.401 56.048 -0.236 0.000 1.186 168 H CB 1.593 31.094 29.762 -0.435 0.000 1.790 168 H HN -0.031 nan 8.280 nan 0.000 0.556 169 G N 1.405 110.238 108.800 0.054 0.000 3.458 169 G HA2 0.215 4.175 3.960 0.000 0.000 0.256 169 G HA3 0.215 4.175 3.960 0.000 0.000 0.256 169 G C -0.556 174.370 174.900 0.043 0.000 0.938 169 G CA -0.218 44.901 45.100 0.031 0.000 1.890 169 G HN 0.449 nan 8.290 nan 0.000 0.639 170 E N -0.236 119.995 120.200 0.052 0.000 2.390 170 E HA 0.410 4.760 4.350 0.000 0.000 0.277 170 E C -0.720 175.875 176.600 -0.009 0.000 0.939 170 E CA -0.736 55.688 56.400 0.040 0.000 0.769 170 E CB 2.520 32.304 29.700 0.141 0.000 1.251 170 E HN 0.183 nan 8.360 nan 0.000 0.450 171 V N -2.243 117.618 119.914 -0.089 0.000 3.019 171 V HA 0.661 4.781 4.120 0.000 0.000 0.317 171 V C -0.268 175.667 176.094 -0.265 0.000 1.094 171 V CA -0.816 61.390 62.300 -0.156 0.000 1.000 171 V CB 1.745 33.486 31.823 -0.136 0.000 1.060 171 V HN 0.767 nan 8.190 nan 0.000 0.443 172 C N 3.644 122.733 119.300 -0.351 0.000 2.264 172 C HA 0.679 5.139 4.460 0.000 0.000 0.324 172 C C -1.755 173.085 174.990 -0.251 0.000 1.267 172 C CA -0.551 58.193 59.018 -0.456 0.000 1.618 172 C CB 0.174 27.435 27.740 -0.798 0.000 2.278 172 C HN 0.873 nan 8.230 nan 0.000 0.499 173 P HA 0.254 nan 4.420 nan 0.000 0.271 173 P C -0.281 177.012 177.300 -0.011 0.000 1.244 173 P CA -0.122 62.906 63.100 -0.120 0.000 0.793 173 P CB 0.451 32.077 31.700 -0.125 0.000 0.984 174 A N 0.887 123.709 122.820 0.002 0.000 2.565 174 A HA 0.382 4.703 4.320 0.000 0.000 0.237 174 A C 1.488 179.109 177.584 0.062 0.000 1.053 174 A CA 0.704 52.760 52.037 0.031 0.000 0.755 174 A CB -1.524 17.497 19.000 0.035 0.000 0.980 174 A HN 0.917 nan 8.150 nan 0.000 0.506 175 G N 0.796 109.635 108.800 0.065 0.000 2.168 175 G HA2 -0.309 3.651 3.960 0.000 0.000 0.263 175 G HA3 -0.309 3.651 3.960 0.000 0.000 0.263 175 G C 0.259 175.210 174.900 0.085 0.000 0.977 175 G CA 0.516 45.653 45.100 0.061 0.000 0.659 175 G HN 1.674 nan 8.290 nan 0.000 0.533 176 W N 1.757 123.004 121.300 -0.089 0.000 2.231 176 W HA 0.503 5.163 4.660 0.001 0.000 0.341 176 W C 0.484 176.931 176.519 -0.121 0.000 1.298 176 W CA 0.562 57.835 57.345 -0.120 0.000 1.266 176 W CB 0.435 29.792 29.460 -0.172 0.000 1.172 176 W HN 0.181 nan 8.180 nan 0.000 0.568 177 K N 6.000 125.825 120.400 -0.959 0.000 2.482 177 K HA 0.366 4.686 4.320 0.000 0.000 0.257 177 K C -2.533 172.921 176.600 -1.910 0.000 0.969 177 K CA -2.119 53.479 56.287 -1.148 0.000 0.842 177 K CB 1.737 33.919 32.500 -0.530 0.000 1.359 177 K HN 0.101 nan 8.250 nan 0.000 0.441 178 P HA -0.067 nan 4.420 nan 0.000 0.262 178 P C 0.528 177.479 177.300 -0.582 0.000 1.182 178 P CA 1.195 63.786 63.100 -0.848 0.000 0.761 178 P CB 0.372 31.866 31.700 -0.344 0.000 0.795 179 G N 1.773 110.313 108.800 -0.433 0.000 2.258 179 G HA2 -0.232 3.728 3.960 0.000 0.000 0.233 179 G HA3 -0.232 3.728 3.960 0.000 0.000 0.233 179 G C 0.523 175.244 174.900 -0.298 0.000 1.006 179 G CA 0.017 44.949 45.100 -0.280 0.000 0.620 179 G HN 0.572 nan 8.290 nan 0.000 0.511 180 S N 1.357 116.743 115.700 -0.522 0.000 2.600 180 S HA 0.479 4.949 4.470 0.000 0.000 0.265 180 S C 0.053 174.605 174.600 -0.080 0.000 1.325 180 S CA -0.364 57.629 58.200 -0.344 0.000 1.002 180 S CB 0.814 63.717 63.200 -0.496 0.000 0.921 180 S HN 0.372 nan 8.310 nan 0.000 0.554 181 D N 1.772 122.220 120.400 0.080 0.000 2.372 181 D HA 0.384 5.025 4.640 0.000 0.000 0.243 181 D C 0.501 176.921 176.300 0.199 0.000 1.121 181 D CA 0.220 54.331 54.000 0.185 0.000 0.898 181 D CB 0.840 41.847 40.800 0.345 0.000 1.202 181 D HN 0.605 nan 8.370 nan 0.000 0.428 182 T N -1.981 112.645 114.554 0.120 0.000 2.888 182 T HA 0.770 5.120 4.350 0.000 0.000 0.288 182 T C 0.068 174.696 174.700 -0.120 0.000 1.063 182 T CA -0.899 61.182 62.100 -0.033 0.000 1.010 182 T CB 0.915 69.754 68.868 -0.048 0.000 1.214 182 T HN 0.234 nan 8.240 nan 0.000 0.533 183 I N 0.691 121.089 120.570 -0.287 0.000 2.474 183 I HA 0.409 4.579 4.170 0.000 0.000 0.294 183 I C -0.044 175.970 176.117 -0.172 0.000 1.005 183 I CA -1.177 59.919 61.300 -0.340 0.000 1.113 183 I CB 2.080 39.705 38.000 -0.625 0.000 1.289 183 I HN 0.497 nan 8.210 nan 0.000 0.436 184 K N 6.635 126.974 120.400 -0.101 0.000 2.312 184 K HA 0.234 4.555 4.320 0.000 0.000 0.287 184 K C -2.143 174.424 176.600 -0.054 0.000 1.062 184 K CA -1.322 54.938 56.287 -0.045 0.000 0.934 184 K CB 0.618 33.114 32.500 -0.006 0.000 1.027 184 K HN 0.320 nan 8.250 nan 0.000 0.478 185 P HA 0.020 nan 4.420 nan 0.000 0.225 185 P C -1.638 175.665 177.300 0.005 0.000 1.813 185 P CA -0.257 62.828 63.100 -0.025 0.000 1.013 185 P CB -0.428 31.256 31.700 -0.025 0.000 1.961 186 N N -1.650 117.060 118.700 0.018 0.000 2.484 186 N HA 0.153 4.894 4.740 0.000 0.000 0.269 186 N C 0.501 176.047 175.510 0.059 0.000 1.237 186 N CA -0.991 52.080 53.050 0.035 0.000 0.838 186 N CB 0.649 39.153 38.487 0.028 0.000 1.593 186 N HN -0.321 nan 8.380 nan 0.000 0.485 187 V N 0.301 120.255 119.914 0.066 0.000 2.252 187 V HA -0.280 3.840 4.120 0.000 0.000 0.249 187 V C 1.302 177.455 176.094 0.099 0.000 1.056 187 V CA 2.224 64.578 62.300 0.090 0.000 1.022 187 V CB -0.651 31.212 31.823 0.066 0.000 0.641 187 V HN 0.755 nan 8.190 nan 0.000 0.445 188 D N -0.014 120.428 120.400 0.071 0.000 2.084 188 D HA -0.143 4.497 4.640 0.000 0.000 0.196 188 D C 1.933 178.278 176.300 0.075 0.000 0.985 188 D CA 1.510 55.552 54.000 0.070 0.000 0.826 188 D CB -0.472 40.358 40.800 0.050 0.000 0.978 188 D HN 0.425 nan 8.370 nan 0.000 0.456 189 D N 0.145 120.580 120.400 0.058 0.000 2.219 189 D HA -0.101 4.539 4.640 0.000 0.000 0.205 189 D C 2.121 178.446 176.300 0.041 0.000 0.970 189 D CA 0.878 54.906 54.000 0.046 0.000 0.851 189 D CB -0.321 40.498 40.800 0.030 0.000 0.943 189 D HN 0.189 nan 8.370 nan 0.000 0.488 190 S N 0.514 116.243 115.700 0.048 0.000 2.419 190 S HA -0.131 4.340 4.470 0.000 0.000 0.233 190 S C 1.721 176.351 174.600 0.050 0.000 1.016 190 S CA 0.580 58.769 58.200 -0.019 0.000 0.974 190 S CB -0.080 63.167 63.200 0.078 0.000 0.786 190 S HN 0.038 nan 8.310 nan 0.000 0.492 191 K N 2.174 122.689 120.400 0.191 0.000 2.152 191 K HA -0.144 4.176 4.320 0.000 0.000 0.206 191 K C 2.216 178.910 176.600 0.157 0.000 1.048 191 K CA 1.660 58.092 56.287 0.241 0.000 0.933 191 K CB -0.598 32.006 32.500 0.174 0.000 0.721 191 K HN 0.884 nan 8.250 nan 0.000 0.447 192 E N 0.098 120.356 120.200 0.097 0.000 2.038 192 E HA -0.264 4.086 4.350 0.000 0.000 0.195 192 E C 2.208 178.861 176.600 0.088 0.000 1.000 192 E CA 1.284 57.732 56.400 0.079 0.000 0.803 192 E CB -0.925 28.813 29.700 0.064 0.000 0.750 192 E HN 0.353 nan 8.360 nan 0.000 0.448 193 Y N 1.277 121.530 120.300 -0.079 0.000 2.097 193 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 193 Y C 2.136 178.020 175.900 -0.027 0.000 1.152 193 Y CA 1.879 59.907 58.100 -0.121 0.000 1.136 193 Y CB -0.435 37.783 38.460 -0.405 0.000 0.975 193 Y HN -0.082 nan 8.280 nan 0.000 0.498 194 F N 0.248 120.334 119.950 0.227 0.000 2.216 194 F HA -0.200 4.328 4.527 0.001 0.000 0.300 194 F C 2.862 178.683 175.800 0.035 0.000 1.085 194 F CA 1.510 59.592 58.000 0.137 0.000 1.326 194 F CB -1.273 37.821 39.000 0.157 0.000 1.027 194 F HN 0.227 nan 8.300 nan 0.000 0.497 195 S N -0.517 115.305 115.700 0.204 0.000 2.470 195 S HA -0.123 4.348 4.470 0.000 0.000 0.225 195 S C 1.896 176.515 174.600 0.032 0.000 1.006 195 S CA 0.720 58.983 58.200 0.105 0.000 0.934 195 S CB -0.422 62.832 63.200 0.090 0.000 0.778 195 S HN 0.454 nan 8.310 nan 0.000 0.517 196 K N 0.369 120.768 120.400 -0.000 0.000 2.305 196 K HA 0.047 4.367 4.320 0.000 0.000 0.199 196 K C 1.717 178.179 176.600 -0.230 0.000 1.047 196 K CA 0.831 57.067 56.287 -0.085 0.000 0.976 196 K CB -0.105 32.365 32.500 -0.050 0.000 0.765 196 K HN 0.502 nan 8.250 nan 0.000 0.474 197 H N -0.570 118.348 119.070 -0.253 0.000 2.740 197 H HA 0.226 4.783 4.556 0.000 0.000 0.265 197 H C -0.050 175.214 175.328 -0.106 0.000 0.978 197 H CA -0.011 55.880 56.048 -0.262 0.000 1.198 197 H CB 0.681 30.099 29.762 -0.574 0.000 1.467 197 H HN 0.178 nan 8.280 nan 0.000 0.511 198 N N 0.000 118.720 118.700 0.033 0.000 1.763 198 N HA 0.000 4.740 4.740 0.000 0.000 0.220 198 N CA 0.000 53.075 53.050 0.041 0.000 0.885 198 N CB 0.000 38.537 38.487 0.083 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667