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_B 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 0.000 174.588 174.600 -0.019 0.000 1.055 3 S CA 0.000 58.237 58.200 0.062 0.000 1.107 3 S CB 0.000 63.323 63.200 0.206 0.000 0.593 4 G N 5.408 114.188 108.800 -0.033 0.000 2.596 4 G HA2 -0.333 3.627 3.960 -0.001 0.000 0.304 4 G HA3 -0.333 3.627 3.960 -0.001 0.000 0.304 4 G C 0.535 175.373 174.900 -0.104 0.000 1.189 4 G CA 0.639 45.696 45.100 -0.071 0.000 0.986 4 G HN 0.724 nan 8.290 nan 0.000 0.548 5 N N 2.153 120.751 118.700 -0.169 0.000 2.412 5 N HA 0.367 5.107 4.740 -0.001 0.000 0.184 5 N C 0.993 176.370 175.510 -0.222 0.000 1.101 5 N CA 0.980 53.926 53.050 -0.174 0.000 0.881 5 N CB 0.056 38.431 38.487 -0.186 0.000 0.969 5 N HN 0.964 nan 8.380 nan 0.000 0.459 6 A N 1.470 124.119 122.820 -0.286 0.000 2.404 6 A HA 0.394 4.713 4.320 -0.001 0.000 0.273 6 A C 0.113 177.650 177.584 -0.078 0.000 1.144 6 A CA -0.068 51.809 52.037 -0.266 0.000 0.806 6 A CB 0.372 19.163 19.000 -0.349 0.000 1.080 6 A HN -0.030 nan 8.150 nan 0.000 0.509 7 R N 2.867 123.333 120.500 -0.057 0.000 2.532 7 R HA 0.332 4.672 4.340 -0.001 0.000 0.297 7 R C -0.474 175.831 176.300 0.009 0.000 0.984 7 R CA -0.876 55.217 56.100 -0.011 0.000 0.884 7 R CB 1.208 31.492 30.300 -0.025 0.000 1.182 7 R HN 0.695 nan 8.270 nan 0.000 0.442 8 I N 1.780 122.370 120.570 0.033 0.000 2.775 8 I HA -0.071 4.099 4.170 -0.001 0.000 0.290 8 I C 1.518 177.640 176.117 0.008 0.000 1.203 8 I CA 1.450 62.766 61.300 0.027 0.000 1.433 8 I CB 0.030 38.055 38.000 0.042 0.000 1.354 8 I HN 0.967 nan 8.210 nan 0.000 0.579 9 G N 5.557 114.352 108.800 -0.008 0.000 2.179 9 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.260 9 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.260 9 G C 0.318 175.208 174.900 -0.017 0.000 0.977 9 G CA 0.024 45.119 45.100 -0.009 0.000 0.641 9 G HN 0.598 nan 8.290 nan 0.000 0.533 10 K N 0.452 120.839 120.400 -0.022 0.000 2.281 10 K HA 0.571 4.891 4.320 -0.001 0.000 0.242 10 K C -2.766 173.810 176.600 -0.039 0.000 0.971 10 K CA -2.428 53.841 56.287 -0.030 0.000 0.834 10 K CB 1.866 34.346 32.500 -0.033 0.000 1.181 10 K HN -0.116 nan 8.250 nan 0.000 0.435 11 P HA -0.081 nan 4.420 nan 0.000 0.261 11 P C -0.973 176.297 177.300 -0.051 0.000 1.183 11 P CA 0.167 63.240 63.100 -0.044 0.000 0.761 11 P CB 0.410 32.083 31.700 -0.044 0.000 0.785 12 A N 6.337 129.142 122.820 -0.026 0.000 2.483 12 A HA 0.280 4.599 4.320 -0.001 0.000 0.238 12 A C -1.945 175.610 177.584 -0.048 0.000 1.070 12 A CA -0.975 51.057 52.037 -0.009 0.000 0.770 12 A CB -1.252 17.830 19.000 0.136 0.000 1.008 12 A HN 0.417 nan 8.150 nan 0.000 0.497 13 P HA 0.045 nan 4.420 nan 0.000 0.261 13 P C -0.433 176.923 177.300 0.095 0.000 1.183 13 P CA 0.111 63.108 63.100 -0.171 0.000 0.761 13 P CB 0.367 31.756 31.700 -0.519 0.000 0.785 14 D N 2.675 123.093 120.400 0.030 0.000 2.399 14 D HA 0.239 4.878 4.640 -0.001 0.000 0.241 14 D C -0.548 175.833 176.300 0.135 0.000 1.133 14 D CA 0.352 54.346 54.000 -0.010 0.000 0.890 14 D CB 0.102 40.869 40.800 -0.056 0.000 1.201 14 D HN 0.207 nan 8.370 nan 0.000 0.432 15 F N -0.366 119.631 119.950 0.079 0.000 2.645 15 F HA 0.609 5.135 4.527 -0.001 0.000 0.310 15 F C -1.016 174.806 175.800 0.037 0.000 1.102 15 F CA -1.213 56.828 58.000 0.069 0.000 0.952 15 F CB 1.409 40.457 39.000 0.080 0.000 1.326 15 F HN 0.193 nan 8.300 nan 0.000 0.456 16 K N 1.959 122.527 120.400 0.281 0.000 2.550 16 K HA 0.852 5.171 4.320 -0.001 0.000 0.252 16 K C -2.143 174.550 176.600 0.156 0.000 0.943 16 K CA -0.578 55.812 56.287 0.172 0.000 0.806 16 K CB 2.126 34.664 32.500 0.063 0.000 1.289 16 K HN 1.450 nan 8.250 nan 0.000 0.435 17 A N 1.986 124.884 122.820 0.130 0.000 2.610 17 A HA 0.563 4.882 4.320 -0.001 0.000 0.291 17 A C -1.154 176.443 177.584 0.023 0.000 1.086 17 A CA -0.720 51.349 52.037 0.053 0.000 0.677 17 A CB 1.737 20.749 19.000 0.020 0.000 1.278 17 A HN 0.545 nan 8.150 nan 0.000 0.414 18 T N 1.216 115.753 114.554 -0.028 0.000 2.869 18 T HA 0.619 4.969 4.350 -0.001 0.000 0.295 18 T C 0.247 174.917 174.700 -0.051 0.000 0.987 18 T CA 0.761 62.825 62.100 -0.060 0.000 1.109 18 T CB 1.034 69.808 68.868 -0.157 0.000 0.932 18 T HN 1.530 nan 8.240 nan 0.000 0.518 19 A N 2.395 125.215 122.820 -0.000 0.000 2.527 19 A HA 0.749 5.069 4.320 -0.001 0.000 0.293 19 A C -0.861 176.797 177.584 0.123 0.000 1.117 19 A CA -0.717 51.348 52.037 0.046 0.000 0.723 19 A CB 1.406 20.431 19.000 0.041 0.000 1.313 19 A HN 0.616 nan 8.150 nan 0.000 0.411 20 V N 1.351 121.360 119.914 0.159 0.000 2.385 20 V HA 0.448 4.567 4.120 -0.001 0.000 0.269 20 V C -0.505 175.648 176.094 0.098 0.000 1.043 20 V CA -0.227 62.197 62.300 0.206 0.000 0.906 20 V CB 0.848 32.812 31.823 0.235 0.000 0.995 20 V HN 0.575 nan 8.190 nan 0.000 0.467 21 V N 4.160 124.125 119.914 0.084 0.000 2.444 21 V HA 0.448 4.568 4.120 -0.001 0.000 0.294 21 V C -0.053 176.056 176.094 0.025 0.000 1.022 21 V CA -0.687 61.641 62.300 0.047 0.000 0.850 21 V CB 1.520 33.374 31.823 0.051 0.000 0.992 21 V HN 0.930 nan 8.190 nan 0.000 0.426 22 D N 4.187 124.595 120.400 0.013 0.000 2.689 22 D HA -0.188 4.451 4.640 -0.001 0.000 0.237 22 D C 1.357 177.648 176.300 -0.015 0.000 1.148 22 D CA 1.689 55.689 54.000 -0.001 0.000 0.656 22 D CB -1.022 39.779 40.800 0.001 0.000 1.050 22 D HN 1.463 nan 8.370 nan 0.000 0.426 23 G N -1.629 107.163 108.800 -0.013 0.000 2.175 23 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.265 23 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.265 23 G C 0.409 175.243 174.900 -0.111 0.000 0.979 23 G CA 0.965 46.041 45.100 -0.040 0.000 0.663 23 G HN 1.285 nan 8.290 nan 0.000 0.533 24 A N -1.010 121.750 122.820 -0.099 0.000 2.485 24 A HA 0.887 5.207 4.320 -0.001 0.000 0.292 24 A C -0.619 176.934 177.584 -0.052 0.000 1.147 24 A CA -0.865 51.047 52.037 -0.208 0.000 0.750 24 A CB 1.012 19.937 19.000 -0.124 0.000 1.331 24 A HN 0.586 nan 8.150 nan 0.000 0.419 25 F N 0.861 120.785 119.950 -0.043 0.000 2.394 25 F HA 0.690 5.217 4.527 -0.001 0.000 0.340 25 F C 0.590 176.370 175.800 -0.034 0.000 1.105 25 F CA -0.468 57.495 58.000 -0.062 0.000 1.124 25 F CB 1.224 40.154 39.000 -0.116 0.000 1.145 25 F HN 0.589 nan 8.300 nan 0.000 0.505 26 K N 1.618 122.120 120.400 0.170 0.000 2.546 26 K HA 0.218 4.537 4.320 -0.001 0.000 0.264 26 K C -1.214 175.425 176.600 0.065 0.000 0.937 26 K CA -0.666 55.676 56.287 0.091 0.000 0.833 26 K CB 2.207 34.750 32.500 0.072 0.000 1.378 26 K HN 0.752 nan 8.250 nan 0.000 0.432 27 E N 2.835 123.063 120.200 0.047 0.000 2.316 27 E HA 0.216 4.566 4.350 -0.001 0.000 0.275 27 E C -1.259 175.375 176.600 0.057 0.000 1.029 27 E CA -0.492 55.932 56.400 0.040 0.000 0.871 27 E CB 1.182 30.898 29.700 0.027 0.000 1.022 27 E HN 0.274 nan 8.360 nan 0.000 0.418 28 V N 5.430 125.397 119.914 0.090 0.000 2.495 28 V HA 0.392 4.512 4.120 -0.001 0.000 0.298 28 V C -0.461 175.744 176.094 0.185 0.000 1.031 28 V CA -0.586 61.807 62.300 0.155 0.000 0.871 28 V CB 1.668 33.614 31.823 0.206 0.000 0.988 28 V HN 0.707 nan 8.190 nan 0.000 0.432 29 K N 3.594 124.079 120.400 0.142 0.000 2.502 29 K HA 0.529 4.848 4.320 -0.001 0.000 0.257 29 K C 0.216 176.732 176.600 -0.140 0.000 0.938 29 K CA -0.883 55.398 56.287 -0.010 0.000 0.819 29 K CB 2.202 34.671 32.500 -0.051 0.000 1.333 29 K HN 0.298 nan 8.250 nan 0.000 0.434 30 L N 2.279 123.077 121.223 -0.709 0.000 2.081 30 L HA -0.224 4.115 4.340 -0.001 0.000 0.212 30 L C 2.183 178.963 176.870 -0.150 0.000 1.080 30 L CA 2.757 57.225 54.840 -0.621 0.000 0.754 30 L CB -0.673 40.806 42.059 -0.966 0.000 0.893 30 L HN 0.957 nan 8.230 nan 0.000 0.433 31 S N -1.974 113.626 115.700 -0.168 0.000 2.469 31 S HA -0.157 4.313 4.470 -0.001 0.000 0.238 31 S C 1.585 176.113 174.600 -0.119 0.000 0.998 31 S CA 0.948 59.083 58.200 -0.109 0.000 0.957 31 S CB -0.748 62.391 63.200 -0.101 0.000 0.764 31 S HN 0.526 nan 8.310 nan 0.000 0.514 32 D N 0.911 121.197 120.400 -0.191 0.000 2.218 32 D HA -0.058 4.582 4.640 -0.001 0.000 0.204 32 D C 0.538 176.523 176.300 -0.525 0.000 0.976 32 D CA 1.055 54.814 54.000 -0.402 0.000 0.853 32 D CB -0.313 40.104 40.800 -0.638 0.000 0.939 32 D HN 0.665 nan 8.370 nan 0.000 0.481 33 Y N 0.501 120.777 120.300 -0.040 0.000 2.571 33 Y HA 0.205 4.755 4.550 -0.001 0.000 0.275 33 Y C 0.570 176.462 175.900 -0.014 0.000 1.179 33 Y CA -0.407 57.688 58.100 -0.009 0.000 1.242 33 Y CB -0.020 38.446 38.460 0.010 0.000 1.126 33 Y HN -0.353 nan 8.280 nan 0.000 0.524 34 K N 0.477 120.900 120.400 0.038 0.000 2.484 34 K HA 0.162 4.482 4.320 -0.001 0.000 0.280 34 K C 1.203 177.825 176.600 0.037 0.000 1.013 34 K CA 1.176 57.476 56.287 0.021 0.000 1.029 34 K CB 0.154 32.646 32.500 -0.013 0.000 0.902 34 K HN 0.556 nan 8.250 nan 0.000 0.481 35 G N 2.383 111.209 108.800 0.043 0.000 2.199 35 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.254 35 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.254 35 G C -0.214 174.754 174.900 0.114 0.000 0.982 35 G CA 0.171 45.308 45.100 0.063 0.000 0.632 35 G HN 0.523 nan 8.290 nan 0.000 0.529 36 K N -0.595 119.890 120.400 0.140 0.000 2.318 36 K HA 0.630 4.950 4.320 -0.001 0.000 0.249 36 K C -0.554 176.175 176.600 0.215 0.000 0.942 36 K CA -1.022 55.395 56.287 0.216 0.000 0.808 36 K CB 1.480 34.130 32.500 0.251 0.000 1.189 36 K HN 0.060 nan 8.250 nan 0.000 0.428 37 Y N 0.636 121.010 120.300 0.124 0.000 2.379 37 Y HA 0.203 4.752 4.550 -0.001 0.000 0.337 37 Y C 0.127 176.078 175.900 0.084 0.000 1.238 37 Y CA 0.051 58.219 58.100 0.113 0.000 1.405 37 Y CB 0.909 39.456 38.460 0.145 0.000 1.310 37 Y HN 0.125 nan 8.280 nan 0.000 0.569 38 V N 3.263 123.253 119.914 0.127 0.000 2.686 38 V HA 0.325 4.445 4.120 -0.001 0.000 0.306 38 V C -1.105 175.010 176.094 0.036 0.000 1.065 38 V CA -1.032 61.272 62.300 0.006 0.000 0.894 38 V CB 1.903 33.673 31.823 -0.087 0.000 1.004 38 V HN 0.406 nan 8.190 nan 0.000 0.424 39 V N 5.964 125.850 119.914 -0.046 0.000 2.311 39 V HA 0.414 4.534 4.120 -0.001 0.000 0.275 39 V C -0.381 175.616 176.094 -0.162 0.000 1.022 39 V CA -0.409 61.841 62.300 -0.082 0.000 0.830 39 V CB 1.379 33.069 31.823 -0.222 0.000 1.012 39 V HN 0.644 nan 8.190 nan 0.000 0.452 40 L N 8.052 129.216 121.223 -0.098 0.000 2.265 40 L HA 0.676 5.015 4.340 -0.001 0.000 0.289 40 L C -0.670 176.132 176.870 -0.115 0.000 1.033 40 L CA -0.127 54.559 54.840 -0.257 0.000 0.814 40 L CB 0.828 42.681 42.059 -0.345 0.000 1.203 40 L HN 0.559 nan 8.230 nan 0.000 0.423 41 F N 3.612 123.334 119.950 -0.380 0.000 2.477 41 F HA 0.670 5.196 4.527 -0.000 0.000 0.335 41 F C -1.210 174.499 175.800 -0.152 0.000 1.130 41 F CA -1.295 56.587 58.000 -0.196 0.000 0.948 41 F CB 0.402 39.220 39.000 -0.303 0.000 1.154 41 F HN 0.211 nan 8.300 nan 0.000 0.439 42 F N 4.145 124.118 119.950 0.039 0.000 2.371 42 F HA 0.554 5.080 4.527 -0.001 0.000 0.329 42 F C -0.153 175.761 175.800 0.189 0.000 1.107 42 F CA -0.435 57.551 58.000 -0.023 0.000 1.137 42 F CB 1.077 40.098 39.000 0.035 0.000 1.214 42 F HN 0.636 nan 8.300 nan 0.000 0.536 43 Y N 0.801 121.217 120.300 0.192 0.000 2.597 43 Y HA 0.511 5.061 4.550 -0.000 0.000 0.340 43 Y C -2.648 173.339 175.900 0.145 0.000 1.097 43 Y CA -2.649 55.574 58.100 0.205 0.000 1.037 43 Y CB 0.813 39.411 38.460 0.229 0.000 1.305 43 Y HN 0.208 nan 8.280 nan 0.000 0.463 44 P HA 0.057 nan 4.420 nan 0.000 0.213 44 P C -0.462 176.831 177.300 -0.011 0.000 1.169 44 P CA 1.172 64.296 63.100 0.040 0.000 0.885 44 P CB 1.317 33.051 31.700 0.056 0.000 0.779 45 L N -1.056 120.235 121.223 0.113 0.000 2.505 45 L HA 0.349 4.689 4.340 -0.001 0.000 0.259 45 L C -0.727 176.142 176.870 -0.001 0.000 0.952 45 L CA -1.059 53.793 54.840 0.020 0.000 0.840 45 L CB 2.345 44.376 42.059 -0.046 0.000 1.358 45 L HN -0.263 nan 8.230 nan 0.000 0.409 46 D N 1.259 121.576 120.400 -0.139 0.000 2.368 46 D HA 0.278 4.917 4.640 -0.001 0.000 0.240 46 D C 0.116 175.809 176.300 -1.013 0.000 1.169 46 D CA 0.565 54.042 54.000 -0.871 0.000 0.906 46 D CB 0.316 40.819 40.800 -0.496 0.000 1.187 46 D HN 0.363 nan 8.370 nan 0.000 0.435 47 F N -1.839 116.916 119.950 -1.991 0.000 3.074 47 F HA -0.271 4.256 4.527 -0.001 0.000 0.289 47 F C 1.092 176.506 175.800 -0.643 0.000 0.863 47 F CA 0.853 58.240 58.000 -1.021 0.000 1.121 47 F CB -2.281 36.337 39.000 -0.637 0.000 1.169 47 F HN 0.362 nan 8.300 nan 0.000 0.570 48 T N -4.281 109.956 114.554 -0.529 0.000 2.619 48 T HA 0.765 5.115 4.350 -0.001 0.000 0.244 48 T C 0.745 175.011 174.700 -0.724 0.000 0.893 48 T CA 0.012 61.589 62.100 -0.872 0.000 1.093 48 T CB 0.907 69.434 68.868 -0.570 0.000 1.567 48 T HN -0.148 nan 8.240 nan 0.000 0.549 49 F N -0.017 120.021 119.950 0.148 0.000 2.482 49 F HA 0.458 4.985 4.527 -0.001 0.000 0.278 49 F C 1.439 177.314 175.800 0.124 0.000 0.969 49 F CA -0.457 57.622 58.000 0.132 0.000 1.223 49 F CB -0.808 38.249 39.000 0.096 0.000 1.140 49 F HN 0.210 nan 8.300 nan 0.000 0.672 53 T N -0.508 114.033 114.554 -0.021 0.000 2.746 53 T HA -0.108 4.242 4.350 -0.001 0.000 0.267 53 T C 1.634 176.287 174.700 -0.079 0.000 1.039 53 T CA 1.911 63.987 62.100 -0.040 0.000 1.142 53 T CB -0.265 68.603 68.868 -0.001 0.000 0.866 53 T HN 0.307 nan 8.240 nan 0.000 0.444 54 E N 0.666 120.833 120.200 -0.054 0.000 2.072 54 E HA 0.032 4.382 4.350 -0.001 0.000 0.190 54 E C 2.259 178.815 176.600 -0.072 0.000 0.982 54 E CA 1.165 57.517 56.400 -0.081 0.000 0.803 54 E CB -0.266 29.449 29.700 0.025 0.000 0.755 54 E HN 0.564 nan 8.360 nan 0.000 0.453 55 I N 0.972 121.508 120.570 -0.058 0.000 2.226 55 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 55 I C 2.322 178.402 176.117 -0.063 0.000 1.100 55 I CA 1.071 62.362 61.300 -0.014 0.000 1.374 55 I CB -0.173 37.677 38.000 -0.250 0.000 1.057 55 I HN 0.089 nan 8.210 nan 0.000 0.413 56 I N 0.616 121.099 120.570 -0.144 0.000 2.226 56 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 56 I C 2.779 178.837 176.117 -0.098 0.000 1.100 56 I CA 1.325 62.548 61.300 -0.129 0.000 1.374 56 I CB -0.467 37.446 38.000 -0.145 0.000 1.057 56 I HN 0.184 nan 8.210 nan 0.000 0.413 57 A N 0.675 123.412 122.820 -0.138 0.000 1.877 57 A HA -0.214 4.105 4.320 -0.001 0.000 0.216 57 A C 2.098 179.564 177.584 -0.197 0.000 1.186 57 A CA 1.618 53.538 52.037 -0.195 0.000 0.620 57 A CB -0.975 17.853 19.000 -0.288 0.000 0.822 57 A HN 0.322 nan 8.150 nan 0.000 0.443 58 F N 0.029 119.867 119.950 -0.187 0.000 2.186 58 F HA -0.104 4.422 4.527 -0.001 0.000 0.299 58 F C 2.972 178.725 175.800 -0.078 0.000 1.090 58 F CA 1.411 59.296 58.000 -0.191 0.000 1.307 58 F CB -0.550 38.190 39.000 -0.432 0.000 1.019 58 F HN 0.256 nan 8.300 nan 0.000 0.489 59 S N 0.108 115.871 115.700 0.105 0.000 2.368 59 S HA -0.200 4.270 4.470 -0.001 0.000 0.225 59 S C 2.066 176.694 174.600 0.046 0.000 1.030 59 S CA 1.665 59.899 58.200 0.057 0.000 0.999 59 S CB -0.363 62.833 63.200 -0.006 0.000 0.844 59 S HN 0.321 nan 8.310 nan 0.000 0.459 60 N N 1.080 119.789 118.700 0.015 0.000 2.223 60 N HA 0.008 4.748 4.740 -0.001 0.000 0.185 60 N C 1.330 176.863 175.510 0.039 0.000 1.016 60 N CA 0.904 53.958 53.050 0.006 0.000 0.863 60 N CB -0.232 38.239 38.487 -0.026 0.000 0.983 60 N HN 0.460 nan 8.380 nan 0.000 0.429 61 R N -0.001 120.549 120.500 0.083 0.000 2.466 61 R HA 0.346 4.686 4.340 -0.001 0.000 0.279 61 R C 1.397 177.874 176.300 0.295 0.000 0.976 61 R CA -0.045 56.144 56.100 0.148 0.000 1.081 61 R CB 0.330 30.713 30.300 0.138 0.000 1.215 61 R HN 0.085 nan 8.270 nan 0.000 0.546 62 A N 1.480 124.443 122.820 0.240 0.000 1.940 62 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 62 A C 1.742 179.477 177.584 0.253 0.000 1.176 62 A CA 1.319 53.511 52.037 0.258 0.000 0.631 62 A CB -0.038 19.047 19.000 0.141 0.000 0.814 62 A HN 0.165 nan 8.150 nan 0.000 0.446 63 E N 0.196 120.493 120.200 0.162 0.000 2.208 63 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 63 E C 1.261 177.924 176.600 0.105 0.000 0.988 63 E CA 1.009 57.481 56.400 0.119 0.000 0.828 63 E CB -0.373 29.370 29.700 0.072 0.000 0.763 63 E HN 0.569 nan 8.360 nan 0.000 0.478 64 D N 0.119 120.570 120.400 0.085 0.000 2.117 64 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 64 D C 1.753 178.000 176.300 -0.089 0.000 0.987 64 D CA 0.780 54.758 54.000 -0.036 0.000 0.829 64 D CB -0.333 40.387 40.800 -0.134 0.000 0.961 64 D HN 0.168 nan 8.370 nan 0.000 0.460 65 F N 0.875 120.868 119.950 0.072 0.000 2.163 65 F HA 0.028 4.554 4.527 -0.000 0.000 0.297 65 F C 2.515 178.365 175.800 0.082 0.000 1.094 65 F CA 0.780 58.832 58.000 0.088 0.000 1.290 65 F CB -0.167 38.902 39.000 0.116 0.000 1.017 65 F HN -0.195 nan 8.300 nan 0.000 0.483 66 R N 0.500 121.159 120.500 0.265 0.000 2.152 66 R HA -0.143 4.197 4.340 -0.001 0.000 0.232 66 R C 1.910 178.283 176.300 0.122 0.000 1.117 66 R CA 1.115 57.323 56.100 0.179 0.000 0.981 66 R CB -0.332 30.058 30.300 0.149 0.000 0.870 66 R HN 0.310 nan 8.270 nan 0.000 0.451 67 K N 0.436 120.889 120.400 0.088 0.000 2.283 67 K HA -0.051 4.269 4.320 -0.001 0.000 0.202 67 K C 1.554 178.187 176.600 0.054 0.000 1.048 67 K CA 0.795 57.115 56.287 0.056 0.000 0.948 67 K CB 0.101 32.617 32.500 0.027 0.000 0.742 67 K HN 0.203 nan 8.250 nan 0.000 0.458 68 L N -0.182 121.078 121.223 0.061 0.000 2.592 68 L HA 0.151 4.491 4.340 -0.001 0.000 0.227 68 L C 0.872 177.793 176.870 0.086 0.000 1.127 68 L CA 0.098 54.969 54.840 0.051 0.000 0.884 68 L CB -0.003 42.068 42.059 0.020 0.000 1.065 68 L HN 0.341 nan 8.230 nan 0.000 0.457 69 G N 0.208 109.081 108.800 0.121 0.000 2.160 69 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.244 69 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.244 69 G C -0.017 175.016 174.900 0.221 0.000 1.022 69 G CA 0.151 45.344 45.100 0.155 0.000 0.741 69 G HN 0.389 nan 8.290 nan 0.000 0.508 70 C N 1.002 120.446 119.300 0.240 0.000 2.322 70 C HA 0.739 5.199 4.460 -0.001 0.000 0.324 70 C C 0.071 175.210 174.990 0.248 0.000 1.284 70 C CA -1.013 58.186 59.018 0.302 0.000 1.606 70 C CB 0.971 28.941 27.740 0.384 0.000 2.251 70 C HN 0.422 nan 8.230 nan 0.000 0.502 71 E N 3.884 124.182 120.200 0.163 0.000 2.191 71 E HA 0.427 4.777 4.350 -0.001 0.000 0.278 71 E C -0.771 175.774 176.600 -0.092 0.000 0.972 71 E CA -0.256 56.179 56.400 0.059 0.000 0.804 71 E CB 2.004 31.742 29.700 0.063 0.000 1.110 71 E HN 0.556 nan 8.360 nan 0.000 0.394 72 V N 4.441 124.280 119.914 -0.125 0.000 2.435 72 V HA 0.400 4.520 4.120 -0.001 0.000 0.290 72 V C 0.021 175.995 176.094 -0.199 0.000 1.030 72 V CA -0.605 61.549 62.300 -0.243 0.000 0.881 72 V CB 1.042 32.664 31.823 -0.335 0.000 0.983 72 V HN 0.438 nan 8.190 nan 0.000 0.445 73 L N 4.257 125.316 121.223 -0.274 0.000 2.385 73 L HA 0.794 5.133 4.340 -0.001 0.000 0.273 73 L C 0.481 176.968 176.870 -0.639 0.000 0.990 73 L CA -0.443 54.182 54.840 -0.358 0.000 0.821 73 L CB 2.067 43.879 42.059 -0.412 0.000 1.279 73 L HN 0.736 nan 8.230 nan 0.000 0.412 74 G N 1.292 109.645 108.800 -0.746 0.000 2.417 74 G HA2 0.641 4.600 3.960 -0.001 0.000 0.334 74 G HA3 0.641 4.600 3.960 -0.001 0.000 0.334 74 G C -1.475 172.970 174.900 -0.758 0.000 1.150 74 G CA -0.565 43.731 45.100 -1.341 0.000 0.923 74 G HN 0.404 nan 8.290 nan 0.000 0.485 75 V N 0.539 120.013 119.914 -0.733 0.000 2.891 75 V HA 0.835 4.955 4.120 -0.001 0.000 0.304 75 V C -0.466 175.209 176.094 -0.697 0.000 1.171 75 V CA 0.132 62.055 62.300 -0.628 0.000 0.943 75 V CB 1.895 33.184 31.823 -0.890 0.000 1.037 75 V HN 1.559 nan 8.190 nan 0.000 0.427 76 S N 3.904 119.276 115.700 -0.548 0.000 2.720 76 S HA 0.572 5.042 4.470 -0.001 0.000 0.287 76 S C 0.691 175.163 174.600 -0.212 0.000 1.168 76 S CA -0.002 57.855 58.200 -0.571 0.000 0.832 76 S CB 1.233 63.852 63.200 -0.967 0.000 1.166 76 S HN 2.018 nan 8.310 nan 0.000 0.493 77 V N -1.619 118.198 119.914 -0.161 0.000 3.380 77 V HA 0.180 4.299 4.120 -0.001 0.000 0.268 77 V C 0.343 176.362 176.094 -0.124 0.000 1.168 77 V CA 0.508 62.745 62.300 -0.105 0.000 1.156 77 V CB -1.312 30.465 31.823 -0.076 0.000 0.785 77 V HN 0.729 nan 8.190 nan 0.000 0.487 78 D N 2.345 122.658 120.400 -0.144 0.000 2.368 78 D HA 0.203 4.843 4.640 -0.001 0.000 0.240 78 D C 0.717 176.796 176.300 -0.369 0.000 1.169 78 D CA 0.929 54.813 54.000 -0.193 0.000 0.906 78 D CB 1.474 42.199 40.800 -0.124 0.000 1.187 78 D HN 0.615 nan 8.370 nan 0.000 0.435 79 S N 0.293 115.830 115.700 -0.271 0.000 2.634 79 S HA -0.025 4.444 4.470 -0.001 0.000 0.261 79 S C 1.210 175.525 174.600 -0.474 0.000 1.271 79 S CA -0.557 57.485 58.200 -0.263 0.000 0.985 79 S CB 1.347 64.551 63.200 0.006 0.000 0.968 79 S HN 0.508 nan 8.310 nan 0.000 0.568 80 Q N 0.291 119.795 119.800 -0.492 0.000 2.297 80 Q HA -0.087 4.253 4.340 -0.001 0.000 0.204 80 Q C 1.409 177.184 176.000 -0.376 0.000 0.962 80 Q CA 1.354 56.817 55.803 -0.567 0.000 0.879 80 Q CB -0.739 27.354 28.738 -1.074 0.000 0.947 80 Q HN 0.765 nan 8.270 nan 0.000 0.462 81 F N 2.083 121.959 119.950 -0.122 0.000 2.206 81 F HA -0.019 4.508 4.527 -0.001 0.000 0.298 81 F C 2.453 178.353 175.800 0.167 0.000 1.090 81 F CA 1.541 59.620 58.000 0.132 0.000 1.323 81 F CB -0.581 38.460 39.000 0.068 0.000 1.028 81 F HN 0.021 nan 8.300 nan 0.000 0.492 82 T N -1.558 113.155 114.554 0.265 0.000 2.777 82 T HA -0.155 4.194 4.350 -0.001 0.000 0.266 82 T C 1.727 176.654 174.700 0.378 0.000 1.040 82 T CA 1.449 63.721 62.100 0.287 0.000 1.141 82 T CB -0.339 68.632 68.868 0.172 0.000 0.868 82 T HN 0.193 nan 8.240 nan 0.000 0.444 83 H N 0.798 120.007 119.070 0.232 0.000 2.319 83 H HA 0.003 4.559 4.556 -0.000 0.000 0.299 83 H C 2.200 177.682 175.328 0.256 0.000 1.092 83 H CA 1.006 57.203 56.048 0.249 0.000 1.302 83 H CB -0.891 28.968 29.762 0.161 0.000 1.373 83 H HN 0.172 nan 8.280 nan 0.000 0.497 84 L N 0.703 122.164 121.223 0.398 0.000 2.131 84 L HA -0.060 4.279 4.340 -0.001 0.000 0.210 84 L C 2.402 179.446 176.870 0.291 0.000 1.092 84 L CA 1.697 56.722 54.840 0.308 0.000 0.759 84 L CB -0.802 41.454 42.059 0.329 0.000 0.903 84 L HN 0.215 nan 8.230 nan 0.000 0.435 85 A N -1.447 121.593 122.820 0.367 0.000 1.902 85 A HA -0.252 4.068 4.320 -0.001 0.000 0.217 85 A C 2.106 179.984 177.584 0.489 0.000 1.181 85 A CA 1.602 53.881 52.037 0.403 0.000 0.623 85 A CB -1.300 17.967 19.000 0.444 0.000 0.818 85 A HN 0.696 nan 8.150 nan 0.000 0.443 86 W N 0.455 121.845 121.300 0.150 0.000 2.388 86 W HA -0.027 4.633 4.660 -0.000 0.000 0.294 86 W C 1.804 178.267 176.519 -0.095 0.000 1.212 86 W CA 0.954 58.163 57.345 -0.227 0.000 1.271 86 W CB -0.468 28.622 29.460 -0.616 0.000 1.126 86 W HN 0.311 nan 8.180 nan 0.000 0.535 87 I N 0.841 121.459 120.570 0.080 0.000 2.394 87 I HA -0.302 3.868 4.170 -0.001 0.000 0.251 87 I C 1.524 177.648 176.117 0.012 0.000 1.136 87 I CA 1.132 62.406 61.300 -0.044 0.000 1.425 87 I CB -0.521 37.480 38.000 0.001 0.000 1.079 87 I HN -0.140 nan 8.210 nan 0.000 0.425 88 N N 0.283 119.043 118.700 0.100 0.000 2.461 88 N HA 0.012 4.752 4.740 -0.001 0.000 0.188 88 N C 0.009 175.594 175.510 0.124 0.000 1.134 88 N CA 0.447 53.557 53.050 0.101 0.000 0.878 88 N CB -0.010 38.551 38.487 0.123 0.000 0.972 88 N HN 0.206 nan 8.380 nan 0.000 0.456 89 T N 2.205 116.849 114.554 0.151 0.000 2.795 89 T HA 0.348 4.698 4.350 -0.001 0.000 0.282 89 T C -2.523 172.228 174.700 0.084 0.000 0.980 89 T CA -1.447 60.762 62.100 0.182 0.000 1.012 89 T CB 2.122 71.207 68.868 0.362 0.000 0.936 89 T HN -0.083 nan 8.240 nan 0.000 0.457 90 P HA 0.205 nan 4.420 nan 0.000 0.269 90 P C 0.727 178.040 177.300 0.022 0.000 1.209 90 P CA -0.331 62.789 63.100 0.035 0.000 0.776 90 P CB 0.696 32.423 31.700 0.045 0.000 0.876 91 R N 1.712 122.200 120.500 -0.020 0.000 2.120 91 R HA -0.172 4.167 4.340 -0.001 0.000 0.234 91 R C 1.549 177.860 176.300 0.018 0.000 1.123 91 R CA 1.499 57.580 56.100 -0.031 0.000 0.975 91 R CB -0.353 29.913 30.300 -0.056 0.000 0.866 91 R HN 0.379 nan 8.270 nan 0.000 0.446 92 K N 0.952 121.370 120.400 0.029 0.000 2.209 92 K HA -0.130 4.190 4.320 -0.001 0.000 0.204 92 K C 1.228 177.871 176.600 0.071 0.000 1.048 92 K CA 1.287 57.600 56.287 0.043 0.000 0.940 92 K CB 0.060 32.583 32.500 0.037 0.000 0.729 92 K HN 0.321 nan 8.250 nan 0.000 0.451 93 E N -0.978 119.277 120.200 0.091 0.000 2.444 93 E HA 0.175 4.525 4.350 -0.001 0.000 0.191 93 E C 0.387 177.097 176.600 0.182 0.000 1.041 93 E CA 0.300 56.777 56.400 0.128 0.000 0.883 93 E CB 0.531 30.311 29.700 0.133 0.000 1.024 93 E HN 0.377 nan 8.360 nan 0.000 0.470 94 G N 1.053 109.954 108.800 0.168 0.000 2.144 94 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 94 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 94 G C 0.494 175.573 174.900 0.298 0.000 0.988 94 G CA -0.366 44.874 45.100 0.234 0.000 0.659 94 G HN 0.475 nan 8.290 nan 0.000 0.522 95 G N -1.087 107.803 108.800 0.150 0.000 2.543 95 G HA2 0.613 4.573 3.960 -0.001 0.000 0.290 95 G HA3 0.613 4.573 3.960 -0.001 0.000 0.290 95 G C 1.070 175.706 174.900 -0.440 0.000 1.310 95 G CA -0.284 44.783 45.100 -0.055 0.000 1.025 95 G HN 0.445 nan 8.290 nan 0.000 0.502 96 L N -0.016 120.784 121.223 -0.705 0.000 2.470 96 L HA 0.300 4.639 4.340 -0.001 0.000 0.219 96 L C 1.676 178.348 176.870 -0.330 0.000 1.071 96 L CA 0.733 55.174 54.840 -0.665 0.000 0.850 96 L CB -0.622 40.915 42.059 -0.871 0.000 1.040 96 L HN 0.966 nan 8.230 nan 0.000 0.475 97 G N 0.614 109.280 108.800 -0.223 0.000 2.750 97 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.228 97 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.228 97 G C -2.647 172.185 174.900 -0.113 0.000 1.367 97 G CA -1.003 44.026 45.100 -0.118 0.000 0.871 97 G HN 0.040 nan 8.290 nan 0.000 0.560 98 P HA 0.387 nan 4.420 nan 0.000 0.265 98 P C 0.084 177.342 177.300 -0.070 0.000 1.193 98 P CA 0.106 63.173 63.100 -0.055 0.000 0.765 98 P CB 0.437 32.117 31.700 -0.034 0.000 0.823 99 L N 3.212 124.397 121.223 -0.063 0.000 2.342 99 L HA 0.373 4.713 4.340 -0.001 0.000 0.271 99 L C 1.209 178.062 176.870 -0.029 0.000 1.008 99 L CA -0.414 54.387 54.840 -0.064 0.000 0.818 99 L CB 1.869 43.876 42.059 -0.086 0.000 1.296 99 L HN 0.397 nan 8.230 nan 0.000 0.427 100 N N 2.788 121.480 118.700 -0.014 0.000 2.214 100 N HA 0.220 4.960 4.740 -0.001 0.000 0.214 100 N C -0.730 174.794 175.510 0.023 0.000 1.132 100 N CA 0.019 53.075 53.050 0.011 0.000 0.856 100 N CB 0.653 39.155 38.487 0.024 0.000 1.020 100 N HN 0.493 nan 8.380 nan 0.000 0.509 101 I N -2.518 118.057 120.570 0.008 0.000 2.769 101 I HA 0.617 4.787 4.170 -0.001 0.000 0.298 101 I C -2.959 173.143 176.117 -0.025 0.000 1.128 101 I CA -2.518 58.785 61.300 0.005 0.000 1.031 101 I CB 1.952 39.962 38.000 0.016 0.000 1.235 101 I HN -0.265 nan 8.210 nan 0.000 0.423 102 P HA 0.227 nan 4.420 nan 0.000 0.268 102 P C -1.032 176.199 177.300 -0.114 0.000 1.205 102 P CA -0.116 62.963 63.100 -0.036 0.000 0.771 102 P CB 0.641 32.341 31.700 0.001 0.000 0.858 103 L N 4.294 125.451 121.223 -0.111 0.000 2.318 103 L HA 0.325 4.665 4.340 -0.001 0.000 0.277 103 L C -1.025 175.782 176.870 -0.105 0.000 1.008 103 L CA -0.503 54.204 54.840 -0.222 0.000 0.846 103 L CB 0.598 42.459 42.059 -0.330 0.000 1.220 103 L HN 0.152 nan 8.230 nan 0.000 0.423 104 L N 3.994 125.134 121.223 -0.139 0.000 2.350 104 L HA 0.700 5.040 4.340 -0.001 0.000 0.275 104 L C 0.443 177.367 176.870 0.089 0.000 1.099 104 L CA 0.039 54.843 54.840 -0.060 0.000 0.808 104 L CB 1.329 43.256 42.059 -0.220 0.000 1.149 104 L HN 0.676 nan 8.230 nan 0.000 0.442 105 A N 1.294 124.128 122.820 0.024 0.000 2.301 105 A HA 0.535 4.855 4.320 -0.001 0.000 0.312 105 A C -0.321 177.206 177.584 -0.095 0.000 1.182 105 A CA -0.267 51.722 52.037 -0.080 0.000 0.826 105 A CB 0.321 19.191 19.000 -0.216 0.000 1.134 105 A HN 0.686 nan 8.150 nan 0.000 0.501 106 D N 2.469 122.811 120.400 -0.097 0.000 2.886 106 D HA 0.287 4.927 4.640 -0.001 0.000 0.355 106 D C 0.709 176.977 176.300 -0.055 0.000 1.274 106 D CA -0.189 53.774 54.000 -0.062 0.000 0.836 106 D CB 0.314 41.094 40.800 -0.034 0.000 1.109 106 D HN 0.082 nan 8.370 nan 0.000 0.488 107 V N 0.362 120.236 119.914 -0.066 0.000 2.515 107 V HA -0.169 3.951 4.120 -0.001 0.000 0.250 107 V C 2.553 178.626 176.094 -0.034 0.000 1.058 107 V CA 2.287 64.553 62.300 -0.057 0.000 1.064 107 V CB -0.730 31.058 31.823 -0.058 0.000 0.675 107 V HN 0.639 nan 8.190 nan 0.000 0.461 108 T N -3.039 111.502 114.554 -0.023 0.000 3.085 108 T HA -0.052 4.298 4.350 -0.001 0.000 0.263 108 T C 1.288 175.984 174.700 -0.007 0.000 1.127 108 T CA 0.550 62.643 62.100 -0.012 0.000 1.103 108 T CB -0.121 68.745 68.868 -0.003 0.000 0.921 108 T HN 0.341 nan 8.240 nan 0.000 0.510 109 R N -0.779 119.718 120.500 -0.004 0.000 3.963 109 R HA -0.150 4.189 4.340 -0.001 0.000 0.394 109 R C 1.266 177.580 176.300 0.024 0.000 1.131 109 R CA 0.938 57.041 56.100 0.005 0.000 1.059 109 R CB -2.141 28.154 30.300 -0.008 0.000 1.614 109 R HN 0.435 nan 8.270 nan 0.000 0.546 110 R N 0.838 121.357 120.500 0.032 0.000 2.073 110 R HA 0.013 4.352 4.340 -0.001 0.000 0.234 110 R C 1.490 177.845 176.300 0.092 0.000 1.134 110 R CA 2.045 58.174 56.100 0.048 0.000 0.952 110 R CB -0.489 29.840 30.300 0.049 0.000 0.850 110 R HN 0.328 nan 8.270 nan 0.000 0.433 111 L N 0.094 121.395 121.223 0.131 0.000 2.056 111 L HA -0.054 4.286 4.340 -0.001 0.000 0.207 111 L C 2.382 179.412 176.870 0.266 0.000 1.078 111 L CA 1.882 56.868 54.840 0.244 0.000 0.749 111 L CB -0.688 41.476 42.059 0.174 0.000 0.901 111 L HN 0.134 nan 8.230 nan 0.000 0.433 112 S N -0.844 114.951 115.700 0.160 0.000 2.368 112 S HA -0.198 4.272 4.470 -0.001 0.000 0.225 112 S C 1.911 176.450 174.600 -0.101 0.000 1.030 112 S CA 1.263 59.400 58.200 -0.105 0.000 0.999 112 S CB -0.229 62.946 63.200 -0.040 0.000 0.844 112 S HN 0.469 nan 8.310 nan 0.000 0.459 113 E N 0.821 121.008 120.200 -0.021 0.000 2.051 113 E HA -0.147 4.203 4.350 -0.001 0.000 0.192 113 E C 1.580 178.155 176.600 -0.042 0.000 0.991 113 E CA 1.166 57.550 56.400 -0.027 0.000 0.799 113 E CB -0.106 29.588 29.700 -0.010 0.000 0.748 113 E HN 0.322 nan 8.360 nan 0.000 0.449 114 D N -0.294 120.099 120.400 -0.012 0.000 2.178 114 D HA -0.144 4.496 4.640 -0.001 0.000 0.201 114 D C 1.043 177.178 176.300 -0.275 0.000 0.980 114 D CA 1.093 55.041 54.000 -0.086 0.000 0.842 114 D CB -0.058 40.735 40.800 -0.013 0.000 0.948 114 D HN 0.265 nan 8.370 nan 0.000 0.472 115 Y N -0.357 119.789 120.300 -0.257 0.000 2.466 115 Y HA 0.277 4.826 4.550 -0.001 0.000 0.272 115 Y C 1.728 177.459 175.900 -0.282 0.000 1.169 115 Y CA 0.229 58.062 58.100 -0.445 0.000 1.285 115 Y CB 0.389 38.349 38.460 -0.834 0.000 1.078 115 Y HN -0.015 nan 8.280 nan 0.000 0.523 116 G N 0.551 109.293 108.800 -0.097 0.000 2.179 116 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.257 116 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.257 116 G C 0.702 175.610 174.900 0.014 0.000 1.010 116 G CA 0.725 45.807 45.100 -0.030 0.000 0.736 116 G HN 0.575 nan 8.290 nan 0.000 0.513 117 V N -2.809 117.072 119.914 -0.054 0.000 3.376 117 V HA 0.681 4.800 4.120 -0.001 0.000 0.313 117 V C 0.951 177.079 176.094 0.057 0.000 1.393 117 V CA -0.146 62.166 62.300 0.020 0.000 1.125 117 V CB 0.394 32.145 31.823 -0.119 0.000 1.037 117 V HN 0.399 nan 8.190 nan 0.000 0.440 118 L N 2.152 123.379 121.223 0.007 0.000 2.367 118 L HA 0.360 4.700 4.340 -0.001 0.000 0.275 118 L C 0.556 177.441 176.870 0.025 0.000 1.129 118 L CA 0.202 55.035 54.840 -0.011 0.000 0.839 118 L CB 0.840 42.883 42.059 -0.027 0.000 1.133 118 L HN 0.330 nan 8.230 nan 0.000 0.453 119 K N 2.733 123.060 120.400 -0.122 0.000 2.206 119 K HA 0.091 4.410 4.320 -0.001 0.000 0.268 119 K C 1.168 177.721 176.600 -0.078 0.000 1.111 119 K CA 0.423 56.603 56.287 -0.178 0.000 0.955 119 K CB 0.419 32.546 32.500 -0.622 0.000 1.406 119 K HN 0.881 nan 8.250 nan 0.000 0.427 120 T N 0.174 114.724 114.554 -0.006 0.000 2.803 120 T HA -0.191 4.159 4.350 -0.001 0.000 0.269 120 T C 1.247 175.938 174.700 -0.016 0.000 1.052 120 T CA 1.625 63.719 62.100 -0.010 0.000 1.136 120 T CB -0.239 68.632 68.868 0.006 0.000 0.864 120 T HN 0.709 nan 8.240 nan 0.000 0.467 121 D N 1.001 121.395 120.400 -0.011 0.000 2.371 121 D HA -0.055 4.585 4.640 -0.001 0.000 0.221 121 D C 1.578 177.863 176.300 -0.026 0.000 0.986 121 D CA 0.726 54.719 54.000 -0.010 0.000 0.899 121 D CB -0.346 40.457 40.800 0.004 0.000 0.902 121 D HN 0.673 nan 8.370 nan 0.000 0.530 122 E N -1.213 118.957 120.200 -0.049 0.000 2.508 122 E HA 0.259 4.609 4.350 -0.001 0.000 0.217 122 E C 1.006 177.571 176.600 -0.059 0.000 0.896 122 E CA 0.275 56.642 56.400 -0.056 0.000 1.118 122 E CB 0.867 30.522 29.700 -0.075 0.000 1.133 122 E HN 0.289 nan 8.360 nan 0.000 0.526 123 G N 2.595 111.357 108.800 -0.062 0.000 2.147 123 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.244 123 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.244 123 G C 0.228 175.087 174.900 -0.067 0.000 1.005 123 G CA 0.795 45.862 45.100 -0.055 0.000 0.713 123 G HN 0.365 nan 8.290 nan 0.000 0.515 124 I N -3.000 117.513 120.570 -0.096 0.000 2.892 124 I HA 0.904 5.074 4.170 -0.001 0.000 0.306 124 I C 0.271 176.315 176.117 -0.122 0.000 1.078 124 I CA -1.222 60.018 61.300 -0.100 0.000 1.032 124 I CB 2.135 40.076 38.000 -0.099 0.000 1.229 124 I HN 0.403 nan 8.210 nan 0.000 0.435 125 A N 3.415 126.192 122.820 -0.070 0.000 2.354 125 A HA 0.502 4.821 4.320 -0.001 0.000 0.269 125 A C -0.706 176.869 177.584 -0.015 0.000 1.109 125 A CA -0.114 51.906 52.037 -0.028 0.000 0.800 125 A CB 0.081 19.135 19.000 0.090 0.000 1.045 125 A HN 0.634 nan 8.150 nan 0.000 0.489 126 Y N 0.427 120.755 120.300 0.046 0.000 2.223 126 Y HA 0.172 4.722 4.550 -0.001 0.000 0.352 126 Y C 1.408 177.390 175.900 0.136 0.000 1.293 126 Y CA 0.578 58.725 58.100 0.078 0.000 1.601 126 Y CB 0.503 38.994 38.460 0.051 0.000 1.407 126 Y HN 0.578 nan 8.280 nan 0.000 0.639 127 R N 1.143 121.865 120.500 0.369 0.000 3.268 127 R HA 0.256 4.596 4.340 -0.001 0.000 0.217 127 R C -0.272 176.168 176.300 0.234 0.000 1.568 127 R CA -0.178 56.105 56.100 0.305 0.000 1.322 127 R CB -0.582 29.874 30.300 0.260 0.000 1.280 127 R HN 0.690 nan 8.270 nan 0.000 0.667 128 G N 2.067 111.029 108.800 0.271 0.000 2.368 128 G HA2 0.454 4.414 3.960 -0.001 0.000 0.320 128 G HA3 0.454 4.414 3.960 -0.001 0.000 0.320 128 G C -1.092 173.882 174.900 0.123 0.000 1.158 128 G CA -0.557 44.602 45.100 0.099 0.000 0.912 128 G HN 0.380 nan 8.290 nan 0.000 0.456 129 L N 2.141 123.250 121.223 -0.190 0.000 2.341 129 L HA 0.832 5.171 4.340 -0.001 0.000 0.278 129 L C -1.487 175.132 176.870 -0.417 0.000 1.005 129 L CA -0.977 53.816 54.840 -0.078 0.000 0.818 129 L CB 1.326 43.413 42.059 0.046 0.000 1.259 129 L HN 0.394 nan 8.230 nan 0.000 0.418 130 F N 5.294 125.321 119.950 0.127 0.000 2.507 130 F HA 0.526 5.053 4.527 -0.001 0.000 0.325 130 F C -0.120 175.729 175.800 0.082 0.000 1.116 130 F CA -0.522 57.555 58.000 0.128 0.000 0.930 130 F CB 1.858 40.974 39.000 0.193 0.000 1.146 130 F HN 0.205 nan 8.300 nan 0.000 0.447 131 I N 5.066 125.759 120.570 0.205 0.000 2.330 131 I HA 0.409 4.579 4.170 -0.001 0.000 0.289 131 I C -0.590 175.562 176.117 0.058 0.000 1.001 131 I CA -0.396 60.994 61.300 0.150 0.000 1.193 131 I CB 1.130 39.233 38.000 0.172 0.000 1.345 131 I HN 0.451 nan 8.210 nan 0.000 0.461 132 I N 5.567 126.150 120.570 0.022 0.000 2.441 132 I HA 0.246 4.416 4.170 -0.001 0.000 0.295 132 I C -0.182 175.690 176.117 -0.408 0.000 0.994 132 I CA -0.781 60.459 61.300 -0.100 0.000 1.144 132 I CB 1.702 39.709 38.000 0.012 0.000 1.314 132 I HN 0.559 nan 8.210 nan 0.000 0.445 133 D N 4.022 124.065 120.400 -0.595 0.000 2.478 133 D HA 0.152 4.792 4.640 -0.001 0.000 0.269 133 D C 1.316 177.256 176.300 -0.598 0.000 1.232 133 D CA -0.533 52.739 54.000 -1.214 0.000 1.059 133 D CB 0.480 40.788 40.800 -0.820 0.000 1.104 133 D HN 0.580 nan 8.370 nan 0.000 0.566 134 G N -1.259 107.293 108.800 -0.415 0.000 2.509 134 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.218 134 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.218 134 G C 1.086 175.951 174.900 -0.058 0.000 1.124 134 G CA 0.186 45.236 45.100 -0.084 0.000 0.776 134 G HN 0.453 nan 8.290 nan 0.000 0.547 135 K N -0.280 120.067 120.400 -0.089 0.000 2.426 135 K HA 0.235 4.554 4.320 -0.001 0.000 0.193 135 K C 1.558 178.120 176.600 -0.063 0.000 1.028 135 K CA 0.387 56.640 56.287 -0.057 0.000 1.047 135 K CB 0.360 32.831 32.500 -0.048 0.000 0.821 135 K HN 0.270 nan 8.250 nan 0.000 0.513 136 G N 1.299 110.046 108.800 -0.088 0.000 2.132 136 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.234 136 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.234 136 G C -0.010 174.851 174.900 -0.065 0.000 0.989 136 G CA -0.148 44.913 45.100 -0.066 0.000 0.676 136 G HN 0.108 nan 8.290 nan 0.000 0.522 137 V N 1.061 120.918 119.914 -0.094 0.000 2.481 137 V HA 0.633 4.753 4.120 -0.001 0.000 0.286 137 V C 0.760 176.799 176.094 -0.091 0.000 1.042 137 V CA -0.868 61.384 62.300 -0.079 0.000 0.928 137 V CB 1.698 33.476 31.823 -0.076 0.000 0.986 137 V HN 0.429 nan 8.190 nan 0.000 0.462 138 L N 6.329 127.526 121.223 -0.044 0.000 2.410 138 L HA 0.339 4.678 4.340 -0.001 0.000 0.273 138 L C 1.166 177.983 176.870 -0.089 0.000 1.144 138 L CA 0.698 55.529 54.840 -0.014 0.000 0.863 138 L CB 0.377 42.471 42.059 0.060 0.000 1.140 138 L HN 0.529 nan 8.230 nan 0.000 0.463 139 R N 2.395 122.777 120.500 -0.197 0.000 2.279 139 R HA 0.306 4.646 4.340 -0.001 0.000 0.195 139 R C -0.152 175.943 176.300 -0.340 0.000 0.905 139 R CA 0.167 55.999 56.100 -0.446 0.000 1.044 139 R CB 0.137 29.798 30.300 -1.066 0.000 1.056 139 R HN 0.635 nan 8.270 nan 0.000 0.535 140 Q N 0.395 120.126 119.800 -0.115 0.000 2.353 140 Q HA 0.437 4.776 4.340 -0.001 0.000 0.275 140 Q C -1.581 174.458 176.000 0.066 0.000 1.029 140 Q CA -0.423 55.405 55.803 0.041 0.000 0.848 140 Q CB 2.498 31.322 28.738 0.144 0.000 1.390 140 Q HN 0.056 nan 8.270 nan 0.000 0.401 141 I N 1.811 122.400 120.570 0.031 0.000 2.465 141 I HA 0.441 4.610 4.170 -0.001 0.000 0.291 141 I C -0.482 175.550 176.117 -0.142 0.000 1.014 141 I CA -0.471 60.755 61.300 -0.124 0.000 1.093 141 I CB 2.417 40.411 38.000 -0.009 0.000 1.267 141 I HN 0.392 nan 8.210 nan 0.000 0.431 142 T N 5.508 119.911 114.554 -0.251 0.000 2.890 142 T HA 0.513 4.863 4.350 -0.001 0.000 0.295 142 T C -0.698 173.919 174.700 -0.139 0.000 0.993 142 T CA -0.435 61.598 62.100 -0.112 0.000 0.979 142 T CB 1.670 70.520 68.868 -0.029 0.000 0.967 142 T HN 0.172 nan 8.240 nan 0.000 0.441 143 V N 4.419 124.282 119.914 -0.084 0.000 2.483 143 V HA 0.537 4.656 4.120 -0.001 0.000 0.297 143 V C -0.602 175.477 176.094 -0.026 0.000 1.027 143 V CA -1.069 61.196 62.300 -0.058 0.000 0.855 143 V CB 1.896 33.671 31.823 -0.080 0.000 0.995 143 V HN 0.716 nan 8.190 nan 0.000 0.424 144 N N 2.264 120.987 118.700 0.038 0.000 2.417 144 N HA 0.393 5.133 4.740 -0.001 0.000 0.300 144 N C -0.500 175.066 175.510 0.094 0.000 1.102 144 N CA -0.601 52.481 53.050 0.053 0.000 0.886 144 N CB 1.425 39.967 38.487 0.092 0.000 1.203 144 N HN 0.727 nan 8.380 nan 0.000 0.496 145 D N 0.479 120.917 120.400 0.062 0.000 2.362 145 D HA 0.037 4.676 4.640 -0.001 0.000 0.238 145 D C 1.401 177.841 176.300 0.234 0.000 1.212 145 D CA -0.016 54.082 54.000 0.162 0.000 0.902 145 D CB 0.812 41.675 40.800 0.105 0.000 1.180 145 D HN 0.379 nan 8.370 nan 0.000 0.445 146 L N 1.810 123.207 121.223 0.291 0.000 2.127 146 L HA -0.103 4.236 4.340 -0.001 0.000 0.211 146 L C -0.613 176.358 176.870 0.169 0.000 1.089 146 L CA 0.773 55.742 54.840 0.215 0.000 0.757 146 L CB -1.471 40.686 42.059 0.163 0.000 0.899 146 L HN 0.453 nan 8.230 nan 0.000 0.434 147 P HA 0.015 nan 4.420 nan 0.000 0.241 147 P C 0.073 177.436 177.300 0.105 0.000 1.191 147 P CA 0.817 63.988 63.100 0.118 0.000 0.771 147 P CB 0.253 32.008 31.700 0.092 0.000 0.929 148 V N 0.170 120.147 119.914 0.104 0.000 2.444 148 V HA 0.559 4.678 4.120 -0.001 0.000 0.294 148 V C 0.835 176.983 176.094 0.089 0.000 1.022 148 V CA -0.947 61.403 62.300 0.083 0.000 0.850 148 V CB 1.434 33.295 31.823 0.064 0.000 0.992 148 V HN 0.017 nan 8.190 nan 0.000 0.426 149 G N 4.107 112.952 108.800 0.075 0.000 2.544 149 G HA2 0.378 4.338 3.960 -0.001 0.000 0.242 149 G HA3 0.378 4.338 3.960 -0.001 0.000 0.242 149 G C 0.046 174.973 174.900 0.045 0.000 1.247 149 G CA -0.303 44.836 45.100 0.066 0.000 0.840 149 G HN 0.679 nan 8.290 nan 0.000 0.578 150 R N -0.467 120.061 120.500 0.046 0.000 2.571 150 R HA 0.505 4.844 4.340 -0.001 0.000 0.259 150 R C 0.250 176.530 176.300 -0.033 0.000 1.226 150 R CA -0.336 55.785 56.100 0.036 0.000 1.157 150 R CB 0.686 31.043 30.300 0.093 0.000 1.220 150 R HN 0.494 nan 8.270 nan 0.000 0.605 151 S N -0.521 115.158 115.700 -0.034 0.000 2.498 151 S HA 0.181 4.650 4.470 -0.001 0.000 0.317 151 S C 0.803 175.323 174.600 -0.133 0.000 1.090 151 S CA -0.841 57.308 58.200 -0.085 0.000 1.089 151 S CB 1.551 64.732 63.200 -0.032 0.000 0.997 151 S HN 0.360 nan 8.310 nan 0.000 0.470 152 V N 4.351 124.082 119.914 -0.306 0.000 2.427 152 V HA -0.062 4.057 4.120 -0.001 0.000 0.248 152 V C 1.942 178.012 176.094 -0.041 0.000 1.051 152 V CA 1.769 63.848 62.300 -0.369 0.000 1.048 152 V CB -0.554 30.919 31.823 -0.584 0.000 0.666 152 V HN 0.777 nan 8.190 nan 0.000 0.456 153 D N -0.060 120.300 120.400 -0.067 0.000 2.117 153 D HA -0.187 4.453 4.640 -0.001 0.000 0.197 153 D C 2.195 178.504 176.300 0.016 0.000 0.987 153 D CA 1.507 55.485 54.000 -0.037 0.000 0.829 153 D CB -0.065 40.704 40.800 -0.051 0.000 0.961 153 D HN 0.504 nan 8.370 nan 0.000 0.460 154 E N 0.783 121.004 120.200 0.035 0.000 2.107 154 E HA -0.037 4.313 4.350 -0.001 0.000 0.191 154 E C 1.877 178.567 176.600 0.151 0.000 0.982 154 E CA 1.219 57.665 56.400 0.077 0.000 0.809 154 E CB -0.268 29.470 29.700 0.064 0.000 0.756 154 E HN 0.134 nan 8.360 nan 0.000 0.459 155 A N 0.601 123.551 122.820 0.217 0.000 1.883 155 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 155 A C 2.222 180.055 177.584 0.415 0.000 1.186 155 A CA 1.656 53.911 52.037 0.363 0.000 0.624 155 A CB -0.921 18.396 19.000 0.529 0.000 0.822 155 A HN 0.390 nan 8.150 nan 0.000 0.444 156 L N -0.347 121.061 121.223 0.308 0.000 2.046 156 L HA -0.117 4.222 4.340 -0.001 0.000 0.208 156 L C 2.523 179.430 176.870 0.062 0.000 1.077 156 L CA 2.279 57.127 54.840 0.012 0.000 0.747 156 L CB -0.526 41.363 42.059 -0.284 0.000 0.896 156 L HN 0.477 nan 8.230 nan 0.000 0.432 157 R N -0.731 119.821 120.500 0.086 0.000 2.091 157 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 157 R C 2.273 178.691 176.300 0.197 0.000 1.136 157 R CA 1.915 58.091 56.100 0.127 0.000 0.959 157 R CB -0.368 29.989 30.300 0.095 0.000 0.856 157 R HN 0.417 nan 8.270 nan 0.000 0.437 158 L N -0.033 121.308 121.223 0.197 0.000 2.046 158 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 158 L C 2.458 179.522 176.870 0.323 0.000 1.077 158 L CA 0.864 55.841 54.840 0.228 0.000 0.747 158 L CB -0.344 41.911 42.059 0.327 0.000 0.896 158 L HN 0.073 nan 8.230 nan 0.000 0.432 159 V N -0.408 119.695 119.914 0.316 0.000 2.343 159 V HA -0.316 3.803 4.120 -0.001 0.000 0.247 159 V C 2.473 178.609 176.094 0.071 0.000 1.051 159 V CA 1.734 64.174 62.300 0.233 0.000 1.036 159 V CB -0.505 31.462 31.823 0.240 0.000 0.654 159 V HN 0.490 nan 8.190 nan 0.000 0.451 160 Q N -0.296 119.578 119.800 0.123 0.000 2.061 160 Q HA -0.193 4.147 4.340 -0.001 0.000 0.204 160 Q C 2.418 178.506 176.000 0.146 0.000 0.984 160 Q CA 1.910 57.824 55.803 0.186 0.000 0.846 160 Q CB -0.442 28.485 28.738 0.314 0.000 0.902 160 Q HN 0.682 nan 8.270 nan 0.000 0.421 161 A N 0.267 123.098 122.820 0.019 0.000 1.877 161 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 161 A C 1.774 179.105 177.584 -0.421 0.000 1.186 161 A CA 1.239 52.930 52.037 -0.577 0.000 0.620 161 A CB -0.762 17.910 19.000 -0.546 0.000 0.822 161 A HN 0.315 nan 8.150 nan 0.000 0.443 162 F N 0.173 120.094 119.950 -0.048 0.000 2.186 162 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 162 F C 2.730 178.558 175.800 0.046 0.000 1.090 162 F CA 1.724 59.751 58.000 0.045 0.000 1.307 162 F CB -0.457 38.678 39.000 0.226 0.000 1.019 162 F HN 0.295 nan 8.300 nan 0.000 0.489 163 Q N -1.496 118.354 119.800 0.083 0.000 2.119 163 Q HA -0.228 4.111 4.340 -0.001 0.000 0.201 163 Q C 2.009 178.060 176.000 0.085 0.000 0.972 163 Q CA 1.512 57.326 55.803 0.018 0.000 0.847 163 Q CB -0.436 28.218 28.738 -0.140 0.000 0.903 163 Q HN 0.496 nan 8.270 nan 0.000 0.433 164 Y N 1.409 121.689 120.300 -0.034 0.000 2.163 164 Y HA -0.251 4.299 4.550 -0.001 0.000 0.288 164 Y C 2.732 178.660 175.900 0.047 0.000 1.136 164 Y CA 2.011 60.127 58.100 0.027 0.000 1.147 164 Y CB -0.377 37.939 38.460 -0.240 0.000 0.987 164 Y HN 0.213 nan 8.280 nan 0.000 0.509 165 T N -2.621 111.985 114.554 0.088 0.000 2.833 165 T HA -0.171 4.179 4.350 -0.001 0.000 0.269 165 T C 1.558 176.294 174.700 0.060 0.000 1.054 165 T CA 1.547 63.678 62.100 0.052 0.000 1.135 165 T CB -0.500 68.348 68.868 -0.034 0.000 0.869 165 T HN 0.253 nan 8.240 nan 0.000 0.466 166 D N 1.665 122.118 120.400 0.089 0.000 2.117 166 D HA -0.059 4.581 4.640 -0.001 0.000 0.197 166 D C 2.237 178.523 176.300 -0.023 0.000 0.987 166 D CA 1.311 55.356 54.000 0.075 0.000 0.829 166 D CB -0.201 40.682 40.800 0.138 0.000 0.961 166 D HN 0.669 nan 8.370 nan 0.000 0.460 167 E N -1.021 119.113 120.200 -0.111 0.000 2.170 167 E HA -0.053 4.297 4.350 -0.001 0.000 0.191 167 E C 1.467 177.772 176.600 -0.492 0.000 0.981 167 E CA 0.595 56.803 56.400 -0.319 0.000 0.830 167 E CB 0.112 29.540 29.700 -0.455 0.000 0.775 167 E HN 0.445 nan 8.360 nan 0.000 0.470 168 H N -1.398 117.534 119.070 -0.229 0.000 2.729 168 H HA 0.251 4.807 4.556 -0.001 0.000 0.263 168 H C 1.081 176.359 175.328 -0.083 0.000 0.961 168 H CA 0.491 56.422 56.048 -0.195 0.000 1.217 168 H CB 1.205 30.757 29.762 -0.351 0.000 1.447 168 H HN 0.227 nan 8.280 nan 0.000 0.496 169 G N 0.846 109.672 108.800 0.043 0.000 2.176 169 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.252 169 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.252 169 G C -0.149 174.777 174.900 0.044 0.000 1.024 169 G CA 0.340 45.460 45.100 0.034 0.000 0.755 169 G HN 0.453 nan 8.290 nan 0.000 0.507 170 E N -1.089 119.152 120.200 0.069 0.000 2.249 170 E HA 0.649 4.998 4.350 -0.001 0.000 0.263 170 E C 0.395 176.980 176.600 -0.025 0.000 0.950 170 E CA -0.573 55.849 56.400 0.037 0.000 0.827 170 E CB 2.490 32.241 29.700 0.084 0.000 1.220 170 E HN 0.608 nan 8.360 nan 0.000 0.411 171 V N -2.010 117.843 119.914 -0.101 0.000 2.850 171 V HA 0.489 4.609 4.120 -0.001 0.000 0.315 171 V C -0.340 175.582 176.094 -0.286 0.000 1.064 171 V CA -0.928 61.269 62.300 -0.172 0.000 0.979 171 V CB 1.404 33.143 31.823 -0.140 0.000 1.039 171 V HN 0.721 nan 8.190 nan 0.000 0.452 172 C N 4.435 123.505 119.300 -0.384 0.000 2.265 172 C HA 0.636 5.096 4.460 -0.001 0.000 0.332 172 C C -1.593 173.232 174.990 -0.275 0.000 1.248 172 C CA -0.507 58.212 59.018 -0.499 0.000 1.727 172 C CB -0.036 27.196 27.740 -0.846 0.000 2.348 172 C HN 0.861 nan 8.230 nan 0.000 0.519 173 P HA 0.252 nan 4.420 nan 0.000 0.272 173 P C -0.287 176.994 177.300 -0.032 0.000 1.254 173 P CA -0.159 62.851 63.100 -0.149 0.000 0.795 173 P CB 0.422 32.021 31.700 -0.168 0.000 1.022 174 A N 0.538 123.350 122.820 -0.013 0.000 2.546 174 A HA 0.396 4.715 4.320 -0.001 0.000 0.243 174 A C 1.426 179.040 177.584 0.049 0.000 1.063 174 A CA 0.657 52.706 52.037 0.020 0.000 0.757 174 A CB -1.527 17.489 19.000 0.027 0.000 0.991 174 A HN 0.907 nan 8.150 nan 0.000 0.503 175 G N 0.797 109.631 108.800 0.056 0.000 2.155 175 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.257 175 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.257 175 G C 0.227 175.175 174.900 0.079 0.000 0.983 175 G CA 0.504 45.636 45.100 0.053 0.000 0.676 175 G HN 1.657 nan 8.290 nan 0.000 0.528 176 W N 1.439 122.679 121.300 -0.100 0.000 2.231 176 W HA 0.518 5.177 4.660 -0.001 0.000 0.341 176 W C 0.483 176.928 176.519 -0.125 0.000 1.298 176 W CA 0.553 57.819 57.345 -0.131 0.000 1.266 176 W CB 0.446 29.793 29.460 -0.188 0.000 1.172 176 W HN 0.193 nan 8.180 nan 0.000 0.568 177 K N 5.482 125.348 120.400 -0.891 0.000 2.480 177 K HA 0.382 4.701 4.320 -0.001 0.000 0.258 177 K C -2.548 172.979 176.600 -1.789 0.000 0.990 177 K CA -2.125 53.541 56.287 -1.034 0.000 0.857 177 K CB 1.751 33.962 32.500 -0.483 0.000 1.384 177 K HN 0.100 nan 8.250 nan 0.000 0.446 178 P HA -0.060 nan 4.420 nan 0.000 0.261 178 P C 0.407 177.345 177.300 -0.603 0.000 1.183 178 P CA 1.257 63.829 63.100 -0.879 0.000 0.761 178 P CB 0.393 31.868 31.700 -0.375 0.000 0.785 179 G N 1.716 110.238 108.800 -0.463 0.000 2.254 179 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.225 179 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.225 179 G C 0.488 175.220 174.900 -0.280 0.000 1.003 179 G CA -0.134 44.799 45.100 -0.280 0.000 0.622 179 G HN 0.566 nan 8.290 nan 0.000 0.507 180 S N 1.538 116.954 115.700 -0.473 0.000 2.593 180 S HA 0.466 4.935 4.470 -0.001 0.000 0.269 180 S C 0.047 174.611 174.600 -0.061 0.000 1.334 180 S CA -0.400 57.620 58.200 -0.300 0.000 1.015 180 S CB 0.878 63.788 63.200 -0.483 0.000 0.912 180 S HN 0.364 nan 8.310 nan 0.000 0.541 181 D N 2.085 122.535 120.400 0.083 0.000 2.399 181 D HA 0.280 4.920 4.640 -0.001 0.000 0.241 181 D C 0.586 176.989 176.300 0.172 0.000 1.133 181 D CA 0.412 54.518 54.000 0.176 0.000 0.890 181 D CB 0.657 41.656 40.800 0.332 0.000 1.201 181 D HN 0.595 nan 8.370 nan 0.000 0.432 182 T N -1.563 113.048 114.554 0.095 0.000 2.910 182 T HA 0.772 5.121 4.350 -0.001 0.000 0.287 182 T C 0.146 174.773 174.700 -0.122 0.000 1.050 182 T CA -0.909 61.161 62.100 -0.051 0.000 1.011 182 T CB 0.965 69.793 68.868 -0.067 0.000 1.195 182 T HN 0.228 nan 8.240 nan 0.000 0.540 183 I N 0.810 121.232 120.570 -0.247 0.000 2.465 183 I HA 0.371 4.541 4.170 -0.001 0.000 0.291 183 I C -0.012 176.025 176.117 -0.135 0.000 1.014 183 I CA -1.120 60.013 61.300 -0.278 0.000 1.093 183 I CB 2.141 39.832 38.000 -0.514 0.000 1.267 183 I HN 0.496 nan 8.210 nan 0.000 0.431 184 K N 7.056 127.412 120.400 -0.073 0.000 2.292 184 K HA 0.231 4.550 4.320 -0.001 0.000 0.290 184 K C -2.193 174.395 176.600 -0.020 0.000 1.083 184 K CA -1.379 54.896 56.287 -0.020 0.000 0.918 184 K CB 0.492 32.998 32.500 0.010 0.000 1.089 184 K HN 0.289 nan 8.250 nan 0.000 0.473 185 P HA 0.001 nan 4.420 nan 0.000 0.237 185 P C -1.494 175.820 177.300 0.023 0.000 1.788 185 P CA -0.217 62.882 63.100 -0.002 0.000 1.061 185 P CB -0.399 31.295 31.700 -0.009 0.000 1.967 186 N N -0.875 117.848 118.700 0.039 0.000 2.504 186 N HA 0.090 4.830 4.740 -0.001 0.000 0.268 186 N C 0.463 176.016 175.510 0.072 0.000 1.184 186 N CA -0.959 52.119 53.050 0.047 0.000 0.875 186 N CB 0.515 39.025 38.487 0.037 0.000 1.630 186 N HN -0.296 nan 8.380 nan 0.000 0.486 187 V N 0.470 120.426 119.914 0.070 0.000 2.231 187 V HA -0.317 3.802 4.120 -0.001 0.000 0.250 187 V C 1.378 177.531 176.094 0.099 0.000 1.058 187 V CA 2.363 64.714 62.300 0.086 0.000 1.022 187 V CB -0.576 31.281 31.823 0.057 0.000 0.640 187 V HN 0.778 nan 8.190 nan 0.000 0.445 188 D N -0.357 120.088 120.400 0.074 0.000 2.103 188 D HA -0.126 4.513 4.640 -0.001 0.000 0.199 188 D C 1.886 178.235 176.300 0.082 0.000 0.978 188 D CA 1.425 55.469 54.000 0.074 0.000 0.829 188 D CB -0.310 40.521 40.800 0.053 0.000 0.981 188 D HN 0.454 nan 8.370 nan 0.000 0.464 189 D N 0.526 120.967 120.400 0.069 0.000 2.264 189 D HA -0.103 4.536 4.640 -0.001 0.000 0.208 189 D C 2.113 178.453 176.300 0.066 0.000 0.966 189 D CA 0.658 54.694 54.000 0.060 0.000 0.864 189 D CB -0.210 40.617 40.800 0.044 0.000 0.933 189 D HN 0.171 nan 8.370 nan 0.000 0.499 190 S N 0.253 116.006 115.700 0.089 0.000 2.515 190 S HA -0.057 4.412 4.470 -0.001 0.000 0.231 190 S C 1.644 176.332 174.600 0.148 0.000 0.987 190 S CA 0.324 58.562 58.200 0.063 0.000 0.936 190 S CB 0.042 63.339 63.200 0.162 0.000 0.766 190 S HN 0.010 nan 8.310 nan 0.000 0.528 191 K N 1.785 122.323 120.400 0.229 0.000 2.209 191 K HA -0.020 4.299 4.320 -0.001 0.000 0.204 191 K C 1.907 178.608 176.600 0.169 0.000 1.048 191 K CA 1.196 57.641 56.287 0.263 0.000 0.940 191 K CB -0.438 32.169 32.500 0.178 0.000 0.729 191 K HN 0.671 nan 8.250 nan 0.000 0.451 192 E N 0.132 120.397 120.200 0.108 0.000 2.065 192 E HA -0.252 4.098 4.350 -0.001 0.000 0.201 192 E C 2.011 178.664 176.600 0.088 0.000 1.016 192 E CA 1.668 58.117 56.400 0.082 0.000 0.818 192 E CB -0.431 29.311 29.700 0.070 0.000 0.749 192 E HN 0.350 nan 8.360 nan 0.000 0.453 193 Y N 0.671 120.925 120.300 -0.076 0.000 2.114 193 Y HA -0.254 4.296 4.550 -0.001 0.000 0.284 193 Y C 2.056 177.955 175.900 -0.002 0.000 1.143 193 Y CA 1.655 59.689 58.100 -0.110 0.000 1.135 193 Y CB -0.404 37.791 38.460 -0.441 0.000 0.980 193 Y HN -0.082 nan 8.280 nan 0.000 0.499 194 F N 0.554 120.652 119.950 0.247 0.000 2.171 194 F HA -0.224 4.302 4.527 -0.001 0.000 0.300 194 F C 2.887 178.704 175.800 0.029 0.000 1.090 194 F CA 1.544 59.626 58.000 0.137 0.000 1.293 194 F CB -1.333 37.768 39.000 0.169 0.000 1.013 194 F HN 0.209 nan 8.300 nan 0.000 0.486 195 S N -0.014 115.797 115.700 0.185 0.000 2.368 195 S HA -0.239 4.230 4.470 -0.001 0.000 0.224 195 S C 2.040 176.643 174.600 0.004 0.000 1.029 195 S CA 1.203 59.456 58.200 0.088 0.000 0.988 195 S CB -0.688 62.555 63.200 0.071 0.000 0.838 195 S HN 0.404 nan 8.310 nan 0.000 0.462 196 K N 0.982 121.351 120.400 -0.051 0.000 2.063 196 K HA -0.162 4.157 4.320 -0.001 0.000 0.208 196 K C 1.911 178.303 176.600 -0.346 0.000 1.048 196 K CA 1.736 57.905 56.287 -0.198 0.000 0.928 196 K CB -0.291 32.071 32.500 -0.230 0.000 0.713 196 K HN 0.585 nan 8.250 nan 0.000 0.442 197 H N -0.457 118.452 119.070 -0.268 0.000 2.539 197 H HA 0.171 4.727 4.556 -0.001 0.000 0.267 197 H C 0.071 175.340 175.328 -0.099 0.000 0.982 197 H CA 0.142 56.043 56.048 -0.244 0.000 1.146 197 H CB 0.329 29.794 29.762 -0.494 0.000 1.382 197 H HN 0.212 nan 8.280 nan 0.000 0.577 198 N N 0.000 118.716 118.700 0.026 0.000 1.763 198 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 198 N CA 0.000 53.074 53.050 0.040 0.000 0.885 198 N CB 0.000 38.535 38.487 0.081 0.000 1.341 198 N HN 0.000 nan 8.380 nan 0.000 0.667