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_F 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 0.000 174.581 174.600 -0.032 0.000 1.055 3 S CA 0.000 58.239 58.200 0.064 0.000 1.107 3 S CB 0.000 63.342 63.200 0.237 0.000 0.593 4 G N 5.403 114.180 108.800 -0.038 0.000 2.596 4 G HA2 -0.330 3.622 3.960 -0.013 0.000 0.304 4 G HA3 -0.330 3.622 3.960 -0.013 0.000 0.304 4 G C 0.472 175.308 174.900 -0.107 0.000 1.189 4 G CA 0.652 45.707 45.100 -0.076 0.000 0.986 4 G HN 0.754 nan 8.290 nan 0.000 0.548 5 N N 2.165 120.762 118.700 -0.170 0.000 2.336 5 N HA 0.392 5.125 4.740 -0.013 0.000 0.189 5 N C 0.830 176.193 175.510 -0.245 0.000 1.113 5 N CA 0.916 53.861 53.050 -0.176 0.000 0.858 5 N CB 0.328 38.716 38.487 -0.165 0.000 0.970 5 N HN 0.948 nan 8.380 nan 0.000 0.471 6 A N 1.533 124.153 122.820 -0.333 0.000 2.310 6 A HA 0.398 4.710 4.320 -0.013 0.000 0.300 6 A C 0.106 177.612 177.584 -0.130 0.000 1.269 6 A CA -0.326 51.498 52.037 -0.355 0.000 0.909 6 A CB 0.156 18.791 19.000 -0.610 0.000 1.144 6 A HN 0.087 nan 8.150 nan 0.000 0.540 7 R N 2.986 123.429 120.500 -0.095 0.000 2.480 7 R HA 0.429 4.761 4.340 -0.013 0.000 0.306 7 R C -0.863 175.428 176.300 -0.015 0.000 0.958 7 R CA -0.662 55.417 56.100 -0.036 0.000 0.861 7 R CB 1.769 32.045 30.300 -0.041 0.000 1.171 7 R HN 0.696 nan 8.270 nan 0.000 0.445 8 I N 2.142 122.720 120.570 0.014 0.000 2.752 8 I HA -0.077 4.085 4.170 -0.013 0.000 0.289 8 I C 1.332 177.448 176.117 -0.002 0.000 1.197 8 I CA 1.367 62.675 61.300 0.013 0.000 1.432 8 I CB 0.511 38.531 38.000 0.034 0.000 1.359 8 I HN 1.070 nan 8.210 nan 0.000 0.571 9 G N 4.406 113.197 108.800 -0.016 0.000 2.176 9 G HA2 -0.203 3.749 3.960 -0.013 0.000 0.253 9 G HA3 -0.203 3.749 3.960 -0.013 0.000 0.253 9 G C 0.148 175.034 174.900 -0.023 0.000 0.979 9 G CA -0.243 44.848 45.100 -0.014 0.000 0.641 9 G HN 0.488 nan 8.290 nan 0.000 0.530 10 K N 0.254 120.635 120.400 -0.032 0.000 2.340 10 K HA 0.604 4.917 4.320 -0.013 0.000 0.244 10 K C -2.766 173.803 176.600 -0.050 0.000 0.973 10 K CA -2.422 53.842 56.287 -0.040 0.000 0.828 10 K CB 1.349 33.823 32.500 -0.043 0.000 1.226 10 K HN -0.070 nan 8.250 nan 0.000 0.437 11 P HA -0.028 nan 4.420 nan 0.000 0.262 11 P C -0.729 176.532 177.300 -0.065 0.000 1.182 11 P CA 0.148 63.215 63.100 -0.054 0.000 0.761 11 P CB 0.285 31.955 31.700 -0.049 0.000 0.795 12 A N 6.049 128.840 122.820 -0.048 0.000 2.462 12 A HA 0.330 4.642 4.320 -0.013 0.000 0.243 12 A C -1.974 175.577 177.584 -0.054 0.000 1.076 12 A CA -1.091 50.918 52.037 -0.046 0.000 0.773 12 A CB -1.214 17.830 19.000 0.073 0.000 1.010 12 A HN 0.414 nan 8.150 nan 0.000 0.493 13 P HA 0.062 nan 4.420 nan 0.000 0.261 13 P C -0.374 177.001 177.300 0.126 0.000 1.183 13 P CA 0.148 63.195 63.100 -0.089 0.000 0.761 13 P CB 0.420 31.946 31.700 -0.289 0.000 0.785 14 D N 2.588 123.014 120.400 0.044 0.000 2.371 14 D HA 0.425 5.057 4.640 -0.013 0.000 0.242 14 D C -0.471 175.887 176.300 0.096 0.000 1.218 14 D CA 0.150 54.128 54.000 -0.037 0.000 0.945 14 D CB 0.270 41.024 40.800 -0.076 0.000 1.137 14 D HN 0.269 nan 8.370 nan 0.000 0.464 15 F N -2.344 117.642 119.950 0.059 0.000 2.773 15 F HA 0.541 5.060 4.527 -0.013 0.000 0.314 15 F C -1.434 174.378 175.800 0.021 0.000 1.160 15 F CA -1.268 56.757 58.000 0.043 0.000 0.920 15 F CB 0.785 39.815 39.000 0.049 0.000 1.323 15 F HN 0.346 nan 8.300 nan 0.000 0.457 16 K N 1.266 121.864 120.400 0.329 0.000 2.498 16 K HA 0.970 5.282 4.320 -0.013 0.000 0.254 16 K C -1.916 174.815 176.600 0.217 0.000 0.933 16 K CA -0.857 55.585 56.287 0.257 0.000 0.806 16 K CB 2.542 35.099 32.500 0.094 0.000 1.301 16 K HN 1.426 nan 8.250 nan 0.000 0.432 17 A N 1.412 124.345 122.820 0.188 0.000 2.556 17 A HA 0.632 4.944 4.320 -0.013 0.000 0.294 17 A C -0.987 176.610 177.584 0.022 0.000 1.091 17 A CA -0.857 51.214 52.037 0.057 0.000 0.704 17 A CB 1.852 20.842 19.000 -0.018 0.000 1.300 17 A HN 0.639 nan 8.150 nan 0.000 0.406 18 T N 1.396 115.924 114.554 -0.043 0.000 2.832 18 T HA 0.590 4.932 4.350 -0.013 0.000 0.296 18 T C 0.250 174.906 174.700 -0.073 0.000 0.968 18 T CA 0.722 62.773 62.100 -0.081 0.000 1.107 18 T CB 0.915 69.671 68.868 -0.185 0.000 0.916 18 T HN 1.326 nan 8.240 nan 0.000 0.517 19 A N 2.765 125.578 122.820 -0.012 0.000 2.479 19 A HA 0.779 5.091 4.320 -0.013 0.000 0.296 19 A C -0.715 176.940 177.584 0.118 0.000 1.121 19 A CA -0.722 51.340 52.037 0.041 0.000 0.743 19 A CB 1.376 20.402 19.000 0.044 0.000 1.323 19 A HN 0.621 nan 8.150 nan 0.000 0.415 20 V N 1.153 121.164 119.914 0.160 0.000 2.383 20 V HA 0.476 4.588 4.120 -0.013 0.000 0.275 20 V C -0.570 175.585 176.094 0.102 0.000 1.036 20 V CA -0.204 62.220 62.300 0.207 0.000 0.889 20 V CB 0.948 32.912 31.823 0.234 0.000 0.985 20 V HN 0.581 nan 8.190 nan 0.000 0.459 21 V N 4.059 124.023 119.914 0.083 0.000 2.482 21 V HA 0.434 4.546 4.120 -0.013 0.000 0.295 21 V C -0.069 176.040 176.094 0.025 0.000 1.026 21 V CA -0.634 61.694 62.300 0.047 0.000 0.856 21 V CB 1.527 33.381 31.823 0.052 0.000 1.001 21 V HN 0.927 nan 8.190 nan 0.000 0.424 22 D N 4.182 124.590 120.400 0.014 0.000 2.751 22 D HA -0.195 4.437 4.640 -0.013 0.000 0.233 22 D C 1.332 177.625 176.300 -0.012 0.000 1.149 22 D CA 1.917 55.917 54.000 0.001 0.000 0.682 22 D CB -0.985 39.816 40.800 0.002 0.000 1.068 22 D HN 1.496 nan 8.370 nan 0.000 0.429 23 G N -1.872 106.922 108.800 -0.011 0.000 2.159 23 G HA2 -0.018 3.934 3.960 -0.013 0.000 0.256 23 G HA3 -0.018 3.934 3.960 -0.013 0.000 0.256 23 G C 0.342 175.178 174.900 -0.108 0.000 0.977 23 G CA 0.756 45.834 45.100 -0.036 0.000 0.652 23 G HN 1.285 nan 8.290 nan 0.000 0.531 24 A N -0.834 121.927 122.820 -0.099 0.000 2.485 24 A HA 0.877 5.189 4.320 -0.013 0.000 0.292 24 A C -0.640 176.911 177.584 -0.054 0.000 1.147 24 A CA -0.854 51.056 52.037 -0.212 0.000 0.750 24 A CB 1.022 19.946 19.000 -0.127 0.000 1.331 24 A HN 0.640 nan 8.150 nan 0.000 0.419 25 F N 0.985 120.907 119.950 -0.046 0.000 2.396 25 F HA 0.665 5.183 4.527 -0.016 0.000 0.343 25 F C 0.623 176.401 175.800 -0.037 0.000 1.104 25 F CA -0.367 57.593 58.000 -0.066 0.000 1.161 25 F CB 1.149 40.077 39.000 -0.119 0.000 1.146 25 F HN 0.591 nan 8.300 nan 0.000 0.522 26 K N 1.649 122.153 120.400 0.173 0.000 2.527 26 K HA 0.256 4.568 4.320 -0.013 0.000 0.260 26 K C -1.233 175.405 176.600 0.064 0.000 0.937 26 K CA -0.694 55.648 56.287 0.092 0.000 0.826 26 K CB 2.248 34.791 32.500 0.073 0.000 1.359 26 K HN 0.748 nan 8.250 nan 0.000 0.434 27 E N 2.719 122.946 120.200 0.046 0.000 2.289 27 E HA 0.261 4.603 4.350 -0.013 0.000 0.278 27 E C -1.333 175.300 176.600 0.055 0.000 1.032 27 E CA -0.598 55.826 56.400 0.040 0.000 0.854 27 E CB 1.251 30.967 29.700 0.027 0.000 1.046 27 E HN 0.262 nan 8.360 nan 0.000 0.409 28 V N 5.206 125.174 119.914 0.090 0.000 2.540 28 V HA 0.395 4.507 4.120 -0.013 0.000 0.302 28 V C -0.444 175.749 176.094 0.165 0.000 1.035 28 V CA -0.726 61.659 62.300 0.143 0.000 0.873 28 V CB 1.865 33.808 31.823 0.199 0.000 0.992 28 V HN 0.659 nan 8.190 nan 0.000 0.428 29 K N 2.973 123.421 120.400 0.080 0.000 2.371 29 K HA 0.428 4.740 4.320 -0.013 0.000 0.251 29 K C 0.353 176.836 176.600 -0.195 0.000 0.934 29 K CA -0.823 55.412 56.287 -0.087 0.000 0.798 29 K CB 2.740 35.180 32.500 -0.101 0.000 1.204 29 K HN 0.463 nan 8.250 nan 0.000 0.427 30 L N 2.396 123.173 121.223 -0.743 0.000 2.046 30 L HA -0.185 4.147 4.340 -0.013 0.000 0.208 30 L C 1.855 178.633 176.870 -0.152 0.000 1.077 30 L CA 2.185 56.679 54.840 -0.575 0.000 0.747 30 L CB -0.424 41.073 42.059 -0.937 0.000 0.896 30 L HN 0.796 nan 8.230 nan 0.000 0.432 31 S N -1.841 113.731 115.700 -0.214 0.000 2.493 31 S HA -0.184 4.278 4.470 -0.013 0.000 0.243 31 S C 1.625 176.164 174.600 -0.102 0.000 0.991 31 S CA 1.099 59.226 58.200 -0.121 0.000 0.957 31 S CB -0.830 62.298 63.200 -0.119 0.000 0.756 31 S HN 0.564 nan 8.310 nan 0.000 0.521 32 D N 0.360 120.680 120.400 -0.134 0.000 2.269 32 D HA -0.009 4.623 4.640 -0.013 0.000 0.208 32 D C 0.261 176.333 176.300 -0.379 0.000 0.963 32 D CA 0.864 54.709 54.000 -0.259 0.000 0.864 32 D CB -0.018 40.535 40.800 -0.411 0.000 0.936 32 D HN 0.575 nan 8.370 nan 0.000 0.505 33 Y N 0.523 120.781 120.300 -0.070 0.000 2.571 33 Y HA 0.162 4.704 4.550 -0.014 0.000 0.275 33 Y C 0.565 176.445 175.900 -0.032 0.000 1.179 33 Y CA -0.463 57.616 58.100 -0.036 0.000 1.242 33 Y CB 0.154 38.597 38.460 -0.029 0.000 1.126 33 Y HN -0.359 nan 8.280 nan 0.000 0.524 34 K N 0.408 120.825 120.400 0.028 0.000 2.524 34 K HA 0.251 4.563 4.320 -0.013 0.000 0.279 34 K C 1.193 177.809 176.600 0.026 0.000 0.993 34 K CA 1.437 57.731 56.287 0.013 0.000 1.030 34 K CB -0.020 32.469 32.500 -0.019 0.000 0.891 34 K HN 0.479 nan 8.250 nan 0.000 0.488 35 G N 2.468 111.289 108.800 0.036 0.000 2.234 35 G HA2 -0.249 3.703 3.960 -0.013 0.000 0.235 35 G HA3 -0.249 3.703 3.960 -0.013 0.000 0.235 35 G C -0.213 174.750 174.900 0.104 0.000 0.997 35 G CA 0.169 45.303 45.100 0.056 0.000 0.623 35 G HN 0.516 nan 8.290 nan 0.000 0.514 36 K N -0.655 119.825 120.400 0.134 0.000 2.395 36 K HA 0.644 4.956 4.320 -0.013 0.000 0.247 36 K C -0.933 175.797 176.600 0.216 0.000 0.973 36 K CA -1.007 55.404 56.287 0.206 0.000 0.828 36 K CB 1.654 34.294 32.500 0.233 0.000 1.272 36 K HN 0.020 nan 8.250 nan 0.000 0.439 37 Y N 0.483 120.850 120.300 0.113 0.000 2.301 37 Y HA 0.252 4.794 4.550 -0.013 0.000 0.328 37 Y C 0.026 175.968 175.900 0.070 0.000 1.242 37 Y CA -0.175 57.986 58.100 0.101 0.000 1.323 37 Y CB 1.134 39.675 38.460 0.135 0.000 1.266 37 Y HN 0.103 nan 8.280 nan 0.000 0.527 38 V N 3.346 123.335 119.914 0.124 0.000 2.638 38 V HA 0.354 4.466 4.120 -0.013 0.000 0.306 38 V C -1.044 175.075 176.094 0.042 0.000 1.052 38 V CA -1.047 61.252 62.300 -0.003 0.000 0.885 38 V CB 1.878 33.633 31.823 -0.114 0.000 0.999 38 V HN 0.413 nan 8.190 nan 0.000 0.424 39 V N 5.876 125.767 119.914 -0.038 0.000 2.311 39 V HA 0.377 4.490 4.120 -0.013 0.000 0.275 39 V C -0.329 175.697 176.094 -0.113 0.000 1.022 39 V CA -0.406 61.864 62.300 -0.051 0.000 0.830 39 V CB 1.335 33.047 31.823 -0.184 0.000 1.012 39 V HN 0.643 nan 8.190 nan 0.000 0.452 40 L N 8.169 129.381 121.223 -0.019 0.000 2.255 40 L HA 0.636 4.969 4.340 -0.013 0.000 0.289 40 L C -0.595 176.272 176.870 -0.006 0.000 1.046 40 L CA -0.056 54.712 54.840 -0.120 0.000 0.816 40 L CB 0.544 42.536 42.059 -0.111 0.000 1.197 40 L HN 0.552 nan 8.230 nan 0.000 0.427 41 F N 3.507 123.289 119.950 -0.280 0.000 2.493 41 F HA 0.703 5.222 4.527 -0.013 0.000 0.329 41 F C -1.199 174.549 175.800 -0.086 0.000 1.126 41 F CA -1.251 56.681 58.000 -0.114 0.000 0.937 41 F CB 0.550 39.404 39.000 -0.242 0.000 1.146 41 F HN 0.195 nan 8.300 nan 0.000 0.442 42 F N 3.884 123.891 119.950 0.095 0.000 2.379 42 F HA 0.591 5.110 4.527 -0.014 0.000 0.332 42 F C -0.223 175.713 175.800 0.226 0.000 1.096 42 F CA -0.715 57.290 58.000 0.008 0.000 1.105 42 F CB 1.201 40.223 39.000 0.037 0.000 1.189 42 F HN 0.635 nan 8.300 nan 0.000 0.515 43 Y N 0.637 121.080 120.300 0.237 0.000 2.597 43 Y HA 0.531 5.073 4.550 -0.014 0.000 0.340 43 Y C -2.630 173.372 175.900 0.171 0.000 1.097 43 Y CA -2.658 55.587 58.100 0.242 0.000 1.037 43 Y CB 0.845 39.473 38.460 0.279 0.000 1.305 43 Y HN 0.218 nan 8.280 nan 0.000 0.463 44 P HA 0.061 nan 4.420 nan 0.000 0.214 44 P C -0.458 176.847 177.300 0.009 0.000 1.162 44 P CA 1.152 64.286 63.100 0.056 0.000 0.871 44 P CB 1.402 33.144 31.700 0.071 0.000 0.783 45 L N -0.725 120.580 121.223 0.136 0.000 2.526 45 L HA 0.337 4.669 4.340 -0.013 0.000 0.263 45 L C -0.781 176.103 176.870 0.023 0.000 0.943 45 L CA -1.039 53.831 54.840 0.049 0.000 0.859 45 L CB 2.345 44.390 42.059 -0.024 0.000 1.313 45 L HN -0.260 nan 8.230 nan 0.000 0.406 46 D N 1.681 122.037 120.400 -0.074 0.000 2.419 46 D HA 0.202 4.834 4.640 -0.013 0.000 0.236 46 D C 0.224 175.975 176.300 -0.916 0.000 1.165 46 D CA 0.713 54.269 54.000 -0.740 0.000 0.882 46 D CB 0.258 40.866 40.800 -0.321 0.000 1.201 46 D HN 0.359 nan 8.370 nan 0.000 0.443 47 F N -1.830 116.900 119.950 -2.033 0.000 3.074 47 F HA -0.284 4.238 4.527 -0.009 0.000 0.289 47 F C 1.216 176.603 175.800 -0.687 0.000 0.863 47 F CA 0.885 58.212 58.000 -1.120 0.000 1.121 47 F CB -2.180 36.403 39.000 -0.696 0.000 1.169 47 F HN 0.375 nan 8.300 nan 0.000 0.570 48 T N -4.069 110.143 114.554 -0.569 0.000 2.675 48 T HA 0.730 5.072 4.350 -0.013 0.000 0.241 48 T C 0.823 175.018 174.700 -0.841 0.000 0.949 48 T CA 0.141 61.658 62.100 -0.972 0.000 1.077 48 T CB 0.704 69.196 68.868 -0.627 0.000 1.797 48 T HN -0.128 nan 8.240 nan 0.000 0.551 49 F N -0.064 119.978 119.950 0.153 0.000 2.482 49 F HA 0.457 4.976 4.527 -0.013 0.000 0.278 49 F C 1.421 177.297 175.800 0.126 0.000 0.969 49 F CA -0.497 57.585 58.000 0.136 0.000 1.223 49 F CB -0.794 38.264 39.000 0.098 0.000 1.140 49 F HN 0.187 nan 8.300 nan 0.000 0.672 53 T N -0.594 113.931 114.554 -0.049 0.000 2.788 53 T HA -0.077 4.265 4.350 -0.013 0.000 0.268 53 T C 1.622 176.259 174.700 -0.104 0.000 1.044 53 T CA 1.847 63.909 62.100 -0.064 0.000 1.139 53 T CB -0.216 68.641 68.868 -0.019 0.000 0.867 53 T HN 0.311 nan 8.240 nan 0.000 0.454 54 E N 0.814 120.963 120.200 -0.084 0.000 2.046 54 E HA 0.035 4.377 4.350 -0.013 0.000 0.190 54 E C 2.250 178.787 176.600 -0.105 0.000 0.982 54 E CA 1.189 57.518 56.400 -0.119 0.000 0.800 54 E CB -0.280 29.403 29.700 -0.028 0.000 0.756 54 E HN 0.557 nan 8.360 nan 0.000 0.449 55 I N 1.036 121.552 120.570 -0.090 0.000 2.179 55 I HA -0.274 3.889 4.170 -0.013 0.000 0.242 55 I C 2.348 178.420 176.117 -0.076 0.000 1.088 55 I CA 1.102 62.384 61.300 -0.030 0.000 1.357 55 I CB -0.222 37.617 38.000 -0.269 0.000 1.051 55 I HN 0.079 nan 8.210 nan 0.000 0.409 56 I N 0.739 121.210 120.570 -0.164 0.000 2.226 56 I HA -0.270 3.892 4.170 -0.013 0.000 0.245 56 I C 2.776 178.829 176.117 -0.106 0.000 1.100 56 I CA 1.324 62.540 61.300 -0.140 0.000 1.374 56 I CB -0.470 37.436 38.000 -0.157 0.000 1.057 56 I HN 0.178 nan 8.210 nan 0.000 0.413 57 A N 0.549 123.279 122.820 -0.151 0.000 1.902 57 A HA -0.192 4.120 4.320 -0.013 0.000 0.217 57 A C 2.083 179.541 177.584 -0.209 0.000 1.181 57 A CA 1.503 53.418 52.037 -0.203 0.000 0.623 57 A CB -0.884 17.936 19.000 -0.299 0.000 0.818 57 A HN 0.319 nan 8.150 nan 0.000 0.443 58 F N 0.036 119.888 119.950 -0.164 0.000 2.186 58 F HA -0.099 4.420 4.527 -0.013 0.000 0.299 58 F C 2.956 178.727 175.800 -0.049 0.000 1.090 58 F CA 1.347 59.257 58.000 -0.151 0.000 1.307 58 F CB -0.543 38.256 39.000 -0.334 0.000 1.019 58 F HN 0.267 nan 8.300 nan 0.000 0.489 59 S N 0.174 115.948 115.700 0.123 0.000 2.356 59 S HA -0.197 4.265 4.470 -0.013 0.000 0.223 59 S C 2.064 176.697 174.600 0.055 0.000 1.032 59 S CA 1.683 59.924 58.200 0.068 0.000 1.005 59 S CB -0.373 62.828 63.200 0.001 0.000 0.867 59 S HN 0.323 nan 8.310 nan 0.000 0.449 60 N N 1.227 119.939 118.700 0.020 0.000 2.223 60 N HA 0.004 4.736 4.740 -0.013 0.000 0.185 60 N C 1.366 176.904 175.510 0.048 0.000 1.016 60 N CA 0.857 53.914 53.050 0.012 0.000 0.863 60 N CB -0.257 38.215 38.487 -0.024 0.000 0.983 60 N HN 0.354 nan 8.380 nan 0.000 0.429 61 R N 0.178 120.736 120.500 0.097 0.000 2.359 61 R HA 0.321 4.653 4.340 -0.013 0.000 0.231 61 R C 1.415 177.904 176.300 0.314 0.000 0.913 61 R CA 0.002 56.202 56.100 0.166 0.000 1.075 61 R CB -0.161 30.259 30.300 0.200 0.000 1.087 61 R HN 0.123 nan 8.270 nan 0.000 0.515 62 A N 1.441 124.413 122.820 0.255 0.000 1.948 62 A HA -0.174 4.138 4.320 -0.013 0.000 0.220 62 A C 1.766 179.503 177.584 0.256 0.000 1.177 62 A CA 1.312 53.510 52.037 0.269 0.000 0.636 62 A CB -0.058 19.029 19.000 0.146 0.000 0.815 62 A HN 0.121 nan 8.150 nan 0.000 0.449 63 E N 0.240 120.539 120.200 0.166 0.000 2.208 63 E HA -0.121 4.222 4.350 -0.013 0.000 0.193 63 E C 1.226 177.893 176.600 0.111 0.000 0.988 63 E CA 0.944 57.418 56.400 0.123 0.000 0.828 63 E CB -0.364 29.380 29.700 0.075 0.000 0.763 63 E HN 0.584 nan 8.360 nan 0.000 0.478 64 D N 0.121 120.577 120.400 0.092 0.000 2.144 64 D HA -0.123 4.509 4.640 -0.013 0.000 0.199 64 D C 1.771 178.046 176.300 -0.043 0.000 0.984 64 D CA 0.790 54.779 54.000 -0.018 0.000 0.834 64 D CB -0.333 40.395 40.800 -0.121 0.000 0.955 64 D HN 0.184 nan 8.370 nan 0.000 0.465 65 F N 0.911 120.906 119.950 0.074 0.000 2.128 65 F HA 0.029 4.548 4.527 -0.012 0.000 0.295 65 F C 2.598 178.448 175.800 0.083 0.000 1.100 65 F CA 0.758 58.812 58.000 0.090 0.000 1.260 65 F CB -0.222 38.848 39.000 0.117 0.000 1.009 65 F HN -0.214 nan 8.300 nan 0.000 0.476 66 R N 0.389 121.050 120.500 0.269 0.000 2.127 66 R HA -0.198 4.134 4.340 -0.013 0.000 0.238 66 R C 2.150 178.526 176.300 0.128 0.000 1.134 66 R CA 1.476 57.685 56.100 0.181 0.000 0.975 66 R CB -0.340 30.048 30.300 0.147 0.000 0.865 66 R HN 0.197 nan 8.270 nan 0.000 0.447 67 K N 0.959 121.417 120.400 0.097 0.000 2.209 67 K HA -0.107 4.206 4.320 -0.013 0.000 0.204 67 K C 1.357 177.994 176.600 0.062 0.000 1.048 67 K CA 1.084 57.409 56.287 0.064 0.000 0.940 67 K CB 0.064 32.587 32.500 0.037 0.000 0.729 67 K HN 0.170 nan 8.250 nan 0.000 0.451 68 L N -0.065 121.200 121.223 0.070 0.000 2.612 68 L HA 0.185 4.517 4.340 -0.013 0.000 0.230 68 L C 0.826 177.753 176.870 0.094 0.000 1.140 68 L CA 0.295 55.173 54.840 0.063 0.000 0.896 68 L CB 0.100 42.180 42.059 0.036 0.000 1.065 68 L HN 0.493 nan 8.230 nan 0.000 0.447 69 G N 0.190 109.064 108.800 0.123 0.000 2.198 69 G HA2 -0.302 3.650 3.960 -0.013 0.000 0.257 69 G HA3 -0.302 3.650 3.960 -0.013 0.000 0.257 69 G C -0.089 174.936 174.900 0.209 0.000 1.042 69 G CA 0.173 45.364 45.100 0.150 0.000 0.791 69 G HN 0.391 nan 8.290 nan 0.000 0.502 70 C N 0.616 120.055 119.300 0.231 0.000 2.408 70 C HA 0.769 5.221 4.460 -0.013 0.000 0.321 70 C C -0.075 175.049 174.990 0.225 0.000 1.245 70 C CA -0.972 58.216 59.018 0.284 0.000 1.523 70 C CB 1.292 29.255 27.740 0.370 0.000 2.178 70 C HN 0.436 nan 8.230 nan 0.000 0.488 71 E N 3.587 123.865 120.200 0.130 0.000 2.179 71 E HA 0.454 4.796 4.350 -0.013 0.000 0.275 71 E C -0.834 175.689 176.600 -0.129 0.000 0.945 71 E CA -0.301 56.113 56.400 0.023 0.000 0.792 71 E CB 2.096 31.803 29.700 0.012 0.000 1.125 71 E HN 0.564 nan 8.360 nan 0.000 0.397 72 V N 4.196 124.015 119.914 -0.158 0.000 2.427 72 V HA 0.388 4.500 4.120 -0.013 0.000 0.286 72 V C 0.030 175.988 176.094 -0.228 0.000 1.034 72 V CA -0.573 61.570 62.300 -0.261 0.000 0.893 72 V CB 0.951 32.573 31.823 -0.335 0.000 0.982 72 V HN 0.430 nan 8.190 nan 0.000 0.452 73 L N 4.417 125.461 121.223 -0.299 0.000 2.381 73 L HA 0.778 5.110 4.340 -0.013 0.000 0.274 73 L C 0.471 176.926 176.870 -0.692 0.000 0.988 73 L CA -0.389 54.225 54.840 -0.378 0.000 0.824 73 L CB 2.005 43.849 42.059 -0.357 0.000 1.263 73 L HN 0.742 nan 8.230 nan 0.000 0.410 74 G N 1.516 109.830 108.800 -0.809 0.000 2.417 74 G HA2 0.641 4.593 3.960 -0.013 0.000 0.334 74 G HA3 0.641 4.593 3.960 -0.013 0.000 0.334 74 G C -1.516 172.940 174.900 -0.739 0.000 1.150 74 G CA -0.564 43.728 45.100 -1.347 0.000 0.923 74 G HN 0.378 nan 8.290 nan 0.000 0.485 75 V N 0.712 120.193 119.914 -0.722 0.000 2.851 75 V HA 0.844 4.956 4.120 -0.013 0.000 0.307 75 V C -0.454 175.223 176.094 -0.694 0.000 1.129 75 V CA 0.049 61.965 62.300 -0.640 0.000 0.932 75 V CB 1.985 33.233 31.823 -0.959 0.000 1.024 75 V HN 1.506 nan 8.190 nan 0.000 0.426 76 S N 3.880 119.256 115.700 -0.540 0.000 2.685 76 S HA 0.539 5.001 4.470 -0.013 0.000 0.282 76 S C 0.684 175.153 174.600 -0.218 0.000 1.159 76 S CA -0.023 57.849 58.200 -0.545 0.000 0.833 76 S CB 1.246 63.915 63.200 -0.885 0.000 1.151 76 S HN 1.989 nan 8.310 nan 0.000 0.485 77 V N -1.679 118.138 119.914 -0.161 0.000 3.305 77 V HA 0.128 4.240 4.120 -0.013 0.000 0.269 77 V C 0.335 176.354 176.094 -0.125 0.000 1.157 77 V CA 0.650 62.883 62.300 -0.111 0.000 1.157 77 V CB -1.354 30.422 31.823 -0.079 0.000 0.772 77 V HN 0.738 nan 8.190 nan 0.000 0.498 78 D N 2.216 122.534 120.400 -0.137 0.000 2.368 78 D HA 0.213 4.845 4.640 -0.013 0.000 0.240 78 D C 0.719 176.809 176.300 -0.351 0.000 1.169 78 D CA 0.919 54.813 54.000 -0.177 0.000 0.906 78 D CB 1.508 42.248 40.800 -0.101 0.000 1.187 78 D HN 0.620 nan 8.370 nan 0.000 0.435 79 S N 0.282 115.828 115.700 -0.257 0.000 2.624 79 S HA -0.023 4.439 4.470 -0.013 0.000 0.263 79 S C 1.188 175.514 174.600 -0.455 0.000 1.287 79 S CA -0.534 57.515 58.200 -0.253 0.000 0.990 79 S CB 1.361 64.559 63.200 -0.002 0.000 0.950 79 S HN 0.503 nan 8.310 nan 0.000 0.561 80 Q N 0.314 119.825 119.800 -0.482 0.000 2.297 80 Q HA -0.072 4.260 4.340 -0.013 0.000 0.204 80 Q C 1.387 177.172 176.000 -0.358 0.000 0.962 80 Q CA 1.270 56.739 55.803 -0.556 0.000 0.879 80 Q CB -0.697 27.426 28.738 -1.025 0.000 0.947 80 Q HN 0.767 nan 8.270 nan 0.000 0.462 81 F N 2.150 122.030 119.950 -0.116 0.000 2.206 81 F HA -0.024 4.502 4.527 -0.002 0.000 0.298 81 F C 2.447 178.342 175.800 0.158 0.000 1.090 81 F CA 1.545 59.621 58.000 0.127 0.000 1.323 81 F CB -0.602 38.445 39.000 0.077 0.000 1.028 81 F HN 0.018 nan 8.300 nan 0.000 0.492 82 T N -1.522 113.184 114.554 0.254 0.000 2.777 82 T HA -0.161 4.181 4.350 -0.013 0.000 0.266 82 T C 1.718 176.648 174.700 0.384 0.000 1.040 82 T CA 1.509 63.779 62.100 0.284 0.000 1.141 82 T CB -0.359 68.611 68.868 0.170 0.000 0.868 82 T HN 0.199 nan 8.240 nan 0.000 0.444 83 H N 0.787 120.000 119.070 0.239 0.000 2.319 83 H HA 0.002 4.551 4.556 -0.012 0.000 0.299 83 H C 2.203 177.683 175.328 0.254 0.000 1.092 83 H CA 0.960 57.160 56.048 0.252 0.000 1.302 83 H CB -0.890 28.970 29.762 0.163 0.000 1.373 83 H HN 0.161 nan 8.280 nan 0.000 0.497 84 L N 0.758 122.215 121.223 0.391 0.000 2.046 84 L HA -0.070 4.262 4.340 -0.013 0.000 0.208 84 L C 2.421 179.462 176.870 0.286 0.000 1.077 84 L CA 1.820 56.844 54.840 0.307 0.000 0.747 84 L CB -0.946 41.310 42.059 0.329 0.000 0.896 84 L HN 0.217 nan 8.230 nan 0.000 0.432 85 A N -1.608 121.427 122.820 0.359 0.000 1.972 85 A HA -0.254 4.058 4.320 -0.013 0.000 0.219 85 A C 2.110 179.978 177.584 0.473 0.000 1.169 85 A CA 1.600 53.872 52.037 0.393 0.000 0.635 85 A CB -1.246 18.017 19.000 0.438 0.000 0.810 85 A HN 0.711 nan 8.150 nan 0.000 0.446 86 W N 0.405 121.782 121.300 0.128 0.000 2.409 86 W HA -0.003 4.649 4.660 -0.012 0.000 0.299 86 W C 1.803 178.244 176.519 -0.129 0.000 1.203 86 W CA 0.914 58.087 57.345 -0.287 0.000 1.298 86 W CB -0.535 28.558 29.460 -0.611 0.000 1.127 86 W HN 0.301 nan 8.180 nan 0.000 0.528 87 I N 1.011 121.630 120.570 0.081 0.000 2.394 87 I HA -0.322 3.840 4.170 -0.013 0.000 0.251 87 I C 1.636 177.759 176.117 0.010 0.000 1.136 87 I CA 1.196 62.471 61.300 -0.042 0.000 1.425 87 I CB -0.533 37.469 38.000 0.003 0.000 1.079 87 I HN -0.115 nan 8.210 nan 0.000 0.425 88 N N 0.189 118.947 118.700 0.098 0.000 2.521 88 N HA -0.006 4.726 4.740 -0.013 0.000 0.188 88 N C 0.121 175.701 175.510 0.116 0.000 1.146 88 N CA 0.504 53.614 53.050 0.100 0.000 0.893 88 N CB -0.044 38.521 38.487 0.131 0.000 0.975 88 N HN 0.205 nan 8.380 nan 0.000 0.451 89 T N 2.619 117.255 114.554 0.138 0.000 2.799 89 T HA 0.327 4.670 4.350 -0.013 0.000 0.286 89 T C -2.518 172.221 174.700 0.066 0.000 0.973 89 T CA -1.414 60.784 62.100 0.163 0.000 1.035 89 T CB 2.062 71.122 68.868 0.321 0.000 0.932 89 T HN -0.048 nan 8.240 nan 0.000 0.469 90 P HA 0.219 nan 4.420 nan 0.000 0.269 90 P C 0.754 178.057 177.300 0.005 0.000 1.209 90 P CA -0.346 62.766 63.100 0.021 0.000 0.776 90 P CB 0.743 32.463 31.700 0.033 0.000 0.876 91 R N 1.807 122.286 120.500 -0.034 0.000 2.105 91 R HA -0.177 4.156 4.340 -0.013 0.000 0.239 91 R C 1.935 178.236 176.300 0.003 0.000 1.135 91 R CA 1.476 57.547 56.100 -0.048 0.000 0.967 91 R CB -0.327 29.933 30.300 -0.066 0.000 0.861 91 R HN 0.507 nan 8.270 nan 0.000 0.442 92 K N 0.902 121.312 120.400 0.016 0.000 2.211 92 K HA -0.153 4.159 4.320 -0.013 0.000 0.204 92 K C 0.891 177.527 176.600 0.061 0.000 1.047 92 K CA 1.216 57.523 56.287 0.034 0.000 0.935 92 K CB 0.162 32.679 32.500 0.029 0.000 0.728 92 K HN 0.273 nan 8.250 nan 0.000 0.452 93 E N -1.073 119.175 120.200 0.080 0.000 2.419 93 E HA 0.076 4.418 4.350 -0.013 0.000 0.190 93 E C 0.423 177.124 176.600 0.169 0.000 1.040 93 E CA 0.232 56.703 56.400 0.119 0.000 0.900 93 E CB 0.810 30.587 29.700 0.129 0.000 1.054 93 E HN 0.474 nan 8.360 nan 0.000 0.462 94 G N 0.995 109.884 108.800 0.149 0.000 2.157 94 G HA2 -0.238 3.715 3.960 -0.013 0.000 0.239 94 G HA3 -0.238 3.715 3.960 -0.013 0.000 0.239 94 G C 0.532 175.594 174.900 0.269 0.000 0.982 94 G CA -0.246 44.983 45.100 0.216 0.000 0.650 94 G HN 0.485 nan 8.290 nan 0.000 0.527 95 G N -1.067 107.801 108.800 0.113 0.000 2.543 95 G HA2 0.616 4.568 3.960 -0.013 0.000 0.290 95 G HA3 0.616 4.568 3.960 -0.013 0.000 0.290 95 G C 1.068 175.666 174.900 -0.503 0.000 1.310 95 G CA -0.292 44.736 45.100 -0.119 0.000 1.025 95 G HN 0.483 nan 8.290 nan 0.000 0.502 96 L N 0.119 120.904 121.223 -0.730 0.000 2.515 96 L HA 0.285 4.617 4.340 -0.013 0.000 0.223 96 L C 1.714 178.393 176.870 -0.318 0.000 1.079 96 L CA 0.601 55.059 54.840 -0.636 0.000 0.857 96 L CB -0.739 40.845 42.059 -0.790 0.000 1.050 96 L HN 0.944 nan 8.230 nan 0.000 0.476 97 G N 0.872 109.545 108.800 -0.212 0.000 2.749 97 G HA2 -0.234 3.718 3.960 -0.013 0.000 0.242 97 G HA3 -0.234 3.718 3.960 -0.013 0.000 0.242 97 G C -2.559 172.277 174.900 -0.107 0.000 1.364 97 G CA -0.968 44.063 45.100 -0.114 0.000 0.888 97 G HN 0.063 nan 8.290 nan 0.000 0.566 98 P HA 0.391 nan 4.420 nan 0.000 0.264 98 P C -0.226 177.033 177.300 -0.069 0.000 1.183 98 P CA -0.063 63.005 63.100 -0.053 0.000 0.763 98 P CB 0.683 32.363 31.700 -0.034 0.000 0.807 99 L N 3.776 124.962 121.223 -0.062 0.000 2.346 99 L HA 0.454 4.786 4.340 -0.013 0.000 0.274 99 L C 0.764 177.617 176.870 -0.029 0.000 1.007 99 L CA -0.167 54.635 54.840 -0.064 0.000 0.818 99 L CB 1.644 43.648 42.059 -0.092 0.000 1.284 99 L HN 0.135 nan 8.230 nan 0.000 0.424 100 N N 2.739 121.432 118.700 -0.013 0.000 2.235 100 N HA 0.287 5.019 4.740 -0.013 0.000 0.209 100 N C -0.906 174.618 175.510 0.023 0.000 1.122 100 N CA 0.086 53.143 53.050 0.012 0.000 0.845 100 N CB -0.061 38.441 38.487 0.026 0.000 1.004 100 N HN 0.528 nan 8.380 nan 0.000 0.499 101 I N -3.847 116.727 120.570 0.007 0.000 2.894 101 I HA 0.664 4.826 4.170 -0.013 0.000 0.302 101 I C -2.810 173.290 176.117 -0.028 0.000 1.188 101 I CA -2.628 58.672 61.300 0.001 0.000 1.014 101 I CB 2.123 40.127 38.000 0.008 0.000 1.242 101 I HN -0.287 nan 8.210 nan 0.000 0.430 102 P HA 0.263 nan 4.420 nan 0.000 0.268 102 P C -1.106 176.125 177.300 -0.114 0.000 1.205 102 P CA -0.100 62.978 63.100 -0.037 0.000 0.771 102 P CB 0.640 32.338 31.700 -0.002 0.000 0.858 103 L N 4.483 125.643 121.223 -0.105 0.000 2.342 103 L HA 0.351 4.683 4.340 -0.013 0.000 0.276 103 L C -1.129 175.693 176.870 -0.079 0.000 0.997 103 L CA -0.511 54.201 54.840 -0.214 0.000 0.838 103 L CB 0.786 42.648 42.059 -0.329 0.000 1.224 103 L HN 0.147 nan 8.230 nan 0.000 0.416 104 L N 4.163 125.317 121.223 -0.116 0.000 2.350 104 L HA 0.699 5.031 4.340 -0.013 0.000 0.275 104 L C 0.417 177.336 176.870 0.081 0.000 1.099 104 L CA 0.041 54.848 54.840 -0.055 0.000 0.808 104 L CB 1.374 43.284 42.059 -0.247 0.000 1.149 104 L HN 0.695 nan 8.230 nan 0.000 0.442 105 A N 1.204 124.013 122.820 -0.019 0.000 2.301 105 A HA 0.459 4.771 4.320 -0.013 0.000 0.298 105 A C -0.161 177.336 177.584 -0.144 0.000 1.185 105 A CA -0.279 51.677 52.037 -0.135 0.000 0.830 105 A CB 0.155 19.001 19.000 -0.257 0.000 1.112 105 A HN 0.690 nan 8.150 nan 0.000 0.508 106 D N 2.700 123.015 120.400 -0.142 0.000 3.068 106 D HA 0.272 4.904 4.640 -0.013 0.000 0.327 106 D C 0.926 177.176 176.300 -0.084 0.000 1.361 106 D CA -0.158 53.774 54.000 -0.112 0.000 0.877 106 D CB 0.154 40.896 40.800 -0.097 0.000 1.088 106 D HN 0.106 nan 8.370 nan 0.000 0.489 107 V N 0.257 120.118 119.914 -0.089 0.000 2.469 107 V HA -0.216 3.896 4.120 -0.013 0.000 0.251 107 V C 2.580 178.646 176.094 -0.046 0.000 1.064 107 V CA 2.314 64.571 62.300 -0.071 0.000 1.066 107 V CB -0.894 30.888 31.823 -0.068 0.000 0.667 107 V HN 0.618 nan 8.190 nan 0.000 0.461 108 T N -3.214 111.318 114.554 -0.036 0.000 3.085 108 T HA -0.051 4.291 4.350 -0.013 0.000 0.263 108 T C 1.309 175.999 174.700 -0.017 0.000 1.127 108 T CA 0.574 62.661 62.100 -0.022 0.000 1.103 108 T CB -0.121 68.740 68.868 -0.011 0.000 0.921 108 T HN 0.341 nan 8.240 nan 0.000 0.510 109 R N -0.329 120.159 120.500 -0.019 0.000 3.954 109 R HA -0.143 4.189 4.340 -0.013 0.000 0.422 109 R C 1.400 177.705 176.300 0.009 0.000 1.091 109 R CA 1.175 57.270 56.100 -0.009 0.000 1.168 109 R CB -2.212 28.079 30.300 -0.015 0.000 1.752 109 R HN 0.497 nan 8.270 nan 0.000 0.547 110 R N -0.259 120.250 120.500 0.015 0.000 2.115 110 R HA -0.001 4.331 4.340 -0.013 0.000 0.230 110 R C 1.456 177.797 176.300 0.069 0.000 1.111 110 R CA 1.510 57.630 56.100 0.033 0.000 0.976 110 R CB -0.187 30.134 30.300 0.034 0.000 0.870 110 R HN 0.053 nan 8.270 nan 0.000 0.445 111 L N 0.109 121.378 121.223 0.076 0.000 2.027 111 L HA -0.123 4.210 4.340 -0.013 0.000 0.206 111 L C 2.275 179.283 176.870 0.231 0.000 1.074 111 L CA 1.656 56.585 54.840 0.149 0.000 0.745 111 L CB -0.601 41.437 42.059 -0.035 0.000 0.898 111 L HN 0.015 nan 8.230 nan 0.000 0.433 112 S N -0.747 115.044 115.700 0.151 0.000 2.368 112 S HA -0.205 4.257 4.470 -0.013 0.000 0.225 112 S C 1.896 176.444 174.600 -0.088 0.000 1.030 112 S CA 1.337 59.492 58.200 -0.077 0.000 0.999 112 S CB -0.274 62.907 63.200 -0.033 0.000 0.844 112 S HN 0.480 nan 8.310 nan 0.000 0.459 113 E N 0.829 121.019 120.200 -0.018 0.000 2.077 113 E HA -0.153 4.190 4.350 -0.013 0.000 0.193 113 E C 1.586 178.167 176.600 -0.031 0.000 0.989 113 E CA 1.141 57.528 56.400 -0.022 0.000 0.800 113 E CB -0.135 29.560 29.700 -0.008 0.000 0.746 113 E HN 0.334 nan 8.360 nan 0.000 0.452 114 D N -0.236 120.167 120.400 0.004 0.000 2.178 114 D HA -0.144 4.488 4.640 -0.013 0.000 0.201 114 D C 1.064 177.226 176.300 -0.230 0.000 0.980 114 D CA 1.115 55.079 54.000 -0.059 0.000 0.842 114 D CB -0.053 40.763 40.800 0.027 0.000 0.948 114 D HN 0.259 nan 8.370 nan 0.000 0.472 115 Y N -0.352 119.801 120.300 -0.245 0.000 2.466 115 Y HA 0.279 4.821 4.550 -0.013 0.000 0.272 115 Y C 1.654 177.394 175.900 -0.267 0.000 1.169 115 Y CA 0.206 58.048 58.100 -0.430 0.000 1.285 115 Y CB 0.425 38.419 38.460 -0.775 0.000 1.078 115 Y HN -0.023 nan 8.280 nan 0.000 0.523 116 G N 0.727 109.474 108.800 -0.088 0.000 2.225 116 G HA2 -0.295 3.657 3.960 -0.013 0.000 0.267 116 G HA3 -0.295 3.657 3.960 -0.013 0.000 0.267 116 G C 0.660 175.573 174.900 0.021 0.000 1.024 116 G CA 0.758 45.844 45.100 -0.024 0.000 0.784 116 G HN 0.617 nan 8.290 nan 0.000 0.507 117 V N -3.027 116.861 119.914 -0.043 0.000 3.427 117 V HA 0.667 4.779 4.120 -0.013 0.000 0.305 117 V C 0.847 176.978 176.094 0.061 0.000 1.412 117 V CA -0.052 62.267 62.300 0.031 0.000 1.086 117 V CB 0.531 32.299 31.823 -0.091 0.000 0.964 117 V HN 0.466 nan 8.190 nan 0.000 0.439 118 L N 2.381 123.609 121.223 0.008 0.000 2.361 118 L HA 0.361 4.693 4.340 -0.013 0.000 0.278 118 L C 0.609 177.490 176.870 0.019 0.000 1.113 118 L CA 0.148 54.981 54.840 -0.012 0.000 0.849 118 L CB 0.683 42.727 42.059 -0.024 0.000 1.155 118 L HN 0.353 nan 8.230 nan 0.000 0.452 119 K N 3.690 124.022 120.400 -0.113 0.000 2.167 119 K HA 0.069 4.381 4.320 -0.013 0.000 0.275 119 K C 0.821 177.378 176.600 -0.070 0.000 1.103 119 K CA 0.140 56.328 56.287 -0.165 0.000 0.963 119 K CB 0.309 32.456 32.500 -0.588 0.000 1.243 119 K HN 0.867 nan 8.250 nan 0.000 0.407 120 T N 2.017 116.570 114.554 -0.001 0.000 2.685 120 T HA -0.228 4.115 4.350 -0.013 0.000 0.268 120 T C 1.187 175.880 174.700 -0.012 0.000 1.034 120 T CA 2.020 64.118 62.100 -0.003 0.000 1.149 120 T CB -0.280 68.597 68.868 0.016 0.000 0.860 120 T HN 0.785 nan 8.240 nan 0.000 0.449 121 D N 1.128 121.524 120.400 -0.007 0.000 2.348 121 D HA -0.089 4.543 4.640 -0.013 0.000 0.216 121 D C 1.507 177.793 176.300 -0.022 0.000 0.970 121 D CA 0.816 54.812 54.000 -0.008 0.000 0.889 121 D CB -0.292 40.511 40.800 0.005 0.000 0.912 121 D HN 0.498 nan 8.370 nan 0.000 0.524 122 E N -1.022 119.152 120.200 -0.044 0.000 2.514 122 E HA 0.258 4.600 4.350 -0.013 0.000 0.215 122 E C 1.022 177.589 176.600 -0.054 0.000 0.946 122 E CA 0.280 56.651 56.400 -0.050 0.000 1.038 122 E CB 0.772 30.431 29.700 -0.067 0.000 1.069 122 E HN 0.324 nan 8.360 nan 0.000 0.503 123 G N 2.627 111.393 108.800 -0.058 0.000 2.147 123 G HA2 -0.267 3.685 3.960 -0.013 0.000 0.244 123 G HA3 -0.267 3.685 3.960 -0.013 0.000 0.244 123 G C 0.238 175.100 174.900 -0.064 0.000 1.005 123 G CA 0.805 45.874 45.100 -0.052 0.000 0.713 123 G HN 0.369 nan 8.290 nan 0.000 0.515 124 I N -3.030 117.485 120.570 -0.092 0.000 2.892 124 I HA 0.915 5.077 4.170 -0.013 0.000 0.306 124 I C 0.267 176.310 176.117 -0.124 0.000 1.078 124 I CA -1.251 59.990 61.300 -0.098 0.000 1.032 124 I CB 2.137 40.081 38.000 -0.094 0.000 1.229 124 I HN 0.386 nan 8.210 nan 0.000 0.435 125 A N 3.051 125.826 122.820 -0.075 0.000 2.316 125 A HA 0.565 4.877 4.320 -0.013 0.000 0.284 125 A C -0.876 176.693 177.584 -0.024 0.000 1.115 125 A CA -0.173 51.844 52.037 -0.033 0.000 0.812 125 A CB 0.196 19.247 19.000 0.085 0.000 1.064 125 A HN 0.628 nan 8.150 nan 0.000 0.489 126 Y N 0.309 120.640 120.300 0.052 0.000 2.260 126 Y HA 0.238 4.781 4.550 -0.012 0.000 0.339 126 Y C 1.358 177.341 175.900 0.138 0.000 1.317 126 Y CA 0.300 58.450 58.100 0.082 0.000 1.514 126 Y CB 0.606 39.097 38.460 0.052 0.000 1.382 126 Y HN 0.584 nan 8.280 nan 0.000 0.581 127 R N 1.276 121.998 120.500 0.369 0.000 3.710 127 R HA 0.220 4.552 4.340 -0.013 0.000 0.201 127 R C -0.157 176.282 176.300 0.232 0.000 1.641 127 R CA -0.157 56.128 56.100 0.308 0.000 1.390 127 R CB -0.726 29.730 30.300 0.259 0.000 1.341 127 R HN 0.682 nan 8.270 nan 0.000 0.728 128 G N 1.697 110.655 108.800 0.263 0.000 2.343 128 G HA2 0.452 4.404 3.960 -0.013 0.000 0.319 128 G HA3 0.452 4.404 3.960 -0.013 0.000 0.319 128 G C -1.009 173.936 174.900 0.075 0.000 1.126 128 G CA -0.546 44.599 45.100 0.076 0.000 0.889 128 G HN 0.353 nan 8.290 nan 0.000 0.457 129 L N 1.909 122.992 121.223 -0.234 0.000 2.365 129 L HA 0.860 5.192 4.340 -0.013 0.000 0.273 129 L C -1.512 175.085 176.870 -0.455 0.000 1.000 129 L CA -0.984 53.799 54.840 -0.095 0.000 0.819 129 L CB 1.580 43.665 42.059 0.043 0.000 1.284 129 L HN 0.404 nan 8.230 nan 0.000 0.418 130 F N 4.886 124.935 119.950 0.166 0.000 2.547 130 F HA 0.533 5.052 4.527 -0.013 0.000 0.316 130 F C -0.259 175.607 175.800 0.110 0.000 1.121 130 F CA -0.458 57.640 58.000 0.163 0.000 0.911 130 F CB 1.962 41.111 39.000 0.248 0.000 1.179 130 F HN 0.190 nan 8.300 nan 0.000 0.443 131 I N 4.851 125.556 120.570 0.225 0.000 2.339 131 I HA 0.436 4.598 4.170 -0.013 0.000 0.290 131 I C -0.740 175.414 176.117 0.061 0.000 0.994 131 I CA -0.429 60.969 61.300 0.164 0.000 1.191 131 I CB 1.307 39.418 38.000 0.184 0.000 1.343 131 I HN 0.433 nan 8.210 nan 0.000 0.458 132 I N 5.796 126.373 120.570 0.012 0.000 2.406 132 I HA 0.228 4.390 4.170 -0.013 0.000 0.290 132 I C -0.238 175.605 176.117 -0.458 0.000 0.999 132 I CA -0.728 60.495 61.300 -0.130 0.000 1.124 132 I CB 1.642 39.628 38.000 -0.023 0.000 1.289 132 I HN 0.566 nan 8.210 nan 0.000 0.441 133 D N 4.308 124.305 120.400 -0.671 0.000 2.440 133 D HA 0.132 4.764 4.640 -0.013 0.000 0.269 133 D C 1.417 177.363 176.300 -0.591 0.000 1.249 133 D CA -0.467 52.744 54.000 -1.315 0.000 1.055 133 D CB 0.407 40.708 40.800 -0.832 0.000 1.104 133 D HN 0.560 nan 8.370 nan 0.000 0.561 134 G N -1.279 107.298 108.800 -0.372 0.000 2.559 134 G HA2 -0.222 3.730 3.960 -0.013 0.000 0.216 134 G HA3 -0.222 3.730 3.960 -0.013 0.000 0.216 134 G C 1.046 175.909 174.900 -0.063 0.000 1.126 134 G CA 0.254 45.308 45.100 -0.076 0.000 0.778 134 G HN 0.460 nan 8.290 nan 0.000 0.543 135 K N -0.296 120.048 120.400 -0.094 0.000 2.404 135 K HA 0.260 4.572 4.320 -0.013 0.000 0.194 135 K C 1.531 178.089 176.600 -0.070 0.000 1.023 135 K CA 0.352 56.602 56.287 -0.062 0.000 1.094 135 K CB 0.465 32.936 32.500 -0.049 0.000 0.841 135 K HN 0.254 nan 8.250 nan 0.000 0.523 136 G N 1.341 110.083 108.800 -0.096 0.000 2.143 136 G HA2 -0.222 3.731 3.960 -0.013 0.000 0.249 136 G HA3 -0.222 3.731 3.960 -0.013 0.000 0.249 136 G C 0.016 174.868 174.900 -0.080 0.000 0.981 136 G CA -0.126 44.928 45.100 -0.077 0.000 0.665 136 G HN 0.124 nan 8.290 nan 0.000 0.528 137 V N 1.247 121.095 119.914 -0.110 0.000 2.439 137 V HA 0.605 4.717 4.120 -0.013 0.000 0.282 137 V C 0.793 176.821 176.094 -0.111 0.000 1.039 137 V CA -0.769 61.474 62.300 -0.094 0.000 0.913 137 V CB 1.620 33.393 31.823 -0.083 0.000 0.983 137 V HN 0.471 nan 8.190 nan 0.000 0.460 138 L N 6.810 127.994 121.223 -0.064 0.000 2.410 138 L HA 0.317 4.650 4.340 -0.013 0.000 0.273 138 L C 1.139 177.949 176.870 -0.101 0.000 1.144 138 L CA 0.772 55.592 54.840 -0.033 0.000 0.863 138 L CB 0.325 42.402 42.059 0.030 0.000 1.140 138 L HN 0.540 nan 8.230 nan 0.000 0.463 139 R N 2.166 122.545 120.500 -0.202 0.000 2.287 139 R HA 0.310 4.642 4.340 -0.013 0.000 0.197 139 R C -0.140 175.952 176.300 -0.347 0.000 0.900 139 R CA 0.179 56.007 56.100 -0.455 0.000 1.052 139 R CB 0.024 29.672 30.300 -1.088 0.000 1.117 139 R HN 0.633 nan 8.270 nan 0.000 0.568 140 Q N 0.473 120.195 119.800 -0.130 0.000 2.345 140 Q HA 0.477 4.809 4.340 -0.013 0.000 0.275 140 Q C -1.475 174.575 176.000 0.083 0.000 1.063 140 Q CA -0.513 55.314 55.803 0.040 0.000 0.819 140 Q CB 2.640 31.456 28.738 0.130 0.000 1.356 140 Q HN 0.062 nan 8.270 nan 0.000 0.418 141 I N 1.940 122.540 120.570 0.051 0.000 2.418 141 I HA 0.378 4.541 4.170 -0.013 0.000 0.287 141 I C -0.575 175.468 176.117 -0.122 0.000 1.008 141 I CA -0.429 60.824 61.300 -0.078 0.000 1.104 141 I CB 2.378 40.406 38.000 0.045 0.000 1.264 141 I HN 0.371 nan 8.210 nan 0.000 0.438 142 T N 5.723 120.134 114.554 -0.239 0.000 2.847 142 T HA 0.534 4.876 4.350 -0.013 0.000 0.291 142 T C -0.574 174.041 174.700 -0.143 0.000 0.998 142 T CA -0.449 61.582 62.100 -0.114 0.000 0.967 142 T CB 1.597 70.445 68.868 -0.034 0.000 0.954 142 T HN 0.171 nan 8.240 nan 0.000 0.441 143 V N 4.268 124.132 119.914 -0.082 0.000 2.577 143 V HA 0.557 4.669 4.120 -0.013 0.000 0.303 143 V C -0.617 175.463 176.094 -0.024 0.000 1.042 143 V CA -1.083 61.184 62.300 -0.054 0.000 0.872 143 V CB 2.015 33.794 31.823 -0.074 0.000 0.998 143 V HN 0.708 nan 8.190 nan 0.000 0.423 144 N N 2.079 120.801 118.700 0.036 0.000 2.370 144 N HA 0.416 5.148 4.740 -0.013 0.000 0.303 144 N C -0.571 174.993 175.510 0.090 0.000 1.103 144 N CA -0.615 52.466 53.050 0.052 0.000 0.848 144 N CB 1.507 40.047 38.487 0.088 0.000 1.235 144 N HN 0.757 nan 8.380 nan 0.000 0.496 145 D N 0.420 120.856 120.400 0.061 0.000 2.361 145 D HA 0.064 4.696 4.640 -0.013 0.000 0.239 145 D C 1.433 177.875 176.300 0.236 0.000 1.200 145 D CA -0.072 54.027 54.000 0.165 0.000 0.915 145 D CB 0.816 41.676 40.800 0.100 0.000 1.170 145 D HN 0.365 nan 8.370 nan 0.000 0.444 146 L N 1.556 122.952 121.223 0.287 0.000 2.079 146 L HA -0.114 4.218 4.340 -0.013 0.000 0.210 146 L C -0.593 176.379 176.870 0.170 0.000 1.081 146 L CA 0.908 55.877 54.840 0.215 0.000 0.752 146 L CB -1.561 40.600 42.059 0.169 0.000 0.896 146 L HN 0.447 nan 8.230 nan 0.000 0.433 147 P HA 0.010 nan 4.420 nan 0.000 0.237 147 P C -0.004 177.358 177.300 0.103 0.000 1.178 147 P CA 0.791 63.961 63.100 0.116 0.000 0.766 147 P CB 0.236 31.988 31.700 0.087 0.000 0.876 148 V N 0.042 120.018 119.914 0.104 0.000 2.444 148 V HA 0.555 4.667 4.120 -0.013 0.000 0.294 148 V C 0.854 177.000 176.094 0.086 0.000 1.022 148 V CA -0.951 61.398 62.300 0.081 0.000 0.850 148 V CB 1.421 33.282 31.823 0.063 0.000 0.992 148 V HN 0.020 nan 8.190 nan 0.000 0.426 149 G N 4.113 112.956 108.800 0.070 0.000 2.594 149 G HA2 0.375 4.327 3.960 -0.013 0.000 0.243 149 G HA3 0.375 4.327 3.960 -0.013 0.000 0.243 149 G C 0.031 174.955 174.900 0.040 0.000 1.229 149 G CA -0.309 44.826 45.100 0.059 0.000 0.843 149 G HN 0.678 nan 8.290 nan 0.000 0.578 150 R N -0.660 119.863 120.500 0.037 0.000 2.517 150 R HA 0.505 4.837 4.340 -0.013 0.000 0.250 150 R C 0.201 176.476 176.300 -0.040 0.000 1.213 150 R CA -0.383 55.733 56.100 0.027 0.000 1.146 150 R CB 0.722 31.072 30.300 0.082 0.000 1.279 150 R HN 0.477 nan 8.270 nan 0.000 0.597 151 S N -0.402 115.277 115.700 -0.035 0.000 2.456 151 S HA 0.178 4.640 4.470 -0.013 0.000 0.316 151 S C 0.846 175.371 174.600 -0.125 0.000 1.089 151 S CA -0.818 57.334 58.200 -0.081 0.000 1.101 151 S CB 1.396 64.579 63.200 -0.028 0.000 0.995 151 S HN 0.378 nan 8.310 nan 0.000 0.468 152 V N 4.767 124.505 119.914 -0.294 0.000 2.548 152 V HA -0.079 4.033 4.120 -0.013 0.000 0.249 152 V C 1.776 177.856 176.094 -0.023 0.000 1.055 152 V CA 1.980 64.081 62.300 -0.331 0.000 1.065 152 V CB -0.790 30.682 31.823 -0.585 0.000 0.681 152 V HN 0.789 nan 8.190 nan 0.000 0.462 153 D N 0.047 120.409 120.400 -0.062 0.000 2.123 153 D HA -0.212 4.420 4.640 -0.013 0.000 0.196 153 D C 2.172 178.480 176.300 0.013 0.000 0.992 153 D CA 1.437 55.414 54.000 -0.038 0.000 0.833 153 D CB -0.084 40.682 40.800 -0.056 0.000 0.954 153 D HN 0.487 nan 8.370 nan 0.000 0.455 154 E N 0.511 120.734 120.200 0.037 0.000 2.107 154 E HA -0.033 4.309 4.350 -0.013 0.000 0.191 154 E C 1.850 178.541 176.600 0.152 0.000 0.982 154 E CA 1.121 57.567 56.400 0.076 0.000 0.809 154 E CB -0.272 29.466 29.700 0.063 0.000 0.756 154 E HN 0.194 nan 8.360 nan 0.000 0.459 155 A N 0.569 123.522 122.820 0.221 0.000 1.902 155 A HA -0.131 4.181 4.320 -0.013 0.000 0.217 155 A C 2.183 180.014 177.584 0.410 0.000 1.181 155 A CA 1.517 53.772 52.037 0.364 0.000 0.623 155 A CB -0.800 18.515 19.000 0.526 0.000 0.818 155 A HN 0.396 nan 8.150 nan 0.000 0.443 156 L N -0.237 121.160 121.223 0.290 0.000 2.056 156 L HA -0.093 4.240 4.340 -0.013 0.000 0.207 156 L C 2.451 179.349 176.870 0.047 0.000 1.078 156 L CA 2.301 57.128 54.840 -0.022 0.000 0.749 156 L CB -0.570 41.267 42.059 -0.370 0.000 0.901 156 L HN 0.463 nan 8.230 nan 0.000 0.433 157 R N -0.701 119.844 120.500 0.075 0.000 2.091 157 R HA -0.167 4.165 4.340 -0.013 0.000 0.238 157 R C 2.264 178.680 176.300 0.193 0.000 1.136 157 R CA 1.995 58.162 56.100 0.112 0.000 0.959 157 R CB -0.370 29.979 30.300 0.082 0.000 0.856 157 R HN 0.443 nan 8.270 nan 0.000 0.437 158 L N -0.082 121.264 121.223 0.205 0.000 2.093 158 L HA -0.130 4.202 4.340 -0.013 0.000 0.208 158 L C 2.408 179.480 176.870 0.337 0.000 1.085 158 L CA 0.667 55.657 54.840 0.251 0.000 0.755 158 L CB -0.255 42.005 42.059 0.335 0.000 0.904 158 L HN 0.062 nan 8.230 nan 0.000 0.435 159 V N -0.388 119.707 119.914 0.303 0.000 2.343 159 V HA -0.308 3.804 4.120 -0.013 0.000 0.247 159 V C 2.460 178.586 176.094 0.054 0.000 1.051 159 V CA 1.719 64.147 62.300 0.213 0.000 1.036 159 V CB -0.485 31.485 31.823 0.245 0.000 0.654 159 V HN 0.493 nan 8.190 nan 0.000 0.451 160 Q N -0.278 119.589 119.800 0.112 0.000 2.084 160 Q HA -0.175 4.157 4.340 -0.013 0.000 0.202 160 Q C 2.414 178.495 176.000 0.136 0.000 0.978 160 Q CA 1.828 57.731 55.803 0.166 0.000 0.844 160 Q CB -0.426 28.478 28.738 0.277 0.000 0.898 160 Q HN 0.680 nan 8.270 nan 0.000 0.426 161 A N 0.279 123.133 122.820 0.057 0.000 1.877 161 A HA -0.164 4.148 4.320 -0.013 0.000 0.216 161 A C 1.764 179.128 177.584 -0.367 0.000 1.186 161 A CA 1.195 52.960 52.037 -0.453 0.000 0.620 161 A CB -0.731 18.030 19.000 -0.399 0.000 0.822 161 A HN 0.309 nan 8.150 nan 0.000 0.443 162 F N 0.227 120.150 119.950 -0.045 0.000 2.186 162 F HA -0.150 4.370 4.527 -0.013 0.000 0.299 162 F C 2.747 178.560 175.800 0.021 0.000 1.090 162 F CA 1.700 59.725 58.000 0.043 0.000 1.307 162 F CB -0.437 38.701 39.000 0.230 0.000 1.019 162 F HN 0.293 nan 8.300 nan 0.000 0.489 163 Q N -1.263 118.550 119.800 0.022 0.000 2.084 163 Q HA -0.257 4.075 4.340 -0.013 0.000 0.202 163 Q C 2.077 178.117 176.000 0.068 0.000 0.978 163 Q CA 1.858 57.647 55.803 -0.024 0.000 0.844 163 Q CB -0.562 28.090 28.738 -0.143 0.000 0.898 163 Q HN 0.502 nan 8.270 nan 0.000 0.426 164 Y N 1.472 121.730 120.300 -0.069 0.000 2.145 164 Y HA -0.255 4.287 4.550 -0.013 0.000 0.286 164 Y C 2.702 178.611 175.900 0.015 0.000 1.145 164 Y CA 2.017 60.099 58.100 -0.031 0.000 1.148 164 Y CB -0.297 37.958 38.460 -0.341 0.000 0.981 164 Y HN 0.231 nan 8.280 nan 0.000 0.507 165 T N -3.038 111.542 114.554 0.044 0.000 2.904 165 T HA -0.136 4.206 4.350 -0.013 0.000 0.267 165 T C 1.544 176.265 174.700 0.035 0.000 1.059 165 T CA 1.401 63.510 62.100 0.016 0.000 1.137 165 T CB -0.410 68.425 68.868 -0.054 0.000 0.879 165 T HN 0.224 nan 8.240 nan 0.000 0.467 166 D N 1.581 122.026 120.400 0.075 0.000 2.117 166 D HA -0.035 4.597 4.640 -0.013 0.000 0.197 166 D C 2.217 178.504 176.300 -0.022 0.000 0.987 166 D CA 1.148 55.193 54.000 0.075 0.000 0.829 166 D CB -0.162 40.729 40.800 0.151 0.000 0.961 166 D HN 0.632 nan 8.370 nan 0.000 0.460 167 E N -1.184 118.956 120.200 -0.100 0.000 2.170 167 E HA -0.010 4.332 4.350 -0.013 0.000 0.191 167 E C 0.134 176.421 176.600 -0.522 0.000 0.981 167 E CA 0.462 56.680 56.400 -0.303 0.000 0.830 167 E CB 0.296 29.760 29.700 -0.394 0.000 0.775 167 E HN 0.387 nan 8.360 nan 0.000 0.470 168 H N -2.157 116.749 119.070 -0.273 0.000 2.737 168 H HA 0.389 4.937 4.556 -0.013 0.000 0.358 168 H C 0.647 175.903 175.328 -0.120 0.000 1.187 168 H CA -0.400 55.505 56.048 -0.238 0.000 1.221 168 H CB 1.446 30.967 29.762 -0.402 0.000 1.799 168 H HN 0.029 nan 8.280 nan 0.000 0.568 169 G N 0.108 108.939 108.800 0.052 0.000 3.379 169 G HA2 0.073 4.025 3.960 -0.013 0.000 0.253 169 G HA3 0.073 4.025 3.960 -0.013 0.000 0.253 169 G C -0.283 174.634 174.900 0.028 0.000 1.262 169 G CA -0.171 44.943 45.100 0.025 0.000 0.959 169 G HN 0.511 nan 8.290 nan 0.000 0.524 170 E N -0.449 119.779 120.200 0.046 0.000 2.320 170 E HA 0.536 4.878 4.350 -0.013 0.000 0.264 170 E C -0.713 175.866 176.600 -0.035 0.000 0.923 170 E CA -0.962 55.448 56.400 0.017 0.000 0.796 170 E CB 2.516 32.254 29.700 0.064 0.000 1.262 170 E HN 0.056 nan 8.360 nan 0.000 0.428 171 V N -2.336 117.512 119.914 -0.109 0.000 2.881 171 V HA 0.527 4.639 4.120 -0.013 0.000 0.316 171 V C -0.446 175.474 176.094 -0.290 0.000 1.070 171 V CA -0.909 61.284 62.300 -0.179 0.000 0.976 171 V CB 1.489 33.224 31.823 -0.146 0.000 1.038 171 V HN 0.769 nan 8.190 nan 0.000 0.446 172 C N 4.289 123.363 119.300 -0.377 0.000 2.239 172 C HA 0.629 5.081 4.460 -0.013 0.000 0.325 172 C C -1.665 173.174 174.990 -0.252 0.000 1.231 172 C CA -0.586 58.151 59.018 -0.467 0.000 1.652 172 C CB -0.138 27.162 27.740 -0.732 0.000 2.284 172 C HN 0.866 nan 8.230 nan 0.000 0.499 173 P HA 0.199 nan 4.420 nan 0.000 0.271 173 P C -0.156 177.128 177.300 -0.027 0.000 1.238 173 P CA -0.015 62.999 63.100 -0.145 0.000 0.794 173 P CB 0.451 32.046 31.700 -0.175 0.000 0.959 174 A N 1.069 123.879 122.820 -0.016 0.000 2.565 174 A HA 0.373 4.685 4.320 -0.013 0.000 0.237 174 A C 1.527 179.136 177.584 0.041 0.000 1.053 174 A CA 0.664 52.711 52.037 0.016 0.000 0.755 174 A CB -1.487 17.526 19.000 0.022 0.000 0.980 174 A HN 0.933 nan 8.150 nan 0.000 0.506 175 G N 0.812 109.641 108.800 0.048 0.000 2.166 175 G HA2 -0.314 3.638 3.960 -0.013 0.000 0.260 175 G HA3 -0.314 3.638 3.960 -0.013 0.000 0.260 175 G C 0.284 175.215 174.900 0.053 0.000 0.986 175 G CA 0.589 45.712 45.100 0.039 0.000 0.683 175 G HN 1.697 nan 8.290 nan 0.000 0.527 176 W N 1.320 122.556 121.300 -0.107 0.000 2.377 176 W HA 0.445 5.097 4.660 -0.013 0.000 0.341 176 W C 0.542 176.983 176.519 -0.131 0.000 1.240 176 W CA 0.854 58.115 57.345 -0.140 0.000 1.311 176 W CB 0.406 29.748 29.460 -0.196 0.000 1.175 176 W HN 0.226 nan 8.180 nan 0.000 0.571 177 K N 5.855 125.626 120.400 -1.048 0.000 2.512 177 K HA 0.364 4.677 4.320 -0.013 0.000 0.263 177 K C -2.521 172.930 176.600 -1.915 0.000 0.966 177 K CA -2.116 53.460 56.287 -1.184 0.000 0.851 177 K CB 1.792 33.964 32.500 -0.546 0.000 1.395 177 K HN 0.073 nan 8.250 nan 0.000 0.440 178 P HA -0.059 nan 4.420 nan 0.000 0.261 178 P C 0.440 177.378 177.300 -0.604 0.000 1.183 178 P CA 1.251 63.838 63.100 -0.855 0.000 0.761 178 P CB 0.365 31.881 31.700 -0.307 0.000 0.785 179 G N 1.695 110.228 108.800 -0.446 0.000 2.213 179 G HA2 -0.214 3.738 3.960 -0.013 0.000 0.226 179 G HA3 -0.214 3.738 3.960 -0.013 0.000 0.226 179 G C 0.426 175.159 174.900 -0.279 0.000 0.992 179 G CA -0.093 44.845 45.100 -0.270 0.000 0.632 179 G HN 0.563 nan 8.290 nan 0.000 0.511 180 S N 1.294 116.702 115.700 -0.487 0.000 2.603 180 S HA 0.500 4.962 4.470 -0.013 0.000 0.268 180 S C 0.022 174.597 174.600 -0.040 0.000 1.317 180 S CA -0.509 57.514 58.200 -0.295 0.000 1.012 180 S CB 0.972 63.900 63.200 -0.454 0.000 0.926 180 S HN 0.338 nan 8.310 nan 0.000 0.539 181 D N 2.087 122.546 120.400 0.097 0.000 2.399 181 D HA 0.306 4.938 4.640 -0.013 0.000 0.241 181 D C 0.674 177.096 176.300 0.203 0.000 1.133 181 D CA 0.293 54.410 54.000 0.196 0.000 0.890 181 D CB 0.628 41.642 40.800 0.357 0.000 1.201 181 D HN 0.597 nan 8.370 nan 0.000 0.432 182 T N -1.811 112.817 114.554 0.123 0.000 2.905 182 T HA 0.785 5.127 4.350 -0.013 0.000 0.283 182 T C 0.206 174.838 174.700 -0.113 0.000 1.031 182 T CA -0.895 61.183 62.100 -0.036 0.000 1.002 182 T CB 0.900 69.730 68.868 -0.064 0.000 1.200 182 T HN 0.252 nan 8.240 nan 0.000 0.560 183 I N 0.422 120.845 120.570 -0.245 0.000 2.545 183 I HA 0.413 4.575 4.170 -0.013 0.000 0.292 183 I C -0.406 175.625 176.117 -0.143 0.000 1.040 183 I CA -1.221 59.907 61.300 -0.287 0.000 1.068 183 I CB 2.341 40.012 38.000 -0.549 0.000 1.251 183 I HN 0.529 nan 8.210 nan 0.000 0.424 184 K N 6.392 126.743 120.400 -0.082 0.000 2.276 184 K HA 0.276 4.588 4.320 -0.013 0.000 0.285 184 K C -2.198 174.381 176.600 -0.035 0.000 1.062 184 K CA -1.342 54.926 56.287 -0.032 0.000 0.918 184 K CB 0.678 33.179 32.500 0.002 0.000 1.055 184 K HN 0.304 nan 8.250 nan 0.000 0.477 185 P HA 0.008 nan 4.420 nan 0.000 0.226 185 P C -1.633 175.676 177.300 0.015 0.000 1.783 185 P CA -0.271 62.822 63.100 -0.012 0.000 0.980 185 P CB -0.447 31.243 31.700 -0.018 0.000 1.967 186 N N -2.052 116.667 118.700 0.030 0.000 2.331 186 N HA 0.156 4.888 4.740 -0.013 0.000 0.280 186 N C 0.569 176.119 175.510 0.067 0.000 1.155 186 N CA -1.013 52.062 53.050 0.042 0.000 0.822 186 N CB 0.753 39.260 38.487 0.033 0.000 1.619 186 N HN -0.342 nan 8.380 nan 0.000 0.476 187 V N 0.300 120.256 119.914 0.069 0.000 2.278 187 V HA -0.299 3.813 4.120 -0.013 0.000 0.251 187 V C 1.186 177.340 176.094 0.099 0.000 1.062 187 V CA 2.246 64.599 62.300 0.088 0.000 1.038 187 V CB -0.579 31.281 31.823 0.062 0.000 0.646 187 V HN 0.756 nan 8.190 nan 0.000 0.447 188 D N -0.286 120.158 120.400 0.074 0.000 2.123 188 D HA -0.106 4.526 4.640 -0.013 0.000 0.200 188 D C 1.860 178.206 176.300 0.078 0.000 0.976 188 D CA 1.262 55.305 54.000 0.072 0.000 0.831 188 D CB -0.376 40.455 40.800 0.051 0.000 0.974 188 D HN 0.440 nan 8.370 nan 0.000 0.469 189 D N 0.283 120.721 120.400 0.064 0.000 2.312 189 D HA -0.077 4.555 4.640 -0.013 0.000 0.211 189 D C 2.022 178.355 176.300 0.055 0.000 0.964 189 D CA 0.520 54.553 54.000 0.054 0.000 0.877 189 D CB -0.156 40.666 40.800 0.037 0.000 0.924 189 D HN 0.171 nan 8.370 nan 0.000 0.515 190 S N 0.424 116.169 115.700 0.075 0.000 2.481 190 S HA -0.072 4.390 4.470 -0.013 0.000 0.231 190 S C 1.690 176.356 174.600 0.110 0.000 0.996 190 S CA 0.385 58.608 58.200 0.038 0.000 0.942 190 S CB 0.021 63.301 63.200 0.134 0.000 0.768 190 S HN -0.005 nan 8.310 nan 0.000 0.520 191 K N 1.627 122.158 120.400 0.218 0.000 2.209 191 K HA -0.027 4.285 4.320 -0.013 0.000 0.204 191 K C 2.014 178.712 176.600 0.162 0.000 1.048 191 K CA 1.262 57.706 56.287 0.261 0.000 0.940 191 K CB -0.466 32.142 32.500 0.181 0.000 0.729 191 K HN 0.715 nan 8.250 nan 0.000 0.451 192 E N 0.065 120.324 120.200 0.099 0.000 2.058 192 E HA -0.237 4.105 4.350 -0.013 0.000 0.194 192 E C 1.986 178.628 176.600 0.070 0.000 0.997 192 E CA 1.187 57.630 56.400 0.071 0.000 0.801 192 E CB -0.182 29.555 29.700 0.062 0.000 0.746 192 E HN 0.348 nan 8.360 nan 0.000 0.450 193 Y N -0.087 120.160 120.300 -0.089 0.000 2.133 193 Y HA -0.216 4.326 4.550 -0.013 0.000 0.287 193 Y C 1.819 177.704 175.900 -0.026 0.000 1.134 193 Y CA 1.877 59.907 58.100 -0.117 0.000 1.133 193 Y CB -0.461 37.774 38.460 -0.376 0.000 0.987 193 Y HN 0.030 nan 8.280 nan 0.000 0.502 194 F N 0.702 120.784 119.950 0.221 0.000 2.202 194 F HA -0.214 4.305 4.527 -0.013 0.000 0.301 194 F C 2.903 178.703 175.800 0.001 0.000 1.082 194 F CA 1.432 59.494 58.000 0.104 0.000 1.313 194 F CB -1.375 37.717 39.000 0.153 0.000 1.024 194 F HN 0.240 nan 8.300 nan 0.000 0.495 195 S N 0.025 115.819 115.700 0.157 0.000 2.399 195 S HA -0.184 4.278 4.470 -0.013 0.000 0.231 195 S C 1.756 176.342 174.600 -0.023 0.000 1.022 195 S CA 1.067 59.306 58.200 0.066 0.000 0.983 195 S CB -0.489 62.742 63.200 0.052 0.000 0.803 195 S HN 0.456 nan 8.310 nan 0.000 0.480 196 K N -0.228 120.110 120.400 -0.104 0.000 2.361 196 K HA 0.159 4.471 4.320 -0.013 0.000 0.196 196 K C 1.568 177.904 176.600 -0.440 0.000 1.039 196 K CA 0.629 56.762 56.287 -0.258 0.000 1.001 196 K CB -0.071 32.221 32.500 -0.347 0.000 0.795 196 K HN 0.550 nan 8.250 nan 0.000 0.495 197 H N -0.164 118.746 119.070 -0.266 0.000 2.648 197 H HA 0.209 4.757 4.556 -0.013 0.000 0.265 197 H C 0.258 175.537 175.328 -0.082 0.000 0.961 197 H CA 0.196 56.106 56.048 -0.230 0.000 1.185 197 H CB 0.669 30.164 29.762 -0.446 0.000 1.449 197 H HN 0.140 nan 8.280 nan 0.000 0.523 198 N N 0.000 118.718 118.700 0.031 0.000 1.763 198 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 198 N CA 0.000 53.075 53.050 0.042 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