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 3nzr_1_C DATA FIRST_RESID 2 DATA SEQUENCE SLKANFYKNR VCLNVLAGSV DNAADIYDAA EGHVLVGVLS KNYPDVDTAV DATA SEQUENCE EDXKKYSEVT NNAVSVGLGA GDPNQSXXVS LISQHVQPQH INQVFTGVAT DATA SEQUENCE SRALAGQDKS IVNGLISPTG TVGXVKISTG PLSSRSEDAI VPVETAIAXL DATA SEQUENCE KDXGGSSVKY FPXGGLETRE EFACVAKACA DKDFWLEPTG GIDLENYEEI DATA SEQUENCE XQIALDAGVS KIIPHIYSSI IDKATGNTRP EDVKTLLDXT KKLLL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.633 174.600 0.054 0.000 1.055 2 S CA 0.000 58.227 58.200 0.045 0.000 1.107 2 S CB 0.000 63.233 63.200 0.054 0.000 0.593 3 L N 3.264 124.524 121.223 0.062 0.000 2.592 3 L HA 0.359 4.699 4.340 0.000 0.000 0.227 3 L C 0.559 177.492 176.870 0.105 0.000 1.127 3 L CA 0.326 55.210 54.840 0.073 0.000 0.884 3 L CB 0.002 42.097 42.059 0.061 0.000 1.065 3 L HN 0.423 nan 8.230 nan 0.000 0.457 4 K N 1.228 121.696 120.400 0.113 0.000 2.293 4 K HA 0.512 4.833 4.320 0.000 0.000 0.267 4 K C 0.069 176.763 176.600 0.156 0.000 1.010 4 K CA -0.438 55.942 56.287 0.155 0.000 0.875 4 K CB 1.919 34.510 32.500 0.151 0.000 1.106 4 K HN -0.003 nan 8.250 nan 0.000 0.450 5 A N 2.830 125.757 122.820 0.177 0.000 2.520 5 A HA -0.039 4.281 4.320 0.000 0.000 0.235 5 A C 0.213 177.837 177.584 0.068 0.000 1.065 5 A CA 0.002 52.076 52.037 0.062 0.000 0.764 5 A CB 0.040 18.998 19.000 -0.070 0.000 1.002 5 A HN 0.733 nan 8.150 nan 0.000 0.502 6 N N 1.618 120.308 118.700 -0.016 0.000 2.767 6 N HA 0.287 5.028 4.740 0.000 0.000 0.238 6 N C -1.458 174.108 175.510 0.093 0.000 1.083 6 N CA -0.181 52.931 53.050 0.104 0.000 0.964 6 N CB -0.588 37.967 38.487 0.112 0.000 1.252 6 N HN 0.406 nan 8.380 nan 0.000 0.512 7 F N 2.643 122.636 119.950 0.071 0.000 2.456 7 F HA 0.132 4.659 4.527 0.000 0.000 0.358 7 F C 0.629 176.370 175.800 -0.098 0.000 1.095 7 F CA -0.658 57.334 58.000 -0.014 0.000 1.216 7 F CB 0.361 39.289 39.000 -0.121 0.000 1.125 7 F HN 0.336 nan 8.300 nan 0.000 0.549 8 Y N 5.127 125.283 120.300 -0.241 0.000 2.569 8 Y HA 0.089 4.639 4.550 0.000 0.000 0.332 8 Y C 0.818 176.592 175.900 -0.210 0.000 1.120 8 Y CA -0.858 56.892 58.100 -0.584 0.000 1.416 8 Y CB 0.137 38.224 38.460 -0.621 0.000 1.210 8 Y HN 0.661 nan 8.280 nan 0.000 0.528 9 K N 4.724 124.580 120.400 -0.906 0.000 3.077 9 K HA -0.380 3.941 4.320 0.000 0.000 0.264 9 K C -0.095 176.335 176.600 -0.282 0.000 1.008 9 K CA 1.163 57.089 56.287 -0.602 0.000 0.740 9 K CB -1.548 30.535 32.500 -0.695 0.000 1.273 9 K HN 1.060 nan 8.250 nan 0.000 0.477 10 N N -1.222 117.374 118.700 -0.174 0.000 2.693 10 N HA -0.278 4.462 4.740 0.000 0.000 0.250 10 N C 0.747 176.130 175.510 -0.212 0.000 1.033 10 N CA 1.498 54.468 53.050 -0.133 0.000 0.747 10 N CB -0.456 37.942 38.487 -0.149 0.000 0.964 10 N HN 0.477 nan 8.380 nan 0.000 0.540 11 R N -0.918 119.523 120.500 -0.099 0.000 2.562 11 R HA 0.382 4.722 4.340 0.000 0.000 0.191 11 R C -0.867 175.484 176.300 0.086 0.000 0.835 11 R CA 0.626 56.665 56.100 -0.102 0.000 1.036 11 R CB 1.259 31.516 30.300 -0.071 0.000 1.437 11 R HN 0.067 nan 8.270 nan 0.000 0.654 12 V N 0.146 120.215 119.914 0.257 0.000 2.623 12 V HA 0.422 4.542 4.120 0.000 0.000 0.304 12 V C -1.270 174.913 176.094 0.147 0.000 1.054 12 V CA -1.096 61.349 62.300 0.241 0.000 0.882 12 V CB 1.728 33.658 31.823 0.179 0.000 1.002 12 V HN 0.259 nan 8.190 nan 0.000 0.424 13 C N 6.540 125.810 119.300 -0.049 0.000 2.396 13 C HA 0.667 5.127 4.460 0.000 0.000 0.321 13 C C -0.204 174.698 174.990 -0.148 0.000 1.233 13 C CA -0.658 58.189 59.018 -0.284 0.000 1.440 13 C CB 0.291 27.520 27.740 -0.852 0.000 2.110 13 C HN 0.887 nan 8.230 nan 0.000 0.473 14 L N 5.491 126.654 121.223 -0.099 0.000 2.426 14 L HA 0.335 4.675 4.340 0.000 0.000 0.271 14 L C 0.267 177.042 176.870 -0.158 0.000 1.169 14 L CA 0.281 55.069 54.840 -0.087 0.000 0.836 14 L CB 0.340 42.351 42.059 -0.080 0.000 1.112 14 L HN 0.680 nan 8.230 nan 0.000 0.465 15 N N 2.893 121.477 118.700 -0.193 0.000 2.442 15 N HA 0.517 5.258 4.740 0.000 0.000 0.274 15 N C -1.222 174.230 175.510 -0.096 0.000 1.002 15 N CA -0.347 52.530 53.050 -0.288 0.000 0.910 15 N CB 1.760 39.824 38.487 -0.704 0.000 1.244 15 N HN 0.395 nan 8.380 nan 0.000 0.492 16 V N 1.012 120.924 119.914 -0.003 0.000 3.078 16 V HA 0.633 4.753 4.120 0.000 0.000 0.311 16 V C -0.143 175.973 176.094 0.037 0.000 1.138 16 V CA -1.051 61.318 62.300 0.114 0.000 1.007 16 V CB 1.714 33.566 31.823 0.049 0.000 1.045 16 V HN 0.356 nan 8.190 nan 0.000 0.432 17 L N 2.337 123.551 121.223 -0.017 0.000 2.417 17 L HA 0.754 5.094 4.340 0.000 0.000 0.268 17 L C 0.615 177.453 176.870 -0.053 0.000 1.158 17 L CA -0.041 54.716 54.840 -0.139 0.000 0.819 17 L CB 1.305 43.203 42.059 -0.269 0.000 1.112 17 L HN 1.020 nan 8.230 nan 0.000 0.458 18 A N 1.074 123.866 122.820 -0.047 0.000 2.337 18 A HA 0.604 4.925 4.320 0.000 0.000 0.329 18 A C 0.698 178.321 177.584 0.065 0.000 1.146 18 A CA -0.104 51.964 52.037 0.051 0.000 0.800 18 A CB 1.422 20.523 19.000 0.168 0.000 1.220 18 A HN 0.883 nan 8.150 nan 0.000 0.472 19 G N 0.231 109.080 108.800 0.082 0.000 2.838 19 G HA2 0.396 4.356 3.960 0.000 0.000 0.210 19 G HA3 0.396 4.356 3.960 0.000 0.000 0.210 19 G C 0.450 175.420 174.900 0.118 0.000 1.153 19 G CA 0.979 46.119 45.100 0.067 0.000 0.778 19 G HN 1.736 nan 8.290 nan 0.000 0.539 20 S N -2.483 113.330 115.700 0.188 0.000 2.627 20 S HA 0.232 4.703 4.470 0.000 0.000 0.268 20 S C 0.508 175.114 174.600 0.010 0.000 1.130 20 S CA -0.039 58.238 58.200 0.129 0.000 0.819 20 S CB 1.214 64.428 63.200 0.024 0.000 1.100 20 S HN -0.007 nan 8.310 nan 0.000 0.465 21 V N 1.356 121.046 119.914 -0.373 0.000 2.332 21 V HA -0.153 3.967 4.120 0.000 0.000 0.248 21 V C 2.160 178.117 176.094 -0.229 0.000 1.055 21 V CA 2.427 64.361 62.300 -0.610 0.000 1.038 21 V CB -0.909 30.562 31.823 -0.587 0.000 0.651 21 V HN 0.915 nan 8.190 nan 0.000 0.450 22 D N -0.074 120.247 120.400 -0.132 0.000 2.117 22 D HA -0.170 4.470 4.640 0.000 0.000 0.197 22 D C 2.067 178.354 176.300 -0.023 0.000 0.987 22 D CA 1.531 55.492 54.000 -0.064 0.000 0.829 22 D CB -0.380 40.392 40.800 -0.046 0.000 0.961 22 D HN 0.438 nan 8.370 nan 0.000 0.460 23 N N 0.856 119.557 118.700 0.002 0.000 2.084 23 N HA -0.131 4.609 4.740 0.000 0.000 0.190 23 N C 1.667 177.211 175.510 0.056 0.000 1.030 23 N CA 1.796 54.865 53.050 0.032 0.000 0.849 23 N CB -0.280 38.236 38.487 0.049 0.000 1.012 23 N HN 0.058 nan 8.380 nan 0.000 0.423 24 A N 0.562 123.437 122.820 0.091 0.000 1.903 24 A HA -0.152 4.168 4.320 0.000 0.000 0.219 24 A C 2.397 180.031 177.584 0.084 0.000 1.191 24 A CA 2.509 54.620 52.037 0.123 0.000 0.638 24 A CB -1.498 17.628 19.000 0.211 0.000 0.823 24 A HN 0.477 nan 8.150 nan 0.000 0.451 25 A N -0.423 122.413 122.820 0.026 0.000 1.908 25 A HA -0.215 4.105 4.320 0.000 0.000 0.218 25 A C 1.814 179.443 177.584 0.076 0.000 1.181 25 A CA 2.052 54.109 52.037 0.033 0.000 0.627 25 A CB -0.659 18.332 19.000 -0.014 0.000 0.818 25 A HN 0.494 nan 8.150 nan 0.000 0.445 26 D N -0.153 120.274 120.400 0.045 0.000 2.117 26 D HA -0.091 4.549 4.640 0.000 0.000 0.198 26 D C 1.851 178.174 176.300 0.039 0.000 0.982 26 D CA 1.106 55.127 54.000 0.034 0.000 0.828 26 D CB -0.316 40.494 40.800 0.017 0.000 0.967 26 D HN 0.525 nan 8.370 nan 0.000 0.464 27 I N -0.106 120.496 120.570 0.052 0.000 2.202 27 I HA -0.293 3.878 4.170 0.000 0.000 0.242 27 I C 2.270 178.417 176.117 0.051 0.000 1.091 27 I CA 0.836 62.160 61.300 0.040 0.000 1.368 27 I CB -0.249 37.783 38.000 0.053 0.000 1.058 27 I HN -0.022 nan 8.210 nan 0.000 0.410 28 Y N 1.676 121.960 120.300 -0.026 0.000 2.151 28 Y HA -0.375 4.175 4.550 0.000 0.000 0.284 28 Y C 2.207 178.075 175.900 -0.054 0.000 1.166 28 Y CA 2.269 60.345 58.100 -0.041 0.000 1.163 28 Y CB -0.340 38.101 38.460 -0.031 0.000 0.974 28 Y HN 0.255 nan 8.280 nan 0.000 0.511 29 D N -0.552 119.878 120.400 0.050 0.000 2.117 29 D HA -0.158 4.482 4.640 0.000 0.000 0.198 29 D C 2.214 178.458 176.300 -0.093 0.000 0.982 29 D CA 1.436 55.416 54.000 -0.033 0.000 0.828 29 D CB -0.391 40.423 40.800 0.023 0.000 0.967 29 D HN 0.379 nan 8.370 nan 0.000 0.464 30 A N 0.303 123.084 122.820 -0.066 0.000 1.933 30 A HA 0.045 4.365 4.320 0.000 0.000 0.218 30 A C 2.206 179.726 177.584 -0.107 0.000 1.175 30 A CA 1.929 53.924 52.037 -0.071 0.000 0.628 30 A CB -0.802 18.168 19.000 -0.050 0.000 0.814 30 A HN 0.314 nan 8.150 nan 0.000 0.444 31 A N -0.916 121.817 122.820 -0.145 0.000 2.251 31 A HA 0.308 4.628 4.320 0.000 0.000 0.209 31 A C 0.545 177.984 177.584 -0.241 0.000 1.187 31 A CA 0.615 52.556 52.037 -0.161 0.000 0.823 31 A CB -0.570 18.340 19.000 -0.150 0.000 0.846 31 A HN 0.580 nan 8.150 nan 0.000 0.486 32 E N -1.904 118.119 120.200 -0.296 0.000 2.328 32 E HA -0.287 4.063 4.350 0.000 0.000 0.233 32 E C 0.979 177.156 176.600 -0.705 0.000 1.219 32 E CA 0.407 56.577 56.400 -0.384 0.000 0.717 32 E CB -2.070 27.495 29.700 -0.225 0.000 1.210 32 E HN 1.438 nan 8.360 nan 0.000 0.381 33 G N 0.203 108.459 108.800 -0.906 0.000 2.234 33 G HA2 -0.341 3.619 3.960 0.000 0.000 0.260 33 G HA3 -0.341 3.619 3.960 0.000 0.000 0.260 33 G C 0.142 174.686 174.900 -0.593 0.000 0.987 33 G CA 0.404 44.828 45.100 -1.127 0.000 0.625 33 G HN 0.519 nan 8.290 nan 0.000 0.532 34 H N 0.065 118.986 119.070 -0.248 0.000 2.768 34 H HA 0.604 5.160 4.556 0.000 0.000 0.219 34 H C 0.165 175.396 175.328 -0.162 0.000 1.898 34 H CA 0.726 56.688 56.048 -0.144 0.000 1.313 34 H CB -0.082 29.646 29.762 -0.057 0.000 1.701 34 H HN 0.467 nan 8.280 nan 0.000 0.534 35 V N 1.615 121.484 119.914 -0.075 0.000 3.242 35 V HA 0.404 4.524 4.120 0.000 0.000 0.298 35 V C -1.711 174.351 176.094 -0.053 0.000 1.352 35 V CA -0.865 61.389 62.300 -0.078 0.000 1.052 35 V CB 3.164 34.951 31.823 -0.059 0.000 1.101 35 V HN 0.321 nan 8.190 nan 0.000 0.446 36 L N 4.402 125.567 121.223 -0.095 0.000 2.409 36 L HA 0.687 5.027 4.340 0.000 0.000 0.272 36 L C -0.547 176.281 176.870 -0.070 0.000 0.980 36 L CA -0.984 53.803 54.840 -0.088 0.000 0.826 36 L CB 2.050 43.986 42.059 -0.206 0.000 1.268 36 L HN 0.656 nan 8.230 nan 0.000 0.407 37 V N 0.085 119.993 119.914 -0.010 0.000 2.406 37 V HA 0.767 4.887 4.120 0.000 0.000 0.272 37 V C 0.502 176.563 176.094 -0.055 0.000 1.043 37 V CA -0.322 61.975 62.300 -0.006 0.000 0.915 37 V CB 0.959 32.822 31.823 0.066 0.000 0.988 37 V HN 0.758 nan 8.190 nan 0.000 0.466 38 G N 4.276 113.024 108.800 -0.086 0.000 2.339 38 G HA2 0.558 4.518 3.960 0.000 0.000 0.287 38 G HA3 0.558 4.518 3.960 0.000 0.000 0.287 38 G C -0.664 174.116 174.900 -0.200 0.000 1.163 38 G CA -0.421 44.609 45.100 -0.117 0.000 0.872 38 G HN 1.057 nan 8.290 nan 0.000 0.464 39 V N 3.315 123.103 119.914 -0.211 0.000 2.656 39 V HA 0.480 4.600 4.120 0.000 0.000 0.307 39 V C -0.064 175.972 176.094 -0.097 0.000 1.051 39 V CA -0.737 61.408 62.300 -0.258 0.000 0.893 39 V CB 1.710 33.263 31.823 -0.451 0.000 0.999 39 V HN 0.623 nan 8.190 nan 0.000 0.426 40 L N 3.157 124.364 121.223 -0.027 0.000 2.307 40 L HA 0.413 4.753 4.340 0.000 0.000 0.284 40 L C 1.538 178.492 176.870 0.140 0.000 1.023 40 L CA -0.327 54.521 54.840 0.014 0.000 0.810 40 L CB 1.996 44.027 42.059 -0.046 0.000 1.231 40 L HN 0.841 nan 8.230 nan 0.000 0.423 41 S N 1.417 117.181 115.700 0.105 0.000 2.399 41 S HA -0.208 4.262 4.470 0.000 0.000 0.231 41 S C 1.668 176.368 174.600 0.166 0.000 1.022 41 S CA 1.066 59.358 58.200 0.153 0.000 0.983 41 S CB -0.173 63.067 63.200 0.066 0.000 0.803 41 S HN 0.714 nan 8.310 nan 0.000 0.480 42 K N 1.285 121.731 120.400 0.076 0.000 2.360 42 K HA 0.055 4.376 4.320 0.000 0.000 0.201 42 K C 0.815 177.410 176.600 -0.010 0.000 1.046 42 K CA 0.993 57.299 56.287 0.031 0.000 0.945 42 K CB -0.182 32.319 32.500 0.003 0.000 0.750 42 K HN 0.325 nan 8.250 nan 0.000 0.464 43 N N 0.036 118.704 118.700 -0.054 0.000 2.434 43 N HA -0.008 4.733 4.740 0.000 0.000 0.196 43 N C -1.012 174.171 175.510 -0.545 0.000 1.183 43 N CA 0.536 53.417 53.050 -0.282 0.000 0.849 43 N CB 0.253 38.513 38.487 -0.378 0.000 0.992 43 N HN 0.121 nan 8.380 nan 0.000 0.460 44 Y N -0.738 119.556 120.300 -0.011 0.000 2.553 44 Y HA 0.339 4.889 4.550 0.000 0.000 0.347 44 Y C -1.540 174.359 175.900 -0.001 0.000 1.019 44 Y CA -1.748 56.350 58.100 -0.003 0.000 1.032 44 Y CB 1.743 40.201 38.460 -0.003 0.000 1.284 44 Y HN -0.168 nan 8.280 nan 0.000 0.466 45 P HA 0.008 nan 4.420 nan 0.000 0.221 45 P C -0.660 176.688 177.300 0.079 0.000 1.155 45 P CA 1.274 64.424 63.100 0.083 0.000 0.812 45 P CB 0.620 32.357 31.700 0.062 0.000 0.801 46 D N -3.151 117.305 120.400 0.093 0.000 2.639 46 D HA 0.078 4.718 4.640 0.000 0.000 0.271 46 D C 0.734 177.053 176.300 0.032 0.000 1.254 46 D CA -0.939 53.093 54.000 0.053 0.000 0.810 46 D CB 0.679 41.499 40.800 0.034 0.000 1.351 46 D HN -0.320 nan 8.370 nan 0.000 0.427 47 V N 0.495 120.417 119.914 0.013 0.000 2.287 47 V HA -0.220 3.900 4.120 0.000 0.000 0.248 47 V C 1.474 177.541 176.094 -0.045 0.000 1.053 47 V CA 2.366 64.663 62.300 -0.006 0.000 1.027 47 V CB -0.657 31.181 31.823 0.024 0.000 0.646 47 V HN 0.602 nan 8.190 nan 0.000 0.447 48 D N -0.213 120.161 120.400 -0.045 0.000 2.123 48 D HA -0.144 4.496 4.640 0.000 0.000 0.196 48 D C 2.286 178.547 176.300 -0.064 0.000 0.992 48 D CA 1.918 55.876 54.000 -0.069 0.000 0.833 48 D CB -0.509 40.257 40.800 -0.056 0.000 0.954 48 D HN 0.413 nan 8.370 nan 0.000 0.455 49 T N 0.707 115.244 114.554 -0.028 0.000 2.708 49 T HA -0.125 4.225 4.350 0.000 0.000 0.266 49 T C 2.031 176.635 174.700 -0.161 0.000 1.037 49 T CA 1.619 63.723 62.100 0.006 0.000 1.146 49 T CB -0.371 68.570 68.868 0.123 0.000 0.865 49 T HN 0.207 nan 8.240 nan 0.000 0.435 50 A N 1.033 123.640 122.820 -0.355 0.000 1.883 50 A HA -0.087 4.233 4.320 0.000 0.000 0.217 50 A C 2.608 179.910 177.584 -0.470 0.000 1.186 50 A CA 1.614 53.126 52.037 -0.875 0.000 0.624 50 A CB -1.127 17.541 19.000 -0.553 0.000 0.822 50 A HN 0.352 nan 8.150 nan 0.000 0.444 51 V N 0.135 119.913 119.914 -0.226 0.000 2.295 51 V HA -0.277 3.843 4.120 0.000 0.000 0.246 51 V C 2.609 178.651 176.094 -0.088 0.000 1.049 51 V CA 2.520 64.749 62.300 -0.118 0.000 1.024 51 V CB -0.805 30.978 31.823 -0.066 0.000 0.648 51 V HN 0.827 nan 8.190 nan 0.000 0.447 52 E N 0.617 120.768 120.200 -0.082 0.000 2.085 52 E HA -0.186 4.164 4.350 0.000 0.000 0.194 52 E C 1.152 177.746 176.600 -0.009 0.000 0.994 52 E CA 1.485 57.862 56.400 -0.037 0.000 0.801 52 E CB -0.225 29.461 29.700 -0.024 0.000 0.743 52 E HN 0.682 nan 8.360 nan 0.000 0.453 56 K N 0.490 120.914 120.400 0.041 0.000 2.097 56 K HA -0.030 4.290 4.320 0.000 0.000 0.205 56 K C 1.516 178.060 176.600 -0.094 0.000 1.050 56 K CA 1.446 57.706 56.287 -0.045 0.000 0.938 56 K CB -0.069 32.375 32.500 -0.093 0.000 0.718 56 K HN 0.098 nan 8.250 nan 0.000 0.442 57 Y N 0.920 121.204 120.300 -0.028 0.000 2.181 57 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 57 Y C 2.942 178.805 175.900 -0.062 0.000 1.146 57 Y CA 1.561 59.640 58.100 -0.035 0.000 1.164 57 Y CB -0.379 38.072 38.460 -0.016 0.000 0.982 57 Y HN 0.072 nan 8.280 nan 0.000 0.515 58 S N 0.073 115.833 115.700 0.101 0.000 2.382 58 S HA -0.209 4.261 4.470 0.000 0.000 0.228 58 S C 1.776 176.349 174.600 -0.045 0.000 1.027 58 S CA 1.530 59.742 58.200 0.020 0.000 0.991 58 S CB -0.295 62.920 63.200 0.026 0.000 0.823 58 S HN 0.547 nan 8.310 nan 0.000 0.469 59 E N 0.375 120.547 120.200 -0.047 0.000 2.153 59 E HA -0.098 4.252 4.350 0.000 0.000 0.194 59 E C 1.857 178.386 176.600 -0.118 0.000 0.988 59 E CA 1.546 57.902 56.400 -0.074 0.000 0.811 59 E CB -0.181 29.480 29.700 -0.065 0.000 0.746 59 E HN 0.695 nan 8.360 nan 0.000 0.466 60 V N -1.707 118.123 119.914 -0.140 0.000 3.621 60 V HA 0.159 4.279 4.120 0.000 0.000 0.285 60 V C 1.272 177.174 176.094 -0.320 0.000 1.346 60 V CA 0.857 63.050 62.300 -0.179 0.000 1.104 60 V CB 0.227 31.966 31.823 -0.139 0.000 0.913 60 V HN 0.192 nan 8.190 nan 0.000 0.432 61 T N -3.355 110.971 114.554 -0.380 0.000 3.275 61 T HA 0.254 4.604 4.350 0.000 0.000 0.298 61 T C 0.477 174.782 174.700 -0.657 0.000 0.988 61 T CA 0.166 61.828 62.100 -0.730 0.000 0.936 61 T CB -0.539 68.159 68.868 -0.284 0.000 1.159 61 T HN 0.348 nan 8.240 nan 0.000 0.519 62 N N 2.813 121.276 118.700 -0.395 0.000 2.710 62 N HA -0.227 4.513 4.740 0.000 0.000 0.249 62 N C 0.344 175.804 175.510 -0.084 0.000 1.059 62 N CA 1.254 54.197 53.050 -0.178 0.000 0.720 62 N CB -1.810 36.609 38.487 -0.113 0.000 0.983 62 N HN 0.736 nan 8.380 nan 0.000 0.544 63 N N -2.444 116.209 118.700 -0.078 0.000 2.829 63 N HA -0.213 4.527 4.740 0.000 0.000 0.250 63 N C -0.039 175.478 175.510 0.012 0.000 1.090 63 N CA 1.134 54.174 53.050 -0.016 0.000 0.781 63 N CB -1.223 37.268 38.487 0.007 0.000 1.124 63 N HN 0.616 nan 8.380 nan 0.000 0.559 64 A N -0.043 122.779 122.820 0.003 0.000 3.077 64 A HA 0.496 4.816 4.320 0.000 0.000 0.255 64 A C 0.226 177.838 177.584 0.046 0.000 1.728 64 A CA -0.046 52.025 52.037 0.057 0.000 1.383 64 A CB 0.007 19.101 19.000 0.157 0.000 1.097 64 A HN 0.150 nan 8.150 nan 0.000 0.634 65 V N 0.545 120.486 119.914 0.045 0.000 2.581 65 V HA 0.570 4.691 4.120 0.000 0.000 0.303 65 V C 0.352 176.482 176.094 0.059 0.000 1.041 65 V CA -0.391 61.930 62.300 0.035 0.000 0.907 65 V CB 2.000 33.842 31.823 0.032 0.000 0.994 65 V HN 0.552 nan 8.190 nan 0.000 0.442 66 S N 3.672 119.398 115.700 0.044 0.000 2.498 66 S HA 0.586 5.056 4.470 0.000 0.000 0.317 66 S C -0.837 173.817 174.600 0.090 0.000 1.090 66 S CA -0.517 57.772 58.200 0.149 0.000 1.089 66 S CB 1.293 64.556 63.200 0.104 0.000 0.997 66 S HN 0.461 nan 8.310 nan 0.000 0.470 67 V N 5.208 125.174 119.914 0.088 0.000 2.432 67 V HA 0.631 4.751 4.120 0.000 0.000 0.271 67 V C 1.125 177.252 176.094 0.055 0.000 1.046 67 V CA 0.010 62.327 62.300 0.030 0.000 0.945 67 V CB 0.830 32.656 31.823 0.005 0.000 0.992 67 V HN 0.950 nan 8.190 nan 0.000 0.471 68 G N 3.120 111.939 108.800 0.031 0.000 2.511 68 G HA2 0.587 4.547 3.960 0.000 0.000 0.318 68 G HA3 0.587 4.547 3.960 0.000 0.000 0.318 68 G C 0.303 175.215 174.900 0.021 0.000 1.210 68 G CA -0.731 44.394 45.100 0.042 0.000 0.969 68 G HN 0.584 nan 8.290 nan 0.000 0.484 69 L N 0.981 122.216 121.223 0.020 0.000 2.034 69 L HA 0.379 4.719 4.340 0.000 0.000 0.203 69 L C 1.459 178.331 176.870 0.004 0.000 1.074 69 L CA 1.279 56.127 54.840 0.014 0.000 0.748 69 L CB -0.614 41.452 42.059 0.011 0.000 0.905 69 L HN 0.933 nan 8.230 nan 0.000 0.439 70 G N -1.298 107.493 108.800 -0.016 0.000 3.355 70 G HA2 0.291 4.251 3.960 0.000 0.000 0.686 70 G HA3 0.291 4.251 3.960 0.000 0.000 0.686 70 G C 0.288 175.179 174.900 -0.015 0.000 1.097 70 G CA -0.616 44.466 45.100 -0.029 0.000 0.881 70 G HN 0.930 nan 8.290 nan 0.000 0.550 71 A N 0.916 123.728 122.820 -0.014 0.000 2.860 71 A HA 0.364 4.684 4.320 0.000 0.000 0.267 71 A C 2.658 180.262 177.584 0.033 0.000 1.421 71 A CA 1.674 53.721 52.037 0.017 0.000 0.831 71 A CB -1.453 17.556 19.000 0.015 0.000 1.041 71 A HN 3.187 nan 8.150 nan 0.000 0.623 72 G N -1.059 107.740 108.800 -0.001 0.000 2.258 72 G HA2 -0.174 3.786 3.960 0.000 0.000 0.274 72 G HA3 -0.174 3.786 3.960 0.000 0.000 0.274 72 G C -0.130 174.795 174.900 0.042 0.000 1.021 72 G CA 1.158 46.265 45.100 0.011 0.000 0.798 72 G HN 1.724 nan 8.290 nan 0.000 0.507 73 D N 0.020 120.436 120.400 0.027 0.000 2.347 73 D HA 0.406 5.046 4.640 0.000 0.000 0.235 73 D C -0.199 176.122 176.300 0.035 0.000 1.149 73 D CA -2.302 51.718 54.000 0.034 0.000 0.850 73 D CB 1.295 42.111 40.800 0.027 0.000 1.061 73 D HN 0.149 nan 8.370 nan 0.000 0.487 74 P HA -0.062 nan 4.420 nan 0.000 0.223 74 P C 0.320 177.644 177.300 0.039 0.000 1.151 74 P CA 0.602 63.730 63.100 0.046 0.000 0.787 74 P CB 0.313 32.047 31.700 0.056 0.000 0.788 75 N N -0.406 118.314 118.700 0.034 0.000 2.571 75 N HA -0.054 4.686 4.740 0.000 0.000 0.189 75 N C 1.453 176.980 175.510 0.028 0.000 1.154 75 N CA 0.461 53.529 53.050 0.030 0.000 0.907 75 N CB -0.253 38.251 38.487 0.027 0.000 0.977 75 N HN 0.123 nan 8.380 nan 0.000 0.449 76 Q N -0.391 119.426 119.800 0.029 0.000 2.319 76 Q HA 0.171 4.511 4.340 0.000 0.000 0.202 76 Q C 0.509 176.524 176.000 0.025 0.000 0.896 76 Q CA -0.014 55.806 55.803 0.028 0.000 0.942 76 Q CB 0.313 29.067 28.738 0.028 0.000 1.083 76 Q HN 0.224 nan 8.270 nan 0.000 0.510 81 S N 0.951 116.643 115.700 -0.012 0.000 2.359 81 S HA -0.115 4.356 4.470 0.000 0.000 0.224 81 S C 1.787 176.364 174.600 -0.038 0.000 1.035 81 S CA 2.138 60.322 58.200 -0.027 0.000 1.018 81 S CB -0.217 62.968 63.200 -0.024 0.000 0.876 81 S HN 0.477 nan 8.310 nan 0.000 0.448 82 L N 0.767 121.981 121.223 -0.016 0.000 2.027 82 L HA -0.081 4.260 4.340 0.000 0.000 0.206 82 L C 2.266 179.157 176.870 0.035 0.000 1.074 82 L CA 1.149 55.989 54.840 0.000 0.000 0.745 82 L CB -0.611 41.475 42.059 0.045 0.000 0.898 82 L HN 0.279 nan 8.230 nan 0.000 0.433 83 I N -0.596 119.996 120.570 0.037 0.000 2.163 83 I HA -0.303 3.867 4.170 0.000 0.000 0.243 83 I C 2.620 178.744 176.117 0.012 0.000 1.085 83 I CA 1.307 62.631 61.300 0.040 0.000 1.347 83 I CB -0.278 37.712 38.000 -0.016 0.000 1.044 83 I HN 0.167 nan 8.210 nan 0.000 0.408 84 S N -0.123 115.562 115.700 -0.025 0.000 2.382 84 S HA -0.279 4.191 4.470 0.000 0.000 0.228 84 S C 1.937 176.492 174.600 -0.075 0.000 1.027 84 S CA 1.384 59.561 58.200 -0.038 0.000 0.991 84 S CB -0.353 62.823 63.200 -0.039 0.000 0.823 84 S HN 0.503 nan 8.310 nan 0.000 0.469 85 Q N 0.287 119.995 119.800 -0.152 0.000 2.135 85 Q HA -0.207 4.134 4.340 0.000 0.000 0.204 85 Q C 1.636 177.455 176.000 -0.303 0.000 0.981 85 Q CA 1.489 57.134 55.803 -0.263 0.000 0.856 85 Q CB -0.063 28.429 28.738 -0.410 0.000 0.902 85 Q HN 0.628 nan 8.270 nan 0.000 0.425 86 H N -1.357 117.701 119.070 -0.020 0.000 2.486 86 H HA 0.066 4.622 4.556 0.000 0.000 0.287 86 H C 2.148 177.464 175.328 -0.020 0.000 1.010 86 H CA 1.039 57.075 56.048 -0.020 0.000 1.324 86 H CB 0.394 30.141 29.762 -0.026 0.000 1.446 86 H HN 0.135 nan 8.280 nan 0.000 0.537 87 V N 0.808 120.768 119.914 0.076 0.000 2.453 87 V HA -0.142 3.978 4.120 0.000 0.000 0.247 87 V C 0.742 176.849 176.094 0.022 0.000 1.048 87 V CA 0.716 63.038 62.300 0.037 0.000 1.049 87 V CB -0.302 31.529 31.823 0.014 0.000 0.672 87 V HN 0.437 nan 8.190 nan 0.000 0.457 88 Q N -0.809 118.995 119.800 0.006 0.000 2.454 88 Q HA -0.155 4.185 4.340 0.000 0.000 0.341 88 Q C -2.212 173.800 176.000 0.019 0.000 1.437 88 Q CA 0.651 56.457 55.803 0.005 0.000 0.935 88 Q CB -1.735 27.008 28.738 0.008 0.000 1.164 88 Q HN 0.494 nan 8.270 nan 0.000 0.373 89 P HA 0.053 nan 4.420 nan 0.000 0.276 89 P C 0.529 177.866 177.300 0.061 0.000 1.252 89 P CA -0.145 62.979 63.100 0.040 0.000 0.802 89 P CB 0.658 32.382 31.700 0.039 0.000 1.035 90 Q N -0.609 119.242 119.800 0.086 0.000 2.226 90 Q HA -0.137 4.203 4.340 0.000 0.000 0.204 90 Q C 0.369 176.477 176.000 0.181 0.000 0.975 90 Q CA 1.524 57.401 55.803 0.122 0.000 0.866 90 Q CB -0.231 28.576 28.738 0.115 0.000 0.915 90 Q HN 0.593 nan 8.270 nan 0.000 0.440 91 H N -1.379 117.722 119.070 0.050 0.000 2.954 91 H HA 0.510 5.066 4.556 0.000 0.000 0.361 91 H C -1.673 173.685 175.328 0.051 0.000 1.122 91 H CA -0.590 55.496 56.048 0.065 0.000 1.217 91 H CB 1.052 30.849 29.762 0.058 0.000 1.776 91 H HN -0.088 nan 8.280 nan 0.000 0.533 92 I N 3.962 124.298 120.570 -0.391 0.000 2.582 92 I HA 0.267 4.437 4.170 0.000 0.000 0.292 92 I C -0.645 175.313 176.117 -0.265 0.000 1.066 92 I CA -0.891 60.292 61.300 -0.196 0.000 1.053 92 I CB 2.015 39.944 38.000 -0.119 0.000 1.241 92 I HN 0.582 nan 8.210 nan 0.000 0.421 93 N N 5.654 124.331 118.700 -0.039 0.000 2.438 93 N HA 0.408 5.148 4.740 0.000 0.000 0.282 93 N C -0.917 174.603 175.510 0.016 0.000 1.037 93 N CA -0.539 52.537 53.050 0.044 0.000 0.942 93 N CB 2.037 40.610 38.487 0.142 0.000 1.136 93 N HN 0.486 nan 8.380 nan 0.000 0.481 94 Q N 0.638 120.451 119.800 0.021 0.000 2.553 94 Q HA 0.402 4.742 4.340 0.000 0.000 0.293 94 Q C -0.468 175.564 176.000 0.054 0.000 1.038 94 Q CA -0.773 55.043 55.803 0.022 0.000 0.777 94 Q CB 2.446 31.180 28.738 -0.006 0.000 1.487 94 Q HN 0.455 nan 8.270 nan 0.000 0.426 95 V N -1.375 118.577 119.914 0.063 0.000 3.134 95 V HA 0.376 4.496 4.120 0.000 0.000 0.313 95 V C 1.115 177.288 176.094 0.132 0.000 1.069 95 V CA -0.396 61.972 62.300 0.113 0.000 1.048 95 V CB 0.358 32.245 31.823 0.107 0.000 1.119 95 V HN 0.860 nan 8.190 nan 0.000 0.461 96 F N 1.885 121.868 119.950 0.054 0.000 2.202 96 F HA -0.124 4.403 4.527 -0.000 0.000 0.301 96 F C 2.279 178.102 175.800 0.038 0.000 1.082 96 F CA 2.280 60.313 58.000 0.054 0.000 1.313 96 F CB -0.124 38.909 39.000 0.055 0.000 1.024 96 F HN 0.787 nan 8.300 nan 0.000 0.495 97 T N -3.324 111.333 114.554 0.172 0.000 3.107 97 T HA 0.260 4.611 4.350 0.000 0.000 0.249 97 T C 1.648 176.358 174.700 0.017 0.000 1.096 97 T CA 0.448 62.607 62.100 0.098 0.000 1.012 97 T CB -0.027 68.926 68.868 0.142 0.000 0.977 97 T HN 0.253 nan 8.240 nan 0.000 0.527 98 G N 0.305 109.103 108.800 -0.004 0.000 3.192 98 G HA2 0.284 4.244 3.960 0.000 0.000 0.239 98 G HA3 0.284 4.244 3.960 0.000 0.000 0.239 98 G C 1.161 176.031 174.900 -0.050 0.000 1.084 98 G CA 0.045 45.135 45.100 -0.018 0.000 0.784 98 G HN 0.378 nan 8.290 nan 0.000 0.540 99 V N 1.866 121.723 119.914 -0.094 0.000 2.255 99 V HA -0.210 3.910 4.120 0.000 0.000 0.247 99 V C 3.266 179.307 176.094 -0.089 0.000 1.051 99 V CA 2.438 64.674 62.300 -0.105 0.000 1.018 99 V CB -0.794 30.929 31.823 -0.167 0.000 0.641 99 V HN 0.408 nan 8.190 nan 0.000 0.445 100 A N -0.508 122.252 122.820 -0.100 0.000 1.902 100 A HA -0.227 4.093 4.320 0.000 0.000 0.217 100 A C 2.387 179.938 177.584 -0.055 0.000 1.181 100 A CA 2.526 54.518 52.037 -0.075 0.000 0.623 100 A CB -1.014 17.942 19.000 -0.074 0.000 0.818 100 A HN 0.522 nan 8.150 nan 0.000 0.443 101 T N -0.175 114.350 114.554 -0.047 0.000 2.708 101 T HA -0.120 4.230 4.350 0.000 0.000 0.266 101 T C 2.284 176.958 174.700 -0.042 0.000 1.037 101 T CA 1.733 63.811 62.100 -0.037 0.000 1.146 101 T CB -0.342 68.510 68.868 -0.026 0.000 0.865 101 T HN 0.455 nan 8.240 nan 0.000 0.435 102 S N 0.649 116.322 115.700 -0.045 0.000 2.356 102 S HA -0.111 4.359 4.470 0.000 0.000 0.223 102 S C 2.171 176.740 174.600 -0.051 0.000 1.032 102 S CA 1.269 59.440 58.200 -0.048 0.000 1.005 102 S CB -0.242 62.928 63.200 -0.049 0.000 0.867 102 S HN 0.322 nan 8.310 nan 0.000 0.449 103 R N 1.947 122.416 120.500 -0.052 0.000 2.091 103 R HA 0.012 4.352 4.340 0.000 0.000 0.238 103 R C 2.104 178.377 176.300 -0.044 0.000 1.136 103 R CA 1.852 57.923 56.100 -0.048 0.000 0.959 103 R CB -0.962 29.308 30.300 -0.049 0.000 0.856 103 R HN 0.307 nan 8.270 nan 0.000 0.437 104 A N 0.302 123.097 122.820 -0.043 0.000 1.898 104 A HA -0.039 4.281 4.320 0.000 0.000 0.216 104 A C 2.257 179.814 177.584 -0.044 0.000 1.181 104 A CA 1.457 53.470 52.037 -0.039 0.000 0.620 104 A CB -0.528 18.451 19.000 -0.035 0.000 0.819 104 A HN 0.355 nan 8.150 nan 0.000 0.442 105 L N -0.923 120.269 121.223 -0.052 0.000 2.156 105 L HA -0.086 4.254 4.340 0.000 0.000 0.208 105 L C 3.030 179.852 176.870 -0.081 0.000 1.095 105 L CA 0.719 55.517 54.840 -0.070 0.000 0.770 105 L CB -0.596 41.416 42.059 -0.079 0.000 0.914 105 L HN 0.432 nan 8.230 nan 0.000 0.439 106 A N 0.228 123.008 122.820 -0.066 0.000 1.908 106 A HA -0.094 4.226 4.320 0.000 0.000 0.218 106 A C 2.040 179.595 177.584 -0.048 0.000 1.181 106 A CA 1.812 53.814 52.037 -0.058 0.000 0.627 106 A CB -0.882 18.092 19.000 -0.043 0.000 0.818 106 A HN 0.554 nan 8.150 nan 0.000 0.445 107 G N -2.196 106.580 108.800 -0.041 0.000 2.179 107 G HA2 -0.209 3.751 3.960 0.000 0.000 0.260 107 G HA3 -0.209 3.751 3.960 0.000 0.000 0.260 107 G C 0.006 174.893 174.900 -0.021 0.000 0.977 107 G CA 1.213 46.294 45.100 -0.031 0.000 0.641 107 G HN 1.314 nan 8.290 nan 0.000 0.533 108 Q N -1.519 118.269 119.800 -0.019 0.000 2.693 108 Q HA 0.753 5.093 4.340 0.000 0.000 0.306 108 Q C -0.517 175.476 176.000 -0.012 0.000 0.969 108 Q CA -0.700 55.097 55.803 -0.010 0.000 0.757 108 Q CB 0.537 29.274 28.738 -0.002 0.000 1.494 108 Q HN -0.074 nan 8.270 nan 0.000 0.459 109 D N -1.031 119.365 120.400 -0.006 0.000 2.440 109 D HA 0.221 4.862 4.640 0.000 0.000 0.216 109 D C 0.166 176.466 176.300 0.000 0.000 1.150 109 D CA 0.138 54.129 54.000 -0.014 0.000 0.832 109 D CB 0.523 41.312 40.800 -0.018 0.000 0.992 109 D HN 0.492 nan 8.370 nan 0.000 0.502 110 K N -0.185 120.228 120.400 0.020 0.000 2.128 110 K HA 0.139 4.459 4.320 0.000 0.000 0.202 110 K C 0.771 177.414 176.600 0.073 0.000 1.050 110 K CA 0.290 56.609 56.287 0.053 0.000 0.966 110 K CB 0.253 32.787 32.500 0.057 0.000 0.759 110 K HN -0.151 nan 8.250 nan 0.000 0.454 111 S N 1.413 117.142 115.700 0.048 0.000 2.552 111 S HA 0.062 4.532 4.470 0.000 0.000 0.289 111 S C 0.264 174.893 174.600 0.049 0.000 1.304 111 S CA -0.135 58.097 58.200 0.054 0.000 1.063 111 S CB 0.223 63.433 63.200 0.017 0.000 0.848 111 S HN 0.110 nan 8.310 nan 0.000 0.499 112 I N 3.391 124.018 120.570 0.096 0.000 2.396 112 I HA 0.160 4.331 4.170 0.000 0.000 0.289 112 I C -0.411 175.645 176.117 -0.102 0.000 1.056 112 I CA -0.226 61.123 61.300 0.081 0.000 1.365 112 I CB 0.634 38.824 38.000 0.316 0.000 1.407 112 I HN 0.220 nan 8.210 nan 0.000 0.509 113 V N 6.624 126.477 119.914 -0.102 0.000 2.378 113 V HA 0.266 4.386 4.120 0.000 0.000 0.288 113 V C -0.069 175.972 176.094 -0.088 0.000 1.016 113 V CA -0.836 61.385 62.300 -0.131 0.000 0.840 113 V CB 1.286 33.059 31.823 -0.083 0.000 0.994 113 V HN 0.855 nan 8.190 nan 0.000 0.431 114 N N 3.341 121.986 118.700 -0.091 0.000 2.458 114 N HA 0.705 5.445 4.740 0.000 0.000 0.271 114 N C -0.139 175.406 175.510 0.058 0.000 1.210 114 N CA -0.427 52.645 53.050 0.037 0.000 0.978 114 N CB 1.590 40.161 38.487 0.141 0.000 1.206 114 N HN 0.675 nan 8.380 nan 0.000 0.536 115 G N -0.379 108.498 108.800 0.129 0.000 2.723 115 G HA2 0.457 4.417 3.960 0.000 0.000 0.295 115 G HA3 0.457 4.417 3.960 0.000 0.000 0.295 115 G C -1.419 173.616 174.900 0.226 0.000 1.464 115 G CA -0.653 44.532 45.100 0.141 0.000 1.012 115 G HN 0.579 nan 8.290 nan 0.000 0.522 116 L N 4.389 125.738 121.223 0.211 0.000 2.418 116 L HA 0.636 4.976 4.340 0.000 0.000 0.274 116 L C 0.289 177.331 176.870 0.288 0.000 1.135 116 L CA -0.396 54.580 54.840 0.227 0.000 0.870 116 L CB -0.005 42.158 42.059 0.173 0.000 1.154 116 L HN 0.511 nan 8.230 nan 0.000 0.462 117 I N 1.159 121.905 120.570 0.293 0.000 2.828 117 I HA 0.751 4.921 4.170 0.000 0.000 0.302 117 I C -0.699 175.562 176.117 0.239 0.000 1.101 117 I CA -0.576 60.878 61.300 0.256 0.000 1.031 117 I CB 2.391 40.556 38.000 0.275 0.000 1.231 117 I HN 0.457 nan 8.210 nan 0.000 0.427 118 S N 3.468 119.253 115.700 0.142 0.000 2.542 118 S HA 0.629 5.100 4.470 0.000 0.000 0.293 118 S C -2.683 171.935 174.600 0.031 0.000 1.089 118 S CA -1.140 57.054 58.200 -0.010 0.000 0.961 118 S CB 1.949 65.131 63.200 -0.031 0.000 1.062 118 S HN 0.523 nan 8.310 nan 0.000 0.483 119 P HA 0.073 nan 4.420 nan 0.000 0.267 119 P C 0.645 177.951 177.300 0.009 0.000 1.201 119 P CA 0.171 63.286 63.100 0.025 0.000 0.775 119 P CB 0.331 31.971 31.700 -0.100 0.000 0.854 120 T N -2.803 111.776 114.554 0.041 0.000 2.969 120 T HA 0.364 4.714 4.350 0.000 0.000 0.258 120 T C 1.239 175.945 174.700 0.011 0.000 0.962 120 T CA 0.496 62.606 62.100 0.017 0.000 0.903 120 T CB -0.134 68.749 68.868 0.024 0.000 1.177 120 T HN 0.588 nan 8.240 nan 0.000 0.511 121 G N 1.027 109.840 108.800 0.022 0.000 2.213 121 G HA2 -0.167 3.794 3.960 0.000 0.000 0.226 121 G HA3 -0.167 3.794 3.960 0.000 0.000 0.226 121 G C 0.131 175.046 174.900 0.025 0.000 0.992 121 G CA 0.059 45.170 45.100 0.018 0.000 0.632 121 G HN 0.768 nan 8.290 nan 0.000 0.511 122 T N 1.615 116.188 114.554 0.031 0.000 2.815 122 T HA 0.551 4.902 4.350 0.000 0.000 0.289 122 T C 0.355 175.077 174.700 0.037 0.000 1.000 122 T CA -0.343 61.774 62.100 0.027 0.000 0.958 122 T CB 2.417 71.295 68.868 0.018 0.000 0.944 122 T HN 0.558 nan 8.240 nan 0.000 0.442 123 V N 3.875 123.810 119.914 0.034 0.000 2.617 123 V HA 0.447 4.567 4.120 0.000 0.000 0.304 123 V C 1.287 177.393 176.094 0.021 0.000 1.040 123 V CA 1.094 63.415 62.300 0.034 0.000 1.149 123 V CB -0.465 31.372 31.823 0.024 0.000 0.914 123 V HN 1.298 nan 8.190 nan 0.000 0.487 127 K N 2.584 122.993 120.400 0.015 0.000 2.211 127 K HA 0.719 5.040 4.320 0.000 0.000 0.275 127 K C 0.414 176.966 176.600 -0.079 0.000 1.024 127 K CA -0.313 55.952 56.287 -0.037 0.000 0.887 127 K CB 1.489 33.979 32.500 -0.017 0.000 1.084 127 K HN 0.943 nan 8.250 nan 0.000 0.463 128 I N 0.460 120.907 120.570 -0.206 0.000 4.154 128 I HA 0.132 4.303 4.170 0.000 0.000 0.334 128 I C 0.105 176.024 176.117 -0.330 0.000 1.371 128 I CA -0.560 60.478 61.300 -0.437 0.000 1.110 128 I CB 0.906 38.297 38.000 -1.016 0.000 1.085 128 I HN 0.275 nan 8.210 nan 0.000 0.398 129 S N 1.652 117.260 115.700 -0.153 0.000 4.139 129 S HA 0.177 4.647 4.470 0.000 0.000 0.215 129 S C 0.974 175.580 174.600 0.009 0.000 1.390 129 S CA 0.064 58.228 58.200 -0.060 0.000 0.885 129 S CB -1.003 62.171 63.200 -0.042 0.000 1.560 129 S HN 0.553 nan 8.310 nan 0.000 0.449 130 T N -1.780 112.811 114.554 0.062 0.000 3.129 130 T HA 0.433 4.783 4.350 0.000 0.000 0.267 130 T C 0.850 175.614 174.700 0.107 0.000 1.018 130 T CA -0.137 62.022 62.100 0.097 0.000 0.903 130 T CB 0.174 69.124 68.868 0.136 0.000 1.067 130 T HN 0.551 nan 8.240 nan 0.000 0.549 131 G N 1.989 110.850 108.800 0.101 0.000 2.535 131 G HA2 0.522 4.482 3.960 0.000 0.000 0.303 131 G HA3 0.522 4.482 3.960 0.000 0.000 0.303 131 G C -1.728 173.210 174.900 0.063 0.000 1.237 131 G CA -1.707 43.446 45.100 0.089 0.000 0.986 131 G HN -0.058 nan 8.290 nan 0.000 0.494 132 P HA -0.080 nan 4.420 nan 0.000 0.213 132 P C 2.068 179.390 177.300 0.036 0.000 1.170 132 P CA 1.119 64.243 63.100 0.041 0.000 0.898 132 P CB 0.102 31.823 31.700 0.036 0.000 0.787 133 L N -0.534 120.710 121.223 0.035 0.000 2.072 133 L HA -0.086 4.254 4.340 0.000 0.000 0.205 133 L C 2.590 179.477 176.870 0.028 0.000 1.079 133 L CA 1.879 56.737 54.840 0.029 0.000 0.752 133 L CB -1.305 40.770 42.059 0.027 0.000 0.906 133 L HN 0.071 nan 8.230 nan 0.000 0.436 134 S N -0.386 115.334 115.700 0.034 0.000 2.423 134 S HA -0.148 4.322 4.470 0.000 0.000 0.231 134 S C 2.072 176.686 174.600 0.023 0.000 1.014 134 S CA 1.033 59.250 58.200 0.028 0.000 0.965 134 S CB -0.608 62.613 63.200 0.036 0.000 0.785 134 S HN 0.530 nan 8.310 nan 0.000 0.495 135 S N 1.803 117.522 115.700 0.032 0.000 2.474 135 S HA 0.046 4.516 4.470 0.000 0.000 0.235 135 S C 1.580 176.193 174.600 0.022 0.000 0.997 135 S CA 0.311 58.529 58.200 0.031 0.000 0.949 135 S CB -0.354 62.871 63.200 0.042 0.000 0.766 135 S HN 0.609 nan 8.310 nan 0.000 0.517 136 R N 0.866 121.379 120.500 0.020 0.000 2.397 136 R HA 0.357 4.697 4.340 0.000 0.000 0.241 136 R C -0.126 176.181 176.300 0.011 0.000 0.914 136 R CA -0.030 56.079 56.100 0.016 0.000 1.071 136 R CB 0.627 30.937 30.300 0.017 0.000 1.116 136 R HN 0.295 nan 8.270 nan 0.000 0.524 137 S N 0.379 116.085 115.700 0.010 0.000 2.745 137 S HA 0.138 4.609 4.470 0.000 0.000 0.292 137 S C -0.145 174.456 174.600 0.001 0.000 1.133 137 S CA -0.909 57.294 58.200 0.005 0.000 0.998 137 S CB 1.697 64.900 63.200 0.005 0.000 1.087 137 S HN 0.142 nan 8.310 nan 0.000 0.551 138 E N 0.774 120.973 120.200 -0.002 0.000 2.442 138 E HA -0.061 4.289 4.350 0.000 0.000 0.262 138 E C -0.832 175.761 176.600 -0.011 0.000 1.004 138 E CA -0.188 56.209 56.400 -0.005 0.000 0.928 138 E CB 0.305 30.002 29.700 -0.005 0.000 0.937 138 E HN 0.362 nan 8.360 nan 0.000 0.446 139 D N 1.887 122.278 120.400 -0.014 0.000 2.443 139 D HA 0.147 4.787 4.640 0.000 0.000 0.239 139 D C -0.720 175.561 176.300 -0.031 0.000 1.136 139 D CA 0.278 54.265 54.000 -0.022 0.000 0.879 139 D CB 1.118 41.907 40.800 -0.020 0.000 1.195 139 D HN 0.454 nan 8.370 nan 0.000 0.443 140 A N 3.265 126.055 122.820 -0.050 0.000 2.280 140 A HA 0.420 4.740 4.320 0.000 0.000 0.320 140 A C -0.492 177.044 177.584 -0.080 0.000 1.366 140 A CA -0.601 51.394 52.037 -0.070 0.000 0.938 140 A CB 0.076 19.014 19.000 -0.103 0.000 1.157 140 A HN 0.371 nan 8.150 nan 0.000 0.536 141 I N 4.586 125.122 120.570 -0.057 0.000 2.382 141 I HA 0.454 4.624 4.170 0.000 0.000 0.286 141 I C -0.005 176.086 176.117 -0.043 0.000 1.002 141 I CA -0.480 60.794 61.300 -0.044 0.000 1.135 141 I CB 1.040 39.026 38.000 -0.024 0.000 1.288 141 I HN 0.492 nan 8.210 nan 0.000 0.448 142 V N 5.075 124.961 119.914 -0.048 0.000 3.040 142 V HA 0.752 4.872 4.120 0.000 0.000 0.312 142 V C -2.857 173.224 176.094 -0.022 0.000 1.115 142 V CA -2.495 59.780 62.300 -0.042 0.000 0.998 142 V CB 2.083 33.865 31.823 -0.067 0.000 1.042 142 V HN 0.422 nan 8.190 nan 0.000 0.433 143 P HA 0.175 nan 4.420 nan 0.000 0.268 143 P C 0.770 178.066 177.300 -0.007 0.000 1.205 143 P CA 0.133 63.227 63.100 -0.010 0.000 0.771 143 P CB 1.276 32.969 31.700 -0.012 0.000 0.858 144 V N 2.937 122.849 119.914 -0.003 0.000 2.490 144 V HA -0.265 3.856 4.120 0.000 0.000 0.250 144 V C 1.522 177.610 176.094 -0.010 0.000 1.061 144 V CA 2.136 64.436 62.300 0.001 0.000 1.064 144 V CB -0.834 30.983 31.823 -0.010 0.000 0.670 144 V HN 0.485 nan 8.190 nan 0.000 0.461 145 E N 0.125 120.313 120.200 -0.021 0.000 2.077 145 E HA -0.147 4.203 4.350 0.000 0.000 0.193 145 E C 2.223 178.799 176.600 -0.039 0.000 0.989 145 E CA 1.969 58.349 56.400 -0.034 0.000 0.800 145 E CB -0.742 28.940 29.700 -0.030 0.000 0.746 145 E HN 0.640 nan 8.360 nan 0.000 0.452 146 T N 0.536 115.076 114.554 -0.023 0.000 2.857 146 T HA -0.038 4.312 4.350 0.000 0.000 0.266 146 T C 1.986 176.690 174.700 0.006 0.000 1.048 146 T CA 1.021 63.111 62.100 -0.016 0.000 1.139 146 T CB -0.335 68.527 68.868 -0.010 0.000 0.874 146 T HN 0.277 nan 8.240 nan 0.000 0.455 147 A N 1.543 124.377 122.820 0.023 0.000 1.883 147 A HA -0.071 4.249 4.320 0.000 0.000 0.217 147 A C 2.277 179.909 177.584 0.080 0.000 1.186 147 A CA 1.356 53.453 52.037 0.101 0.000 0.624 147 A CB -0.876 18.179 19.000 0.091 0.000 0.822 147 A HN 0.510 nan 8.150 nan 0.000 0.444 148 I N -0.086 120.457 120.570 -0.045 0.000 2.179 148 I HA -0.182 3.988 4.170 0.000 0.000 0.242 148 I C 1.982 177.873 176.117 -0.376 0.000 1.088 148 I CA 0.460 61.602 61.300 -0.264 0.000 1.357 148 I CB -0.611 37.232 38.000 -0.263 0.000 1.051 148 I HN 0.391 nan 8.210 nan 0.000 0.409 152 K N 0.843 121.075 120.400 -0.281 0.000 2.026 152 K HA -0.067 4.253 4.320 0.000 0.000 0.208 152 K C 0.327 176.868 176.600 -0.099 0.000 1.048 152 K CA 1.243 57.428 56.287 -0.171 0.000 0.929 152 K CB -0.142 32.206 32.500 -0.253 0.000 0.713 152 K HN 0.228 nan 8.250 nan 0.000 0.439 156 G N 0.258 109.065 108.800 0.012 0.000 2.572 156 G HA2 0.457 4.417 3.960 0.000 0.000 0.261 156 G HA3 0.457 4.417 3.960 0.000 0.000 0.261 156 G C 0.707 175.671 174.900 0.106 0.000 1.197 156 G CA 0.633 45.775 45.100 0.070 0.000 0.870 156 G HN 0.235 nan 8.290 nan 0.000 0.548 157 S N -0.939 114.695 115.700 -0.110 0.000 2.527 157 S HA 0.259 4.730 4.470 0.000 0.000 0.227 157 S C 0.920 174.858 174.600 -1.102 0.000 1.059 157 S CA 0.478 58.374 58.200 -0.505 0.000 0.919 157 S CB 0.292 63.280 63.200 -0.353 0.000 0.805 157 S HN 1.112 nan 8.310 nan 0.000 0.500 158 S N 0.079 115.369 115.700 -0.683 0.000 2.588 158 S HA 0.655 5.125 4.470 0.000 0.000 0.269 158 S C -1.215 173.407 174.600 0.037 0.000 1.157 158 S CA -0.786 57.086 58.200 -0.547 0.000 0.824 158 S CB 1.431 64.641 63.200 0.016 0.000 1.126 158 S HN -0.067 nan 8.310 nan 0.000 0.464 159 V N 2.081 122.131 119.914 0.226 0.000 2.407 159 V HA 0.470 4.590 4.120 0.000 0.000 0.278 159 V C 0.214 176.482 176.094 0.290 0.000 1.037 159 V CA -0.490 62.020 62.300 0.349 0.000 0.900 159 V CB 1.328 33.375 31.823 0.374 0.000 0.983 159 V HN 0.897 nan 8.190 nan 0.000 0.459 160 K N 4.828 125.389 120.400 0.269 0.000 2.253 160 K HA 0.271 4.591 4.320 0.000 0.000 0.277 160 K C -1.480 175.306 176.600 0.310 0.000 1.053 160 K CA -0.548 55.873 56.287 0.223 0.000 0.892 160 K CB 0.559 33.128 32.500 0.115 0.000 1.102 160 K HN 0.619 nan 8.250 nan 0.000 0.469 161 Y N 6.045 126.446 120.300 0.167 0.000 2.385 161 Y HA 0.378 4.929 4.550 0.000 0.000 0.341 161 Y C -1.630 174.383 175.900 0.188 0.000 0.965 161 Y CA -1.069 57.144 58.100 0.189 0.000 1.180 161 Y CB 0.402 39.004 38.460 0.237 0.000 1.139 161 Y HN 0.578 nan 8.280 nan 0.000 0.502 162 F N 8.973 128.757 119.950 -0.278 0.000 2.654 162 F HA 0.637 5.164 4.527 0.000 0.000 0.314 162 F C -2.977 172.670 175.800 -0.255 0.000 1.116 162 F CA -1.841 56.000 58.000 -0.264 0.000 1.017 162 F CB 1.908 40.827 39.000 -0.135 0.000 1.285 162 F HN 0.288 nan 8.300 nan 0.000 0.448 166 G N 0.518 109.254 108.800 -0.107 0.000 2.574 166 G HA2 -0.316 3.644 3.960 0.000 0.000 0.301 166 G HA3 -0.316 3.644 3.960 0.000 0.000 0.301 166 G C 1.002 175.846 174.900 -0.093 0.000 1.166 166 G CA 0.701 45.750 45.100 -0.085 0.000 0.971 166 G HN 0.979 nan 8.290 nan 0.000 0.542 167 L N 1.487 122.682 121.223 -0.046 0.000 2.640 167 L HA 0.312 4.652 4.340 0.000 0.000 0.230 167 L C 2.249 179.117 176.870 -0.002 0.000 1.123 167 L CA 0.431 55.261 54.840 -0.016 0.000 0.900 167 L CB 0.167 42.230 42.059 0.005 0.000 1.146 167 L HN 0.600 nan 8.230 nan 0.000 0.484 168 E N 0.210 120.396 120.200 -0.022 0.000 2.265 168 E HA -0.164 4.186 4.350 0.000 0.000 0.196 168 E C 1.133 177.734 176.600 0.002 0.000 0.996 168 E CA 1.638 58.028 56.400 -0.017 0.000 0.832 168 E CB 0.052 29.728 29.700 -0.040 0.000 0.756 168 E HN 0.454 nan 8.360 nan 0.000 0.491 169 T N -2.039 112.525 114.554 0.016 0.000 3.266 169 T HA 0.218 4.568 4.350 0.000 0.000 0.278 169 T C 1.109 175.906 174.700 0.162 0.000 1.010 169 T CA -0.560 61.587 62.100 0.078 0.000 0.909 169 T CB 0.403 69.316 68.868 0.075 0.000 1.122 169 T HN 0.032 nan 8.240 nan 0.000 0.536 170 R N 1.397 121.974 120.500 0.127 0.000 2.117 170 R HA -0.177 4.163 4.340 0.000 0.000 0.243 170 R C 1.646 178.058 176.300 0.187 0.000 1.143 170 R CA 1.866 58.073 56.100 0.178 0.000 0.968 170 R CB -0.099 30.269 30.300 0.114 0.000 0.863 170 R HN 0.361 nan 8.270 nan 0.000 0.444 171 E N 0.259 120.535 120.200 0.126 0.000 2.122 171 E HA -0.061 4.289 4.350 0.000 0.000 0.190 171 E C 1.758 178.414 176.600 0.093 0.000 0.977 171 E CA 1.098 57.550 56.400 0.087 0.000 0.820 171 E CB 0.139 29.873 29.700 0.056 0.000 0.770 171 E HN 0.413 nan 8.360 nan 0.000 0.462 172 E N -0.301 119.981 120.200 0.136 0.000 2.085 172 E HA -0.212 4.138 4.350 0.000 0.000 0.194 172 E C 1.757 178.438 176.600 0.135 0.000 0.994 172 E CA 1.015 57.508 56.400 0.154 0.000 0.801 172 E CB -0.205 29.638 29.700 0.238 0.000 0.743 172 E HN 0.219 nan 8.360 nan 0.000 0.453 173 F N 1.396 121.374 119.950 0.047 0.000 2.134 173 F HA -0.119 4.408 4.527 0.000 0.000 0.299 173 F C 2.158 177.904 175.800 -0.090 0.000 1.097 173 F CA 1.285 59.252 58.000 -0.055 0.000 1.264 173 F CB -0.505 38.557 39.000 0.104 0.000 1.001 173 F HN -0.072 nan 8.300 nan 0.000 0.479 174 A N -0.679 122.082 122.820 -0.099 0.000 1.902 174 A HA -0.253 4.068 4.320 0.000 0.000 0.217 174 A C 2.481 179.938 177.584 -0.212 0.000 1.181 174 A CA 1.679 53.584 52.037 -0.220 0.000 0.623 174 A CB -1.796 17.164 19.000 -0.066 0.000 0.818 174 A HN 0.624 nan 8.150 nan 0.000 0.443 175 C N -1.051 118.172 119.300 -0.128 0.000 2.429 175 C HA -0.035 4.425 4.460 0.000 0.000 0.277 175 C C 2.709 177.605 174.990 -0.156 0.000 1.262 175 C CA 1.245 60.198 59.018 -0.109 0.000 1.733 175 C CB -1.363 26.344 27.740 -0.055 0.000 2.010 175 C HN 0.416 nan 8.230 nan 0.000 0.483 176 V N 1.564 121.337 119.914 -0.236 0.000 2.295 176 V HA -0.177 3.943 4.120 0.000 0.000 0.246 176 V C 2.894 178.839 176.094 -0.249 0.000 1.049 176 V CA 2.284 64.420 62.300 -0.273 0.000 1.024 176 V CB -1.330 30.203 31.823 -0.484 0.000 0.648 176 V HN 0.679 nan 8.190 nan 0.000 0.447 177 A N -0.238 122.342 122.820 -0.400 0.000 1.908 177 A HA -0.311 4.009 4.320 0.000 0.000 0.218 177 A C 2.343 179.818 177.584 -0.181 0.000 1.181 177 A CA 2.396 54.224 52.037 -0.348 0.000 0.627 177 A CB -0.553 18.117 19.000 -0.550 0.000 0.818 177 A HN 0.553 nan 8.150 nan 0.000 0.445 178 K N -0.353 119.948 120.400 -0.164 0.000 2.009 178 K HA -0.142 4.178 4.320 0.000 0.000 0.210 178 K C 2.201 178.767 176.600 -0.057 0.000 1.049 178 K CA 1.444 57.674 56.287 -0.094 0.000 0.929 178 K CB -0.403 32.047 32.500 -0.084 0.000 0.714 178 K HN 0.356 nan 8.250 nan 0.000 0.440 179 A N 1.047 123.831 122.820 -0.059 0.000 1.883 179 A HA -0.208 4.112 4.320 0.000 0.000 0.217 179 A C 2.520 180.110 177.584 0.010 0.000 1.186 179 A CA 1.826 53.846 52.037 -0.028 0.000 0.624 179 A CB -1.204 17.776 19.000 -0.034 0.000 0.822 179 A HN 0.611 nan 8.150 nan 0.000 0.444 180 C N -1.131 118.187 119.300 0.030 0.000 2.393 180 C HA -0.072 4.388 4.460 0.000 0.000 0.276 180 C C 3.358 178.418 174.990 0.117 0.000 1.215 180 C CA 1.108 60.202 59.018 0.127 0.000 1.743 180 C CB -1.450 26.373 27.740 0.138 0.000 2.044 180 C HN 0.715 nan 8.230 nan 0.000 0.464 181 A N 0.292 123.144 122.820 0.052 0.000 1.883 181 A HA -0.278 4.042 4.320 0.000 0.000 0.217 181 A C 1.840 179.447 177.584 0.038 0.000 1.186 181 A CA 2.500 54.562 52.037 0.041 0.000 0.624 181 A CB -0.877 18.122 19.000 -0.002 0.000 0.822 181 A HN 0.641 nan 8.150 nan 0.000 0.444 182 D N -0.833 119.578 120.400 0.018 0.000 2.144 182 D HA -0.118 4.522 4.640 0.000 0.000 0.199 182 D C 1.626 177.937 176.300 0.018 0.000 0.984 182 D CA 1.448 55.454 54.000 0.009 0.000 0.834 182 D CB -0.100 40.696 40.800 -0.006 0.000 0.955 182 D HN 0.449 nan 8.370 nan 0.000 0.465 183 K N -0.407 120.013 120.400 0.033 0.000 2.397 183 K HA 0.077 4.397 4.320 0.000 0.000 0.202 183 K C -0.350 176.301 176.600 0.085 0.000 1.022 183 K CA 0.191 56.494 56.287 0.027 0.000 1.141 183 K CB 0.616 33.102 32.500 -0.024 0.000 0.857 183 K HN -0.045 nan 8.250 nan 0.000 0.514 184 D N 0.004 120.476 120.400 0.120 0.000 2.746 184 D HA -0.225 4.415 4.640 0.000 0.000 0.236 184 D C -1.195 175.257 176.300 0.253 0.000 1.129 184 D CA 0.632 54.726 54.000 0.156 0.000 0.691 184 D CB -0.976 39.884 40.800 0.099 0.000 1.077 184 D HN 0.111 nan 8.370 nan 0.000 0.432 185 F N -0.094 119.901 119.950 0.075 0.000 2.579 185 F HA 0.661 5.189 4.527 0.001 0.000 0.324 185 F C -0.381 175.596 175.800 0.295 0.000 1.058 185 F CA -0.841 57.184 58.000 0.042 0.000 0.944 185 F CB 0.884 39.887 39.000 0.006 0.000 1.245 185 F HN -0.164 nan 8.300 nan 0.000 0.477 186 W N 3.605 124.655 121.300 -0.416 0.000 2.298 186 W HA 0.625 5.286 4.660 0.001 0.000 0.358 186 W C -1.037 175.416 176.519 -0.109 0.000 1.241 186 W CA -0.968 56.242 57.345 -0.224 0.000 1.385 186 W CB 0.600 29.915 29.460 -0.241 0.000 1.225 186 W HN 0.238 nan 8.180 nan 0.000 0.654 187 L N 1.213 122.589 121.223 0.254 0.000 2.431 187 L HA 0.399 4.739 4.340 0.000 0.000 0.266 187 L C -0.744 176.293 176.870 0.278 0.000 0.978 187 L CA -0.744 54.240 54.840 0.240 0.000 0.822 187 L CB 1.836 44.009 42.059 0.189 0.000 1.310 187 L HN 0.442 nan 8.230 nan 0.000 0.409 188 E N 5.771 126.152 120.200 0.303 0.000 2.593 188 E HA 0.334 4.684 4.350 0.000 0.000 0.232 188 E C -2.506 174.243 176.600 0.248 0.000 1.026 188 E CA -1.789 54.796 56.400 0.307 0.000 0.772 188 E CB 1.052 30.961 29.700 0.349 0.000 1.310 188 E HN 0.368 nan 8.360 nan 0.000 0.413 189 P HA 0.071 nan 4.420 nan 0.000 0.271 189 P C -0.716 176.605 177.300 0.034 0.000 1.220 189 P CA -0.004 63.187 63.100 0.151 0.000 0.768 189 P CB 0.899 32.652 31.700 0.089 0.000 0.848 190 T N 1.412 115.954 114.554 -0.020 0.000 3.032 190 T HA 0.684 5.035 4.350 0.000 0.000 0.312 190 T C -0.481 174.274 174.700 0.091 0.000 1.078 190 T CA -0.448 61.619 62.100 -0.055 0.000 1.028 190 T CB 1.724 70.455 68.868 -0.227 0.000 1.091 190 T HN 0.651 nan 8.240 nan 0.000 0.457 191 G N 0.652 109.483 108.800 0.051 0.000 3.393 191 G HA2 0.433 4.393 3.960 0.000 0.000 0.676 191 G HA3 0.433 4.393 3.960 0.000 0.000 0.676 191 G C 0.653 175.528 174.900 -0.042 0.000 1.224 191 G CA 0.093 45.233 45.100 0.067 0.000 1.109 191 G HN 1.812 nan 8.290 nan 0.000 0.519 192 G N 0.364 109.159 108.800 -0.008 0.000 2.153 192 G HA2 -0.197 3.764 3.960 0.000 0.000 0.252 192 G HA3 -0.197 3.764 3.960 0.000 0.000 0.252 192 G C 0.574 175.465 174.900 -0.015 0.000 0.994 192 G CA 0.553 45.642 45.100 -0.019 0.000 0.698 192 G HN 1.555 nan 8.290 nan 0.000 0.521 193 I N 1.905 122.470 120.570 -0.009 0.000 2.416 193 I HA 0.431 4.601 4.170 0.000 0.000 0.288 193 I C 0.307 176.448 176.117 0.040 0.000 1.051 193 I CA -0.236 61.078 61.300 0.024 0.000 1.375 193 I CB 0.791 38.822 38.000 0.052 0.000 1.407 193 I HN 0.368 nan 8.210 nan 0.000 0.516 194 D N 4.993 125.425 120.400 0.053 0.000 2.566 194 D HA 0.299 4.939 4.640 0.000 0.000 0.254 194 D C 0.601 176.936 176.300 0.057 0.000 1.090 194 D CA -0.812 53.212 54.000 0.040 0.000 1.034 194 D CB 0.947 41.764 40.800 0.028 0.000 1.434 194 D HN 0.264 nan 8.370 nan 0.000 0.509 195 L N -0.622 120.615 121.223 0.023 0.000 2.127 195 L HA -0.159 4.181 4.340 0.000 0.000 0.211 195 L C 1.554 178.464 176.870 0.066 0.000 1.089 195 L CA 1.503 56.357 54.840 0.023 0.000 0.757 195 L CB -0.372 41.682 42.059 -0.008 0.000 0.899 195 L HN 0.438 nan 8.230 nan 0.000 0.434 196 E N -0.008 120.224 120.200 0.053 0.000 2.230 196 E HA -0.109 4.241 4.350 0.000 0.000 0.192 196 E C 1.428 178.063 176.600 0.059 0.000 0.987 196 E CA 0.781 57.210 56.400 0.048 0.000 0.841 196 E CB -0.075 29.643 29.700 0.030 0.000 0.783 196 E HN 0.593 nan 8.360 nan 0.000 0.481 197 N N -1.167 117.576 118.700 0.071 0.000 2.184 197 N HA -0.073 4.667 4.740 0.000 0.000 0.206 197 N C 1.195 176.757 175.510 0.087 0.000 1.151 197 N CA -0.120 52.966 53.050 0.060 0.000 0.878 197 N CB -0.536 37.970 38.487 0.031 0.000 1.014 197 N HN 0.097 nan 8.380 nan 0.000 0.512 198 Y N 1.708 122.010 120.300 0.003 0.000 2.128 198 Y HA -0.147 4.403 4.550 0.000 0.000 0.284 198 Y C 1.820 177.734 175.900 0.023 0.000 1.154 198 Y CA 2.069 60.173 58.100 0.008 0.000 1.149 198 Y CB -0.097 38.365 38.460 0.003 0.000 0.976 198 Y HN 0.131 nan 8.280 nan 0.000 0.505 199 E N -0.234 119.971 120.200 0.007 0.000 2.077 199 E HA -0.240 4.110 4.350 0.000 0.000 0.193 199 E C 2.205 178.756 176.600 -0.082 0.000 0.989 199 E CA 1.369 57.719 56.400 -0.082 0.000 0.800 199 E CB -0.180 29.536 29.700 0.027 0.000 0.746 199 E HN 0.636 nan 8.360 nan 0.000 0.452 200 E N 0.528 120.712 120.200 -0.026 0.000 2.072 200 E HA -0.106 4.244 4.350 0.000 0.000 0.190 200 E C 0.753 177.359 176.600 0.010 0.000 0.982 200 E CA 0.233 56.632 56.400 -0.002 0.000 0.803 200 E CB 0.120 29.830 29.700 0.017 0.000 0.755 200 E HN 0.097 nan 8.360 nan 0.000 0.453 204 I N 1.149 121.738 120.570 0.031 0.000 2.208 204 I HA -0.226 3.944 4.170 0.000 0.000 0.245 204 I C 2.090 178.155 176.117 -0.087 0.000 1.097 204 I CA 1.641 62.942 61.300 0.002 0.000 1.363 204 I CB -0.278 37.775 38.000 0.088 0.000 1.051 204 I HN 0.349 nan 8.210 nan 0.000 0.413 205 A N 0.684 123.469 122.820 -0.059 0.000 1.929 205 A HA -0.059 4.261 4.320 0.000 0.000 0.216 205 A C 2.257 179.802 177.584 -0.065 0.000 1.176 205 A CA 1.091 53.062 52.037 -0.109 0.000 0.628 205 A CB -0.648 18.350 19.000 -0.004 0.000 0.816 205 A HN 0.362 nan 8.150 nan 0.000 0.444 206 L N -0.472 120.728 121.223 -0.038 0.000 2.093 206 L HA -0.146 4.195 4.340 0.000 0.000 0.208 206 L C 1.921 178.768 176.870 -0.038 0.000 1.085 206 L CA 1.254 56.073 54.840 -0.034 0.000 0.755 206 L CB -0.561 41.483 42.059 -0.026 0.000 0.904 206 L HN 0.234 nan 8.230 nan 0.000 0.435 207 D N 0.441 120.818 120.400 -0.039 0.000 2.144 207 D HA -0.121 4.520 4.640 0.000 0.000 0.200 207 D C 2.257 178.529 176.300 -0.047 0.000 0.978 207 D CA 1.421 55.399 54.000 -0.037 0.000 0.833 207 D CB -0.083 40.698 40.800 -0.032 0.000 0.961 207 D HN 0.277 nan 8.370 nan 0.000 0.470 208 A N -0.011 122.767 122.820 -0.070 0.000 2.125 208 A HA 0.183 4.503 4.320 0.000 0.000 0.219 208 A C 1.887 179.438 177.584 -0.056 0.000 1.156 208 A CA 1.717 53.707 52.037 -0.079 0.000 0.671 208 A CB -0.507 18.415 19.000 -0.130 0.000 0.794 208 A HN 0.329 nan 8.150 nan 0.000 0.459 209 G N -1.928 106.844 108.800 -0.047 0.000 2.141 209 G HA2 -0.190 3.770 3.960 0.000 0.000 0.242 209 G HA3 -0.190 3.770 3.960 0.000 0.000 0.242 209 G C 0.167 175.051 174.900 -0.026 0.000 0.982 209 G CA 0.025 45.105 45.100 -0.033 0.000 0.662 209 G HN 0.922 nan 8.290 nan 0.000 0.527 210 V N 1.662 121.557 119.914 -0.032 0.000 2.557 210 V HA 0.257 4.377 4.120 0.000 0.000 0.301 210 V C 1.967 178.037 176.094 -0.040 0.000 1.026 210 V CA 1.275 63.568 62.300 -0.012 0.000 1.137 210 V CB 1.133 32.949 31.823 -0.011 0.000 0.917 210 V HN 0.967 nan 8.190 nan 0.000 0.484 211 S N 3.747 119.425 115.700 -0.036 0.000 2.395 211 S HA 0.073 4.543 4.470 0.000 0.000 0.225 211 S C 0.679 175.074 174.600 -0.340 0.000 1.027 211 S CA 0.370 58.493 58.200 -0.128 0.000 0.965 211 S CB 0.194 63.364 63.200 -0.050 0.000 0.812 211 S HN 0.657 nan 8.310 nan 0.000 0.482 212 K N 0.869 120.945 120.400 -0.541 0.000 2.397 212 K HA 0.603 4.923 4.320 0.000 0.000 0.253 212 K C -1.430 175.000 176.600 -0.282 0.000 0.932 212 K CA -0.343 55.476 56.287 -0.780 0.000 0.795 212 K CB 2.090 33.407 32.500 -1.971 0.000 1.159 212 K HN 0.286 nan 8.250 nan 0.000 0.424 213 I N 3.224 123.780 120.570 -0.023 0.000 2.498 213 I HA 0.445 4.615 4.170 0.000 0.000 0.290 213 I C -0.292 175.949 176.117 0.206 0.000 1.032 213 I CA -0.750 60.617 61.300 0.113 0.000 1.073 213 I CB 1.834 39.891 38.000 0.095 0.000 1.251 213 I HN 0.399 nan 8.210 nan 0.000 0.426 214 I N 7.760 128.465 120.570 0.225 0.000 2.537 214 I HA 0.287 4.457 4.170 0.000 0.000 0.276 214 I C -2.404 173.850 176.117 0.229 0.000 1.063 214 I CA -1.749 59.653 61.300 0.169 0.000 1.144 214 I CB 1.393 39.481 38.000 0.147 0.000 1.252 214 I HN 0.222 nan 8.210 nan 0.000 0.480 215 P HA 0.157 nan 4.420 nan 0.000 0.275 215 P C -1.014 176.403 177.300 0.195 0.000 1.227 215 P CA -0.064 63.184 63.100 0.245 0.000 0.781 215 P CB 0.682 32.564 31.700 0.303 0.000 0.906 216 H N 2.296 121.328 119.070 -0.063 0.000 2.488 216 H HA 0.482 5.038 4.556 0.000 0.000 0.322 216 H C -0.155 174.987 175.328 -0.310 0.000 1.078 216 H CA -0.248 55.659 56.048 -0.235 0.000 1.260 216 H CB 0.221 29.683 29.762 -0.501 0.000 1.425 216 H HN 0.230 nan 8.280 nan 0.000 0.471 217 I N 4.580 125.096 120.570 -0.091 0.000 2.420 217 I HA 0.151 4.321 4.170 0.000 0.000 0.282 217 I C -0.540 175.681 176.117 0.174 0.000 1.019 217 I CA -0.389 60.896 61.300 -0.025 0.000 1.130 217 I CB 0.362 38.349 38.000 -0.022 0.000 1.262 217 I HN 0.502 nan 8.210 nan 0.000 0.454 218 Y N 2.324 122.654 120.300 0.051 0.000 2.793 218 Y HA 0.195 4.746 4.550 0.000 0.000 0.166 218 Y C 2.212 178.126 175.900 0.024 0.000 0.919 218 Y CA -0.353 57.769 58.100 0.036 0.000 1.564 218 Y CB -0.902 37.589 38.460 0.052 0.000 1.125 218 Y HN 0.392 nan 8.280 nan 0.000 0.432 219 S N 0.660 116.502 115.700 0.236 0.000 2.400 219 S HA -0.168 4.302 4.470 0.000 0.000 0.232 219 S C 2.041 176.689 174.600 0.080 0.000 1.025 219 S CA 1.566 59.840 58.200 0.123 0.000 0.993 219 S CB -0.669 62.596 63.200 0.109 0.000 0.808 219 S HN 0.579 nan 8.310 nan 0.000 0.478 220 S N 1.785 117.531 115.700 0.077 0.000 2.474 220 S HA -0.020 4.450 4.470 0.000 0.000 0.235 220 S C 1.339 175.958 174.600 0.031 0.000 0.997 220 S CA 0.868 59.095 58.200 0.045 0.000 0.949 220 S CB -0.730 62.492 63.200 0.037 0.000 0.766 220 S HN 0.768 nan 8.310 nan 0.000 0.517 221 I N -2.473 118.120 120.570 0.038 0.000 3.947 221 I HA 0.553 4.723 4.170 0.000 0.000 0.327 221 I C -0.458 175.671 176.117 0.021 0.000 1.519 221 I CA -0.679 60.632 61.300 0.018 0.000 1.122 221 I CB 0.190 38.191 38.000 0.002 0.000 1.146 221 I HN 0.046 nan 8.210 nan 0.000 0.442 222 I N 2.120 122.708 120.570 0.029 0.000 2.359 222 I HA 0.251 4.421 4.170 0.000 0.000 0.294 222 I C -0.404 175.721 176.117 0.014 0.000 0.987 222 I CA -0.444 60.869 61.300 0.022 0.000 1.225 222 I CB 1.374 39.389 38.000 0.025 0.000 1.366 222 I HN 0.045 nan 8.210 nan 0.000 0.466 223 D N 7.022 127.427 120.400 0.009 0.000 2.344 223 D HA 0.032 4.672 4.640 0.000 0.000 0.253 223 D C 0.951 177.254 176.300 0.005 0.000 1.255 223 D CA -0.007 53.997 54.000 0.006 0.000 0.894 223 D CB 0.884 41.686 40.800 0.003 0.000 1.067 223 D HN 0.248 nan 8.370 nan 0.000 0.492 224 K N 3.119 123.523 120.400 0.006 0.000 2.209 224 K HA -0.091 4.229 4.320 0.000 0.000 0.204 224 K C 1.665 178.266 176.600 0.002 0.000 1.048 224 K CA 0.878 57.168 56.287 0.005 0.000 0.940 224 K CB -0.471 32.033 32.500 0.007 0.000 0.729 224 K HN 0.482 nan 8.250 nan 0.000 0.451 225 A N 1.162 123.983 122.820 0.001 0.000 1.902 225 A HA -0.143 4.177 4.320 0.000 0.000 0.217 225 A C 2.241 179.825 177.584 -0.001 0.000 1.181 225 A CA 2.457 54.494 52.037 -0.000 0.000 0.623 225 A CB -0.650 18.350 19.000 -0.000 0.000 0.818 225 A HN 0.486 nan 8.150 nan 0.000 0.443 226 T N -5.721 108.833 114.554 -0.001 0.000 2.990 226 T HA 0.420 4.770 4.350 0.000 0.000 0.250 226 T C 1.472 176.171 174.700 -0.001 0.000 1.041 226 T CA 1.093 63.193 62.100 -0.001 0.000 1.010 226 T CB 0.295 69.163 68.868 0.000 0.000 1.003 226 T HN 1.717 nan 8.240 nan 0.000 0.499 227 G N 1.988 110.787 108.800 -0.001 0.000 2.162 227 G HA2 -0.242 3.718 3.960 0.000 0.000 0.260 227 G HA3 -0.242 3.718 3.960 0.000 0.000 0.260 227 G C -0.141 174.760 174.900 0.001 0.000 0.976 227 G CA -0.047 45.050 45.100 -0.004 0.000 0.655 227 G HN 0.615 nan 8.290 nan 0.000 0.533 228 N N 0.884 119.587 118.700 0.005 0.000 2.499 228 N HA 0.423 5.164 4.740 0.000 0.000 0.281 228 N C 0.177 175.693 175.510 0.010 0.000 1.098 228 N CA 0.137 53.193 53.050 0.011 0.000 0.979 228 N CB 1.074 39.567 38.487 0.010 0.000 1.121 228 N HN 0.107 nan 8.380 nan 0.000 0.466 229 T N 2.317 116.879 114.554 0.013 0.000 2.870 229 T HA 0.121 4.471 4.350 0.000 0.000 0.300 229 T C 0.750 175.454 174.700 0.007 0.000 0.989 229 T CA -0.183 61.924 62.100 0.012 0.000 1.139 229 T CB 0.321 69.198 68.868 0.016 0.000 0.920 229 T HN 0.106 nan 8.240 nan 0.000 0.537 230 R N 4.963 125.464 120.500 0.001 0.000 2.343 230 R HA 0.101 4.441 4.340 0.000 0.000 0.326 230 R C -1.641 174.651 176.300 -0.013 0.000 1.055 230 R CA -1.602 54.495 56.100 -0.006 0.000 0.961 230 R CB 0.440 30.735 30.300 -0.009 0.000 0.978 230 R HN 0.452 nan 8.270 nan 0.000 0.443 231 P HA -0.247 nan 4.420 nan 0.000 0.216 231 P C 1.032 178.315 177.300 -0.028 0.000 1.150 231 P CA 1.202 64.293 63.100 -0.016 0.000 0.843 231 P CB 0.196 31.890 31.700 -0.010 0.000 0.787 232 E N -0.254 119.931 120.200 -0.024 0.000 2.204 232 E HA -0.192 4.159 4.350 0.000 0.000 0.194 232 E C 1.032 177.608 176.600 -0.039 0.000 0.989 232 E CA 1.293 57.676 56.400 -0.029 0.000 0.824 232 E CB -1.114 28.573 29.700 -0.022 0.000 0.756 232 E HN 0.222 nan 8.360 nan 0.000 0.477 233 D N 1.057 121.433 120.400 -0.039 0.000 2.149 233 D HA -0.044 4.596 4.640 0.000 0.000 0.201 233 D C 2.172 178.422 176.300 -0.083 0.000 0.972 233 D CA 0.761 54.728 54.000 -0.054 0.000 0.835 233 D CB -0.002 40.772 40.800 -0.043 0.000 0.966 233 D HN 0.069 nan 8.370 nan 0.000 0.476 234 V N 1.033 120.904 119.914 -0.072 0.000 2.407 234 V HA -0.218 3.902 4.120 0.000 0.000 0.248 234 V C 2.428 178.461 176.094 -0.101 0.000 1.055 234 V CA 1.439 63.685 62.300 -0.091 0.000 1.049 234 V CB -0.345 31.439 31.823 -0.065 0.000 0.662 234 V HN 0.176 nan 8.190 nan 0.000 0.455 235 K N -0.227 120.126 120.400 -0.080 0.000 2.057 235 K HA -0.175 4.145 4.320 0.000 0.000 0.206 235 K C 2.171 178.720 176.600 -0.085 0.000 1.050 235 K CA 1.869 58.109 56.287 -0.078 0.000 0.935 235 K CB -0.246 32.218 32.500 -0.059 0.000 0.715 235 K HN 0.489 nan 8.250 nan 0.000 0.439 236 T N 1.836 116.341 114.554 -0.081 0.000 2.788 236 T HA -0.108 4.243 4.350 0.000 0.000 0.268 236 T C 1.762 176.394 174.700 -0.115 0.000 1.044 236 T CA 1.114 63.167 62.100 -0.078 0.000 1.139 236 T CB -0.067 68.763 68.868 -0.064 0.000 0.867 236 T HN 0.160 nan 8.240 nan 0.000 0.454 237 L N 0.122 121.236 121.223 -0.182 0.000 2.093 237 L HA 0.001 4.341 4.340 0.000 0.000 0.208 237 L C 2.355 179.102 176.870 -0.205 0.000 1.085 237 L CA 0.596 55.246 54.840 -0.316 0.000 0.755 237 L CB -0.463 41.332 42.059 -0.439 0.000 0.904 237 L HN 0.207 nan 8.230 nan 0.000 0.435 238 L N -0.398 120.730 121.223 -0.159 0.000 2.005 238 L HA -0.077 4.263 4.340 0.000 0.000 0.207 238 L C 1.021 177.792 176.870 -0.165 0.000 1.072 238 L CA 1.523 56.266 54.840 -0.161 0.000 0.744 238 L CB -0.502 41.472 42.059 -0.141 0.000 0.895 238 L HN 0.166 nan 8.230 nan 0.000 0.433 242 K N 1.718 122.028 120.400 -0.151 0.000 2.044 242 K HA -0.122 4.198 4.320 0.000 0.000 0.210 242 K C 2.130 178.760 176.600 0.049 0.000 1.049 242 K CA 1.849 58.088 56.287 -0.081 0.000 0.927 242 K CB -0.125 32.284 32.500 -0.151 0.000 0.713 242 K HN 0.218 nan 8.250 nan 0.000 0.443 243 K N 1.413 121.828 120.400 0.025 0.000 2.103 243 K HA -0.136 4.184 4.320 0.000 0.000 0.207 243 K C 1.995 178.623 176.600 0.046 0.000 1.048 243 K CA 1.071 57.380 56.287 0.037 0.000 0.930 243 K CB -0.125 32.392 32.500 0.029 0.000 0.716 243 K HN 0.036 nan 8.250 nan 0.000 0.444 244 L N 0.366 121.621 121.223 0.053 0.000 2.083 244 L HA -0.144 4.196 4.340 0.000 0.000 0.209 244 L C 1.811 178.711 176.870 0.049 0.000 1.083 244 L CA 1.084 55.948 54.840 0.041 0.000 0.752 244 L CB -0.118 41.959 42.059 0.029 0.000 0.899 244 L HN 0.233 nan 8.230 nan 0.000 0.433 245 L N -0.806 120.470 121.223 0.089 0.000 2.628 245 L HA 0.192 4.532 4.340 0.000 0.000 0.229 245 L C 0.410 177.321 176.870 0.068 0.000 1.137 245 L CA -0.275 54.616 54.840 0.085 0.000 0.909 245 L CB 0.331 42.474 42.059 0.141 0.000 1.137 245 L HN 0.202 nan 8.230 nan 0.000 0.470 246 L N 0.000 121.262 121.223 0.065 0.000 2.949 246 L HA 0.000 4.340 4.340 0.000 0.000 0.249 246 L CA 0.000 54.868 54.840 0.047 0.000 0.813 246 L CB 0.000 42.092 42.059 0.054 0.000 0.961 246 L HN 0.000 nan 8.230 nan 0.000 0.502