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 3pxv_1_C DATA FIRST_RESID 3 DATA SEQUENCE NETLKVIAER YSCRDFKNEX PSDELLQAIA EAAIQAPSGX NRQAWRVIVV DATA SEQUENCE KNKELXQEXE AEGLAYLAGX EDQSSYNRIX ERGGRLFYGA PCXIVVPIDP DATA SEQUENCE TQYGPALVDC GILCQTIALA ATSLGIANIX CGYTGLAFAS GLRAEEFSKR DATA SEQUENCE LGFPEGYAFG CSVLLGHANT TKPPHVPDKD KITYVE 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.512 175.510 0.003 0.000 1.280 3 N CA 0.000 53.052 53.050 0.003 0.000 0.885 3 N CB 0.000 38.489 38.487 0.004 0.000 1.341 4 E N -0.687 119.515 120.200 0.004 0.000 2.110 4 E HA -0.107 4.244 4.350 0.000 0.000 0.193 4 E C 0.647 177.250 176.600 0.004 0.000 0.988 4 E CA 2.054 58.456 56.400 0.004 0.000 0.804 4 E CB -0.257 29.446 29.700 0.005 0.000 0.745 4 E HN 0.659 nan 8.360 nan 0.000 0.458 5 T N 1.614 116.170 114.554 0.003 0.000 2.737 5 T HA -0.087 4.263 4.350 0.000 0.000 0.265 5 T C 1.968 176.669 174.700 0.002 0.000 1.038 5 T CA 0.755 62.856 62.100 0.002 0.000 1.144 5 T CB -0.158 68.711 68.868 0.001 0.000 0.866 5 T HN 0.095 nan 8.240 nan 0.000 0.434 6 L N 0.879 122.104 121.223 0.003 0.000 2.201 6 L HA -0.075 4.265 4.340 0.000 0.000 0.212 6 L C 3.207 180.078 176.870 0.001 0.000 1.105 6 L CA 1.456 56.297 54.840 0.002 0.000 0.775 6 L CB -0.786 41.275 42.059 0.003 0.000 0.913 6 L HN 0.311 nan 8.230 nan 0.000 0.440 7 K N -0.040 120.361 120.400 0.002 0.000 2.103 7 K HA -0.044 4.276 4.320 0.000 0.000 0.204 7 K C 1.970 178.574 176.600 0.007 0.000 1.052 7 K CA 1.526 57.815 56.287 0.002 0.000 0.945 7 K CB -1.179 31.323 32.500 0.003 0.000 0.722 7 K HN 0.111 nan 8.250 nan 0.000 0.443 8 V N 1.261 121.180 119.914 0.009 0.000 2.407 8 V HA -0.194 3.926 4.120 0.000 0.000 0.248 8 V C 2.429 178.530 176.094 0.011 0.000 1.055 8 V CA 1.727 64.035 62.300 0.013 0.000 1.049 8 V CB -0.363 31.465 31.823 0.008 0.000 0.662 8 V HN 0.537 nan 8.190 nan 0.000 0.455 9 I N 0.255 120.828 120.570 0.006 0.000 2.286 9 I HA -0.211 3.960 4.170 0.000 0.000 0.248 9 I C 2.522 178.641 176.117 0.004 0.000 1.115 9 I CA 1.498 62.801 61.300 0.006 0.000 1.392 9 I CB -0.449 37.553 38.000 0.004 0.000 1.065 9 I HN 0.301 nan 8.210 nan 0.000 0.418 10 A N 0.686 123.504 122.820 -0.003 0.000 2.016 10 A HA -0.152 4.168 4.320 0.000 0.000 0.217 10 A C 2.158 179.734 177.584 -0.013 0.000 1.162 10 A CA 1.331 53.356 52.037 -0.020 0.000 0.662 10 A CB -0.407 18.581 19.000 -0.021 0.000 0.812 10 A HN 0.624 nan 8.150 nan 0.000 0.450 11 E N -0.612 119.598 120.200 0.016 0.000 2.431 11 E HA 0.047 4.397 4.350 0.000 0.000 0.200 11 E C 1.075 177.747 176.600 0.121 0.000 0.995 11 E CA -0.645 55.782 56.400 0.045 0.000 0.915 11 E CB -0.327 29.396 29.700 0.040 0.000 0.930 11 E HN 0.396 nan 8.360 nan 0.000 0.496 12 R N 1.449 122.001 120.500 0.086 0.000 2.537 12 R HA -0.041 4.299 4.340 0.000 0.000 0.281 12 R C -1.089 175.296 176.300 0.141 0.000 0.988 12 R CA 0.441 56.588 56.100 0.079 0.000 1.077 12 R CB 0.149 30.460 30.300 0.019 0.000 0.932 12 R HN 0.211 nan 8.270 nan 0.000 0.409 13 Y N -0.294 119.998 120.300 -0.014 0.000 2.634 13 Y HA 0.442 4.993 4.550 0.000 0.000 0.340 13 Y C -1.002 174.888 175.900 -0.015 0.000 1.058 13 Y CA -1.269 56.822 58.100 -0.015 0.000 1.081 13 Y CB 1.081 39.517 38.460 -0.040 0.000 1.295 13 Y HN 0.333 nan 8.280 nan 0.000 0.487 14 S N 1.704 117.402 115.700 -0.004 0.000 2.400 14 S HA 0.223 4.693 4.470 0.000 0.000 0.295 14 S C -0.514 174.011 174.600 -0.124 0.000 1.113 14 S CA -0.622 57.521 58.200 -0.095 0.000 1.064 14 S CB -0.298 62.896 63.200 -0.011 0.000 0.990 14 S HN 0.832 nan 8.310 nan 0.000 0.502 15 C N 5.701 124.794 119.300 -0.345 0.000 2.499 15 C HA 0.406 4.867 4.460 0.000 0.000 0.386 15 C C 1.037 175.807 174.990 -0.367 0.000 1.293 15 C CA -0.478 58.322 59.018 -0.362 0.000 1.884 15 C CB -0.754 26.548 27.740 -0.731 0.000 2.509 15 C HN 0.912 nan 8.230 nan 0.000 0.566 16 R N 2.951 123.225 120.500 -0.377 0.000 2.727 16 R HA 0.259 4.599 4.340 0.000 0.000 0.410 16 R C -1.013 175.164 176.300 -0.205 0.000 1.101 16 R CA -0.037 55.711 56.100 -0.588 0.000 1.045 16 R CB 0.129 29.896 30.300 -0.889 0.000 1.380 16 R HN 0.743 nan 8.270 nan 0.000 0.587 17 D N 0.380 120.673 120.400 -0.178 0.000 2.474 17 D HA 0.112 4.752 4.640 0.000 0.000 0.234 17 D C -1.174 175.072 176.300 -0.090 0.000 1.323 17 D CA -0.320 53.674 54.000 -0.011 0.000 0.915 17 D CB 0.082 40.866 40.800 -0.025 0.000 1.487 17 D HN -0.122 nan 8.370 nan 0.000 0.524 18 F N 1.415 121.442 119.950 0.129 0.000 2.399 18 F HA 0.478 5.005 4.527 0.000 0.000 0.328 18 F C 1.429 177.291 175.800 0.103 0.000 1.084 18 F CA -0.507 57.561 58.000 0.112 0.000 1.053 18 F CB 1.274 40.341 39.000 0.111 0.000 1.209 18 F HN -0.184 nan 8.300 nan 0.000 0.502 19 K N 1.602 122.182 120.400 0.299 0.000 2.126 19 K HA 0.124 4.444 4.320 0.000 0.000 0.257 19 K C 0.894 177.616 176.600 0.202 0.000 1.007 19 K CA -0.526 55.885 56.287 0.205 0.000 0.928 19 K CB 0.600 33.207 32.500 0.179 0.000 1.013 19 K HN 0.625 nan 8.250 nan 0.000 0.473 20 N N 1.161 119.946 118.700 0.141 0.000 2.457 20 N HA -0.099 4.641 4.740 0.000 0.000 0.180 20 N C -0.237 175.331 175.510 0.097 0.000 1.050 20 N CA 0.668 53.783 53.050 0.109 0.000 0.906 20 N CB 0.100 38.636 38.487 0.081 0.000 0.968 20 N HN 0.448 nan 8.380 nan 0.000 0.445 24 S N -0.132 115.601 115.700 0.055 0.000 2.566 24 S HA 0.048 4.518 4.470 0.000 0.000 0.280 24 S C 0.684 175.295 174.600 0.019 0.000 1.343 24 S CA 0.143 58.366 58.200 0.039 0.000 1.036 24 S CB 0.566 63.792 63.200 0.044 0.000 0.866 24 S HN 0.385 nan 8.310 nan 0.000 0.526 25 D N 1.004 121.413 120.400 0.014 0.000 2.182 25 D HA -0.144 4.496 4.640 0.000 0.000 0.201 25 D C 1.723 178.026 176.300 0.005 0.000 0.986 25 D CA 1.568 55.572 54.000 0.007 0.000 0.847 25 D CB -0.245 40.560 40.800 0.008 0.000 0.942 25 D HN 0.892 nan 8.370 nan 0.000 0.467 26 E N 0.152 120.358 120.200 0.010 0.000 2.077 26 E HA -0.136 4.214 4.350 0.000 0.000 0.193 26 E C 2.328 178.932 176.600 0.006 0.000 0.989 26 E CA 0.508 56.913 56.400 0.009 0.000 0.800 26 E CB -0.014 29.695 29.700 0.014 0.000 0.746 26 E HN 0.227 nan 8.360 nan 0.000 0.452 27 L N 0.492 121.720 121.223 0.009 0.000 2.056 27 L HA -0.188 4.153 4.340 0.000 0.000 0.207 27 L C 2.573 179.433 176.870 -0.016 0.000 1.078 27 L CA 0.790 55.630 54.840 0.001 0.000 0.749 27 L CB -0.324 41.739 42.059 0.007 0.000 0.901 27 L HN 0.233 nan 8.230 nan 0.000 0.433 28 L N -0.674 120.538 121.223 -0.019 0.000 2.083 28 L HA -0.242 4.098 4.340 0.000 0.000 0.209 28 L C 2.664 179.519 176.870 -0.025 0.000 1.083 28 L CA 1.044 55.867 54.840 -0.029 0.000 0.752 28 L CB -0.447 41.596 42.059 -0.027 0.000 0.899 28 L HN 0.301 nan 8.230 nan 0.000 0.433 29 Q N 0.262 120.053 119.800 -0.015 0.000 2.119 29 Q HA -0.124 4.216 4.340 0.000 0.000 0.201 29 Q C 2.190 178.181 176.000 -0.015 0.000 0.972 29 Q CA 1.835 57.631 55.803 -0.012 0.000 0.847 29 Q CB -0.201 28.534 28.738 -0.004 0.000 0.903 29 Q HN 0.420 nan 8.270 nan 0.000 0.433 30 A N 0.054 122.866 122.820 -0.014 0.000 1.933 30 A HA -0.116 4.204 4.320 0.000 0.000 0.218 30 A C 2.075 179.643 177.584 -0.026 0.000 1.175 30 A CA 1.448 53.476 52.037 -0.015 0.000 0.628 30 A CB -0.628 18.366 19.000 -0.009 0.000 0.814 30 A HN 0.472 nan 8.150 nan 0.000 0.444 31 I N -0.555 119.994 120.570 -0.035 0.000 2.286 31 I HA -0.180 3.990 4.170 0.000 0.000 0.245 31 I C 2.907 178.987 176.117 -0.063 0.000 1.104 31 I CA 0.879 62.149 61.300 -0.050 0.000 1.397 31 I CB -0.297 37.669 38.000 -0.056 0.000 1.072 31 I HN 0.330 nan 8.210 nan 0.000 0.417 32 A N 0.527 123.315 122.820 -0.054 0.000 1.930 32 A HA -0.240 4.080 4.320 0.000 0.000 0.217 32 A C 2.209 179.763 177.584 -0.050 0.000 1.175 32 A CA 1.894 53.896 52.037 -0.058 0.000 0.627 32 A CB -0.463 18.514 19.000 -0.037 0.000 0.815 32 A HN 0.386 nan 8.150 nan 0.000 0.443 33 E N 0.409 120.590 120.200 -0.032 0.000 2.106 33 E HA -0.035 4.315 4.350 0.000 0.000 0.192 33 E C 1.923 178.507 176.600 -0.028 0.000 0.984 33 E CA 1.525 57.914 56.400 -0.019 0.000 0.806 33 E CB -0.429 29.265 29.700 -0.010 0.000 0.750 33 E HN 0.458 nan 8.360 nan 0.000 0.458 34 A N 0.778 123.572 122.820 -0.043 0.000 1.897 34 A HA 0.094 4.414 4.320 0.000 0.000 0.215 34 A C 2.456 179.988 177.584 -0.087 0.000 1.181 34 A CA 1.715 53.721 52.037 -0.051 0.000 0.620 34 A CB -1.031 17.939 19.000 -0.050 0.000 0.821 34 A HN 0.370 nan 8.150 nan 0.000 0.443 35 A N 1.114 123.858 122.820 -0.127 0.000 1.884 35 A HA -0.216 4.104 4.320 0.000 0.000 0.219 35 A C 2.058 179.470 177.584 -0.287 0.000 1.197 35 A CA 1.887 53.785 52.037 -0.231 0.000 0.637 35 A CB -1.050 17.796 19.000 -0.255 0.000 0.827 35 A HN 1.098 nan 8.150 nan 0.000 0.450 36 I N -3.160 117.318 120.570 -0.154 0.000 3.241 36 I HA -0.116 4.054 4.170 0.000 0.000 0.280 36 I C 1.463 177.645 176.117 0.108 0.000 1.320 36 I CA 1.321 62.626 61.300 0.009 0.000 1.413 36 I CB -0.373 37.707 38.000 0.134 0.000 1.060 36 I HN 0.320 nan 8.210 nan 0.000 0.500 37 Q N 1.693 121.505 119.800 0.020 0.000 2.320 37 Q HA 0.396 4.736 4.340 0.000 0.000 0.201 37 Q C 0.767 176.793 176.000 0.043 0.000 0.910 37 Q CA -0.142 55.687 55.803 0.043 0.000 0.946 37 Q CB 0.490 29.235 28.738 0.013 0.000 1.062 37 Q HN 0.665 nan 8.270 nan 0.000 0.503 38 A N 2.827 125.661 122.820 0.023 0.000 2.440 38 A HA 0.338 4.659 4.320 0.000 0.000 0.251 38 A C -2.104 175.573 177.584 0.155 0.000 1.089 38 A CA -1.153 50.898 52.037 0.023 0.000 0.779 38 A CB -0.041 18.883 19.000 -0.128 0.000 1.022 38 A HN 0.030 nan 8.150 nan 0.000 0.492 39 P HA 0.354 nan 4.420 nan 0.000 0.274 39 P C -0.481 176.919 177.300 0.168 0.000 1.237 39 P CA -0.149 63.022 63.100 0.119 0.000 0.793 39 P CB 1.221 32.959 31.700 0.062 0.000 0.977 40 S N -0.618 115.165 115.700 0.139 0.000 2.564 40 S HA 0.683 5.153 4.470 0.000 0.000 0.274 40 S C 0.263 174.886 174.600 0.037 0.000 1.124 40 S CA -0.694 57.579 58.200 0.122 0.000 0.869 40 S CB 1.190 64.467 63.200 0.129 0.000 1.105 40 S HN 0.601 nan 8.310 nan 0.000 0.472 44 R N 0.457 120.868 120.500 -0.149 0.000 2.148 44 R HA 0.040 4.380 4.340 0.000 0.000 0.227 44 R C -0.020 176.058 176.300 -0.369 0.000 1.103 44 R CA 1.071 57.051 56.100 -0.199 0.000 0.983 44 R CB -0.470 29.738 30.300 -0.154 0.000 0.874 44 R HN 0.284 nan 8.270 nan 0.000 0.451 45 Q N -0.038 119.418 119.800 -0.575 0.000 2.435 45 Q HA -0.179 4.161 4.340 0.000 0.000 0.312 45 Q C -0.444 174.877 176.000 -1.132 0.000 1.333 45 Q CA 0.277 55.273 55.803 -1.345 0.000 0.883 45 Q CB -1.385 26.632 28.738 -1.202 0.000 1.170 45 Q HN 0.625 nan 8.270 nan 0.000 0.443 46 A N 1.050 123.456 122.820 -0.691 0.000 3.029 46 A HA 0.286 4.606 4.320 0.000 0.000 0.251 46 A C 0.046 177.559 177.584 -0.118 0.000 1.749 46 A CA -0.106 51.749 52.037 -0.304 0.000 1.386 46 A CB -0.659 18.189 19.000 -0.255 0.000 1.043 46 A HN 0.540 nan 8.150 nan 0.000 0.638 47 W N -1.104 120.256 121.300 0.099 0.000 2.959 47 W HA 0.741 5.401 4.660 0.000 0.000 0.358 47 W C -0.974 175.568 176.519 0.039 0.000 1.228 47 W CA -1.125 56.262 57.345 0.070 0.000 1.183 47 W CB 0.715 30.143 29.460 -0.054 0.000 1.467 47 W HN 0.025 nan 8.180 nan 0.000 0.578 48 R N 0.360 121.102 120.500 0.404 0.000 2.799 48 R HA 0.612 4.952 4.340 0.000 0.000 0.270 48 R C -1.504 174.854 176.300 0.097 0.000 1.010 48 R CA -1.228 55.010 56.100 0.229 0.000 0.916 48 R CB 2.250 32.563 30.300 0.022 0.000 1.228 48 R HN 0.356 nan 8.270 nan 0.000 0.469 49 V N 3.268 123.214 119.914 0.052 0.000 2.325 49 V HA 0.446 4.566 4.120 0.000 0.000 0.280 49 V C -0.143 175.950 176.094 -0.002 0.000 1.016 49 V CA -0.468 61.811 62.300 -0.036 0.000 0.818 49 V CB 1.147 32.921 31.823 -0.081 0.000 1.019 49 V HN 0.487 nan 8.190 nan 0.000 0.434 50 I N 5.467 126.042 120.570 0.008 0.000 2.359 50 I HA 0.336 4.506 4.170 0.000 0.000 0.284 50 I C -0.179 175.953 176.117 0.025 0.000 1.018 50 I CA -0.700 60.629 61.300 0.049 0.000 1.173 50 I CB 1.801 39.879 38.000 0.131 0.000 1.326 50 I HN 0.224 nan 8.210 nan 0.000 0.462 51 V N 7.679 127.598 119.914 0.008 0.000 2.387 51 V HA 0.119 4.239 4.120 0.000 0.000 0.260 51 V C 0.339 176.430 176.094 -0.006 0.000 1.054 51 V CA -0.375 61.917 62.300 -0.013 0.000 0.967 51 V CB 1.075 32.887 31.823 -0.019 0.000 1.036 51 V HN 0.379 nan 8.190 nan 0.000 0.481 52 V N 6.528 126.430 119.914 -0.020 0.000 2.364 52 V HA 0.307 4.427 4.120 0.000 0.000 0.272 52 V C 0.778 176.850 176.094 -0.038 0.000 1.036 52 V CA -0.360 61.928 62.300 -0.020 0.000 0.880 52 V CB 1.090 32.895 31.823 -0.030 0.000 0.991 52 V HN 0.865 nan 8.190 nan 0.000 0.460 53 K N 2.372 122.760 120.400 -0.021 0.000 2.374 53 K HA 0.183 4.504 4.320 0.000 0.000 0.202 53 K C 0.737 177.331 176.600 -0.011 0.000 1.040 53 K CA -0.210 56.064 56.287 -0.021 0.000 1.085 53 K CB 0.390 32.882 32.500 -0.012 0.000 0.873 53 K HN 0.530 nan 8.250 nan 0.000 0.539 54 N N 2.550 121.247 118.700 -0.005 0.000 2.399 54 N HA -0.019 4.721 4.740 0.000 0.000 0.259 54 N C 0.485 175.998 175.510 0.006 0.000 1.160 54 N CA 0.373 53.426 53.050 0.005 0.000 0.946 54 N CB 0.888 39.383 38.487 0.013 0.000 1.156 54 N HN 0.104 nan 8.380 nan 0.000 0.489 55 K N 2.928 123.334 120.400 0.010 0.000 2.026 55 K HA -0.215 4.106 4.320 0.000 0.000 0.208 55 K C 1.325 177.938 176.600 0.022 0.000 1.048 55 K CA 1.365 57.661 56.287 0.016 0.000 0.929 55 K CB 0.100 32.610 32.500 0.017 0.000 0.713 55 K HN 0.517 nan 8.250 nan 0.000 0.439 56 E N 1.147 121.359 120.200 0.021 0.000 2.085 56 E HA -0.175 4.175 4.350 0.000 0.000 0.194 56 E C 0.828 177.448 176.600 0.033 0.000 0.994 56 E CA 0.805 57.220 56.400 0.025 0.000 0.801 56 E CB -0.374 29.340 29.700 0.023 0.000 0.743 56 E HN 0.207 nan 8.360 nan 0.000 0.453 63 A N 1.200 123.910 122.820 -0.183 0.000 1.898 63 A HA -0.158 4.162 4.320 0.000 0.000 0.216 63 A C 1.936 179.477 177.584 -0.072 0.000 1.181 63 A CA 1.967 53.943 52.037 -0.102 0.000 0.620 63 A CB -0.495 18.473 19.000 -0.053 0.000 0.819 63 A HN 0.284 nan 8.150 nan 0.000 0.442 64 E N -0.070 120.098 120.200 -0.054 0.000 2.106 64 E HA -0.041 4.309 4.350 0.000 0.000 0.192 64 E C 1.960 178.545 176.600 -0.025 0.000 0.984 64 E CA 1.454 57.852 56.400 -0.003 0.000 0.806 64 E CB -0.642 29.113 29.700 0.092 0.000 0.750 64 E HN 0.427 nan 8.360 nan 0.000 0.458 65 G N 0.368 109.106 108.800 -0.103 0.000 2.402 65 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 65 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 65 G C 1.597 176.460 174.900 -0.061 0.000 1.162 65 G CA 0.634 45.675 45.100 -0.097 0.000 0.777 65 G HN 0.277 nan 8.290 nan 0.000 0.539 66 L N 0.671 121.836 121.223 -0.096 0.000 2.042 66 L HA -0.102 4.238 4.340 0.000 0.000 0.210 66 L C 3.380 180.256 176.870 0.010 0.000 1.076 66 L CA 1.121 55.950 54.840 -0.019 0.000 0.749 66 L CB -0.292 41.761 42.059 -0.009 0.000 0.893 66 L HN 0.324 nan 8.230 nan 0.000 0.432 67 A N -1.260 121.550 122.820 -0.016 0.000 2.019 67 A HA -0.278 4.042 4.320 0.000 0.000 0.219 67 A C 2.101 179.667 177.584 -0.030 0.000 1.164 67 A CA 1.322 53.332 52.037 -0.046 0.000 0.644 67 A CB -0.743 18.242 19.000 -0.026 0.000 0.805 67 A HN 0.508 nan 8.150 nan 0.000 0.449 68 Y N 0.346 120.590 120.300 -0.092 0.000 2.263 68 Y HA -0.070 4.480 4.550 0.000 0.000 0.292 68 Y C 1.906 177.751 175.900 -0.091 0.000 1.130 68 Y CA 1.639 59.692 58.100 -0.079 0.000 1.179 68 Y CB -0.142 38.283 38.460 -0.059 0.000 0.998 68 Y HN 0.221 nan 8.280 nan 0.000 0.532 69 L N -0.601 120.610 121.223 -0.021 0.000 2.027 69 L HA -0.156 4.184 4.340 0.000 0.000 0.206 69 L C 2.744 179.512 176.870 -0.170 0.000 1.074 69 L CA 1.095 55.894 54.840 -0.068 0.000 0.745 69 L CB -1.027 41.052 42.059 0.033 0.000 0.898 69 L HN 0.263 nan 8.230 nan 0.000 0.433 70 A N 0.227 122.851 122.820 -0.327 0.000 2.024 70 A HA -0.001 4.320 4.320 0.000 0.000 0.220 70 A C 1.518 178.855 177.584 -0.412 0.000 1.164 70 A CA 1.278 52.886 52.037 -0.715 0.000 0.643 70 A CB -1.084 17.386 19.000 -0.885 0.000 0.806 70 A HN 0.403 nan 8.150 nan 0.000 0.451 74 D N 1.223 121.606 120.400 -0.029 0.000 2.365 74 D HA 0.247 4.887 4.640 0.000 0.000 0.237 74 D C 0.734 177.040 176.300 0.009 0.000 1.190 74 D CA -0.142 53.856 54.000 -0.003 0.000 0.867 74 D CB 1.301 42.107 40.800 0.010 0.000 1.050 74 D HN 0.209 nan 8.370 nan 0.000 0.491 75 Q N 2.104 121.920 119.800 0.026 0.000 2.444 75 Q HA 0.005 4.345 4.340 0.000 0.000 0.206 75 Q C 1.428 177.493 176.000 0.108 0.000 0.948 75 Q CA 0.115 55.962 55.803 0.074 0.000 0.946 75 Q CB 0.257 29.044 28.738 0.082 0.000 1.027 75 Q HN 0.446 nan 8.270 nan 0.000 0.513 76 S N 0.514 116.258 115.700 0.074 0.000 2.359 76 S HA -0.153 4.317 4.470 0.000 0.000 0.224 76 S C 2.014 176.666 174.600 0.086 0.000 1.035 76 S CA 1.442 59.685 58.200 0.072 0.000 1.018 76 S CB -0.136 63.101 63.200 0.061 0.000 0.876 76 S HN 0.363 nan 8.310 nan 0.000 0.448 77 S N -0.239 115.521 115.700 0.100 0.000 2.368 77 S HA -0.093 4.377 4.470 0.000 0.000 0.224 77 S C 1.688 176.342 174.600 0.090 0.000 1.029 77 S CA 0.990 59.262 58.200 0.119 0.000 0.988 77 S CB -0.431 62.843 63.200 0.124 0.000 0.838 77 S HN 0.620 nan 8.310 nan 0.000 0.462 78 Y N 2.979 123.262 120.300 -0.028 0.000 2.114 78 Y HA -0.112 4.438 4.550 0.000 0.000 0.284 78 Y C 2.095 177.989 175.900 -0.010 0.000 1.143 78 Y CA 2.065 60.137 58.100 -0.047 0.000 1.135 78 Y CB -0.734 37.688 38.460 -0.062 0.000 0.980 78 Y HN 0.275 nan 8.280 nan 0.000 0.499 79 N N 0.414 119.079 118.700 -0.060 0.000 2.104 79 N HA -0.244 4.496 4.740 0.000 0.000 0.190 79 N C 2.222 177.669 175.510 -0.105 0.000 1.024 79 N CA 2.179 55.157 53.050 -0.119 0.000 0.853 79 N CB -0.688 37.806 38.487 0.012 0.000 1.008 79 N HN 0.553 nan 8.380 nan 0.000 0.424 80 R N 1.322 121.807 120.500 -0.025 0.000 2.091 80 R HA -0.041 4.300 4.340 0.000 0.000 0.238 80 R C 1.493 177.804 176.300 0.018 0.000 1.136 80 R CA 0.891 57.006 56.100 0.024 0.000 0.959 80 R CB -1.136 29.216 30.300 0.087 0.000 0.856 80 R HN 0.087 nan 8.270 nan 0.000 0.437 84 R N 0.285 120.816 120.500 0.051 0.000 2.313 84 R HA 0.191 4.532 4.340 0.000 0.000 0.199 84 R C 1.072 177.449 176.300 0.129 0.000 0.958 84 R CA 1.085 57.253 56.100 0.114 0.000 1.047 84 R CB 0.641 31.082 30.300 0.234 0.000 0.955 84 R HN 0.267 nan 8.270 nan 0.000 0.481 85 G N -2.052 106.787 108.800 0.065 0.000 2.227 85 G HA2 -0.135 3.825 3.960 0.000 0.000 0.168 85 G HA3 -0.135 3.825 3.960 0.000 0.000 0.168 85 G C 0.676 175.587 174.900 0.018 0.000 1.006 85 G CA -0.364 44.770 45.100 0.057 0.000 0.684 85 G HN 0.486 nan 8.290 nan 0.000 0.489 86 G N -0.572 108.213 108.800 -0.025 0.000 2.143 86 G HA2 -0.236 3.725 3.960 0.000 0.000 0.248 86 G HA3 -0.236 3.725 3.960 0.000 0.000 0.248 86 G C 0.170 175.013 174.900 -0.094 0.000 0.991 86 G CA 0.974 46.026 45.100 -0.080 0.000 0.689 86 G HN 0.991 nan 8.290 nan 0.000 0.522 87 R N -0.793 119.646 120.500 -0.102 0.000 2.393 87 R HA 0.561 4.901 4.340 0.000 0.000 0.315 87 R C 1.043 177.104 176.300 -0.398 0.000 0.952 87 R CA -0.977 55.014 56.100 -0.183 0.000 0.842 87 R CB 1.299 31.558 30.300 -0.069 0.000 1.163 87 R HN 0.075 nan 8.270 nan 0.000 0.450 88 L N 2.303 123.243 121.223 -0.471 0.000 2.141 88 L HA -0.003 4.337 4.340 0.000 0.000 0.209 88 L C 0.676 177.217 176.870 -0.548 0.000 1.094 88 L CA 1.815 56.326 54.840 -0.548 0.000 0.763 88 L CB 0.079 41.753 42.059 -0.642 0.000 0.908 88 L HN 0.607 nan 8.230 nan 0.000 0.437 89 F N -2.431 117.289 119.950 -0.384 0.000 2.639 89 F HA 0.254 4.781 4.527 0.000 0.000 0.302 89 F C 0.128 175.892 175.800 -0.059 0.000 1.097 89 F CA -1.465 56.390 58.000 -0.241 0.000 1.294 89 F CB -1.158 37.757 39.000 -0.141 0.000 1.027 89 F HN -0.064 nan 8.300 nan 0.000 0.550 90 Y N 0.053 120.514 120.300 0.268 0.000 3.396 90 Y HA -0.140 4.410 4.550 0.000 0.000 0.214 90 Y C 1.683 177.790 175.900 0.345 0.000 1.203 90 Y CA 0.323 58.601 58.100 0.297 0.000 1.401 90 Y CB -1.937 36.761 38.460 0.397 0.000 1.409 90 Y HN 0.387 nan 8.280 nan 0.000 0.594 91 G N -1.918 107.056 108.800 0.290 0.000 2.159 91 G HA2 -0.044 3.917 3.960 0.000 0.000 0.256 91 G HA3 -0.044 3.917 3.960 0.000 0.000 0.256 91 G C 0.482 175.480 174.900 0.163 0.000 0.977 91 G CA -0.008 45.227 45.100 0.225 0.000 0.652 91 G HN 1.610 nan 8.290 nan 0.000 0.531 92 A N 0.722 123.542 122.820 0.001 0.000 2.540 92 A HA 0.567 4.887 4.320 0.000 0.000 0.239 92 A C 0.108 177.592 177.584 -0.167 0.000 1.061 92 A CA 0.140 51.939 52.037 -0.397 0.000 0.758 92 A CB 0.489 18.960 19.000 -0.882 0.000 0.991 92 A HN 0.239 nan 8.150 nan 0.000 0.502 93 P HA 0.113 nan 4.420 nan 0.000 0.245 93 P C 0.208 177.450 177.300 -0.096 0.000 1.203 93 P CA 0.837 63.898 63.100 -0.065 0.000 0.792 93 P CB -0.387 31.304 31.700 -0.015 0.000 0.997 97 V N 6.532 126.457 119.914 0.017 0.000 2.427 97 V HA 0.412 4.532 4.120 0.000 0.000 0.286 97 V C -0.075 176.013 176.094 -0.010 0.000 1.034 97 V CA -0.579 61.778 62.300 0.095 0.000 0.893 97 V CB 1.931 33.930 31.823 0.294 0.000 0.982 97 V HN 0.410 nan 8.190 nan 0.000 0.452 98 V N 7.802 127.624 119.914 -0.153 0.000 2.266 98 V HA 0.323 4.443 4.120 0.000 0.000 0.271 98 V C -2.094 173.782 176.094 -0.363 0.000 1.032 98 V CA -1.550 60.610 62.300 -0.233 0.000 0.806 98 V CB 1.280 32.943 31.823 -0.267 0.000 1.052 98 V HN 0.735 nan 8.190 nan 0.000 0.449 99 P HA 0.490 nan 4.420 nan 0.000 0.274 99 P C -0.546 176.633 177.300 -0.202 0.000 1.237 99 P CA -0.142 62.608 63.100 -0.584 0.000 0.793 99 P CB 1.831 32.821 31.700 -1.184 0.000 0.977 100 I N -2.854 117.553 120.570 -0.273 0.000 3.095 100 I HA 0.523 4.693 4.170 0.000 0.000 0.310 100 I C -0.834 174.748 176.117 -0.892 0.000 1.196 100 I CA -1.237 59.827 61.300 -0.393 0.000 0.985 100 I CB 2.363 40.198 38.000 -0.275 0.000 1.250 100 I HN 0.023 nan 8.210 nan 0.000 0.446 101 D N 4.996 124.715 120.400 -1.135 0.000 2.352 101 D HA 0.262 4.902 4.640 0.000 0.000 0.245 101 D C -1.655 174.290 176.300 -0.592 0.000 1.224 101 D CA -2.156 51.189 54.000 -1.090 0.000 0.879 101 D CB 1.427 41.716 40.800 -0.851 0.000 1.057 101 D HN 0.379 nan 8.370 nan 0.000 0.491 102 P HA -0.080 nan 4.420 nan 0.000 0.233 102 P C 1.035 177.884 177.300 -0.752 0.000 1.167 102 P CA 0.714 63.548 63.100 -0.443 0.000 0.770 102 P CB -0.040 31.495 31.700 -0.274 0.000 0.837 103 T N -4.293 109.867 114.554 -0.657 0.000 3.113 103 T HA 0.032 4.383 4.350 0.000 0.000 0.256 103 T C 1.425 175.721 174.700 -0.674 0.000 1.131 103 T CA 0.468 62.106 62.100 -0.770 0.000 1.074 103 T CB -0.518 68.178 68.868 -0.287 0.000 0.944 103 T HN 0.038 nan 8.240 nan 0.000 0.516 104 Q N 0.177 119.672 119.800 -0.509 0.000 2.220 104 Q HA 0.199 4.539 4.340 0.000 0.000 0.205 104 Q C -0.105 175.827 176.000 -0.114 0.000 0.865 104 Q CA -0.386 55.293 55.803 -0.206 0.000 0.960 104 Q CB -0.163 28.463 28.738 -0.187 0.000 1.097 104 Q HN 0.637 nan 8.270 nan 0.000 0.493 105 Y N 0.547 120.800 120.300 -0.078 0.000 1.405 105 Y HA -0.468 4.082 4.550 0.001 0.000 0.120 105 Y C 2.088 177.957 175.900 -0.052 0.000 0.614 105 Y CA 1.551 59.616 58.100 -0.058 0.000 0.591 105 Y CB -1.766 36.670 38.460 -0.040 0.000 0.558 105 Y HN 0.280 nan 8.280 nan 0.000 0.819 106 G N -0.227 108.671 108.800 0.164 0.000 2.446 106 G HA2 -0.148 3.813 3.960 0.000 0.000 0.217 106 G HA3 -0.148 3.813 3.960 0.000 0.000 0.217 106 G C -0.847 174.074 174.900 0.034 0.000 1.168 106 G CA 1.589 46.731 45.100 0.069 0.000 0.771 106 G HN 0.469 nan 8.290 nan 0.000 0.551 107 P HA -0.047 nan 4.420 nan 0.000 0.215 107 P C 2.220 179.519 177.300 -0.001 0.000 1.153 107 P CA 1.953 65.061 63.100 0.014 0.000 0.853 107 P CB -0.171 31.536 31.700 0.012 0.000 0.788 108 A N -0.987 121.816 122.820 -0.029 0.000 1.972 108 A HA -0.157 4.164 4.320 0.000 0.000 0.219 108 A C 2.182 179.749 177.584 -0.029 0.000 1.169 108 A CA 1.348 53.354 52.037 -0.052 0.000 0.635 108 A CB -1.594 17.319 19.000 -0.145 0.000 0.810 108 A HN 0.131 nan 8.150 nan 0.000 0.446 109 L N -0.895 120.310 121.223 -0.030 0.000 2.109 109 L HA -0.115 4.225 4.340 0.000 0.000 0.207 109 L C 2.487 179.346 176.870 -0.018 0.000 1.086 109 L CA 0.763 55.584 54.840 -0.033 0.000 0.760 109 L CB -0.351 41.695 42.059 -0.022 0.000 0.910 109 L HN 0.236 nan 8.230 nan 0.000 0.437 110 V N -0.258 119.655 119.914 -0.002 0.000 2.343 110 V HA -0.280 3.840 4.120 0.000 0.000 0.247 110 V C 2.041 178.144 176.094 0.015 0.000 1.051 110 V CA 1.811 64.112 62.300 0.002 0.000 1.036 110 V CB -0.505 31.323 31.823 0.008 0.000 0.654 110 V HN 0.442 nan 8.190 nan 0.000 0.451 111 D N -0.803 119.627 120.400 0.050 0.000 2.144 111 D HA -0.178 4.463 4.640 0.000 0.000 0.199 111 D C 2.165 178.510 176.300 0.076 0.000 0.984 111 D CA 1.616 55.690 54.000 0.123 0.000 0.834 111 D CB -0.596 40.341 40.800 0.228 0.000 0.955 111 D HN 0.528 nan 8.370 nan 0.000 0.465 112 C N 0.948 120.265 119.300 0.029 0.000 2.429 112 C HA -0.019 4.441 4.460 0.000 0.000 0.277 112 C C 2.873 177.790 174.990 -0.122 0.000 1.262 112 C CA 1.519 60.492 59.018 -0.075 0.000 1.733 112 C CB -1.148 26.531 27.740 -0.102 0.000 2.010 112 C HN 0.401 nan 8.230 nan 0.000 0.483 113 G N 0.376 109.129 108.800 -0.079 0.000 2.418 113 G HA2 -0.132 3.828 3.960 0.000 0.000 0.217 113 G HA3 -0.132 3.828 3.960 0.000 0.000 0.217 113 G C 1.554 176.406 174.900 -0.080 0.000 1.158 113 G CA 1.127 46.181 45.100 -0.076 0.000 0.771 113 G HN 0.600 nan 8.290 nan 0.000 0.545 114 I N 0.271 120.804 120.570 -0.062 0.000 2.127 114 I HA -0.182 3.988 4.170 0.000 0.000 0.241 114 I C 2.651 178.696 176.117 -0.121 0.000 1.075 114 I CA 1.005 62.269 61.300 -0.060 0.000 1.334 114 I CB -0.206 37.785 38.000 -0.015 0.000 1.040 114 I HN 0.192 nan 8.210 nan 0.000 0.405 115 L N -0.086 121.013 121.223 -0.208 0.000 2.056 115 L HA -0.239 4.101 4.340 0.000 0.000 0.207 115 L C 2.652 179.360 176.870 -0.271 0.000 1.078 115 L CA 1.566 56.196 54.840 -0.350 0.000 0.749 115 L CB -0.200 41.432 42.059 -0.712 0.000 0.901 115 L HN 0.349 nan 8.230 nan 0.000 0.433 116 C N -0.298 118.869 119.300 -0.222 0.000 2.429 116 C HA -0.174 4.286 4.460 0.000 0.000 0.277 116 C C 2.706 177.623 174.990 -0.122 0.000 1.262 116 C CA 1.094 60.012 59.018 -0.167 0.000 1.733 116 C CB -0.787 26.869 27.740 -0.141 0.000 2.010 116 C HN 0.650 nan 8.230 nan 0.000 0.483 117 Q N 0.952 120.691 119.800 -0.101 0.000 2.170 117 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 117 Q C 1.948 177.903 176.000 -0.075 0.000 0.976 117 Q CA 2.268 58.028 55.803 -0.072 0.000 0.858 117 Q CB -0.535 28.172 28.738 -0.052 0.000 0.907 117 Q HN 0.645 nan 8.270 nan 0.000 0.433 118 T N 0.498 114.992 114.554 -0.099 0.000 2.777 118 T HA -0.076 4.275 4.350 0.000 0.000 0.266 118 T C 1.714 176.356 174.700 -0.096 0.000 1.040 118 T CA 1.420 63.463 62.100 -0.096 0.000 1.141 118 T CB -0.212 68.583 68.868 -0.121 0.000 0.868 118 T HN 0.270 nan 8.240 nan 0.000 0.444 119 I N 1.429 121.927 120.570 -0.119 0.000 2.142 119 I HA -0.192 3.978 4.170 0.000 0.000 0.240 119 I C 2.990 179.058 176.117 -0.082 0.000 1.078 119 I CA 1.197 62.432 61.300 -0.109 0.000 1.343 119 I CB -0.581 37.343 38.000 -0.128 0.000 1.046 119 I HN 0.194 nan 8.210 nan 0.000 0.405 120 A N 1.080 123.854 122.820 -0.077 0.000 1.873 120 A HA -0.202 4.118 4.320 0.000 0.000 0.218 120 A C 2.313 179.865 177.584 -0.054 0.000 1.193 120 A CA 1.680 53.678 52.037 -0.064 0.000 0.629 120 A CB -1.006 17.959 19.000 -0.058 0.000 0.826 120 A HN 0.399 nan 8.150 nan 0.000 0.447 121 L N -1.082 120.113 121.223 -0.046 0.000 2.056 121 L HA -0.168 4.172 4.340 0.000 0.000 0.207 121 L C 3.110 179.962 176.870 -0.030 0.000 1.078 121 L CA 0.997 55.818 54.840 -0.032 0.000 0.749 121 L CB -0.599 41.444 42.059 -0.027 0.000 0.901 121 L HN 0.465 nan 8.230 nan 0.000 0.433 122 A N 0.117 122.913 122.820 -0.040 0.000 1.898 122 A HA -0.142 4.178 4.320 0.000 0.000 0.216 122 A C 2.543 180.108 177.584 -0.032 0.000 1.181 122 A CA 1.669 53.685 52.037 -0.035 0.000 0.620 122 A CB -0.654 18.320 19.000 -0.045 0.000 0.819 122 A HN 0.387 nan 8.150 nan 0.000 0.442 123 A N -0.930 121.865 122.820 -0.042 0.000 1.877 123 A HA -0.100 4.221 4.320 0.000 0.000 0.216 123 A C 2.303 179.869 177.584 -0.029 0.000 1.186 123 A CA 2.330 54.342 52.037 -0.042 0.000 0.620 123 A CB -1.390 17.578 19.000 -0.054 0.000 0.822 123 A HN 0.420 nan 8.150 nan 0.000 0.443 124 T N 0.731 115.267 114.554 -0.029 0.000 2.759 124 T HA -0.168 4.182 4.350 0.000 0.000 0.269 124 T C 2.234 176.940 174.700 0.011 0.000 1.042 124 T CA 2.027 64.121 62.100 -0.010 0.000 1.140 124 T CB -0.467 68.396 68.868 -0.008 0.000 0.864 124 T HN 0.808 nan 8.240 nan 0.000 0.455 125 S N 0.997 116.699 115.700 0.003 0.000 2.474 125 S HA 0.080 4.550 4.470 0.000 0.000 0.235 125 S C 1.686 176.295 174.600 0.016 0.000 0.997 125 S CA 0.608 58.813 58.200 0.009 0.000 0.949 125 S CB -0.489 62.712 63.200 0.002 0.000 0.766 125 S HN 0.472 nan 8.310 nan 0.000 0.517 126 L N 0.635 121.867 121.223 0.015 0.000 2.640 126 L HA 0.401 4.741 4.340 0.000 0.000 0.230 126 L C 1.673 178.575 176.870 0.052 0.000 1.123 126 L CA 0.283 55.139 54.840 0.026 0.000 0.900 126 L CB -0.032 42.033 42.059 0.011 0.000 1.146 126 L HN 0.548 nan 8.230 nan 0.000 0.484 127 G N 0.636 109.470 108.800 0.057 0.000 2.143 127 G HA2 -0.237 3.723 3.960 0.000 0.000 0.249 127 G HA3 -0.237 3.723 3.960 0.000 0.000 0.249 127 G C 0.158 175.116 174.900 0.097 0.000 0.981 127 G CA -0.360 44.801 45.100 0.101 0.000 0.665 127 G HN 0.138 nan 8.290 nan 0.000 0.528 128 I N 1.817 122.388 120.570 0.001 0.000 2.291 128 I HA 0.574 4.745 4.170 0.000 0.000 0.292 128 I C 1.176 177.266 176.117 -0.045 0.000 1.064 128 I CA -0.796 60.446 61.300 -0.098 0.000 1.269 128 I CB 0.236 38.165 38.000 -0.119 0.000 1.418 128 I HN 0.372 nan 8.210 nan 0.000 0.485 129 A N 6.939 129.750 122.820 -0.016 0.000 2.466 129 A HA 0.452 4.772 4.320 0.000 0.000 0.238 129 A C 0.285 177.905 177.584 0.061 0.000 1.074 129 A CA -0.031 51.965 52.037 -0.068 0.000 0.774 129 A CB 0.073 19.000 19.000 -0.121 0.000 1.015 129 A HN 0.938 nan 8.150 nan 0.000 0.498 130 N N -0.682 117.976 118.700 -0.069 0.000 2.961 130 N HA 0.696 5.436 4.740 0.000 0.000 0.245 130 N C -0.981 174.547 175.510 0.030 0.000 1.404 130 N CA -0.720 52.392 53.050 0.103 0.000 0.880 130 N CB 1.216 39.699 38.487 -0.007 0.000 1.461 130 N HN 0.723 nan 8.380 nan 0.000 0.510 134 G N 2.001 110.894 108.800 0.155 0.000 2.511 134 G HA2 -0.037 3.923 3.960 0.000 0.000 0.217 134 G HA3 -0.037 3.923 3.960 0.000 0.000 0.217 134 G C 0.838 175.918 174.900 0.301 0.000 1.133 134 G CA 0.776 46.027 45.100 0.253 0.000 0.792 134 G HN 0.794 nan 8.290 nan 0.000 0.539 135 Y N 1.632 122.038 120.300 0.177 0.000 2.574 135 Y HA 0.004 4.554 4.550 0.000 0.000 0.294 135 Y C 2.914 178.867 175.900 0.089 0.000 1.142 135 Y CA 0.468 58.639 58.100 0.118 0.000 1.314 135 Y CB -0.834 37.695 38.460 0.115 0.000 0.991 135 Y HN 0.107 nan 8.280 nan 0.000 0.555 136 T N -1.071 113.644 114.554 0.268 0.000 2.881 136 T HA -0.136 4.214 4.350 0.000 0.000 0.270 136 T C 2.224 176.710 174.700 -0.356 0.000 1.068 136 T CA 1.319 63.487 62.100 0.113 0.000 1.131 136 T CB -0.525 68.390 68.868 0.078 0.000 0.871 136 T HN 0.550 nan 8.240 nan 0.000 0.479 137 G N 0.949 109.303 108.800 -0.742 0.000 2.598 137 G HA2 -0.029 3.931 3.960 0.000 0.000 0.215 137 G HA3 -0.029 3.931 3.960 0.000 0.000 0.215 137 G C 1.376 176.192 174.900 -0.140 0.000 1.131 137 G CA 0.107 44.735 45.100 -0.787 0.000 0.785 137 G HN 0.451 nan 8.290 nan 0.000 0.539 138 L N 0.478 121.644 121.223 -0.095 0.000 2.191 138 L HA -0.034 4.306 4.340 0.000 0.000 0.212 138 L C 3.191 179.946 176.870 -0.192 0.000 1.103 138 L CA 0.763 55.502 54.840 -0.168 0.000 0.769 138 L CB -0.251 41.746 42.059 -0.105 0.000 0.908 138 L HN 0.286 nan 8.230 nan 0.000 0.438 139 A N -0.561 122.174 122.820 -0.142 0.000 2.172 139 A HA -0.110 4.210 4.320 0.000 0.000 0.216 139 A C 1.637 179.099 177.584 -0.204 0.000 1.154 139 A CA 1.251 53.152 52.037 -0.227 0.000 0.701 139 A CB -0.469 18.187 19.000 -0.573 0.000 0.789 139 A HN 0.413 nan 8.150 nan 0.000 0.465 140 F N -1.697 118.189 119.950 -0.108 0.000 2.706 140 F HA 0.366 4.893 4.527 0.000 0.000 0.308 140 F C 2.287 178.012 175.800 -0.125 0.000 1.095 140 F CA -0.016 57.963 58.000 -0.036 0.000 1.244 140 F CB -0.202 38.799 39.000 0.000 0.000 1.063 140 F HN 0.169 nan 8.300 nan 0.000 0.582 141 A N 0.405 123.137 122.820 -0.146 0.000 1.940 141 A HA -0.210 4.110 4.320 0.000 0.000 0.219 141 A C 2.355 179.779 177.584 -0.266 0.000 1.176 141 A CA 2.244 54.036 52.037 -0.409 0.000 0.631 141 A CB -1.027 17.265 19.000 -1.180 0.000 0.814 141 A HN 0.371 nan 8.150 nan 0.000 0.446 142 S N -2.199 113.405 115.700 -0.160 0.000 2.461 142 S HA 0.311 4.781 4.470 0.000 0.000 0.228 142 S C 1.695 176.333 174.600 0.063 0.000 1.005 142 S CA 1.257 59.509 58.200 0.087 0.000 0.942 142 S CB -0.348 62.936 63.200 0.140 0.000 0.776 142 S HN 1.929 nan 8.310 nan 0.000 0.514 143 G N 1.266 110.091 108.800 0.042 0.000 2.253 143 G HA2 -0.276 3.684 3.960 0.000 0.000 0.251 143 G HA3 -0.276 3.684 3.960 0.000 0.000 0.251 143 G C 0.720 175.634 174.900 0.025 0.000 0.998 143 G CA 0.434 45.568 45.100 0.057 0.000 0.621 143 G HN 0.514 nan 8.290 nan 0.000 0.524 144 L N -0.750 120.474 121.223 0.002 0.000 2.156 144 L HA 0.158 4.499 4.340 0.000 0.000 0.208 144 L C 2.712 179.523 176.870 -0.099 0.000 1.095 144 L CA 1.488 56.308 54.840 -0.034 0.000 0.770 144 L CB -0.217 41.826 42.059 -0.025 0.000 0.914 144 L HN 0.223 nan 8.230 nan 0.000 0.439 145 R N -0.820 119.595 120.500 -0.141 0.000 2.472 145 R HA 0.264 4.604 4.340 0.000 0.000 0.279 145 R C 1.970 178.064 176.300 -0.344 0.000 0.953 145 R CA 0.417 56.313 56.100 -0.341 0.000 1.088 145 R CB 0.394 30.387 30.300 -0.511 0.000 1.197 145 R HN 0.162 nan 8.270 nan 0.000 0.536 146 A N 1.715 124.475 122.820 -0.101 0.000 1.883 146 A HA -0.237 4.083 4.320 0.000 0.000 0.217 146 A C 2.009 179.640 177.584 0.078 0.000 1.186 146 A CA 1.565 53.655 52.037 0.088 0.000 0.624 146 A CB -0.255 18.902 19.000 0.262 0.000 0.822 146 A HN 0.362 nan 8.150 nan 0.000 0.444 147 E N -0.504 119.701 120.200 0.008 0.000 2.072 147 E HA -0.239 4.112 4.350 0.000 0.000 0.191 147 E C 2.089 178.642 176.600 -0.078 0.000 0.985 147 E CA 1.249 57.653 56.400 0.006 0.000 0.801 147 E CB -0.174 29.524 29.700 -0.002 0.000 0.750 147 E HN 0.762 nan 8.360 nan 0.000 0.452 148 E N -0.448 119.630 120.200 -0.204 0.000 2.058 148 E HA -0.209 4.141 4.350 0.000 0.000 0.194 148 E C 1.818 178.252 176.600 -0.277 0.000 0.997 148 E CA 1.315 57.540 56.400 -0.290 0.000 0.801 148 E CB -0.173 29.249 29.700 -0.463 0.000 0.746 148 E HN 0.249 nan 8.360 nan 0.000 0.450 149 F N 1.047 120.839 119.950 -0.263 0.000 2.234 149 F HA -0.073 4.454 4.527 0.000 0.000 0.299 149 F C 2.720 178.320 175.800 -0.334 0.000 1.087 149 F CA 0.942 58.727 58.000 -0.357 0.000 1.340 149 F CB -0.624 37.952 39.000 -0.707 0.000 1.031 149 F HN 0.001 nan 8.300 nan 0.000 0.500 150 S N -0.019 115.624 115.700 -0.096 0.000 2.356 150 S HA -0.191 4.279 4.470 0.000 0.000 0.223 150 S C 2.001 176.506 174.600 -0.158 0.000 1.032 150 S CA 1.288 59.280 58.200 -0.345 0.000 1.005 150 S CB -0.254 62.968 63.200 0.036 0.000 0.867 150 S HN 0.365 nan 8.310 nan 0.000 0.449 151 K N 0.730 121.104 120.400 -0.044 0.000 2.103 151 K HA 0.059 4.379 4.320 0.000 0.000 0.204 151 K C 2.324 178.926 176.600 0.003 0.000 1.052 151 K CA 0.759 57.047 56.287 0.001 0.000 0.945 151 K CB -0.111 32.386 32.500 -0.004 0.000 0.722 151 K HN 0.211 nan 8.250 nan 0.000 0.443 152 R N 0.576 121.072 120.500 -0.007 0.000 2.148 152 R HA -0.007 4.333 4.340 0.000 0.000 0.227 152 R C 1.978 178.302 176.300 0.041 0.000 1.103 152 R CA 0.757 56.873 56.100 0.026 0.000 0.983 152 R CB -0.089 30.248 30.300 0.062 0.000 0.874 152 R HN 0.140 nan 8.270 nan 0.000 0.451 153 L N -0.712 120.522 121.223 0.018 0.000 2.509 153 L HA 0.169 4.509 4.340 0.000 0.000 0.222 153 L C 0.974 177.960 176.870 0.194 0.000 1.123 153 L CA 0.388 55.283 54.840 0.092 0.000 0.856 153 L CB 0.223 42.313 42.059 0.051 0.000 0.985 153 L HN 0.425 nan 8.230 nan 0.000 0.456 154 G N -0.197 108.699 108.800 0.160 0.000 2.182 154 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 154 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 154 G C 0.043 175.113 174.900 0.283 0.000 1.042 154 G CA -0.560 44.644 45.100 0.172 0.000 0.775 154 G HN 0.031 nan 8.290 nan 0.000 0.501 155 F N 0.757 120.746 119.950 0.064 0.000 2.563 155 F HA 0.364 4.891 4.527 0.000 0.000 0.363 155 F C -0.931 174.847 175.800 -0.035 0.000 1.123 155 F CA -2.061 55.965 58.000 0.044 0.000 1.307 155 F CB 0.148 39.229 39.000 0.135 0.000 1.115 155 F HN -0.015 nan 8.300 nan 0.000 0.592 156 P HA 0.046 nan 4.420 nan 0.000 0.272 156 P C -0.298 177.003 177.300 0.002 0.000 1.223 156 P CA -0.378 62.616 63.100 -0.177 0.000 0.784 156 P CB 0.434 31.751 31.700 -0.639 0.000 0.923 157 E N 0.827 121.048 120.200 0.035 0.000 2.502 157 E HA 0.075 4.425 4.350 0.000 0.000 0.261 157 E C 1.249 177.944 176.600 0.158 0.000 0.974 157 E CA 1.494 57.951 56.400 0.096 0.000 0.936 157 E CB -0.128 29.609 29.700 0.061 0.000 0.926 157 E HN 0.800 nan 8.360 nan 0.000 0.459 158 G N 3.115 112.019 108.800 0.174 0.000 2.267 158 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 158 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 158 G C -0.091 174.936 174.900 0.211 0.000 0.998 158 G CA 0.290 45.491 45.100 0.167 0.000 0.620 158 G HN 0.508 nan 8.290 nan 0.000 0.529 159 Y N 1.525 121.841 120.300 0.026 0.000 2.379 159 Y HA 0.575 5.125 4.550 0.000 0.000 0.337 159 Y C 0.851 176.777 175.900 0.043 0.000 1.238 159 Y CA 0.017 58.097 58.100 -0.033 0.000 1.405 159 Y CB 1.162 39.540 38.460 -0.136 0.000 1.310 159 Y HN 0.623 nan 8.280 nan 0.000 0.569 160 A N 2.408 125.240 122.820 0.020 0.000 2.479 160 A HA 0.561 4.881 4.320 0.000 0.000 0.296 160 A C -1.481 176.065 177.584 -0.065 0.000 1.121 160 A CA -0.833 51.238 52.037 0.055 0.000 0.743 160 A CB 0.558 19.556 19.000 -0.003 0.000 1.323 160 A HN 0.586 nan 8.150 nan 0.000 0.415 161 F N 1.487 121.326 119.950 -0.184 0.000 2.578 161 F HA 0.423 4.950 4.527 0.000 0.000 0.381 161 F C 1.105 176.796 175.800 -0.182 0.000 1.069 161 F CA 1.410 59.251 58.000 -0.265 0.000 1.231 161 F CB 0.776 39.417 39.000 -0.598 0.000 1.086 161 F HN 0.572 nan 8.300 nan 0.000 0.564 162 G N 3.793 111.989 108.800 -1.006 0.000 2.760 162 G HA2 0.216 4.177 3.960 0.000 0.000 0.214 162 G HA3 0.216 4.177 3.960 0.000 0.000 0.214 162 G C -0.656 173.672 174.900 -0.953 0.000 1.212 162 G CA 0.700 45.375 45.100 -0.709 0.000 0.858 162 G HN 0.809 nan 8.290 nan 0.000 0.611 163 C N -0.950 117.678 119.300 -1.120 0.000 3.295 163 C HA 0.725 5.185 4.460 0.000 0.000 0.341 163 C C -0.933 173.833 174.990 -0.373 0.000 1.418 163 C CA 0.134 58.776 59.018 -0.627 0.000 1.240 163 C CB 1.061 28.650 27.740 -0.252 0.000 1.562 163 C HN 0.921 nan 8.230 nan 0.000 0.457 164 S N 0.683 116.385 115.700 0.003 0.000 2.651 164 S HA 0.891 5.361 4.470 0.000 0.000 0.279 164 S C -1.793 172.800 174.600 -0.011 0.000 1.148 164 S CA -0.559 57.662 58.200 0.034 0.000 0.837 164 S CB 1.467 64.773 63.200 0.176 0.000 1.138 164 S HN 1.142 nan 8.310 nan 0.000 0.478 165 V N 1.947 121.826 119.914 -0.057 0.000 2.524 165 V HA 0.408 4.529 4.120 0.000 0.000 0.297 165 V C -0.564 175.465 176.094 -0.108 0.000 1.035 165 V CA -0.672 61.590 62.300 -0.064 0.000 0.867 165 V CB 1.304 33.081 31.823 -0.076 0.000 1.004 165 V HN 0.888 nan 8.190 nan 0.000 0.426 166 L N 5.535 126.692 121.223 -0.110 0.000 2.397 166 L HA 0.580 4.920 4.340 0.000 0.000 0.271 166 L C -0.519 176.217 176.870 -0.224 0.000 1.148 166 L CA -0.160 54.531 54.840 -0.247 0.000 0.825 166 L CB 0.840 42.738 42.059 -0.269 0.000 1.117 166 L HN 0.431 nan 8.230 nan 0.000 0.456 167 L N 1.752 122.778 121.223 -0.328 0.000 2.388 167 L HA 0.936 5.276 4.340 0.000 0.000 0.264 167 L C 0.133 176.887 176.870 -0.194 0.000 0.998 167 L CA -0.475 54.263 54.840 -0.169 0.000 0.817 167 L CB 2.150 44.131 42.059 -0.130 0.000 1.338 167 L HN 0.811 nan 8.230 nan 0.000 0.414 168 G N -0.330 108.492 108.800 0.036 0.000 2.327 168 G HA2 0.189 4.149 3.960 0.000 0.000 0.291 168 G HA3 0.189 4.149 3.960 0.000 0.000 0.291 168 G C -1.865 173.068 174.900 0.056 0.000 1.290 168 G CA -0.793 44.357 45.100 0.083 0.000 0.857 168 G HN 0.468 nan 8.290 nan 0.000 0.520 169 H N -0.054 119.162 119.070 0.243 0.000 2.483 169 H HA 0.677 5.233 4.556 0.000 0.000 0.338 169 H C 0.682 176.081 175.328 0.118 0.000 1.152 169 H CA 0.449 56.586 56.048 0.148 0.000 1.264 169 H CB 1.720 31.541 29.762 0.097 0.000 1.510 169 H HN 0.809 nan 8.280 nan 0.000 0.530 170 A N 1.881 124.796 122.820 0.158 0.000 2.363 170 A HA 0.032 4.352 4.320 0.000 0.000 0.270 170 A C 1.224 178.836 177.584 0.046 0.000 1.121 170 A CA -0.346 51.697 52.037 0.010 0.000 0.800 170 A CB 0.217 19.251 19.000 0.057 0.000 1.052 170 A HN 0.815 nan 8.150 nan 0.000 0.493 171 N N 0.358 119.064 118.700 0.010 0.000 2.336 171 N HA 0.011 4.752 4.740 0.000 0.000 0.177 171 N C 0.491 176.004 175.510 0.004 0.000 1.018 171 N CA 1.611 54.680 53.050 0.032 0.000 0.878 171 N CB 0.273 38.792 38.487 0.053 0.000 0.997 171 N HN 0.817 nan 8.380 nan 0.000 0.433 172 T N -3.910 110.631 114.554 -0.022 0.000 2.896 172 T HA 0.543 4.894 4.350 0.000 0.000 0.297 172 T C -0.578 174.090 174.700 -0.054 0.000 1.108 172 T CA -0.821 61.257 62.100 -0.038 0.000 1.004 172 T CB 1.708 70.554 68.868 -0.037 0.000 1.159 172 T HN -0.162 nan 8.240 nan 0.000 0.499 173 T N 1.733 116.224 114.554 -0.105 0.000 2.888 173 T HA 0.740 5.090 4.350 0.000 0.000 0.284 173 T C -0.848 173.674 174.700 -0.297 0.000 1.017 173 T CA -0.871 61.079 62.100 -0.250 0.000 1.022 173 T CB 1.094 69.797 68.868 -0.274 0.000 1.013 173 T HN 0.938 nan 8.240 nan 0.000 0.465 174 K N 1.715 121.826 120.400 -0.482 0.000 2.508 174 K HA 0.736 5.056 4.320 0.000 0.000 0.260 174 K C -3.233 173.161 176.600 -0.344 0.000 0.949 174 K CA -2.206 53.912 56.287 -0.283 0.000 0.834 174 K CB 1.333 33.771 32.500 -0.103 0.000 1.365 174 K HN 0.191 nan 8.250 nan 0.000 0.437 175 P HA 0.219 nan 4.420 nan 0.000 0.272 175 P C -2.428 174.851 177.300 -0.034 0.000 1.223 175 P CA -1.042 61.976 63.100 -0.137 0.000 0.784 175 P CB -0.208 31.437 31.700 -0.091 0.000 0.923 176 P HA 0.045 nan 4.420 nan 0.000 0.275 176 P C -0.109 177.188 177.300 -0.004 0.000 1.266 176 P CA -0.032 63.093 63.100 0.043 0.000 0.793 176 P CB 0.081 31.771 31.700 -0.016 0.000 1.074 177 H N -1.264 117.820 119.070 0.023 0.000 2.871 177 H HA 0.094 4.650 4.556 0.000 0.000 0.355 177 H C -0.520 174.812 175.328 0.007 0.000 1.092 177 H CA -0.405 55.650 56.048 0.011 0.000 1.420 177 H CB -0.354 29.413 29.762 0.009 0.000 1.400 177 H HN 0.010 nan 8.280 nan 0.000 0.604 178 V N 5.566 125.476 119.914 -0.008 0.000 2.446 178 V HA 0.060 4.180 4.120 0.000 0.000 0.276 178 V C -1.618 174.475 176.094 -0.001 0.000 1.030 178 V CA -1.127 61.144 62.300 -0.047 0.000 1.033 178 V CB 0.094 31.918 31.823 0.002 0.000 0.993 178 V HN 0.738 nan 8.190 nan 0.000 0.477 179 P HA 0.066 nan 4.420 nan 0.000 0.266 179 P C -0.535 176.800 177.300 0.059 0.000 1.195 179 P CA -0.089 63.023 63.100 0.020 0.000 0.768 179 P CB 0.349 32.033 31.700 -0.027 0.000 0.838 180 D N 2.074 122.525 120.400 0.086 0.000 2.485 180 D HA 0.074 4.714 4.640 0.000 0.000 0.221 180 D C 0.685 177.009 176.300 0.040 0.000 1.112 180 D CA -0.264 53.770 54.000 0.057 0.000 0.911 180 D CB 0.327 41.160 40.800 0.055 0.000 1.019 180 D HN 0.132 nan 8.370 nan 0.000 0.516 181 K N 1.504 121.924 120.400 0.033 0.000 2.280 181 K HA -0.133 4.188 4.320 0.000 0.000 0.202 181 K C 1.016 177.635 176.600 0.032 0.000 1.047 181 K CA 0.631 56.937 56.287 0.032 0.000 0.942 181 K CB 0.302 32.821 32.500 0.032 0.000 0.739 181 K HN 0.254 nan 8.250 nan 0.000 0.457 182 D N 1.101 121.518 120.400 0.028 0.000 2.348 182 D HA -0.079 4.562 4.640 0.000 0.000 0.216 182 D C 1.016 177.327 176.300 0.019 0.000 0.970 182 D CA 0.901 54.916 54.000 0.025 0.000 0.889 182 D CB 0.236 41.049 40.800 0.022 0.000 0.912 182 D HN 0.054 nan 8.370 nan 0.000 0.524 183 K N -0.441 119.968 120.400 0.015 0.000 2.487 183 K HA 0.119 4.439 4.320 0.000 0.000 0.192 183 K C 0.272 176.864 176.600 -0.014 0.000 1.027 183 K CA 0.170 56.459 56.287 0.003 0.000 1.054 183 K CB 0.801 33.304 32.500 0.005 0.000 0.824 183 K HN 0.237 nan 8.250 nan 0.000 0.510 184 I N 1.875 122.439 120.570 -0.010 0.000 2.336 184 I HA 0.090 4.261 4.170 0.000 0.000 0.292 184 I C 0.155 176.252 176.117 -0.034 0.000 0.991 184 I CA -0.454 60.816 61.300 -0.050 0.000 1.227 184 I CB 1.681 39.664 38.000 -0.029 0.000 1.366 184 I HN -0.007 nan 8.210 nan 0.000 0.466 185 T N 1.681 116.171 114.554 -0.106 0.000 2.883 185 T HA 0.593 4.943 4.350 0.000 0.000 0.301 185 T C -1.079 173.525 174.700 -0.159 0.000 1.158 185 T CA -0.851 61.232 62.100 -0.028 0.000 1.007 185 T CB 1.578 70.449 68.868 0.005 0.000 1.186 185 T HN 0.224 nan 8.240 nan 0.000 0.499 186 Y N -0.028 120.274 120.300 0.004 0.000 2.429 186 Y HA 0.623 5.174 4.550 0.000 0.000 0.342 186 Y C -0.322 175.580 175.900 0.003 0.000 1.004 186 Y CA -1.123 56.979 58.100 0.003 0.000 1.075 186 Y CB 2.330 40.791 38.460 0.003 0.000 1.214 186 Y HN 0.561 nan 8.280 nan 0.000 0.455 187 V N 4.285 124.278 119.914 0.132 0.000 2.284 187 V HA 0.261 4.382 4.120 0.000 0.000 0.274 187 V C -0.061 176.088 176.094 0.092 0.000 1.023 187 V CA -0.880 61.470 62.300 0.083 0.000 0.808 187 V CB 0.512 32.359 31.823 0.040 0.000 1.035 187 V HN 0.722 nan 8.190 nan 0.000 0.445 188 E N 0.000 120.252 120.200 0.086 0.000 2.725 188 E HA 0.000 4.350 4.350 0.000 0.000 0.291 188 E CA 0.000 56.438 56.400 0.063 0.000 0.976 188 E CB 0.000 29.723 29.700 0.038 0.000 0.812 188 E HN 0.000 nan 8.360 nan 0.000 0.440