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 3bvi_1_D DATA FIRST_RESID 0 DATA SEQUENCE PMLSKDIIKL LNEQVNKEMN SSNLYMSMSS WCYTHSLDGA GLFLFDHAAE DATA SEQUENCE EYEHAKKLII FLNENNVPVQ LTSISAPEHK FEGLTQIFQK AYEHEQHISE DATA SEQUENCE SINNIVDHAI KSKDHATFNF LQWYVAEQHE EEVLFKDILD KIELIGNENH DATA SEQUENCE GLYLADQYVK GIAKSRKXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XDQSHH 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 0 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.266 177.300 -0.057 0.000 1.155 0 P CA 0.000 63.061 63.100 -0.065 0.000 0.800 0 P CB 0.000 31.668 31.700 -0.054 0.000 0.726 1 M N 0.233 119.784 119.600 -0.081 0.000 2.556 1 M HA 0.186 4.666 4.480 0.001 0.000 0.245 1 M C 0.259 176.529 176.300 -0.051 0.000 1.128 1 M CA 0.695 55.955 55.300 -0.067 0.000 1.069 1 M CB 0.078 32.622 32.600 -0.092 0.000 1.469 1 M HN 0.211 nan 8.290 nan 0.000 0.494 2 L N -0.203 120.986 121.223 -0.057 0.000 2.352 2 L HA 0.406 4.747 4.340 0.001 0.000 0.269 2 L C 0.746 177.620 176.870 0.007 0.000 1.034 2 L CA -0.936 53.895 54.840 -0.015 0.000 0.806 2 L CB 1.558 43.606 42.059 -0.017 0.000 1.244 2 L HN 0.087 nan 8.230 nan 0.000 0.447 3 S N 0.323 116.044 115.700 0.036 0.000 2.593 3 S HA 0.149 4.620 4.470 0.001 0.000 0.269 3 S C 0.794 175.419 174.600 0.041 0.000 1.334 3 S CA -0.490 57.736 58.200 0.044 0.000 1.015 3 S CB 1.018 64.259 63.200 0.069 0.000 0.912 3 S HN 0.644 nan 8.310 nan 0.000 0.541 4 K N 0.854 121.274 120.400 0.033 0.000 2.063 4 K HA -0.138 4.183 4.320 0.001 0.000 0.208 4 K C 1.463 178.071 176.600 0.014 0.000 1.048 4 K CA 1.910 58.209 56.287 0.019 0.000 0.928 4 K CB -0.304 32.206 32.500 0.016 0.000 0.713 4 K HN 0.652 nan 8.250 nan 0.000 0.442 5 D N 0.898 121.319 120.400 0.035 0.000 2.117 5 D HA -0.122 4.519 4.640 0.001 0.000 0.198 5 D C 1.981 178.219 176.300 -0.104 0.000 0.982 5 D CA 0.879 54.859 54.000 -0.034 0.000 0.828 5 D CB -0.014 40.807 40.800 0.034 0.000 0.967 5 D HN 0.074 nan 8.370 nan 0.000 0.464 6 I N 1.457 122.038 120.570 0.018 0.000 2.226 6 I HA -0.208 3.963 4.170 0.001 0.000 0.245 6 I C 2.595 178.730 176.117 0.030 0.000 1.100 6 I CA 0.729 62.057 61.300 0.047 0.000 1.374 6 I CB -0.707 37.378 38.000 0.143 0.000 1.057 6 I HN 0.014 nan 8.210 nan 0.000 0.413 7 I N 0.618 121.202 120.570 0.023 0.000 2.151 7 I HA -0.372 3.799 4.170 0.001 0.000 0.243 7 I C 2.674 178.791 176.117 0.000 0.000 1.080 7 I CA 1.534 62.840 61.300 0.011 0.000 1.339 7 I CB -0.408 37.590 38.000 -0.003 0.000 1.039 7 I HN 0.240 nan 8.210 nan 0.000 0.409 8 K N 1.300 121.688 120.400 -0.019 0.000 2.002 8 K HA -0.174 4.146 4.320 0.001 0.000 0.209 8 K C 2.201 178.783 176.600 -0.029 0.000 1.048 8 K CA 1.450 57.721 56.287 -0.027 0.000 0.930 8 K CB -0.113 32.362 32.500 -0.041 0.000 0.714 8 K HN 0.253 nan 8.250 nan 0.000 0.438 9 L N 1.020 122.209 121.223 -0.056 0.000 2.083 9 L HA -0.190 4.151 4.340 0.001 0.000 0.209 9 L C 2.435 179.305 176.870 0.000 0.000 1.083 9 L CA 0.914 55.724 54.840 -0.049 0.000 0.752 9 L CB -0.336 41.663 42.059 -0.098 0.000 0.899 9 L HN 0.240 nan 8.230 nan 0.000 0.433 10 L N -0.612 120.627 121.223 0.026 0.000 2.056 10 L HA -0.173 4.168 4.340 0.001 0.000 0.207 10 L C 2.429 179.328 176.870 0.048 0.000 1.078 10 L CA 0.919 55.797 54.840 0.062 0.000 0.749 10 L CB -0.584 41.540 42.059 0.109 0.000 0.901 10 L HN 0.342 nan 8.230 nan 0.000 0.433 11 N N 0.217 118.935 118.700 0.030 0.000 2.120 11 N HA -0.200 4.541 4.740 0.001 0.000 0.188 11 N C 1.705 177.231 175.510 0.027 0.000 1.024 11 N CA 1.364 54.428 53.050 0.024 0.000 0.852 11 N CB -0.109 38.386 38.487 0.013 0.000 1.003 11 N HN 0.436 nan 8.380 nan 0.000 0.424 12 E N 0.561 120.773 120.200 0.020 0.000 2.085 12 E HA -0.246 4.105 4.350 0.001 0.000 0.194 12 E C 1.903 178.525 176.600 0.037 0.000 0.994 12 E CA 1.044 57.458 56.400 0.024 0.000 0.801 12 E CB -0.072 29.635 29.700 0.011 0.000 0.743 12 E HN 0.232 nan 8.360 nan 0.000 0.453 13 Q N 0.670 120.494 119.800 0.039 0.000 2.124 13 Q HA -0.124 4.217 4.340 0.001 0.000 0.202 13 Q C 2.106 178.148 176.000 0.070 0.000 0.977 13 Q CA 1.069 56.908 55.803 0.060 0.000 0.850 13 Q CB -0.101 28.688 28.738 0.084 0.000 0.901 13 Q HN 0.115 nan 8.270 nan 0.000 0.429 14 V N 1.290 121.236 119.914 0.053 0.000 2.287 14 V HA -0.301 3.820 4.120 0.001 0.000 0.248 14 V C 1.954 178.085 176.094 0.061 0.000 1.053 14 V CA 2.107 64.434 62.300 0.047 0.000 1.027 14 V CB -0.685 31.158 31.823 0.034 0.000 0.646 14 V HN 0.477 nan 8.190 nan 0.000 0.447 15 N N 0.013 118.748 118.700 0.059 0.000 2.188 15 N HA -0.137 4.604 4.740 0.001 0.000 0.184 15 N C 1.846 177.407 175.510 0.085 0.000 1.018 15 N CA 1.128 54.217 53.050 0.066 0.000 0.858 15 N CB -0.183 38.335 38.487 0.053 0.000 0.989 15 N HN 0.546 nan 8.380 nan 0.000 0.426 16 K N 0.993 121.447 120.400 0.091 0.000 2.097 16 K HA -0.081 4.240 4.320 0.001 0.000 0.206 16 K C 1.687 178.376 176.600 0.149 0.000 1.049 16 K CA 0.845 57.203 56.287 0.119 0.000 0.933 16 K CB 0.086 32.639 32.500 0.088 0.000 0.717 16 K HN 0.144 nan 8.250 nan 0.000 0.442 17 E N 0.635 120.920 120.200 0.142 0.000 2.106 17 E HA -0.112 4.239 4.350 0.001 0.000 0.192 17 E C 1.992 178.686 176.600 0.157 0.000 0.984 17 E CA 1.102 57.603 56.400 0.169 0.000 0.806 17 E CB -0.092 29.704 29.700 0.160 0.000 0.750 17 E HN 0.333 nan 8.360 nan 0.000 0.458 18 M N 0.950 120.631 119.600 0.136 0.000 2.159 18 M HA -0.155 4.326 4.480 0.001 0.000 0.263 18 M C 2.162 178.529 176.300 0.112 0.000 1.063 18 M CA 1.092 56.478 55.300 0.144 0.000 1.110 18 M CB -0.257 32.420 32.600 0.128 0.000 1.374 18 M HN 0.076 nan 8.290 nan 0.000 0.411 19 N N -0.322 118.440 118.700 0.102 0.000 2.188 19 N HA -0.130 4.611 4.740 0.001 0.000 0.184 19 N C 1.488 177.028 175.510 0.050 0.000 1.018 19 N CA 1.526 54.620 53.050 0.074 0.000 0.858 19 N CB 0.133 38.671 38.487 0.086 0.000 0.989 19 N HN 0.232 nan 8.380 nan 0.000 0.426 20 S N 0.153 115.932 115.700 0.132 0.000 2.359 20 S HA -0.148 4.323 4.470 0.001 0.000 0.224 20 S C 2.009 176.675 174.600 0.111 0.000 1.035 20 S CA 1.399 59.685 58.200 0.144 0.000 1.018 20 S CB -0.525 62.906 63.200 0.385 0.000 0.876 20 S HN 0.474 nan 8.310 nan 0.000 0.448 21 S N 2.026 117.812 115.700 0.143 0.000 2.365 21 S HA -0.196 4.275 4.470 0.001 0.000 0.225 21 S C 1.808 176.445 174.600 0.062 0.000 1.039 21 S CA 1.509 59.774 58.200 0.108 0.000 1.033 21 S CB -0.595 62.665 63.200 0.100 0.000 0.887 21 S HN 0.451 nan 8.310 nan 0.000 0.447 22 N N 1.307 120.029 118.700 0.037 0.000 2.084 22 N HA -0.075 4.666 4.740 0.001 0.000 0.190 22 N C 1.695 177.208 175.510 0.007 0.000 1.030 22 N CA 1.332 54.396 53.050 0.022 0.000 0.849 22 N CB -0.897 37.601 38.487 0.019 0.000 1.012 22 N HN 0.409 nan 8.380 nan 0.000 0.423 23 L N 0.208 121.377 121.223 -0.090 0.000 2.017 23 L HA -0.135 4.206 4.340 0.001 0.000 0.208 23 L C 1.761 178.532 176.870 -0.166 0.000 1.073 23 L CA 1.635 56.356 54.840 -0.198 0.000 0.745 23 L CB -0.839 40.918 42.059 -0.503 0.000 0.894 23 L HN 0.097 nan 8.230 nan 0.000 0.432 24 Y N -1.494 118.808 120.300 0.003 0.000 2.293 24 Y HA -0.159 4.393 4.550 0.002 0.000 0.291 24 Y C 2.439 178.383 175.900 0.073 0.000 1.137 24 Y CA 1.002 59.123 58.100 0.036 0.000 1.202 24 Y CB -0.511 37.995 38.460 0.076 0.000 0.990 24 Y HN 0.156 nan 8.280 nan 0.000 0.537 25 M N -0.455 119.264 119.600 0.198 0.000 2.117 25 M HA -0.173 4.308 4.480 0.001 0.000 0.262 25 M C 2.372 178.815 176.300 0.237 0.000 1.065 25 M CA 1.913 57.331 55.300 0.197 0.000 1.114 25 M CB -1.466 31.205 32.600 0.118 0.000 1.361 25 M HN 0.367 nan 8.290 nan 0.000 0.408 26 S N -0.269 115.557 115.700 0.210 0.000 2.387 26 S HA -0.079 4.392 4.470 0.001 0.000 0.226 26 S C 2.019 176.826 174.600 0.344 0.000 1.026 26 S CA 0.974 59.349 58.200 0.290 0.000 0.972 26 S CB -0.506 62.872 63.200 0.298 0.000 0.814 26 S HN 0.429 nan 8.310 nan 0.000 0.477 27 M N 1.802 121.497 119.600 0.158 0.000 2.117 27 M HA -0.067 4.414 4.480 0.001 0.000 0.262 27 M C 2.787 179.163 176.300 0.127 0.000 1.065 27 M CA 1.595 56.816 55.300 -0.132 0.000 1.114 27 M CB -0.589 31.826 32.600 -0.309 0.000 1.361 27 M HN 0.539 nan 8.290 nan 0.000 0.408 28 S N -0.302 115.542 115.700 0.240 0.000 2.353 28 S HA -0.194 4.277 4.470 0.001 0.000 0.222 28 S C 2.081 176.940 174.600 0.431 0.000 1.035 28 S CA 2.085 60.482 58.200 0.328 0.000 1.025 28 S CB -0.389 63.069 63.200 0.431 0.000 0.902 28 S HN 0.488 nan 8.310 nan 0.000 0.440 29 S N -0.517 115.443 115.700 0.433 0.000 2.370 29 S HA -0.181 4.290 4.470 0.001 0.000 0.226 29 S C 1.436 176.287 174.600 0.418 0.000 1.033 29 S CA 1.716 60.164 58.200 0.414 0.000 1.011 29 S CB -0.830 62.563 63.200 0.321 0.000 0.852 29 S HN 0.786 nan 8.310 nan 0.000 0.457 30 W N 1.315 122.787 121.300 0.287 0.000 2.333 30 W HA -0.224 4.437 4.660 0.001 0.000 0.316 30 W C 2.587 179.306 176.519 0.333 0.000 1.215 30 W CA 1.840 59.383 57.345 0.331 0.000 1.278 30 W CB -0.921 28.691 29.460 0.253 0.000 1.154 30 W HN 0.364 nan 8.180 nan 0.000 0.486 31 C N -1.104 118.503 119.300 0.511 0.000 2.432 31 C HA -0.217 4.244 4.460 0.001 0.000 0.277 31 C C 2.436 177.499 174.990 0.123 0.000 1.249 31 C CA 1.089 60.296 59.018 0.316 0.000 1.725 31 C CB -1.786 26.082 27.740 0.213 0.000 2.028 31 C HN 0.417 nan 8.230 nan 0.000 0.477 32 Y N 1.545 121.935 120.300 0.149 0.000 2.207 32 Y HA -0.229 4.321 4.550 0.001 0.000 0.287 32 Y C 2.883 178.776 175.900 -0.012 0.000 1.156 32 Y CA 1.861 60.003 58.100 0.070 0.000 1.182 32 Y CB -0.421 38.079 38.460 0.067 0.000 0.979 32 Y HN 0.490 nan 8.280 nan 0.000 0.521 33 T N -3.636 110.977 114.554 0.099 0.000 3.148 33 T HA -0.056 4.295 4.350 0.001 0.000 0.253 33 T C 0.700 175.129 174.700 -0.452 0.000 1.134 33 T CA 0.777 62.789 62.100 -0.147 0.000 1.051 33 T CB -0.227 68.529 68.868 -0.188 0.000 0.959 33 T HN 0.414 nan 8.240 nan 0.000 0.525 34 H N 0.728 119.624 119.070 -0.290 0.000 2.475 34 H HA 0.419 4.976 4.556 0.001 0.000 0.276 34 H C 0.384 175.633 175.328 -0.131 0.000 1.126 34 H CA -0.120 55.724 56.048 -0.341 0.000 1.023 34 H CB 0.469 29.747 29.762 -0.807 0.000 1.669 34 H HN 0.311 nan 8.280 nan 0.000 0.573 35 S N 0.407 116.111 115.700 0.008 0.000 3.228 35 S HA -0.162 4.308 4.470 0.001 0.000 0.282 35 S C 0.445 175.091 174.600 0.077 0.000 1.286 35 S CA 0.320 58.550 58.200 0.049 0.000 1.066 35 S CB -1.600 61.628 63.200 0.047 0.000 1.277 35 S HN 0.395 nan 8.310 nan 0.000 0.661 36 L N 2.333 123.596 121.223 0.067 0.000 2.719 36 L HA 0.280 4.621 4.340 0.001 0.000 0.236 36 L C 1.274 178.104 176.870 -0.067 0.000 1.221 36 L CA -0.364 54.511 54.840 0.057 0.000 1.048 36 L CB 0.337 42.477 42.059 0.136 0.000 1.364 36 L HN 0.230 nan 8.230 nan 0.000 0.447 37 D N 0.108 120.464 120.400 -0.073 0.000 2.269 37 D HA -0.111 4.530 4.640 0.001 0.000 0.208 37 D C 1.718 177.895 176.300 -0.205 0.000 0.963 37 D CA 0.987 54.850 54.000 -0.228 0.000 0.864 37 D CB 0.200 41.047 40.800 0.078 0.000 0.936 37 D HN 0.381 nan 8.370 nan 0.000 0.505 38 G N 1.030 109.786 108.800 -0.074 0.000 2.414 38 G HA2 -0.136 3.825 3.960 0.001 0.000 0.215 38 G HA3 -0.136 3.825 3.960 0.001 0.000 0.215 38 G C 1.829 176.726 174.900 -0.006 0.000 1.188 38 G CA 1.500 46.576 45.100 -0.039 0.000 0.783 38 G HN 0.481 nan 8.290 nan 0.000 0.537 39 A N 0.848 123.677 122.820 0.015 0.000 1.933 39 A HA 0.171 4.492 4.320 0.001 0.000 0.218 39 A C 2.674 180.325 177.584 0.110 0.000 1.175 39 A CA 2.037 54.169 52.037 0.157 0.000 0.628 39 A CB -1.035 18.120 19.000 0.259 0.000 0.814 39 A HN 0.532 nan 8.150 nan 0.000 0.444 40 G N 0.117 108.789 108.800 -0.213 0.000 2.459 40 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 40 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 40 G C 1.501 176.306 174.900 -0.157 0.000 1.183 40 G CA 1.307 46.052 45.100 -0.593 0.000 0.776 40 G HN 0.540 nan 8.290 nan 0.000 0.552 41 L N -0.349 120.819 121.223 -0.091 0.000 2.046 41 L HA 0.076 4.417 4.340 0.001 0.000 0.208 41 L C 2.474 179.501 176.870 0.263 0.000 1.077 41 L CA 1.828 56.794 54.840 0.209 0.000 0.747 41 L CB -0.737 41.416 42.059 0.157 0.000 0.896 41 L HN 0.228 nan 8.230 nan 0.000 0.432 42 F N -0.243 119.759 119.950 0.088 0.000 2.069 42 F HA -0.235 4.293 4.527 0.001 0.000 0.298 42 F C 2.059 177.940 175.800 0.134 0.000 1.113 42 F CA 2.044 60.090 58.000 0.077 0.000 1.214 42 F CB -0.346 38.666 39.000 0.020 0.000 0.978 42 F HN 0.062 nan 8.300 nan 0.000 0.474 43 L N -1.140 120.213 121.223 0.217 0.000 2.093 43 L HA -0.171 4.170 4.340 0.001 0.000 0.208 43 L C 2.378 179.353 176.870 0.174 0.000 1.085 43 L CA 1.206 56.142 54.840 0.160 0.000 0.755 43 L CB -0.856 41.365 42.059 0.270 0.000 0.904 43 L HN 0.238 nan 8.230 nan 0.000 0.435 44 F N 1.290 121.315 119.950 0.126 0.000 2.102 44 F HA -0.263 4.265 4.527 0.001 0.000 0.298 44 F C 2.184 178.008 175.800 0.039 0.000 1.105 44 F CA 1.822 59.901 58.000 0.131 0.000 1.239 44 F CB -0.106 39.024 39.000 0.217 0.000 0.991 44 F HN 0.092 nan 8.300 nan 0.000 0.474 45 D N -1.126 119.379 120.400 0.175 0.000 2.144 45 D HA -0.198 4.442 4.640 0.001 0.000 0.200 45 D C 1.982 178.190 176.300 -0.153 0.000 0.978 45 D CA 1.590 55.599 54.000 0.016 0.000 0.833 45 D CB -0.564 40.268 40.800 0.053 0.000 0.961 45 D HN 0.448 nan 8.370 nan 0.000 0.470 46 H N 0.560 119.421 119.070 -0.349 0.000 2.389 46 H HA 0.091 4.648 4.556 0.001 0.000 0.299 46 H C 1.842 177.011 175.328 -0.265 0.000 1.081 46 H CA 1.651 57.464 56.048 -0.391 0.000 1.345 46 H CB -0.064 29.338 29.762 -0.600 0.000 1.393 46 H HN 0.040 nan 8.280 nan 0.000 0.520 47 A N 0.835 123.508 122.820 -0.245 0.000 1.883 47 A HA -0.114 4.206 4.320 0.001 0.000 0.217 47 A C 2.614 180.065 177.584 -0.221 0.000 1.186 47 A CA 1.878 53.827 52.037 -0.148 0.000 0.624 47 A CB -1.403 17.552 19.000 -0.075 0.000 0.822 47 A HN 0.591 nan 8.150 nan 0.000 0.444 48 A N -0.587 122.042 122.820 -0.319 0.000 1.933 48 A HA -0.134 4.187 4.320 0.001 0.000 0.218 48 A C 1.960 179.454 177.584 -0.150 0.000 1.175 48 A CA 2.139 54.030 52.037 -0.243 0.000 0.628 48 A CB -0.423 18.400 19.000 -0.295 0.000 0.814 48 A HN 0.536 nan 8.150 nan 0.000 0.444 49 E N 0.318 120.373 120.200 -0.241 0.000 2.106 49 E HA -0.147 4.204 4.350 0.001 0.000 0.192 49 E C 1.812 178.111 176.600 -0.502 0.000 0.984 49 E CA 1.321 57.529 56.400 -0.321 0.000 0.806 49 E CB -0.167 29.358 29.700 -0.292 0.000 0.750 49 E HN 0.529 nan 8.360 nan 0.000 0.458 50 E N -0.390 119.573 120.200 -0.396 0.000 2.110 50 E HA -0.208 4.143 4.350 0.001 0.000 0.193 50 E C 1.903 178.481 176.600 -0.035 0.000 0.988 50 E CA 1.023 57.308 56.400 -0.192 0.000 0.804 50 E CB -0.629 29.055 29.700 -0.026 0.000 0.745 50 E HN 0.451 nan 8.360 nan 0.000 0.458 51 Y N 2.267 122.488 120.300 -0.131 0.000 2.242 51 Y HA -0.157 4.393 4.550 0.001 0.000 0.291 51 Y C 2.059 177.929 175.900 -0.050 0.000 1.137 51 Y CA 1.440 59.501 58.100 -0.065 0.000 1.181 51 Y CB 0.150 38.563 38.460 -0.077 0.000 0.989 51 Y HN -0.078 nan 8.280 nan 0.000 0.527 52 E N -0.249 119.892 120.200 -0.097 0.000 2.085 52 E HA -0.264 4.087 4.350 0.001 0.000 0.194 52 E C 2.022 178.593 176.600 -0.048 0.000 0.994 52 E CA 2.016 58.339 56.400 -0.129 0.000 0.801 52 E CB -0.729 28.908 29.700 -0.105 0.000 0.743 52 E HN 0.751 nan 8.360 nan 0.000 0.453 53 H N 0.403 119.477 119.070 0.006 0.000 2.319 53 H HA -0.072 4.485 4.556 0.001 0.000 0.299 53 H C 2.139 177.436 175.328 -0.052 0.000 1.092 53 H CA 0.917 57.004 56.048 0.064 0.000 1.302 53 H CB 0.024 29.855 29.762 0.115 0.000 1.373 53 H HN 0.212 nan 8.280 nan 0.000 0.497 54 A N 1.570 124.400 122.820 0.016 0.000 1.883 54 A HA -0.223 4.098 4.320 0.001 0.000 0.217 54 A C 2.144 179.647 177.584 -0.134 0.000 1.186 54 A CA 1.739 53.731 52.037 -0.075 0.000 0.624 54 A CB -0.343 18.586 19.000 -0.118 0.000 0.822 54 A HN 0.327 nan 8.150 nan 0.000 0.444 55 K N -0.278 119.964 120.400 -0.263 0.000 2.057 55 K HA -0.145 4.176 4.320 0.001 0.000 0.207 55 K C 2.048 178.614 176.600 -0.057 0.000 1.049 55 K CA 1.657 57.815 56.287 -0.216 0.000 0.931 55 K CB -0.181 32.147 32.500 -0.286 0.000 0.714 55 K HN 0.447 nan 8.250 nan 0.000 0.440 56 K N 0.707 121.110 120.400 0.006 0.000 2.148 56 K HA -0.053 4.268 4.320 0.001 0.000 0.204 56 K C 2.130 178.921 176.600 0.319 0.000 1.050 56 K CA 0.832 57.185 56.287 0.110 0.000 0.942 56 K CB -0.044 32.441 32.500 -0.025 0.000 0.724 56 K HN 0.094 nan 8.250 nan 0.000 0.446 57 L N 0.742 122.113 121.223 0.247 0.000 2.027 57 L HA -0.154 4.187 4.340 0.001 0.000 0.206 57 L C 2.342 179.299 176.870 0.145 0.000 1.074 57 L CA 1.071 56.053 54.840 0.235 0.000 0.745 57 L CB -0.395 41.713 42.059 0.083 0.000 0.898 57 L HN 0.125 nan 8.230 nan 0.000 0.433 58 I N -0.019 120.588 120.570 0.062 0.000 2.208 58 I HA -0.339 3.832 4.170 0.001 0.000 0.245 58 I C 2.450 178.574 176.117 0.011 0.000 1.097 58 I CA 1.550 62.861 61.300 0.018 0.000 1.363 58 I CB -0.222 37.766 38.000 -0.020 0.000 1.051 58 I HN 0.180 nan 8.210 nan 0.000 0.413 59 I N -0.033 120.554 120.570 0.029 0.000 2.151 59 I HA -0.357 3.814 4.170 0.001 0.000 0.243 59 I C 2.504 178.620 176.117 -0.002 0.000 1.080 59 I CA 1.661 62.972 61.300 0.018 0.000 1.339 59 I CB -0.428 37.596 38.000 0.040 0.000 1.039 59 I HN 0.165 nan 8.210 nan 0.000 0.409 60 F N 1.429 121.264 119.950 -0.192 0.000 2.171 60 F HA -0.202 4.326 4.527 0.001 0.000 0.300 60 F C 2.176 177.819 175.800 -0.261 0.000 1.090 60 F CA 1.604 59.360 58.000 -0.407 0.000 1.293 60 F CB -0.237 38.166 39.000 -0.994 0.000 1.013 60 F HN -0.099 nan 8.300 nan 0.000 0.486 61 L N -0.183 120.942 121.223 -0.163 0.000 2.056 61 L HA -0.238 4.103 4.340 0.001 0.000 0.207 61 L C 2.274 179.026 176.870 -0.197 0.000 1.078 61 L CA 1.162 55.884 54.840 -0.197 0.000 0.749 61 L CB -0.937 41.084 42.059 -0.064 0.000 0.901 61 L HN 0.108 nan 8.230 nan 0.000 0.433 62 N N 0.348 118.969 118.700 -0.133 0.000 2.104 62 N HA -0.212 4.529 4.740 0.001 0.000 0.190 62 N C 1.758 177.182 175.510 -0.142 0.000 1.024 62 N CA 1.371 54.355 53.050 -0.109 0.000 0.853 62 N CB -0.200 38.246 38.487 -0.068 0.000 1.008 62 N HN 0.412 nan 8.380 nan 0.000 0.424 63 E N 0.282 120.369 120.200 -0.188 0.000 2.150 63 E HA 0.016 4.367 4.350 0.001 0.000 0.193 63 E C 0.671 177.124 176.600 -0.244 0.000 0.985 63 E CA 0.518 56.803 56.400 -0.192 0.000 0.814 63 E CB -0.013 29.577 29.700 -0.184 0.000 0.752 63 E HN 0.386 nan 8.360 nan 0.000 0.466 64 N N 1.110 119.595 118.700 -0.358 0.000 2.314 64 N HA -0.004 4.737 4.740 0.001 0.000 0.200 64 N C -0.459 174.929 175.510 -0.203 0.000 1.135 64 N CA 0.022 52.877 53.050 -0.326 0.000 0.835 64 N CB 0.380 38.567 38.487 -0.501 0.000 0.989 64 N HN 0.043 nan 8.380 nan 0.000 0.478 65 N N 0.325 118.929 118.700 -0.160 0.000 2.727 65 N HA -0.145 4.596 4.740 0.001 0.000 0.249 65 N C -1.166 174.281 175.510 -0.106 0.000 1.048 65 N CA 0.456 53.438 53.050 -0.114 0.000 0.714 65 N CB -1.356 37.074 38.487 -0.095 0.000 0.959 65 N HN 0.024 nan 8.380 nan 0.000 0.544 66 V N 0.612 120.453 119.914 -0.120 0.000 2.370 66 V HA 0.368 4.489 4.120 0.001 0.000 0.279 66 V C -1.801 174.252 176.094 -0.068 0.000 1.029 66 V CA -1.538 60.706 62.300 -0.093 0.000 0.870 66 V CB 1.661 33.419 31.823 -0.108 0.000 0.984 66 V HN -0.016 nan 8.190 nan 0.000 0.451 67 P HA 0.082 nan 4.420 nan 0.000 0.264 67 P C -0.439 176.845 177.300 -0.026 0.000 1.193 67 P CA 0.052 63.131 63.100 -0.035 0.000 0.763 67 P CB 0.394 32.077 31.700 -0.028 0.000 0.810 68 V N 5.250 125.152 119.914 -0.020 0.000 2.488 68 V HA 0.086 4.207 4.120 0.001 0.000 0.277 68 V C 0.605 176.698 176.094 -0.002 0.000 1.046 68 V CA 0.186 62.481 62.300 -0.009 0.000 0.986 68 V CB 0.270 32.089 31.823 -0.006 0.000 0.989 68 V HN 0.484 nan 8.190 nan 0.000 0.475 69 Q N 5.349 125.151 119.800 0.003 0.000 2.508 69 Q HA 0.487 4.828 4.340 0.001 0.000 0.247 69 Q C -1.062 174.946 176.000 0.014 0.000 1.047 69 Q CA -0.283 55.523 55.803 0.006 0.000 0.783 69 Q CB 1.544 30.284 28.738 0.004 0.000 1.172 69 Q HN 0.656 nan 8.270 nan 0.000 0.515 70 L N 2.628 123.862 121.223 0.018 0.000 2.313 70 L HA 0.347 4.688 4.340 0.001 0.000 0.282 70 L C 0.819 177.704 176.870 0.023 0.000 1.092 70 L CA -0.272 54.583 54.840 0.026 0.000 0.831 70 L CB 0.455 42.533 42.059 0.032 0.000 1.159 70 L HN 0.556 nan 8.230 nan 0.000 0.442 71 T N -0.672 113.897 114.554 0.026 0.000 2.923 71 T HA 0.412 4.763 4.350 0.001 0.000 0.281 71 T C 0.308 175.023 174.700 0.024 0.000 0.995 71 T CA -0.812 61.301 62.100 0.022 0.000 0.985 71 T CB 1.448 70.328 68.868 0.021 0.000 1.114 71 T HN 0.410 nan 8.240 nan 0.000 0.548 72 S N 0.332 116.043 115.700 0.019 0.000 2.576 72 S HA 0.481 4.951 4.470 0.001 0.000 0.276 72 S C -0.146 174.467 174.600 0.021 0.000 1.339 72 S CA -0.520 57.691 58.200 0.018 0.000 1.039 72 S CB -0.433 62.774 63.200 0.013 0.000 0.902 72 S HN 0.558 nan 8.310 nan 0.000 0.516 73 I N 1.283 121.865 120.570 0.021 0.000 2.619 73 I HA 0.262 4.433 4.170 0.001 0.000 0.292 73 I C 0.085 176.211 176.117 0.015 0.000 1.100 73 I CA -0.608 60.706 61.300 0.022 0.000 1.043 73 I CB 2.150 40.168 38.000 0.031 0.000 1.239 73 I HN 0.412 nan 8.210 nan 0.000 0.420 74 S N 3.151 118.858 115.700 0.011 0.000 2.573 74 S HA 0.345 4.816 4.470 0.001 0.000 0.277 74 S C 0.480 175.083 174.600 0.005 0.000 1.346 74 S CA -0.565 57.638 58.200 0.005 0.000 1.034 74 S CB 0.841 64.042 63.200 0.001 0.000 0.879 74 S HN 0.712 nan 8.310 nan 0.000 0.528 75 A N 4.085 126.905 122.820 0.001 0.000 2.520 75 A HA 0.389 4.710 4.320 0.001 0.000 0.235 75 A C -1.699 175.892 177.584 0.012 0.000 1.065 75 A CA -0.911 51.127 52.037 0.002 0.000 0.764 75 A CB -0.624 18.367 19.000 -0.015 0.000 1.002 75 A HN 0.594 nan 8.150 nan 0.000 0.502 76 P HA 0.238 nan 4.420 nan 0.000 0.274 76 P C -0.320 177.021 177.300 0.067 0.000 1.237 76 P CA -0.423 62.695 63.100 0.029 0.000 0.793 76 P CB 0.487 32.212 31.700 0.041 0.000 0.977 77 E N 1.156 121.373 120.200 0.028 0.000 2.452 77 E HA -0.126 4.225 4.350 0.001 0.000 0.261 77 E C 0.803 177.391 176.600 -0.021 0.000 0.987 77 E CA 0.611 56.975 56.400 -0.060 0.000 0.926 77 E CB 0.080 29.637 29.700 -0.239 0.000 0.934 77 E HN 0.534 nan 8.360 nan 0.000 0.452 78 H N 2.454 121.380 119.070 -0.240 0.000 3.241 78 H HA 0.361 4.918 4.556 0.001 0.000 0.260 78 H C -0.325 174.930 175.328 -0.121 0.000 1.084 78 H CA -0.331 55.695 56.048 -0.036 0.000 1.203 78 H CB 0.318 30.120 29.762 0.066 0.000 1.524 78 H HN 0.221 nan 8.280 nan 0.000 0.521 79 K N 0.956 120.805 120.400 -0.918 0.000 2.213 79 K HA 0.473 4.794 4.320 0.001 0.000 0.270 79 K C -1.500 174.495 176.600 -1.008 0.000 1.002 79 K CA -0.484 55.410 56.287 -0.654 0.000 0.868 79 K CB 1.597 33.756 32.500 -0.568 0.000 1.093 79 K HN -0.077 nan 8.250 nan 0.000 0.454 80 F N 0.177 119.899 119.950 -0.379 0.000 2.613 80 F HA 0.241 4.769 4.527 0.002 0.000 0.314 80 F C 1.269 176.743 175.800 -0.543 0.000 1.075 80 F CA -0.788 56.813 58.000 -0.665 0.000 0.945 80 F CB 1.889 40.161 39.000 -1.214 0.000 1.310 80 F HN 0.526 nan 8.300 nan 0.000 0.467 81 E N 0.663 120.721 120.200 -0.236 0.000 2.190 81 E HA 0.355 4.706 4.350 0.001 0.000 0.191 81 E C 0.601 177.133 176.600 -0.113 0.000 0.978 81 E CA 0.458 56.794 56.400 -0.107 0.000 0.839 81 E CB 0.503 30.169 29.700 -0.057 0.000 0.787 81 E HN 0.781 nan 8.360 nan 0.000 0.473 82 G N -0.514 108.066 108.800 -0.367 0.000 2.315 82 G HA2 0.062 4.023 3.960 0.001 0.000 0.294 82 G HA3 0.062 4.023 3.960 0.001 0.000 0.294 82 G C -0.318 174.450 174.900 -0.219 0.000 1.300 82 G CA -0.702 44.284 45.100 -0.191 0.000 0.843 82 G HN 0.012 nan 8.290 nan 0.000 0.527 83 L N 0.411 121.668 121.223 0.056 0.000 1.989 83 L HA 0.043 4.383 4.340 0.001 0.000 0.211 83 L C 2.959 179.935 176.870 0.176 0.000 1.071 83 L CA 3.539 58.472 54.840 0.154 0.000 0.749 83 L CB -0.948 41.231 42.059 0.200 0.000 0.890 83 L HN 0.709 nan 8.230 nan 0.000 0.431 84 T N -0.743 113.873 114.554 0.103 0.000 2.684 84 T HA -0.274 4.077 4.350 0.001 0.000 0.267 84 T C 1.782 176.544 174.700 0.104 0.000 1.036 84 T CA 1.697 63.859 62.100 0.103 0.000 1.148 84 T CB -0.290 68.608 68.868 0.050 0.000 0.863 84 T HN 0.465 nan 8.240 nan 0.000 0.436 85 Q N 0.296 120.112 119.800 0.027 0.000 2.124 85 Q HA -0.093 4.248 4.340 0.001 0.000 0.202 85 Q C 2.383 178.375 176.000 -0.014 0.000 0.977 85 Q CA 1.273 57.078 55.803 0.003 0.000 0.850 85 Q CB -0.301 28.411 28.738 -0.043 0.000 0.901 85 Q HN 0.551 nan 8.270 nan 0.000 0.429 86 I N -0.179 120.321 120.570 -0.118 0.000 2.226 86 I HA -0.266 3.905 4.170 0.001 0.000 0.245 86 I C 1.802 177.807 176.117 -0.187 0.000 1.100 86 I CA 1.147 62.266 61.300 -0.301 0.000 1.374 86 I CB -0.246 37.442 38.000 -0.520 0.000 1.057 86 I HN 0.153 nan 8.210 nan 0.000 0.413 87 F N 0.732 120.709 119.950 0.045 0.000 2.367 87 F HA -0.113 4.415 4.527 0.001 0.000 0.298 87 F C 2.599 178.517 175.800 0.197 0.000 1.094 87 F CA 0.879 58.979 58.000 0.166 0.000 1.409 87 F CB -0.329 38.734 39.000 0.105 0.000 1.064 87 F HN 0.052 nan 8.300 nan 0.000 0.528 88 Q N 0.293 120.249 119.800 0.261 0.000 2.046 88 Q HA -0.190 4.151 4.340 0.001 0.000 0.200 88 Q C 2.179 178.289 176.000 0.184 0.000 0.975 88 Q CA 1.366 57.303 55.803 0.224 0.000 0.836 88 Q CB -0.198 28.625 28.738 0.142 0.000 0.896 88 Q HN 0.342 nan 8.270 nan 0.000 0.428 89 K N 0.341 120.804 120.400 0.104 0.000 2.063 89 K HA -0.148 4.172 4.320 0.001 0.000 0.208 89 K C 2.133 178.772 176.600 0.066 0.000 1.048 89 K CA 1.211 57.535 56.287 0.060 0.000 0.928 89 K CB -0.205 32.316 32.500 0.034 0.000 0.713 89 K HN 0.151 nan 8.250 nan 0.000 0.442 90 A N 0.780 123.642 122.820 0.071 0.000 1.877 90 A HA -0.207 4.114 4.320 0.001 0.000 0.216 90 A C 2.074 179.721 177.584 0.104 0.000 1.186 90 A CA 1.320 53.406 52.037 0.081 0.000 0.620 90 A CB -0.782 18.314 19.000 0.161 0.000 0.822 90 A HN 0.389 nan 8.150 nan 0.000 0.443 91 Y N 1.093 121.461 120.300 0.113 0.000 2.128 91 Y HA -0.195 4.356 4.550 0.001 0.000 0.284 91 Y C 2.235 178.178 175.900 0.071 0.000 1.154 91 Y CA 1.996 60.167 58.100 0.119 0.000 1.149 91 Y CB -0.536 38.046 38.460 0.204 0.000 0.976 91 Y HN 0.500 nan 8.280 nan 0.000 0.505 92 E N -1.436 118.744 120.200 -0.033 0.000 2.118 92 E HA -0.312 4.039 4.350 0.001 0.000 0.195 92 E C 2.002 178.576 176.600 -0.044 0.000 0.992 92 E CA 1.486 57.817 56.400 -0.115 0.000 0.804 92 E CB -0.401 29.284 29.700 -0.026 0.000 0.741 92 E HN 0.634 nan 8.360 nan 0.000 0.458 93 H N 1.102 120.133 119.070 -0.065 0.000 2.326 93 H HA -0.062 4.495 4.556 0.001 0.000 0.301 93 H C 1.946 177.273 175.328 -0.001 0.000 1.081 93 H CA 1.470 57.503 56.048 -0.026 0.000 1.334 93 H CB 0.239 29.955 29.762 -0.076 0.000 1.385 93 H HN -0.001 nan 8.280 nan 0.000 0.504 94 E N 0.636 120.788 120.200 -0.081 0.000 2.110 94 E HA -0.188 4.163 4.350 0.001 0.000 0.193 94 E C 2.225 178.737 176.600 -0.147 0.000 0.988 94 E CA 1.028 57.358 56.400 -0.117 0.000 0.804 94 E CB -0.172 29.488 29.700 -0.067 0.000 0.745 94 E HN 0.700 nan 8.360 nan 0.000 0.458 95 Q N -0.260 119.427 119.800 -0.189 0.000 2.050 95 Q HA -0.183 4.157 4.340 0.001 0.000 0.202 95 Q C 2.312 178.235 176.000 -0.128 0.000 0.980 95 Q CA 1.374 57.063 55.803 -0.189 0.000 0.840 95 Q CB -0.346 28.224 28.738 -0.281 0.000 0.898 95 Q HN 0.506 nan 8.270 nan 0.000 0.424 96 H N 0.478 119.426 119.070 -0.203 0.000 2.352 96 H HA -0.137 4.420 4.556 0.001 0.000 0.299 96 H C 1.884 177.094 175.328 -0.197 0.000 1.097 96 H CA 1.210 57.150 56.048 -0.180 0.000 1.311 96 H CB 0.261 29.920 29.762 -0.171 0.000 1.377 96 H HN 0.168 nan 8.280 nan 0.000 0.504 97 I N 0.808 121.121 120.570 -0.429 0.000 2.226 97 I HA -0.218 3.953 4.170 0.001 0.000 0.245 97 I C 2.702 178.614 176.117 -0.341 0.000 1.100 97 I CA 0.857 61.905 61.300 -0.420 0.000 1.374 97 I CB -1.315 36.511 38.000 -0.290 0.000 1.057 97 I HN 0.222 nan 8.210 nan 0.000 0.413 98 S N 0.186 115.730 115.700 -0.260 0.000 2.359 98 S HA -0.248 4.222 4.470 0.001 0.000 0.224 98 S C 1.975 176.447 174.600 -0.214 0.000 1.035 98 S CA 1.582 59.650 58.200 -0.221 0.000 1.018 98 S CB -0.234 62.889 63.200 -0.129 0.000 0.876 98 S HN 0.472 nan 8.310 nan 0.000 0.448 99 E N 0.905 120.990 120.200 -0.192 0.000 2.058 99 E HA -0.179 4.172 4.350 0.001 0.000 0.194 99 E C 2.234 178.725 176.600 -0.182 0.000 0.997 99 E CA 1.524 57.832 56.400 -0.154 0.000 0.801 99 E CB -0.157 29.476 29.700 -0.112 0.000 0.746 99 E HN 0.613 nan 8.360 nan 0.000 0.450 100 S N 0.405 115.938 115.700 -0.277 0.000 2.368 100 S HA -0.175 4.296 4.470 0.001 0.000 0.225 100 S C 2.067 176.554 174.600 -0.189 0.000 1.030 100 S CA 1.261 59.313 58.200 -0.246 0.000 0.999 100 S CB -0.637 62.353 63.200 -0.350 0.000 0.844 100 S HN 0.336 nan 8.310 nan 0.000 0.459 101 I N 2.564 122.987 120.570 -0.245 0.000 2.179 101 I HA -0.186 3.985 4.170 0.001 0.000 0.242 101 I C 2.440 178.437 176.117 -0.200 0.000 1.088 101 I CA 1.300 62.441 61.300 -0.265 0.000 1.357 101 I CB -0.737 36.971 38.000 -0.487 0.000 1.051 101 I HN 0.291 nan 8.210 nan 0.000 0.409 102 N N 1.176 119.768 118.700 -0.180 0.000 2.149 102 N HA -0.226 4.515 4.740 0.001 0.000 0.188 102 N C 1.647 177.116 175.510 -0.067 0.000 1.019 102 N CA 1.488 54.466 53.050 -0.121 0.000 0.857 102 N CB -0.779 37.648 38.487 -0.099 0.000 0.997 102 N HN 0.371 nan 8.380 nan 0.000 0.426 103 N N 1.182 119.843 118.700 -0.066 0.000 2.069 103 N HA -0.050 4.691 4.740 0.001 0.000 0.191 103 N C 1.651 177.165 175.510 0.008 0.000 1.031 103 N CA 0.954 53.989 53.050 -0.025 0.000 0.852 103 N CB -0.210 38.254 38.487 -0.039 0.000 1.018 103 N HN 0.255 nan 8.380 nan 0.000 0.423 104 I N -0.557 120.001 120.570 -0.020 0.000 2.179 104 I HA -0.219 3.952 4.170 0.001 0.000 0.242 104 I C 2.085 178.235 176.117 0.056 0.000 1.088 104 I CA 0.747 62.057 61.300 0.016 0.000 1.357 104 I CB -0.459 37.540 38.000 -0.002 0.000 1.051 104 I HN -0.007 nan 8.210 nan 0.000 0.409 105 V N 1.207 121.117 119.914 -0.005 0.000 2.332 105 V HA -0.341 3.780 4.120 0.001 0.000 0.248 105 V C 2.250 178.417 176.094 0.123 0.000 1.055 105 V CA 2.469 64.776 62.300 0.011 0.000 1.038 105 V CB -0.729 31.022 31.823 -0.120 0.000 0.651 105 V HN 0.499 nan 8.190 nan 0.000 0.450 106 D N -0.740 119.711 120.400 0.085 0.000 2.117 106 D HA -0.247 4.394 4.640 0.001 0.000 0.197 106 D C 2.064 178.416 176.300 0.086 0.000 0.987 106 D CA 1.720 55.772 54.000 0.086 0.000 0.829 106 D CB -0.168 40.665 40.800 0.055 0.000 0.961 106 D HN 0.657 nan 8.370 nan 0.000 0.460 107 H N -0.756 118.325 119.070 0.019 0.000 2.423 107 H HA 0.102 4.659 4.556 0.001 0.000 0.297 107 H C 1.880 177.213 175.328 0.009 0.000 1.075 107 H CA 1.639 57.694 56.048 0.011 0.000 1.342 107 H CB -0.118 29.649 29.762 0.009 0.000 1.395 107 H HN 0.179 nan 8.280 nan 0.000 0.530 108 A N 0.631 123.527 122.820 0.125 0.000 1.902 108 A HA -0.122 4.199 4.320 0.001 0.000 0.217 108 A C 2.457 179.978 177.584 -0.105 0.000 1.181 108 A CA 1.581 53.652 52.037 0.057 0.000 0.623 108 A CB -0.757 18.331 19.000 0.147 0.000 0.818 108 A HN 0.514 nan 8.150 nan 0.000 0.443 109 I N -0.547 119.994 120.570 -0.047 0.000 2.179 109 I HA -0.292 3.879 4.170 0.001 0.000 0.242 109 I C 2.473 178.501 176.117 -0.148 0.000 1.088 109 I CA 1.735 62.951 61.300 -0.139 0.000 1.357 109 I CB -0.278 37.713 38.000 -0.015 0.000 1.051 109 I HN 0.300 nan 8.210 nan 0.000 0.409 110 K N 0.442 120.759 120.400 -0.138 0.000 2.147 110 K HA -0.126 4.195 4.320 0.001 0.000 0.205 110 K C 1.875 178.358 176.600 -0.195 0.000 1.049 110 K CA 1.790 57.980 56.287 -0.160 0.000 0.936 110 K CB -0.152 32.236 32.500 -0.185 0.000 0.722 110 K HN 0.381 nan 8.250 nan 0.000 0.446 111 S N 0.153 115.700 115.700 -0.255 0.000 2.577 111 S HA 0.164 4.635 4.470 0.001 0.000 0.219 111 S C 0.109 174.634 174.600 -0.125 0.000 0.962 111 S CA -0.303 57.783 58.200 -0.189 0.000 0.921 111 S CB 0.041 63.117 63.200 -0.208 0.000 0.789 111 S HN 0.171 nan 8.310 nan 0.000 0.497 112 K N 0.695 120.991 120.400 -0.173 0.000 3.160 112 K HA -0.156 4.165 4.320 0.001 0.000 0.280 112 K C -0.770 175.724 176.600 -0.177 0.000 1.154 112 K CA 0.930 57.119 56.287 -0.163 0.000 0.822 112 K CB -1.616 30.886 32.500 0.004 0.000 1.239 112 K HN 0.454 nan 8.250 nan 0.000 0.489 113 D N 0.363 120.631 120.400 -0.220 0.000 2.563 113 D HA 0.067 4.708 4.640 0.001 0.000 0.222 113 D C 0.824 177.078 176.300 -0.078 0.000 1.145 113 D CA -0.112 53.848 54.000 -0.066 0.000 1.001 113 D CB 0.273 41.091 40.800 0.030 0.000 1.049 113 D HN 0.226 nan 8.370 nan 0.000 0.515 114 H N 1.521 120.659 119.070 0.112 0.000 2.512 114 H HA 0.056 4.613 4.556 0.001 0.000 0.279 114 H C 1.773 177.230 175.328 0.216 0.000 0.999 114 H CA 0.892 57.024 56.048 0.139 0.000 1.283 114 H CB 0.391 30.169 29.762 0.027 0.000 1.421 114 H HN 0.481 nan 8.280 nan 0.000 0.554 115 A N 0.767 123.754 122.820 0.279 0.000 1.883 115 A HA -0.185 4.136 4.320 0.001 0.000 0.217 115 A C 2.572 180.359 177.584 0.339 0.000 1.186 115 A CA 2.272 54.484 52.037 0.292 0.000 0.624 115 A CB -0.920 18.235 19.000 0.258 0.000 0.822 115 A HN 0.336 nan 8.150 nan 0.000 0.444 116 T N -0.992 113.758 114.554 0.327 0.000 2.746 116 T HA -0.113 4.237 4.350 0.001 0.000 0.267 116 T C 1.605 176.413 174.700 0.181 0.000 1.039 116 T CA 1.436 63.695 62.100 0.265 0.000 1.142 116 T CB -0.424 68.609 68.868 0.276 0.000 0.866 116 T HN 0.468 nan 8.240 nan 0.000 0.444 117 F N 2.830 122.822 119.950 0.069 0.000 2.065 117 F HA -0.209 4.319 4.527 0.001 0.000 0.298 117 F C 2.394 178.224 175.800 0.050 0.000 1.112 117 F CA 1.655 59.681 58.000 0.043 0.000 1.212 117 F CB -0.357 38.686 39.000 0.070 0.000 0.975 117 F HN 0.117 nan 8.300 nan 0.000 0.476 118 N N 0.102 119.011 118.700 0.347 0.000 2.069 118 N HA -0.289 4.452 4.740 0.001 0.000 0.191 118 N C 2.189 177.748 175.510 0.082 0.000 1.031 118 N CA 1.785 54.971 53.050 0.228 0.000 0.852 118 N CB -0.638 38.015 38.487 0.278 0.000 1.018 118 N HN 0.461 nan 8.380 nan 0.000 0.423 119 F N 1.650 121.567 119.950 -0.056 0.000 2.161 119 F HA -0.069 4.458 4.527 0.001 0.000 0.300 119 F C 2.028 177.705 175.800 -0.206 0.000 1.089 119 F CA 1.054 58.972 58.000 -0.137 0.000 1.282 119 F CB -0.195 38.461 39.000 -0.574 0.000 1.010 119 F HN 0.007 nan 8.300 nan 0.000 0.485 120 L N 0.272 121.216 121.223 -0.466 0.000 2.552 120 L HA -0.113 4.228 4.340 0.001 0.000 0.227 120 L C 2.263 178.698 176.870 -0.726 0.000 1.146 120 L CA 0.093 54.523 54.840 -0.683 0.000 0.858 120 L CB -0.589 41.237 42.059 -0.388 0.000 0.969 120 L HN 0.183 nan 8.230 nan 0.000 0.451 121 Q N 0.198 119.677 119.800 -0.533 0.000 2.084 121 Q HA -0.216 4.125 4.340 0.001 0.000 0.202 121 Q C 2.056 177.872 176.000 -0.307 0.000 0.978 121 Q CA 1.835 57.405 55.803 -0.388 0.000 0.844 121 Q CB -0.497 28.110 28.738 -0.218 0.000 0.898 121 Q HN 0.757 nan 8.270 nan 0.000 0.426 122 W N -0.153 120.996 121.300 -0.252 0.000 2.342 122 W HA -0.238 4.424 4.660 0.002 0.000 0.297 122 W C 1.700 178.131 176.519 -0.147 0.000 1.213 122 W CA 0.954 58.184 57.345 -0.191 0.000 1.251 122 W CB -1.297 28.028 29.460 -0.225 0.000 1.136 122 W HN 0.100 nan 8.180 nan 0.000 0.526 123 Y N 2.299 121.693 120.300 -1.510 0.000 2.184 123 Y HA -0.131 4.420 4.550 0.001 0.000 0.290 123 Y C 2.736 178.199 175.900 -0.727 0.000 1.129 123 Y CA 1.828 58.993 58.100 -1.558 0.000 1.144 123 Y CB -1.037 36.234 38.460 -1.981 0.000 0.995 123 Y HN -0.175 nan 8.280 nan 0.000 0.513 124 V N 0.641 120.181 119.914 -0.625 0.000 2.282 124 V HA -0.371 3.750 4.120 0.001 0.000 0.249 124 V C 2.715 178.655 176.094 -0.258 0.000 1.057 124 V CA 2.053 64.077 62.300 -0.459 0.000 1.032 124 V CB -1.683 29.906 31.823 -0.389 0.000 0.645 124 V HN 0.513 nan 8.190 nan 0.000 0.447 125 A N -0.617 122.096 122.820 -0.177 0.000 1.877 125 A HA -0.245 4.076 4.320 0.001 0.000 0.216 125 A C 2.197 179.806 177.584 0.040 0.000 1.186 125 A CA 1.927 53.944 52.037 -0.034 0.000 0.620 125 A CB -0.502 18.498 19.000 0.001 0.000 0.822 125 A HN 0.615 nan 8.150 nan 0.000 0.443 126 E N -1.121 119.099 120.200 0.033 0.000 2.072 126 E HA -0.235 4.116 4.350 0.001 0.000 0.191 126 E C 2.255 178.904 176.600 0.081 0.000 0.985 126 E CA 1.324 57.794 56.400 0.116 0.000 0.801 126 E CB -0.099 29.749 29.700 0.247 0.000 0.750 126 E HN 0.664 nan 8.360 nan 0.000 0.452 127 Q N 0.210 119.962 119.800 -0.081 0.000 2.119 127 Q HA -0.217 4.124 4.340 0.001 0.000 0.201 127 Q C 1.816 177.824 176.000 0.013 0.000 0.972 127 Q CA 1.851 57.604 55.803 -0.084 0.000 0.847 127 Q CB -0.285 28.236 28.738 -0.362 0.000 0.903 127 Q HN 0.378 nan 8.270 nan 0.000 0.433 128 H N 0.273 119.301 119.070 -0.071 0.000 2.293 128 H HA -0.076 4.481 4.556 0.001 0.000 0.300 128 H C 1.884 177.244 175.328 0.054 0.000 1.082 128 H CA 2.183 58.221 56.048 -0.017 0.000 1.308 128 H CB -0.179 29.559 29.762 -0.040 0.000 1.375 128 H HN 0.506 nan 8.280 nan 0.000 0.495 129 E N 0.225 120.419 120.200 -0.010 0.000 2.086 129 E HA -0.275 4.076 4.350 0.001 0.000 0.200 129 E C 2.058 178.685 176.600 0.045 0.000 1.012 129 E CA 1.786 58.180 56.400 -0.009 0.000 0.812 129 E CB -0.069 29.683 29.700 0.086 0.000 0.743 129 E HN 0.720 nan 8.360 nan 0.000 0.453 130 E N 0.268 120.552 120.200 0.139 0.000 2.051 130 E HA -0.235 4.115 4.350 0.001 0.000 0.192 130 E C 2.154 178.939 176.600 0.309 0.000 0.991 130 E CA 1.315 57.873 56.400 0.263 0.000 0.799 130 E CB -0.133 29.787 29.700 0.367 0.000 0.748 130 E HN 0.345 nan 8.360 nan 0.000 0.449 131 E N 0.529 120.838 120.200 0.181 0.000 2.085 131 E HA -0.204 4.147 4.350 0.001 0.000 0.194 131 E C 2.108 178.839 176.600 0.218 0.000 0.994 131 E CA 1.215 57.748 56.400 0.220 0.000 0.801 131 E CB 0.139 29.907 29.700 0.115 0.000 0.743 131 E HN 0.056 nan 8.360 nan 0.000 0.453 132 V N 1.159 121.071 119.914 -0.003 0.000 2.343 132 V HA -0.254 3.867 4.120 0.001 0.000 0.247 132 V C 2.437 178.527 176.094 -0.007 0.000 1.051 132 V CA 1.515 63.782 62.300 -0.056 0.000 1.036 132 V CB -0.504 31.201 31.823 -0.196 0.000 0.654 132 V HN 0.341 nan 8.190 nan 0.000 0.451 133 L N -0.463 120.784 121.223 0.039 0.000 2.012 133 L HA -0.168 4.173 4.340 0.001 0.000 0.210 133 L C 2.151 178.980 176.870 -0.068 0.000 1.073 133 L CA 2.135 56.971 54.840 -0.007 0.000 0.748 133 L CB -0.771 41.312 42.059 0.041 0.000 0.891 133 L HN 0.263 nan 8.230 nan 0.000 0.431 134 F N -0.060 119.912 119.950 0.037 0.000 2.186 134 F HA -0.177 4.351 4.527 0.002 0.000 0.299 134 F C 2.531 178.223 175.800 -0.180 0.000 1.090 134 F CA 1.669 59.712 58.000 0.073 0.000 1.307 134 F CB -0.555 38.594 39.000 0.249 0.000 1.019 134 F HN 0.090 nan 8.300 nan 0.000 0.489 135 K N 0.727 120.983 120.400 -0.240 0.000 2.057 135 K HA -0.201 4.119 4.320 0.001 0.000 0.207 135 K C 1.430 177.843 176.600 -0.312 0.000 1.049 135 K CA 2.027 57.943 56.287 -0.620 0.000 0.931 135 K CB -0.548 31.661 32.500 -0.485 0.000 0.714 135 K HN 0.159 nan 8.250 nan 0.000 0.440 136 D N 0.778 121.062 120.400 -0.193 0.000 2.117 136 D HA -0.089 4.552 4.640 0.001 0.000 0.198 136 D C 2.100 178.294 176.300 -0.177 0.000 0.982 136 D CA 1.019 54.928 54.000 -0.151 0.000 0.828 136 D CB -0.122 40.618 40.800 -0.099 0.000 0.967 136 D HN 0.302 nan 8.370 nan 0.000 0.464 137 I N 0.503 120.925 120.570 -0.245 0.000 2.202 137 I HA -0.188 3.983 4.170 0.001 0.000 0.242 137 I C 2.573 178.468 176.117 -0.371 0.000 1.091 137 I CA 0.456 61.534 61.300 -0.370 0.000 1.368 137 I CB -0.116 37.474 38.000 -0.682 0.000 1.058 137 I HN 0.014 nan 8.210 nan 0.000 0.410 138 L N 0.690 121.762 121.223 -0.253 0.000 2.013 138 L HA -0.307 4.034 4.340 0.001 0.000 0.212 138 L C 2.180 178.951 176.870 -0.165 0.000 1.073 138 L CA 1.921 56.670 54.840 -0.151 0.000 0.753 138 L CB -0.524 41.494 42.059 -0.068 0.000 0.890 138 L HN 0.301 nan 8.230 nan 0.000 0.432 139 D N -0.260 120.031 120.400 -0.183 0.000 2.123 139 D HA -0.222 4.418 4.640 0.001 0.000 0.196 139 D C 2.139 178.327 176.300 -0.187 0.000 0.992 139 D CA 1.206 55.111 54.000 -0.158 0.000 0.833 139 D CB 0.054 40.764 40.800 -0.150 0.000 0.954 139 D HN 0.057 nan 8.370 nan 0.000 0.455 140 K N 0.071 120.323 120.400 -0.247 0.000 2.103 140 K HA 0.069 4.389 4.320 0.001 0.000 0.204 140 K C 2.050 178.467 176.600 -0.304 0.000 1.052 140 K CA 0.358 56.437 56.287 -0.347 0.000 0.945 140 K CB -0.213 31.950 32.500 -0.563 0.000 0.722 140 K HN 0.154 nan 8.250 nan 0.000 0.443 141 I N 0.861 121.273 120.570 -0.264 0.000 2.179 141 I HA -0.258 3.913 4.170 0.001 0.000 0.242 141 I C 1.962 177.996 176.117 -0.138 0.000 1.088 141 I CA 1.209 62.385 61.300 -0.206 0.000 1.357 141 I CB -0.182 37.689 38.000 -0.215 0.000 1.051 141 I HN 0.185 nan 8.210 nan 0.000 0.409 142 E N 0.474 120.603 120.200 -0.118 0.000 2.110 142 E HA -0.234 4.117 4.350 0.001 0.000 0.193 142 E C 2.170 178.715 176.600 -0.091 0.000 0.988 142 E CA 1.120 57.471 56.400 -0.081 0.000 0.804 142 E CB -0.352 29.311 29.700 -0.062 0.000 0.745 142 E HN 0.352 nan 8.360 nan 0.000 0.458 143 L N 1.082 122.232 121.223 -0.121 0.000 2.046 143 L HA -0.136 4.204 4.340 0.001 0.000 0.208 143 L C 2.178 178.978 176.870 -0.116 0.000 1.077 143 L CA 1.368 56.136 54.840 -0.120 0.000 0.747 143 L CB -0.270 41.697 42.059 -0.152 0.000 0.896 143 L HN 0.021 nan 8.230 nan 0.000 0.432 144 I N -0.640 119.848 120.570 -0.137 0.000 2.233 144 I HA 0.078 4.249 4.170 0.001 0.000 0.243 144 I C 1.410 177.478 176.117 -0.081 0.000 1.093 144 I CA 0.735 61.965 61.300 -0.117 0.000 1.380 144 I CB -0.830 37.087 38.000 -0.138 0.000 1.067 144 I HN 0.474 nan 8.210 nan 0.000 0.413 145 G N 1.394 110.151 108.800 -0.072 0.000 2.757 145 G HA2 -0.236 3.725 3.960 0.001 0.000 0.638 145 G HA3 -0.236 3.725 3.960 0.001 0.000 0.638 145 G C 0.091 174.971 174.900 -0.033 0.000 1.344 145 G CA 0.056 45.127 45.100 -0.048 0.000 0.855 145 G HN 0.484 nan 8.290 nan 0.000 0.537 146 N N -0.332 118.356 118.700 -0.019 0.000 2.205 146 N HA 0.069 4.810 4.740 0.001 0.000 0.201 146 N C 0.603 176.107 175.510 -0.009 0.000 1.128 146 N CA 0.133 53.184 53.050 0.001 0.000 0.867 146 N CB 1.203 39.701 38.487 0.019 0.000 0.996 146 N HN 0.782 nan 8.380 nan 0.000 0.503 147 E N 2.072 122.250 120.200 -0.036 0.000 2.408 147 E HA -0.050 4.301 4.350 0.001 0.000 0.259 147 E C 0.754 177.293 176.600 -0.101 0.000 1.110 147 E CA 0.019 56.384 56.400 -0.058 0.000 0.929 147 E CB 0.672 30.330 29.700 -0.070 0.000 0.971 147 E HN 0.350 nan 8.360 nan 0.000 0.438 148 N N 2.504 121.137 118.700 -0.111 0.000 1.141 148 N HA -0.403 4.338 4.740 0.001 0.000 0.146 148 N C 0.723 176.184 175.510 -0.082 0.000 0.300 148 N CA 2.251 55.220 53.050 -0.134 0.000 1.056 148 N CB -1.306 37.044 38.487 -0.229 0.000 1.550 148 N HN 0.746 nan 8.380 nan 0.000 0.439 149 H N 0.396 119.496 119.070 0.050 0.000 2.524 149 H HA 0.419 4.976 4.556 0.002 0.000 0.299 149 H C 1.660 177.061 175.328 0.122 0.000 1.074 149 H CA 0.079 56.184 56.048 0.094 0.000 1.115 149 H CB -0.160 29.659 29.762 0.094 0.000 1.522 149 H HN 0.623 nan 8.280 nan 0.000 0.543 150 G N 1.447 110.268 108.800 0.035 0.000 2.418 150 G HA2 -0.192 3.769 3.960 0.001 0.000 0.217 150 G HA3 -0.192 3.769 3.960 0.001 0.000 0.217 150 G C 1.645 176.581 174.900 0.060 0.000 1.158 150 G CA 0.164 45.281 45.100 0.028 0.000 0.771 150 G HN 0.364 nan 8.290 nan 0.000 0.545 151 L N -0.755 120.520 121.223 0.087 0.000 2.013 151 L HA -0.186 4.155 4.340 0.001 0.000 0.212 151 L C 2.610 179.553 176.870 0.121 0.000 1.073 151 L CA 1.973 56.872 54.840 0.098 0.000 0.753 151 L CB -0.464 41.670 42.059 0.125 0.000 0.890 151 L HN 0.391 nan 8.230 nan 0.000 0.432 152 Y N 0.522 120.862 120.300 0.068 0.000 2.128 152 Y HA -0.295 4.256 4.550 0.001 0.000 0.284 152 Y C 2.370 178.300 175.900 0.050 0.000 1.154 152 Y CA 1.700 59.837 58.100 0.062 0.000 1.149 152 Y CB -0.393 38.111 38.460 0.073 0.000 0.976 152 Y HN 0.036 nan 8.280 nan 0.000 0.505 153 L N -0.276 120.896 121.223 -0.086 0.000 2.046 153 L HA -0.240 4.101 4.340 0.001 0.000 0.208 153 L C 2.800 179.572 176.870 -0.163 0.000 1.077 153 L CA 1.240 55.973 54.840 -0.178 0.000 0.747 153 L CB -1.108 40.953 42.059 0.004 0.000 0.896 153 L HN 0.388 nan 8.230 nan 0.000 0.432 154 A N -0.066 122.691 122.820 -0.105 0.000 1.898 154 A HA -0.281 4.040 4.320 0.001 0.000 0.216 154 A C 1.964 179.489 177.584 -0.099 0.000 1.181 154 A CA 2.081 54.056 52.037 -0.104 0.000 0.620 154 A CB -0.643 18.295 19.000 -0.103 0.000 0.819 154 A HN 0.425 nan 8.150 nan 0.000 0.442 155 D N -1.207 119.132 120.400 -0.102 0.000 2.144 155 D HA -0.147 4.494 4.640 0.001 0.000 0.199 155 D C 2.101 178.314 176.300 -0.145 0.000 0.984 155 D CA 1.229 55.174 54.000 -0.092 0.000 0.834 155 D CB 0.003 40.786 40.800 -0.028 0.000 0.955 155 D HN 0.316 nan 8.370 nan 0.000 0.465 156 Q N -0.901 118.750 119.800 -0.248 0.000 2.172 156 Q HA -0.153 4.188 4.340 0.001 0.000 0.200 156 Q C 1.861 177.775 176.000 -0.145 0.000 0.964 156 Q CA 0.754 56.407 55.803 -0.249 0.000 0.855 156 Q CB -0.544 27.929 28.738 -0.442 0.000 0.918 156 Q HN 0.525 nan 8.270 nan 0.000 0.444 157 Y N 1.155 121.314 120.300 -0.236 0.000 2.145 157 Y HA -0.211 4.340 4.550 0.002 0.000 0.286 157 Y C 2.177 177.934 175.900 -0.238 0.000 1.145 157 Y CA 1.251 59.221 58.100 -0.216 0.000 1.148 157 Y CB -0.235 38.088 38.460 -0.228 0.000 0.981 157 Y HN -0.154 nan 8.280 nan 0.000 0.507 158 V N 0.855 120.602 119.914 -0.278 0.000 2.490 158 V HA -0.291 3.830 4.120 0.001 0.000 0.250 158 V C 2.399 178.329 176.094 -0.274 0.000 1.061 158 V CA 2.213 64.265 62.300 -0.413 0.000 1.064 158 V CB -0.690 30.912 31.823 -0.369 0.000 0.670 158 V HN 0.335 nan 8.190 nan 0.000 0.461 159 K N 0.350 120.647 120.400 -0.172 0.000 2.057 159 K HA -0.137 4.184 4.320 0.001 0.000 0.207 159 K C 2.172 178.709 176.600 -0.104 0.000 1.049 159 K CA 1.536 57.770 56.287 -0.089 0.000 0.931 159 K CB -0.516 31.942 32.500 -0.069 0.000 0.714 159 K HN 0.505 nan 8.250 nan 0.000 0.440 160 G N 1.196 109.888 108.800 -0.180 0.000 2.408 160 G HA2 -0.197 3.764 3.960 0.001 0.000 0.217 160 G HA3 -0.197 3.764 3.960 0.001 0.000 0.217 160 G C 1.478 176.261 174.900 -0.196 0.000 1.150 160 G CA 0.716 45.709 45.100 -0.178 0.000 0.776 160 G HN 0.230 nan 8.290 nan 0.000 0.542 161 I N 1.358 121.743 120.570 -0.307 0.000 2.179 161 I HA -0.178 3.993 4.170 0.001 0.000 0.242 161 I C 3.332 179.437 176.117 -0.019 0.000 1.088 161 I CA 0.991 62.150 61.300 -0.235 0.000 1.357 161 I CB -0.335 37.415 38.000 -0.416 0.000 1.051 161 I HN 0.242 nan 8.210 nan 0.000 0.409 162 A N 0.996 123.861 122.820 0.074 0.000 1.892 162 A HA -0.261 4.060 4.320 0.001 0.000 0.218 162 A C 2.325 179.959 177.584 0.083 0.000 1.188 162 A CA 1.948 54.098 52.037 0.189 0.000 0.631 162 A CB -0.524 18.609 19.000 0.221 0.000 0.822 162 A HN 0.353 nan 8.150 nan 0.000 0.447 163 K N 0.021 120.441 120.400 0.032 0.000 2.097 163 K HA -0.097 4.224 4.320 0.001 0.000 0.205 163 K C 2.406 179.011 176.600 0.009 0.000 1.050 163 K CA 1.487 57.785 56.287 0.019 0.000 0.938 163 K CB -0.186 32.315 32.500 0.001 0.000 0.718 163 K HN 0.666 nan 8.250 nan 0.000 0.442 164 S N 0.923 116.617 115.700 -0.010 0.000 2.428 164 S HA -0.081 4.390 4.470 0.001 0.000 0.230 164 S C 1.732 176.336 174.600 0.005 0.000 1.014 164 S CA 0.583 58.775 58.200 -0.013 0.000 0.957 164 S CB -0.125 63.051 63.200 -0.040 0.000 0.784 164 S HN 0.202 nan 8.310 nan 0.000 0.499 165 R N 1.234 121.747 120.500 0.022 0.000 2.313 165 R HA 0.247 4.588 4.340 0.001 0.000 0.199 165 R C 0.373 176.693 176.300 0.033 0.000 0.958 165 R CA 0.184 56.305 56.100 0.035 0.000 1.047 165 R CB -0.232 30.102 30.300 0.057 0.000 0.955 165 R HN 0.528 nan 8.270 nan 0.000 0.481 1002 Q N 0.366 120.027 119.800 -0.232 0.000 2.156 1002 Q HA -0.231 4.110 4.340 0.001 0.000 0.292 1002 Q C 0.596 176.525 176.000 -0.119 0.000 1.057 1002 Q CA 0.912 56.633 55.803 -0.136 0.000 0.965 1002 Q CB -1.862 26.848 28.738 -0.046 0.000 1.351 1002 Q HN 0.272 nan 8.270 nan 0.000 0.559 1003 S N -0.459 114.982 115.700 -0.432 0.000 2.855 1003 S HA -0.277 4.193 4.470 0.001 0.000 0.444 1003 S C 0.808 175.109 174.600 -0.499 0.000 0.933 1003 S CA 1.258 59.274 58.200 -0.306 0.000 1.142 1003 S CB -1.057 62.054 63.200 -0.149 0.000 0.789 1003 S HN 0.755 nan 8.310 nan 0.000 0.487 1004 H N 1.398 120.508 119.070 0.066 0.000 2.315 1004 H HA -0.234 4.323 4.556 0.001 0.000 0.336 1004 H C 0.723 176.089 175.328 0.063 0.000 0.907 1004 H CA 1.313 57.371 56.048 0.016 0.000 1.144 1004 H CB -1.754 28.016 29.762 0.013 0.000 1.498 1004 H HN 0.893 nan 8.280 nan 0.000 0.476 1005 H N 0.000 119.088 119.070 0.030 0.000 2.539 1005 H HA 0.000 4.557 4.556 0.002 0.000 0.296 1005 H CA 0.000 56.074 56.048 0.044 0.000 1.023 1005 H CB 0.000 29.775 29.762 0.022 0.000 1.292 1005 H HN 0.000 nan 8.280 nan 0.000 0.496