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 3bvk_1_E 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 0.000 177.268 177.300 -0.053 0.000 1.155 0 P CA 0.000 63.064 63.100 -0.061 0.000 0.800 0 P CB 0.000 31.670 31.700 -0.050 0.000 0.726 1 M N 0.243 119.796 119.600 -0.078 0.000 2.556 1 M HA 0.206 4.686 4.480 0.000 0.000 0.245 1 M C 0.188 176.459 176.300 -0.048 0.000 1.128 1 M CA 0.676 55.937 55.300 -0.065 0.000 1.069 1 M CB 0.139 32.683 32.600 -0.094 0.000 1.469 1 M HN 0.205 nan 8.290 nan 0.000 0.494 2 L N -0.416 120.778 121.223 -0.049 0.000 2.322 2 L HA 0.446 4.786 4.340 0.000 0.000 0.269 2 L C 0.639 177.516 176.870 0.012 0.000 1.012 2 L CA -0.981 53.854 54.840 -0.008 0.000 0.815 2 L CB 1.725 43.778 42.059 -0.010 0.000 1.295 2 L HN 0.074 nan 8.230 nan 0.000 0.438 3 S N 0.058 115.782 115.700 0.041 0.000 2.593 3 S HA 0.158 4.628 4.470 0.000 0.000 0.269 3 S C 0.794 175.417 174.600 0.039 0.000 1.334 3 S CA -0.528 57.701 58.200 0.048 0.000 1.015 3 S CB 1.105 64.354 63.200 0.081 0.000 0.912 3 S HN 0.640 nan 8.310 nan 0.000 0.541 4 K N 0.746 121.164 120.400 0.030 0.000 2.074 4 K HA -0.167 4.153 4.320 0.000 0.000 0.209 4 K C 1.388 177.988 176.600 -0.000 0.000 1.048 4 K CA 2.085 58.380 56.287 0.014 0.000 0.926 4 K CB -0.340 32.168 32.500 0.013 0.000 0.713 4 K HN 0.631 nan 8.250 nan 0.000 0.444 5 D N 0.639 121.044 120.400 0.007 0.000 2.117 5 D HA -0.118 4.522 4.640 0.000 0.000 0.198 5 D C 1.890 178.095 176.300 -0.159 0.000 0.982 5 D CA 0.852 54.794 54.000 -0.096 0.000 0.828 5 D CB -0.085 40.648 40.800 -0.111 0.000 0.967 5 D HN 0.074 nan 8.370 nan 0.000 0.464 6 I N 0.921 121.472 120.570 -0.032 0.000 2.252 6 I HA -0.177 3.993 4.170 0.000 0.000 0.245 6 I C 2.487 178.618 176.117 0.023 0.000 1.102 6 I CA 0.670 61.983 61.300 0.021 0.000 1.385 6 I CB -0.722 37.355 38.000 0.130 0.000 1.064 6 I HN 0.036 nan 8.210 nan 0.000 0.414 7 I N 0.776 121.357 120.570 0.018 0.000 2.151 7 I HA -0.366 3.804 4.170 0.000 0.000 0.243 7 I C 2.661 178.779 176.117 0.002 0.000 1.080 7 I CA 1.589 62.896 61.300 0.012 0.000 1.339 7 I CB -0.388 37.611 38.000 -0.002 0.000 1.039 7 I HN 0.212 nan 8.210 nan 0.000 0.409 8 K N 1.153 121.542 120.400 -0.019 0.000 2.057 8 K HA -0.158 4.162 4.320 0.000 0.000 0.207 8 K C 2.176 178.762 176.600 -0.022 0.000 1.049 8 K CA 1.308 57.581 56.287 -0.023 0.000 0.931 8 K CB -0.070 32.408 32.500 -0.036 0.000 0.714 8 K HN 0.229 nan 8.250 nan 0.000 0.440 9 L N 0.808 122.003 121.223 -0.046 0.000 2.046 9 L HA -0.198 4.142 4.340 0.000 0.000 0.208 9 L C 2.339 179.217 176.870 0.014 0.000 1.077 9 L CA 1.026 55.845 54.840 -0.035 0.000 0.747 9 L CB -0.318 41.696 42.059 -0.076 0.000 0.896 9 L HN 0.238 nan 8.230 nan 0.000 0.432 10 L N -0.706 120.541 121.223 0.040 0.000 2.072 10 L HA -0.180 4.160 4.340 0.000 0.000 0.205 10 L C 2.111 179.019 176.870 0.062 0.000 1.079 10 L CA 1.400 56.288 54.840 0.079 0.000 0.752 10 L CB -0.540 41.596 42.059 0.129 0.000 0.906 10 L HN 0.310 nan 8.230 nan 0.000 0.436 11 N N -0.188 118.537 118.700 0.042 0.000 2.120 11 N HA -0.208 4.532 4.740 0.000 0.000 0.188 11 N C 1.711 177.243 175.510 0.036 0.000 1.024 11 N CA 1.181 54.251 53.050 0.033 0.000 0.852 11 N CB 0.035 38.534 38.487 0.020 0.000 1.003 11 N HN 0.317 nan 8.380 nan 0.000 0.424 12 E N 0.118 120.336 120.200 0.031 0.000 2.110 12 E HA -0.244 4.106 4.350 0.000 0.000 0.193 12 E C 1.844 178.476 176.600 0.053 0.000 0.988 12 E CA 0.832 57.254 56.400 0.036 0.000 0.804 12 E CB 0.033 29.746 29.700 0.023 0.000 0.745 12 E HN 0.267 nan 8.360 nan 0.000 0.458 13 Q N 0.364 120.199 119.800 0.057 0.000 2.119 13 Q HA -0.106 4.234 4.340 0.000 0.000 0.201 13 Q C 2.046 178.097 176.000 0.086 0.000 0.972 13 Q CA 0.970 56.822 55.803 0.082 0.000 0.847 13 Q CB -0.018 28.783 28.738 0.105 0.000 0.903 13 Q HN 0.109 nan 8.270 nan 0.000 0.433 14 V N 1.317 121.269 119.914 0.064 0.000 2.287 14 V HA -0.296 3.824 4.120 0.000 0.000 0.248 14 V C 1.919 178.053 176.094 0.067 0.000 1.053 14 V CA 2.083 64.415 62.300 0.052 0.000 1.027 14 V CB -0.659 31.186 31.823 0.037 0.000 0.646 14 V HN 0.476 nan 8.190 nan 0.000 0.447 15 N N -0.073 118.668 118.700 0.067 0.000 2.244 15 N HA -0.134 4.606 4.740 0.000 0.000 0.183 15 N C 1.858 177.426 175.510 0.096 0.000 1.016 15 N CA 1.082 54.176 53.050 0.074 0.000 0.866 15 N CB -0.174 38.349 38.487 0.060 0.000 0.980 15 N HN 0.534 nan 8.380 nan 0.000 0.430 16 K N 1.038 121.502 120.400 0.106 0.000 2.057 16 K HA -0.090 4.230 4.320 0.000 0.000 0.207 16 K C 1.721 178.423 176.600 0.170 0.000 1.049 16 K CA 0.903 57.274 56.287 0.141 0.000 0.931 16 K CB 0.082 32.660 32.500 0.130 0.000 0.714 16 K HN 0.149 nan 8.250 nan 0.000 0.440 17 E N 0.559 120.854 120.200 0.159 0.000 2.072 17 E HA -0.124 4.226 4.350 0.000 0.000 0.191 17 E C 2.020 178.719 176.600 0.165 0.000 0.985 17 E CA 1.135 57.643 56.400 0.180 0.000 0.801 17 E CB -0.088 29.712 29.700 0.166 0.000 0.750 17 E HN 0.360 nan 8.360 nan 0.000 0.452 18 M N 0.570 120.256 119.600 0.143 0.000 2.117 18 M HA -0.179 4.301 4.480 0.000 0.000 0.262 18 M C 2.143 178.521 176.300 0.131 0.000 1.065 18 M CA 1.355 56.752 55.300 0.162 0.000 1.114 18 M CB -0.374 32.314 32.600 0.146 0.000 1.361 18 M HN 0.025 nan 8.290 nan 0.000 0.408 19 N N 0.030 118.799 118.700 0.115 0.000 2.069 19 N HA -0.179 4.561 4.740 0.000 0.000 0.191 19 N C 1.757 177.312 175.510 0.075 0.000 1.031 19 N CA 1.894 54.996 53.050 0.087 0.000 0.852 19 N CB -0.115 38.427 38.487 0.091 0.000 1.018 19 N HN 0.156 nan 8.380 nan 0.000 0.423 20 S N -0.914 114.878 115.700 0.154 0.000 2.370 20 S HA -0.181 4.289 4.470 0.000 0.000 0.226 20 S C 2.042 176.744 174.600 0.170 0.000 1.033 20 S CA 1.743 60.060 58.200 0.195 0.000 1.011 20 S CB -0.939 62.534 63.200 0.454 0.000 0.852 20 S HN 0.498 nan 8.310 nan 0.000 0.457 21 S N 1.187 116.988 115.700 0.169 0.000 2.359 21 S HA -0.152 4.318 4.470 0.000 0.000 0.224 21 S C 1.814 176.466 174.600 0.086 0.000 1.035 21 S CA 1.826 60.102 58.200 0.127 0.000 1.018 21 S CB -0.776 62.489 63.200 0.109 0.000 0.876 21 S HN 0.649 nan 8.310 nan 0.000 0.448 22 N N 1.172 119.906 118.700 0.057 0.000 2.188 22 N HA -0.029 4.711 4.740 0.000 0.000 0.184 22 N C 1.587 177.113 175.510 0.027 0.000 1.018 22 N CA 1.048 54.123 53.050 0.041 0.000 0.858 22 N CB -0.725 37.783 38.487 0.036 0.000 0.989 22 N HN 0.372 nan 8.380 nan 0.000 0.426 23 L N -0.116 121.073 121.223 -0.056 0.000 2.012 23 L HA -0.150 4.190 4.340 0.000 0.000 0.210 23 L C 1.568 178.339 176.870 -0.164 0.000 1.073 23 L CA 1.700 56.438 54.840 -0.170 0.000 0.748 23 L CB -0.854 40.938 42.059 -0.445 0.000 0.891 23 L HN 0.144 nan 8.230 nan 0.000 0.431 24 Y N -1.432 118.861 120.300 -0.012 0.000 2.293 24 Y HA -0.177 4.373 4.550 0.000 0.000 0.291 24 Y C 2.450 178.392 175.900 0.070 0.000 1.137 24 Y CA 1.140 59.253 58.100 0.022 0.000 1.202 24 Y CB -0.463 38.033 38.460 0.059 0.000 0.990 24 Y HN 0.159 nan 8.280 nan 0.000 0.537 25 M N -1.144 118.575 119.600 0.200 0.000 2.117 25 M HA -0.203 4.277 4.480 0.000 0.000 0.262 25 M C 2.488 178.935 176.300 0.245 0.000 1.065 25 M CA 1.449 56.874 55.300 0.209 0.000 1.114 25 M CB -1.342 31.341 32.600 0.137 0.000 1.361 25 M HN 0.220 nan 8.290 nan 0.000 0.408 26 S N 0.102 115.928 115.700 0.211 0.000 2.368 26 S HA -0.078 4.392 4.470 0.000 0.000 0.224 26 S C 1.978 176.783 174.600 0.341 0.000 1.029 26 S CA 1.052 59.426 58.200 0.289 0.000 0.988 26 S CB -0.007 63.369 63.200 0.294 0.000 0.838 26 S HN 0.414 nan 8.310 nan 0.000 0.462 27 M N 0.712 120.398 119.600 0.143 0.000 2.117 27 M HA -0.075 4.405 4.480 0.000 0.000 0.262 27 M C 2.565 178.943 176.300 0.131 0.000 1.065 27 M CA 1.606 56.829 55.300 -0.128 0.000 1.114 27 M CB -0.577 31.826 32.600 -0.328 0.000 1.361 27 M HN 0.441 nan 8.290 nan 0.000 0.408 28 S N -0.247 115.597 115.700 0.239 0.000 2.359 28 S HA -0.196 4.274 4.470 0.000 0.000 0.224 28 S C 2.078 176.928 174.600 0.417 0.000 1.035 28 S CA 2.100 60.491 58.200 0.318 0.000 1.018 28 S CB -0.362 63.095 63.200 0.428 0.000 0.876 28 S HN 0.502 nan 8.310 nan 0.000 0.448 29 S N -0.605 115.358 115.700 0.439 0.000 2.368 29 S HA -0.163 4.307 4.470 0.000 0.000 0.225 29 S C 1.465 176.328 174.600 0.437 0.000 1.030 29 S CA 1.592 60.051 58.200 0.432 0.000 0.999 29 S CB -0.838 62.563 63.200 0.334 0.000 0.844 29 S HN 0.795 nan 8.310 nan 0.000 0.459 30 W N 1.313 122.790 121.300 0.296 0.000 2.335 30 W HA -0.214 4.446 4.660 0.000 0.000 0.311 30 W C 2.566 179.279 176.519 0.324 0.000 1.213 30 W CA 1.775 59.320 57.345 0.333 0.000 1.274 30 W CB -0.870 28.759 29.460 0.282 0.000 1.148 30 W HN 0.361 nan 8.180 nan 0.000 0.498 31 C N -1.006 118.628 119.300 0.556 0.000 2.432 31 C HA -0.226 4.234 4.460 0.000 0.000 0.277 31 C C 2.440 177.536 174.990 0.177 0.000 1.249 31 C CA 1.166 60.401 59.018 0.362 0.000 1.725 31 C CB -1.758 26.122 27.740 0.232 0.000 2.028 31 C HN 0.423 nan 8.230 nan 0.000 0.477 32 Y N 1.363 121.774 120.300 0.185 0.000 2.207 32 Y HA -0.219 4.331 4.550 0.000 0.000 0.287 32 Y C 2.842 178.756 175.900 0.024 0.000 1.156 32 Y CA 1.784 59.943 58.100 0.099 0.000 1.182 32 Y CB -0.405 38.106 38.460 0.085 0.000 0.979 32 Y HN 0.494 nan 8.280 nan 0.000 0.521 33 T N -3.721 110.921 114.554 0.147 0.000 3.129 33 T HA -0.033 4.317 4.350 0.000 0.000 0.251 33 T C 0.655 175.129 174.700 -0.378 0.000 1.117 33 T CA 0.656 62.703 62.100 -0.088 0.000 1.034 33 T CB -0.226 68.567 68.868 -0.124 0.000 0.968 33 T HN 0.416 nan 8.240 nan 0.000 0.526 34 H N 0.813 119.732 119.070 -0.251 0.000 2.510 34 H HA 0.400 4.956 4.556 0.000 0.000 0.266 34 H C 0.333 175.607 175.328 -0.091 0.000 1.146 34 H CA -0.158 55.709 56.048 -0.302 0.000 0.993 34 H CB 0.465 29.783 29.762 -0.739 0.000 1.727 34 H HN 0.309 nan 8.280 nan 0.000 0.590 35 S N 0.555 116.280 115.700 0.042 0.000 3.382 35 S HA -0.169 4.301 4.470 0.000 0.000 0.293 35 S C 0.470 175.134 174.600 0.107 0.000 1.262 35 S CA 0.342 58.587 58.200 0.076 0.000 0.969 35 S CB -1.644 61.594 63.200 0.064 0.000 1.136 35 S HN 0.421 nan 8.310 nan 0.000 0.635 36 L N 2.161 123.448 121.223 0.107 0.000 2.701 36 L HA 0.264 4.604 4.340 0.000 0.000 0.237 36 L C 1.273 178.134 176.870 -0.016 0.000 1.204 36 L CA -0.365 54.531 54.840 0.094 0.000 1.109 36 L CB 0.314 42.474 42.059 0.168 0.000 1.409 36 L HN 0.225 nan 8.230 nan 0.000 0.428 37 D N 0.085 120.476 120.400 -0.014 0.000 2.312 37 D HA -0.111 4.529 4.640 0.000 0.000 0.211 37 D C 1.698 177.918 176.300 -0.133 0.000 0.964 37 D CA 0.937 54.860 54.000 -0.128 0.000 0.877 37 D CB 0.218 41.102 40.800 0.140 0.000 0.924 37 D HN 0.380 nan 8.370 nan 0.000 0.515 38 G N 0.986 109.763 108.800 -0.038 0.000 2.414 38 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 38 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 38 G C 1.813 176.727 174.900 0.023 0.000 1.188 38 G CA 1.463 46.554 45.100 -0.014 0.000 0.783 38 G HN 0.479 nan 8.290 nan 0.000 0.537 39 A N 0.845 123.690 122.820 0.041 0.000 1.930 39 A HA 0.182 4.502 4.320 0.000 0.000 0.217 39 A C 2.691 180.355 177.584 0.133 0.000 1.175 39 A CA 2.029 54.182 52.037 0.193 0.000 0.627 39 A CB -1.062 18.110 19.000 0.288 0.000 0.815 39 A HN 0.533 nan 8.150 nan 0.000 0.443 40 G N 0.057 108.734 108.800 -0.205 0.000 2.446 40 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 40 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 40 G C 1.507 176.255 174.900 -0.253 0.000 1.168 40 G CA 1.326 46.044 45.100 -0.637 0.000 0.771 40 G HN 0.513 nan 8.290 nan 0.000 0.551 41 L N -0.359 120.779 121.223 -0.141 0.000 2.017 41 L HA 0.101 4.441 4.340 0.000 0.000 0.208 41 L C 2.486 179.515 176.870 0.265 0.000 1.073 41 L CA 1.823 56.783 54.840 0.199 0.000 0.745 41 L CB -0.775 41.385 42.059 0.168 0.000 0.894 41 L HN 0.225 nan 8.230 nan 0.000 0.432 42 F N -0.250 119.761 119.950 0.100 0.000 2.095 42 F HA -0.256 4.271 4.527 0.000 0.000 0.298 42 F C 2.044 177.945 175.800 0.168 0.000 1.104 42 F CA 2.057 60.119 58.000 0.104 0.000 1.232 42 F CB -0.310 38.727 39.000 0.063 0.000 0.987 42 F HN 0.075 nan 8.300 nan 0.000 0.475 43 L N -1.284 120.094 121.223 0.259 0.000 2.109 43 L HA -0.150 4.190 4.340 0.000 0.000 0.207 43 L C 2.357 179.342 176.870 0.192 0.000 1.086 43 L CA 1.069 56.035 54.840 0.210 0.000 0.760 43 L CB -0.835 41.417 42.059 0.321 0.000 0.910 43 L HN 0.228 nan 8.230 nan 0.000 0.437 44 F N 1.402 121.433 119.950 0.135 0.000 2.075 44 F HA -0.269 4.258 4.527 0.000 0.000 0.297 44 F C 2.190 178.018 175.800 0.045 0.000 1.113 44 F CA 1.860 59.944 58.000 0.139 0.000 1.218 44 F CB -0.143 38.992 39.000 0.224 0.000 0.984 44 F HN 0.095 nan 8.300 nan 0.000 0.472 45 D N -1.043 119.458 120.400 0.170 0.000 2.144 45 D HA -0.214 4.426 4.640 0.000 0.000 0.199 45 D C 2.021 178.226 176.300 -0.159 0.000 0.984 45 D CA 1.674 55.675 54.000 0.001 0.000 0.834 45 D CB -0.610 40.220 40.800 0.050 0.000 0.955 45 D HN 0.446 nan 8.370 nan 0.000 0.465 46 H N 0.685 119.546 119.070 -0.348 0.000 2.357 46 H HA 0.044 4.600 4.556 0.000 0.000 0.301 46 H C 1.871 177.026 175.328 -0.288 0.000 1.082 46 H CA 1.843 57.656 56.048 -0.391 0.000 1.342 46 H CB -0.192 29.228 29.762 -0.570 0.000 1.389 46 H HN 0.045 nan 8.280 nan 0.000 0.511 47 A N 0.873 123.529 122.820 -0.272 0.000 1.883 47 A HA -0.149 4.171 4.320 0.000 0.000 0.217 47 A C 2.641 180.074 177.584 -0.253 0.000 1.186 47 A CA 2.065 53.987 52.037 -0.192 0.000 0.624 47 A CB -1.448 17.492 19.000 -0.099 0.000 0.822 47 A HN 0.609 nan 8.150 nan 0.000 0.444 48 A N -0.501 122.111 122.820 -0.346 0.000 1.933 48 A HA -0.157 4.163 4.320 0.000 0.000 0.218 48 A C 1.967 179.445 177.584 -0.177 0.000 1.175 48 A CA 2.166 54.044 52.037 -0.266 0.000 0.628 48 A CB -0.473 18.340 19.000 -0.312 0.000 0.814 48 A HN 0.581 nan 8.150 nan 0.000 0.444 49 E N 0.237 120.281 120.200 -0.260 0.000 2.106 49 E HA -0.170 4.180 4.350 0.000 0.000 0.192 49 E C 1.825 178.086 176.600 -0.565 0.000 0.984 49 E CA 1.476 57.670 56.400 -0.344 0.000 0.806 49 E CB -0.136 29.396 29.700 -0.279 0.000 0.750 49 E HN 0.550 nan 8.360 nan 0.000 0.458 50 E N -0.384 119.553 120.200 -0.438 0.000 2.110 50 E HA -0.200 4.150 4.350 0.000 0.000 0.193 50 E C 1.899 178.453 176.600 -0.077 0.000 0.988 50 E CA 0.963 57.216 56.400 -0.245 0.000 0.804 50 E CB -0.628 29.024 29.700 -0.080 0.000 0.745 50 E HN 0.456 nan 8.360 nan 0.000 0.458 51 Y N 2.342 122.549 120.300 -0.156 0.000 2.224 51 Y HA -0.166 4.384 4.550 0.000 0.000 0.289 51 Y C 2.055 177.911 175.900 -0.074 0.000 1.146 51 Y CA 1.461 59.511 58.100 -0.084 0.000 1.182 51 Y CB 0.179 38.586 38.460 -0.089 0.000 0.983 51 Y HN -0.075 nan 8.280 nan 0.000 0.524 52 E N -0.389 119.739 120.200 -0.121 0.000 2.118 52 E HA -0.242 4.108 4.350 0.000 0.000 0.195 52 E C 1.988 178.537 176.600 -0.085 0.000 0.992 52 E CA 1.901 58.212 56.400 -0.147 0.000 0.804 52 E CB -0.636 28.991 29.700 -0.122 0.000 0.741 52 E HN 0.757 nan 8.360 nan 0.000 0.458 53 H N 0.445 119.508 119.070 -0.012 0.000 2.353 53 H HA -0.032 4.524 4.556 0.000 0.000 0.300 53 H C 2.145 177.433 175.328 -0.067 0.000 1.090 53 H CA 0.888 56.964 56.048 0.047 0.000 1.327 53 H CB 0.033 29.860 29.762 0.108 0.000 1.383 53 H HN 0.197 nan 8.280 nan 0.000 0.508 54 A N 1.626 124.440 122.820 -0.010 0.000 1.908 54 A HA -0.228 4.092 4.320 0.000 0.000 0.218 54 A C 2.136 179.626 177.584 -0.157 0.000 1.181 54 A CA 1.746 53.723 52.037 -0.100 0.000 0.627 54 A CB -0.346 18.557 19.000 -0.162 0.000 0.818 54 A HN 0.321 nan 8.150 nan 0.000 0.445 55 K N -0.350 119.876 120.400 -0.290 0.000 2.057 55 K HA -0.140 4.180 4.320 0.000 0.000 0.207 55 K C 2.095 178.654 176.600 -0.070 0.000 1.049 55 K CA 1.650 57.799 56.287 -0.230 0.000 0.931 55 K CB -0.180 32.148 32.500 -0.288 0.000 0.714 55 K HN 0.448 nan 8.250 nan 0.000 0.440 56 K N 0.774 121.162 120.400 -0.019 0.000 2.097 56 K HA -0.085 4.235 4.320 0.000 0.000 0.205 56 K C 2.123 178.891 176.600 0.279 0.000 1.050 56 K CA 0.994 57.323 56.287 0.071 0.000 0.938 56 K CB -0.093 32.349 32.500 -0.097 0.000 0.718 56 K HN 0.074 nan 8.250 nan 0.000 0.442 57 L N 0.744 122.108 121.223 0.235 0.000 2.046 57 L HA -0.179 4.161 4.340 0.000 0.000 0.208 57 L C 2.323 179.285 176.870 0.153 0.000 1.077 57 L CA 1.114 56.100 54.840 0.244 0.000 0.747 57 L CB -0.403 41.713 42.059 0.095 0.000 0.896 57 L HN 0.154 nan 8.230 nan 0.000 0.432 58 I N -0.116 120.492 120.570 0.063 0.000 2.208 58 I HA -0.333 3.837 4.170 0.000 0.000 0.245 58 I C 2.439 178.565 176.117 0.016 0.000 1.097 58 I CA 1.541 62.853 61.300 0.021 0.000 1.363 58 I CB -0.223 37.765 38.000 -0.020 0.000 1.051 58 I HN 0.176 nan 8.210 nan 0.000 0.413 59 I N -0.052 120.537 120.570 0.031 0.000 2.208 59 I HA -0.351 3.819 4.170 0.000 0.000 0.245 59 I C 2.490 178.605 176.117 -0.002 0.000 1.097 59 I CA 1.620 62.930 61.300 0.016 0.000 1.363 59 I CB -0.399 37.620 38.000 0.031 0.000 1.051 59 I HN 0.162 nan 8.210 nan 0.000 0.413 60 F N 1.419 121.254 119.950 -0.191 0.000 2.134 60 F HA -0.198 4.329 4.527 0.000 0.000 0.299 60 F C 2.202 177.850 175.800 -0.252 0.000 1.097 60 F CA 1.594 59.352 58.000 -0.403 0.000 1.264 60 F CB -0.288 38.131 39.000 -0.968 0.000 1.001 60 F HN -0.111 nan 8.300 nan 0.000 0.479 61 L N -0.013 121.129 121.223 -0.135 0.000 2.017 61 L HA -0.288 4.052 4.340 0.000 0.000 0.208 61 L C 2.331 179.087 176.870 -0.190 0.000 1.073 61 L CA 1.429 56.165 54.840 -0.174 0.000 0.745 61 L CB -0.996 41.034 42.059 -0.049 0.000 0.894 61 L HN 0.140 nan 8.230 nan 0.000 0.432 62 N N 0.286 118.910 118.700 -0.127 0.000 2.061 62 N HA -0.221 4.519 4.740 0.000 0.000 0.193 62 N C 1.752 177.177 175.510 -0.142 0.000 1.030 62 N CA 1.459 54.444 53.050 -0.107 0.000 0.856 62 N CB -0.257 38.190 38.487 -0.067 0.000 1.023 62 N HN 0.426 nan 8.380 nan 0.000 0.424 63 E N 0.085 120.172 120.200 -0.187 0.000 2.204 63 E HA -0.056 4.294 4.350 0.000 0.000 0.194 63 E C 0.633 177.086 176.600 -0.246 0.000 0.989 63 E CA 0.699 56.982 56.400 -0.194 0.000 0.824 63 E CB -0.137 29.448 29.700 -0.192 0.000 0.756 63 E HN 0.438 nan 8.360 nan 0.000 0.477 64 N N 0.498 118.987 118.700 -0.350 0.000 2.314 64 N HA 0.022 4.762 4.740 0.000 0.000 0.200 64 N C -0.582 174.808 175.510 -0.200 0.000 1.135 64 N CA -0.083 52.772 53.050 -0.327 0.000 0.835 64 N CB 0.448 38.634 38.487 -0.502 0.000 0.989 64 N HN -0.003 nan 8.380 nan 0.000 0.478 65 N N -0.385 118.219 118.700 -0.159 0.000 2.725 65 N HA -0.149 4.591 4.740 0.000 0.000 0.249 65 N C -1.453 173.995 175.510 -0.103 0.000 1.103 65 N CA 0.463 53.445 53.050 -0.113 0.000 0.707 65 N CB -1.223 37.205 38.487 -0.097 0.000 1.043 65 N HN -0.019 nan 8.380 nan 0.000 0.553 66 V N 0.810 120.655 119.914 -0.116 0.000 2.350 66 V HA 0.359 4.479 4.120 0.000 0.000 0.276 66 V C -1.814 174.242 176.094 -0.064 0.000 1.028 66 V CA -1.473 60.773 62.300 -0.089 0.000 0.860 66 V CB 1.583 33.346 31.823 -0.101 0.000 0.990 66 V HN -0.026 nan 8.190 nan 0.000 0.453 67 P HA 0.076 nan 4.420 nan 0.000 0.264 67 P C -0.427 176.859 177.300 -0.023 0.000 1.193 67 P CA 0.079 63.159 63.100 -0.033 0.000 0.763 67 P CB 0.424 32.108 31.700 -0.028 0.000 0.810 68 V N 5.132 125.035 119.914 -0.017 0.000 2.461 68 V HA 0.106 4.226 4.120 0.000 0.000 0.275 68 V C 0.607 176.702 176.094 0.001 0.000 1.047 68 V CA 0.107 62.403 62.300 -0.006 0.000 0.955 68 V CB 0.426 32.247 31.823 -0.004 0.000 0.988 68 V HN 0.475 nan 8.190 nan 0.000 0.471 69 Q N 5.232 125.036 119.800 0.006 0.000 2.462 69 Q HA 0.480 4.820 4.340 0.000 0.000 0.247 69 Q C -1.054 174.956 176.000 0.017 0.000 1.044 69 Q CA -0.263 55.545 55.803 0.009 0.000 0.803 69 Q CB 1.521 30.262 28.738 0.006 0.000 1.190 69 Q HN 0.650 nan 8.270 nan 0.000 0.507 70 L N 2.676 123.911 121.223 0.020 0.000 2.281 70 L HA 0.335 4.675 4.340 0.000 0.000 0.285 70 L C 0.918 177.804 176.870 0.027 0.000 1.074 70 L CA -0.356 54.501 54.840 0.028 0.000 0.817 70 L CB 0.706 42.785 42.059 0.034 0.000 1.168 70 L HN 0.559 nan 8.230 nan 0.000 0.434 71 T N -0.566 114.006 114.554 0.030 0.000 2.849 71 T HA 0.312 4.662 4.350 0.000 0.000 0.276 71 T C 0.411 175.129 174.700 0.029 0.000 0.971 71 T CA -0.818 61.298 62.100 0.027 0.000 0.949 71 T CB 1.155 70.040 68.868 0.027 0.000 1.093 71 T HN 0.441 nan 8.240 nan 0.000 0.545 72 S N 1.267 116.981 115.700 0.024 0.000 2.537 72 S HA 0.255 4.725 4.470 0.000 0.000 0.286 72 S C 0.221 174.838 174.600 0.029 0.000 1.299 72 S CA -0.651 57.563 58.200 0.024 0.000 1.067 72 S CB -0.315 62.895 63.200 0.018 0.000 0.864 72 S HN 0.479 nan 8.310 nan 0.000 0.494 73 I N 3.126 123.715 120.570 0.032 0.000 2.325 73 I HA 0.180 4.350 4.170 0.000 0.000 0.291 73 I C 0.766 176.899 176.117 0.028 0.000 1.019 73 I CA -0.281 61.041 61.300 0.037 0.000 1.302 73 I CB 0.441 38.468 38.000 0.046 0.000 1.401 73 I HN 0.461 nan 8.210 nan 0.000 0.485 74 S N 4.690 120.405 115.700 0.025 0.000 2.562 74 S HA 0.343 4.813 4.470 0.000 0.000 0.281 74 S C 0.640 175.251 174.600 0.018 0.000 1.333 74 S CA -0.702 57.509 58.200 0.017 0.000 1.052 74 S CB 0.855 64.062 63.200 0.012 0.000 0.884 74 S HN 0.750 nan 8.310 nan 0.000 0.506 75 A N 4.709 127.540 122.820 0.017 0.000 2.522 75 A HA 0.372 4.692 4.320 0.000 0.000 0.256 75 A C -1.483 176.121 177.584 0.033 0.000 1.086 75 A CA -0.972 51.079 52.037 0.023 0.000 0.763 75 A CB -0.655 18.356 19.000 0.019 0.000 1.024 75 A HN 0.590 nan 8.150 nan 0.000 0.502 76 P HA 0.161 nan 4.420 nan 0.000 0.274 76 P C -0.141 177.205 177.300 0.077 0.000 1.237 76 P CA -0.501 62.623 63.100 0.041 0.000 0.793 76 P CB 0.580 32.311 31.700 0.053 0.000 0.977 77 E N 0.550 120.755 120.200 0.008 0.000 2.442 77 E HA -0.082 4.268 4.350 0.000 0.000 0.262 77 E C 0.626 177.157 176.600 -0.116 0.000 1.004 77 E CA 0.592 56.911 56.400 -0.136 0.000 0.928 77 E CB 0.334 29.861 29.700 -0.289 0.000 0.937 77 E HN 0.644 nan 8.360 nan 0.000 0.446 78 H N 0.503 119.375 119.070 -0.329 0.000 3.457 78 H HA 0.349 4.905 4.556 0.000 0.000 0.255 78 H C -0.243 174.933 175.328 -0.253 0.000 1.082 78 H CA -0.396 55.575 56.048 -0.128 0.000 1.189 78 H CB 0.391 30.172 29.762 0.032 0.000 1.511 78 H HN 0.060 nan 8.280 nan 0.000 0.527 79 K N 1.275 121.131 120.400 -0.908 0.000 2.211 79 K HA 0.391 4.711 4.320 0.000 0.000 0.275 79 K C -1.517 174.518 176.600 -0.942 0.000 1.024 79 K CA -0.496 55.449 56.287 -0.570 0.000 0.887 79 K CB 1.335 33.568 32.500 -0.444 0.000 1.084 79 K HN 0.027 nan 8.250 nan 0.000 0.463 80 F N 0.231 119.992 119.950 -0.316 0.000 2.603 80 F HA 0.234 4.761 4.527 0.000 0.000 0.317 80 F C 1.327 176.815 175.800 -0.519 0.000 1.066 80 F CA -0.808 56.806 58.000 -0.643 0.000 0.941 80 F CB 1.917 40.191 39.000 -1.210 0.000 1.291 80 F HN 0.518 nan 8.300 nan 0.000 0.472 81 E N 0.809 120.879 120.200 -0.216 0.000 2.190 81 E HA 0.336 4.686 4.350 0.000 0.000 0.191 81 E C 0.643 177.189 176.600 -0.090 0.000 0.978 81 E CA 0.446 56.796 56.400 -0.084 0.000 0.839 81 E CB 0.495 30.169 29.700 -0.044 0.000 0.787 81 E HN 0.786 nan 8.360 nan 0.000 0.473 82 G N -0.340 108.250 108.800 -0.351 0.000 2.320 82 G HA2 0.095 4.055 3.960 0.000 0.000 0.296 82 G HA3 0.095 4.055 3.960 0.000 0.000 0.296 82 G C -0.302 174.457 174.900 -0.235 0.000 1.306 82 G CA -0.698 44.291 45.100 -0.184 0.000 0.836 82 G HN 0.025 nan 8.290 nan 0.000 0.517 83 L N 0.307 121.553 121.223 0.038 0.000 2.012 83 L HA 0.052 4.392 4.340 0.000 0.000 0.210 83 L C 2.896 179.854 176.870 0.147 0.000 1.073 83 L CA 3.490 58.409 54.840 0.132 0.000 0.748 83 L CB -0.775 41.396 42.059 0.187 0.000 0.891 83 L HN 0.683 nan 8.230 nan 0.000 0.431 84 T N -0.913 113.690 114.554 0.081 0.000 2.708 84 T HA -0.262 4.088 4.350 0.000 0.000 0.266 84 T C 1.772 176.517 174.700 0.076 0.000 1.037 84 T CA 1.686 63.836 62.100 0.082 0.000 1.146 84 T CB -0.261 68.632 68.868 0.040 0.000 0.865 84 T HN 0.480 nan 8.240 nan 0.000 0.435 85 Q N 0.286 120.088 119.800 0.003 0.000 2.084 85 Q HA -0.092 4.248 4.340 0.000 0.000 0.202 85 Q C 2.377 178.343 176.000 -0.056 0.000 0.978 85 Q CA 1.297 57.087 55.803 -0.021 0.000 0.844 85 Q CB -0.299 28.405 28.738 -0.055 0.000 0.898 85 Q HN 0.535 nan 8.270 nan 0.000 0.426 86 I N -0.067 120.399 120.570 -0.173 0.000 2.163 86 I HA -0.289 3.881 4.170 0.000 0.000 0.243 86 I C 1.839 177.818 176.117 -0.230 0.000 1.085 86 I CA 1.309 62.391 61.300 -0.365 0.000 1.347 86 I CB -0.233 37.431 38.000 -0.560 0.000 1.044 86 I HN 0.190 nan 8.210 nan 0.000 0.408 87 F N 0.589 120.544 119.950 0.007 0.000 2.325 87 F HA -0.136 4.391 4.527 0.000 0.000 0.299 87 F C 2.621 178.518 175.800 0.163 0.000 1.090 87 F CA 0.979 59.061 58.000 0.136 0.000 1.392 87 F CB -0.353 38.705 39.000 0.097 0.000 1.053 87 F HN 0.056 nan 8.300 nan 0.000 0.521 88 Q N 0.270 120.207 119.800 0.227 0.000 2.050 88 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 88 Q C 2.109 178.196 176.000 0.147 0.000 0.980 88 Q CA 1.468 57.386 55.803 0.191 0.000 0.840 88 Q CB -0.161 28.648 28.738 0.118 0.000 0.898 88 Q HN 0.374 nan 8.270 nan 0.000 0.424 89 K N 0.255 120.692 120.400 0.061 0.000 2.057 89 K HA -0.107 4.213 4.320 0.000 0.000 0.207 89 K C 2.100 178.705 176.600 0.008 0.000 1.049 89 K CA 1.104 57.398 56.287 0.012 0.000 0.931 89 K CB -0.154 32.329 32.500 -0.028 0.000 0.714 89 K HN 0.134 nan 8.250 nan 0.000 0.440 90 A N 0.811 123.630 122.820 -0.002 0.000 1.877 90 A HA -0.210 4.110 4.320 0.000 0.000 0.216 90 A C 2.081 179.706 177.584 0.070 0.000 1.186 90 A CA 1.347 53.381 52.037 -0.005 0.000 0.620 90 A CB -0.774 18.248 19.000 0.037 0.000 0.822 90 A HN 0.390 nan 8.150 nan 0.000 0.443 91 Y N 1.003 121.358 120.300 0.091 0.000 2.145 91 Y HA -0.186 4.364 4.550 0.000 0.000 0.286 91 Y C 2.194 178.132 175.900 0.065 0.000 1.145 91 Y CA 2.005 60.174 58.100 0.116 0.000 1.148 91 Y CB -0.628 37.946 38.460 0.190 0.000 0.981 91 Y HN 0.513 nan 8.280 nan 0.000 0.507 92 E N -1.400 118.776 120.200 -0.040 0.000 2.085 92 E HA -0.309 4.041 4.350 0.000 0.000 0.194 92 E C 2.048 178.615 176.600 -0.055 0.000 0.994 92 E CA 1.476 57.802 56.400 -0.124 0.000 0.801 92 E CB -0.379 29.301 29.700 -0.034 0.000 0.743 92 E HN 0.611 nan 8.360 nan 0.000 0.453 93 H N 0.989 120.009 119.070 -0.082 0.000 2.353 93 H HA -0.088 4.468 4.556 0.000 0.000 0.300 93 H C 1.886 177.215 175.328 0.002 0.000 1.090 93 H CA 1.594 57.615 56.048 -0.045 0.000 1.327 93 H CB 0.223 29.923 29.762 -0.104 0.000 1.383 93 H HN 0.028 nan 8.280 nan 0.000 0.508 94 E N 0.542 120.692 120.200 -0.082 0.000 2.106 94 E HA -0.169 4.181 4.350 0.000 0.000 0.192 94 E C 2.246 178.761 176.600 -0.142 0.000 0.984 94 E CA 0.944 57.278 56.400 -0.109 0.000 0.806 94 E CB -0.161 29.522 29.700 -0.028 0.000 0.750 94 E HN 0.705 nan 8.360 nan 0.000 0.458 95 Q N -0.229 119.452 119.800 -0.197 0.000 2.096 95 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 95 Q C 2.291 178.208 176.000 -0.139 0.000 0.982 95 Q CA 1.318 56.999 55.803 -0.202 0.000 0.850 95 Q CB -0.319 28.236 28.738 -0.304 0.000 0.901 95 Q HN 0.481 nan 8.270 nan 0.000 0.422 96 H N 0.613 119.559 119.070 -0.207 0.000 2.353 96 H HA -0.114 4.442 4.556 0.000 0.000 0.300 96 H C 1.895 177.103 175.328 -0.200 0.000 1.090 96 H CA 1.170 57.108 56.048 -0.183 0.000 1.327 96 H CB 0.259 29.919 29.762 -0.170 0.000 1.383 96 H HN 0.166 nan 8.280 nan 0.000 0.508 97 I N 0.803 121.155 120.570 -0.364 0.000 2.226 97 I HA -0.215 3.955 4.170 0.000 0.000 0.245 97 I C 2.640 178.559 176.117 -0.331 0.000 1.100 97 I CA 0.847 61.929 61.300 -0.363 0.000 1.374 97 I CB -1.254 36.599 38.000 -0.245 0.000 1.057 97 I HN 0.211 nan 8.210 nan 0.000 0.413 98 S N 0.255 115.800 115.700 -0.259 0.000 2.370 98 S HA -0.248 4.222 4.470 0.000 0.000 0.226 98 S C 1.952 176.413 174.600 -0.232 0.000 1.033 98 S CA 1.553 59.615 58.200 -0.230 0.000 1.011 98 S CB -0.283 62.835 63.200 -0.137 0.000 0.852 98 S HN 0.488 nan 8.310 nan 0.000 0.457 99 E N 1.078 121.143 120.200 -0.225 0.000 2.085 99 E HA -0.174 4.176 4.350 0.000 0.000 0.194 99 E C 2.182 178.646 176.600 -0.226 0.000 0.994 99 E CA 1.477 57.760 56.400 -0.195 0.000 0.801 99 E CB -0.149 29.453 29.700 -0.164 0.000 0.743 99 E HN 0.623 nan 8.360 nan 0.000 0.453 100 S N 0.370 115.872 115.700 -0.330 0.000 2.382 100 S HA -0.160 4.310 4.470 0.000 0.000 0.228 100 S C 2.050 176.529 174.600 -0.203 0.000 1.027 100 S CA 1.161 59.194 58.200 -0.278 0.000 0.991 100 S CB -0.564 62.426 63.200 -0.350 0.000 0.823 100 S HN 0.328 nan 8.310 nan 0.000 0.469 101 I N 2.450 122.863 120.570 -0.262 0.000 2.252 101 I HA -0.155 4.016 4.170 0.000 0.000 0.245 101 I C 2.419 178.406 176.117 -0.217 0.000 1.102 101 I CA 1.107 62.235 61.300 -0.288 0.000 1.385 101 I CB -0.650 37.033 38.000 -0.528 0.000 1.064 101 I HN 0.264 nan 8.210 nan 0.000 0.414 102 N N 1.085 119.668 118.700 -0.196 0.000 2.137 102 N HA -0.248 4.492 4.740 0.000 0.000 0.190 102 N C 1.589 177.052 175.510 -0.078 0.000 1.017 102 N CA 1.373 54.344 53.050 -0.132 0.000 0.859 102 N CB -0.806 37.614 38.487 -0.112 0.000 1.002 102 N HN 0.471 nan 8.380 nan 0.000 0.428 103 N N 0.958 119.611 118.700 -0.078 0.000 2.120 103 N HA -0.090 4.650 4.740 0.000 0.000 0.188 103 N C 1.711 177.225 175.510 0.006 0.000 1.024 103 N CA 0.864 53.895 53.050 -0.032 0.000 0.852 103 N CB 0.026 38.485 38.487 -0.046 0.000 1.003 103 N HN 0.198 nan 8.380 nan 0.000 0.424 104 I N 0.757 121.314 120.570 -0.021 0.000 2.252 104 I HA -0.208 3.962 4.170 0.000 0.000 0.245 104 I C 2.345 178.492 176.117 0.049 0.000 1.102 104 I CA 0.692 62.002 61.300 0.018 0.000 1.385 104 I CB -0.318 37.682 38.000 0.000 0.000 1.064 104 I HN -0.034 nan 8.210 nan 0.000 0.414 105 V N 1.080 120.984 119.914 -0.016 0.000 2.343 105 V HA -0.328 3.792 4.120 0.000 0.000 0.247 105 V C 2.237 178.403 176.094 0.120 0.000 1.051 105 V CA 2.405 64.706 62.300 0.002 0.000 1.036 105 V CB -0.732 31.006 31.823 -0.142 0.000 0.654 105 V HN 0.472 nan 8.190 nan 0.000 0.451 106 D N -0.799 119.648 120.400 0.078 0.000 2.123 106 D HA -0.263 4.377 4.640 0.000 0.000 0.196 106 D C 2.198 178.543 176.300 0.074 0.000 0.992 106 D CA 1.574 55.620 54.000 0.078 0.000 0.833 106 D CB -0.227 40.602 40.800 0.047 0.000 0.954 106 D HN 0.556 nan 8.370 nan 0.000 0.455 107 H N -0.275 118.806 119.070 0.017 0.000 2.389 107 H HA -0.030 4.526 4.556 0.000 0.000 0.299 107 H C 1.897 177.230 175.328 0.009 0.000 1.081 107 H CA 1.545 57.600 56.048 0.011 0.000 1.345 107 H CB -0.127 29.640 29.762 0.010 0.000 1.393 107 H HN 0.243 nan 8.280 nan 0.000 0.520 108 A N 1.260 124.154 122.820 0.122 0.000 1.908 108 A HA -0.138 4.182 4.320 0.000 0.000 0.218 108 A C 2.744 180.255 177.584 -0.121 0.000 1.181 108 A CA 1.496 53.564 52.037 0.052 0.000 0.627 108 A CB -0.800 18.285 19.000 0.141 0.000 0.818 108 A HN 0.436 nan 8.150 nan 0.000 0.445 109 I N -0.636 119.894 120.570 -0.066 0.000 2.179 109 I HA -0.286 3.884 4.170 0.000 0.000 0.242 109 I C 2.466 178.495 176.117 -0.146 0.000 1.088 109 I CA 1.756 62.966 61.300 -0.149 0.000 1.357 109 I CB -0.314 37.669 38.000 -0.029 0.000 1.051 109 I HN 0.293 nan 8.210 nan 0.000 0.409 110 K N 0.549 120.858 120.400 -0.150 0.000 2.147 110 K HA -0.135 4.185 4.320 0.000 0.000 0.205 110 K C 1.964 178.439 176.600 -0.208 0.000 1.049 110 K CA 1.811 57.993 56.287 -0.175 0.000 0.936 110 K CB -0.172 32.200 32.500 -0.213 0.000 0.722 110 K HN 0.392 nan 8.250 nan 0.000 0.446 111 S N 0.195 115.731 115.700 -0.272 0.000 2.575 111 S HA 0.116 4.586 4.470 0.000 0.000 0.215 111 S C 0.150 174.685 174.600 -0.109 0.000 0.966 111 S CA -0.241 57.845 58.200 -0.190 0.000 0.911 111 S CB -0.052 63.032 63.200 -0.192 0.000 0.780 111 S HN 0.192 nan 8.310 nan 0.000 0.514 112 K N 0.685 120.999 120.400 -0.145 0.000 3.160 112 K HA -0.161 4.159 4.320 0.000 0.000 0.280 112 K C -0.789 175.731 176.600 -0.134 0.000 1.154 112 K CA 0.904 57.123 56.287 -0.113 0.000 0.822 112 K CB -1.822 30.696 32.500 0.029 0.000 1.239 112 K HN 0.467 nan 8.250 nan 0.000 0.489 113 D N 0.399 120.683 120.400 -0.193 0.000 2.517 113 D HA 0.113 4.753 4.640 0.000 0.000 0.220 113 D C 0.559 176.808 176.300 -0.086 0.000 1.158 113 D CA -0.091 53.877 54.000 -0.053 0.000 0.992 113 D CB 0.185 41.011 40.800 0.043 0.000 1.058 113 D HN 0.265 nan 8.370 nan 0.000 0.516 114 H N 1.146 120.286 119.070 0.117 0.000 2.535 114 H HA 0.161 4.717 4.556 0.000 0.000 0.273 114 H C 1.985 177.445 175.328 0.220 0.000 0.983 114 H CA 0.927 57.062 56.048 0.144 0.000 1.238 114 H CB 0.657 30.438 29.762 0.032 0.000 1.412 114 H HN 0.456 nan 8.280 nan 0.000 0.562 115 A N 0.081 123.070 122.820 0.282 0.000 1.883 115 A HA -0.206 4.114 4.320 0.000 0.000 0.217 115 A C 2.300 180.099 177.584 0.358 0.000 1.186 115 A CA 2.205 54.424 52.037 0.304 0.000 0.624 115 A CB -0.904 18.258 19.000 0.270 0.000 0.822 115 A HN 0.372 nan 8.150 nan 0.000 0.444 116 T N -1.075 113.683 114.554 0.341 0.000 2.777 116 T HA -0.081 4.269 4.350 0.000 0.000 0.266 116 T C 1.604 176.416 174.700 0.186 0.000 1.040 116 T CA 1.355 63.624 62.100 0.282 0.000 1.141 116 T CB -0.398 68.646 68.868 0.293 0.000 0.868 116 T HN 0.461 nan 8.240 nan 0.000 0.444 117 F N 2.930 122.918 119.950 0.063 0.000 2.065 117 F HA -0.203 4.324 4.527 0.000 0.000 0.298 117 F C 2.401 178.228 175.800 0.045 0.000 1.112 117 F CA 1.615 59.635 58.000 0.033 0.000 1.212 117 F CB -0.316 38.714 39.000 0.049 0.000 0.975 117 F HN 0.106 nan 8.300 nan 0.000 0.476 118 N N 0.251 119.167 118.700 0.361 0.000 2.084 118 N HA -0.284 4.456 4.740 0.000 0.000 0.190 118 N C 2.180 177.744 175.510 0.091 0.000 1.030 118 N CA 1.795 54.992 53.050 0.244 0.000 0.849 118 N CB -0.696 37.965 38.487 0.289 0.000 1.012 118 N HN 0.474 nan 8.380 nan 0.000 0.423 119 F N 1.651 121.572 119.950 -0.048 0.000 2.126 119 F HA -0.080 4.447 4.527 0.000 0.000 0.299 119 F C 2.041 177.720 175.800 -0.202 0.000 1.096 119 F CA 1.084 58.994 58.000 -0.149 0.000 1.255 119 F CB -0.195 38.434 39.000 -0.619 0.000 0.997 119 F HN 0.004 nan 8.300 nan 0.000 0.479 120 L N 0.380 121.284 121.223 -0.532 0.000 2.551 120 L HA -0.122 4.218 4.340 0.000 0.000 0.228 120 L C 2.212 178.607 176.870 -0.792 0.000 1.153 120 L CA 0.089 54.469 54.840 -0.767 0.000 0.851 120 L CB -0.591 41.202 42.059 -0.443 0.000 0.959 120 L HN 0.215 nan 8.230 nan 0.000 0.451 121 Q N 0.163 119.626 119.800 -0.562 0.000 2.124 121 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 121 Q C 2.063 177.868 176.000 -0.325 0.000 0.977 121 Q CA 1.683 57.245 55.803 -0.402 0.000 0.850 121 Q CB -0.446 28.160 28.738 -0.220 0.000 0.901 121 Q HN 0.762 nan 8.270 nan 0.000 0.429 122 W N -0.280 120.874 121.300 -0.244 0.000 2.350 122 W HA -0.212 4.448 4.660 0.000 0.000 0.289 122 W C 1.615 178.052 176.519 -0.136 0.000 1.215 122 W CA 0.803 58.043 57.345 -0.176 0.000 1.236 122 W CB -1.216 28.128 29.460 -0.193 0.000 1.130 122 W HN 0.091 nan 8.180 nan 0.000 0.541 123 Y N 2.198 121.593 120.300 -1.508 0.000 2.243 123 Y HA -0.082 4.468 4.550 0.000 0.000 0.293 123 Y C 2.671 178.134 175.900 -0.728 0.000 1.124 123 Y CA 1.517 58.702 58.100 -1.525 0.000 1.159 123 Y CB -0.971 36.259 38.460 -2.050 0.000 1.008 123 Y HN -0.187 nan 8.280 nan 0.000 0.527 124 V N 0.579 120.118 119.914 -0.626 0.000 2.287 124 V HA -0.356 3.764 4.120 0.000 0.000 0.248 124 V C 2.700 178.636 176.094 -0.263 0.000 1.053 124 V CA 2.060 64.084 62.300 -0.459 0.000 1.027 124 V CB -1.619 29.969 31.823 -0.392 0.000 0.646 124 V HN 0.498 nan 8.190 nan 0.000 0.447 125 A N -0.664 122.046 122.820 -0.184 0.000 1.873 125 A HA -0.225 4.095 4.320 0.000 0.000 0.215 125 A C 2.190 179.791 177.584 0.028 0.000 1.186 125 A CA 1.818 53.832 52.037 -0.038 0.000 0.616 125 A CB -0.471 18.528 19.000 -0.003 0.000 0.823 125 A HN 0.617 nan 8.150 nan 0.000 0.442 126 E N -1.060 119.149 120.200 0.015 0.000 2.072 126 E HA -0.235 4.115 4.350 0.000 0.000 0.191 126 E C 2.258 178.886 176.600 0.047 0.000 0.985 126 E CA 1.311 57.765 56.400 0.089 0.000 0.801 126 E CB -0.107 29.710 29.700 0.195 0.000 0.750 126 E HN 0.647 nan 8.360 nan 0.000 0.452 127 Q N 0.378 120.115 119.800 -0.105 0.000 2.124 127 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 127 Q C 1.863 177.860 176.000 -0.006 0.000 0.977 127 Q CA 1.921 57.658 55.803 -0.109 0.000 0.850 127 Q CB -0.352 28.167 28.738 -0.365 0.000 0.901 127 Q HN 0.384 nan 8.270 nan 0.000 0.429 128 H N 0.128 119.149 119.070 -0.081 0.000 2.352 128 H HA -0.086 4.470 4.556 0.000 0.000 0.299 128 H C 1.872 177.225 175.328 0.042 0.000 1.097 128 H CA 2.156 58.189 56.048 -0.025 0.000 1.311 128 H CB -0.102 29.633 29.762 -0.045 0.000 1.377 128 H HN 0.515 nan 8.280 nan 0.000 0.504 129 E N 0.132 120.305 120.200 -0.045 0.000 2.085 129 E HA -0.212 4.138 4.350 0.000 0.000 0.194 129 E C 2.028 178.637 176.600 0.014 0.000 0.994 129 E CA 1.465 57.837 56.400 -0.047 0.000 0.801 129 E CB -0.004 29.733 29.700 0.062 0.000 0.743 129 E HN 0.715 nan 8.360 nan 0.000 0.453 130 E N 0.266 120.533 120.200 0.111 0.000 2.072 130 E HA -0.208 4.142 4.350 0.000 0.000 0.191 130 E C 2.085 178.864 176.600 0.298 0.000 0.985 130 E CA 1.047 57.593 56.400 0.244 0.000 0.801 130 E CB -0.050 29.858 29.700 0.347 0.000 0.750 130 E HN 0.327 nan 8.360 nan 0.000 0.452 131 E N 0.561 120.864 120.200 0.171 0.000 2.051 131 E HA -0.175 4.175 4.350 0.000 0.000 0.192 131 E C 2.133 178.860 176.600 0.211 0.000 0.991 131 E CA 1.030 57.563 56.400 0.221 0.000 0.799 131 E CB 0.189 29.962 29.700 0.121 0.000 0.748 131 E HN 0.041 nan 8.360 nan 0.000 0.449 132 V N 1.387 121.294 119.914 -0.013 0.000 2.343 132 V HA -0.262 3.858 4.120 0.000 0.000 0.247 132 V C 2.455 178.538 176.094 -0.019 0.000 1.051 132 V CA 1.563 63.824 62.300 -0.065 0.000 1.036 132 V CB -0.509 31.185 31.823 -0.216 0.000 0.654 132 V HN 0.341 nan 8.190 nan 0.000 0.451 133 L N -0.507 120.729 121.223 0.022 0.000 2.012 133 L HA -0.138 4.202 4.340 0.000 0.000 0.210 133 L C 2.153 178.975 176.870 -0.079 0.000 1.073 133 L CA 2.094 56.920 54.840 -0.024 0.000 0.748 133 L CB -0.706 41.360 42.059 0.012 0.000 0.891 133 L HN 0.249 nan 8.230 nan 0.000 0.431 134 F N 0.007 119.987 119.950 0.051 0.000 2.186 134 F HA -0.166 4.361 4.527 0.000 0.000 0.299 134 F C 2.543 178.242 175.800 -0.169 0.000 1.090 134 F CA 1.640 59.693 58.000 0.089 0.000 1.307 134 F CB -0.510 38.648 39.000 0.264 0.000 1.019 134 F HN 0.085 nan 8.300 nan 0.000 0.489 135 K N 0.721 120.983 120.400 -0.231 0.000 2.032 135 K HA -0.205 4.115 4.320 0.000 0.000 0.209 135 K C 1.472 177.874 176.600 -0.330 0.000 1.048 135 K CA 2.040 57.937 56.287 -0.649 0.000 0.927 135 K CB -0.545 31.681 32.500 -0.457 0.000 0.712 135 K HN 0.163 nan 8.250 nan 0.000 0.441 136 D N 0.756 121.036 120.400 -0.200 0.000 2.117 136 D HA -0.099 4.541 4.640 0.000 0.000 0.198 136 D C 2.108 178.291 176.300 -0.196 0.000 0.982 136 D CA 1.040 54.943 54.000 -0.162 0.000 0.828 136 D CB -0.159 40.578 40.800 -0.105 0.000 0.967 136 D HN 0.295 nan 8.370 nan 0.000 0.464 137 I N 0.345 120.767 120.570 -0.247 0.000 2.252 137 I HA -0.224 3.946 4.170 0.000 0.000 0.245 137 I C 2.327 178.228 176.117 -0.360 0.000 1.102 137 I CA 0.415 61.497 61.300 -0.364 0.000 1.385 137 I CB -0.103 37.517 38.000 -0.634 0.000 1.064 137 I HN 0.005 nan 8.210 nan 0.000 0.414 138 L N 0.917 122.002 121.223 -0.230 0.000 2.046 138 L HA -0.246 4.094 4.340 0.000 0.000 0.208 138 L C 1.945 178.710 176.870 -0.174 0.000 1.077 138 L CA 2.021 56.774 54.840 -0.145 0.000 0.747 138 L CB -0.819 41.205 42.059 -0.058 0.000 0.896 138 L HN 0.160 nan 8.230 nan 0.000 0.432 139 D N -0.416 119.864 120.400 -0.199 0.000 2.133 139 D HA -0.224 4.416 4.640 0.000 0.000 0.195 139 D C 2.192 178.366 176.300 -0.209 0.000 0.997 139 D CA 1.229 55.124 54.000 -0.176 0.000 0.840 139 D CB 0.031 40.732 40.800 -0.165 0.000 0.947 139 D HN 0.174 nan 8.370 nan 0.000 0.452 140 K N 0.374 120.601 120.400 -0.288 0.000 2.062 140 K HA 0.050 4.370 4.320 0.000 0.000 0.205 140 K C 2.111 178.506 176.600 -0.342 0.000 1.051 140 K CA 0.501 56.545 56.287 -0.405 0.000 0.941 140 K CB -0.387 31.689 32.500 -0.707 0.000 0.719 140 K HN 0.133 nan 8.250 nan 0.000 0.440 141 I N 0.709 121.097 120.570 -0.303 0.000 2.208 141 I HA -0.292 3.878 4.170 0.000 0.000 0.245 141 I C 1.889 177.918 176.117 -0.147 0.000 1.097 141 I CA 1.515 62.679 61.300 -0.226 0.000 1.363 141 I CB -0.224 37.641 38.000 -0.226 0.000 1.051 141 I HN 0.277 nan 8.210 nan 0.000 0.413 142 E N 0.364 120.487 120.200 -0.129 0.000 2.150 142 E HA -0.231 4.119 4.350 0.000 0.000 0.193 142 E C 2.086 178.631 176.600 -0.093 0.000 0.985 142 E CA 0.942 57.290 56.400 -0.086 0.000 0.814 142 E CB -0.093 29.567 29.700 -0.067 0.000 0.752 142 E HN 0.318 nan 8.360 nan 0.000 0.466 143 L N 0.840 121.986 121.223 -0.128 0.000 2.093 143 L HA -0.107 4.233 4.340 0.000 0.000 0.208 143 L C 1.921 178.723 176.870 -0.114 0.000 1.085 143 L CA 1.461 56.227 54.840 -0.122 0.000 0.755 143 L CB -0.053 41.912 42.059 -0.156 0.000 0.904 143 L HN 0.076 nan 8.230 nan 0.000 0.435 144 I N -0.623 119.865 120.570 -0.137 0.000 2.193 144 I HA 0.116 4.286 4.170 0.000 0.000 0.240 144 I C 1.500 177.578 176.117 -0.065 0.000 1.084 144 I CA 0.705 61.941 61.300 -0.107 0.000 1.365 144 I CB -0.862 37.058 38.000 -0.133 0.000 1.064 144 I HN 0.456 nan 8.210 nan 0.000 0.410 145 G N 0.759 109.523 108.800 -0.062 0.000 2.725 145 G HA2 -0.295 3.665 3.960 0.000 0.000 0.220 145 G HA3 -0.295 3.665 3.960 0.000 0.000 0.220 145 G C 0.157 175.049 174.900 -0.013 0.000 1.357 145 G CA 0.151 45.231 45.100 -0.033 0.000 0.866 145 G HN 0.333 nan 8.290 nan 0.000 0.548 146 N N 0.088 118.788 118.700 0.000 0.000 2.220 146 N HA 0.033 4.773 4.740 0.000 0.000 0.195 146 N C 0.762 176.279 175.510 0.012 0.000 1.123 146 N CA 0.410 53.471 53.050 0.019 0.000 0.874 146 N CB 0.274 38.777 38.487 0.027 0.000 0.995 146 N HN 0.636 nan 8.380 nan 0.000 0.498 147 E N 1.090 121.287 120.200 -0.005 0.000 2.408 147 E HA -0.030 4.320 4.350 0.000 0.000 0.259 147 E C -0.214 176.357 176.600 -0.048 0.000 1.110 147 E CA -0.448 55.937 56.400 -0.025 0.000 0.929 147 E CB 0.485 30.168 29.700 -0.028 0.000 0.971 147 E HN 0.038 nan 8.360 nan 0.000 0.438 148 N N 2.224 120.856 118.700 -0.113 0.000 1.552 148 N HA -0.266 4.474 4.740 0.000 0.000 0.350 148 N C -0.815 174.506 175.510 -0.315 0.000 1.219 148 N CA 1.771 54.647 53.050 -0.290 0.000 0.832 148 N CB -0.640 37.629 38.487 -0.363 0.000 1.073 148 N HN 0.740 nan 8.380 nan 0.000 0.518 149 H N -1.711 117.393 119.070 0.057 0.000 3.642 149 H HA -0.188 4.368 4.556 0.000 0.000 0.185 149 H C 1.489 176.892 175.328 0.124 0.000 0.992 149 H CA 0.786 56.897 56.048 0.105 0.000 1.216 149 H CB -1.306 28.524 29.762 0.113 0.000 1.055 149 H HN 0.562 nan 8.280 nan 0.000 0.351 150 G N 1.095 109.977 108.800 0.137 0.000 2.446 150 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 150 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 150 G C 1.557 176.505 174.900 0.079 0.000 1.168 150 G CA 1.268 46.415 45.100 0.079 0.000 0.771 150 G HN 0.349 nan 8.290 nan 0.000 0.551 151 L N -0.950 120.338 121.223 0.109 0.000 2.042 151 L HA -0.116 4.224 4.340 0.000 0.000 0.210 151 L C 2.609 179.557 176.870 0.130 0.000 1.076 151 L CA 1.548 56.455 54.840 0.112 0.000 0.749 151 L CB -0.508 41.635 42.059 0.140 0.000 0.893 151 L HN 0.350 nan 8.230 nan 0.000 0.432 152 Y N 0.739 121.079 120.300 0.067 0.000 2.128 152 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 152 Y C 2.345 178.266 175.900 0.036 0.000 1.154 152 Y CA 1.570 59.702 58.100 0.053 0.000 1.149 152 Y CB -0.359 38.135 38.460 0.056 0.000 0.976 152 Y HN -0.008 nan 8.280 nan 0.000 0.505 153 L N -0.219 120.950 121.223 -0.091 0.000 2.012 153 L HA -0.252 4.088 4.340 0.000 0.000 0.210 153 L C 2.815 179.588 176.870 -0.161 0.000 1.073 153 L CA 1.317 56.047 54.840 -0.184 0.000 0.748 153 L CB -1.143 40.897 42.059 -0.031 0.000 0.891 153 L HN 0.373 nan 8.230 nan 0.000 0.431 154 A N -0.102 122.654 122.820 -0.106 0.000 1.902 154 A HA -0.293 4.027 4.320 0.000 0.000 0.217 154 A C 1.967 179.487 177.584 -0.107 0.000 1.181 154 A CA 2.190 54.157 52.037 -0.116 0.000 0.623 154 A CB -0.685 18.246 19.000 -0.115 0.000 0.818 154 A HN 0.435 nan 8.150 nan 0.000 0.443 155 D N -1.246 119.095 120.400 -0.098 0.000 2.144 155 D HA -0.143 4.497 4.640 0.000 0.000 0.199 155 D C 2.134 178.354 176.300 -0.134 0.000 0.984 155 D CA 1.227 55.177 54.000 -0.084 0.000 0.834 155 D CB -0.021 40.771 40.800 -0.013 0.000 0.955 155 D HN 0.318 nan 8.370 nan 0.000 0.465 156 Q N -0.820 118.836 119.800 -0.240 0.000 2.119 156 Q HA -0.174 4.166 4.340 0.000 0.000 0.201 156 Q C 1.933 177.840 176.000 -0.155 0.000 0.972 156 Q CA 0.860 56.514 55.803 -0.248 0.000 0.847 156 Q CB -0.591 27.882 28.738 -0.441 0.000 0.903 156 Q HN 0.535 nan 8.270 nan 0.000 0.433 157 Y N 1.060 121.217 120.300 -0.240 0.000 2.145 157 Y HA -0.224 4.326 4.550 0.000 0.000 0.286 157 Y C 2.195 177.950 175.900 -0.241 0.000 1.145 157 Y CA 1.347 59.314 58.100 -0.221 0.000 1.148 157 Y CB -0.141 38.180 38.460 -0.233 0.000 0.981 157 Y HN -0.145 nan 8.280 nan 0.000 0.507 158 V N 0.749 120.546 119.914 -0.195 0.000 2.427 158 V HA -0.281 3.839 4.120 0.000 0.000 0.248 158 V C 2.372 178.326 176.094 -0.233 0.000 1.051 158 V CA 2.166 64.264 62.300 -0.336 0.000 1.048 158 V CB -0.692 30.924 31.823 -0.346 0.000 0.666 158 V HN 0.331 nan 8.190 nan 0.000 0.456 159 K N 0.466 120.778 120.400 -0.147 0.000 2.063 159 K HA -0.169 4.151 4.320 0.000 0.000 0.208 159 K C 2.183 178.722 176.600 -0.102 0.000 1.048 159 K CA 1.704 57.945 56.287 -0.077 0.000 0.928 159 K CB -0.618 31.845 32.500 -0.062 0.000 0.713 159 K HN 0.495 nan 8.250 nan 0.000 0.442 160 G N 1.332 110.019 108.800 -0.189 0.000 2.440 160 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 160 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 160 G C 1.499 176.274 174.900 -0.209 0.000 1.154 160 G CA 1.013 45.990 45.100 -0.205 0.000 0.767 160 G HN 0.270 nan 8.290 nan 0.000 0.552 161 I N 1.353 121.742 120.570 -0.303 0.000 2.179 161 I HA -0.185 3.985 4.170 0.000 0.000 0.242 161 I C 3.345 179.458 176.117 -0.006 0.000 1.088 161 I CA 0.980 62.150 61.300 -0.217 0.000 1.357 161 I CB -0.352 37.437 38.000 -0.351 0.000 1.051 161 I HN 0.250 nan 8.210 nan 0.000 0.409 162 A N 1.007 123.880 122.820 0.090 0.000 1.892 162 A HA -0.270 4.050 4.320 0.000 0.000 0.218 162 A C 2.317 179.953 177.584 0.087 0.000 1.188 162 A CA 1.996 54.151 52.037 0.196 0.000 0.631 162 A CB -0.548 18.585 19.000 0.222 0.000 0.822 162 A HN 0.359 nan 8.150 nan 0.000 0.447 163 K N 0.040 120.461 120.400 0.034 0.000 2.148 163 K HA -0.095 4.225 4.320 0.000 0.000 0.204 163 K C 2.399 179.004 176.600 0.008 0.000 1.050 163 K CA 1.419 57.718 56.287 0.019 0.000 0.942 163 K CB -0.177 32.323 32.500 0.000 0.000 0.724 163 K HN 0.677 nan 8.250 nan 0.000 0.446 164 S N 0.990 116.683 115.700 -0.012 0.000 2.402 164 S HA -0.101 4.369 4.470 0.000 0.000 0.229 164 S C 1.863 176.467 174.600 0.006 0.000 1.021 164 S CA 0.666 58.856 58.200 -0.016 0.000 0.974 164 S CB -0.120 63.052 63.200 -0.046 0.000 0.800 164 S HN 0.230 nan 8.310 nan 0.000 0.484 165 R N 1.075 121.590 120.500 0.025 0.000 2.240 165 R HA 0.252 4.592 4.340 0.000 0.000 0.203 165 R C 0.833 177.154 176.300 0.035 0.000 1.011 165 R CA 0.298 56.420 56.100 0.037 0.000 1.007 165 R CB 0.021 30.357 30.300 0.059 0.000 0.911 165 R HN 0.428 nan 8.270 nan 0.000 0.468 1002 Q N 0.377 120.004 119.800 -0.289 0.000 2.181 1002 Q HA -0.231 4.109 4.340 0.000 0.000 0.313 1002 Q C 0.581 176.503 176.000 -0.129 0.000 1.105 1002 Q CA 0.913 56.620 55.803 -0.161 0.000 0.984 1002 Q CB -1.859 26.851 28.738 -0.047 0.000 1.314 1002 Q HN 0.266 nan 8.270 nan 0.000 0.525 1003 S N -0.470 114.918 115.700 -0.519 0.000 2.855 1003 S HA -0.281 4.189 4.470 0.000 0.000 0.444 1003 S C 0.817 175.054 174.600 -0.604 0.000 0.933 1003 S CA 1.280 59.252 58.200 -0.379 0.000 1.142 1003 S CB -1.106 61.981 63.200 -0.189 0.000 0.789 1003 S HN 0.788 nan 8.310 nan 0.000 0.487 1004 H N 1.356 120.449 119.070 0.039 0.000 2.315 1004 H HA -0.245 4.311 4.556 0.000 0.000 0.336 1004 H C 0.682 176.035 175.328 0.042 0.000 0.907 1004 H CA 1.375 57.418 56.048 -0.010 0.000 1.144 1004 H CB -1.784 27.981 29.762 0.006 0.000 1.498 1004 H HN 0.897 nan 8.280 nan 0.000 0.476 1005 H N 0.000 119.087 119.070 0.028 0.000 2.539 1005 H HA 0.000 4.556 4.556 0.000 0.000 0.296 1005 H CA 0.000 56.075 56.048 0.044 0.000 1.023 1005 H CB 0.000 29.776 29.762 0.024 0.000 1.292 1005 H HN 0.000 nan 8.280 nan 0.000 0.496