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 2wv1_1_A DATA FIRST_RESID 4 DATA SEQUENCE SREQTMENIL KAAKKKFGER GYEGTSIQEI AKEAKVNVAM ASYYFNGKEN DATA SEQUENCE LYYEVFKKYG LANXLPNFLE KNQFNPINAL REYLTVFTTH IKENPEIGTL DATA SEQUENCE AYEEIIKESA RLEKIKPYFI GSFEQLKEIL QEGEKQGVFH FFSINHTIHW DATA SEQUENCE ITSIVLFPKF KKFIDGLVPX XXXXXXXXXX SGDLVSRIIS ALTDK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.649 174.600 0.082 0.000 1.055 4 S CA 0.000 58.233 58.200 0.056 0.000 1.107 4 S CB 0.000 63.219 63.200 0.032 0.000 0.593 5 R N 0.584 121.113 120.500 0.048 0.000 2.070 5 R HA -0.086 4.258 4.340 0.005 0.000 0.233 5 R C 1.684 177.998 176.300 0.024 0.000 1.137 5 R CA 1.978 58.088 56.100 0.016 0.000 0.945 5 R CB -0.597 29.620 30.300 -0.139 0.000 0.845 5 R HN 0.792 nan 8.270 nan 0.000 0.430 6 E N 0.705 120.903 120.200 -0.003 0.000 2.049 6 E HA -0.259 4.094 4.350 0.005 0.000 0.198 6 E C 2.084 178.717 176.600 0.056 0.000 1.007 6 E CA 1.583 57.988 56.400 0.009 0.000 0.809 6 E CB -0.227 29.471 29.700 -0.003 0.000 0.749 6 E HN 0.495 nan 8.360 nan 0.000 0.450 7 Q N -0.184 119.653 119.800 0.062 0.000 2.084 7 Q HA -0.105 4.238 4.340 0.005 0.000 0.202 7 Q C 2.235 178.298 176.000 0.104 0.000 0.978 7 Q CA 1.922 57.768 55.803 0.072 0.000 0.844 7 Q CB -0.134 28.638 28.738 0.057 0.000 0.898 7 Q HN 0.219 nan 8.270 nan 0.000 0.426 8 T N 0.581 115.218 114.554 0.138 0.000 2.788 8 T HA -0.128 4.225 4.350 0.005 0.000 0.268 8 T C 1.741 176.580 174.700 0.232 0.000 1.044 8 T CA 1.118 63.320 62.100 0.171 0.000 1.139 8 T CB -0.099 68.904 68.868 0.225 0.000 0.867 8 T HN 0.230 nan 8.240 nan 0.000 0.454 9 M N 0.600 120.356 119.600 0.259 0.000 2.099 9 M HA -0.055 4.428 4.480 0.005 0.000 0.262 9 M C 2.444 178.936 176.300 0.320 0.000 1.067 9 M CA 1.442 56.953 55.300 0.351 0.000 1.124 9 M CB -0.297 32.409 32.600 0.176 0.000 1.353 9 M HN 0.247 nan 8.290 nan 0.000 0.410 10 E N 0.389 120.700 120.200 0.185 0.000 2.065 10 E HA -0.242 4.112 4.350 0.005 0.000 0.201 10 E C 1.751 178.434 176.600 0.138 0.000 1.016 10 E CA 1.386 57.868 56.400 0.136 0.000 0.818 10 E CB -0.092 29.662 29.700 0.090 0.000 0.749 10 E HN 0.456 nan 8.360 nan 0.000 0.453 11 N N 0.425 119.198 118.700 0.122 0.000 2.120 11 N HA -0.152 4.591 4.740 0.005 0.000 0.188 11 N C 1.968 177.525 175.510 0.079 0.000 1.024 11 N CA 0.974 54.077 53.050 0.088 0.000 0.852 11 N CB -0.246 38.281 38.487 0.067 0.000 1.003 11 N HN 0.216 nan 8.380 nan 0.000 0.424 12 I N 1.009 121.651 120.570 0.119 0.000 2.179 12 I HA -0.247 3.926 4.170 0.005 0.000 0.242 12 I C 2.115 178.218 176.117 -0.023 0.000 1.088 12 I CA 0.894 62.236 61.300 0.069 0.000 1.357 12 I CB -0.226 37.901 38.000 0.211 0.000 1.051 12 I HN 0.054 nan 8.210 nan 0.000 0.409 13 L N 0.380 121.623 121.223 0.035 0.000 2.093 13 L HA -0.219 4.124 4.340 0.005 0.000 0.208 13 L C 2.607 179.580 176.870 0.173 0.000 1.085 13 L CA 1.362 56.233 54.840 0.051 0.000 0.755 13 L CB -0.482 41.640 42.059 0.105 0.000 0.904 13 L HN 0.183 nan 8.230 nan 0.000 0.435 14 K N 0.025 120.519 120.400 0.156 0.000 2.057 14 K HA -0.186 4.137 4.320 0.005 0.000 0.207 14 K C 2.170 178.757 176.600 -0.022 0.000 1.049 14 K CA 1.300 57.639 56.287 0.087 0.000 0.931 14 K CB -0.096 32.449 32.500 0.075 0.000 0.714 14 K HN 0.283 nan 8.250 nan 0.000 0.440 15 A N 1.114 123.918 122.820 -0.027 0.000 1.858 15 A HA -0.156 4.168 4.320 0.005 0.000 0.216 15 A C 2.332 179.838 177.584 -0.131 0.000 1.190 15 A CA 2.052 54.042 52.037 -0.077 0.000 0.617 15 A CB -0.961 17.993 19.000 -0.077 0.000 0.827 15 A HN 0.457 nan 8.150 nan 0.000 0.443 16 A N -0.328 122.409 122.820 -0.139 0.000 1.883 16 A HA -0.220 4.104 4.320 0.005 0.000 0.217 16 A C 2.178 179.748 177.584 -0.023 0.000 1.186 16 A CA 2.155 54.066 52.037 -0.209 0.000 0.624 16 A CB -0.566 18.391 19.000 -0.071 0.000 0.822 16 A HN 0.542 nan 8.150 nan 0.000 0.444 17 K N -0.150 120.262 120.400 0.020 0.000 2.020 17 K HA -0.248 4.075 4.320 0.005 0.000 0.212 17 K C 2.241 178.805 176.600 -0.060 0.000 1.050 17 K CA 2.080 58.340 56.287 -0.045 0.000 0.929 17 K CB -0.279 32.019 32.500 -0.337 0.000 0.714 17 K HN 0.469 nan 8.250 nan 0.000 0.443 18 K N 0.425 120.762 120.400 -0.105 0.000 2.009 18 K HA -0.175 4.148 4.320 0.005 0.000 0.210 18 K C 2.107 178.675 176.600 -0.054 0.000 1.049 18 K CA 1.632 57.867 56.287 -0.087 0.000 0.929 18 K CB 0.034 32.479 32.500 -0.092 0.000 0.714 18 K HN 0.007 nan 8.250 nan 0.000 0.440 19 K N -0.026 120.314 120.400 -0.101 0.000 2.062 19 K HA -0.081 4.242 4.320 0.005 0.000 0.205 19 K C 2.152 178.726 176.600 -0.044 0.000 1.051 19 K CA 1.062 57.272 56.287 -0.129 0.000 0.941 19 K CB -0.413 31.936 32.500 -0.252 0.000 0.719 19 K HN 0.122 nan 8.250 nan 0.000 0.440 20 F N 1.304 121.266 119.950 0.020 0.000 2.095 20 F HA -0.116 4.416 4.527 0.009 0.000 0.298 20 F C 2.532 178.383 175.800 0.085 0.000 1.104 20 F CA 1.440 59.495 58.000 0.092 0.000 1.232 20 F CB -1.361 37.772 39.000 0.221 0.000 0.987 20 F HN 0.156 nan 8.300 nan 0.000 0.475 21 G N -0.733 108.204 108.800 0.228 0.000 2.469 21 G HA2 -0.275 3.688 3.960 0.005 0.000 0.219 21 G HA3 -0.275 3.688 3.960 0.005 0.000 0.219 21 G C 1.627 176.583 174.900 0.094 0.000 1.150 21 G CA 1.055 46.228 45.100 0.121 0.000 0.763 21 G HN 0.375 nan 8.290 nan 0.000 0.561 22 E N -0.821 119.420 120.200 0.069 0.000 2.107 22 E HA 0.025 4.378 4.350 0.005 0.000 0.191 22 E C 2.264 178.895 176.600 0.051 0.000 0.982 22 E CA 0.549 56.973 56.400 0.039 0.000 0.809 22 E CB 0.137 29.842 29.700 0.008 0.000 0.756 22 E HN 0.083 nan 8.360 nan 0.000 0.459 23 R N -1.070 119.478 120.500 0.079 0.000 2.541 23 R HA 0.238 4.582 4.340 0.005 0.000 0.332 23 R C 0.182 176.546 176.300 0.107 0.000 0.951 23 R CA 0.643 56.784 56.100 0.068 0.000 1.136 23 R CB 1.122 31.442 30.300 0.034 0.000 1.449 23 R HN 0.211 nan 8.270 nan 0.000 0.531 24 G N 0.650 109.556 108.800 0.178 0.000 2.796 24 G HA2 -0.379 3.584 3.960 0.005 0.000 0.571 24 G HA3 -0.379 3.584 3.960 0.005 0.000 0.571 24 G C 0.328 175.373 174.900 0.243 0.000 1.370 24 G CA 0.054 45.277 45.100 0.205 0.000 0.856 24 G HN 0.165 nan 8.290 nan 0.000 0.538 25 Y N 0.714 120.985 120.300 -0.050 0.000 2.097 25 Y HA -0.122 4.434 4.550 0.010 0.000 0.282 25 Y C 2.938 178.815 175.900 -0.038 0.000 1.152 25 Y CA 2.895 60.822 58.100 -0.288 0.000 1.136 25 Y CB -0.002 38.025 38.460 -0.721 0.000 0.975 25 Y HN 0.586 nan 8.280 nan 0.000 0.498 26 E N -0.558 119.646 120.200 0.006 0.000 2.072 26 E HA -0.105 4.249 4.350 0.005 0.000 0.191 26 E C 2.242 178.809 176.600 -0.055 0.000 0.985 26 E CA 1.219 57.597 56.400 -0.036 0.000 0.801 26 E CB -0.836 28.887 29.700 0.038 0.000 0.750 26 E HN 0.549 nan 8.360 nan 0.000 0.452 27 G N 0.459 109.255 108.800 -0.006 0.000 2.920 27 G HA2 -0.024 3.940 3.960 0.005 0.000 0.208 27 G HA3 -0.024 3.940 3.960 0.005 0.000 0.208 27 G C 0.271 175.155 174.900 -0.027 0.000 1.159 27 G CA 0.141 45.236 45.100 -0.009 0.000 0.784 27 G HN 0.036 nan 8.290 nan 0.000 0.535 28 T N 0.736 115.269 114.554 -0.035 0.000 2.807 28 T HA 0.531 4.884 4.350 0.005 0.000 0.279 28 T C 0.049 174.656 174.700 -0.154 0.000 0.993 28 T CA -0.458 61.583 62.100 -0.098 0.000 0.970 28 T CB 1.785 70.576 68.868 -0.130 0.000 0.950 28 T HN 0.216 nan 8.240 nan 0.000 0.441 29 S N 2.138 117.739 115.700 -0.164 0.000 2.681 29 S HA 0.517 4.990 4.470 0.005 0.000 0.299 29 S C 1.241 175.736 174.600 -0.175 0.000 1.113 29 S CA -0.874 57.238 58.200 -0.147 0.000 1.013 29 S CB 1.024 64.163 63.200 -0.101 0.000 1.076 29 S HN 0.554 nan 8.310 nan 0.000 0.534 30 I N 1.219 121.714 120.570 -0.124 0.000 2.361 30 I HA -0.165 4.009 4.170 0.005 0.000 0.251 30 I C 2.359 178.417 176.117 -0.099 0.000 1.133 30 I CA 1.690 62.926 61.300 -0.105 0.000 1.413 30 I CB -0.419 37.561 38.000 -0.034 0.000 1.073 30 I HN 0.777 nan 8.210 nan 0.000 0.424 31 Q N 0.602 120.353 119.800 -0.081 0.000 2.045 31 Q HA -0.272 4.071 4.340 0.005 0.000 0.206 31 Q C 2.165 178.113 176.000 -0.087 0.000 0.991 31 Q CA 2.460 58.221 55.803 -0.071 0.000 0.851 31 Q CB -0.341 28.363 28.738 -0.057 0.000 0.911 31 Q HN 0.574 nan 8.270 nan 0.000 0.418 32 E N -0.157 119.977 120.200 -0.110 0.000 2.085 32 E HA -0.188 4.165 4.350 0.005 0.000 0.194 32 E C 2.009 178.523 176.600 -0.143 0.000 0.994 32 E CA 1.197 57.525 56.400 -0.119 0.000 0.801 32 E CB -0.212 29.408 29.700 -0.133 0.000 0.743 32 E HN 0.383 nan 8.360 nan 0.000 0.453 33 I N 1.128 121.581 120.570 -0.196 0.000 2.179 33 I HA -0.271 3.902 4.170 0.005 0.000 0.242 33 I C 2.634 178.675 176.117 -0.127 0.000 1.088 33 I CA 0.981 62.156 61.300 -0.208 0.000 1.357 33 I CB -0.419 37.401 38.000 -0.301 0.000 1.051 33 I HN 0.071 nan 8.210 nan 0.000 0.409 34 A N 0.982 123.742 122.820 -0.100 0.000 1.883 34 A HA -0.296 4.028 4.320 0.005 0.000 0.217 34 A C 2.404 179.954 177.584 -0.057 0.000 1.186 34 A CA 2.228 54.227 52.037 -0.064 0.000 0.624 34 A CB -0.648 18.321 19.000 -0.052 0.000 0.822 34 A HN 0.396 nan 8.150 nan 0.000 0.444 35 K N -0.432 119.931 120.400 -0.062 0.000 2.103 35 K HA -0.241 4.083 4.320 0.005 0.000 0.207 35 K C 1.992 178.561 176.600 -0.051 0.000 1.048 35 K CA 1.862 58.118 56.287 -0.052 0.000 0.930 35 K CB -0.118 32.350 32.500 -0.053 0.000 0.716 35 K HN 0.436 nan 8.250 nan 0.000 0.444 36 E N 0.526 120.687 120.200 -0.065 0.000 2.072 36 E HA -0.084 4.269 4.350 0.005 0.000 0.191 36 E C 1.397 177.970 176.600 -0.045 0.000 0.985 36 E CA 1.520 57.884 56.400 -0.060 0.000 0.801 36 E CB -0.201 29.450 29.700 -0.082 0.000 0.750 36 E HN 0.371 nan 8.360 nan 0.000 0.452 37 A N 0.336 123.129 122.820 -0.044 0.000 2.238 37 A HA 0.076 4.399 4.320 0.005 0.000 0.208 37 A C 0.229 177.803 177.584 -0.017 0.000 1.177 37 A CA 0.495 52.519 52.037 -0.023 0.000 0.804 37 A CB -0.541 18.451 19.000 -0.014 0.000 0.823 37 A HN 0.269 nan 8.150 nan 0.000 0.482 38 K N -0.901 119.484 120.400 -0.025 0.000 3.490 38 K HA -0.139 4.185 4.320 0.005 0.000 0.273 38 K C -0.271 176.315 176.600 -0.023 0.000 0.916 38 K CA 0.699 56.972 56.287 -0.022 0.000 0.718 38 K CB -2.063 30.428 32.500 -0.016 0.000 1.477 38 K HN 0.817 nan 8.250 nan 0.000 0.452 39 V N -3.014 116.881 119.914 -0.031 0.000 3.130 39 V HA 0.491 4.614 4.120 0.005 0.000 0.310 39 V C 0.129 176.192 176.094 -0.051 0.000 1.158 39 V CA -1.367 60.907 62.300 -0.043 0.000 1.029 39 V CB 2.061 33.853 31.823 -0.051 0.000 1.057 39 V HN 0.289 nan 8.190 nan 0.000 0.436 40 N N 0.785 119.447 118.700 -0.065 0.000 2.483 40 N HA 0.117 4.860 4.740 0.005 0.000 0.264 40 N C 1.071 176.547 175.510 -0.057 0.000 1.197 40 N CA 0.372 53.387 53.050 -0.059 0.000 0.927 40 N CB 1.766 40.215 38.487 -0.063 0.000 1.065 40 N HN 0.639 nan 8.380 nan 0.000 0.461 41 V N 4.294 124.185 119.914 -0.039 0.000 2.252 41 V HA -0.285 3.839 4.120 0.005 0.000 0.249 41 V C 2.333 178.422 176.094 -0.008 0.000 1.056 41 V CA 2.467 64.751 62.300 -0.026 0.000 1.022 41 V CB -1.098 30.712 31.823 -0.022 0.000 0.641 41 V HN 0.837 nan 8.190 nan 0.000 0.445 42 A N -0.685 122.129 122.820 -0.010 0.000 1.969 42 A HA -0.209 4.114 4.320 0.005 0.000 0.218 42 A C 2.270 179.869 177.584 0.025 0.000 1.169 42 A CA 2.116 54.162 52.037 0.014 0.000 0.635 42 A CB -0.483 18.514 19.000 -0.005 0.000 0.810 42 A HN 0.558 nan 8.150 nan 0.000 0.445 43 M N -0.183 119.386 119.600 -0.051 0.000 2.067 43 M HA -0.109 4.375 4.480 0.005 0.000 0.260 43 M C 2.320 178.516 176.300 -0.173 0.000 1.069 43 M CA 1.847 57.050 55.300 -0.162 0.000 1.117 43 M CB -0.384 32.025 32.600 -0.318 0.000 1.334 43 M HN 0.382 nan 8.290 nan 0.000 0.407 44 A N -0.117 122.642 122.820 -0.102 0.000 1.873 44 A HA -0.236 4.087 4.320 0.005 0.000 0.218 44 A C 2.276 179.984 177.584 0.208 0.000 1.193 44 A CA 2.601 54.669 52.037 0.051 0.000 0.629 44 A CB -1.463 17.564 19.000 0.044 0.000 0.826 44 A HN 0.676 nan 8.150 nan 0.000 0.447 45 S N -2.187 113.605 115.700 0.154 0.000 2.370 45 S HA -0.225 4.248 4.470 0.005 0.000 0.226 45 S C 1.915 176.669 174.600 0.258 0.000 1.033 45 S CA 1.841 60.156 58.200 0.192 0.000 1.011 45 S CB -0.546 62.734 63.200 0.133 0.000 0.852 45 S HN 0.657 nan 8.310 nan 0.000 0.457 46 Y N 0.597 120.976 120.300 0.131 0.000 2.200 46 Y HA -0.086 4.468 4.550 0.007 0.000 0.290 46 Y C 1.912 177.954 175.900 0.236 0.000 1.137 46 Y CA 1.694 59.893 58.100 0.164 0.000 1.163 46 Y CB -0.684 37.871 38.460 0.158 0.000 0.988 46 Y HN 0.326 nan 8.280 nan 0.000 0.518 47 Y N -1.373 118.931 120.300 0.006 0.000 2.333 47 Y HA -0.170 4.383 4.550 0.005 0.000 0.290 47 Y C 1.411 176.997 175.900 -0.523 0.000 1.144 47 Y CA 1.090 59.029 58.100 -0.268 0.000 1.228 47 Y CB -0.848 37.479 38.460 -0.222 0.000 0.985 47 Y HN 0.160 nan 8.280 nan 0.000 0.542 48 F N -0.882 119.143 119.950 0.126 0.000 2.654 48 F HA 0.201 4.731 4.527 0.005 0.000 0.303 48 F C 0.831 176.656 175.800 0.041 0.000 1.099 48 F CA -0.430 57.615 58.000 0.075 0.000 1.270 48 F CB -0.211 38.856 39.000 0.112 0.000 1.024 48 F HN -0.142 nan 8.300 nan 0.000 0.548 49 N N 1.888 120.647 118.700 0.097 0.000 2.707 49 N HA -0.141 4.603 4.740 0.005 0.000 0.253 49 N C 0.004 175.596 175.510 0.137 0.000 0.998 49 N CA 1.211 54.304 53.050 0.071 0.000 0.751 49 N CB -0.953 37.544 38.487 0.016 0.000 0.920 49 N HN 0.768 nan 8.380 nan 0.000 0.539 50 G N -0.539 108.367 108.800 0.176 0.000 2.570 50 G HA2 -0.166 3.797 3.960 0.005 0.000 0.686 50 G HA3 -0.166 3.797 3.960 0.005 0.000 0.686 50 G C 0.226 175.223 174.900 0.161 0.000 1.257 50 G CA 0.188 45.378 45.100 0.150 0.000 0.846 50 G HN 0.380 nan 8.290 nan 0.000 0.627 51 K N -0.067 120.415 120.400 0.137 0.000 2.032 51 K HA -0.128 4.195 4.320 0.005 0.000 0.209 51 K C 2.157 178.897 176.600 0.234 0.000 1.048 51 K CA 2.145 58.535 56.287 0.171 0.000 0.927 51 K CB -0.202 32.349 32.500 0.085 0.000 0.712 51 K HN 0.631 nan 8.250 nan 0.000 0.441 52 E N 0.369 120.664 120.200 0.158 0.000 2.051 52 E HA -0.201 4.152 4.350 0.005 0.000 0.192 52 E C 1.636 178.020 176.600 -0.360 0.000 0.991 52 E CA 1.699 58.056 56.400 -0.072 0.000 0.799 52 E CB -0.011 29.622 29.700 -0.112 0.000 0.748 52 E HN 0.433 nan 8.360 nan 0.000 0.449 53 N N 0.120 118.777 118.700 -0.072 0.000 2.188 53 N HA -0.146 4.597 4.740 0.005 0.000 0.184 53 N C 1.810 177.411 175.510 0.152 0.000 1.018 53 N CA 0.649 53.743 53.050 0.074 0.000 0.858 53 N CB -0.074 38.528 38.487 0.191 0.000 0.989 53 N HN 0.085 nan 8.380 nan 0.000 0.426 54 L N 0.396 121.719 121.223 0.166 0.000 2.012 54 L HA -0.204 4.139 4.340 0.005 0.000 0.210 54 L C 1.926 178.886 176.870 0.149 0.000 1.073 54 L CA 1.650 56.525 54.840 0.058 0.000 0.748 54 L CB -0.940 41.127 42.059 0.013 0.000 0.891 54 L HN 0.244 nan 8.230 nan 0.000 0.431 55 Y N -1.284 119.052 120.300 0.061 0.000 2.128 55 Y HA -0.365 4.187 4.550 0.003 0.000 0.284 55 Y C 2.326 178.305 175.900 0.130 0.000 1.154 55 Y CA 2.089 60.176 58.100 -0.023 0.000 1.149 55 Y CB -0.286 38.020 38.460 -0.257 0.000 0.976 55 Y HN 0.289 nan 8.280 nan 0.000 0.505 56 Y N 0.706 121.075 120.300 0.115 0.000 2.181 56 Y HA -0.222 4.335 4.550 0.011 0.000 0.288 56 Y C 2.395 178.275 175.900 -0.034 0.000 1.146 56 Y CA 1.202 59.311 58.100 0.014 0.000 1.164 56 Y CB -0.971 37.537 38.460 0.080 0.000 0.982 56 Y HN 0.218 nan 8.280 nan 0.000 0.515 57 E N -0.181 120.124 120.200 0.176 0.000 2.204 57 E HA -0.122 4.231 4.350 0.005 0.000 0.195 57 E C 2.466 179.048 176.600 -0.030 0.000 0.990 57 E CA 0.936 57.386 56.400 0.083 0.000 0.821 57 E CB -0.498 29.335 29.700 0.222 0.000 0.750 57 E HN 0.320 nan 8.360 nan 0.000 0.477 58 V N 0.709 120.624 119.914 0.001 0.000 2.332 58 V HA -0.246 3.877 4.120 0.005 0.000 0.248 58 V C 2.069 178.088 176.094 -0.125 0.000 1.055 58 V CA 1.679 63.987 62.300 0.013 0.000 1.038 58 V CB -0.597 31.257 31.823 0.052 0.000 0.651 58 V HN 0.136 nan 8.190 nan 0.000 0.450 59 F N 0.263 120.026 119.950 -0.310 0.000 2.186 59 F HA -0.108 4.426 4.527 0.011 0.000 0.299 59 F C 2.436 177.726 175.800 -0.850 0.000 1.090 59 F CA 1.988 59.690 58.000 -0.496 0.000 1.307 59 F CB -0.291 38.381 39.000 -0.547 0.000 1.019 59 F HN 0.013 nan 8.300 nan 0.000 0.489 60 K N 0.656 120.579 120.400 -0.795 0.000 2.057 60 K HA -0.253 4.071 4.320 0.005 0.000 0.207 60 K C 2.187 178.570 176.600 -0.361 0.000 1.049 60 K CA 1.637 57.468 56.287 -0.759 0.000 0.931 60 K CB -0.055 32.238 32.500 -0.346 0.000 0.714 60 K HN 0.018 nan 8.250 nan 0.000 0.440 61 K N -0.411 119.788 120.400 -0.336 0.000 2.031 61 K HA -0.121 4.202 4.320 0.005 0.000 0.205 61 K C 1.184 177.490 176.600 -0.490 0.000 1.049 61 K CA 1.558 57.574 56.287 -0.452 0.000 0.939 61 K CB -0.070 32.034 32.500 -0.660 0.000 0.717 61 K HN 0.200 nan 8.250 nan 0.000 0.438 62 Y N -0.388 119.837 120.300 -0.125 0.000 2.467 62 Y HA 0.389 4.941 4.550 0.004 0.000 0.250 62 Y C 1.233 177.173 175.900 0.066 0.000 1.155 62 Y CA -0.198 57.864 58.100 -0.063 0.000 1.249 62 Y CB 0.320 38.697 38.460 -0.138 0.000 1.146 62 Y HN 0.121 nan 8.280 nan 0.000 0.524 63 G N -0.167 108.660 108.800 0.045 0.000 2.546 63 G HA2 0.206 4.169 3.960 0.005 0.000 0.239 63 G HA3 0.206 4.169 3.960 0.005 0.000 0.239 63 G C 0.349 175.169 174.900 -0.133 0.000 1.476 63 G CA -0.338 44.779 45.100 0.028 0.000 1.064 63 G HN 0.039 nan 8.290 nan 0.000 0.561 64 L N 1.320 122.406 121.223 -0.228 0.000 2.791 64 L HA 0.247 4.590 4.340 0.005 0.000 0.239 64 L C 2.584 179.332 176.870 -0.204 0.000 1.203 64 L CA 0.368 54.981 54.840 -0.377 0.000 1.002 64 L CB -0.729 41.065 42.059 -0.442 0.000 1.295 64 L HN 0.599 nan 8.230 nan 0.000 0.504 65 A N 0.372 123.145 122.820 -0.078 0.000 1.884 65 A HA -0.218 4.105 4.320 0.005 0.000 0.219 65 A C 1.187 178.729 177.584 -0.070 0.000 1.197 65 A CA 1.071 53.100 52.037 -0.014 0.000 0.637 65 A CB -0.460 18.578 19.000 0.062 0.000 0.827 65 A HN 0.580 nan 8.150 nan 0.000 0.450 69 P HA 0.131 nan 4.420 nan 0.000 0.274 69 P C -1.196 175.780 177.300 -0.539 0.000 1.256 69 P CA -0.408 62.446 63.100 -0.410 0.000 0.795 69 P CB 0.428 31.895 31.700 -0.388 0.000 1.038 70 N N 0.694 119.208 118.700 -0.309 0.000 2.399 70 N HA 0.017 4.760 4.740 0.005 0.000 0.259 70 N C 0.555 175.931 175.510 -0.222 0.000 1.160 70 N CA -0.095 52.823 53.050 -0.219 0.000 0.946 70 N CB -0.024 38.416 38.487 -0.079 0.000 1.156 70 N HN 0.171 nan 8.380 nan 0.000 0.489 71 F N 2.919 122.870 119.950 0.002 0.000 2.186 71 F HA -0.093 4.436 4.527 0.003 0.000 0.299 71 F C 2.161 177.907 175.800 -0.090 0.000 1.090 71 F CA 0.582 58.584 58.000 0.003 0.000 1.307 71 F CB -0.223 38.826 39.000 0.081 0.000 1.019 71 F HN 0.463 nan 8.300 nan 0.000 0.489 72 L N -0.086 121.097 121.223 -0.067 0.000 1.971 72 L HA -0.280 4.063 4.340 0.005 0.000 0.215 72 L C 2.612 179.272 176.870 -0.349 0.000 1.072 72 L CA 2.059 56.630 54.840 -0.448 0.000 0.758 72 L CB -0.692 40.754 42.059 -1.022 0.000 0.889 72 L HN 0.204 nan 8.230 nan 0.000 0.433 73 E N 0.421 120.532 120.200 -0.149 0.000 2.077 73 E HA -0.295 4.058 4.350 0.005 0.000 0.193 73 E C 2.215 178.873 176.600 0.096 0.000 0.989 73 E CA 1.389 57.863 56.400 0.123 0.000 0.800 73 E CB 0.025 29.807 29.700 0.137 0.000 0.746 73 E HN 0.289 nan 8.360 nan 0.000 0.452 74 K N 0.016 120.444 120.400 0.046 0.000 2.283 74 K HA -0.072 4.251 4.320 0.005 0.000 0.202 74 K C 1.009 177.665 176.600 0.094 0.000 1.048 74 K CA 0.980 57.307 56.287 0.067 0.000 0.948 74 K CB 0.108 32.646 32.500 0.063 0.000 0.742 74 K HN 0.103 nan 8.250 nan 0.000 0.458 75 N N 0.872 119.627 118.700 0.091 0.000 2.238 75 N HA 0.005 4.748 4.740 0.005 0.000 0.222 75 N C -0.686 174.882 175.510 0.097 0.000 1.133 75 N CA 0.150 53.253 53.050 0.090 0.000 0.854 75 N CB 1.084 39.624 38.487 0.089 0.000 1.041 75 N HN 0.136 nan 8.380 nan 0.000 0.510 76 Q N -0.442 119.442 119.800 0.140 0.000 2.503 76 Q HA -0.198 4.145 4.340 0.005 0.000 0.267 76 Q C -0.451 175.726 176.000 0.295 0.000 1.030 76 Q CA 0.358 56.276 55.803 0.192 0.000 1.041 76 Q CB -2.361 26.449 28.738 0.119 0.000 1.406 76 Q HN 0.533 nan 8.270 nan 0.000 0.524 77 F N -1.028 118.945 119.950 0.038 0.000 3.093 77 F HA -0.256 4.274 4.527 0.005 0.000 0.287 77 F C 0.734 176.540 175.800 0.010 0.000 0.882 77 F CA 0.957 58.973 58.000 0.027 0.000 1.063 77 F CB -0.836 38.173 39.000 0.015 0.000 1.097 77 F HN 0.246 nan 8.300 nan 0.000 0.604 78 N N 1.246 119.999 118.700 0.088 0.000 2.415 78 N HA 0.197 4.940 4.740 0.005 0.000 0.246 78 N C -1.691 173.813 175.510 -0.011 0.000 1.078 78 N CA -1.866 51.204 53.050 0.033 0.000 0.942 78 N CB 1.252 39.764 38.487 0.042 0.000 1.140 78 N HN -0.084 nan 8.380 nan 0.000 0.501 79 P HA -0.011 nan 4.420 nan 0.000 0.218 79 P C 1.452 178.790 177.300 0.063 0.000 1.149 79 P CA 0.859 63.916 63.100 -0.072 0.000 0.817 79 P CB 0.485 32.020 31.700 -0.274 0.000 0.785 80 I N -0.658 119.913 120.570 0.001 0.000 2.179 80 I HA -0.261 3.913 4.170 0.005 0.000 0.242 80 I C 1.892 178.095 176.117 0.143 0.000 1.088 80 I CA 1.420 62.825 61.300 0.175 0.000 1.357 80 I CB -0.692 37.372 38.000 0.106 0.000 1.051 80 I HN -0.063 nan 8.210 nan 0.000 0.409 81 N N 1.316 120.066 118.700 0.084 0.000 2.104 81 N HA -0.166 4.577 4.740 0.005 0.000 0.190 81 N C 1.861 177.418 175.510 0.078 0.000 1.024 81 N CA 1.710 54.805 53.050 0.076 0.000 0.853 81 N CB -0.563 37.963 38.487 0.065 0.000 1.008 81 N HN 0.377 nan 8.380 nan 0.000 0.424 82 A N 0.750 123.619 122.820 0.081 0.000 1.877 82 A HA -0.067 4.257 4.320 0.005 0.000 0.216 82 A C 2.222 179.840 177.584 0.056 0.000 1.186 82 A CA 1.000 53.094 52.037 0.094 0.000 0.620 82 A CB -0.792 18.248 19.000 0.067 0.000 0.822 82 A HN 0.228 nan 8.150 nan 0.000 0.443 83 L N -0.025 121.256 121.223 0.096 0.000 2.083 83 L HA -0.118 4.225 4.340 0.005 0.000 0.209 83 L C 2.502 179.402 176.870 0.050 0.000 1.083 83 L CA 2.362 57.243 54.840 0.068 0.000 0.752 83 L CB -0.552 41.564 42.059 0.095 0.000 0.899 83 L HN 0.526 nan 8.230 nan 0.000 0.433 84 R N -0.591 119.940 120.500 0.053 0.000 2.081 84 R HA -0.207 4.136 4.340 0.005 0.000 0.235 84 R C 2.287 178.567 176.300 -0.034 0.000 1.131 84 R CA 1.831 57.948 56.100 0.028 0.000 0.960 84 R CB -0.349 29.981 30.300 0.050 0.000 0.856 84 R HN 0.545 nan 8.270 nan 0.000 0.436 85 E N -0.633 119.521 120.200 -0.077 0.000 2.028 85 E HA -0.257 4.097 4.350 0.005 0.000 0.191 85 E C 1.774 178.077 176.600 -0.494 0.000 0.988 85 E CA 1.372 57.661 56.400 -0.185 0.000 0.799 85 E CB -0.314 29.338 29.700 -0.079 0.000 0.755 85 E HN 0.438 nan 8.360 nan 0.000 0.447 86 Y N 1.405 121.169 120.300 -0.894 0.000 2.040 86 Y HA -0.309 4.244 4.550 0.004 0.000 0.275 86 Y C 2.033 177.767 175.900 -0.277 0.000 1.171 86 Y CA 2.181 59.743 58.100 -0.897 0.000 1.123 86 Y CB -0.443 37.714 38.460 -0.506 0.000 0.963 86 Y HN 0.039 nan 8.280 nan 0.000 0.493 87 L N -0.874 120.353 121.223 0.006 0.000 2.042 87 L HA -0.283 4.061 4.340 0.005 0.000 0.210 87 L C 2.375 179.220 176.870 -0.042 0.000 1.076 87 L CA 1.907 56.744 54.840 -0.004 0.000 0.749 87 L CB -1.071 41.011 42.059 0.037 0.000 0.893 87 L HN 0.279 nan 8.230 nan 0.000 0.432 88 T N -0.556 113.964 114.554 -0.057 0.000 2.674 88 T HA -0.155 4.198 4.350 0.005 0.000 0.265 88 T C 2.036 176.729 174.700 -0.011 0.000 1.039 88 T CA 1.396 63.484 62.100 -0.021 0.000 1.150 88 T CB -0.260 68.598 68.868 -0.018 0.000 0.864 88 T HN 0.044 nan 8.240 nan 0.000 0.427 89 V N 0.885 120.757 119.914 -0.071 0.000 2.287 89 V HA -0.151 3.972 4.120 0.005 0.000 0.248 89 V C 2.090 178.195 176.094 0.019 0.000 1.053 89 V CA 1.654 63.937 62.300 -0.028 0.000 1.027 89 V CB -0.653 31.149 31.823 -0.035 0.000 0.646 89 V HN 0.360 nan 8.190 nan 0.000 0.447 90 F N 1.581 121.401 119.950 -0.216 0.000 2.128 90 F HA -0.154 4.373 4.527 0.001 0.000 0.295 90 F C 2.779 178.575 175.800 -0.006 0.000 1.100 90 F CA 1.958 59.862 58.000 -0.159 0.000 1.260 90 F CB -0.934 37.852 39.000 -0.357 0.000 1.009 90 F HN 0.343 nan 8.300 nan 0.000 0.476 91 T N -3.562 111.134 114.554 0.237 0.000 2.788 91 T HA -0.167 4.186 4.350 0.005 0.000 0.268 91 T C 1.973 176.763 174.700 0.150 0.000 1.044 91 T CA 1.857 64.051 62.100 0.158 0.000 1.139 91 T CB -1.151 67.759 68.868 0.069 0.000 0.867 91 T HN 0.191 nan 8.240 nan 0.000 0.454 92 T N 0.740 115.369 114.554 0.125 0.000 2.788 92 T HA -0.108 4.245 4.350 0.005 0.000 0.268 92 T C 1.731 176.501 174.700 0.117 0.000 1.044 92 T CA 1.751 63.909 62.100 0.096 0.000 1.139 92 T CB -0.545 68.367 68.868 0.074 0.000 0.867 92 T HN 0.721 nan 8.240 nan 0.000 0.454 93 H N 0.544 119.658 119.070 0.074 0.000 2.357 93 H HA 0.020 4.580 4.556 0.007 0.000 0.301 93 H C 1.948 177.337 175.328 0.102 0.000 1.082 93 H CA 1.180 57.267 56.048 0.064 0.000 1.342 93 H CB -0.132 29.635 29.762 0.009 0.000 1.389 93 H HN 0.153 nan 8.280 nan 0.000 0.511 94 I N 0.973 121.713 120.570 0.283 0.000 2.315 94 I HA -0.195 3.978 4.170 0.005 0.000 0.248 94 I C 2.370 178.542 176.117 0.091 0.000 1.117 94 I CA 1.170 62.602 61.300 0.220 0.000 1.404 94 I CB -0.998 37.171 38.000 0.281 0.000 1.071 94 I HN 0.345 nan 8.210 nan 0.000 0.419 95 K N 1.292 121.735 120.400 0.072 0.000 2.097 95 K HA -0.167 4.157 4.320 0.005 0.000 0.206 95 K C 1.599 178.190 176.600 -0.014 0.000 1.049 95 K CA 1.339 57.645 56.287 0.032 0.000 0.933 95 K CB 0.163 32.683 32.500 0.035 0.000 0.717 95 K HN 0.396 nan 8.250 nan 0.000 0.442 96 E N -0.320 119.849 120.200 -0.053 0.000 2.447 96 E HA 0.042 4.396 4.350 0.005 0.000 0.195 96 E C -0.140 176.361 176.600 -0.165 0.000 1.028 96 E CA 0.108 56.448 56.400 -0.101 0.000 0.876 96 E CB 0.390 30.024 29.700 -0.109 0.000 0.885 96 E HN 0.255 nan 8.360 nan 0.000 0.500 97 N N 1.017 119.611 118.700 -0.177 0.000 2.687 97 N HA 0.079 4.822 4.740 0.005 0.000 0.275 97 N C -2.328 173.133 175.510 -0.082 0.000 1.789 97 N CA -0.679 52.254 53.050 -0.194 0.000 0.806 97 N CB 1.362 39.676 38.487 -0.287 0.000 1.256 97 N HN 0.030 nan 8.380 nan 0.000 0.500 98 P HA -0.121 nan 4.420 nan 0.000 0.221 98 P C 0.769 178.078 177.300 0.014 0.000 1.145 98 P CA 1.268 64.374 63.100 0.010 0.000 0.795 98 P CB 0.577 32.280 31.700 0.004 0.000 0.775 99 E N -0.320 119.856 120.200 -0.039 0.000 2.153 99 E HA -0.121 4.233 4.350 0.005 0.000 0.194 99 E C 2.137 178.719 176.600 -0.031 0.000 0.988 99 E CA 0.765 57.143 56.400 -0.035 0.000 0.811 99 E CB -0.721 28.923 29.700 -0.093 0.000 0.746 99 E HN 0.180 nan 8.360 nan 0.000 0.466 100 I N 0.664 121.203 120.570 -0.051 0.000 2.099 100 I HA -0.207 3.966 4.170 0.005 0.000 0.239 100 I C 2.364 178.642 176.117 0.270 0.000 1.066 100 I CA 1.851 63.153 61.300 0.003 0.000 1.324 100 I CB -1.762 36.327 38.000 0.149 0.000 1.037 100 I HN 0.204 nan 8.210 nan 0.000 0.401 101 G N 0.783 109.731 108.800 0.247 0.000 2.514 101 G HA2 -0.348 3.615 3.960 0.005 0.000 0.217 101 G HA3 -0.348 3.615 3.960 0.005 0.000 0.217 101 G C 1.709 176.736 174.900 0.211 0.000 1.198 101 G CA 2.238 47.481 45.100 0.239 0.000 0.780 101 G HN 0.494 nan 8.290 nan 0.000 0.565 102 T N -0.715 113.912 114.554 0.122 0.000 2.915 102 T HA 0.111 4.465 4.350 0.005 0.000 0.269 102 T C 2.447 177.246 174.700 0.164 0.000 1.071 102 T CA 1.091 63.226 62.100 0.058 0.000 1.132 102 T CB -0.181 68.697 68.868 0.016 0.000 0.878 102 T HN 0.175 nan 8.240 nan 0.000 0.479 103 L N 0.731 122.101 121.223 0.245 0.000 2.131 103 L HA 0.210 4.553 4.340 0.005 0.000 0.206 103 L C 3.325 180.459 176.870 0.439 0.000 1.087 103 L CA 0.857 55.918 54.840 0.368 0.000 0.767 103 L CB -0.723 41.605 42.059 0.447 0.000 0.917 103 L HN 0.369 nan 8.230 nan 0.000 0.441 104 A N -0.435 122.679 122.820 0.489 0.000 1.958 104 A HA -0.281 4.043 4.320 0.005 0.000 0.221 104 A C 2.003 179.643 177.584 0.093 0.000 1.178 104 A CA 1.802 54.029 52.037 0.317 0.000 0.642 104 A CB -0.818 18.273 19.000 0.151 0.000 0.816 104 A HN 0.405 nan 8.150 nan 0.000 0.453 105 Y N -1.006 119.294 120.300 0.000 0.000 2.114 105 Y HA -0.138 4.421 4.550 0.015 0.000 0.284 105 Y C 2.478 178.358 175.900 -0.033 0.000 1.119 105 Y CA 1.466 59.515 58.100 -0.084 0.000 1.108 105 Y CB -0.335 37.978 38.460 -0.246 0.000 0.995 105 Y HN 0.409 nan 8.280 nan 0.000 0.491 106 E N 0.403 120.693 120.200 0.151 0.000 2.279 106 E HA -0.296 4.057 4.350 0.005 0.000 0.205 106 E C 1.442 178.081 176.600 0.065 0.000 1.028 106 E CA 1.787 58.246 56.400 0.099 0.000 0.830 106 E CB 0.072 29.843 29.700 0.119 0.000 0.736 106 E HN 0.528 nan 8.360 nan 0.000 0.478 107 E N -0.214 120.027 120.200 0.069 0.000 2.201 107 E HA 0.002 4.355 4.350 0.005 0.000 0.193 107 E C 2.244 178.827 176.600 -0.028 0.000 0.957 107 E CA 0.151 56.568 56.400 0.029 0.000 0.858 107 E CB -0.208 29.531 29.700 0.065 0.000 0.816 107 E HN 0.362 nan 8.360 nan 0.000 0.475 108 I N 0.878 121.398 120.570 -0.084 0.000 2.530 108 I HA -0.257 3.917 4.170 0.005 0.000 0.257 108 I C 1.948 178.006 176.117 -0.098 0.000 1.179 108 I CA 0.822 62.036 61.300 -0.143 0.000 1.440 108 I CB -0.033 37.773 38.000 -0.323 0.000 1.087 108 I HN 0.017 nan 8.210 nan 0.000 0.440 109 I N -0.068 120.466 120.570 -0.060 0.000 2.556 109 I HA -0.143 4.030 4.170 0.005 0.000 0.251 109 I C 2.240 178.347 176.117 -0.016 0.000 1.105 109 I CA 1.132 62.415 61.300 -0.028 0.000 1.436 109 I CB -0.221 37.776 38.000 -0.004 0.000 1.139 109 I HN -0.066 nan 8.210 nan 0.000 0.438 110 K N 1.297 121.692 120.400 -0.009 0.000 2.442 110 K HA -0.128 4.195 4.320 0.005 0.000 0.198 110 K C -0.138 176.452 176.600 -0.017 0.000 1.044 110 K CA 0.550 56.832 56.287 -0.008 0.000 0.948 110 K CB -0.073 32.424 32.500 -0.005 0.000 0.762 110 K HN 0.240 nan 8.250 nan 0.000 0.472 111 E N 1.244 121.430 120.200 -0.024 0.000 2.165 111 E HA -0.205 4.148 4.350 0.005 0.000 0.203 111 E C -0.550 176.033 176.600 -0.027 0.000 1.335 111 E CA 0.385 56.769 56.400 -0.027 0.000 0.708 111 E CB -1.466 28.221 29.700 -0.022 0.000 1.105 111 E HN 0.414 nan 8.360 nan 0.000 0.346 112 S N -0.812 114.868 115.700 -0.033 0.000 2.624 112 S HA 0.497 4.970 4.470 0.005 0.000 0.263 112 S C 1.549 176.126 174.600 -0.038 0.000 1.287 112 S CA -0.445 57.730 58.200 -0.041 0.000 0.990 112 S CB 1.620 64.778 63.200 -0.070 0.000 0.950 112 S HN 0.366 nan 8.310 nan 0.000 0.561 113 A N 0.623 123.422 122.820 -0.035 0.000 2.024 113 A HA -0.104 4.219 4.320 0.005 0.000 0.220 113 A C 2.267 179.848 177.584 -0.005 0.000 1.164 113 A CA 1.169 53.196 52.037 -0.018 0.000 0.643 113 A CB -0.618 18.381 19.000 -0.002 0.000 0.806 113 A HN 0.839 nan 8.150 nan 0.000 0.451 114 R N -1.362 119.131 120.500 -0.012 0.000 2.090 114 R HA -0.008 4.335 4.340 0.005 0.000 0.228 114 R C 2.046 178.344 176.300 -0.004 0.000 1.110 114 R CA 1.016 57.164 56.100 0.080 0.000 0.973 114 R CB -0.521 29.764 30.300 -0.024 0.000 0.869 114 R HN 0.465 nan 8.270 nan 0.000 0.440 115 L N 1.952 123.149 121.223 -0.044 0.000 1.997 115 L HA -0.244 4.099 4.340 0.005 0.000 0.216 115 L C 1.915 178.720 176.870 -0.107 0.000 1.074 115 L CA 1.952 56.751 54.840 -0.068 0.000 0.763 115 L CB -0.505 41.525 42.059 -0.048 0.000 0.890 115 L HN 0.089 nan 8.230 nan 0.000 0.434 116 E N 0.140 120.278 120.200 -0.104 0.000 2.147 116 E HA -0.255 4.098 4.350 0.005 0.000 0.199 116 E C 2.142 178.613 176.600 -0.214 0.000 1.005 116 E CA 1.642 57.964 56.400 -0.130 0.000 0.810 116 E CB -0.275 29.362 29.700 -0.104 0.000 0.736 116 E HN 0.621 nan 8.360 nan 0.000 0.460 117 K N 0.176 120.395 120.400 -0.302 0.000 2.361 117 K HA 0.093 4.416 4.320 0.005 0.000 0.196 117 K C 2.272 178.579 176.600 -0.488 0.000 1.039 117 K CA 0.510 56.491 56.287 -0.510 0.000 1.001 117 K CB 0.182 32.129 32.500 -0.922 0.000 0.795 117 K HN 0.258 nan 8.250 nan 0.000 0.495 118 I N -1.967 118.379 120.570 -0.372 0.000 2.852 118 I HA -0.041 4.133 4.170 0.005 0.000 0.264 118 I C 1.674 177.615 176.117 -0.294 0.000 1.179 118 I CA 0.350 61.435 61.300 -0.358 0.000 1.480 118 I CB -0.173 37.350 38.000 -0.795 0.000 1.111 118 I HN -0.137 nan 8.210 nan 0.000 0.441 119 K N 1.769 122.048 120.400 -0.201 0.000 2.049 119 K HA -0.181 4.142 4.320 0.005 0.000 0.219 119 K C -0.335 176.084 176.600 -0.301 0.000 1.056 119 K CA 2.402 58.623 56.287 -0.109 0.000 0.946 119 K CB -1.808 30.635 32.500 -0.096 0.000 0.723 119 K HN 0.320 nan 8.250 nan 0.000 0.453 120 P HA -0.171 nan 4.420 nan 0.000 0.223 120 P C 0.160 176.976 177.300 -0.806 0.000 1.140 120 P CA 1.363 64.084 63.100 -0.633 0.000 0.783 120 P CB -0.149 31.071 31.700 -0.801 0.000 0.759 121 Y N -3.470 116.537 120.300 -0.488 0.000 2.625 121 Y HA 0.274 4.832 4.550 0.012 0.000 0.285 121 Y C 1.037 176.358 175.900 -0.965 0.000 1.168 121 Y CA -0.034 57.694 58.100 -0.620 0.000 1.250 121 Y CB -0.437 37.706 38.460 -0.529 0.000 1.130 121 Y HN -0.062 nan 8.280 nan 0.000 0.526 122 F N -3.463 116.369 119.950 -0.197 0.000 2.665 122 F HA 0.170 4.695 4.527 -0.004 0.000 0.328 122 F C 1.673 177.036 175.800 -0.729 0.000 0.848 122 F CA -0.838 56.883 58.000 -0.465 0.000 1.071 122 F CB -0.555 38.077 39.000 -0.613 0.000 0.906 122 F HN -0.139 nan 8.300 nan 0.000 0.654 123 I N 1.361 121.737 120.570 -0.324 0.000 2.181 123 I HA -0.324 3.849 4.170 0.005 0.000 0.247 123 I C 2.588 178.652 176.117 -0.088 0.000 1.081 123 I CA 2.025 63.209 61.300 -0.194 0.000 1.340 123 I CB -0.789 37.140 38.000 -0.119 0.000 1.036 123 I HN 0.360 nan 8.210 nan 0.000 0.417 124 G N 0.163 108.900 108.800 -0.104 0.000 2.402 124 G HA2 -0.232 3.731 3.960 0.005 0.000 0.216 124 G HA3 -0.232 3.731 3.960 0.005 0.000 0.216 124 G C 1.732 176.682 174.900 0.083 0.000 1.162 124 G CA 0.934 46.018 45.100 -0.027 0.000 0.777 124 G HN 0.518 nan 8.290 nan 0.000 0.539 125 S N 1.031 116.805 115.700 0.123 0.000 2.382 125 S HA -0.058 4.415 4.470 0.005 0.000 0.228 125 S C 2.060 177.013 174.600 0.589 0.000 1.027 125 S CA 0.974 59.422 58.200 0.413 0.000 0.991 125 S CB -0.459 63.020 63.200 0.464 0.000 0.823 125 S HN 0.167 nan 8.310 nan 0.000 0.469 126 F N 2.013 122.120 119.950 0.262 0.000 2.186 126 F HA 0.144 4.663 4.527 -0.013 0.000 0.299 126 F C 2.542 178.363 175.800 0.034 0.000 1.090 126 F CA 0.227 58.310 58.000 0.139 0.000 1.307 126 F CB -1.155 37.906 39.000 0.102 0.000 1.019 126 F HN 0.297 nan 8.300 nan 0.000 0.489 127 E N -0.254 120.083 120.200 0.229 0.000 2.208 127 E HA -0.227 4.126 4.350 0.005 0.000 0.193 127 E C 2.131 178.768 176.600 0.061 0.000 0.988 127 E CA 0.765 57.230 56.400 0.107 0.000 0.828 127 E CB -0.059 29.687 29.700 0.077 0.000 0.763 127 E HN 0.423 nan 8.360 nan 0.000 0.478 128 Q N 0.501 120.356 119.800 0.090 0.000 2.049 128 Q HA -0.175 4.169 4.340 0.005 0.000 0.198 128 Q C 2.148 178.081 176.000 -0.112 0.000 0.971 128 Q CA 0.978 56.812 55.803 0.052 0.000 0.833 128 Q CB -0.110 28.741 28.738 0.188 0.000 0.896 128 Q HN 0.223 nan 8.270 nan 0.000 0.434 129 L N 1.419 122.490 121.223 -0.253 0.000 1.990 129 L HA -0.233 4.110 4.340 0.005 0.000 0.213 129 L C 2.279 178.985 176.870 -0.272 0.000 1.072 129 L CA 2.387 56.931 54.840 -0.493 0.000 0.755 129 L CB -0.820 40.975 42.059 -0.440 0.000 0.889 129 L HN 0.296 nan 8.230 nan 0.000 0.432 130 K N -0.630 119.679 120.400 -0.153 0.000 2.074 130 K HA -0.262 4.061 4.320 0.005 0.000 0.209 130 K C 1.997 178.566 176.600 -0.051 0.000 1.048 130 K CA 2.196 58.419 56.287 -0.107 0.000 0.926 130 K CB -0.183 32.291 32.500 -0.043 0.000 0.713 130 K HN 0.534 nan 8.250 nan 0.000 0.444 131 E N 0.292 120.473 120.200 -0.031 0.000 2.072 131 E HA -0.143 4.210 4.350 0.005 0.000 0.191 131 E C 2.068 178.673 176.600 0.009 0.000 0.985 131 E CA 1.349 57.753 56.400 0.007 0.000 0.801 131 E CB -0.055 29.651 29.700 0.011 0.000 0.750 131 E HN 0.339 nan 8.360 nan 0.000 0.452 132 I N 0.873 121.422 120.570 -0.036 0.000 2.163 132 I HA -0.308 3.865 4.170 0.005 0.000 0.243 132 I C 2.245 178.461 176.117 0.164 0.000 1.085 132 I CA 1.083 62.390 61.300 0.011 0.000 1.347 132 I CB -0.207 37.762 38.000 -0.051 0.000 1.044 132 I HN 0.121 nan 8.210 nan 0.000 0.408 133 L N -0.143 121.131 121.223 0.085 0.000 2.027 133 L HA -0.229 4.114 4.340 0.005 0.000 0.206 133 L C 2.676 179.790 176.870 0.406 0.000 1.074 133 L CA 1.454 56.420 54.840 0.210 0.000 0.745 133 L CB -0.589 41.351 42.059 -0.199 0.000 0.898 133 L HN 0.288 nan 8.230 nan 0.000 0.433 134 Q N -0.551 119.392 119.800 0.239 0.000 2.119 134 Q HA -0.240 4.103 4.340 0.005 0.000 0.201 134 Q C 2.094 178.197 176.000 0.172 0.000 0.972 134 Q CA 1.322 57.270 55.803 0.242 0.000 0.847 134 Q CB -0.056 28.773 28.738 0.151 0.000 0.903 134 Q HN 0.330 nan 8.270 nan 0.000 0.433 135 E N 0.653 120.936 120.200 0.138 0.000 2.051 135 E HA -0.140 4.213 4.350 0.005 0.000 0.192 135 E C 1.942 178.556 176.600 0.023 0.000 0.991 135 E CA 1.657 58.117 56.400 0.099 0.000 0.799 135 E CB -0.642 29.117 29.700 0.098 0.000 0.748 135 E HN 0.362 nan 8.360 nan 0.000 0.449 136 G N 0.546 109.343 108.800 -0.005 0.000 2.422 136 G HA2 -0.347 3.616 3.960 0.005 0.000 0.218 136 G HA3 -0.347 3.616 3.960 0.005 0.000 0.218 136 G C 1.535 176.301 174.900 -0.223 0.000 1.146 136 G CA 0.960 45.828 45.100 -0.386 0.000 0.769 136 G HN 0.495 nan 8.290 nan 0.000 0.547 137 E N 0.547 120.784 120.200 0.062 0.000 2.047 137 E HA -0.162 4.191 4.350 0.005 0.000 0.191 137 E C 2.301 178.839 176.600 -0.103 0.000 0.987 137 E CA 1.319 57.665 56.400 -0.090 0.000 0.799 137 E CB -0.271 29.335 29.700 -0.156 0.000 0.752 137 E HN 0.460 nan 8.360 nan 0.000 0.449 138 K N 0.290 120.673 120.400 -0.029 0.000 2.063 138 K HA -0.211 4.112 4.320 0.005 0.000 0.208 138 K C 2.061 178.638 176.600 -0.039 0.000 1.048 138 K CA 1.761 58.036 56.287 -0.020 0.000 0.928 138 K CB -0.021 32.491 32.500 0.020 0.000 0.713 138 K HN 0.212 nan 8.250 nan 0.000 0.442 139 Q N -0.879 118.882 119.800 -0.065 0.000 2.472 139 Q HA 0.029 4.372 4.340 0.005 0.000 0.208 139 Q C 0.657 176.602 176.000 -0.092 0.000 0.958 139 Q CA 0.565 56.325 55.803 -0.072 0.000 0.932 139 Q CB 0.406 29.092 28.738 -0.086 0.000 1.007 139 Q HN 0.689 nan 8.270 nan 0.000 0.508 140 G N 0.742 109.467 108.800 -0.125 0.000 2.143 140 G HA2 -0.290 3.673 3.960 0.005 0.000 0.248 140 G HA3 -0.290 3.673 3.960 0.005 0.000 0.248 140 G C 0.721 175.514 174.900 -0.178 0.000 0.991 140 G CA 0.498 45.532 45.100 -0.109 0.000 0.689 140 G HN 0.437 nan 8.290 nan 0.000 0.522 141 V N -4.063 115.669 119.914 -0.303 0.000 3.471 141 V HA 0.673 4.796 4.120 0.005 0.000 0.258 141 V C 0.831 176.740 176.094 -0.310 0.000 1.192 141 V CA 0.276 62.396 62.300 -0.300 0.000 1.116 141 V CB -0.332 31.275 31.823 -0.359 0.000 0.792 141 V HN 0.248 nan 8.190 nan 0.000 0.459 142 F N 1.246 120.996 119.950 -0.333 0.000 2.538 142 F HA 0.789 5.319 4.527 0.005 0.000 0.325 142 F C 0.117 175.489 175.800 -0.714 0.000 1.066 142 F CA -1.710 56.139 58.000 -0.252 0.000 0.946 142 F CB 1.304 40.380 39.000 0.127 0.000 1.199 142 F HN 0.092 nan 8.300 nan 0.000 0.473 143 H N 3.027 122.253 119.070 0.260 0.000 2.877 143 H HA 0.523 5.083 4.556 0.006 0.000 0.347 143 H C -1.281 174.142 175.328 0.159 0.000 1.042 143 H CA -0.651 55.404 56.048 0.011 0.000 1.276 143 H CB 2.014 31.814 29.762 0.063 0.000 1.681 143 H HN 0.579 nan 8.280 nan 0.000 0.521 144 F N -0.570 119.540 119.950 0.268 0.000 2.713 144 F HA 0.304 4.836 4.527 0.007 0.000 0.311 144 F C 0.343 176.299 175.800 0.260 0.000 1.141 144 F CA -1.256 56.915 58.000 0.284 0.000 0.939 144 F CB 0.845 40.011 39.000 0.278 0.000 1.325 144 F HN 0.366 nan 8.300 nan 0.000 0.453 145 F N 1.759 121.954 119.950 0.409 0.000 2.026 145 F HA 0.055 4.585 4.527 0.004 0.000 0.296 145 F C 1.023 176.999 175.800 0.293 0.000 1.133 145 F CA 2.079 60.210 58.000 0.219 0.000 1.188 145 F CB 0.003 39.018 39.000 0.026 0.000 0.968 145 F HN 0.726 nan 8.300 nan 0.000 0.476 146 S N -1.523 114.356 115.700 0.298 0.000 2.570 146 S HA 0.268 4.742 4.470 0.005 0.000 0.270 146 S C 0.081 174.816 174.600 0.226 0.000 1.149 146 S CA -0.435 57.849 58.200 0.140 0.000 0.837 146 S CB 0.980 64.089 63.200 -0.152 0.000 1.124 146 S HN 0.275 nan 8.310 nan 0.000 0.465 147 I N 2.045 122.676 120.570 0.103 0.000 2.315 147 I HA -0.055 4.118 4.170 0.005 0.000 0.248 147 I C 2.235 178.264 176.117 -0.146 0.000 1.117 147 I CA 1.746 62.953 61.300 -0.156 0.000 1.404 147 I CB -0.523 37.450 38.000 -0.046 0.000 1.071 147 I HN 0.898 nan 8.210 nan 0.000 0.419 148 N N 0.116 118.805 118.700 -0.019 0.000 2.084 148 N HA -0.333 4.410 4.740 0.005 0.000 0.190 148 N C 2.145 177.693 175.510 0.062 0.000 1.030 148 N CA 2.136 55.189 53.050 0.005 0.000 0.849 148 N CB -0.353 38.162 38.487 0.047 0.000 1.012 148 N HN 0.627 nan 8.380 nan 0.000 0.423 149 H N 0.073 119.202 119.070 0.098 0.000 2.321 149 H HA -0.012 4.546 4.556 0.003 0.000 0.300 149 H C 1.729 177.156 175.328 0.165 0.000 1.087 149 H CA 2.660 58.843 56.048 0.225 0.000 1.319 149 H CB -0.501 29.509 29.762 0.414 0.000 1.379 149 H HN 0.144 nan 8.280 nan 0.000 0.501 150 T N 0.652 115.139 114.554 -0.113 0.000 2.708 150 T HA -0.094 4.259 4.350 0.005 0.000 0.266 150 T C 2.242 176.380 174.700 -0.937 0.000 1.037 150 T CA 1.571 63.301 62.100 -0.617 0.000 1.146 150 T CB -0.263 68.191 68.868 -0.689 0.000 0.865 150 T HN 0.296 nan 8.240 nan 0.000 0.435 151 I N 0.511 120.723 120.570 -0.597 0.000 2.286 151 I HA -0.202 3.971 4.170 0.005 0.000 0.248 151 I C 2.625 178.424 176.117 -0.530 0.000 1.115 151 I CA 1.246 62.199 61.300 -0.578 0.000 1.392 151 I CB -0.463 37.281 38.000 -0.427 0.000 1.065 151 I HN 0.418 nan 8.210 nan 0.000 0.418 152 H N 1.773 120.601 119.070 -0.403 0.000 2.267 152 H HA -0.265 4.292 4.556 0.001 0.000 0.297 152 H C 2.197 177.396 175.328 -0.215 0.000 1.080 152 H CA 2.691 58.586 56.048 -0.255 0.000 1.278 152 H CB -0.489 29.209 29.762 -0.107 0.000 1.365 152 H HN 0.601 nan 8.280 nan 0.000 0.489 153 W N 0.957 122.049 121.300 -0.347 0.000 2.388 153 W HA -0.045 4.621 4.660 0.009 0.000 0.294 153 W C 2.025 178.365 176.519 -0.298 0.000 1.212 153 W CA 0.452 57.594 57.345 -0.338 0.000 1.271 153 W CB -1.008 28.324 29.460 -0.213 0.000 1.126 153 W HN 0.117 nan 8.180 nan 0.000 0.535 154 I N 2.474 122.546 120.570 -0.830 0.000 2.142 154 I HA -0.295 3.879 4.170 0.005 0.000 0.240 154 I C 2.877 178.733 176.117 -0.435 0.000 1.078 154 I CA 2.727 63.613 61.300 -0.690 0.000 1.343 154 I CB -1.010 36.453 38.000 -0.895 0.000 1.046 154 I HN -0.012 nan 8.210 nan 0.000 0.405 155 T N -2.361 111.879 114.554 -0.522 0.000 2.929 155 T HA -0.087 4.267 4.350 0.005 0.000 0.271 155 T C 1.916 176.448 174.700 -0.281 0.000 1.085 155 T CA 1.338 63.148 62.100 -0.483 0.000 1.125 155 T CB -0.341 68.074 68.868 -0.756 0.000 0.874 155 T HN 0.166 nan 8.240 nan 0.000 0.494 156 S N 1.462 117.007 115.700 -0.258 0.000 2.356 156 S HA 0.075 4.548 4.470 0.005 0.000 0.223 156 S C 1.918 176.533 174.600 0.026 0.000 1.032 156 S CA 1.194 59.346 58.200 -0.081 0.000 1.005 156 S CB -0.432 62.676 63.200 -0.153 0.000 0.867 156 S HN 0.517 nan 8.310 nan 0.000 0.449 157 I N 0.861 121.420 120.570 -0.018 0.000 2.252 157 I HA -0.129 4.044 4.170 0.005 0.000 0.245 157 I C 2.172 178.275 176.117 -0.023 0.000 1.102 157 I CA 0.785 62.088 61.300 0.004 0.000 1.385 157 I CB -0.354 37.661 38.000 0.025 0.000 1.064 157 I HN 0.137 nan 8.210 nan 0.000 0.414 158 V N 0.891 120.733 119.914 -0.120 0.000 2.270 158 V HA -0.248 3.875 4.120 0.005 0.000 0.245 158 V C 2.233 178.287 176.094 -0.067 0.000 1.043 158 V CA 1.736 63.913 62.300 -0.205 0.000 1.014 158 V CB -0.353 31.110 31.823 -0.600 0.000 0.645 158 V HN 0.363 nan 8.190 nan 0.000 0.447 159 L N -1.691 119.530 121.223 -0.003 0.000 2.341 159 L HA 0.068 4.412 4.340 0.005 0.000 0.214 159 L C 1.101 178.116 176.870 0.241 0.000 1.115 159 L CA 0.708 55.641 54.840 0.156 0.000 0.820 159 L CB 0.060 42.235 42.059 0.193 0.000 0.944 159 L HN 0.363 nan 8.230 nan 0.000 0.452 160 F N 1.335 121.279 119.950 -0.011 0.000 2.623 160 F HA 0.374 4.904 4.527 0.004 0.000 0.361 160 F C -1.818 173.971 175.800 -0.017 0.000 1.469 160 F CA -3.211 54.716 58.000 -0.123 0.000 1.126 160 F CB 0.121 38.928 39.000 -0.321 0.000 1.221 160 F HN -0.134 nan 8.300 nan 0.000 0.536 161 P HA -0.226 nan 4.420 nan 0.000 0.218 161 P C 1.129 178.417 177.300 -0.020 0.000 1.146 161 P CA 1.488 64.612 63.100 0.040 0.000 0.813 161 P CB 0.272 32.010 31.700 0.063 0.000 0.778 162 K N -1.639 118.787 120.400 0.042 0.000 2.211 162 K HA -0.099 4.225 4.320 0.005 0.000 0.203 162 K C 2.029 178.527 176.600 -0.170 0.000 1.050 162 K CA 0.849 57.143 56.287 0.012 0.000 0.945 162 K CB -0.478 32.122 32.500 0.166 0.000 0.732 162 K HN 0.092 nan 8.250 nan 0.000 0.451 163 F N 2.227 121.626 119.950 -0.918 0.000 2.206 163 F HA -0.131 4.401 4.527 0.008 0.000 0.298 163 F C 2.216 177.800 175.800 -0.362 0.000 1.090 163 F CA 1.300 58.748 58.000 -0.921 0.000 1.323 163 F CB -0.010 37.880 39.000 -1.851 0.000 1.028 163 F HN -0.209 nan 8.300 nan 0.000 0.492 164 K N 1.064 121.293 120.400 -0.285 0.000 2.032 164 K HA -0.191 4.133 4.320 0.005 0.000 0.209 164 K C 1.993 178.485 176.600 -0.181 0.000 1.048 164 K CA 1.841 58.011 56.287 -0.194 0.000 0.927 164 K CB -0.359 32.090 32.500 -0.086 0.000 0.712 164 K HN 0.179 nan 8.250 nan 0.000 0.441 165 K N -0.751 119.576 120.400 -0.121 0.000 2.097 165 K HA -0.152 4.171 4.320 0.005 0.000 0.206 165 K C 2.154 178.702 176.600 -0.088 0.000 1.049 165 K CA 1.564 57.802 56.287 -0.081 0.000 0.933 165 K CB -0.330 32.153 32.500 -0.028 0.000 0.717 165 K HN 0.210 nan 8.250 nan 0.000 0.442 166 F N 1.802 121.588 119.950 -0.274 0.000 2.102 166 F HA -0.227 4.303 4.527 0.006 0.000 0.298 166 F C 1.950 177.550 175.800 -0.334 0.000 1.105 166 F CA 1.137 58.969 58.000 -0.279 0.000 1.239 166 F CB 0.054 38.865 39.000 -0.316 0.000 0.991 166 F HN -0.128 nan 8.300 nan 0.000 0.474 167 I N 0.579 120.884 120.570 -0.441 0.000 2.252 167 I HA -0.257 3.916 4.170 0.005 0.000 0.245 167 I C 1.905 177.828 176.117 -0.323 0.000 1.102 167 I CA 1.346 62.371 61.300 -0.458 0.000 1.385 167 I CB -1.491 36.240 38.000 -0.448 0.000 1.064 167 I HN 0.156 nan 8.210 nan 0.000 0.414 168 D N 1.075 121.327 120.400 -0.246 0.000 2.182 168 D HA -0.139 4.505 4.640 0.005 0.000 0.201 168 D C 2.228 178.418 176.300 -0.184 0.000 0.986 168 D CA 1.470 55.364 54.000 -0.177 0.000 0.847 168 D CB -0.402 40.322 40.800 -0.127 0.000 0.942 168 D HN 0.391 nan 8.370 nan 0.000 0.467 169 G N -0.306 108.355 108.800 -0.232 0.000 2.484 169 G HA2 -0.081 3.882 3.960 0.005 0.000 0.218 169 G HA3 -0.081 3.882 3.960 0.005 0.000 0.218 169 G C 1.554 176.296 174.900 -0.263 0.000 1.130 169 G CA 0.158 45.121 45.100 -0.229 0.000 0.784 169 G HN 0.277 nan 8.290 nan 0.000 0.543 170 L N -0.248 120.776 121.223 -0.333 0.000 2.515 170 L HA 0.268 4.611 4.340 0.005 0.000 0.223 170 L C -0.162 176.590 176.870 -0.196 0.000 1.079 170 L CA 0.089 54.757 54.840 -0.287 0.000 0.857 170 L CB 0.709 42.544 42.059 -0.374 0.000 1.050 170 L HN -0.093 nan 8.230 nan 0.000 0.476 171 V N 0.126 119.929 119.914 -0.184 0.000 2.419 171 V HA 0.371 4.494 4.120 0.005 0.000 0.287 171 V C -1.974 174.050 176.094 -0.116 0.000 1.017 171 V CA -1.567 60.652 62.300 -0.136 0.000 0.844 171 V CB 0.848 32.594 31.823 -0.129 0.000 1.011 171 V HN -0.012 nan 8.190 nan 0.000 0.429 185 G N 0.913 109.709 108.800 -0.006 0.000 2.719 185 G HA2 0.177 4.140 3.960 0.005 0.000 0.686 185 G HA3 0.177 4.140 3.960 0.005 0.000 0.686 185 G C -1.141 173.761 174.900 0.003 0.000 1.201 185 G CA -0.255 44.844 45.100 -0.002 0.000 0.768 185 G HN 1.193 nan 8.290 nan 0.000 0.629 186 D N 1.778 122.184 120.400 0.010 0.000 2.274 186 D HA 0.329 4.972 4.640 0.005 0.000 0.239 186 D C 1.624 177.935 176.300 0.019 0.000 1.104 186 D CA -0.804 53.206 54.000 0.015 0.000 0.840 186 D CB 1.494 42.306 40.800 0.020 0.000 1.100 186 D HN 0.311 nan 8.370 nan 0.000 0.477 187 L N 5.122 126.355 121.223 0.018 0.000 2.013 187 L HA -0.223 4.120 4.340 0.005 0.000 0.212 187 L C 2.115 179.007 176.870 0.036 0.000 1.073 187 L CA 1.781 56.635 54.840 0.023 0.000 0.753 187 L CB -0.707 41.363 42.059 0.019 0.000 0.890 187 L HN 0.472 nan 8.230 nan 0.000 0.432 188 V N -1.012 118.922 119.914 0.033 0.000 2.295 188 V HA -0.292 3.831 4.120 0.005 0.000 0.246 188 V C 2.567 178.692 176.094 0.051 0.000 1.049 188 V CA 1.848 64.171 62.300 0.038 0.000 1.024 188 V CB -0.837 31.005 31.823 0.031 0.000 0.648 188 V HN 0.515 nan 8.190 nan 0.000 0.447 189 S N -0.423 115.306 115.700 0.047 0.000 2.374 189 S HA -0.253 4.221 4.470 0.005 0.000 0.227 189 S C 2.076 176.711 174.600 0.059 0.000 1.037 189 S CA 1.705 59.937 58.200 0.054 0.000 1.024 189 S CB -0.363 62.862 63.200 0.041 0.000 0.861 189 S HN 0.538 nan 8.310 nan 0.000 0.456 190 R N 0.379 120.910 120.500 0.051 0.000 2.075 190 R HA 0.043 4.387 4.340 0.005 0.000 0.232 190 R C 2.266 178.619 176.300 0.089 0.000 1.126 190 R CA 1.208 57.337 56.100 0.048 0.000 0.963 190 R CB -0.552 29.763 30.300 0.024 0.000 0.858 190 R HN 0.414 nan 8.270 nan 0.000 0.435 191 I N 0.749 121.396 120.570 0.130 0.000 2.179 191 I HA -0.296 3.878 4.170 0.005 0.000 0.242 191 I C 2.332 178.555 176.117 0.177 0.000 1.088 191 I CA 1.454 62.894 61.300 0.233 0.000 1.357 191 I CB -0.257 37.832 38.000 0.148 0.000 1.051 191 I HN 0.093 nan 8.210 nan 0.000 0.409 192 I N 0.052 120.685 120.570 0.105 0.000 2.226 192 I HA -0.273 3.900 4.170 0.005 0.000 0.245 192 I C 2.610 178.815 176.117 0.148 0.000 1.100 192 I CA 1.250 62.616 61.300 0.110 0.000 1.374 192 I CB -0.317 37.759 38.000 0.126 0.000 1.057 192 I HN 0.142 nan 8.210 nan 0.000 0.413 193 S N 0.789 116.562 115.700 0.122 0.000 2.387 193 S HA -0.222 4.252 4.470 0.005 0.000 0.230 193 S C 2.178 176.850 174.600 0.120 0.000 1.035 193 S CA 1.449 59.715 58.200 0.111 0.000 1.014 193 S CB -0.389 62.853 63.200 0.069 0.000 0.836 193 S HN 0.574 nan 8.310 nan 0.000 0.466 194 A N 0.803 123.694 122.820 0.118 0.000 2.014 194 A HA 0.139 4.462 4.320 0.005 0.000 0.218 194 A C 2.009 179.727 177.584 0.222 0.000 1.163 194 A CA 0.804 52.901 52.037 0.100 0.000 0.652 194 A CB -0.432 18.545 19.000 -0.038 0.000 0.808 194 A HN 0.467 nan 8.150 nan 0.000 0.449 195 L N -0.468 120.907 121.223 0.254 0.000 2.209 195 L HA -0.052 4.292 4.340 0.005 0.000 0.207 195 L C 2.583 179.683 176.870 0.383 0.000 1.094 195 L CA 1.550 56.553 54.840 0.270 0.000 0.790 195 L CB -0.361 41.650 42.059 -0.081 0.000 0.932 195 L HN 0.573 nan 8.230 nan 0.000 0.447 196 T N -4.859 109.903 114.554 0.347 0.000 3.081 196 T HA -0.012 4.341 4.350 0.005 0.000 0.250 196 T C 0.586 175.481 174.700 0.326 0.000 1.100 196 T CA -0.360 61.968 62.100 0.379 0.000 1.038 196 T CB -0.317 68.728 68.868 0.294 0.000 0.962 196 T HN 0.025 nan 8.240 nan 0.000 0.516 197 D N 2.181 122.729 120.400 0.246 0.000 2.412 197 D HA 0.170 4.814 4.640 0.005 0.000 0.257 197 D C 0.232 176.597 176.300 0.107 0.000 1.217 197 D CA 0.179 54.267 54.000 0.147 0.000 0.897 197 D CB 0.617 41.482 40.800 0.109 0.000 1.132 197 D HN 0.317 nan 8.370 nan 0.000 0.493 198 K N 0.000 120.405 120.400 0.008 0.000 2.780 198 K HA 0.000 4.323 4.320 0.005 0.000 0.191 198 K CA 0.000 56.205 56.287 -0.137 0.000 0.838 198 K CB 0.000 32.416 32.500 -0.139 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543