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 1u9b_1_A DATA FIRST_RESID 0 DATA SEQUENCE NMSGIALSRL AQERKAWRKD HPFGFVAVPT KNPDGTMNLM NWECAIPGKK DATA SEQUENCE GTPWEGGLFK LRMLFKDDYP SSPPKCKFEP PLFHPNVYPS GTVCLSILEE DATA SEQUENCE DKDWRPAITI KQILLGIQEL LNEPNIQDPA QAEAYTIYCQ NRVEYEKRVR DATA SEQUENCE AQAKKFAPS 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 N HA 0.000 nan 4.740 nan 0.000 0.220 0 N C 0.000 175.520 175.510 0.016 0.000 1.280 0 N CA 0.000 53.058 53.050 0.013 0.000 0.885 0 N CB 0.000 38.495 38.487 0.013 0.000 1.341 1 M N 1.247 120.857 119.600 0.017 0.000 2.630 1 M HA 0.165 4.646 4.480 0.001 0.000 0.254 1 M C 1.146 177.462 176.300 0.027 0.000 1.092 1 M CA 1.117 56.428 55.300 0.019 0.000 1.087 1 M CB -1.146 31.465 32.600 0.017 0.000 1.453 1 M HN 0.124 nan 8.290 nan 0.000 0.509 2 S N 1.009 116.727 115.700 0.030 0.000 2.650 2 S HA 0.159 4.630 4.470 0.001 0.000 0.219 2 S C 1.980 176.604 174.600 0.040 0.000 0.960 2 S CA 0.441 58.666 58.200 0.041 0.000 0.925 2 S CB -0.428 62.797 63.200 0.041 0.000 0.775 2 S HN 0.667 nan 8.310 nan 0.000 0.525 3 G N 2.408 111.226 108.800 0.029 0.000 2.440 3 G HA2 -0.180 3.781 3.960 0.001 0.000 0.218 3 G HA3 -0.180 3.781 3.960 0.001 0.000 0.218 3 G C 1.218 176.136 174.900 0.029 0.000 1.154 3 G CA 0.648 45.763 45.100 0.025 0.000 0.767 3 G HN 0.537 nan 8.290 nan 0.000 0.552 4 I N 1.263 121.850 120.570 0.029 0.000 2.252 4 I HA -0.120 4.050 4.170 0.001 0.000 0.245 4 I C 3.262 179.404 176.117 0.041 0.000 1.102 4 I CA 0.950 62.264 61.300 0.023 0.000 1.385 4 I CB -0.175 37.831 38.000 0.010 0.000 1.064 4 I HN 0.237 nan 8.210 nan 0.000 0.414 5 A N 0.916 123.783 122.820 0.077 0.000 1.873 5 A HA -0.137 4.184 4.320 0.001 0.000 0.215 5 A C 2.276 179.936 177.584 0.126 0.000 1.186 5 A CA 1.389 53.523 52.037 0.163 0.000 0.616 5 A CB -0.872 18.250 19.000 0.204 0.000 0.823 5 A HN 0.359 nan 8.150 nan 0.000 0.442 6 L N -0.016 121.248 121.223 0.069 0.000 2.083 6 L HA -0.172 4.169 4.340 0.001 0.000 0.209 6 L C 2.983 179.879 176.870 0.045 0.000 1.083 6 L CA 1.542 56.408 54.840 0.042 0.000 0.752 6 L CB -0.470 41.607 42.059 0.029 0.000 0.899 6 L HN 0.574 nan 8.230 nan 0.000 0.433 7 S N 0.327 116.053 115.700 0.043 0.000 2.368 7 S HA -0.270 4.201 4.470 0.001 0.000 0.225 7 S C 2.211 176.841 174.600 0.051 0.000 1.030 7 S CA 1.524 59.746 58.200 0.038 0.000 0.999 7 S CB -0.192 63.024 63.200 0.026 0.000 0.844 7 S HN 0.346 nan 8.310 nan 0.000 0.459 8 R N 1.004 121.542 120.500 0.064 0.000 2.075 8 R HA 0.182 4.523 4.340 0.001 0.000 0.232 8 R C 2.285 178.656 176.300 0.119 0.000 1.126 8 R CA 1.640 57.790 56.100 0.083 0.000 0.963 8 R CB -1.046 29.290 30.300 0.060 0.000 0.858 8 R HN 0.545 nan 8.270 nan 0.000 0.435 9 L N 0.027 121.313 121.223 0.104 0.000 2.131 9 L HA -0.087 4.254 4.340 0.001 0.000 0.210 9 L C 2.469 179.412 176.870 0.122 0.000 1.092 9 L CA 1.332 56.190 54.840 0.030 0.000 0.759 9 L CB -0.582 41.412 42.059 -0.109 0.000 0.903 9 L HN 0.372 nan 8.230 nan 0.000 0.435 10 A N -0.888 121.985 122.820 0.090 0.000 1.968 10 A HA -0.163 4.157 4.320 0.001 0.000 0.217 10 A C 2.239 179.885 177.584 0.103 0.000 1.169 10 A CA 0.952 53.041 52.037 0.086 0.000 0.638 10 A CB -0.217 18.814 19.000 0.051 0.000 0.812 10 A HN 0.361 nan 8.150 nan 0.000 0.446 11 Q N 0.056 119.913 119.800 0.094 0.000 2.119 11 Q HA -0.128 4.212 4.340 0.001 0.000 0.201 11 Q C 1.782 177.861 176.000 0.131 0.000 0.972 11 Q CA 1.239 57.099 55.803 0.095 0.000 0.847 11 Q CB -0.389 28.392 28.738 0.070 0.000 0.903 11 Q HN 0.684 nan 8.270 nan 0.000 0.433 12 E N 0.717 121.004 120.200 0.146 0.000 2.077 12 E HA -0.171 4.179 4.350 0.001 0.000 0.193 12 E C 2.045 178.827 176.600 0.303 0.000 0.989 12 E CA 0.693 57.196 56.400 0.171 0.000 0.800 12 E CB -0.171 29.560 29.700 0.051 0.000 0.746 12 E HN 0.304 nan 8.360 nan 0.000 0.452 13 R N 1.610 122.332 120.500 0.369 0.000 2.073 13 R HA -0.168 4.172 4.340 0.001 0.000 0.234 13 R C 2.417 178.900 176.300 0.304 0.000 1.134 13 R CA 1.991 58.331 56.100 0.401 0.000 0.952 13 R CB -0.148 30.268 30.300 0.193 0.000 0.850 13 R HN 0.001 nan 8.270 nan 0.000 0.433 14 K N 0.041 120.566 120.400 0.208 0.000 2.032 14 K HA -0.146 4.175 4.320 0.001 0.000 0.209 14 K C 1.950 178.661 176.600 0.185 0.000 1.048 14 K CA 1.704 58.089 56.287 0.163 0.000 0.927 14 K CB -0.300 32.265 32.500 0.109 0.000 0.712 14 K HN 0.262 nan 8.250 nan 0.000 0.441 15 A N 1.526 124.463 122.820 0.196 0.000 1.933 15 A HA -0.187 4.134 4.320 0.001 0.000 0.218 15 A C 2.050 179.776 177.584 0.237 0.000 1.175 15 A CA 1.261 53.405 52.037 0.178 0.000 0.628 15 A CB -1.153 17.941 19.000 0.156 0.000 0.814 15 A HN 0.782 nan 8.150 nan 0.000 0.444 16 W N 1.179 122.562 121.300 0.139 0.000 2.354 16 W HA -0.197 4.464 4.660 0.001 0.000 0.315 16 W C 2.219 178.884 176.519 0.243 0.000 1.206 16 W CA 1.886 59.338 57.345 0.179 0.000 1.290 16 W CB -0.391 29.183 29.460 0.191 0.000 1.152 16 W HN 0.351 nan 8.180 nan 0.000 0.489 17 R N 0.475 121.187 120.500 0.354 0.000 2.103 17 R HA -0.234 4.107 4.340 0.001 0.000 0.242 17 R C 2.308 178.669 176.300 0.102 0.000 1.142 17 R CA 2.023 58.258 56.100 0.225 0.000 0.960 17 R CB -0.790 29.627 30.300 0.196 0.000 0.858 17 R HN 0.169 nan 8.270 nan 0.000 0.439 18 K N 0.668 121.119 120.400 0.086 0.000 2.032 18 K HA -0.164 4.157 4.320 0.001 0.000 0.209 18 K C -0.178 176.395 176.600 -0.045 0.000 1.048 18 K CA 1.684 57.987 56.287 0.027 0.000 0.927 18 K CB 0.096 32.621 32.500 0.041 0.000 0.712 18 K HN 0.048 nan 8.250 nan 0.000 0.441 19 D N -0.730 119.623 120.400 -0.079 0.000 2.871 19 D HA 0.131 4.772 4.640 0.001 0.000 0.209 19 D C -1.520 174.604 176.300 -0.293 0.000 1.292 19 D CA -0.709 53.175 54.000 -0.194 0.000 0.869 19 D CB 0.812 41.540 40.800 -0.120 0.000 1.663 19 D HN 0.360 nan 8.370 nan 0.000 0.557 20 H N 0.357 119.134 119.070 -0.488 0.000 2.990 20 H HA 0.634 5.190 4.556 0.001 0.000 0.336 20 H C -2.924 172.145 175.328 -0.432 0.000 1.306 20 H CA -1.890 53.700 56.048 -0.763 0.000 1.118 20 H CB 0.536 29.156 29.762 -1.903 0.000 1.856 20 H HN 0.128 nan 8.280 nan 0.000 0.538 21 P HA 0.104 nan 4.420 nan 0.000 0.276 21 P C -0.396 177.102 177.300 0.330 0.000 1.230 21 P CA -0.236 62.856 63.100 -0.014 0.000 0.776 21 P CB 0.176 31.685 31.700 -0.318 0.000 0.888 22 F N 2.443 122.495 119.950 0.171 0.000 2.608 22 F HA 0.281 4.808 4.527 0.001 0.000 0.380 22 F C 1.578 177.574 175.800 0.326 0.000 1.083 22 F CA 2.044 60.158 58.000 0.189 0.000 1.266 22 F CB -0.035 39.022 39.000 0.095 0.000 1.076 22 F HN 0.707 nan 8.300 nan 0.000 0.574 23 G N 4.246 112.714 108.800 -0.554 0.000 2.268 23 G HA2 -0.314 3.647 3.960 0.001 0.000 0.240 23 G HA3 -0.314 3.647 3.960 0.001 0.000 0.240 23 G C 0.170 175.040 174.900 -0.050 0.000 1.010 23 G CA -0.034 44.855 45.100 -0.351 0.000 0.618 23 G HN 0.579 nan 8.290 nan 0.000 0.516 24 F N 0.764 120.775 119.950 0.100 0.000 2.418 24 F HA 0.600 5.128 4.527 0.001 0.000 0.341 24 F C 0.794 176.751 175.800 0.262 0.000 1.120 24 F CA -0.369 57.776 58.000 0.241 0.000 1.232 24 F CB 1.630 40.894 39.000 0.440 0.000 1.175 24 F HN 0.030 nan 8.300 nan 0.000 0.569 25 V N 1.667 121.830 119.914 0.415 0.000 2.656 25 V HA 0.849 4.970 4.120 0.001 0.000 0.307 25 V C -0.776 175.408 176.094 0.150 0.000 1.051 25 V CA -0.976 61.494 62.300 0.283 0.000 0.893 25 V CB 1.713 33.608 31.823 0.120 0.000 0.999 25 V HN 0.882 nan 8.190 nan 0.000 0.426 26 A N 3.816 126.635 122.820 -0.001 0.000 2.550 26 A HA 0.772 5.093 4.320 0.001 0.000 0.282 26 A C -1.569 175.935 177.584 -0.134 0.000 1.071 26 A CA -0.418 51.449 52.037 -0.283 0.000 0.838 26 A CB 1.641 19.949 19.000 -1.154 0.000 1.361 26 A HN 1.001 nan 8.150 nan 0.000 0.408 27 V N 4.268 124.140 119.914 -0.070 0.000 2.808 27 V HA 0.729 4.850 4.120 0.001 0.000 0.308 27 V C -2.706 173.050 176.094 -0.563 0.000 1.099 27 V CA -2.055 60.040 62.300 -0.342 0.000 0.920 27 V CB 2.910 34.633 31.823 -0.167 0.000 1.014 27 V HN 0.704 nan 8.190 nan 0.000 0.425 28 P HA 0.260 nan 4.420 nan 0.000 0.272 28 P C -0.302 176.741 177.300 -0.429 0.000 1.223 28 P CA 0.154 62.649 63.100 -1.007 0.000 0.784 28 P CB 0.387 31.476 31.700 -1.018 0.000 0.923 29 T N -0.432 113.962 114.554 -0.266 0.000 2.824 29 T HA 0.416 4.767 4.350 0.001 0.000 0.277 29 T C 0.037 174.662 174.700 -0.124 0.000 0.975 29 T CA -0.705 61.310 62.100 -0.141 0.000 0.966 29 T CB 0.485 69.312 68.868 -0.068 0.000 1.054 29 T HN 0.082 nan 8.240 nan 0.000 0.533 30 K N 2.116 122.467 120.400 -0.083 0.000 2.182 30 K HA 0.416 4.737 4.320 0.001 0.000 0.262 30 K C -0.050 176.523 176.600 -0.045 0.000 0.957 30 K CA -0.725 55.522 56.287 -0.066 0.000 0.842 30 K CB 1.279 33.745 32.500 -0.056 0.000 1.099 30 K HN 0.604 nan 8.250 nan 0.000 0.438 31 N N 2.984 121.661 118.700 -0.040 0.000 2.482 31 N HA 0.064 4.804 4.740 0.001 0.000 0.260 31 N C -1.653 173.844 175.510 -0.022 0.000 1.236 31 N CA -1.166 51.868 53.050 -0.027 0.000 0.938 31 N CB 0.559 39.032 38.487 -0.023 0.000 1.128 31 N HN 0.176 nan 8.380 nan 0.000 0.448 32 P HA -0.207 nan 4.420 nan 0.000 0.219 32 P C 0.285 177.577 177.300 -0.014 0.000 1.151 32 P CA 1.553 64.645 63.100 -0.014 0.000 0.850 32 P CB -0.045 31.649 31.700 -0.010 0.000 0.784 33 D N -1.608 118.783 120.400 -0.015 0.000 2.400 33 D HA 0.163 4.804 4.640 0.001 0.000 0.243 33 D C 1.403 177.693 176.300 -0.017 0.000 1.184 33 D CA 0.079 54.071 54.000 -0.014 0.000 0.853 33 D CB -1.308 39.484 40.800 -0.013 0.000 0.944 33 D HN 0.286 nan 8.370 nan 0.000 0.501 34 G N 0.170 108.958 108.800 -0.020 0.000 2.196 34 G HA2 -0.340 3.621 3.960 0.001 0.000 0.268 34 G HA3 -0.340 3.621 3.960 0.001 0.000 0.268 34 G C 0.621 175.502 174.900 -0.031 0.000 0.975 34 G CA 1.048 46.133 45.100 -0.024 0.000 0.648 34 G HN 0.847 nan 8.290 nan 0.000 0.538 35 T N -2.237 112.298 114.554 -0.031 0.000 2.849 35 T HA 0.606 4.956 4.350 0.001 0.000 0.284 35 T C 0.666 175.335 174.700 -0.052 0.000 1.004 35 T CA 0.063 62.141 62.100 -0.037 0.000 1.021 35 T CB 1.549 70.400 68.868 -0.028 0.000 1.013 35 T HN 0.782 nan 8.240 nan 0.000 0.527 36 M N 3.134 122.695 119.600 -0.064 0.000 2.108 36 M HA 0.277 4.758 4.480 0.001 0.000 0.347 36 M C -0.237 176.007 176.300 -0.092 0.000 1.326 36 M CA -0.502 54.739 55.300 -0.097 0.000 1.126 36 M CB 0.090 32.621 32.600 -0.117 0.000 1.606 36 M HN 0.685 nan 8.290 nan 0.000 0.462 37 N N 5.603 124.244 118.700 -0.099 0.000 2.555 37 N HA 0.160 4.901 4.740 0.001 0.000 0.244 37 N C 0.267 175.727 175.510 -0.084 0.000 1.114 37 N CA -0.029 52.981 53.050 -0.066 0.000 0.963 37 N CB 0.135 38.598 38.487 -0.040 0.000 1.276 37 N HN 0.921 nan 8.380 nan 0.000 0.510 38 L N 1.800 122.989 121.223 -0.057 0.000 2.549 38 L HA -0.017 4.324 4.340 0.001 0.000 0.229 38 L C 1.592 178.571 176.870 0.182 0.000 1.158 38 L CA 0.669 55.507 54.840 -0.004 0.000 0.842 38 L CB -0.134 41.930 42.059 0.008 0.000 0.952 38 L HN 0.539 nan 8.230 nan 0.000 0.452 39 M N -1.474 118.220 119.600 0.155 0.000 2.495 39 M HA 0.098 4.579 4.480 0.001 0.000 0.237 39 M C 0.189 176.721 176.300 0.386 0.000 1.131 39 M CA 0.524 55.976 55.300 0.255 0.000 1.032 39 M CB -0.765 31.920 32.600 0.142 0.000 1.513 39 M HN 0.202 nan 8.290 nan 0.000 0.488 40 N N 0.146 119.059 118.700 0.356 0.000 2.558 40 N HA 0.271 5.012 4.740 0.001 0.000 0.285 40 N C -2.077 173.627 175.510 0.323 0.000 1.112 40 N CA -0.438 52.773 53.050 0.268 0.000 0.857 40 N CB 1.457 40.002 38.487 0.095 0.000 1.376 40 N HN -0.050 nan 8.380 nan 0.000 0.526 41 W N 1.563 122.864 121.300 0.001 0.000 2.627 41 W HA 0.449 5.110 4.660 0.002 0.000 0.339 41 W C -0.093 176.372 176.519 -0.090 0.000 1.058 41 W CA -0.614 56.704 57.345 -0.045 0.000 1.223 41 W CB 0.996 30.432 29.460 -0.041 0.000 1.389 41 W HN 0.239 nan 8.180 nan 0.000 0.541 42 E N 1.790 122.070 120.200 0.133 0.000 2.133 42 E HA 0.491 4.842 4.350 0.001 0.000 0.274 42 E C -0.878 175.747 176.600 0.043 0.000 0.930 42 E CA -0.417 56.011 56.400 0.047 0.000 0.770 42 E CB 1.021 30.724 29.700 0.005 0.000 1.104 42 E HN 0.248 nan 8.360 nan 0.000 0.403 43 C N 1.963 121.271 119.300 0.013 0.000 2.719 43 C HA 0.936 5.397 4.460 0.001 0.000 0.327 43 C C -0.210 174.790 174.990 0.017 0.000 1.238 43 C CA -0.667 58.353 59.018 0.003 0.000 1.727 43 C CB 1.294 29.007 27.740 -0.046 0.000 2.256 43 C HN 0.812 nan 8.230 nan 0.000 0.489 44 A N 1.111 123.957 122.820 0.045 0.000 2.459 44 A HA 0.841 5.161 4.320 0.001 0.000 0.296 44 A C -1.268 176.312 177.584 -0.007 0.000 1.039 44 A CA -0.264 51.793 52.037 0.033 0.000 0.698 44 A CB 0.629 19.632 19.000 0.005 0.000 1.261 44 A HN 0.781 nan 8.150 nan 0.000 0.405 45 I N 3.774 124.340 120.570 -0.008 0.000 2.406 45 I HA 0.408 4.579 4.170 0.001 0.000 0.290 45 I C -2.340 173.690 176.117 -0.144 0.000 0.999 45 I CA -2.310 58.873 61.300 -0.195 0.000 1.124 45 I CB 2.636 40.671 38.000 0.058 0.000 1.289 45 I HN 0.394 nan 8.210 nan 0.000 0.441 46 P HA 0.170 nan 4.420 nan 0.000 0.284 46 P C 0.033 177.372 177.300 0.063 0.000 1.253 46 P CA -0.205 62.800 63.100 -0.159 0.000 0.800 46 P CB 0.927 32.513 31.700 -0.191 0.000 0.961 47 G N 2.610 111.565 108.800 0.259 0.000 2.491 47 G HA2 0.071 4.032 3.960 0.001 0.000 0.238 47 G HA3 0.071 4.032 3.960 0.001 0.000 0.238 47 G C -0.172 174.894 174.900 0.276 0.000 1.277 47 G CA -0.318 45.056 45.100 0.458 0.000 0.851 47 G HN 0.457 nan 8.290 nan 0.000 0.573 48 K N 0.938 121.499 120.400 0.269 0.000 2.295 48 K HA 0.138 4.458 4.320 0.001 0.000 0.270 48 K C 0.456 177.183 176.600 0.210 0.000 1.011 48 K CA -0.252 56.164 56.287 0.215 0.000 0.953 48 K CB 0.438 33.049 32.500 0.184 0.000 0.956 48 K HN 0.383 nan 8.250 nan 0.000 0.477 49 K N 1.494 121.997 120.400 0.172 0.000 2.416 49 K HA 0.060 4.381 4.320 0.001 0.000 0.283 49 K C 0.566 177.247 176.600 0.135 0.000 1.037 49 K CA 0.786 57.160 56.287 0.144 0.000 0.995 49 K CB 0.585 33.157 32.500 0.121 0.000 0.938 49 K HN 0.919 nan 8.250 nan 0.000 0.475 50 G N 1.798 110.673 108.800 0.125 0.000 2.132 50 G HA2 -0.254 3.707 3.960 0.001 0.000 0.234 50 G HA3 -0.254 3.707 3.960 0.001 0.000 0.234 50 G C 0.118 175.098 174.900 0.134 0.000 0.989 50 G CA 0.365 45.532 45.100 0.111 0.000 0.676 50 G HN 0.727 nan 8.290 nan 0.000 0.522 51 T N -3.740 110.918 114.554 0.173 0.000 2.907 51 T HA 0.764 5.115 4.350 0.001 0.000 0.290 51 T C -1.751 173.061 174.700 0.186 0.000 1.066 51 T CA -1.080 61.151 62.100 0.217 0.000 1.012 51 T CB 2.850 71.919 68.868 0.335 0.000 1.184 51 T HN -0.146 nan 8.240 nan 0.000 0.522 52 P HA 0.084 nan 4.420 nan 0.000 0.230 52 P C 0.346 177.608 177.300 -0.064 0.000 1.158 52 P CA 0.656 63.747 63.100 -0.015 0.000 0.769 52 P CB -0.146 31.472 31.700 -0.137 0.000 0.807 53 W N 0.315 121.696 121.300 0.136 0.000 2.863 53 W HA 0.141 4.802 4.660 0.001 0.000 0.258 53 W C 0.880 177.552 176.519 0.255 0.000 1.298 53 W CA -0.137 57.342 57.345 0.224 0.000 1.451 53 W CB -0.675 28.901 29.460 0.193 0.000 1.107 53 W HN -0.036 nan 8.180 nan 0.000 0.641 54 E N 0.467 120.878 120.200 0.351 0.000 2.708 54 E HA 0.117 4.467 4.350 0.001 0.000 0.260 54 E C 1.415 178.119 176.600 0.173 0.000 0.937 54 E CA 1.491 58.032 56.400 0.235 0.000 0.953 54 E CB 0.075 29.875 29.700 0.166 0.000 0.915 54 E HN 0.333 nan 8.360 nan 0.000 0.487 55 G N 2.516 111.395 108.800 0.132 0.000 2.234 55 G HA2 -0.232 3.729 3.960 0.001 0.000 0.235 55 G HA3 -0.232 3.729 3.960 0.001 0.000 0.235 55 G C 0.398 175.295 174.900 -0.005 0.000 0.997 55 G CA -0.091 45.046 45.100 0.063 0.000 0.623 55 G HN 0.908 nan 8.290 nan 0.000 0.514 56 G N -0.525 108.261 108.800 -0.025 0.000 2.451 56 G HA2 0.681 4.642 3.960 0.001 0.000 0.303 56 G HA3 0.681 4.642 3.960 0.001 0.000 0.303 56 G C -0.827 173.646 174.900 -0.712 0.000 1.166 56 G CA -0.411 44.447 45.100 -0.403 0.000 0.884 56 G HN 0.973 nan 8.290 nan 0.000 0.514 57 L N 1.470 122.240 121.223 -0.755 0.000 2.353 57 L HA 0.568 4.908 4.340 0.001 0.000 0.270 57 L C -1.327 175.216 176.870 -0.544 0.000 1.003 57 L CA -0.920 53.611 54.840 -0.513 0.000 0.862 57 L CB 0.525 42.456 42.059 -0.213 0.000 1.221 57 L HN 0.328 nan 8.230 nan 0.000 0.430 58 F N 4.060 124.014 119.950 0.006 0.000 2.404 58 F HA 0.405 4.933 4.527 0.002 0.000 0.358 58 F C 0.681 176.510 175.800 0.047 0.000 1.120 58 F CA -0.558 57.417 58.000 -0.042 0.000 1.144 58 F CB 0.652 39.631 39.000 -0.036 0.000 1.133 58 F HN 0.355 nan 8.300 nan 0.000 0.495 59 K N 4.940 125.413 120.400 0.122 0.000 2.276 59 K HA 0.591 4.912 4.320 0.001 0.000 0.283 59 K C -1.460 175.225 176.600 0.142 0.000 1.044 59 K CA -0.459 55.883 56.287 0.091 0.000 0.944 59 K CB 0.946 33.459 32.500 0.021 0.000 1.012 59 K HN 0.823 nan 8.250 nan 0.000 0.472 60 L N 3.398 124.627 121.223 0.010 0.000 2.422 60 L HA 0.498 4.838 4.340 0.001 0.000 0.264 60 L C -1.220 175.567 176.870 -0.138 0.000 0.984 60 L CA -0.706 54.036 54.840 -0.163 0.000 0.819 60 L CB 1.924 43.741 42.059 -0.403 0.000 1.330 60 L HN 0.747 nan 8.230 nan 0.000 0.410 61 R N 4.588 124.992 120.500 -0.161 0.000 2.393 61 R HA 0.624 4.965 4.340 0.001 0.000 0.310 61 R C -1.326 174.850 176.300 -0.207 0.000 0.968 61 R CA -0.519 55.506 56.100 -0.125 0.000 0.867 61 R CB 1.325 31.574 30.300 -0.084 0.000 1.124 61 R HN 0.761 nan 8.270 nan 0.000 0.450 62 M N 6.061 125.543 119.600 -0.197 0.000 2.114 62 M HA 0.347 4.828 4.480 0.001 0.000 0.332 62 M C -1.417 174.624 176.300 -0.431 0.000 1.014 62 M CA -0.657 54.396 55.300 -0.412 0.000 0.956 62 M CB 1.464 33.758 32.600 -0.510 0.000 1.551 62 M HN 0.445 nan 8.290 nan 0.000 0.427 63 L N 4.608 125.498 121.223 -0.555 0.000 2.325 63 L HA 0.579 4.920 4.340 0.001 0.000 0.281 63 L C -1.147 175.376 176.870 -0.578 0.000 1.004 63 L CA -0.458 54.150 54.840 -0.387 0.000 0.823 63 L CB 1.206 43.142 42.059 -0.206 0.000 1.236 63 L HN 0.508 nan 8.230 nan 0.000 0.415 64 F N 1.639 121.464 119.950 -0.207 0.000 2.425 64 F HA 0.512 5.040 4.527 0.001 0.000 0.331 64 F C 0.561 176.287 175.800 -0.124 0.000 1.085 64 F CA -0.630 57.219 58.000 -0.253 0.000 1.028 64 F CB 1.288 40.057 39.000 -0.384 0.000 1.177 64 F HN 0.308 nan 8.300 nan 0.000 0.487 65 K N 0.835 121.301 120.400 0.110 0.000 2.106 65 K HA 0.175 4.496 4.320 0.001 0.000 0.246 65 K C 0.215 176.895 176.600 0.133 0.000 0.987 65 K CA -0.749 55.586 56.287 0.080 0.000 0.904 65 K CB 0.914 33.431 32.500 0.028 0.000 1.071 65 K HN 0.496 nan 8.250 nan 0.000 0.453 66 D N 1.478 121.930 120.400 0.086 0.000 2.190 66 D HA -0.181 4.460 4.640 0.001 0.000 0.200 66 D C 1.063 177.423 176.300 0.099 0.000 0.992 66 D CA 1.508 55.557 54.000 0.083 0.000 0.854 66 D CB -0.047 40.783 40.800 0.050 0.000 0.936 66 D HN 0.596 nan 8.370 nan 0.000 0.462 67 D N -0.878 119.579 120.400 0.095 0.000 2.340 67 D HA -0.145 4.496 4.640 0.001 0.000 0.220 67 D C 0.647 177.023 176.300 0.125 0.000 1.039 67 D CA -0.435 53.617 54.000 0.086 0.000 0.866 67 D CB -1.056 39.776 40.800 0.053 0.000 0.913 67 D HN 0.227 nan 8.370 nan 0.000 0.523 68 Y N 2.563 122.897 120.300 0.057 0.000 2.811 68 Y HA 0.090 4.641 4.550 0.001 0.000 0.334 68 Y C -1.662 174.295 175.900 0.096 0.000 1.247 68 Y CA -1.232 56.926 58.100 0.097 0.000 1.526 68 Y CB 0.856 39.405 38.460 0.149 0.000 1.284 68 Y HN -0.125 nan 8.280 nan 0.000 0.586 69 P HA 0.034 nan 4.420 nan 0.000 0.258 69 P C 0.972 178.332 177.300 0.100 0.000 1.416 69 P CA 0.517 63.247 63.100 -0.618 0.000 0.927 69 P CB 0.530 31.857 31.700 -0.622 0.000 1.444 70 S N 0.412 116.165 115.700 0.088 0.000 2.368 70 S HA -0.056 4.414 4.470 0.001 0.000 0.225 70 S C 1.073 175.838 174.600 0.275 0.000 1.030 70 S CA 1.185 59.488 58.200 0.171 0.000 0.999 70 S CB -0.477 62.774 63.200 0.084 0.000 0.844 70 S HN 0.397 nan 8.310 nan 0.000 0.459 71 S N 1.540 117.298 115.700 0.096 0.000 2.593 71 S HA 0.709 5.179 4.470 0.001 0.000 0.297 71 S C -2.939 171.306 174.600 -0.593 0.000 1.112 71 S CA -1.661 56.433 58.200 -0.177 0.000 1.043 71 S CB 1.758 64.894 63.200 -0.106 0.000 1.054 71 S HN 0.232 nan 8.310 nan 0.000 0.516 72 P HA 0.470 nan 4.420 nan 0.000 0.278 72 P C -2.748 174.118 177.300 -0.723 0.000 1.258 72 P CA -1.788 60.351 63.100 -1.602 0.000 0.811 72 P CB -0.536 30.323 31.700 -1.402 0.000 1.063 73 P HA 0.244 nan 4.420 nan 0.000 0.276 73 P C -0.576 176.396 177.300 -0.546 0.000 1.252 73 P CA -0.412 62.249 63.100 -0.730 0.000 0.802 73 P CB 0.647 31.620 31.700 -1.212 0.000 1.035 74 K N 0.967 121.076 120.400 -0.484 0.000 2.227 74 K HA 0.349 4.670 4.320 0.001 0.000 0.280 74 K C -1.310 175.069 176.600 -0.368 0.000 1.041 74 K CA -0.439 55.640 56.287 -0.347 0.000 0.905 74 K CB 0.089 32.430 32.500 -0.264 0.000 1.068 74 K HN 0.435 nan 8.250 nan 0.000 0.470 75 C N 4.355 123.467 119.300 -0.313 0.000 2.322 75 C HA 0.463 4.924 4.460 0.001 0.000 0.324 75 C C -0.593 174.219 174.990 -0.298 0.000 1.284 75 C CA -0.740 58.074 59.018 -0.340 0.000 1.606 75 C CB 0.185 27.707 27.740 -0.363 0.000 2.251 75 C HN 0.896 nan 8.230 nan 0.000 0.502 76 K N 2.777 122.995 120.400 -0.304 0.000 2.541 76 K HA 0.561 4.882 4.320 0.001 0.000 0.250 76 K C -1.262 175.212 176.600 -0.211 0.000 0.950 76 K CA -0.331 55.832 56.287 -0.207 0.000 0.805 76 K CB 0.553 32.984 32.500 -0.115 0.000 1.166 76 K HN 0.406 nan 8.250 nan 0.000 0.430 77 F N 2.665 122.579 119.950 -0.059 0.000 2.538 77 F HA 0.176 4.704 4.527 0.001 0.000 0.371 77 F C 0.309 176.085 175.800 -0.041 0.000 1.087 77 F CA 0.451 58.416 58.000 -0.059 0.000 1.250 77 F CB 0.915 39.876 39.000 -0.065 0.000 1.110 77 F HN 0.496 nan 8.300 nan 0.000 0.570 78 E N 5.334 125.630 120.200 0.159 0.000 2.279 78 E HA 0.282 4.632 4.350 0.001 0.000 0.252 78 E C -2.391 174.236 176.600 0.046 0.000 0.894 78 E CA -2.010 54.440 56.400 0.084 0.000 0.785 78 E CB 1.649 31.375 29.700 0.043 0.000 1.237 78 E HN 0.252 nan 8.360 nan 0.000 0.418 79 P HA 0.263 nan 4.420 nan 0.000 0.279 79 P C -2.675 174.691 177.300 0.110 0.000 1.282 79 P CA -1.870 61.289 63.100 0.098 0.000 0.788 79 P CB -0.321 31.473 31.700 0.157 0.000 1.139 80 P HA 0.156 nan 4.420 nan 0.000 0.268 80 P C -0.326 177.045 177.300 0.119 0.000 1.205 80 P CA 0.454 63.645 63.100 0.152 0.000 0.771 80 P CB 0.316 32.105 31.700 0.148 0.000 0.858 81 L N 2.672 123.915 121.223 0.034 0.000 2.360 81 L HA 0.420 4.761 4.340 0.001 0.000 0.271 81 L C 0.532 177.502 176.870 0.168 0.000 1.057 81 L CA -0.993 53.850 54.840 0.006 0.000 0.803 81 L CB 0.630 42.457 42.059 -0.387 0.000 1.207 81 L HN 0.322 nan 8.230 nan 0.000 0.445 82 F N 3.381 123.393 119.950 0.104 0.000 2.444 82 F HA 0.339 4.867 4.527 0.002 0.000 0.360 82 F C -0.195 175.767 175.800 0.270 0.000 1.106 82 F CA 0.262 58.342 58.000 0.133 0.000 1.170 82 F CB -0.069 38.965 39.000 0.057 0.000 1.113 82 F HN 0.365 nan 8.300 nan 0.000 0.521 83 H N 7.324 126.227 119.070 -0.279 0.000 3.114 83 H HA 0.180 4.737 4.556 0.001 0.000 0.325 83 H C -2.613 172.582 175.328 -0.222 0.000 1.206 83 H CA -1.213 54.748 56.048 -0.145 0.000 1.316 83 H CB 2.345 32.106 29.762 -0.001 0.000 1.981 83 H HN 0.251 nan 8.280 nan 0.000 0.527 84 P HA -0.039 nan 4.420 nan 0.000 0.219 84 P C 0.077 177.322 177.300 -0.091 0.000 1.146 84 P CA 1.325 64.271 63.100 -0.258 0.000 0.808 84 P CB 0.254 31.721 31.700 -0.388 0.000 0.779 85 N N -1.364 117.451 118.700 0.191 0.000 2.273 85 N HA 0.155 4.896 4.740 0.001 0.000 0.231 85 N C -0.877 174.580 175.510 -0.088 0.000 1.134 85 N CA -0.153 52.904 53.050 0.011 0.000 0.856 85 N CB 0.629 39.141 38.487 0.042 0.000 1.068 85 N HN -0.110 nan 8.380 nan 0.000 0.510 86 V N 1.779 121.671 119.914 -0.037 0.000 2.378 86 V HA 0.270 4.391 4.120 0.001 0.000 0.288 86 V C -0.406 175.667 176.094 -0.036 0.000 1.016 86 V CA -0.910 61.380 62.300 -0.017 0.000 0.840 86 V CB 0.199 32.070 31.823 0.080 0.000 0.994 86 V HN 0.151 nan 8.190 nan 0.000 0.431 87 Y N 6.241 126.566 120.300 0.042 0.000 2.459 87 Y HA 0.118 4.668 4.550 0.001 0.000 0.349 87 Y C -0.987 174.941 175.900 0.047 0.000 1.266 87 Y CA -1.058 57.060 58.100 0.029 0.000 1.483 87 Y CB 0.093 38.557 38.460 0.008 0.000 1.362 87 Y HN 0.446 nan 8.280 nan 0.000 0.628 88 P HA -0.178 nan 4.420 nan 0.000 0.221 88 P C 1.259 178.642 177.300 0.138 0.000 1.145 88 P CA 2.092 65.288 63.100 0.160 0.000 0.795 88 P CB -0.036 31.743 31.700 0.131 0.000 0.775 89 S N -1.908 113.874 115.700 0.137 0.000 2.481 89 S HA 0.119 4.589 4.470 0.001 0.000 0.231 89 S C 1.778 176.438 174.600 0.100 0.000 0.996 89 S CA 0.980 59.231 58.200 0.084 0.000 0.942 89 S CB -1.184 62.035 63.200 0.030 0.000 0.768 89 S HN 0.292 nan 8.310 nan 0.000 0.520 90 G N 0.075 108.967 108.800 0.152 0.000 2.195 90 G HA2 -0.209 3.752 3.960 0.001 0.000 0.224 90 G HA3 -0.209 3.752 3.960 0.001 0.000 0.224 90 G C 0.177 175.179 174.900 0.170 0.000 0.990 90 G CA 0.015 45.222 45.100 0.178 0.000 0.639 90 G HN 0.604 nan 8.290 nan 0.000 0.514 91 T N 1.591 116.234 114.554 0.148 0.000 2.916 91 T HA 0.431 4.782 4.350 0.001 0.000 0.303 91 T C 0.735 175.540 174.700 0.176 0.000 1.025 91 T CA 0.142 62.311 62.100 0.114 0.000 1.142 91 T CB 1.996 70.911 68.868 0.079 0.000 0.947 91 T HN 0.463 nan 8.240 nan 0.000 0.544 92 V N 3.194 123.131 119.914 0.038 0.000 2.498 92 V HA 0.164 4.284 4.120 0.001 0.000 0.279 92 V C 0.655 176.763 176.094 0.024 0.000 1.048 92 V CA -0.794 61.506 62.300 0.001 0.000 0.967 92 V CB 1.070 32.821 31.823 -0.120 0.000 0.988 92 V HN 1.075 nan 8.190 nan 0.000 0.473 93 C N 8.148 127.433 119.300 -0.025 0.000 2.225 93 C HA 0.772 5.233 4.460 0.001 0.000 0.328 93 C C -0.551 174.414 174.990 -0.041 0.000 1.187 93 C CA -0.401 58.604 59.018 -0.022 0.000 1.665 93 C CB -0.953 26.677 27.740 -0.183 0.000 2.253 93 C HN 0.788 nan 8.230 nan 0.000 0.497 94 L N 5.799 127.012 121.223 -0.017 0.000 2.493 94 L HA 0.417 4.758 4.340 0.001 0.000 0.265 94 L C 1.183 178.060 176.870 0.012 0.000 0.954 94 L CA 0.428 55.259 54.840 -0.015 0.000 0.844 94 L CB 1.860 43.901 42.059 -0.031 0.000 1.302 94 L HN 0.759 nan 8.230 nan 0.000 0.405 95 S N 4.660 120.372 115.700 0.020 0.000 2.387 95 S HA -0.230 4.241 4.470 0.001 0.000 0.230 95 S C 1.723 176.369 174.600 0.077 0.000 1.035 95 S CA 1.783 60.007 58.200 0.040 0.000 1.014 95 S CB -0.916 62.303 63.200 0.032 0.000 0.836 95 S HN 0.759 nan 8.310 nan 0.000 0.466 96 I N -1.185 119.437 120.570 0.087 0.000 2.756 96 I HA 0.108 4.279 4.170 0.001 0.000 0.262 96 I C 1.644 177.914 176.117 0.254 0.000 1.225 96 I CA 1.099 62.499 61.300 0.166 0.000 1.472 96 I CB -0.484 37.601 38.000 0.142 0.000 1.094 96 I HN 0.221 nan 8.210 nan 0.000 0.454 97 L N 1.037 122.324 121.223 0.106 0.000 2.629 97 L HA 0.328 4.669 4.340 0.001 0.000 0.230 97 L C 0.066 176.908 176.870 -0.046 0.000 1.151 97 L CA 0.205 55.042 54.840 -0.005 0.000 0.924 97 L CB -0.332 41.681 42.059 -0.078 0.000 1.137 97 L HN 0.283 nan 8.230 nan 0.000 0.457 98 E N 0.058 120.288 120.200 0.051 0.000 2.191 98 E HA 0.105 4.456 4.350 0.001 0.000 0.263 98 E C 0.197 176.865 176.600 0.114 0.000 0.881 98 E CA -0.237 56.181 56.400 0.031 0.000 0.757 98 E CB 2.144 31.863 29.700 0.031 0.000 1.147 98 E HN 0.057 nan 8.360 nan 0.000 0.414 99 E N 2.218 122.453 120.200 0.058 0.000 2.070 99 E HA -0.233 4.118 4.350 0.001 0.000 0.197 99 E C 0.556 177.239 176.600 0.137 0.000 1.004 99 E CA 1.353 57.840 56.400 0.145 0.000 0.805 99 E CB 0.250 29.984 29.700 0.057 0.000 0.744 99 E HN 0.436 nan 8.360 nan 0.000 0.451 100 D N -0.435 120.010 120.400 0.075 0.000 2.363 100 D HA -0.004 4.637 4.640 0.001 0.000 0.226 100 D C 0.778 177.112 176.300 0.057 0.000 1.020 100 D CA 0.674 54.708 54.000 0.056 0.000 0.892 100 D CB 0.278 41.096 40.800 0.031 0.000 0.900 100 D HN 0.165 nan 8.370 nan 0.000 0.531 101 K N -0.400 120.047 120.400 0.078 0.000 4.501 101 K HA 0.134 4.455 4.320 0.001 0.000 0.199 101 K C 0.390 177.036 176.600 0.076 0.000 1.152 101 K CA -0.361 55.966 56.287 0.066 0.000 1.896 101 K CB 0.477 33.011 32.500 0.056 0.000 2.663 101 K HN -0.256 nan 8.250 nan 0.000 0.544 102 D N 0.055 120.511 120.400 0.094 0.000 2.369 102 D HA -0.017 4.624 4.640 0.001 0.000 0.211 102 D C -0.426 175.934 176.300 0.099 0.000 1.077 102 D CA -0.129 53.914 54.000 0.072 0.000 0.842 102 D CB 0.118 40.947 40.800 0.049 0.000 0.947 102 D HN 0.289 nan 8.370 nan 0.000 0.509 103 W N 2.384 123.678 121.300 -0.010 0.000 2.223 103 W HA 0.153 4.813 4.660 0.000 0.000 0.334 103 W C -0.475 176.038 176.519 -0.011 0.000 1.334 103 W CA 0.138 57.478 57.345 -0.008 0.000 1.246 103 W CB 0.532 29.990 29.460 -0.004 0.000 1.184 103 W HN -0.253 nan 8.180 nan 0.000 0.563 104 R N 6.124 125.874 120.500 -1.250 0.000 2.628 104 R HA 0.192 4.533 4.340 0.001 0.000 0.288 104 R C -1.629 173.804 176.300 -1.444 0.000 0.980 104 R CA -1.652 53.847 56.100 -1.002 0.000 0.891 104 R CB 2.147 32.132 30.300 -0.526 0.000 1.188 104 R HN 0.197 nan 8.270 nan 0.000 0.450 105 P HA -0.185 nan 4.420 nan 0.000 0.218 105 P C 0.784 177.841 177.300 -0.405 0.000 1.146 105 P CA 1.178 64.001 63.100 -0.462 0.000 0.813 105 P CB 0.255 31.845 31.700 -0.184 0.000 0.778 106 A N -0.977 121.613 122.820 -0.384 0.000 2.119 106 A HA -0.006 4.315 4.320 0.001 0.000 0.216 106 A C 1.195 178.646 177.584 -0.222 0.000 1.152 106 A CA 0.098 51.992 52.037 -0.240 0.000 0.708 106 A CB -1.175 17.718 19.000 -0.179 0.000 0.805 106 A HN 0.136 nan 8.150 nan 0.000 0.460 107 I N 2.097 122.440 120.570 -0.378 0.000 2.683 107 I HA 0.022 4.192 4.170 0.001 0.000 0.286 107 I C 1.208 177.326 176.117 0.001 0.000 1.175 107 I CA 0.163 61.333 61.300 -0.218 0.000 1.429 107 I CB 0.779 38.592 38.000 -0.311 0.000 1.371 107 I HN 0.363 nan 8.210 nan 0.000 0.569 108 T N 3.160 117.743 114.554 0.047 0.000 2.912 108 T HA 0.423 4.773 4.350 0.001 0.000 0.280 108 T C 1.283 176.050 174.700 0.113 0.000 0.989 108 T CA -0.729 61.433 62.100 0.103 0.000 0.995 108 T CB 1.339 70.256 68.868 0.082 0.000 1.077 108 T HN 0.429 nan 8.240 nan 0.000 0.531 109 I N 0.502 121.113 120.570 0.068 0.000 2.286 109 I HA -0.128 4.043 4.170 0.001 0.000 0.248 109 I C 2.816 178.944 176.117 0.018 0.000 1.115 109 I CA 1.500 62.773 61.300 -0.045 0.000 1.392 109 I CB -0.368 37.453 38.000 -0.298 0.000 1.065 109 I HN 0.824 nan 8.210 nan 0.000 0.418 110 K N 1.059 121.554 120.400 0.158 0.000 2.032 110 K HA -0.253 4.068 4.320 0.001 0.000 0.209 110 K C 2.103 178.748 176.600 0.075 0.000 1.048 110 K CA 1.662 58.084 56.287 0.225 0.000 0.927 110 K CB -0.068 32.575 32.500 0.237 0.000 0.712 110 K HN 0.362 nan 8.250 nan 0.000 0.441 111 Q N 0.415 120.251 119.800 0.061 0.000 2.084 111 Q HA -0.138 4.203 4.340 0.001 0.000 0.202 111 Q C 2.219 178.247 176.000 0.047 0.000 0.978 111 Q CA 1.758 57.585 55.803 0.039 0.000 0.844 111 Q CB -0.133 28.624 28.738 0.032 0.000 0.898 111 Q HN 0.395 nan 8.270 nan 0.000 0.426 112 I N 0.589 121.194 120.570 0.059 0.000 2.127 112 I HA -0.323 3.848 4.170 0.001 0.000 0.241 112 I C 2.179 178.313 176.117 0.029 0.000 1.075 112 I CA 1.226 62.553 61.300 0.044 0.000 1.334 112 I CB -0.328 37.685 38.000 0.022 0.000 1.040 112 I HN 0.223 nan 8.210 nan 0.000 0.405 113 L N 0.120 121.369 121.223 0.044 0.000 2.046 113 L HA -0.227 4.114 4.340 0.001 0.000 0.208 113 L C 2.542 179.543 176.870 0.218 0.000 1.077 113 L CA 1.354 56.282 54.840 0.147 0.000 0.747 113 L CB -0.592 41.610 42.059 0.239 0.000 0.896 113 L HN 0.277 nan 8.230 nan 0.000 0.432 114 L N -0.469 120.805 121.223 0.086 0.000 2.093 114 L HA -0.101 4.240 4.340 0.001 0.000 0.208 114 L C 2.699 179.630 176.870 0.101 0.000 1.085 114 L CA 1.251 56.146 54.840 0.091 0.000 0.755 114 L CB -1.101 40.953 42.059 -0.007 0.000 0.904 114 L HN 0.286 nan 8.230 nan 0.000 0.435 115 G N 0.370 109.208 108.800 0.063 0.000 2.421 115 G HA2 -0.200 3.761 3.960 0.001 0.000 0.216 115 G HA3 -0.200 3.761 3.960 0.001 0.000 0.216 115 G C 1.601 176.514 174.900 0.022 0.000 1.171 115 G CA 0.684 45.807 45.100 0.039 0.000 0.775 115 G HN 0.261 nan 8.290 nan 0.000 0.543 116 I N 0.289 120.871 120.570 0.021 0.000 2.142 116 I HA -0.241 3.929 4.170 0.001 0.000 0.240 116 I C 2.867 178.973 176.117 -0.018 0.000 1.078 116 I CA 1.647 62.935 61.300 -0.019 0.000 1.343 116 I CB -0.423 37.550 38.000 -0.045 0.000 1.046 116 I HN 0.284 nan 8.210 nan 0.000 0.405 117 Q N 1.280 121.129 119.800 0.082 0.000 2.077 117 Q HA -0.324 4.017 4.340 0.001 0.000 0.206 117 Q C 2.165 178.158 176.000 -0.012 0.000 0.989 117 Q CA 2.442 58.284 55.803 0.065 0.000 0.853 117 Q CB -0.232 28.665 28.738 0.265 0.000 0.907 117 Q HN 0.532 nan 8.270 nan 0.000 0.418 118 E N -0.026 120.197 120.200 0.037 0.000 2.085 118 E HA -0.240 4.111 4.350 0.001 0.000 0.194 118 E C 2.105 178.691 176.600 -0.024 0.000 0.994 118 E CA 1.256 57.670 56.400 0.023 0.000 0.801 118 E CB -0.248 29.479 29.700 0.044 0.000 0.743 118 E HN 0.429 nan 8.360 nan 0.000 0.453 119 L N 1.042 122.229 121.223 -0.060 0.000 2.127 119 L HA -0.160 4.181 4.340 0.001 0.000 0.211 119 L C 2.153 178.949 176.870 -0.123 0.000 1.089 119 L CA 1.353 56.144 54.840 -0.082 0.000 0.757 119 L CB -0.299 41.684 42.059 -0.125 0.000 0.899 119 L HN 0.232 nan 8.230 nan 0.000 0.434 120 L N -0.337 120.681 121.223 -0.341 0.000 1.990 120 L HA -0.293 4.048 4.340 0.001 0.000 0.213 120 L C 2.189 178.880 176.870 -0.299 0.000 1.072 120 L CA 2.118 56.531 54.840 -0.713 0.000 0.755 120 L CB -0.741 40.498 42.059 -1.367 0.000 0.889 120 L HN 0.473 nan 8.230 nan 0.000 0.432 121 N N -0.445 118.192 118.700 -0.106 0.000 2.270 121 N HA 0.005 4.746 4.740 0.001 0.000 0.198 121 N C -0.307 175.326 175.510 0.205 0.000 1.117 121 N CA 0.096 53.276 53.050 0.217 0.000 0.845 121 N CB 0.538 39.190 38.487 0.274 0.000 0.980 121 N HN 0.394 nan 8.380 nan 0.000 0.486 122 E N 1.415 121.694 120.200 0.132 0.000 3.374 122 E HA 0.253 4.604 4.350 0.001 0.000 0.223 122 E C -2.565 174.068 176.600 0.055 0.000 1.210 122 E CA -1.639 54.820 56.400 0.098 0.000 0.987 122 E CB 1.317 31.061 29.700 0.074 0.000 1.322 122 E HN 0.218 nan 8.360 nan 0.000 0.404 123 P HA -0.041 nan 4.420 nan 0.000 0.268 123 P C -0.368 176.862 177.300 -0.118 0.000 1.208 123 P CA -0.208 62.809 63.100 -0.138 0.000 0.777 123 P CB 0.567 31.898 31.700 -0.617 0.000 0.875 124 N N 1.923 120.577 118.700 -0.078 0.000 2.678 124 N HA 0.110 4.850 4.740 0.001 0.000 0.231 124 N C 0.663 176.143 175.510 -0.050 0.000 1.038 124 N CA -0.240 52.781 53.050 -0.047 0.000 0.932 124 N CB -0.590 37.882 38.487 -0.025 0.000 1.176 124 N HN 0.289 nan 8.380 nan 0.000 0.511 125 I N 1.752 122.311 120.570 -0.019 0.000 2.657 125 I HA -0.204 3.966 4.170 0.001 0.000 0.261 125 I C 1.550 177.739 176.117 0.119 0.000 1.212 125 I CA 1.088 62.454 61.300 0.109 0.000 1.453 125 I CB 0.293 38.375 38.000 0.137 0.000 1.092 125 I HN 0.575 nan 8.210 nan 0.000 0.452 126 Q N -0.235 119.583 119.800 0.030 0.000 2.389 126 Q HA -0.016 4.324 4.340 0.001 0.000 0.204 126 Q C -0.204 175.758 176.000 -0.063 0.000 0.944 126 Q CA 0.751 56.553 55.803 -0.002 0.000 0.908 126 Q CB 0.202 28.941 28.738 0.002 0.000 1.002 126 Q HN 0.468 nan 8.270 nan 0.000 0.493 127 D N 0.977 121.324 120.400 -0.089 0.000 2.613 127 D HA 0.212 4.853 4.640 0.001 0.000 0.312 127 D C -2.540 173.641 176.300 -0.198 0.000 1.202 127 D CA -1.566 52.359 54.000 -0.126 0.000 0.825 127 D CB 1.156 41.908 40.800 -0.081 0.000 1.113 127 D HN 0.006 nan 8.370 nan 0.000 0.502 128 P HA 0.182 nan 4.420 nan 0.000 0.271 128 P C 0.263 177.360 177.300 -0.339 0.000 1.220 128 P CA -0.171 62.692 63.100 -0.396 0.000 0.768 128 P CB 1.688 32.901 31.700 -0.811 0.000 0.848 129 A N 3.342 125.930 122.820 -0.386 0.000 2.229 129 A HA 0.100 4.421 4.320 0.001 0.000 0.211 129 A C 0.757 178.155 177.584 -0.311 0.000 1.193 129 A CA 0.551 52.194 52.037 -0.656 0.000 0.879 129 A CB -0.134 18.152 19.000 -1.190 0.000 0.911 129 A HN 0.677 nan 8.150 nan 0.000 0.492 130 Q N -2.441 117.256 119.800 -0.171 0.000 2.315 130 Q HA 0.756 5.097 4.340 0.001 0.000 0.273 130 Q C 0.216 176.217 176.000 0.001 0.000 1.053 130 Q CA -0.268 55.509 55.803 -0.043 0.000 0.817 130 Q CB 1.810 30.541 28.738 -0.011 0.000 1.326 130 Q HN 0.073 nan 8.270 nan 0.000 0.423 131 A N 2.338 125.184 122.820 0.044 0.000 1.858 131 A HA -0.239 4.082 4.320 0.001 0.000 0.216 131 A C 1.853 179.516 177.584 0.131 0.000 1.190 131 A CA 1.858 53.949 52.037 0.090 0.000 0.617 131 A CB -0.737 18.311 19.000 0.079 0.000 0.827 131 A HN 1.012 nan 8.150 nan 0.000 0.443 132 E N -0.168 120.105 120.200 0.121 0.000 2.013 132 E HA -0.212 4.138 4.350 0.001 0.000 0.202 132 E C 2.183 178.885 176.600 0.169 0.000 1.018 132 E CA 1.490 57.990 56.400 0.168 0.000 0.834 132 E CB -0.343 29.488 29.700 0.219 0.000 0.770 132 E HN 0.485 nan 8.360 nan 0.000 0.459 133 A N -0.069 122.748 122.820 -0.006 0.000 1.940 133 A HA -0.212 4.109 4.320 0.001 0.000 0.219 133 A C 2.089 179.616 177.584 -0.095 0.000 1.176 133 A CA 1.654 53.490 52.037 -0.336 0.000 0.631 133 A CB -0.960 17.445 19.000 -0.991 0.000 0.814 133 A HN 0.647 nan 8.150 nan 0.000 0.446 134 Y N 1.163 121.375 120.300 -0.146 0.000 2.200 134 Y HA -0.169 4.382 4.550 0.001 0.000 0.290 134 Y C 2.612 178.511 175.900 -0.002 0.000 1.137 134 Y CA 2.257 60.289 58.100 -0.113 0.000 1.163 134 Y CB -0.606 37.788 38.460 -0.110 0.000 0.988 134 Y HN 0.308 nan 8.280 nan 0.000 0.518 135 T N 1.305 115.883 114.554 0.041 0.000 2.674 135 T HA -0.197 4.154 4.350 0.001 0.000 0.265 135 T C 1.986 176.669 174.700 -0.029 0.000 1.039 135 T CA 2.169 64.261 62.100 -0.012 0.000 1.150 135 T CB -0.524 68.397 68.868 0.088 0.000 0.864 135 T HN 0.348 nan 8.240 nan 0.000 0.427 136 I N -0.018 120.604 120.570 0.087 0.000 2.208 136 I HA -0.218 3.953 4.170 0.001 0.000 0.245 136 I C 2.285 178.443 176.117 0.068 0.000 1.097 136 I CA 1.576 62.964 61.300 0.147 0.000 1.363 136 I CB -0.442 37.773 38.000 0.359 0.000 1.051 136 I HN 0.232 nan 8.210 nan 0.000 0.413 137 Y N 0.938 121.123 120.300 -0.191 0.000 2.165 137 Y HA -0.327 4.223 4.550 0.001 0.000 0.286 137 Y C 2.690 178.368 175.900 -0.369 0.000 1.155 137 Y CA 1.782 59.585 58.100 -0.495 0.000 1.164 137 Y CB -0.354 37.623 38.460 -0.805 0.000 0.978 137 Y HN 0.188 nan 8.280 nan 0.000 0.513 138 C N -0.082 119.041 119.300 -0.295 0.000 2.486 138 C HA -0.107 4.354 4.460 0.001 0.000 0.279 138 C C 2.565 177.423 174.990 -0.221 0.000 1.302 138 C CA 0.879 59.709 59.018 -0.314 0.000 1.720 138 C CB -0.740 26.769 27.740 -0.385 0.000 2.030 138 C HN 0.585 nan 8.230 nan 0.000 0.490 139 Q N -0.003 119.706 119.800 -0.153 0.000 2.163 139 Q HA 0.074 4.415 4.340 0.001 0.000 0.198 139 Q C 0.574 176.528 176.000 -0.076 0.000 0.954 139 Q CA 1.042 56.791 55.803 -0.090 0.000 0.851 139 Q CB -0.225 28.487 28.738 -0.044 0.000 0.928 139 Q HN 0.574 nan 8.270 nan 0.000 0.459 140 N N 0.142 118.801 118.700 -0.068 0.000 2.722 140 N HA 0.118 4.859 4.740 0.001 0.000 0.242 140 N C 0.171 175.667 175.510 -0.022 0.000 1.398 140 N CA -0.014 53.014 53.050 -0.038 0.000 0.755 140 N CB 0.677 39.165 38.487 0.002 0.000 1.268 140 N HN -0.170 nan 8.380 nan 0.000 0.522 141 R N 0.632 121.073 120.500 -0.099 0.000 2.113 141 R HA -0.074 4.267 4.340 0.001 0.000 0.244 141 R C 1.544 177.875 176.300 0.052 0.000 1.142 141 R CA 1.883 57.934 56.100 -0.081 0.000 0.953 141 R CB -0.698 29.493 30.300 -0.182 0.000 0.860 141 R HN 0.355 nan 8.270 nan 0.000 0.438 142 V N 1.035 120.955 119.914 0.010 0.000 2.231 142 V HA -0.302 3.819 4.120 0.001 0.000 0.250 142 V C 2.265 178.372 176.094 0.021 0.000 1.058 142 V CA 2.282 64.590 62.300 0.012 0.000 1.022 142 V CB -0.502 31.316 31.823 -0.008 0.000 0.640 142 V HN 0.396 nan 8.190 nan 0.000 0.445 143 E N -1.052 119.165 120.200 0.028 0.000 2.160 143 E HA -0.237 4.114 4.350 0.001 0.000 0.195 143 E C 1.944 178.569 176.600 0.042 0.000 0.991 143 E CA 1.577 57.986 56.400 0.015 0.000 0.810 143 E CB -0.436 29.276 29.700 0.020 0.000 0.742 143 E HN 0.791 nan 8.360 nan 0.000 0.466 144 Y N 2.498 122.810 120.300 0.019 0.000 2.070 144 Y HA -0.231 4.321 4.550 0.002 0.000 0.280 144 Y C 2.097 178.030 175.900 0.055 0.000 1.148 144 Y CA 2.093 60.263 58.100 0.117 0.000 1.125 144 Y CB -0.147 38.401 38.460 0.148 0.000 0.975 144 Y HN -0.001 nan 8.280 nan 0.000 0.492 145 E N 0.334 120.519 120.200 -0.026 0.000 2.160 145 E HA -0.239 4.111 4.350 0.001 0.000 0.195 145 E C 2.140 178.607 176.600 -0.220 0.000 0.991 145 E CA 1.405 57.714 56.400 -0.151 0.000 0.810 145 E CB -0.276 29.416 29.700 -0.014 0.000 0.742 145 E HN 0.560 nan 8.360 nan 0.000 0.466 146 K N 0.521 120.823 120.400 -0.164 0.000 2.026 146 K HA -0.098 4.222 4.320 0.001 0.000 0.208 146 K C 2.302 178.742 176.600 -0.266 0.000 1.048 146 K CA 0.685 56.868 56.287 -0.174 0.000 0.929 146 K CB -0.008 32.417 32.500 -0.125 0.000 0.713 146 K HN -0.067 nan 8.250 nan 0.000 0.439 147 R N 0.721 121.005 120.500 -0.359 0.000 2.073 147 R HA -0.101 4.240 4.340 0.001 0.000 0.234 147 R C 2.298 178.277 176.300 -0.535 0.000 1.134 147 R CA 0.957 56.732 56.100 -0.541 0.000 0.952 147 R CB -0.886 28.837 30.300 -0.961 0.000 0.850 147 R HN 0.067 nan 8.270 nan 0.000 0.433 148 V N 1.480 121.044 119.914 -0.584 0.000 2.287 148 V HA -0.282 3.839 4.120 0.001 0.000 0.248 148 V C 2.607 178.392 176.094 -0.516 0.000 1.053 148 V CA 1.815 63.688 62.300 -0.712 0.000 1.027 148 V CB -0.448 30.779 31.823 -0.993 0.000 0.646 148 V HN 0.345 nan 8.190 nan 0.000 0.447 149 R N 0.100 120.380 120.500 -0.368 0.000 2.083 149 R HA -0.184 4.157 4.340 0.001 0.000 0.237 149 R C 2.423 178.617 176.300 -0.177 0.000 1.137 149 R CA 1.673 57.639 56.100 -0.222 0.000 0.951 149 R CB -0.808 29.395 30.300 -0.163 0.000 0.851 149 R HN 0.544 nan 8.270 nan 0.000 0.434 150 A N 1.055 123.753 122.820 -0.204 0.000 1.972 150 A HA -0.243 4.077 4.320 0.001 0.000 0.219 150 A C 2.132 179.613 177.584 -0.172 0.000 1.169 150 A CA 1.474 53.404 52.037 -0.178 0.000 0.635 150 A CB -0.449 18.433 19.000 -0.197 0.000 0.810 150 A HN 0.427 nan 8.150 nan 0.000 0.446 151 Q N -0.582 119.114 119.800 -0.173 0.000 2.049 151 Q HA -0.060 4.281 4.340 0.001 0.000 0.198 151 Q C 2.194 178.275 176.000 0.135 0.000 0.971 151 Q CA 1.430 57.203 55.803 -0.051 0.000 0.833 151 Q CB -0.360 28.358 28.738 -0.032 0.000 0.896 151 Q HN 0.570 nan 8.270 nan 0.000 0.434 152 A N 1.245 124.150 122.820 0.140 0.000 1.978 152 A HA -0.239 4.082 4.320 0.001 0.000 0.220 152 A C 1.993 179.619 177.584 0.070 0.000 1.170 152 A CA 1.818 54.022 52.037 0.279 0.000 0.636 152 A CB -0.554 18.581 19.000 0.225 0.000 0.810 152 A HN 0.443 nan 8.150 nan 0.000 0.448 153 K N -0.051 120.333 120.400 -0.027 0.000 2.103 153 K HA -0.099 4.222 4.320 0.001 0.000 0.204 153 K C 2.077 178.592 176.600 -0.142 0.000 1.052 153 K CA 1.542 57.784 56.287 -0.076 0.000 0.945 153 K CB -0.185 32.264 32.500 -0.086 0.000 0.722 153 K HN 0.393 nan 8.250 nan 0.000 0.443 154 K N -0.390 119.859 120.400 -0.252 0.000 2.211 154 K HA -0.084 4.237 4.320 0.001 0.000 0.203 154 K C 0.173 176.427 176.600 -0.576 0.000 1.050 154 K CA 0.931 56.939 56.287 -0.466 0.000 0.945 154 K CB 0.102 32.186 32.500 -0.694 0.000 0.732 154 K HN 0.109 nan 8.250 nan 0.000 0.451 155 F N 0.804 120.734 119.950 -0.034 0.000 2.837 155 F HA 0.352 4.879 4.527 0.001 0.000 0.298 155 F C 0.119 175.796 175.800 -0.205 0.000 1.161 155 F CA -0.855 57.076 58.000 -0.115 0.000 1.353 155 F CB 0.289 39.200 39.000 -0.148 0.000 0.951 155 F HN -0.096 nan 8.300 nan 0.000 0.508 156 A N 2.011 124.814 122.820 -0.029 0.000 2.354 156 A HA 0.521 4.842 4.320 0.001 0.000 0.281 156 A C -2.123 175.446 177.584 -0.025 0.000 1.174 156 A CA -1.330 50.680 52.037 -0.045 0.000 0.828 156 A CB -0.399 18.578 19.000 -0.038 0.000 1.099 156 A HN 0.018 nan 8.150 nan 0.000 0.516 157 P HA 0.180 nan 4.420 nan 0.000 0.270 157 P C 0.365 177.661 177.300 -0.005 0.000 1.242 157 P CA 0.081 63.172 63.100 -0.015 0.000 0.768 157 P CB 0.151 31.835 31.700 -0.026 0.000 0.820 158 S N 0.000 115.700 115.700 0.000 0.000 2.498 158 S HA 0.000 4.471 4.470 0.001 0.000 0.327 158 S CA 0.000 58.201 58.200 0.002 0.000 1.107 158 S CB 0.000 63.204 63.200 0.006 0.000 0.593 158 S HN 0.000 nan 8.310 nan 0.000 0.517