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 2q4y_1_A DATA FIRST_RESID 5 DATA SEQUENCE PPKIVWNEGK RRFETEDHEA FIEYKMRNNG KVMDLVHTYV PSFKRGLGLA DATA SEQUENCE SHLCVAAFEH ASSHSISIIP SCSYVSDTFL PRNPSWKPLI H 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.195 177.300 -0.176 0.000 1.155 5 P CA 0.000 63.057 63.100 -0.071 0.000 0.800 5 P CB 0.000 31.669 31.700 -0.051 0.000 0.726 6 P HA 0.544 nan 4.420 nan 0.000 0.318 6 P C -0.746 176.514 177.300 -0.066 0.000 1.387 6 P CA -0.037 63.004 63.100 -0.098 0.000 0.865 6 P CB 0.605 32.263 31.700 -0.071 0.000 2.164 7 K N -0.327 120.054 120.400 -0.031 0.000 2.581 7 K HA 0.571 4.914 4.320 0.038 0.000 0.249 7 K C -1.481 175.141 176.600 0.037 0.000 0.966 7 K CA -0.291 56.000 56.287 0.007 0.000 0.811 7 K CB 0.903 33.414 32.500 0.019 0.000 1.223 7 K HN 0.204 nan 8.250 nan 0.000 0.438 8 I N 4.135 124.743 120.570 0.063 0.000 2.569 8 I HA 0.463 4.656 4.170 0.038 0.000 0.296 8 I C -0.340 175.878 176.117 0.169 0.000 1.028 8 I CA -1.128 60.240 61.300 0.113 0.000 1.082 8 I CB 1.998 40.066 38.000 0.113 0.000 1.264 8 I HN 0.296 nan 8.210 nan 0.000 0.429 9 V N 0.817 120.853 119.914 0.203 0.000 3.074 9 V HA 0.561 4.704 4.120 0.038 0.000 0.314 9 V C -1.480 174.813 176.094 0.332 0.000 1.117 9 V CA -0.774 61.668 62.300 0.238 0.000 1.014 9 V CB 2.209 34.111 31.823 0.131 0.000 1.057 9 V HN 0.776 nan 8.190 nan 0.000 0.438 10 W N 3.315 124.634 121.300 0.032 0.000 2.316 10 W HA 0.527 5.220 4.660 0.055 0.000 0.308 10 W C -0.062 176.336 176.519 -0.201 0.000 1.106 10 W CA -1.147 56.060 57.345 -0.231 0.000 1.262 10 W CB 0.882 30.195 29.460 -0.244 0.000 1.233 10 W HN 0.803 nan 8.180 nan 0.000 0.447 11 N N 4.782 123.509 118.700 0.044 0.000 2.949 11 N HA 0.037 4.800 4.740 0.038 0.000 0.243 11 N C 0.878 176.165 175.510 -0.370 0.000 1.113 11 N CA 0.155 53.111 53.050 -0.156 0.000 0.980 11 N CB 0.257 38.715 38.487 -0.047 0.000 1.256 11 N HN 0.588 nan 8.380 nan 0.000 0.508 12 E N 1.071 120.779 120.200 -0.819 0.000 2.118 12 E HA -0.113 4.260 4.350 0.038 0.000 0.195 12 E C 1.365 177.728 176.600 -0.395 0.000 0.992 12 E CA 1.104 56.967 56.400 -0.895 0.000 0.804 12 E CB 0.147 29.159 29.700 -1.148 0.000 0.741 12 E HN 0.638 nan 8.360 nan 0.000 0.458 13 G N 0.335 108.943 108.800 -0.319 0.000 2.813 13 G HA2 -0.135 3.848 3.960 0.038 0.000 0.209 13 G HA3 -0.135 3.848 3.960 0.038 0.000 0.209 13 G C 1.243 176.031 174.900 -0.187 0.000 1.150 13 G CA 0.050 45.026 45.100 -0.207 0.000 0.785 13 G HN 0.065 nan 8.290 nan 0.000 0.535 14 K N -0.332 119.940 120.400 -0.214 0.000 2.355 14 K HA 0.200 4.543 4.320 0.038 0.000 0.198 14 K C 0.326 176.754 176.600 -0.287 0.000 1.039 14 K CA -0.469 55.689 56.287 -0.216 0.000 1.075 14 K CB 0.710 33.085 32.500 -0.209 0.000 0.870 14 K HN 0.064 nan 8.250 nan 0.000 0.540 15 R N 1.378 121.688 120.500 -0.316 0.000 3.184 15 R HA -0.159 4.204 4.340 0.038 0.000 0.257 15 R C -0.904 174.841 176.300 -0.925 0.000 0.999 15 R CA 0.549 56.227 56.100 -0.702 0.000 0.670 15 R CB -1.625 28.269 30.300 -0.676 0.000 1.197 15 R HN 0.428 nan 8.270 nan 0.000 0.419 16 R N -1.203 119.103 120.500 -0.324 0.000 2.728 16 R HA 0.473 4.836 4.340 0.038 0.000 0.274 16 R C -1.434 174.872 176.300 0.010 0.000 1.032 16 R CA -1.060 55.001 56.100 -0.065 0.000 0.866 16 R CB 0.932 31.236 30.300 0.006 0.000 1.263 16 R HN -0.082 nan 8.270 nan 0.000 0.475 17 F N 0.574 120.658 119.950 0.224 0.000 2.458 17 F HA 0.511 5.061 4.527 0.038 0.000 0.330 17 F C 0.153 176.062 175.800 0.181 0.000 1.082 17 F CA -0.293 57.811 58.000 0.174 0.000 0.995 17 F CB 1.953 40.972 39.000 0.031 0.000 1.170 17 F HN 0.669 nan 8.300 nan 0.000 0.478 18 E N -1.333 119.060 120.200 0.323 0.000 2.430 18 E HA 0.426 4.799 4.350 0.038 0.000 0.279 18 E C -1.503 175.199 176.600 0.171 0.000 1.003 18 E CA -1.330 55.232 56.400 0.269 0.000 0.801 18 E CB 1.410 31.262 29.700 0.253 0.000 1.313 18 E HN 0.467 nan 8.360 nan 0.000 0.459 19 T N -0.894 113.746 114.554 0.143 0.000 2.916 19 T HA 0.071 4.443 4.350 0.038 0.000 0.303 19 T C 0.888 175.597 174.700 0.013 0.000 1.025 19 T CA -0.214 61.935 62.100 0.082 0.000 1.142 19 T CB 0.834 69.751 68.868 0.082 0.000 0.947 19 T HN 0.597 nan 8.240 nan 0.000 0.544 20 E N 1.677 121.866 120.200 -0.018 0.000 2.279 20 E HA -0.266 4.107 4.350 0.038 0.000 0.205 20 E C 1.240 177.693 176.600 -0.245 0.000 1.028 20 E CA 1.834 58.165 56.400 -0.115 0.000 0.830 20 E CB -0.181 29.483 29.700 -0.059 0.000 0.736 20 E HN 0.952 nan 8.360 nan 0.000 0.478 21 D N -1.692 118.648 120.400 -0.100 0.000 2.349 21 D HA -0.104 4.559 4.640 0.038 0.000 0.224 21 D C 0.250 176.612 176.300 0.103 0.000 1.029 21 D CA 0.272 54.268 54.000 -0.007 0.000 0.879 21 D CB -0.091 40.760 40.800 0.084 0.000 0.906 21 D HN 0.222 nan 8.370 nan 0.000 0.528 22 H N -1.187 117.944 119.070 0.101 0.000 3.641 22 H HA -0.185 4.393 4.556 0.036 0.000 0.193 22 H C 0.598 176.040 175.328 0.189 0.000 1.013 22 H CA 1.534 57.644 56.048 0.104 0.000 1.212 22 H CB -1.475 28.311 29.762 0.039 0.000 1.089 22 H HN 0.483 nan 8.280 nan 0.000 0.339 23 E N 0.850 121.234 120.200 0.307 0.000 2.170 23 E HA 0.303 4.676 4.350 0.038 0.000 0.191 23 E C 1.184 178.020 176.600 0.393 0.000 0.981 23 E CA 0.714 57.326 56.400 0.354 0.000 0.830 23 E CB 0.419 30.299 29.700 0.300 0.000 0.775 23 E HN 0.431 nan 8.360 nan 0.000 0.470 24 A N 1.306 124.278 122.820 0.254 0.000 2.317 24 A HA 0.607 4.949 4.320 0.038 0.000 0.327 24 A C -0.698 177.006 177.584 0.199 0.000 1.178 24 A CA -0.595 51.494 52.037 0.086 0.000 0.817 24 A CB 0.212 19.180 19.000 -0.052 0.000 1.189 24 A HN 0.218 nan 8.150 nan 0.000 0.489 25 F N 0.165 120.131 119.950 0.026 0.000 2.719 25 F HA 0.692 5.250 4.527 0.051 0.000 0.309 25 F C -1.365 174.426 175.800 -0.015 0.000 1.138 25 F CA -1.211 56.811 58.000 0.036 0.000 0.943 25 F CB 1.166 40.204 39.000 0.062 0.000 1.304 25 F HN 0.525 nan 8.300 nan 0.000 0.445 26 I N 2.548 123.255 120.570 0.228 0.000 2.406 26 I HA 0.429 4.622 4.170 0.038 0.000 0.290 26 I C -0.968 175.350 176.117 0.335 0.000 0.999 26 I CA -0.418 60.972 61.300 0.149 0.000 1.124 26 I CB 1.578 39.624 38.000 0.076 0.000 1.289 26 I HN 0.894 nan 8.210 nan 0.000 0.441 27 E N 7.134 127.520 120.200 0.310 0.000 2.204 27 E HA 0.438 4.811 4.350 0.038 0.000 0.276 27 E C -1.747 174.936 176.600 0.137 0.000 0.974 27 E CA -0.585 55.925 56.400 0.183 0.000 0.815 27 E CB 1.627 31.477 29.700 0.249 0.000 1.119 27 E HN 0.563 nan 8.360 nan 0.000 0.393 28 Y N -0.122 120.271 120.300 0.155 0.000 2.665 28 Y HA 0.654 5.210 4.550 0.009 0.000 0.336 28 Y C -1.183 174.770 175.900 0.088 0.000 1.085 28 Y CA -1.769 56.400 58.100 0.115 0.000 1.096 28 Y CB 1.423 39.947 38.460 0.107 0.000 1.301 28 Y HN 0.607 nan 8.280 nan 0.000 0.493 29 K N 2.132 122.747 120.400 0.359 0.000 2.545 29 K HA 0.475 4.818 4.320 0.038 0.000 0.252 29 K C -1.312 175.451 176.600 0.271 0.000 0.948 29 K CA -0.679 55.765 56.287 0.261 0.000 0.827 29 K CB 1.020 33.597 32.500 0.128 0.000 1.128 29 K HN 0.694 nan 8.250 nan 0.000 0.429 30 M N 3.025 122.797 119.600 0.286 0.000 2.240 30 M HA 0.357 4.860 4.480 0.038 0.000 0.333 30 M C 0.018 176.380 176.300 0.103 0.000 1.110 30 M CA 0.393 55.786 55.300 0.156 0.000 1.173 30 M CB 0.641 33.333 32.600 0.152 0.000 1.458 30 M HN 0.687 nan 8.290 nan 0.000 0.458 31 R N 0.517 121.061 120.500 0.074 0.000 2.752 31 R HA 0.300 4.662 4.340 0.038 0.000 0.271 31 R C -0.326 176.010 176.300 0.060 0.000 1.026 31 R CA -1.045 55.090 56.100 0.058 0.000 0.901 31 R CB 0.754 31.078 30.300 0.040 0.000 1.243 31 R HN 0.721 nan 8.270 nan 0.000 0.463 32 N N 1.167 119.900 118.700 0.054 0.000 2.740 32 N HA -0.222 4.541 4.740 0.038 0.000 0.248 32 N C -1.447 174.098 175.510 0.058 0.000 1.062 32 N CA 1.189 54.277 53.050 0.063 0.000 0.704 32 N CB -1.484 37.060 38.487 0.096 0.000 0.968 32 N HN 0.879 nan 8.380 nan 0.000 0.547 33 N N -1.142 117.588 118.700 0.051 0.000 2.671 33 N HA -0.190 4.572 4.740 0.038 0.000 0.261 33 N C 0.933 176.475 175.510 0.053 0.000 1.053 33 N CA 0.852 53.931 53.050 0.048 0.000 0.732 33 N CB -1.219 37.292 38.487 0.041 0.000 0.887 33 N HN 0.893 nan 8.380 nan 0.000 0.546 34 G N -0.385 108.451 108.800 0.059 0.000 2.184 34 G HA2 -0.401 3.582 3.960 0.038 0.000 0.264 34 G HA3 -0.401 3.582 3.960 0.038 0.000 0.264 34 G C 0.754 175.689 174.900 0.058 0.000 0.975 34 G CA 0.957 46.096 45.100 0.064 0.000 0.642 34 G HN 0.558 nan 8.290 nan 0.000 0.536 35 K N -0.576 119.858 120.400 0.057 0.000 2.393 35 K HA 0.449 4.792 4.320 0.038 0.000 0.193 35 K C 0.431 177.064 176.600 0.055 0.000 1.026 35 K CA 0.656 56.975 56.287 0.052 0.000 1.064 35 K CB 1.042 33.572 32.500 0.050 0.000 0.833 35 K HN 0.309 nan 8.250 nan 0.000 0.521 36 V N 1.552 121.503 119.914 0.062 0.000 2.789 36 V HA 0.356 4.499 4.120 0.038 0.000 0.311 36 V C -1.091 175.012 176.094 0.014 0.000 1.073 36 V CA -0.896 61.445 62.300 0.068 0.000 0.921 36 V CB 2.055 33.956 31.823 0.129 0.000 1.009 36 V HN 0.135 nan 8.190 nan 0.000 0.426 37 M N 3.667 123.247 119.600 -0.032 0.000 2.134 37 M HA 0.510 5.012 4.480 0.038 0.000 0.310 37 M C -1.400 174.895 176.300 -0.008 0.000 0.966 37 M CA -0.435 54.820 55.300 -0.075 0.000 0.922 37 M CB 1.364 33.828 32.600 -0.228 0.000 1.537 37 M HN 0.731 nan 8.290 nan 0.000 0.424 38 D N 6.151 126.599 120.400 0.079 0.000 2.347 38 D HA 0.272 4.935 4.640 0.038 0.000 0.235 38 D C -0.853 175.542 176.300 0.158 0.000 1.149 38 D CA -0.169 53.887 54.000 0.093 0.000 0.850 38 D CB 0.810 41.669 40.800 0.097 0.000 1.061 38 D HN 0.699 nan 8.370 nan 0.000 0.487 39 L N 5.098 126.393 121.223 0.120 0.000 2.334 39 L HA 0.122 4.485 4.340 0.038 0.000 0.286 39 L C 1.750 178.715 176.870 0.158 0.000 1.108 39 L CA -0.632 54.305 54.840 0.161 0.000 0.875 39 L CB 0.787 42.914 42.059 0.113 0.000 1.246 39 L HN 0.302 nan 8.230 nan 0.000 0.439 40 V N -0.758 119.263 119.914 0.179 0.000 2.599 40 V HA 0.075 4.218 4.120 0.038 0.000 0.245 40 V C 0.457 176.683 176.094 0.221 0.000 1.046 40 V CA 0.669 63.067 62.300 0.163 0.000 1.065 40 V CB -0.517 31.388 31.823 0.135 0.000 0.703 40 V HN 0.849 nan 8.190 nan 0.000 0.464 41 H N -0.802 118.334 119.070 0.109 0.000 3.046 41 H HA 0.670 5.248 4.556 0.037 0.000 0.361 41 H C -1.276 174.080 175.328 0.046 0.000 1.235 41 H CA -0.103 55.998 56.048 0.088 0.000 1.146 41 H CB 1.963 31.797 29.762 0.118 0.000 1.859 41 H HN 0.146 nan 8.280 nan 0.000 0.548 42 T N 3.396 117.788 114.554 -0.270 0.000 2.887 42 T HA 0.367 4.740 4.350 0.038 0.000 0.288 42 T C -1.644 172.475 174.700 -0.969 0.000 1.021 42 T CA -0.508 61.281 62.100 -0.519 0.000 1.000 42 T CB 0.989 69.638 68.868 -0.365 0.000 1.034 42 T HN 0.477 nan 8.240 nan 0.000 0.467 43 Y N 1.898 121.441 120.300 -1.261 0.000 2.331 43 Y HA 0.593 5.162 4.550 0.031 0.000 0.326 43 Y C -1.527 173.938 175.900 -0.725 0.000 1.020 43 Y CA -0.726 56.696 58.100 -1.130 0.000 1.136 43 Y CB 1.119 38.715 38.460 -1.439 0.000 1.157 43 Y HN 0.443 nan 8.280 nan 0.000 0.444 44 V N 8.844 128.072 119.914 -1.144 0.000 2.487 44 V HA 0.509 4.652 4.120 0.038 0.000 0.298 44 V C -2.210 173.234 176.094 -1.083 0.000 1.028 44 V CA -1.887 59.903 62.300 -0.850 0.000 0.860 44 V CB 1.902 33.365 31.823 -0.600 0.000 0.991 44 V HN 0.653 nan 8.190 nan 0.000 0.427 45 P HA 0.189 nan 4.420 nan 0.000 0.276 45 P C 0.896 177.782 177.300 -0.690 0.000 1.244 45 P CA 0.029 62.814 63.100 -0.526 0.000 0.801 45 P CB 1.334 32.996 31.700 -0.062 0.000 1.006 46 S N 2.196 117.675 115.700 -0.370 0.000 2.489 46 S HA -0.269 4.224 4.470 0.038 0.000 0.261 46 S C 1.815 176.178 174.600 -0.395 0.000 1.059 46 S CA 2.491 60.541 58.200 -0.251 0.000 1.372 46 S CB -1.511 61.709 63.200 0.034 0.000 1.253 46 S HN 0.509 nan 8.310 nan 0.000 0.432 47 F N 1.049 120.985 119.950 -0.023 0.000 2.192 47 F HA -0.163 4.392 4.527 0.048 0.000 0.300 47 F C 1.813 177.596 175.800 -0.027 0.000 1.051 47 F CA 1.674 59.664 58.000 -0.017 0.000 1.309 47 F CB -1.108 37.892 39.000 0.000 0.000 1.056 47 F HN 0.218 nan 8.300 nan 0.000 0.505 48 K N 0.001 119.978 120.400 -0.704 0.000 2.404 48 K HA 0.147 4.489 4.320 0.038 0.000 0.194 48 K C 0.468 176.890 176.600 -0.296 0.000 1.023 48 K CA -0.187 55.852 56.287 -0.412 0.000 1.094 48 K CB 0.087 32.291 32.500 -0.493 0.000 0.841 48 K HN 0.186 nan 8.250 nan 0.000 0.523 49 R N -0.020 120.305 120.500 -0.291 0.000 2.543 49 R HA 0.088 4.451 4.340 0.038 0.000 0.277 49 R C 0.891 177.108 176.300 -0.139 0.000 1.074 49 R CA 0.827 56.792 56.100 -0.225 0.000 1.076 49 R CB 0.669 30.841 30.300 -0.213 0.000 0.993 49 R HN 0.367 nan 8.270 nan 0.000 0.459 50 G N 1.928 110.653 108.800 -0.125 0.000 2.176 50 G HA2 -0.266 3.717 3.960 0.038 0.000 0.253 50 G HA3 -0.266 3.717 3.960 0.038 0.000 0.253 50 G C 0.440 175.298 174.900 -0.069 0.000 0.979 50 G CA -0.000 45.054 45.100 -0.077 0.000 0.641 50 G HN 0.537 nan 8.290 nan 0.000 0.530 51 L N 0.446 121.616 121.223 -0.089 0.000 2.783 51 L HA 0.473 4.836 4.340 0.038 0.000 0.236 51 L C 2.053 178.849 176.870 -0.124 0.000 1.225 51 L CA 0.458 55.259 54.840 -0.065 0.000 1.026 51 L CB -0.262 41.779 42.059 -0.030 0.000 1.314 51 L HN 0.857 nan 8.230 nan 0.000 0.489 52 G N 0.264 108.954 108.800 -0.183 0.000 2.212 52 G HA2 -0.372 3.611 3.960 0.038 0.000 0.266 52 G HA3 -0.372 3.611 3.960 0.038 0.000 0.266 52 G C 0.850 175.344 174.900 -0.677 0.000 0.978 52 G CA 0.579 45.470 45.100 -0.348 0.000 0.632 52 G HN 0.317 nan 8.290 nan 0.000 0.537 53 L N 1.155 122.126 121.223 -0.420 0.000 2.043 53 L HA 0.144 4.507 4.340 0.038 0.000 0.212 53 L C 3.125 179.811 176.870 -0.308 0.000 1.075 53 L CA 3.278 57.946 54.840 -0.286 0.000 0.752 53 L CB -0.918 41.063 42.059 -0.131 0.000 0.891 53 L HN 0.744 nan 8.230 nan 0.000 0.432 54 A N -2.282 120.313 122.820 -0.375 0.000 1.940 54 A HA -0.237 4.106 4.320 0.038 0.000 0.219 54 A C 2.547 179.982 177.584 -0.249 0.000 1.176 54 A CA 1.994 53.725 52.037 -0.510 0.000 0.631 54 A CB -0.928 17.425 19.000 -1.079 0.000 0.814 54 A HN 0.490 nan 8.150 nan 0.000 0.446 55 S N -1.166 114.523 115.700 -0.018 0.000 2.371 55 S HA -0.162 4.331 4.470 0.038 0.000 0.224 55 S C 1.785 176.441 174.600 0.094 0.000 1.029 55 S CA 1.399 59.749 58.200 0.251 0.000 0.978 55 S CB -0.539 62.809 63.200 0.246 0.000 0.833 55 S HN 0.796 nan 8.310 nan 0.000 0.466 56 H N 0.687 119.776 119.070 0.032 0.000 2.352 56 H HA -0.047 4.531 4.556 0.038 0.000 0.299 56 H C 2.136 177.415 175.328 -0.081 0.000 1.097 56 H CA 1.649 57.694 56.048 -0.006 0.000 1.311 56 H CB -0.167 29.589 29.762 -0.010 0.000 1.377 56 H HN 0.283 nan 8.280 nan 0.000 0.504 57 L N -0.278 120.927 121.223 -0.030 0.000 2.046 57 L HA -0.225 4.138 4.340 0.038 0.000 0.208 57 L C 2.613 179.351 176.870 -0.219 0.000 1.077 57 L CA 0.784 55.568 54.840 -0.093 0.000 0.747 57 L CB -0.341 41.640 42.059 -0.130 0.000 0.896 57 L HN 0.466 nan 8.230 nan 0.000 0.432 58 C N -0.963 118.121 119.300 -0.361 0.000 2.432 58 C HA -0.135 4.348 4.460 0.038 0.000 0.277 58 C C 2.791 177.441 174.990 -0.566 0.000 1.249 58 C CA 0.518 59.119 59.018 -0.695 0.000 1.725 58 C CB -0.473 26.235 27.740 -1.720 0.000 2.028 58 C HN 0.344 nan 8.230 nan 0.000 0.477 59 V N 1.153 120.890 119.914 -0.294 0.000 2.688 59 V HA -0.206 3.937 4.120 0.038 0.000 0.256 59 V C 2.492 178.504 176.094 -0.136 0.000 1.084 59 V CA 2.047 64.314 62.300 -0.055 0.000 1.103 59 V CB -1.027 30.897 31.823 0.168 0.000 0.688 59 V HN 0.639 nan 8.190 nan 0.000 0.480 60 A N -0.410 122.270 122.820 -0.234 0.000 1.935 60 A HA 0.149 4.492 4.320 0.038 0.000 0.214 60 A C 2.362 179.453 177.584 -0.821 0.000 1.178 60 A CA 1.431 53.237 52.037 -0.385 0.000 0.640 60 A CB -0.426 18.393 19.000 -0.302 0.000 0.825 60 A HN 0.517 nan 8.150 nan 0.000 0.447 61 A N -1.027 121.291 122.820 -0.836 0.000 1.930 61 A HA 0.155 4.498 4.320 0.038 0.000 0.215 61 A C 1.858 179.086 177.584 -0.593 0.000 1.176 61 A CA 1.137 52.558 52.037 -1.026 0.000 0.632 61 A CB -0.654 18.041 19.000 -0.509 0.000 0.819 61 A HN 0.388 nan 8.150 nan 0.000 0.445 62 F N 0.680 120.215 119.950 -0.691 0.000 2.102 62 F HA -0.131 4.339 4.527 -0.094 0.000 0.298 62 F C 2.524 177.959 175.800 -0.609 0.000 1.105 62 F CA 1.608 59.081 58.000 -0.879 0.000 1.239 62 F CB -0.373 37.618 39.000 -1.682 0.000 0.991 62 F HN 0.173 nan 8.300 nan 0.000 0.474 63 E N -0.615 119.481 120.200 -0.174 0.000 2.077 63 E HA -0.265 4.107 4.350 0.038 0.000 0.193 63 E C 2.089 178.680 176.600 -0.015 0.000 0.989 63 E CA 1.671 58.136 56.400 0.108 0.000 0.800 63 E CB -0.817 28.957 29.700 0.124 0.000 0.746 63 E HN 0.596 nan 8.360 nan 0.000 0.452 64 H N 0.680 119.633 119.070 -0.195 0.000 2.293 64 H HA -0.035 4.540 4.556 0.033 0.000 0.300 64 H C 1.913 177.150 175.328 -0.151 0.000 1.082 64 H CA 2.388 58.321 56.048 -0.191 0.000 1.308 64 H CB -0.164 29.351 29.762 -0.412 0.000 1.375 64 H HN 0.110 nan 8.280 nan 0.000 0.495 65 A N -0.072 122.470 122.820 -0.464 0.000 1.877 65 A HA -0.212 4.131 4.320 0.038 0.000 0.216 65 A C 2.704 180.175 177.584 -0.188 0.000 1.186 65 A CA 2.046 53.888 52.037 -0.325 0.000 0.620 65 A CB -1.461 17.353 19.000 -0.309 0.000 0.822 65 A HN 0.573 nan 8.150 nan 0.000 0.443 66 S N 0.405 116.050 115.700 -0.092 0.000 2.365 66 S HA -0.188 4.305 4.470 0.038 0.000 0.225 66 S C 2.141 176.762 174.600 0.034 0.000 1.039 66 S CA 2.302 60.549 58.200 0.079 0.000 1.033 66 S CB -0.596 62.814 63.200 0.350 0.000 0.887 66 S HN 0.921 nan 8.310 nan 0.000 0.447 67 S N -1.010 114.693 115.700 0.005 0.000 2.603 67 S HA 0.013 4.506 4.470 0.038 0.000 0.229 67 S C 0.864 175.413 174.600 -0.085 0.000 0.972 67 S CA 0.768 58.964 58.200 -0.007 0.000 0.935 67 S CB -0.515 62.690 63.200 0.009 0.000 0.769 67 S HN 0.745 nan 8.310 nan 0.000 0.536 68 H N 0.113 119.079 119.070 -0.173 0.000 2.923 68 H HA 0.464 5.045 4.556 0.041 0.000 0.268 68 H C 0.327 175.611 175.328 -0.073 0.000 1.148 68 H CA -0.218 55.758 56.048 -0.120 0.000 1.146 68 H CB 0.569 30.232 29.762 -0.166 0.000 1.607 68 H HN 0.275 nan 8.280 nan 0.000 0.566 69 S N 0.619 116.335 115.700 0.027 0.000 3.749 69 S HA -0.169 4.324 4.470 0.038 0.000 0.348 69 S C -0.043 174.562 174.600 0.008 0.000 1.045 69 S CA 0.333 58.539 58.200 0.011 0.000 1.051 69 S CB -1.560 61.643 63.200 0.006 0.000 0.898 69 S HN 0.376 nan 8.310 nan 0.000 0.472 70 I N 2.132 122.695 120.570 -0.011 0.000 2.406 70 I HA 0.335 4.528 4.170 0.038 0.000 0.290 70 I C 0.718 176.799 176.117 -0.059 0.000 0.999 70 I CA -0.320 60.964 61.300 -0.026 0.000 1.124 70 I CB 1.829 39.808 38.000 -0.035 0.000 1.289 70 I HN 0.397 nan 8.210 nan 0.000 0.441 71 S N 6.818 122.493 115.700 -0.041 0.000 2.632 71 S HA 0.621 5.113 4.470 0.038 0.000 0.267 71 S C -0.414 174.150 174.600 -0.060 0.000 1.276 71 S CA -0.605 57.571 58.200 -0.039 0.000 0.998 71 S CB 1.376 64.557 63.200 -0.032 0.000 0.953 71 S HN 0.446 nan 8.310 nan 0.000 0.547 72 I N 0.967 121.484 120.570 -0.089 0.000 2.441 72 I HA 0.405 4.598 4.170 0.038 0.000 0.295 72 I C -0.493 175.617 176.117 -0.012 0.000 0.994 72 I CA -0.868 60.342 61.300 -0.150 0.000 1.144 72 I CB 1.569 39.281 38.000 -0.481 0.000 1.314 72 I HN 0.585 nan 8.210 nan 0.000 0.445 73 I N 7.751 128.319 120.570 -0.003 0.000 2.304 73 I HA 0.278 4.471 4.170 0.038 0.000 0.291 73 I C -2.161 173.985 176.117 0.049 0.000 1.018 73 I CA -1.688 59.630 61.300 0.028 0.000 1.260 73 I CB 1.246 39.255 38.000 0.015 0.000 1.390 73 I HN 0.274 nan 8.210 nan 0.000 0.475 74 P HA 0.244 nan 4.420 nan 0.000 0.214 74 P C 0.307 177.671 177.300 0.107 0.000 1.849 74 P CA -0.196 62.981 63.100 0.130 0.000 1.022 74 P CB 0.797 32.609 31.700 0.187 0.000 1.912 75 S N 0.670 116.427 115.700 0.095 0.000 2.336 75 S HA -0.099 4.394 4.470 0.038 0.000 0.214 75 S C 1.012 175.674 174.600 0.103 0.000 1.032 75 S CA 0.416 58.667 58.200 0.086 0.000 1.001 75 S CB -0.878 62.370 63.200 0.081 0.000 0.953 75 S HN 0.594 nan 8.310 nan 0.000 0.430 76 C N 4.054 123.432 119.300 0.129 0.000 1.986 76 C HA -0.026 4.457 4.460 0.038 0.000 0.404 76 C C 1.828 176.904 174.990 0.143 0.000 1.551 76 C CA 0.075 59.185 59.018 0.153 0.000 1.457 76 C CB -1.240 26.606 27.740 0.177 0.000 2.639 76 C HN 0.567 nan 8.230 nan 0.000 0.590 77 S N 3.756 119.534 115.700 0.130 0.000 2.507 77 S HA -0.145 4.348 4.470 0.038 0.000 0.235 77 S C 1.154 175.825 174.600 0.118 0.000 0.988 77 S CA 1.339 59.600 58.200 0.102 0.000 0.944 77 S CB -0.402 62.847 63.200 0.082 0.000 0.762 77 S HN 0.991 nan 8.310 nan 0.000 0.526 78 Y N 2.332 122.659 120.300 0.045 0.000 2.314 78 Y HA -0.086 4.379 4.550 -0.141 0.000 0.293 78 Y C 2.004 177.946 175.900 0.071 0.000 1.129 78 Y CA 0.730 58.849 58.100 0.032 0.000 1.201 78 Y CB -0.251 38.202 38.460 -0.013 0.000 0.999 78 Y HN 0.060 nan 8.280 nan 0.000 0.541 79 V N -0.188 119.799 119.914 0.122 0.000 2.239 79 V HA -0.252 3.891 4.120 0.038 0.000 0.242 79 V C 2.426 178.585 176.094 0.109 0.000 1.038 79 V CA 2.177 64.555 62.300 0.130 0.000 1.002 79 V CB -1.126 30.816 31.823 0.199 0.000 0.641 79 V HN 0.571 nan 8.190 nan 0.000 0.449 80 S N -0.751 115.005 115.700 0.094 0.000 2.607 80 S HA -0.070 4.423 4.470 0.038 0.000 0.224 80 S C 1.061 175.663 174.600 0.005 0.000 0.969 80 S CA 1.110 59.352 58.200 0.069 0.000 0.927 80 S CB -0.224 63.024 63.200 0.079 0.000 0.772 80 S HN 0.606 nan 8.310 nan 0.000 0.533 81 D N 0.243 120.619 120.400 -0.040 0.000 2.423 81 D HA 0.231 4.894 4.640 0.038 0.000 0.212 81 D C 1.406 177.618 176.300 -0.146 0.000 1.060 81 D CA 0.682 54.639 54.000 -0.072 0.000 0.872 81 D CB 0.491 41.264 40.800 -0.045 0.000 1.012 81 D HN 0.400 nan 8.370 nan 0.000 0.503 82 T N -1.029 113.357 114.554 -0.279 0.000 3.313 82 T HA 0.088 4.461 4.350 0.038 0.000 0.266 82 T C 1.204 175.671 174.700 -0.387 0.000 0.987 82 T CA -0.372 61.510 62.100 -0.364 0.000 1.086 82 T CB -0.152 68.368 68.868 -0.582 0.000 1.159 82 T HN -0.016 nan 8.240 nan 0.000 0.450 83 F N 2.386 121.931 119.950 -0.674 0.000 2.075 83 F HA 0.112 4.791 4.527 0.253 0.000 0.297 83 F C 1.857 177.484 175.800 -0.288 0.000 1.113 83 F CA 1.365 59.084 58.000 -0.469 0.000 1.218 83 F CB -0.427 38.319 39.000 -0.424 0.000 0.984 83 F HN 0.015 nan 8.300 nan 0.000 0.472 84 L N 0.068 121.194 121.223 -0.161 0.000 2.056 84 L HA -0.112 4.251 4.340 0.038 0.000 0.207 84 L C -0.624 176.143 176.870 -0.172 0.000 1.078 84 L CA 1.063 55.812 54.840 -0.152 0.000 0.749 84 L CB -1.880 40.208 42.059 0.047 0.000 0.901 84 L HN 0.109 nan 8.230 nan 0.000 0.433 85 P HA -0.107 nan 4.420 nan 0.000 0.223 85 P C 1.112 178.315 177.300 -0.162 0.000 1.151 85 P CA 1.233 64.262 63.100 -0.118 0.000 0.787 85 P CB 0.023 31.663 31.700 -0.101 0.000 0.788 86 R N -1.606 118.744 120.500 -0.251 0.000 2.290 86 R HA 0.182 4.545 4.340 0.038 0.000 0.197 86 R C 0.259 176.383 176.300 -0.293 0.000 0.913 86 R CA 0.375 56.326 56.100 -0.248 0.000 1.040 86 R CB 0.025 30.180 30.300 -0.242 0.000 0.992 86 R HN 0.172 nan 8.270 nan 0.000 0.500 87 N N 1.431 119.898 118.700 -0.389 0.000 2.757 87 N HA 0.115 4.878 4.740 0.038 0.000 0.296 87 N C -2.220 173.201 175.510 -0.148 0.000 1.874 87 N CA -1.013 51.844 53.050 -0.322 0.000 0.885 87 N CB 1.476 39.618 38.487 -0.575 0.000 1.242 87 N HN 0.008 nan 8.380 nan 0.000 0.488 88 P HA -0.164 nan 4.420 nan 0.000 0.218 88 P C 1.399 178.687 177.300 -0.019 0.000 1.148 88 P CA 1.277 64.349 63.100 -0.046 0.000 0.822 88 P CB 0.197 31.864 31.700 -0.055 0.000 0.784 89 S N -2.615 113.025 115.700 -0.099 0.000 2.547 89 S HA -0.114 4.379 4.470 0.038 0.000 0.235 89 S C 1.723 176.251 174.600 -0.120 0.000 0.980 89 S CA 0.142 58.248 58.200 -0.156 0.000 0.941 89 S CB -1.507 61.535 63.200 -0.263 0.000 0.763 89 S HN 0.289 nan 8.310 nan 0.000 0.532 90 W N 1.772 123.081 121.300 0.014 0.000 3.003 90 W HA 0.313 5.035 4.660 0.102 0.000 0.257 90 W C 2.213 178.867 176.519 0.225 0.000 1.308 90 W CA -0.536 56.908 57.345 0.166 0.000 1.529 90 W CB 0.179 29.719 29.460 0.133 0.000 1.115 90 W HN 0.256 nan 8.180 nan 0.000 0.659 91 K N 0.285 120.891 120.400 0.344 0.000 2.113 91 K HA -0.190 4.153 4.320 0.038 0.000 0.208 91 K C -0.901 175.827 176.600 0.213 0.000 1.047 91 K CA 1.221 57.661 56.287 0.254 0.000 0.928 91 K CB -1.572 31.010 32.500 0.136 0.000 0.716 91 K HN 0.083 nan 8.250 nan 0.000 0.446 92 P HA -0.114 nan 4.420 nan 0.000 0.231 92 P C 0.813 178.207 177.300 0.157 0.000 1.158 92 P CA 0.658 63.832 63.100 0.123 0.000 0.763 92 P CB 0.143 31.890 31.700 0.078 0.000 0.805 93 L N -1.099 120.282 121.223 0.264 0.000 2.291 93 L HA 0.007 4.370 4.340 0.038 0.000 0.214 93 L C 0.824 177.753 176.870 0.097 0.000 1.120 93 L CA 0.778 55.739 54.840 0.201 0.000 0.799 93 L CB -0.828 41.366 42.059 0.225 0.000 0.925 93 L HN -0.050 nan 8.230 nan 0.000 0.446 94 I N 0.658 121.317 120.570 0.148 0.000 2.598 94 I HA -0.049 4.144 4.170 0.038 0.000 0.284 94 I C 1.270 177.459 176.117 0.119 0.000 1.140 94 I CA -0.034 61.342 61.300 0.127 0.000 1.420 94 I CB -0.427 37.667 38.000 0.157 0.000 1.387 94 I HN 0.196 nan 8.210 nan 0.000 0.553 95 H N 0.000 119.081 119.070 0.019 0.000 2.539 95 H HA 0.000 4.577 4.556 0.035 0.000 0.296 95 H CA 0.000 56.057 56.048 0.015 0.000 1.023 95 H CB 0.000 29.767 29.762 0.008 0.000 1.292 95 H HN 0.000 nan 8.280 nan 0.000 0.496