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 3hmt_1_A DATA FIRST_RESID 36 DATA SEQUENCE RNTIHEFKKS AKTTLIKIDP ALKIKTKKVN TADQcANRcT RNKGLPFTcK DATA SEQUENCE AFVFDKARKQ cLWFPFNSMS SGVKKEFGHE FDLYENKDYI R 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 36 R HA 0.000 nan 4.340 nan 0.000 0.208 36 R C 0.000 176.325 176.300 0.042 0.000 0.893 36 R CA 0.000 56.120 56.100 0.034 0.000 0.921 36 R CB 0.000 30.316 30.300 0.027 0.000 0.687 37 N N 3.089 121.825 118.700 0.060 0.000 2.406 37 N HA 0.033 4.736 4.740 -0.063 0.000 0.269 37 N C 0.068 175.639 175.510 0.100 0.000 1.210 37 N CA 0.993 54.077 53.050 0.057 0.000 0.966 37 N CB 1.547 40.086 38.487 0.086 0.000 1.293 37 N HN 0.539 nan 8.380 nan 0.000 0.491 38 T N -1.548 113.060 114.554 0.089 0.000 3.129 38 T HA 0.092 4.405 4.350 -0.063 0.000 0.251 38 T C 1.649 176.510 174.700 0.270 0.000 1.117 38 T CA -0.204 62.003 62.100 0.179 0.000 1.034 38 T CB -0.081 68.910 68.868 0.206 0.000 0.968 38 T HN 0.407 nan 8.240 nan 0.000 0.526 39 I N 1.163 121.770 120.570 0.061 0.000 2.567 39 I HA -0.192 3.940 4.170 -0.063 0.000 0.257 39 I C 1.924 178.128 176.117 0.146 0.000 1.184 39 I CA 1.155 62.463 61.300 0.013 0.000 1.451 39 I CB -0.147 37.685 38.000 -0.281 0.000 1.089 39 I HN 0.330 nan 8.210 nan 0.000 0.441 40 H N 0.454 119.674 119.070 0.249 0.000 2.559 40 H HA -0.017 4.502 4.556 -0.061 0.000 0.273 40 H C 1.443 176.890 175.328 0.198 0.000 1.000 40 H CA 0.723 56.892 56.048 0.202 0.000 1.195 40 H CB -0.058 29.776 29.762 0.119 0.000 1.368 40 H HN 0.555 nan 8.280 nan 0.000 0.592 41 E N -0.042 120.350 120.200 0.319 0.000 2.502 41 E HA 0.035 4.348 4.350 -0.063 0.000 0.194 41 E C -0.498 176.049 176.600 -0.088 0.000 1.062 41 E CA 0.033 56.472 56.400 0.064 0.000 0.867 41 E CB 0.294 29.945 29.700 -0.081 0.000 0.888 41 E HN 0.148 nan 8.360 nan 0.000 0.510 42 F N 0.775 120.817 119.950 0.155 0.000 2.492 42 F HA 0.320 4.785 4.527 -0.103 0.000 0.327 42 F C 0.350 176.230 175.800 0.133 0.000 1.079 42 F CA -1.142 56.958 58.000 0.166 0.000 0.967 42 F CB 1.087 40.231 39.000 0.241 0.000 1.169 42 F HN -0.374 nan 8.300 nan 0.000 0.472 43 K N 3.010 123.558 120.400 0.247 0.000 2.248 43 K HA 0.272 4.555 4.320 -0.063 0.000 0.281 43 K C -0.678 175.947 176.600 0.042 0.000 1.054 43 K CA -0.573 55.784 56.287 0.117 0.000 0.903 43 K CB 0.828 33.365 32.500 0.061 0.000 1.077 43 K HN 0.683 nan 8.250 nan 0.000 0.474 44 K N 2.418 122.789 120.400 -0.048 0.000 2.156 44 K HA 0.197 4.480 4.320 -0.063 0.000 0.271 44 K C -1.159 175.303 176.600 -0.231 0.000 0.995 44 K CA -0.479 55.633 56.287 -0.291 0.000 0.890 44 K CB 1.296 33.576 32.500 -0.366 0.000 1.073 44 K HN 0.488 nan 8.250 nan 0.000 0.454 45 S N 2.356 117.880 115.700 -0.293 0.000 2.667 45 S HA 0.357 4.790 4.470 -0.063 0.000 0.304 45 S C -0.643 173.831 174.600 -0.209 0.000 1.135 45 S CA -0.748 57.340 58.200 -0.187 0.000 1.125 45 S CB 1.336 64.448 63.200 -0.148 0.000 0.996 45 S HN 0.745 nan 8.310 nan 0.000 0.474 46 A N 2.860 125.586 122.820 -0.157 0.000 2.425 46 A HA 0.477 4.759 4.320 -0.063 0.000 0.242 46 A C 0.683 178.197 177.584 -0.116 0.000 1.077 46 A CA -0.213 51.747 52.037 -0.128 0.000 0.781 46 A CB -0.164 18.791 19.000 -0.074 0.000 1.020 46 A HN 0.878 nan 8.150 nan 0.000 0.494 47 K N -0.450 119.866 120.400 -0.140 0.000 3.071 47 K HA -0.156 4.126 4.320 -0.063 0.000 0.262 47 K C -0.475 175.927 176.600 -0.330 0.000 0.977 47 K CA 1.336 57.446 56.287 -0.296 0.000 0.721 47 K CB -1.918 30.376 32.500 -0.343 0.000 1.293 47 K HN 0.761 nan 8.250 nan 0.000 0.475 48 T N -0.735 113.720 114.554 -0.165 0.000 2.912 48 T HA 0.431 4.744 4.350 -0.063 0.000 0.299 48 T C -0.511 174.112 174.700 -0.129 0.000 1.052 48 T CA -0.578 61.438 62.100 -0.139 0.000 0.996 48 T CB 2.478 71.274 68.868 -0.121 0.000 1.070 48 T HN 0.179 nan 8.240 nan 0.000 0.465 49 T N 1.571 116.003 114.554 -0.204 0.000 2.831 49 T HA 0.797 5.109 4.350 -0.063 0.000 0.287 49 T C -1.590 172.914 174.700 -0.326 0.000 1.070 49 T CA -0.696 61.187 62.100 -0.361 0.000 1.010 49 T CB 0.900 69.265 68.868 -0.839 0.000 1.264 49 T HN 0.410 nan 8.240 nan 0.000 0.532 50 L N 2.959 123.940 121.223 -0.404 0.000 2.341 50 L HA 0.649 4.951 4.340 -0.063 0.000 0.278 50 L C -0.229 176.509 176.870 -0.220 0.000 1.005 50 L CA -1.051 53.543 54.840 -0.409 0.000 0.818 50 L CB 1.590 43.138 42.059 -0.853 0.000 1.259 50 L HN 0.604 nan 8.230 nan 0.000 0.418 51 I N -0.451 120.044 120.570 -0.124 0.000 2.493 51 I HA 0.474 4.606 4.170 -0.063 0.000 0.298 51 I C -0.445 175.682 176.117 0.017 0.000 0.998 51 I CA -0.980 60.301 61.300 -0.030 0.000 1.137 51 I CB 1.499 39.479 38.000 -0.034 0.000 1.310 51 I HN 0.503 nan 8.210 nan 0.000 0.445 52 K N 4.737 125.178 120.400 0.069 0.000 2.379 52 K HA 0.299 4.581 4.320 -0.063 0.000 0.284 52 K C 0.341 176.957 176.600 0.027 0.000 1.044 52 K CA -0.001 56.330 56.287 0.073 0.000 0.974 52 K CB 1.610 34.160 32.500 0.084 0.000 0.962 52 K HN 0.640 nan 8.250 nan 0.000 0.474 53 I N 0.746 121.322 120.570 0.009 0.000 3.081 53 I HA -0.083 4.050 4.170 -0.063 0.000 0.274 53 I C 0.537 176.650 176.117 -0.006 0.000 1.178 53 I CA 0.264 61.559 61.300 -0.009 0.000 1.460 53 I CB 0.198 38.181 38.000 -0.029 0.000 1.137 53 I HN 0.630 nan 8.210 nan 0.000 0.443 54 D N 1.491 121.889 120.400 -0.003 0.000 2.280 54 D HA 0.143 4.745 4.640 -0.063 0.000 0.243 54 D C -1.843 174.468 176.300 0.018 0.000 1.129 54 D CA -2.059 51.941 54.000 -0.001 0.000 0.848 54 D CB 1.640 42.432 40.800 -0.012 0.000 1.107 54 D HN -0.118 nan 8.370 nan 0.000 0.471 55 P HA 0.031 nan 4.420 nan 0.000 0.223 55 P C 0.224 177.540 177.300 0.026 0.000 1.151 55 P CA 0.641 63.754 63.100 0.021 0.000 0.787 55 P CB 0.336 32.046 31.700 0.015 0.000 0.788 56 A N -1.019 121.817 122.820 0.027 0.000 2.507 56 A HA 0.206 4.489 4.320 -0.063 0.000 0.270 56 A C 0.388 177.999 177.584 0.046 0.000 1.318 56 A CA -0.317 51.740 52.037 0.033 0.000 0.924 56 A CB -0.872 18.145 19.000 0.029 0.000 1.061 56 A HN 0.151 nan 8.150 nan 0.000 0.516 57 L N 1.509 122.763 121.223 0.052 0.000 2.319 57 L HA 0.309 4.612 4.340 -0.063 0.000 0.280 57 L C 0.202 177.103 176.870 0.051 0.000 1.099 57 L CA -0.566 54.317 54.840 0.072 0.000 0.828 57 L CB 0.891 43.009 42.059 0.098 0.000 1.150 57 L HN 0.454 nan 8.230 nan 0.000 0.442 58 K N 6.360 126.788 120.400 0.048 0.000 2.130 58 K HA 0.656 4.938 4.320 -0.063 0.000 0.268 58 K C -0.837 175.771 176.600 0.013 0.000 0.983 58 K CA -0.705 55.613 56.287 0.053 0.000 0.893 58 K CB 1.758 34.325 32.500 0.112 0.000 1.066 58 K HN 0.659 nan 8.250 nan 0.000 0.450 59 I N -1.549 119.020 120.570 -0.001 0.000 2.865 59 I HA 0.552 4.684 4.170 -0.063 0.000 0.302 59 I C -1.365 174.804 176.117 0.087 0.000 1.140 59 I CA -1.242 60.012 61.300 -0.076 0.000 1.021 59 I CB 2.276 39.966 38.000 -0.517 0.000 1.233 59 I HN 0.557 nan 8.210 nan 0.000 0.427 60 K N 3.128 123.674 120.400 0.243 0.000 2.123 60 K HA 0.759 5.041 4.320 -0.063 0.000 0.259 60 K C -0.632 176.151 176.600 0.305 0.000 0.960 60 K CA 0.007 56.459 56.287 0.276 0.000 0.872 60 K CB 1.675 34.345 32.500 0.284 0.000 1.079 60 K HN 0.934 nan 8.250 nan 0.000 0.440 61 T N -0.087 114.603 114.554 0.226 0.000 2.896 61 T HA 0.661 4.974 4.350 -0.063 0.000 0.297 61 T C -1.201 173.582 174.700 0.138 0.000 1.108 61 T CA -0.927 61.217 62.100 0.074 0.000 1.004 61 T CB 1.391 70.259 68.868 0.001 0.000 1.159 61 T HN 0.592 nan 8.240 nan 0.000 0.499 62 K N 0.824 121.217 120.400 -0.012 0.000 2.583 62 K HA 0.297 4.580 4.320 -0.063 0.000 0.260 62 K C -1.395 175.194 176.600 -0.019 0.000 0.931 62 K CA -0.825 55.501 56.287 0.065 0.000 0.849 62 K CB 1.462 34.131 32.500 0.281 0.000 1.347 62 K HN 0.489 nan 8.250 nan 0.000 0.425 63 K N 3.052 123.457 120.400 0.008 0.000 2.312 63 K HA 0.246 4.529 4.320 -0.063 0.000 0.287 63 K C 0.181 176.798 176.600 0.028 0.000 1.062 63 K CA -0.232 56.052 56.287 -0.005 0.000 0.934 63 K CB 1.094 33.592 32.500 -0.004 0.000 1.027 63 K HN 0.501 nan 8.250 nan 0.000 0.478 64 V N -0.312 119.629 119.914 0.046 0.000 3.165 64 V HA 0.448 4.530 4.120 -0.063 0.000 0.307 64 V C 0.630 176.779 176.094 0.091 0.000 1.281 64 V CA -0.824 61.520 62.300 0.074 0.000 1.056 64 V CB 1.569 33.444 31.823 0.086 0.000 1.178 64 V HN 0.539 nan 8.190 nan 0.000 0.475 65 N N 0.414 119.161 118.700 0.078 0.000 2.499 65 N HA 0.142 4.845 4.740 -0.063 0.000 0.182 65 N C 0.637 176.203 175.510 0.093 0.000 1.034 65 N CA 1.362 54.456 53.050 0.074 0.000 0.882 65 N CB 0.475 38.983 38.487 0.034 0.000 1.125 65 N HN 0.998 nan 8.380 nan 0.000 0.436 66 T N -3.275 111.290 114.554 0.019 0.000 2.901 66 T HA 0.676 4.988 4.350 -0.063 0.000 0.293 66 T C 0.760 175.233 174.700 -0.379 0.000 1.084 66 T CA -0.561 61.461 62.100 -0.130 0.000 1.008 66 T CB 2.254 71.041 68.868 -0.135 0.000 1.170 66 T HN -0.002 nan 8.240 nan 0.000 0.509 67 A N 0.423 122.740 122.820 -0.838 0.000 2.066 67 A HA 0.034 4.316 4.320 -0.063 0.000 0.218 67 A C 1.817 179.036 177.584 -0.607 0.000 1.157 67 A CA 1.183 52.584 52.037 -1.062 0.000 0.670 67 A CB -0.857 17.424 19.000 -1.198 0.000 0.804 67 A HN 0.898 nan 8.150 nan 0.000 0.453 68 D N -0.074 120.079 120.400 -0.411 0.000 2.178 68 D HA -0.151 4.451 4.640 -0.063 0.000 0.201 68 D C 2.036 178.186 176.300 -0.250 0.000 0.980 68 D CA 1.261 55.084 54.000 -0.294 0.000 0.842 68 D CB -0.210 40.479 40.800 -0.185 0.000 0.948 68 D HN 0.642 nan 8.370 nan 0.000 0.472 69 Q N -0.018 119.657 119.800 -0.209 0.000 2.119 69 Q HA -0.106 4.196 4.340 -0.063 0.000 0.201 69 Q C 2.565 178.495 176.000 -0.117 0.000 0.972 69 Q CA 1.003 56.740 55.803 -0.111 0.000 0.847 69 Q CB -0.122 28.593 28.738 -0.038 0.000 0.903 69 Q HN 0.331 nan 8.270 nan 0.000 0.433 70 c N 0.605 119.014 118.600 -0.318 0.000 2.432 70 c HA -0.117 4.415 4.570 -0.063 0.000 0.277 70 c C 2.921 176.581 174.090 -0.716 0.000 1.249 70 c CA 0.810 56.823 56.329 -0.527 0.000 1.725 70 c CB -1.243 40.548 42.510 -1.198 0.000 2.028 70 c HN 0.623 nan 8.230 nan 0.000 0.477 71 A N 1.468 123.697 122.820 -0.986 0.000 1.902 71 A HA -0.163 4.120 4.320 -0.063 0.000 0.217 71 A C 1.949 179.482 177.584 -0.085 0.000 1.181 71 A CA 1.855 53.535 52.037 -0.595 0.000 0.623 71 A CB -0.589 18.156 19.000 -0.424 0.000 0.818 71 A HN 0.660 nan 8.150 nan 0.000 0.443 72 N N -0.119 118.526 118.700 -0.091 0.000 2.120 72 N HA -0.129 4.573 4.740 -0.063 0.000 0.188 72 N C 1.843 177.345 175.510 -0.014 0.000 1.024 72 N CA 1.383 54.427 53.050 -0.010 0.000 0.852 72 N CB -0.431 38.036 38.487 -0.033 0.000 1.003 72 N HN 0.511 nan 8.380 nan 0.000 0.424 73 R N 0.150 120.623 120.500 -0.046 0.000 2.096 73 R HA -0.035 4.267 4.340 -0.063 0.000 0.235 73 R C 2.466 178.631 176.300 -0.226 0.000 1.127 73 R CA 0.898 56.894 56.100 -0.174 0.000 0.968 73 R CB -0.547 29.595 30.300 -0.264 0.000 0.861 73 R HN 0.286 nan 8.270 nan 0.000 0.440 74 c N 0.649 119.239 118.600 -0.017 0.000 2.462 74 c HA -0.123 4.410 4.570 -0.063 0.000 0.278 74 c C 3.019 177.239 174.090 0.216 0.000 1.253 74 c CA 1.792 58.216 56.329 0.159 0.000 1.713 74 c CB -0.981 41.858 42.510 0.549 0.000 2.049 74 c HN 0.679 nan 8.230 nan 0.000 0.477 75 T N -1.075 113.654 114.554 0.290 0.000 2.833 75 T HA -0.149 4.163 4.350 -0.063 0.000 0.269 75 T C 1.826 176.587 174.700 0.101 0.000 1.054 75 T CA 1.309 63.545 62.100 0.227 0.000 1.135 75 T CB -0.573 68.430 68.868 0.225 0.000 0.869 75 T HN 0.682 nan 8.240 nan 0.000 0.466 76 R N 1.082 121.604 120.500 0.037 0.000 2.276 76 R HA 0.238 4.540 4.340 -0.063 0.000 0.196 76 R C 0.780 177.043 176.300 -0.061 0.000 0.961 76 R CA 0.340 56.430 56.100 -0.016 0.000 1.024 76 R CB -0.360 29.915 30.300 -0.041 0.000 0.940 76 R HN 0.552 nan 8.270 nan 0.000 0.480 77 N N 0.876 119.521 118.700 -0.092 0.000 2.708 77 N HA -0.177 4.526 4.740 -0.063 0.000 0.251 77 N C -1.029 174.334 175.510 -0.244 0.000 1.123 77 N CA 0.507 53.457 53.050 -0.166 0.000 0.739 77 N CB -0.497 37.932 38.487 -0.097 0.000 1.113 77 N HN 0.212 nan 8.380 nan 0.000 0.561 78 K N 0.546 120.794 120.400 -0.254 0.000 2.378 78 K HA 0.185 4.467 4.320 -0.063 0.000 0.288 78 K C 1.222 177.615 176.600 -0.346 0.000 1.057 78 K CA 0.857 56.995 56.287 -0.250 0.000 0.971 78 K CB 0.673 33.059 32.500 -0.191 0.000 0.975 78 K HN 0.396 nan 8.250 nan 0.000 0.475 79 G N 2.671 111.296 108.800 -0.291 0.000 2.179 79 G HA2 -0.262 3.661 3.960 -0.063 0.000 0.260 79 G HA3 -0.262 3.661 3.960 -0.063 0.000 0.260 79 G C -0.023 174.640 174.900 -0.395 0.000 0.977 79 G CA -0.280 44.638 45.100 -0.302 0.000 0.641 79 G HN 0.481 nan 8.290 nan 0.000 0.533 80 L N 1.005 121.939 121.223 -0.482 0.000 2.307 80 L HA 0.451 4.753 4.340 -0.063 0.000 0.284 80 L C -1.074 175.426 176.870 -0.617 0.000 1.023 80 L CA -2.026 52.399 54.840 -0.692 0.000 0.810 80 L CB 1.850 43.405 42.059 -0.840 0.000 1.231 80 L HN -0.069 nan 8.230 nan 0.000 0.423 81 P HA 0.087 nan 4.420 nan 0.000 0.255 81 P C -0.823 176.347 177.300 -0.218 0.000 1.357 81 P CA 0.297 63.186 63.100 -0.352 0.000 0.839 81 P CB -0.165 31.413 31.700 -0.203 0.000 1.356 82 F N -4.390 115.500 119.950 -0.101 0.000 2.817 82 F HA 0.492 4.991 4.527 -0.045 0.000 0.317 82 F C -0.810 174.915 175.800 -0.126 0.000 1.168 82 F CA -1.589 56.339 58.000 -0.120 0.000 0.911 82 F CB -0.141 38.767 39.000 -0.154 0.000 1.337 82 F HN -0.517 nan 8.300 nan 0.000 0.464 83 T N 1.691 116.380 114.554 0.224 0.000 2.727 83 T HA 0.232 4.544 4.350 -0.063 0.000 0.295 83 T C -0.361 174.434 174.700 0.158 0.000 0.915 83 T CA -0.128 62.033 62.100 0.102 0.000 1.066 83 T CB 0.010 68.861 68.868 -0.029 0.000 0.891 83 T HN 0.856 nan 8.240 nan 0.000 0.516 84 c N 5.771 124.516 118.600 0.242 0.000 2.624 84 c HA 0.226 4.759 4.570 -0.063 0.000 0.397 84 c C 1.486 175.698 174.090 0.203 0.000 1.331 84 c CA -0.266 56.261 56.329 0.331 0.000 1.716 84 c CB -1.195 41.538 42.510 0.371 0.000 2.452 84 c HN 0.930 nan 8.230 nan 0.000 0.586 85 K N 3.679 124.127 120.400 0.081 0.000 2.354 85 K HA 0.404 4.686 4.320 -0.063 0.000 0.194 85 K C 0.348 177.156 176.600 0.347 0.000 1.038 85 K CA 0.409 56.690 56.287 -0.009 0.000 1.052 85 K CB 0.462 32.775 32.500 -0.312 0.000 0.861 85 K HN 0.768 nan 8.250 nan 0.000 0.535 86 A N 1.153 124.251 122.820 0.464 0.000 2.583 86 A HA 0.583 4.865 4.320 -0.063 0.000 0.292 86 A C -1.863 176.102 177.584 0.634 0.000 1.045 86 A CA -0.951 51.391 52.037 0.508 0.000 0.672 86 A CB 0.714 19.858 19.000 0.240 0.000 1.283 86 A HN 0.176 nan 8.150 nan 0.000 0.419 87 F N -0.716 119.467 119.950 0.389 0.000 2.631 87 F HA 0.827 5.333 4.527 -0.036 0.000 0.308 87 F C -1.373 174.579 175.800 0.254 0.000 1.097 87 F CA -1.161 57.029 58.000 0.318 0.000 0.952 87 F CB 1.271 40.340 39.000 0.114 0.000 1.307 87 F HN 0.442 nan 8.300 nan 0.000 0.450 88 V N 3.000 123.161 119.914 0.412 0.000 2.581 88 V HA 0.451 4.533 4.120 -0.063 0.000 0.303 88 V C -1.271 175.097 176.094 0.457 0.000 1.041 88 V CA -0.660 61.812 62.300 0.286 0.000 0.907 88 V CB 1.783 33.705 31.823 0.165 0.000 0.994 88 V HN 0.734 nan 8.190 nan 0.000 0.442 89 F N 3.916 124.059 119.950 0.322 0.000 2.402 89 F HA 0.450 4.933 4.527 -0.073 0.000 0.355 89 F C 0.079 176.027 175.800 0.248 0.000 1.123 89 F CA -1.031 57.131 58.000 0.271 0.000 1.021 89 F CB 1.131 40.321 39.000 0.316 0.000 1.160 89 F HN 0.534 nan 8.300 nan 0.000 0.451 90 D N 5.935 126.138 120.400 -0.329 0.000 2.352 90 D HA 0.086 4.689 4.640 -0.063 0.000 0.245 90 D C 0.700 176.549 176.300 -0.752 0.000 1.224 90 D CA 0.113 53.923 54.000 -0.317 0.000 0.879 90 D CB 1.034 41.727 40.800 -0.178 0.000 1.057 90 D HN 0.675 nan 8.370 nan 0.000 0.491 91 K N 2.372 122.485 120.400 -0.478 0.000 2.209 91 K HA -0.090 4.193 4.320 -0.063 0.000 0.204 91 K C 1.706 178.158 176.600 -0.246 0.000 1.048 91 K CA 1.128 57.238 56.287 -0.295 0.000 0.940 91 K CB 0.218 32.706 32.500 -0.021 0.000 0.729 91 K HN 0.384 nan 8.250 nan 0.000 0.451 92 A N 1.305 123.957 122.820 -0.281 0.000 1.878 92 A HA -0.032 4.250 4.320 -0.063 0.000 0.213 92 A C 1.926 179.399 177.584 -0.185 0.000 1.192 92 A CA 0.801 52.718 52.037 -0.201 0.000 0.619 92 A CB -0.111 18.763 19.000 -0.210 0.000 0.837 92 A HN 0.120 nan 8.150 nan 0.000 0.446 93 R N -1.018 119.345 120.500 -0.229 0.000 2.240 93 R HA 0.069 4.372 4.340 -0.063 0.000 0.203 93 R C -0.233 175.951 176.300 -0.193 0.000 1.011 93 R CA 0.342 56.339 56.100 -0.173 0.000 1.007 93 R CB 0.103 30.317 30.300 -0.143 0.000 0.911 93 R HN 0.187 nan 8.270 nan 0.000 0.468 94 K N 1.452 121.645 120.400 -0.344 0.000 3.239 94 K HA -0.198 4.084 4.320 -0.063 0.000 0.270 94 K C -0.751 175.704 176.600 -0.242 0.000 1.049 94 K CA 0.689 56.788 56.287 -0.313 0.000 0.769 94 K CB -1.445 31.037 32.500 -0.031 0.000 1.305 94 K HN 0.455 nan 8.250 nan 0.000 0.469 95 Q N -0.030 119.530 119.800 -0.400 0.000 2.353 95 Q HA 0.363 4.665 4.340 -0.063 0.000 0.268 95 Q C -0.724 175.152 176.000 -0.206 0.000 1.045 95 Q CA -0.742 54.934 55.803 -0.213 0.000 0.811 95 Q CB 1.633 30.284 28.738 -0.146 0.000 1.305 95 Q HN 0.366 nan 8.270 nan 0.000 0.447 96 c N 3.919 122.362 118.600 -0.262 0.000 2.388 96 c HA 0.530 5.062 4.570 -0.063 0.000 0.362 96 c C -0.179 173.566 174.090 -0.574 0.000 1.266 96 c CA -0.617 55.400 56.329 -0.520 0.000 2.028 96 c CB -0.395 41.327 42.510 -1.313 0.000 2.440 96 c HN 0.664 nan 8.230 nan 0.000 0.547 97 L N 3.170 124.182 121.223 -0.353 0.000 2.345 97 L HA 0.377 4.680 4.340 -0.063 0.000 0.274 97 L C -0.675 176.156 176.870 -0.066 0.000 0.999 97 L CA -0.209 54.523 54.840 -0.179 0.000 0.849 97 L CB 0.619 42.719 42.059 0.068 0.000 1.220 97 L HN 0.649 nan 8.230 nan 0.000 0.422 98 W N 3.123 124.472 121.300 0.082 0.000 2.390 98 W HA 0.441 5.054 4.660 -0.079 0.000 0.312 98 W C -0.531 176.023 176.519 0.058 0.000 1.123 98 W CA -0.552 56.929 57.345 0.226 0.000 1.202 98 W CB 1.324 30.914 29.460 0.217 0.000 1.251 98 W HN 0.252 nan 8.180 nan 0.000 0.511 99 F N 3.821 124.009 119.950 0.397 0.000 2.508 99 F HA 0.293 4.869 4.527 0.081 0.000 0.325 99 F C -1.117 174.549 175.800 -0.223 0.000 1.090 99 F CA -2.241 55.796 58.000 0.061 0.000 0.945 99 F CB 1.787 40.829 39.000 0.070 0.000 1.156 99 F HN 0.089 nan 8.300 nan 0.000 0.463 100 P HA 0.072 nan 4.420 nan 0.000 0.245 100 P C -0.582 176.121 177.300 -0.995 0.000 1.206 100 P CA 0.834 63.267 63.100 -1.111 0.000 0.781 100 P CB 0.291 30.965 31.700 -1.709 0.000 0.994 101 F N 0.212 120.115 119.950 -0.079 0.000 2.643 101 F HA 0.329 4.786 4.527 -0.117 0.000 0.314 101 F C 0.587 176.373 175.800 -0.023 0.000 1.096 101 F CA -1.097 56.866 58.000 -0.061 0.000 0.953 101 F CB 0.980 39.947 39.000 -0.056 0.000 1.345 101 F HN -0.231 nan 8.300 nan 0.000 0.468 102 N N -1.262 117.542 118.700 0.174 0.000 2.725 102 N HA 0.289 4.991 4.740 -0.063 0.000 0.312 102 N C 0.562 176.079 175.510 0.011 0.000 1.295 102 N CA -0.183 52.906 53.050 0.065 0.000 0.914 102 N CB 0.193 38.734 38.487 0.090 0.000 1.177 102 N HN 0.493 nan 8.380 nan 0.000 0.601 103 S N -1.114 114.565 115.700 -0.035 0.000 2.469 103 S HA -0.134 4.299 4.470 -0.063 0.000 0.238 103 S C 1.474 176.056 174.600 -0.030 0.000 0.998 103 S CA 0.739 58.906 58.200 -0.056 0.000 0.957 103 S CB -0.734 62.427 63.200 -0.065 0.000 0.764 103 S HN 0.548 nan 8.310 nan 0.000 0.514 104 M N 2.328 121.927 119.600 -0.001 0.000 2.476 104 M HA 0.045 4.487 4.480 -0.063 0.000 0.262 104 M C 1.087 177.373 176.300 -0.023 0.000 1.079 104 M CA 0.417 55.716 55.300 -0.001 0.000 1.104 104 M CB -0.493 32.123 32.600 0.027 0.000 1.409 104 M HN 0.516 nan 8.290 nan 0.000 0.467 105 S N -0.780 114.897 115.700 -0.039 0.000 2.652 105 S HA 0.247 4.680 4.470 -0.063 0.000 0.270 105 S C 0.915 175.429 174.600 -0.144 0.000 1.243 105 S CA -0.808 57.317 58.200 -0.124 0.000 0.999 105 S CB 1.560 64.613 63.200 -0.245 0.000 0.973 105 S HN 0.136 nan 8.310 nan 0.000 0.544 106 S N 1.023 116.615 115.700 -0.180 0.000 2.522 106 S HA 0.106 4.539 4.470 -0.063 0.000 0.227 106 S C 1.884 176.393 174.600 -0.151 0.000 0.986 106 S CA 0.553 58.669 58.200 -0.140 0.000 0.929 106 S CB -0.629 62.496 63.200 -0.125 0.000 0.769 106 S HN 0.943 nan 8.310 nan 0.000 0.529 107 G N 1.329 109.990 108.800 -0.232 0.000 2.511 107 G HA2 0.196 4.119 3.960 -0.063 0.000 0.217 107 G HA3 0.196 4.119 3.960 -0.063 0.000 0.217 107 G C 0.509 175.368 174.900 -0.069 0.000 1.133 107 G CA 0.978 45.971 45.100 -0.178 0.000 0.792 107 G HN 0.508 nan 8.290 nan 0.000 0.539 108 V N -3.252 116.621 119.914 -0.068 0.000 3.206 108 V HA 0.895 4.978 4.120 -0.063 0.000 0.305 108 V C -1.182 174.867 176.094 -0.075 0.000 1.257 108 V CA -1.236 61.036 62.300 -0.047 0.000 1.057 108 V CB 2.094 33.891 31.823 -0.043 0.000 1.075 108 V HN 0.424 nan 8.190 nan 0.000 0.443 109 K N 0.227 120.575 120.400 -0.088 0.000 2.575 109 K HA 0.588 4.871 4.320 -0.063 0.000 0.279 109 K C -1.283 175.254 176.600 -0.104 0.000 0.969 109 K CA -1.098 55.139 56.287 -0.084 0.000 0.868 109 K CB 2.373 34.840 32.500 -0.055 0.000 1.457 109 K HN 0.701 nan 8.250 nan 0.000 0.426 110 K N 0.868 121.213 120.400 -0.092 0.000 2.319 110 K HA 0.106 4.389 4.320 -0.063 0.000 0.265 110 K C -0.567 175.998 176.600 -0.058 0.000 1.000 110 K CA -0.092 56.138 56.287 -0.095 0.000 0.943 110 K CB 0.591 33.048 32.500 -0.071 0.000 0.950 110 K HN 0.629 nan 8.250 nan 0.000 0.485 111 E N 1.702 121.867 120.200 -0.058 0.000 2.335 111 E HA 0.172 4.484 4.350 -0.063 0.000 0.280 111 E C -1.773 174.848 176.600 0.034 0.000 0.918 111 E CA -0.719 55.682 56.400 0.001 0.000 0.765 111 E CB 0.712 30.398 29.700 -0.022 0.000 1.218 111 E HN 0.362 nan 8.360 nan 0.000 0.425 112 F N 3.154 123.091 119.950 -0.022 0.000 2.459 112 F HA 0.656 5.146 4.527 -0.061 0.000 0.346 112 F C 0.351 176.182 175.800 0.053 0.000 1.128 112 F CA 0.975 58.966 58.000 -0.015 0.000 1.268 112 F CB 0.935 39.908 39.000 -0.046 0.000 1.161 112 F HN 0.444 nan 8.300 nan 0.000 0.583 113 G N 4.073 112.254 108.800 -1.032 0.000 2.635 113 G HA2 0.206 4.129 3.960 -0.063 0.000 0.295 113 G HA3 0.206 4.129 3.960 -0.063 0.000 0.295 113 G C -0.654 173.796 174.900 -0.751 0.000 1.359 113 G CA -0.591 44.222 45.100 -0.479 0.000 1.232 113 G HN 0.832 nan 8.290 nan 0.000 0.597 114 H N 0.855 119.595 119.070 -0.550 0.000 2.387 114 H HA -0.124 4.396 4.556 -0.060 0.000 0.299 114 H C 2.390 177.545 175.328 -0.288 0.000 1.099 114 H CA 2.096 57.954 56.048 -0.317 0.000 1.315 114 H CB 0.601 30.322 29.762 -0.068 0.000 1.380 114 H HN 0.593 nan 8.280 nan 0.000 0.513 115 E N 0.546 120.564 120.200 -0.302 0.000 2.465 115 E HA -0.017 4.296 4.350 -0.063 0.000 0.191 115 E C -0.714 175.566 176.600 -0.533 0.000 1.053 115 E CA 0.043 56.176 56.400 -0.446 0.000 0.869 115 E CB 0.032 29.379 29.700 -0.588 0.000 0.977 115 E HN 0.268 nan 8.360 nan 0.000 0.483 116 F N 1.025 120.896 119.950 -0.132 0.000 2.522 116 F HA 0.476 4.977 4.527 -0.044 0.000 0.324 116 F C 0.051 175.790 175.800 -0.102 0.000 1.077 116 F CA -1.137 56.801 58.000 -0.104 0.000 0.944 116 F CB 1.535 40.461 39.000 -0.123 0.000 1.175 116 F HN -0.261 nan 8.300 nan 0.000 0.468 117 D N 2.004 122.521 120.400 0.194 0.000 2.787 117 D HA 0.399 5.002 4.640 -0.063 0.000 0.246 117 D C -1.447 174.803 176.300 -0.082 0.000 1.150 117 D CA -0.361 53.636 54.000 -0.004 0.000 0.864 117 D CB 2.686 43.508 40.800 0.037 0.000 1.481 117 D HN 0.329 nan 8.370 nan 0.000 0.509 118 L N 2.905 123.955 121.223 -0.288 0.000 2.307 118 L HA 0.484 4.787 4.340 -0.063 0.000 0.284 118 L C -1.724 174.845 176.870 -0.503 0.000 1.023 118 L CA -0.395 54.270 54.840 -0.290 0.000 0.810 118 L CB 0.740 42.662 42.059 -0.227 0.000 1.231 118 L HN 0.259 nan 8.230 nan 0.000 0.423 119 Y N 3.283 123.311 120.300 -0.454 0.000 2.338 119 Y HA 0.483 4.986 4.550 -0.078 0.000 0.328 119 Y C -0.314 175.548 175.900 -0.064 0.000 0.965 119 Y CA -0.586 57.252 58.100 -0.438 0.000 1.208 119 Y CB 1.473 39.193 38.460 -1.233 0.000 1.132 119 Y HN 0.553 nan 8.280 nan 0.000 0.469 120 E N 2.475 122.836 120.200 0.269 0.000 2.151 120 E HA 0.145 4.457 4.350 -0.063 0.000 0.275 120 E C -0.707 176.081 176.600 0.313 0.000 0.936 120 E CA -0.932 55.649 56.400 0.302 0.000 0.777 120 E CB 1.233 31.011 29.700 0.130 0.000 1.108 120 E HN 0.460 nan 8.360 nan 0.000 0.401 121 N N 2.800 121.624 118.700 0.207 0.000 2.468 121 N HA -0.053 4.650 4.740 -0.063 0.000 0.265 121 N C 0.471 175.896 175.510 -0.142 0.000 1.199 121 N CA 0.367 53.200 53.050 -0.361 0.000 0.928 121 N CB 0.735 38.980 38.487 -0.402 0.000 1.059 121 N HN 0.447 nan 8.380 nan 0.000 0.467 122 K N 2.086 122.365 120.400 -0.202 0.000 2.281 122 K HA -0.145 4.137 4.320 -0.063 0.000 0.203 122 K C 0.596 177.080 176.600 -0.194 0.000 1.046 122 K CA 1.137 57.348 56.287 -0.126 0.000 0.938 122 K CB 0.188 32.630 32.500 -0.096 0.000 0.737 122 K HN 0.530 nan 8.250 nan 0.000 0.458 123 D N 0.061 120.231 120.400 -0.383 0.000 2.218 123 D HA -0.151 4.451 4.640 -0.063 0.000 0.204 123 D C 0.750 176.702 176.300 -0.581 0.000 0.976 123 D CA 1.312 54.967 54.000 -0.576 0.000 0.853 123 D CB -0.040 40.201 40.800 -0.932 0.000 0.939 123 D HN 0.423 nan 8.370 nan 0.000 0.481 124 Y N -0.469 119.821 120.300 -0.017 0.000 2.636 124 Y HA 0.271 4.776 4.550 -0.075 0.000 0.260 124 Y C 0.383 176.292 175.900 0.016 0.000 1.177 124 Y CA -0.630 57.477 58.100 0.012 0.000 1.209 124 Y CB 0.669 39.150 38.460 0.035 0.000 1.166 124 Y HN -0.218 nan 8.280 nan 0.000 0.531 125 I N 1.525 122.140 120.570 0.075 0.000 2.412 125 I HA 0.406 4.538 4.170 -0.063 0.000 0.296 125 I C 0.225 176.359 176.117 0.028 0.000 0.987 125 I CA -0.875 60.460 61.300 0.057 0.000 1.180 125 I CB 1.190 39.213 38.000 0.038 0.000 1.340 125 I HN 0.267 nan 8.210 nan 0.000 0.455 126 R N 0.000 120.518 120.500 0.030 0.000 2.786 126 R HA 0.000 4.302 4.340 -0.063 0.000 0.208 126 R CA 0.000 56.111 56.100 0.018 0.000 0.921 126 R CB 0.000 30.305 30.300 0.008 0.000 0.687 126 R HN 0.000 nan 8.270 nan 0.000 0.535