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 1o7k_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXGDTFIRHI ALLGFEKRFV PSQHYVYXFL VKWQDLSEKV VYRRFTEIYE DATA SEQUENCE FHKTLKEXFP IEAGAINPEN RIIPHLPAPK WFDGQRAAEN RQGTLTEYCS DATA SEQUENCE TLXSLPTKIS RCPHLLDFFK VRPD 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 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.313 175.328 -0.025 0.000 0.993 0 H CA 0.000 56.020 56.048 -0.046 0.000 1.023 0 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 3 D N -1.086 119.474 120.400 0.268 0.000 2.328 3 D HA 0.262 4.899 4.640 -0.005 0.000 0.226 3 D C 0.540 176.950 176.300 0.183 0.000 1.066 3 D CA 0.174 54.301 54.000 0.212 0.000 0.861 3 D CB 0.595 41.458 40.800 0.105 0.000 0.912 3 D HN 0.304 nan 8.370 nan 0.000 0.521 4 T N 0.468 115.197 114.554 0.291 0.000 2.949 4 T HA 0.544 4.891 4.350 -0.005 0.000 0.300 4 T C -1.023 173.937 174.700 0.434 0.000 0.988 4 T CA -0.791 61.438 62.100 0.215 0.000 0.993 4 T CB 0.774 69.749 68.868 0.179 0.000 0.984 4 T HN 0.202 nan 8.240 nan 0.000 0.442 5 F N 0.818 120.987 119.950 0.366 0.000 2.817 5 F HA 0.744 5.270 4.527 -0.003 0.000 0.317 5 F C -1.939 173.872 175.800 0.018 0.000 1.168 5 F CA -1.677 56.457 58.000 0.224 0.000 0.911 5 F CB 0.810 39.877 39.000 0.111 0.000 1.337 5 F HN 0.302 nan 8.300 nan 0.000 0.464 6 I N 2.199 122.736 120.570 -0.055 0.000 2.359 6 I HA 0.453 4.620 4.170 -0.005 0.000 0.294 6 I C 0.763 176.833 176.117 -0.078 0.000 0.987 6 I CA -0.634 60.409 61.300 -0.428 0.000 1.225 6 I CB 1.892 39.482 38.000 -0.684 0.000 1.366 6 I HN 0.684 nan 8.210 nan 0.000 0.466 7 R N 3.032 123.479 120.500 -0.088 0.000 2.156 7 R HA 0.187 4.524 4.340 -0.005 0.000 0.207 7 R C 0.430 176.755 176.300 0.042 0.000 1.040 7 R CA 0.457 56.579 56.100 0.038 0.000 1.013 7 R CB 0.334 30.670 30.300 0.060 0.000 0.931 7 R HN 0.580 nan 8.270 nan 0.000 0.465 8 H N -0.658 118.303 119.070 -0.181 0.000 3.079 8 H HA 0.387 4.939 4.556 -0.005 0.000 0.356 8 H C -1.543 173.649 175.328 -0.228 0.000 1.221 8 H CA -0.642 55.307 56.048 -0.165 0.000 1.185 8 H CB 1.897 31.602 29.762 -0.096 0.000 1.882 8 H HN -0.111 nan 8.280 nan 0.000 0.543 9 I N 2.787 122.925 120.570 -0.720 0.000 2.499 9 I HA 0.474 4.641 4.170 -0.005 0.000 0.288 9 I C -0.521 175.253 176.117 -0.572 0.000 1.048 9 I CA -0.626 60.341 61.300 -0.555 0.000 1.062 9 I CB 1.848 39.489 38.000 -0.599 0.000 1.238 9 I HN 0.534 nan 8.210 nan 0.000 0.426 10 A N 6.083 128.757 122.820 -0.244 0.000 2.331 10 A HA 0.718 5.035 4.320 -0.005 0.000 0.320 10 A C -1.009 176.598 177.584 0.038 0.000 1.138 10 A CA -0.575 51.409 52.037 -0.088 0.000 0.790 10 A CB 1.372 20.378 19.000 0.010 0.000 1.206 10 A HN 0.655 nan 8.150 nan 0.000 0.470 11 L N 3.375 124.623 121.223 0.041 0.000 2.361 11 L HA 0.289 4.626 4.340 -0.005 0.000 0.278 11 L C 0.522 177.337 176.870 -0.092 0.000 1.113 11 L CA 0.244 55.027 54.840 -0.096 0.000 0.849 11 L CB 0.135 42.162 42.059 -0.054 0.000 1.155 11 L HN 0.792 nan 8.230 nan 0.000 0.452 12 L N 4.791 125.924 121.223 -0.149 0.000 2.202 12 L HA 0.421 4.758 4.340 -0.005 0.000 0.205 12 L C 1.195 178.001 176.870 -0.105 0.000 1.083 12 L CA 0.626 55.403 54.840 -0.104 0.000 0.790 12 L CB -0.443 41.549 42.059 -0.112 0.000 0.942 12 L HN 0.894 nan 8.230 nan 0.000 0.452 13 G N -0.487 108.242 108.800 -0.119 0.000 2.398 13 G HA2 0.185 4.142 3.960 -0.005 0.000 0.251 13 G HA3 0.185 4.142 3.960 -0.005 0.000 0.251 13 G C -1.863 173.013 174.900 -0.040 0.000 1.277 13 G CA -0.281 44.762 45.100 -0.096 0.000 0.927 13 G HN -0.012 nan 8.290 nan 0.000 0.477 14 F N -0.859 119.021 119.950 -0.117 0.000 2.629 14 F HA 0.947 5.471 4.527 -0.005 0.000 0.316 14 F C -0.756 174.986 175.800 -0.097 0.000 1.081 14 F CA -1.256 56.605 58.000 -0.232 0.000 0.954 14 F CB 1.953 40.656 39.000 -0.496 0.000 1.337 14 F HN 0.606 nan 8.300 nan 0.000 0.474 15 E N 0.984 121.297 120.200 0.188 0.000 2.340 15 E HA 0.290 4.637 4.350 -0.005 0.000 0.273 15 E C -1.689 174.998 176.600 0.145 0.000 0.891 15 E CA -1.269 55.218 56.400 0.146 0.000 0.757 15 E CB 2.825 32.578 29.700 0.089 0.000 1.231 15 E HN 0.658 nan 8.360 nan 0.000 0.439 16 K N 2.462 122.883 120.400 0.036 0.000 2.205 16 K HA 0.281 4.598 4.320 -0.005 0.000 0.279 16 K C -0.603 175.693 176.600 -0.507 0.000 1.027 16 K CA -0.423 55.618 56.287 -0.410 0.000 0.932 16 K CB 0.668 32.918 32.500 -0.416 0.000 1.032 16 K HN 0.282 nan 8.250 nan 0.000 0.466 17 R N 3.416 123.418 120.500 -0.829 0.000 2.711 17 R HA 0.299 4.636 4.340 -0.005 0.000 0.284 17 R C -0.159 175.646 176.300 -0.826 0.000 0.968 17 R CA -0.445 55.249 56.100 -0.675 0.000 0.924 17 R CB 0.868 30.698 30.300 -0.783 0.000 1.162 17 R HN 0.685 nan 8.270 nan 0.000 0.465 18 F N -0.477 119.368 119.950 -0.175 0.000 2.746 18 F HA 0.252 4.776 4.527 -0.004 0.000 0.313 18 F C 0.585 176.376 175.800 -0.015 0.000 1.095 18 F CA -0.047 57.899 58.000 -0.091 0.000 1.224 18 F CB 0.975 39.931 39.000 -0.075 0.000 1.060 18 F HN 0.013 nan 8.300 nan 0.000 0.584 19 V N 1.711 121.711 119.914 0.145 0.000 2.540 19 V HA 0.271 4.388 4.120 -0.005 0.000 0.302 19 V C -1.448 174.739 176.094 0.155 0.000 1.035 19 V CA -1.224 61.152 62.300 0.126 0.000 0.873 19 V CB 2.050 33.928 31.823 0.092 0.000 0.992 19 V HN -0.092 nan 8.190 nan 0.000 0.428 20 P HA 0.008 nan 4.420 nan 0.000 0.223 20 P C 0.284 177.631 177.300 0.080 0.000 1.151 20 P CA 0.836 63.977 63.100 0.068 0.000 0.787 20 P CB 0.225 31.941 31.700 0.026 0.000 0.788 21 S N -3.044 112.724 115.700 0.113 0.000 2.757 21 S HA 0.268 4.735 4.470 -0.005 0.000 0.285 21 S C -1.051 173.589 174.600 0.066 0.000 1.196 21 S CA -1.071 57.182 58.200 0.090 0.000 0.856 21 S CB 0.799 64.033 63.200 0.056 0.000 1.212 21 S HN -0.144 nan 8.310 nan 0.000 0.516 22 Q N 1.612 121.392 119.800 -0.033 0.000 2.263 22 Q HA 0.329 4.666 4.340 -0.005 0.000 0.270 22 Q C -0.346 175.545 176.000 -0.180 0.000 1.104 22 Q CA 0.609 56.264 55.803 -0.248 0.000 0.909 22 Q CB -0.266 28.340 28.738 -0.220 0.000 1.214 22 Q HN 0.831 nan 8.270 nan 0.000 0.400 23 H N -0.229 118.580 119.070 -0.436 0.000 2.990 23 H HA 0.498 5.051 4.556 -0.005 0.000 0.336 23 H C -1.729 173.260 175.328 -0.565 0.000 1.306 23 H CA -0.989 54.851 56.048 -0.347 0.000 1.118 23 H CB 0.773 30.461 29.762 -0.124 0.000 1.856 23 H HN 0.363 nan 8.280 nan 0.000 0.538 24 Y N 0.868 121.089 120.300 -0.131 0.000 2.352 24 Y HA 0.468 5.015 4.550 -0.005 0.000 0.339 24 Y C -0.074 175.768 175.900 -0.097 0.000 0.992 24 Y CA -0.972 56.994 58.100 -0.223 0.000 1.100 24 Y CB 2.239 40.494 38.460 -0.341 0.000 1.192 24 Y HN 0.689 nan 8.280 nan 0.000 0.458 25 V N 0.268 120.189 119.914 0.012 0.000 2.630 25 V HA 0.587 4.704 4.120 -0.005 0.000 0.305 25 V C -1.006 175.023 176.094 -0.109 0.000 1.046 25 V CA -1.196 61.169 62.300 0.107 0.000 0.934 25 V CB 1.136 33.107 31.823 0.247 0.000 1.003 25 V HN 0.655 nan 8.190 nan 0.000 0.451 29 L N 4.544 125.823 121.223 0.093 0.000 2.261 29 L HA 0.741 5.078 4.340 -0.005 0.000 0.289 29 L C -0.979 175.901 176.870 0.017 0.000 1.059 29 L CA -0.367 54.502 54.840 0.049 0.000 0.816 29 L CB 0.870 42.946 42.059 0.028 0.000 1.191 29 L HN 0.383 nan 8.230 nan 0.000 0.431 30 V N 5.633 125.563 119.914 0.027 0.000 2.347 30 V HA 0.372 4.489 4.120 -0.005 0.000 0.280 30 V C 0.117 176.157 176.094 -0.089 0.000 1.021 30 V CA -0.806 61.428 62.300 -0.110 0.000 0.847 30 V CB 1.154 32.934 31.823 -0.071 0.000 0.990 30 V HN 0.680 nan 8.190 nan 0.000 0.444 31 K N 4.315 124.612 120.400 -0.172 0.000 2.234 31 K HA 0.350 4.667 4.320 -0.005 0.000 0.277 31 K C -0.970 175.486 176.600 -0.240 0.000 1.038 31 K CA -0.488 55.753 56.287 -0.076 0.000 0.888 31 K CB 0.808 33.313 32.500 0.008 0.000 1.091 31 K HN 0.593 nan 8.250 nan 0.000 0.467 32 W N 2.237 123.513 121.300 -0.041 0.000 2.181 32 W HA 0.083 4.740 4.660 -0.005 0.000 0.415 32 W C 1.822 178.231 176.519 -0.184 0.000 1.689 32 W CA -0.251 57.031 57.345 -0.105 0.000 1.859 32 W CB 0.333 29.732 29.460 -0.102 0.000 1.425 32 W HN 0.577 nan 8.180 nan 0.000 0.713 33 Q N 0.846 120.575 119.800 -0.117 0.000 2.135 33 Q HA -0.213 4.124 4.340 -0.005 0.000 0.204 33 Q C 0.830 176.740 176.000 -0.150 0.000 0.981 33 Q CA 2.182 57.722 55.803 -0.437 0.000 0.856 33 Q CB -1.221 26.904 28.738 -1.021 0.000 0.902 33 Q HN 0.685 nan 8.270 nan 0.000 0.425 34 D N 1.031 121.399 120.400 -0.054 0.000 2.324 34 D HA 0.015 4.652 4.640 -0.005 0.000 0.235 34 D C 0.912 177.222 176.300 0.018 0.000 1.095 34 D CA 0.113 54.104 54.000 -0.015 0.000 0.871 34 D CB -0.380 40.412 40.800 -0.014 0.000 0.906 34 D HN 0.460 nan 8.370 nan 0.000 0.522 35 L N -1.012 120.230 121.223 0.031 0.000 4.884 35 L HA -0.266 4.071 4.340 -0.005 0.000 0.430 35 L C 0.590 177.501 176.870 0.068 0.000 1.087 35 L CA 0.628 55.494 54.840 0.043 0.000 1.033 35 L CB -2.785 39.289 42.059 0.025 0.000 2.030 35 L HN 0.275 nan 8.230 nan 0.000 0.762 36 S N 0.173 115.930 115.700 0.095 0.000 2.579 36 S HA 0.474 4.941 4.470 -0.005 0.000 0.275 36 S C 0.062 174.776 174.600 0.190 0.000 1.345 36 S CA -0.214 58.054 58.200 0.113 0.000 1.031 36 S CB 1.841 65.089 63.200 0.080 0.000 0.892 36 S HN 0.305 nan 8.310 nan 0.000 0.529 37 E N 0.770 121.065 120.200 0.158 0.000 2.275 37 E HA 0.467 4.814 4.350 -0.005 0.000 0.270 37 E C -1.177 175.520 176.600 0.161 0.000 0.882 37 E CA -0.742 55.758 56.400 0.167 0.000 0.758 37 E CB 2.091 31.851 29.700 0.099 0.000 1.195 37 E HN 0.624 nan 8.360 nan 0.000 0.419 38 K N 1.104 121.626 120.400 0.202 0.000 2.426 38 K HA 0.512 4.829 4.320 -0.005 0.000 0.251 38 K C -1.099 175.582 176.600 0.135 0.000 0.941 38 K CA -0.831 55.555 56.287 0.165 0.000 0.808 38 K CB 2.575 35.196 32.500 0.202 0.000 1.265 38 K HN 0.139 nan 8.250 nan 0.000 0.432 39 V N 2.736 122.702 119.914 0.087 0.000 2.439 39 V HA 0.341 4.458 4.120 -0.005 0.000 0.282 39 V C -0.194 175.899 176.094 -0.001 0.000 1.039 39 V CA -0.684 61.612 62.300 -0.005 0.000 0.913 39 V CB 1.265 33.026 31.823 -0.102 0.000 0.983 39 V HN 0.584 nan 8.190 nan 0.000 0.460 40 V N 2.788 122.691 119.914 -0.018 0.000 2.769 40 V HA 0.697 4.814 4.120 -0.005 0.000 0.312 40 V C -1.465 174.610 176.094 -0.031 0.000 1.061 40 V CA -0.893 61.450 62.300 0.071 0.000 0.931 40 V CB 1.871 33.781 31.823 0.146 0.000 1.010 40 V HN 0.637 nan 8.190 nan 0.000 0.433 41 Y N 3.146 123.539 120.300 0.154 0.000 2.328 41 Y HA 0.845 5.392 4.550 -0.005 0.000 0.336 41 Y C 0.365 176.360 175.900 0.158 0.000 0.960 41 Y CA -0.737 57.460 58.100 0.162 0.000 1.134 41 Y CB 1.794 40.313 38.460 0.099 0.000 1.166 41 Y HN 0.530 nan 8.280 nan 0.000 0.464 42 R N 2.800 123.535 120.500 0.391 0.000 2.574 42 R HA 0.461 4.798 4.340 -0.005 0.000 0.288 42 R C -0.652 175.922 176.300 0.456 0.000 1.004 42 R CA -1.072 55.222 56.100 0.323 0.000 0.895 42 R CB 2.329 32.758 30.300 0.214 0.000 1.191 42 R HN 0.767 nan 8.270 nan 0.000 0.444 43 R N 0.979 121.702 120.500 0.372 0.000 2.582 43 R HA 0.155 4.492 4.340 -0.005 0.000 0.271 43 R C 1.085 177.660 176.300 0.458 0.000 1.078 43 R CA -0.347 56.008 56.100 0.424 0.000 1.127 43 R CB 0.399 30.874 30.300 0.290 0.000 1.038 43 R HN 0.463 nan 8.270 nan 0.000 0.500 44 F N 1.477 121.645 119.950 0.363 0.000 2.216 44 F HA -0.198 4.326 4.527 -0.005 0.000 0.300 44 F C 1.946 177.877 175.800 0.218 0.000 1.085 44 F CA 1.805 59.947 58.000 0.237 0.000 1.326 44 F CB -0.085 38.996 39.000 0.135 0.000 1.027 44 F HN 0.510 nan 8.300 nan 0.000 0.497 45 T N -0.051 114.625 114.554 0.203 0.000 2.746 45 T HA -0.200 4.146 4.350 -0.005 0.000 0.267 45 T C 1.754 176.514 174.700 0.100 0.000 1.039 45 T CA 1.827 64.003 62.100 0.126 0.000 1.142 45 T CB -0.251 68.706 68.868 0.149 0.000 0.866 45 T HN 0.388 nan 8.240 nan 0.000 0.444 46 E N 0.421 120.712 120.200 0.153 0.000 2.106 46 E HA -0.037 4.310 4.350 -0.005 0.000 0.192 46 E C 2.137 178.829 176.600 0.153 0.000 0.984 46 E CA 0.851 57.383 56.400 0.219 0.000 0.806 46 E CB -0.219 29.677 29.700 0.326 0.000 0.750 46 E HN 0.496 nan 8.360 nan 0.000 0.458 47 I N 0.131 120.744 120.570 0.073 0.000 2.252 47 I HA -0.270 3.897 4.170 -0.005 0.000 0.245 47 I C 2.316 178.310 176.117 -0.206 0.000 1.102 47 I CA 1.010 62.236 61.300 -0.124 0.000 1.385 47 I CB -0.248 37.680 38.000 -0.120 0.000 1.064 47 I HN 0.118 nan 8.210 nan 0.000 0.414 48 Y N 1.976 122.010 120.300 -0.442 0.000 2.181 48 Y HA -0.223 4.325 4.550 -0.003 0.000 0.288 48 Y C 2.565 178.417 175.900 -0.081 0.000 1.146 48 Y CA 1.526 59.439 58.100 -0.312 0.000 1.164 48 Y CB -0.057 38.188 38.460 -0.358 0.000 0.982 48 Y HN 0.111 nan 8.280 nan 0.000 0.515 49 E N -0.459 119.720 120.200 -0.036 0.000 2.110 49 E HA -0.233 4.114 4.350 -0.005 0.000 0.193 49 E C 2.118 178.653 176.600 -0.108 0.000 0.988 49 E CA 1.324 57.690 56.400 -0.057 0.000 0.804 49 E CB -0.898 28.826 29.700 0.040 0.000 0.745 49 E HN 0.599 nan 8.360 nan 0.000 0.458 50 F N 1.457 121.231 119.950 -0.292 0.000 2.134 50 F HA -0.235 4.291 4.527 -0.001 0.000 0.299 50 F C 2.470 178.185 175.800 -0.141 0.000 1.097 50 F CA 2.023 59.805 58.000 -0.365 0.000 1.264 50 F CB -0.436 37.826 39.000 -1.231 0.000 1.001 50 F HN 0.089 nan 8.300 nan 0.000 0.479 51 H N 0.571 119.375 119.070 -0.443 0.000 2.321 51 H HA -0.103 4.451 4.556 -0.003 0.000 0.300 51 H C 2.169 177.240 175.328 -0.428 0.000 1.087 51 H CA 2.396 58.190 56.048 -0.423 0.000 1.319 51 H CB -0.282 29.269 29.762 -0.353 0.000 1.379 51 H HN 0.261 nan 8.280 nan 0.000 0.501 52 K N -0.868 119.223 120.400 -0.515 0.000 2.097 52 K HA -0.097 4.220 4.320 -0.005 0.000 0.206 52 K C 2.179 178.557 176.600 -0.370 0.000 1.049 52 K CA 1.660 57.664 56.287 -0.471 0.000 0.933 52 K CB -0.055 32.227 32.500 -0.365 0.000 0.717 52 K HN 0.324 nan 8.250 nan 0.000 0.442 53 T N 1.934 116.282 114.554 -0.344 0.000 2.821 53 T HA -0.109 4.238 4.350 -0.005 0.000 0.267 53 T C 1.750 176.222 174.700 -0.380 0.000 1.046 53 T CA 0.752 62.635 62.100 -0.361 0.000 1.139 53 T CB -0.158 68.452 68.868 -0.431 0.000 0.871 53 T HN 0.057 nan 8.240 nan 0.000 0.454 54 L N 1.219 122.212 121.223 -0.383 0.000 2.012 54 L HA -0.076 4.261 4.340 -0.005 0.000 0.210 54 L C 2.269 179.062 176.870 -0.129 0.000 1.073 54 L CA 1.864 56.569 54.840 -0.224 0.000 0.748 54 L CB -0.402 41.414 42.059 -0.404 0.000 0.891 54 L HN 0.096 nan 8.230 nan 0.000 0.431 55 K N -0.506 119.726 120.400 -0.279 0.000 2.063 55 K HA -0.137 4.180 4.320 -0.005 0.000 0.208 55 K C 0.845 177.354 176.600 -0.153 0.000 1.048 55 K CA 1.003 57.164 56.287 -0.210 0.000 0.928 55 K CB -0.189 32.126 32.500 -0.309 0.000 0.713 55 K HN 0.486 nan 8.250 nan 0.000 0.442 59 P HA -0.136 nan 4.420 nan 0.000 0.216 59 P C 1.757 179.064 177.300 0.012 0.000 1.150 59 P CA 1.409 64.504 63.100 -0.008 0.000 0.837 59 P CB 0.535 32.215 31.700 -0.033 0.000 0.786 60 I N -0.363 120.226 120.570 0.031 0.000 2.163 60 I HA -0.209 3.958 4.170 -0.005 0.000 0.240 60 I C 2.037 178.163 176.117 0.015 0.000 1.081 60 I CA 1.705 63.017 61.300 0.021 0.000 1.353 60 I CB -0.934 37.081 38.000 0.025 0.000 1.054 60 I HN -0.140 nan 8.210 nan 0.000 0.407 61 E N 0.264 120.482 120.200 0.031 0.000 2.338 61 E HA -0.045 4.302 4.350 -0.005 0.000 0.197 61 E C 1.928 178.510 176.600 -0.030 0.000 1.007 61 E CA 0.929 57.321 56.400 -0.012 0.000 0.849 61 E CB -0.217 29.453 29.700 -0.050 0.000 0.774 61 E HN 0.479 nan 8.360 nan 0.000 0.506 62 A N -0.261 122.550 122.820 -0.015 0.000 2.275 62 A HA 0.382 4.699 4.320 -0.005 0.000 0.212 62 A C 1.694 179.255 177.584 -0.038 0.000 1.201 62 A CA 0.554 52.562 52.037 -0.048 0.000 0.843 62 A CB -0.416 18.551 19.000 -0.055 0.000 0.873 62 A HN 0.253 nan 8.150 nan 0.000 0.492 63 G N -1.623 107.167 108.800 -0.018 0.000 2.168 63 G HA2 -0.142 3.815 3.960 -0.005 0.000 0.257 63 G HA3 -0.142 3.815 3.960 -0.005 0.000 0.257 63 G C 1.020 175.922 174.900 0.004 0.000 0.997 63 G CA 0.812 45.910 45.100 -0.002 0.000 0.708 63 G HN 1.380 nan 8.290 nan 0.000 0.520 64 A N -0.797 122.020 122.820 -0.005 0.000 2.021 64 A HA 0.488 4.805 4.320 -0.005 0.000 0.216 64 A C 2.269 179.851 177.584 -0.002 0.000 1.163 64 A CA 1.470 53.504 52.037 -0.004 0.000 0.676 64 A CB -0.078 18.912 19.000 -0.017 0.000 0.818 64 A HN 0.585 nan 8.150 nan 0.000 0.453 65 I N -0.666 119.902 120.570 -0.003 0.000 2.244 65 I HA -0.064 4.103 4.170 -0.005 0.000 0.231 65 I C 0.699 176.818 176.117 0.003 0.000 1.065 65 I CA 0.656 61.956 61.300 -0.001 0.000 1.358 65 I CB -0.239 37.759 38.000 -0.003 0.000 1.130 65 I HN 0.289 nan 8.210 nan 0.000 0.411 66 N N 1.174 119.877 118.700 0.005 0.000 2.501 66 N HA 0.190 4.927 4.740 -0.005 0.000 0.245 66 N C -2.040 173.477 175.510 0.013 0.000 0.974 66 N CA -2.167 50.887 53.050 0.008 0.000 0.941 66 N CB 1.469 39.960 38.487 0.006 0.000 1.122 66 N HN -0.148 nan 8.380 nan 0.000 0.507 67 P HA -0.153 nan 4.420 nan 0.000 0.217 67 P C 0.491 177.811 177.300 0.034 0.000 1.148 67 P CA 1.205 64.324 63.100 0.031 0.000 0.834 67 P CB 0.398 32.120 31.700 0.036 0.000 0.783 68 E N -1.246 118.969 120.200 0.024 0.000 2.274 68 E HA -0.057 4.290 4.350 -0.005 0.000 0.194 68 E C 0.975 177.585 176.600 0.017 0.000 0.996 68 E CA 0.682 57.096 56.400 0.023 0.000 0.840 68 E CB -0.898 28.812 29.700 0.016 0.000 0.772 68 E HN 0.320 nan 8.360 nan 0.000 0.491 69 N N 0.951 119.658 118.700 0.011 0.000 2.370 69 N HA -0.014 4.723 4.740 -0.005 0.000 0.198 69 N C 0.214 175.722 175.510 -0.003 0.000 1.156 69 N CA 0.049 53.101 53.050 0.003 0.000 0.839 69 N CB -0.006 38.481 38.487 0.000 0.000 0.989 69 N HN 0.043 nan 8.380 nan 0.000 0.468 70 R N 1.412 121.914 120.500 0.003 0.000 2.401 70 R HA 0.103 4.440 4.340 -0.005 0.000 0.299 70 R C 1.123 177.409 176.300 -0.024 0.000 1.064 70 R CA 0.148 56.239 56.100 -0.015 0.000 1.000 70 R CB 0.257 30.551 30.300 -0.010 0.000 0.973 70 R HN 0.253 nan 8.270 nan 0.000 0.438 71 I N 1.856 122.395 120.570 -0.051 0.000 4.323 71 I HA 0.246 4.413 4.170 -0.005 0.000 0.328 71 I C 0.127 176.190 176.117 -0.090 0.000 1.310 71 I CA -0.415 60.849 61.300 -0.060 0.000 1.186 71 I CB 0.442 38.403 38.000 -0.065 0.000 1.130 71 I HN 0.383 nan 8.210 nan 0.000 0.411 72 I N 5.255 125.758 120.570 -0.111 0.000 2.618 72 I HA 0.164 4.331 4.170 -0.005 0.000 0.284 72 I C -1.851 174.196 176.117 -0.117 0.000 1.146 72 I CA -1.404 59.825 61.300 -0.118 0.000 1.425 72 I CB 0.393 38.329 38.000 -0.107 0.000 1.383 72 I HN -0.007 nan 8.210 nan 0.000 0.562 73 P HA 0.041 nan 4.420 nan 0.000 0.272 73 P C -0.709 176.684 177.300 0.155 0.000 1.223 73 P CA 0.080 63.187 63.100 0.012 0.000 0.784 73 P CB 0.395 32.049 31.700 -0.077 0.000 0.923 74 H N 0.854 120.073 119.070 0.248 0.000 2.562 74 H HA 0.386 4.939 4.556 -0.004 0.000 0.352 74 H C -0.276 175.185 175.328 0.221 0.000 1.125 74 H CA -0.127 56.072 56.048 0.251 0.000 1.379 74 H CB 1.171 31.025 29.762 0.154 0.000 1.464 74 H HN 0.264 nan 8.280 nan 0.000 0.563 75 L N 4.582 125.916 121.223 0.184 0.000 2.476 75 L HA 0.340 4.677 4.340 -0.005 0.000 0.269 75 L C -2.576 174.450 176.870 0.260 0.000 0.965 75 L CA -1.668 53.188 54.840 0.027 0.000 0.845 75 L CB 1.808 43.483 42.059 -0.640 0.000 1.259 75 L HN 0.385 nan 8.230 nan 0.000 0.403 76 P HA 0.309 nan 4.420 nan 0.000 0.268 76 P C -0.771 176.793 177.300 0.440 0.000 1.205 76 P CA -0.216 63.080 63.100 0.326 0.000 0.771 76 P CB 0.663 32.431 31.700 0.114 0.000 0.858 77 A N 5.581 128.611 122.820 0.350 0.000 2.483 77 A HA 0.213 4.530 4.320 -0.005 0.000 0.238 77 A C -1.173 176.405 177.584 -0.009 0.000 1.070 77 A CA -0.767 51.169 52.037 -0.168 0.000 0.770 77 A CB -0.870 18.086 19.000 -0.073 0.000 1.008 77 A HN 0.430 nan 8.150 nan 0.000 0.497 78 P HA -0.247 nan 4.420 nan 0.000 0.217 78 P C 1.166 178.489 177.300 0.039 0.000 1.148 78 P CA 2.114 65.337 63.100 0.203 0.000 0.834 78 P CB -0.001 31.773 31.700 0.124 0.000 0.783 79 K N -1.553 118.738 120.400 -0.181 0.000 2.360 79 K HA -0.143 4.174 4.320 -0.005 0.000 0.201 79 K C 1.497 177.866 176.600 -0.384 0.000 1.046 79 K CA 1.186 57.287 56.287 -0.310 0.000 0.945 79 K CB -1.120 31.092 32.500 -0.480 0.000 0.750 79 K HN 0.243 nan 8.250 nan 0.000 0.464 80 W N 0.536 121.681 121.300 -0.259 0.000 2.937 80 W HA 0.196 4.852 4.660 -0.006 0.000 0.245 80 W C -0.266 175.875 176.519 -0.630 0.000 1.306 80 W CA -0.640 56.426 57.345 -0.466 0.000 1.470 80 W CB 0.145 29.240 29.460 -0.609 0.000 1.132 80 W HN -0.136 nan 8.180 nan 0.000 0.675 81 F N 1.981 121.950 119.950 0.032 0.000 2.403 81 F HA 0.253 4.776 4.527 -0.006 0.000 0.355 81 F C -0.050 175.715 175.800 -0.058 0.000 1.119 81 F CA -1.147 56.820 58.000 -0.056 0.000 1.007 81 F CB 0.840 39.724 39.000 -0.193 0.000 1.194 81 F HN -0.209 nan 8.300 nan 0.000 0.443 82 D N 0.901 121.369 120.400 0.113 0.000 2.752 82 D HA 0.745 5.382 4.640 -0.005 0.000 0.313 82 D C 0.115 176.437 176.300 0.037 0.000 1.225 82 D CA -0.438 53.595 54.000 0.055 0.000 0.976 82 D CB 1.156 41.968 40.800 0.021 0.000 1.443 82 D HN 0.835 nan 8.370 nan 0.000 0.515 83 G N -0.438 108.376 108.800 0.023 0.000 2.725 83 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.220 83 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.220 83 G C 0.467 175.368 174.900 0.002 0.000 1.357 83 G CA 0.376 45.485 45.100 0.014 0.000 0.866 83 G HN 0.963 nan 8.290 nan 0.000 0.548 84 Q N -0.607 119.192 119.800 -0.002 0.000 2.432 84 Q HA 0.153 4.490 4.340 -0.005 0.000 0.205 84 Q C 1.779 177.746 176.000 -0.056 0.000 0.945 84 Q CA 1.108 56.905 55.803 -0.010 0.000 0.924 84 Q CB 0.156 28.900 28.738 0.011 0.000 1.016 84 Q HN 0.591 nan 8.270 nan 0.000 0.503 85 R N -0.037 120.424 120.500 -0.064 0.000 2.552 85 R HA 0.346 4.683 4.340 -0.005 0.000 0.314 85 R C 1.436 177.637 176.300 -0.164 0.000 1.041 85 R CA 0.413 56.446 56.100 -0.110 0.000 1.076 85 R CB 0.540 30.810 30.300 -0.049 0.000 1.290 85 R HN 0.280 nan 8.270 nan 0.000 0.563 86 A N 1.293 124.011 122.820 -0.170 0.000 1.908 86 A HA -0.202 4.115 4.320 -0.005 0.000 0.218 86 A C 2.316 179.673 177.584 -0.378 0.000 1.181 86 A CA 2.007 53.944 52.037 -0.168 0.000 0.627 86 A CB -0.460 18.486 19.000 -0.091 0.000 0.818 86 A HN 0.415 nan 8.150 nan 0.000 0.445 87 A N -0.260 122.161 122.820 -0.664 0.000 1.877 87 A HA -0.162 4.155 4.320 -0.005 0.000 0.216 87 A C 1.893 178.979 177.584 -0.829 0.000 1.186 87 A CA 1.982 53.383 52.037 -1.061 0.000 0.620 87 A CB -0.566 17.074 19.000 -2.266 0.000 0.822 87 A HN 0.533 nan 8.150 nan 0.000 0.443 88 E N 0.417 120.238 120.200 -0.632 0.000 2.110 88 E HA -0.135 4.212 4.350 -0.005 0.000 0.193 88 E C 1.783 178.314 176.600 -0.116 0.000 0.988 88 E CA 1.286 57.584 56.400 -0.171 0.000 0.804 88 E CB -0.200 29.483 29.700 -0.029 0.000 0.745 88 E HN 0.551 nan 8.360 nan 0.000 0.458 89 N N 0.454 119.054 118.700 -0.167 0.000 2.309 89 N HA -0.077 4.660 4.740 -0.005 0.000 0.182 89 N C 1.248 176.644 175.510 -0.190 0.000 1.018 89 N CA 0.680 53.687 53.050 -0.072 0.000 0.876 89 N CB -0.003 38.523 38.487 0.067 0.000 0.972 89 N HN 0.154 nan 8.380 nan 0.000 0.434 90 R N 0.614 120.793 120.500 -0.536 0.000 2.276 90 R HA 0.066 4.403 4.340 -0.005 0.000 0.203 90 R C 1.719 177.780 176.300 -0.398 0.000 1.017 90 R CA 0.334 55.915 56.100 -0.865 0.000 1.010 90 R CB 0.001 29.522 30.300 -1.298 0.000 0.900 90 R HN 0.433 nan 8.270 nan 0.000 0.469 91 Q N -0.065 119.637 119.800 -0.164 0.000 2.050 91 Q HA -0.101 4.236 4.340 -0.005 0.000 0.202 91 Q C 2.246 178.244 176.000 -0.004 0.000 0.980 91 Q CA 1.564 57.346 55.803 -0.035 0.000 0.840 91 Q CB -0.207 28.578 28.738 0.078 0.000 0.898 91 Q HN 0.455 nan 8.270 nan 0.000 0.424 92 G N 0.159 108.967 108.800 0.012 0.000 2.422 92 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.218 92 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.218 92 G C 1.373 176.313 174.900 0.067 0.000 1.146 92 G CA 1.308 46.434 45.100 0.044 0.000 0.769 92 G HN 0.264 nan 8.290 nan 0.000 0.547 93 T N 1.280 115.872 114.554 0.065 0.000 2.746 93 T HA -0.027 4.320 4.350 -0.005 0.000 0.267 93 T C 2.390 177.180 174.700 0.148 0.000 1.039 93 T CA 0.862 63.035 62.100 0.121 0.000 1.142 93 T CB -0.164 68.800 68.868 0.161 0.000 0.866 93 T HN 0.142 nan 8.240 nan 0.000 0.444 94 L N 0.500 121.776 121.223 0.087 0.000 2.109 94 L HA -0.061 4.276 4.340 -0.005 0.000 0.207 94 L C 2.928 179.938 176.870 0.234 0.000 1.086 94 L CA 0.991 55.936 54.840 0.175 0.000 0.760 94 L CB -0.877 41.231 42.059 0.082 0.000 0.910 94 L HN 0.269 nan 8.230 nan 0.000 0.437 95 T N -0.722 113.920 114.554 0.147 0.000 2.652 95 T HA -0.266 4.081 4.350 -0.005 0.000 0.267 95 T C 1.773 176.551 174.700 0.131 0.000 1.039 95 T CA 1.675 63.850 62.100 0.125 0.000 1.153 95 T CB -0.121 68.795 68.868 0.081 0.000 0.863 95 T HN 0.287 nan 8.240 nan 0.000 0.428 96 E N -0.471 119.811 120.200 0.137 0.000 2.110 96 E HA -0.115 4.232 4.350 -0.005 0.000 0.193 96 E C 1.859 178.554 176.600 0.158 0.000 0.988 96 E CA 0.751 57.228 56.400 0.129 0.000 0.804 96 E CB -0.198 29.580 29.700 0.129 0.000 0.745 96 E HN 0.566 nan 8.360 nan 0.000 0.458 97 Y N 0.101 120.456 120.300 0.091 0.000 2.128 97 Y HA -0.329 4.218 4.550 -0.006 0.000 0.284 97 Y C 2.226 178.171 175.900 0.075 0.000 1.154 97 Y CA 1.640 59.799 58.100 0.099 0.000 1.149 97 Y CB -0.424 38.112 38.460 0.127 0.000 0.976 97 Y HN 0.157 nan 8.280 nan 0.000 0.505 98 C N -0.274 119.135 119.300 0.181 0.000 2.429 98 C HA -0.178 4.279 4.460 -0.005 0.000 0.277 98 C C 3.090 178.027 174.990 -0.087 0.000 1.262 98 C CA 1.529 60.558 59.018 0.018 0.000 1.733 98 C CB -1.504 26.264 27.740 0.046 0.000 2.010 98 C HN 0.784 nan 8.230 nan 0.000 0.483 99 S N 0.303 115.986 115.700 -0.029 0.000 2.371 99 S HA -0.160 4.307 4.470 -0.005 0.000 0.224 99 S C 1.616 176.186 174.600 -0.050 0.000 1.029 99 S CA 2.071 60.258 58.200 -0.022 0.000 0.978 99 S CB -1.077 62.143 63.200 0.034 0.000 0.833 99 S HN 0.594 nan 8.310 nan 0.000 0.466 100 T N 2.751 117.266 114.554 -0.064 0.000 2.684 100 T HA 0.053 4.400 4.350 -0.005 0.000 0.267 100 T C 0.952 175.562 174.700 -0.150 0.000 1.036 100 T CA 0.835 62.880 62.100 -0.091 0.000 1.148 100 T CB -0.705 68.112 68.868 -0.086 0.000 0.863 100 T HN 0.197 nan 8.240 nan 0.000 0.436 104 L N 2.515 123.675 121.223 -0.104 0.000 2.439 104 L HA 0.540 4.877 4.340 -0.005 0.000 0.261 104 L C -2.111 174.684 176.870 -0.126 0.000 1.153 104 L CA -2.268 52.496 54.840 -0.126 0.000 0.808 104 L CB 0.048 42.006 42.059 -0.168 0.000 1.126 104 L HN 0.051 nan 8.230 nan 0.000 0.460 105 P HA -0.030 nan 4.420 nan 0.000 0.266 105 P C 0.704 177.918 177.300 -0.143 0.000 1.193 105 P CA -0.103 62.924 63.100 -0.122 0.000 0.770 105 P CB 0.331 31.963 31.700 -0.114 0.000 0.836 106 T N -0.194 114.287 114.554 -0.122 0.000 2.803 106 T HA -0.241 4.106 4.350 -0.005 0.000 0.269 106 T C 1.641 176.277 174.700 -0.106 0.000 1.052 106 T CA 1.152 63.177 62.100 -0.124 0.000 1.136 106 T CB -0.546 68.237 68.868 -0.141 0.000 0.864 106 T HN 0.416 nan 8.240 nan 0.000 0.467 107 K N 0.952 121.291 120.400 -0.102 0.000 2.144 107 K HA -0.162 4.155 4.320 -0.005 0.000 0.209 107 K C 2.033 178.538 176.600 -0.159 0.000 1.047 107 K CA 1.883 58.129 56.287 -0.069 0.000 0.927 107 K CB -0.297 32.169 32.500 -0.056 0.000 0.716 107 K HN 0.568 nan 8.250 nan 0.000 0.454 108 I N -0.278 120.083 120.570 -0.348 0.000 2.899 108 I HA -0.145 4.022 4.170 -0.005 0.000 0.257 108 I C 2.264 178.264 176.117 -0.196 0.000 1.115 108 I CA 0.621 61.605 61.300 -0.526 0.000 1.451 108 I CB -0.110 37.435 38.000 -0.759 0.000 1.251 108 I HN 0.140 nan 8.210 nan 0.000 0.456 109 S N 1.506 117.115 115.700 -0.152 0.000 2.442 109 S HA -0.079 4.388 4.470 -0.005 0.000 0.236 109 S C 1.584 176.170 174.600 -0.024 0.000 1.007 109 S CA 0.690 58.840 58.200 -0.083 0.000 0.965 109 S CB -0.334 62.805 63.200 -0.103 0.000 0.773 109 S HN 0.443 nan 8.310 nan 0.000 0.504 110 R N 0.897 121.392 120.500 -0.008 0.000 2.662 110 R HA 0.304 4.641 4.340 -0.005 0.000 0.396 110 R C 0.199 176.574 176.300 0.126 0.000 1.096 110 R CA -0.089 56.051 56.100 0.067 0.000 1.081 110 R CB -0.280 30.033 30.300 0.021 0.000 1.382 110 R HN 0.576 nan 8.270 nan 0.000 0.580 111 C N -0.379 119.009 119.300 0.146 0.000 2.662 111 C HA 0.293 4.750 4.460 -0.005 0.000 0.420 111 C C -0.984 174.161 174.990 0.259 0.000 1.314 111 C CA -1.608 57.548 59.018 0.230 0.000 1.963 111 C CB 1.374 29.333 27.740 0.365 0.000 2.686 111 C HN 0.175 nan 8.230 nan 0.000 0.609 112 P HA -0.196 nan 4.420 nan 0.000 0.217 112 P C 1.459 178.938 177.300 0.298 0.000 1.148 112 P CA 2.145 65.392 63.100 0.244 0.000 0.828 112 P CB -0.260 31.554 31.700 0.190 0.000 0.783 113 H N -0.423 118.781 119.070 0.223 0.000 2.293 113 H HA -0.117 4.436 4.556 -0.005 0.000 0.300 113 H C 1.877 177.448 175.328 0.404 0.000 1.082 113 H CA 1.574 57.775 56.048 0.255 0.000 1.308 113 H CB -1.098 28.772 29.762 0.181 0.000 1.375 113 H HN -0.007 nan 8.280 nan 0.000 0.495 114 L N -0.316 121.085 121.223 0.295 0.000 1.994 114 L HA -0.138 4.199 4.340 -0.005 0.000 0.208 114 L C 2.351 179.421 176.870 0.334 0.000 1.071 114 L CA 1.420 56.482 54.840 0.370 0.000 0.745 114 L CB -0.358 41.935 42.059 0.390 0.000 0.892 114 L HN 0.344 nan 8.230 nan 0.000 0.431 115 L N -0.289 121.116 121.223 0.303 0.000 2.043 115 L HA -0.309 4.028 4.340 -0.005 0.000 0.212 115 L C 2.199 179.301 176.870 0.387 0.000 1.075 115 L CA 2.002 57.052 54.840 0.350 0.000 0.752 115 L CB -0.813 41.471 42.059 0.374 0.000 0.891 115 L HN 0.416 nan 8.230 nan 0.000 0.432 116 D N -0.430 120.146 120.400 0.293 0.000 2.117 116 D HA -0.245 4.392 4.640 -0.005 0.000 0.197 116 D C 2.009 178.400 176.300 0.151 0.000 0.987 116 D CA 0.890 55.026 54.000 0.226 0.000 0.829 116 D CB -0.019 40.911 40.800 0.217 0.000 0.961 116 D HN 0.179 nan 8.370 nan 0.000 0.460 117 F N -0.164 119.733 119.950 -0.088 0.000 2.126 117 F HA -0.125 4.400 4.527 -0.003 0.000 0.299 117 F C 1.313 176.819 175.800 -0.491 0.000 1.096 117 F CA 1.341 59.114 58.000 -0.378 0.000 1.255 117 F CB -0.280 38.246 39.000 -0.789 0.000 0.997 117 F HN 0.004 nan 8.300 nan 0.000 0.479 118 F N 0.224 120.107 119.950 -0.111 0.000 2.765 118 F HA 0.166 4.689 4.527 -0.007 0.000 0.302 118 F C 0.978 176.864 175.800 0.143 0.000 1.111 118 F CA -0.127 57.798 58.000 -0.124 0.000 1.359 118 F CB -0.467 38.437 39.000 -0.159 0.000 1.097 118 F HN -0.350 nan 8.300 nan 0.000 0.577 119 K N 0.783 121.381 120.400 0.330 0.000 2.355 119 K HA 0.192 4.509 4.320 -0.005 0.000 0.270 119 K C 0.108 176.778 176.600 0.117 0.000 1.003 119 K CA -0.377 56.076 56.287 0.277 0.000 0.957 119 K CB 1.071 33.659 32.500 0.147 0.000 0.939 119 K HN -0.211 nan 8.250 nan 0.000 0.482 120 V N 3.868 123.840 119.914 0.096 0.000 2.644 120 V HA -0.100 4.017 4.120 -0.005 0.000 0.305 120 V C 0.839 176.950 176.094 0.029 0.000 1.053 120 V CA 0.666 63.005 62.300 0.064 0.000 1.186 120 V CB 0.076 31.927 31.823 0.047 0.000 0.895 120 V HN 0.654 nan 8.190 nan 0.000 0.490 121 R N 4.848 125.366 120.500 0.031 0.000 2.528 121 R HA 0.425 4.762 4.340 -0.005 0.000 0.271 121 R C -2.204 174.105 176.300 0.016 0.000 1.056 121 R CA -1.492 54.618 56.100 0.016 0.000 1.117 121 R CB 0.345 30.651 30.300 0.011 0.000 1.085 121 R HN 0.534 nan 8.270 nan 0.000 0.530 122 P HA 0.050 nan 4.420 nan 0.000 0.271 122 P C -0.838 176.467 177.300 0.008 0.000 1.218 122 P CA -0.191 62.913 63.100 0.007 0.000 0.780 122 P CB 0.437 32.141 31.700 0.007 0.000 0.901 123 D N 0.000 120.403 120.400 0.005 0.000 6.856 123 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 123 D CA 0.000 54.001 54.000 0.002 0.000 0.868 123 D CB 0.000 40.800 40.800 0.001 0.000 0.688 123 D HN 0.000 nan 8.370 nan 0.000 0.683