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 3nof_1_A DATA FIRST_RESID 7 DATA SEQUENCE SATIKVTDAS FATDVLSSNK PVLVDFWATW CGPSKMVAPV LEEIATERAT DATA SEQUENCE DLTVAKLDVD TNPETARNFQ VVSIPTLILF KDGQPVKRIV GAKGKAALLR DATA SEQUENCE ELSDVV 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.575 174.600 -0.042 0.000 1.055 7 S CA 0.000 58.171 58.200 -0.048 0.000 1.107 7 S CB 0.000 63.164 63.200 -0.060 0.000 0.593 8 A N 1.996 124.790 122.820 -0.044 0.000 2.195 8 A HA 0.351 4.671 4.320 0.000 0.000 0.210 8 A C 1.119 178.677 177.584 -0.043 0.000 1.165 8 A CA 1.129 53.142 52.037 -0.039 0.000 0.806 8 A CB -0.623 18.355 19.000 -0.036 0.000 0.847 8 A HN 1.187 nan 8.150 nan 0.000 0.482 9 T N -0.663 113.859 114.554 -0.053 0.000 2.874 9 T HA 0.584 4.934 4.350 0.000 0.000 0.281 9 T C 0.130 174.800 174.700 -0.049 0.000 0.994 9 T CA -0.418 61.649 62.100 -0.055 0.000 1.015 9 T CB 0.744 69.569 68.868 -0.072 0.000 1.028 9 T HN 0.575 nan 8.240 nan 0.000 0.523 10 I N -1.522 119.019 120.570 -0.049 0.000 2.562 10 I HA 0.636 4.806 4.170 0.000 0.000 0.301 10 I C -0.215 175.884 176.117 -0.029 0.000 1.003 10 I CA -1.416 59.860 61.300 -0.041 0.000 1.127 10 I CB 1.710 39.680 38.000 -0.050 0.000 1.304 10 I HN 0.666 nan 8.210 nan 0.000 0.446 11 K N 5.244 125.638 120.400 -0.010 0.000 2.201 11 K HA 0.625 4.945 4.320 0.000 0.000 0.278 11 K C -0.870 175.739 176.600 0.015 0.000 1.027 11 K CA -0.620 55.681 56.287 0.024 0.000 0.909 11 K CB 1.441 33.967 32.500 0.043 0.000 1.062 11 K HN 0.704 nan 8.250 nan 0.000 0.465 12 V N 0.256 120.185 119.914 0.026 0.000 2.960 12 V HA 0.717 4.837 4.120 0.000 0.000 0.315 12 V C -0.403 175.735 176.094 0.074 0.000 1.087 12 V CA -0.647 61.670 62.300 0.029 0.000 0.982 12 V CB 1.423 33.241 31.823 -0.009 0.000 1.039 12 V HN 0.966 nan 8.190 nan 0.000 0.437 13 T N -2.022 112.591 114.554 0.098 0.000 2.864 13 T HA 0.462 4.812 4.350 0.000 0.000 0.289 13 T C 0.261 175.030 174.700 0.114 0.000 1.082 13 T CA -0.287 61.859 62.100 0.078 0.000 1.009 13 T CB 1.807 70.704 68.868 0.049 0.000 1.234 13 T HN 0.551 nan 8.240 nan 0.000 0.526 14 D N 0.602 121.030 120.400 0.047 0.000 2.158 14 D HA -0.058 4.583 4.640 0.000 0.000 0.197 14 D C 2.198 178.546 176.300 0.080 0.000 0.995 14 D CA 1.802 55.821 54.000 0.031 0.000 0.846 14 D CB -0.551 40.247 40.800 -0.004 0.000 0.941 14 D HN 0.738 nan 8.370 nan 0.000 0.456 15 A N 0.318 123.176 122.820 0.063 0.000 2.014 15 A HA -0.073 4.247 4.320 0.000 0.000 0.218 15 A C 2.147 179.774 177.584 0.072 0.000 1.163 15 A CA 1.671 53.743 52.037 0.058 0.000 0.652 15 A CB -0.183 18.839 19.000 0.037 0.000 0.808 15 A HN 0.279 nan 8.150 nan 0.000 0.449 16 S N -2.286 113.466 115.700 0.085 0.000 2.540 16 S HA 0.125 4.595 4.470 0.000 0.000 0.218 16 S C 1.428 176.069 174.600 0.069 0.000 0.977 16 S CA 0.163 58.397 58.200 0.058 0.000 0.918 16 S CB -0.597 62.618 63.200 0.026 0.000 0.806 16 S HN 0.302 nan 8.310 nan 0.000 0.496 17 F N 3.186 123.114 119.950 -0.037 0.000 2.043 17 F HA -0.060 4.466 4.527 -0.001 0.000 0.297 17 F C 2.627 178.383 175.800 -0.074 0.000 1.121 17 F CA 1.594 59.556 58.000 -0.063 0.000 1.199 17 F CB -0.920 38.074 39.000 -0.009 0.000 0.968 17 F HN 0.347 nan 8.300 nan 0.000 0.478 18 A N -1.751 121.144 122.820 0.125 0.000 1.902 18 A HA -0.213 4.107 4.320 0.000 0.000 0.217 18 A C 2.225 179.775 177.584 -0.057 0.000 1.181 18 A CA 2.311 54.371 52.037 0.038 0.000 0.623 18 A CB -1.382 17.671 19.000 0.088 0.000 0.818 18 A HN 0.448 nan 8.150 nan 0.000 0.443 19 T N -1.448 113.080 114.554 -0.045 0.000 3.035 19 T HA -0.026 4.324 4.350 0.000 0.000 0.259 19 T C 1.269 175.908 174.700 -0.103 0.000 1.078 19 T CA 1.266 63.331 62.100 -0.059 0.000 1.132 19 T CB -0.339 68.512 68.868 -0.028 0.000 0.900 19 T HN 0.406 nan 8.240 nan 0.000 0.480 20 D N 0.146 120.459 120.400 -0.144 0.000 2.213 20 D HA 0.092 4.732 4.640 0.000 0.000 0.205 20 D C 1.875 178.010 176.300 -0.275 0.000 0.961 20 D CA 0.698 54.592 54.000 -0.176 0.000 0.853 20 D CB 0.333 41.034 40.800 -0.165 0.000 0.967 20 D HN 0.325 nan 8.370 nan 0.000 0.496 21 V N 0.054 119.705 119.914 -0.438 0.000 2.948 21 V HA 0.067 4.187 4.120 0.000 0.000 0.234 21 V C 2.281 178.078 176.094 -0.494 0.000 1.205 21 V CA 0.154 62.088 62.300 -0.610 0.000 1.234 21 V CB 0.061 31.141 31.823 -1.238 0.000 1.020 21 V HN 0.036 nan 8.190 nan 0.000 0.491 22 L N 0.243 121.200 121.223 -0.443 0.000 2.291 22 L HA -0.020 4.321 4.340 0.000 0.000 0.214 22 L C 1.913 178.727 176.870 -0.092 0.000 1.120 22 L CA 1.162 55.871 54.840 -0.219 0.000 0.799 22 L CB -0.349 41.670 42.059 -0.066 0.000 0.925 22 L HN 0.271 nan 8.230 nan 0.000 0.446 23 S N -1.284 114.353 115.700 -0.105 0.000 2.557 23 S HA 0.048 4.518 4.470 0.000 0.000 0.223 23 S C 0.838 175.404 174.600 -0.056 0.000 0.969 23 S CA -0.171 57.996 58.200 -0.054 0.000 0.927 23 S CB 0.203 63.376 63.200 -0.044 0.000 0.806 23 S HN 0.291 nan 8.310 nan 0.000 0.489 24 S N 3.279 118.930 115.700 -0.082 0.000 2.572 24 S HA 0.057 4.527 4.470 0.000 0.000 0.279 24 S C 1.213 175.795 174.600 -0.030 0.000 1.341 24 S CA -0.506 57.655 58.200 -0.064 0.000 1.043 24 S CB 0.311 63.460 63.200 -0.085 0.000 0.887 24 S HN 0.544 nan 8.310 nan 0.000 0.516 25 N N 3.019 121.705 118.700 -0.024 0.000 2.398 25 N HA 0.043 4.783 4.740 0.000 0.000 0.188 25 N C -0.105 175.401 175.510 -0.006 0.000 1.122 25 N CA 0.076 53.119 53.050 -0.011 0.000 0.866 25 N CB -0.318 38.163 38.487 -0.011 0.000 0.970 25 N HN 0.757 nan 8.380 nan 0.000 0.462 26 K N -1.483 118.911 120.400 -0.010 0.000 2.439 26 K HA 0.654 4.974 4.320 0.000 0.000 0.260 26 K C -3.299 173.304 176.600 0.004 0.000 1.032 26 K CA -2.060 54.225 56.287 -0.003 0.000 0.882 26 K CB 1.039 33.534 32.500 -0.008 0.000 1.420 26 K HN -0.285 nan 8.250 nan 0.000 0.455 27 P HA 0.128 nan 4.420 nan 0.000 0.271 27 P C -1.161 176.154 177.300 0.024 0.000 1.218 27 P CA -0.501 62.619 63.100 0.032 0.000 0.780 27 P CB 0.814 32.530 31.700 0.027 0.000 0.901 28 V N 3.884 123.834 119.914 0.059 0.000 2.531 28 V HA 0.280 4.400 4.120 0.000 0.000 0.301 28 V C -0.383 175.772 176.094 0.103 0.000 1.034 28 V CA -0.689 61.630 62.300 0.030 0.000 0.865 28 V CB 1.783 33.569 31.823 -0.061 0.000 0.995 28 V HN 0.335 nan 8.190 nan 0.000 0.424 29 L N 6.617 127.874 121.223 0.056 0.000 2.257 29 L HA 0.611 4.951 4.340 0.000 0.000 0.290 29 L C -0.375 176.535 176.870 0.066 0.000 1.044 29 L CA 0.224 55.111 54.840 0.078 0.000 0.810 29 L CB 1.399 43.481 42.059 0.039 0.000 1.193 29 L HN 0.467 nan 8.230 nan 0.000 0.425 30 V N 4.482 124.480 119.914 0.140 0.000 2.370 30 V HA 0.293 4.413 4.120 0.000 0.000 0.279 30 V C -0.443 175.700 176.094 0.081 0.000 1.029 30 V CA -0.659 61.674 62.300 0.055 0.000 0.870 30 V CB 1.453 33.326 31.823 0.082 0.000 0.984 30 V HN 0.712 nan 8.190 nan 0.000 0.451 31 D N 4.427 124.834 120.400 0.012 0.000 2.380 31 D HA 0.289 4.929 4.640 0.000 0.000 0.230 31 D C -0.638 175.715 176.300 0.088 0.000 1.154 31 D CA -0.288 53.773 54.000 0.101 0.000 0.859 31 D CB 0.429 41.274 40.800 0.074 0.000 1.045 31 D HN 0.262 nan 8.370 nan 0.000 0.495 32 F N 5.289 125.335 119.950 0.161 0.000 2.438 32 F HA 0.297 4.825 4.527 0.002 0.000 0.360 32 F C 0.317 176.183 175.800 0.111 0.000 1.118 32 F CA -0.531 57.535 58.000 0.109 0.000 1.164 32 F CB 0.344 39.385 39.000 0.068 0.000 1.131 32 F HN 0.285 nan 8.300 nan 0.000 0.527 33 W N 2.623 123.936 121.300 0.021 0.000 2.902 33 W HA 0.916 5.575 4.660 -0.001 0.000 0.346 33 W C -1.709 174.687 176.519 -0.205 0.000 1.139 33 W CA -1.896 55.390 57.345 -0.098 0.000 1.139 33 W CB 1.294 30.694 29.460 -0.100 0.000 1.439 33 W HN 0.593 nan 8.180 nan 0.000 0.558 34 A N 0.688 123.312 122.820 -0.327 0.000 2.556 34 A HA 0.529 4.849 4.320 0.000 0.000 0.294 34 A C 0.484 177.838 177.584 -0.383 0.000 1.091 34 A CA -0.224 51.359 52.037 -0.757 0.000 0.704 34 A CB 1.437 19.582 19.000 -1.426 0.000 1.300 34 A HN 0.617 nan 8.150 nan 0.000 0.406 35 T N 0.946 115.318 114.554 -0.304 0.000 2.699 35 T HA -0.145 4.205 4.350 0.000 0.000 0.268 35 T C 1.422 176.144 174.700 0.036 0.000 1.036 35 T CA 2.423 64.552 62.100 0.048 0.000 1.147 35 T CB -0.318 68.596 68.868 0.077 0.000 0.862 35 T HN 0.812 nan 8.240 nan 0.000 0.446 36 W N 0.116 121.465 121.300 0.082 0.000 3.047 36 W HA 0.366 5.025 4.660 -0.001 0.000 0.250 36 W C 0.707 177.270 176.519 0.073 0.000 1.314 36 W CA -0.878 56.505 57.345 0.063 0.000 1.540 36 W CB -1.150 28.329 29.460 0.033 0.000 1.127 36 W HN 0.158 nan 8.180 nan 0.000 0.679 37 C N 3.826 123.029 119.300 -0.162 0.000 2.256 37 C HA 0.571 5.031 4.460 0.000 0.000 0.333 37 C C 2.140 177.144 174.990 0.023 0.000 1.183 37 C CA 0.445 59.411 59.018 -0.086 0.000 1.692 37 C CB -0.228 27.258 27.740 -0.425 0.000 2.274 37 C HN 0.464 nan 8.230 nan 0.000 0.509 38 G N 6.328 115.185 108.800 0.094 0.000 2.418 38 G HA2 -0.095 3.866 3.960 0.000 0.000 0.217 38 G HA3 -0.095 3.866 3.960 0.000 0.000 0.217 38 G C -0.692 174.232 174.900 0.040 0.000 1.158 38 G CA 0.818 45.959 45.100 0.069 0.000 0.771 38 G HN 0.627 nan 8.290 nan 0.000 0.545 39 P HA 0.008 nan 4.420 nan 0.000 0.222 39 P C 2.087 179.395 177.300 0.014 0.000 1.147 39 P CA 1.076 64.193 63.100 0.027 0.000 0.790 39 P CB 0.046 31.768 31.700 0.037 0.000 0.780 40 S N -0.369 115.340 115.700 0.015 0.000 2.400 40 S HA -0.172 4.298 4.470 0.000 0.000 0.232 40 S C 1.641 176.220 174.600 -0.036 0.000 1.025 40 S CA 1.232 59.443 58.200 0.018 0.000 0.993 40 S CB -0.547 62.712 63.200 0.099 0.000 0.808 40 S HN 0.341 nan 8.310 nan 0.000 0.478 41 K N 0.526 120.910 120.400 -0.027 0.000 2.288 41 K HA 0.105 4.425 4.320 0.000 0.000 0.201 41 K C 1.905 178.477 176.600 -0.047 0.000 1.048 41 K CA 0.784 57.041 56.287 -0.050 0.000 0.956 41 K CB -0.180 32.307 32.500 -0.021 0.000 0.746 41 K HN 0.454 nan 8.250 nan 0.000 0.461 42 M N 0.139 119.723 119.600 -0.027 0.000 2.248 42 M HA -0.078 4.402 4.480 0.000 0.000 0.265 42 M C 2.177 178.457 176.300 -0.033 0.000 1.079 42 M CA 0.968 56.254 55.300 -0.023 0.000 1.150 42 M CB -0.190 32.406 32.600 -0.007 0.000 1.366 42 M HN -0.150 nan 8.290 nan 0.000 0.433 43 V N 0.916 120.810 119.914 -0.033 0.000 2.427 43 V HA -0.206 3.914 4.120 0.000 0.000 0.248 43 V C 2.736 178.787 176.094 -0.070 0.000 1.051 43 V CA 1.856 64.135 62.300 -0.036 0.000 1.048 43 V CB -1.158 30.656 31.823 -0.014 0.000 0.666 43 V HN 0.482 nan 8.190 nan 0.000 0.456 44 A N 1.260 124.012 122.820 -0.113 0.000 1.873 44 A HA -0.149 4.171 4.320 0.000 0.000 0.218 44 A C 0.780 178.292 177.584 -0.120 0.000 1.193 44 A CA 2.278 54.216 52.037 -0.165 0.000 0.629 44 A CB -1.931 16.922 19.000 -0.244 0.000 0.826 44 A HN 0.584 nan 8.150 nan 0.000 0.447 45 P HA -0.029 nan 4.420 nan 0.000 0.222 45 P C 1.546 178.812 177.300 -0.056 0.000 1.153 45 P CA 1.072 64.129 63.100 -0.071 0.000 0.798 45 P CB -0.146 31.520 31.700 -0.057 0.000 0.796 46 V N 0.621 120.506 119.914 -0.049 0.000 2.295 46 V HA -0.199 3.921 4.120 0.000 0.000 0.246 46 V C 2.749 178.820 176.094 -0.038 0.000 1.049 46 V CA 1.543 63.822 62.300 -0.036 0.000 1.024 46 V CB -1.118 30.689 31.823 -0.027 0.000 0.648 46 V HN 0.036 nan 8.190 nan 0.000 0.447 47 L N -0.477 120.716 121.223 -0.049 0.000 2.217 47 L HA -0.087 4.254 4.340 0.000 0.000 0.211 47 L C 2.707 179.545 176.870 -0.054 0.000 1.107 47 L CA 0.998 55.809 54.840 -0.048 0.000 0.783 47 L CB -0.547 41.476 42.059 -0.059 0.000 0.919 47 L HN 0.362 nan 8.230 nan 0.000 0.442 48 E N 0.469 120.630 120.200 -0.065 0.000 2.077 48 E HA -0.222 4.128 4.350 0.000 0.000 0.193 48 E C 1.955 178.528 176.600 -0.045 0.000 0.989 48 E CA 1.185 57.548 56.400 -0.061 0.000 0.800 48 E CB -0.071 29.589 29.700 -0.067 0.000 0.746 48 E HN 0.584 nan 8.360 nan 0.000 0.452 49 E N 0.587 120.763 120.200 -0.040 0.000 2.051 49 E HA -0.119 4.231 4.350 0.000 0.000 0.192 49 E C 2.317 178.901 176.600 -0.026 0.000 0.991 49 E CA 0.736 57.118 56.400 -0.030 0.000 0.799 49 E CB -0.158 29.526 29.700 -0.027 0.000 0.748 49 E HN 0.232 nan 8.360 nan 0.000 0.449 50 I N 1.223 121.778 120.570 -0.025 0.000 2.226 50 I HA -0.280 3.891 4.170 0.000 0.000 0.245 50 I C 2.567 178.671 176.117 -0.022 0.000 1.100 50 I CA 0.935 62.223 61.300 -0.020 0.000 1.374 50 I CB -0.361 37.629 38.000 -0.017 0.000 1.057 50 I HN 0.097 nan 8.210 nan 0.000 0.413 51 A N 0.324 123.127 122.820 -0.028 0.000 1.902 51 A HA -0.193 4.128 4.320 0.000 0.000 0.217 51 A C 2.381 179.949 177.584 -0.027 0.000 1.181 51 A CA 2.413 54.432 52.037 -0.029 0.000 0.623 51 A CB -0.982 17.995 19.000 -0.038 0.000 0.818 51 A HN 0.374 nan 8.150 nan 0.000 0.443 52 T N -0.075 114.463 114.554 -0.027 0.000 2.737 52 T HA -0.101 4.249 4.350 0.000 0.000 0.265 52 T C 1.756 176.445 174.700 -0.020 0.000 1.038 52 T CA 1.640 63.726 62.100 -0.024 0.000 1.144 52 T CB -0.237 68.616 68.868 -0.025 0.000 0.866 52 T HN 0.665 nan 8.240 nan 0.000 0.434 53 E N 0.551 120.740 120.200 -0.018 0.000 2.204 53 E HA -0.005 4.345 4.350 0.000 0.000 0.194 53 E C 1.590 178.182 176.600 -0.013 0.000 0.989 53 E CA 0.624 57.014 56.400 -0.015 0.000 0.824 53 E CB 0.156 29.847 29.700 -0.014 0.000 0.756 53 E HN 0.164 nan 8.360 nan 0.000 0.477 54 R N -0.307 120.185 120.500 -0.014 0.000 2.652 54 R HA 0.320 4.660 4.340 0.000 0.000 0.372 54 R C 1.113 177.405 176.300 -0.013 0.000 1.104 54 R CA 0.228 56.321 56.100 -0.012 0.000 1.072 54 R CB 0.755 31.049 30.300 -0.010 0.000 1.367 54 R HN 0.033 nan 8.270 nan 0.000 0.577 55 A N 0.796 123.607 122.820 -0.016 0.000 1.940 55 A HA -0.204 4.116 4.320 0.000 0.000 0.219 55 A C 2.216 179.791 177.584 -0.015 0.000 1.176 55 A CA 2.385 54.412 52.037 -0.017 0.000 0.631 55 A CB -0.440 18.549 19.000 -0.018 0.000 0.814 55 A HN 0.319 nan 8.150 nan 0.000 0.446 56 T N -1.681 112.865 114.554 -0.013 0.000 2.951 56 T HA -0.086 4.264 4.350 0.000 0.000 0.268 56 T C 1.144 175.838 174.700 -0.010 0.000 1.073 56 T CA 1.705 63.798 62.100 -0.011 0.000 1.134 56 T CB -0.343 68.519 68.868 -0.009 0.000 0.884 56 T HN 0.456 nan 8.240 nan 0.000 0.479 57 D N -0.147 120.248 120.400 -0.009 0.000 2.423 57 D HA 0.277 4.917 4.640 0.000 0.000 0.208 57 D C 0.024 176.320 176.300 -0.006 0.000 1.068 57 D CA 0.052 54.048 54.000 -0.007 0.000 0.860 57 D CB 0.805 41.602 40.800 -0.005 0.000 0.992 57 D HN 0.369 nan 8.370 nan 0.000 0.504 58 L N 0.249 121.466 121.223 -0.010 0.000 2.482 58 L HA 0.383 4.723 4.340 0.000 0.000 0.263 58 L C -1.198 175.662 176.870 -0.017 0.000 0.957 58 L CA -0.205 54.630 54.840 -0.008 0.000 0.836 58 L CB 2.453 44.508 42.059 -0.006 0.000 1.324 58 L HN -0.337 nan 8.230 nan 0.000 0.406 59 T N 3.420 117.962 114.554 -0.021 0.000 2.829 59 T HA 0.689 5.039 4.350 0.000 0.000 0.282 59 T C -0.863 173.818 174.700 -0.033 0.000 0.990 59 T CA -0.349 61.731 62.100 -0.035 0.000 1.028 59 T CB 1.512 70.350 68.868 -0.051 0.000 0.951 59 T HN 0.388 nan 8.240 nan 0.000 0.460 60 V N 2.668 122.560 119.914 -0.037 0.000 2.384 60 V HA 0.777 4.897 4.120 0.000 0.000 0.287 60 V C 0.060 176.124 176.094 -0.051 0.000 1.020 60 V CA -0.764 61.515 62.300 -0.035 0.000 0.850 60 V CB 1.207 33.011 31.823 -0.033 0.000 0.987 60 V HN 1.077 nan 8.190 nan 0.000 0.436 61 A N 5.257 128.042 122.820 -0.058 0.000 2.380 61 A HA 0.888 5.208 4.320 0.000 0.000 0.315 61 A C -0.588 176.964 177.584 -0.052 0.000 1.101 61 A CA -0.861 51.132 52.037 -0.073 0.000 0.771 61 A CB 1.520 20.442 19.000 -0.131 0.000 1.287 61 A HN 0.754 nan 8.150 nan 0.000 0.436 62 K N 1.410 121.799 120.400 -0.017 0.000 2.345 62 K HA 0.516 4.836 4.320 0.000 0.000 0.255 62 K C -1.612 175.064 176.600 0.127 0.000 0.934 62 K CA -0.586 55.748 56.287 0.079 0.000 0.801 62 K CB 2.168 34.702 32.500 0.057 0.000 1.137 62 K HN 0.460 nan 8.250 nan 0.000 0.424 63 L N 3.617 124.885 121.223 0.075 0.000 2.345 63 L HA 0.306 4.647 4.340 0.000 0.000 0.274 63 L C -1.079 175.667 176.870 -0.206 0.000 0.999 63 L CA -0.374 54.411 54.840 -0.090 0.000 0.849 63 L CB 1.257 43.071 42.059 -0.409 0.000 1.220 63 L HN 0.679 nan 8.230 nan 0.000 0.422 64 D N 3.604 123.820 120.400 -0.307 0.000 2.339 64 D HA 0.072 4.713 4.640 0.000 0.000 0.256 64 D C 1.301 177.311 176.300 -0.482 0.000 1.214 64 D CA -0.208 53.244 54.000 -0.913 0.000 0.877 64 D CB 1.434 41.817 40.800 -0.694 0.000 1.111 64 D HN 0.463 nan 8.370 nan 0.000 0.478 65 V N 1.372 121.027 119.914 -0.432 0.000 2.970 65 V HA -0.075 4.045 4.120 0.000 0.000 0.260 65 V C 1.258 177.281 176.094 -0.117 0.000 1.100 65 V CA 1.017 63.236 62.300 -0.136 0.000 1.122 65 V CB -0.237 31.583 31.823 -0.004 0.000 0.721 65 V HN 0.388 nan 8.190 nan 0.000 0.483 66 D N 2.092 122.364 120.400 -0.213 0.000 2.218 66 D HA -0.106 4.535 4.640 0.000 0.000 0.204 66 D C 1.990 178.251 176.300 -0.067 0.000 0.976 66 D CA 2.225 56.172 54.000 -0.088 0.000 0.853 66 D CB 0.028 40.753 40.800 -0.126 0.000 0.939 66 D HN 0.792 nan 8.370 nan 0.000 0.481 67 T N -3.419 111.073 114.554 -0.103 0.000 3.058 67 T HA 0.140 4.490 4.350 0.000 0.000 0.278 67 T C 0.498 175.171 174.700 -0.044 0.000 0.974 67 T CA -0.481 61.584 62.100 -0.058 0.000 0.893 67 T CB 0.409 69.246 68.868 -0.052 0.000 1.138 67 T HN -0.152 nan 8.240 nan 0.000 0.529 68 N N 2.369 121.037 118.700 -0.052 0.000 2.752 68 N HA 0.233 4.973 4.740 0.000 0.000 0.260 68 N C -2.456 173.045 175.510 -0.015 0.000 1.562 68 N CA -0.984 52.046 53.050 -0.034 0.000 0.788 68 N CB 2.192 40.652 38.487 -0.045 0.000 1.192 68 N HN 0.219 nan 8.380 nan 0.000 0.503 69 P HA -0.035 nan 4.420 nan 0.000 0.222 69 P C 0.886 178.186 177.300 0.000 0.000 1.153 69 P CA 0.969 64.073 63.100 0.007 0.000 0.798 69 P CB 0.798 32.499 31.700 0.003 0.000 0.796 70 E N -0.239 119.950 120.200 -0.018 0.000 2.072 70 E HA -0.090 4.260 4.350 0.000 0.000 0.191 70 E C 1.891 178.464 176.600 -0.046 0.000 0.985 70 E CA 1.444 57.825 56.400 -0.032 0.000 0.801 70 E CB -0.610 29.069 29.700 -0.036 0.000 0.750 70 E HN 0.239 nan 8.360 nan 0.000 0.452 71 T N 0.891 115.397 114.554 -0.080 0.000 2.857 71 T HA -0.072 4.278 4.350 0.000 0.000 0.266 71 T C 1.988 176.793 174.700 0.175 0.000 1.048 71 T CA 0.976 62.995 62.100 -0.134 0.000 1.139 71 T CB -0.127 68.397 68.868 -0.573 0.000 0.874 71 T HN 0.225 nan 8.240 nan 0.000 0.455 72 A N 1.849 124.777 122.820 0.180 0.000 1.877 72 A HA -0.122 4.198 4.320 0.000 0.000 0.216 72 A C 2.297 179.892 177.584 0.020 0.000 1.186 72 A CA 1.736 53.849 52.037 0.126 0.000 0.620 72 A CB -0.587 18.491 19.000 0.130 0.000 0.822 72 A HN 0.387 nan 8.150 nan 0.000 0.443 73 R N -0.471 120.034 120.500 0.007 0.000 2.096 73 R HA -0.139 4.201 4.340 0.000 0.000 0.235 73 R C 1.583 177.842 176.300 -0.069 0.000 1.127 73 R CA 1.567 57.650 56.100 -0.028 0.000 0.968 73 R CB -0.250 30.033 30.300 -0.028 0.000 0.861 73 R HN 0.518 nan 8.270 nan 0.000 0.440 74 N N -0.258 118.385 118.700 -0.095 0.000 2.309 74 N HA -0.128 4.612 4.740 0.000 0.000 0.182 74 N C 0.482 175.699 175.510 -0.488 0.000 1.018 74 N CA 1.106 53.995 53.050 -0.269 0.000 0.876 74 N CB -0.018 38.289 38.487 -0.301 0.000 0.972 74 N HN 0.195 nan 8.380 nan 0.000 0.434 75 F N 0.742 120.671 119.950 -0.036 0.000 2.647 75 F HA 0.256 4.782 4.527 -0.002 0.000 0.300 75 F C 0.282 176.006 175.800 -0.126 0.000 1.106 75 F CA -0.334 57.637 58.000 -0.047 0.000 1.313 75 F CB -0.207 38.791 39.000 -0.005 0.000 1.007 75 F HN -0.170 nan 8.300 nan 0.000 0.536 76 Q N 0.052 119.833 119.800 -0.032 0.000 2.453 76 Q HA -0.175 4.165 4.340 0.000 0.000 0.294 76 Q C -0.409 175.551 176.000 -0.065 0.000 1.295 76 Q CA 0.039 55.815 55.803 -0.044 0.000 0.853 76 Q CB -1.808 26.910 28.738 -0.033 0.000 1.193 76 Q HN 0.146 nan 8.270 nan 0.000 0.461 77 V N 1.181 121.023 119.914 -0.121 0.000 2.470 77 V HA 0.086 4.207 4.120 0.000 0.000 0.276 77 V C 1.200 177.259 176.094 -0.058 0.000 1.040 77 V CA 0.829 63.024 62.300 -0.175 0.000 1.008 77 V CB 1.239 32.830 31.823 -0.386 0.000 0.990 77 V HN 0.417 nan 8.190 nan 0.000 0.477 78 V N 1.489 121.389 119.914 -0.024 0.000 3.451 78 V HA 0.445 4.565 4.120 0.000 0.000 0.288 78 V C 0.473 176.605 176.094 0.063 0.000 1.502 78 V CA 0.250 62.564 62.300 0.023 0.000 1.026 78 V CB 0.699 32.528 31.823 0.010 0.000 0.840 78 V HN 0.621 nan 8.190 nan 0.000 0.437 79 S N 0.761 116.495 115.700 0.057 0.000 2.542 79 S HA 0.851 5.321 4.470 0.000 0.000 0.293 79 S C -1.118 173.538 174.600 0.094 0.000 1.089 79 S CA -0.548 57.708 58.200 0.092 0.000 0.961 79 S CB 1.703 64.940 63.200 0.062 0.000 1.062 79 S HN 0.268 nan 8.310 nan 0.000 0.483 80 I N 4.200 124.840 120.570 0.117 0.000 2.465 80 I HA 0.431 4.601 4.170 0.000 0.000 0.291 80 I C -2.458 173.689 176.117 0.050 0.000 1.014 80 I CA -2.465 58.867 61.300 0.054 0.000 1.093 80 I CB 1.427 39.369 38.000 -0.096 0.000 1.267 80 I HN 0.409 nan 8.210 nan 0.000 0.431 81 P HA 0.323 nan 4.420 nan 0.000 0.275 81 P C -0.567 176.793 177.300 0.101 0.000 1.228 81 P CA -0.107 63.047 63.100 0.090 0.000 0.786 81 P CB 0.731 32.482 31.700 0.085 0.000 0.927 82 T N 2.729 117.375 114.554 0.154 0.000 2.848 82 T HA 0.540 4.890 4.350 0.000 0.000 0.285 82 T C -0.496 174.353 174.700 0.249 0.000 0.995 82 T CA -0.467 61.710 62.100 0.129 0.000 0.970 82 T CB 0.398 69.276 68.868 0.017 0.000 0.976 82 T HN 0.143 nan 8.240 nan 0.000 0.441 83 L N 4.274 125.601 121.223 0.172 0.000 2.322 83 L HA 0.672 5.012 4.340 0.000 0.000 0.281 83 L C -0.620 176.339 176.870 0.149 0.000 1.014 83 L CA -0.941 54.016 54.840 0.195 0.000 0.815 83 L CB 1.555 43.681 42.059 0.112 0.000 1.247 83 L HN 0.481 nan 8.230 nan 0.000 0.421 84 I N 3.721 124.414 120.570 0.205 0.000 2.465 84 I HA 0.324 4.494 4.170 0.000 0.000 0.291 84 I C -0.819 175.297 176.117 -0.002 0.000 1.014 84 I CA -0.759 60.553 61.300 0.020 0.000 1.093 84 I CB 2.574 40.529 38.000 -0.076 0.000 1.267 84 I HN 0.358 nan 8.210 nan 0.000 0.431 85 L N 6.746 127.897 121.223 -0.119 0.000 2.264 85 L HA 0.529 4.869 4.340 0.000 0.000 0.289 85 L C -1.289 175.476 176.870 -0.175 0.000 1.044 85 L CA 0.331 55.144 54.840 -0.046 0.000 0.807 85 L CB 0.469 42.510 42.059 -0.030 0.000 1.192 85 L HN 0.254 nan 8.230 nan 0.000 0.425 86 F N 4.409 124.340 119.950 -0.031 0.000 2.443 86 F HA 0.590 5.120 4.527 0.005 0.000 0.335 86 F C 0.091 175.877 175.800 -0.023 0.000 1.104 86 F CA -0.464 57.517 58.000 -0.031 0.000 1.013 86 F CB 1.589 40.543 39.000 -0.077 0.000 1.136 86 F HN 0.310 nan 8.300 nan 0.000 0.470 87 K N 1.727 122.230 120.400 0.172 0.000 2.507 87 K HA 0.249 4.569 4.320 0.000 0.000 0.251 87 K C -1.142 175.523 176.600 0.109 0.000 0.943 87 K CA -0.879 55.471 56.287 0.105 0.000 0.794 87 K CB 1.824 34.357 32.500 0.056 0.000 1.188 87 K HN 0.604 nan 8.250 nan 0.000 0.428 88 D N 1.872 122.323 120.400 0.085 0.000 2.772 88 D HA -0.183 4.457 4.640 0.000 0.000 0.233 88 D C 0.689 177.051 176.300 0.104 0.000 1.143 88 D CA 2.055 56.098 54.000 0.072 0.000 0.700 88 D CB -0.991 39.842 40.800 0.055 0.000 1.076 88 D HN 1.029 nan 8.370 nan 0.000 0.430 89 G N -1.087 107.798 108.800 0.141 0.000 2.179 89 G HA2 -0.292 3.669 3.960 0.000 0.000 0.260 89 G HA3 -0.292 3.669 3.960 0.000 0.000 0.260 89 G C -0.086 175.010 174.900 0.328 0.000 0.977 89 G CA 0.589 45.802 45.100 0.188 0.000 0.641 89 G HN 0.564 nan 8.290 nan 0.000 0.533 90 Q N 0.080 120.072 119.800 0.321 0.000 2.356 90 Q HA 0.500 4.840 4.340 0.000 0.000 0.270 90 Q C -2.919 173.142 176.000 0.102 0.000 1.058 90 Q CA -2.222 53.732 55.803 0.253 0.000 0.802 90 Q CB 2.666 31.479 28.738 0.126 0.000 1.303 90 Q HN 0.214 nan 8.270 nan 0.000 0.444 91 P HA 0.019 nan 4.420 nan 0.000 0.271 91 P C 0.592 177.765 177.300 -0.212 0.000 1.216 91 P CA -0.063 62.726 63.100 -0.518 0.000 0.771 91 P CB 0.777 32.227 31.700 -0.417 0.000 0.864 92 V N -0.078 119.713 119.914 -0.205 0.000 3.572 92 V HA 0.412 4.532 4.120 0.000 0.000 0.260 92 V C 0.433 176.477 176.094 -0.084 0.000 1.324 92 V CA 0.601 62.846 62.300 -0.092 0.000 1.068 92 V CB -0.549 31.246 31.823 -0.047 0.000 0.837 92 V HN 0.397 nan 8.190 nan 0.000 0.450 93 K N 0.607 120.937 120.400 -0.116 0.000 2.542 93 K HA 0.602 4.923 4.320 0.000 0.000 0.259 93 K C -1.149 175.399 176.600 -0.087 0.000 0.932 93 K CA -0.557 55.684 56.287 -0.076 0.000 0.820 93 K CB 2.460 34.932 32.500 -0.047 0.000 1.345 93 K HN 0.252 nan 8.250 nan 0.000 0.432 94 R N 4.788 125.255 120.500 -0.055 0.000 2.476 94 R HA 0.522 4.862 4.340 0.000 0.000 0.305 94 R C -1.278 175.015 176.300 -0.013 0.000 0.965 94 R CA -0.561 55.515 56.100 -0.040 0.000 0.867 94 R CB 0.845 31.119 30.300 -0.043 0.000 1.176 94 R HN 0.611 nan 8.270 nan 0.000 0.447 95 I N 4.757 125.331 120.570 0.006 0.000 2.418 95 I HA 0.311 4.481 4.170 0.000 0.000 0.287 95 I C -0.684 175.451 176.117 0.030 0.000 1.008 95 I CA -0.979 60.331 61.300 0.017 0.000 1.104 95 I CB 2.144 40.158 38.000 0.022 0.000 1.264 95 I HN 0.226 nan 8.210 nan 0.000 0.438 96 V N 5.573 125.502 119.914 0.024 0.000 2.417 96 V HA 0.892 5.012 4.120 0.000 0.000 0.291 96 V C 0.489 176.603 176.094 0.034 0.000 1.024 96 V CA -0.271 62.048 62.300 0.031 0.000 0.861 96 V CB 1.014 32.850 31.823 0.022 0.000 0.985 96 V HN 1.068 nan 8.190 nan 0.000 0.436 97 G N 4.051 112.877 108.800 0.043 0.000 2.707 97 G HA2 0.287 4.247 3.960 0.000 0.000 0.686 97 G HA3 0.287 4.247 3.960 0.000 0.000 0.686 97 G C -0.202 174.719 174.900 0.036 0.000 1.315 97 G CA -0.399 44.725 45.100 0.041 0.000 0.832 97 G HN 1.618 nan 8.290 nan 0.000 0.573 98 A N 0.582 123.421 122.820 0.032 0.000 2.395 98 A HA 0.641 4.962 4.320 0.000 0.000 0.286 98 A C 1.214 178.809 177.584 0.018 0.000 1.193 98 A CA 0.419 52.470 52.037 0.024 0.000 0.852 98 A CB 0.392 19.404 19.000 0.020 0.000 1.118 98 A HN 0.616 nan 8.150 nan 0.000 0.524 99 K N 1.921 122.331 120.400 0.016 0.000 2.352 99 K HA 0.274 4.594 4.320 0.000 0.000 0.194 99 K C 0.969 177.574 176.600 0.008 0.000 1.038 99 K CA 0.870 57.164 56.287 0.012 0.000 1.023 99 K CB -0.084 32.423 32.500 0.012 0.000 0.840 99 K HN 1.542 nan 8.250 nan 0.000 0.519 100 G N 1.640 110.444 108.800 0.006 0.000 2.699 100 G HA2 -0.256 3.704 3.960 0.000 0.000 0.686 100 G HA3 -0.256 3.704 3.960 0.000 0.000 0.686 100 G C 0.392 175.292 174.900 -0.001 0.000 1.301 100 G CA -0.004 45.096 45.100 0.001 0.000 0.816 100 G HN 0.091 nan 8.290 nan 0.000 0.595 101 K N 0.303 120.700 120.400 -0.004 0.000 2.057 101 K HA 0.054 4.374 4.320 0.000 0.000 0.207 101 K C 2.889 179.487 176.600 -0.004 0.000 1.049 101 K CA 2.343 58.626 56.287 -0.006 0.000 0.931 101 K CB -0.328 32.167 32.500 -0.009 0.000 0.714 101 K HN 1.027 nan 8.250 nan 0.000 0.440 102 A N 0.792 123.611 122.820 -0.003 0.000 1.930 102 A HA -0.024 4.296 4.320 0.000 0.000 0.217 102 A C 2.266 179.850 177.584 -0.001 0.000 1.175 102 A CA 1.606 53.642 52.037 -0.002 0.000 0.627 102 A CB -0.622 18.377 19.000 -0.002 0.000 0.815 102 A HN 0.462 nan 8.150 nan 0.000 0.443 103 A N -0.227 122.593 122.820 0.001 0.000 1.930 103 A HA 0.020 4.340 4.320 0.000 0.000 0.217 103 A C 2.156 179.741 177.584 0.002 0.000 1.175 103 A CA 1.325 53.363 52.037 0.002 0.000 0.627 103 A CB -0.540 18.462 19.000 0.004 0.000 0.815 103 A HN 0.456 nan 8.150 nan 0.000 0.443 104 L N -0.572 120.653 121.223 0.002 0.000 2.017 104 L HA -0.193 4.148 4.340 0.000 0.000 0.208 104 L C 2.578 179.449 176.870 0.001 0.000 1.073 104 L CA 1.224 56.066 54.840 0.003 0.000 0.745 104 L CB -0.591 41.469 42.059 0.003 0.000 0.894 104 L HN 0.383 nan 8.230 nan 0.000 0.432 105 L N -0.661 120.561 121.223 -0.001 0.000 2.079 105 L HA -0.245 4.095 4.340 0.000 0.000 0.210 105 L C 2.874 179.743 176.870 -0.001 0.000 1.081 105 L CA 1.314 56.153 54.840 -0.002 0.000 0.752 105 L CB -0.545 41.512 42.059 -0.003 0.000 0.896 105 L HN 0.267 nan 8.230 nan 0.000 0.433 106 R N -0.372 120.128 120.500 -0.001 0.000 2.070 106 R HA -0.144 4.196 4.340 0.000 0.000 0.233 106 R C 2.222 178.521 176.300 -0.000 0.000 1.137 106 R CA 1.100 57.200 56.100 -0.001 0.000 0.945 106 R CB -0.359 29.941 30.300 -0.000 0.000 0.845 106 R HN 0.288 nan 8.270 nan 0.000 0.430 107 E N 0.789 120.989 120.200 0.000 0.000 2.114 107 E HA -0.191 4.159 4.350 0.000 0.000 0.199 107 E C 1.912 178.512 176.600 -0.001 0.000 1.008 107 E CA 1.270 57.670 56.400 -0.000 0.000 0.810 107 E CB -0.098 29.602 29.700 0.001 0.000 0.739 107 E HN 0.159 nan 8.360 nan 0.000 0.456 108 L N 0.829 122.053 121.223 0.000 0.000 2.341 108 L HA -0.043 4.297 4.340 0.000 0.000 0.214 108 L C 2.420 179.290 176.870 -0.000 0.000 1.115 108 L CA 1.194 56.035 54.840 0.000 0.000 0.820 108 L CB -1.174 40.886 42.059 0.001 0.000 0.944 108 L HN 0.079 nan 8.230 nan 0.000 0.452 109 S N -1.174 114.526 115.700 -0.001 0.000 2.383 109 S HA -0.221 4.249 4.470 0.000 0.000 0.229 109 S C 1.624 176.223 174.600 -0.001 0.000 1.030 109 S CA 1.653 59.852 58.200 -0.001 0.000 1.002 109 S CB -0.366 62.834 63.200 -0.001 0.000 0.829 109 S HN 0.488 nan 8.310 nan 0.000 0.467 110 D N 0.193 120.592 120.400 -0.001 0.000 2.346 110 D HA 0.172 4.812 4.640 0.000 0.000 0.206 110 D C 1.354 177.654 176.300 0.000 0.000 1.001 110 D CA 0.518 54.517 54.000 -0.000 0.000 0.871 110 D CB 0.608 41.408 40.800 -0.001 0.000 0.943 110 D HN 0.396 nan 8.370 nan 0.000 0.518 111 V N 0.494 120.408 119.914 0.000 0.000 3.643 111 V HA 0.094 4.215 4.120 0.000 0.000 0.280 111 V C 0.764 176.860 176.094 0.003 0.000 1.351 111 V CA 0.179 62.480 62.300 0.001 0.000 1.073 111 V CB 1.163 32.985 31.823 -0.002 0.000 0.863 111 V HN -0.161 nan 8.190 nan 0.000 0.436 112 V N 0.000 119.916 119.914 0.003 0.000 2.409 112 V HA 0.000 4.120 4.120 0.000 0.000 0.244 112 V CA 0.000 62.302 62.300 0.003 0.000 1.235 112 V CB 0.000 31.825 31.823 0.003 0.000 1.184 112 V HN 0.000 nan 8.190 nan 0.000 0.556