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 2od4_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXFAGSIPXY IRVVSITAQS KLQFDXTVTY FENVWSPKVI SLGAISAEFV DATA SEQUENCE QSNENSGXYI IHYPDKQTAI SVFDKIKPEV DEVRTQNRIQ ITEGKRLFRV DATA SEQUENCE D 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 0 G C 0.000 174.813 174.900 -0.144 0.000 0.946 0 G CA 0.000 45.056 45.100 -0.072 0.000 0.502 3 A N 1.517 124.454 122.820 0.196 0.000 1.902 3 A HA 0.397 4.717 4.320 0.000 0.000 0.217 3 A C 1.660 179.302 177.584 0.095 0.000 1.181 3 A CA 1.774 53.871 52.037 0.101 0.000 0.623 3 A CB -1.235 17.808 19.000 0.073 0.000 0.818 3 A HN 2.258 nan 8.150 nan 0.000 0.443 4 G N -1.198 107.667 108.800 0.108 0.000 2.601 4 G HA2 -0.194 3.766 3.960 0.000 0.000 0.261 4 G HA3 -0.194 3.766 3.960 0.000 0.000 0.261 4 G C 0.189 175.118 174.900 0.049 0.000 1.289 4 G CA -0.010 45.134 45.100 0.073 0.000 0.920 4 G HN 1.104 nan 8.290 nan 0.000 0.571 5 S N -0.199 115.530 115.700 0.048 0.000 2.562 5 S HA 0.372 4.842 4.470 0.000 0.000 0.281 5 S C 0.998 175.630 174.600 0.053 0.000 1.333 5 S CA -0.095 58.134 58.200 0.049 0.000 1.052 5 S CB 0.647 63.882 63.200 0.058 0.000 0.884 5 S HN 0.602 nan 8.310 nan 0.000 0.506 6 I N 5.355 125.956 120.570 0.053 0.000 2.598 6 I HA 0.119 4.289 4.170 0.000 0.000 0.284 6 I C -1.470 174.696 176.117 0.082 0.000 1.140 6 I CA -1.513 59.821 61.300 0.057 0.000 1.420 6 I CB 0.200 38.232 38.000 0.053 0.000 1.387 6 I HN 0.429 nan 8.210 nan 0.000 0.553 10 I N 5.680 126.054 120.570 -0.326 0.000 2.545 10 I HA 0.562 4.733 4.170 0.000 0.000 0.292 10 I C -0.726 175.233 176.117 -0.264 0.000 1.040 10 I CA -0.624 60.502 61.300 -0.290 0.000 1.068 10 I CB 2.124 39.858 38.000 -0.443 0.000 1.251 10 I HN 0.544 nan 8.210 nan 0.000 0.424 11 R N 5.083 125.543 120.500 -0.066 0.000 2.445 11 R HA 0.851 5.191 4.340 0.000 0.000 0.308 11 R C -1.844 174.398 176.300 -0.097 0.000 0.961 11 R CA -0.538 55.548 56.100 -0.023 0.000 0.862 11 R CB 1.587 31.998 30.300 0.185 0.000 1.144 11 R HN 0.486 nan 8.270 nan 0.000 0.447 12 V N 5.229 125.080 119.914 -0.104 0.000 2.444 12 V HA 0.352 4.472 4.120 0.000 0.000 0.294 12 V C -0.584 175.472 176.094 -0.065 0.000 1.022 12 V CA -0.819 61.411 62.300 -0.116 0.000 0.850 12 V CB 1.827 33.572 31.823 -0.131 0.000 0.992 12 V HN 0.516 nan 8.190 nan 0.000 0.426 13 V N 4.199 124.083 119.914 -0.050 0.000 2.347 13 V HA 0.442 4.562 4.120 0.000 0.000 0.280 13 V C 0.480 176.524 176.094 -0.084 0.000 1.021 13 V CA -0.419 61.868 62.300 -0.022 0.000 0.847 13 V CB 1.865 33.720 31.823 0.052 0.000 0.990 13 V HN 0.985 nan 8.190 nan 0.000 0.444 14 S N 6.401 122.067 115.700 -0.058 0.000 2.513 14 S HA 0.729 5.199 4.470 0.000 0.000 0.276 14 S C -0.658 173.917 174.600 -0.040 0.000 1.254 14 S CA -0.480 57.687 58.200 -0.055 0.000 1.053 14 S CB 0.591 63.769 63.200 -0.038 0.000 0.958 14 S HN 0.531 nan 8.310 nan 0.000 0.491 15 I N 3.076 123.636 120.570 -0.017 0.000 2.447 15 I HA 0.304 4.474 4.170 0.000 0.000 0.287 15 I C -0.540 175.629 176.117 0.086 0.000 1.023 15 I CA -0.462 60.853 61.300 0.025 0.000 1.083 15 I CB 2.331 40.331 38.000 -0.000 0.000 1.245 15 I HN 0.610 nan 8.210 nan 0.000 0.434 16 T N 5.352 119.932 114.554 0.044 0.000 2.791 16 T HA 0.649 4.999 4.350 0.000 0.000 0.288 16 T C 0.090 174.820 174.700 0.049 0.000 0.999 16 T CA -0.460 61.648 62.100 0.014 0.000 0.952 16 T CB 1.550 70.404 68.868 -0.022 0.000 0.938 16 T HN 0.647 nan 8.240 nan 0.000 0.444 17 A N 2.601 125.474 122.820 0.088 0.000 2.242 17 A HA 0.455 4.775 4.320 0.000 0.000 0.304 17 A C 1.094 178.707 177.584 0.048 0.000 1.100 17 A CA -0.517 51.581 52.037 0.102 0.000 0.860 17 A CB 0.551 19.670 19.000 0.197 0.000 1.168 17 A HN 0.846 nan 8.150 nan 0.000 0.503 18 Q N -0.453 119.373 119.800 0.043 0.000 2.432 18 Q HA 0.102 4.442 4.340 0.000 0.000 0.205 18 Q C 0.209 176.221 176.000 0.019 0.000 0.945 18 Q CA 0.920 56.737 55.803 0.023 0.000 0.924 18 Q CB 0.044 28.794 28.738 0.019 0.000 1.016 18 Q HN 0.804 nan 8.270 nan 0.000 0.503 19 S N -1.913 113.808 115.700 0.035 0.000 2.643 19 S HA 0.261 4.732 4.470 0.000 0.000 0.270 19 S C 0.085 174.721 174.600 0.059 0.000 1.166 19 S CA -0.978 57.240 58.200 0.029 0.000 0.815 19 S CB 1.614 64.829 63.200 0.024 0.000 1.139 19 S HN 0.068 nan 8.310 nan 0.000 0.472 20 K N 0.044 120.471 120.400 0.045 0.000 2.026 20 K HA 0.039 4.360 4.320 0.000 0.000 0.208 20 K C 1.595 178.263 176.600 0.113 0.000 1.048 20 K CA 1.602 57.935 56.287 0.077 0.000 0.929 20 K CB -0.551 31.973 32.500 0.040 0.000 0.713 20 K HN 0.670 nan 8.250 nan 0.000 0.439 21 L N 0.728 121.988 121.223 0.062 0.000 2.156 21 L HA -0.141 4.199 4.340 0.000 0.000 0.208 21 L C 2.623 179.512 176.870 0.033 0.000 1.095 21 L CA 1.031 55.895 54.840 0.040 0.000 0.770 21 L CB -0.352 41.719 42.059 0.021 0.000 0.914 21 L HN 0.335 nan 8.230 nan 0.000 0.439 22 Q N -0.663 119.165 119.800 0.047 0.000 2.079 22 Q HA -0.229 4.111 4.340 0.000 0.000 0.200 22 Q C 2.153 178.180 176.000 0.045 0.000 0.974 22 Q CA 1.657 57.482 55.803 0.036 0.000 0.840 22 Q CB -0.257 28.506 28.738 0.041 0.000 0.898 22 Q HN 0.376 nan 8.270 nan 0.000 0.430 23 F N 2.222 122.141 119.950 -0.051 0.000 2.095 23 F HA -0.164 4.362 4.527 -0.000 0.000 0.298 23 F C 0.748 176.478 175.800 -0.117 0.000 1.104 23 F CA 1.019 58.969 58.000 -0.082 0.000 1.232 23 F CB -0.168 38.789 39.000 -0.072 0.000 0.987 23 F HN -0.035 nan 8.300 nan 0.000 0.475 27 V N 2.293 121.861 119.914 -0.577 0.000 2.343 27 V HA -0.180 3.941 4.120 0.000 0.000 0.247 27 V C 2.700 178.650 176.094 -0.239 0.000 1.051 27 V CA 2.699 64.567 62.300 -0.721 0.000 1.036 27 V CB -1.043 30.167 31.823 -1.021 0.000 0.654 27 V HN 0.554 nan 8.190 nan 0.000 0.451 28 T N -0.995 113.476 114.554 -0.140 0.000 2.746 28 T HA -0.238 4.112 4.350 0.000 0.000 0.267 28 T C 1.766 176.514 174.700 0.079 0.000 1.039 28 T CA 2.064 64.150 62.100 -0.023 0.000 1.142 28 T CB -0.364 68.497 68.868 -0.012 0.000 0.866 28 T HN 0.566 nan 8.240 nan 0.000 0.444 29 Y N 0.701 121.010 120.300 0.014 0.000 2.200 29 Y HA -0.060 4.490 4.550 -0.000 0.000 0.290 29 Y C 1.811 177.762 175.900 0.086 0.000 1.137 29 Y CA 0.882 59.017 58.100 0.059 0.000 1.163 29 Y CB -0.492 38.020 38.460 0.087 0.000 0.988 29 Y HN 0.161 nan 8.280 nan 0.000 0.518 30 F N 0.571 120.508 119.950 -0.022 0.000 2.234 30 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 30 F C 2.543 178.356 175.800 0.022 0.000 1.087 30 F CA 1.852 59.811 58.000 -0.068 0.000 1.340 30 F CB -0.572 38.314 39.000 -0.190 0.000 1.031 30 F HN 0.166 nan 8.300 nan 0.000 0.500 31 E N -0.106 120.183 120.200 0.149 0.000 2.072 31 E HA -0.171 4.180 4.350 0.000 0.000 0.190 31 E C 1.814 178.441 176.600 0.045 0.000 0.982 31 E CA 1.249 57.719 56.400 0.116 0.000 0.803 31 E CB -0.009 29.729 29.700 0.065 0.000 0.755 31 E HN 0.310 nan 8.360 nan 0.000 0.453 32 N N -0.671 118.016 118.700 -0.022 0.000 2.409 32 N HA -0.019 4.721 4.740 0.000 0.000 0.174 32 N C 1.379 176.817 175.510 -0.120 0.000 1.037 32 N CA 0.646 53.666 53.050 -0.050 0.000 0.898 32 N CB 1.164 39.633 38.487 -0.031 0.000 1.010 32 N HN 0.079 nan 8.380 nan 0.000 0.445 33 V N -0.919 118.838 119.914 -0.261 0.000 3.029 33 V HA 0.080 4.200 4.120 0.000 0.000 0.230 33 V C 1.753 177.644 176.094 -0.338 0.000 1.254 33 V CA -0.016 62.060 62.300 -0.374 0.000 1.276 33 V CB 0.343 31.741 31.823 -0.707 0.000 1.080 33 V HN 0.309 nan 8.190 nan 0.000 0.495 34 W N 1.458 122.377 121.300 -0.635 0.000 2.379 34 W HA -0.131 4.529 4.660 0.000 0.000 0.307 34 W C 2.431 178.844 176.519 -0.176 0.000 1.200 34 W CA 2.206 59.232 57.345 -0.532 0.000 1.297 34 W CB -0.277 28.551 29.460 -1.053 0.000 1.140 34 W HN 0.289 nan 8.180 nan 0.000 0.507 35 S N 0.502 116.356 115.700 0.257 0.000 2.355 35 S HA -0.125 4.345 4.470 0.000 0.000 0.222 35 S C -0.736 173.945 174.600 0.134 0.000 1.031 35 S CA 1.602 59.997 58.200 0.326 0.000 0.993 35 S CB -1.651 61.757 63.200 0.348 0.000 0.859 35 S HN 0.102 nan 8.310 nan 0.000 0.453 36 P HA -0.123 nan 4.420 nan 0.000 0.216 36 P C 1.333 178.616 177.300 -0.029 0.000 1.150 36 P CA 1.193 64.294 63.100 0.002 0.000 0.843 36 P CB 0.066 31.750 31.700 -0.027 0.000 0.787 37 K N 0.336 120.682 120.400 -0.089 0.000 2.001 37 K HA -0.110 4.210 4.320 0.000 0.000 0.208 37 K C 1.829 178.378 176.600 -0.083 0.000 1.048 37 K CA 1.755 57.956 56.287 -0.144 0.000 0.932 37 K CB -1.468 30.845 32.500 -0.311 0.000 0.715 37 K HN 0.043 nan 8.250 nan 0.000 0.437 38 V N -1.014 118.880 119.914 -0.034 0.000 2.490 38 V HA -0.117 4.003 4.120 0.000 0.000 0.250 38 V C 2.125 178.270 176.094 0.084 0.000 1.061 38 V CA 1.704 64.053 62.300 0.081 0.000 1.064 38 V CB -0.618 31.349 31.823 0.239 0.000 0.670 38 V HN 0.245 nan 8.190 nan 0.000 0.461 39 I N 2.270 122.872 120.570 0.053 0.000 2.315 39 I HA -0.179 3.991 4.170 0.000 0.000 0.248 39 I C 2.911 179.049 176.117 0.035 0.000 1.117 39 I CA 1.767 63.089 61.300 0.036 0.000 1.404 39 I CB -0.408 37.610 38.000 0.030 0.000 1.071 39 I HN 0.545 nan 8.210 nan 0.000 0.419 40 S N 0.970 116.681 115.700 0.018 0.000 2.419 40 S HA -0.100 4.370 4.470 0.000 0.000 0.233 40 S C 1.817 176.430 174.600 0.020 0.000 1.016 40 S CA 0.959 59.166 58.200 0.010 0.000 0.974 40 S CB -0.563 62.628 63.200 -0.014 0.000 0.786 40 S HN 0.462 nan 8.310 nan 0.000 0.492 41 L N 0.264 121.508 121.223 0.035 0.000 2.567 41 L HA 0.383 4.723 4.340 0.000 0.000 0.225 41 L C 1.894 178.821 176.870 0.096 0.000 1.119 41 L CA 0.495 55.364 54.840 0.049 0.000 0.871 41 L CB 0.079 42.162 42.059 0.039 0.000 1.036 41 L HN 0.650 nan 8.230 nan 0.000 0.459 42 G N -0.762 108.111 108.800 0.121 0.000 2.672 42 G HA2 -0.115 3.845 3.960 0.000 0.000 0.197 42 G HA3 -0.115 3.845 3.960 0.000 0.000 0.197 42 G C 0.384 175.405 174.900 0.201 0.000 0.995 42 G CA -0.189 45.007 45.100 0.159 0.000 0.754 42 G HN 0.294 nan 8.290 nan 0.000 0.505 43 A N 0.333 123.241 122.820 0.146 0.000 2.483 43 A HA 0.670 4.990 4.320 0.000 0.000 0.238 43 A C 1.473 179.000 177.584 -0.094 0.000 1.070 43 A CA 0.620 52.541 52.037 -0.193 0.000 0.770 43 A CB 0.185 18.999 19.000 -0.310 0.000 1.008 43 A HN 0.522 nan 8.150 nan 0.000 0.497 44 I N 0.750 121.243 120.570 -0.129 0.000 2.400 44 I HA -0.006 4.164 4.170 0.000 0.000 0.248 44 I C 1.059 177.147 176.117 -0.050 0.000 1.109 44 I CA 1.579 62.855 61.300 -0.039 0.000 1.425 44 I CB -0.010 37.988 38.000 -0.003 0.000 1.094 44 I HN 0.808 nan 8.210 nan 0.000 0.425 45 S N -0.313 115.341 115.700 -0.077 0.000 2.587 45 S HA 0.809 5.279 4.470 0.000 0.000 0.269 45 S C -1.043 173.525 174.600 -0.053 0.000 1.154 45 S CA -0.620 57.550 58.200 -0.049 0.000 0.824 45 S CB 2.104 65.258 63.200 -0.076 0.000 1.118 45 S HN 0.153 nan 8.310 nan 0.000 0.462 46 A N 1.151 123.958 122.820 -0.021 0.000 2.455 46 A HA 0.841 5.161 4.320 0.000 0.000 0.300 46 A C -0.859 176.734 177.584 0.015 0.000 1.040 46 A CA -0.731 51.254 52.037 -0.087 0.000 0.697 46 A CB 1.370 20.369 19.000 -0.002 0.000 1.265 46 A HN 1.022 nan 8.150 nan 0.000 0.407 47 E N 1.003 121.180 120.200 -0.039 0.000 2.343 47 E HA 0.732 5.082 4.350 0.000 0.000 0.270 47 E C -1.881 174.821 176.600 0.170 0.000 0.895 47 E CA -0.661 55.800 56.400 0.103 0.000 0.767 47 E CB 2.231 31.974 29.700 0.071 0.000 1.248 47 E HN 0.345 nan 8.360 nan 0.000 0.440 48 F N 1.346 121.395 119.950 0.165 0.000 2.507 48 F HA 0.428 4.956 4.527 0.001 0.000 0.325 48 F C -1.169 174.699 175.800 0.113 0.000 1.116 48 F CA -0.852 57.256 58.000 0.180 0.000 0.930 48 F CB 1.915 41.015 39.000 0.166 0.000 1.146 48 F HN 0.316 nan 8.300 nan 0.000 0.447 49 V N 4.999 125.159 119.914 0.409 0.000 2.540 49 V HA 0.385 4.505 4.120 0.000 0.000 0.302 49 V C -0.554 175.749 176.094 0.348 0.000 1.035 49 V CA -0.940 61.526 62.300 0.275 0.000 0.873 49 V CB 1.690 33.592 31.823 0.131 0.000 0.992 49 V HN 0.706 nan 8.190 nan 0.000 0.428 50 Q N 2.092 122.051 119.800 0.265 0.000 2.279 50 Q HA 0.336 4.676 4.340 0.000 0.000 0.256 50 Q C 0.847 176.901 176.000 0.090 0.000 0.937 50 Q CA 0.115 56.058 55.803 0.233 0.000 0.933 50 Q CB 1.524 30.377 28.738 0.191 0.000 1.189 50 Q HN 0.965 nan 8.270 nan 0.000 0.417 51 S N 2.739 118.446 115.700 0.011 0.000 2.460 51 S HA 0.115 4.586 4.470 0.000 0.000 0.226 51 S C 0.384 174.939 174.600 -0.076 0.000 1.057 51 S CA 0.470 58.651 58.200 -0.031 0.000 0.948 51 S CB -0.047 63.131 63.200 -0.038 0.000 0.822 51 S HN 0.810 nan 8.310 nan 0.000 0.512 52 N N 1.144 119.749 118.700 -0.159 0.000 3.418 52 N HA 0.183 4.923 4.740 0.000 0.000 0.316 52 N C 0.323 175.682 175.510 -0.252 0.000 1.601 52 N CA -0.215 52.740 53.050 -0.159 0.000 0.805 52 N CB 0.226 38.633 38.487 -0.132 0.000 1.873 52 N HN 0.215 nan 8.380 nan 0.000 0.615 53 E N -0.981 119.108 120.200 -0.184 0.000 2.204 53 E HA -0.201 4.149 4.350 0.000 0.000 0.195 53 E C 0.123 176.552 176.600 -0.286 0.000 0.990 53 E CA 1.609 57.915 56.400 -0.156 0.000 0.821 53 E CB -0.496 29.160 29.700 -0.073 0.000 0.750 53 E HN 0.660 nan 8.360 nan 0.000 0.477 54 N N 0.658 119.093 118.700 -0.441 0.000 2.241 54 N HA 0.022 4.762 4.740 0.000 0.000 0.238 54 N C -0.734 174.273 175.510 -0.839 0.000 1.244 54 N CA 0.164 52.922 53.050 -0.487 0.000 0.880 54 N CB 0.958 39.349 38.487 -0.160 0.000 1.179 54 N HN 0.176 nan 8.380 nan 0.000 0.513 55 S N -1.863 113.099 115.700 -1.230 0.000 2.570 55 S HA 0.887 5.357 4.470 0.000 0.000 0.270 55 S C -0.455 173.838 174.600 -0.512 0.000 1.149 55 S CA -0.238 57.518 58.200 -0.739 0.000 0.837 55 S CB 2.053 65.084 63.200 -0.281 0.000 1.124 55 S HN 0.428 nan 8.310 nan 0.000 0.465 59 I N 7.894 128.166 120.570 -0.496 0.000 2.382 59 I HA 0.489 4.659 4.170 0.000 0.000 0.286 59 I C -0.983 174.880 176.117 -0.424 0.000 1.002 59 I CA -0.756 60.332 61.300 -0.353 0.000 1.135 59 I CB 1.316 39.207 38.000 -0.182 0.000 1.288 59 I HN 0.403 nan 8.210 nan 0.000 0.448 60 I N 5.415 125.760 120.570 -0.375 0.000 2.433 60 I HA 0.347 4.517 4.170 0.000 0.000 0.292 60 I C -0.413 175.515 176.117 -0.314 0.000 1.001 60 I CA -0.408 60.697 61.300 -0.325 0.000 1.119 60 I CB 1.215 39.069 38.000 -0.242 0.000 1.289 60 I HN 0.409 nan 8.210 nan 0.000 0.438 61 H N 4.872 123.760 119.070 -0.303 0.000 2.467 61 H HA 0.605 5.161 4.556 0.000 0.000 0.326 61 H C -1.335 173.795 175.328 -0.331 0.000 1.094 61 H CA -0.139 55.797 56.048 -0.187 0.000 1.253 61 H CB 1.030 30.721 29.762 -0.118 0.000 1.439 61 H HN 0.401 nan 8.280 nan 0.000 0.479 62 Y N 2.751 123.151 120.300 0.167 0.000 2.536 62 Y HA 0.214 4.764 4.550 0.000 0.000 0.347 62 Y C -1.584 174.399 175.900 0.138 0.000 1.000 62 Y CA -2.562 55.627 58.100 0.147 0.000 1.051 62 Y CB 1.813 40.372 38.460 0.165 0.000 1.259 62 Y HN 0.549 nan 8.280 nan 0.000 0.468 63 P HA -0.050 nan 4.420 nan 0.000 0.221 63 P C -0.802 176.590 177.300 0.152 0.000 1.150 63 P CA 1.488 64.690 63.100 0.169 0.000 0.800 63 P CB 0.537 32.310 31.700 0.123 0.000 0.787 64 D N -3.952 116.532 120.400 0.139 0.000 2.710 64 D HA 0.122 4.762 4.640 0.000 0.000 0.276 64 D C 0.566 176.728 176.300 -0.231 0.000 1.267 64 D CA -0.918 53.100 54.000 0.029 0.000 0.772 64 D CB 0.504 41.299 40.800 -0.007 0.000 1.299 64 D HN -0.307 nan 8.370 nan 0.000 0.421 65 K N -0.729 119.372 120.400 -0.498 0.000 2.113 65 K HA -0.258 4.063 4.320 0.000 0.000 0.208 65 K C 1.428 177.663 176.600 -0.607 0.000 1.047 65 K CA 1.823 57.464 56.287 -1.077 0.000 0.928 65 K CB 0.003 32.093 32.500 -0.683 0.000 0.716 65 K HN 0.373 nan 8.250 nan 0.000 0.446 66 Q N -0.322 119.285 119.800 -0.322 0.000 2.119 66 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 66 Q C 1.998 177.879 176.000 -0.199 0.000 0.972 66 Q CA 2.040 57.719 55.803 -0.207 0.000 0.847 66 Q CB -0.339 28.328 28.738 -0.118 0.000 0.903 66 Q HN 0.310 nan 8.270 nan 0.000 0.433 67 T N 0.597 115.040 114.554 -0.185 0.000 2.708 67 T HA -0.146 4.204 4.350 0.000 0.000 0.266 67 T C 1.886 176.362 174.700 -0.373 0.000 1.037 67 T CA 1.265 63.282 62.100 -0.140 0.000 1.146 67 T CB -0.518 68.370 68.868 0.033 0.000 0.865 67 T HN 0.410 nan 8.240 nan 0.000 0.435 68 A N 1.270 123.657 122.820 -0.722 0.000 1.892 68 A HA -0.093 4.227 4.320 0.000 0.000 0.218 68 A C 2.301 179.613 177.584 -0.454 0.000 1.188 68 A CA 1.478 52.877 52.037 -1.063 0.000 0.631 68 A CB -0.886 17.598 19.000 -0.860 0.000 0.822 68 A HN 0.531 nan 8.150 nan 0.000 0.447 69 I N -0.937 119.441 120.570 -0.319 0.000 2.179 69 I HA -0.222 3.948 4.170 0.000 0.000 0.242 69 I C 2.837 178.932 176.117 -0.037 0.000 1.088 69 I CA 1.445 62.669 61.300 -0.125 0.000 1.357 69 I CB -0.351 37.572 38.000 -0.129 0.000 1.051 69 I HN 0.417 nan 8.210 nan 0.000 0.409 70 S N 0.550 116.201 115.700 -0.081 0.000 2.359 70 S HA -0.182 4.288 4.470 0.000 0.000 0.223 70 S C 2.094 176.691 174.600 -0.005 0.000 1.039 70 S CA 1.915 60.094 58.200 -0.036 0.000 1.042 70 S CB -0.311 62.864 63.200 -0.042 0.000 0.915 70 S HN 0.239 nan 8.310 nan 0.000 0.439 71 V N 0.946 120.858 119.914 -0.003 0.000 2.307 71 V HA -0.075 4.045 4.120 0.000 0.000 0.245 71 V C 2.035 178.181 176.094 0.088 0.000 1.045 71 V CA 2.058 64.396 62.300 0.063 0.000 1.024 71 V CB -0.931 30.996 31.823 0.175 0.000 0.651 71 V HN 0.589 nan 8.190 nan 0.000 0.449 72 F N 1.561 121.506 119.950 -0.008 0.000 2.126 72 F HA -0.206 4.321 4.527 0.000 0.000 0.299 72 F C 2.185 178.002 175.800 0.029 0.000 1.096 72 F CA 2.010 60.036 58.000 0.044 0.000 1.255 72 F CB -0.383 38.637 39.000 0.033 0.000 0.997 72 F HN 0.213 nan 8.300 nan 0.000 0.479 73 D N 0.297 120.747 120.400 0.083 0.000 2.133 73 D HA -0.197 4.443 4.640 0.000 0.000 0.195 73 D C 2.147 178.397 176.300 -0.085 0.000 0.997 73 D CA 1.501 55.502 54.000 0.000 0.000 0.840 73 D CB -0.318 40.502 40.800 0.034 0.000 0.947 73 D HN 0.344 nan 8.370 nan 0.000 0.452 74 K N 0.021 120.374 120.400 -0.078 0.000 2.217 74 K HA 0.004 4.324 4.320 0.000 0.000 0.202 74 K C 1.923 178.432 176.600 -0.152 0.000 1.051 74 K CA 0.701 56.931 56.287 -0.095 0.000 0.952 74 K CB 0.113 32.571 32.500 -0.070 0.000 0.736 74 K HN 0.356 nan 8.250 nan 0.000 0.453 75 I N -3.054 117.386 120.570 -0.217 0.000 4.025 75 I HA 0.140 4.310 4.170 0.000 0.000 0.336 75 I C 1.620 177.560 176.117 -0.295 0.000 1.390 75 I CA -0.204 60.937 61.300 -0.265 0.000 1.099 75 I CB 0.280 38.103 38.000 -0.294 0.000 1.049 75 I HN -0.139 nan 8.210 nan 0.000 0.394 76 K N 2.202 122.372 120.400 -0.384 0.000 2.113 76 K HA -0.085 4.235 4.320 0.000 0.000 0.208 76 K C -0.596 175.916 176.600 -0.146 0.000 1.047 76 K CA 1.980 58.029 56.287 -0.398 0.000 0.928 76 K CB -0.803 31.510 32.500 -0.311 0.000 0.716 76 K HN 0.327 nan 8.250 nan 0.000 0.446 77 P HA -0.122 nan 4.420 nan 0.000 0.217 77 P C 0.450 177.752 177.300 0.004 0.000 1.150 77 P CA 1.306 64.384 63.100 -0.036 0.000 0.832 77 P CB 0.108 31.782 31.700 -0.045 0.000 0.787 78 E N -0.779 119.414 120.200 -0.012 0.000 2.106 78 E HA -0.098 4.252 4.350 0.000 0.000 0.192 78 E C 2.004 178.781 176.600 0.295 0.000 0.984 78 E CA 0.779 57.229 56.400 0.083 0.000 0.806 78 E CB -1.245 28.391 29.700 -0.106 0.000 0.750 78 E HN 0.001 nan 8.360 nan 0.000 0.458 79 V N 1.693 121.771 119.914 0.273 0.000 2.343 79 V HA -0.261 3.859 4.120 0.000 0.000 0.247 79 V C 1.436 177.655 176.094 0.207 0.000 1.051 79 V CA 2.007 64.505 62.300 0.330 0.000 1.036 79 V CB -0.509 31.450 31.823 0.227 0.000 0.654 79 V HN 0.217 nan 8.190 nan 0.000 0.451 80 D N -0.247 120.229 120.400 0.128 0.000 2.144 80 D HA -0.187 4.453 4.640 0.000 0.000 0.199 80 D C 2.171 178.531 176.300 0.100 0.000 0.984 80 D CA 1.494 55.555 54.000 0.102 0.000 0.834 80 D CB -0.158 40.682 40.800 0.066 0.000 0.955 80 D HN 0.558 nan 8.370 nan 0.000 0.465 81 E N 0.501 120.766 120.200 0.108 0.000 2.106 81 E HA -0.108 4.243 4.350 0.000 0.000 0.192 81 E C 1.949 178.616 176.600 0.111 0.000 0.984 81 E CA 0.623 57.080 56.400 0.096 0.000 0.806 81 E CB -0.115 29.640 29.700 0.092 0.000 0.750 81 E HN 0.025 nan 8.360 nan 0.000 0.458 82 V N 0.970 120.984 119.914 0.166 0.000 2.407 82 V HA -0.218 3.902 4.120 0.000 0.000 0.248 82 V C 2.278 178.433 176.094 0.102 0.000 1.055 82 V CA 2.127 64.517 62.300 0.149 0.000 1.049 82 V CB -0.512 31.423 31.823 0.186 0.000 0.662 82 V HN 0.265 nan 8.190 nan 0.000 0.455 83 R N 0.465 121.028 120.500 0.106 0.000 2.241 83 R HA -0.124 4.217 4.340 0.000 0.000 0.224 83 R C 2.346 178.683 176.300 0.061 0.000 1.101 83 R CA 1.647 57.796 56.100 0.082 0.000 0.995 83 R CB -0.586 29.768 30.300 0.090 0.000 0.870 83 R HN 0.777 nan 8.270 nan 0.000 0.463 84 T N -1.444 113.146 114.554 0.059 0.000 2.951 84 T HA -0.061 4.289 4.350 0.000 0.000 0.268 84 T C 1.630 176.351 174.700 0.035 0.000 1.073 84 T CA 0.651 62.776 62.100 0.043 0.000 1.134 84 T CB 0.160 69.051 68.868 0.038 0.000 0.884 84 T HN 0.091 nan 8.240 nan 0.000 0.479 85 Q N 0.743 120.566 119.800 0.038 0.000 2.352 85 Q HA 0.378 4.718 4.340 0.000 0.000 0.212 85 Q C 0.073 176.093 176.000 0.033 0.000 0.888 85 Q CA 0.175 55.996 55.803 0.030 0.000 0.934 85 Q CB 0.450 29.203 28.738 0.025 0.000 1.093 85 Q HN 0.595 nan 8.270 nan 0.000 0.523 86 N N 0.690 119.413 118.700 0.039 0.000 2.416 86 N HA 0.281 5.021 4.740 0.000 0.000 0.276 86 N C -1.132 174.399 175.510 0.034 0.000 1.261 86 N CA -0.616 52.457 53.050 0.038 0.000 0.790 86 N CB 2.276 40.788 38.487 0.040 0.000 1.554 86 N HN -0.074 nan 8.380 nan 0.000 0.481 87 R N 1.660 122.176 120.500 0.027 0.000 2.202 87 R HA 0.407 4.748 4.340 0.000 0.000 0.334 87 R C -0.817 175.496 176.300 0.020 0.000 1.036 87 R CA -0.219 55.894 56.100 0.022 0.000 0.878 87 R CB 0.220 30.527 30.300 0.011 0.000 1.067 87 R HN 0.432 nan 8.270 nan 0.000 0.457 88 I N 3.819 124.406 120.570 0.029 0.000 2.433 88 I HA 0.292 4.463 4.170 0.000 0.000 0.292 88 I C -0.617 175.518 176.117 0.030 0.000 1.001 88 I CA -0.728 60.590 61.300 0.030 0.000 1.119 88 I CB 1.665 39.701 38.000 0.060 0.000 1.289 88 I HN 0.638 nan 8.210 nan 0.000 0.438 89 Q N 6.144 125.954 119.800 0.015 0.000 2.323 89 Q HA 0.632 4.972 4.340 0.000 0.000 0.271 89 Q C -1.718 174.283 176.000 0.003 0.000 1.048 89 Q CA -0.276 55.533 55.803 0.010 0.000 0.792 89 Q CB 2.100 30.834 28.738 -0.006 0.000 1.280 89 Q HN 0.573 nan 8.270 nan 0.000 0.441 90 I N 2.740 123.311 120.570 0.002 0.000 2.404 90 I HA 0.576 4.746 4.170 0.000 0.000 0.293 90 I C -0.546 175.542 176.117 -0.049 0.000 0.992 90 I CA -0.729 60.563 61.300 -0.014 0.000 1.149 90 I CB 2.358 40.353 38.000 -0.008 0.000 1.315 90 I HN 0.520 nan 8.210 nan 0.000 0.446 91 T N 5.036 119.552 114.554 -0.064 0.000 2.921 91 T HA 0.504 4.854 4.350 0.000 0.000 0.297 91 T C -0.965 173.666 174.700 -0.115 0.000 1.013 91 T CA -0.798 61.252 62.100 -0.084 0.000 0.990 91 T CB 1.891 70.711 68.868 -0.081 0.000 1.023 91 T HN 0.782 nan 8.240 nan 0.000 0.447 92 E N 1.361 121.477 120.200 -0.140 0.000 2.412 92 E HA 0.792 5.142 4.350 0.000 0.000 0.279 92 E C -0.572 175.820 176.600 -0.347 0.000 0.984 92 E CA -1.340 54.921 56.400 -0.232 0.000 0.788 92 E CB 1.956 31.586 29.700 -0.117 0.000 1.277 92 E HN 0.868 nan 8.360 nan 0.000 0.455 93 G N 0.827 109.190 108.800 -0.730 0.000 2.321 93 G HA2 0.241 4.202 3.960 0.000 0.000 0.296 93 G HA3 0.241 4.202 3.960 0.000 0.000 0.296 93 G C -1.551 172.848 174.900 -0.835 0.000 1.287 93 G CA -1.080 43.592 45.100 -0.712 0.000 0.846 93 G HN 0.400 nan 8.290 nan 0.000 0.508 94 K N 0.234 120.446 120.400 -0.314 0.000 2.185 94 K HA 0.400 4.721 4.320 0.000 0.000 0.271 94 K C 0.287 176.809 176.600 -0.131 0.000 1.013 94 K CA -0.533 55.687 56.287 -0.112 0.000 0.943 94 K CB 1.601 34.129 32.500 0.048 0.000 0.998 94 K HN 0.447 nan 8.250 nan 0.000 0.468 95 R N 3.162 123.613 120.500 -0.081 0.000 2.316 95 R HA 0.055 4.395 4.340 0.000 0.000 0.314 95 R C 0.765 177.032 176.300 -0.056 0.000 1.069 95 R CA -0.035 56.008 56.100 -0.095 0.000 0.959 95 R CB 0.273 30.546 30.300 -0.045 0.000 0.987 95 R HN 0.659 nan 8.270 nan 0.000 0.446 96 L N 5.113 126.278 121.223 -0.097 0.000 2.162 96 L HA 0.145 4.485 4.340 0.000 0.000 0.205 96 L C 0.237 177.182 176.870 0.125 0.000 1.086 96 L CA 0.574 55.417 54.840 0.006 0.000 0.778 96 L CB -0.078 41.995 42.059 0.025 0.000 0.928 96 L HN 0.555 nan 8.230 nan 0.000 0.446 97 F N -1.834 118.119 119.950 0.006 0.000 2.693 97 F HA 0.625 5.153 4.527 0.000 0.000 0.309 97 F C -0.824 174.984 175.800 0.014 0.000 1.129 97 F CA -1.562 56.444 58.000 0.010 0.000 0.948 97 F CB 1.280 40.283 39.000 0.006 0.000 1.315 97 F HN -0.286 nan 8.300 nan 0.000 0.447 98 R N 2.489 123.158 120.500 0.280 0.000 2.574 98 R HA 0.821 5.161 4.340 0.000 0.000 0.288 98 R C -2.333 174.122 176.300 0.258 0.000 1.004 98 R CA -0.760 55.461 56.100 0.202 0.000 0.895 98 R CB 2.312 32.663 30.300 0.086 0.000 1.191 98 R HN 0.763 nan 8.270 nan 0.000 0.444 99 V N 3.632 123.697 119.914 0.252 0.000 2.628 99 V HA 0.491 4.611 4.120 0.000 0.000 0.306 99 V C -0.740 175.411 176.094 0.095 0.000 1.045 99 V CA -0.583 61.807 62.300 0.150 0.000 0.905 99 V CB 1.893 33.796 31.823 0.133 0.000 0.997 99 V HN 1.008 nan 8.190 nan 0.000 0.436 100 D N 0.000 120.436 120.400 0.060 0.000 6.856 100 D HA 0.000 4.640 4.640 0.000 0.000 0.175 100 D CA 0.000 54.025 54.000 0.041 0.000 0.868 100 D CB 0.000 40.820 40.800 0.033 0.000 0.688 100 D HN 0.000 nan 8.370 nan 0.000 0.683