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 3k3s_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXQYIKIHAL DNVAVALADL AEGTEVSVDN QTVTLRQDVA RGHKFALTDI DATA SEQUENCE AKGANVIKYG LPIGYALADI AAGEHVHAHN TRTNL 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 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.876 174.900 -0.039 0.000 0.946 0 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 3 Y N -1.400 118.970 120.300 0.117 0.000 2.638 3 Y HA 0.785 5.334 4.550 -0.001 0.000 0.335 3 Y C -1.794 174.165 175.900 0.099 0.000 1.155 3 Y CA -1.462 56.741 58.100 0.171 0.000 1.046 3 Y CB 1.383 40.034 38.460 0.318 0.000 1.303 3 Y HN -0.029 nan 8.280 nan 0.000 0.460 4 I N 2.542 123.210 120.570 0.162 0.000 2.498 4 I HA 0.446 4.615 4.170 -0.001 0.000 0.290 4 I C -1.342 174.923 176.117 0.245 0.000 1.032 4 I CA -1.016 60.338 61.300 0.090 0.000 1.073 4 I CB 1.624 39.640 38.000 0.027 0.000 1.251 4 I HN 0.796 nan 8.210 nan 0.000 0.426 5 K N 7.382 127.944 120.400 0.270 0.000 2.292 5 K HA 0.396 4.716 4.320 -0.001 0.000 0.270 5 K C 0.357 177.005 176.600 0.080 0.000 1.062 5 K CA -0.410 55.958 56.287 0.135 0.000 0.916 5 K CB 0.975 33.560 32.500 0.142 0.000 1.166 5 K HN 0.713 nan 8.250 nan 0.000 0.458 6 I N 2.155 122.753 120.570 0.047 0.000 2.353 6 I HA -0.112 4.057 4.170 -0.001 0.000 0.248 6 I C 1.040 177.230 176.117 0.120 0.000 1.119 6 I CA 0.751 62.100 61.300 0.082 0.000 1.417 6 I CB -0.062 37.989 38.000 0.085 0.000 1.078 6 I HN 0.594 nan 8.210 nan 0.000 0.421 7 H N -0.468 118.609 119.070 0.011 0.000 2.930 7 H HA 0.388 4.943 4.556 -0.001 0.000 0.371 7 H C 0.466 175.797 175.328 0.005 0.000 1.169 7 H CA -0.158 55.902 56.048 0.020 0.000 1.157 7 H CB 2.094 31.875 29.762 0.032 0.000 1.789 7 H HN -0.033 nan 8.280 nan 0.000 0.547 8 A N 4.091 126.830 122.820 -0.135 0.000 1.948 8 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 8 A C 2.088 179.766 177.584 0.156 0.000 1.177 8 A CA 1.615 53.654 52.037 0.005 0.000 0.636 8 A CB -0.539 18.407 19.000 -0.090 0.000 0.815 8 A HN 0.646 nan 8.150 nan 0.000 0.449 9 L N -0.304 121.149 121.223 0.384 0.000 2.554 9 L HA 0.039 4.378 4.340 -0.001 0.000 0.226 9 L C -0.199 176.711 176.870 0.067 0.000 1.137 9 L CA -0.352 54.588 54.840 0.167 0.000 0.863 9 L CB -0.478 41.639 42.059 0.097 0.000 0.985 9 L HN 0.154 nan 8.230 nan 0.000 0.451 10 D N 1.219 121.662 120.400 0.072 0.000 2.414 10 D HA -0.005 4.635 4.640 -0.001 0.000 0.242 10 D C 0.887 177.157 176.300 -0.050 0.000 1.129 10 D CA 0.172 54.158 54.000 -0.024 0.000 0.885 10 D CB 0.690 41.463 40.800 -0.046 0.000 1.198 10 D HN 0.147 nan 8.370 nan 0.000 0.437 11 N N -0.003 118.652 118.700 -0.076 0.000 2.214 11 N HA 0.039 4.779 4.740 -0.001 0.000 0.214 11 N C -0.413 175.023 175.510 -0.123 0.000 1.132 11 N CA -0.346 52.656 53.050 -0.079 0.000 0.856 11 N CB 0.155 38.611 38.487 -0.051 0.000 1.020 11 N HN 0.162 nan 8.380 nan 0.000 0.509 12 V N -3.888 115.922 119.914 -0.173 0.000 2.962 12 V HA 1.010 5.129 4.120 -0.001 0.000 0.313 12 V C -0.563 175.327 176.094 -0.340 0.000 1.099 12 V CA -1.337 60.805 62.300 -0.262 0.000 0.971 12 V CB 1.291 32.989 31.823 -0.209 0.000 1.028 12 V HN 0.218 nan 8.190 nan 0.000 0.430 13 A N 2.378 124.835 122.820 -0.605 0.000 2.384 13 A HA 0.921 5.240 4.320 -0.001 0.000 0.312 13 A C -0.686 176.654 177.584 -0.407 0.000 1.113 13 A CA -0.822 50.906 52.037 -0.515 0.000 0.779 13 A CB 1.994 20.620 19.000 -0.625 0.000 1.307 13 A HN 1.379 nan 8.150 nan 0.000 0.436 14 V N 1.524 121.401 119.914 -0.063 0.000 2.407 14 V HA 0.544 4.664 4.120 -0.001 0.000 0.278 14 V C 0.858 177.123 176.094 0.285 0.000 1.037 14 V CA -0.310 62.055 62.300 0.108 0.000 0.900 14 V CB 0.966 32.843 31.823 0.091 0.000 0.983 14 V HN 1.160 nan 8.190 nan 0.000 0.459 15 A N 5.114 128.165 122.820 0.385 0.000 2.477 15 A HA 0.508 4.827 4.320 -0.001 0.000 0.246 15 A C 0.683 178.386 177.584 0.199 0.000 1.078 15 A CA -0.073 52.170 52.037 0.343 0.000 0.770 15 A CB 0.125 19.274 19.000 0.249 0.000 1.011 15 A HN 0.920 nan 8.150 nan 0.000 0.494 16 L N 0.970 122.283 121.223 0.151 0.000 2.693 16 L HA 0.378 4.717 4.340 -0.001 0.000 0.235 16 L C 0.916 177.819 176.870 0.055 0.000 1.127 16 L CA 0.620 55.511 54.840 0.086 0.000 0.914 16 L CB -0.171 41.918 42.059 0.050 0.000 1.193 16 L HN 0.797 nan 8.230 nan 0.000 0.502 17 A N -1.128 121.722 122.820 0.050 0.000 2.569 17 A HA 0.525 4.844 4.320 -0.001 0.000 0.290 17 A C -1.416 176.163 177.584 -0.009 0.000 1.136 17 A CA -0.665 51.381 52.037 0.015 0.000 0.710 17 A CB 0.991 19.994 19.000 0.006 0.000 1.303 17 A HN -0.044 nan 8.150 nan 0.000 0.413 18 D N 1.606 121.983 120.400 -0.038 0.000 2.346 18 D HA 0.392 5.032 4.640 -0.001 0.000 0.260 18 D C -0.549 175.701 176.300 -0.084 0.000 1.252 18 D CA 0.856 54.808 54.000 -0.080 0.000 0.895 18 D CB 0.400 41.148 40.800 -0.087 0.000 1.097 18 D HN 0.362 nan 8.370 nan 0.000 0.489 19 L N 1.693 122.849 121.223 -0.111 0.000 2.307 19 L HA 0.548 4.888 4.340 -0.001 0.000 0.284 19 L C 0.581 177.365 176.870 -0.144 0.000 1.023 19 L CA -1.059 53.708 54.840 -0.122 0.000 0.810 19 L CB 1.620 43.584 42.059 -0.159 0.000 1.231 19 L HN 0.276 nan 8.230 nan 0.000 0.423 20 A N 2.476 125.226 122.820 -0.118 0.000 2.340 20 A HA 0.227 4.547 4.320 -0.001 0.000 0.268 20 A C 0.131 177.647 177.584 -0.113 0.000 1.100 20 A CA -0.391 51.582 52.037 -0.107 0.000 0.803 20 A CB 0.431 19.384 19.000 -0.078 0.000 1.043 20 A HN 0.804 nan 8.150 nan 0.000 0.488 21 E N 0.461 120.601 120.200 -0.100 0.000 2.608 21 E HA 0.212 4.561 4.350 -0.001 0.000 0.259 21 E C 1.292 177.849 176.600 -0.071 0.000 0.951 21 E CA 1.349 57.700 56.400 -0.083 0.000 0.945 21 E CB -0.002 29.661 29.700 -0.061 0.000 0.916 21 E HN 1.477 nan 8.360 nan 0.000 0.477 22 G N 3.163 111.921 108.800 -0.070 0.000 2.217 22 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.246 22 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.246 22 G C 0.365 175.227 174.900 -0.064 0.000 0.990 22 G CA 0.230 45.297 45.100 -0.056 0.000 0.627 22 G HN 0.641 nan 8.290 nan 0.000 0.522 23 T N 1.866 116.368 114.554 -0.087 0.000 2.928 23 T HA 0.401 4.751 4.350 -0.001 0.000 0.305 23 T C 0.232 174.876 174.700 -0.093 0.000 1.035 23 T CA 0.497 62.544 62.100 -0.089 0.000 1.145 23 T CB 1.205 70.003 68.868 -0.116 0.000 0.963 23 T HN 0.407 nan 8.240 nan 0.000 0.545 24 E N 1.713 121.877 120.200 -0.060 0.000 2.174 24 E HA 0.460 4.809 4.350 -0.001 0.000 0.282 24 E C -0.843 175.737 176.600 -0.034 0.000 0.992 24 E CA -0.613 55.759 56.400 -0.047 0.000 0.803 24 E CB 1.439 31.125 29.700 -0.023 0.000 1.090 24 E HN 0.262 nan 8.360 nan 0.000 0.396 25 V N 2.326 122.215 119.914 -0.041 0.000 2.555 25 V HA 0.195 4.315 4.120 -0.001 0.000 0.302 25 V C -0.086 176.008 176.094 0.000 0.000 1.038 25 V CA -0.678 61.620 62.300 -0.004 0.000 0.887 25 V CB 1.939 33.730 31.823 -0.054 0.000 0.991 25 V HN 0.591 nan 8.190 nan 0.000 0.434 26 S N 3.910 119.651 115.700 0.068 0.000 2.411 26 S HA 0.561 5.031 4.470 -0.001 0.000 0.294 26 S C -0.766 173.881 174.600 0.077 0.000 1.115 26 S CA -0.357 57.883 58.200 0.067 0.000 1.071 26 S CB 0.811 64.065 63.200 0.089 0.000 0.967 26 S HN 0.835 nan 8.310 nan 0.000 0.488 27 V N 4.790 124.693 119.914 -0.019 0.000 2.569 27 V HA 0.456 4.575 4.120 -0.001 0.000 0.301 27 V C -0.455 175.645 176.094 0.010 0.000 1.044 27 V CA -0.407 61.869 62.300 -0.040 0.000 0.874 27 V CB 1.423 33.037 31.823 -0.348 0.000 1.002 27 V HN 1.033 nan 8.190 nan 0.000 0.424 28 D N 5.319 125.755 120.400 0.060 0.000 2.689 28 D HA -0.194 4.446 4.640 -0.001 0.000 0.237 28 D C 0.621 176.937 176.300 0.027 0.000 1.148 28 D CA 1.500 55.524 54.000 0.040 0.000 0.656 28 D CB -1.014 39.798 40.800 0.021 0.000 1.050 28 D HN 0.989 nan 8.370 nan 0.000 0.426 29 N N -0.643 118.078 118.700 0.035 0.000 2.741 29 N HA -0.221 4.518 4.740 -0.001 0.000 0.251 29 N C -0.785 174.735 175.510 0.018 0.000 1.112 29 N CA 1.729 54.795 53.050 0.026 0.000 0.750 29 N CB -0.717 37.783 38.487 0.021 0.000 1.119 29 N HN 0.770 nan 8.380 nan 0.000 0.561 30 Q N -1.668 118.141 119.800 0.014 0.000 2.544 30 Q HA 0.595 4.934 4.340 -0.001 0.000 0.291 30 Q C -0.728 175.275 176.000 0.004 0.000 1.068 30 Q CA -0.779 55.028 55.803 0.007 0.000 0.785 30 Q CB 1.562 30.300 28.738 0.001 0.000 1.481 30 Q HN 0.012 nan 8.270 nan 0.000 0.430 31 T N 0.923 115.479 114.554 0.003 0.000 2.807 31 T HA 0.508 4.857 4.350 -0.001 0.000 0.279 31 T C -0.789 173.911 174.700 -0.002 0.000 0.993 31 T CA -0.475 61.625 62.100 -0.000 0.000 0.970 31 T CB 1.214 70.084 68.868 0.002 0.000 0.950 31 T HN 0.254 nan 8.240 nan 0.000 0.441 32 V N 3.370 123.281 119.914 -0.004 0.000 2.495 32 V HA 0.493 4.612 4.120 -0.001 0.000 0.298 32 V C 0.161 176.242 176.094 -0.021 0.000 1.031 32 V CA -0.736 61.571 62.300 0.012 0.000 0.871 32 V CB 2.046 33.913 31.823 0.074 0.000 0.988 32 V HN 0.947 nan 8.190 nan 0.000 0.432 33 T N 6.171 120.713 114.554 -0.020 0.000 2.758 33 T HA 0.531 4.880 4.350 -0.001 0.000 0.285 33 T C -0.056 174.607 174.700 -0.060 0.000 0.981 33 T CA -0.329 61.743 62.100 -0.046 0.000 0.965 33 T CB 0.651 69.502 68.868 -0.027 0.000 0.927 33 T HN 0.358 nan 8.240 nan 0.000 0.448 34 L N 3.711 124.860 121.223 -0.123 0.000 2.453 34 L HA 0.290 4.629 4.340 -0.001 0.000 0.272 34 L C 1.594 178.425 176.870 -0.064 0.000 1.182 34 L CA 0.014 54.771 54.840 -0.138 0.000 0.858 34 L CB 0.550 42.468 42.059 -0.236 0.000 1.120 34 L HN 0.614 nan 8.230 nan 0.000 0.474 35 R N 1.337 121.824 120.500 -0.021 0.000 2.397 35 R HA 0.175 4.515 4.340 -0.001 0.000 0.241 35 R C -0.307 175.995 176.300 0.005 0.000 0.914 35 R CA -0.031 56.070 56.100 0.001 0.000 1.071 35 R CB 0.663 30.981 30.300 0.030 0.000 1.116 35 R HN 0.628 nan 8.270 nan 0.000 0.524 36 Q N -0.454 119.342 119.800 -0.008 0.000 2.511 36 Q HA 0.195 4.534 4.340 -0.001 0.000 0.289 36 Q C -1.716 174.230 176.000 -0.090 0.000 1.021 36 Q CA -0.845 54.945 55.803 -0.023 0.000 0.785 36 Q CB 1.762 30.524 28.738 0.040 0.000 1.472 36 Q HN -0.095 nan 8.270 nan 0.000 0.411 37 D N 0.532 120.857 120.400 -0.125 0.000 2.455 37 D HA 0.188 4.827 4.640 -0.001 0.000 0.241 37 D C -0.857 175.261 176.300 -0.303 0.000 1.138 37 D CA 0.382 54.270 54.000 -0.187 0.000 0.877 37 D CB 0.713 41.405 40.800 -0.180 0.000 1.187 37 D HN 0.108 nan 8.370 nan 0.000 0.451 38 V N 2.160 121.893 119.914 -0.301 0.000 2.380 38 V HA 0.485 4.604 4.120 -0.001 0.000 0.286 38 V C 0.496 176.397 176.094 -0.322 0.000 1.015 38 V CA -1.079 61.004 62.300 -0.361 0.000 0.834 38 V CB 1.278 33.016 31.823 -0.142 0.000 1.009 38 V HN 0.692 nan 8.190 nan 0.000 0.428 39 A N 5.666 128.163 122.820 -0.539 0.000 2.466 39 A HA 0.449 4.769 4.320 -0.001 0.000 0.238 39 A C 0.823 178.280 177.584 -0.212 0.000 1.074 39 A CA -0.285 51.478 52.037 -0.456 0.000 0.774 39 A CB 0.158 18.715 19.000 -0.738 0.000 1.015 39 A HN 1.018 nan 8.150 nan 0.000 0.498 40 R N 0.874 121.325 120.500 -0.082 0.000 2.640 40 R HA 0.352 4.691 4.340 -0.001 0.000 0.270 40 R C 0.871 177.259 176.300 0.146 0.000 1.024 40 R CA 0.437 56.561 56.100 0.039 0.000 1.085 40 R CB -0.225 30.093 30.300 0.030 0.000 0.963 40 R HN 1.995 nan 8.270 nan 0.000 0.426 41 G N 0.809 109.721 108.800 0.187 0.000 2.205 41 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.261 41 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.261 41 G C 0.005 175.097 174.900 0.320 0.000 0.980 41 G CA 0.423 45.662 45.100 0.233 0.000 0.632 41 G HN 0.861 nan 8.290 nan 0.000 0.533 42 H N 0.588 119.743 119.070 0.142 0.000 2.488 42 H HA 0.450 5.006 4.556 -0.001 0.000 0.347 42 H C 0.234 175.712 175.328 0.250 0.000 1.174 42 H CA -0.476 55.698 56.048 0.210 0.000 1.307 42 H CB 0.963 30.834 29.762 0.181 0.000 1.517 42 H HN 0.138 nan 8.280 nan 0.000 0.554 43 K N 1.714 122.334 120.400 0.368 0.000 2.144 43 K HA 0.248 4.567 4.320 -0.001 0.000 0.270 43 K C -0.795 176.024 176.600 0.365 0.000 1.005 43 K CA -0.268 56.150 56.287 0.218 0.000 0.932 43 K CB 0.793 33.339 32.500 0.077 0.000 1.021 43 K HN 0.323 nan 8.250 nan 0.000 0.462 44 F N -1.208 118.819 119.950 0.128 0.000 2.613 44 F HA 0.673 5.200 4.527 -0.001 0.000 0.314 44 F C -0.833 174.989 175.800 0.036 0.000 1.075 44 F CA -1.569 56.492 58.000 0.103 0.000 0.945 44 F CB 1.017 40.069 39.000 0.087 0.000 1.310 44 F HN 0.410 nan 8.300 nan 0.000 0.467 45 A N 2.899 125.812 122.820 0.155 0.000 2.362 45 A HA 0.507 4.826 4.320 -0.001 0.000 0.276 45 A C 0.392 178.003 177.584 0.046 0.000 1.153 45 A CA -0.598 51.460 52.037 0.035 0.000 0.813 45 A CB 0.182 19.219 19.000 0.061 0.000 1.081 45 A HN 1.008 nan 8.150 nan 0.000 0.507 46 L N 1.877 123.063 121.223 -0.062 0.000 2.375 46 L HA 0.098 4.437 4.340 -0.001 0.000 0.215 46 L C 1.275 178.141 176.870 -0.007 0.000 1.108 46 L CA 1.178 55.992 54.840 -0.043 0.000 0.830 46 L CB -0.318 41.676 42.059 -0.109 0.000 0.959 46 L HN 0.918 nan 8.230 nan 0.000 0.457 47 T N -5.419 109.131 114.554 -0.006 0.000 2.812 47 T HA 0.337 4.687 4.350 -0.001 0.000 0.294 47 T C -0.806 173.899 174.700 0.009 0.000 1.159 47 T CA -0.997 61.104 62.100 0.002 0.000 1.008 47 T CB 1.941 70.805 68.868 -0.006 0.000 1.289 47 T HN -0.258 nan 8.240 nan 0.000 0.514 48 D N 0.766 121.173 120.400 0.011 0.000 2.455 48 D HA 0.328 4.968 4.640 -0.001 0.000 0.241 48 D C -0.284 176.019 176.300 0.005 0.000 1.138 48 D CA 0.304 54.311 54.000 0.012 0.000 0.877 48 D CB 0.297 41.104 40.800 0.011 0.000 1.187 48 D HN 0.509 nan 8.370 nan 0.000 0.451 49 I N 1.894 122.467 120.570 0.005 0.000 2.420 49 I HA 0.346 4.515 4.170 -0.001 0.000 0.282 49 I C 0.377 176.499 176.117 0.008 0.000 1.019 49 I CA -0.898 60.403 61.300 0.002 0.000 1.130 49 I CB 1.399 39.394 38.000 -0.007 0.000 1.262 49 I HN 0.283 nan 8.210 nan 0.000 0.454 50 A N 6.059 128.885 122.820 0.010 0.000 2.406 50 A HA 0.181 4.500 4.320 -0.001 0.000 0.243 50 A C 0.422 178.018 177.584 0.020 0.000 1.082 50 A CA -0.268 51.776 52.037 0.012 0.000 0.786 50 A CB 0.319 19.324 19.000 0.008 0.000 1.029 50 A HN 0.782 nan 8.150 nan 0.000 0.495 51 K N 0.326 120.739 120.400 0.022 0.000 2.491 51 K HA 0.223 4.543 4.320 -0.001 0.000 0.279 51 K C 1.214 177.835 176.600 0.035 0.000 1.026 51 K CA 1.281 57.589 56.287 0.035 0.000 1.070 51 K CB -0.340 32.176 32.500 0.027 0.000 0.887 51 K HN 1.641 nan 8.250 nan 0.000 0.481 52 G N 1.975 110.821 108.800 0.076 0.000 2.241 52 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.244 52 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.244 52 G C 0.138 175.059 174.900 0.035 0.000 0.998 52 G CA 0.067 45.182 45.100 0.026 0.000 0.621 52 G HN 0.956 nan 8.290 nan 0.000 0.519 53 A N 0.084 122.935 122.820 0.052 0.000 2.371 53 A HA 0.629 4.948 4.320 -0.001 0.000 0.257 53 A C 0.433 178.062 177.584 0.074 0.000 1.089 53 A CA 0.319 52.379 52.037 0.039 0.000 0.794 53 A CB 0.121 19.132 19.000 0.019 0.000 1.029 53 A HN 0.593 nan 8.150 nan 0.000 0.488 54 N N -0.260 118.471 118.700 0.052 0.000 2.492 54 N HA 0.314 5.053 4.740 -0.001 0.000 0.260 54 N C -0.661 174.857 175.510 0.013 0.000 1.215 54 N CA -0.163 52.918 53.050 0.052 0.000 0.923 54 N CB 0.762 39.264 38.487 0.026 0.000 1.092 54 N HN 0.382 nan 8.380 nan 0.000 0.448 55 V N 3.817 123.728 119.914 -0.006 0.000 2.461 55 V HA 0.208 4.327 4.120 -0.001 0.000 0.275 55 V C 0.110 176.172 176.094 -0.054 0.000 1.047 55 V CA -0.307 61.965 62.300 -0.048 0.000 0.955 55 V CB 0.596 32.372 31.823 -0.078 0.000 0.988 55 V HN 0.519 nan 8.190 nan 0.000 0.471 56 I N 5.566 126.093 120.570 -0.071 0.000 2.362 56 I HA 0.556 4.726 4.170 -0.001 0.000 0.289 56 I C -0.110 175.924 176.117 -0.138 0.000 0.994 56 I CA -0.406 60.845 61.300 -0.081 0.000 1.158 56 I CB 1.277 39.239 38.000 -0.064 0.000 1.315 56 I HN 0.633 nan 8.210 nan 0.000 0.451 57 K N 5.275 125.566 120.400 -0.183 0.000 2.498 57 K HA 0.393 4.712 4.320 -0.001 0.000 0.254 57 K C -0.870 175.526 176.600 -0.339 0.000 0.933 57 K CA -0.374 55.674 56.287 -0.399 0.000 0.806 57 K CB 1.596 33.710 32.500 -0.644 0.000 1.301 57 K HN 0.378 nan 8.250 nan 0.000 0.432 58 Y N 0.863 121.159 120.300 -0.007 0.000 4.753 58 Y HA -0.290 4.260 4.550 -0.001 0.000 0.232 58 Y C 0.902 176.712 175.900 -0.151 0.000 1.029 58 Y CA 1.125 59.224 58.100 -0.001 0.000 1.996 58 Y CB -2.264 36.189 38.460 -0.011 0.000 1.602 58 Y HN 1.046 nan 8.280 nan 0.000 0.621 59 G N -0.832 107.830 108.800 -0.231 0.000 2.179 59 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.260 59 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.260 59 G C -0.075 174.654 174.900 -0.285 0.000 0.977 59 G CA 0.204 44.895 45.100 -0.682 0.000 0.641 59 G HN 0.511 nan 8.290 nan 0.000 0.533 60 L N 1.376 122.543 121.223 -0.095 0.000 2.334 60 L HA 0.546 4.886 4.340 -0.001 0.000 0.273 60 L C -2.014 174.847 176.870 -0.014 0.000 1.013 60 L CA -2.611 52.214 54.840 -0.025 0.000 0.816 60 L CB 2.246 44.340 42.059 0.059 0.000 1.278 60 L HN -0.129 nan 8.230 nan 0.000 0.431 61 P HA 0.114 nan 4.420 nan 0.000 0.281 61 P C 0.288 177.602 177.300 0.022 0.000 1.286 61 P CA 0.006 63.107 63.100 0.003 0.000 0.772 61 P CB 0.527 32.232 31.700 0.008 0.000 0.862 62 I N 0.781 121.360 120.570 0.016 0.000 4.057 62 I HA 0.521 4.690 4.170 -0.001 0.000 0.334 62 I C 0.608 176.724 176.117 -0.001 0.000 1.308 62 I CA -0.109 61.207 61.300 0.027 0.000 1.125 62 I CB 0.375 38.404 38.000 0.048 0.000 1.034 62 I HN 0.390 nan 8.210 nan 0.000 0.401 63 G N 0.909 109.712 108.800 0.005 0.000 2.360 63 G HA2 0.348 4.308 3.960 -0.001 0.000 0.276 63 G HA3 0.348 4.308 3.960 -0.001 0.000 0.276 63 G C -1.960 172.972 174.900 0.053 0.000 1.256 63 G CA -0.206 44.879 45.100 -0.025 0.000 0.890 63 G HN 0.406 nan 8.290 nan 0.000 0.486 64 Y N -2.004 118.266 120.300 -0.050 0.000 2.609 64 Y HA 0.842 5.391 4.550 -0.001 0.000 0.336 64 Y C -0.008 175.857 175.900 -0.059 0.000 1.129 64 Y CA -1.170 56.900 58.100 -0.049 0.000 1.040 64 Y CB 1.108 39.545 38.460 -0.038 0.000 1.310 64 Y HN 1.346 nan 8.280 nan 0.000 0.460 65 A N 2.540 125.432 122.820 0.120 0.000 2.388 65 A HA 0.469 4.789 4.320 -0.001 0.000 0.257 65 A C 0.202 177.846 177.584 0.100 0.000 1.095 65 A CA -0.611 51.439 52.037 0.022 0.000 0.791 65 A CB 0.169 19.180 19.000 0.019 0.000 1.029 65 A HN 0.981 nan 8.150 nan 0.000 0.489 66 L N 0.900 122.122 121.223 -0.003 0.000 2.509 66 L HA 0.328 4.667 4.340 -0.001 0.000 0.222 66 L C 0.991 177.882 176.870 0.035 0.000 1.123 66 L CA 0.931 55.794 54.840 0.039 0.000 0.856 66 L CB -0.237 41.804 42.059 -0.029 0.000 0.985 66 L HN 0.833 nan 8.230 nan 0.000 0.456 67 A N -1.472 121.357 122.820 0.015 0.000 2.599 67 A HA 0.406 4.726 4.320 -0.001 0.000 0.290 67 A C -1.491 176.101 177.584 0.012 0.000 1.101 67 A CA -0.805 51.242 52.037 0.017 0.000 0.674 67 A CB 0.779 19.788 19.000 0.014 0.000 1.277 67 A HN -0.068 nan 8.150 nan 0.000 0.419 68 D N 0.950 121.360 120.400 0.016 0.000 2.487 68 D HA 0.330 4.969 4.640 -0.001 0.000 0.243 68 D C -0.344 175.965 176.300 0.015 0.000 1.154 68 D CA 1.203 55.213 54.000 0.015 0.000 0.876 68 D CB 0.434 41.245 40.800 0.017 0.000 1.161 68 D HN 0.395 nan 8.370 nan 0.000 0.478 69 I N 1.408 121.985 120.570 0.012 0.000 2.433 69 I HA 0.394 4.564 4.170 -0.001 0.000 0.292 69 I C 0.250 176.382 176.117 0.027 0.000 1.001 69 I CA -0.980 60.330 61.300 0.017 0.000 1.119 69 I CB 1.845 39.845 38.000 -0.001 0.000 1.289 69 I HN 0.262 nan 8.210 nan 0.000 0.438 70 A N 4.682 127.526 122.820 0.040 0.000 2.310 70 A HA 0.772 5.091 4.320 -0.001 0.000 0.299 70 A C 0.381 177.997 177.584 0.052 0.000 1.147 70 A CA -0.517 51.544 52.037 0.040 0.000 0.818 70 A CB 0.769 19.793 19.000 0.041 0.000 1.096 70 A HN 0.870 nan 8.150 nan 0.000 0.495 71 A N 1.089 123.935 122.820 0.045 0.000 2.598 71 A HA 0.420 4.739 4.320 -0.001 0.000 0.239 71 A C 1.668 179.300 177.584 0.081 0.000 1.032 71 A CA 1.154 53.225 52.037 0.058 0.000 0.760 71 A CB -0.782 18.242 19.000 0.040 0.000 0.946 71 A HN 2.784 nan 8.150 nan 0.000 0.512 72 G N 1.483 110.367 108.800 0.139 0.000 2.199 72 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.254 72 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.254 72 G C 0.122 175.106 174.900 0.141 0.000 0.982 72 G CA 0.562 45.746 45.100 0.140 0.000 0.632 72 G HN 0.914 nan 8.290 nan 0.000 0.529 73 E N 0.236 120.528 120.200 0.153 0.000 2.349 73 E HA 0.312 4.662 4.350 -0.001 0.000 0.262 73 E C 0.242 177.011 176.600 0.280 0.000 1.088 73 E CA -0.679 55.828 56.400 0.178 0.000 0.899 73 E CB 0.593 30.381 29.700 0.146 0.000 1.044 73 E HN 0.474 nan 8.360 nan 0.000 0.420 74 H N 1.183 120.365 119.070 0.186 0.000 2.848 74 H HA 0.136 4.692 4.556 -0.001 0.000 0.317 74 H C -1.004 174.490 175.328 0.278 0.000 1.046 74 H CA -0.479 55.718 56.048 0.248 0.000 1.470 74 H CB 0.487 30.373 29.762 0.207 0.000 1.483 74 H HN 0.042 nan 8.280 nan 0.000 0.548 75 V N 6.350 126.344 119.914 0.134 0.000 2.357 75 V HA 0.240 4.360 4.120 -0.001 0.000 0.284 75 V C -0.460 175.596 176.094 -0.064 0.000 1.018 75 V CA -0.336 61.931 62.300 -0.056 0.000 0.841 75 V CB 1.128 32.948 31.823 -0.006 0.000 0.991 75 V HN 0.868 nan 8.190 nan 0.000 0.437 76 H N 2.904 121.743 119.070 -0.385 0.000 3.150 76 H HA 0.591 5.147 4.556 -0.001 0.000 0.270 76 H C 1.029 176.212 175.328 -0.242 0.000 1.573 76 H CA 0.172 56.075 56.048 -0.241 0.000 1.195 76 H CB 1.375 31.046 29.762 -0.151 0.000 1.874 76 H HN 0.417 nan 8.280 nan 0.000 0.691 77 A N -0.141 122.492 122.820 -0.311 0.000 2.019 77 A HA -0.182 4.138 4.320 -0.001 0.000 0.219 77 A C 1.844 179.383 177.584 -0.076 0.000 1.164 77 A CA 1.985 53.895 52.037 -0.212 0.000 0.644 77 A CB -1.096 17.800 19.000 -0.173 0.000 0.805 77 A HN 0.756 nan 8.150 nan 0.000 0.449 78 H N 0.330 119.377 119.070 -0.039 0.000 2.423 78 H HA -0.059 4.496 4.556 -0.001 0.000 0.297 78 H C 0.908 176.213 175.328 -0.039 0.000 1.075 78 H CA 1.496 57.533 56.048 -0.018 0.000 1.342 78 H CB -0.338 29.433 29.762 0.015 0.000 1.395 78 H HN 0.638 nan 8.280 nan 0.000 0.530 79 N N 0.644 118.970 118.700 -0.622 0.000 2.159 79 N HA 0.030 4.769 4.740 -0.001 0.000 0.217 79 N C -0.183 175.151 175.510 -0.293 0.000 1.223 79 N CA 0.390 53.200 53.050 -0.400 0.000 0.896 79 N CB 0.630 38.843 38.487 -0.457 0.000 1.064 79 N HN 0.431 nan 8.380 nan 0.000 0.518 80 T N -2.861 111.506 114.554 -0.313 0.000 2.896 80 T HA 0.541 4.890 4.350 -0.001 0.000 0.297 80 T C -0.996 173.496 174.700 -0.346 0.000 1.108 80 T CA -0.943 60.974 62.100 -0.305 0.000 1.004 80 T CB 2.680 71.383 68.868 -0.274 0.000 1.159 80 T HN 0.096 nan 8.240 nan 0.000 0.499 81 R N 0.722 120.910 120.500 -0.521 0.000 2.445 81 R HA 0.578 4.917 4.340 -0.001 0.000 0.308 81 R C -0.769 175.275 176.300 -0.427 0.000 0.961 81 R CA -0.480 55.320 56.100 -0.499 0.000 0.862 81 R CB 1.391 31.297 30.300 -0.656 0.000 1.144 81 R HN 0.815 nan 8.270 nan 0.000 0.447 82 T N 3.244 117.647 114.554 -0.253 0.000 2.806 82 T HA 0.177 4.526 4.350 -0.001 0.000 0.290 82 T C 0.423 175.065 174.700 -0.098 0.000 0.966 82 T CA -0.439 61.567 62.100 -0.156 0.000 1.060 82 T CB 0.821 69.620 68.868 -0.115 0.000 0.927 82 T HN 0.494 nan 8.240 nan 0.000 0.485 83 N N 1.938 120.612 118.700 -0.044 0.000 2.187 83 N HA 0.268 5.007 4.740 -0.001 0.000 0.212 83 N C 0.309 175.825 175.510 0.010 0.000 1.152 83 N CA -0.094 52.960 53.050 0.007 0.000 0.872 83 N CB 0.028 38.553 38.487 0.063 0.000 1.025 83 N HN 0.527 nan 8.380 nan 0.000 0.514 84 L N 0.000 121.224 121.223 0.001 0.000 2.949 84 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 84 L CA 0.000 54.842 54.840 0.004 0.000 0.813 84 L CB 0.000 42.063 42.059 0.006 0.000 0.961 84 L HN 0.000 nan 8.230 nan 0.000 0.502