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 3b83_1_B DATA FIRST_RESID 1 DATA SEQUENCE LQPPFNIKVT NITLTTAVVT WQPPILPIEG ILVTFGRKND PSDETTVDLT DATA SEQUENCE SSITSLTLTN LEPNTTYEIR IVARNGQQYS PPVSTTFTTG SL 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 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.889 176.870 0.032 0.000 1.165 1 L CA 0.000 54.852 54.840 0.020 0.000 0.813 1 L CB 0.000 42.066 42.059 0.011 0.000 0.961 2 Q N 5.456 125.278 119.800 0.038 0.000 2.314 2 Q HA 0.421 4.760 4.340 -0.000 0.000 0.258 2 Q C -2.284 173.763 176.000 0.079 0.000 0.954 2 Q CA -1.527 54.308 55.803 0.054 0.000 0.890 2 Q CB 0.786 29.556 28.738 0.054 0.000 1.210 2 Q HN 0.357 nan 8.270 nan 0.000 0.410 3 P HA 0.388 nan 4.420 nan 0.000 0.281 3 P C -2.600 174.808 177.300 0.180 0.000 1.281 3 P CA -1.733 61.428 63.100 0.102 0.000 0.811 3 P CB 0.353 32.102 31.700 0.082 0.000 1.154 4 P HA 0.303 nan 4.420 nan 0.000 0.275 4 P C -0.662 176.821 177.300 0.305 0.000 1.266 4 P CA 0.103 63.322 63.100 0.198 0.000 0.793 4 P CB 0.199 31.941 31.700 0.069 0.000 1.074 5 F N -3.363 116.659 119.950 0.120 0.000 2.950 5 F HA 0.546 5.073 4.527 -0.000 0.000 0.327 5 F C -0.004 175.867 175.800 0.118 0.000 1.197 5 F CA -1.219 56.837 58.000 0.095 0.000 0.954 5 F CB 0.123 39.163 39.000 0.067 0.000 1.442 5 F HN 0.135 nan 8.300 nan 0.000 0.509 6 N N 0.959 119.803 118.700 0.240 0.000 2.710 6 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 6 N C -0.516 175.031 175.510 0.062 0.000 1.059 6 N CA 0.857 53.972 53.050 0.109 0.000 0.720 6 N CB -0.882 37.608 38.487 0.005 0.000 0.983 6 N HN 0.586 nan 8.380 nan 0.000 0.544 7 I N 0.563 121.200 120.570 0.112 0.000 2.752 7 I HA -0.097 4.073 4.170 -0.000 0.000 0.289 7 I C 0.834 177.010 176.117 0.099 0.000 1.197 7 I CA 1.012 62.395 61.300 0.139 0.000 1.432 7 I CB 0.302 38.383 38.000 0.135 0.000 1.359 7 I HN -0.111 nan 8.210 nan 0.000 0.571 8 K N 5.328 125.777 120.400 0.080 0.000 2.443 8 K HA 0.559 4.879 4.320 -0.000 0.000 0.252 8 K C -1.393 175.200 176.600 -0.011 0.000 0.933 8 K CA -0.715 55.589 56.287 0.028 0.000 0.792 8 K CB 2.809 35.306 32.500 -0.005 0.000 1.185 8 K HN 0.250 nan 8.250 nan 0.000 0.425 9 V N 2.602 122.485 119.914 -0.051 0.000 2.347 9 V HA 0.306 4.426 4.120 -0.000 0.000 0.280 9 V C -0.011 175.976 176.094 -0.179 0.000 1.021 9 V CA -0.375 61.810 62.300 -0.192 0.000 0.847 9 V CB 1.435 33.057 31.823 -0.334 0.000 0.990 9 V HN 0.778 nan 8.190 nan 0.000 0.444 10 T N 3.253 117.694 114.554 -0.188 0.000 2.927 10 T HA 0.382 4.732 4.350 -0.000 0.000 0.286 10 T C 0.216 174.824 174.700 -0.154 0.000 1.040 10 T CA -0.520 61.497 62.100 -0.138 0.000 1.010 10 T CB 0.813 69.617 68.868 -0.106 0.000 1.177 10 T HN 0.825 nan 8.240 nan 0.000 0.546 11 N N 0.943 119.580 118.700 -0.105 0.000 2.686 11 N HA -0.150 4.590 4.740 -0.000 0.000 0.261 11 N C -0.674 174.774 175.510 -0.104 0.000 1.001 11 N CA 0.288 53.284 53.050 -0.091 0.000 0.764 11 N CB -1.308 37.126 38.487 -0.088 0.000 0.898 11 N HN 0.448 nan 8.380 nan 0.000 0.544 12 I N 0.037 120.553 120.570 -0.091 0.000 2.441 12 I HA 0.164 4.333 4.170 -0.000 0.000 0.287 12 I C 1.434 177.544 176.117 -0.012 0.000 1.049 12 I CA -0.125 61.134 61.300 -0.068 0.000 1.381 12 I CB 0.718 38.708 38.000 -0.016 0.000 1.409 12 I HN 0.341 nan 8.210 nan 0.000 0.523 13 T N 2.615 117.169 114.554 -0.000 0.000 2.678 13 T HA 0.455 4.805 4.350 -0.000 0.000 0.260 13 T C 0.997 175.723 174.700 0.044 0.000 0.932 13 T CA -0.799 61.309 62.100 0.014 0.000 1.043 13 T CB 0.685 69.550 68.868 -0.004 0.000 1.413 13 T HN 0.399 nan 8.240 nan 0.000 0.568 14 L N 0.856 122.102 121.223 0.037 0.000 2.109 14 L HA 0.089 4.429 4.340 -0.000 0.000 0.207 14 L C 2.338 179.245 176.870 0.061 0.000 1.086 14 L CA 1.731 56.602 54.840 0.051 0.000 0.760 14 L CB -0.469 41.612 42.059 0.037 0.000 0.910 14 L HN 1.019 nan 8.230 nan 0.000 0.437 15 T N -5.581 108.996 114.554 0.039 0.000 3.144 15 T HA 0.160 4.510 4.350 -0.000 0.000 0.290 15 T C 0.326 175.023 174.700 -0.004 0.000 0.966 15 T CA 0.138 62.257 62.100 0.032 0.000 0.907 15 T CB 0.076 68.960 68.868 0.027 0.000 1.152 15 T HN 0.229 nan 8.240 nan 0.000 0.532 16 T N -0.905 113.639 114.554 -0.017 0.000 2.864 16 T HA 0.864 5.214 4.350 -0.000 0.000 0.299 16 T C -1.284 173.354 174.700 -0.102 0.000 1.166 16 T CA -0.494 61.566 62.100 -0.067 0.000 1.007 16 T CB 1.894 70.721 68.868 -0.067 0.000 1.219 16 T HN 0.872 nan 8.240 nan 0.000 0.506 17 A N 0.783 123.490 122.820 -0.188 0.000 2.589 17 A HA 0.691 5.010 4.320 -0.000 0.000 0.296 17 A C -1.310 176.097 177.584 -0.294 0.000 1.062 17 A CA -0.786 51.061 52.037 -0.317 0.000 0.686 17 A CB 1.616 20.218 19.000 -0.663 0.000 1.282 17 A HN 1.052 nan 8.150 nan 0.000 0.404 18 V N 1.616 121.368 119.914 -0.270 0.000 2.394 18 V HA 0.529 4.649 4.120 -0.000 0.000 0.282 18 V C -0.307 175.667 176.094 -0.199 0.000 1.031 18 V CA -0.473 61.706 62.300 -0.201 0.000 0.881 18 V CB 1.409 33.139 31.823 -0.154 0.000 0.982 18 V HN 0.687 nan 8.190 nan 0.000 0.451 19 V N 4.486 124.325 119.914 -0.125 0.000 2.384 19 V HA 0.719 4.838 4.120 -0.000 0.000 0.287 19 V C 0.213 176.331 176.094 0.040 0.000 1.020 19 V CA -0.294 62.002 62.300 -0.007 0.000 0.850 19 V CB 1.708 33.589 31.823 0.096 0.000 0.987 19 V HN 1.036 nan 8.190 nan 0.000 0.436 20 T N 1.421 115.993 114.554 0.029 0.000 2.906 20 T HA 0.864 5.214 4.350 -0.000 0.000 0.295 20 T C -1.283 173.452 174.700 0.059 0.000 1.075 20 T CA -0.703 61.293 62.100 -0.174 0.000 1.005 20 T CB 2.325 71.049 68.868 -0.240 0.000 1.136 20 T HN 1.006 nan 8.240 nan 0.000 0.498 21 W N 0.126 121.363 121.300 -0.104 0.000 3.213 21 W HA 0.668 5.328 4.660 -0.000 0.000 0.318 21 W C -1.437 174.955 176.519 -0.211 0.000 1.248 21 W CA -1.044 56.215 57.345 -0.143 0.000 1.187 21 W CB 1.095 30.498 29.460 -0.095 0.000 1.403 21 W HN 0.539 nan 8.180 nan 0.000 0.556 22 Q N 2.589 122.274 119.800 -0.192 0.000 2.331 22 Q HA 0.373 4.713 4.340 -0.000 0.000 0.257 22 Q C -2.196 173.670 176.000 -0.222 0.000 0.957 22 Q CA -1.949 53.617 55.803 -0.396 0.000 0.923 22 Q CB 1.418 29.635 28.738 -0.869 0.000 1.212 22 Q HN 0.162 nan 8.270 nan 0.000 0.443 23 P HA 0.059 nan 4.420 nan 0.000 0.268 23 P C -2.288 175.107 177.300 0.158 0.000 1.208 23 P CA -0.769 62.415 63.100 0.140 0.000 0.777 23 P CB -0.062 31.710 31.700 0.119 0.000 0.875 24 P HA -0.020 nan 4.420 nan 0.000 0.271 24 P C 0.866 178.292 177.300 0.210 0.000 1.233 24 P CA 0.292 63.543 63.100 0.253 0.000 0.795 24 P CB 0.125 31.921 31.700 0.159 0.000 0.936 25 I N -1.702 118.971 120.570 0.172 0.000 2.353 25 I HA -0.080 4.090 4.170 -0.000 0.000 0.248 25 I C 0.469 176.630 176.117 0.074 0.000 1.119 25 I CA 1.118 62.484 61.300 0.109 0.000 1.417 25 I CB -0.620 37.413 38.000 0.056 0.000 1.078 25 I HN 0.087 nan 8.210 nan 0.000 0.421 26 L N 0.883 122.146 121.223 0.067 0.000 2.334 26 L HA 0.505 4.845 4.340 -0.000 0.000 0.275 26 L C -2.311 174.588 176.870 0.049 0.000 1.036 26 L CA -1.874 52.994 54.840 0.047 0.000 0.807 26 L CB -0.531 41.548 42.059 0.034 0.000 1.231 26 L HN -0.235 nan 8.230 nan 0.000 0.438 27 P HA 0.287 nan 4.420 nan 0.000 0.267 27 P C -0.986 176.329 177.300 0.026 0.000 1.200 27 P CA 0.018 63.137 63.100 0.032 0.000 0.772 27 P CB 0.373 32.086 31.700 0.021 0.000 0.855 28 I N -2.014 118.573 120.570 0.027 0.000 2.607 28 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 28 I C 0.337 176.459 176.117 0.009 0.000 1.129 28 I CA -0.838 60.469 61.300 0.013 0.000 1.042 28 I CB 2.668 40.682 38.000 0.023 0.000 1.242 28 I HN 0.181 nan 8.210 nan 0.000 0.421 29 E N 3.760 123.952 120.200 -0.013 0.000 2.515 29 E HA 0.256 4.605 4.350 -0.000 0.000 0.201 29 E C 0.701 177.297 176.600 -0.006 0.000 1.071 29 E CA 0.449 56.842 56.400 -0.013 0.000 0.880 29 E CB 0.230 29.911 29.700 -0.031 0.000 0.828 29 E HN 0.915 nan 8.360 nan 0.000 0.540 30 G N 0.143 108.942 108.800 -0.003 0.000 2.338 30 G HA2 0.440 4.400 3.960 -0.000 0.000 0.295 30 G HA3 0.440 4.400 3.960 -0.000 0.000 0.295 30 G C -1.719 173.189 174.900 0.013 0.000 1.461 30 G CA -0.901 44.206 45.100 0.011 0.000 0.817 30 G HN 0.013 nan 8.290 nan 0.000 0.556 31 I N 0.111 120.696 120.570 0.025 0.000 2.656 31 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 31 I C -0.822 175.286 176.117 -0.015 0.000 1.144 31 I CA -0.830 60.466 61.300 -0.007 0.000 1.038 31 I CB 2.430 40.413 38.000 -0.028 0.000 1.244 31 I HN 0.298 nan 8.210 nan 0.000 0.420 32 L N 6.488 127.695 121.223 -0.027 0.000 2.313 32 L HA 0.597 4.937 4.340 -0.000 0.000 0.283 32 L C -0.916 175.905 176.870 -0.082 0.000 1.013 32 L CA -0.827 54.002 54.840 -0.017 0.000 0.816 32 L CB 1.894 43.974 42.059 0.034 0.000 1.236 32 L HN 0.217 nan 8.230 nan 0.000 0.419 33 V N 2.087 121.964 119.914 -0.062 0.000 2.448 33 V HA 0.554 4.673 4.120 -0.000 0.000 0.295 33 V C -0.088 176.028 176.094 0.036 0.000 1.025 33 V CA -0.403 61.862 62.300 -0.058 0.000 0.859 33 V CB 1.965 33.750 31.823 -0.064 0.000 0.988 33 V HN 0.759 nan 8.190 nan 0.000 0.431 34 T N 5.638 120.215 114.554 0.040 0.000 2.876 34 T HA 0.849 5.199 4.350 -0.000 0.000 0.289 34 T C -0.820 173.954 174.700 0.123 0.000 1.014 34 T CA -0.338 61.749 62.100 -0.022 0.000 0.986 34 T CB 1.435 70.266 68.868 -0.061 0.000 1.021 34 T HN 0.605 nan 8.240 nan 0.000 0.458 35 F N -0.947 119.034 119.950 0.052 0.000 2.654 35 F HA 0.926 5.453 4.527 -0.000 0.000 0.308 35 F C -0.178 175.701 175.800 0.132 0.000 1.108 35 F CA -0.965 57.098 58.000 0.106 0.000 0.957 35 F CB 1.323 40.398 39.000 0.124 0.000 1.309 35 F HN 0.978 nan 8.300 nan 0.000 0.446 36 G N 0.904 109.947 108.800 0.404 0.000 2.316 36 G HA2 0.336 4.296 3.960 -0.000 0.000 0.296 36 G HA3 0.336 4.296 3.960 -0.000 0.000 0.296 36 G C -1.948 173.061 174.900 0.181 0.000 1.399 36 G CA -1.509 43.786 45.100 0.326 0.000 0.833 36 G HN 0.825 nan 8.290 nan 0.000 0.565 37 R N 0.447 120.885 120.500 -0.102 0.000 2.502 37 R HA 0.071 4.410 4.340 -0.000 0.000 0.292 37 R C 1.725 177.898 176.300 -0.211 0.000 0.998 37 R CA 0.380 56.228 56.100 -0.420 0.000 1.056 37 R CB 0.785 30.877 30.300 -0.345 0.000 0.939 37 R HN 0.656 nan 8.270 nan 0.000 0.411 38 K N 2.602 122.867 120.400 -0.225 0.000 2.044 38 K HA -0.179 4.141 4.320 -0.000 0.000 0.210 38 K C 0.224 176.765 176.600 -0.098 0.000 1.049 38 K CA 1.395 57.610 56.287 -0.121 0.000 0.927 38 K CB 0.155 32.586 32.500 -0.115 0.000 0.713 38 K HN 0.476 nan 8.250 nan 0.000 0.443 39 N N 2.058 120.688 118.700 -0.118 0.000 3.298 39 N HA 0.026 4.766 4.740 -0.000 0.000 0.292 39 N C -1.367 174.093 175.510 -0.083 0.000 1.271 39 N CA 0.279 53.276 53.050 -0.087 0.000 1.184 39 N CB 0.657 39.094 38.487 -0.083 0.000 1.452 39 N HN 0.234 nan 8.380 nan 0.000 0.534 40 D N 0.123 120.480 120.400 -0.071 0.000 2.334 40 D HA 0.104 4.744 4.640 -0.000 0.000 0.182 40 D C -2.435 173.835 176.300 -0.050 0.000 1.157 40 D CA -0.649 53.315 54.000 -0.060 0.000 0.807 40 D CB 1.720 42.478 40.800 -0.070 0.000 2.649 40 D HN 0.003 nan 8.370 nan 0.000 0.494 41 P HA 0.064 nan 4.420 nan 0.000 0.232 41 P C 1.351 178.627 177.300 -0.040 0.000 1.170 41 P CA 0.421 63.497 63.100 -0.040 0.000 0.824 41 P CB 0.400 32.079 31.700 -0.036 0.000 0.896 42 S N -0.802 114.877 115.700 -0.035 0.000 2.368 42 S HA -0.125 4.345 4.470 -0.000 0.000 0.224 42 S C 1.138 175.718 174.600 -0.033 0.000 1.029 42 S CA 0.892 59.073 58.200 -0.032 0.000 0.988 42 S CB -1.257 61.927 63.200 -0.026 0.000 0.838 42 S HN 0.098 nan 8.310 nan 0.000 0.462 43 D N 1.899 122.281 120.400 -0.030 0.000 2.393 43 D HA 0.294 4.934 4.640 -0.000 0.000 0.232 43 D C -0.647 175.633 176.300 -0.034 0.000 1.192 43 D CA 0.155 54.143 54.000 -0.021 0.000 0.882 43 D CB 0.244 41.040 40.800 -0.006 0.000 1.038 43 D HN 0.589 nan 8.370 nan 0.000 0.499 44 E N 2.505 122.665 120.200 -0.066 0.000 2.451 44 E HA 0.196 4.546 4.350 -0.000 0.000 0.295 44 E C -1.805 174.673 176.600 -0.203 0.000 0.966 44 E CA -0.625 55.702 56.400 -0.121 0.000 0.808 44 E CB 1.585 31.228 29.700 -0.094 0.000 1.242 44 E HN 0.332 nan 8.360 nan 0.000 0.412 45 T N 1.417 115.728 114.554 -0.406 0.000 2.893 45 T HA 0.686 5.036 4.350 -0.000 0.000 0.291 45 T C -1.053 173.320 174.700 -0.546 0.000 1.028 45 T CA -0.174 61.648 62.100 -0.463 0.000 0.995 45 T CB 1.907 70.486 68.868 -0.482 0.000 1.051 45 T HN 0.261 nan 8.240 nan 0.000 0.470 46 T N 2.785 117.169 114.554 -0.283 0.000 2.893 46 T HA 0.689 5.039 4.350 -0.000 0.000 0.293 46 T C -0.595 174.071 174.700 -0.058 0.000 1.027 46 T CA -0.641 61.359 62.100 -0.165 0.000 0.988 46 T CB 1.421 70.228 68.868 -0.103 0.000 1.043 46 T HN 1.047 nan 8.240 nan 0.000 0.461 47 V N -0.160 119.763 119.914 0.015 0.000 2.789 47 V HA 0.802 4.921 4.120 -0.000 0.000 0.311 47 V C -1.140 174.982 176.094 0.048 0.000 1.073 47 V CA -1.112 61.222 62.300 0.055 0.000 0.921 47 V CB 2.029 33.925 31.823 0.121 0.000 1.009 47 V HN 0.827 nan 8.190 nan 0.000 0.426 48 D N 3.012 123.440 120.400 0.047 0.000 2.233 48 D HA 0.700 5.340 4.640 -0.000 0.000 0.240 48 D C -0.609 175.726 176.300 0.058 0.000 1.074 48 D CA -0.155 53.873 54.000 0.046 0.000 0.838 48 D CB 1.318 42.144 40.800 0.044 0.000 1.124 48 D HN 0.738 nan 8.370 nan 0.000 0.475 49 L N 1.713 122.974 121.223 0.064 0.000 2.283 49 L HA 0.540 4.880 4.340 -0.000 0.000 0.259 49 L C 0.333 177.251 176.870 0.080 0.000 1.027 49 L CA -1.147 53.745 54.840 0.086 0.000 0.828 49 L CB 2.089 44.230 42.059 0.138 0.000 1.380 49 L HN 0.273 nan 8.230 nan 0.000 0.425 50 T N -0.511 114.093 114.554 0.083 0.000 2.897 50 T HA 0.055 4.404 4.350 -0.000 0.000 0.294 50 T C 1.151 175.913 174.700 0.104 0.000 1.004 50 T CA -0.094 62.049 62.100 0.071 0.000 1.106 50 T CB 1.324 70.224 68.868 0.054 0.000 0.949 50 T HN 0.824 nan 8.240 nan 0.000 0.520 51 S N 1.447 117.202 115.700 0.091 0.000 2.500 51 S HA -0.135 4.335 4.470 -0.000 0.000 0.239 51 S C 2.077 176.748 174.600 0.119 0.000 0.989 51 S CA 0.972 59.248 58.200 0.125 0.000 0.951 51 S CB -0.578 62.676 63.200 0.090 0.000 0.759 51 S HN 0.754 nan 8.310 nan 0.000 0.523 52 S N 0.973 116.719 115.700 0.076 0.000 2.515 52 S HA 0.212 4.682 4.470 -0.000 0.000 0.231 52 S C 0.611 175.225 174.600 0.023 0.000 0.987 52 S CA -0.165 58.058 58.200 0.039 0.000 0.936 52 S CB -0.758 62.455 63.200 0.022 0.000 0.766 52 S HN 0.589 nan 8.310 nan 0.000 0.528 53 I N 2.802 123.416 120.570 0.072 0.000 2.342 53 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 53 I C 1.276 177.381 176.117 -0.019 0.000 1.010 53 I CA -0.194 61.130 61.300 0.039 0.000 1.308 53 I CB 1.634 39.705 38.000 0.119 0.000 1.400 53 I HN 0.289 nan 8.210 nan 0.000 0.488 54 T N -0.101 114.226 114.554 -0.378 0.000 3.003 54 T HA 0.186 4.536 4.350 -0.000 0.000 0.261 54 T C 0.391 174.155 174.700 -1.560 0.000 1.003 54 T CA -0.303 61.176 62.100 -1.034 0.000 0.917 54 T CB 0.387 68.859 68.868 -0.660 0.000 1.084 54 T HN 0.450 nan 8.240 nan 0.000 0.522 55 S N 0.494 115.659 115.700 -0.891 0.000 2.556 55 S HA 0.776 5.246 4.470 -0.000 0.000 0.271 55 S C -1.943 172.515 174.600 -0.236 0.000 1.135 55 S CA -0.867 56.963 58.200 -0.616 0.000 0.858 55 S CB 1.726 64.695 63.200 -0.386 0.000 1.114 55 S HN 0.704 nan 8.310 nan 0.000 0.468 56 L N 1.933 123.109 121.223 -0.079 0.000 2.505 56 L HA 0.748 5.088 4.340 -0.000 0.000 0.259 56 L C -1.569 175.265 176.870 -0.060 0.000 0.952 56 L CA -0.366 54.476 54.840 0.003 0.000 0.840 56 L CB 2.128 44.281 42.059 0.157 0.000 1.358 56 L HN 0.623 nan 8.230 nan 0.000 0.409 57 T N 4.970 119.473 114.554 -0.084 0.000 2.779 57 T HA 0.542 4.892 4.350 -0.000 0.000 0.280 57 T C -0.204 174.404 174.700 -0.153 0.000 0.987 57 T CA -0.336 61.691 62.100 -0.121 0.000 0.966 57 T CB 1.187 69.996 68.868 -0.099 0.000 0.933 57 T HN 0.414 nan 8.240 nan 0.000 0.442 58 L N 2.901 123.993 121.223 -0.218 0.000 2.307 58 L HA 0.583 4.923 4.340 -0.000 0.000 0.282 58 L C 0.622 177.389 176.870 -0.173 0.000 1.051 58 L CA -0.491 54.188 54.840 -0.269 0.000 0.804 58 L CB 1.460 43.265 42.059 -0.422 0.000 1.197 58 L HN 0.591 nan 8.230 nan 0.000 0.431 59 T N 1.012 115.493 114.554 -0.122 0.000 2.888 59 T HA 0.243 4.592 4.350 -0.000 0.000 0.288 59 T C 0.406 175.085 174.700 -0.036 0.000 1.063 59 T CA -0.466 61.594 62.100 -0.066 0.000 1.010 59 T CB 1.498 70.342 68.868 -0.040 0.000 1.214 59 T HN 0.825 nan 8.240 nan 0.000 0.533 60 N N 0.270 118.964 118.700 -0.009 0.000 2.741 60 N HA -0.149 4.590 4.740 -0.000 0.000 0.250 60 N C -0.430 175.103 175.510 0.039 0.000 1.115 60 N CA -0.118 52.945 53.050 0.022 0.000 0.724 60 N CB -0.955 37.554 38.487 0.037 0.000 1.090 60 N HN 0.435 nan 8.380 nan 0.000 0.558 61 L N 0.635 121.862 121.223 0.007 0.000 2.475 61 L HA 0.243 4.583 4.340 -0.000 0.000 0.253 61 L C 0.858 177.810 176.870 0.137 0.000 1.198 61 L CA -0.205 54.649 54.840 0.024 0.000 0.814 61 L CB 0.396 42.364 42.059 -0.153 0.000 1.134 61 L HN 0.096 nan 8.230 nan 0.000 0.478 62 E N 1.081 121.448 120.200 0.278 0.000 2.249 62 E HA 0.311 4.660 4.350 -0.000 0.000 0.280 62 E C -2.272 174.439 176.600 0.185 0.000 1.016 62 E CA -2.223 54.294 56.400 0.196 0.000 0.830 62 E CB 0.787 30.586 29.700 0.165 0.000 1.081 62 E HN 0.220 nan 8.360 nan 0.000 0.395 63 P HA -0.057 nan 4.420 nan 0.000 0.269 63 P C 0.202 177.552 177.300 0.084 0.000 1.215 63 P CA 0.142 63.298 63.100 0.094 0.000 0.780 63 P CB 0.290 32.027 31.700 0.062 0.000 0.898 64 N N -0.236 118.513 118.700 0.081 0.000 2.698 64 N HA -0.206 4.534 4.740 -0.000 0.000 0.258 64 N C -1.081 174.449 175.510 0.034 0.000 0.978 64 N CA 0.388 53.473 53.050 0.058 0.000 0.777 64 N CB -0.594 37.915 38.487 0.035 0.000 0.907 64 N HN 0.366 nan 8.380 nan 0.000 0.543 65 T N 0.670 115.257 114.554 0.054 0.000 2.876 65 T HA 0.287 4.637 4.350 -0.000 0.000 0.289 65 T C -0.302 174.321 174.700 -0.128 0.000 1.014 65 T CA -0.377 61.688 62.100 -0.058 0.000 0.986 65 T CB 1.852 70.666 68.868 -0.089 0.000 1.021 65 T HN 0.026 nan 8.240 nan 0.000 0.458 66 T N 3.180 117.576 114.554 -0.263 0.000 2.771 66 T HA 0.518 4.868 4.350 -0.000 0.000 0.291 66 T C -1.010 173.384 174.700 -0.509 0.000 0.954 66 T CA -0.166 61.758 62.100 -0.293 0.000 1.045 66 T CB 0.077 68.838 68.868 -0.179 0.000 0.917 66 T HN 0.369 nan 8.240 nan 0.000 0.484 67 Y N 1.192 121.155 120.300 -0.562 0.000 2.509 67 Y HA 0.534 5.084 4.550 -0.000 0.000 0.341 67 Y C 0.442 176.169 175.900 -0.288 0.000 1.038 67 Y CA -1.167 56.651 58.100 -0.471 0.000 1.089 67 Y CB 1.721 39.750 38.460 -0.719 0.000 1.241 67 Y HN 0.580 nan 8.280 nan 0.000 0.468 68 E N 2.265 122.516 120.200 0.085 0.000 2.238 68 E HA 0.661 5.011 4.350 -0.000 0.000 0.267 68 E C -1.731 174.998 176.600 0.215 0.000 0.887 68 E CA -0.527 55.944 56.400 0.119 0.000 0.769 68 E CB 1.308 31.041 29.700 0.056 0.000 1.187 68 E HN 0.595 nan 8.360 nan 0.000 0.416 69 I N 3.775 124.474 120.570 0.216 0.000 2.466 69 I HA 0.456 4.626 4.170 -0.000 0.000 0.289 69 I C -0.357 175.830 176.117 0.116 0.000 1.026 69 I CA -0.755 60.675 61.300 0.217 0.000 1.078 69 I CB 1.860 40.007 38.000 0.245 0.000 1.249 69 I HN 0.403 nan 8.210 nan 0.000 0.429 70 R N 6.453 126.997 120.500 0.074 0.000 2.637 70 R HA 0.799 5.139 4.340 -0.000 0.000 0.291 70 R C -1.184 175.091 176.300 -0.043 0.000 0.963 70 R CA -0.747 55.362 56.100 0.014 0.000 0.901 70 R CB 2.640 32.943 30.300 0.005 0.000 1.160 70 R HN 0.515 nan 8.270 nan 0.000 0.457 71 I N 2.065 122.584 120.570 -0.085 0.000 2.619 71 I HA 0.452 4.622 4.170 -0.000 0.000 0.292 71 I C -0.884 175.171 176.117 -0.104 0.000 1.100 71 I CA -1.132 60.063 61.300 -0.174 0.000 1.043 71 I CB 2.352 40.130 38.000 -0.369 0.000 1.239 71 I HN 0.198 nan 8.210 nan 0.000 0.420 72 V N 4.040 123.909 119.914 -0.076 0.000 2.709 72 V HA 0.701 4.821 4.120 -0.000 0.000 0.308 72 V C 0.032 176.141 176.094 0.025 0.000 1.062 72 V CA -0.607 61.697 62.300 0.006 0.000 0.901 72 V CB 1.938 33.797 31.823 0.061 0.000 1.003 72 V HN 0.854 nan 8.190 nan 0.000 0.425 73 A N 4.974 127.817 122.820 0.040 0.000 2.293 73 A HA 0.969 5.289 4.320 -0.000 0.000 0.302 73 A C -0.044 177.539 177.584 -0.001 0.000 1.119 73 A CA -0.500 51.550 52.037 0.021 0.000 0.823 73 A CB 0.827 19.842 19.000 0.025 0.000 1.097 73 A HN 1.038 nan 8.150 nan 0.000 0.491 74 R N 0.615 121.064 120.500 -0.084 0.000 2.739 74 R HA 0.557 4.897 4.340 -0.000 0.000 0.271 74 R C -1.623 174.550 176.300 -0.211 0.000 1.010 74 R CA -0.881 55.050 56.100 -0.281 0.000 0.897 74 R CB 1.233 31.232 30.300 -0.502 0.000 1.236 74 R HN 0.475 nan 8.270 nan 0.000 0.466 75 N N 0.387 118.925 118.700 -0.269 0.000 2.646 75 N HA 0.172 4.912 4.740 -0.000 0.000 0.303 75 N C 0.149 175.551 175.510 -0.179 0.000 1.921 75 N CA 0.642 53.595 53.050 -0.161 0.000 0.872 75 N CB 1.488 39.911 38.487 -0.107 0.000 1.327 75 N HN 1.014 nan 8.380 nan 0.000 0.492 76 G N 1.350 110.022 108.800 -0.213 0.000 4.754 76 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.222 76 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.222 76 G C 0.957 175.742 174.900 -0.191 0.000 1.377 76 G CA 0.640 45.647 45.100 -0.156 0.000 0.942 76 G HN 0.425 nan 8.290 nan 0.000 0.671 77 Q N -0.051 119.650 119.800 -0.166 0.000 2.423 77 Q HA 0.341 4.681 4.340 -0.000 0.000 0.231 77 Q C 1.071 177.005 176.000 -0.110 0.000 0.894 77 Q CA 0.738 56.494 55.803 -0.079 0.000 0.938 77 Q CB 0.311 29.041 28.738 -0.014 0.000 1.079 77 Q HN 0.573 nan 8.270 nan 0.000 0.552 78 Q N 0.134 119.815 119.800 -0.199 0.000 2.257 78 Q HA 0.335 4.675 4.340 -0.000 0.000 0.255 78 Q C -0.951 174.873 176.000 -0.294 0.000 0.920 78 Q CA -0.118 55.611 55.803 -0.122 0.000 0.927 78 Q CB 0.993 29.696 28.738 -0.058 0.000 1.229 78 Q HN 0.161 nan 8.270 nan 0.000 0.433 79 Y N -0.593 119.708 120.300 0.001 0.000 2.650 79 Y HA 0.491 5.041 4.550 -0.000 0.000 0.331 79 Y C 0.608 176.509 175.900 0.001 0.000 1.082 79 Y CA -0.826 57.273 58.100 -0.001 0.000 1.171 79 Y CB 1.573 40.029 38.460 -0.006 0.000 1.326 79 Y HN 0.561 nan 8.280 nan 0.000 0.513 80 S N 0.991 116.795 115.700 0.173 0.000 2.648 80 S HA 0.690 5.160 4.470 -0.000 0.000 0.305 80 S C -2.977 171.675 174.600 0.086 0.000 1.094 80 S CA -1.681 56.578 58.200 0.098 0.000 0.983 80 S CB 1.765 65.007 63.200 0.069 0.000 1.101 80 S HN 0.340 nan 8.310 nan 0.000 0.514 81 P HA 0.295 nan 4.420 nan 0.000 0.271 81 P C -2.542 174.780 177.300 0.036 0.000 1.233 81 P CA -1.044 62.080 63.100 0.039 0.000 0.789 81 P CB -0.728 30.991 31.700 0.031 0.000 0.951 82 P HA 0.159 nan 4.420 nan 0.000 0.276 82 P C -0.892 176.422 177.300 0.023 0.000 1.261 82 P CA -0.186 62.922 63.100 0.014 0.000 0.800 82 P CB 0.732 32.433 31.700 0.001 0.000 1.066 83 V N 0.108 120.032 119.914 0.017 0.000 2.588 83 V HA 0.496 4.616 4.120 -0.000 0.000 0.304 83 V C 0.211 176.325 176.094 0.032 0.000 1.042 83 V CA -0.350 61.972 62.300 0.038 0.000 0.877 83 V CB 1.446 33.299 31.823 0.050 0.000 0.996 83 V HN 0.688 nan 8.190 nan 0.000 0.425 84 S N 2.435 118.166 115.700 0.051 0.000 2.599 84 S HA 0.881 5.351 4.470 -0.000 0.000 0.294 84 S C -0.703 173.946 174.600 0.082 0.000 1.094 84 S CA -0.280 57.955 58.200 0.060 0.000 0.931 84 S CB 2.139 65.368 63.200 0.049 0.000 1.093 84 S HN 0.975 nan 8.310 nan 0.000 0.488 85 T N 0.957 115.574 114.554 0.105 0.000 2.840 85 T HA 0.690 5.040 4.350 -0.000 0.000 0.317 85 T C -1.437 173.363 174.700 0.168 0.000 1.401 85 T CA -0.270 61.908 62.100 0.131 0.000 1.028 85 T CB 1.472 70.427 68.868 0.145 0.000 1.317 85 T HN 0.942 nan 8.240 nan 0.000 0.495 86 T N 1.022 115.681 114.554 0.174 0.000 2.906 86 T HA 0.876 5.226 4.350 -0.000 0.000 0.295 86 T C -0.988 173.867 174.700 0.258 0.000 1.061 86 T CA -0.779 61.420 62.100 0.165 0.000 1.000 86 T CB 1.512 70.420 68.868 0.066 0.000 1.103 86 T HN 0.855 nan 8.240 nan 0.000 0.486 87 F N -1.322 118.691 119.950 0.104 0.000 2.711 87 F HA 0.850 5.377 4.527 -0.000 0.000 0.313 87 F C -1.317 174.558 175.800 0.126 0.000 1.141 87 F CA -1.008 57.048 58.000 0.094 0.000 0.941 87 F CB 1.314 40.360 39.000 0.078 0.000 1.349 87 F HN 0.656 nan 8.300 nan 0.000 0.464 88 T N 0.814 115.514 114.554 0.244 0.000 2.861 88 T HA 0.557 4.907 4.350 -0.000 0.000 0.287 88 T C -0.509 174.370 174.700 0.297 0.000 1.003 88 T CA -0.598 61.578 62.100 0.127 0.000 0.977 88 T CB 1.632 70.547 68.868 0.078 0.000 0.996 88 T HN 0.909 nan 8.240 nan 0.000 0.448 89 T N 0.379 115.085 114.554 0.253 0.000 2.882 89 T HA 0.608 4.958 4.350 -0.000 0.000 0.287 89 T C 1.062 175.849 174.700 0.146 0.000 1.014 89 T CA -0.765 61.484 62.100 0.250 0.000 1.049 89 T CB 0.760 69.775 68.868 0.245 0.000 1.001 89 T HN 0.703 nan 8.240 nan 0.000 0.525 90 G N 0.068 108.935 108.800 0.112 0.000 2.732 90 G HA2 0.365 4.325 3.960 -0.000 0.000 0.244 90 G HA3 0.365 4.325 3.960 -0.000 0.000 0.244 90 G C 0.777 175.715 174.900 0.063 0.000 1.226 90 G CA -0.085 45.060 45.100 0.074 0.000 0.860 90 G HN 1.097 nan 8.290 nan 0.000 0.583 91 S N -0.870 114.858 115.700 0.046 0.000 3.186 91 S HA 0.487 4.956 4.470 -0.000 0.000 0.253 91 S C 0.586 175.203 174.600 0.029 0.000 1.071 91 S CA 0.523 58.745 58.200 0.038 0.000 0.796 91 S CB -0.049 63.170 63.200 0.032 0.000 0.818 91 S HN 1.103 nan 8.310 nan 0.000 0.498 92 L N 0.000 121.238 121.223 0.025 0.000 2.949 92 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 92 L CA 0.000 54.852 54.840 0.020 0.000 0.813 92 L CB 0.000 42.070 42.059 0.018 0.000 0.961 92 L HN 0.000 nan 8.230 nan 0.000 0.502