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 1utd_1_L DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG K 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.725 174.700 0.042 0.000 0.000 5 T CA 0.000 62.119 62.100 0.032 0.000 0.000 5 T CB 0.000 68.879 68.868 0.019 0.000 0.000 6 N N 1.313 120.042 118.700 0.048 0.000 2.320 6 N HA 0.384 5.128 4.740 0.006 0.000 0.237 6 N C -0.180 175.382 175.510 0.088 0.000 1.129 6 N CA -0.162 52.926 53.050 0.062 0.000 0.854 6 N CB 0.432 38.947 38.487 0.048 0.000 1.083 6 N HN 0.321 nan 8.380 nan 0.000 0.504 7 S N -0.151 115.611 115.700 0.104 0.000 2.600 7 S HA 0.020 4.494 4.470 0.006 0.000 0.265 7 S C 0.046 174.759 174.600 0.187 0.000 1.325 7 S CA -0.414 57.869 58.200 0.137 0.000 1.002 7 S CB 0.733 64.030 63.200 0.162 0.000 0.921 7 S HN 0.264 nan 8.310 nan 0.000 0.554 8 D N 0.370 120.883 120.400 0.188 0.000 2.361 8 D HA 0.389 5.033 4.640 0.006 0.000 0.239 8 D C -0.410 175.992 176.300 0.171 0.000 1.200 8 D CA 0.126 54.208 54.000 0.137 0.000 0.915 8 D CB 0.368 41.196 40.800 0.047 0.000 1.170 8 D HN 0.360 nan 8.370 nan 0.000 0.444 9 F N -0.988 118.943 119.950 -0.032 0.000 2.629 9 F HA 0.593 5.124 4.527 0.006 0.000 0.316 9 F C -0.846 174.865 175.800 -0.149 0.000 1.081 9 F CA -1.262 56.655 58.000 -0.138 0.000 0.954 9 F CB 0.786 39.728 39.000 -0.097 0.000 1.337 9 F HN 0.088 nan 8.300 nan 0.000 0.474 10 V N -0.016 119.851 119.914 -0.079 0.000 2.715 10 V HA 0.873 4.997 4.120 0.006 0.000 0.310 10 V C -1.078 175.071 176.094 0.091 0.000 1.054 10 V CA -1.051 61.187 62.300 -0.103 0.000 0.928 10 V CB 1.328 33.051 31.823 -0.166 0.000 1.007 10 V HN 0.846 nan 8.190 nan 0.000 0.437 11 V N 4.894 124.843 119.914 0.059 0.000 2.398 11 V HA 0.579 4.702 4.120 0.006 0.000 0.286 11 V C -0.266 175.839 176.094 0.019 0.000 1.026 11 V CA -0.247 62.104 62.300 0.085 0.000 0.868 11 V CB 1.199 33.094 31.823 0.121 0.000 0.982 11 V HN 0.811 nan 8.190 nan 0.000 0.443 12 I N 4.653 125.240 120.570 0.029 0.000 2.447 12 I HA 0.458 4.632 4.170 0.006 0.000 0.287 12 I C -0.205 175.946 176.117 0.058 0.000 1.023 12 I CA -0.353 60.960 61.300 0.022 0.000 1.083 12 I CB 1.754 39.753 38.000 -0.001 0.000 1.245 12 I HN 0.499 nan 8.210 nan 0.000 0.434 13 K N 5.604 126.066 120.400 0.104 0.000 2.265 13 K HA 0.736 5.060 4.320 0.006 0.000 0.267 13 K C -0.353 176.299 176.600 0.087 0.000 0.994 13 K CA -0.577 55.775 56.287 0.107 0.000 0.860 13 K CB 1.357 33.953 32.500 0.160 0.000 1.099 13 K HN 0.724 nan 8.250 nan 0.000 0.448 14 A N 5.383 128.234 122.820 0.051 0.000 2.491 14 A HA 0.162 4.486 4.320 0.006 0.000 0.261 14 A C 0.582 178.188 177.584 0.037 0.000 1.101 14 A CA -0.128 51.932 52.037 0.038 0.000 0.772 14 A CB -0.102 18.911 19.000 0.022 0.000 1.043 14 A HN 0.938 nan 8.150 nan 0.000 0.501 15 L N 1.710 122.956 121.223 0.039 0.000 2.607 15 L HA 0.220 4.563 4.340 0.006 0.000 0.228 15 L C 0.791 177.673 176.870 0.018 0.000 1.123 15 L CA 0.298 55.155 54.840 0.029 0.000 0.890 15 L CB -0.486 41.597 42.059 0.040 0.000 1.103 15 L HN 0.970 nan 8.230 nan 0.000 0.468 16 E N -2.221 117.990 120.200 0.017 0.000 2.437 16 E HA 0.249 4.602 4.350 0.006 0.000 0.280 16 E C -1.560 175.046 176.600 0.010 0.000 1.044 16 E CA -0.966 55.441 56.400 0.012 0.000 0.826 16 E CB 1.050 30.757 29.700 0.012 0.000 1.358 16 E HN -0.232 nan 8.360 nan 0.000 0.459 17 D N 0.008 120.412 120.400 0.007 0.000 2.372 17 D HA 0.346 4.990 4.640 0.006 0.000 0.243 17 D C 0.958 177.262 176.300 0.005 0.000 1.121 17 D CA 1.733 55.737 54.000 0.006 0.000 0.898 17 D CB 1.136 41.938 40.800 0.005 0.000 1.202 17 D HN 0.859 nan 8.370 nan 0.000 0.428 18 G N 0.759 109.561 108.800 0.003 0.000 2.143 18 G HA2 -0.254 3.709 3.960 0.006 0.000 0.248 18 G HA3 -0.254 3.709 3.960 0.006 0.000 0.248 18 G C 0.381 175.281 174.900 0.000 0.000 0.991 18 G CA 0.095 45.196 45.100 0.002 0.000 0.689 18 G HN 0.492 nan 8.290 nan 0.000 0.522 19 V N 0.497 120.411 119.914 0.001 0.000 2.694 19 V HA 0.164 4.288 4.120 0.006 0.000 0.306 19 V C 0.900 176.984 176.094 -0.016 0.000 1.054 19 V CA 0.848 63.147 62.300 -0.003 0.000 1.161 19 V CB 1.330 33.155 31.823 0.003 0.000 0.916 19 V HN 0.541 nan 8.190 nan 0.000 0.490 20 N N 3.468 122.152 118.700 -0.027 0.000 2.483 20 N HA 0.475 5.218 4.740 0.006 0.000 0.267 20 N C -1.291 174.172 175.510 -0.078 0.000 0.998 20 N CA -0.584 52.433 53.050 -0.055 0.000 0.918 20 N CB 1.596 40.057 38.487 -0.044 0.000 1.215 20 N HN 0.434 nan 8.380 nan 0.000 0.500 21 V N 5.421 125.282 119.914 -0.088 0.000 2.350 21 V HA 0.402 4.526 4.120 0.006 0.000 0.276 21 V C 0.101 176.103 176.094 -0.153 0.000 1.028 21 V CA -0.468 61.778 62.300 -0.091 0.000 0.860 21 V CB 0.961 32.755 31.823 -0.047 0.000 0.990 21 V HN 0.594 nan 8.190 nan 0.000 0.453 22 I N 4.176 124.623 120.570 -0.206 0.000 2.362 22 I HA 0.514 4.688 4.170 0.006 0.000 0.289 22 I C 0.885 176.889 176.117 -0.188 0.000 0.994 22 I CA -0.264 60.823 61.300 -0.356 0.000 1.158 22 I CB 1.711 39.323 38.000 -0.647 0.000 1.315 22 I HN 0.681 nan 8.210 nan 0.000 0.451 23 G N 7.433 116.182 108.800 -0.086 0.000 2.327 23 G HA2 0.562 4.526 3.960 0.006 0.000 0.302 23 G HA3 0.562 4.526 3.960 0.006 0.000 0.302 23 G C -0.452 174.501 174.900 0.088 0.000 1.113 23 G CA -0.446 44.687 45.100 0.054 0.000 0.921 23 G HN 0.438 nan 8.290 nan 0.000 0.425 24 L N 2.386 123.668 121.223 0.098 0.000 2.312 24 L HA 0.320 4.664 4.340 0.006 0.000 0.281 24 L C 1.227 178.190 176.870 0.155 0.000 1.070 24 L CA -0.872 54.054 54.840 0.144 0.000 0.805 24 L CB 1.401 43.534 42.059 0.123 0.000 1.174 24 L HN 0.636 nan 8.230 nan 0.000 0.434 25 T N 0.280 114.937 114.554 0.172 0.000 2.928 25 T HA 0.094 4.448 4.350 0.006 0.000 0.305 25 T C 0.242 174.982 174.700 0.068 0.000 1.035 25 T CA -0.587 61.584 62.100 0.119 0.000 1.145 25 T CB 0.681 69.634 68.868 0.142 0.000 0.963 25 T HN 0.584 nan 8.240 nan 0.000 0.545 26 R N 1.612 122.125 120.500 0.022 0.000 2.643 26 R HA 0.483 4.826 4.340 0.006 0.000 0.270 26 R C 0.950 177.248 176.300 -0.002 0.000 1.061 26 R CA 1.116 57.214 56.100 -0.004 0.000 1.107 26 R CB -0.410 29.863 30.300 -0.045 0.000 0.999 26 R HN 1.219 nan 8.270 nan 0.000 0.460 27 G N 1.108 109.905 108.800 -0.006 0.000 2.396 27 G HA2 -0.120 3.844 3.960 0.006 0.000 0.254 27 G HA3 -0.120 3.844 3.960 0.006 0.000 0.254 27 G C 0.292 175.196 174.900 0.007 0.000 1.248 27 G CA -0.037 45.060 45.100 -0.005 0.000 1.033 27 G HN 0.766 nan 8.290 nan 0.000 0.502 28 A N -0.709 122.117 122.820 0.010 0.000 1.940 28 A HA 0.225 4.548 4.320 0.006 0.000 0.219 28 A C 1.168 178.765 177.584 0.022 0.000 1.176 28 A CA 2.728 54.772 52.037 0.013 0.000 0.631 28 A CB -0.420 18.587 19.000 0.012 0.000 0.814 28 A HN 0.884 nan 8.150 nan 0.000 0.446 29 D N -1.162 119.257 120.400 0.032 0.000 2.193 29 D HA 0.488 5.131 4.640 0.006 0.000 0.249 29 D C -0.977 175.358 176.300 0.059 0.000 1.034 29 D CA 0.150 54.176 54.000 0.044 0.000 0.902 29 D CB 1.193 42.024 40.800 0.052 0.000 1.182 29 D HN -0.031 nan 8.370 nan 0.000 0.436 30 T N 3.727 118.321 114.554 0.066 0.000 3.150 30 T HA 0.374 4.728 4.350 0.006 0.000 0.383 30 T C 0.057 174.830 174.700 0.122 0.000 1.313 30 T CA -0.747 61.407 62.100 0.090 0.000 1.235 30 T CB 0.283 69.196 68.868 0.074 0.000 1.088 30 T HN 0.381 nan 8.240 nan 0.000 0.556 31 R N 0.335 120.931 120.500 0.159 0.000 3.018 31 R HA 0.733 5.077 4.340 0.006 0.000 0.243 31 R C -1.108 175.417 176.300 0.375 0.000 1.315 31 R CA -0.995 55.223 56.100 0.197 0.000 1.039 31 R CB 0.703 31.070 30.300 0.111 0.000 1.315 31 R HN 0.041 nan 8.270 nan 0.000 0.492 32 F N 1.550 121.542 119.950 0.069 0.000 2.467 32 F HA 0.165 4.696 4.527 0.007 0.000 0.362 32 F C 1.524 177.400 175.800 0.126 0.000 1.090 32 F CA -0.577 57.471 58.000 0.079 0.000 1.202 32 F CB 0.544 39.561 39.000 0.027 0.000 1.113 32 F HN 0.737 nan 8.300 nan 0.000 0.541 33 H N 2.175 121.375 119.070 0.218 0.000 2.384 33 H HA 0.023 4.583 4.556 0.006 0.000 0.300 33 H C -0.240 175.206 175.328 0.196 0.000 1.057 33 H CA 1.660 57.811 56.048 0.171 0.000 1.370 33 H CB 0.247 30.098 29.762 0.148 0.000 1.417 33 H HN 0.647 nan 8.280 nan 0.000 0.527 34 H N -1.143 117.921 119.070 -0.010 0.000 3.112 34 H HA 0.373 4.932 4.556 0.006 0.000 0.347 34 H C -1.641 173.629 175.328 -0.096 0.000 1.188 34 H CA -0.425 55.569 56.048 -0.090 0.000 1.240 34 H CB 1.405 31.084 29.762 -0.137 0.000 1.920 34 H HN 0.100 nan 8.280 nan 0.000 0.535 35 S N 3.336 118.578 115.700 -0.763 0.000 2.640 35 S HA 0.345 4.819 4.470 0.006 0.000 0.320 35 S C -1.007 173.184 174.600 -0.682 0.000 1.097 35 S CA -0.698 57.162 58.200 -0.568 0.000 1.092 35 S CB 0.802 63.830 63.200 -0.288 0.000 0.988 35 S HN 0.622 nan 8.310 nan 0.000 0.470 36 E N 3.803 123.796 120.200 -0.344 0.000 2.146 36 E HA 0.352 4.705 4.350 0.006 0.000 0.282 36 E C -0.769 175.789 176.600 -0.071 0.000 0.989 36 E CA -0.565 55.775 56.400 -0.100 0.000 0.799 36 E CB 0.571 30.334 29.700 0.104 0.000 1.088 36 E HN 0.380 nan 8.360 nan 0.000 0.397 37 K N 4.834 125.206 120.400 -0.047 0.000 2.248 37 K HA 0.356 4.679 4.320 0.006 0.000 0.281 37 K C -0.418 176.178 176.600 -0.006 0.000 1.054 37 K CA -0.383 55.887 56.287 -0.028 0.000 0.903 37 K CB 0.684 33.170 32.500 -0.023 0.000 1.077 37 K HN 0.559 nan 8.250 nan 0.000 0.474 38 L N 2.532 123.753 121.223 -0.005 0.000 2.329 38 L HA 0.350 4.693 4.340 0.006 0.000 0.279 38 L C 0.173 177.046 176.870 0.004 0.000 1.014 38 L CA -0.996 53.846 54.840 0.003 0.000 0.814 38 L CB 1.492 43.554 42.059 0.006 0.000 1.257 38 L HN 0.403 nan 8.230 nan 0.000 0.424 39 D N 1.687 122.090 120.400 0.005 0.000 2.312 39 D HA 0.112 4.756 4.640 0.006 0.000 0.248 39 D C -0.005 176.300 176.300 0.007 0.000 1.086 39 D CA -0.469 53.535 54.000 0.005 0.000 0.948 39 D CB 1.254 42.056 40.800 0.004 0.000 1.162 39 D HN 0.294 nan 8.370 nan 0.000 0.446 40 K N 0.179 120.583 120.400 0.007 0.000 2.473 40 K HA 0.061 4.384 4.320 0.006 0.000 0.277 40 K C 0.930 177.534 176.600 0.007 0.000 1.052 40 K CA 1.018 57.310 56.287 0.008 0.000 1.114 40 K CB -0.136 32.367 32.500 0.005 0.000 0.869 40 K HN 0.662 nan 8.250 nan 0.000 0.481 41 G N 3.074 111.880 108.800 0.009 0.000 2.241 41 G HA2 -0.266 3.698 3.960 0.006 0.000 0.244 41 G HA3 -0.266 3.698 3.960 0.006 0.000 0.244 41 G C -0.172 174.734 174.900 0.011 0.000 0.998 41 G CA 0.142 45.246 45.100 0.007 0.000 0.621 41 G HN 0.686 nan 8.290 nan 0.000 0.519 42 E N 0.115 120.322 120.200 0.012 0.000 2.392 42 E HA 0.447 4.801 4.350 0.006 0.000 0.264 42 E C -0.096 176.516 176.600 0.020 0.000 1.024 42 E CA -0.088 56.319 56.400 0.012 0.000 0.903 42 E CB 1.708 31.414 29.700 0.010 0.000 0.963 42 E HN 0.145 nan 8.360 nan 0.000 0.432 43 V N 4.053 123.978 119.914 0.019 0.000 2.459 43 V HA 0.277 4.401 4.120 0.006 0.000 0.295 43 V C -0.697 175.406 176.094 0.016 0.000 1.029 43 V CA -0.776 61.540 62.300 0.027 0.000 0.874 43 V CB 1.459 33.302 31.823 0.033 0.000 0.985 43 V HN 0.419 nan 8.190 nan 0.000 0.438 44 L N 6.613 127.847 121.223 0.018 0.000 2.333 44 L HA 0.684 5.027 4.340 0.006 0.000 0.280 44 L C -0.744 176.132 176.870 0.009 0.000 1.004 44 L CA 0.057 54.900 54.840 0.006 0.000 0.820 44 L CB 1.441 43.503 42.059 0.005 0.000 1.247 44 L HN 0.556 nan 8.230 nan 0.000 0.416 45 I N 5.493 126.057 120.570 -0.009 0.000 2.354 45 I HA 0.694 4.868 4.170 0.006 0.000 0.286 45 I C -0.128 175.972 176.117 -0.028 0.000 1.007 45 I CA -0.076 61.221 61.300 -0.003 0.000 1.167 45 I CB 1.530 39.478 38.000 -0.087 0.000 1.320 45 I HN 0.719 nan 8.210 nan 0.000 0.458 46 A N 6.095 128.920 122.820 0.009 0.000 2.356 46 A HA 0.677 5.001 4.320 0.006 0.000 0.310 46 A C -0.600 176.948 177.584 -0.061 0.000 1.075 46 A CA -0.630 51.382 52.037 -0.042 0.000 0.746 46 A CB 1.028 19.983 19.000 -0.074 0.000 1.221 46 A HN 0.654 nan 8.150 nan 0.000 0.443 47 Q N 0.655 120.427 119.800 -0.046 0.000 2.260 47 Q HA 0.448 4.792 4.340 0.006 0.000 0.238 47 Q C -1.122 174.778 176.000 -0.166 0.000 0.948 47 Q CA -0.275 55.508 55.803 -0.033 0.000 0.895 47 Q CB 0.991 29.761 28.738 0.053 0.000 1.218 47 Q HN 0.652 nan 8.270 nan 0.000 0.470 48 F N 0.975 120.960 119.950 0.059 0.000 2.471 48 F HA 0.160 4.689 4.527 0.004 0.000 0.353 48 F C 1.080 176.896 175.800 0.027 0.000 1.113 48 F CA 0.119 58.138 58.000 0.031 0.000 1.262 48 F CB 0.714 39.722 39.000 0.013 0.000 1.146 48 F HN 0.484 nan 8.300 nan 0.000 0.578 49 T N -1.814 112.869 114.554 0.215 0.000 2.716 49 T HA 0.268 4.621 4.350 0.006 0.000 0.286 49 T C 0.826 175.556 174.700 0.051 0.000 1.052 49 T CA -0.673 61.495 62.100 0.114 0.000 1.024 49 T CB 1.304 70.233 68.868 0.101 0.000 1.349 49 T HN 0.636 nan 8.240 nan 0.000 0.525 50 E N -0.244 119.952 120.200 -0.007 0.000 2.130 50 E HA -0.257 4.096 4.350 0.006 0.000 0.196 50 E C 1.347 177.784 176.600 -0.272 0.000 0.998 50 E CA 1.738 58.052 56.400 -0.143 0.000 0.806 50 E CB -0.202 29.375 29.700 -0.204 0.000 0.738 50 E HN 0.767 nan 8.360 nan 0.000 0.459 51 H N -1.476 117.511 119.070 -0.137 0.000 2.595 51 H HA 0.203 4.763 4.556 0.006 0.000 0.265 51 H C -0.291 174.847 175.328 -0.316 0.000 0.953 51 H CA 0.854 56.699 56.048 -0.338 0.000 1.197 51 H CB 0.994 30.318 29.762 -0.731 0.000 1.438 51 H HN -0.088 nan 8.280 nan 0.000 0.531 52 T N -0.213 114.332 114.554 -0.015 0.000 2.815 52 T HA 0.224 4.578 4.350 0.006 0.000 0.289 52 T C 0.498 175.320 174.700 0.204 0.000 1.000 52 T CA -0.467 61.688 62.100 0.092 0.000 0.958 52 T CB 1.479 70.428 68.868 0.135 0.000 0.944 52 T HN 0.266 nan 8.240 nan 0.000 0.442 53 S N 0.842 116.642 115.700 0.166 0.000 2.603 53 S HA 0.651 5.124 4.470 0.006 0.000 0.232 53 S C 0.435 175.097 174.600 0.103 0.000 1.016 53 S CA -0.330 57.928 58.200 0.096 0.000 0.976 53 S CB 0.498 63.686 63.200 -0.020 0.000 0.921 53 S HN 0.901 nan 8.310 nan 0.000 0.516 54 A N 0.896 123.873 122.820 0.263 0.000 2.547 54 A HA 0.779 5.103 4.320 0.006 0.000 0.297 54 A C -1.416 176.320 177.584 0.255 0.000 1.056 54 A CA -0.703 51.501 52.037 0.278 0.000 0.688 54 A CB 1.059 20.134 19.000 0.125 0.000 1.282 54 A HN 0.379 nan 8.150 nan 0.000 0.400 55 I N 1.637 122.344 120.570 0.227 0.000 2.418 55 I HA 0.402 4.576 4.170 0.006 0.000 0.287 55 I C -0.115 176.022 176.117 0.033 0.000 1.008 55 I CA -0.425 60.918 61.300 0.071 0.000 1.104 55 I CB 2.059 40.041 38.000 -0.029 0.000 1.264 55 I HN 0.671 nan 8.210 nan 0.000 0.438 56 K N 6.012 126.400 120.400 -0.020 0.000 2.182 56 K HA 0.695 5.019 4.320 0.006 0.000 0.262 56 K C -1.447 175.120 176.600 -0.054 0.000 0.957 56 K CA -0.533 55.739 56.287 -0.027 0.000 0.842 56 K CB 1.859 34.341 32.500 -0.031 0.000 1.099 56 K HN 0.387 nan 8.250 nan 0.000 0.438 57 V N 5.045 124.941 119.914 -0.030 0.000 2.409 57 V HA 0.447 4.571 4.120 0.006 0.000 0.291 57 V C -0.321 175.763 176.094 -0.017 0.000 1.020 57 V CA -0.869 61.412 62.300 -0.032 0.000 0.848 57 V CB 1.336 33.145 31.823 -0.024 0.000 0.990 57 V HN 0.777 nan 8.190 nan 0.000 0.430 58 R N 2.862 123.350 120.500 -0.020 0.000 2.532 58 R HA 0.793 5.136 4.340 0.006 0.000 0.295 58 R C 0.406 176.706 176.300 0.001 0.000 0.968 58 R CA 0.022 56.121 56.100 -0.002 0.000 0.916 58 R CB 1.929 32.233 30.300 0.007 0.000 1.124 58 R HN 1.131 nan 8.270 nan 0.000 0.463 59 G N 1.688 110.493 108.800 0.009 0.000 2.661 59 G HA2 -0.216 3.748 3.960 0.006 0.000 0.685 59 G HA3 -0.216 3.748 3.960 0.006 0.000 0.685 59 G C -1.156 173.753 174.900 0.016 0.000 1.298 59 G CA -0.883 44.224 45.100 0.011 0.000 0.855 59 G HN 0.530 nan 8.290 nan 0.000 0.560 60 K N 0.282 120.694 120.400 0.020 0.000 2.316 60 K HA 0.633 4.957 4.320 0.006 0.000 0.289 60 K C 0.264 176.887 176.600 0.039 0.000 1.070 60 K CA 0.369 56.674 56.287 0.029 0.000 0.928 60 K CB 0.254 32.771 32.500 0.028 0.000 1.039 60 K HN 1.612 nan 8.250 nan 0.000 0.480 61 A N 4.107 126.958 122.820 0.052 0.000 2.594 61 A HA 0.315 4.638 4.320 0.006 0.000 0.295 61 A C -2.206 175.449 177.584 0.118 0.000 1.071 61 A CA -0.746 51.335 52.037 0.073 0.000 0.685 61 A CB 0.804 19.828 19.000 0.041 0.000 1.285 61 A HN 0.724 nan 8.150 nan 0.000 0.405 62 Y N 1.640 121.942 120.300 0.003 0.000 2.328 62 Y HA 0.746 5.299 4.550 0.004 0.000 0.337 62 Y C -0.775 175.127 175.900 0.004 0.000 1.008 62 Y CA -0.663 57.440 58.100 0.004 0.000 1.129 62 Y CB 0.887 39.350 38.460 0.005 0.000 1.185 62 Y HN 0.541 nan 8.280 nan 0.000 0.476 63 I N 6.379 126.643 120.570 -0.511 0.000 2.465 63 I HA 0.346 4.519 4.170 0.006 0.000 0.291 63 I C -1.038 174.804 176.117 -0.459 0.000 1.014 63 I CA -0.803 60.295 61.300 -0.337 0.000 1.093 63 I CB 2.040 39.932 38.000 -0.180 0.000 1.267 63 I HN 0.537 nan 8.210 nan 0.000 0.431 64 Q N 4.568 124.203 119.800 -0.275 0.000 2.331 64 Q HA 0.583 4.926 4.340 0.006 0.000 0.267 64 Q C -0.469 175.431 176.000 -0.167 0.000 1.006 64 Q CA -0.701 54.978 55.803 -0.206 0.000 0.818 64 Q CB 2.754 31.434 28.738 -0.096 0.000 1.276 64 Q HN 0.784 nan 8.270 nan 0.000 0.450 65 T N -2.321 112.128 114.554 -0.175 0.000 2.831 65 T HA 0.357 4.710 4.350 0.006 0.000 0.287 65 T C 0.679 175.232 174.700 -0.245 0.000 1.070 65 T CA -0.903 61.057 62.100 -0.234 0.000 1.010 65 T CB 1.490 70.239 68.868 -0.198 0.000 1.264 65 T HN 0.655 nan 8.240 nan 0.000 0.532 66 R N -0.494 119.792 120.500 -0.357 0.000 2.159 66 R HA -0.130 4.214 4.340 0.006 0.000 0.237 66 R C 1.171 177.360 176.300 -0.186 0.000 1.131 66 R CA 1.438 57.348 56.100 -0.317 0.000 0.982 66 R CB -0.405 29.648 30.300 -0.410 0.000 0.868 66 R HN 0.679 nan 8.270 nan 0.000 0.453 67 H N -1.184 117.848 119.070 -0.064 0.000 2.539 67 H HA 0.318 4.875 4.556 0.003 0.000 0.269 67 H C 0.937 176.238 175.328 -0.045 0.000 0.980 67 H CA 0.812 56.833 56.048 -0.045 0.000 1.152 67 H CB 0.728 30.469 29.762 -0.036 0.000 1.407 67 H HN 0.480 nan 8.280 nan 0.000 0.564 68 G N -0.133 108.681 108.800 0.024 0.000 2.315 68 G HA2 0.040 4.004 3.960 0.006 0.000 0.296 68 G HA3 0.040 4.004 3.960 0.006 0.000 0.296 68 G C -0.981 173.883 174.900 -0.060 0.000 1.289 68 G CA -0.433 44.665 45.100 -0.004 0.000 0.996 68 G HN 0.353 nan 8.290 nan 0.000 0.487 69 V N -1.537 118.335 119.914 -0.070 0.000 2.732 69 V HA 0.950 5.073 4.120 0.006 0.000 0.310 69 V C 0.205 176.213 176.094 -0.145 0.000 1.053 69 V CA -0.834 61.362 62.300 -0.173 0.000 0.957 69 V CB 1.625 33.361 31.823 -0.144 0.000 1.018 69 V HN 1.575 nan 8.190 nan 0.000 0.452 70 I N 0.849 121.279 120.570 -0.232 0.000 2.828 70 I HA 0.495 4.668 4.170 0.006 0.000 0.295 70 I C -1.044 174.993 176.117 -0.133 0.000 1.459 70 I CA -0.351 60.876 61.300 -0.122 0.000 1.015 70 I CB 2.531 40.486 38.000 -0.074 0.000 1.345 70 I HN 0.868 nan 8.210 nan 0.000 0.449 71 E N 4.021 124.206 120.200 -0.025 0.000 2.151 71 E HA 0.377 4.731 4.350 0.006 0.000 0.275 71 E C -0.777 175.832 176.600 0.014 0.000 0.936 71 E CA -0.628 55.786 56.400 0.024 0.000 0.777 71 E CB 1.814 31.568 29.700 0.090 0.000 1.108 71 E HN 0.572 nan 8.360 nan 0.000 0.401 72 S N 2.793 118.500 115.700 0.012 0.000 2.584 72 S HA 0.309 4.783 4.470 0.006 0.000 0.273 72 S C -0.034 174.580 174.600 0.023 0.000 1.311 72 S CA -0.749 57.459 58.200 0.013 0.000 1.034 72 S CB 1.396 64.599 63.200 0.006 0.000 0.939 72 S HN 0.423 nan 8.310 nan 0.000 0.513 73 E N 0.512 120.724 120.200 0.019 0.000 2.277 73 E HA 0.528 4.882 4.350 0.006 0.000 0.266 73 E C 0.811 177.421 176.600 0.018 0.000 0.901 73 E CA -1.107 55.305 56.400 0.021 0.000 0.782 73 E CB 1.648 31.360 29.700 0.020 0.000 1.228 73 E HN 0.746 nan 8.360 nan 0.000 0.424 74 G N 1.309 110.120 108.800 0.017 0.000 2.421 74 G HA2 0.049 4.013 3.960 0.006 0.000 0.238 74 G HA3 0.049 4.013 3.960 0.006 0.000 0.238 74 G C -0.257 174.653 174.900 0.016 0.000 1.544 74 G CA 0.250 45.360 45.100 0.016 0.000 1.044 74 G HN 0.418 nan 8.290 nan 0.000 0.537 75 K N 0.000 120.409 120.400 0.015 0.000 0.000 75 K HA 0.000 4.324 4.320 0.006 0.000 0.000 75 K CA 0.000 56.297 56.287 0.017 0.000 0.000 75 K CB 0.000 32.511 32.500 0.018 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000