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 1hnz_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.309 177.300 0.016 0.000 1.155 2 P CA 0.000 63.109 63.100 0.014 0.000 0.800 2 P CB 0.000 31.706 31.700 0.010 0.000 0.726 3 R N 1.063 121.576 120.500 0.020 0.000 2.549 3 R HA 0.865 5.205 4.340 0.000 0.000 0.259 3 R C -0.175 176.136 176.300 0.018 0.000 1.095 3 R CA -0.439 55.674 56.100 0.023 0.000 1.148 3 R CB 1.055 31.376 30.300 0.034 0.000 1.181 3 R HN 0.314 nan 8.270 nan 0.000 0.571 4 S N -0.750 114.962 115.700 0.019 0.000 2.658 4 S HA 0.167 4.637 4.470 0.000 0.000 0.312 4 S C -0.356 174.256 174.600 0.019 0.000 1.006 4 S CA -0.868 57.342 58.200 0.017 0.000 0.855 4 S CB 0.391 63.599 63.200 0.013 0.000 1.053 4 S HN 0.519 nan 8.310 nan 0.000 0.455 5 L N 1.517 122.755 121.223 0.024 0.000 2.347 5 L HA 0.471 4.811 4.340 0.000 0.000 0.196 5 L C 1.422 178.307 176.870 0.025 0.000 1.072 5 L CA 0.380 55.237 54.840 0.028 0.000 0.817 5 L CB -0.280 41.808 42.059 0.049 0.000 1.029 5 L HN 0.985 nan 8.230 nan 0.000 0.478 6 K N -0.714 119.701 120.400 0.026 0.000 8.072 6 K HA -0.063 4.257 4.320 0.000 0.000 0.189 6 K C -0.940 175.673 176.600 0.023 0.000 1.602 6 K CA 0.214 56.514 56.287 0.021 0.000 0.928 6 K CB -0.380 32.132 32.500 0.021 0.000 0.360 6 K HN 0.086 nan 8.250 nan 0.000 0.417 7 K N 0.411 120.826 120.400 0.026 0.000 2.664 7 K HA 0.609 4.929 4.320 0.000 0.000 0.234 7 K C -0.378 176.242 176.600 0.032 0.000 0.980 7 K CA -0.066 56.235 56.287 0.024 0.000 0.996 7 K CB 1.751 34.261 32.500 0.018 0.000 1.190 7 K HN 0.682 nan 8.250 nan 0.000 0.479 8 G N 1.736 110.558 108.800 0.037 0.000 2.511 8 G HA2 -0.098 3.862 3.960 0.000 0.000 0.230 8 G HA3 -0.098 3.862 3.960 0.000 0.000 0.230 8 G C -0.366 174.576 174.900 0.071 0.000 1.264 8 G CA -0.842 44.285 45.100 0.046 0.000 0.866 8 G HN 0.387 nan 8.290 nan 0.000 0.523 9 V N 1.503 121.450 119.914 0.054 0.000 2.655 9 V HA 0.001 4.121 4.120 0.000 0.000 0.273 9 V C 1.204 177.353 176.094 0.092 0.000 0.957 9 V CA 0.632 62.974 62.300 0.071 0.000 1.167 9 V CB -0.917 30.927 31.823 0.035 0.000 0.923 9 V HN 0.540 nan 8.190 nan 0.000 0.462 10 F N 6.202 126.156 119.950 0.005 0.000 2.553 10 F HA 0.402 4.929 4.527 0.000 0.000 0.356 10 F C 0.282 176.086 175.800 0.006 0.000 1.142 10 F CA 0.342 58.345 58.000 0.005 0.000 1.322 10 F CB 0.676 39.683 39.000 0.011 0.000 1.126 10 F HN 0.216 nan 8.300 nan 0.000 0.599 11 V N 4.715 124.020 119.914 -1.015 0.000 2.716 11 V HA 0.045 4.165 4.120 0.000 0.000 0.284 11 V C -1.112 174.438 176.094 -0.908 0.000 1.129 11 V CA -1.129 60.797 62.300 -0.622 0.000 0.926 11 V CB 1.415 33.066 31.823 -0.286 0.000 1.051 11 V HN 0.668 nan 8.190 nan 0.000 0.458 12 D N 3.261 123.335 120.400 -0.543 0.000 2.531 12 D HA 0.128 4.768 4.640 0.000 0.000 0.239 12 D C 0.513 176.609 176.300 -0.340 0.000 1.144 12 D CA 0.452 54.263 54.000 -0.315 0.000 0.869 12 D CB 0.872 41.741 40.800 0.115 0.000 1.160 12 D HN 0.794 nan 8.370 nan 0.000 0.484 13 D N 2.077 122.228 120.400 -0.415 0.000 2.504 13 D HA -0.061 4.579 4.640 0.000 0.000 0.243 13 D C 0.629 176.799 176.300 -0.217 0.000 1.203 13 D CA 0.123 53.957 54.000 -0.276 0.000 0.847 13 D CB -0.048 40.618 40.800 -0.223 0.000 0.973 13 D HN 0.457 nan 8.370 nan 0.000 0.490 14 H N 0.577 119.640 119.070 -0.011 0.000 2.276 14 H HA 0.017 4.573 4.556 0.000 0.000 0.307 14 H C 1.837 177.162 175.328 -0.005 0.000 1.061 14 H CA 1.221 57.275 56.048 0.011 0.000 1.336 14 H CB -0.100 29.694 29.762 0.053 0.000 1.396 14 H HN 0.236 nan 8.280 nan 0.000 0.503 15 L N -0.077 121.228 121.223 0.136 0.000 2.492 15 L HA 0.070 4.410 4.340 0.000 0.000 0.223 15 L C 2.140 178.993 176.870 -0.028 0.000 1.132 15 L CA 0.728 55.592 54.840 0.041 0.000 0.850 15 L CB -1.376 40.709 42.059 0.043 0.000 0.966 15 L HN 0.020 nan 8.230 nan 0.000 0.454 16 L N 1.719 122.913 121.223 -0.048 0.000 1.961 16 L HA -0.115 4.225 4.340 0.000 0.000 0.209 16 L C 2.477 179.307 176.870 -0.065 0.000 1.075 16 L CA 2.045 56.840 54.840 -0.075 0.000 0.749 16 L CB -0.983 41.008 42.059 -0.113 0.000 0.890 16 L HN 0.660 nan 8.230 nan 0.000 0.433 17 E N -0.579 119.585 120.200 -0.061 0.000 2.482 17 E HA -0.198 4.152 4.350 0.000 0.000 0.200 17 E C 1.545 178.124 176.600 -0.035 0.000 1.147 17 E CA 0.656 57.029 56.400 -0.046 0.000 0.912 17 E CB -0.289 29.386 29.700 -0.042 0.000 0.938 17 E HN 0.578 nan 8.360 nan 0.000 0.519 18 K N 0.305 120.679 120.400 -0.042 0.000 2.474 18 K HA 0.048 4.368 4.320 0.000 0.000 0.202 18 K C 1.679 178.221 176.600 -0.097 0.000 1.248 18 K CA 0.395 56.654 56.287 -0.045 0.000 0.946 18 K CB 0.675 33.165 32.500 -0.017 0.000 1.102 18 K HN 0.112 nan 8.250 nan 0.000 0.541 19 V N 1.951 121.788 119.914 -0.128 0.000 2.535 19 V HA -0.105 4.015 4.120 0.000 0.000 0.246 19 V C 1.679 177.661 176.094 -0.187 0.000 1.045 19 V CA 1.277 63.425 62.300 -0.252 0.000 1.058 19 V CB -0.007 31.683 31.823 -0.222 0.000 0.689 19 V HN 0.367 nan 8.190 nan 0.000 0.461 20 L N -1.028 120.148 121.223 -0.078 0.000 2.446 20 L HA 0.255 4.595 4.340 0.000 0.000 0.219 20 L C 2.026 178.888 176.870 -0.013 0.000 1.116 20 L CA 1.154 55.983 54.840 -0.019 0.000 0.844 20 L CB -1.428 40.623 42.059 -0.013 0.000 0.970 20 L HN 0.233 nan 8.230 nan 0.000 0.457 21 E N 0.599 120.781 120.200 -0.030 0.000 2.472 21 E HA -0.031 4.319 4.350 0.000 0.000 0.200 21 E C 1.698 178.293 176.600 -0.008 0.000 1.046 21 E CA 0.678 57.067 56.400 -0.018 0.000 0.871 21 E CB -0.089 29.597 29.700 -0.022 0.000 0.806 21 E HN 0.589 nan 8.360 nan 0.000 0.533 22 L N 0.030 121.249 121.223 -0.006 0.000 2.609 22 L HA 0.089 4.429 4.340 0.000 0.000 0.230 22 L C 1.472 178.391 176.870 0.082 0.000 1.087 22 L CA -0.083 54.777 54.840 0.032 0.000 0.874 22 L CB 0.152 42.224 42.059 0.022 0.000 1.114 22 L HN -0.047 nan 8.230 nan 0.000 0.488 23 N N 0.805 119.553 118.700 0.079 0.000 2.515 23 N HA -0.010 4.730 4.740 0.000 0.000 0.185 23 N C 1.655 177.187 175.510 0.037 0.000 1.109 23 N CA 0.961 54.059 53.050 0.080 0.000 0.903 23 N CB 0.328 38.860 38.487 0.074 0.000 0.969 23 N HN 0.290 nan 8.380 nan 0.000 0.450 24 A N 0.656 123.492 122.820 0.026 0.000 1.935 24 A HA 0.018 4.338 4.320 0.000 0.000 0.214 24 A C 1.537 179.128 177.584 0.012 0.000 1.178 24 A CA 1.003 53.048 52.037 0.014 0.000 0.640 24 A CB 0.149 19.154 19.000 0.007 0.000 0.825 24 A HN 0.080 nan 8.150 nan 0.000 0.447 25 K N -0.846 119.564 120.400 0.017 0.000 2.414 25 K HA 0.460 4.780 4.320 0.000 0.000 0.204 25 K C 0.873 177.481 176.600 0.013 0.000 1.026 25 K CA 0.581 56.875 56.287 0.012 0.000 1.108 25 K CB 0.693 33.199 32.500 0.010 0.000 0.855 25 K HN 0.568 nan 8.250 nan 0.000 0.517 26 G N 0.373 109.184 108.800 0.019 0.000 3.138 26 G HA2 -0.209 3.751 3.960 0.000 0.000 0.247 26 G HA3 -0.209 3.751 3.960 0.000 0.000 0.247 26 G C -0.739 174.176 174.900 0.024 0.000 1.642 26 G CA -0.468 44.636 45.100 0.006 0.000 1.087 26 G HN 0.126 nan 8.290 nan 0.000 0.558 27 E N 0.492 120.701 120.200 0.014 0.000 2.428 27 E HA 0.745 5.095 4.350 0.000 0.000 0.259 27 E C -0.371 176.279 176.600 0.084 0.000 0.930 27 E CA -0.725 55.706 56.400 0.052 0.000 0.823 27 E CB 2.184 31.819 29.700 -0.109 0.000 1.403 27 E HN 0.672 nan 8.360 nan 0.000 0.415 28 K N 0.224 120.695 120.400 0.118 0.000 2.512 28 K HA 0.404 4.724 4.320 0.000 0.000 0.263 28 K C -0.943 175.675 176.600 0.031 0.000 0.966 28 K CA -0.610 55.710 56.287 0.054 0.000 0.851 28 K CB 1.696 34.217 32.500 0.036 0.000 1.395 28 K HN 0.232 nan 8.250 nan 0.000 0.440 29 R N 3.245 123.747 120.500 0.003 0.000 2.891 29 R HA 0.331 4.671 4.340 0.000 0.000 0.248 29 R C -0.571 175.720 176.300 -0.014 0.000 1.439 29 R CA -0.291 55.803 56.100 -0.011 0.000 1.288 29 R CB -0.564 29.728 30.300 -0.013 0.000 1.212 29 R HN 0.544 nan 8.270 nan 0.000 0.605 30 L N 1.663 122.877 121.223 -0.014 0.000 0.585 30 L HA -0.212 4.128 4.340 0.000 0.000 0.356 30 L C -0.953 175.896 176.870 -0.034 0.000 1.005 30 L CA 0.096 54.922 54.840 -0.023 0.000 1.223 30 L CB -0.137 41.906 42.059 -0.027 0.000 0.027 30 L HN 0.456 nan 8.230 nan 0.000 0.092 31 I N 1.783 122.328 120.570 -0.042 0.000 3.095 31 I HA 0.571 4.741 4.170 0.000 0.000 0.310 31 I C -0.693 175.389 176.117 -0.057 0.000 1.196 31 I CA -0.499 60.770 61.300 -0.051 0.000 0.985 31 I CB 2.138 40.100 38.000 -0.063 0.000 1.250 31 I HN 0.608 nan 8.210 nan 0.000 0.446 32 K N 1.213 121.575 120.400 -0.064 0.000 2.687 32 K HA 0.691 5.011 4.320 0.000 0.000 0.249 32 K C -1.254 175.338 176.600 -0.014 0.000 0.994 32 K CA -0.546 55.666 56.287 -0.124 0.000 0.913 32 K CB 1.552 33.805 32.500 -0.413 0.000 1.202 32 K HN 0.480 nan 8.250 nan 0.000 0.460 33 T N 1.295 115.881 114.554 0.053 0.000 2.950 33 T HA 0.338 4.688 4.350 0.000 0.000 0.288 33 T C -0.277 174.503 174.700 0.133 0.000 1.035 33 T CA -0.682 61.519 62.100 0.169 0.000 1.028 33 T CB 0.975 69.938 68.868 0.159 0.000 1.109 33 T HN 0.642 nan 8.240 nan 0.000 0.514 34 W N 0.518 121.860 121.300 0.071 0.000 2.975 34 W HA 0.208 4.868 4.660 -0.000 0.000 0.316 34 W C 1.227 177.801 176.519 0.093 0.000 1.131 34 W CA -0.257 57.119 57.345 0.052 0.000 1.624 34 W CB 0.478 29.904 29.460 -0.056 0.000 1.038 34 W HN 0.497 nan 8.180 nan 0.000 0.571 35 S N 2.569 118.456 115.700 0.312 0.000 3.869 35 S HA 0.066 4.536 4.470 0.000 0.000 0.241 35 S C 1.520 176.255 174.600 0.225 0.000 1.363 35 S CA -0.344 58.031 58.200 0.292 0.000 0.894 35 S CB -0.227 63.211 63.200 0.397 0.000 1.519 35 S HN 0.276 nan 8.310 nan 0.000 0.470 36 R N 2.934 123.545 120.500 0.186 0.000 2.235 36 R HA 0.097 4.437 4.340 0.000 0.000 0.213 36 R C 1.299 177.697 176.300 0.163 0.000 1.059 36 R CA 0.090 56.281 56.100 0.151 0.000 0.997 36 R CB -0.244 30.129 30.300 0.122 0.000 0.884 36 R HN 0.364 nan 8.270 nan 0.000 0.462 37 R N 1.807 122.412 120.500 0.176 0.000 2.261 37 R HA -0.049 4.291 4.340 0.000 0.000 0.236 37 R C 0.949 177.386 176.300 0.228 0.000 1.141 37 R CA 1.175 57.369 56.100 0.157 0.000 1.001 37 R CB -0.446 29.934 30.300 0.132 0.000 0.866 37 R HN 0.444 nan 8.270 nan 0.000 0.468 38 S N -0.143 115.725 115.700 0.281 0.000 2.617 38 S HA 0.243 4.713 4.470 0.000 0.000 0.269 38 S C 0.187 174.911 174.600 0.207 0.000 1.292 38 S CA -0.644 57.740 58.200 0.306 0.000 1.010 38 S CB 1.908 65.231 63.200 0.204 0.000 0.944 38 S HN -0.054 nan 8.310 nan 0.000 0.536 39 T N 1.843 116.507 114.554 0.183 0.000 2.909 39 T HA 0.446 4.796 4.350 0.000 0.000 0.286 39 T C 0.089 174.824 174.700 0.059 0.000 1.002 39 T CA -0.494 61.678 62.100 0.120 0.000 1.074 39 T CB 0.295 69.229 68.868 0.109 0.000 0.984 39 T HN 0.539 nan 8.240 nan 0.000 0.495 40 I N 3.346 123.941 120.570 0.041 0.000 2.365 40 I HA 0.390 4.560 4.170 0.000 0.000 0.291 40 I C 0.177 176.297 176.117 0.003 0.000 1.004 40 I CA -0.714 60.589 61.300 0.005 0.000 1.311 40 I CB 1.211 39.190 38.000 -0.036 0.000 1.401 40 I HN 0.342 nan 8.210 nan 0.000 0.491 41 V N 3.912 123.825 119.914 -0.000 0.000 2.815 41 V HA 0.450 4.570 4.120 0.000 0.000 0.314 41 V C -2.185 173.917 176.094 0.013 0.000 1.064 41 V CA -1.898 60.403 62.300 0.001 0.000 0.952 41 V CB 1.230 33.047 31.823 -0.010 0.000 1.020 41 V HN 0.463 nan 8.190 nan 0.000 0.439 42 P HA -0.279 nan 4.420 nan 0.000 0.222 42 P C 1.553 178.876 177.300 0.039 0.000 1.159 42 P CA 2.482 65.596 63.100 0.023 0.000 0.920 42 P CB 0.042 31.751 31.700 0.014 0.000 0.793 43 E N -0.539 119.686 120.200 0.042 0.000 2.187 43 E HA -0.218 4.132 4.350 0.000 0.000 0.199 43 E C 1.780 178.481 176.600 0.168 0.000 1.004 43 E CA 1.471 57.916 56.400 0.076 0.000 0.813 43 E CB -1.364 28.367 29.700 0.052 0.000 0.736 43 E HN 0.400 nan 8.360 nan 0.000 0.468 44 M N 1.155 120.835 119.600 0.134 0.000 2.476 44 M HA 0.002 4.482 4.480 0.000 0.000 0.262 44 M C 0.743 177.163 176.300 0.199 0.000 1.079 44 M CA 0.204 55.622 55.300 0.195 0.000 1.104 44 M CB -0.048 32.589 32.600 0.061 0.000 1.409 44 M HN -0.172 nan 8.290 nan 0.000 0.467 45 V N 0.760 120.735 119.914 0.101 0.000 3.332 45 V HA 0.082 4.202 4.120 0.000 0.000 0.305 45 V C 1.625 177.697 176.094 -0.037 0.000 1.114 45 V CA 1.146 63.485 62.300 0.064 0.000 1.194 45 V CB 0.090 31.942 31.823 0.050 0.000 1.027 45 V HN 0.767 nan 8.190 nan 0.000 0.492 46 G N 0.849 109.662 108.800 0.021 0.000 2.412 46 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 46 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 46 G C 0.379 175.020 174.900 -0.431 0.000 1.038 46 G CA 0.604 45.596 45.100 -0.179 0.000 0.628 46 G HN 0.791 nan 8.290 nan 0.000 0.531 47 H N 0.469 119.442 119.070 -0.161 0.000 2.660 47 H HA 0.477 5.033 4.556 0.000 0.000 0.374 47 H C 0.113 175.311 175.328 -0.216 0.000 1.291 47 H CA 1.118 57.062 56.048 -0.174 0.000 1.437 47 H CB 0.759 30.469 29.762 -0.087 0.000 1.509 47 H HN 0.123 nan 8.280 nan 0.000 0.614 48 T N 2.909 117.459 114.554 -0.007 0.000 3.401 48 T HA 0.300 4.650 4.350 0.000 0.000 0.341 48 T C 0.739 175.441 174.700 0.003 0.000 1.674 48 T CA -0.461 61.616 62.100 -0.038 0.000 1.600 48 T CB -0.526 68.292 68.868 -0.083 0.000 0.974 48 T HN 0.293 nan 8.240 nan 0.000 0.672 49 I N 2.457 123.036 120.570 0.014 0.000 2.517 49 I HA 0.354 4.524 4.170 0.000 0.000 0.285 49 I C 0.907 177.038 176.117 0.024 0.000 1.106 49 I CA -0.439 60.864 61.300 0.005 0.000 1.402 49 I CB 0.491 38.490 38.000 -0.002 0.000 1.399 49 I HN 0.419 nan 8.210 nan 0.000 0.535 50 A N 7.352 130.186 122.820 0.024 0.000 2.320 50 A HA 0.641 4.961 4.320 0.000 0.000 0.287 50 A C -0.137 177.509 177.584 0.104 0.000 1.181 50 A CA -0.413 51.661 52.037 0.061 0.000 0.831 50 A CB 0.534 19.561 19.000 0.045 0.000 1.102 50 A HN 0.511 nan 8.150 nan 0.000 0.513 51 V N 1.772 121.733 119.914 0.078 0.000 2.975 51 V HA 0.356 4.476 4.120 0.000 0.000 0.318 51 V C -0.530 175.492 176.094 -0.119 0.000 1.077 51 V CA -0.710 61.600 62.300 0.016 0.000 1.000 51 V CB 1.472 33.316 31.823 0.035 0.000 1.066 51 V HN 0.780 nan 8.190 nan 0.000 0.452 52 Y N 1.127 121.147 120.300 -0.467 0.000 2.334 52 Y HA 0.369 4.919 4.550 0.000 0.000 0.328 52 Y C 1.135 176.861 175.900 -0.290 0.000 1.130 52 Y CA -0.849 56.861 58.100 -0.650 0.000 1.163 52 Y CB 1.468 39.365 38.460 -0.938 0.000 1.207 52 Y HN 0.702 nan 8.280 nan 0.000 0.471 53 N N 1.618 119.951 118.700 -0.613 0.000 2.415 53 N HA 0.178 4.918 4.740 0.000 0.000 0.174 53 N C 0.703 175.918 175.510 -0.492 0.000 1.048 53 N CA 0.565 53.369 53.050 -0.411 0.000 0.895 53 N CB 0.553 38.838 38.487 -0.336 0.000 1.036 53 N HN 0.924 nan 8.380 nan 0.000 0.449 54 G N 0.876 109.028 108.800 -1.081 0.000 2.273 54 G HA2 -0.177 3.783 3.960 0.000 0.000 0.162 54 G HA3 -0.177 3.783 3.960 0.000 0.000 0.162 54 G C 0.635 175.059 174.900 -0.793 0.000 1.006 54 G CA 0.199 44.868 45.100 -0.718 0.000 0.704 54 G HN 0.267 nan 8.290 nan 0.000 0.487 55 K N -1.244 118.559 120.400 -0.994 0.000 2.703 55 K HA 0.285 4.605 4.320 0.000 0.000 0.196 55 K C 0.243 176.651 176.600 -0.319 0.000 1.457 55 K CA 0.102 56.124 56.287 -0.442 0.000 1.115 55 K CB 0.311 32.679 32.500 -0.220 0.000 1.661 55 K HN 0.188 nan 8.250 nan 0.000 0.552 56 Q N 0.020 119.572 119.800 -0.413 0.000 2.418 56 Q HA 0.287 4.627 4.340 0.000 0.000 0.276 56 Q C -1.016 174.895 176.000 -0.147 0.000 1.081 56 Q CA -0.456 55.266 55.803 -0.136 0.000 0.864 56 Q CB 1.462 30.150 28.738 -0.083 0.000 1.384 56 Q HN 0.266 nan 8.270 nan 0.000 0.467 57 H N 0.877 119.967 119.070 0.034 0.000 2.736 57 H HA 0.332 4.888 4.556 0.000 0.000 0.271 57 H C -0.684 174.631 175.328 -0.022 0.000 1.184 57 H CA -0.241 55.800 56.048 -0.011 0.000 1.378 57 H CB 0.726 30.447 29.762 -0.069 0.000 1.428 57 H HN 0.281 nan 8.280 nan 0.000 0.500 58 V N 2.680 122.627 119.914 0.054 0.000 2.509 58 V HA 0.446 4.566 4.120 0.000 0.000 0.284 58 V C -2.386 173.747 176.094 0.065 0.000 1.047 58 V CA -2.277 60.053 62.300 0.051 0.000 0.952 58 V CB 1.619 33.459 31.823 0.028 0.000 0.988 58 V HN 0.428 nan 8.190 nan 0.000 0.469 59 P HA 0.253 nan 4.420 nan 0.000 0.276 59 P C -0.684 176.670 177.300 0.089 0.000 1.243 59 P CA -0.030 63.109 63.100 0.065 0.000 0.768 59 P CB 1.469 33.203 31.700 0.056 0.000 0.856 60 V N 5.596 125.566 119.914 0.093 0.000 2.327 60 V HA 0.132 4.252 4.120 0.000 0.000 0.272 60 V C 0.005 176.188 176.094 0.148 0.000 1.019 60 V CA -0.898 61.476 62.300 0.123 0.000 0.814 60 V CB 0.383 32.267 31.823 0.101 0.000 1.040 60 V HN 0.516 nan 8.190 nan 0.000 0.440 61 Y N 5.371 125.687 120.300 0.026 0.000 2.713 61 Y HA 0.207 4.757 4.550 0.000 0.000 0.341 61 Y C 0.388 176.284 175.900 -0.008 0.000 1.167 61 Y CA -0.517 57.592 58.100 0.015 0.000 1.503 61 Y CB 0.641 39.114 38.460 0.022 0.000 1.199 61 Y HN 0.664 nan 8.280 nan 0.000 0.525 62 I N 7.761 128.554 120.570 0.371 0.000 2.337 62 I HA 0.210 4.380 4.170 0.000 0.000 0.291 62 I C -0.573 175.689 176.117 0.242 0.000 1.046 62 I CA 0.411 61.808 61.300 0.162 0.000 1.324 62 I CB 0.586 38.598 38.000 0.020 0.000 1.409 62 I HN 0.530 nan 8.210 nan 0.000 0.494 63 T N 5.080 119.698 114.554 0.106 0.000 2.940 63 T HA 0.236 4.586 4.350 0.000 0.000 0.288 63 T C 0.882 175.614 174.700 0.054 0.000 1.033 63 T CA -0.282 61.857 62.100 0.065 0.000 1.033 63 T CB 1.700 70.529 68.868 -0.064 0.000 1.079 63 T HN 0.656 nan 8.240 nan 0.000 0.496 64 E N 2.319 122.548 120.200 0.048 0.000 2.068 64 E HA -0.261 4.089 4.350 0.000 0.000 0.207 64 E C 1.998 178.633 176.600 0.060 0.000 1.032 64 E CA 2.176 58.603 56.400 0.044 0.000 0.839 64 E CB -0.257 29.462 29.700 0.032 0.000 0.758 64 E HN 0.681 nan 8.360 nan 0.000 0.457 65 N N 0.678 119.415 118.700 0.063 0.000 2.493 65 N HA -0.231 4.509 4.740 0.000 0.000 0.191 65 N C 1.073 176.690 175.510 0.178 0.000 1.041 65 N CA 1.587 54.693 53.050 0.093 0.000 0.904 65 N CB -0.602 37.928 38.487 0.072 0.000 0.948 65 N HN 0.497 nan 8.380 nan 0.000 0.446 66 M N -2.327 117.389 119.600 0.194 0.000 2.963 66 M HA 0.382 4.862 4.480 0.000 0.000 0.350 66 M C -0.111 176.319 176.300 0.217 0.000 1.253 66 M CA -0.514 55.002 55.300 0.360 0.000 0.856 66 M CB 0.900 33.695 32.600 0.326 0.000 1.356 66 M HN -0.297 nan 8.290 nan 0.000 0.510 67 V N 1.347 121.332 119.914 0.118 0.000 2.267 67 V HA 0.002 4.122 4.120 0.000 0.000 0.228 67 V C 2.514 178.608 176.094 -0.000 0.000 1.040 67 V CA 2.433 64.754 62.300 0.035 0.000 1.010 67 V CB -1.188 30.643 31.823 0.013 0.000 0.649 67 V HN 0.756 nan 8.190 nan 0.000 0.464 68 G N 0.026 108.781 108.800 -0.076 0.000 2.697 68 G HA2 -0.251 3.709 3.960 0.000 0.000 0.223 68 G HA3 -0.251 3.709 3.960 0.000 0.000 0.223 68 G C 0.780 175.624 174.900 -0.094 0.000 1.083 68 G CA 1.091 46.126 45.100 -0.110 0.000 0.722 68 G HN 0.597 nan 8.290 nan 0.000 0.604 69 H N -0.026 119.118 119.070 0.125 0.000 2.023 69 H HA 0.220 4.776 4.556 0.000 0.000 0.345 69 H C 0.326 175.758 175.328 0.172 0.000 2.037 69 H CA 0.404 56.576 56.048 0.206 0.000 1.367 69 H CB 0.213 30.238 29.762 0.439 0.000 1.630 69 H HN 0.120 nan 8.280 nan 0.000 0.505 70 K N 1.035 121.691 120.400 0.427 0.000 3.098 70 K HA 0.178 4.498 4.320 0.000 0.000 0.170 70 K C 0.679 177.431 176.600 0.252 0.000 1.106 70 K CA -0.014 56.429 56.287 0.261 0.000 0.864 70 K CB 0.729 33.360 32.500 0.217 0.000 1.047 70 K HN 0.393 nan 8.250 nan 0.000 0.609 71 L N -0.305 120.992 121.223 0.124 0.000 3.417 71 L HA -0.458 3.882 4.340 0.000 0.000 0.071 71 L C 2.134 179.188 176.870 0.307 0.000 4.414 71 L CA 2.127 57.027 54.840 0.099 0.000 0.544 71 L CB -1.820 40.278 42.059 0.065 0.000 3.529 71 L HN 0.710 nan 8.230 nan 0.000 0.628 72 G N -0.830 108.101 108.800 0.219 0.000 2.545 72 G HA2 -0.302 3.658 3.960 0.000 0.000 0.222 72 G HA3 -0.302 3.658 3.960 0.000 0.000 0.222 72 G C 1.139 176.146 174.900 0.178 0.000 1.126 72 G CA 1.397 46.598 45.100 0.169 0.000 0.754 72 G HN 0.685 nan 8.290 nan 0.000 0.583 73 E N -0.557 119.793 120.200 0.249 0.000 2.401 73 E HA -0.057 4.293 4.350 0.000 0.000 0.199 73 E C 1.102 177.591 176.600 -0.184 0.000 1.023 73 E CA 0.445 56.863 56.400 0.030 0.000 0.859 73 E CB -0.123 29.564 29.700 -0.023 0.000 0.780 73 E HN 0.625 nan 8.360 nan 0.000 0.523 74 F N -0.647 119.297 119.950 -0.009 0.000 2.682 74 F HA 0.338 4.865 4.527 0.000 0.000 0.308 74 F C 0.497 176.293 175.800 -0.007 0.000 1.093 74 F CA -0.439 57.554 58.000 -0.011 0.000 1.244 74 F CB 0.874 39.879 39.000 0.008 0.000 1.052 74 F HN -0.201 nan 8.300 nan 0.000 0.573 75 A N 2.351 125.253 122.820 0.136 0.000 2.586 75 A HA 0.545 4.865 4.320 0.000 0.000 0.320 75 A C -2.520 175.068 177.584 0.007 0.000 1.281 75 A CA -1.450 50.621 52.037 0.058 0.000 0.775 75 A CB 0.027 19.055 19.000 0.047 0.000 1.122 75 A HN -0.114 nan 8.150 nan 0.000 0.470 76 P HA 0.081 nan 4.420 nan 0.000 0.267 76 P C 0.498 177.773 177.300 -0.042 0.000 1.200 76 P CA 0.395 63.475 63.100 -0.033 0.000 0.772 76 P CB 1.134 32.814 31.700 -0.033 0.000 0.855 77 T N 1.289 115.820 114.554 -0.039 0.000 2.925 77 T HA 0.042 4.392 4.350 0.000 0.000 0.245 77 T C 1.084 175.757 174.700 -0.044 0.000 1.025 77 T CA 0.549 62.620 62.100 -0.049 0.000 1.149 77 T CB 0.012 68.859 68.868 -0.035 0.000 0.866 77 T HN 0.475 nan 8.240 nan 0.000 0.437 78 R N 1.278 121.766 120.500 -0.020 0.000 2.541 78 R HA 0.593 4.933 4.340 0.000 0.000 0.254 78 R C -0.762 175.545 176.300 0.012 0.000 1.130 78 R CA -0.356 55.743 56.100 -0.001 0.000 1.152 78 R CB -0.037 30.278 30.300 0.024 0.000 1.222 78 R HN 0.008 nan 8.270 nan 0.000 0.579 79 T N 1.153 115.723 114.554 0.025 0.000 2.864 79 T HA 0.292 4.642 4.350 0.000 0.000 0.299 79 T C -1.423 173.314 174.700 0.062 0.000 1.011 79 T CA -0.506 61.611 62.100 0.028 0.000 0.975 79 T CB 0.300 69.163 68.868 -0.008 0.000 0.962 79 T HN 0.478 nan 8.240 nan 0.000 0.448 80 Y N 3.389 123.674 120.300 -0.026 0.000 2.509 80 Y HA 0.681 5.231 4.550 0.000 0.000 0.341 80 Y C 0.438 176.327 175.900 -0.020 0.000 1.038 80 Y CA -0.826 57.261 58.100 -0.022 0.000 1.089 80 Y CB 1.157 39.603 38.460 -0.023 0.000 1.241 80 Y HN 0.879 nan 8.280 nan 0.000 0.468 81 R N 0.000 120.008 120.500 -0.820 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.867 56.100 -0.388 0.000 0.921 81 R CB 0.000 30.332 30.300 0.053 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535