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 1tr0_1_F DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.705 174.700 0.009 0.000 1.109 3 T CA 0.000 62.105 62.100 0.008 0.000 1.349 3 T CB 0.000 68.872 68.868 0.007 0.000 0.612 4 R N 2.662 123.169 120.500 0.012 0.000 2.316 4 R HA 0.453 4.793 4.340 0.000 0.000 0.314 4 R C -0.260 176.049 176.300 0.015 0.000 1.069 4 R CA -0.569 55.539 56.100 0.014 0.000 0.959 4 R CB 0.399 30.709 30.300 0.017 0.000 0.987 4 R HN 0.636 nan 8.270 nan 0.000 0.446 5 T N 6.112 120.675 114.554 0.014 0.000 2.739 5 T HA 0.187 4.537 4.350 0.000 0.000 0.298 5 T C -1.491 173.222 174.700 0.022 0.000 0.929 5 T CA -1.150 60.960 62.100 0.017 0.000 1.014 5 T CB 0.531 69.407 68.868 0.014 0.000 0.914 5 T HN 0.444 nan 8.240 nan 0.000 0.509 6 P HA 0.342 nan 4.420 nan 0.000 0.274 6 P C -0.510 176.820 177.300 0.050 0.000 1.237 6 P CA -0.726 62.403 63.100 0.048 0.000 0.793 6 P CB 0.781 32.518 31.700 0.062 0.000 0.977 7 K N 1.798 122.233 120.400 0.058 0.000 2.262 7 K HA 0.320 4.640 4.320 0.000 0.000 0.282 7 K C -0.209 176.515 176.600 0.206 0.000 1.066 7 K CA -0.257 56.068 56.287 0.064 0.000 0.901 7 K CB -0.377 32.050 32.500 -0.122 0.000 1.089 7 K HN 0.375 nan 8.250 nan 0.000 0.476 8 L N 3.503 124.813 121.223 0.144 0.000 2.452 8 L HA 0.273 4.613 4.340 0.000 0.000 0.267 8 L C -0.225 176.715 176.870 0.116 0.000 1.188 8 L CA -0.785 54.124 54.840 0.114 0.000 0.821 8 L CB 0.952 43.033 42.059 0.036 0.000 1.102 8 L HN 0.290 nan 8.230 nan 0.000 0.470 9 V N 2.117 122.047 119.914 0.026 0.000 2.417 9 V HA 0.321 4.441 4.120 0.000 0.000 0.291 9 V C -0.111 175.931 176.094 -0.088 0.000 1.024 9 V CA -0.698 61.523 62.300 -0.132 0.000 0.861 9 V CB 1.707 33.409 31.823 -0.201 0.000 0.985 9 V HN 0.567 nan 8.190 nan 0.000 0.436 10 K N 3.593 123.806 120.400 -0.311 0.000 2.206 10 K HA 0.386 4.706 4.320 0.000 0.000 0.264 10 K C -0.569 175.844 176.600 -0.311 0.000 0.967 10 K CA -0.338 55.724 56.287 -0.375 0.000 0.844 10 K CB 0.684 32.752 32.500 -0.720 0.000 1.099 10 K HN 0.796 nan 8.250 nan 0.000 0.441 11 H N 3.235 122.237 119.070 -0.113 0.000 2.595 11 H HA 0.366 4.922 4.556 0.000 0.000 0.313 11 H C -1.065 174.306 175.328 0.071 0.000 1.023 11 H CA -0.492 55.562 56.048 0.010 0.000 1.218 11 H CB 0.917 30.767 29.762 0.147 0.000 1.403 11 H HN 0.570 nan 8.280 nan 0.000 0.477 12 T N 6.517 120.995 114.554 -0.127 0.000 2.771 12 T HA 0.249 4.599 4.350 0.000 0.000 0.281 12 T C -0.513 174.127 174.700 -0.100 0.000 0.982 12 T CA -0.629 61.449 62.100 -0.037 0.000 0.978 12 T CB 1.024 69.973 68.868 0.135 0.000 0.930 12 T HN 0.436 nan 8.240 nan 0.000 0.447 13 L N 5.383 126.633 121.223 0.044 0.000 2.325 13 L HA 0.642 4.982 4.340 0.000 0.000 0.281 13 L C -1.446 175.598 176.870 0.290 0.000 1.004 13 L CA -0.530 54.415 54.840 0.175 0.000 0.823 13 L CB 0.783 43.062 42.059 0.367 0.000 1.236 13 L HN 0.567 nan 8.230 nan 0.000 0.415 14 L N 4.629 125.922 121.223 0.117 0.000 2.317 14 L HA 0.748 5.088 4.340 0.000 0.000 0.281 14 L C 0.043 177.070 176.870 0.263 0.000 1.024 14 L CA -0.541 54.339 54.840 0.067 0.000 0.810 14 L CB 1.920 43.732 42.059 -0.412 0.000 1.240 14 L HN 0.763 nan 8.230 nan 0.000 0.427 15 T N 0.053 114.863 114.554 0.427 0.000 2.906 15 T HA 0.614 4.964 4.350 0.000 0.000 0.295 15 T C -0.701 174.108 174.700 0.182 0.000 1.075 15 T CA -0.947 61.311 62.100 0.264 0.000 1.005 15 T CB 2.684 71.508 68.868 -0.073 0.000 1.136 15 T HN 0.633 nan 8.240 nan 0.000 0.498 16 R N 1.119 121.560 120.500 -0.098 0.000 2.670 16 R HA 0.632 4.972 4.340 0.000 0.000 0.289 16 R C -1.436 174.660 176.300 -0.341 0.000 0.965 16 R CA -0.896 55.117 56.100 -0.145 0.000 0.899 16 R CB 1.212 31.416 30.300 -0.160 0.000 1.173 16 R HN 0.634 nan 8.270 nan 0.000 0.456 17 F N 2.547 122.498 119.950 0.001 0.000 2.385 17 F HA 0.353 4.880 4.527 0.000 0.000 0.336 17 F C 0.782 176.553 175.800 -0.049 0.000 1.100 17 F CA -0.435 57.527 58.000 -0.063 0.000 1.116 17 F CB 1.139 40.108 39.000 -0.051 0.000 1.166 17 F HN 0.264 nan 8.300 nan 0.000 0.511 18 K N 2.057 122.505 120.400 0.079 0.000 2.561 18 K HA -0.097 4.223 4.320 0.000 0.000 0.280 18 K C 0.473 177.113 176.600 0.067 0.000 0.975 18 K CA 0.089 56.398 56.287 0.038 0.000 1.024 18 K CB 0.360 32.863 32.500 0.004 0.000 0.883 18 K HN 0.579 nan 8.250 nan 0.000 0.496 19 D N 2.286 122.711 120.400 0.042 0.000 2.190 19 D HA -0.198 4.442 4.640 0.000 0.000 0.200 19 D C 1.569 177.894 176.300 0.041 0.000 0.992 19 D CA 1.381 55.408 54.000 0.045 0.000 0.854 19 D CB 0.162 40.978 40.800 0.027 0.000 0.936 19 D HN 0.647 nan 8.370 nan 0.000 0.462 20 E N 0.477 120.696 120.200 0.032 0.000 2.442 20 E HA -0.077 4.273 4.350 0.000 0.000 0.195 20 E C 0.726 177.343 176.600 0.027 0.000 1.030 20 E CA 0.007 56.422 56.400 0.024 0.000 0.869 20 E CB 0.175 29.884 29.700 0.015 0.000 0.857 20 E HN 0.162 nan 8.360 nan 0.000 0.505 21 I N 4.021 124.614 120.570 0.038 0.000 2.618 21 I HA -0.007 4.163 4.170 0.000 0.000 0.284 21 I C 0.986 177.107 176.117 0.006 0.000 1.146 21 I CA 0.220 61.538 61.300 0.029 0.000 1.425 21 I CB 0.492 38.521 38.000 0.049 0.000 1.383 21 I HN 0.010 nan 8.210 nan 0.000 0.562 22 T N 3.554 118.107 114.554 -0.001 0.000 2.899 22 T HA 0.255 4.605 4.350 0.000 0.000 0.284 22 T C 1.254 175.935 174.700 -0.033 0.000 1.004 22 T CA -0.676 61.421 62.100 -0.006 0.000 1.043 22 T CB 1.714 70.583 68.868 0.001 0.000 1.013 22 T HN 0.673 nan 8.240 nan 0.000 0.518 23 R N 0.808 121.300 120.500 -0.014 0.000 2.103 23 R HA -0.222 4.118 4.340 0.000 0.000 0.242 23 R C 2.278 178.567 176.300 -0.019 0.000 1.142 23 R CA 2.325 58.418 56.100 -0.012 0.000 0.960 23 R CB -0.471 29.843 30.300 0.023 0.000 0.858 23 R HN 0.981 nan 8.270 nan 0.000 0.439 24 E N 0.232 120.425 120.200 -0.011 0.000 2.085 24 E HA -0.266 4.084 4.350 0.000 0.000 0.194 24 E C 1.940 178.520 176.600 -0.034 0.000 0.994 24 E CA 1.514 57.905 56.400 -0.015 0.000 0.801 24 E CB -0.143 29.550 29.700 -0.012 0.000 0.743 24 E HN 0.521 nan 8.360 nan 0.000 0.453 25 Q N 0.226 120.009 119.800 -0.029 0.000 2.084 25 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 25 Q C 2.417 178.438 176.000 0.035 0.000 0.978 25 Q CA 1.685 57.483 55.803 -0.008 0.000 0.844 25 Q CB -0.080 28.696 28.738 0.063 0.000 0.898 25 Q HN 0.451 nan 8.270 nan 0.000 0.426 26 I N 0.928 121.457 120.570 -0.069 0.000 2.202 26 I HA -0.273 3.897 4.170 0.000 0.000 0.242 26 I C 1.633 177.724 176.117 -0.044 0.000 1.091 26 I CA 1.004 62.186 61.300 -0.198 0.000 1.368 26 I CB -0.274 37.397 38.000 -0.549 0.000 1.058 26 I HN 0.135 nan 8.210 nan 0.000 0.410 27 D N 0.957 121.338 120.400 -0.031 0.000 2.116 27 D HA -0.181 4.459 4.640 0.000 0.000 0.193 27 D C 1.918 178.215 176.300 -0.005 0.000 0.998 27 D CA 1.246 55.248 54.000 0.005 0.000 0.836 27 D CB -0.504 40.311 40.800 0.025 0.000 0.951 27 D HN 0.275 nan 8.370 nan 0.000 0.449 28 N N -0.120 118.552 118.700 -0.047 0.000 2.084 28 N HA -0.148 4.592 4.740 0.000 0.000 0.190 28 N C 1.938 177.388 175.510 -0.100 0.000 1.030 28 N CA 0.737 53.721 53.050 -0.110 0.000 0.849 28 N CB -0.672 37.684 38.487 -0.217 0.000 1.012 28 N HN 0.393 nan 8.380 nan 0.000 0.423 29 Y N 1.188 121.518 120.300 0.050 0.000 2.207 29 Y HA -0.053 4.497 4.550 0.000 0.000 0.287 29 Y C 2.294 178.225 175.900 0.052 0.000 1.156 29 Y CA 0.646 58.820 58.100 0.124 0.000 1.182 29 Y CB -0.153 38.470 38.460 0.271 0.000 0.979 29 Y HN 0.029 nan 8.280 nan 0.000 0.521 30 I N -0.126 120.526 120.570 0.137 0.000 2.315 30 I HA -0.311 3.859 4.170 0.000 0.000 0.248 30 I C 1.735 177.832 176.117 -0.035 0.000 1.117 30 I CA 0.942 62.238 61.300 -0.007 0.000 1.404 30 I CB -0.399 37.471 38.000 -0.216 0.000 1.071 30 I HN 0.298 nan 8.210 nan 0.000 0.419 31 N N 1.014 119.709 118.700 -0.009 0.000 2.120 31 N HA -0.183 4.557 4.740 0.000 0.000 0.188 31 N C 1.425 176.898 175.510 -0.061 0.000 1.024 31 N CA 1.415 54.458 53.050 -0.011 0.000 0.852 31 N CB -0.458 38.028 38.487 -0.002 0.000 1.003 31 N HN 0.317 nan 8.380 nan 0.000 0.424 32 D N -0.195 120.178 120.400 -0.046 0.000 2.144 32 D HA -0.131 4.509 4.640 0.000 0.000 0.199 32 D C 1.780 177.863 176.300 -0.361 0.000 0.984 32 D CA 0.623 54.578 54.000 -0.075 0.000 0.834 32 D CB -0.392 40.497 40.800 0.147 0.000 0.955 32 D HN 0.419 nan 8.370 nan 0.000 0.465 33 Y N 1.197 121.050 120.300 -0.744 0.000 2.114 33 Y HA -0.252 4.298 4.550 0.000 0.000 0.284 33 Y C 2.396 177.691 175.900 -1.008 0.000 1.143 33 Y CA 1.303 58.643 58.100 -1.267 0.000 1.135 33 Y CB 0.054 37.892 38.460 -1.036 0.000 0.980 33 Y HN -0.055 nan 8.280 nan 0.000 0.499 34 T N 0.330 114.552 114.554 -0.552 0.000 2.737 34 T HA -0.279 4.071 4.350 0.000 0.000 0.269 34 T C 1.407 175.933 174.700 -0.290 0.000 1.040 34 T CA 1.725 63.565 62.100 -0.433 0.000 1.142 34 T CB -0.588 68.271 68.868 -0.015 0.000 0.861 34 T HN 0.360 nan 8.240 nan 0.000 0.456 35 N N 0.786 119.352 118.700 -0.223 0.000 2.364 35 N HA 0.001 4.741 4.740 0.000 0.000 0.183 35 N C 1.600 177.015 175.510 -0.158 0.000 1.022 35 N CA 0.594 53.556 53.050 -0.147 0.000 0.883 35 N CB -0.495 37.928 38.487 -0.107 0.000 0.965 35 N HN 0.385 nan 8.380 nan 0.000 0.438 36 L N -0.126 120.954 121.223 -0.238 0.000 2.187 36 L HA -0.167 4.173 4.340 0.000 0.000 0.213 36 L C 2.114 178.937 176.870 -0.080 0.000 1.100 36 L CA 0.631 55.380 54.840 -0.152 0.000 0.765 36 L CB -0.457 41.513 42.059 -0.149 0.000 0.904 36 L HN 0.318 nan 8.230 nan 0.000 0.437 37 L N -0.061 121.086 121.223 -0.127 0.000 2.043 37 L HA -0.296 4.044 4.340 0.000 0.000 0.212 37 L C 2.233 179.083 176.870 -0.033 0.000 1.075 37 L CA 1.701 56.501 54.840 -0.067 0.000 0.752 37 L CB -0.402 41.623 42.059 -0.057 0.000 0.891 37 L HN 0.313 nan 8.230 nan 0.000 0.432 38 D N -0.410 119.967 120.400 -0.038 0.000 2.219 38 D HA -0.133 4.507 4.640 0.000 0.000 0.205 38 D C 2.090 178.382 176.300 -0.013 0.000 0.970 38 D CA 0.979 54.966 54.000 -0.022 0.000 0.851 38 D CB 0.144 40.929 40.800 -0.024 0.000 0.943 38 D HN 0.244 nan 8.370 nan 0.000 0.488 39 L N -0.390 120.823 121.223 -0.016 0.000 2.513 39 L HA 0.246 4.586 4.340 0.000 0.000 0.222 39 L C 0.350 177.229 176.870 0.016 0.000 1.096 39 L CA 0.160 54.996 54.840 -0.007 0.000 0.857 39 L CB 0.485 42.531 42.059 -0.022 0.000 1.026 39 L HN -0.034 nan 8.230 nan 0.000 0.469 40 I N 0.925 121.519 120.570 0.041 0.000 2.464 40 I HA 0.196 4.366 4.170 0.000 0.000 0.277 40 I C -1.685 174.488 176.117 0.094 0.000 1.040 40 I CA -1.548 59.809 61.300 0.094 0.000 1.153 40 I CB 1.626 39.747 38.000 0.201 0.000 1.274 40 I HN -0.193 nan 8.210 nan 0.000 0.469 41 P HA -0.135 nan 4.420 nan 0.000 0.222 41 P C 1.496 178.840 177.300 0.074 0.000 1.147 41 P CA 1.056 64.189 63.100 0.054 0.000 0.790 41 P CB 0.144 31.869 31.700 0.042 0.000 0.780 42 S N -2.003 113.776 115.700 0.132 0.000 2.481 42 S HA -0.005 4.465 4.470 0.000 0.000 0.231 42 S C 1.023 175.736 174.600 0.187 0.000 0.996 42 S CA 0.019 58.333 58.200 0.190 0.000 0.942 42 S CB -0.959 62.393 63.200 0.252 0.000 0.768 42 S HN 0.078 nan 8.310 nan 0.000 0.520 43 M N 1.887 121.536 119.600 0.082 0.000 2.217 43 M HA 0.195 4.675 4.480 0.000 0.000 0.352 43 M C 0.481 176.645 176.300 -0.227 0.000 1.376 43 M CA -0.180 54.955 55.300 -0.274 0.000 1.107 43 M CB 0.673 33.163 32.600 -0.183 0.000 1.723 43 M HN -0.031 nan 8.290 nan 0.000 0.461 44 K N 1.775 121.974 120.400 -0.335 0.000 2.276 44 K HA 0.198 4.518 4.320 0.000 0.000 0.198 44 K C 0.218 176.730 176.600 -0.148 0.000 1.052 44 K CA 0.530 56.707 56.287 -0.183 0.000 0.984 44 K CB 0.350 32.758 32.500 -0.153 0.000 0.836 44 K HN 0.797 nan 8.250 nan 0.000 0.490 45 S N -0.902 114.681 115.700 -0.194 0.000 2.588 45 S HA 0.646 5.116 4.470 0.000 0.000 0.269 45 S C -1.436 173.144 174.600 -0.034 0.000 1.157 45 S CA -1.002 57.143 58.200 -0.093 0.000 0.824 45 S CB 1.508 64.657 63.200 -0.086 0.000 1.126 45 S HN 0.079 nan 8.310 nan 0.000 0.464 46 F N 1.438 121.309 119.950 -0.132 0.000 2.573 46 F HA 0.682 5.209 4.527 0.000 0.000 0.316 46 F C -1.472 174.317 175.800 -0.018 0.000 1.148 46 F CA -0.319 57.618 58.000 -0.104 0.000 0.940 46 F CB 1.540 40.473 39.000 -0.111 0.000 1.214 46 F HN 0.791 nan 8.300 nan 0.000 0.448 47 N N 5.618 123.929 118.700 -0.648 0.000 2.329 47 N HA 0.434 5.174 4.740 0.000 0.000 0.282 47 N C -1.933 173.234 175.510 -0.571 0.000 1.198 47 N CA -0.386 52.366 53.050 -0.497 0.000 0.790 47 N CB 2.851 41.163 38.487 -0.291 0.000 1.579 47 N HN 0.777 nan 8.380 nan 0.000 0.475 48 W N -0.106 120.888 121.300 -0.510 0.000 3.074 48 W HA 0.765 5.425 4.660 0.000 0.000 0.332 48 W C -1.114 175.237 176.519 -0.281 0.000 1.253 48 W CA -0.873 56.212 57.345 -0.434 0.000 1.180 48 W CB 0.816 30.068 29.460 -0.346 0.000 1.445 48 W HN 0.633 nan 8.180 nan 0.000 0.573 49 G N 0.542 109.168 108.800 -0.290 0.000 2.561 49 G HA2 0.600 4.560 3.960 0.000 0.000 0.310 49 G HA3 0.600 4.560 3.960 0.000 0.000 0.310 49 G C -1.424 173.379 174.900 -0.162 0.000 1.292 49 G CA -0.139 44.691 45.100 -0.450 0.000 0.811 49 G HN 0.887 nan 8.290 nan 0.000 0.482 50 T N -1.934 112.495 114.554 -0.209 0.000 2.907 50 T HA 0.543 4.893 4.350 0.000 0.000 0.292 50 T C -0.738 173.883 174.700 -0.132 0.000 1.043 50 T CA -0.409 61.564 62.100 -0.211 0.000 1.003 50 T CB 2.022 70.738 68.868 -0.252 0.000 1.084 50 T HN 0.647 nan 8.240 nan 0.000 0.483 51 D N 1.198 121.545 120.400 -0.088 0.000 2.662 51 D HA -0.059 4.581 4.640 0.000 0.000 0.237 51 D C 0.926 177.200 176.300 -0.043 0.000 1.154 51 D CA 0.059 54.034 54.000 -0.042 0.000 0.861 51 D CB 0.113 40.914 40.800 0.000 0.000 1.146 51 D HN 0.579 nan 8.370 nan 0.000 0.518 52 L N 3.519 124.715 121.223 -0.046 0.000 2.465 52 L HA 0.096 4.436 4.340 0.000 0.000 0.224 52 L C 1.932 178.788 176.870 -0.025 0.000 1.145 52 L CA 0.558 55.373 54.840 -0.043 0.000 0.834 52 L CB -0.485 41.544 42.059 -0.050 0.000 0.944 52 L HN 0.835 nan 8.230 nan 0.000 0.451 53 G N -0.180 108.612 108.800 -0.014 0.000 2.160 53 G HA2 -0.322 3.638 3.960 0.000 0.000 0.244 53 G HA3 -0.322 3.638 3.960 0.000 0.000 0.244 53 G C 0.611 175.507 174.900 -0.006 0.000 1.022 53 G CA 0.503 45.599 45.100 -0.005 0.000 0.741 53 G HN 0.363 nan 8.290 nan 0.000 0.508 54 M N -0.483 119.111 119.600 -0.010 0.000 2.382 54 M HA 0.252 4.732 4.480 0.000 0.000 0.247 54 M C 0.726 177.022 176.300 -0.006 0.000 1.104 54 M CA 0.377 55.671 55.300 -0.010 0.000 1.030 54 M CB 0.340 32.931 32.600 -0.016 0.000 1.424 54 M HN 0.142 nan 8.290 nan 0.000 0.486 55 E N 0.633 120.831 120.200 -0.003 0.000 2.232 55 E HA 0.263 4.613 4.350 0.000 0.000 0.265 55 E C -0.491 176.111 176.600 0.004 0.000 1.001 55 E CA -0.314 56.086 56.400 -0.000 0.000 0.870 55 E CB 1.497 31.198 29.700 0.002 0.000 1.175 55 E HN -0.080 nan 8.360 nan 0.000 0.407 56 S N 0.320 116.022 115.700 0.004 0.000 2.573 56 S HA -0.015 4.455 4.470 0.000 0.000 0.297 56 S C 1.271 175.877 174.600 0.010 0.000 1.280 56 S CA 0.402 58.606 58.200 0.006 0.000 1.061 56 S CB 0.427 63.631 63.200 0.006 0.000 0.812 56 S HN 0.568 nan 8.310 nan 0.000 0.500 57 A N 4.360 127.186 122.820 0.010 0.000 1.986 57 A HA -0.151 4.169 4.320 0.000 0.000 0.220 57 A C 2.106 179.700 177.584 0.017 0.000 1.171 57 A CA 1.786 53.830 52.037 0.013 0.000 0.640 57 A CB -0.586 18.420 19.000 0.011 0.000 0.811 57 A HN 0.982 nan 8.150 nan 0.000 0.451 58 E N 0.560 120.770 120.200 0.016 0.000 2.347 58 E HA -0.095 4.255 4.350 0.000 0.000 0.196 58 E C 1.726 178.344 176.600 0.030 0.000 1.008 58 E CA 0.857 57.268 56.400 0.019 0.000 0.852 58 E CB -0.548 29.161 29.700 0.015 0.000 0.783 58 E HN 0.639 nan 8.360 nan 0.000 0.505 59 L N 2.052 123.292 121.223 0.029 0.000 2.217 59 L HA -0.102 4.238 4.340 0.000 0.000 0.211 59 L C 2.266 179.169 176.870 0.055 0.000 1.107 59 L CA 1.249 56.109 54.840 0.033 0.000 0.783 59 L CB -0.623 41.449 42.059 0.021 0.000 0.919 59 L HN 0.222 nan 8.230 nan 0.000 0.442 60 N N 0.247 118.987 118.700 0.065 0.000 2.515 60 N HA -0.173 4.567 4.740 0.000 0.000 0.185 60 N C 0.181 175.802 175.510 0.186 0.000 1.109 60 N CA 0.174 53.292 53.050 0.113 0.000 0.903 60 N CB -0.050 38.496 38.487 0.098 0.000 0.969 60 N HN 0.127 nan 8.380 nan 0.000 0.450 61 R N -0.278 120.293 120.500 0.120 0.000 3.516 61 R HA -0.175 4.165 4.340 0.000 0.000 0.271 61 R C 1.141 177.423 176.300 -0.031 0.000 1.098 61 R CA 0.907 57.066 56.100 0.100 0.000 0.732 61 R CB -2.713 27.708 30.300 0.203 0.000 1.152 61 R HN 0.646 nan 8.270 nan 0.000 0.455 62 G N -1.664 107.114 108.800 -0.037 0.000 2.212 62 G HA2 -0.408 3.552 3.960 0.000 0.000 0.266 62 G HA3 -0.408 3.552 3.960 0.000 0.000 0.266 62 G C 0.125 174.926 174.900 -0.166 0.000 0.978 62 G CA 0.599 45.626 45.100 -0.122 0.000 0.632 62 G HN 0.452 nan 8.290 nan 0.000 0.537 63 Y N 1.380 121.702 120.300 0.038 0.000 2.442 63 Y HA 0.356 4.906 4.550 0.000 0.000 0.330 63 Y C 2.106 178.053 175.900 0.078 0.000 1.129 63 Y CA 0.876 59.010 58.100 0.056 0.000 1.365 63 Y CB 1.097 39.587 38.460 0.050 0.000 1.233 63 Y HN 0.219 nan 8.280 nan 0.000 0.529 64 T N -1.929 112.789 114.554 0.274 0.000 3.000 64 T HA 0.155 4.505 4.350 0.000 0.000 0.248 64 T C 0.189 174.959 174.700 0.116 0.000 1.034 64 T CA 0.200 62.435 62.100 0.225 0.000 1.060 64 T CB 0.064 69.137 68.868 0.341 0.000 0.983 64 T HN 0.560 nan 8.240 nan 0.000 0.482 65 H N 0.667 119.848 119.070 0.186 0.000 2.572 65 H HA 0.737 5.293 4.556 0.000 0.000 0.359 65 H C -1.052 174.233 175.328 -0.072 0.000 1.134 65 H CA -0.905 55.182 56.048 0.064 0.000 1.187 65 H CB 2.169 32.044 29.762 0.188 0.000 1.597 65 H HN 0.410 nan 8.280 nan 0.000 0.524 66 A N 3.051 125.755 122.820 -0.193 0.000 2.371 66 A HA 0.672 4.992 4.320 0.000 0.000 0.311 66 A C -1.518 175.834 177.584 -0.387 0.000 1.068 66 A CA -0.598 51.341 52.037 -0.164 0.000 0.744 66 A CB 0.769 19.719 19.000 -0.083 0.000 1.239 66 A HN 0.506 nan 8.150 nan 0.000 0.435 67 F N 0.833 120.888 119.950 0.175 0.000 2.539 67 F HA 0.409 4.936 4.527 0.000 0.000 0.328 67 F C 0.190 175.974 175.800 -0.026 0.000 1.148 67 F CA -0.174 57.864 58.000 0.063 0.000 0.940 67 F CB 2.289 41.443 39.000 0.257 0.000 1.194 67 F HN 0.568 nan 8.300 nan 0.000 0.438 68 E N 2.223 122.383 120.200 -0.067 0.000 2.129 68 E HA 0.488 4.838 4.350 0.000 0.000 0.268 68 E C -1.011 175.560 176.600 -0.049 0.000 0.900 68 E CA -0.636 55.731 56.400 -0.055 0.000 0.755 68 E CB 1.926 31.559 29.700 -0.111 0.000 1.117 68 E HN 0.415 nan 8.360 nan 0.000 0.410 69 S N 1.827 117.575 115.700 0.079 0.000 2.454 69 S HA 0.423 4.893 4.470 0.000 0.000 0.306 69 S C -0.294 174.159 174.600 -0.245 0.000 1.100 69 S CA -0.669 57.515 58.200 -0.027 0.000 1.087 69 S CB 1.735 64.972 63.200 0.061 0.000 1.019 69 S HN 0.325 nan 8.310 nan 0.000 0.480 70 T N 3.519 117.770 114.554 -0.505 0.000 2.855 70 T HA 0.701 5.051 4.350 0.000 0.000 0.281 70 T C -0.899 173.239 174.700 -0.936 0.000 1.007 70 T CA -0.250 61.565 62.100 -0.476 0.000 1.009 70 T CB 0.314 69.032 68.868 -0.251 0.000 0.983 70 T HN 0.383 nan 8.240 nan 0.000 0.455 71 F N 0.171 120.055 119.950 -0.110 0.000 2.620 71 F HA 0.436 4.963 4.527 0.000 0.000 0.320 71 F C 1.355 177.125 175.800 -0.050 0.000 1.069 71 F CA -1.035 56.912 58.000 -0.089 0.000 0.953 71 F CB 1.653 40.580 39.000 -0.122 0.000 1.322 71 F HN 0.537 nan 8.300 nan 0.000 0.479 72 E N 0.129 120.427 120.200 0.163 0.000 2.479 72 E HA 0.145 4.495 4.350 0.000 0.000 0.193 72 E C -0.418 176.268 176.600 0.145 0.000 1.049 72 E CA 0.231 56.701 56.400 0.116 0.000 0.870 72 E CB 0.463 30.212 29.700 0.082 0.000 0.944 72 E HN 0.553 nan 8.360 nan 0.000 0.492 73 S N -1.725 114.061 115.700 0.143 0.000 2.611 73 S HA 0.231 4.701 4.470 0.000 0.000 0.270 73 S C 0.073 174.670 174.600 -0.005 0.000 1.131 73 S CA -0.946 57.326 58.200 0.121 0.000 0.826 73 S CB 1.278 64.544 63.200 0.111 0.000 1.095 73 S HN -0.098 nan 8.310 nan 0.000 0.461 74 K N 1.027 121.404 120.400 -0.037 0.000 2.097 74 K HA -0.098 4.222 4.320 0.000 0.000 0.206 74 K C 2.366 178.905 176.600 -0.102 0.000 1.049 74 K CA 1.833 58.044 56.287 -0.127 0.000 0.933 74 K CB -0.389 32.072 32.500 -0.066 0.000 0.717 74 K HN 0.742 nan 8.250 nan 0.000 0.442 75 S N 0.082 115.762 115.700 -0.033 0.000 2.402 75 S HA -0.078 4.392 4.470 0.000 0.000 0.229 75 S C 2.203 176.773 174.600 -0.049 0.000 1.021 75 S CA 1.046 59.228 58.200 -0.030 0.000 0.974 75 S CB -0.505 62.699 63.200 0.007 0.000 0.800 75 S HN 0.358 nan 8.310 nan 0.000 0.484 76 G N 1.775 110.557 108.800 -0.030 0.000 2.402 76 G HA2 -0.059 3.901 3.960 0.000 0.000 0.216 76 G HA3 -0.059 3.901 3.960 0.000 0.000 0.216 76 G C 1.364 176.123 174.900 -0.236 0.000 1.162 76 G CA 0.874 45.980 45.100 0.009 0.000 0.777 76 G HN 0.481 nan 8.290 nan 0.000 0.539 77 L N 0.378 121.259 121.223 -0.569 0.000 2.046 77 L HA -0.018 4.322 4.340 0.000 0.000 0.208 77 L C 2.688 179.283 176.870 -0.459 0.000 1.077 77 L CA 2.316 56.533 54.840 -1.038 0.000 0.747 77 L CB -0.616 40.939 42.059 -0.841 0.000 0.896 77 L HN 0.269 nan 8.230 nan 0.000 0.432 78 Q N 0.045 119.695 119.800 -0.250 0.000 2.119 78 Q HA -0.210 4.130 4.340 0.000 0.000 0.201 78 Q C 2.139 178.080 176.000 -0.098 0.000 0.972 78 Q CA 1.943 57.661 55.803 -0.141 0.000 0.847 78 Q CB -0.182 28.502 28.738 -0.091 0.000 0.903 78 Q HN 0.646 nan 8.270 nan 0.000 0.433 79 E N -1.250 118.906 120.200 -0.075 0.000 2.085 79 E HA -0.238 4.112 4.350 0.000 0.000 0.194 79 E C 1.704 178.303 176.600 -0.002 0.000 0.994 79 E CA 1.318 57.704 56.400 -0.023 0.000 0.801 79 E CB -0.301 29.409 29.700 0.016 0.000 0.743 79 E HN 0.504 nan 8.360 nan 0.000 0.453 80 Y N 1.134 121.342 120.300 -0.154 0.000 2.145 80 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 80 Y C 1.900 177.723 175.900 -0.127 0.000 1.145 80 Y CA 1.457 59.488 58.100 -0.115 0.000 1.148 80 Y CB -0.196 38.149 38.460 -0.192 0.000 0.981 80 Y HN -0.046 nan 8.280 nan 0.000 0.507 81 L N -0.030 121.106 121.223 -0.146 0.000 2.131 81 L HA -0.194 4.146 4.340 0.000 0.000 0.210 81 L C 1.322 178.093 176.870 -0.166 0.000 1.092 81 L CA 1.414 56.140 54.840 -0.190 0.000 0.759 81 L CB -0.427 41.571 42.059 -0.101 0.000 0.903 81 L HN 0.221 nan 8.230 nan 0.000 0.435 82 D N -0.718 119.609 120.400 -0.122 0.000 2.339 82 D HA 0.008 4.648 4.640 0.000 0.000 0.217 82 D C 1.010 177.256 176.300 -0.089 0.000 1.050 82 D CA 0.215 54.163 54.000 -0.087 0.000 0.856 82 D CB 0.155 40.919 40.800 -0.059 0.000 0.922 82 D HN 0.223 nan 8.370 nan 0.000 0.518 83 S N -0.181 115.446 115.700 -0.123 0.000 2.565 83 S HA 0.416 4.886 4.470 0.000 0.000 0.276 83 S C 1.472 176.016 174.600 -0.093 0.000 1.326 83 S CA -0.259 57.883 58.200 -0.098 0.000 1.045 83 S CB 2.071 65.208 63.200 -0.105 0.000 0.918 83 S HN 0.074 nan 8.310 nan 0.000 0.505 84 A N 3.370 126.155 122.820 -0.059 0.000 1.978 84 A HA 0.103 4.423 4.320 0.000 0.000 0.220 84 A C 2.368 179.925 177.584 -0.044 0.000 1.170 84 A CA 1.726 53.736 52.037 -0.046 0.000 0.636 84 A CB -1.519 17.463 19.000 -0.029 0.000 0.810 84 A HN 1.373 nan 8.150 nan 0.000 0.448 85 A N -0.542 122.249 122.820 -0.049 0.000 1.902 85 A HA -0.023 4.297 4.320 0.000 0.000 0.217 85 A C 2.120 179.677 177.584 -0.045 0.000 1.181 85 A CA 1.706 53.720 52.037 -0.039 0.000 0.623 85 A CB -0.569 18.407 19.000 -0.039 0.000 0.818 85 A HN 0.679 nan 8.150 nan 0.000 0.443 86 L N -0.260 120.889 121.223 -0.124 0.000 2.056 86 L HA -0.017 4.323 4.340 0.000 0.000 0.207 86 L C 2.652 179.492 176.870 -0.051 0.000 1.078 86 L CA 2.137 56.888 54.840 -0.150 0.000 0.749 86 L CB -0.775 41.025 42.059 -0.432 0.000 0.901 86 L HN 0.330 nan 8.230 nan 0.000 0.433 87 A N -0.534 122.243 122.820 -0.071 0.000 1.933 87 A HA -0.100 4.220 4.320 0.000 0.000 0.218 87 A C 2.431 179.998 177.584 -0.028 0.000 1.175 87 A CA 1.753 53.758 52.037 -0.053 0.000 0.628 87 A CB -1.081 17.887 19.000 -0.053 0.000 0.814 87 A HN 0.572 nan 8.150 nan 0.000 0.444 88 A N -1.197 121.623 122.820 -0.000 0.000 1.898 88 A HA 0.009 4.329 4.320 0.000 0.000 0.216 88 A C 2.068 179.685 177.584 0.055 0.000 1.181 88 A CA 1.417 53.467 52.037 0.021 0.000 0.620 88 A CB -0.680 18.337 19.000 0.029 0.000 0.819 88 A HN 0.714 nan 8.150 nan 0.000 0.442 89 F N 0.963 120.871 119.950 -0.070 0.000 2.102 89 F HA -0.049 4.478 4.527 0.000 0.000 0.298 89 F C 2.480 178.241 175.800 -0.064 0.000 1.105 89 F CA 1.510 59.462 58.000 -0.080 0.000 1.239 89 F CB -0.245 38.644 39.000 -0.186 0.000 0.991 89 F HN 0.243 nan 8.300 nan 0.000 0.474 90 A N 0.043 122.698 122.820 -0.274 0.000 1.972 90 A HA -0.250 4.070 4.320 0.000 0.000 0.219 90 A C 2.078 179.515 177.584 -0.245 0.000 1.169 90 A CA 1.748 53.597 52.037 -0.314 0.000 0.635 90 A CB -1.092 17.830 19.000 -0.130 0.000 0.810 90 A HN 0.627 nan 8.150 nan 0.000 0.446 91 E N -0.648 119.459 120.200 -0.154 0.000 2.086 91 E HA -0.202 4.148 4.350 0.000 0.000 0.200 91 E C 1.882 178.412 176.600 -0.117 0.000 1.012 91 E CA 1.728 58.066 56.400 -0.105 0.000 0.812 91 E CB -0.413 29.256 29.700 -0.053 0.000 0.743 91 E HN 0.520 nan 8.360 nan 0.000 0.453 92 G N -1.049 107.680 108.800 -0.119 0.000 2.545 92 G HA2 -0.133 3.827 3.960 0.000 0.000 0.212 92 G HA3 -0.133 3.827 3.960 0.000 0.000 0.212 92 G C 1.290 175.956 174.900 -0.390 0.000 1.144 92 G CA 0.102 45.169 45.100 -0.055 0.000 0.813 92 G HN 0.343 nan 8.290 nan 0.000 0.531 93 F N 1.012 120.434 119.950 -0.879 0.000 2.128 93 F HA 0.152 4.679 4.527 0.000 0.000 0.295 93 F C 2.431 177.838 175.800 -0.655 0.000 1.100 93 F CA 0.760 58.058 58.000 -1.169 0.000 1.260 93 F CB 0.096 38.184 39.000 -1.521 0.000 1.009 93 F HN -0.033 nan 8.300 nan 0.000 0.476 94 L N 0.400 121.336 121.223 -0.478 0.000 2.046 94 L HA -0.160 4.180 4.340 0.000 0.000 0.208 94 L C -0.685 175.971 176.870 -0.356 0.000 1.077 94 L CA 1.185 55.782 54.840 -0.406 0.000 0.747 94 L CB -2.086 39.837 42.059 -0.228 0.000 0.896 94 L HN 0.127 nan 8.230 nan 0.000 0.432 95 P HA -0.145 nan 4.420 nan 0.000 0.222 95 P C 1.503 178.678 177.300 -0.210 0.000 1.147 95 P CA 1.412 64.391 63.100 -0.203 0.000 0.790 95 P CB -0.166 31.447 31.700 -0.146 0.000 0.780 96 T N -3.970 110.402 114.554 -0.303 0.000 3.118 96 T HA 0.055 4.405 4.350 0.000 0.000 0.260 96 T C 0.607 175.201 174.700 -0.177 0.000 1.139 96 T CA 0.253 62.236 62.100 -0.194 0.000 1.085 96 T CB -0.740 68.035 68.868 -0.155 0.000 0.934 96 T HN -0.029 nan 8.240 nan 0.000 0.518 97 L N 2.580 123.603 121.223 -0.333 0.000 2.276 97 L HA 0.387 4.727 4.340 0.000 0.000 0.286 97 L C 1.528 178.270 176.870 -0.213 0.000 1.061 97 L CA -0.619 54.002 54.840 -0.366 0.000 0.807 97 L CB 1.490 43.271 42.059 -0.462 0.000 1.177 97 L HN 0.241 nan 8.230 nan 0.000 0.429 98 S N 1.554 117.150 115.700 -0.173 0.000 2.478 98 S HA 0.067 4.537 4.470 0.000 0.000 0.222 98 S C 0.545 175.062 174.600 -0.139 0.000 1.008 98 S CA -0.013 58.111 58.200 -0.126 0.000 0.928 98 S CB 0.168 63.313 63.200 -0.093 0.000 0.781 98 S HN 0.726 nan 8.310 nan 0.000 0.518 99 Q N 0.287 119.987 119.800 -0.167 0.000 2.331 99 Q HA 0.624 4.964 4.340 0.000 0.000 0.272 99 Q C -1.198 174.822 176.000 0.033 0.000 1.062 99 Q CA -0.611 55.117 55.803 -0.126 0.000 0.806 99 Q CB 2.630 31.120 28.738 -0.413 0.000 1.312 99 Q HN 0.368 nan 8.270 nan 0.000 0.431 100 R N 2.451 123.042 120.500 0.152 0.000 2.533 100 R HA 0.658 4.998 4.340 0.000 0.000 0.288 100 R C -2.185 174.234 176.300 0.198 0.000 1.039 100 R CA -0.492 55.709 56.100 0.169 0.000 0.909 100 R CB 1.307 31.627 30.300 0.033 0.000 1.195 100 R HN 0.723 nan 8.270 nan 0.000 0.438 101 L N 4.958 126.248 121.223 0.112 0.000 2.410 101 L HA 0.666 5.006 4.340 0.000 0.000 0.270 101 L C -1.668 175.192 176.870 -0.016 0.000 0.983 101 L CA -0.871 53.958 54.840 -0.017 0.000 0.822 101 L CB 2.233 44.137 42.059 -0.259 0.000 1.285 101 L HN 0.494 nan 8.230 nan 0.000 0.409 102 V N 6.063 125.990 119.914 0.021 0.000 2.540 102 V HA 0.563 4.683 4.120 0.000 0.000 0.302 102 V C -0.532 175.592 176.094 0.049 0.000 1.035 102 V CA -0.501 61.816 62.300 0.028 0.000 0.873 102 V CB 1.967 33.848 31.823 0.098 0.000 0.992 102 V HN 0.662 nan 8.190 nan 0.000 0.428 103 I N 3.149 123.760 120.570 0.068 0.000 2.571 103 I HA 0.530 4.700 4.170 0.000 0.000 0.289 103 I C -1.538 174.728 176.117 0.248 0.000 1.115 103 I CA -0.301 61.087 61.300 0.147 0.000 1.045 103 I CB 2.043 40.108 38.000 0.109 0.000 1.238 103 I HN 0.589 nan 8.210 nan 0.000 0.424 104 D N 7.779 128.308 120.400 0.215 0.000 2.256 104 D HA 0.527 5.167 4.640 0.000 0.000 0.246 104 D C -1.506 174.885 176.300 0.151 0.000 1.042 104 D CA 0.242 54.298 54.000 0.093 0.000 0.841 104 D CB 1.824 42.644 40.800 0.033 0.000 1.223 104 D HN 0.466 nan 8.370 nan 0.000 0.470 105 Y N -1.701 118.547 120.300 -0.088 0.000 2.592 105 Y HA 0.493 5.043 4.550 0.000 0.000 0.334 105 Y C -0.874 174.898 175.900 -0.213 0.000 1.136 105 Y CA -1.541 56.486 58.100 -0.121 0.000 1.042 105 Y CB 0.522 38.961 38.460 -0.035 0.000 1.325 105 Y HN 0.106 nan 8.280 nan 0.000 0.457 106 F N 2.054 121.902 119.950 -0.170 0.000 2.496 106 F HA 0.253 4.780 4.527 0.000 0.000 0.344 106 F C 0.521 176.127 175.800 -0.323 0.000 1.155 106 F CA -0.255 57.505 58.000 -0.399 0.000 1.302 106 F CB 0.624 39.113 39.000 -0.851 0.000 1.159 106 F HN 0.386 nan 8.300 nan 0.000 0.595 107 L N 4.593 125.810 121.223 -0.010 0.000 2.389 107 L HA 0.179 4.519 4.340 0.000 0.000 0.265 107 L C -0.512 176.387 176.870 0.049 0.000 1.167 107 L CA -0.472 54.399 54.840 0.052 0.000 1.045 107 L CB -0.813 41.278 42.059 0.053 0.000 1.351 107 L HN 0.512 nan 8.230 nan 0.000 0.419 108 Y N 0.000 120.401 120.300 0.169 0.000 2.660 108 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 108 Y CA 0.000 58.156 58.100 0.093 0.000 1.940 108 Y CB 0.000 38.510 38.460 0.084 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758