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 2ywq_1_A DATA FIRST_RESID 2 DATA SEQUENCE NIYKLIGRNL EITDAIRDYV EKKLARLDRY QDGELXAKVV LSLAGXXXXX DATA SEQUENCE XKARAEIQVD LPGGLVRVEE EDADLYAAID RAVDRLETQV KRFR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.553 175.510 0.072 0.000 1.280 2 N CA 0.000 53.085 53.050 0.059 0.000 0.885 2 N CB 0.000 38.534 38.487 0.078 0.000 1.341 3 I N 4.509 125.087 120.570 0.013 0.000 2.389 3 I HA 0.059 4.229 4.170 -0.000 0.000 0.295 3 I C 0.865 176.960 176.117 -0.037 0.000 1.117 3 I CA -0.403 60.856 61.300 -0.069 0.000 1.317 3 I CB 0.124 38.080 38.000 -0.074 0.000 1.431 3 I HN 0.600 nan 8.210 nan 0.000 0.521 4 Y N 4.716 125.013 120.300 -0.004 0.000 2.523 4 Y HA 0.328 4.878 4.550 0.001 0.000 0.279 4 Y C 0.582 176.480 175.900 -0.003 0.000 1.139 4 Y CA -0.408 57.690 58.100 -0.003 0.000 1.296 4 Y CB -0.030 38.428 38.460 -0.004 0.000 1.045 4 Y HN 0.385 nan 8.280 nan 0.000 0.538 5 K N 0.880 121.072 120.400 -0.347 0.000 2.571 5 K HA 0.483 4.803 4.320 -0.000 0.000 0.252 5 K C -2.561 173.916 176.600 -0.206 0.000 0.956 5 K CA -0.876 55.293 56.287 -0.197 0.000 0.822 5 K CB 1.592 34.010 32.500 -0.138 0.000 1.286 5 K HN 0.162 nan 8.250 nan 0.000 0.439 6 L N 7.128 128.288 121.223 -0.105 0.000 2.457 6 L HA 0.583 4.923 4.340 -0.000 0.000 0.266 6 L C -1.340 175.497 176.870 -0.055 0.000 0.979 6 L CA -0.381 54.408 54.840 -0.085 0.000 0.857 6 L CB 1.207 43.227 42.059 -0.064 0.000 1.213 6 L HN 0.657 nan 8.230 nan 0.000 0.418 7 I N 0.725 121.263 120.570 -0.054 0.000 3.042 7 I HA 1.055 5.225 4.170 -0.000 0.000 0.310 7 I C -0.360 175.732 176.117 -0.043 0.000 1.117 7 I CA -0.873 60.403 61.300 -0.039 0.000 1.003 7 I CB 2.570 40.552 38.000 -0.029 0.000 1.228 7 I HN 0.658 nan 8.210 nan 0.000 0.443 8 G N 2.529 111.307 108.800 -0.038 0.000 2.719 8 G HA2 0.540 4.500 3.960 -0.000 0.000 0.298 8 G HA3 0.540 4.500 3.960 -0.000 0.000 0.298 8 G C -1.246 173.634 174.900 -0.034 0.000 1.433 8 G CA -0.917 44.157 45.100 -0.043 0.000 1.034 8 G HN 0.627 nan 8.290 nan 0.000 0.517 9 R N 2.309 122.789 120.500 -0.032 0.000 2.297 9 R HA 0.293 4.633 4.340 -0.000 0.000 0.308 9 R C -0.043 176.240 176.300 -0.027 0.000 1.029 9 R CA -0.724 55.361 56.100 -0.025 0.000 0.929 9 R CB 0.814 31.101 30.300 -0.022 0.000 1.046 9 R HN 0.642 nan 8.270 nan 0.000 0.461 10 N N 1.020 119.706 118.700 -0.023 0.000 2.725 10 N HA -0.211 4.529 4.740 -0.000 0.000 0.249 10 N C -0.896 174.597 175.510 -0.029 0.000 1.103 10 N CA 1.119 54.156 53.050 -0.023 0.000 0.707 10 N CB -0.598 37.876 38.487 -0.022 0.000 1.043 10 N HN 0.564 nan 8.380 nan 0.000 0.553 11 L N -0.376 120.828 121.223 -0.032 0.000 2.545 11 L HA 0.326 4.666 4.340 -0.000 0.000 0.258 11 L C -0.940 175.908 176.870 -0.036 0.000 0.942 11 L CA -0.566 54.249 54.840 -0.041 0.000 0.855 11 L CB 2.176 44.201 42.059 -0.057 0.000 1.374 11 L HN -0.006 nan 8.230 nan 0.000 0.411 12 E N 4.604 124.783 120.200 -0.035 0.000 2.133 12 E HA 0.287 4.637 4.350 -0.000 0.000 0.274 12 E C -0.858 175.723 176.600 -0.031 0.000 0.930 12 E CA -0.889 55.495 56.400 -0.027 0.000 0.770 12 E CB 1.230 30.919 29.700 -0.018 0.000 1.104 12 E HN 0.438 nan 8.360 nan 0.000 0.403 13 I N 5.423 125.975 120.570 -0.029 0.000 2.483 13 I HA -0.007 4.163 4.170 -0.000 0.000 0.291 13 I C 0.999 177.108 176.117 -0.012 0.000 1.112 13 I CA 0.388 61.672 61.300 -0.028 0.000 1.350 13 I CB -0.494 37.491 38.000 -0.025 0.000 1.419 13 I HN 0.527 nan 8.210 nan 0.000 0.523 14 T N 1.403 115.953 114.554 -0.007 0.000 2.923 14 T HA 0.333 4.683 4.350 -0.000 0.000 0.281 14 T C 0.856 175.571 174.700 0.024 0.000 0.995 14 T CA -0.700 61.406 62.100 0.009 0.000 0.985 14 T CB 1.666 70.543 68.868 0.015 0.000 1.114 14 T HN 0.399 nan 8.240 nan 0.000 0.548 15 D N 0.412 120.830 120.400 0.031 0.000 2.178 15 D HA 0.042 4.682 4.640 -0.000 0.000 0.202 15 D C 2.269 178.609 176.300 0.066 0.000 0.974 15 D CA 1.485 55.509 54.000 0.040 0.000 0.841 15 D CB -0.701 40.118 40.800 0.033 0.000 0.953 15 D HN 0.702 nan 8.370 nan 0.000 0.478 16 A N 0.529 123.396 122.820 0.079 0.000 1.898 16 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 16 A C 2.314 180.014 177.584 0.193 0.000 1.181 16 A CA 0.793 52.905 52.037 0.125 0.000 0.620 16 A CB -0.633 18.438 19.000 0.119 0.000 0.819 16 A HN 0.175 nan 8.150 nan 0.000 0.442 17 I N -1.184 119.468 120.570 0.136 0.000 2.202 17 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 17 I C 2.751 178.945 176.117 0.129 0.000 1.091 17 I CA 1.615 62.974 61.300 0.100 0.000 1.368 17 I CB -0.328 37.648 38.000 -0.039 0.000 1.058 17 I HN 0.370 nan 8.210 nan 0.000 0.410 18 R N 1.037 121.584 120.500 0.078 0.000 2.083 18 R HA -0.232 4.108 4.340 -0.000 0.000 0.237 18 R C 1.753 178.103 176.300 0.084 0.000 1.137 18 R CA 2.392 58.529 56.100 0.061 0.000 0.951 18 R CB -0.209 30.112 30.300 0.035 0.000 0.851 18 R HN 0.307 nan 8.270 nan 0.000 0.434 19 D N -0.980 119.481 120.400 0.102 0.000 2.178 19 D HA -0.162 4.478 4.640 -0.000 0.000 0.202 19 D C 1.397 177.767 176.300 0.118 0.000 0.974 19 D CA 0.975 55.029 54.000 0.090 0.000 0.841 19 D CB -0.165 40.686 40.800 0.084 0.000 0.953 19 D HN 0.289 nan 8.370 nan 0.000 0.478 20 Y N 0.986 121.333 120.300 0.078 0.000 2.133 20 Y HA -0.217 4.333 4.550 -0.000 0.000 0.287 20 Y C 2.185 178.129 175.900 0.073 0.000 1.134 20 Y CA 1.171 59.338 58.100 0.112 0.000 1.133 20 Y CB -0.380 38.243 38.460 0.272 0.000 0.987 20 Y HN -0.181 nan 8.280 nan 0.000 0.502 21 V N 0.411 120.451 119.914 0.210 0.000 2.392 21 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 21 V C 2.220 178.312 176.094 -0.003 0.000 1.059 21 V CA 2.302 64.654 62.300 0.088 0.000 1.051 21 V CB -0.658 31.206 31.823 0.069 0.000 0.658 21 V HN 0.422 nan 8.190 nan 0.000 0.455 22 E N -0.269 119.932 120.200 0.003 0.000 2.077 22 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 22 E C 2.289 178.861 176.600 -0.047 0.000 0.989 22 E CA 0.908 57.298 56.400 -0.018 0.000 0.800 22 E CB 0.042 29.741 29.700 -0.002 0.000 0.746 22 E HN 0.416 nan 8.360 nan 0.000 0.452 23 K N 0.589 120.941 120.400 -0.080 0.000 2.155 23 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 23 K C 1.917 178.434 176.600 -0.138 0.000 1.052 23 K CA 0.711 56.931 56.287 -0.113 0.000 0.948 23 K CB -0.028 32.383 32.500 -0.149 0.000 0.728 23 K HN -0.012 nan 8.250 nan 0.000 0.448 24 K N 1.055 121.348 120.400 -0.179 0.000 2.007 24 K HA 0.028 4.348 4.320 -0.000 0.000 0.206 24 K C 2.324 178.882 176.600 -0.069 0.000 1.047 24 K CA 0.831 57.029 56.287 -0.148 0.000 0.937 24 K CB -0.487 31.918 32.500 -0.159 0.000 0.718 24 K HN 0.120 nan 8.250 nan 0.000 0.438 25 L N 0.773 121.966 121.223 -0.050 0.000 2.093 25 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 25 L C 2.528 179.382 176.870 -0.027 0.000 1.085 25 L CA 0.970 55.794 54.840 -0.028 0.000 0.755 25 L CB -0.672 41.372 42.059 -0.026 0.000 0.904 25 L HN 0.105 nan 8.230 nan 0.000 0.435 26 A N 0.754 123.550 122.820 -0.039 0.000 1.958 26 A HA -0.263 4.057 4.320 -0.000 0.000 0.221 26 A C 2.294 179.848 177.584 -0.050 0.000 1.178 26 A CA 1.818 53.831 52.037 -0.041 0.000 0.642 26 A CB -0.581 18.391 19.000 -0.046 0.000 0.816 26 A HN 0.430 nan 8.150 nan 0.000 0.453 27 R N -0.382 120.087 120.500 -0.051 0.000 2.249 27 R HA -0.022 4.318 4.340 -0.000 0.000 0.230 27 R C 1.484 177.740 176.300 -0.073 0.000 1.121 27 R CA 1.142 57.204 56.100 -0.064 0.000 0.997 27 R CB -0.523 29.755 30.300 -0.038 0.000 0.867 27 R HN 0.531 nan 8.270 nan 0.000 0.465 28 L N 0.595 121.812 121.223 -0.010 0.000 2.478 28 L HA -0.038 4.302 4.340 -0.000 0.000 0.223 28 L C 1.030 177.911 176.870 0.017 0.000 1.140 28 L CA 0.507 55.387 54.840 0.067 0.000 0.842 28 L CB -0.169 41.940 42.059 0.084 0.000 0.953 28 L HN 0.066 nan 8.230 nan 0.000 0.452 29 D N 1.156 121.525 120.400 -0.052 0.000 2.363 29 D HA -0.062 4.578 4.640 -0.000 0.000 0.226 29 D C 1.410 177.645 176.300 -0.108 0.000 1.020 29 D CA 0.443 54.413 54.000 -0.050 0.000 0.892 29 D CB 0.197 40.972 40.800 -0.042 0.000 0.900 29 D HN 0.482 nan 8.370 nan 0.000 0.531 30 R N -0.373 119.966 120.500 -0.269 0.000 2.702 30 R HA 0.119 4.459 4.340 -0.000 0.000 0.314 30 R C -0.211 175.792 176.300 -0.495 0.000 1.152 30 R CA -0.243 55.635 56.100 -0.371 0.000 1.097 30 R CB -0.272 29.765 30.300 -0.439 0.000 1.343 30 R HN 0.017 nan 8.270 nan 0.000 0.575 31 Y N 0.929 121.237 120.300 0.014 0.000 2.717 31 Y HA 0.230 4.780 4.550 -0.000 0.000 0.250 31 Y C -0.095 175.827 175.900 0.036 0.000 1.149 31 Y CA -0.678 57.437 58.100 0.026 0.000 1.211 31 Y CB 0.726 39.204 38.460 0.031 0.000 1.289 31 Y HN 0.257 nan 8.280 nan 0.000 0.552 32 Q N -1.727 118.151 119.800 0.131 0.000 2.903 32 Q HA 0.136 4.476 4.340 -0.000 0.000 0.277 32 Q C -1.330 174.701 176.000 0.050 0.000 0.933 32 Q CA -0.312 55.548 55.803 0.095 0.000 0.822 32 Q CB 0.667 29.474 28.738 0.115 0.000 1.693 32 Q HN 0.095 nan 8.270 nan 0.000 0.447 33 D N 0.558 120.982 120.400 0.041 0.000 2.360 33 D HA 0.137 4.777 4.640 -0.000 0.000 0.210 33 D C 0.743 177.058 176.300 0.025 0.000 1.047 33 D CA 0.887 54.901 54.000 0.024 0.000 0.854 33 D CB 0.602 41.414 40.800 0.019 0.000 0.936 33 D HN 0.635 nan 8.370 nan 0.000 0.514 34 G N 0.786 109.608 108.800 0.035 0.000 2.636 34 G HA2 0.067 4.027 3.960 -0.000 0.000 0.246 34 G HA3 0.067 4.027 3.960 -0.000 0.000 0.246 34 G C 0.341 175.256 174.900 0.026 0.000 1.216 34 G CA -0.331 44.788 45.100 0.032 0.000 0.854 34 G HN -0.116 nan 8.290 nan 0.000 0.572 35 E N -0.397 119.816 120.200 0.021 0.000 2.331 35 E HA 0.347 4.697 4.350 -0.000 0.000 0.272 35 E C 0.230 176.842 176.600 0.021 0.000 1.036 35 E CA -0.032 56.379 56.400 0.019 0.000 0.864 35 E CB 1.701 31.411 29.700 0.017 0.000 1.035 35 E HN 0.245 nan 8.360 nan 0.000 0.408 39 K N 1.503 121.651 120.400 -0.420 0.000 2.376 39 K HA 0.724 5.044 4.320 -0.000 0.000 0.257 39 K C -1.666 174.797 176.600 -0.228 0.000 0.939 39 K CA -0.468 55.518 56.287 -0.501 0.000 0.809 39 K CB 1.813 34.099 32.500 -0.355 0.000 1.121 39 K HN 0.608 nan 8.250 nan 0.000 0.425 40 V N 4.194 123.992 119.914 -0.193 0.000 2.531 40 V HA 0.398 4.517 4.120 -0.000 0.000 0.301 40 V C -0.825 175.218 176.094 -0.086 0.000 1.034 40 V CA -0.933 61.300 62.300 -0.111 0.000 0.865 40 V CB 1.802 33.570 31.823 -0.091 0.000 0.995 40 V HN 0.543 nan 8.190 nan 0.000 0.424 41 V N 6.322 126.198 119.914 -0.062 0.000 2.407 41 V HA 0.491 4.611 4.120 -0.000 0.000 0.291 41 V C -0.325 175.741 176.094 -0.047 0.000 1.018 41 V CA -0.404 61.866 62.300 -0.050 0.000 0.842 41 V CB 1.572 33.373 31.823 -0.037 0.000 0.996 41 V HN 0.646 nan 8.190 nan 0.000 0.426 42 L N 4.762 125.954 121.223 -0.053 0.000 2.307 42 L HA 0.822 5.162 4.340 -0.000 0.000 0.284 42 L C 0.075 176.912 176.870 -0.055 0.000 1.023 42 L CA -0.177 54.626 54.840 -0.062 0.000 0.810 42 L CB 1.998 44.006 42.059 -0.084 0.000 1.231 42 L HN 0.782 nan 8.230 nan 0.000 0.423 43 S N 3.276 118.945 115.700 -0.051 0.000 2.546 43 S HA 0.530 5.000 4.470 -0.000 0.000 0.272 43 S C -1.027 173.548 174.600 -0.042 0.000 1.140 43 S CA -0.933 57.242 58.200 -0.042 0.000 0.920 43 S CB 1.727 64.909 63.200 -0.031 0.000 1.083 43 S HN 0.318 nan 8.310 nan 0.000 0.476 44 L N 2.914 124.113 121.223 -0.040 0.000 2.312 44 L HA 0.451 4.791 4.340 -0.000 0.000 0.287 44 L C 0.789 177.644 176.870 -0.025 0.000 1.091 44 L CA -0.030 54.789 54.840 -0.035 0.000 0.846 44 L CB 0.082 42.120 42.059 -0.035 0.000 1.219 44 L HN 1.032 nan 8.230 nan 0.000 0.439 45 A N 3.736 126.543 122.820 -0.022 0.000 3.056 45 A HA 0.570 4.890 4.320 -0.000 0.000 0.274 45 A C 0.924 178.500 177.584 -0.013 0.000 1.661 45 A CA -0.144 51.884 52.037 -0.016 0.000 1.363 45 A CB -0.482 18.509 19.000 -0.014 0.000 1.139 45 A HN 0.741 nan 8.150 nan 0.000 0.598 54 A N 3.025 125.832 122.820 -0.021 0.000 2.413 54 A HA 0.924 5.244 4.320 -0.000 0.000 0.307 54 A C -1.366 176.202 177.584 -0.028 0.000 1.087 54 A CA -0.708 51.309 52.037 -0.033 0.000 0.750 54 A CB 1.671 20.641 19.000 -0.050 0.000 1.296 54 A HN 0.616 nan 8.150 nan 0.000 0.423 55 R N 0.588 121.068 120.500 -0.033 0.000 2.686 55 R HA 0.705 5.045 4.340 -0.000 0.000 0.283 55 R C -1.189 175.092 176.300 -0.033 0.000 0.978 55 R CA -0.355 55.729 56.100 -0.026 0.000 0.897 55 R CB 1.995 32.283 30.300 -0.020 0.000 1.192 55 R HN 1.080 nan 8.270 nan 0.000 0.457 56 A N 3.797 126.602 122.820 -0.024 0.000 2.332 56 A HA 0.387 4.707 4.320 -0.000 0.000 0.300 56 A C -1.144 176.428 177.584 -0.019 0.000 1.153 56 A CA -0.667 51.355 52.037 -0.025 0.000 0.764 56 A CB 1.084 20.075 19.000 -0.016 0.000 1.174 56 A HN 0.801 nan 8.150 nan 0.000 0.467 57 E N 2.373 122.557 120.200 -0.025 0.000 2.129 57 E HA 0.529 4.879 4.350 -0.000 0.000 0.268 57 E C -1.130 175.451 176.600 -0.032 0.000 0.900 57 E CA -0.152 56.235 56.400 -0.023 0.000 0.755 57 E CB 1.755 31.443 29.700 -0.021 0.000 1.117 57 E HN 0.641 nan 8.360 nan 0.000 0.410 58 I N 2.492 123.045 120.570 -0.029 0.000 2.509 58 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 58 I C -0.473 175.622 176.117 -0.036 0.000 1.020 58 I CA -0.738 60.538 61.300 -0.040 0.000 1.088 58 I CB 2.000 39.980 38.000 -0.033 0.000 1.267 58 I HN 0.405 nan 8.210 nan 0.000 0.430 59 Q N 5.751 125.523 119.800 -0.046 0.000 2.292 59 Q HA 0.581 4.921 4.340 -0.000 0.000 0.270 59 Q C -2.053 173.933 176.000 -0.023 0.000 1.024 59 Q CA -0.599 55.189 55.803 -0.026 0.000 0.768 59 Q CB 2.410 31.148 28.738 -0.001 0.000 1.250 59 Q HN 0.535 nan 8.270 nan 0.000 0.447 60 V N 3.627 123.520 119.914 -0.036 0.000 2.417 60 V HA 0.306 4.426 4.120 -0.000 0.000 0.291 60 V C -0.814 175.250 176.094 -0.050 0.000 1.024 60 V CA -0.728 61.550 62.300 -0.037 0.000 0.861 60 V CB 1.772 33.552 31.823 -0.072 0.000 0.985 60 V HN 0.838 nan 8.190 nan 0.000 0.436 61 D N 4.370 124.775 120.400 0.008 0.000 2.295 61 D HA 0.601 5.241 4.640 -0.000 0.000 0.248 61 D C -0.358 175.917 176.300 -0.041 0.000 1.154 61 D CA 0.032 54.028 54.000 -0.006 0.000 0.857 61 D CB 1.256 42.079 40.800 0.039 0.000 1.117 61 D HN 0.295 nan 8.370 nan 0.000 0.468 62 L N 3.376 124.547 121.223 -0.087 0.000 2.267 62 L HA 0.597 4.937 4.340 -0.000 0.000 0.264 62 L C -2.242 174.644 176.870 0.027 0.000 1.021 62 L CA -2.060 52.736 54.840 -0.072 0.000 0.861 62 L CB 0.455 42.374 42.059 -0.233 0.000 1.443 62 L HN 0.212 nan 8.230 nan 0.000 0.475 63 P HA 0.227 nan 4.420 nan 0.000 0.276 63 P C 0.151 177.548 177.300 0.162 0.000 1.253 63 P CA 0.078 63.238 63.100 0.100 0.000 0.766 63 P CB 0.648 32.404 31.700 0.094 0.000 0.845 64 G N 2.430 111.303 108.800 0.122 0.000 2.366 64 G HA2 0.063 4.023 3.960 -0.000 0.000 0.299 64 G HA3 0.063 4.023 3.960 -0.000 0.000 0.299 64 G C 0.380 175.425 174.900 0.242 0.000 1.020 64 G CA 0.049 45.229 45.100 0.133 0.000 1.026 64 G HN 0.956 nan 8.290 nan 0.000 0.512 65 G N -1.520 107.431 108.800 0.252 0.000 2.349 65 G HA2 0.724 4.684 3.960 -0.000 0.000 0.294 65 G HA3 0.724 4.684 3.960 -0.000 0.000 0.294 65 G C -1.433 173.521 174.900 0.090 0.000 1.380 65 G CA -0.159 45.169 45.100 0.380 0.000 0.811 65 G HN 1.449 nan 8.290 nan 0.000 0.519 66 L N -0.474 120.764 121.223 0.025 0.000 2.643 66 L HA 0.775 5.115 4.340 -0.000 0.000 0.256 66 L C -1.786 175.031 176.870 -0.089 0.000 0.931 66 L CA -0.950 53.846 54.840 -0.074 0.000 0.895 66 L CB 1.901 43.968 42.059 0.013 0.000 1.430 66 L HN 1.158 nan 8.230 nan 0.000 0.419 67 V N 4.752 124.585 119.914 -0.135 0.000 2.777 67 V HA 0.663 4.783 4.120 -0.000 0.000 0.306 67 V C -1.531 174.533 176.094 -0.050 0.000 1.112 67 V CA -0.369 61.883 62.300 -0.080 0.000 0.917 67 V CB 2.191 33.933 31.823 -0.135 0.000 1.018 67 V HN 0.950 nan 8.190 nan 0.000 0.426 68 R N 5.186 125.676 120.500 -0.016 0.000 2.534 68 R HA 0.861 5.200 4.340 -0.000 0.000 0.301 68 R C -1.528 174.768 176.300 -0.006 0.000 0.961 68 R CA -0.355 55.738 56.100 -0.011 0.000 0.871 68 R CB 2.137 32.437 30.300 -0.001 0.000 1.170 68 R HN 0.944 nan 8.270 nan 0.000 0.446 69 V N -0.009 119.900 119.914 -0.010 0.000 2.769 69 V HA 0.668 4.788 4.120 -0.000 0.000 0.312 69 V C -0.986 175.105 176.094 -0.005 0.000 1.061 69 V CA -0.818 61.480 62.300 -0.004 0.000 0.931 69 V CB 2.019 33.840 31.823 -0.004 0.000 1.010 69 V HN 0.900 nan 8.190 nan 0.000 0.433 70 E N 2.307 122.506 120.200 -0.001 0.000 2.260 70 E HA 0.633 4.983 4.350 -0.000 0.000 0.266 70 E C -1.417 175.183 176.600 -0.000 0.000 0.887 70 E CA -0.715 55.683 56.400 -0.003 0.000 0.777 70 E CB 2.428 32.126 29.700 -0.003 0.000 1.205 70 E HN 0.764 nan 8.360 nan 0.000 0.414 71 E N 1.816 122.016 120.200 -0.000 0.000 2.369 71 E HA 0.470 4.820 4.350 -0.000 0.000 0.270 71 E C -0.733 175.867 176.600 -0.000 0.000 0.909 71 E CA -0.664 55.737 56.400 0.003 0.000 0.775 71 E CB 2.359 32.065 29.700 0.009 0.000 1.270 71 E HN 0.426 nan 8.360 nan 0.000 0.445 72 E N 0.459 120.660 120.200 0.001 0.000 2.369 72 E HA 0.550 4.900 4.350 -0.000 0.000 0.270 72 E C -0.960 175.642 176.600 0.003 0.000 0.909 72 E CA -0.690 55.709 56.400 -0.002 0.000 0.775 72 E CB 2.532 32.230 29.700 -0.003 0.000 1.270 72 E HN 0.289 nan 8.360 nan 0.000 0.445 73 D N -0.965 119.436 120.400 0.000 0.000 2.713 73 D HA 0.249 4.889 4.640 -0.000 0.000 0.306 73 D C -0.230 176.071 176.300 0.002 0.000 1.299 73 D CA -0.268 53.736 54.000 0.006 0.000 0.823 73 D CB 1.660 42.469 40.800 0.016 0.000 1.353 73 D HN 0.427 nan 8.370 nan 0.000 0.447 74 A N 0.087 122.911 122.820 0.007 0.000 2.067 74 A HA 0.060 4.380 4.320 -0.000 0.000 0.219 74 A C 0.392 177.978 177.584 0.002 0.000 1.158 74 A CA 2.071 54.111 52.037 0.005 0.000 0.661 74 A CB -0.426 18.579 19.000 0.009 0.000 0.801 74 A HN 0.547 nan 8.150 nan 0.000 0.452 75 D N -4.406 115.997 120.400 0.005 0.000 2.602 75 D HA 0.360 5.000 4.640 -0.000 0.000 0.236 75 D C 0.358 176.640 176.300 -0.031 0.000 1.209 75 D CA -0.753 53.245 54.000 -0.003 0.000 0.831 75 D CB 0.465 41.283 40.800 0.030 0.000 1.478 75 D HN -0.137 nan 8.370 nan 0.000 0.438 76 L N 0.952 122.116 121.223 -0.098 0.000 1.997 76 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 76 L C 1.564 178.290 176.870 -0.239 0.000 1.074 76 L CA 1.915 56.629 54.840 -0.210 0.000 0.763 76 L CB -0.912 40.930 42.059 -0.362 0.000 0.890 76 L HN 0.660 nan 8.230 nan 0.000 0.434 77 Y N -0.664 119.552 120.300 -0.140 0.000 2.274 77 Y HA -0.141 4.409 4.550 0.000 0.000 0.290 77 Y C 2.444 178.326 175.900 -0.029 0.000 1.145 77 Y CA 1.200 59.181 58.100 -0.197 0.000 1.203 77 Y CB -0.942 37.303 38.460 -0.359 0.000 0.984 77 Y HN 0.327 nan 8.280 nan 0.000 0.533 78 A N -0.192 122.697 122.820 0.114 0.000 1.897 78 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 78 A C 2.447 180.072 177.584 0.070 0.000 1.181 78 A CA 1.417 53.509 52.037 0.093 0.000 0.620 78 A CB -1.131 17.904 19.000 0.059 0.000 0.821 78 A HN 0.360 nan 8.150 nan 0.000 0.443 79 A N 0.261 123.101 122.820 0.034 0.000 1.877 79 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 79 A C 2.121 179.727 177.584 0.038 0.000 1.186 79 A CA 1.569 53.617 52.037 0.019 0.000 0.620 79 A CB -0.675 18.318 19.000 -0.012 0.000 0.822 79 A HN 0.487 nan 8.150 nan 0.000 0.443 80 I N -0.047 120.554 120.570 0.053 0.000 2.163 80 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 80 I C 1.952 178.146 176.117 0.128 0.000 1.085 80 I CA 1.714 63.072 61.300 0.097 0.000 1.347 80 I CB -0.611 37.493 38.000 0.173 0.000 1.044 80 I HN 0.273 nan 8.210 nan 0.000 0.408 81 D N 0.391 120.896 120.400 0.176 0.000 2.149 81 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 81 D C 2.219 178.567 176.300 0.080 0.000 0.990 81 D CA 1.193 55.279 54.000 0.143 0.000 0.839 81 D CB -0.267 40.630 40.800 0.161 0.000 0.948 81 D HN 0.245 nan 8.370 nan 0.000 0.460 82 R N 0.389 120.929 120.500 0.067 0.000 2.066 82 R HA -0.056 4.284 4.340 -0.000 0.000 0.232 82 R C 2.208 178.527 176.300 0.032 0.000 1.131 82 R CA 1.426 57.551 56.100 0.042 0.000 0.955 82 R CB -0.200 30.121 30.300 0.034 0.000 0.851 82 R HN 0.111 nan 8.270 nan 0.000 0.432 83 A N 0.015 122.853 122.820 0.030 0.000 1.883 83 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 83 A C 2.223 179.817 177.584 0.017 0.000 1.186 83 A CA 1.772 53.819 52.037 0.018 0.000 0.624 83 A CB -0.613 18.394 19.000 0.012 0.000 0.822 83 A HN 0.229 nan 8.150 nan 0.000 0.444 84 V N 0.411 120.341 119.914 0.027 0.000 2.515 84 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 84 V C 2.036 178.145 176.094 0.026 0.000 1.058 84 V CA 2.180 64.493 62.300 0.023 0.000 1.064 84 V CB -0.834 31.003 31.823 0.023 0.000 0.675 84 V HN 0.464 nan 8.190 nan 0.000 0.461 85 D N -0.224 120.193 120.400 0.029 0.000 2.117 85 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 85 D C 2.453 178.763 176.300 0.017 0.000 0.982 85 D CA 0.837 54.853 54.000 0.027 0.000 0.828 85 D CB -0.237 40.580 40.800 0.028 0.000 0.967 85 D HN 0.155 nan 8.370 nan 0.000 0.464 86 R N 0.057 120.564 120.500 0.013 0.000 2.092 86 R HA -0.059 4.281 4.340 -0.000 0.000 0.231 86 R C 2.127 178.427 176.300 -0.001 0.000 1.119 86 R CA 0.334 56.438 56.100 0.006 0.000 0.970 86 R CB -0.618 29.686 30.300 0.007 0.000 0.864 86 R HN 0.205 nan 8.270 nan 0.000 0.440 87 L N 1.319 122.542 121.223 -0.000 0.000 2.027 87 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 87 L C 2.286 179.150 176.870 -0.010 0.000 1.074 87 L CA 1.767 56.601 54.840 -0.010 0.000 0.745 87 L CB -0.590 41.464 42.059 -0.008 0.000 0.898 87 L HN 0.181 nan 8.230 nan 0.000 0.433 88 E N -1.731 118.476 120.200 0.013 0.000 2.160 88 E HA -0.225 4.125 4.350 -0.000 0.000 0.195 88 E C 1.843 178.397 176.600 -0.077 0.000 0.991 88 E CA 1.592 58.010 56.400 0.029 0.000 0.810 88 E CB 0.062 29.814 29.700 0.087 0.000 0.742 88 E HN 0.456 nan 8.360 nan 0.000 0.466 89 T N 0.401 114.924 114.554 -0.052 0.000 2.857 89 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 89 T C 1.676 176.336 174.700 -0.066 0.000 1.048 89 T CA 0.816 62.875 62.100 -0.068 0.000 1.139 89 T CB 0.029 68.880 68.868 -0.028 0.000 0.874 89 T HN 0.133 nan 8.240 nan 0.000 0.455 90 Q N 0.675 120.456 119.800 -0.032 0.000 2.020 90 Q HA 0.020 4.360 4.340 -0.000 0.000 0.198 90 Q C 2.654 178.671 176.000 0.029 0.000 0.974 90 Q CA 0.941 56.753 55.803 0.015 0.000 0.829 90 Q CB -1.065 27.685 28.738 0.020 0.000 0.894 90 Q HN 0.371 nan 8.270 nan 0.000 0.433 91 V N 2.877 122.762 119.914 -0.049 0.000 2.332 91 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 91 V C 2.469 178.512 176.094 -0.084 0.000 1.055 91 V CA 2.396 64.660 62.300 -0.061 0.000 1.038 91 V CB -0.810 30.987 31.823 -0.042 0.000 0.651 91 V HN 0.509 nan 8.190 nan 0.000 0.450 92 K N -0.041 120.137 120.400 -0.371 0.000 2.057 92 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 92 K C 2.111 178.597 176.600 -0.189 0.000 1.050 92 K CA 1.216 57.141 56.287 -0.604 0.000 0.935 92 K CB -0.348 31.517 32.500 -1.059 0.000 0.715 92 K HN 0.208 nan 8.250 nan 0.000 0.439 93 R N -0.063 120.380 120.500 -0.096 0.000 2.316 93 R HA 0.015 4.355 4.340 -0.000 0.000 0.202 93 R C 1.680 178.004 176.300 0.040 0.000 1.029 93 R CA 0.470 56.556 56.100 -0.023 0.000 1.018 93 R CB -0.615 29.674 30.300 -0.017 0.000 0.888 93 R HN 0.279 nan 8.270 nan 0.000 0.471 94 F N 0.559 120.469 119.950 -0.067 0.000 2.407 94 F HA -0.037 4.489 4.527 -0.001 0.000 0.299 94 F C 1.425 177.215 175.800 -0.016 0.000 1.097 94 F CA 0.913 58.895 58.000 -0.031 0.000 1.422 94 F CB 0.210 39.199 39.000 -0.018 0.000 1.067 94 F HN -0.163 nan 8.300 nan 0.000 0.539 95 R N 0.000 120.563 120.500 0.106 0.000 2.786 95 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 95 R CA 0.000 56.137 56.100 0.062 0.000 0.921 95 R CB 0.000 30.369 30.300 0.115 0.000 0.687 95 R HN 0.000 nan 8.270 nan 0.000 0.535