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 3i1p_1_V DATA FIRST_RESID 1 DATA SEQUENCE MFTINAEVRK EQGKGASRRL RAANKFPAII YGGKEAPLAI ELDHDKVMNM DATA SEQUENCE QAKAEFYSEV LTIVVDGKEI KVKAQDVQRH PYKPKLQHID FVRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.232 176.300 -0.113 0.000 1.140 1 M CA 0.000 55.175 55.300 -0.209 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 F N 0.254 120.135 119.950 -0.115 0.000 2.781 2 F HA -0.129 4.398 4.527 -0.000 0.000 0.350 2 F C 0.259 175.948 175.800 -0.184 0.000 1.048 2 F CA 1.329 59.220 58.000 -0.182 0.000 1.134 2 F CB -1.987 36.856 39.000 -0.262 0.000 1.440 2 F HN 0.643 nan 8.300 nan 0.000 0.799 3 T N -0.251 114.314 114.554 0.019 0.000 2.855 3 T HA 0.922 5.272 4.350 -0.000 0.000 0.281 3 T C -0.063 174.620 174.700 -0.029 0.000 1.007 3 T CA -0.760 61.320 62.100 -0.032 0.000 1.009 3 T CB 2.696 71.540 68.868 -0.040 0.000 0.983 3 T HN 0.291 nan 8.240 nan 0.000 0.455 4 I N 1.718 122.251 120.570 -0.062 0.000 2.865 4 I HA 0.464 4.634 4.170 -0.000 0.000 0.302 4 I C -0.545 175.544 176.117 -0.047 0.000 1.140 4 I CA -1.286 59.991 61.300 -0.038 0.000 1.021 4 I CB 2.435 40.415 38.000 -0.034 0.000 1.233 4 I HN 0.635 nan 8.210 nan 0.000 0.427 5 N N 2.674 121.365 118.700 -0.015 0.000 2.498 5 N HA 0.709 5.449 4.740 -0.000 0.000 0.287 5 N C -1.162 174.340 175.510 -0.012 0.000 1.097 5 N CA -0.156 52.885 53.050 -0.015 0.000 0.973 5 N CB 1.487 39.975 38.487 0.001 0.000 1.153 5 N HN 0.804 nan 8.380 nan 0.000 0.472 6 A N 2.364 125.168 122.820 -0.027 0.000 2.408 6 A HA 0.475 4.795 4.320 -0.000 0.000 0.295 6 A C -0.719 176.854 177.584 -0.018 0.000 1.040 6 A CA -0.814 51.209 52.037 -0.024 0.000 0.707 6 A CB 0.987 19.956 19.000 -0.053 0.000 1.235 6 A HN 0.676 nan 8.150 nan 0.000 0.418 7 E N 0.453 120.648 120.200 -0.008 0.000 2.504 7 E HA 0.507 4.857 4.350 -0.000 0.000 0.253 7 E C 0.131 176.728 176.600 -0.005 0.000 1.151 7 E CA -0.581 55.816 56.400 -0.005 0.000 0.972 7 E CB 1.093 30.795 29.700 0.003 0.000 1.247 7 E HN 0.773 nan 8.360 nan 0.000 0.519 8 V N -0.928 118.985 119.914 -0.002 0.000 2.509 8 V HA 0.488 4.608 4.120 -0.000 0.000 0.284 8 V C 0.115 176.211 176.094 0.003 0.000 1.047 8 V CA -0.888 61.413 62.300 0.001 0.000 0.952 8 V CB 0.583 32.407 31.823 0.002 0.000 0.988 8 V HN 0.607 nan 8.190 nan 0.000 0.469 9 R N 3.518 124.020 120.500 0.004 0.000 2.338 9 R HA 0.520 4.860 4.340 -0.000 0.000 0.317 9 R C 0.213 176.517 176.300 0.006 0.000 0.968 9 R CA -0.737 55.365 56.100 0.005 0.000 0.849 9 R CB 1.348 31.649 30.300 0.003 0.000 1.128 9 R HN 0.898 nan 8.270 nan 0.000 0.448 10 K N 2.203 122.606 120.400 0.006 0.000 2.469 10 K HA 0.147 4.467 4.320 -0.000 0.000 0.201 10 K C -0.647 175.956 176.600 0.005 0.000 1.028 10 K CA -0.021 56.269 56.287 0.006 0.000 1.170 10 K CB 0.394 32.898 32.500 0.006 0.000 0.874 10 K HN 0.725 nan 8.250 nan 0.000 0.507 11 E N 0.312 120.515 120.200 0.005 0.000 2.433 11 E HA 0.234 4.584 4.350 -0.000 0.000 0.264 11 E C -1.114 175.487 176.600 0.001 0.000 0.960 11 E CA -1.079 55.323 56.400 0.003 0.000 0.866 11 E CB 1.354 31.057 29.700 0.004 0.000 1.615 11 E HN 0.230 nan 8.360 nan 0.000 0.442 12 Q N -1.164 118.634 119.800 -0.003 0.000 2.919 12 Q HA 0.529 4.869 4.340 -0.000 0.000 0.323 12 Q C -0.363 175.629 176.000 -0.014 0.000 0.829 12 Q CA -0.401 55.396 55.803 -0.009 0.000 0.803 12 Q CB 0.251 28.983 28.738 -0.009 0.000 1.423 12 Q HN 0.863 nan 8.270 nan 0.000 0.478 13 G N 0.276 109.062 108.800 -0.024 0.000 2.819 13 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.682 13 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.682 13 G C 0.270 175.156 174.900 -0.023 0.000 1.481 13 G CA 0.241 45.325 45.100 -0.026 0.000 0.904 13 G HN 0.982 nan 8.290 nan 0.000 0.563 14 K N 0.412 120.799 120.400 -0.023 0.000 2.013 14 K HA -0.225 4.095 4.320 -0.000 0.000 0.225 14 K C 2.795 179.393 176.600 -0.002 0.000 1.056 14 K CA 3.200 59.478 56.287 -0.014 0.000 0.971 14 K CB -1.075 31.419 32.500 -0.010 0.000 0.731 14 K HN 1.336 nan 8.250 nan 0.000 0.450 15 G N 0.177 108.977 108.800 0.000 0.000 2.802 15 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.222 15 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.222 15 G C 1.606 176.513 174.900 0.011 0.000 1.248 15 G CA 2.219 47.323 45.100 0.007 0.000 0.787 15 G HN 0.618 nan 8.290 nan 0.000 0.643 16 A N -0.313 122.512 122.820 0.008 0.000 1.865 16 A HA -0.040 4.280 4.320 -0.000 0.000 0.217 16 A C 2.689 180.283 177.584 0.017 0.000 1.191 16 A CA 2.645 54.689 52.037 0.012 0.000 0.623 16 A CB -1.097 17.908 19.000 0.008 0.000 0.826 16 A HN 0.520 nan 8.150 nan 0.000 0.444 17 S N -0.837 114.868 115.700 0.010 0.000 2.420 17 S HA -0.184 4.286 4.470 -0.000 0.000 0.237 17 S C 2.040 176.661 174.600 0.035 0.000 1.023 17 S CA 1.625 59.832 58.200 0.012 0.000 0.991 17 S CB -0.324 62.870 63.200 -0.010 0.000 0.792 17 S HN 0.610 nan 8.310 nan 0.000 0.488 18 R N 0.006 120.529 120.500 0.037 0.000 2.240 18 R HA 0.186 4.526 4.340 -0.000 0.000 0.203 18 R C 2.000 178.339 176.300 0.065 0.000 1.011 18 R CA 0.532 56.667 56.100 0.058 0.000 1.007 18 R CB -0.031 30.298 30.300 0.049 0.000 0.911 18 R HN 0.312 nan 8.270 nan 0.000 0.468 19 R N 0.374 120.905 120.500 0.051 0.000 2.313 19 R HA 0.089 4.429 4.340 -0.000 0.000 0.199 19 R C 1.355 177.691 176.300 0.061 0.000 0.958 19 R CA 0.343 56.473 56.100 0.050 0.000 1.047 19 R CB 0.083 30.404 30.300 0.036 0.000 0.955 19 R HN 0.205 nan 8.270 nan 0.000 0.481 20 L N -0.268 120.997 121.223 0.071 0.000 2.194 20 L HA 0.064 4.404 4.340 -0.000 0.000 0.197 20 L C 2.246 179.200 176.870 0.139 0.000 1.106 20 L CA 0.605 55.497 54.840 0.087 0.000 0.785 20 L CB -0.512 41.587 42.059 0.067 0.000 0.960 20 L HN 0.003 nan 8.230 nan 0.000 0.465 21 R N 1.014 121.619 120.500 0.175 0.000 2.143 21 R HA -0.212 4.128 4.340 -0.000 0.000 0.239 21 R C 2.115 178.542 176.300 0.212 0.000 1.126 21 R CA 1.794 58.061 56.100 0.278 0.000 0.927 21 R CB -0.909 29.560 30.300 0.282 0.000 0.860 21 R HN 0.383 nan 8.270 nan 0.000 0.433 22 A N 0.303 123.208 122.820 0.141 0.000 2.259 22 A HA 0.096 4.416 4.320 -0.000 0.000 0.212 22 A C 1.335 178.964 177.584 0.074 0.000 1.178 22 A CA 1.310 53.402 52.037 0.092 0.000 0.734 22 A CB -0.190 18.856 19.000 0.075 0.000 0.774 22 A HN 0.443 nan 8.150 nan 0.000 0.481 23 A N -0.958 121.916 122.820 0.090 0.000 2.610 23 A HA 0.478 4.798 4.320 -0.000 0.000 0.290 23 A C 0.473 178.110 177.584 0.089 0.000 1.001 23 A CA 0.210 52.291 52.037 0.073 0.000 1.004 23 A CB -0.564 18.473 19.000 0.062 0.000 1.220 23 A HN 0.553 nan 8.150 nan 0.000 0.507 24 N N -0.860 117.909 118.700 0.115 0.000 2.936 24 N HA -0.205 4.535 4.740 -0.000 0.000 0.236 24 N C 0.348 175.970 175.510 0.187 0.000 0.930 24 N CA 1.673 54.801 53.050 0.130 0.000 0.966 24 N CB -1.018 37.513 38.487 0.074 0.000 1.090 24 N HN 0.660 nan 8.380 nan 0.000 0.592 25 K N 0.249 120.761 120.400 0.188 0.000 2.632 25 K HA 0.704 5.024 4.320 -0.000 0.000 0.267 25 K C -0.452 176.312 176.600 0.274 0.000 1.028 25 K CA -0.438 55.966 56.287 0.195 0.000 1.045 25 K CB 0.915 33.487 32.500 0.120 0.000 1.400 25 K HN 0.131 nan 8.250 nan 0.000 0.522 26 F N 0.903 120.854 119.950 0.002 0.000 2.775 26 F HA 0.234 4.761 4.527 0.000 0.000 0.339 26 F C -3.110 172.680 175.800 -0.018 0.000 1.159 26 F CA -1.623 56.328 58.000 -0.083 0.000 1.145 26 F CB 1.375 40.189 39.000 -0.311 0.000 1.408 26 F HN 0.250 nan 8.300 nan 0.000 0.597 27 P HA 0.648 nan 4.420 nan 0.000 0.276 27 P C -1.192 175.750 177.300 -0.595 0.000 1.244 27 P CA -0.132 62.738 63.100 -0.383 0.000 0.801 27 P CB 1.970 33.634 31.700 -0.060 0.000 1.006 28 A N 1.202 123.830 122.820 -0.320 0.000 2.586 28 A HA 0.538 4.858 4.320 -0.000 0.000 0.298 28 A C -1.007 176.508 177.584 -0.114 0.000 1.013 28 A CA -0.551 51.218 52.037 -0.446 0.000 0.707 28 A CB 0.062 18.748 19.000 -0.523 0.000 1.276 28 A HN 0.438 nan 8.150 nan 0.000 0.414 29 I N -0.865 119.664 120.570 -0.069 0.000 3.133 29 I HA 0.895 5.065 4.170 -0.000 0.000 0.311 29 I C -0.366 175.837 176.117 0.145 0.000 1.072 29 I CA -1.435 59.932 61.300 0.112 0.000 1.015 29 I CB 1.240 39.370 38.000 0.217 0.000 1.233 29 I HN 0.536 nan 8.210 nan 0.000 0.473 30 I N 2.368 123.027 120.570 0.148 0.000 2.499 30 I HA 0.514 4.684 4.170 -0.000 0.000 0.288 30 I C -1.546 174.649 176.117 0.130 0.000 1.048 30 I CA -0.633 60.716 61.300 0.081 0.000 1.062 30 I CB 1.963 39.991 38.000 0.047 0.000 1.238 30 I HN 0.782 nan 8.210 nan 0.000 0.426 31 Y N 3.811 124.151 120.300 0.067 0.000 2.552 31 Y HA 0.935 5.485 4.550 -0.000 0.000 0.337 31 Y C -0.195 175.730 175.900 0.042 0.000 1.094 31 Y CA -0.655 57.472 58.100 0.045 0.000 1.028 31 Y CB 1.525 40.009 38.460 0.039 0.000 1.321 31 Y HN 0.715 nan 8.280 nan 0.000 0.456 32 G N 0.640 109.569 108.800 0.216 0.000 2.600 32 G HA2 0.423 4.383 3.960 -0.000 0.000 0.103 32 G HA3 0.423 4.383 3.960 -0.000 0.000 0.103 32 G C 0.595 175.552 174.900 0.096 0.000 1.090 32 G CA 0.155 45.337 45.100 0.136 0.000 1.090 32 G HN 1.557 nan 8.290 nan 0.000 0.500 33 G N 1.002 109.835 108.800 0.055 0.000 3.725 33 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.331 33 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.331 33 G C 1.384 176.310 174.900 0.043 0.000 0.871 33 G CA 3.679 48.803 45.100 0.040 0.000 0.725 33 G HN 1.599 nan 8.290 nan 0.000 1.346 34 K N -0.502 119.919 120.400 0.035 0.000 2.462 34 K HA 0.325 4.645 4.320 -0.000 0.000 0.201 34 K C 0.909 177.529 176.600 0.033 0.000 1.268 34 K CA 0.228 56.534 56.287 0.032 0.000 0.933 34 K CB 0.258 32.771 32.500 0.022 0.000 1.162 34 K HN 0.539 nan 8.250 nan 0.000 0.527 35 E N 1.833 122.053 120.200 0.033 0.000 2.485 35 E HA 0.056 4.406 4.350 -0.000 0.000 0.266 35 E C -0.145 176.481 176.600 0.043 0.000 1.137 35 E CA 0.019 56.438 56.400 0.032 0.000 1.010 35 E CB 0.335 30.052 29.700 0.028 0.000 0.986 35 E HN 0.415 nan 8.360 nan 0.000 0.460 36 A N 2.670 125.512 122.820 0.036 0.000 2.366 36 A HA 0.244 4.564 4.320 -0.000 0.000 0.249 36 A C -1.987 175.633 177.584 0.060 0.000 1.084 36 A CA -1.250 50.811 52.037 0.040 0.000 0.794 36 A CB -0.293 18.723 19.000 0.027 0.000 1.034 36 A HN 0.392 nan 8.150 nan 0.000 0.491 37 P HA 0.122 nan 4.420 nan 0.000 0.261 37 P C -0.823 176.530 177.300 0.088 0.000 1.183 37 P CA 0.151 63.313 63.100 0.104 0.000 0.761 37 P CB 0.328 32.068 31.700 0.067 0.000 0.785 38 L N 3.362 124.650 121.223 0.107 0.000 2.334 38 L HA 0.678 5.018 4.340 -0.000 0.000 0.275 38 L C -0.432 176.487 176.870 0.082 0.000 1.036 38 L CA -0.607 54.277 54.840 0.073 0.000 0.807 38 L CB 1.518 43.608 42.059 0.052 0.000 1.231 38 L HN 0.509 nan 8.230 nan 0.000 0.438 39 A N 6.461 129.314 122.820 0.054 0.000 2.457 39 A HA 0.674 4.994 4.320 -0.000 0.000 0.283 39 A C -0.622 176.977 177.584 0.025 0.000 1.166 39 A CA -0.533 51.535 52.037 0.052 0.000 0.740 39 A CB 0.220 19.247 19.000 0.046 0.000 1.181 39 A HN 0.665 nan 8.150 nan 0.000 0.446 40 I N -0.944 119.635 120.570 0.016 0.000 3.814 40 I HA 0.880 5.050 4.170 -0.000 0.000 0.268 40 I C -0.441 175.649 176.117 -0.045 0.000 1.133 40 I CA -0.766 60.529 61.300 -0.009 0.000 1.236 40 I CB 1.179 39.171 38.000 -0.013 0.000 1.379 40 I HN 0.679 nan 8.210 nan 0.000 0.463 41 E N 0.400 120.565 120.200 -0.059 0.000 2.442 41 E HA 0.593 4.943 4.350 -0.000 0.000 0.278 41 E C -1.937 174.633 176.600 -0.050 0.000 1.082 41 E CA -0.565 55.761 56.400 -0.125 0.000 0.861 41 E CB 2.149 31.798 29.700 -0.085 0.000 1.462 41 E HN 0.740 nan 8.360 nan 0.000 0.458 42 L N -0.621 120.599 121.223 -0.004 0.000 2.542 42 L HA 0.530 4.870 4.340 -0.000 0.000 0.239 42 L C -0.710 176.340 176.870 0.299 0.000 1.256 42 L CA -0.979 53.986 54.840 0.208 0.000 1.282 42 L CB 1.116 43.420 42.059 0.408 0.000 1.667 42 L HN 0.515 nan 8.230 nan 0.000 0.484 43 D N -1.187 119.403 120.400 0.316 0.000 2.308 43 D HA 0.201 4.841 4.640 -0.000 0.000 0.242 43 D C 0.193 176.602 176.300 0.181 0.000 1.059 43 D CA -0.147 53.988 54.000 0.225 0.000 0.830 43 D CB 1.543 42.428 40.800 0.141 0.000 1.161 43 D HN 0.494 nan 8.370 nan 0.000 0.494 44 H N 2.268 121.382 119.070 0.073 0.000 2.560 44 H HA -0.093 4.463 4.556 -0.000 0.000 0.283 44 H C 0.820 176.071 175.328 -0.129 0.000 1.028 44 H CA 1.025 57.009 56.048 -0.107 0.000 1.221 44 H CB 0.775 30.517 29.762 -0.034 0.000 1.363 44 H HN 0.345 nan 8.280 nan 0.000 0.594 45 D N -0.655 119.799 120.400 0.090 0.000 3.105 45 D HA -0.042 4.598 4.640 -0.000 0.000 0.291 45 D C 1.858 178.184 176.300 0.044 0.000 1.218 45 D CA 0.253 54.279 54.000 0.043 0.000 1.029 45 D CB 0.330 41.152 40.800 0.037 0.000 1.207 45 D HN -0.010 nan 8.370 nan 0.000 0.437 46 K N 0.710 121.150 120.400 0.066 0.000 2.032 46 K HA -0.130 4.190 4.320 -0.000 0.000 0.218 46 K C 2.030 178.693 176.600 0.106 0.000 1.054 46 K CA 1.289 57.626 56.287 0.083 0.000 0.941 46 K CB -0.769 31.786 32.500 0.092 0.000 0.720 46 K HN 0.043 nan 8.250 nan 0.000 0.449 47 V N 0.564 120.543 119.914 0.108 0.000 2.913 47 V HA -0.192 3.928 4.120 -0.000 0.000 0.260 47 V C 2.063 178.196 176.094 0.064 0.000 1.098 47 V CA 1.434 63.825 62.300 0.151 0.000 1.121 47 V CB -0.473 31.451 31.823 0.169 0.000 0.714 47 V HN 0.300 nan 8.190 nan 0.000 0.487 48 M N 0.970 120.569 119.600 -0.002 0.000 2.098 48 M HA -0.047 4.433 4.480 -0.000 0.000 0.262 48 M C 1.990 178.307 176.300 0.028 0.000 1.072 48 M CA 1.731 57.014 55.300 -0.028 0.000 1.133 48 M CB -0.635 31.946 32.600 -0.031 0.000 1.344 48 M HN 0.270 nan 8.290 nan 0.000 0.414 49 N N -0.361 118.377 118.700 0.063 0.000 2.223 49 N HA -0.120 4.620 4.740 -0.000 0.000 0.185 49 N C 1.729 177.338 175.510 0.165 0.000 1.016 49 N CA 1.569 54.673 53.050 0.089 0.000 0.863 49 N CB -0.353 38.181 38.487 0.077 0.000 0.983 49 N HN 0.467 nan 8.380 nan 0.000 0.429 50 M N 0.706 120.449 119.600 0.238 0.000 2.086 50 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 50 M C 2.269 178.863 176.300 0.490 0.000 1.067 50 M CA 1.552 57.111 55.300 0.431 0.000 1.116 50 M CB -0.370 32.509 32.600 0.465 0.000 1.348 50 M HN 0.084 nan 8.290 nan 0.000 0.407 51 Q N 0.847 120.767 119.800 0.200 0.000 2.291 51 Q HA -0.076 4.264 4.340 -0.000 0.000 0.206 51 Q C 1.631 177.626 176.000 -0.008 0.000 0.976 51 Q CA 1.963 57.593 55.803 -0.289 0.000 0.875 51 Q CB -0.524 27.951 28.738 -0.439 0.000 0.927 51 Q HN 0.435 nan 8.270 nan 0.000 0.450 52 A N 0.623 123.487 122.820 0.074 0.000 2.066 52 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 52 A C 0.607 178.271 177.584 0.133 0.000 1.157 52 A CA 0.336 52.421 52.037 0.080 0.000 0.670 52 A CB -0.151 18.886 19.000 0.062 0.000 0.804 52 A HN 0.125 nan 8.150 nan 0.000 0.453 53 K N 0.846 121.376 120.400 0.216 0.000 2.402 53 K HA 0.266 4.586 4.320 -0.000 0.000 0.285 53 K C 1.167 177.928 176.600 0.268 0.000 1.054 53 K CA 0.544 56.990 56.287 0.265 0.000 1.001 53 K CB 0.688 33.443 32.500 0.424 0.000 0.946 53 K HN 0.256 nan 8.250 nan 0.000 0.473 54 A N 4.520 127.457 122.820 0.195 0.000 2.084 54 A HA -0.217 4.103 4.320 -0.000 0.000 0.221 54 A C 1.633 179.355 177.584 0.229 0.000 1.161 54 A CA 1.445 53.583 52.037 0.168 0.000 0.653 54 A CB -0.183 18.879 19.000 0.103 0.000 0.802 54 A HN 0.830 nan 8.150 nan 0.000 0.457 55 E N -1.748 118.620 120.200 0.281 0.000 1.964 55 E HA 0.022 4.372 4.350 -0.000 0.000 0.203 55 E C 1.228 178.009 176.600 0.303 0.000 0.952 55 E CA 0.764 57.351 56.400 0.312 0.000 0.892 55 E CB -0.341 29.620 29.700 0.434 0.000 0.831 55 E HN 0.380 nan 8.360 nan 0.000 0.548 56 F N 0.222 120.073 119.950 -0.166 0.000 1.957 56 F HA -0.425 4.102 4.527 -0.000 0.000 0.234 56 F C 1.731 177.251 175.800 -0.467 0.000 1.259 56 F CA 2.331 59.881 58.000 -0.751 0.000 2.014 56 F CB -1.442 37.247 39.000 -0.518 0.000 0.566 56 F HN 0.243 nan 8.300 nan 0.000 0.248 57 Y N 1.081 121.569 120.300 0.312 0.000 2.751 57 Y HA 0.062 4.612 4.550 0.000 0.000 0.310 57 Y C 2.206 178.151 175.900 0.076 0.000 1.176 57 Y CA 0.799 59.008 58.100 0.182 0.000 1.360 57 Y CB -1.229 37.290 38.460 0.098 0.000 0.999 57 Y HN 0.327 nan 8.280 nan 0.000 0.532 58 S N -0.233 115.571 115.700 0.173 0.000 2.213 58 S HA -0.101 4.369 4.470 -0.000 0.000 0.164 58 S C 1.167 175.817 174.600 0.084 0.000 1.370 58 S CA 0.131 58.413 58.200 0.136 0.000 2.315 58 S CB -0.220 63.086 63.200 0.177 0.000 0.448 58 S HN 0.512 nan 8.310 nan 0.000 0.350 59 E N -0.372 119.877 120.200 0.081 0.000 3.473 59 E HA 0.175 4.525 4.350 -0.000 0.000 0.309 59 E C -0.724 175.880 176.600 0.006 0.000 1.502 59 E CA -0.139 56.294 56.400 0.054 0.000 1.525 59 E CB 0.306 30.052 29.700 0.076 0.000 1.183 59 E HN 0.354 nan 8.360 nan 0.000 0.757 60 V N 3.237 123.150 119.914 -0.002 0.000 2.352 60 V HA 0.083 4.203 4.120 -0.000 0.000 0.253 60 V C -0.030 176.020 176.094 -0.072 0.000 1.083 60 V CA -0.114 62.166 62.300 -0.035 0.000 0.993 60 V CB -0.864 30.945 31.823 -0.025 0.000 1.111 60 V HN 0.334 nan 8.190 nan 0.000 0.490 61 L N 3.386 124.517 121.223 -0.153 0.000 2.638 61 L HA 0.304 4.644 4.340 -0.000 0.000 0.273 61 L C 0.861 177.604 176.870 -0.211 0.000 1.147 61 L CA -0.090 54.604 54.840 -0.243 0.000 0.941 61 L CB -0.719 41.044 42.059 -0.492 0.000 1.251 61 L HN 0.657 nan 8.230 nan 0.000 0.479 62 T N 1.136 115.605 114.554 -0.141 0.000 2.863 62 T HA 0.508 4.858 4.350 -0.000 0.000 0.299 62 T C -0.049 174.550 174.700 -0.169 0.000 0.973 62 T CA -0.481 61.537 62.100 -0.137 0.000 0.994 62 T CB 0.037 68.856 68.868 -0.082 0.000 0.961 62 T HN 0.369 nan 8.240 nan 0.000 0.552 63 I N 4.678 125.098 120.570 -0.251 0.000 2.287 63 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 63 I C 0.255 176.263 176.117 -0.182 0.000 1.069 63 I CA -0.681 60.464 61.300 -0.258 0.000 1.237 63 I CB 0.903 38.633 38.000 -0.450 0.000 1.418 63 I HN 0.454 nan 8.210 nan 0.000 0.481 64 V N 7.041 126.884 119.914 -0.118 0.000 2.599 64 V HA 0.174 4.294 4.120 -0.000 0.000 0.300 64 V C 0.178 176.227 176.094 -0.075 0.000 1.034 64 V CA -0.157 62.092 62.300 -0.084 0.000 1.115 64 V CB 1.208 32.995 31.823 -0.059 0.000 0.934 64 V HN 0.488 nan 8.190 nan 0.000 0.485 65 V N 4.595 124.471 119.914 -0.064 0.000 2.524 65 V HA 0.498 4.618 4.120 -0.000 0.000 0.297 65 V C -0.439 175.635 176.094 -0.033 0.000 1.035 65 V CA -0.522 61.749 62.300 -0.048 0.000 0.867 65 V CB 1.385 33.176 31.823 -0.054 0.000 1.004 65 V HN 0.992 nan 8.190 nan 0.000 0.426 66 D N 4.935 125.320 120.400 -0.024 0.000 2.718 66 D HA -0.146 4.494 4.640 -0.000 0.000 0.242 66 D C 1.057 177.346 176.300 -0.018 0.000 1.123 66 D CA 1.827 55.816 54.000 -0.017 0.000 0.690 66 D CB -1.277 39.514 40.800 -0.014 0.000 1.059 66 D HN 1.973 nan 8.370 nan 0.000 0.429 67 G N 0.040 108.828 108.800 -0.020 0.000 2.147 67 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.244 67 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.244 67 G C 0.256 175.144 174.900 -0.021 0.000 1.005 67 G CA 1.292 46.381 45.100 -0.019 0.000 0.713 67 G HN 0.881 nan 8.290 nan 0.000 0.515 68 K N -1.279 119.105 120.400 -0.027 0.000 2.533 68 K HA 0.752 5.072 4.320 -0.000 0.000 0.284 68 K C -0.919 175.656 176.600 -0.041 0.000 1.025 68 K CA -1.117 55.152 56.287 -0.030 0.000 0.900 68 K CB 1.554 34.039 32.500 -0.025 0.000 1.519 68 K HN 0.094 nan 8.250 nan 0.000 0.432 69 E N 1.711 121.886 120.200 -0.041 0.000 2.212 69 E HA 0.250 4.600 4.350 -0.000 0.000 0.270 69 E C -0.073 176.494 176.600 -0.055 0.000 0.956 69 E CA -0.738 55.630 56.400 -0.053 0.000 0.825 69 E CB 1.253 30.925 29.700 -0.047 0.000 1.167 69 E HN 0.736 nan 8.360 nan 0.000 0.400 70 I N -0.370 120.155 120.570 -0.074 0.000 4.774 70 I HA 0.238 4.408 4.170 -0.000 0.000 0.330 70 I C -0.051 176.020 176.117 -0.076 0.000 1.287 70 I CA -0.261 60.996 61.300 -0.072 0.000 1.311 70 I CB -0.675 37.274 38.000 -0.086 0.000 1.315 70 I HN 0.578 nan 8.210 nan 0.000 0.459 71 K N 3.065 123.408 120.400 -0.094 0.000 4.361 71 K HA -0.093 4.227 4.320 -0.000 0.000 0.294 71 K C 0.034 176.578 176.600 -0.094 0.000 0.970 71 K CA 0.586 56.821 56.287 -0.087 0.000 0.913 71 K CB -1.292 31.176 32.500 -0.054 0.000 1.583 71 K HN 0.509 nan 8.250 nan 0.000 0.438 72 V N -1.411 118.414 119.914 -0.147 0.000 2.953 72 V HA 0.585 4.705 4.120 -0.000 0.000 0.304 72 V C 0.420 176.485 176.094 -0.048 0.000 1.073 72 V CA -0.505 61.725 62.300 -0.117 0.000 1.064 72 V CB 1.874 33.549 31.823 -0.247 0.000 1.047 72 V HN 0.296 nan 8.190 nan 0.000 0.478 73 K N 1.897 122.317 120.400 0.032 0.000 2.316 73 K HA 0.686 5.006 4.320 -0.000 0.000 0.251 73 K C -0.343 176.333 176.600 0.127 0.000 0.934 73 K CA -0.374 55.945 56.287 0.053 0.000 0.802 73 K CB 1.961 34.478 32.500 0.029 0.000 1.171 73 K HN 1.168 nan 8.250 nan 0.000 0.426 74 A N 3.568 126.469 122.820 0.136 0.000 2.484 74 A HA 0.057 4.377 4.320 -0.000 0.000 0.268 74 A C 0.704 178.356 177.584 0.113 0.000 1.114 74 A CA 0.381 52.503 52.037 0.142 0.000 0.780 74 A CB 0.317 19.397 19.000 0.134 0.000 1.061 74 A HN 0.734 nan 8.150 nan 0.000 0.505 75 Q N 1.326 121.140 119.800 0.023 0.000 2.627 75 Q HA 0.145 4.485 4.340 -0.000 0.000 0.201 75 Q C -0.679 175.336 176.000 0.024 0.000 0.912 75 Q CA 1.050 56.861 55.803 0.014 0.000 0.877 75 Q CB 0.444 29.154 28.738 -0.047 0.000 1.125 75 Q HN 0.867 nan 8.270 nan 0.000 0.637 76 D N -0.406 119.977 120.400 -0.030 0.000 2.788 76 D HA 0.280 4.920 4.640 -0.000 0.000 0.247 76 D C -1.633 174.634 176.300 -0.055 0.000 1.236 76 D CA -0.153 53.843 54.000 -0.007 0.000 0.898 76 D CB 2.860 43.677 40.800 0.028 0.000 1.401 76 D HN -0.114 nan 8.370 nan 0.000 0.549 77 V N 3.480 123.383 119.914 -0.018 0.000 2.350 77 V HA 0.295 4.415 4.120 -0.000 0.000 0.276 77 V C -0.613 175.484 176.094 0.006 0.000 1.028 77 V CA -0.271 62.007 62.300 -0.037 0.000 0.860 77 V CB 1.356 33.170 31.823 -0.015 0.000 0.990 77 V HN 0.544 nan 8.190 nan 0.000 0.453 78 Q N 7.408 127.229 119.800 0.035 0.000 2.569 78 Q HA 0.343 4.683 4.340 -0.000 0.000 0.226 78 Q C 0.783 176.835 176.000 0.087 0.000 1.136 78 Q CA -0.569 55.280 55.803 0.078 0.000 0.947 78 Q CB 0.421 29.244 28.738 0.143 0.000 1.218 78 Q HN 0.929 nan 8.270 nan 0.000 0.547 79 R N 1.123 121.658 120.500 0.059 0.000 2.847 79 R HA 0.206 4.546 4.340 -0.000 0.000 0.157 79 R C -0.264 176.108 176.300 0.120 0.000 0.803 79 R CA -0.370 55.775 56.100 0.074 0.000 1.442 79 R CB -0.009 30.320 30.300 0.049 0.000 0.748 79 R HN 0.442 nan 8.270 nan 0.000 0.554 80 H N -0.455 118.632 119.070 0.029 0.000 2.492 80 H HA 0.270 4.826 4.556 -0.000 0.000 0.345 80 H C -1.916 173.444 175.328 0.053 0.000 1.136 80 H CA -2.036 54.032 56.048 0.033 0.000 1.202 80 H CB 1.999 31.753 29.762 -0.014 0.000 1.524 80 H HN 0.343 nan 8.280 nan 0.000 0.506 81 P HA -0.163 nan 4.420 nan 0.000 0.216 81 P C -0.219 177.276 177.300 0.325 0.000 1.150 81 P CA 2.017 65.160 63.100 0.072 0.000 0.843 81 P CB 0.143 31.867 31.700 0.041 0.000 0.787 82 Y N -5.213 115.263 120.300 0.293 0.000 3.213 82 Y HA 0.362 4.912 4.550 -0.000 0.000 0.208 82 Y C 0.045 176.054 175.900 0.183 0.000 1.044 82 Y CA -0.890 57.337 58.100 0.210 0.000 1.520 82 Y CB -0.293 38.242 38.460 0.124 0.000 1.447 82 Y HN -0.511 nan 8.280 nan 0.000 0.393 83 K N 4.382 124.371 120.400 -0.684 0.000 2.453 83 K HA 0.108 4.428 4.320 -0.000 0.000 0.280 83 K C -2.614 173.703 176.600 -0.473 0.000 1.045 83 K CA -1.362 54.495 56.287 -0.717 0.000 1.059 83 K CB 0.111 31.954 32.500 -1.094 0.000 0.901 83 K HN 0.208 nan 8.250 nan 0.000 0.475 84 P HA -0.056 nan 4.420 nan 0.000 0.257 84 P C -0.443 176.750 177.300 -0.179 0.000 1.359 84 P CA 0.558 63.568 63.100 -0.149 0.000 1.239 84 P CB -0.100 31.538 31.700 -0.103 0.000 1.549 85 K N 1.167 121.484 120.400 -0.138 0.000 2.614 85 K HA 0.522 4.842 4.320 -0.000 0.000 0.293 85 K C -1.356 175.298 176.600 0.090 0.000 1.045 85 K CA -1.071 55.191 56.287 -0.040 0.000 0.880 85 K CB 0.714 33.113 32.500 -0.167 0.000 1.552 85 K HN -0.030 nan 8.250 nan 0.000 0.404 86 L N 0.072 121.345 121.223 0.083 0.000 2.335 86 L HA 0.441 4.781 4.340 -0.000 0.000 0.268 86 L C 0.587 177.455 176.870 -0.003 0.000 1.016 86 L CA -0.637 54.137 54.840 -0.110 0.000 0.805 86 L CB 1.515 43.247 42.059 -0.545 0.000 1.311 86 L HN 0.819 nan 8.230 nan 0.000 0.456 87 Q N -1.296 118.615 119.800 0.184 0.000 2.104 87 Q HA 0.165 4.505 4.340 -0.000 0.000 0.240 87 Q C -0.982 175.274 176.000 0.426 0.000 0.743 87 Q CA -0.171 55.818 55.803 0.309 0.000 0.920 87 Q CB 1.705 30.575 28.738 0.219 0.000 1.198 87 Q HN 0.659 nan 8.270 nan 0.000 0.465 88 H N -0.240 119.017 119.070 0.311 0.000 2.967 88 H HA 0.361 4.917 4.556 -0.000 0.000 0.279 88 H C -1.927 173.428 175.328 0.046 0.000 1.227 88 H CA -0.721 55.372 56.048 0.075 0.000 1.549 88 H CB 0.630 30.386 29.762 -0.011 0.000 1.984 88 H HN 0.139 nan 8.280 nan 0.000 0.505 89 I N 0.432 120.568 120.570 -0.724 0.000 2.802 89 I HA 0.517 4.687 4.170 -0.000 0.000 0.298 89 I C -1.306 174.341 176.117 -0.783 0.000 1.176 89 I CA -1.024 59.914 61.300 -0.603 0.000 1.025 89 I CB 2.621 40.307 38.000 -0.523 0.000 1.243 89 I HN 0.468 nan 8.210 nan 0.000 0.424 90 D N 5.244 125.363 120.400 -0.469 0.000 2.428 90 D HA 0.447 5.087 4.640 -0.000 0.000 0.221 90 D C -0.874 175.180 176.300 -0.411 0.000 1.123 90 D CA 0.279 54.110 54.000 -0.282 0.000 0.869 90 D CB 0.574 41.393 40.800 0.031 0.000 1.032 90 D HN 0.283 nan 8.370 nan 0.000 0.506 91 F N 1.379 121.185 119.950 -0.240 0.000 2.389 91 F HA 0.354 4.881 4.527 -0.000 0.000 0.337 91 F C 1.180 176.724 175.800 -0.427 0.000 1.112 91 F CA -0.732 57.120 58.000 -0.248 0.000 1.192 91 F CB 0.833 39.732 39.000 -0.169 0.000 1.185 91 F HN 0.083 nan 8.300 nan 0.000 0.552 92 V N 1.081 120.931 119.914 -0.107 0.000 3.344 92 V HA 0.633 4.753 4.120 -0.000 0.000 0.301 92 V C 0.083 176.124 176.094 -0.088 0.000 1.286 92 V CA -0.729 61.436 62.300 -0.224 0.000 1.028 92 V CB 1.984 33.694 31.823 -0.189 0.000 1.223 92 V HN 0.829 nan 8.190 nan 0.000 0.478 93 R N -0.488 119.977 120.500 -0.058 0.000 2.716 93 R HA 0.702 5.042 4.340 -0.000 0.000 0.186 93 R C 0.532 176.824 176.300 -0.013 0.000 0.830 93 R CA 0.535 56.617 56.100 -0.030 0.000 1.059 93 R CB 0.841 31.133 30.300 -0.014 0.000 1.531 93 R HN 0.918 nan 8.270 nan 0.000 0.633 94 A N 0.000 122.820 122.820 -0.000 0.000 2.254 94 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 94 A CA 0.000 52.043 52.037 0.010 0.000 0.836 94 A CB 0.000 19.011 19.000 0.019 0.000 0.831 94 A HN 0.000 nan 8.150 nan 0.000 0.486