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 2d07_1_B DATA FIRST_RESID 15 DATA SEQUENCE NDHINLKVAG QDGSVVQFKI KRHTPLSKLM KAYCERQGLS MRQIRFRFDG DATA SEQUENCE QPINETDTPA QLEMEDEDTI DVFQQQ 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 15 N HA 0.000 nan 4.740 nan 0.000 0.000 15 N C 0.000 175.461 175.510 -0.081 0.000 0.000 15 N CA 0.000 53.066 53.050 0.027 0.000 0.000 15 N CB 0.000 38.574 38.487 0.145 0.000 0.000 16 D N -0.306 120.050 120.400 -0.073 0.000 2.414 16 D HA 0.174 4.813 4.640 -0.002 0.000 0.251 16 D C 0.244 176.469 176.300 -0.126 0.000 1.252 16 D CA 0.330 54.300 54.000 -0.051 0.000 0.999 16 D CB 0.488 41.295 40.800 0.012 0.000 1.093 16 D HN 0.240 nan 8.370 nan 0.000 0.515 17 H N -0.332 118.728 119.070 -0.017 0.000 2.481 17 H HA 0.525 5.081 4.556 -0.001 0.000 0.339 17 H C -0.123 175.192 175.328 -0.021 0.000 1.131 17 H CA -0.402 55.636 56.048 -0.017 0.000 1.301 17 H CB 1.087 30.848 29.762 -0.003 0.000 1.476 17 H HN 0.306 nan 8.280 nan 0.000 0.529 18 I N -0.659 119.967 120.570 0.093 0.000 2.994 18 I HA 0.387 4.556 4.170 -0.002 0.000 0.306 18 I C -1.038 175.112 176.117 0.056 0.000 1.195 18 I CA -1.015 60.311 61.300 0.044 0.000 1.001 18 I CB 2.547 40.540 38.000 -0.013 0.000 1.244 18 I HN 0.382 nan 8.210 nan 0.000 0.437 19 N N 4.156 122.882 118.700 0.044 0.000 2.438 19 N HA 0.665 5.404 4.740 -0.002 0.000 0.282 19 N C -1.405 174.133 175.510 0.046 0.000 1.037 19 N CA -0.701 52.383 53.050 0.056 0.000 0.942 19 N CB 1.877 40.389 38.487 0.041 0.000 1.136 19 N HN 0.386 nan 8.380 nan 0.000 0.481 20 L N 2.071 123.343 121.223 0.082 0.000 2.386 20 L HA 0.477 4.816 4.340 -0.002 0.000 0.271 20 L C -0.395 176.557 176.870 0.137 0.000 0.993 20 L CA -0.786 54.096 54.840 0.069 0.000 0.819 20 L CB 2.102 44.172 42.059 0.019 0.000 1.294 20 L HN 0.332 nan 8.230 nan 0.000 0.414 21 K N 1.666 122.127 120.400 0.103 0.000 2.123 21 K HA 0.675 4.994 4.320 -0.002 0.000 0.259 21 K C -1.161 175.512 176.600 0.122 0.000 0.960 21 K CA -0.674 55.677 56.287 0.108 0.000 0.872 21 K CB 2.545 35.082 32.500 0.063 0.000 1.079 21 K HN 0.214 nan 8.250 nan 0.000 0.440 22 V N 2.131 122.128 119.914 0.138 0.000 2.376 22 V HA 0.446 4.565 4.120 -0.002 0.000 0.287 22 V C -0.727 175.376 176.094 0.016 0.000 1.015 22 V CA -0.916 61.417 62.300 0.054 0.000 0.834 22 V CB 1.325 33.155 31.823 0.012 0.000 1.001 22 V HN 0.876 nan 8.190 nan 0.000 0.428 23 A N 3.910 126.706 122.820 -0.039 0.000 2.271 23 A HA 0.872 5.192 4.320 -0.002 0.000 0.317 23 A C 0.488 177.992 177.584 -0.133 0.000 1.245 23 A CA 0.061 52.069 52.037 -0.048 0.000 0.857 23 A CB 1.033 20.008 19.000 -0.041 0.000 1.175 23 A HN 0.948 nan 8.150 nan 0.000 0.512 24 G N -0.048 108.710 108.800 -0.069 0.000 2.557 24 G HA2 0.453 4.412 3.960 -0.002 0.000 0.302 24 G HA3 0.453 4.412 3.960 -0.002 0.000 0.302 24 G C 0.151 174.977 174.900 -0.124 0.000 1.311 24 G CA -0.281 44.751 45.100 -0.115 0.000 1.030 24 G HN 0.552 nan 8.290 nan 0.000 0.509 25 Q N 0.066 119.792 119.800 -0.122 0.000 2.403 25 Q HA 0.020 4.359 4.340 -0.002 0.000 0.203 25 Q C 0.759 176.741 176.000 -0.030 0.000 0.932 25 Q CA 0.411 56.167 55.803 -0.078 0.000 0.945 25 Q CB 0.488 29.194 28.738 -0.053 0.000 1.045 25 Q HN 0.768 nan 8.270 nan 0.000 0.511 26 D N -1.238 119.150 120.400 -0.019 0.000 2.388 26 D HA 0.123 4.763 4.640 -0.002 0.000 0.221 26 D C 1.063 177.360 176.300 -0.003 0.000 1.133 26 D CA 0.327 54.324 54.000 -0.005 0.000 0.831 26 D CB 0.105 40.906 40.800 0.002 0.000 0.962 26 D HN 0.191 nan 8.370 nan 0.000 0.502 27 G N 0.664 109.459 108.800 -0.009 0.000 2.179 27 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.260 27 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.260 27 G C 0.423 175.324 174.900 0.001 0.000 0.977 27 G CA 0.564 45.660 45.100 -0.005 0.000 0.641 27 G HN 0.841 nan 8.290 nan 0.000 0.533 28 S N -0.877 114.830 115.700 0.012 0.000 2.610 28 S HA 0.742 5.211 4.470 -0.002 0.000 0.273 28 S C -0.238 174.387 174.600 0.041 0.000 1.274 28 S CA -0.124 58.091 58.200 0.025 0.000 1.023 28 S CB 2.651 65.872 63.200 0.035 0.000 0.962 28 S HN 1.134 nan 8.310 nan 0.000 0.523 29 V N 2.549 122.485 119.914 0.037 0.000 2.524 29 V HA 0.411 4.530 4.120 -0.002 0.000 0.297 29 V C -0.771 175.341 176.094 0.030 0.000 1.035 29 V CA -0.741 61.585 62.300 0.043 0.000 0.867 29 V CB 1.723 33.556 31.823 0.017 0.000 1.004 29 V HN 0.873 nan 8.190 nan 0.000 0.426 30 V N 4.570 124.526 119.914 0.071 0.000 2.398 30 V HA 0.471 4.590 4.120 -0.002 0.000 0.286 30 V C -0.089 175.908 176.094 -0.162 0.000 1.026 30 V CA -0.496 61.766 62.300 -0.063 0.000 0.868 30 V CB 1.625 33.464 31.823 0.027 0.000 0.982 30 V HN 0.930 nan 8.190 nan 0.000 0.443 31 Q N 3.463 123.098 119.800 -0.275 0.000 2.290 31 Q HA 0.605 4.944 4.340 -0.002 0.000 0.259 31 Q C -1.704 174.095 176.000 -0.335 0.000 0.941 31 Q CA -0.374 55.321 55.803 -0.182 0.000 0.912 31 Q CB 1.168 29.852 28.738 -0.090 0.000 1.244 31 Q HN 0.649 nan 8.270 nan 0.000 0.441 32 F N 1.778 121.749 119.950 0.036 0.000 2.538 32 F HA 0.478 5.005 4.527 -0.000 0.000 0.325 32 F C 0.029 175.843 175.800 0.023 0.000 1.066 32 F CA -0.880 57.140 58.000 0.032 0.000 0.946 32 F CB 1.681 40.701 39.000 0.033 0.000 1.199 32 F HN 0.303 nan 8.300 nan 0.000 0.473 33 K N 3.379 123.925 120.400 0.243 0.000 2.274 33 K HA 0.724 5.043 4.320 -0.002 0.000 0.262 33 K C -1.614 175.113 176.600 0.212 0.000 0.961 33 K CA -0.477 55.914 56.287 0.173 0.000 0.833 33 K CB 1.593 34.154 32.500 0.102 0.000 1.102 33 K HN 0.784 nan 8.250 nan 0.000 0.436 34 I N 2.525 123.199 120.570 0.173 0.000 2.827 34 I HA 0.312 4.481 4.170 -0.002 0.000 0.298 34 I C -1.195 174.896 176.117 -0.044 0.000 1.235 34 I CA -0.922 60.427 61.300 0.082 0.000 1.021 34 I CB 2.015 40.011 38.000 -0.007 0.000 1.259 34 I HN 0.602 nan 8.210 nan 0.000 0.427 35 K N 4.826 125.115 120.400 -0.185 0.000 2.295 35 K HA 0.272 4.591 4.320 -0.002 0.000 0.270 35 K C 0.719 177.194 176.600 -0.209 0.000 1.011 35 K CA -0.287 55.812 56.287 -0.313 0.000 0.953 35 K CB 0.872 33.187 32.500 -0.309 0.000 0.956 35 K HN 0.559 nan 8.250 nan 0.000 0.477 36 R N 0.910 121.261 120.500 -0.249 0.000 2.159 36 R HA -0.128 4.211 4.340 -0.002 0.000 0.237 36 R C 1.002 177.056 176.300 -0.411 0.000 1.131 36 R CA 1.079 56.981 56.100 -0.330 0.000 0.982 36 R CB -0.082 29.974 30.300 -0.408 0.000 0.868 36 R HN 0.527 nan 8.270 nan 0.000 0.453 37 H N -0.720 118.294 119.070 -0.094 0.000 2.505 37 H HA 0.191 4.747 4.556 -0.001 0.000 0.286 37 H C -0.149 175.131 175.328 -0.079 0.000 1.072 37 H CA 0.077 56.079 56.048 -0.077 0.000 1.141 37 H CB 0.601 30.325 29.762 -0.065 0.000 1.550 37 H HN -0.048 nan 8.280 nan 0.000 0.547 38 T N 4.932 119.470 114.554 -0.026 0.000 2.806 38 T HA 0.176 4.525 4.350 -0.002 0.000 0.290 38 T C -2.281 172.382 174.700 -0.063 0.000 0.966 38 T CA -1.316 60.758 62.100 -0.043 0.000 1.060 38 T CB 1.917 70.744 68.868 -0.069 0.000 0.927 38 T HN 0.160 nan 8.240 nan 0.000 0.485 39 P HA 0.126 nan 4.420 nan 0.000 0.268 39 P C 0.674 177.902 177.300 -0.119 0.000 1.204 39 P CA -0.170 62.886 63.100 -0.074 0.000 0.768 39 P CB 0.801 32.466 31.700 -0.059 0.000 0.842 40 L N 2.400 123.538 121.223 -0.142 0.000 2.353 40 L HA -0.182 4.157 4.340 -0.002 0.000 0.220 40 L C 2.641 179.361 176.870 -0.250 0.000 1.133 40 L CA 1.627 56.343 54.840 -0.207 0.000 0.798 40 L CB -0.786 41.147 42.059 -0.210 0.000 0.922 40 L HN 0.468 nan 8.230 nan 0.000 0.445 41 S N -0.194 115.395 115.700 -0.185 0.000 2.400 41 S HA -0.244 4.225 4.470 -0.002 0.000 0.232 41 S C 1.900 176.389 174.600 -0.185 0.000 1.025 41 S CA 1.080 59.173 58.200 -0.178 0.000 0.993 41 S CB -0.240 62.896 63.200 -0.106 0.000 0.808 41 S HN 0.436 nan 8.310 nan 0.000 0.478 42 K N 0.756 121.057 120.400 -0.165 0.000 2.097 42 K HA 0.137 4.456 4.320 -0.002 0.000 0.205 42 K C 2.206 178.671 176.600 -0.225 0.000 1.050 42 K CA 1.217 57.413 56.287 -0.150 0.000 0.938 42 K CB -0.388 32.044 32.500 -0.113 0.000 0.718 42 K HN 0.417 nan 8.250 nan 0.000 0.442 43 L N 0.750 121.781 121.223 -0.319 0.000 2.072 43 L HA -0.127 4.212 4.340 -0.002 0.000 0.205 43 L C 2.243 178.808 176.870 -0.507 0.000 1.079 43 L CA 1.229 55.761 54.840 -0.513 0.000 0.752 43 L CB -0.075 41.670 42.059 -0.524 0.000 0.906 43 L HN 0.181 nan 8.230 nan 0.000 0.436 44 M N -0.430 118.849 119.600 -0.535 0.000 2.159 44 M HA -0.244 4.235 4.480 -0.002 0.000 0.263 44 M C 2.328 178.527 176.300 -0.170 0.000 1.063 44 M CA 1.798 56.687 55.300 -0.686 0.000 1.110 44 M CB -0.366 31.612 32.600 -1.036 0.000 1.374 44 M HN 0.214 nan 8.290 nan 0.000 0.411 45 K N 0.645 120.964 120.400 -0.135 0.000 2.062 45 K HA -0.077 4.242 4.320 -0.002 0.000 0.205 45 K C 1.999 178.611 176.600 0.020 0.000 1.051 45 K CA 1.267 57.542 56.287 -0.020 0.000 0.941 45 K CB -0.040 32.438 32.500 -0.037 0.000 0.719 45 K HN 0.250 nan 8.250 nan 0.000 0.440 46 A N 0.382 123.181 122.820 -0.034 0.000 1.933 46 A HA -0.203 4.116 4.320 -0.002 0.000 0.218 46 A C 2.034 179.713 177.584 0.159 0.000 1.175 46 A CA 1.381 53.437 52.037 0.032 0.000 0.628 46 A CB -0.849 18.131 19.000 -0.034 0.000 0.814 46 A HN 0.567 nan 8.150 nan 0.000 0.444 47 Y N 0.079 120.410 120.300 0.051 0.000 2.114 47 Y HA -0.283 4.266 4.550 -0.002 0.000 0.284 47 Y C 2.650 178.679 175.900 0.215 0.000 1.143 47 Y CA 1.697 59.953 58.100 0.260 0.000 1.135 47 Y CB -0.759 37.895 38.460 0.323 0.000 0.980 47 Y HN 0.379 nan 8.280 nan 0.000 0.499 48 C N 0.719 120.187 119.300 0.280 0.000 2.429 48 C HA -0.182 4.277 4.460 -0.002 0.000 0.277 48 C C 2.554 177.565 174.990 0.035 0.000 1.262 48 C CA 1.489 60.599 59.018 0.155 0.000 1.733 48 C CB -1.056 26.812 27.740 0.215 0.000 2.010 48 C HN 0.625 nan 8.230 nan 0.000 0.483 49 E N 0.926 121.155 120.200 0.047 0.000 2.051 49 E HA -0.237 4.112 4.350 -0.002 0.000 0.192 49 E C 2.223 178.821 176.600 -0.003 0.000 0.991 49 E CA 1.520 57.935 56.400 0.024 0.000 0.799 49 E CB -0.261 29.460 29.700 0.035 0.000 0.748 49 E HN 0.702 nan 8.360 nan 0.000 0.449 50 R N 0.935 121.432 120.500 -0.005 0.000 2.148 50 R HA -0.066 4.274 4.340 -0.002 0.000 0.227 50 R C 1.816 178.055 176.300 -0.102 0.000 1.103 50 R CA 1.103 57.184 56.100 -0.031 0.000 0.983 50 R CB -0.162 30.146 30.300 0.013 0.000 0.874 50 R HN 0.050 nan 8.270 nan 0.000 0.451 51 Q N 0.373 120.059 119.800 -0.190 0.000 2.425 51 Q HA 0.182 4.521 4.340 -0.002 0.000 0.204 51 Q C 0.710 176.644 176.000 -0.109 0.000 0.933 51 Q CA 0.890 56.559 55.803 -0.222 0.000 0.939 51 Q CB 0.692 29.171 28.738 -0.433 0.000 1.044 51 Q HN 0.689 nan 8.270 nan 0.000 0.513 52 G N 1.434 110.194 108.800 -0.066 0.000 2.221 52 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.265 52 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.265 52 G C -0.091 174.800 174.900 -0.014 0.000 1.041 52 G CA 0.245 45.328 45.100 -0.029 0.000 0.807 52 G HN 0.247 nan 8.290 nan 0.000 0.502 53 L N -0.068 121.151 121.223 -0.007 0.000 2.334 53 L HA 0.716 5.055 4.340 -0.002 0.000 0.272 53 L C 0.887 177.789 176.870 0.052 0.000 1.020 53 L CA -0.824 54.031 54.840 0.024 0.000 0.812 53 L CB 1.943 44.026 42.059 0.039 0.000 1.264 53 L HN 0.194 nan 8.230 nan 0.000 0.439 54 S N 1.063 116.796 115.700 0.054 0.000 2.537 54 S HA 0.282 4.751 4.470 -0.002 0.000 0.275 54 S C 1.037 175.693 174.600 0.092 0.000 1.272 54 S CA -0.594 57.643 58.200 0.062 0.000 1.050 54 S CB 0.834 64.062 63.200 0.046 0.000 0.961 54 S HN 0.646 nan 8.310 nan 0.000 0.496 55 M N 3.910 123.573 119.600 0.104 0.000 2.374 55 M HA -0.064 4.415 4.480 -0.002 0.000 0.264 55 M C 2.020 178.392 176.300 0.119 0.000 1.067 55 M CA 1.085 56.471 55.300 0.143 0.000 1.103 55 M CB -0.290 32.385 32.600 0.124 0.000 1.402 55 M HN 0.684 nan 8.290 nan 0.000 0.444 56 R N 0.899 121.448 120.500 0.082 0.000 2.081 56 R HA -0.161 4.178 4.340 -0.002 0.000 0.235 56 R C 1.245 177.584 176.300 0.064 0.000 1.131 56 R CA 1.234 57.373 56.100 0.065 0.000 0.960 56 R CB -0.474 29.854 30.300 0.047 0.000 0.856 56 R HN 0.474 nan 8.270 nan 0.000 0.436 57 Q N 0.601 120.438 119.800 0.061 0.000 2.296 57 Q HA 0.322 4.661 4.340 -0.002 0.000 0.273 57 Q C -0.532 175.499 176.000 0.051 0.000 0.900 57 Q CA 0.220 56.053 55.803 0.051 0.000 0.993 57 Q CB 0.483 29.245 28.738 0.040 0.000 1.132 57 Q HN 0.069 nan 8.270 nan 0.000 0.439 58 I N 1.656 122.264 120.570 0.064 0.000 2.619 58 I HA 0.469 4.638 4.170 -0.002 0.000 0.292 58 I C -0.631 175.503 176.117 0.028 0.000 1.100 58 I CA -1.006 60.301 61.300 0.012 0.000 1.043 58 I CB 2.238 40.247 38.000 0.015 0.000 1.239 58 I HN 0.420 nan 8.210 nan 0.000 0.420 59 R N 4.375 124.845 120.500 -0.050 0.000 2.532 59 R HA 0.730 5.069 4.340 -0.002 0.000 0.297 59 R C -1.990 174.306 176.300 -0.006 0.000 0.984 59 R CA -0.583 55.560 56.100 0.071 0.000 0.884 59 R CB 1.500 31.862 30.300 0.103 0.000 1.182 59 R HN 0.195 nan 8.270 nan 0.000 0.442 60 F N 1.898 121.912 119.950 0.107 0.000 2.450 60 F HA 0.602 5.128 4.527 -0.002 0.000 0.332 60 F C 0.547 176.426 175.800 0.130 0.000 1.093 60 F CA -0.850 57.200 58.000 0.082 0.000 1.003 60 F CB 1.952 40.952 39.000 0.001 0.000 1.151 60 F HN 0.301 nan 8.300 nan 0.000 0.474 61 R N 2.198 122.899 120.500 0.335 0.000 2.698 61 R HA 0.546 4.885 4.340 -0.002 0.000 0.275 61 R C -2.039 174.445 176.300 0.306 0.000 1.001 61 R CA -1.005 55.266 56.100 0.285 0.000 0.896 61 R CB 2.850 33.316 30.300 0.276 0.000 1.218 61 R HN 0.576 nan 8.270 nan 0.000 0.462 62 F N 2.061 122.067 119.950 0.094 0.000 2.557 62 F HA 0.260 4.786 4.527 -0.002 0.000 0.316 62 F C -0.722 175.107 175.800 0.050 0.000 1.141 62 F CA -0.866 57.172 58.000 0.063 0.000 0.922 62 F CB 1.305 40.330 39.000 0.041 0.000 1.194 62 F HN 0.661 nan 8.300 nan 0.000 0.443 63 D N 4.328 124.287 120.400 -0.734 0.000 2.723 63 D HA -0.141 4.498 4.640 -0.002 0.000 0.236 63 D C 1.155 177.325 176.300 -0.217 0.000 1.138 63 D CA 1.865 55.526 54.000 -0.565 0.000 0.676 63 D CB -1.179 39.199 40.800 -0.703 0.000 1.069 63 D HN 1.356 nan 8.370 nan 0.000 0.430 64 G N -0.772 107.966 108.800 -0.104 0.000 2.187 64 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.261 64 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.261 64 G C 0.011 174.902 174.900 -0.014 0.000 1.000 64 G CA 0.611 45.689 45.100 -0.036 0.000 0.718 64 G HN 0.436 nan 8.290 nan 0.000 0.519 65 Q N -0.084 119.724 119.800 0.013 0.000 2.356 65 Q HA 0.435 4.774 4.340 -0.002 0.000 0.270 65 Q C -2.581 173.474 176.000 0.090 0.000 1.058 65 Q CA -2.012 53.816 55.803 0.042 0.000 0.802 65 Q CB 2.875 31.640 28.738 0.045 0.000 1.303 65 Q HN 0.279 nan 8.270 nan 0.000 0.444 66 P HA 0.174 nan 4.420 nan 0.000 0.268 66 P C -0.328 177.037 177.300 0.109 0.000 1.205 66 P CA 0.018 63.178 63.100 0.099 0.000 0.771 66 P CB 0.831 32.571 31.700 0.066 0.000 0.858 67 I N 3.196 123.845 120.570 0.132 0.000 2.304 67 I HA 0.155 4.325 4.170 -0.002 0.000 0.291 67 I C 1.474 177.621 176.117 0.050 0.000 1.018 67 I CA -0.595 60.758 61.300 0.088 0.000 1.260 67 I CB 0.205 38.248 38.000 0.072 0.000 1.390 67 I HN 0.416 nan 8.210 nan 0.000 0.475 68 N N 5.375 124.092 118.700 0.028 0.000 2.347 68 N HA 0.122 4.861 4.740 -0.002 0.000 0.253 68 N C 0.326 175.826 175.510 -0.017 0.000 1.274 68 N CA -0.740 52.318 53.050 0.014 0.000 0.941 68 N CB 1.090 39.586 38.487 0.014 0.000 1.200 68 N HN 0.434 nan 8.380 nan 0.000 0.514 69 E N -0.531 119.658 120.200 -0.018 0.000 2.347 69 E HA -0.096 4.254 4.350 -0.002 0.000 0.196 69 E C 1.456 178.030 176.600 -0.043 0.000 1.008 69 E CA 1.255 57.632 56.400 -0.038 0.000 0.852 69 E CB -0.231 29.455 29.700 -0.025 0.000 0.783 69 E HN 0.819 nan 8.360 nan 0.000 0.505 70 T N -1.980 112.556 114.554 -0.029 0.000 3.040 70 T HA 0.063 4.412 4.350 -0.002 0.000 0.250 70 T C 0.586 175.270 174.700 -0.027 0.000 1.058 70 T CA -0.451 61.633 62.100 -0.026 0.000 0.988 70 T CB 0.323 69.182 68.868 -0.014 0.000 0.993 70 T HN -0.214 nan 8.240 nan 0.000 0.519 71 D N 3.546 123.928 120.400 -0.030 0.000 2.400 71 D HA 0.281 4.920 4.640 -0.002 0.000 0.238 71 D C 0.557 176.825 176.300 -0.053 0.000 1.157 71 D CA 0.654 54.636 54.000 -0.030 0.000 0.889 71 D CB 1.380 42.165 40.800 -0.024 0.000 1.199 71 D HN 0.554 nan 8.370 nan 0.000 0.436 72 T N -1.832 112.694 114.554 -0.047 0.000 2.916 72 T HA 0.424 4.773 4.350 -0.002 0.000 0.292 72 T C -2.218 172.417 174.700 -0.108 0.000 1.055 72 T CA -1.934 60.124 62.100 -0.071 0.000 1.009 72 T CB 2.171 71.026 68.868 -0.021 0.000 1.118 72 T HN -0.119 nan 8.240 nan 0.000 0.497 73 P HA -0.088 nan 4.420 nan 0.000 0.216 73 P C 1.688 178.891 177.300 -0.161 0.000 1.153 73 P CA 1.807 64.793 63.100 -0.190 0.000 0.858 73 P CB -0.235 31.347 31.700 -0.196 0.000 0.789 74 A N -0.309 122.401 122.820 -0.184 0.000 1.865 74 A HA -0.300 4.019 4.320 -0.002 0.000 0.217 74 A C 2.403 179.955 177.584 -0.054 0.000 1.191 74 A CA 1.975 53.915 52.037 -0.162 0.000 0.623 74 A CB -1.606 17.210 19.000 -0.306 0.000 0.826 74 A HN 0.188 nan 8.150 nan 0.000 0.444 75 Q N -1.210 118.577 119.800 -0.022 0.000 2.181 75 Q HA -0.153 4.186 4.340 -0.002 0.000 0.205 75 Q C 1.030 177.038 176.000 0.013 0.000 0.980 75 Q CA 1.349 57.158 55.803 0.010 0.000 0.862 75 Q CB -0.110 28.637 28.738 0.015 0.000 0.905 75 Q HN 0.469 nan 8.270 nan 0.000 0.429 76 L N 0.961 122.181 121.223 -0.005 0.000 2.611 76 L HA 0.111 4.450 4.340 -0.002 0.000 0.229 76 L C -0.059 176.854 176.870 0.072 0.000 1.137 76 L CA 0.838 55.704 54.840 0.044 0.000 0.901 76 L CB -0.116 41.952 42.059 0.016 0.000 1.098 76 L HN 0.197 nan 8.230 nan 0.000 0.456 77 E N -1.020 119.193 120.200 0.021 0.000 2.539 77 E HA -0.272 4.077 4.350 -0.002 0.000 0.253 77 E C 0.216 176.841 176.600 0.041 0.000 1.145 77 E CA 0.256 56.675 56.400 0.032 0.000 0.738 77 E CB -1.309 28.429 29.700 0.064 0.000 1.308 77 E HN 0.458 nan 8.360 nan 0.000 0.409 78 M N 0.499 120.067 119.600 -0.054 0.000 2.240 78 M HA 0.162 4.641 4.480 -0.002 0.000 0.333 78 M C 0.671 176.936 176.300 -0.057 0.000 1.110 78 M CA 1.004 56.230 55.300 -0.122 0.000 1.173 78 M CB 0.603 32.972 32.600 -0.385 0.000 1.458 78 M HN 0.023 nan 8.290 nan 0.000 0.458 79 E N 0.225 120.419 120.200 -0.009 0.000 2.299 79 E HA 0.216 4.565 4.350 -0.002 0.000 0.260 79 E C -1.358 175.240 176.600 -0.003 0.000 0.944 79 E CA -0.974 55.428 56.400 0.003 0.000 0.815 79 E CB 1.246 30.969 29.700 0.038 0.000 1.252 79 E HN 0.494 nan 8.360 nan 0.000 0.418 80 D N 1.428 121.830 120.400 0.003 0.000 2.493 80 D HA -0.089 4.551 4.640 -0.002 0.000 0.240 80 D C -0.238 176.075 176.300 0.023 0.000 1.142 80 D CA 0.956 54.962 54.000 0.010 0.000 0.872 80 D CB 0.332 41.140 40.800 0.014 0.000 1.173 80 D HN 0.397 nan 8.370 nan 0.000 0.467 81 E N 0.670 120.886 120.200 0.025 0.000 3.413 81 E HA -0.192 4.157 4.350 -0.002 0.000 0.300 81 E C -0.543 176.091 176.600 0.056 0.000 0.891 81 E CA 0.589 57.010 56.400 0.036 0.000 1.050 81 E CB -1.428 28.292 29.700 0.033 0.000 1.534 81 E HN 0.611 nan 8.360 nan 0.000 0.436 82 D N 0.498 120.933 120.400 0.058 0.000 2.368 82 D HA 0.226 4.865 4.640 -0.002 0.000 0.240 82 D C 0.149 176.525 176.300 0.127 0.000 1.169 82 D CA 0.616 54.692 54.000 0.126 0.000 0.906 82 D CB 0.701 41.559 40.800 0.095 0.000 1.187 82 D HN -0.148 nan 8.370 nan 0.000 0.435 83 T N 1.511 116.197 114.554 0.220 0.000 2.824 83 T HA 0.511 4.860 4.350 -0.002 0.000 0.282 83 T C 0.242 175.101 174.700 0.265 0.000 0.993 83 T CA -0.530 61.674 62.100 0.173 0.000 0.967 83 T CB 0.827 69.762 68.868 0.113 0.000 0.960 83 T HN 0.135 nan 8.240 nan 0.000 0.441 84 I N 2.686 123.363 120.570 0.179 0.000 2.392 84 I HA 0.309 4.478 4.170 -0.002 0.000 0.295 84 I C -0.016 176.154 176.117 0.087 0.000 0.985 84 I CA -0.776 60.645 61.300 0.202 0.000 1.221 84 I CB 1.230 39.315 38.000 0.141 0.000 1.366 84 I HN 0.505 nan 8.210 nan 0.000 0.467 85 D N 5.586 126.034 120.400 0.081 0.000 2.210 85 D HA 0.326 4.965 4.640 -0.002 0.000 0.249 85 D C -0.770 175.388 176.300 -0.237 0.000 1.078 85 D CA -0.074 53.858 54.000 -0.114 0.000 0.875 85 D CB 2.960 43.749 40.800 -0.018 0.000 1.175 85 D HN 0.120 nan 8.370 nan 0.000 0.440 86 V N 3.245 122.825 119.914 -0.556 0.000 2.656 86 V HA 0.555 4.674 4.120 -0.002 0.000 0.307 86 V C -1.642 174.010 176.094 -0.737 0.000 1.051 86 V CA -0.552 61.377 62.300 -0.617 0.000 0.893 86 V CB 1.256 32.633 31.823 -0.744 0.000 0.999 86 V HN 0.339 nan 8.190 nan 0.000 0.426 87 F N 3.884 123.700 119.950 -0.224 0.000 2.520 87 F HA 0.562 5.089 4.527 -0.001 0.000 0.322 87 F C 0.270 176.001 175.800 -0.114 0.000 1.103 87 F CA -0.608 57.319 58.000 -0.122 0.000 0.926 87 F CB 2.165 41.118 39.000 -0.077 0.000 1.154 87 F HN 0.376 nan 8.300 nan 0.000 0.453 88 Q N 1.941 121.794 119.800 0.088 0.000 2.377 88 Q HA 0.328 4.667 4.340 -0.002 0.000 0.249 88 Q C 0.181 176.220 176.000 0.065 0.000 1.005 88 Q CA -0.395 55.438 55.803 0.050 0.000 0.912 88 Q CB 1.421 30.178 28.738 0.032 0.000 1.223 88 Q HN 0.828 nan 8.270 nan 0.000 0.459 89 Q N 1.605 121.437 119.800 0.053 0.000 3.151 89 Q HA 0.244 4.583 4.340 -0.002 0.000 0.277 89 Q C 0.237 176.256 176.000 0.031 0.000 1.343 89 Q CA 0.487 56.313 55.803 0.040 0.000 0.925 89 Q CB -0.696 28.062 28.738 0.033 0.000 1.771 89 Q HN 0.711 nan 8.270 nan 0.000 0.514 90 Q N 0.000 119.819 119.800 0.032 0.000 2.315 90 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 90 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 90 Q CB 0.000 28.753 28.738 0.024 0.000 1.108 90 Q HN 0.000 nan 8.270 nan 0.000 0.481