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 3mop_1_B DATA FIRST_RESID 19 DATA SEQUENCE MLPLAALNMR VRRRLSLFLN VRTQVAADWT ALAEEMDFEY LEIRQLETQA DATA SEQUENCE DPTGRLLDAW QGRPGASVGR LLELLTKLGR DDVLLELGPS IEEDCQKYIA DATA SEQUENCE AALEH 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.311 176.300 0.018 0.000 1.140 19 M CA 0.000 55.311 55.300 0.019 0.000 0.988 19 M CB 0.000 32.616 32.600 0.026 0.000 1.302 20 L N -0.109 121.123 121.223 0.015 0.000 2.323 20 L HA 0.827 5.167 4.340 0.000 0.000 0.265 20 L C -2.687 174.139 176.870 -0.073 0.000 1.012 20 L CA -1.897 52.957 54.840 0.023 0.000 0.820 20 L CB -0.399 41.712 42.059 0.087 0.000 1.334 20 L HN 0.082 nan 8.230 nan 0.000 0.427 21 P HA -0.013 nan 4.420 nan 0.000 0.268 21 P C 0.577 177.750 177.300 -0.212 0.000 1.208 21 P CA -0.361 62.644 63.100 -0.158 0.000 0.777 21 P CB 0.732 32.353 31.700 -0.131 0.000 0.875 22 L N 1.814 122.948 121.223 -0.148 0.000 2.191 22 L HA -0.161 4.179 4.340 0.000 0.000 0.212 22 L C 2.600 179.388 176.870 -0.138 0.000 1.103 22 L CA 1.962 56.748 54.840 -0.090 0.000 0.769 22 L CB -2.314 39.746 42.059 0.002 0.000 0.908 22 L HN 0.449 nan 8.230 nan 0.000 0.438 23 A N -0.130 122.581 122.820 -0.182 0.000 2.042 23 A HA -0.261 4.059 4.320 0.000 0.000 0.222 23 A C 2.563 179.995 177.584 -0.254 0.000 1.167 23 A CA 1.786 53.716 52.037 -0.178 0.000 0.649 23 A CB -0.588 18.321 19.000 -0.152 0.000 0.809 23 A HN 0.432 nan 8.150 nan 0.000 0.457 24 A N -0.210 122.339 122.820 -0.452 0.000 1.927 24 A HA -0.049 4.271 4.320 0.000 0.000 0.220 24 A C 1.172 178.666 177.584 -0.150 0.000 1.185 24 A CA 1.089 52.872 52.037 -0.424 0.000 0.639 24 A CB -0.739 18.000 19.000 -0.435 0.000 0.820 24 A HN 0.515 nan 8.150 nan 0.000 0.451 25 L N 2.070 123.229 121.223 -0.107 0.000 2.562 25 L HA 0.021 4.361 4.340 0.000 0.000 0.271 25 L C 0.762 177.614 176.870 -0.029 0.000 1.167 25 L CA -0.774 54.039 54.840 -0.045 0.000 0.917 25 L CB -0.314 41.731 42.059 -0.024 0.000 1.187 25 L HN 0.581 nan 8.230 nan 0.000 0.482 26 N N 4.258 122.950 118.700 -0.014 0.000 2.250 26 N HA -0.033 4.707 4.740 0.000 0.000 0.256 26 N C 0.671 176.179 175.510 -0.004 0.000 1.302 26 N CA 0.085 53.132 53.050 -0.006 0.000 0.894 26 N CB 0.184 38.671 38.487 0.001 0.000 1.067 26 N HN 0.426 nan 8.380 nan 0.000 0.487 27 M N -1.400 118.200 119.600 -0.001 0.000 2.074 27 M HA 0.126 4.606 4.480 0.000 0.000 0.258 27 M C 2.122 178.424 176.300 0.003 0.000 1.083 27 M CA 1.396 56.696 55.300 -0.000 0.000 1.128 27 M CB -1.403 31.198 32.600 0.000 0.000 1.301 27 M HN 0.619 nan 8.290 nan 0.000 0.417 28 R N 1.340 121.843 120.500 0.005 0.000 2.290 28 R HA -0.240 4.100 4.340 0.000 0.000 0.232 28 R C 2.030 178.338 176.300 0.013 0.000 1.110 28 R CA 3.312 59.417 56.100 0.010 0.000 0.871 28 R CB -1.693 28.612 30.300 0.009 0.000 0.964 28 R HN 0.496 nan 8.270 nan 0.000 0.410 29 V N -1.233 118.686 119.914 0.008 0.000 2.427 29 V HA -0.074 4.046 4.120 0.000 0.000 0.248 29 V C 2.192 178.292 176.094 0.011 0.000 1.051 29 V CA 2.136 64.441 62.300 0.007 0.000 1.048 29 V CB -0.636 31.186 31.823 -0.002 0.000 0.666 29 V HN 0.420 nan 8.190 nan 0.000 0.456 30 R N -0.409 120.096 120.500 0.007 0.000 2.341 30 R HA -0.004 4.336 4.340 0.000 0.000 0.213 30 R C 2.502 178.806 176.300 0.005 0.000 1.082 30 R CA 1.044 57.148 56.100 0.006 0.000 1.017 30 R CB -0.269 30.032 30.300 0.002 0.000 0.860 30 R HN 0.548 nan 8.270 nan 0.000 0.473 31 R N 0.445 120.953 120.500 0.012 0.000 2.072 31 R HA 0.082 4.422 4.340 0.000 0.000 0.214 31 R C 1.958 178.284 176.300 0.044 0.000 1.168 31 R CA 0.550 56.659 56.100 0.015 0.000 1.020 31 R CB 0.056 30.363 30.300 0.013 0.000 0.914 31 R HN 0.069 nan 8.270 nan 0.000 0.449 32 R N 0.869 121.407 120.500 0.064 0.000 2.083 32 R HA -0.116 4.224 4.340 0.000 0.000 0.237 32 R C 2.360 178.760 176.300 0.166 0.000 1.137 32 R CA 1.245 57.425 56.100 0.133 0.000 0.951 32 R CB -0.511 29.861 30.300 0.120 0.000 0.851 32 R HN 0.260 nan 8.270 nan 0.000 0.434 33 L N 0.579 121.849 121.223 0.078 0.000 2.089 33 L HA -0.277 4.063 4.340 0.000 0.000 0.213 33 L C 1.969 178.895 176.870 0.093 0.000 1.079 33 L CA 1.710 56.588 54.840 0.063 0.000 0.758 33 L CB -0.286 41.788 42.059 0.025 0.000 0.891 33 L HN 0.244 nan 8.230 nan 0.000 0.433 34 S N -0.626 115.110 115.700 0.060 0.000 2.377 34 S HA -0.049 4.421 4.470 0.000 0.000 0.223 34 S C 1.875 176.506 174.600 0.052 0.000 1.030 34 S CA 0.336 58.549 58.200 0.021 0.000 0.970 34 S CB 0.001 63.181 63.200 -0.033 0.000 0.830 34 S HN 0.308 nan 8.310 nan 0.000 0.473 35 L N 0.170 121.439 121.223 0.077 0.000 2.043 35 L HA -0.170 4.170 4.340 0.000 0.000 0.212 35 L C 2.077 178.955 176.870 0.013 0.000 1.075 35 L CA 1.892 56.754 54.840 0.037 0.000 0.752 35 L CB -0.816 41.273 42.059 0.050 0.000 0.891 35 L HN 0.327 nan 8.230 nan 0.000 0.432 36 F N -0.371 119.583 119.950 0.008 0.000 2.149 36 F HA -0.093 4.434 4.527 0.000 0.000 0.294 36 F C 2.346 178.168 175.800 0.037 0.000 1.095 36 F CA 0.886 58.897 58.000 0.018 0.000 1.276 36 F CB -0.202 38.806 39.000 0.013 0.000 1.023 36 F HN -0.088 nan 8.300 nan 0.000 0.480 37 L N 0.151 121.513 121.223 0.232 0.000 2.554 37 L HA -0.030 4.310 4.340 0.000 0.000 0.226 37 L C 0.659 177.682 176.870 0.256 0.000 1.137 37 L CA 0.728 55.690 54.840 0.203 0.000 0.863 37 L CB -0.710 41.453 42.059 0.172 0.000 0.985 37 L HN 0.347 nan 8.230 nan 0.000 0.451 38 N N 0.069 118.876 118.700 0.179 0.000 2.401 38 N HA 0.095 4.835 4.740 0.000 0.000 0.264 38 N C -0.061 175.541 175.510 0.153 0.000 1.238 38 N CA -0.342 52.855 53.050 0.245 0.000 0.889 38 N CB 0.750 39.207 38.487 -0.050 0.000 1.196 38 N HN 0.066 nan 8.380 nan 0.000 0.511 39 V N -0.761 119.215 119.914 0.103 0.000 2.370 39 V HA 0.327 4.447 4.120 0.000 0.000 0.257 39 V C 0.446 176.589 176.094 0.081 0.000 1.064 39 V CA -0.864 61.468 62.300 0.053 0.000 0.975 39 V CB 0.060 31.875 31.823 -0.013 0.000 1.067 39 V HN 0.207 nan 8.190 nan 0.000 0.485 40 R N 3.294 123.850 120.500 0.093 0.000 2.370 40 R HA 0.375 4.715 4.340 0.000 0.000 0.309 40 R C 0.190 176.495 176.300 0.008 0.000 1.059 40 R CA 0.172 56.306 56.100 0.057 0.000 0.981 40 R CB 1.163 31.509 30.300 0.076 0.000 0.972 40 R HN 0.880 nan 8.270 nan 0.000 0.437 41 T N 1.337 115.879 114.554 -0.020 0.000 2.890 41 T HA 0.070 4.420 4.350 0.000 0.000 0.295 41 T C 0.573 175.245 174.700 -0.047 0.000 0.993 41 T CA -0.683 61.401 62.100 -0.026 0.000 0.979 41 T CB 1.441 70.299 68.868 -0.017 0.000 0.967 41 T HN 0.660 nan 8.240 nan 0.000 0.441 42 Q N 4.043 123.816 119.800 -0.045 0.000 2.482 42 Q HA 0.096 4.436 4.340 0.000 0.000 0.209 42 Q C 0.662 176.633 176.000 -0.050 0.000 0.961 42 Q CA 1.136 56.906 55.803 -0.056 0.000 0.945 42 Q CB 0.073 28.783 28.738 -0.047 0.000 1.012 42 Q HN 0.625 nan 8.270 nan 0.000 0.515 43 V N -0.904 118.986 119.914 -0.039 0.000 3.048 43 V HA 0.357 4.477 4.120 0.000 0.000 0.241 43 V C 1.086 177.161 176.094 -0.032 0.000 1.129 43 V CA 0.677 62.957 62.300 -0.033 0.000 1.128 43 V CB 0.110 31.919 31.823 -0.024 0.000 0.849 43 V HN 0.421 nan 8.190 nan 0.000 0.475 44 A N 0.278 123.080 122.820 -0.030 0.000 3.687 44 A HA 0.881 5.201 4.320 0.000 0.000 0.164 44 A C 0.246 177.808 177.584 -0.037 0.000 1.564 44 A CA 0.131 52.153 52.037 -0.025 0.000 0.896 44 A CB 0.158 19.151 19.000 -0.010 0.000 1.731 44 A HN 0.542 nan 8.150 nan 0.000 0.607 45 A N 1.329 124.134 122.820 -0.024 0.000 2.316 45 A HA 0.577 4.897 4.320 0.000 0.000 0.324 45 A C -0.792 176.776 177.584 -0.026 0.000 1.375 45 A CA -0.548 51.468 52.037 -0.035 0.000 0.882 45 A CB -0.371 18.616 19.000 -0.022 0.000 1.152 45 A HN 0.695 nan 8.150 nan 0.000 0.512 46 D N 1.257 121.615 120.400 -0.071 0.000 2.549 46 D HA 0.112 4.752 4.640 0.000 0.000 0.270 46 D C 1.526 177.786 176.300 -0.067 0.000 1.181 46 D CA -0.873 53.095 54.000 -0.053 0.000 1.070 46 D CB 0.012 40.749 40.800 -0.105 0.000 1.154 46 D HN 0.657 nan 8.370 nan 0.000 0.602 47 W N -0.092 121.183 121.300 -0.043 0.000 2.341 47 W HA -0.260 4.400 4.660 0.000 0.000 0.283 47 W C 1.100 177.563 176.519 -0.093 0.000 1.215 47 W CA 2.159 59.460 57.345 -0.073 0.000 1.211 47 W CB -1.730 27.684 29.460 -0.077 0.000 1.131 47 W HN 0.424 nan 8.180 nan 0.000 0.552 48 T N -0.512 113.567 114.554 -0.792 0.000 2.812 48 T HA 0.126 4.476 4.350 0.000 0.000 0.264 48 T C 2.233 176.733 174.700 -0.333 0.000 1.042 48 T CA 1.746 63.372 62.100 -0.790 0.000 1.140 48 T CB -0.923 67.369 68.868 -0.960 0.000 0.870 48 T HN 0.140 nan 8.240 nan 0.000 0.445 49 A N 1.179 123.841 122.820 -0.263 0.000 2.076 49 A HA 0.124 4.444 4.320 0.000 0.000 0.220 49 A C 2.259 179.785 177.584 -0.097 0.000 1.160 49 A CA 1.364 53.311 52.037 -0.150 0.000 0.653 49 A CB -0.772 18.156 19.000 -0.120 0.000 0.801 49 A HN 0.467 nan 8.150 nan 0.000 0.455 50 L N -0.508 120.663 121.223 -0.087 0.000 2.022 50 L HA 0.177 4.517 4.340 0.000 0.000 0.204 50 L C 2.661 179.485 176.870 -0.076 0.000 1.076 50 L CA 2.078 56.875 54.840 -0.070 0.000 0.749 50 L CB -1.483 40.547 42.059 -0.049 0.000 0.903 50 L HN 0.320 nan 8.230 nan 0.000 0.439 51 A N -0.731 122.053 122.820 -0.060 0.000 2.001 51 A HA -0.346 3.974 4.320 0.000 0.000 0.224 51 A C 2.315 179.971 177.584 0.121 0.000 1.203 51 A CA 2.411 54.419 52.037 -0.047 0.000 0.667 51 A CB -0.856 18.114 19.000 -0.051 0.000 0.823 51 A HN 0.676 nan 8.150 nan 0.000 0.473 52 E N -1.132 119.090 120.200 0.036 0.000 2.299 52 E HA -0.096 4.254 4.350 0.000 0.000 0.193 52 E C 1.147 177.780 176.600 0.054 0.000 0.998 52 E CA 0.539 56.975 56.400 0.060 0.000 0.851 52 E CB 0.068 29.759 29.700 -0.014 0.000 0.795 52 E HN 0.597 nan 8.360 nan 0.000 0.492 53 E N -0.360 119.853 120.200 0.022 0.000 2.478 53 E HA 0.011 4.361 4.350 0.000 0.000 0.194 53 E C 1.097 177.721 176.600 0.041 0.000 1.045 53 E CA 0.303 56.713 56.400 0.018 0.000 0.868 53 E CB 0.180 29.874 29.700 -0.010 0.000 0.885 53 E HN 0.344 nan 8.360 nan 0.000 0.505 54 M N 0.745 120.372 119.600 0.046 0.000 2.493 54 M HA 0.040 4.520 4.480 0.000 0.000 0.244 54 M C -0.626 175.754 176.300 0.133 0.000 1.182 54 M CA 0.078 55.425 55.300 0.079 0.000 0.981 54 M CB 0.285 32.707 32.600 -0.296 0.000 1.551 54 M HN -0.199 nan 8.290 nan 0.000 0.476 55 D N 0.402 120.864 120.400 0.103 0.000 2.723 55 D HA -0.194 4.446 4.640 0.000 0.000 0.236 55 D C -0.772 175.488 176.300 -0.067 0.000 1.138 55 D CA 0.984 55.000 54.000 0.027 0.000 0.676 55 D CB -1.644 39.159 40.800 0.006 0.000 1.069 55 D HN 0.261 nan 8.370 nan 0.000 0.430 56 F N 0.870 120.857 119.950 0.062 0.000 2.375 56 F HA 0.247 4.774 4.527 0.000 0.000 0.333 56 F C 1.609 177.454 175.800 0.076 0.000 1.104 56 F CA -0.287 57.760 58.000 0.078 0.000 1.149 56 F CB 0.791 39.839 39.000 0.082 0.000 1.190 56 F HN -0.205 nan 8.300 nan 0.000 0.533 57 E N 1.450 121.805 120.200 0.259 0.000 2.397 57 E HA -0.024 4.326 4.350 0.000 0.000 0.254 57 E C 0.726 177.481 176.600 0.258 0.000 1.231 57 E CA -0.197 56.321 56.400 0.197 0.000 0.954 57 E CB 0.539 30.329 29.700 0.150 0.000 1.024 57 E HN 0.779 nan 8.360 nan 0.000 0.481 58 Y N 1.154 121.496 120.300 0.070 0.000 2.036 58 Y HA -0.288 4.262 4.550 0.000 0.000 0.273 58 Y C 1.959 177.897 175.900 0.063 0.000 1.135 58 Y CA 1.157 59.286 58.100 0.048 0.000 1.106 58 Y CB -0.031 38.444 38.460 0.026 0.000 0.976 58 Y HN 0.429 nan 8.280 nan 0.000 0.483 59 L N 0.925 122.150 121.223 0.003 0.000 2.261 59 L HA -0.218 4.122 4.340 0.000 0.000 0.216 59 L C 2.195 179.069 176.870 0.007 0.000 1.114 59 L CA 1.558 56.313 54.840 -0.141 0.000 0.777 59 L CB -0.613 41.377 42.059 -0.115 0.000 0.910 59 L HN 0.315 nan 8.230 nan 0.000 0.440 60 E N 0.042 120.313 120.200 0.118 0.000 2.110 60 E HA -0.192 4.158 4.350 0.000 0.000 0.193 60 E C 2.220 178.913 176.600 0.155 0.000 0.988 60 E CA 1.067 57.576 56.400 0.180 0.000 0.804 60 E CB 0.035 29.938 29.700 0.338 0.000 0.745 60 E HN 0.460 nan 8.360 nan 0.000 0.458 61 I N 0.264 120.939 120.570 0.175 0.000 2.233 61 I HA -0.185 3.985 4.170 0.000 0.000 0.243 61 I C 2.147 178.384 176.117 0.199 0.000 1.093 61 I CA 0.663 62.079 61.300 0.194 0.000 1.380 61 I CB -0.496 37.594 38.000 0.150 0.000 1.067 61 I HN 0.046 nan 8.210 nan 0.000 0.413 62 R N 0.924 121.482 120.500 0.097 0.000 2.226 62 R HA -0.227 4.113 4.340 0.000 0.000 0.246 62 R C 2.076 178.405 176.300 0.048 0.000 1.161 62 R CA 1.332 57.449 56.100 0.029 0.000 0.997 62 R CB -0.733 29.464 30.300 -0.171 0.000 0.870 62 R HN 0.457 nan 8.270 nan 0.000 0.465 63 Q N 0.316 120.146 119.800 0.051 0.000 2.008 63 Q HA 0.064 4.404 4.340 0.000 0.000 0.196 63 Q C 2.180 178.205 176.000 0.041 0.000 0.973 63 Q CA 1.059 56.883 55.803 0.035 0.000 0.826 63 Q CB -0.284 28.474 28.738 0.033 0.000 0.894 63 Q HN 0.215 nan 8.270 nan 0.000 0.439 64 L N 0.699 121.954 121.223 0.054 0.000 2.051 64 L HA -0.255 4.085 4.340 0.000 0.000 0.214 64 L C 2.257 179.104 176.870 -0.038 0.000 1.076 64 L CA 1.957 56.770 54.840 -0.045 0.000 0.758 64 L CB -0.747 41.273 42.059 -0.066 0.000 0.890 64 L HN 0.470 nan 8.230 nan 0.000 0.433 65 E N -0.764 119.581 120.200 0.241 0.000 2.448 65 E HA -0.183 4.167 4.350 0.000 0.000 0.203 65 E C 1.489 178.146 176.600 0.095 0.000 1.046 65 E CA 1.083 57.661 56.400 0.296 0.000 0.871 65 E CB 0.162 30.050 29.700 0.313 0.000 0.790 65 E HN 0.471 nan 8.360 nan 0.000 0.545 66 T N 0.165 114.732 114.554 0.021 0.000 3.356 66 T HA -0.035 4.315 4.350 0.000 0.000 0.220 66 T C -0.212 174.457 174.700 -0.053 0.000 0.963 66 T CA -0.048 62.046 62.100 -0.009 0.000 1.540 66 T CB 0.007 68.871 68.868 -0.007 0.000 1.320 66 T HN 0.087 nan 8.240 nan 0.000 0.448 67 Q N 2.189 121.947 119.800 -0.070 0.000 2.413 67 Q HA 0.387 4.727 4.340 0.000 0.000 0.298 67 Q C -0.010 175.914 176.000 -0.127 0.000 1.186 67 Q CA -0.218 55.534 55.803 -0.085 0.000 1.014 67 Q CB -0.470 28.219 28.738 -0.082 0.000 1.130 67 Q HN 0.561 nan 8.270 nan 0.000 0.410 68 A N 3.238 125.998 122.820 -0.101 0.000 2.577 68 A HA 0.055 4.375 4.320 0.000 0.000 0.233 68 A C 0.717 178.207 177.584 -0.157 0.000 1.076 68 A CA 0.422 52.387 52.037 -0.120 0.000 0.767 68 A CB 0.113 19.068 19.000 -0.075 0.000 1.017 68 A HN 0.886 nan 8.150 nan 0.000 0.511 69 D N -0.646 119.639 120.400 -0.191 0.000 2.775 69 D HA -0.108 4.532 4.640 0.000 0.000 0.235 69 D C -1.712 174.398 176.300 -0.316 0.000 1.120 69 D CA 0.973 54.846 54.000 -0.212 0.000 0.708 69 D CB -0.929 39.793 40.800 -0.131 0.000 1.084 69 D HN 0.308 nan 8.370 nan 0.000 0.434 70 P HA -0.046 nan 4.420 nan 0.000 0.223 70 P C 1.450 178.317 177.300 -0.722 0.000 1.151 70 P CA 1.044 63.684 63.100 -0.768 0.000 0.787 70 P CB 0.099 30.919 31.700 -1.467 0.000 0.788 71 T N -0.715 113.483 114.554 -0.592 0.000 2.652 71 T HA -0.163 4.187 4.350 0.000 0.000 0.267 71 T C 2.062 176.646 174.700 -0.193 0.000 1.039 71 T CA 1.963 63.887 62.100 -0.293 0.000 1.153 71 T CB -1.481 67.294 68.868 -0.155 0.000 0.863 71 T HN 0.165 nan 8.240 nan 0.000 0.428 72 G N 1.426 110.125 108.800 -0.167 0.000 2.587 72 G HA2 -0.316 3.644 3.960 0.000 0.000 0.217 72 G HA3 -0.316 3.644 3.960 0.000 0.000 0.217 72 G C 1.625 176.465 174.900 -0.101 0.000 1.240 72 G CA 1.133 46.173 45.100 -0.100 0.000 0.794 72 G HN 0.345 nan 8.290 nan 0.000 0.580 73 R N -0.236 120.173 120.500 -0.151 0.000 2.211 73 R HA -0.038 4.302 4.340 0.000 0.000 0.240 73 R C 2.362 178.586 176.300 -0.127 0.000 1.144 73 R CA 1.069 57.091 56.100 -0.130 0.000 0.992 73 R CB -0.512 29.684 30.300 -0.174 0.000 0.869 73 R HN 0.424 nan 8.270 nan 0.000 0.462 74 L N -0.471 120.637 121.223 -0.191 0.000 2.068 74 L HA 0.045 4.385 4.340 0.000 0.000 0.204 74 L C 1.575 178.442 176.870 -0.004 0.000 1.076 74 L CA 1.572 56.285 54.840 -0.212 0.000 0.753 74 L CB -0.252 41.642 42.059 -0.276 0.000 0.910 74 L HN 0.192 nan 8.230 nan 0.000 0.439 75 L N -0.196 121.047 121.223 0.032 0.000 2.456 75 L HA -0.128 4.212 4.340 0.000 0.000 0.224 75 L C 1.806 178.802 176.870 0.210 0.000 1.148 75 L CA 0.517 55.469 54.840 0.188 0.000 0.825 75 L CB -0.658 41.471 42.059 0.118 0.000 0.937 75 L HN 0.317 nan 8.230 nan 0.000 0.450 76 D N 0.303 120.779 120.400 0.126 0.000 2.154 76 D HA -0.025 4.615 4.640 0.000 0.000 0.211 76 D C 2.200 178.602 176.300 0.171 0.000 0.977 76 D CA 1.334 55.400 54.000 0.110 0.000 0.869 76 D CB -0.140 40.690 40.800 0.050 0.000 1.022 76 D HN 0.191 nan 8.370 nan 0.000 0.461 77 A N -0.675 122.261 122.820 0.193 0.000 2.272 77 A HA -0.132 4.188 4.320 0.000 0.000 0.213 77 A C 1.561 179.440 177.584 0.492 0.000 1.183 77 A CA 0.870 53.082 52.037 0.292 0.000 0.719 77 A CB -0.678 18.500 19.000 0.296 0.000 0.771 77 A HN 0.382 nan 8.150 nan 0.000 0.484 78 W N -0.716 120.726 121.300 0.237 0.000 3.298 78 W HA 0.041 4.701 4.660 0.000 0.000 0.239 78 W C 2.132 178.713 176.519 0.103 0.000 1.082 78 W CA 0.729 58.215 57.345 0.234 0.000 1.711 78 W CB -0.208 29.436 29.460 0.307 0.000 0.944 78 W HN 0.393 nan 8.180 nan 0.000 0.712 79 Q N 1.035 120.953 119.800 0.196 0.000 2.224 79 Q HA -0.132 4.208 4.340 0.000 0.000 0.213 79 Q C 0.498 176.430 176.000 -0.113 0.000 0.998 79 Q CA 2.178 57.982 55.803 0.003 0.000 0.895 79 Q CB -1.101 27.664 28.738 0.045 0.000 0.926 79 Q HN 0.279 nan 8.270 nan 0.000 0.417 80 G N 0.910 109.672 108.800 -0.062 0.000 2.873 80 G HA2 0.574 4.534 3.960 0.000 0.000 0.340 80 G HA3 0.574 4.534 3.960 0.000 0.000 0.340 80 G C -0.631 174.205 174.900 -0.106 0.000 1.171 80 G CA -0.625 44.423 45.100 -0.088 0.000 1.113 80 G HN 0.114 nan 8.290 nan 0.000 0.471 81 R N 1.303 121.678 120.500 -0.208 0.000 2.844 81 R HA 0.398 4.738 4.340 0.000 0.000 0.264 81 R C -1.467 174.702 176.300 -0.217 0.000 1.077 81 R CA -1.283 54.698 56.100 -0.199 0.000 0.953 81 R CB 1.127 31.285 30.300 -0.236 0.000 1.272 81 R HN 0.283 nan 8.270 nan 0.000 0.447 82 P HA -0.134 nan 4.420 nan 0.000 0.205 82 P C 1.037 178.245 177.300 -0.153 0.000 1.181 82 P CA 1.725 64.752 63.100 -0.122 0.000 0.933 82 P CB -0.279 31.376 31.700 -0.075 0.000 0.775 83 G N -0.680 108.030 108.800 -0.150 0.000 2.880 83 G HA2 0.211 4.171 3.960 0.000 0.000 0.209 83 G HA3 0.211 4.171 3.960 0.000 0.000 0.209 83 G C 0.735 175.467 174.900 -0.280 0.000 1.157 83 G CA 0.328 45.352 45.100 -0.127 0.000 0.779 83 G HN 0.588 nan 8.290 nan 0.000 0.539 84 A N 1.184 123.633 122.820 -0.618 0.000 2.507 84 A HA 0.507 4.827 4.320 0.000 0.000 0.281 84 A C 0.825 178.018 177.584 -0.651 0.000 1.154 84 A CA 0.612 51.909 52.037 -1.233 0.000 0.828 84 A CB -0.458 17.544 19.000 -1.663 0.000 1.069 84 A HN 0.820 nan 8.150 nan 0.000 0.522 85 S N 1.246 116.695 115.700 -0.418 0.000 2.732 85 S HA 0.521 4.991 4.470 0.000 0.000 0.293 85 S C 0.588 175.184 174.600 -0.007 0.000 1.159 85 S CA -0.088 58.013 58.200 -0.166 0.000 0.847 85 S CB 1.168 64.319 63.200 -0.083 0.000 1.169 85 S HN 0.487 nan 8.310 nan 0.000 0.501 86 V N 1.328 121.249 119.914 0.012 0.000 2.548 86 V HA 0.070 4.190 4.120 0.000 0.000 0.249 86 V C 2.565 178.707 176.094 0.080 0.000 1.055 86 V CA 2.368 64.707 62.300 0.065 0.000 1.065 86 V CB -1.271 30.564 31.823 0.021 0.000 0.681 86 V HN 1.044 nan 8.190 nan 0.000 0.462 87 G N -0.316 108.516 108.800 0.054 0.000 2.446 87 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 87 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 87 G C 1.766 176.722 174.900 0.093 0.000 1.168 87 G CA 0.622 45.757 45.100 0.058 0.000 0.771 87 G HN 0.275 nan 8.290 nan 0.000 0.551 88 R N -0.048 120.534 120.500 0.137 0.000 2.062 88 R HA 0.061 4.401 4.340 0.000 0.000 0.231 88 R C 2.617 179.077 176.300 0.267 0.000 1.136 88 R CA 1.049 57.285 56.100 0.227 0.000 0.948 88 R CB -1.366 29.133 30.300 0.333 0.000 0.845 88 R HN 0.399 nan 8.270 nan 0.000 0.430 89 L N 0.728 122.169 121.223 0.363 0.000 2.137 89 L HA -0.212 4.128 4.340 0.000 0.000 0.213 89 L C 1.914 178.845 176.870 0.100 0.000 1.085 89 L CA 1.563 56.535 54.840 0.221 0.000 0.760 89 L CB -0.349 41.855 42.059 0.242 0.000 0.893 89 L HN 0.110 nan 8.230 nan 0.000 0.434 90 L N -0.419 120.860 121.223 0.094 0.000 2.102 90 L HA -0.099 4.241 4.340 0.000 0.000 0.202 90 L C 2.495 179.390 176.870 0.042 0.000 1.076 90 L CA 1.938 56.807 54.840 0.049 0.000 0.761 90 L CB -1.038 41.045 42.059 0.040 0.000 0.921 90 L HN 0.567 nan 8.230 nan 0.000 0.444 91 E N -1.350 118.885 120.200 0.057 0.000 2.511 91 E HA -0.133 4.217 4.350 0.000 0.000 0.196 91 E C 2.028 178.655 176.600 0.045 0.000 1.066 91 E CA 0.535 56.962 56.400 0.046 0.000 0.871 91 E CB -0.208 29.521 29.700 0.049 0.000 0.863 91 E HN 0.439 nan 8.360 nan 0.000 0.520 92 L N 0.277 121.530 121.223 0.051 0.000 2.202 92 L HA 0.057 4.397 4.340 0.000 0.000 0.205 92 L C 2.284 179.157 176.870 0.005 0.000 1.083 92 L CA 0.370 55.227 54.840 0.029 0.000 0.790 92 L CB -0.037 42.034 42.059 0.020 0.000 0.942 92 L HN 0.275 nan 8.230 nan 0.000 0.452 93 L N -0.814 120.411 121.223 0.003 0.000 2.131 93 L HA -0.211 4.129 4.340 0.000 0.000 0.210 93 L C 2.469 179.338 176.870 -0.002 0.000 1.092 93 L CA 1.235 56.072 54.840 -0.005 0.000 0.759 93 L CB -0.528 41.525 42.059 -0.009 0.000 0.903 93 L HN 0.253 nan 8.230 nan 0.000 0.435 94 T N -0.619 113.938 114.554 0.004 0.000 2.812 94 T HA -0.190 4.160 4.350 0.000 0.000 0.264 94 T C 1.928 176.631 174.700 0.005 0.000 1.042 94 T CA 1.301 63.404 62.100 0.005 0.000 1.140 94 T CB 0.118 68.992 68.868 0.010 0.000 0.870 94 T HN 0.251 nan 8.240 nan 0.000 0.445 95 K N 0.722 121.127 120.400 0.007 0.000 1.985 95 K HA 0.005 4.325 4.320 0.000 0.000 0.210 95 K C 2.181 178.781 176.600 -0.001 0.000 1.047 95 K CA 1.224 57.514 56.287 0.005 0.000 0.932 95 K CB -0.363 32.142 32.500 0.009 0.000 0.716 95 K HN 0.270 nan 8.250 nan 0.000 0.439 96 L N 0.140 121.361 121.223 -0.004 0.000 2.263 96 L HA -0.110 4.230 4.340 0.000 0.000 0.216 96 L C 1.373 178.241 176.870 -0.004 0.000 1.111 96 L CA 1.177 56.012 54.840 -0.008 0.000 0.773 96 L CB -0.806 41.246 42.059 -0.011 0.000 0.906 96 L HN 0.796 nan 8.230 nan 0.000 0.439 97 G N -0.042 108.757 108.800 -0.001 0.000 2.160 97 G HA2 -0.300 3.660 3.960 0.000 0.000 0.251 97 G HA3 -0.300 3.660 3.960 0.000 0.000 0.251 97 G C 0.511 175.414 174.900 0.005 0.000 1.008 97 G CA -0.136 44.964 45.100 0.001 0.000 0.724 97 G HN 0.244 nan 8.290 nan 0.000 0.514 98 R N 0.841 121.344 120.500 0.005 0.000 4.860 98 R HA 0.078 4.418 4.340 0.000 0.000 0.191 98 R C 1.093 177.390 176.300 -0.005 0.000 1.936 98 R CA 0.028 56.136 56.100 0.014 0.000 1.609 98 R CB -0.445 29.868 30.300 0.022 0.000 1.392 98 R HN 0.463 nan 8.270 nan 0.000 0.844 99 D N 0.445 120.842 120.400 -0.004 0.000 2.311 99 D HA -0.182 4.458 4.640 0.000 0.000 0.212 99 D C 1.031 177.312 176.300 -0.031 0.000 0.972 99 D CA 0.911 54.900 54.000 -0.018 0.000 0.887 99 D CB 0.383 41.179 40.800 -0.006 0.000 0.915 99 D HN 0.346 nan 8.370 nan 0.000 0.497 100 D N 0.406 120.806 120.400 0.000 0.000 2.355 100 D HA -0.214 4.426 4.640 0.000 0.000 0.192 100 D C 2.174 178.360 176.300 -0.189 0.000 1.014 100 D CA 2.357 56.368 54.000 0.018 0.000 0.862 100 D CB -0.139 40.754 40.800 0.155 0.000 0.986 100 D HN 0.222 nan 8.370 nan 0.000 0.456 101 V N -1.543 118.213 119.914 -0.263 0.000 2.951 101 V HA 0.040 4.160 4.120 0.000 0.000 0.255 101 V C 2.397 178.344 176.094 -0.244 0.000 1.088 101 V CA 0.752 62.791 62.300 -0.436 0.000 1.109 101 V CB -0.625 30.984 31.823 -0.356 0.000 0.724 101 V HN 0.212 nan 8.190 nan 0.000 0.471 102 L N -0.373 120.768 121.223 -0.137 0.000 2.291 102 L HA 0.060 4.400 4.340 0.000 0.000 0.214 102 L C 1.624 178.446 176.870 -0.079 0.000 1.120 102 L CA 0.818 55.607 54.840 -0.086 0.000 0.799 102 L CB -0.212 41.818 42.059 -0.049 0.000 0.925 102 L HN 0.332 nan 8.230 nan 0.000 0.446 103 L N -0.622 120.547 121.223 -0.090 0.000 2.851 103 L HA 0.144 4.484 4.340 0.000 0.000 0.237 103 L C 1.141 177.962 176.870 -0.082 0.000 1.257 103 L CA 0.794 55.596 54.840 -0.064 0.000 1.061 103 L CB -0.376 41.659 42.059 -0.040 0.000 1.372 103 L HN 0.147 nan 8.230 nan 0.000 0.493 104 E N -1.784 118.344 120.200 -0.120 0.000 2.330 104 E HA 0.206 4.556 4.350 0.000 0.000 0.204 104 E C 1.170 177.694 176.600 -0.126 0.000 1.024 104 E CA 0.293 56.609 56.400 -0.140 0.000 1.545 104 E CB 0.534 30.069 29.700 -0.274 0.000 3.224 104 E HN 0.279 nan 8.360 nan 0.000 1.075 105 L N 0.161 121.301 121.223 -0.139 0.000 2.731 105 L HA 0.315 4.655 4.340 0.000 0.000 0.240 105 L C 2.031 178.867 176.870 -0.057 0.000 1.120 105 L CA 0.564 55.350 54.840 -0.091 0.000 0.913 105 L CB 0.391 42.389 42.059 -0.101 0.000 1.213 105 L HN 0.067 nan 8.230 nan 0.000 0.515 106 G N 2.269 111.035 108.800 -0.057 0.000 2.505 106 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 106 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 106 G C -0.297 174.591 174.900 -0.021 0.000 1.145 106 G CA 0.985 46.065 45.100 -0.034 0.000 0.761 106 G HN 0.307 nan 8.290 nan 0.000 0.571 107 P HA 0.005 nan 4.420 nan 0.000 0.213 107 P C 1.995 179.291 177.300 -0.008 0.000 1.170 107 P CA 1.410 64.503 63.100 -0.011 0.000 0.889 107 P CB -0.272 31.422 31.700 -0.011 0.000 0.782 108 S N -0.509 115.185 115.700 -0.011 0.000 2.440 108 S HA -0.054 4.416 4.470 0.000 0.000 0.238 108 S C 1.968 176.566 174.600 -0.004 0.000 1.010 108 S CA 0.859 59.056 58.200 -0.006 0.000 0.972 108 S CB -0.769 62.426 63.200 -0.009 0.000 0.774 108 S HN 0.153 nan 8.310 nan 0.000 0.501 109 I N 0.146 120.712 120.570 -0.007 0.000 2.731 109 I HA 0.054 4.224 4.170 0.000 0.000 0.260 109 I C 2.202 178.323 176.117 0.006 0.000 1.138 109 I CA 0.649 61.948 61.300 -0.002 0.000 1.461 109 I CB -0.116 37.881 38.000 -0.006 0.000 1.128 109 I HN 0.125 nan 8.210 nan 0.000 0.438 110 E N 1.176 121.379 120.200 0.006 0.000 2.516 110 E HA -0.192 4.158 4.350 0.000 0.000 0.199 110 E C 1.719 178.328 176.600 0.016 0.000 1.069 110 E CA 0.704 57.112 56.400 0.012 0.000 0.876 110 E CB 0.016 29.722 29.700 0.010 0.000 0.843 110 E HN 0.403 nan 8.360 nan 0.000 0.530 111 E N -0.731 119.477 120.200 0.013 0.000 2.251 111 E HA -0.054 4.296 4.350 0.000 0.000 0.194 111 E C 0.730 177.344 176.600 0.022 0.000 0.964 111 E CA 0.564 56.974 56.400 0.016 0.000 0.868 111 E CB 0.188 29.894 29.700 0.010 0.000 0.828 111 E HN 0.121 nan 8.360 nan 0.000 0.481 112 D N -0.816 119.596 120.400 0.019 0.000 2.347 112 D HA -0.022 4.618 4.640 0.000 0.000 0.213 112 D C 1.089 177.412 176.300 0.039 0.000 0.985 112 D CA 0.300 54.313 54.000 0.023 0.000 0.879 112 D CB 0.180 40.983 40.800 0.006 0.000 0.919 112 D HN 0.203 nan 8.370 nan 0.000 0.526 113 C N 0.419 119.746 119.300 0.044 0.000 2.464 113 C HA 0.028 4.488 4.460 0.000 0.000 0.278 113 C C 1.723 176.774 174.990 0.102 0.000 1.375 113 C CA 0.258 59.320 59.018 0.073 0.000 1.761 113 C CB -0.344 27.429 27.740 0.054 0.000 1.944 113 C HN 0.362 nan 8.230 nan 0.000 0.509 114 Q N 0.865 120.707 119.800 0.069 0.000 2.204 114 Q HA 0.034 4.374 4.340 0.000 0.000 0.209 114 Q C 1.597 177.630 176.000 0.056 0.000 0.861 114 Q CA 0.140 55.977 55.803 0.057 0.000 0.971 114 Q CB -0.097 28.663 28.738 0.036 0.000 1.095 114 Q HN 0.803 nan 8.270 nan 0.000 0.486 115 K N -1.334 119.113 120.400 0.079 0.000 2.354 115 K HA 0.008 4.328 4.320 0.000 0.000 0.194 115 K C 1.015 177.689 176.600 0.123 0.000 1.045 115 K CA 0.138 56.469 56.287 0.073 0.000 1.026 115 K CB 0.214 32.751 32.500 0.062 0.000 0.866 115 K HN 0.009 nan 8.250 nan 0.000 0.530 116 Y N 0.164 120.463 120.300 -0.001 0.000 2.535 116 Y HA 0.270 4.820 4.550 0.000 0.000 0.266 116 Y C 1.520 177.423 175.900 0.005 0.000 1.088 116 Y CA -0.345 57.756 58.100 0.001 0.000 1.285 116 Y CB 0.437 38.898 38.460 0.001 0.000 1.166 116 Y HN 0.032 nan 8.280 nan 0.000 0.525 117 I N 0.183 120.805 120.570 0.086 0.000 2.385 117 I HA 0.118 4.288 4.170 0.000 0.000 0.244 117 I C 2.040 178.146 176.117 -0.018 0.000 1.089 117 I CA 1.351 62.655 61.300 0.007 0.000 1.410 117 I CB -0.432 37.600 38.000 0.054 0.000 1.117 117 I HN 0.097 nan 8.210 nan 0.000 0.429 118 A N 0.049 122.875 122.820 0.009 0.000 2.265 118 A HA 0.552 4.872 4.320 0.000 0.000 0.213 118 A C 1.266 178.853 177.584 0.004 0.000 1.255 118 A CA 0.791 52.833 52.037 0.007 0.000 0.862 118 A CB -0.979 18.030 19.000 0.015 0.000 0.852 118 A HN 0.443 nan 8.150 nan 0.000 0.484 119 A N -1.544 121.267 122.820 -0.016 0.000 2.524 119 A HA 0.625 4.945 4.320 0.000 0.000 0.267 119 A C 0.511 178.064 177.584 -0.052 0.000 0.881 119 A CA 0.581 52.610 52.037 -0.013 0.000 1.077 119 A CB -0.160 18.824 19.000 -0.027 0.000 1.220 119 A HN 1.200 nan 8.150 nan 0.000 0.488 120 A N 0.038 122.804 122.820 -0.090 0.000 3.045 120 A HA 0.641 4.961 4.320 0.000 0.000 0.244 120 A C 0.136 177.664 177.584 -0.094 0.000 0.917 120 A CA 0.129 52.080 52.037 -0.144 0.000 1.075 120 A CB -0.286 18.511 19.000 -0.339 0.000 1.202 120 A HN 0.443 nan 8.150 nan 0.000 0.486 121 L N -1.792 119.404 121.223 -0.044 0.000 3.699 121 L HA 0.244 4.584 4.340 0.000 0.000 0.344 121 L C 1.403 178.260 176.870 -0.022 0.000 1.196 121 L CA 0.220 55.040 54.840 -0.034 0.000 1.202 121 L CB 0.452 42.495 42.059 -0.027 0.000 1.592 121 L HN 0.431 nan 8.230 nan 0.000 0.631 122 E N -0.934 119.266 120.200 -0.001 0.000 2.357 122 E HA 0.203 4.553 4.350 0.000 0.000 0.190 122 E C 0.291 176.867 176.600 -0.040 0.000 1.022 122 E CA -0.415 55.978 56.400 -0.012 0.000 1.068 122 E CB 0.424 30.149 29.700 0.043 0.000 1.465 122 E HN 0.264 nan 8.360 nan 0.000 0.503 123 H N 0.000 119.049 119.070 -0.035 0.000 2.539 123 H HA 0.000 4.556 4.556 0.000 0.000 0.296 123 H CA 0.000 56.029 56.048 -0.032 0.000 1.023 123 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 123 H HN 0.000 nan 8.280 nan 0.000 0.496