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 1vr9_1_B DATA FIRST_RESID 2 DATA SEQUENCE KVKKWVTQDF PXVEESATVR ECLHRXRQYQ TNECIVKDRE GHFRGVVNKE DATA SEQUENCE DLLDLDLDSS VFNKVSLPDF FVHEEDNITH ALLLFLEHQE PYLPVVDEEX DATA SEQUENCE RLKGAVSLHD FLEALIEALA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.767 176.600 0.279 0.000 0.988 2 K CA 0.000 56.396 56.287 0.182 0.000 0.838 2 K CB 0.000 32.567 32.500 0.112 0.000 1.064 3 V N 2.065 122.118 119.914 0.232 0.000 2.317 3 V HA -0.330 3.790 4.120 -0.001 0.000 0.251 3 V C 2.120 178.358 176.094 0.239 0.000 1.065 3 V CA 2.357 64.805 62.300 0.248 0.000 1.049 3 V CB -0.244 31.660 31.823 0.136 0.000 0.651 3 V HN 0.711 nan 8.190 nan 0.000 0.450 4 K N -0.151 120.338 120.400 0.148 0.000 2.160 4 K HA -0.263 4.056 4.320 -0.001 0.000 0.206 4 K C 2.272 178.910 176.600 0.064 0.000 1.047 4 K CA 1.617 57.959 56.287 0.091 0.000 0.930 4 K CB -0.166 32.370 32.500 0.060 0.000 0.720 4 K HN 0.356 nan 8.250 nan 0.000 0.450 5 K N -0.574 119.850 120.400 0.039 0.000 2.365 5 K HA -0.123 4.196 4.320 -0.001 0.000 0.199 5 K C 0.711 177.144 176.600 -0.279 0.000 1.045 5 K CA 0.893 57.087 56.287 -0.156 0.000 0.962 5 K CB 0.093 32.426 32.500 -0.278 0.000 0.759 5 K HN 0.241 nan 8.250 nan 0.000 0.469 6 W N 0.922 122.256 121.300 0.057 0.000 3.220 6 W HA 0.177 4.836 4.660 -0.002 0.000 0.328 6 W C 0.185 176.751 176.519 0.079 0.000 1.205 6 W CA -0.587 56.803 57.345 0.074 0.000 1.773 6 W CB 0.351 29.867 29.460 0.094 0.000 1.086 6 W HN -0.333 nan 8.180 nan 0.000 0.622 7 V N 1.620 121.657 119.914 0.205 0.000 2.637 7 V HA 0.162 4.281 4.120 -0.001 0.000 0.296 7 V C 0.668 176.851 176.094 0.148 0.000 1.046 7 V CA 0.451 62.838 62.300 0.144 0.000 1.066 7 V CB 0.989 32.862 31.823 0.084 0.000 0.968 7 V HN -0.092 nan 8.190 nan 0.000 0.483 8 T N 3.285 117.941 114.554 0.170 0.000 2.885 8 T HA 0.321 4.670 4.350 -0.001 0.000 0.285 8 T C 0.341 175.225 174.700 0.307 0.000 1.019 8 T CA -0.622 61.612 62.100 0.224 0.000 1.010 8 T CB 1.595 70.634 68.868 0.285 0.000 1.022 8 T HN 0.688 nan 8.240 nan 0.000 0.466 9 Q N 1.578 121.556 119.800 0.296 0.000 2.319 9 Q HA 0.165 4.504 4.340 -0.001 0.000 0.202 9 Q C -0.370 175.747 176.000 0.195 0.000 0.896 9 Q CA 0.120 56.121 55.803 0.329 0.000 0.942 9 Q CB 0.313 29.148 28.738 0.163 0.000 1.083 9 Q HN 0.549 nan 8.270 nan 0.000 0.510 10 D N 1.213 121.777 120.400 0.273 0.000 2.522 10 D HA 0.253 4.893 4.640 -0.001 0.000 0.218 10 D C -0.979 175.417 176.300 0.160 0.000 1.149 10 D CA -0.228 53.918 54.000 0.244 0.000 0.981 10 D CB -0.518 40.457 40.800 0.291 0.000 1.041 10 D HN -0.045 nan 8.370 nan 0.000 0.518 11 F N 0.551 120.204 119.950 -0.496 0.000 2.693 11 F HA 0.654 5.181 4.527 -0.001 0.000 0.309 11 F C -2.876 172.114 175.800 -1.350 0.000 1.129 11 F CA -2.032 55.251 58.000 -1.195 0.000 0.948 11 F CB 0.415 38.915 39.000 -0.834 0.000 1.315 11 F HN -0.170 nan 8.300 nan 0.000 0.447 15 E N 1.208 121.436 120.200 0.046 0.000 2.318 15 E HA 0.289 4.638 4.350 -0.001 0.000 0.265 15 E C 1.011 177.654 176.600 0.071 0.000 1.069 15 E CA 0.286 56.719 56.400 0.056 0.000 0.893 15 E CB 1.942 31.673 29.700 0.052 0.000 1.076 15 E HN 0.992 nan 8.360 nan 0.000 0.414 16 E N 1.303 121.555 120.200 0.088 0.000 2.333 16 E HA -0.083 4.267 4.350 -0.001 0.000 0.198 16 E C 0.721 177.468 176.600 0.244 0.000 1.007 16 E CA 0.838 57.311 56.400 0.122 0.000 0.845 16 E CB 0.100 29.853 29.700 0.088 0.000 0.766 16 E HN 0.152 nan 8.360 nan 0.000 0.507 17 S N 0.356 116.167 115.700 0.186 0.000 2.577 17 S HA 0.347 4.816 4.470 -0.001 0.000 0.219 17 S C 0.498 175.144 174.600 0.076 0.000 0.962 17 S CA -0.028 58.252 58.200 0.132 0.000 0.921 17 S CB 0.547 63.770 63.200 0.038 0.000 0.789 17 S HN 0.486 nan 8.310 nan 0.000 0.497 18 A N 2.620 125.486 122.820 0.077 0.000 2.466 18 A HA 0.411 4.730 4.320 -0.001 0.000 0.238 18 A C 0.988 178.605 177.584 0.054 0.000 1.074 18 A CA -0.167 51.903 52.037 0.055 0.000 0.774 18 A CB -0.128 18.906 19.000 0.055 0.000 1.015 18 A HN 0.422 nan 8.150 nan 0.000 0.498 19 T N -0.528 114.050 114.554 0.040 0.000 2.828 19 T HA 0.300 4.650 4.350 -0.001 0.000 0.290 19 T C 1.241 175.967 174.700 0.043 0.000 1.019 19 T CA -0.136 61.986 62.100 0.036 0.000 1.031 19 T CB 0.728 69.609 68.868 0.023 0.000 1.001 19 T HN 0.495 nan 8.240 nan 0.000 0.531 20 V N 1.498 121.436 119.914 0.040 0.000 2.332 20 V HA -0.180 3.940 4.120 -0.001 0.000 0.248 20 V C 3.014 179.136 176.094 0.047 0.000 1.055 20 V CA 2.294 64.620 62.300 0.042 0.000 1.038 20 V CB -1.048 30.797 31.823 0.036 0.000 0.651 20 V HN 0.949 nan 8.190 nan 0.000 0.450 21 R N 0.072 120.596 120.500 0.040 0.000 2.096 21 R HA -0.248 4.091 4.340 -0.001 0.000 0.240 21 R C 2.322 178.663 176.300 0.069 0.000 1.139 21 R CA 2.370 58.496 56.100 0.043 0.000 0.952 21 R CB -0.265 30.046 30.300 0.019 0.000 0.854 21 R HN 0.656 nan 8.270 nan 0.000 0.436 22 E N -0.384 119.852 120.200 0.061 0.000 2.077 22 E HA -0.234 4.116 4.350 -0.001 0.000 0.193 22 E C 2.212 178.884 176.600 0.121 0.000 0.989 22 E CA 1.276 57.730 56.400 0.088 0.000 0.800 22 E CB -0.271 29.465 29.700 0.060 0.000 0.746 22 E HN 0.412 nan 8.360 nan 0.000 0.452 23 C N 0.755 120.107 119.300 0.087 0.000 2.453 23 C HA -0.081 4.378 4.460 -0.001 0.000 0.277 23 C C 2.547 177.588 174.990 0.086 0.000 1.262 23 C CA 0.542 59.607 59.018 0.078 0.000 1.718 23 C CB -0.961 26.815 27.740 0.061 0.000 2.031 23 C HN 0.373 nan 8.230 nan 0.000 0.480 24 L N 0.020 121.296 121.223 0.089 0.000 2.083 24 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 24 L C 2.561 179.496 176.870 0.108 0.000 1.083 24 L CA 2.091 56.983 54.840 0.086 0.000 0.752 24 L CB -0.918 41.186 42.059 0.076 0.000 0.899 24 L HN 0.533 nan 8.230 nan 0.000 0.433 25 H N 0.039 119.132 119.070 0.038 0.000 2.321 25 H HA -0.017 4.538 4.556 -0.001 0.000 0.300 25 H C 1.418 176.779 175.328 0.055 0.000 1.087 25 H CA 0.914 56.983 56.048 0.036 0.000 1.319 25 H CB 0.232 30.009 29.762 0.024 0.000 1.379 25 H HN -0.010 nan 8.280 nan 0.000 0.501 29 Q N 0.268 119.957 119.800 -0.185 0.000 2.226 29 Q HA -0.007 4.333 4.340 -0.001 0.000 0.204 29 Q C 0.760 176.543 176.000 -0.363 0.000 0.975 29 Q CA 1.531 57.151 55.803 -0.304 0.000 0.866 29 Q CB -0.023 28.457 28.738 -0.430 0.000 0.915 29 Q HN 0.452 nan 8.270 nan 0.000 0.440 30 Y N 0.442 120.712 120.300 -0.050 0.000 2.555 30 Y HA 0.171 4.720 4.550 -0.001 0.000 0.259 30 Y C 0.041 175.981 175.900 0.068 0.000 1.179 30 Y CA -0.357 57.755 58.100 0.020 0.000 1.230 30 Y CB 0.303 38.772 38.460 0.016 0.000 1.146 30 Y HN 0.083 nan 8.280 nan 0.000 0.526 31 Q N 0.784 120.651 119.800 0.113 0.000 2.439 31 Q HA -0.241 4.099 4.340 -0.001 0.000 0.325 31 Q C 0.082 176.165 176.000 0.138 0.000 1.372 31 Q CA 1.160 57.019 55.803 0.093 0.000 0.909 31 Q CB -1.556 27.221 28.738 0.065 0.000 1.167 31 Q HN 0.403 nan 8.270 nan 0.000 0.418 32 T N -0.730 113.921 114.554 0.161 0.000 2.778 32 T HA 0.519 4.869 4.350 -0.001 0.000 0.293 32 T C -0.281 174.500 174.700 0.135 0.000 1.144 32 T CA -0.099 62.110 62.100 0.181 0.000 1.010 32 T CB 1.062 70.117 68.868 0.311 0.000 1.325 32 T HN 0.414 nan 8.240 nan 0.000 0.515 33 N N 0.603 119.381 118.700 0.130 0.000 2.238 33 N HA 0.229 4.969 4.740 -0.001 0.000 0.235 33 N C -0.288 175.281 175.510 0.098 0.000 1.209 33 N CA -0.433 52.674 53.050 0.094 0.000 0.879 33 N CB 0.596 39.124 38.487 0.068 0.000 1.136 33 N HN 0.680 nan 8.380 nan 0.000 0.517 34 E N -0.010 120.274 120.200 0.138 0.000 2.293 34 E HA 0.501 4.850 4.350 -0.001 0.000 0.270 34 E C -1.653 175.023 176.600 0.128 0.000 0.879 34 E CA -0.854 55.631 56.400 0.142 0.000 0.756 34 E CB 2.272 32.100 29.700 0.213 0.000 1.208 34 E HN 0.156 nan 8.360 nan 0.000 0.428 35 C N 5.816 125.177 119.300 0.102 0.000 2.482 35 C HA 0.548 5.008 4.460 -0.001 0.000 0.317 35 C C -0.279 174.783 174.990 0.121 0.000 1.197 35 C CA -0.582 58.485 59.018 0.081 0.000 1.432 35 C CB 0.082 27.857 27.740 0.059 0.000 2.062 35 C HN 0.729 nan 8.230 nan 0.000 0.471 36 I N 5.367 126.035 120.570 0.163 0.000 2.519 36 I HA 0.375 4.544 4.170 -0.001 0.000 0.287 36 I C -0.159 176.067 176.117 0.181 0.000 1.047 36 I CA 0.004 61.449 61.300 0.241 0.000 1.381 36 I CB 1.189 39.387 38.000 0.330 0.000 1.417 36 I HN 0.304 nan 8.210 nan 0.000 0.540 37 V N 6.443 126.443 119.914 0.143 0.000 2.555 37 V HA 0.430 4.550 4.120 -0.001 0.000 0.302 37 V C -0.116 176.001 176.094 0.039 0.000 1.038 37 V CA -0.727 61.603 62.300 0.051 0.000 0.887 37 V CB 1.707 33.510 31.823 -0.032 0.000 0.991 37 V HN 0.787 nan 8.190 nan 0.000 0.434 38 K N 1.786 122.223 120.400 0.060 0.000 2.395 38 K HA 0.766 5.086 4.320 -0.001 0.000 0.245 38 K C -1.092 175.536 176.600 0.048 0.000 1.017 38 K CA -0.888 55.437 56.287 0.062 0.000 0.852 38 K CB 2.132 34.697 32.500 0.109 0.000 1.311 38 K HN 0.607 nan 8.250 nan 0.000 0.452 39 D N 0.006 120.447 120.400 0.069 0.000 2.506 39 D HA 0.163 4.803 4.640 -0.001 0.000 0.272 39 D C 0.570 176.922 176.300 0.087 0.000 1.214 39 D CA -0.542 53.511 54.000 0.088 0.000 1.067 39 D CB 0.689 41.553 40.800 0.107 0.000 1.117 39 D HN 0.608 nan 8.370 nan 0.000 0.578 40 R N -0.993 119.560 120.500 0.088 0.000 2.189 40 R HA -0.016 4.324 4.340 -0.001 0.000 0.223 40 R C 1.261 177.593 176.300 0.054 0.000 1.092 40 R CA 0.745 56.883 56.100 0.063 0.000 0.989 40 R CB 0.033 30.366 30.300 0.055 0.000 0.876 40 R HN 0.464 nan 8.270 nan 0.000 0.457 41 E N -0.573 119.678 120.200 0.085 0.000 2.502 41 E HA 0.030 4.380 4.350 -0.001 0.000 0.194 41 E C 1.038 177.583 176.600 -0.090 0.000 1.062 41 E CA 0.687 57.109 56.400 0.038 0.000 0.867 41 E CB 0.785 30.576 29.700 0.152 0.000 0.888 41 E HN 0.527 nan 8.360 nan 0.000 0.510 42 G N 1.317 110.095 108.800 -0.037 0.000 2.176 42 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.232 42 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.232 42 G C -0.064 174.790 174.900 -0.075 0.000 0.986 42 G CA 0.052 45.114 45.100 -0.062 0.000 0.643 42 G HN 0.398 nan 8.290 nan 0.000 0.522 43 H N -0.511 118.576 119.070 0.028 0.000 2.764 43 H HA 0.442 4.997 4.556 -0.001 0.000 0.341 43 H C 0.442 175.800 175.328 0.050 0.000 1.072 43 H CA 0.048 56.110 56.048 0.023 0.000 1.444 43 H CB 0.527 30.284 29.762 -0.008 0.000 1.458 43 H HN 0.223 nan 8.280 nan 0.000 0.572 44 F N 3.208 123.174 119.950 0.027 0.000 2.578 44 F HA 0.040 4.566 4.527 -0.001 0.000 0.381 44 F C 0.829 176.620 175.800 -0.014 0.000 1.069 44 F CA 0.010 57.997 58.000 -0.022 0.000 1.231 44 F CB 0.477 39.408 39.000 -0.115 0.000 1.086 44 F HN 0.514 nan 8.300 nan 0.000 0.564 45 R N 3.370 123.415 120.500 -0.759 0.000 2.221 45 R HA 0.395 4.735 4.340 -0.001 0.000 0.195 45 R C 0.733 176.496 176.300 -0.894 0.000 0.956 45 R CA 0.534 56.234 56.100 -0.667 0.000 1.064 45 R CB 0.322 30.423 30.300 -0.332 0.000 1.049 45 R HN 0.940 nan 8.270 nan 0.000 0.534 46 G N 0.120 108.183 108.800 -1.228 0.000 2.332 46 G HA2 0.078 4.038 3.960 -0.001 0.000 0.265 46 G HA3 0.078 4.038 3.960 -0.001 0.000 0.265 46 G C -1.490 173.359 174.900 -0.085 0.000 1.329 46 G CA -0.239 44.525 45.100 -0.559 0.000 0.949 46 G HN 0.156 nan 8.290 nan 0.000 0.476 47 V N -2.495 117.438 119.914 0.031 0.000 2.962 47 V HA 0.914 5.034 4.120 -0.001 0.000 0.313 47 V C -0.476 175.626 176.094 0.013 0.000 1.099 47 V CA -1.028 61.325 62.300 0.087 0.000 0.971 47 V CB 1.659 33.571 31.823 0.149 0.000 1.028 47 V HN 1.224 nan 8.190 nan 0.000 0.430 48 V N 3.526 123.457 119.914 0.029 0.000 2.435 48 V HA 0.516 4.636 4.120 -0.001 0.000 0.290 48 V C -0.172 175.936 176.094 0.023 0.000 1.030 48 V CA -0.594 61.713 62.300 0.012 0.000 0.881 48 V CB 1.535 33.370 31.823 0.019 0.000 0.983 48 V HN 0.987 nan 8.190 nan 0.000 0.445 49 N N 3.529 122.232 118.700 0.005 0.000 2.456 49 N HA 0.232 4.971 4.740 -0.001 0.000 0.288 49 N C 0.856 176.379 175.510 0.021 0.000 1.059 49 N CA -0.478 52.579 53.050 0.012 0.000 0.946 49 N CB 2.241 40.722 38.487 -0.010 0.000 1.150 49 N HN 0.621 nan 8.380 nan 0.000 0.479 50 K N 2.325 122.745 120.400 0.033 0.000 2.074 50 K HA -0.226 4.093 4.320 -0.001 0.000 0.209 50 K C 1.595 178.210 176.600 0.026 0.000 1.048 50 K CA 1.613 57.921 56.287 0.035 0.000 0.926 50 K CB 0.124 32.650 32.500 0.043 0.000 0.713 50 K HN 0.680 nan 8.250 nan 0.000 0.444 51 E N 0.210 120.422 120.200 0.020 0.000 2.130 51 E HA -0.251 4.098 4.350 -0.001 0.000 0.196 51 E C 1.069 177.676 176.600 0.012 0.000 0.998 51 E CA 1.799 58.208 56.400 0.015 0.000 0.806 51 E CB -0.316 29.390 29.700 0.010 0.000 0.738 51 E HN 0.298 nan 8.360 nan 0.000 0.459 52 D N 0.576 120.981 120.400 0.009 0.000 2.310 52 D HA -0.019 4.621 4.640 -0.001 0.000 0.212 52 D C 1.697 178.004 176.300 0.012 0.000 0.965 52 D CA 0.690 54.693 54.000 0.006 0.000 0.879 52 D CB 0.060 40.859 40.800 -0.002 0.000 0.921 52 D HN 0.317 nan 8.370 nan 0.000 0.510 53 L N -0.065 121.168 121.223 0.018 0.000 2.607 53 L HA 0.162 4.501 4.340 -0.001 0.000 0.228 53 L C 1.896 178.779 176.870 0.021 0.000 1.123 53 L CA -0.010 54.843 54.840 0.022 0.000 0.890 53 L CB 0.054 42.130 42.059 0.029 0.000 1.103 53 L HN 0.003 nan 8.230 nan 0.000 0.468 54 L N -0.288 120.946 121.223 0.019 0.000 2.083 54 L HA -0.145 4.195 4.340 -0.001 0.000 0.209 54 L C 1.102 177.982 176.870 0.016 0.000 1.083 54 L CA 1.118 55.968 54.840 0.018 0.000 0.752 54 L CB -0.344 41.725 42.059 0.016 0.000 0.899 54 L HN 0.275 nan 8.230 nan 0.000 0.433 55 D N 0.286 120.695 120.400 0.015 0.000 2.395 55 D HA 0.274 4.914 4.640 -0.001 0.000 0.226 55 D C 0.205 176.514 176.300 0.014 0.000 1.146 55 D CA 0.297 54.305 54.000 0.013 0.000 0.830 55 D CB 0.365 41.172 40.800 0.011 0.000 0.958 55 D HN 0.210 nan 8.370 nan 0.000 0.501 56 L N 0.526 121.758 121.223 0.017 0.000 2.329 56 L HA 0.261 4.600 4.340 -0.001 0.000 0.279 56 L C 0.557 177.438 176.870 0.018 0.000 1.014 56 L CA -1.056 53.795 54.840 0.018 0.000 0.814 56 L CB 1.962 44.034 42.059 0.022 0.000 1.257 56 L HN -0.188 nan 8.230 nan 0.000 0.424 57 D N 2.092 122.502 120.400 0.016 0.000 2.488 57 D HA -0.017 4.622 4.640 -0.001 0.000 0.238 57 D C 1.005 177.315 176.300 0.016 0.000 1.138 57 D CA 0.273 54.281 54.000 0.014 0.000 0.873 57 D CB 1.263 42.069 40.800 0.011 0.000 1.183 57 D HN 0.436 nan 8.370 nan 0.000 0.458 58 L N 2.872 124.105 121.223 0.015 0.000 2.191 58 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 58 L C 1.673 178.553 176.870 0.016 0.000 1.103 58 L CA 0.904 55.754 54.840 0.018 0.000 0.769 58 L CB -0.159 41.909 42.059 0.015 0.000 0.908 58 L HN 0.414 nan 8.230 nan 0.000 0.438 59 D N -0.553 119.854 120.400 0.011 0.000 2.347 59 D HA -0.014 4.625 4.640 -0.001 0.000 0.213 59 D C 1.296 177.602 176.300 0.010 0.000 0.985 59 D CA 0.421 54.425 54.000 0.008 0.000 0.879 59 D CB 0.070 40.872 40.800 0.003 0.000 0.919 59 D HN 0.330 nan 8.370 nan 0.000 0.526 60 S N -0.405 115.304 115.700 0.015 0.000 2.608 60 S HA 0.215 4.684 4.470 -0.001 0.000 0.261 60 S C 0.421 175.039 174.600 0.030 0.000 1.314 60 S CA -0.703 57.509 58.200 0.020 0.000 0.992 60 S CB 1.842 65.055 63.200 0.023 0.000 0.935 60 S HN -0.030 nan 8.310 nan 0.000 0.564 61 S N -0.542 115.182 115.700 0.041 0.000 2.617 61 S HA 0.342 4.811 4.470 -0.001 0.000 0.283 61 S C 0.827 175.480 174.600 0.089 0.000 1.189 61 S CA -0.395 57.844 58.200 0.066 0.000 1.036 61 S CB 0.912 64.156 63.200 0.074 0.000 1.014 61 S HN 1.410 nan 8.310 nan 0.000 0.522 62 V N 3.430 123.403 119.914 0.099 0.000 3.623 62 V HA 0.238 4.357 4.120 -0.001 0.000 0.271 62 V C 1.478 177.632 176.094 0.100 0.000 1.248 62 V CA 0.591 62.940 62.300 0.082 0.000 1.156 62 V CB -1.501 30.355 31.823 0.055 0.000 0.870 62 V HN 0.843 nan 8.190 nan 0.000 0.453 63 F N 3.053 122.997 119.950 -0.009 0.000 2.115 63 F HA -0.184 4.343 4.527 -0.001 0.000 0.300 63 F C 1.985 177.773 175.800 -0.019 0.000 1.092 63 F CA 2.336 60.327 58.000 -0.015 0.000 1.245 63 F CB -0.150 38.843 39.000 -0.012 0.000 0.995 63 F HN 0.313 nan 8.300 nan 0.000 0.481 64 N N -0.324 118.418 118.700 0.070 0.000 2.280 64 N HA -0.002 4.738 4.740 -0.001 0.000 0.192 64 N C 0.887 176.369 175.510 -0.046 0.000 1.109 64 N CA 0.299 53.335 53.050 -0.024 0.000 0.855 64 N CB 0.076 38.601 38.487 0.063 0.000 0.974 64 N HN 0.230 nan 8.380 nan 0.000 0.482 65 K N 0.278 120.657 120.400 -0.037 0.000 2.358 65 K HA 0.230 4.549 4.320 -0.001 0.000 0.197 65 K C 0.272 176.839 176.600 -0.054 0.000 1.025 65 K CA -0.167 56.102 56.287 -0.029 0.000 1.104 65 K CB 0.490 32.990 32.500 -0.001 0.000 0.855 65 K HN -0.080 nan 8.250 nan 0.000 0.531 66 V N 2.249 122.105 119.914 -0.097 0.000 2.649 66 V HA 0.183 4.303 4.120 -0.001 0.000 0.292 66 V C 0.683 176.713 176.094 -0.107 0.000 1.055 66 V CA -0.270 61.965 62.300 -0.110 0.000 1.023 66 V CB 1.364 33.085 31.823 -0.170 0.000 0.992 66 V HN 0.366 nan 8.190 nan 0.000 0.480 67 S N 3.361 119.005 115.700 -0.093 0.000 2.740 67 S HA 0.743 5.213 4.470 -0.001 0.000 0.300 67 S C -0.382 174.167 174.600 -0.085 0.000 1.147 67 S CA -0.896 57.249 58.200 -0.092 0.000 0.871 67 S CB 1.403 64.547 63.200 -0.094 0.000 1.173 67 S HN 0.740 nan 8.310 nan 0.000 0.510 68 L N -0.297 120.871 121.223 -0.092 0.000 3.677 68 L HA -0.094 4.246 4.340 -0.001 0.000 0.464 68 L C -1.632 175.308 176.870 0.116 0.000 1.278 68 L CA 0.021 54.828 54.840 -0.056 0.000 0.806 68 L CB -1.583 40.367 42.059 -0.181 0.000 1.610 68 L HN 0.658 nan 8.230 nan 0.000 0.867 69 P HA -0.105 nan 4.420 nan 0.000 0.230 69 P C 0.679 178.217 177.300 0.396 0.000 1.158 69 P CA 1.039 64.194 63.100 0.092 0.000 0.769 69 P CB 0.224 31.926 31.700 0.003 0.000 0.807 70 D N -1.321 119.301 120.400 0.370 0.000 2.363 70 D HA 0.050 4.689 4.640 -0.001 0.000 0.214 70 D C -0.091 176.326 176.300 0.195 0.000 1.093 70 D CA -0.216 54.011 54.000 0.377 0.000 0.837 70 D CB -0.246 40.663 40.800 0.182 0.000 0.948 70 D HN 0.151 nan 8.370 nan 0.000 0.507 71 F N 3.070 123.138 119.950 0.196 0.000 2.451 71 F HA 0.281 4.807 4.527 -0.001 0.000 0.356 71 F C -0.866 174.892 175.800 -0.071 0.000 1.178 71 F CA -1.074 56.921 58.000 -0.008 0.000 1.210 71 F CB -0.645 38.361 39.000 0.010 0.000 1.504 71 F HN -0.232 nan 8.300 nan 0.000 0.598 72 F N 3.561 123.198 119.950 -0.521 0.000 2.741 72 F HA 0.724 5.251 4.527 -0.001 0.000 0.311 72 F C -1.790 173.706 175.800 -0.506 0.000 1.149 72 F CA -1.631 55.950 58.000 -0.699 0.000 0.930 72 F CB 0.585 39.147 39.000 -0.730 0.000 1.312 72 F HN 0.117 nan 8.300 nan 0.000 0.450 73 V N -1.493 118.265 119.914 -0.260 0.000 3.102 73 V HA 0.693 4.813 4.120 -0.001 0.000 0.312 73 V C -1.211 174.880 176.094 -0.005 0.000 1.135 73 V CA -0.874 61.378 62.300 -0.080 0.000 1.022 73 V CB 1.674 33.421 31.823 -0.128 0.000 1.056 73 V HN 1.009 nan 8.190 nan 0.000 0.436 74 H N 0.207 119.339 119.070 0.104 0.000 2.482 74 H HA 0.432 4.987 4.556 -0.001 0.000 0.344 74 H C 0.958 176.302 175.328 0.027 0.000 1.151 74 H CA 0.212 56.295 56.048 0.059 0.000 1.300 74 H CB 1.595 31.391 29.762 0.057 0.000 1.494 74 H HN 0.830 nan 8.280 nan 0.000 0.542 75 E N 1.131 121.412 120.200 0.135 0.000 2.130 75 E HA -0.189 4.161 4.350 -0.001 0.000 0.196 75 E C 0.873 177.532 176.600 0.098 0.000 0.998 75 E CA 1.069 57.522 56.400 0.088 0.000 0.806 75 E CB 0.207 29.947 29.700 0.065 0.000 0.738 75 E HN 0.558 nan 8.360 nan 0.000 0.459 76 E N 0.950 121.212 120.200 0.103 0.000 2.479 76 E HA 0.012 4.361 4.350 -0.001 0.000 0.193 76 E C -0.265 176.370 176.600 0.057 0.000 1.049 76 E CA 0.174 56.613 56.400 0.064 0.000 0.870 76 E CB 0.052 29.771 29.700 0.031 0.000 0.944 76 E HN 0.214 nan 8.360 nan 0.000 0.492 77 D N 1.411 121.862 120.400 0.084 0.000 2.382 77 D HA -0.012 4.628 4.640 -0.001 0.000 0.240 77 D C 0.465 176.820 176.300 0.092 0.000 1.146 77 D CA 0.094 54.132 54.000 0.064 0.000 0.897 77 D CB 0.453 41.322 40.800 0.114 0.000 1.197 77 D HN -0.151 nan 8.370 nan 0.000 0.432 78 N N 1.246 119.995 118.700 0.082 0.000 2.483 78 N HA -0.058 4.681 4.740 -0.001 0.000 0.264 78 N C 1.117 176.709 175.510 0.137 0.000 1.197 78 N CA -0.309 52.804 53.050 0.105 0.000 0.927 78 N CB 0.796 39.332 38.487 0.082 0.000 1.065 78 N HN 0.320 nan 8.380 nan 0.000 0.461 79 I N 3.712 124.364 120.570 0.138 0.000 2.399 79 I HA -0.277 3.893 4.170 -0.001 0.000 0.254 79 I C 2.220 178.426 176.117 0.149 0.000 1.146 79 I CA 1.706 63.071 61.300 0.109 0.000 1.412 79 I CB -0.600 37.384 38.000 -0.027 0.000 1.076 79 I HN 0.744 nan 8.210 nan 0.000 0.432 80 T N -2.781 111.851 114.554 0.129 0.000 2.881 80 T HA -0.284 4.066 4.350 -0.001 0.000 0.270 80 T C 1.972 176.762 174.700 0.151 0.000 1.068 80 T CA 1.675 63.866 62.100 0.152 0.000 1.131 80 T CB -0.887 68.033 68.868 0.088 0.000 0.871 80 T HN 0.562 nan 8.240 nan 0.000 0.479 81 H N 2.115 121.201 119.070 0.027 0.000 2.421 81 H HA 0.240 4.795 4.556 -0.001 0.000 0.298 81 H C 2.308 177.570 175.328 -0.111 0.000 1.087 81 H CA 1.168 57.196 56.048 -0.033 0.000 1.330 81 H CB -0.784 28.953 29.762 -0.041 0.000 1.388 81 H HN 0.447 nan 8.280 nan 0.000 0.526 82 A N 0.541 123.217 122.820 -0.240 0.000 2.032 82 A HA -0.152 4.168 4.320 -0.001 0.000 0.221 82 A C 2.361 179.599 177.584 -0.575 0.000 1.165 82 A CA 1.517 53.245 52.037 -0.515 0.000 0.645 82 A CB -0.930 17.817 19.000 -0.422 0.000 0.807 82 A HN 0.492 nan 8.150 nan 0.000 0.453 83 L N -0.933 120.163 121.223 -0.211 0.000 2.079 83 L HA -0.138 4.201 4.340 -0.001 0.000 0.210 83 L C 2.202 179.012 176.870 -0.100 0.000 1.081 83 L CA 1.983 56.825 54.840 0.004 0.000 0.752 83 L CB -0.563 41.650 42.059 0.257 0.000 0.896 83 L HN 0.359 nan 8.230 nan 0.000 0.433 84 L N -1.368 119.736 121.223 -0.198 0.000 2.093 84 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 84 L C 2.228 178.954 176.870 -0.239 0.000 1.085 84 L CA 1.530 56.252 54.840 -0.196 0.000 0.755 84 L CB -0.475 41.445 42.059 -0.231 0.000 0.904 84 L HN 0.211 nan 8.230 nan 0.000 0.435 85 L N -1.727 119.254 121.223 -0.403 0.000 2.044 85 L HA -0.154 4.185 4.340 -0.001 0.000 0.205 85 L C 2.509 179.301 176.870 -0.129 0.000 1.075 85 L CA 1.663 56.286 54.840 -0.361 0.000 0.747 85 L CB -1.396 40.230 42.059 -0.721 0.000 0.903 85 L HN 0.222 nan 8.230 nan 0.000 0.435 86 F N -0.124 119.726 119.950 -0.166 0.000 2.293 86 F HA -0.181 4.345 4.527 -0.001 0.000 0.300 86 F C 2.338 178.098 175.800 -0.067 0.000 1.086 86 F CA 0.601 58.550 58.000 -0.085 0.000 1.375 86 F CB -0.772 38.061 39.000 -0.279 0.000 1.045 86 F HN -0.001 nan 8.300 nan 0.000 0.516 87 L N 0.277 121.541 121.223 0.069 0.000 2.046 87 L HA -0.170 4.170 4.340 -0.001 0.000 0.208 87 L C 2.131 178.955 176.870 -0.076 0.000 1.077 87 L CA 1.828 56.669 54.840 0.002 0.000 0.747 87 L CB -0.658 41.389 42.059 -0.020 0.000 0.896 87 L HN 0.112 nan 8.230 nan 0.000 0.432 88 E N -1.292 118.830 120.200 -0.131 0.000 2.051 88 E HA -0.105 4.245 4.350 -0.001 0.000 0.192 88 E C -0.086 176.107 176.600 -0.678 0.000 0.991 88 E CA 1.036 57.218 56.400 -0.363 0.000 0.799 88 E CB 0.014 29.536 29.700 -0.297 0.000 0.748 88 E HN 0.529 nan 8.360 nan 0.000 0.449 89 H N -0.324 118.729 119.070 -0.027 0.000 3.096 89 H HA 0.196 4.752 4.556 -0.001 0.000 0.335 89 H C -0.972 174.343 175.328 -0.021 0.000 0.990 89 H CA -0.384 55.561 56.048 -0.172 0.000 1.393 89 H CB 1.210 30.608 29.762 -0.606 0.000 1.742 89 H HN -0.028 nan 8.280 nan 0.000 0.501 90 Q N 1.924 121.791 119.800 0.111 0.000 3.247 90 Q HA 0.129 4.468 4.340 -0.001 0.000 0.326 90 Q C 0.159 176.238 176.000 0.132 0.000 1.402 90 Q CA -0.162 55.737 55.803 0.159 0.000 0.994 90 Q CB 0.376 29.149 28.738 0.059 0.000 1.647 90 Q HN 0.367 nan 8.270 nan 0.000 0.523 91 E N 1.326 121.650 120.200 0.207 0.000 2.349 91 E HA 0.063 4.413 4.350 -0.001 0.000 0.265 91 E C -1.516 175.238 176.600 0.257 0.000 1.064 91 E CA -1.959 54.549 56.400 0.181 0.000 0.886 91 E CB 0.649 30.429 29.700 0.134 0.000 1.036 91 E HN 0.159 nan 8.360 nan 0.000 0.413 92 P HA -0.085 nan 4.420 nan 0.000 0.223 92 P C -0.425 176.659 177.300 -0.360 0.000 1.151 92 P CA 1.189 64.209 63.100 -0.134 0.000 0.787 92 P CB 0.217 31.828 31.700 -0.150 0.000 0.788 93 Y N -0.527 119.937 120.300 0.273 0.000 2.354 93 Y HA 0.428 4.978 4.550 -0.001 0.000 0.330 93 Y C -0.143 175.866 175.900 0.181 0.000 1.011 93 Y CA -1.297 56.919 58.100 0.195 0.000 1.099 93 Y CB 1.672 40.189 38.460 0.095 0.000 1.179 93 Y HN -0.295 nan 8.280 nan 0.000 0.442 94 L N 6.824 128.113 121.223 0.110 0.000 2.265 94 L HA 0.673 5.012 4.340 -0.001 0.000 0.289 94 L C -2.780 173.836 176.870 -0.423 0.000 1.033 94 L CA -2.581 52.022 54.840 -0.395 0.000 0.814 94 L CB 0.845 42.412 42.059 -0.819 0.000 1.203 94 L HN 0.266 nan 8.230 nan 0.000 0.423 95 P HA 0.055 nan 4.420 nan 0.000 0.264 95 P C -1.126 175.860 177.300 -0.523 0.000 1.183 95 P CA 0.103 62.866 63.100 -0.561 0.000 0.763 95 P CB 0.635 31.795 31.700 -0.901 0.000 0.807 96 V N 4.514 124.183 119.914 -0.408 0.000 2.448 96 V HA 0.461 4.580 4.120 -0.001 0.000 0.295 96 V C 0.478 176.414 176.094 -0.262 0.000 1.025 96 V CA -0.572 61.561 62.300 -0.279 0.000 0.859 96 V CB 1.782 33.502 31.823 -0.172 0.000 0.988 96 V HN 0.425 nan 8.190 nan 0.000 0.431 97 V N 1.126 120.873 119.914 -0.278 0.000 3.046 97 V HA 0.863 4.982 4.120 -0.001 0.000 0.316 97 V C -0.512 175.492 176.094 -0.151 0.000 1.104 97 V CA -0.783 61.352 62.300 -0.274 0.000 1.006 97 V CB 2.117 33.658 31.823 -0.471 0.000 1.058 97 V HN 0.825 nan 8.190 nan 0.000 0.440 98 D N 0.086 120.449 120.400 -0.062 0.000 2.539 98 D HA 0.289 4.928 4.640 -0.001 0.000 0.276 98 D C 0.702 177.097 176.300 0.158 0.000 1.206 98 D CA -0.293 53.744 54.000 0.062 0.000 1.081 98 D CB 0.670 41.486 40.800 0.027 0.000 1.142 98 D HN 0.647 nan 8.370 nan 0.000 0.595 99 E N -0.892 119.399 120.200 0.153 0.000 2.268 99 E HA -0.064 4.285 4.350 -0.001 0.000 0.195 99 E C -0.006 176.664 176.600 0.116 0.000 0.995 99 E CA 0.807 57.295 56.400 0.147 0.000 0.836 99 E CB 0.113 29.846 29.700 0.056 0.000 0.763 99 E HN 0.383 nan 8.360 nan 0.000 0.491 103 L N 3.430 124.653 121.223 0.001 0.000 2.462 103 L HA 0.118 4.458 4.340 -0.001 0.000 0.272 103 L C 0.461 177.337 176.870 0.009 0.000 1.166 103 L CA 0.840 55.687 54.840 0.012 0.000 0.880 103 L CB 0.430 42.560 42.059 0.118 0.000 1.142 103 L HN 0.529 nan 8.230 nan 0.000 0.473 104 K N 3.610 123.995 120.400 -0.025 0.000 2.373 104 K HA 0.520 4.840 4.320 -0.001 0.000 0.200 104 K C 0.496 177.115 176.600 0.032 0.000 1.054 104 K CA 0.554 56.846 56.287 0.007 0.000 1.065 104 K CB 0.883 33.377 32.500 -0.010 0.000 0.886 104 K HN 0.834 nan 8.250 nan 0.000 0.546 105 G N 0.237 109.018 108.800 -0.033 0.000 2.356 105 G HA2 0.436 4.396 3.960 -0.001 0.000 0.266 105 G HA3 0.436 4.396 3.960 -0.001 0.000 0.266 105 G C -1.746 172.823 174.900 -0.552 0.000 1.312 105 G CA -0.260 44.776 45.100 -0.108 0.000 0.922 105 G HN 0.214 nan 8.290 nan 0.000 0.480 106 A N -1.555 120.905 122.820 -0.601 0.000 2.566 106 A HA 0.847 5.166 4.320 -0.001 0.000 0.292 106 A C -1.214 176.303 177.584 -0.111 0.000 1.112 106 A CA -0.395 51.344 52.037 -0.497 0.000 0.707 106 A CB 1.884 20.417 19.000 -0.778 0.000 1.302 106 A HN 1.714 nan 8.150 nan 0.000 0.409 107 V N 2.281 122.180 119.914 -0.025 0.000 2.347 107 V HA 0.474 4.593 4.120 -0.001 0.000 0.280 107 V C 0.740 176.971 176.094 0.229 0.000 1.021 107 V CA -0.136 62.249 62.300 0.142 0.000 0.847 107 V CB 1.193 33.099 31.823 0.138 0.000 0.990 107 V HN 1.100 nan 8.190 nan 0.000 0.444 108 S N 4.988 120.834 115.700 0.244 0.000 2.576 108 S HA 0.206 4.676 4.470 -0.001 0.000 0.276 108 S C 0.959 175.603 174.600 0.073 0.000 1.339 108 S CA -0.425 57.829 58.200 0.090 0.000 1.039 108 S CB 1.077 64.323 63.200 0.077 0.000 0.902 108 S HN 0.608 nan 8.310 nan 0.000 0.516 109 L N 2.193 123.341 121.223 -0.125 0.000 2.079 109 L HA -0.130 4.209 4.340 -0.001 0.000 0.210 109 L C 2.476 179.252 176.870 -0.157 0.000 1.081 109 L CA 2.242 56.844 54.840 -0.397 0.000 0.752 109 L CB -1.330 40.423 42.059 -0.509 0.000 0.896 109 L HN 1.067 nan 8.230 nan 0.000 0.433 110 H N -0.479 118.510 119.070 -0.135 0.000 2.289 110 H HA -0.193 4.363 4.556 -0.000 0.000 0.296 110 H C 1.581 176.902 175.328 -0.012 0.000 1.091 110 H CA 2.273 58.283 56.048 -0.064 0.000 1.274 110 H CB 0.010 29.756 29.762 -0.026 0.000 1.364 110 H HN 0.379 nan 8.280 nan 0.000 0.490 111 D N 0.073 120.527 120.400 0.090 0.000 2.144 111 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 111 D C 2.097 178.356 176.300 -0.068 0.000 0.984 111 D CA 0.716 54.789 54.000 0.121 0.000 0.834 111 D CB -0.800 40.219 40.800 0.365 0.000 0.955 111 D HN 0.348 nan 8.370 nan 0.000 0.465 112 F N 1.374 121.197 119.950 -0.211 0.000 2.126 112 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 112 F C 1.986 177.553 175.800 -0.388 0.000 1.096 112 F CA 1.137 58.935 58.000 -0.336 0.000 1.255 112 F CB -0.334 38.550 39.000 -0.193 0.000 0.997 112 F HN -0.101 nan 8.300 nan 0.000 0.479 113 L N 0.013 120.972 121.223 -0.440 0.000 2.083 113 L HA -0.209 4.131 4.340 -0.001 0.000 0.209 113 L C 2.500 179.090 176.870 -0.467 0.000 1.083 113 L CA 1.802 56.342 54.840 -0.499 0.000 0.752 113 L CB -0.855 41.017 42.059 -0.311 0.000 0.899 113 L HN 0.218 nan 8.230 nan 0.000 0.433 114 E N 0.312 120.263 120.200 -0.415 0.000 2.118 114 E HA -0.254 4.096 4.350 -0.001 0.000 0.195 114 E C 2.214 178.627 176.600 -0.312 0.000 0.992 114 E CA 1.225 57.464 56.400 -0.269 0.000 0.804 114 E CB 0.008 29.642 29.700 -0.109 0.000 0.741 114 E HN 0.481 nan 8.360 nan 0.000 0.458 115 A N 0.494 122.880 122.820 -0.722 0.000 1.969 115 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 115 A C 2.097 179.334 177.584 -0.579 0.000 1.169 115 A CA 0.780 52.250 52.037 -0.945 0.000 0.635 115 A CB -0.433 17.541 19.000 -1.710 0.000 0.810 115 A HN 0.274 nan 8.150 nan 0.000 0.445 116 L N -0.659 120.165 121.223 -0.665 0.000 2.141 116 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 116 L C 2.330 179.031 176.870 -0.282 0.000 1.094 116 L CA 0.808 55.350 54.840 -0.497 0.000 0.763 116 L CB -0.397 41.306 42.059 -0.595 0.000 0.908 116 L HN 0.383 nan 8.230 nan 0.000 0.437 117 I N -0.576 119.848 120.570 -0.243 0.000 2.179 117 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 117 I C 1.617 177.681 176.117 -0.088 0.000 1.088 117 I CA 0.678 61.894 61.300 -0.140 0.000 1.357 117 I CB -0.128 37.804 38.000 -0.113 0.000 1.051 117 I HN 0.279 nan 8.210 nan 0.000 0.409 118 E N 0.493 120.652 120.200 -0.068 0.000 2.408 118 E HA 0.181 4.531 4.350 -0.001 0.000 0.259 118 E C 0.870 177.435 176.600 -0.058 0.000 1.110 118 E CA 0.780 57.169 56.400 -0.017 0.000 0.929 118 E CB 0.729 30.473 29.700 0.074 0.000 0.971 118 E HN 0.312 nan 8.360 nan 0.000 0.438 119 A N 2.096 124.900 122.820 -0.026 0.000 1.485 119 A HA -0.274 4.045 4.320 -0.001 0.000 0.220 119 A C 0.625 178.184 177.584 -0.042 0.000 0.519 119 A CA 1.318 53.332 52.037 -0.039 0.000 1.115 119 A CB -1.886 17.066 19.000 -0.080 0.000 1.457 119 A HN 0.509 nan 8.150 nan 0.000 0.718 120 L N -1.479 119.707 121.223 -0.062 0.000 2.718 120 L HA 0.746 5.086 4.340 -0.001 0.000 0.147 120 L C 1.011 177.858 176.870 -0.038 0.000 1.748 120 L CA 0.065 54.874 54.840 -0.051 0.000 2.748 120 L CB 0.017 42.037 42.059 -0.066 0.000 2.984 120 L HN 1.419 nan 8.230 nan 0.000 0.700 121 A N 0.000 122.797 122.820 -0.038 0.000 2.254 121 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 121 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 121 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 121 A HN 0.000 nan 8.150 nan 0.000 0.486