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 1t3u_1_B DATA FIRST_RESID 4 DATA SEQUENCE SNTLTVQILD KEYCINCPDD ERANLESAAR YLDGKXREIR SSGKVIGADR DATA SEQUENCE VAVXAALNIT HDLLHRKERL DQESSSTRER VRELLDRVDR ALA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.605 174.600 0.009 0.000 1.055 4 S CA 0.000 58.205 58.200 0.008 0.000 1.107 4 S CB 0.000 63.204 63.200 0.007 0.000 0.593 5 N N 0.827 119.533 118.700 0.010 0.000 2.906 5 N HA 0.702 5.437 4.740 -0.008 0.000 0.327 5 N C -1.017 174.501 175.510 0.013 0.000 1.344 5 N CA -0.801 52.255 53.050 0.010 0.000 0.823 5 N CB 0.504 38.997 38.487 0.010 0.000 1.351 5 N HN 0.115 nan 8.380 nan 0.000 0.604 6 T N 1.001 115.564 114.554 0.014 0.000 2.806 6 T HA 0.480 4.826 4.350 -0.008 0.000 0.290 6 T C -0.833 173.879 174.700 0.020 0.000 0.966 6 T CA -0.284 61.826 62.100 0.018 0.000 1.060 6 T CB 0.320 69.198 68.868 0.017 0.000 0.927 6 T HN 0.239 nan 8.240 nan 0.000 0.485 7 L N 3.294 124.532 121.223 0.026 0.000 2.346 7 L HA 0.706 5.041 4.340 -0.008 0.000 0.274 7 L C -0.457 176.437 176.870 0.041 0.000 1.007 7 L CA -0.038 54.820 54.840 0.029 0.000 0.818 7 L CB 2.202 44.277 42.059 0.026 0.000 1.284 7 L HN 0.564 nan 8.230 nan 0.000 0.424 8 T N 4.464 119.043 114.554 0.041 0.000 2.824 8 T HA 0.733 5.078 4.350 -0.008 0.000 0.282 8 T C -0.936 173.802 174.700 0.063 0.000 0.993 8 T CA -0.372 61.761 62.100 0.056 0.000 0.967 8 T CB 1.473 70.365 68.868 0.040 0.000 0.960 8 T HN 0.644 nan 8.240 nan 0.000 0.441 9 V N 1.183 121.155 119.914 0.097 0.000 3.007 9 V HA 0.795 4.910 4.120 -0.008 0.000 0.311 9 V C -1.353 174.829 176.094 0.146 0.000 1.120 9 V CA -1.210 61.147 62.300 0.094 0.000 0.980 9 V CB 2.165 34.028 31.823 0.067 0.000 1.033 9 V HN 0.577 nan 8.190 nan 0.000 0.429 10 Q N 1.991 121.857 119.800 0.111 0.000 2.271 10 Q HA 0.784 5.119 4.340 -0.008 0.000 0.258 10 Q C -1.013 175.062 176.000 0.125 0.000 0.936 10 Q CA -0.174 55.706 55.803 0.128 0.000 0.909 10 Q CB 1.629 30.413 28.738 0.075 0.000 1.253 10 Q HN 0.823 nan 8.270 nan 0.000 0.440 11 I N 3.447 124.130 120.570 0.189 0.000 2.529 11 I HA 0.174 4.339 4.170 -0.008 0.000 0.284 11 I C -0.845 175.358 176.117 0.143 0.000 1.088 11 I CA -1.016 60.350 61.300 0.110 0.000 1.062 11 I CB 1.716 39.694 38.000 -0.037 0.000 1.218 11 I HN 0.479 nan 8.210 nan 0.000 0.442 12 L N 7.837 129.108 121.223 0.079 0.000 3.677 12 L HA -0.264 4.071 4.340 -0.008 0.000 0.464 12 L C 0.195 177.110 176.870 0.075 0.000 1.278 12 L CA 1.104 55.985 54.840 0.068 0.000 0.806 12 L CB -1.405 40.690 42.059 0.061 0.000 1.610 12 L HN 0.916 nan 8.230 nan 0.000 0.867 13 D N -1.422 119.018 120.400 0.065 0.000 3.059 13 D HA -0.225 4.411 4.640 -0.008 0.000 0.220 13 D C 0.458 176.782 176.300 0.041 0.000 1.169 13 D CA 1.523 55.550 54.000 0.046 0.000 0.902 13 D CB -0.472 40.346 40.800 0.030 0.000 1.116 13 D HN 0.684 nan 8.370 nan 0.000 0.417 14 K N 0.126 120.573 120.400 0.078 0.000 2.375 14 K HA 0.453 4.768 4.320 -0.008 0.000 0.249 14 K C -0.162 176.444 176.600 0.011 0.000 0.942 14 K CA -0.596 55.693 56.287 0.003 0.000 0.806 14 K CB 2.825 35.306 32.500 -0.032 0.000 1.227 14 K HN -0.037 nan 8.250 nan 0.000 0.430 15 E N 1.417 121.527 120.200 -0.150 0.000 2.248 15 E HA 0.295 4.640 4.350 -0.008 0.000 0.272 15 E C -1.463 174.946 176.600 -0.319 0.000 1.008 15 E CA -0.586 55.763 56.400 -0.086 0.000 0.856 15 E CB 0.814 30.474 29.700 -0.067 0.000 1.120 15 E HN 0.377 nan 8.360 nan 0.000 0.397 16 Y N 1.331 121.633 120.300 0.003 0.000 2.315 16 Y HA 0.276 4.821 4.550 -0.008 0.000 0.324 16 Y C -0.805 175.096 175.900 0.003 0.000 1.062 16 Y CA -0.851 57.251 58.100 0.002 0.000 1.159 16 Y CB 1.290 39.752 38.460 0.002 0.000 1.145 16 Y HN 0.450 nan 8.280 nan 0.000 0.442 17 C N 5.806 125.165 119.300 0.098 0.000 2.246 17 C HA 0.676 5.131 4.460 -0.008 0.000 0.329 17 C C 0.206 175.240 174.990 0.074 0.000 1.221 17 C CA -0.794 58.264 59.018 0.067 0.000 1.697 17 C CB -1.520 26.238 27.740 0.029 0.000 2.312 17 C HN 0.599 nan 8.230 nan 0.000 0.509 18 I N 4.256 124.867 120.570 0.069 0.000 2.530 18 I HA 0.323 4.488 4.170 -0.008 0.000 0.297 18 I C -0.382 175.756 176.117 0.035 0.000 1.011 18 I CA -0.421 60.912 61.300 0.055 0.000 1.107 18 I CB 1.228 39.260 38.000 0.053 0.000 1.285 18 I HN 0.554 nan 8.210 nan 0.000 0.436 19 N N 4.869 123.586 118.700 0.028 0.000 2.401 19 N HA 0.206 4.941 4.740 -0.008 0.000 0.255 19 N C -0.936 174.585 175.510 0.018 0.000 1.110 19 N CA -0.157 52.905 53.050 0.020 0.000 0.949 19 N CB 1.502 39.999 38.487 0.017 0.000 1.110 19 N HN 0.540 nan 8.380 nan 0.000 0.490 20 C N 3.792 123.101 119.300 0.016 0.000 2.563 20 C HA 0.573 5.028 4.460 -0.008 0.000 0.314 20 C C -2.530 172.466 174.990 0.011 0.000 1.199 20 C CA -1.767 57.259 59.018 0.013 0.000 1.564 20 C CB 1.258 29.006 27.740 0.015 0.000 2.173 20 C HN 0.495 nan 8.230 nan 0.000 0.485 21 P HA 0.182 nan 4.420 nan 0.000 0.272 21 P C 0.204 177.508 177.300 0.008 0.000 1.223 21 P CA 0.259 63.364 63.100 0.008 0.000 0.784 21 P CB 0.673 32.377 31.700 0.007 0.000 0.923 22 D N 1.276 121.680 120.400 0.007 0.000 2.092 22 D HA -0.161 4.474 4.640 -0.008 0.000 0.193 22 D C 0.809 177.113 176.300 0.006 0.000 0.994 22 D CA 1.621 55.625 54.000 0.007 0.000 0.828 22 D CB -0.520 40.284 40.800 0.006 0.000 0.963 22 D HN 0.553 nan 8.370 nan 0.000 0.450 23 D N 0.312 120.715 120.400 0.006 0.000 2.355 23 D HA -0.065 4.570 4.640 -0.008 0.000 0.253 23 D C 0.963 177.266 176.300 0.006 0.000 1.187 23 D CA 0.369 54.372 54.000 0.005 0.000 0.900 23 D CB -0.015 40.788 40.800 0.004 0.000 0.915 23 D HN 0.169 nan 8.370 nan 0.000 0.516 24 E N -0.030 120.174 120.200 0.007 0.000 2.474 24 E HA 0.112 4.457 4.350 -0.008 0.000 0.215 24 E C 1.788 178.394 176.600 0.009 0.000 0.867 24 E CA -0.138 56.267 56.400 0.008 0.000 1.135 24 E CB 0.211 29.916 29.700 0.007 0.000 1.147 24 E HN 0.240 nan 8.360 nan 0.000 0.534 25 R N 1.569 122.075 120.500 0.009 0.000 2.168 25 R HA -0.223 4.112 4.340 -0.008 0.000 0.242 25 R C 2.334 178.641 176.300 0.011 0.000 1.123 25 R CA 2.189 58.295 56.100 0.011 0.000 0.928 25 R CB -0.690 29.616 30.300 0.010 0.000 0.873 25 R HN 0.111 nan 8.270 nan 0.000 0.434 26 A N 1.556 124.382 122.820 0.009 0.000 1.948 26 A HA -0.220 4.095 4.320 -0.008 0.000 0.220 26 A C 1.821 179.411 177.584 0.011 0.000 1.177 26 A CA 1.854 53.896 52.037 0.009 0.000 0.636 26 A CB -0.549 18.455 19.000 0.006 0.000 0.815 26 A HN 0.346 nan 8.150 nan 0.000 0.449 27 N N 0.063 118.770 118.700 0.011 0.000 2.106 27 N HA -0.081 4.654 4.740 -0.008 0.000 0.188 27 N C 1.701 177.222 175.510 0.018 0.000 1.029 27 N CA 1.202 54.260 53.050 0.014 0.000 0.848 27 N CB -0.537 37.958 38.487 0.013 0.000 1.007 27 N HN 0.495 nan 8.380 nan 0.000 0.423 28 L N 1.468 122.699 121.223 0.014 0.000 2.046 28 L HA -0.144 4.191 4.340 -0.008 0.000 0.208 28 L C 2.150 179.028 176.870 0.014 0.000 1.077 28 L CA 1.255 56.102 54.840 0.011 0.000 0.747 28 L CB -0.226 41.839 42.059 0.009 0.000 0.896 28 L HN 0.235 nan 8.230 nan 0.000 0.432 29 E N -0.717 119.494 120.200 0.018 0.000 2.077 29 E HA -0.181 4.164 4.350 -0.008 0.000 0.193 29 E C 2.218 178.835 176.600 0.028 0.000 0.989 29 E CA 1.482 57.894 56.400 0.021 0.000 0.800 29 E CB 0.029 29.740 29.700 0.019 0.000 0.746 29 E HN 0.439 nan 8.360 nan 0.000 0.452 30 S N 1.033 116.751 115.700 0.029 0.000 2.356 30 S HA -0.173 4.292 4.470 -0.008 0.000 0.223 30 S C 2.190 176.838 174.600 0.080 0.000 1.032 30 S CA 0.996 59.220 58.200 0.040 0.000 1.005 30 S CB -0.260 62.956 63.200 0.027 0.000 0.867 30 S HN 0.379 nan 8.310 nan 0.000 0.449 31 A N 1.946 124.808 122.820 0.070 0.000 1.883 31 A HA 0.038 4.353 4.320 -0.008 0.000 0.217 31 A C 2.417 180.032 177.584 0.052 0.000 1.186 31 A CA 1.884 53.969 52.037 0.079 0.000 0.624 31 A CB -1.292 17.726 19.000 0.031 0.000 0.822 31 A HN 0.539 nan 8.150 nan 0.000 0.444 32 A N -0.654 122.178 122.820 0.019 0.000 1.908 32 A HA -0.185 4.130 4.320 -0.008 0.000 0.218 32 A C 2.239 179.840 177.584 0.027 0.000 1.181 32 A CA 1.915 53.948 52.037 -0.007 0.000 0.627 32 A CB -0.467 18.527 19.000 -0.009 0.000 0.818 32 A HN 0.546 nan 8.150 nan 0.000 0.445 33 R N -1.883 118.652 120.500 0.057 0.000 2.070 33 R HA -0.138 4.197 4.340 -0.008 0.000 0.233 33 R C 2.148 178.529 176.300 0.134 0.000 1.137 33 R CA 1.823 57.967 56.100 0.072 0.000 0.945 33 R CB -0.531 29.803 30.300 0.057 0.000 0.845 33 R HN 0.728 nan 8.270 nan 0.000 0.430 34 Y N 0.372 120.663 120.300 -0.015 0.000 2.181 34 Y HA -0.271 4.274 4.550 -0.009 0.000 0.288 34 Y C 2.112 178.001 175.900 -0.018 0.000 1.146 34 Y CA 1.118 59.209 58.100 -0.015 0.000 1.164 34 Y CB 0.042 38.492 38.460 -0.015 0.000 0.982 34 Y HN 0.162 nan 8.280 nan 0.000 0.515 35 L N 0.348 121.570 121.223 -0.002 0.000 1.994 35 L HA -0.287 4.049 4.340 -0.008 0.000 0.208 35 L C 2.064 178.901 176.870 -0.055 0.000 1.071 35 L CA 2.333 57.099 54.840 -0.122 0.000 0.745 35 L CB -0.657 41.331 42.059 -0.119 0.000 0.892 35 L HN 0.334 nan 8.230 nan 0.000 0.431 36 D N -0.772 119.622 120.400 -0.010 0.000 2.116 36 D HA -0.204 4.431 4.640 -0.008 0.000 0.193 36 D C 2.024 178.339 176.300 0.025 0.000 0.998 36 D CA 1.677 55.681 54.000 0.008 0.000 0.836 36 D CB -0.190 40.625 40.800 0.025 0.000 0.951 36 D HN 0.398 nan 8.370 nan 0.000 0.449 37 G N 0.025 108.861 108.800 0.060 0.000 2.476 37 G HA2 -0.268 3.688 3.960 -0.008 0.000 0.218 37 G HA3 -0.268 3.688 3.960 -0.008 0.000 0.218 37 G C 1.057 175.993 174.900 0.060 0.000 1.164 37 G CA 0.886 46.032 45.100 0.077 0.000 0.768 37 G HN 0.329 nan 8.290 nan 0.000 0.560 41 E N 1.769 121.978 120.200 0.015 0.000 2.409 41 E HA -0.003 4.342 4.350 -0.008 0.000 0.198 41 E C 1.509 178.112 176.600 0.006 0.000 1.024 41 E CA 1.062 57.470 56.400 0.013 0.000 0.861 41 E CB -0.021 29.691 29.700 0.020 0.000 0.788 41 E HN 0.387 nan 8.360 nan 0.000 0.521 42 I N 0.432 121.003 120.570 0.001 0.000 2.867 42 I HA -0.037 4.128 4.170 -0.008 0.000 0.265 42 I C 2.758 178.873 176.117 -0.003 0.000 1.162 42 I CA 0.226 61.524 61.300 -0.004 0.000 1.471 42 I CB -0.086 37.907 38.000 -0.011 0.000 1.123 42 I HN 0.068 nan 8.210 nan 0.000 0.440 43 R N 0.453 120.953 120.500 0.000 0.000 2.119 43 R HA -0.110 4.225 4.340 -0.008 0.000 0.222 43 R C 2.367 178.669 176.300 0.003 0.000 1.088 43 R CA 1.335 57.437 56.100 0.002 0.000 0.984 43 R CB -0.039 30.264 30.300 0.005 0.000 0.884 43 R HN 0.141 nan 8.270 nan 0.000 0.447 44 S N 0.052 115.754 115.700 0.004 0.000 2.402 44 S HA -0.112 4.353 4.470 -0.008 0.000 0.229 44 S C 1.867 176.469 174.600 0.003 0.000 1.021 44 S CA 1.602 59.804 58.200 0.005 0.000 0.974 44 S CB -0.158 63.046 63.200 0.006 0.000 0.800 44 S HN 0.588 nan 8.310 nan 0.000 0.484 45 S N 0.016 115.717 115.700 0.001 0.000 2.428 45 S HA 0.208 4.673 4.470 -0.008 0.000 0.230 45 S C 1.847 176.447 174.600 -0.001 0.000 1.014 45 S CA 1.165 59.365 58.200 -0.000 0.000 0.957 45 S CB -1.052 62.147 63.200 -0.002 0.000 0.784 45 S HN 1.351 nan 8.310 nan 0.000 0.499 46 G N 1.344 110.143 108.800 -0.001 0.000 2.175 46 G HA2 -0.383 3.572 3.960 -0.008 0.000 0.265 46 G HA3 -0.383 3.572 3.960 -0.008 0.000 0.265 46 G C 0.768 175.666 174.900 -0.003 0.000 0.979 46 G CA 0.789 45.888 45.100 -0.001 0.000 0.663 46 G HN 0.609 nan 8.290 nan 0.000 0.533 47 K N 0.163 120.560 120.400 -0.005 0.000 2.283 47 K HA 0.276 4.591 4.320 -0.008 0.000 0.202 47 K C 1.158 177.753 176.600 -0.007 0.000 1.048 47 K CA 1.459 57.742 56.287 -0.007 0.000 0.948 47 K CB 0.058 32.552 32.500 -0.009 0.000 0.742 47 K HN 1.168 nan 8.250 nan 0.000 0.458 48 V N -1.413 118.497 119.914 -0.007 0.000 2.760 48 V HA 0.552 4.668 4.120 -0.008 0.000 0.309 48 V C -0.601 175.491 176.094 -0.004 0.000 1.077 48 V CA -1.078 61.218 62.300 -0.007 0.000 0.910 48 V CB 1.900 33.717 31.823 -0.009 0.000 1.008 48 V HN -0.078 nan 8.190 nan 0.000 0.424 49 I N 4.001 124.569 120.570 -0.003 0.000 2.404 49 I HA 0.877 5.042 4.170 -0.008 0.000 0.293 49 I C 0.594 176.710 176.117 -0.000 0.000 0.992 49 I CA -0.183 61.116 61.300 -0.001 0.000 1.149 49 I CB 1.712 39.712 38.000 -0.001 0.000 1.315 49 I HN 1.272 nan 8.210 nan 0.000 0.446 50 G N 3.847 112.648 108.800 0.002 0.000 3.393 50 G HA2 0.128 4.084 3.960 -0.008 0.000 0.676 50 G HA3 0.128 4.084 3.960 -0.008 0.000 0.676 50 G C 0.293 175.196 174.900 0.005 0.000 1.224 50 G CA -0.316 44.786 45.100 0.003 0.000 1.109 50 G HN 0.906 nan 8.290 nan 0.000 0.519 51 A N 2.174 125.000 122.820 0.010 0.000 1.927 51 A HA -0.104 4.211 4.320 -0.008 0.000 0.220 51 A C 2.321 179.913 177.584 0.014 0.000 1.185 51 A CA 2.691 54.737 52.037 0.015 0.000 0.639 51 A CB -0.365 18.650 19.000 0.025 0.000 0.820 51 A HN 1.331 nan 8.150 nan 0.000 0.451 52 D N -0.494 119.914 120.400 0.013 0.000 2.117 52 D HA -0.207 4.428 4.640 -0.008 0.000 0.197 52 D C 1.937 178.237 176.300 -0.001 0.000 0.987 52 D CA 1.462 55.467 54.000 0.010 0.000 0.829 52 D CB -0.636 40.170 40.800 0.010 0.000 0.961 52 D HN 0.515 nan 8.370 nan 0.000 0.460 53 R N 0.232 120.731 120.500 -0.002 0.000 2.115 53 R HA 0.004 4.340 4.340 -0.008 0.000 0.230 53 R C 2.569 178.862 176.300 -0.011 0.000 1.111 53 R CA 0.698 56.793 56.100 -0.007 0.000 0.976 53 R CB -0.149 30.148 30.300 -0.006 0.000 0.870 53 R HN 0.113 nan 8.270 nan 0.000 0.445 54 V N 0.817 120.726 119.914 -0.009 0.000 2.407 54 V HA -0.235 3.880 4.120 -0.008 0.000 0.248 54 V C 2.379 178.459 176.094 -0.023 0.000 1.055 54 V CA 1.953 64.245 62.300 -0.013 0.000 1.049 54 V CB -0.584 31.235 31.823 -0.006 0.000 0.662 54 V HN 0.394 nan 8.190 nan 0.000 0.455 55 A N -0.356 122.451 122.820 -0.022 0.000 1.873 55 A HA -0.039 4.276 4.320 -0.008 0.000 0.215 55 A C 1.535 179.092 177.584 -0.044 0.000 1.186 55 A CA 1.141 53.155 52.037 -0.038 0.000 0.616 55 A CB -0.495 18.485 19.000 -0.033 0.000 0.823 55 A HN 0.310 nan 8.150 nan 0.000 0.442 59 A N 0.011 122.777 122.820 -0.089 0.000 1.930 59 A HA 0.208 4.523 4.320 -0.008 0.000 0.217 59 A C 1.890 179.439 177.584 -0.057 0.000 1.175 59 A CA 1.847 53.831 52.037 -0.088 0.000 0.627 59 A CB -0.436 18.523 19.000 -0.067 0.000 0.815 59 A HN 0.488 nan 8.150 nan 0.000 0.443 60 L N 0.685 121.886 121.223 -0.036 0.000 2.027 60 L HA -0.147 4.188 4.340 -0.008 0.000 0.206 60 L C 2.097 178.979 176.870 0.020 0.000 1.074 60 L CA 1.772 56.606 54.840 -0.009 0.000 0.745 60 L CB -1.735 40.315 42.059 -0.014 0.000 0.898 60 L HN 0.492 nan 8.230 nan 0.000 0.433 61 N N -0.405 118.299 118.700 0.006 0.000 2.120 61 N HA -0.174 4.561 4.740 -0.008 0.000 0.188 61 N C 1.904 177.447 175.510 0.055 0.000 1.024 61 N CA 1.099 54.183 53.050 0.056 0.000 0.852 61 N CB -0.038 38.460 38.487 0.020 0.000 1.003 61 N HN 0.303 nan 8.380 nan 0.000 0.424 62 I N 0.897 121.435 120.570 -0.053 0.000 2.361 62 I HA -0.217 3.948 4.170 -0.008 0.000 0.251 62 I C 2.090 178.202 176.117 -0.008 0.000 1.133 62 I CA 1.011 62.247 61.300 -0.107 0.000 1.413 62 I CB -0.380 37.427 38.000 -0.323 0.000 1.073 62 I HN 0.143 nan 8.210 nan 0.000 0.424 63 T N -0.972 113.588 114.554 0.009 0.000 2.737 63 T HA -0.241 4.104 4.350 -0.008 0.000 0.265 63 T C 1.890 176.636 174.700 0.076 0.000 1.038 63 T CA 1.706 63.827 62.100 0.036 0.000 1.144 63 T CB -0.388 68.500 68.868 0.033 0.000 0.866 63 T HN 0.443 nan 8.240 nan 0.000 0.434 64 H N 1.568 120.648 119.070 0.017 0.000 2.387 64 H HA -0.073 4.482 4.556 -0.001 0.000 0.299 64 H C 1.764 177.134 175.328 0.071 0.000 1.099 64 H CA 1.636 57.708 56.048 0.041 0.000 1.315 64 H CB -0.389 29.387 29.762 0.023 0.000 1.380 64 H HN 0.179 nan 8.280 nan 0.000 0.513 65 D N 0.324 120.650 120.400 -0.123 0.000 2.144 65 D HA -0.140 4.495 4.640 -0.008 0.000 0.199 65 D C 2.359 178.625 176.300 -0.057 0.000 0.984 65 D CA 0.727 54.643 54.000 -0.139 0.000 0.834 65 D CB -0.243 40.578 40.800 0.036 0.000 0.955 65 D HN 0.336 nan 8.370 nan 0.000 0.465 66 L N 0.694 121.916 121.223 -0.002 0.000 2.027 66 L HA -0.087 4.248 4.340 -0.008 0.000 0.206 66 L C 2.216 179.086 176.870 0.001 0.000 1.074 66 L CA 1.135 55.985 54.840 0.017 0.000 0.745 66 L CB -0.822 41.258 42.059 0.034 0.000 0.898 66 L HN 0.068 nan 8.230 nan 0.000 0.433 67 L N -0.550 120.670 121.223 -0.004 0.000 1.990 67 L HA -0.310 4.026 4.340 -0.008 0.000 0.213 67 L C 2.779 179.640 176.870 -0.015 0.000 1.072 67 L CA 1.763 56.604 54.840 0.002 0.000 0.755 67 L CB -1.132 40.950 42.059 0.038 0.000 0.889 67 L HN 0.432 nan 8.230 nan 0.000 0.432 68 H N 0.548 119.515 119.070 -0.172 0.000 2.456 68 H HA -0.165 4.387 4.556 -0.007 0.000 0.296 68 H C 2.362 177.628 175.328 -0.103 0.000 1.079 68 H CA 1.723 57.668 56.048 -0.172 0.000 1.322 68 H CB 0.224 29.758 29.762 -0.380 0.000 1.388 68 H HN 0.163 nan 8.280 nan 0.000 0.538 69 R N 1.465 122.002 120.500 0.062 0.000 2.073 69 R HA -0.065 4.270 4.340 -0.008 0.000 0.229 69 R C 2.458 178.756 176.300 -0.003 0.000 1.120 69 R CA 1.811 57.937 56.100 0.043 0.000 0.967 69 R CB -0.365 29.950 30.300 0.025 0.000 0.862 69 R HN 0.209 nan 8.270 nan 0.000 0.436 70 K N -0.146 120.245 120.400 -0.017 0.000 2.031 70 K HA -0.150 4.166 4.320 -0.008 0.000 0.205 70 K C 1.916 178.488 176.600 -0.047 0.000 1.049 70 K CA 1.657 57.929 56.287 -0.024 0.000 0.939 70 K CB -0.114 32.377 32.500 -0.016 0.000 0.717 70 K HN 0.130 nan 8.250 nan 0.000 0.438 71 E N 0.719 120.871 120.200 -0.080 0.000 2.085 71 E HA -0.208 4.137 4.350 -0.008 0.000 0.194 71 E C 1.942 178.473 176.600 -0.116 0.000 0.994 71 E CA 1.330 57.666 56.400 -0.106 0.000 0.801 71 E CB -0.077 29.529 29.700 -0.156 0.000 0.743 71 E HN 0.108 nan 8.360 nan 0.000 0.453 72 R N -0.339 120.073 120.500 -0.147 0.000 2.152 72 R HA -0.053 4.282 4.340 -0.008 0.000 0.232 72 R C 1.976 178.247 176.300 -0.047 0.000 1.117 72 R CA 0.825 56.864 56.100 -0.101 0.000 0.981 72 R CB -0.529 29.736 30.300 -0.059 0.000 0.870 72 R HN 0.292 nan 8.270 nan 0.000 0.451 73 L N -0.132 121.068 121.223 -0.038 0.000 2.127 73 L HA 0.007 4.342 4.340 -0.008 0.000 0.203 73 L C 1.206 178.062 176.870 -0.024 0.000 1.080 73 L CA 1.697 56.523 54.840 -0.023 0.000 0.768 73 L CB -0.311 41.738 42.059 -0.017 0.000 0.924 73 L HN 0.103 nan 8.230 nan 0.000 0.444 74 D N -0.774 119.608 120.400 -0.030 0.000 2.144 74 D HA -0.198 4.437 4.640 -0.008 0.000 0.199 74 D C 2.142 178.427 176.300 -0.026 0.000 0.984 74 D CA 1.075 55.059 54.000 -0.026 0.000 0.834 74 D CB -0.007 40.776 40.800 -0.028 0.000 0.955 74 D HN 0.465 nan 8.370 nan 0.000 0.465 75 Q N -0.084 119.696 119.800 -0.034 0.000 2.172 75 Q HA -0.082 4.253 4.340 -0.008 0.000 0.200 75 Q C 1.957 177.945 176.000 -0.021 0.000 0.964 75 Q CA 0.585 56.370 55.803 -0.029 0.000 0.855 75 Q CB 0.169 28.883 28.738 -0.040 0.000 0.918 75 Q HN 0.200 nan 8.270 nan 0.000 0.444 76 E N 0.274 120.462 120.200 -0.019 0.000 2.107 76 E HA -0.114 4.231 4.350 -0.008 0.000 0.191 76 E C 1.942 178.536 176.600 -0.011 0.000 0.982 76 E CA 0.708 57.101 56.400 -0.013 0.000 0.809 76 E CB 0.110 29.803 29.700 -0.010 0.000 0.756 76 E HN 0.130 nan 8.360 nan 0.000 0.459 77 S N -0.191 115.502 115.700 -0.012 0.000 2.406 77 S HA -0.101 4.364 4.470 -0.008 0.000 0.228 77 S C 2.094 176.688 174.600 -0.009 0.000 1.020 77 S CA 1.590 59.783 58.200 -0.010 0.000 0.965 77 S CB -0.197 62.997 63.200 -0.011 0.000 0.798 77 S HN 0.258 nan 8.310 nan 0.000 0.488 78 S N 0.997 116.691 115.700 -0.011 0.000 2.368 78 S HA -0.089 4.376 4.470 -0.008 0.000 0.224 78 S C 2.124 176.719 174.600 -0.008 0.000 1.029 78 S CA 1.882 60.076 58.200 -0.010 0.000 0.988 78 S CB -0.701 62.492 63.200 -0.012 0.000 0.838 78 S HN 0.787 nan 8.310 nan 0.000 0.462 79 S N 0.222 115.917 115.700 -0.008 0.000 2.387 79 S HA -0.062 4.403 4.470 -0.008 0.000 0.226 79 S C 1.944 176.541 174.600 -0.005 0.000 1.026 79 S CA 1.501 59.697 58.200 -0.006 0.000 0.972 79 S CB -1.424 61.773 63.200 -0.006 0.000 0.814 79 S HN 0.541 nan 8.310 nan 0.000 0.477 80 T N 2.065 116.615 114.554 -0.006 0.000 2.788 80 T HA 0.001 4.346 4.350 -0.008 0.000 0.268 80 T C 1.975 176.672 174.700 -0.004 0.000 1.044 80 T CA 1.131 63.228 62.100 -0.005 0.000 1.139 80 T CB -0.237 68.628 68.868 -0.005 0.000 0.867 80 T HN 0.388 nan 8.240 nan 0.000 0.454 81 R N 0.793 121.290 120.500 -0.005 0.000 2.075 81 R HA -0.044 4.291 4.340 -0.008 0.000 0.232 81 R C 2.438 178.736 176.300 -0.004 0.000 1.126 81 R CA 1.216 57.313 56.100 -0.004 0.000 0.963 81 R CB -0.157 30.140 30.300 -0.005 0.000 0.858 81 R HN 0.582 nan 8.270 nan 0.000 0.435 82 E N 0.090 120.287 120.200 -0.004 0.000 2.106 82 E HA -0.166 4.179 4.350 -0.008 0.000 0.192 82 E C 2.072 178.671 176.600 -0.003 0.000 0.984 82 E CA 0.896 57.294 56.400 -0.003 0.000 0.806 82 E CB -0.056 29.642 29.700 -0.004 0.000 0.750 82 E HN 0.271 nan 8.360 nan 0.000 0.458 83 R N 0.490 120.989 120.500 -0.003 0.000 2.115 83 R HA -0.078 4.257 4.340 -0.008 0.000 0.230 83 R C 2.383 178.681 176.300 -0.002 0.000 1.111 83 R CA 0.904 57.003 56.100 -0.002 0.000 0.976 83 R CB -0.166 30.133 30.300 -0.002 0.000 0.870 83 R HN 0.049 nan 8.270 nan 0.000 0.445 84 V N 0.583 120.495 119.914 -0.003 0.000 2.427 84 V HA -0.188 3.928 4.120 -0.008 0.000 0.248 84 V C 2.035 178.128 176.094 -0.002 0.000 1.051 84 V CA 1.602 63.901 62.300 -0.002 0.000 1.048 84 V CB -0.373 31.448 31.823 -0.003 0.000 0.666 84 V HN 0.158 nan 8.190 nan 0.000 0.456 85 R N 0.019 120.517 120.500 -0.002 0.000 2.148 85 R HA -0.111 4.224 4.340 -0.008 0.000 0.227 85 R C 2.242 178.540 176.300 -0.002 0.000 1.103 85 R CA 1.180 57.279 56.100 -0.002 0.000 0.983 85 R CB -0.276 30.022 30.300 -0.002 0.000 0.874 85 R HN 0.665 nan 8.270 nan 0.000 0.451 86 E N -0.286 119.913 120.200 -0.002 0.000 2.112 86 E HA -0.127 4.218 4.350 -0.008 0.000 0.190 86 E C 1.477 178.076 176.600 -0.001 0.000 0.979 86 E CA 0.568 56.967 56.400 -0.002 0.000 0.814 86 E CB 0.057 29.756 29.700 -0.002 0.000 0.762 86 E HN 0.106 nan 8.360 nan 0.000 0.460 87 L N 0.812 122.034 121.223 -0.002 0.000 2.093 87 L HA -0.081 4.254 4.340 -0.008 0.000 0.208 87 L C 1.985 178.854 176.870 -0.001 0.000 1.085 87 L CA 1.351 56.190 54.840 -0.001 0.000 0.755 87 L CB -0.325 41.733 42.059 -0.002 0.000 0.904 87 L HN 0.243 nan 8.230 nan 0.000 0.435 88 L N -0.870 120.352 121.223 -0.001 0.000 2.005 88 L HA -0.220 4.115 4.340 -0.008 0.000 0.207 88 L C 2.293 179.162 176.870 -0.001 0.000 1.072 88 L CA 1.822 56.661 54.840 -0.001 0.000 0.744 88 L CB -0.612 41.446 42.059 -0.002 0.000 0.895 88 L HN 0.379 nan 8.230 nan 0.000 0.433 89 D N -0.306 120.093 120.400 -0.001 0.000 2.263 89 D HA -0.208 4.427 4.640 -0.008 0.000 0.208 89 D C 2.197 178.496 176.300 -0.001 0.000 0.971 89 D CA 0.937 54.936 54.000 -0.001 0.000 0.867 89 D CB 0.269 41.068 40.800 -0.001 0.000 0.929 89 D HN 0.239 nan 8.370 nan 0.000 0.492 90 R N 0.020 120.520 120.500 -0.001 0.000 2.066 90 R HA -0.060 4.275 4.340 -0.008 0.000 0.224 90 R C 2.361 178.660 176.300 -0.001 0.000 1.122 90 R CA 1.022 57.121 56.100 -0.001 0.000 0.974 90 R CB -0.007 30.293 30.300 -0.001 0.000 0.871 90 R HN 0.134 nan 8.270 nan 0.000 0.435 91 V N -1.411 118.503 119.914 -0.001 0.000 3.541 91 V HA -0.032 4.083 4.120 -0.008 0.000 0.272 91 V C 0.593 176.686 176.094 -0.001 0.000 1.215 91 V CA 1.813 64.112 62.300 -0.001 0.000 1.176 91 V CB 0.007 31.830 31.823 -0.001 0.000 0.854 91 V HN 0.167 nan 8.190 nan 0.000 0.496 92 D N -0.373 120.027 120.400 -0.001 0.000 2.454 92 D HA 0.123 4.758 4.640 -0.008 0.000 0.219 92 D C 2.069 178.369 176.300 -0.001 0.000 1.081 92 D CA -0.084 53.915 54.000 -0.001 0.000 0.867 92 D CB 0.238 41.038 40.800 -0.001 0.000 1.054 92 D HN 0.097 nan 8.370 nan 0.000 0.500 93 R N 0.450 120.949 120.500 -0.001 0.000 2.328 93 R HA 0.155 4.490 4.340 -0.008 0.000 0.207 93 R C 0.558 176.858 176.300 -0.001 0.000 1.056 93 R CA 0.482 56.582 56.100 -0.001 0.000 1.016 93 R CB -0.344 29.955 30.300 -0.001 0.000 0.872 93 R HN 0.107 nan 8.270 nan 0.000 0.471 94 A N 1.575 124.394 122.820 -0.001 0.000 3.181 94 A HA 0.244 4.559 4.320 -0.008 0.000 0.293 94 A C 0.734 178.318 177.584 -0.001 0.000 1.346 94 A CA -0.535 51.502 52.037 -0.001 0.000 1.018 94 A CB -0.604 18.396 19.000 -0.001 0.000 1.093 94 A HN 0.283 nan 8.150 nan 0.000 0.629 95 L N -2.376 118.847 121.223 -0.001 0.000 2.476 95 L HA 0.823 5.159 4.340 -0.008 0.000 0.255 95 L C 0.029 176.899 176.870 -0.001 0.000 1.218 95 L CA -0.219 54.621 54.840 -0.001 0.000 0.819 95 L CB 0.857 42.915 42.059 -0.001 0.000 1.119 95 L HN 0.288 nan 8.230 nan 0.000 0.485 96 A N 0.000 122.820 122.820 -0.001 0.000 2.254 96 A HA 0.000 4.315 4.320 -0.008 0.000 0.244 96 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 96 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 96 A HN 0.000 nan 8.150 nan 0.000 0.486