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 1r0o_1_B DATA FIRST_RESID 4 DATA SEQUENCE EELCLVCGDR ASGYHYNALT CEGCKGFFRR SVTKSAVYCC KFGRACEMDM DATA SEQUENCE YMRRKCQECR LKKCLAVGMR PECVVPEN 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 E HA 0.000 nan 4.350 nan 0.000 0.000 4 E C 0.000 176.590 176.600 -0.016 0.000 0.000 4 E CA 0.000 56.394 56.400 -0.011 0.000 0.000 4 E CB 0.000 29.694 29.700 -0.011 0.000 0.000 5 E N -0.343 119.843 120.200 -0.022 0.000 1.416 5 E HA 0.132 4.483 4.350 0.001 0.000 0.227 5 E C -1.127 175.446 176.600 -0.045 0.000 1.060 5 E CA 0.910 57.289 56.400 -0.036 0.000 1.299 5 E CB 0.284 29.953 29.700 -0.052 0.000 4.485 5 E HN 0.135 nan 8.360 nan 0.000 0.757 6 L N 0.921 122.118 121.223 -0.043 0.000 1.827 6 L HA -0.136 4.204 4.340 0.001 0.000 0.479 6 L C 0.150 176.987 176.870 -0.055 0.000 1.002 6 L CA 0.544 55.360 54.840 -0.040 0.000 1.221 6 L CB -1.945 40.096 42.059 -0.030 0.000 1.417 6 L HN 0.558 nan 8.230 nan 0.000 0.749 7 C N 5.118 124.393 119.300 -0.042 0.000 2.632 7 C HA 0.362 4.823 4.460 0.001 0.000 0.415 7 C C 2.119 177.088 174.990 -0.035 0.000 1.332 7 C CA -0.271 58.723 59.018 -0.040 0.000 1.874 7 C CB -0.499 27.231 27.740 -0.016 0.000 2.596 7 C HN 0.722 nan 8.230 nan 0.000 0.590 8 L N 5.053 126.253 121.223 -0.039 0.000 2.362 8 L HA -0.062 4.279 4.340 0.001 0.000 0.219 8 L C 2.064 178.923 176.870 -0.018 0.000 1.134 8 L CA 0.736 55.560 54.840 -0.026 0.000 0.807 8 L CB -0.365 41.680 42.059 -0.024 0.000 0.927 8 L HN 0.788 nan 8.230 nan 0.000 0.447 9 V N -0.821 119.083 119.914 -0.017 0.000 2.341 9 V HA -0.192 3.929 4.120 0.001 0.000 0.240 9 V C 2.128 178.208 176.094 -0.023 0.000 1.035 9 V CA 1.613 63.904 62.300 -0.015 0.000 1.033 9 V CB 0.207 32.026 31.823 -0.006 0.000 0.678 9 V HN 0.730 nan 8.190 nan 0.000 0.464 10 C N -0.529 118.755 119.300 -0.026 0.000 3.228 10 C HA 0.661 5.122 4.460 0.001 0.000 0.290 10 C C 1.917 176.894 174.990 -0.021 0.000 1.301 10 C CA -0.022 58.978 59.018 -0.031 0.000 1.703 10 C CB -0.065 27.649 27.740 -0.042 0.000 2.141 10 C HN 0.967 nan 8.230 nan 0.000 0.656 11 G N 1.277 110.066 108.800 -0.019 0.000 2.179 11 G HA2 -0.229 3.731 3.960 0.001 0.000 0.260 11 G HA3 -0.229 3.731 3.960 0.001 0.000 0.260 11 G C -0.134 174.757 174.900 -0.015 0.000 0.977 11 G CA 0.661 45.751 45.100 -0.017 0.000 0.641 11 G HN 0.695 nan 8.290 nan 0.000 0.533 12 D N 0.720 121.112 120.400 -0.013 0.000 2.372 12 D HA 0.308 4.949 4.640 0.001 0.000 0.243 12 D C 1.326 177.619 176.300 -0.011 0.000 1.297 12 D CA -0.399 53.596 54.000 -0.009 0.000 0.958 12 D CB 0.280 41.076 40.800 -0.007 0.000 1.114 12 D HN 0.534 nan 8.370 nan 0.000 0.496 13 R N 0.469 120.965 120.500 -0.008 0.000 2.347 13 R HA 0.512 4.852 4.340 0.001 0.000 0.304 13 R C -0.472 175.822 176.300 -0.011 0.000 1.072 13 R CA -0.646 55.447 56.100 -0.011 0.000 0.980 13 R CB 0.117 30.413 30.300 -0.006 0.000 0.986 13 R HN 0.263 nan 8.270 nan 0.000 0.448 14 A N 2.609 125.411 122.820 -0.030 0.000 2.407 14 A HA 0.188 4.508 4.320 0.001 0.000 0.248 14 A C 1.046 178.615 177.584 -0.025 0.000 1.082 14 A CA -0.109 51.904 52.037 -0.040 0.000 0.785 14 A CB 0.509 19.438 19.000 -0.119 0.000 1.020 14 A HN 0.959 nan 8.150 nan 0.000 0.489 15 S N 0.964 116.683 115.700 0.031 0.000 2.512 15 S HA 0.534 5.004 4.470 0.001 0.000 0.216 15 S C 0.769 175.364 174.600 -0.008 0.000 1.006 15 S CA 0.559 58.794 58.200 0.060 0.000 0.915 15 S CB -0.144 63.147 63.200 0.152 0.000 0.824 15 S HN 2.314 nan 8.310 nan 0.000 0.497 16 G N -0.183 108.513 108.800 -0.173 0.000 2.343 16 G HA2 0.355 4.315 3.960 0.001 0.000 0.289 16 G HA3 0.355 4.315 3.960 0.001 0.000 0.289 16 G C -2.053 172.413 174.900 -0.724 0.000 1.295 16 G CA -1.075 43.795 45.100 -0.383 0.000 0.869 16 G HN 0.135 nan 8.290 nan 0.000 0.522 17 Y N 1.480 121.500 120.300 -0.467 0.000 2.336 17 Y HA 0.563 5.113 4.550 0.000 0.000 0.335 17 Y C 0.586 176.146 175.900 -0.566 0.000 1.046 17 Y CA -0.098 57.782 58.100 -0.366 0.000 1.198 17 Y CB 1.106 39.449 38.460 -0.195 0.000 1.182 17 Y HN 0.311 nan 8.280 nan 0.000 0.502 18 H N 4.174 123.243 119.070 -0.002 0.000 2.727 18 H HA 0.177 4.733 4.556 0.001 0.000 0.330 18 H C -0.718 174.584 175.328 -0.042 0.000 0.986 18 H CA -1.439 54.537 56.048 -0.119 0.000 1.251 18 H CB 0.665 30.407 29.762 -0.033 0.000 1.493 18 H HN 0.832 nan 8.280 nan 0.000 0.515 19 Y N 1.312 121.720 120.300 0.180 0.000 3.589 19 Y HA -0.372 4.179 4.550 0.001 0.000 0.218 19 Y C 1.041 176.983 175.900 0.070 0.000 1.234 19 Y CA 0.738 58.920 58.100 0.136 0.000 1.576 19 Y CB -1.879 36.697 38.460 0.193 0.000 1.487 19 Y HN 0.871 nan 8.280 nan 0.000 0.616 20 N N -1.784 116.989 118.700 0.121 0.000 2.882 20 N HA -0.104 4.637 4.740 0.001 0.000 0.249 20 N C -0.601 174.988 175.510 0.131 0.000 1.079 20 N CA 0.977 54.093 53.050 0.108 0.000 0.800 20 N CB -0.946 37.594 38.487 0.090 0.000 1.124 20 N HN 0.949 nan 8.380 nan 0.000 0.557 21 A N -0.314 122.584 122.820 0.130 0.000 2.520 21 A HA 0.635 4.955 4.320 0.001 0.000 0.298 21 A C -0.931 176.631 177.584 -0.036 0.000 1.051 21 A CA -0.646 51.440 52.037 0.082 0.000 0.690 21 A CB 1.106 20.109 19.000 0.005 0.000 1.281 21 A HN 0.294 nan 8.150 nan 0.000 0.402 22 L N 3.034 124.148 121.223 -0.181 0.000 2.565 22 L HA 0.504 4.844 4.340 0.001 0.000 0.275 22 L C 0.569 177.325 176.870 -0.190 0.000 1.137 22 L CA 1.422 55.982 54.840 -0.467 0.000 0.915 22 L CB -0.408 41.349 42.059 -0.504 0.000 1.232 22 L HN 0.938 nan 8.230 nan 0.000 0.473 23 T N 1.200 115.697 114.554 -0.096 0.000 2.841 23 T HA 0.595 4.946 4.350 0.001 0.000 0.296 23 T C 0.107 174.872 174.700 0.110 0.000 1.166 23 T CA -0.505 61.618 62.100 0.038 0.000 1.007 23 T CB 0.814 69.743 68.868 0.102 0.000 1.253 23 T HN 0.754 nan 8.240 nan 0.000 0.511 24 C N 0.294 119.636 119.300 0.069 0.000 2.345 24 C HA 0.668 5.129 4.460 0.001 0.000 0.369 24 C C 1.908 176.915 174.990 0.028 0.000 1.273 24 C CA -0.554 58.496 59.018 0.053 0.000 2.310 24 C CB 0.296 28.048 27.740 0.020 0.000 2.219 24 C HN 0.918 nan 8.230 nan 0.000 0.587 25 E N 0.864 121.067 120.200 0.005 0.000 2.077 25 E HA -0.020 4.331 4.350 0.001 0.000 0.193 25 E C 2.248 178.842 176.600 -0.009 0.000 0.989 25 E CA 1.906 58.280 56.400 -0.042 0.000 0.800 25 E CB -0.919 28.773 29.700 -0.014 0.000 0.746 25 E HN 1.005 nan 8.360 nan 0.000 0.452 26 G N 0.740 109.551 108.800 0.018 0.000 2.459 26 G HA2 -0.295 3.665 3.960 0.001 0.000 0.217 26 G HA3 -0.295 3.665 3.960 0.001 0.000 0.217 26 G C 1.924 176.882 174.900 0.098 0.000 1.183 26 G CA 1.196 46.321 45.100 0.042 0.000 0.776 26 G HN 0.339 nan 8.290 nan 0.000 0.552 27 C N 0.227 119.581 119.300 0.090 0.000 2.435 27 C HA 0.105 4.565 4.460 0.001 0.000 0.279 27 C C 2.702 177.834 174.990 0.236 0.000 1.321 27 C CA 0.928 60.050 59.018 0.174 0.000 1.752 27 C CB -0.598 27.205 27.740 0.105 0.000 1.959 27 C HN 0.615 nan 8.230 nan 0.000 0.500 28 K N 1.260 121.728 120.400 0.114 0.000 2.009 28 K HA -0.137 4.184 4.320 0.001 0.000 0.210 28 K C 2.136 178.855 176.600 0.197 0.000 1.049 28 K CA 2.089 58.434 56.287 0.097 0.000 0.929 28 K CB -0.644 31.646 32.500 -0.351 0.000 0.714 28 K HN 0.463 nan 8.250 nan 0.000 0.440 29 G N 0.441 109.312 108.800 0.119 0.000 2.408 29 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 29 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 29 G C 1.352 176.339 174.900 0.146 0.000 1.150 29 G CA 0.613 45.782 45.100 0.116 0.000 0.776 29 G HN 0.442 nan 8.290 nan 0.000 0.542 30 F N 0.628 120.626 119.950 0.080 0.000 2.134 30 F HA 0.040 4.568 4.527 0.001 0.000 0.299 30 F C 2.080 177.959 175.800 0.130 0.000 1.097 30 F CA 1.146 59.194 58.000 0.081 0.000 1.264 30 F CB -0.275 38.763 39.000 0.063 0.000 1.001 30 F HN 0.122 nan 8.300 nan 0.000 0.479 31 F N 1.438 121.379 119.950 -0.014 0.000 2.113 31 F HA -0.106 4.421 4.527 0.001 0.000 0.297 31 F C 2.791 178.438 175.800 -0.255 0.000 1.103 31 F CA 2.113 60.026 58.000 -0.144 0.000 1.248 31 F CB -0.791 38.215 39.000 0.009 0.000 0.999 31 F HN -0.064 nan 8.300 nan 0.000 0.475 32 R N 0.302 120.716 120.500 -0.144 0.000 2.083 32 R HA -0.182 4.159 4.340 0.001 0.000 0.237 32 R C 2.450 178.585 176.300 -0.275 0.000 1.137 32 R CA 1.839 57.784 56.100 -0.258 0.000 0.951 32 R CB -0.277 30.027 30.300 0.008 0.000 0.851 32 R HN 0.255 nan 8.270 nan 0.000 0.434 33 R N -0.133 120.243 120.500 -0.207 0.000 2.070 33 R HA -0.051 4.290 4.340 0.001 0.000 0.233 33 R C 2.521 178.656 176.300 -0.276 0.000 1.137 33 R CA 1.868 57.854 56.100 -0.189 0.000 0.945 33 R CB -0.343 29.889 30.300 -0.115 0.000 0.845 33 R HN 0.212 nan 8.270 nan 0.000 0.430 34 S N 0.525 115.978 115.700 -0.411 0.000 2.374 34 S HA -0.144 4.327 4.470 0.001 0.000 0.227 34 S C 2.135 176.487 174.600 -0.413 0.000 1.037 34 S CA 1.582 59.534 58.200 -0.413 0.000 1.024 34 S CB -0.276 62.591 63.200 -0.555 0.000 0.861 34 S HN 0.095 nan 8.310 nan 0.000 0.456 35 V N 2.107 121.695 119.914 -0.543 0.000 2.323 35 V HA -0.147 3.973 4.120 0.001 0.000 0.244 35 V C 2.863 178.759 176.094 -0.330 0.000 1.041 35 V CA 1.961 63.956 62.300 -0.508 0.000 1.025 35 V CB -1.617 29.748 31.823 -0.763 0.000 0.656 35 V HN 0.752 nan 8.190 nan 0.000 0.451 36 T N -1.268 113.111 114.554 -0.291 0.000 2.803 36 T HA -0.228 4.122 4.350 0.001 0.000 0.269 36 T C 1.579 176.183 174.700 -0.159 0.000 1.052 36 T CA 1.457 63.443 62.100 -0.190 0.000 1.136 36 T CB -0.301 68.480 68.868 -0.146 0.000 0.864 36 T HN 0.470 nan 8.240 nan 0.000 0.467 37 K N 0.779 121.073 120.400 -0.178 0.000 2.374 37 K HA 0.289 4.609 4.320 0.001 0.000 0.196 37 K C 0.463 176.959 176.600 -0.172 0.000 1.023 37 K CA 0.260 56.457 56.287 -0.150 0.000 1.103 37 K CB 0.353 32.772 32.500 -0.136 0.000 0.848 37 K HN 0.256 nan 8.250 nan 0.000 0.528 38 S N 0.468 116.045 115.700 -0.205 0.000 3.581 38 S HA -0.223 4.248 4.470 0.001 0.000 0.354 38 S C 0.278 174.732 174.600 -0.243 0.000 1.059 38 S CA 0.386 58.464 58.200 -0.203 0.000 1.060 38 S CB -1.851 61.260 63.200 -0.148 0.000 0.908 38 S HN 0.574 nan 8.310 nan 0.000 0.475 39 A N 0.348 122.974 122.820 -0.324 0.000 2.520 39 A HA 0.485 4.805 4.320 0.001 0.000 0.235 39 A C 0.423 177.645 177.584 -0.602 0.000 1.065 39 A CA 0.138 51.888 52.037 -0.478 0.000 0.764 39 A CB 0.408 19.031 19.000 -0.628 0.000 1.002 39 A HN 0.812 nan 8.150 nan 0.000 0.502 40 V N 3.215 122.798 119.914 -0.552 0.000 2.407 40 V HA 0.369 4.489 4.120 0.001 0.000 0.291 40 V C -0.859 175.008 176.094 -0.379 0.000 1.018 40 V CA -0.309 61.754 62.300 -0.395 0.000 0.842 40 V CB 0.574 32.287 31.823 -0.183 0.000 0.996 40 V HN 0.797 nan 8.190 nan 0.000 0.426 41 Y N 2.243 122.557 120.300 0.023 0.000 2.488 41 Y HA 0.644 5.195 4.550 0.001 0.000 0.325 41 Y C 0.399 176.315 175.900 0.027 0.000 1.204 41 Y CA -0.668 57.454 58.100 0.037 0.000 1.229 41 Y CB 1.679 40.191 38.460 0.085 0.000 1.274 41 Y HN 0.597 nan 8.280 nan 0.000 0.493 42 C N 2.527 121.948 119.300 0.200 0.000 2.383 42 C HA 0.385 4.846 4.460 0.001 0.000 0.330 42 C C -0.044 174.981 174.990 0.058 0.000 1.168 42 C CA -1.166 57.910 59.018 0.096 0.000 1.374 42 C CB -0.983 26.785 27.740 0.046 0.000 2.014 42 C HN 1.012 nan 8.230 nan 0.000 0.439 43 C N 8.003 127.340 119.300 0.062 0.000 2.638 43 C HA 0.209 4.670 4.460 0.001 0.000 0.410 43 C C 1.584 176.535 174.990 -0.065 0.000 1.404 43 C CA 0.081 59.121 59.018 0.038 0.000 1.651 43 C CB -0.720 27.080 27.740 0.101 0.000 2.495 43 C HN 0.953 nan 8.230 nan 0.000 0.606 44 K N 4.722 124.963 120.400 -0.265 0.000 2.504 44 K HA 0.165 4.485 4.320 0.001 0.000 0.199 44 K C -0.200 176.048 176.600 -0.587 0.000 1.028 44 K CA 0.227 56.261 56.287 -0.421 0.000 1.164 44 K CB 0.002 32.193 32.500 -0.515 0.000 0.877 44 K HN 0.708 nan 8.250 nan 0.000 0.508 45 F N -0.376 119.579 119.950 0.008 0.000 3.168 45 F HA 0.365 4.893 4.527 0.001 0.000 0.237 45 F C 1.841 177.647 175.800 0.011 0.000 1.560 45 F CA -1.073 56.932 58.000 0.008 0.000 0.948 45 F CB 0.012 39.015 39.000 0.004 0.000 1.885 45 F HN -0.094 nan 8.300 nan 0.000 0.360 46 G N -0.813 108.145 108.800 0.263 0.000 3.233 46 G HA2 0.198 4.159 3.960 0.001 0.000 0.227 46 G HA3 0.198 4.159 3.960 0.001 0.000 0.227 46 G C 0.353 175.315 174.900 0.103 0.000 1.175 46 G CA -0.159 45.021 45.100 0.134 0.000 0.781 46 G HN 0.470 nan 8.290 nan 0.000 0.542 47 R N -1.908 118.665 120.500 0.122 0.000 3.863 47 R HA -0.246 4.095 4.340 0.001 0.000 0.313 47 R C 0.912 177.256 176.300 0.073 0.000 1.202 47 R CA 0.735 56.890 56.100 0.092 0.000 0.852 47 R CB -1.606 28.735 30.300 0.068 0.000 1.292 47 R HN 0.498 nan 8.270 nan 0.000 0.519 48 A N -0.891 121.971 122.820 0.070 0.000 2.573 48 A HA 0.270 4.591 4.320 0.001 0.000 0.269 48 A C 0.172 177.770 177.584 0.025 0.000 0.901 48 A CA -0.417 51.645 52.037 0.043 0.000 1.066 48 A CB 0.271 19.291 19.000 0.034 0.000 1.221 48 A HN 0.281 nan 8.150 nan 0.000 0.483 49 C N 1.488 120.805 119.300 0.028 0.000 2.634 49 C HA 0.265 4.726 4.460 0.001 0.000 0.418 49 C C 0.917 175.895 174.990 -0.021 0.000 1.373 49 C CA 0.044 59.053 59.018 -0.016 0.000 1.756 49 C CB -0.722 27.008 27.740 -0.017 0.000 2.589 49 C HN 0.682 nan 8.230 nan 0.000 0.602 50 E N 3.312 123.491 120.200 -0.035 0.000 2.227 50 E HA 0.290 4.640 4.350 0.001 0.000 0.282 50 E C -0.505 176.074 176.600 -0.035 0.000 1.015 50 E CA -0.657 55.727 56.400 -0.027 0.000 0.823 50 E CB 0.547 30.232 29.700 -0.025 0.000 1.081 50 E HN 0.530 nan 8.360 nan 0.000 0.396 51 M N 3.764 123.344 119.600 -0.033 0.000 2.249 51 M HA 0.252 4.732 4.480 0.001 0.000 0.351 51 M C -0.506 175.776 176.300 -0.029 0.000 1.180 51 M CA -0.128 55.146 55.300 -0.043 0.000 1.127 51 M CB 0.625 33.195 32.600 -0.051 0.000 1.546 51 M HN 0.612 nan 8.290 nan 0.000 0.461 52 D N 1.039 121.424 120.400 -0.026 0.000 2.713 52 D HA 0.287 4.927 4.640 0.001 0.000 0.306 52 D C 0.081 176.379 176.300 -0.002 0.000 1.299 52 D CA -0.688 53.309 54.000 -0.005 0.000 0.823 52 D CB 0.526 41.335 40.800 0.015 0.000 1.353 52 D HN 0.475 nan 8.370 nan 0.000 0.447 53 M N -0.903 118.707 119.600 0.016 0.000 2.446 53 M HA -0.032 4.448 4.480 0.001 0.000 0.263 53 M C 0.986 177.311 176.300 0.042 0.000 1.066 53 M CA 1.177 56.486 55.300 0.014 0.000 1.087 53 M CB -0.245 32.367 32.600 0.020 0.000 1.406 53 M HN 0.499 nan 8.290 nan 0.000 0.459 54 Y N -0.022 120.241 120.300 -0.062 0.000 2.266 54 Y HA -0.042 4.508 4.550 0.000 0.000 0.294 54 Y C 2.186 178.038 175.900 -0.080 0.000 1.127 54 Y CA 1.125 59.187 58.100 -0.063 0.000 1.140 54 Y CB -0.054 38.369 38.460 -0.061 0.000 1.071 54 Y HN 0.018 nan 8.280 nan 0.000 0.525 55 M N 1.604 121.173 119.600 -0.052 0.000 2.279 55 M HA -0.128 4.353 4.480 0.001 0.000 0.264 55 M C 2.236 178.409 176.300 -0.211 0.000 1.062 55 M CA 1.534 56.733 55.300 -0.168 0.000 1.099 55 M CB -0.519 32.042 32.600 -0.064 0.000 1.394 55 M HN 0.407 nan 8.290 nan 0.000 0.426 56 R N -0.478 119.908 120.500 -0.190 0.000 2.120 56 R HA -0.156 4.184 4.340 0.001 0.000 0.234 56 R C 1.693 177.807 176.300 -0.310 0.000 1.123 56 R CA 1.685 57.636 56.100 -0.248 0.000 0.975 56 R CB -0.581 29.594 30.300 -0.208 0.000 0.866 56 R HN 0.361 nan 8.270 nan 0.000 0.446 57 R N 0.125 120.463 120.500 -0.270 0.000 2.210 57 R HA 0.154 4.494 4.340 0.001 0.000 0.203 57 R C 1.805 177.967 176.300 -0.230 0.000 1.010 57 R CA 0.334 56.288 56.100 -0.242 0.000 1.008 57 R CB 0.104 30.280 30.300 -0.207 0.000 0.923 57 R HN 0.054 nan 8.270 nan 0.000 0.469 58 K N 0.072 120.313 120.400 -0.264 0.000 2.305 58 K HA 0.058 4.378 4.320 0.001 0.000 0.199 58 K C 0.257 176.867 176.600 0.017 0.000 1.047 58 K CA 0.404 56.603 56.287 -0.146 0.000 0.976 58 K CB 0.273 32.631 32.500 -0.238 0.000 0.765 58 K HN 0.084 nan 8.250 nan 0.000 0.474 59 C N 1.895 121.153 119.300 -0.070 0.000 2.789 59 C HA 0.259 4.720 4.460 0.001 0.000 0.324 59 C C 1.352 176.236 174.990 -0.177 0.000 1.042 59 C CA -0.704 58.304 59.018 -0.018 0.000 1.396 59 C CB -0.074 27.732 27.740 0.110 0.000 1.870 59 C HN 0.423 nan 8.230 nan 0.000 0.470 60 Q N 1.243 120.877 119.800 -0.276 0.000 2.124 60 Q HA -0.226 4.115 4.340 0.001 0.000 0.202 60 Q C 1.843 177.706 176.000 -0.227 0.000 0.977 60 Q CA 1.924 57.431 55.803 -0.493 0.000 0.850 60 Q CB 0.275 28.421 28.738 -0.986 0.000 0.901 60 Q HN 0.910 nan 8.270 nan 0.000 0.429 61 E N 0.367 120.554 120.200 -0.022 0.000 2.051 61 E HA -0.183 4.167 4.350 0.001 0.000 0.192 61 E C 1.866 178.560 176.600 0.157 0.000 0.991 61 E CA 1.298 57.831 56.400 0.220 0.000 0.799 61 E CB 0.016 29.844 29.700 0.214 0.000 0.748 61 E HN 0.356 nan 8.360 nan 0.000 0.449 62 C N 0.568 119.914 119.300 0.078 0.000 2.432 62 C HA 0.013 4.473 4.460 0.001 0.000 0.280 62 C C 2.705 177.712 174.990 0.029 0.000 1.353 62 C CA 0.576 59.630 59.018 0.059 0.000 1.766 62 C CB -1.028 26.737 27.740 0.042 0.000 1.924 62 C HN 0.448 nan 8.230 nan 0.000 0.509 63 R N 0.492 120.961 120.500 -0.051 0.000 2.073 63 R HA -0.097 4.243 4.340 0.001 0.000 0.229 63 R C 2.130 178.509 176.300 0.132 0.000 1.120 63 R CA 1.250 57.272 56.100 -0.129 0.000 0.967 63 R CB -0.419 29.540 30.300 -0.569 0.000 0.862 63 R HN 0.422 nan 8.270 nan 0.000 0.436 64 L N 1.577 123.034 121.223 0.389 0.000 2.083 64 L HA -0.125 4.216 4.340 0.001 0.000 0.209 64 L C 1.789 178.859 176.870 0.333 0.000 1.083 64 L CA 1.844 57.033 54.840 0.582 0.000 0.752 64 L CB -0.277 42.146 42.059 0.606 0.000 0.899 64 L HN 0.064 nan 8.230 nan 0.000 0.433 65 K N -0.532 120.005 120.400 0.228 0.000 2.057 65 K HA -0.234 4.087 4.320 0.001 0.000 0.207 65 K C 2.179 178.850 176.600 0.118 0.000 1.049 65 K CA 1.565 57.945 56.287 0.156 0.000 0.931 65 K CB -0.181 32.389 32.500 0.117 0.000 0.714 65 K HN 0.098 nan 8.250 nan 0.000 0.440 66 K N 1.344 121.802 120.400 0.096 0.000 2.026 66 K HA -0.121 4.199 4.320 0.001 0.000 0.208 66 K C 1.945 178.578 176.600 0.054 0.000 1.048 66 K CA 1.569 57.890 56.287 0.056 0.000 0.929 66 K CB -0.681 31.835 32.500 0.027 0.000 0.713 66 K HN 0.133 nan 8.250 nan 0.000 0.439 67 C N 0.246 119.603 119.300 0.094 0.000 2.385 67 C HA -0.125 4.335 4.460 0.001 0.000 0.275 67 C C 2.447 177.408 174.990 -0.049 0.000 1.207 67 C CA 0.658 59.693 59.018 0.028 0.000 1.760 67 C CB -1.005 26.833 27.740 0.163 0.000 2.051 67 C HN 0.460 nan 8.230 nan 0.000 0.467 68 L N 1.155 122.420 121.223 0.071 0.000 2.027 68 L HA -0.039 4.301 4.340 0.001 0.000 0.206 68 L C 2.758 179.652 176.870 0.039 0.000 1.074 68 L CA 2.205 57.090 54.840 0.075 0.000 0.745 68 L CB -1.621 40.526 42.059 0.146 0.000 0.898 68 L HN 0.327 nan 8.230 nan 0.000 0.433 69 A N -1.405 121.441 122.820 0.045 0.000 1.978 69 A HA -0.150 4.171 4.320 0.001 0.000 0.220 69 A C 2.319 179.913 177.584 0.017 0.000 1.170 69 A CA 1.653 53.709 52.037 0.033 0.000 0.636 69 A CB -0.723 18.297 19.000 0.035 0.000 0.810 69 A HN 0.235 nan 8.150 nan 0.000 0.448 70 V N -1.188 118.727 119.914 0.002 0.000 3.573 70 V HA 0.263 4.384 4.120 0.001 0.000 0.270 70 V C 1.686 177.774 176.094 -0.010 0.000 1.221 70 V CA 1.231 63.527 62.300 -0.006 0.000 1.163 70 V CB -0.354 31.459 31.823 -0.017 0.000 0.847 70 V HN 1.095 nan 8.190 nan 0.000 0.468 71 G N -0.246 108.545 108.800 -0.016 0.000 2.163 71 G HA2 -0.219 3.741 3.960 0.001 0.000 0.213 71 G HA3 -0.219 3.741 3.960 0.001 0.000 0.213 71 G C 0.118 174.996 174.900 -0.036 0.000 0.991 71 G CA -0.076 45.020 45.100 -0.005 0.000 0.653 71 G HN 0.395 nan 8.290 nan 0.000 0.518 72 M N 0.963 120.465 119.600 -0.163 0.000 2.219 72 M HA 0.310 4.791 4.480 0.001 0.000 0.353 72 M C 0.770 176.991 176.300 -0.131 0.000 1.304 72 M CA 0.367 55.463 55.300 -0.340 0.000 1.115 72 M CB 0.488 32.431 32.600 -1.095 0.000 1.664 72 M HN 0.137 nan 8.290 nan 0.000 0.459 73 R N 4.734 125.309 120.500 0.124 0.000 2.215 73 R HA 0.231 4.571 4.340 0.001 0.000 0.336 73 R C -1.649 174.873 176.300 0.369 0.000 0.996 73 R CA -1.580 54.665 56.100 0.243 0.000 0.847 73 R CB 0.579 30.991 30.300 0.185 0.000 1.127 73 R HN 0.455 nan 8.270 nan 0.000 0.465 74 P HA -0.237 nan 4.420 nan 0.000 0.215 74 P C 0.232 177.543 177.300 0.018 0.000 1.153 74 P CA 1.503 64.657 63.100 0.091 0.000 0.853 74 P CB 0.385 32.100 31.700 0.026 0.000 0.788 75 E N -0.416 119.823 120.200 0.065 0.000 2.333 75 E HA -0.124 4.226 4.350 0.001 0.000 0.198 75 E C 1.635 178.281 176.600 0.078 0.000 1.007 75 E CA 1.005 57.434 56.400 0.049 0.000 0.845 75 E CB -1.556 28.176 29.700 0.053 0.000 0.766 75 E HN 0.255 nan 8.360 nan 0.000 0.507 76 C N 0.730 120.116 119.300 0.144 0.000 2.697 76 C HA 0.244 4.704 4.460 0.001 0.000 0.267 76 C C 0.590 175.743 174.990 0.271 0.000 1.278 76 C CA -0.639 58.511 59.018 0.221 0.000 1.708 76 C CB -0.516 27.414 27.740 0.316 0.000 1.860 76 C HN 0.180 nan 8.230 nan 0.000 0.589 77 V N 1.821 121.778 119.914 0.072 0.000 2.389 77 V HA 0.156 4.277 4.120 0.001 0.000 0.264 77 V C 0.740 176.838 176.094 0.006 0.000 1.049 77 V CA 0.592 62.852 62.300 -0.067 0.000 0.932 77 V CB 0.991 32.587 31.823 -0.379 0.000 1.011 77 V HN 0.289 nan 8.190 nan 0.000 0.475 78 V N 8.422 128.389 119.914 0.087 0.000 5.827 78 V HA -0.115 4.006 4.120 0.001 0.000 0.194 78 V C -1.311 174.801 176.094 0.030 0.000 0.697 78 V CA -0.137 62.195 62.300 0.053 0.000 0.531 78 V CB -1.007 30.827 31.823 0.018 0.000 0.266 78 V HN 0.920 nan 8.190 nan 0.000 0.447 79 P HA 0.304 nan 4.420 nan 0.000 0.277 79 P C -0.211 177.103 177.300 0.024 0.000 1.271 79 P CA -0.259 62.861 63.100 0.033 0.000 0.795 79 P CB 0.624 32.354 31.700 0.049 0.000 1.101 80 E N 0.917 121.127 120.200 0.016 0.000 1.791 80 E HA 0.260 4.611 4.350 0.001 0.000 0.263 80 E C 0.872 177.482 176.600 0.015 0.000 1.213 80 E CA 0.884 57.291 56.400 0.012 0.000 0.991 80 E CB -1.416 28.288 29.700 0.006 0.000 1.068 80 E HN 0.726 nan 8.360 nan 0.000 0.417 81 N N 0.000 118.711 118.700 0.018 0.000 1.763 81 N HA 0.000 4.740 4.740 0.001 0.000 0.220 81 N CA 0.000 53.061 53.050 0.019 0.000 0.885 81 N CB 0.000 38.496 38.487 0.014 0.000 1.341 81 N HN 0.000 nan 8.380 nan 0.000 0.667