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 1a6y_1_A DATA FIRST_RESID 99 DATA SEQUENCE LLCKVCGDVA SGFHYGVLAC EGCKGFFRRS IQQNQYKRCL KNENCSIVRI DATA SEQUENCE NRNRCQQCRF KKCLSVGMSR DAVRFGR 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 99 L HA 0.000 nan 4.340 nan 0.000 0.000 99 L C 0.000 176.892 176.870 0.037 0.000 0.000 99 L CA 0.000 54.862 54.840 0.038 0.000 0.000 99 L CB 0.000 42.090 42.059 0.052 0.000 0.000 100 L N 1.016 122.261 121.223 0.037 0.000 2.386 100 L HA 0.436 4.759 4.340 -0.028 0.000 0.271 100 L C -0.095 176.795 176.870 0.033 0.000 0.993 100 L CA -0.659 54.199 54.840 0.031 0.000 0.819 100 L CB 2.122 44.193 42.059 0.020 0.000 1.294 100 L HN 0.716 nan 8.230 nan 0.000 0.414 101 C N 3.637 122.957 119.300 0.033 0.000 2.419 101 C HA -0.066 4.377 4.460 -0.028 0.000 0.398 101 C C 1.705 176.704 174.990 0.015 0.000 1.498 101 C CA -0.143 58.894 59.018 0.031 0.000 1.494 101 C CB -0.397 27.358 27.740 0.024 0.000 2.485 101 C HN 0.801 nan 8.230 nan 0.000 0.608 102 K N 4.103 124.509 120.400 0.009 0.000 2.668 102 K HA 0.078 4.381 4.320 -0.028 0.000 0.204 102 K C 0.879 177.468 176.600 -0.017 0.000 1.016 102 K CA 0.588 56.872 56.287 -0.004 0.000 1.131 102 K CB 0.050 32.544 32.500 -0.011 0.000 0.891 102 K HN 0.805 nan 8.250 nan 0.000 0.499 103 V N -1.033 118.874 119.914 -0.012 0.000 3.368 103 V HA -0.041 4.062 4.120 -0.028 0.000 0.255 103 V C 0.942 177.025 176.094 -0.018 0.000 1.466 103 V CA 0.503 62.792 62.300 -0.017 0.000 1.095 103 V CB 0.840 32.657 31.823 -0.010 0.000 0.899 103 V HN 0.570 nan 8.190 nan 0.000 0.440 104 C N -0.611 118.680 119.300 -0.015 0.000 3.543 104 C HA 0.633 5.077 4.460 -0.028 0.000 0.281 104 C C 1.757 176.739 174.990 -0.014 0.000 2.362 104 C CA -0.245 58.760 59.018 -0.022 0.000 1.649 104 C CB -0.328 27.391 27.740 -0.034 0.000 3.429 104 C HN 0.913 nan 8.230 nan 0.000 0.407 105 G N 1.730 110.526 108.800 -0.007 0.000 2.271 105 G HA2 -0.304 3.640 3.960 -0.028 0.000 0.277 105 G HA3 -0.304 3.640 3.960 -0.028 0.000 0.277 105 G C 0.027 174.928 174.900 0.002 0.000 1.004 105 G CA 1.311 46.410 45.100 -0.001 0.000 0.679 105 G HN 0.858 nan 8.290 nan 0.000 0.540 106 D N -0.254 120.147 120.400 0.002 0.000 2.357 106 D HA 0.330 4.953 4.640 -0.028 0.000 0.242 106 D C 1.073 177.382 176.300 0.016 0.000 1.153 106 D CA -0.402 53.602 54.000 0.005 0.000 0.918 106 D CB 0.998 41.800 40.800 0.002 0.000 1.181 106 D HN 0.082 nan 8.370 nan 0.000 0.435 107 V N 1.754 121.679 119.914 0.019 0.000 2.694 107 V HA 0.244 4.347 4.120 -0.028 0.000 0.306 107 V C 0.700 176.819 176.094 0.042 0.000 1.054 107 V CA 0.028 62.345 62.300 0.028 0.000 1.161 107 V CB 0.510 32.349 31.823 0.027 0.000 0.916 107 V HN 0.673 nan 8.190 nan 0.000 0.490 108 A N 3.940 126.792 122.820 0.054 0.000 2.309 108 A HA 0.531 4.834 4.320 -0.028 0.000 0.298 108 A C 1.137 178.781 177.584 0.101 0.000 1.165 108 A CA 0.162 52.249 52.037 0.084 0.000 0.821 108 A CB 0.818 19.871 19.000 0.089 0.000 1.102 108 A HN 1.111 nan 8.150 nan 0.000 0.500 109 S N 1.866 117.656 115.700 0.151 0.000 2.458 109 S HA 0.464 4.917 4.470 -0.028 0.000 0.223 109 S C 0.912 175.623 174.600 0.185 0.000 1.019 109 S CA 0.615 58.915 58.200 0.167 0.000 0.937 109 S CB -0.128 63.182 63.200 0.182 0.000 0.788 109 S HN 1.981 nan 8.310 nan 0.000 0.511 110 G N 0.252 109.180 108.800 0.213 0.000 2.340 110 G HA2 0.421 4.364 3.960 -0.028 0.000 0.299 110 G HA3 0.421 4.364 3.960 -0.028 0.000 0.299 110 G C -1.933 172.857 174.900 -0.182 0.000 1.291 110 G CA -0.991 44.079 45.100 -0.050 0.000 0.841 110 G HN 0.168 nan 8.290 nan 0.000 0.500 111 F N 1.735 121.433 119.950 -0.419 0.000 2.421 111 F HA 0.692 5.203 4.527 -0.026 0.000 0.358 111 F C -0.029 175.454 175.800 -0.528 0.000 1.115 111 F CA -0.272 57.544 58.000 -0.307 0.000 1.160 111 F CB 0.419 39.293 39.000 -0.209 0.000 1.123 111 F HN 0.398 nan 8.300 nan 0.000 0.508 112 H N 4.296 123.112 119.070 -0.423 0.000 2.589 112 H HA 0.284 4.824 4.556 -0.026 0.000 0.351 112 H C -0.833 174.309 175.328 -0.311 0.000 1.074 112 H CA -0.754 55.097 56.048 -0.327 0.000 1.203 112 H CB 0.781 30.495 29.762 -0.081 0.000 1.558 112 H HN 0.602 nan 8.280 nan 0.000 0.522 113 Y N 1.391 121.614 120.300 -0.128 0.000 3.769 113 Y HA -0.282 4.251 4.550 -0.028 0.000 0.214 113 Y C 1.498 177.245 175.900 -0.256 0.000 1.142 113 Y CA 1.464 59.499 58.100 -0.108 0.000 1.543 113 Y CB -1.661 36.811 38.460 0.020 0.000 1.467 113 Y HN 1.134 nan 8.280 nan 0.000 0.620 114 G N -1.795 106.762 108.800 -0.405 0.000 2.141 114 G HA2 0.037 3.980 3.960 -0.028 0.000 0.195 114 G HA3 0.037 3.980 3.960 -0.028 0.000 0.195 114 G C -0.518 174.026 174.900 -0.593 0.000 1.012 114 G CA -0.338 44.496 45.100 -0.442 0.000 0.696 114 G HN 0.846 nan 8.290 nan 0.000 0.508 115 V N -0.282 119.057 119.914 -0.958 0.000 3.108 115 V HA 0.425 4.528 4.120 -0.028 0.000 0.287 115 V C 0.206 176.041 176.094 -0.432 0.000 1.436 115 V CA -1.130 60.865 62.300 -0.509 0.000 1.001 115 V CB 1.869 33.545 31.823 -0.244 0.000 1.141 115 V HN 0.448 nan 8.190 nan 0.000 0.443 116 L N 3.328 124.487 121.223 -0.107 0.000 2.410 116 L HA 0.720 5.043 4.340 -0.028 0.000 0.273 116 L C 0.442 177.340 176.870 0.046 0.000 1.152 116 L CA 0.714 55.577 54.840 0.039 0.000 0.855 116 L CB 0.600 42.725 42.059 0.110 0.000 1.129 116 L HN 0.888 nan 8.230 nan 0.000 0.463 117 A N 1.840 124.749 122.820 0.148 0.000 2.610 117 A HA 0.694 4.997 4.320 -0.028 0.000 0.291 117 A C -0.692 176.975 177.584 0.138 0.000 1.086 117 A CA -0.702 51.412 52.037 0.129 0.000 0.677 117 A CB 0.989 20.054 19.000 0.108 0.000 1.278 117 A HN 0.876 nan 8.150 nan 0.000 0.414 118 C N -0.363 118.971 119.300 0.057 0.000 2.335 118 C HA 0.717 5.160 4.460 -0.028 0.000 0.363 118 C C 1.422 176.399 174.990 -0.022 0.000 1.198 118 C CA -0.389 58.650 59.018 0.035 0.000 2.279 118 C CB 0.633 28.390 27.740 0.028 0.000 2.334 118 C HN 0.885 nan 8.230 nan 0.000 0.559 119 E N 1.443 121.632 120.200 -0.018 0.000 2.147 119 E HA -0.126 4.207 4.350 -0.028 0.000 0.199 119 E C 2.190 178.787 176.600 -0.006 0.000 1.005 119 E CA 2.123 58.498 56.400 -0.042 0.000 0.810 119 E CB -0.847 28.853 29.700 -0.001 0.000 0.736 119 E HN 1.039 nan 8.360 nan 0.000 0.460 120 G N 0.267 109.080 108.800 0.022 0.000 2.408 120 G HA2 -0.238 3.705 3.960 -0.028 0.000 0.217 120 G HA3 -0.238 3.705 3.960 -0.028 0.000 0.217 120 G C 1.809 176.782 174.900 0.120 0.000 1.150 120 G CA 0.972 46.106 45.100 0.056 0.000 0.776 120 G HN 0.320 nan 8.290 nan 0.000 0.542 121 C N -0.298 119.062 119.300 0.100 0.000 2.485 121 C HA 0.239 4.682 4.460 -0.028 0.000 0.277 121 C C 2.569 177.696 174.990 0.227 0.000 1.376 121 C CA 0.453 59.588 59.018 0.196 0.000 1.759 121 C CB -0.292 27.518 27.740 0.116 0.000 1.970 121 C HN 0.559 nan 8.230 nan 0.000 0.509 122 K N 1.572 122.027 120.400 0.091 0.000 1.973 122 K HA -0.103 4.200 4.320 -0.028 0.000 0.212 122 K C 2.186 178.903 176.600 0.195 0.000 1.047 122 K CA 2.006 58.363 56.287 0.117 0.000 0.937 122 K CB -0.737 31.598 32.500 -0.276 0.000 0.721 122 K HN 0.413 nan 8.250 nan 0.000 0.440 123 G N 0.816 109.683 108.800 0.111 0.000 2.476 123 G HA2 -0.317 3.626 3.960 -0.028 0.000 0.218 123 G HA3 -0.317 3.626 3.960 -0.028 0.000 0.218 123 G C 1.377 176.335 174.900 0.097 0.000 1.164 123 G CA 0.998 46.157 45.100 0.097 0.000 0.768 123 G HN 0.481 nan 8.290 nan 0.000 0.560 124 F N 0.318 120.301 119.950 0.056 0.000 2.333 124 F HA 0.067 4.587 4.527 -0.012 0.000 0.300 124 F C 1.947 177.807 175.800 0.101 0.000 1.083 124 F CA 0.913 58.952 58.000 0.065 0.000 1.395 124 F CB -0.127 38.915 39.000 0.070 0.000 1.056 124 F HN 0.127 nan 8.300 nan 0.000 0.529 125 F N 2.002 121.852 119.950 -0.167 0.000 2.118 125 F HA -0.008 4.500 4.527 -0.031 0.000 0.293 125 F C 2.626 178.183 175.800 -0.404 0.000 1.102 125 F CA 1.816 59.640 58.000 -0.294 0.000 1.247 125 F CB -0.909 37.938 39.000 -0.254 0.000 1.017 125 F HN -0.017 nan 8.300 nan 0.000 0.475 126 R N 0.323 120.558 120.500 -0.442 0.000 2.117 126 R HA -0.193 4.130 4.340 -0.028 0.000 0.243 126 R C 2.312 178.372 176.300 -0.400 0.000 1.143 126 R CA 2.019 57.875 56.100 -0.405 0.000 0.968 126 R CB -1.033 29.259 30.300 -0.013 0.000 0.863 126 R HN 0.267 nan 8.270 nan 0.000 0.444 127 R N 0.573 120.862 120.500 -0.351 0.000 2.120 127 R HA -0.027 4.296 4.340 -0.028 0.000 0.234 127 R C 1.519 177.512 176.300 -0.511 0.000 1.123 127 R CA 1.783 57.684 56.100 -0.332 0.000 0.975 127 R CB -0.024 30.140 30.300 -0.226 0.000 0.866 127 R HN 0.386 nan 8.270 nan 0.000 0.446 128 S N 0.605 115.840 115.700 -0.776 0.000 2.414 128 S HA -0.050 4.403 4.470 -0.028 0.000 0.227 128 S C 1.850 175.920 174.600 -0.883 0.000 1.022 128 S CA 1.099 58.660 58.200 -1.065 0.000 0.958 128 S CB -0.038 62.141 63.200 -1.701 0.000 0.797 128 S HN 0.527 nan 8.310 nan 0.000 0.493 129 I N -1.257 118.876 120.570 -0.728 0.000 2.867 129 I HA 0.186 4.339 4.170 -0.028 0.000 0.265 129 I C 1.669 177.582 176.117 -0.340 0.000 1.162 129 I CA 0.572 61.585 61.300 -0.478 0.000 1.471 129 I CB -0.275 37.400 38.000 -0.542 0.000 1.123 129 I HN 0.053 nan 8.210 nan 0.000 0.440 130 Q N 3.203 122.796 119.800 -0.345 0.000 2.259 130 Q HA 0.112 4.435 4.340 -0.028 0.000 0.228 130 Q C -0.715 175.167 176.000 -0.196 0.000 0.909 130 Q CA 0.232 55.905 55.803 -0.217 0.000 0.948 130 Q CB -0.038 28.596 28.738 -0.172 0.000 1.041 130 Q HN 0.798 nan 8.270 nan 0.000 0.445 131 Q N -1.721 117.942 119.800 -0.228 0.000 2.848 131 Q HA 0.277 4.600 4.340 -0.028 0.000 0.288 131 Q C -1.535 174.332 176.000 -0.222 0.000 0.907 131 Q CA -0.719 54.965 55.803 -0.198 0.000 0.792 131 Q CB 0.199 28.816 28.738 -0.201 0.000 1.534 131 Q HN 0.025 nan 8.270 nan 0.000 0.419 132 N N 0.551 119.146 118.700 -0.175 0.000 2.426 132 N HA 0.222 4.945 4.740 -0.028 0.000 0.257 132 N C -1.207 174.189 175.510 -0.189 0.000 1.002 132 N CA -0.061 52.891 53.050 -0.163 0.000 0.942 132 N CB 0.786 39.210 38.487 -0.106 0.000 1.112 132 N HN 0.394 nan 8.380 nan 0.000 0.499 133 Q N 3.008 122.703 119.800 -0.176 0.000 3.449 133 Q HA 0.098 4.421 4.340 -0.028 0.000 0.272 133 Q C -1.252 174.769 176.000 0.034 0.000 0.787 133 Q CA -0.572 55.181 55.803 -0.084 0.000 0.904 133 Q CB 0.480 29.201 28.738 -0.029 0.000 1.536 133 Q HN 0.565 nan 8.270 nan 0.000 0.387 134 Y N 2.385 122.674 120.300 -0.019 0.000 2.996 134 Y HA -0.237 4.304 4.550 -0.015 0.000 0.367 134 Y C 1.033 176.950 175.900 0.028 0.000 1.251 134 Y CA 0.266 58.374 58.100 0.013 0.000 1.614 134 Y CB -0.063 38.424 38.460 0.046 0.000 1.123 134 Y HN 0.289 nan 8.280 nan 0.000 0.571 135 K N 4.764 125.275 120.400 0.185 0.000 2.561 135 K HA 0.048 4.351 4.320 -0.028 0.000 0.280 135 K C 0.268 176.924 176.600 0.093 0.000 0.975 135 K CA -0.454 55.894 56.287 0.102 0.000 1.024 135 K CB 0.545 33.084 32.500 0.065 0.000 0.883 135 K HN 0.539 nan 8.250 nan 0.000 0.496 136 R N 0.650 121.192 120.500 0.070 0.000 2.890 136 R HA -0.122 4.201 4.340 -0.028 0.000 0.271 136 R C 0.339 176.669 176.300 0.051 0.000 0.983 136 R CA -0.094 56.042 56.100 0.061 0.000 1.145 136 R CB 0.010 30.336 30.300 0.043 0.000 1.050 136 R HN 0.750 nan 8.270 nan 0.000 0.465 137 C N 1.415 120.742 119.300 0.045 0.000 2.466 137 C HA 0.272 4.715 4.460 -0.028 0.000 0.379 137 C C 1.863 176.864 174.990 0.018 0.000 1.251 137 C CA -0.601 58.435 59.018 0.030 0.000 2.263 137 C CB -0.496 27.262 27.740 0.030 0.000 2.511 137 C HN 0.715 nan 8.230 nan 0.000 0.573 138 L N 3.096 124.324 121.223 0.009 0.000 2.115 138 L HA 0.121 4.444 4.340 -0.028 0.000 0.200 138 L C 1.619 178.491 176.870 0.003 0.000 1.094 138 L CA 0.876 55.718 54.840 0.004 0.000 0.769 138 L CB -0.565 41.493 42.059 -0.002 0.000 0.931 138 L HN 0.641 nan 8.230 nan 0.000 0.455 139 K N 2.993 123.392 120.400 -0.001 0.000 2.989 139 K HA 0.020 4.323 4.320 -0.028 0.000 0.264 139 K C -0.309 176.292 176.600 0.001 0.000 1.228 139 K CA 0.143 56.428 56.287 -0.002 0.000 1.186 139 K CB -1.116 31.380 32.500 -0.007 0.000 1.409 139 K HN 0.450 nan 8.250 nan 0.000 0.271 140 N N 0.697 119.400 118.700 0.005 0.000 2.705 140 N HA -0.261 4.462 4.740 -0.028 0.000 0.255 140 N C -0.917 174.598 175.510 0.008 0.000 1.008 140 N CA 0.893 53.947 53.050 0.007 0.000 0.742 140 N CB -1.430 37.060 38.487 0.004 0.000 0.906 140 N HN 0.620 nan 8.380 nan 0.000 0.541 141 E N -2.036 118.171 120.200 0.013 0.000 2.808 141 E HA -0.269 4.064 4.350 -0.028 0.000 0.263 141 E C -0.586 176.021 176.600 0.011 0.000 1.151 141 E CA 1.273 57.684 56.400 0.017 0.000 0.750 141 E CB -0.659 29.054 29.700 0.022 0.000 1.357 141 E HN 0.689 nan 8.360 nan 0.000 0.439 142 N N 0.017 118.719 118.700 0.004 0.000 2.535 142 N HA 0.144 4.867 4.740 -0.028 0.000 0.294 142 N C -1.036 174.471 175.510 -0.006 0.000 1.408 142 N CA -0.228 52.822 53.050 -0.001 0.000 0.927 142 N CB 0.475 38.961 38.487 -0.002 0.000 1.276 142 N HN 0.074 nan 8.380 nan 0.000 0.505 143 C N 0.533 119.830 119.300 -0.006 0.000 2.632 143 C HA 0.283 4.726 4.460 -0.028 0.000 0.415 143 C C 1.564 176.542 174.990 -0.020 0.000 1.332 143 C CA -0.555 58.454 59.018 -0.016 0.000 1.874 143 C CB -0.272 27.455 27.740 -0.021 0.000 2.596 143 C HN 0.465 nan 8.230 nan 0.000 0.590 144 S N 2.872 118.558 115.700 -0.023 0.000 2.596 144 S HA 0.562 5.015 4.470 -0.028 0.000 0.260 144 S C -0.547 174.032 174.600 -0.036 0.000 1.336 144 S CA -0.101 58.084 58.200 -0.025 0.000 0.993 144 S CB 0.152 63.338 63.200 -0.024 0.000 0.923 144 S HN 0.571 nan 8.310 nan 0.000 0.567 145 I N 3.198 123.746 120.570 -0.037 0.000 2.599 145 I HA 0.382 4.535 4.170 -0.028 0.000 0.285 145 I C -0.880 175.211 176.117 -0.044 0.000 1.168 145 I CA -0.337 60.932 61.300 -0.051 0.000 1.060 145 I CB 0.957 38.925 38.000 -0.053 0.000 1.249 145 I HN 0.457 nan 8.210 nan 0.000 0.442 146 V N 5.095 124.980 119.914 -0.047 0.000 3.182 146 V HA 0.477 4.580 4.120 -0.028 0.000 0.308 146 V C 1.299 177.369 176.094 -0.041 0.000 1.240 146 V CA -0.954 61.325 62.300 -0.036 0.000 1.063 146 V CB 2.598 34.404 31.823 -0.028 0.000 1.076 146 V HN 0.739 nan 8.190 nan 0.000 0.446 147 R N -0.387 120.095 120.500 -0.030 0.000 2.200 147 R HA -0.109 4.214 4.340 -0.028 0.000 0.234 147 R C 1.446 177.726 176.300 -0.033 0.000 1.127 147 R CA 1.715 57.798 56.100 -0.029 0.000 0.989 147 R CB -0.022 30.267 30.300 -0.018 0.000 0.869 147 R HN 0.679 nan 8.270 nan 0.000 0.459 148 I N 0.786 121.337 120.570 -0.032 0.000 2.867 148 I HA -0.094 4.059 4.170 -0.028 0.000 0.265 148 I C 0.843 176.936 176.117 -0.040 0.000 1.162 148 I CA 1.036 62.318 61.300 -0.031 0.000 1.471 148 I CB 0.083 38.069 38.000 -0.024 0.000 1.123 148 I HN 0.319 nan 8.210 nan 0.000 0.440 149 N N -0.521 118.150 118.700 -0.048 0.000 2.351 149 N HA 0.063 4.786 4.740 -0.028 0.000 0.254 149 N C 1.460 176.920 175.510 -0.084 0.000 1.241 149 N CA -0.318 52.697 53.050 -0.059 0.000 0.883 149 N CB 0.021 38.479 38.487 -0.049 0.000 1.202 149 N HN 0.118 nan 8.380 nan 0.000 0.512 150 R N 0.233 120.675 120.500 -0.096 0.000 2.152 150 R HA -0.030 4.293 4.340 -0.028 0.000 0.232 150 R C 0.285 176.460 176.300 -0.208 0.000 1.117 150 R CA 1.115 57.128 56.100 -0.144 0.000 0.981 150 R CB -0.484 29.732 30.300 -0.140 0.000 0.870 150 R HN 0.275 nan 8.270 nan 0.000 0.451 151 N N 0.806 119.403 118.700 -0.171 0.000 2.336 151 N HA 0.044 4.767 4.740 -0.028 0.000 0.189 151 N C 1.050 176.464 175.510 -0.161 0.000 1.113 151 N CA 0.157 53.090 53.050 -0.195 0.000 0.858 151 N CB 0.220 38.624 38.487 -0.138 0.000 0.970 151 N HN 0.396 nan 8.380 nan 0.000 0.471 152 R N -0.025 120.397 120.500 -0.130 0.000 2.075 152 R HA 0.083 4.407 4.340 -0.028 0.000 0.226 152 R C 0.711 176.949 176.300 -0.103 0.000 1.114 152 R CA 0.611 56.653 56.100 -0.097 0.000 0.972 152 R CB 0.048 30.305 30.300 -0.071 0.000 0.869 152 R HN 0.047 nan 8.270 nan 0.000 0.437 153 C N 0.845 120.072 119.300 -0.122 0.000 2.340 153 C HA 0.256 4.699 4.460 -0.028 0.000 0.323 153 C C 1.143 176.033 174.990 -0.168 0.000 1.260 153 C CA -0.678 58.276 59.018 -0.107 0.000 1.464 153 C CB 1.400 29.104 27.740 -0.060 0.000 2.156 153 C HN 0.465 nan 8.230 nan 0.000 0.476 154 Q N 1.536 121.208 119.800 -0.214 0.000 2.269 154 Q HA -0.115 4.208 4.340 -0.028 0.000 0.201 154 Q C 1.961 177.888 176.000 -0.121 0.000 0.946 154 Q CA 0.922 56.501 55.803 -0.373 0.000 0.877 154 Q CB 0.191 28.442 28.738 -0.812 0.000 0.963 154 Q HN 0.858 nan 8.270 nan 0.000 0.472 155 Q N 0.039 119.855 119.800 0.027 0.000 2.079 155 Q HA -0.148 4.175 4.340 -0.028 0.000 0.200 155 Q C 1.883 178.011 176.000 0.214 0.000 0.974 155 Q CA 1.237 57.181 55.803 0.235 0.000 0.840 155 Q CB 0.089 28.932 28.738 0.175 0.000 0.898 155 Q HN 0.412 nan 8.270 nan 0.000 0.430 156 C N -0.086 119.270 119.300 0.093 0.000 2.450 156 C HA 0.010 4.453 4.460 -0.028 0.000 0.279 156 C C 2.651 177.682 174.990 0.067 0.000 1.335 156 C CA 0.433 59.489 59.018 0.063 0.000 1.749 156 C CB -0.872 26.874 27.740 0.010 0.000 1.963 156 C HN 0.507 nan 8.230 nan 0.000 0.501 157 R N -0.246 120.273 120.500 0.032 0.000 2.115 157 R HA -0.107 4.217 4.340 -0.028 0.000 0.226 157 R C 2.077 178.573 176.300 0.327 0.000 1.100 157 R CA 1.337 57.433 56.100 -0.007 0.000 0.980 157 R CB -0.388 29.668 30.300 -0.408 0.000 0.875 157 R HN 0.469 nan 8.270 nan 0.000 0.445 158 F N 1.810 121.983 119.950 0.372 0.000 2.118 158 F HA -0.026 4.482 4.527 -0.031 0.000 0.293 158 F C 2.185 178.137 175.800 0.253 0.000 1.102 158 F CA 1.341 59.634 58.000 0.489 0.000 1.247 158 F CB -0.416 38.903 39.000 0.531 0.000 1.017 158 F HN -0.154 nan 8.300 nan 0.000 0.475 159 K N 0.330 120.803 120.400 0.121 0.000 2.113 159 K HA -0.289 4.014 4.320 -0.028 0.000 0.208 159 K C 2.230 178.788 176.600 -0.070 0.000 1.047 159 K CA 1.803 58.056 56.287 -0.058 0.000 0.928 159 K CB -0.182 32.336 32.500 0.030 0.000 0.716 159 K HN 0.105 nan 8.250 nan 0.000 0.446 160 K N 0.784 121.184 120.400 -0.000 0.000 2.025 160 K HA -0.093 4.210 4.320 -0.028 0.000 0.207 160 K C 1.984 178.549 176.600 -0.059 0.000 1.049 160 K CA 1.688 57.962 56.287 -0.022 0.000 0.933 160 K CB -0.675 31.825 32.500 0.000 0.000 0.714 160 K HN 0.197 nan 8.250 nan 0.000 0.438 161 C N 0.530 119.814 119.300 -0.026 0.000 2.398 161 C HA -0.089 4.354 4.460 -0.028 0.000 0.276 161 C C 1.727 176.550 174.990 -0.279 0.000 1.222 161 C CA 0.682 59.621 59.018 -0.131 0.000 1.746 161 C CB -0.883 26.867 27.740 0.016 0.000 2.039 161 C HN 0.445 nan 8.230 nan 0.000 0.470 162 L N 0.682 121.725 121.223 -0.299 0.000 2.873 162 L HA 0.061 4.384 4.340 -0.028 0.000 0.252 162 L C 1.187 177.953 176.870 -0.174 0.000 1.266 162 L CA 0.376 55.049 54.840 -0.278 0.000 1.111 162 L CB -0.625 41.224 42.059 -0.349 0.000 1.440 162 L HN 0.341 nan 8.230 nan 0.000 0.427 163 S N -1.717 113.898 115.700 -0.143 0.000 2.546 163 S HA -0.006 4.447 4.470 -0.028 0.000 0.282 163 S C 1.222 175.773 174.600 -0.082 0.000 1.074 163 S CA 0.034 58.178 58.200 -0.093 0.000 1.254 163 S CB 0.760 63.918 63.200 -0.070 0.000 1.103 163 S HN 0.300 nan 8.310 nan 0.000 0.589 164 V N 0.466 120.319 119.914 -0.101 0.000 3.620 164 V HA 0.587 4.690 4.120 -0.028 0.000 0.286 164 V C 1.191 177.226 176.094 -0.098 0.000 1.288 164 V CA 0.595 62.844 62.300 -0.084 0.000 1.178 164 V CB -0.826 30.947 31.823 -0.083 0.000 0.986 164 V HN 0.603 nan 8.190 nan 0.000 0.431 165 G N 0.091 108.822 108.800 -0.115 0.000 2.137 165 G HA2 -0.271 3.672 3.960 -0.028 0.000 0.237 165 G HA3 -0.271 3.672 3.960 -0.028 0.000 0.237 165 G C -0.041 174.765 174.900 -0.157 0.000 1.002 165 G CA 0.333 45.369 45.100 -0.105 0.000 0.702 165 G HN 0.523 nan 8.290 nan 0.000 0.515 166 M N 0.999 120.429 119.600 -0.283 0.000 2.245 166 M HA 0.463 4.926 4.480 -0.028 0.000 0.344 166 M C 0.814 176.916 176.300 -0.329 0.000 1.170 166 M CA 1.228 56.266 55.300 -0.437 0.000 1.135 166 M CB 1.012 33.065 32.600 -0.912 0.000 1.574 166 M HN 0.935 nan 8.290 nan 0.000 0.452 167 S N 1.843 117.520 115.700 -0.039 0.000 2.622 167 S HA 0.329 4.782 4.470 -0.028 0.000 0.275 167 S C -0.108 174.741 174.600 0.415 0.000 1.112 167 S CA -1.164 57.182 58.200 0.244 0.000 0.837 167 S CB 1.149 64.427 63.200 0.130 0.000 1.082 167 S HN 0.896 nan 8.310 nan 0.000 0.456 168 R N 0.520 121.270 120.500 0.416 0.000 2.161 168 R HA 0.110 4.433 4.340 -0.028 0.000 0.213 168 R C 0.924 177.354 176.300 0.216 0.000 1.055 168 R CA 1.452 57.786 56.100 0.390 0.000 0.996 168 R CB -0.899 29.598 30.300 0.328 0.000 0.901 168 R HN 0.717 nan 8.270 nan 0.000 0.456 169 D N 0.867 121.369 120.400 0.170 0.000 2.378 169 D HA -0.009 4.614 4.640 -0.028 0.000 0.227 169 D C 1.075 177.442 176.300 0.112 0.000 1.012 169 D CA 0.667 54.740 54.000 0.123 0.000 0.905 169 D CB 0.552 41.409 40.800 0.095 0.000 0.895 169 D HN 0.384 nan 8.370 nan 0.000 0.532 170 A N -0.037 122.855 122.820 0.121 0.000 2.469 170 A HA 0.356 4.659 4.320 -0.028 0.000 0.245 170 A C 0.637 178.280 177.584 0.099 0.000 1.221 170 A CA -0.381 51.717 52.037 0.102 0.000 0.946 170 A CB 0.291 19.332 19.000 0.069 0.000 1.049 170 A HN 0.118 nan 8.150 nan 0.000 0.529 171 V N 0.809 120.766 119.914 0.072 0.000 3.032 171 V HA 0.126 4.229 4.120 -0.028 0.000 0.307 171 V C 0.734 176.842 176.094 0.023 0.000 1.097 171 V CA 0.437 62.708 62.300 -0.047 0.000 1.191 171 V CB 0.668 32.405 31.823 -0.142 0.000 0.964 171 V HN 0.555 nan 8.190 nan 0.000 0.494 172 R N 2.934 123.411 120.500 -0.038 0.000 2.713 172 R HA 0.369 4.692 4.340 -0.028 0.000 0.282 172 R C -1.524 174.747 176.300 -0.047 0.000 1.472 172 R CA -0.467 55.667 56.100 0.056 0.000 1.060 172 R CB 0.611 31.015 30.300 0.174 0.000 1.237 172 R HN 0.509 nan 8.270 nan 0.000 0.484 173 F N 2.050 122.016 119.950 0.028 0.000 2.380 173 F HA 0.614 5.125 4.527 -0.027 0.000 0.325 173 F C 1.419 177.212 175.800 -0.011 0.000 1.136 173 F CA 1.095 59.097 58.000 0.005 0.000 1.171 173 F CB 1.303 40.303 39.000 0.001 0.000 1.230 173 F HN 0.757 nan 8.300 nan 0.000 0.554 174 G N 1.391 110.304 108.800 0.188 0.000 2.755 174 G HA2 -0.209 3.734 3.960 -0.028 0.000 0.686 174 G HA3 -0.209 3.734 3.960 -0.028 0.000 0.686 174 G C -0.492 174.418 174.900 0.017 0.000 1.427 174 G CA -0.684 44.467 45.100 0.084 0.000 0.873 174 G HN 0.894 nan 8.290 nan 0.000 0.580 175 R N 0.000 120.500 120.500 -0.000 0.000 0.000 175 R HA 0.000 4.323 4.340 -0.028 0.000 0.000 175 R CA 0.000 56.082 56.100 -0.030 0.000 0.000 175 R CB 0.000 30.288 30.300 -0.019 0.000 0.000 175 R HN 0.000 nan 8.270 nan 0.000 0.000