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 2aoa_1_A DATA FIRST_RESID 58 DATA SEQUENCE HPWFFGKIPR AKAEEMLSKQ RHDGAFLIRE SESAPGDFSL SVKFGNDVQH DATA SEQUENCE FKVLRDGAGK YFLWVVKFNS LNELVDYHRS TSVSRNQQIF LRD 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 58 H HA 0.000 nan 4.556 nan 0.000 0.296 58 H C 0.000 174.850 175.328 -0.796 0.000 0.993 58 H CA 0.000 55.495 56.048 -0.921 0.000 1.023 58 H CB 0.000 29.306 29.762 -0.761 0.000 1.292 59 P HA -0.199 nan 4.420 nan 0.000 0.219 59 P C 1.692 178.926 177.300 -0.110 0.000 1.151 59 P CA 3.026 65.975 63.100 -0.252 0.000 0.850 59 P CB -0.210 31.421 31.700 -0.114 0.000 0.784 60 W N -2.933 118.447 121.300 0.133 0.000 2.937 60 W HA 0.152 4.812 4.660 -0.000 0.000 0.245 60 W C 0.260 176.964 176.519 0.309 0.000 1.306 60 W CA -0.523 56.854 57.345 0.054 0.000 1.470 60 W CB -1.384 27.975 29.460 -0.168 0.000 1.132 60 W HN -0.065 nan 8.180 nan 0.000 0.675 61 F N 1.407 121.369 119.950 0.020 0.000 2.424 61 F HA 0.306 4.833 4.527 -0.000 0.000 0.356 61 F C -0.244 175.672 175.800 0.193 0.000 1.110 61 F CA -0.943 57.163 58.000 0.177 0.000 1.161 61 F CB 0.428 39.280 39.000 -0.247 0.000 1.115 61 F HN -0.255 nan 8.300 nan 0.000 0.507 62 F N 4.492 124.007 119.950 -0.725 0.000 2.764 62 F HA 0.272 4.799 4.527 -0.000 0.000 0.310 62 F C 1.429 176.939 175.800 -0.483 0.000 1.124 62 F CA 0.180 57.925 58.000 -0.424 0.000 1.252 62 F CB 0.217 39.096 39.000 -0.202 0.000 1.010 62 F HN 0.808 nan 8.300 nan 0.000 0.518 63 G N 1.746 110.033 108.800 -0.854 0.000 2.700 63 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.350 63 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.350 63 G C 1.109 175.968 174.900 -0.067 0.000 1.250 63 G CA 0.929 45.829 45.100 -0.333 0.000 0.978 63 G HN 0.422 nan 8.290 nan 0.000 0.551 64 K N 0.465 120.861 120.400 -0.006 0.000 2.551 64 K HA 0.305 4.625 4.320 -0.000 0.000 0.204 64 K C 0.694 177.310 176.600 0.027 0.000 1.033 64 K CA -0.466 55.835 56.287 0.024 0.000 1.187 64 K CB 0.286 32.803 32.500 0.028 0.000 0.900 64 K HN 0.344 nan 8.250 nan 0.000 0.499 65 I N 3.424 124.017 120.570 0.038 0.000 2.742 65 I HA -0.008 4.162 4.170 -0.000 0.000 0.287 65 I C -2.356 173.790 176.117 0.048 0.000 1.186 65 I CA -3.029 58.309 61.300 0.063 0.000 1.417 65 I CB 0.029 38.108 38.000 0.131 0.000 1.377 65 I HN 0.037 nan 8.210 nan 0.000 0.556 66 P HA 0.068 nan 4.420 nan 0.000 0.268 66 P C 0.599 177.911 177.300 0.021 0.000 1.208 66 P CA -0.180 62.932 63.100 0.019 0.000 0.777 66 P CB 0.350 32.057 31.700 0.012 0.000 0.875 67 R N 2.499 122.994 120.500 -0.009 0.000 2.140 67 R HA -0.275 4.065 4.340 -0.000 0.000 0.250 67 R C 1.732 178.042 176.300 0.015 0.000 1.150 67 R CA 2.339 58.413 56.100 -0.043 0.000 0.966 67 R CB -0.925 29.273 30.300 -0.169 0.000 0.869 67 R HN 0.558 nan 8.270 nan 0.000 0.445 68 A N 0.374 123.200 122.820 0.009 0.000 1.898 68 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 68 A C 2.371 179.978 177.584 0.039 0.000 1.181 68 A CA 2.134 54.187 52.037 0.027 0.000 0.620 68 A CB -0.672 18.335 19.000 0.012 0.000 0.819 68 A HN 0.536 nan 8.150 nan 0.000 0.442 69 K N -0.564 119.857 120.400 0.035 0.000 2.228 69 K HA 0.415 4.734 4.320 -0.000 0.000 0.202 69 K C 2.278 178.903 176.600 0.041 0.000 1.051 69 K CA 1.473 57.783 56.287 0.038 0.000 0.960 69 K CB -1.177 31.347 32.500 0.039 0.000 0.743 69 K HN 0.786 nan 8.250 nan 0.000 0.458 70 A N 1.557 124.407 122.820 0.051 0.000 1.902 70 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 70 A C 2.228 179.844 177.584 0.053 0.000 1.181 70 A CA 1.842 53.904 52.037 0.041 0.000 0.623 70 A CB -0.293 18.755 19.000 0.081 0.000 0.818 70 A HN 0.692 nan 8.150 nan 0.000 0.443 71 E N -0.807 119.451 120.200 0.097 0.000 2.072 71 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 71 E C 2.373 178.996 176.600 0.038 0.000 0.985 71 E CA 1.143 57.592 56.400 0.082 0.000 0.801 71 E CB -0.311 29.459 29.700 0.116 0.000 0.750 71 E HN 0.741 nan 8.360 nan 0.000 0.452 72 E N 0.691 120.913 120.200 0.036 0.000 2.113 72 E HA -0.378 3.972 4.350 -0.000 0.000 0.210 72 E C 2.075 178.683 176.600 0.013 0.000 1.040 72 E CA 2.819 59.233 56.400 0.023 0.000 0.847 72 E CB -1.387 28.327 29.700 0.025 0.000 0.755 72 E HN 0.378 nan 8.360 nan 0.000 0.459 73 M N 0.006 119.610 119.600 0.007 0.000 2.123 73 M HA 0.369 4.848 4.480 -0.000 0.000 0.263 73 M C 2.813 179.097 176.300 -0.027 0.000 1.069 73 M CA 1.971 57.266 55.300 -0.009 0.000 1.133 73 M CB -0.949 nan 32.600 nan 0.000 1.356 73 M HN 0.401 nan 8.290 nan 0.000 0.415 74 L N -0.565 120.637 121.223 -0.036 0.000 2.109 74 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 74 L C 2.897 179.761 176.870 -0.011 0.000 1.086 74 L CA 1.248 56.068 54.840 -0.034 0.000 0.760 74 L CB -0.825 41.215 42.059 -0.032 0.000 0.910 74 L HN 0.544 nan 8.230 nan 0.000 0.437 75 S N 0.167 115.865 115.700 -0.003 0.000 2.402 75 S HA -0.220 4.249 4.470 -0.000 0.000 0.233 75 S C 1.840 176.439 174.600 -0.002 0.000 1.030 75 S CA 1.854 60.054 58.200 -0.000 0.000 1.003 75 S CB -0.232 62.972 63.200 0.006 0.000 0.813 75 S HN 0.480 nan 8.310 nan 0.000 0.477 76 K N 1.090 121.489 120.400 -0.001 0.000 2.745 76 K HA 0.294 4.614 4.320 -0.000 0.000 0.223 76 K C 0.223 176.823 176.600 -0.001 0.000 1.057 76 K CA -0.052 56.235 56.287 -0.000 0.000 1.217 76 K CB -0.110 32.392 32.500 0.004 0.000 0.993 76 K HN 0.306 nan 8.250 nan 0.000 0.478 77 Q N -0.602 119.196 119.800 -0.003 0.000 2.377 77 Q HA 0.495 4.835 4.340 -0.000 0.000 0.271 77 Q C 1.449 177.450 176.000 0.002 0.000 1.077 77 Q CA 0.108 55.911 55.803 -0.000 0.000 0.820 77 Q CB 1.896 30.633 28.738 -0.002 0.000 1.347 77 Q HN 0.420 nan 8.270 nan 0.000 0.444 78 R N 0.871 121.375 120.500 0.006 0.000 2.126 78 R HA -0.087 4.253 4.340 -0.000 0.000 0.224 78 R C 1.170 177.473 176.300 0.005 0.000 1.128 78 R CA 2.398 58.501 56.100 0.005 0.000 0.895 78 R CB -2.081 28.224 30.300 0.009 0.000 0.817 78 R HN 0.842 nan 8.270 nan 0.000 0.435 79 H N 0.471 119.553 119.070 0.020 0.000 2.496 79 H HA 0.555 5.111 4.556 -0.000 0.000 0.342 79 H C -0.729 174.627 175.328 0.047 0.000 1.170 79 H CA -0.497 55.566 56.048 0.026 0.000 1.274 79 H CB 0.455 30.240 29.762 0.038 0.000 1.538 79 H HN 0.644 nan 8.280 nan 0.000 0.542 80 D N 0.327 120.756 120.400 0.049 0.000 2.455 80 D HA 0.357 4.996 4.640 -0.000 0.000 0.241 80 D C 1.477 177.874 176.300 0.163 0.000 1.138 80 D CA 2.014 56.083 54.000 0.115 0.000 0.877 80 D CB 0.721 41.595 40.800 0.123 0.000 1.187 80 D HN 1.121 nan 8.370 nan 0.000 0.451 81 G N 1.075 109.996 108.800 0.202 0.000 2.175 81 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.244 81 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.244 81 G C 0.517 175.547 174.900 0.217 0.000 0.982 81 G CA 0.137 45.340 45.100 0.172 0.000 0.641 81 G HN 0.873 nan 8.290 nan 0.000 0.527 82 A N 0.187 123.112 122.820 0.176 0.000 2.546 82 A HA 0.603 4.923 4.320 -0.000 0.000 0.243 82 A C 0.066 177.761 177.584 0.186 0.000 1.063 82 A CA 1.182 53.306 52.037 0.145 0.000 0.757 82 A CB -0.302 18.730 19.000 0.052 0.000 0.991 82 A HN 1.888 nan 8.150 nan 0.000 0.503 83 F N 1.029 120.974 119.950 -0.008 0.000 2.685 83 F HA 0.787 5.314 4.527 -0.000 0.000 0.315 83 F C -1.194 174.580 175.800 -0.042 0.000 1.126 83 F CA -1.442 56.542 58.000 -0.025 0.000 0.950 83 F CB 1.178 40.162 39.000 -0.027 0.000 1.360 83 F HN 0.670 nan 8.300 nan 0.000 0.469 84 L N 0.347 121.486 121.223 -0.140 0.000 2.491 84 L HA 0.783 5.123 4.340 -0.000 0.000 0.254 84 L C -1.744 175.279 176.870 0.255 0.000 1.048 84 L CA -1.107 53.619 54.840 -0.191 0.000 0.855 84 L CB 1.982 43.712 42.059 -0.548 0.000 1.466 84 L HN 0.756 nan 8.230 nan 0.000 0.409 85 I N 0.835 121.647 120.570 0.403 0.000 2.493 85 I HA 0.727 4.897 4.170 -0.000 0.000 0.298 85 I C -0.418 175.900 176.117 0.335 0.000 0.998 85 I CA -0.616 60.954 61.300 0.450 0.000 1.137 85 I CB 1.806 40.148 38.000 0.571 0.000 1.310 85 I HN 0.821 nan 8.210 nan 0.000 0.445 86 R N 3.192 123.890 120.500 0.329 0.000 2.799 86 R HA 0.567 4.907 4.340 -0.000 0.000 0.270 86 R C -1.177 175.340 176.300 0.361 0.000 1.010 86 R CA -1.055 55.169 56.100 0.207 0.000 0.916 86 R CB 1.253 31.630 30.300 0.128 0.000 1.228 86 R HN 0.392 nan 8.270 nan 0.000 0.469 87 E N 1.025 121.388 120.200 0.272 0.000 2.418 87 E HA 0.011 4.361 4.350 -0.000 0.000 0.261 87 E C -0.244 176.410 176.600 0.089 0.000 1.070 87 E CA 0.033 56.531 56.400 0.163 0.000 0.931 87 E CB 0.858 30.605 29.700 0.078 0.000 0.954 87 E HN 0.471 nan 8.360 nan 0.000 0.439 88 S N 1.069 116.785 115.700 0.026 0.000 2.572 88 S HA -0.063 4.407 4.470 -0.000 0.000 0.279 88 S C 1.138 175.739 174.600 0.002 0.000 1.341 88 S CA -0.111 58.103 58.200 0.023 0.000 1.043 88 S CB 0.820 64.019 63.200 -0.003 0.000 0.887 88 S HN 0.668 nan 8.310 nan 0.000 0.516 89 E N 2.307 122.504 120.200 -0.006 0.000 2.158 89 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 89 E C 1.352 177.941 176.600 -0.018 0.000 0.982 89 E CA 1.341 57.731 56.400 -0.016 0.000 0.823 89 E CB -0.272 29.406 29.700 -0.036 0.000 0.766 89 E HN 0.692 nan 8.360 nan 0.000 0.468 90 S N -0.025 115.663 115.700 -0.019 0.000 2.506 90 S HA 0.438 4.908 4.470 -0.000 0.000 0.219 90 S C 0.747 175.335 174.600 -0.021 0.000 1.031 90 S CA -0.122 58.067 58.200 -0.019 0.000 0.911 90 S CB 0.824 64.013 63.200 -0.018 0.000 0.812 90 S HN 0.376 nan 8.310 nan 0.000 0.497 91 A N 2.892 125.696 122.820 -0.026 0.000 2.310 91 A HA 0.736 5.056 4.320 -0.000 0.000 0.304 91 A C -3.141 174.409 177.584 -0.058 0.000 1.231 91 A CA -1.961 50.056 52.037 -0.035 0.000 0.799 91 A CB 0.618 19.601 19.000 -0.028 0.000 1.162 91 A HN 0.152 nan 8.150 nan 0.000 0.486 92 P HA 0.290 nan 4.420 nan 0.000 0.266 92 P C 1.080 178.326 177.300 -0.089 0.000 1.215 92 P CA 1.743 64.808 63.100 -0.058 0.000 0.763 92 P CB 0.789 32.468 31.700 -0.035 0.000 0.806 93 G N 1.929 110.641 108.800 -0.146 0.000 2.176 93 G HA2 -0.172 3.787 3.960 -0.000 0.000 0.253 93 G HA3 -0.172 3.787 3.960 -0.000 0.000 0.253 93 G C -0.057 174.623 174.900 -0.366 0.000 0.979 93 G CA -0.258 44.721 45.100 -0.203 0.000 0.641 93 G HN 0.498 nan 8.290 nan 0.000 0.530 94 D N -0.611 119.579 120.400 -0.350 0.000 2.326 94 D HA 0.766 5.406 4.640 -0.000 0.000 0.248 94 D C -0.185 175.853 176.300 -0.436 0.000 1.001 94 D CA -0.066 53.759 54.000 -0.292 0.000 0.961 94 D CB 1.151 41.900 40.800 -0.085 0.000 1.183 94 D HN 0.016 nan 8.370 nan 0.000 0.502 95 F N -0.314 119.729 119.950 0.155 0.000 2.577 95 F HA 0.449 4.976 4.527 -0.000 0.000 0.318 95 F C 0.306 176.204 175.800 0.163 0.000 1.065 95 F CA -0.651 57.467 58.000 0.198 0.000 0.929 95 F CB 1.918 41.065 39.000 0.245 0.000 1.237 95 F HN -0.045 nan 8.300 nan 0.000 0.468 96 S N 1.973 117.892 115.700 0.365 0.000 2.521 96 S HA 0.676 5.146 4.470 -0.000 0.000 0.295 96 S C -1.538 173.247 174.600 0.309 0.000 1.098 96 S CA -0.567 57.802 58.200 0.282 0.000 0.999 96 S CB 1.976 65.302 63.200 0.210 0.000 1.034 96 S HN 0.540 nan 8.310 nan 0.000 0.483 97 L N 2.581 123.984 121.223 0.301 0.000 2.307 97 L HA 0.728 5.068 4.340 -0.000 0.000 0.284 97 L C -0.688 176.376 176.870 0.324 0.000 1.023 97 L CA 0.208 55.217 54.840 0.282 0.000 0.810 97 L CB 1.611 43.770 42.059 0.167 0.000 1.231 97 L HN 0.563 nan 8.230 nan 0.000 0.423 98 S N 4.077 119.937 115.700 0.266 0.000 2.478 98 S HA 0.717 5.187 4.470 -0.000 0.000 0.312 98 S C -1.117 173.558 174.600 0.125 0.000 1.094 98 S CA -0.546 57.742 58.200 0.148 0.000 1.081 98 S CB 1.691 65.005 63.200 0.191 0.000 1.007 98 S HN 0.591 nan 8.310 nan 0.000 0.475 99 V N 4.452 124.409 119.914 0.073 0.000 2.577 99 V HA 0.517 4.636 4.120 -0.000 0.000 0.303 99 V C -0.617 175.538 176.094 0.102 0.000 1.042 99 V CA -0.971 61.412 62.300 0.138 0.000 0.872 99 V CB 1.722 33.651 31.823 0.177 0.000 0.998 99 V HN 0.857 nan 8.190 nan 0.000 0.423 100 K N 5.933 126.400 120.400 0.112 0.000 2.349 100 K HA 0.344 4.664 4.320 -0.000 0.000 0.288 100 K C -1.523 175.197 176.600 0.200 0.000 1.058 100 K CA -0.148 56.199 56.287 0.100 0.000 0.953 100 K CB 0.481 33.017 32.500 0.061 0.000 0.997 100 K HN 0.581 nan 8.250 nan 0.000 0.477 101 F N 5.692 125.647 119.950 0.009 0.000 2.745 101 F HA 0.339 4.866 4.527 -0.000 0.000 0.343 101 F C 0.548 176.352 175.800 0.006 0.000 1.196 101 F CA 0.346 58.355 58.000 0.016 0.000 1.021 101 F CB 0.967 39.983 39.000 0.027 0.000 1.297 101 F HN 0.869 nan 8.300 nan 0.000 0.486 102 G N 3.941 112.430 108.800 -0.518 0.000 2.704 102 G HA2 -0.519 3.440 3.960 -0.000 0.000 0.344 102 G HA3 -0.519 3.440 3.960 -0.000 0.000 0.344 102 G C 0.992 175.790 174.900 -0.171 0.000 1.200 102 G CA 1.190 46.058 45.100 -0.387 0.000 0.962 102 G HN 1.337 nan 8.290 nan 0.000 0.552 103 N N 1.163 119.789 118.700 -0.123 0.000 2.415 103 N HA 0.392 5.132 4.740 -0.000 0.000 0.176 103 N C 0.950 176.453 175.510 -0.012 0.000 1.042 103 N CA 2.004 55.024 53.050 -0.051 0.000 0.902 103 N CB -0.317 38.147 38.487 -0.039 0.000 0.986 103 N HN 0.978 nan 8.380 nan 0.000 0.447 104 D N -2.114 118.294 120.400 0.013 0.000 2.592 104 D HA 0.621 5.261 4.640 -0.000 0.000 0.259 104 D C -1.101 175.213 176.300 0.023 0.000 1.144 104 D CA -0.771 53.244 54.000 0.025 0.000 1.080 104 D CB 1.584 42.403 40.800 0.031 0.000 1.225 104 D HN -0.035 nan 8.370 nan 0.000 0.619 105 V N 0.267 120.167 119.914 -0.024 0.000 2.444 105 V HA 0.243 4.363 4.120 -0.000 0.000 0.294 105 V C -0.983 174.953 176.094 -0.264 0.000 1.022 105 V CA -0.562 61.666 62.300 -0.120 0.000 0.850 105 V CB 1.401 33.135 31.823 -0.149 0.000 0.992 105 V HN 0.405 nan 8.190 nan 0.000 0.426 106 Q N 4.836 124.508 119.800 -0.214 0.000 2.235 106 Q HA 0.480 4.820 4.340 -0.000 0.000 0.250 106 Q C -1.068 174.690 176.000 -0.404 0.000 0.909 106 Q CA -0.527 55.119 55.803 -0.261 0.000 0.910 106 Q CB 1.409 30.086 28.738 -0.102 0.000 1.223 106 Q HN 0.675 nan 8.270 nan 0.000 0.432 107 H N 2.355 121.362 119.070 -0.105 0.000 2.505 107 H HA 0.349 4.905 4.556 -0.000 0.000 0.338 107 H C -0.978 174.248 175.328 -0.171 0.000 1.057 107 H CA -0.326 55.703 56.048 -0.032 0.000 1.202 107 H CB 0.635 30.393 29.762 -0.007 0.000 1.466 107 H HN 0.457 nan 8.280 nan 0.000 0.499 108 F N 1.479 121.511 119.950 0.138 0.000 2.469 108 F HA 0.294 4.820 4.527 -0.000 0.000 0.332 108 F C 0.845 176.706 175.800 0.102 0.000 1.103 108 F CA -0.925 57.131 58.000 0.094 0.000 0.979 108 F CB 1.689 40.731 39.000 0.069 0.000 1.137 108 F HN 0.170 nan 8.300 nan 0.000 0.463 109 K N 2.119 122.656 120.400 0.229 0.000 2.339 109 K HA 0.292 4.612 4.320 -0.000 0.000 0.286 109 K C -0.743 175.942 176.600 0.141 0.000 1.050 109 K CA -0.381 56.000 56.287 0.156 0.000 0.956 109 K CB 1.174 33.724 32.500 0.083 0.000 0.990 109 K HN 0.347 nan 8.250 nan 0.000 0.475 110 V N 6.452 126.460 119.914 0.156 0.000 2.397 110 V HA 0.048 4.168 4.120 -0.000 0.000 0.262 110 V C 0.451 176.543 176.094 -0.004 0.000 1.047 110 V CA -0.226 62.146 62.300 0.120 0.000 1.003 110 V CB -0.263 31.708 31.823 0.248 0.000 1.037 110 V HN 0.579 nan 8.190 nan 0.000 0.480 111 L N 6.250 127.317 121.223 -0.260 0.000 2.452 111 L HA 0.463 4.803 4.340 -0.000 0.000 0.267 111 L C 0.501 177.010 176.870 -0.602 0.000 1.188 111 L CA -0.208 54.308 54.840 -0.540 0.000 0.821 111 L CB 0.277 41.731 42.059 -1.009 0.000 1.102 111 L HN 0.474 nan 8.230 nan 0.000 0.470 112 R N 0.942 121.230 120.500 -0.352 0.000 2.803 112 R HA 0.405 4.745 4.340 -0.000 0.000 0.276 112 R C -0.937 175.424 176.300 0.103 0.000 0.978 112 R CA -0.975 55.030 56.100 -0.159 0.000 0.939 112 R CB 1.664 31.891 30.300 -0.122 0.000 1.179 112 R HN 0.691 nan 8.270 nan 0.000 0.472 113 D N -0.999 119.545 120.400 0.240 0.000 2.588 113 D HA 0.258 4.897 4.640 -0.000 0.000 0.268 113 D C 1.124 177.463 176.300 0.065 0.000 1.176 113 D CA -0.556 53.567 54.000 0.205 0.000 1.080 113 D CB -0.084 40.834 40.800 0.197 0.000 1.186 113 D HN 0.402 nan 8.370 nan 0.000 0.619 114 G N -1.117 107.709 108.800 0.044 0.000 2.470 114 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.220 114 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.220 114 G C 1.155 176.057 174.900 0.004 0.000 1.121 114 G CA 0.809 45.919 45.100 0.016 0.000 0.766 114 G HN 0.643 nan 8.290 nan 0.000 0.553 115 A N -0.506 122.316 122.820 0.003 0.000 2.307 115 A HA 0.507 4.827 4.320 -0.000 0.000 0.218 115 A C 1.883 179.459 177.584 -0.014 0.000 1.228 115 A CA 1.108 53.143 52.037 -0.004 0.000 0.857 115 A CB -0.332 18.665 19.000 -0.005 0.000 0.897 115 A HN 1.496 nan 8.150 nan 0.000 0.495 116 G N -0.407 108.373 108.800 -0.032 0.000 2.141 116 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 116 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 116 G C 0.233 175.023 174.900 -0.183 0.000 0.982 116 G CA 0.491 45.529 45.100 -0.103 0.000 0.662 116 G HN 0.568 nan 8.290 nan 0.000 0.527 117 K N -0.755 119.603 120.400 -0.070 0.000 2.107 117 K HA 0.576 4.896 4.320 -0.000 0.000 0.251 117 K C -0.313 176.268 176.600 -0.033 0.000 1.012 117 K CA -0.365 55.919 56.287 -0.005 0.000 0.920 117 K CB 0.566 33.122 32.500 0.093 0.000 1.033 117 K HN 0.216 nan 8.250 nan 0.000 0.478 118 Y N 0.789 121.186 120.300 0.160 0.000 2.446 118 Y HA 0.469 5.019 4.550 -0.000 0.000 0.338 118 Y C -0.200 175.827 175.900 0.212 0.000 1.055 118 Y CA -0.751 57.415 58.100 0.109 0.000 1.101 118 Y CB 1.095 39.567 38.460 0.019 0.000 1.221 118 Y HN 0.482 nan 8.280 nan 0.000 0.460 119 F N -1.370 118.640 119.950 0.101 0.000 2.741 119 F HA 0.513 5.040 4.527 -0.000 0.000 0.311 119 F C -1.157 174.657 175.800 0.025 0.000 1.149 119 F CA -1.232 56.766 58.000 -0.002 0.000 0.930 119 F CB 0.869 39.830 39.000 -0.064 0.000 1.312 119 F HN 0.273 nan 8.300 nan 0.000 0.450 120 L N 0.463 121.719 121.223 0.056 0.000 2.316 120 L HA 0.223 4.563 4.340 -0.000 0.000 0.207 120 L C -0.343 176.779 176.870 0.420 0.000 1.070 120 L CA 0.310 55.233 54.840 0.138 0.000 0.820 120 L CB 0.188 42.332 42.059 0.142 0.000 0.992 120 L HN 0.727 nan 8.230 nan 0.000 0.466 121 W N -2.065 119.401 121.300 0.276 0.000 3.137 121 W HA 0.509 5.169 4.660 0.000 0.000 0.324 121 W C -1.490 175.160 176.519 0.218 0.000 1.253 121 W CA -1.084 56.425 57.345 0.273 0.000 1.183 121 W CB 0.772 30.305 29.460 0.122 0.000 1.424 121 W HN -0.512 nan 8.180 nan 0.000 0.566 122 V N 3.040 123.162 119.914 0.347 0.000 2.427 122 V HA 0.089 4.209 4.120 -0.000 0.000 0.268 122 V C 0.364 176.404 176.094 -0.090 0.000 1.046 122 V CA -0.527 61.742 62.300 -0.051 0.000 0.970 122 V CB 0.785 32.577 31.823 -0.052 0.000 1.001 122 V HN 0.386 nan 8.190 nan 0.000 0.476 123 V N 7.775 127.467 119.914 -0.369 0.000 2.356 123 V HA 0.483 4.603 4.120 -0.000 0.000 0.258 123 V C -0.019 175.724 176.094 -0.585 0.000 1.065 123 V CA 0.143 62.144 62.300 -0.498 0.000 0.935 123 V CB -0.135 31.275 31.823 -0.689 0.000 1.061 123 V HN 0.957 nan 8.190 nan 0.000 0.484 124 K N 5.860 125.808 120.400 -0.753 0.000 2.536 124 K HA 0.624 4.943 4.320 -0.000 0.000 0.269 124 K C -1.725 174.322 176.600 -0.921 0.000 0.965 124 K CA -0.503 55.340 56.287 -0.739 0.000 0.860 124 K CB 2.542 34.857 32.500 -0.308 0.000 1.423 124 K HN 0.498 nan 8.250 nan 0.000 0.438 125 F N 0.238 120.182 119.950 -0.010 0.000 2.576 125 F HA 0.351 4.877 4.527 -0.000 0.000 0.313 125 F C 1.218 177.021 175.800 0.006 0.000 1.078 125 F CA -1.009 56.991 58.000 -0.000 0.000 0.921 125 F CB 1.414 40.417 39.000 0.005 0.000 1.232 125 F HN 0.428 nan 8.300 nan 0.000 0.459 126 N N 0.242 119.045 118.700 0.172 0.000 2.457 126 N HA 0.006 4.746 4.740 -0.000 0.000 0.180 126 N C -0.378 175.191 175.510 0.099 0.000 1.050 126 N CA 0.598 53.709 53.050 0.102 0.000 0.906 126 N CB 0.275 38.803 38.487 0.070 0.000 0.968 126 N HN 0.443 nan 8.380 nan 0.000 0.445 127 S N -0.592 115.184 115.700 0.127 0.000 2.638 127 S HA 0.317 4.787 4.470 -0.000 0.000 0.274 127 S C 0.806 175.450 174.600 0.073 0.000 1.157 127 S CA -0.694 57.554 58.200 0.080 0.000 0.826 127 S CB 1.781 65.012 63.200 0.051 0.000 1.139 127 S HN -0.211 nan 8.310 nan 0.000 0.474 128 L N 2.480 123.728 121.223 0.043 0.000 1.989 128 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 128 L C 2.935 179.793 176.870 -0.020 0.000 1.071 128 L CA 2.655 57.505 54.840 0.017 0.000 0.749 128 L CB -2.419 39.649 42.059 0.016 0.000 0.890 128 L HN 0.993 nan 8.230 nan 0.000 0.431 129 N N 0.126 118.820 118.700 -0.011 0.000 2.058 129 N HA -0.326 4.414 4.740 -0.000 0.000 0.200 129 N C 1.793 177.273 175.510 -0.049 0.000 1.033 129 N CA 2.374 55.412 53.050 -0.020 0.000 0.880 129 N CB -1.049 37.438 38.487 -0.000 0.000 1.069 129 N HN 0.674 nan 8.380 nan 0.000 0.461 130 E N -0.117 120.063 120.200 -0.033 0.000 2.118 130 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 130 E C 2.222 178.596 176.600 -0.377 0.000 0.992 130 E CA 1.094 57.447 56.400 -0.077 0.000 0.804 130 E CB -0.148 29.598 29.700 0.077 0.000 0.741 130 E HN 0.691 nan 8.360 nan 0.000 0.458 131 L N 0.811 121.757 121.223 -0.462 0.000 2.027 131 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 131 L C 2.298 178.980 176.870 -0.314 0.000 1.074 131 L CA 0.948 55.312 54.840 -0.794 0.000 0.745 131 L CB -0.081 41.821 42.059 -0.263 0.000 0.898 131 L HN -0.002 nan 8.230 nan 0.000 0.433 132 V N 0.292 120.123 119.914 -0.139 0.000 2.392 132 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 132 V C 2.123 178.191 176.094 -0.043 0.000 1.059 132 V CA 2.227 64.502 62.300 -0.042 0.000 1.051 132 V CB -0.724 31.083 31.823 -0.026 0.000 0.658 132 V HN 0.620 nan 8.190 nan 0.000 0.455 133 D N -1.553 118.804 120.400 -0.071 0.000 2.213 133 D HA -0.171 4.469 4.640 -0.000 0.000 0.205 133 D C 1.969 178.241 176.300 -0.047 0.000 0.961 133 D CA 0.631 54.606 54.000 -0.042 0.000 0.853 133 D CB -0.158 40.627 40.800 -0.026 0.000 0.967 133 D HN 0.490 nan 8.370 nan 0.000 0.496 134 Y N 0.240 120.407 120.300 -0.222 0.000 2.145 134 Y HA -0.156 4.394 4.550 -0.000 0.000 0.286 134 Y C 1.724 177.464 175.900 -0.266 0.000 1.145 134 Y CA 1.785 59.742 58.100 -0.238 0.000 1.148 134 Y CB -0.136 38.134 38.460 -0.316 0.000 0.981 134 Y HN 0.167 nan 8.280 nan 0.000 0.507 135 H N -0.036 119.005 119.070 -0.048 0.000 2.524 135 H HA 0.203 4.759 4.556 -0.000 0.000 0.280 135 H C 1.650 176.925 175.328 -0.088 0.000 1.018 135 H CA 0.229 56.233 56.048 -0.073 0.000 1.165 135 H CB 0.183 29.956 29.762 0.018 0.000 1.411 135 H HN 0.421 nan 8.280 nan 0.000 0.569 136 R N -0.132 120.340 120.500 -0.047 0.000 2.235 136 R HA -0.008 4.331 4.340 -0.000 0.000 0.213 136 R C 1.132 177.392 176.300 -0.067 0.000 1.059 136 R CA 1.111 57.187 56.100 -0.040 0.000 0.997 136 R CB 0.498 30.776 30.300 -0.037 0.000 0.884 136 R HN 0.107 nan 8.270 nan 0.000 0.462 137 S N -1.615 114.004 115.700 -0.134 0.000 2.649 137 S HA 0.118 4.588 4.470 -0.000 0.000 0.246 137 S C 0.199 174.690 174.600 -0.181 0.000 1.057 137 S CA -0.386 57.731 58.200 -0.138 0.000 1.051 137 S CB 1.397 64.505 63.200 -0.153 0.000 1.018 137 S HN -0.002 nan 8.310 nan 0.000 0.569 138 T N 2.247 116.632 114.554 -0.281 0.000 2.823 138 T HA 0.487 4.837 4.350 -0.000 0.000 0.279 138 T C -0.154 174.575 174.700 0.049 0.000 0.998 138 T CA -0.375 61.588 62.100 -0.228 0.000 0.994 138 T CB 1.776 70.276 68.868 -0.614 0.000 0.960 138 T HN 0.097 nan 8.240 nan 0.000 0.448 139 S N 1.363 117.113 115.700 0.084 0.000 2.552 139 S HA 0.044 4.514 4.470 -0.000 0.000 0.289 139 S C 1.668 176.393 174.600 0.209 0.000 1.304 139 S CA -0.526 57.746 58.200 0.119 0.000 1.063 139 S CB 0.102 63.335 63.200 0.055 0.000 0.848 139 S HN 0.612 nan 8.310 nan 0.000 0.499 140 V N 2.844 122.779 119.914 0.034 0.000 2.951 140 V HA 0.177 4.297 4.120 -0.000 0.000 0.255 140 V C 1.054 177.066 176.094 -0.136 0.000 1.088 140 V CA 0.831 62.981 62.300 -0.250 0.000 1.109 140 V CB -0.751 30.931 31.823 -0.235 0.000 0.724 140 V HN 0.680 nan 8.190 nan 0.000 0.471 141 S N 0.952 116.624 115.700 -0.045 0.000 2.578 141 S HA 0.448 4.918 4.470 -0.000 0.000 0.283 141 S C 1.060 175.655 174.600 -0.008 0.000 1.195 141 S CA -0.317 57.865 58.200 -0.030 0.000 1.050 141 S CB 1.699 64.885 63.200 -0.022 0.000 1.012 141 S HN 0.668 nan 8.310 nan 0.000 0.511 142 R N 2.822 123.315 120.500 -0.010 0.000 2.275 142 R HA 0.195 4.535 4.340 -0.000 0.000 0.199 142 R C 0.888 177.186 176.300 -0.004 0.000 0.989 142 R CA 1.407 57.505 56.100 -0.003 0.000 1.016 142 R CB -0.523 29.773 30.300 -0.007 0.000 0.918 142 R HN 0.803 nan 8.270 nan 0.000 0.473 143 N N -0.612 118.084 118.700 -0.005 0.000 2.118 143 N HA 0.070 4.809 4.740 -0.000 0.000 0.226 143 N C -0.782 174.726 175.510 -0.004 0.000 1.305 143 N CA -0.487 52.561 53.050 -0.005 0.000 0.890 143 N CB 0.647 39.130 38.487 -0.006 0.000 1.118 143 N HN 0.107 nan 8.380 nan 0.000 0.511 144 Q N 0.653 120.450 119.800 -0.004 0.000 2.416 144 Q HA 0.289 4.628 4.340 -0.000 0.000 0.281 144 Q C -1.326 174.672 176.000 -0.002 0.000 1.067 144 Q CA -0.756 55.044 55.803 -0.004 0.000 0.809 144 Q CB 2.029 30.763 28.738 -0.007 0.000 1.418 144 Q HN 0.053 nan 8.270 nan 0.000 0.411 145 Q N 1.840 121.639 119.800 -0.001 0.000 2.322 145 Q HA 0.539 4.879 4.340 -0.000 0.000 0.256 145 Q C -0.606 175.394 176.000 0.000 0.000 0.960 145 Q CA 0.211 56.014 55.803 0.001 0.000 0.934 145 Q CB 0.819 29.556 28.738 -0.001 0.000 1.200 145 Q HN 0.521 nan 8.270 nan 0.000 0.435 146 I N 0.957 121.530 120.570 0.004 0.000 2.571 146 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 146 I C 0.501 176.624 176.117 0.011 0.000 1.115 146 I CA -0.445 60.855 61.300 0.001 0.000 1.045 146 I CB 1.433 39.427 38.000 -0.010 0.000 1.238 146 I HN 0.509 nan 8.210 nan 0.000 0.424 147 F N 5.902 125.857 119.950 0.008 0.000 2.389 147 F HA 0.838 5.365 4.527 -0.000 0.000 0.275 147 F C 0.671 176.476 175.800 0.009 0.000 1.009 147 F CA 0.885 58.892 58.000 0.012 0.000 1.187 147 F CB 0.137 39.136 39.000 -0.001 0.000 1.139 147 F HN 0.577 nan 8.300 nan 0.000 0.613 148 L N -1.827 119.397 121.223 0.001 0.000 3.118 148 L HA 0.854 5.194 4.340 -0.000 0.000 0.262 148 L C -0.601 176.268 176.870 -0.003 0.000 0.978 148 L CA -0.382 54.458 54.840 0.000 0.000 1.032 148 L CB 0.423 42.482 42.059 0.000 0.000 1.520 148 L HN 1.732 nan 8.230 nan 0.000 0.400 149 R N -0.626 119.872 120.500 -0.003 0.000 2.752 149 R HA 1.055 5.394 4.340 -0.000 0.000 0.271 149 R C -0.227 176.071 176.300 -0.003 0.000 1.026 149 R CA 1.287 57.385 56.100 -0.003 0.000 0.901 149 R CB 0.064 30.362 30.300 -0.003 0.000 1.243 149 R HN 2.839 nan 8.270 nan 0.000 0.463 150 D N 0.000 120.398 120.400 -0.003 0.000 6.856 150 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 150 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 150 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 150 D HN 0.000 nan 8.370 nan 0.000 0.683