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 3alr_1_A DATA FIRST_RESID 91 DATA SEQUENCE FCSFCKHNGE TEAVYTSHYL KNRDGDVMCP YLRQYKCPLC GATGAKAHTK DATA SEQUENCE RFCPMVDKNY CSV 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 91 F HA 0.000 nan 4.527 nan 0.000 0.279 91 F C 0.000 175.863 175.800 0.105 0.000 0.967 91 F CA 0.000 58.093 58.000 0.154 0.000 1.383 91 F CB 0.000 39.131 39.000 0.218 0.000 1.145 92 C N 2.942 122.401 119.300 0.265 0.000 2.265 92 C HA 0.572 5.033 4.460 0.002 0.000 0.332 92 C C 1.694 176.842 174.990 0.263 0.000 1.248 92 C CA 0.461 59.564 59.018 0.143 0.000 1.727 92 C CB -0.296 27.456 27.740 0.020 0.000 2.348 92 C HN 1.075 nan 8.230 nan 0.000 0.519 93 S N 4.765 120.553 115.700 0.146 0.000 2.428 93 S HA -0.156 4.315 4.470 0.002 0.000 0.230 93 S C 1.531 176.239 174.600 0.179 0.000 1.014 93 S CA 0.976 59.273 58.200 0.162 0.000 0.957 93 S CB -0.573 62.654 63.200 0.045 0.000 0.784 93 S HN 0.908 nan 8.310 nan 0.000 0.499 94 F N 1.832 121.821 119.950 0.065 0.000 2.075 94 F HA -0.128 4.399 4.527 0.001 0.000 0.297 94 F C 2.413 178.309 175.800 0.160 0.000 1.113 94 F CA 1.601 59.657 58.000 0.094 0.000 1.218 94 F CB -0.696 38.356 39.000 0.087 0.000 0.984 94 F HN 0.275 nan 8.300 nan 0.000 0.472 95 C N 0.701 120.168 119.300 0.279 0.000 2.440 95 C HA -0.124 4.337 4.460 0.002 0.000 0.278 95 C C 2.704 177.746 174.990 0.086 0.000 1.295 95 C CA 1.246 60.380 59.018 0.194 0.000 1.738 95 C CB -1.115 26.885 27.740 0.433 0.000 1.987 95 C HN 0.515 nan 8.230 nan 0.000 0.492 96 K N 0.148 120.556 120.400 0.014 0.000 2.057 96 K HA -0.221 4.100 4.320 0.002 0.000 0.207 96 K C 1.942 178.468 176.600 -0.124 0.000 1.049 96 K CA 1.743 57.859 56.287 -0.285 0.000 0.931 96 K CB -0.321 31.831 32.500 -0.580 0.000 0.714 96 K HN 0.660 nan 8.250 nan 0.000 0.440 97 H N 0.112 119.093 119.070 -0.147 0.000 2.495 97 H HA 0.063 4.620 4.556 0.002 0.000 0.287 97 H C 1.018 176.240 175.328 -0.176 0.000 1.033 97 H CA 1.361 57.329 56.048 -0.134 0.000 1.307 97 H CB 0.217 29.925 29.762 -0.090 0.000 1.401 97 H HN 0.239 nan 8.280 nan 0.000 0.555 98 N N 0.103 118.682 118.700 -0.203 0.000 2.383 98 N HA 0.063 4.804 4.740 0.002 0.000 0.192 98 N C 0.807 176.211 175.510 -0.177 0.000 1.141 98 N CA 0.869 53.759 53.050 -0.267 0.000 0.851 98 N CB 0.375 38.630 38.487 -0.388 0.000 0.976 98 N HN 0.565 nan 8.380 nan 0.000 0.465 99 G N 0.760 109.484 108.800 -0.126 0.000 2.198 99 G HA2 -0.264 3.697 3.960 0.002 0.000 0.260 99 G HA3 -0.264 3.697 3.960 0.002 0.000 0.260 99 G C -0.060 174.837 174.900 -0.005 0.000 1.025 99 G CA -0.039 45.022 45.100 -0.064 0.000 0.769 99 G HN 0.229 nan 8.290 nan 0.000 0.507 100 E N 0.811 121.037 120.200 0.044 0.000 2.409 100 E HA 0.348 4.699 4.350 0.002 0.000 0.257 100 E C 1.443 178.131 176.600 0.146 0.000 1.150 100 E CA 0.523 56.973 56.400 0.084 0.000 0.942 100 E CB 0.369 30.153 29.700 0.140 0.000 0.979 100 E HN 0.592 nan 8.360 nan 0.000 0.447 101 T N -2.165 112.413 114.554 0.041 0.000 2.802 101 T HA -0.008 4.343 4.350 0.002 0.000 0.305 101 T C 1.183 175.675 174.700 -0.346 0.000 1.053 101 T CA -0.354 61.708 62.100 -0.063 0.000 1.058 101 T CB 0.891 69.714 68.868 -0.074 0.000 0.988 101 T HN 0.567 nan 8.240 nan 0.000 0.539 102 E N 0.623 120.471 120.200 -0.586 0.000 2.110 102 E HA -0.160 4.192 4.350 0.002 0.000 0.193 102 E C 2.357 178.572 176.600 -0.643 0.000 0.988 102 E CA 1.081 56.809 56.400 -1.120 0.000 0.804 102 E CB -0.592 28.743 29.700 -0.608 0.000 0.745 102 E HN 0.805 nan 8.360 nan 0.000 0.458 103 A N 0.442 123.076 122.820 -0.309 0.000 1.892 103 A HA -0.187 4.134 4.320 0.002 0.000 0.218 103 A C 2.392 179.925 177.584 -0.085 0.000 1.188 103 A CA 1.746 53.692 52.037 -0.153 0.000 0.631 103 A CB -0.767 18.184 19.000 -0.082 0.000 0.822 103 A HN 0.232 nan 8.150 nan 0.000 0.447 104 V N -0.495 119.392 119.914 -0.045 0.000 2.244 104 V HA -0.267 3.854 4.120 0.002 0.000 0.244 104 V C 2.547 178.731 176.094 0.149 0.000 1.042 104 V CA 2.084 64.465 62.300 0.135 0.000 1.006 104 V CB -1.291 30.665 31.823 0.222 0.000 0.641 104 V HN 0.855 nan 8.190 nan 0.000 0.446 105 Y N 1.432 121.774 120.300 0.070 0.000 2.509 105 Y HA -0.018 4.533 4.550 0.002 0.000 0.293 105 Y C 2.204 178.082 175.900 -0.035 0.000 1.133 105 Y CA 1.064 59.167 58.100 0.004 0.000 1.283 105 Y CB -1.651 36.840 38.460 0.053 0.000 1.001 105 Y HN 0.343 nan 8.280 nan 0.000 0.555 106 T N -2.835 111.714 114.554 -0.008 0.000 3.086 106 T HA 0.073 4.424 4.350 0.002 0.000 0.250 106 T C 1.541 176.238 174.700 -0.005 0.000 1.074 106 T CA 0.318 62.455 62.100 0.062 0.000 0.988 106 T CB -0.586 68.274 68.868 -0.013 0.000 0.988 106 T HN 0.452 nan 8.240 nan 0.000 0.530 107 S N 1.299 116.994 115.700 -0.007 0.000 2.527 107 S HA 0.065 4.536 4.470 0.002 0.000 0.222 107 S C 0.663 175.317 174.600 0.089 0.000 0.985 107 S CA -0.316 57.924 58.200 0.067 0.000 0.921 107 S CB -0.633 62.672 63.200 0.175 0.000 0.772 107 S HN 0.909 nan 8.310 nan 0.000 0.529 108 H N -2.243 116.806 119.070 -0.035 0.000 3.003 108 H HA 0.436 4.994 4.556 0.002 0.000 0.327 108 H C -1.898 173.411 175.328 -0.033 0.000 1.353 108 H CA -1.076 54.904 56.048 -0.114 0.000 1.142 108 H CB -0.139 29.604 29.762 -0.032 0.000 1.864 108 H HN 0.055 nan 8.280 nan 0.000 0.529 109 Y N 0.630 120.996 120.300 0.110 0.000 2.316 109 Y HA 0.181 4.732 4.550 0.002 0.000 0.324 109 Y C 2.008 177.980 175.900 0.120 0.000 1.267 109 Y CA -0.863 57.256 58.100 0.031 0.000 1.311 109 Y CB 0.872 39.332 38.460 0.001 0.000 1.267 109 Y HN 0.622 nan 8.280 nan 0.000 0.516 110 L N 0.613 121.967 121.223 0.220 0.000 1.989 110 L HA -0.140 4.201 4.340 0.002 0.000 0.211 110 L C 0.134 177.063 176.870 0.097 0.000 1.071 110 L CA 1.855 56.784 54.840 0.149 0.000 0.749 110 L CB -0.052 42.028 42.059 0.034 0.000 0.890 110 L HN 0.623 nan 8.230 nan 0.000 0.431 111 K N -0.289 120.149 120.400 0.062 0.000 2.385 111 K HA 0.244 4.565 4.320 0.002 0.000 0.248 111 K C -0.827 175.811 176.600 0.063 0.000 0.955 111 K CA -0.810 55.495 56.287 0.031 0.000 0.816 111 K CB 1.473 33.954 32.500 -0.031 0.000 1.250 111 K HN 0.153 nan 8.250 nan 0.000 0.434 112 N N 0.151 118.889 118.700 0.063 0.000 2.405 112 N HA 0.145 4.887 4.740 0.002 0.000 0.269 112 N C 0.385 175.900 175.510 0.009 0.000 1.249 112 N CA -0.315 52.780 53.050 0.075 0.000 0.974 112 N CB 0.528 39.063 38.487 0.080 0.000 1.204 112 N HN 0.421 nan 8.380 nan 0.000 0.565 113 R N -1.152 119.350 120.500 0.004 0.000 2.193 113 R HA -0.059 4.282 4.340 0.002 0.000 0.229 113 R C -0.168 176.122 176.300 -0.016 0.000 1.110 113 R CA 1.224 57.309 56.100 -0.025 0.000 0.988 113 R CB -0.272 30.018 30.300 -0.016 0.000 0.871 113 R HN 0.620 nan 8.270 nan 0.000 0.458 114 D N -0.746 119.652 120.400 -0.002 0.000 2.328 114 D HA 0.086 4.727 4.640 0.002 0.000 0.226 114 D C 1.128 177.427 176.300 -0.000 0.000 1.066 114 D CA 0.698 54.698 54.000 -0.000 0.000 0.861 114 D CB 0.681 41.484 40.800 0.005 0.000 0.912 114 D HN 0.414 nan 8.370 nan 0.000 0.521 115 G N 0.993 109.790 108.800 -0.006 0.000 2.176 115 G HA2 -0.233 3.728 3.960 0.002 0.000 0.253 115 G HA3 -0.233 3.728 3.960 0.002 0.000 0.253 115 G C -0.141 174.759 174.900 0.001 0.000 0.979 115 G CA -0.219 44.877 45.100 -0.006 0.000 0.641 115 G HN 0.237 nan 8.290 nan 0.000 0.530 116 D N 0.544 120.947 120.400 0.005 0.000 2.304 116 D HA 0.453 5.094 4.640 0.002 0.000 0.250 116 D C 0.781 177.083 176.300 0.002 0.000 1.107 116 D CA -0.251 53.752 54.000 0.005 0.000 0.885 116 D CB 1.871 42.674 40.800 0.005 0.000 1.192 116 D HN 0.114 nan 8.370 nan 0.000 0.436 117 V N 3.636 123.544 119.914 -0.009 0.000 2.521 117 V HA -0.016 4.105 4.120 0.002 0.000 0.286 117 V C 1.392 177.475 176.094 -0.018 0.000 1.034 117 V CA 0.184 62.471 62.300 -0.021 0.000 1.045 117 V CB 0.880 32.672 31.823 -0.052 0.000 0.974 117 V HN 0.494 nan 8.190 nan 0.000 0.480 118 M N 2.687 122.292 119.600 0.008 0.000 2.461 118 M HA 0.113 4.594 4.480 0.002 0.000 0.255 118 M C 1.050 177.310 176.300 -0.068 0.000 1.137 118 M CA 0.189 55.486 55.300 -0.006 0.000 1.086 118 M CB -0.101 32.529 32.600 0.050 0.000 1.356 118 M HN 0.686 nan 8.290 nan 0.000 0.487 119 C N 5.950 125.237 119.300 -0.022 0.000 2.592 119 C HA 0.070 4.531 4.460 0.002 0.000 0.408 119 C C -0.400 174.438 174.990 -0.252 0.000 1.436 119 C CA -0.934 58.019 59.018 -0.109 0.000 1.595 119 C CB 0.083 27.896 27.740 0.121 0.000 2.487 119 C HN 0.303 nan 8.230 nan 0.000 0.610 120 P HA -0.091 nan 4.420 nan 0.000 0.226 120 P C 0.615 177.665 177.300 -0.416 0.000 1.153 120 P CA 1.648 64.459 63.100 -0.482 0.000 0.777 120 P CB -0.010 31.289 31.700 -0.668 0.000 0.794 121 Y N -0.661 119.657 120.300 0.030 0.000 2.262 121 Y HA 0.021 4.572 4.550 0.002 0.000 0.295 121 Y C 2.548 178.493 175.900 0.076 0.000 1.121 121 Y CA -0.177 58.004 58.100 0.135 0.000 1.144 121 Y CB -1.048 37.593 38.460 0.301 0.000 1.043 121 Y HN -0.191 nan 8.280 nan 0.000 0.528 122 L N 1.054 122.273 121.223 -0.006 0.000 2.079 122 L HA -0.185 4.156 4.340 0.002 0.000 0.210 122 L C 2.150 178.951 176.870 -0.115 0.000 1.081 122 L CA 1.621 56.229 54.840 -0.388 0.000 0.752 122 L CB -0.540 41.010 42.059 -0.848 0.000 0.896 122 L HN 0.064 nan 8.230 nan 0.000 0.433 123 R N -0.756 119.693 120.500 -0.084 0.000 2.139 123 R HA -0.200 4.141 4.340 0.002 0.000 0.243 123 R C 2.017 178.314 176.300 -0.006 0.000 1.145 123 R CA 1.788 57.856 56.100 -0.053 0.000 0.976 123 R CB -0.333 29.924 30.300 -0.073 0.000 0.866 123 R HN 0.614 nan 8.270 nan 0.000 0.449 124 Q N -0.933 118.895 119.800 0.046 0.000 2.451 124 Q HA -0.024 4.318 4.340 0.002 0.000 0.206 124 Q C -0.324 175.743 176.000 0.111 0.000 0.947 124 Q CA 0.087 55.934 55.803 0.073 0.000 0.937 124 Q CB 0.215 29.019 28.738 0.110 0.000 1.025 124 Q HN 0.235 nan 8.270 nan 0.000 0.511 125 Y N 1.886 122.179 120.300 -0.012 0.000 2.309 125 Y HA 0.143 4.694 4.550 0.002 0.000 0.327 125 Y C -0.386 175.482 175.900 -0.053 0.000 1.172 125 Y CA -0.289 57.805 58.100 -0.010 0.000 1.280 125 Y CB 0.606 39.060 38.460 -0.010 0.000 1.234 125 Y HN -0.271 nan 8.280 nan 0.000 0.512 126 K N 5.599 125.639 120.400 -0.601 0.000 2.274 126 K HA 0.305 4.626 4.320 0.002 0.000 0.262 126 K C -1.021 175.175 176.600 -0.673 0.000 0.961 126 K CA -0.814 55.196 56.287 -0.462 0.000 0.833 126 K CB 1.244 33.565 32.500 -0.299 0.000 1.102 126 K HN 0.749 nan 8.250 nan 0.000 0.436 127 C N 6.045 125.114 119.300 -0.384 0.000 2.638 127 C HA 0.112 4.573 4.460 0.002 0.000 0.410 127 C C -0.584 174.326 174.990 -0.134 0.000 1.404 127 C CA -1.564 57.343 59.018 -0.186 0.000 1.651 127 C CB -0.200 27.490 27.740 -0.082 0.000 2.495 127 C HN 0.737 nan 8.230 nan 0.000 0.606 128 P HA -0.112 nan 4.420 nan 0.000 0.222 128 P C 1.336 178.639 177.300 0.006 0.000 1.147 128 P CA 1.518 64.589 63.100 -0.048 0.000 0.790 128 P CB 0.050 31.752 31.700 0.002 0.000 0.780 129 L N -0.437 120.816 121.223 0.050 0.000 2.162 129 L HA 0.007 4.348 4.340 0.002 0.000 0.205 129 L C 2.470 179.376 176.870 0.059 0.000 1.086 129 L CA 1.535 56.412 54.840 0.062 0.000 0.778 129 L CB -0.643 41.469 42.059 0.089 0.000 0.928 129 L HN 0.159 nan 8.230 nan 0.000 0.446 130 C N -3.120 116.224 119.300 0.074 0.000 3.785 130 C HA 0.626 5.088 4.460 0.002 0.000 0.312 130 C C 1.598 176.602 174.990 0.024 0.000 1.566 130 C CA -0.173 58.885 59.018 0.068 0.000 1.837 130 C CB 0.074 27.892 27.740 0.130 0.000 2.826 130 C HN 0.668 nan 8.230 nan 0.000 0.667 131 G N 1.482 110.268 108.800 -0.022 0.000 2.212 131 G HA2 0.018 3.979 3.960 0.002 0.000 0.266 131 G HA3 0.018 3.979 3.960 0.002 0.000 0.266 131 G C 0.449 175.293 174.900 -0.094 0.000 0.978 131 G CA 0.371 45.434 45.100 -0.062 0.000 0.632 131 G HN 1.799 nan 8.290 nan 0.000 0.537 132 A N -0.409 122.347 122.820 -0.107 0.000 2.498 132 A HA 0.668 4.989 4.320 0.002 0.000 0.239 132 A C 0.659 178.120 177.584 -0.204 0.000 1.068 132 A CA 1.917 53.870 52.037 -0.140 0.000 0.766 132 A CB 0.544 19.456 19.000 -0.147 0.000 1.003 132 A HN 1.450 nan 8.150 nan 0.000 0.497 133 T N 0.063 114.539 114.554 -0.130 0.000 2.645 133 T HA 0.619 4.971 4.350 0.002 0.000 0.300 133 T C 0.831 175.490 174.700 -0.068 0.000 1.210 133 T CA 1.042 63.077 62.100 -0.108 0.000 1.034 133 T CB 0.418 69.231 68.868 -0.092 0.000 1.537 133 T HN 2.584 nan 8.240 nan 0.000 0.492 134 G N 1.371 110.139 108.800 -0.053 0.000 2.651 134 G HA2 -0.219 3.742 3.960 0.002 0.000 0.315 134 G HA3 -0.219 3.742 3.960 0.002 0.000 0.315 134 G C 1.398 176.272 174.900 -0.043 0.000 1.258 134 G CA 1.319 46.394 45.100 -0.043 0.000 1.002 134 G HN 1.728 nan 8.290 nan 0.000 0.551 135 A N -0.870 121.931 122.820 -0.031 0.000 2.125 135 A HA 0.110 4.432 4.320 0.002 0.000 0.219 135 A C 2.091 179.671 177.584 -0.008 0.000 1.156 135 A CA 2.407 54.432 52.037 -0.020 0.000 0.671 135 A CB -0.245 18.748 19.000 -0.011 0.000 0.794 135 A HN 0.469 nan 8.150 nan 0.000 0.459 136 K N -0.118 120.276 120.400 -0.010 0.000 2.358 136 K HA 0.348 4.670 4.320 0.002 0.000 0.197 136 K C 0.687 177.276 176.600 -0.018 0.000 1.025 136 K CA 0.533 56.833 56.287 0.022 0.000 1.104 136 K CB -0.419 32.101 32.500 0.032 0.000 0.855 136 K HN 0.402 nan 8.250 nan 0.000 0.531 137 A N 3.146 125.915 122.820 -0.084 0.000 2.555 137 A HA 0.077 4.398 4.320 0.002 0.000 0.233 137 A C 0.202 177.728 177.584 -0.097 0.000 1.060 137 A CA 0.478 52.422 52.037 -0.156 0.000 0.759 137 A CB -0.278 18.675 19.000 -0.079 0.000 0.995 137 A HN 0.545 nan 8.150 nan 0.000 0.506 138 H N -0.585 118.557 119.070 0.119 0.000 3.024 138 H HA 0.514 5.071 4.556 0.002 0.000 0.324 138 H C -0.545 174.954 175.328 0.286 0.000 1.347 138 H CA -0.280 55.848 56.048 0.134 0.000 1.182 138 H CB 0.246 30.095 29.762 0.145 0.000 1.889 138 H HN 0.734 nan 8.280 nan 0.000 0.528 139 T N -1.118 113.699 114.554 0.438 0.000 2.816 139 T HA 0.185 4.536 4.350 0.002 0.000 0.282 139 T C 1.245 176.202 174.700 0.429 0.000 0.993 139 T CA -0.754 61.588 62.100 0.404 0.000 0.994 139 T CB 1.748 70.769 68.868 0.256 0.000 1.025 139 T HN 0.647 nan 8.240 nan 0.000 0.529 140 K N 0.151 120.730 120.400 0.299 0.000 2.113 140 K HA -0.132 4.190 4.320 0.002 0.000 0.208 140 K C 2.446 179.049 176.600 0.006 0.000 1.047 140 K CA 1.452 57.842 56.287 0.171 0.000 0.928 140 K CB -0.158 32.415 32.500 0.122 0.000 0.716 140 K HN 0.509 nan 8.250 nan 0.000 0.446 141 R N -0.391 120.028 120.500 -0.134 0.000 2.316 141 R HA -0.030 4.311 4.340 0.002 0.000 0.202 141 R C 0.733 176.581 176.300 -0.752 0.000 1.029 141 R CA 0.665 56.496 56.100 -0.448 0.000 1.018 141 R CB 0.113 30.058 30.300 -0.591 0.000 0.888 141 R HN 0.173 nan 8.270 nan 0.000 0.471 142 F N -1.417 118.490 119.950 -0.072 0.000 2.668 142 F HA 0.188 4.717 4.527 0.002 0.000 0.301 142 F C 0.615 176.206 175.800 -0.350 0.000 1.106 142 F CA -0.960 56.937 58.000 -0.171 0.000 1.289 142 F CB 0.156 39.096 39.000 -0.099 0.000 1.006 142 F HN -0.091 nan 8.300 nan 0.000 0.535 143 C N 5.423 124.599 119.300 -0.207 0.000 2.651 143 C HA 0.112 4.574 4.460 0.002 0.000 0.410 143 C C -0.162 174.709 174.990 -0.198 0.000 1.372 143 C CA -1.282 57.527 59.018 -0.349 0.000 1.707 143 C CB 0.296 28.023 27.740 -0.022 0.000 2.501 143 C HN 0.272 nan 8.230 nan 0.000 0.598 144 P HA -0.093 nan 4.420 nan 0.000 0.230 144 P C 1.065 178.454 177.300 0.148 0.000 1.158 144 P CA 1.290 64.450 63.100 0.100 0.000 0.769 144 P CB -0.036 31.721 31.700 0.095 0.000 0.807 145 M N -0.773 118.875 119.600 0.080 0.000 2.561 145 M HA 0.094 4.575 4.480 0.002 0.000 0.238 145 M C 0.338 176.687 176.300 0.081 0.000 1.131 145 M CA 0.001 55.350 55.300 0.082 0.000 1.046 145 M CB -0.404 32.240 32.600 0.075 0.000 1.532 145 M HN -0.263 nan 8.290 nan 0.000 0.497 146 V N 1.461 121.430 119.914 0.091 0.000 2.293 146 V HA 0.146 4.267 4.120 0.002 0.000 0.275 146 V C 0.623 176.795 176.094 0.129 0.000 1.021 146 V CA -0.570 61.772 62.300 0.070 0.000 0.815 146 V CB 1.327 33.160 31.823 0.018 0.000 1.025 146 V HN 0.170 nan 8.190 nan 0.000 0.448 147 D N 3.503 123.979 120.400 0.126 0.000 2.182 147 D HA -0.188 4.453 4.640 0.002 0.000 0.201 147 D C 1.995 178.406 176.300 0.185 0.000 0.986 147 D CA 1.429 55.531 54.000 0.169 0.000 0.847 147 D CB 0.207 41.047 40.800 0.068 0.000 0.942 147 D HN 0.753 nan 8.370 nan 0.000 0.467 148 K N 0.499 120.949 120.400 0.084 0.000 2.439 148 K HA -0.027 4.294 4.320 0.002 0.000 0.197 148 K C 1.202 177.794 176.600 -0.013 0.000 1.041 148 K CA 0.619 56.929 56.287 0.039 0.000 0.970 148 K CB -0.028 32.477 32.500 0.008 0.000 0.773 148 K HN -0.115 nan 8.250 nan 0.000 0.479 149 N N 0.580 119.238 118.700 -0.070 0.000 2.519 149 N HA -0.130 4.611 4.740 0.002 0.000 0.186 149 N C 0.052 175.330 175.510 -0.387 0.000 1.062 149 N CA 0.908 53.800 53.050 -0.263 0.000 0.910 149 N CB -0.127 38.131 38.487 -0.382 0.000 0.958 149 N HN 0.420 nan 8.380 nan 0.000 0.445 150 Y N -0.793 119.487 120.300 -0.033 0.000 2.571 150 Y HA 0.243 4.794 4.550 0.002 0.000 0.275 150 Y C 0.837 176.726 175.900 -0.019 0.000 1.179 150 Y CA -0.869 57.218 58.100 -0.021 0.000 1.242 150 Y CB -0.139 38.311 38.460 -0.016 0.000 1.126 150 Y HN -0.080 nan 8.280 nan 0.000 0.524 151 C N 0.666 120.003 119.300 0.061 0.000 2.662 151 C HA 0.084 4.546 4.460 0.002 0.000 0.420 151 C C 1.960 176.967 174.990 0.027 0.000 1.314 151 C CA 0.391 59.433 59.018 0.040 0.000 1.963 151 C CB 0.193 27.939 27.740 0.010 0.000 2.686 151 C HN 0.683 nan 8.230 nan 0.000 0.609 152 S N 3.011 118.727 115.700 0.027 0.000 2.356 152 S HA -0.080 4.391 4.470 0.002 0.000 0.223 152 S C 0.892 175.496 174.600 0.006 0.000 1.032 152 S CA 0.841 59.051 58.200 0.018 0.000 1.005 152 S CB -0.419 62.791 63.200 0.017 0.000 0.867 152 S HN 0.737 nan 8.310 nan 0.000 0.449 153 V N 0.000 119.916 119.914 0.003 0.000 2.409 153 V HA 0.000 4.121 4.120 0.002 0.000 0.244 153 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 153 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 153 V HN 0.000 nan 8.190 nan 0.000 0.556