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_B DATA FIRST_RESID 88 DATA SEQUENCE ERKFCSFCKH NGETEAVYTS HYLKNRDGDV MCPYLRQYKC PLCGATGAKA DATA SEQUENCE HTKRFCPMVD KNYCS 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 88 E HA 0.000 nan 4.350 nan 0.000 0.291 88 E C 0.000 176.604 176.600 0.007 0.000 1.382 88 E CA 0.000 56.410 56.400 0.017 0.000 0.976 88 E CB 0.000 29.705 29.700 0.009 0.000 0.812 89 R N 0.759 121.271 120.500 0.019 0.000 2.599 89 R HA 0.524 4.864 4.340 -0.000 0.000 0.295 89 R C -0.283 176.012 176.300 -0.009 0.000 0.963 89 R CA -0.636 55.468 56.100 0.006 0.000 0.883 89 R CB 2.212 32.535 30.300 0.038 0.000 1.171 89 R HN -0.083 nan 8.270 nan 0.000 0.450 90 K N 1.053 121.367 120.400 -0.144 0.000 2.450 90 K HA 0.521 4.841 4.320 -0.000 0.000 0.248 90 K C -1.083 175.452 176.600 -0.109 0.000 1.056 90 K CA -0.696 55.316 56.287 -0.458 0.000 0.974 90 K CB 0.923 32.827 32.500 -0.994 0.000 1.334 90 K HN 0.310 nan 8.250 nan 0.000 0.516 91 F N 0.507 120.276 119.950 -0.301 0.000 2.623 91 F HA 0.297 4.823 4.527 -0.000 0.000 0.323 91 F C -1.685 174.121 175.800 0.010 0.000 1.158 91 F CA -0.970 57.024 58.000 -0.010 0.000 1.030 91 F CB 1.199 40.277 39.000 0.129 0.000 1.280 91 F HN 0.516 nan 8.300 nan 0.000 0.474 92 C N 5.971 124.760 119.300 -0.852 0.000 2.293 92 C HA 0.504 4.964 4.460 -0.000 0.000 0.323 92 C C 1.383 175.869 174.990 -0.840 0.000 1.240 92 C CA 0.333 58.972 59.018 -0.632 0.000 1.497 92 C CB -0.235 27.225 27.740 -0.466 0.000 2.171 92 C HN 1.007 nan 8.230 nan 0.000 0.465 93 S N 4.389 119.753 115.700 -0.559 0.000 2.402 93 S HA -0.173 4.297 4.470 -0.000 0.000 0.229 93 S C 1.485 176.061 174.600 -0.039 0.000 1.021 93 S CA 1.148 59.191 58.200 -0.263 0.000 0.974 93 S CB -0.502 62.748 63.200 0.084 0.000 0.800 93 S HN 0.891 nan 8.310 nan 0.000 0.484 94 F N 1.858 121.758 119.950 -0.083 0.000 2.113 94 F HA -0.030 4.497 4.527 -0.000 0.000 0.297 94 F C 2.455 178.272 175.800 0.027 0.000 1.103 94 F CA 1.002 59.016 58.000 0.023 0.000 1.248 94 F CB -0.797 38.241 39.000 0.064 0.000 0.999 94 F HN 0.270 nan 8.300 nan 0.000 0.475 95 C N 0.482 119.863 119.300 0.134 0.000 2.425 95 C HA -0.134 4.325 4.460 -0.000 0.000 0.277 95 C C 2.672 177.610 174.990 -0.086 0.000 1.280 95 C CA 1.357 60.407 59.018 0.054 0.000 1.744 95 C CB -1.095 26.790 27.740 0.241 0.000 1.989 95 C HN 0.515 nan 8.230 nan 0.000 0.491 96 K N 0.687 120.928 120.400 -0.264 0.000 2.026 96 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 96 K C 1.981 178.443 176.600 -0.230 0.000 1.048 96 K CA 1.980 57.971 56.287 -0.492 0.000 0.929 96 K CB -0.508 31.602 32.500 -0.651 0.000 0.713 96 K HN 0.636 nan 8.250 nan 0.000 0.439 97 H N 0.195 119.116 119.070 -0.247 0.000 2.387 97 H HA 0.042 4.598 4.556 -0.001 0.000 0.299 97 H C 0.988 176.168 175.328 -0.246 0.000 1.090 97 H CA 1.916 57.841 56.048 -0.204 0.000 1.332 97 H CB 0.019 29.679 29.762 -0.169 0.000 1.386 97 H HN 0.302 nan 8.280 nan 0.000 0.516 98 N N -0.118 118.363 118.700 -0.366 0.000 2.383 98 N HA 0.050 4.790 4.740 -0.000 0.000 0.192 98 N C 0.594 175.941 175.510 -0.272 0.000 1.141 98 N CA 0.888 53.693 53.050 -0.409 0.000 0.851 98 N CB 0.554 38.728 38.487 -0.521 0.000 0.976 98 N HN 0.607 nan 8.380 nan 0.000 0.465 99 G N 1.060 109.738 108.800 -0.203 0.000 2.149 99 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.235 99 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.235 99 G C -0.062 174.811 174.900 -0.046 0.000 1.018 99 G CA -0.234 44.796 45.100 -0.115 0.000 0.728 99 G HN 0.224 nan 8.290 nan 0.000 0.508 100 E N 0.846 121.041 120.200 -0.007 0.000 2.392 100 E HA 0.377 4.727 4.350 -0.000 0.000 0.256 100 E C 1.391 178.083 176.600 0.153 0.000 1.145 100 E CA 0.460 56.888 56.400 0.046 0.000 0.929 100 E CB 0.406 30.140 29.700 0.058 0.000 0.998 100 E HN 0.607 nan 8.360 nan 0.000 0.442 101 T N -2.287 112.302 114.554 0.057 0.000 2.856 101 T HA -0.028 4.322 4.350 -0.000 0.000 0.306 101 T C 1.163 175.749 174.700 -0.190 0.000 1.062 101 T CA -0.279 61.819 62.100 -0.003 0.000 1.083 101 T CB 0.910 69.759 68.868 -0.032 0.000 0.984 101 T HN 0.596 nan 8.240 nan 0.000 0.542 102 E N 1.031 120.998 120.200 -0.387 0.000 2.118 102 E HA -0.180 4.169 4.350 -0.000 0.000 0.195 102 E C 2.321 178.557 176.600 -0.606 0.000 0.992 102 E CA 1.117 56.939 56.400 -0.963 0.000 0.804 102 E CB -0.634 28.765 29.700 -0.501 0.000 0.741 102 E HN 0.832 nan 8.360 nan 0.000 0.458 103 A N 0.482 123.133 122.820 -0.282 0.000 1.917 103 A HA -0.195 4.124 4.320 -0.000 0.000 0.219 103 A C 2.391 179.908 177.584 -0.111 0.000 1.182 103 A CA 1.794 53.739 52.037 -0.152 0.000 0.633 103 A CB -0.740 18.216 19.000 -0.074 0.000 0.819 103 A HN 0.249 nan 8.150 nan 0.000 0.448 104 V N -0.740 119.128 119.914 -0.076 0.000 2.283 104 V HA -0.224 3.896 4.120 -0.000 0.000 0.243 104 V C 2.486 178.595 176.094 0.025 0.000 1.039 104 V CA 1.964 64.309 62.300 0.076 0.000 1.016 104 V CB -1.094 30.835 31.823 0.176 0.000 0.650 104 V HN 0.860 nan 8.190 nan 0.000 0.449 105 Y N 1.102 121.373 120.300 -0.048 0.000 2.561 105 Y HA 0.041 4.591 4.550 -0.001 0.000 0.291 105 Y C 2.049 177.784 175.900 -0.274 0.000 1.141 105 Y CA 0.931 58.902 58.100 -0.215 0.000 1.303 105 Y CB -1.559 36.786 38.460 -0.191 0.000 1.015 105 Y HN 0.314 nan 8.280 nan 0.000 0.547 106 T N -2.734 111.685 114.554 -0.225 0.000 3.163 106 T HA 0.116 4.466 4.350 -0.000 0.000 0.252 106 T C 1.289 175.893 174.700 -0.160 0.000 1.056 106 T CA 0.290 62.315 62.100 -0.125 0.000 0.947 106 T CB -0.543 68.254 68.868 -0.119 0.000 1.016 106 T HN 0.435 nan 8.240 nan 0.000 0.554 107 S N 0.911 116.514 115.700 -0.163 0.000 2.524 107 S HA 0.170 4.640 4.470 -0.000 0.000 0.215 107 S C 0.487 175.097 174.600 0.016 0.000 0.986 107 S CA -0.608 57.576 58.200 -0.027 0.000 0.911 107 S CB -0.453 62.816 63.200 0.114 0.000 0.805 107 S HN 0.884 nan 8.310 nan 0.000 0.501 108 H N -2.068 116.896 119.070 -0.177 0.000 3.024 108 H HA 0.393 4.949 4.556 -0.000 0.000 0.324 108 H C -1.910 173.255 175.328 -0.271 0.000 1.347 108 H CA -1.013 54.916 56.048 -0.199 0.000 1.182 108 H CB -0.069 29.651 29.762 -0.069 0.000 1.889 108 H HN 0.134 nan 8.280 nan 0.000 0.528 109 Y N 0.536 120.911 120.300 0.125 0.000 2.354 109 Y HA 0.129 4.678 4.550 -0.001 0.000 0.322 109 Y C 1.817 177.798 175.900 0.135 0.000 1.253 109 Y CA -0.825 57.320 58.100 0.076 0.000 1.272 109 Y CB 1.173 39.680 38.460 0.079 0.000 1.255 109 Y HN 0.491 nan 8.280 nan 0.000 0.500 110 L N 1.085 122.452 121.223 0.240 0.000 1.990 110 L HA -0.126 4.214 4.340 -0.000 0.000 0.213 110 L C 0.024 176.966 176.870 0.119 0.000 1.072 110 L CA 2.075 57.011 54.840 0.160 0.000 0.755 110 L CB -0.251 41.859 42.059 0.085 0.000 0.889 110 L HN 0.563 nan 8.230 nan 0.000 0.432 111 K N -0.510 119.956 120.400 0.111 0.000 2.385 111 K HA 0.312 4.631 4.320 -0.000 0.000 0.248 111 K C -0.756 175.892 176.600 0.079 0.000 0.955 111 K CA -0.784 55.539 56.287 0.061 0.000 0.816 111 K CB 1.378 33.885 32.500 0.010 0.000 1.250 111 K HN 0.161 nan 8.250 nan 0.000 0.434 112 N N -0.011 118.721 118.700 0.053 0.000 2.379 112 N HA 0.106 4.845 4.740 -0.000 0.000 0.260 112 N C 0.241 175.753 175.510 0.002 0.000 1.254 112 N CA -0.328 52.748 53.050 0.043 0.000 0.958 112 N CB 0.507 39.017 38.487 0.039 0.000 1.208 112 N HN 0.418 nan 8.380 nan 0.000 0.532 113 R N -1.081 119.411 120.500 -0.012 0.000 2.316 113 R HA 0.024 4.363 4.340 -0.000 0.000 0.202 113 R C -0.216 176.072 176.300 -0.020 0.000 1.029 113 R CA 0.609 56.690 56.100 -0.031 0.000 1.018 113 R CB -0.142 30.133 30.300 -0.043 0.000 0.888 113 R HN 0.595 nan 8.270 nan 0.000 0.471 114 D N -0.412 119.982 120.400 -0.010 0.000 2.339 114 D HA 0.074 4.714 4.640 -0.000 0.000 0.217 114 D C 1.132 177.427 176.300 -0.009 0.000 1.050 114 D CA 0.676 54.671 54.000 -0.009 0.000 0.856 114 D CB 0.839 41.636 40.800 -0.005 0.000 0.922 114 D HN 0.386 nan 8.370 nan 0.000 0.518 115 G N 1.283 110.076 108.800 -0.011 0.000 2.157 115 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.239 115 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.239 115 G C -0.251 174.644 174.900 -0.009 0.000 0.982 115 G CA -0.334 44.758 45.100 -0.014 0.000 0.650 115 G HN 0.186 nan 8.290 nan 0.000 0.527 116 D N 0.461 120.858 120.400 -0.005 0.000 2.256 116 D HA 0.425 5.065 4.640 -0.000 0.000 0.250 116 D C 0.883 177.180 176.300 -0.006 0.000 1.093 116 D CA -0.246 53.750 54.000 -0.006 0.000 0.882 116 D CB 1.943 42.740 40.800 -0.007 0.000 1.185 116 D HN 0.078 nan 8.370 nan 0.000 0.437 117 V N 3.748 123.652 119.914 -0.017 0.000 2.540 117 V HA -0.056 4.064 4.120 -0.000 0.000 0.297 117 V C 1.437 177.515 176.094 -0.026 0.000 1.024 117 V CA 0.416 62.700 62.300 -0.026 0.000 1.105 117 V CB 0.748 32.538 31.823 -0.056 0.000 0.938 117 V HN 0.504 nan 8.190 nan 0.000 0.482 118 M N 2.836 122.434 119.600 -0.003 0.000 2.491 118 M HA 0.110 4.590 4.480 -0.000 0.000 0.259 118 M C 1.110 177.357 176.300 -0.090 0.000 1.163 118 M CA 0.184 55.471 55.300 -0.021 0.000 1.109 118 M CB -0.107 32.516 32.600 0.038 0.000 1.353 118 M HN 0.688 nan 8.290 nan 0.000 0.500 119 C N 6.107 125.382 119.300 -0.041 0.000 2.519 119 C HA 0.033 4.492 4.460 -0.000 0.000 0.402 119 C C -0.411 174.440 174.990 -0.232 0.000 1.475 119 C CA -0.889 58.057 59.018 -0.119 0.000 1.504 119 C CB -0.037 27.760 27.740 0.095 0.000 2.454 119 C HN 0.301 nan 8.230 nan 0.000 0.615 120 P HA -0.099 nan 4.420 nan 0.000 0.223 120 P C 0.694 177.760 177.300 -0.389 0.000 1.151 120 P CA 1.685 64.520 63.100 -0.441 0.000 0.787 120 P CB -0.018 31.301 31.700 -0.635 0.000 0.788 121 Y N -0.657 119.652 120.300 0.015 0.000 2.301 121 Y HA 0.008 4.558 4.550 -0.000 0.000 0.295 121 Y C 2.520 178.451 175.900 0.052 0.000 1.119 121 Y CA -0.042 58.138 58.100 0.133 0.000 1.162 121 Y CB -0.918 37.727 38.460 0.309 0.000 1.046 121 Y HN -0.175 nan 8.280 nan 0.000 0.538 122 L N 0.878 122.036 121.223 -0.108 0.000 2.093 122 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 122 L C 2.093 178.867 176.870 -0.160 0.000 1.085 122 L CA 1.568 56.092 54.840 -0.526 0.000 0.755 122 L CB -0.493 41.009 42.059 -0.928 0.000 0.904 122 L HN 0.037 nan 8.230 nan 0.000 0.435 123 R N -0.801 119.634 120.500 -0.109 0.000 2.159 123 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 123 R C 2.077 178.364 176.300 -0.022 0.000 1.131 123 R CA 1.716 57.774 56.100 -0.070 0.000 0.982 123 R CB -0.290 29.957 30.300 -0.087 0.000 0.868 123 R HN 0.598 nan 8.270 nan 0.000 0.453 124 Q N -0.956 118.862 119.800 0.029 0.000 2.389 124 Q HA -0.036 4.304 4.340 -0.000 0.000 0.204 124 Q C -0.120 175.941 176.000 0.101 0.000 0.944 124 Q CA 0.191 56.030 55.803 0.060 0.000 0.908 124 Q CB 0.118 28.915 28.738 0.100 0.000 1.002 124 Q HN 0.241 nan 8.270 nan 0.000 0.493 125 Y N 2.066 122.367 120.300 0.002 0.000 2.411 125 Y HA 0.079 4.629 4.550 -0.000 0.000 0.333 125 Y C -0.219 175.661 175.900 -0.034 0.000 1.186 125 Y CA 0.075 58.183 58.100 0.014 0.000 1.381 125 Y CB 0.535 39.012 38.460 0.028 0.000 1.273 125 Y HN -0.277 nan 8.280 nan 0.000 0.546 126 K N 6.014 126.011 120.400 -0.672 0.000 2.394 126 K HA 0.332 4.651 4.320 -0.000 0.000 0.260 126 K C -1.160 175.063 176.600 -0.627 0.000 0.967 126 K CA -0.752 55.248 56.287 -0.479 0.000 0.855 126 K CB 0.688 33.008 32.500 -0.300 0.000 1.101 126 K HN 0.850 nan 8.250 nan 0.000 0.433 127 C N 7.323 126.427 119.300 -0.327 0.000 2.592 127 C HA 0.112 4.572 4.460 -0.000 0.000 0.408 127 C C -0.858 174.080 174.990 -0.087 0.000 1.436 127 C CA -1.454 57.503 59.018 -0.101 0.000 1.595 127 C CB 0.020 27.738 27.740 -0.036 0.000 2.487 127 C HN 0.746 nan 8.230 nan 0.000 0.610 128 P HA -0.054 nan 4.420 nan 0.000 0.229 128 P C 1.153 178.473 177.300 0.035 0.000 1.160 128 P CA 1.366 64.462 63.100 -0.006 0.000 0.777 128 P CB 0.032 31.755 31.700 0.038 0.000 0.814 129 L N -0.740 120.528 121.223 0.074 0.000 2.298 129 L HA 0.077 4.416 4.340 -0.000 0.000 0.209 129 L C 2.385 179.300 176.870 0.075 0.000 1.084 129 L CA 1.154 56.043 54.840 0.082 0.000 0.816 129 L CB -0.410 41.713 42.059 0.107 0.000 0.967 129 L HN 0.139 nan 8.230 nan 0.000 0.460 130 C N -3.528 115.820 119.300 0.079 0.000 3.931 130 C HA 0.589 5.049 4.460 -0.000 0.000 0.378 130 C C 1.585 176.585 174.990 0.017 0.000 1.554 130 C CA 0.002 59.060 59.018 0.067 0.000 1.926 130 C CB 0.286 28.100 27.740 0.124 0.000 2.837 130 C HN 0.621 nan 8.230 nan 0.000 0.701 131 G N 1.592 110.377 108.800 -0.025 0.000 2.162 131 G HA2 0.099 4.059 3.960 -0.000 0.000 0.260 131 G HA3 0.099 4.059 3.960 -0.000 0.000 0.260 131 G C 0.341 175.178 174.900 -0.106 0.000 0.976 131 G CA 0.382 45.440 45.100 -0.070 0.000 0.655 131 G HN 1.775 nan 8.290 nan 0.000 0.533 132 A N -0.510 122.222 122.820 -0.146 0.000 2.511 132 A HA 0.696 5.016 4.320 -0.000 0.000 0.242 132 A C 0.678 178.123 177.584 -0.230 0.000 1.069 132 A CA 1.758 53.672 52.037 -0.206 0.000 0.763 132 A CB 0.613 19.410 19.000 -0.338 0.000 1.001 132 A HN 1.437 nan 8.150 nan 0.000 0.498 133 T N 0.341 114.805 114.554 -0.149 0.000 2.665 133 T HA 0.626 4.975 4.350 -0.000 0.000 0.303 133 T C 0.758 175.411 174.700 -0.079 0.000 1.334 133 T CA 1.072 63.103 62.100 -0.115 0.000 1.011 133 T CB 0.471 69.278 68.868 -0.103 0.000 1.573 133 T HN 2.594 nan 8.240 nan 0.000 0.492 134 G N 1.352 110.115 108.800 -0.063 0.000 2.634 134 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.309 134 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.309 134 G C 1.386 176.254 174.900 -0.054 0.000 1.265 134 G CA 1.199 46.267 45.100 -0.054 0.000 0.998 134 G HN 1.748 nan 8.290 nan 0.000 0.551 135 A N -1.061 121.733 122.820 -0.043 0.000 2.076 135 A HA 0.073 4.393 4.320 -0.000 0.000 0.220 135 A C 2.062 179.630 177.584 -0.026 0.000 1.160 135 A CA 2.504 54.521 52.037 -0.033 0.000 0.653 135 A CB -0.236 18.750 19.000 -0.024 0.000 0.801 135 A HN 0.461 nan 8.150 nan 0.000 0.455 136 K N -0.480 119.901 120.400 -0.031 0.000 2.373 136 K HA 0.375 4.694 4.320 -0.000 0.000 0.202 136 K C 0.505 177.073 176.600 -0.054 0.000 1.025 136 K CA 0.486 56.765 56.287 -0.013 0.000 1.115 136 K CB -0.044 32.453 32.500 -0.006 0.000 0.858 136 K HN 0.397 nan 8.250 nan 0.000 0.525 137 A N 2.828 125.596 122.820 -0.087 0.000 2.531 137 A HA 0.106 4.426 4.320 -0.000 0.000 0.236 137 A C 0.208 177.755 177.584 -0.061 0.000 1.062 137 A CA 0.394 52.352 52.037 -0.131 0.000 0.760 137 A CB -0.198 18.760 19.000 -0.070 0.000 0.995 137 A HN 0.511 nan 8.150 nan 0.000 0.501 138 H N -0.627 118.518 119.070 0.124 0.000 3.014 138 H HA 0.635 5.191 4.556 -0.000 0.000 0.337 138 H C -0.515 174.988 175.328 0.293 0.000 1.320 138 H CA -0.238 55.907 56.048 0.162 0.000 1.128 138 H CB 0.652 30.517 29.762 0.172 0.000 1.862 138 H HN 0.713 nan 8.280 nan 0.000 0.536 139 T N -1.505 113.333 114.554 0.474 0.000 2.881 139 T HA 0.208 4.558 4.350 -0.000 0.000 0.278 139 T C 1.221 176.160 174.700 0.397 0.000 0.982 139 T CA -0.922 61.424 62.100 0.411 0.000 0.989 139 T CB 1.804 70.775 68.868 0.172 0.000 1.058 139 T HN 0.632 nan 8.240 nan 0.000 0.529 140 K N 0.260 120.838 120.400 0.298 0.000 2.107 140 K HA -0.243 4.077 4.320 -0.000 0.000 0.211 140 K C 2.485 179.108 176.600 0.038 0.000 1.049 140 K CA 2.044 58.435 56.287 0.174 0.000 0.927 140 K CB -0.312 32.261 32.500 0.121 0.000 0.714 140 K HN 0.722 nan 8.250 nan 0.000 0.452 141 R N 0.237 120.700 120.500 -0.062 0.000 2.193 141 R HA -0.107 4.233 4.340 -0.000 0.000 0.229 141 R C 0.832 176.810 176.300 -0.537 0.000 1.110 141 R CA 1.377 57.281 56.100 -0.326 0.000 0.988 141 R CB -0.050 29.974 30.300 -0.460 0.000 0.871 141 R HN 0.073 nan 8.270 nan 0.000 0.458 142 F N 0.225 120.162 119.950 -0.022 0.000 2.708 142 F HA 0.275 4.801 4.527 -0.001 0.000 0.300 142 F C 0.148 175.736 175.800 -0.353 0.000 1.118 142 F CA -1.154 56.775 58.000 -0.119 0.000 1.307 142 F CB 0.159 39.121 39.000 -0.064 0.000 0.986 142 F HN 0.017 nan 8.300 nan 0.000 0.522 143 C N 4.809 123.995 119.300 -0.189 0.000 2.627 143 C HA 0.225 4.685 4.460 -0.000 0.000 0.404 143 C C -0.336 174.544 174.990 -0.184 0.000 1.340 143 C CA -1.113 57.697 59.018 -0.346 0.000 1.758 143 C CB 0.277 28.027 27.740 0.017 0.000 2.501 143 C HN 0.298 nan 8.230 nan 0.000 0.588 144 P HA -0.011 nan 4.420 nan 0.000 0.228 144 P C 1.408 178.696 177.300 -0.020 0.000 1.166 144 P CA 0.766 63.824 63.100 -0.070 0.000 0.812 144 P CB -0.060 31.607 31.700 -0.055 0.000 0.857 145 M N -0.696 118.912 119.600 0.012 0.000 2.446 145 M HA 0.003 4.483 4.480 -0.000 0.000 0.263 145 M C 0.879 177.197 176.300 0.029 0.000 1.066 145 M CA 0.754 56.077 55.300 0.038 0.000 1.087 145 M CB -0.648 31.999 32.600 0.077 0.000 1.406 145 M HN -0.237 nan 8.290 nan 0.000 0.459 146 V N -2.705 117.219 119.914 0.016 0.000 3.987 146 V HA 0.276 4.396 4.120 -0.000 0.000 0.314 146 V C -0.741 175.341 176.094 -0.021 0.000 1.610 146 V CA -0.635 61.669 62.300 0.007 0.000 0.898 146 V CB 1.137 32.986 31.823 0.043 0.000 1.081 146 V HN 0.074 nan 8.190 nan 0.000 0.476 147 D N 0.663 121.050 120.400 -0.021 0.000 2.786 147 D HA -0.117 4.523 4.640 -0.000 0.000 0.243 147 D C -0.454 175.789 176.300 -0.096 0.000 1.084 147 D CA 0.548 54.521 54.000 -0.045 0.000 0.731 147 D CB -0.671 40.100 40.800 -0.049 0.000 1.079 147 D HN 0.571 nan 8.370 nan 0.000 0.435 148 K N 0.990 121.295 120.400 -0.157 0.000 2.257 148 K HA 0.300 4.620 4.320 -0.000 0.000 0.270 148 K C -0.127 176.233 176.600 -0.400 0.000 1.098 148 K CA -0.822 55.265 56.287 -0.333 0.000 0.943 148 K CB 0.451 32.633 32.500 -0.530 0.000 1.316 148 K HN 0.081 nan 8.250 nan 0.000 0.447 149 N N 2.862 121.421 118.700 -0.236 0.000 2.484 149 N HA -0.047 4.692 4.740 -0.000 0.000 0.295 149 N C 0.028 175.459 175.510 -0.132 0.000 1.240 149 N CA 0.357 53.328 53.050 -0.133 0.000 1.085 149 N CB -0.193 38.248 38.487 -0.077 0.000 1.465 149 N HN 0.499 nan 8.380 nan 0.000 0.496 150 Y N -0.803 119.497 120.300 0.001 0.000 2.497 150 Y HA -0.186 4.363 4.550 -0.001 0.000 0.292 150 Y C 2.085 177.986 175.900 0.001 0.000 1.137 150 Y CA 0.415 58.516 58.100 0.002 0.000 1.285 150 Y CB 0.161 38.623 38.460 0.003 0.000 0.991 150 Y HN 0.483 nan 8.280 nan 0.000 0.556 151 C N -0.290 119.083 119.300 0.121 0.000 2.435 151 C HA -0.098 4.362 4.460 -0.000 0.000 0.279 151 C C 1.921 176.938 174.990 0.044 0.000 1.321 151 C CA 0.771 59.832 59.018 0.071 0.000 1.752 151 C CB -1.264 26.504 27.740 0.047 0.000 1.959 151 C HN 0.527 nan 8.230 nan 0.000 0.500 152 S N 0.000 115.714 115.700 0.023 0.000 0.000 152 S HA 0.000 4.470 4.470 -0.000 0.000 0.000 152 S CA 0.000 58.204 58.200 0.007 0.000 0.000 152 S CB 0.000 63.190 63.200 -0.017 0.000 0.000 152 S HN 0.000 nan 8.310 nan 0.000 0.000