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 1mdy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XKRKTTNADR RKAATMRERR RLSKVNEAFE TLKRSTSSNP NQRLPKVEIL DATA SEQUENCE RNAIRYIEGL QALLRD 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 E N 1.987 122.188 120.200 0.000 0.000 2.378 2 E HA 0.531 4.881 4.350 0.000 0.000 0.283 2 E C -1.845 174.755 176.600 0.000 0.000 0.979 2 E CA -0.690 55.710 56.400 0.000 0.000 0.795 2 E CB 2.241 31.941 29.700 0.000 0.000 1.221 2 E HN 0.686 nan 8.360 nan 0.000 0.428 103 R N 1.680 122.180 120.500 0.000 0.000 2.457 103 R HA 0.495 4.835 4.340 0.000 0.000 0.284 103 R C -0.077 176.223 176.300 0.000 0.000 1.024 103 R CA -0.344 55.756 56.100 0.000 0.000 1.025 103 R CB 1.584 31.885 30.300 0.001 0.000 1.063 103 R HN 0.714 nan 8.270 nan 0.000 0.493 104 K N 0.608 121.008 120.400 0.001 0.000 3.130 104 K HA 0.050 4.370 4.320 0.000 0.000 0.201 104 K C 0.125 176.725 176.600 0.001 0.000 1.858 104 K CA 0.141 56.428 56.287 0.001 0.000 1.442 104 K CB 0.636 33.136 32.500 0.000 0.000 2.171 104 K HN 0.538 nan 8.250 nan 0.000 0.617 105 T N 2.141 116.695 114.554 0.001 0.000 3.393 105 T HA -0.016 4.334 4.350 0.000 0.000 0.248 105 T C 1.020 175.720 174.700 0.001 0.000 0.992 105 T CA 0.821 62.922 62.100 0.001 0.000 0.929 105 T CB 0.094 68.963 68.868 0.001 0.000 1.065 105 T HN 0.492 nan 8.240 nan 0.000 0.597 106 T N -0.754 113.800 114.554 0.001 0.000 3.025 106 T HA -0.127 4.223 4.350 0.000 0.000 0.270 106 T C 1.811 176.512 174.700 0.001 0.000 1.126 106 T CA 0.936 63.036 62.100 0.001 0.000 1.105 106 T CB -0.241 68.627 68.868 0.001 0.000 0.884 106 T HN 0.185 nan 8.240 nan 0.000 0.522 107 N N 1.830 120.530 118.700 0.001 0.000 2.207 107 N HA 0.210 4.950 4.740 0.000 0.000 0.182 107 N C 1.919 177.430 175.510 0.001 0.000 1.020 107 N CA 1.223 54.274 53.050 0.001 0.000 0.858 107 N CB -0.587 37.901 38.487 0.001 0.000 0.991 107 N HN 0.568 nan 8.380 nan 0.000 0.427 108 A N -0.386 122.435 122.820 0.001 0.000 2.238 108 A HA 0.049 4.369 4.320 0.000 0.000 0.208 108 A C 1.146 178.731 177.584 0.001 0.000 1.177 108 A CA 0.704 52.742 52.037 0.001 0.000 0.804 108 A CB -0.027 18.974 19.000 0.001 0.000 0.823 108 A HN 0.154 nan 8.150 nan 0.000 0.482 109 D N -0.580 119.820 120.400 0.001 0.000 2.301 109 D HA 0.005 4.645 4.640 0.000 0.000 0.206 109 D C 1.839 178.140 176.300 0.001 0.000 0.979 109 D CA 0.370 54.371 54.000 0.001 0.000 0.874 109 D CB -0.081 40.720 40.800 0.001 0.000 0.968 109 D HN 0.207 nan 8.370 nan 0.000 0.510 110 R N 0.612 121.113 120.500 0.001 0.000 2.236 110 R HA 0.097 4.437 4.340 0.000 0.000 0.208 110 R C 2.009 178.310 176.300 0.002 0.000 1.036 110 R CA 0.153 56.254 56.100 0.002 0.000 1.001 110 R CB 0.189 30.490 30.300 0.002 0.000 0.896 110 R HN 0.033 nan 8.270 nan 0.000 0.464 111 R N 1.432 121.933 120.500 0.002 0.000 2.052 111 R HA -0.013 4.327 4.340 0.000 0.000 0.224 111 R C 2.002 178.303 176.300 0.002 0.000 1.149 111 R CA 1.256 57.358 56.100 0.002 0.000 0.962 111 R CB -0.337 29.964 30.300 0.002 0.000 0.856 111 R HN 0.062 nan 8.270 nan 0.000 0.433 112 K N 0.087 120.488 120.400 0.002 0.000 2.044 112 K HA -0.153 4.167 4.320 0.000 0.000 0.210 112 K C 1.870 178.471 176.600 0.002 0.000 1.049 112 K CA 1.861 58.149 56.287 0.002 0.000 0.927 112 K CB -0.177 32.324 32.500 0.002 0.000 0.713 112 K HN 0.169 nan 8.250 nan 0.000 0.443 113 A N 0.852 123.673 122.820 0.002 0.000 1.902 113 A HA -0.094 4.226 4.320 0.000 0.000 0.217 113 A C 2.320 179.906 177.584 0.003 0.000 1.181 113 A CA 1.905 53.944 52.037 0.002 0.000 0.623 113 A CB -0.843 18.158 19.000 0.002 0.000 0.818 113 A HN 0.508 nan 8.150 nan 0.000 0.443 114 A N -1.353 121.469 122.820 0.003 0.000 2.070 114 A HA -0.029 4.291 4.320 0.000 0.000 0.220 114 A C 2.174 179.761 177.584 0.004 0.000 1.159 114 A CA 2.088 54.127 52.037 0.004 0.000 0.656 114 A CB -0.897 18.105 19.000 0.003 0.000 0.800 114 A HN 0.424 nan 8.150 nan 0.000 0.453 115 T N -0.512 114.044 114.554 0.004 0.000 3.014 115 T HA -0.003 4.347 4.350 0.000 0.000 0.263 115 T C 1.881 176.584 174.700 0.005 0.000 1.078 115 T CA 0.996 63.099 62.100 0.004 0.000 1.135 115 T CB -0.147 68.723 68.868 0.004 0.000 0.895 115 T HN 0.243 nan 8.240 nan 0.000 0.480 116 M N 1.248 120.851 119.600 0.004 0.000 2.175 116 M HA 0.084 4.564 4.480 0.000 0.000 0.264 116 M C 2.190 178.494 176.300 0.005 0.000 1.063 116 M CA 1.334 56.636 55.300 0.004 0.000 1.119 116 M CB -0.796 31.806 32.600 0.004 0.000 1.377 116 M HN 0.198 nan 8.290 nan 0.000 0.415 117 R N -0.504 119.999 120.500 0.005 0.000 2.090 117 R HA -0.148 4.192 4.340 0.000 0.000 0.228 117 R C 2.068 178.373 176.300 0.008 0.000 1.110 117 R CA 1.258 57.362 56.100 0.006 0.000 0.973 117 R CB -0.396 29.907 30.300 0.005 0.000 0.869 117 R HN 0.279 nan 8.270 nan 0.000 0.440 118 E N 1.789 121.993 120.200 0.008 0.000 2.058 118 E HA -0.217 4.133 4.350 0.000 0.000 0.194 118 E C 2.013 178.621 176.600 0.013 0.000 0.997 118 E CA 1.517 57.924 56.400 0.010 0.000 0.801 118 E CB -0.161 29.544 29.700 0.010 0.000 0.746 118 E HN 0.182 nan 8.360 nan 0.000 0.450 119 R N 0.302 120.809 120.500 0.011 0.000 2.096 119 R HA -0.125 4.216 4.340 0.000 0.000 0.235 119 R C 2.170 178.478 176.300 0.013 0.000 1.127 119 R CA 1.564 57.671 56.100 0.012 0.000 0.968 119 R CB -0.199 30.106 30.300 0.009 0.000 0.861 119 R HN 0.148 nan 8.270 nan 0.000 0.440 120 R N -0.107 120.400 120.500 0.011 0.000 2.093 120 R HA -0.015 4.325 4.340 0.000 0.000 0.224 120 R C 2.563 178.871 176.300 0.014 0.000 1.101 120 R CA 1.042 57.149 56.100 0.011 0.000 0.979 120 R CB -0.354 29.951 30.300 0.008 0.000 0.877 120 R HN 0.235 nan 8.270 nan 0.000 0.441 121 R N 0.921 121.429 120.500 0.014 0.000 2.073 121 R HA -0.105 4.235 4.340 0.000 0.000 0.234 121 R C 2.212 178.526 176.300 0.024 0.000 1.134 121 R CA 1.136 57.245 56.100 0.015 0.000 0.952 121 R CB -0.182 30.127 30.300 0.014 0.000 0.850 121 R HN 0.161 nan 8.270 nan 0.000 0.433 122 L N 0.458 121.699 121.223 0.030 0.000 2.017 122 L HA -0.150 4.190 4.340 0.000 0.000 0.208 122 L C 2.298 179.200 176.870 0.053 0.000 1.073 122 L CA 1.896 56.764 54.840 0.046 0.000 0.745 122 L CB -1.029 41.053 42.059 0.039 0.000 0.894 122 L HN 0.267 nan 8.230 nan 0.000 0.432 123 S N -0.589 115.133 115.700 0.037 0.000 2.402 123 S HA -0.186 4.284 4.470 0.000 0.000 0.233 123 S C 1.848 176.470 174.600 0.037 0.000 1.030 123 S CA 1.216 59.438 58.200 0.036 0.000 1.003 123 S CB 0.003 63.217 63.200 0.023 0.000 0.813 123 S HN 0.372 nan 8.310 nan 0.000 0.477 124 K N 0.534 120.951 120.400 0.028 0.000 2.186 124 K HA 0.149 4.469 4.320 0.000 0.000 0.202 124 K C 2.064 178.673 176.600 0.015 0.000 1.052 124 K CA 0.672 56.968 56.287 0.016 0.000 0.965 124 K CB -0.773 31.729 32.500 0.005 0.000 0.746 124 K HN 0.322 nan 8.250 nan 0.000 0.457 125 V N 2.621 122.555 119.914 0.034 0.000 2.427 125 V HA -0.216 3.904 4.120 0.000 0.000 0.248 125 V C 1.824 177.986 176.094 0.114 0.000 1.051 125 V CA 1.537 63.855 62.300 0.031 0.000 1.048 125 V CB -0.501 31.373 31.823 0.084 0.000 0.666 125 V HN 0.282 nan 8.190 nan 0.000 0.456 126 N N -0.038 118.771 118.700 0.182 0.000 2.142 126 N HA -0.131 4.609 4.740 0.000 0.000 0.186 126 N C 1.822 177.427 175.510 0.159 0.000 1.023 126 N CA 1.026 54.226 53.050 0.250 0.000 0.852 126 N CB -0.328 38.242 38.487 0.139 0.000 0.998 126 N HN 0.459 nan 8.380 nan 0.000 0.424 127 E N 1.010 121.255 120.200 0.075 0.000 2.147 127 E HA -0.166 4.184 4.350 0.000 0.000 0.199 127 E C 1.762 178.374 176.600 0.021 0.000 1.005 127 E CA 1.100 57.523 56.400 0.039 0.000 0.810 127 E CB -0.174 29.536 29.700 0.016 0.000 0.736 127 E HN 0.370 nan 8.360 nan 0.000 0.460 128 A N 0.355 123.163 122.820 -0.020 0.000 1.897 128 A HA -0.106 4.214 4.320 0.000 0.000 0.215 128 A C 1.961 179.484 177.584 -0.102 0.000 1.181 128 A CA 0.750 52.727 52.037 -0.099 0.000 0.620 128 A CB -0.688 18.194 19.000 -0.197 0.000 0.821 128 A HN 0.132 nan 8.150 nan 0.000 0.443 129 F N 0.282 120.226 119.950 -0.011 0.000 2.202 129 F HA -0.133 4.394 4.527 -0.000 0.000 0.301 129 F C 2.420 178.209 175.800 -0.019 0.000 1.082 129 F CA 1.764 59.756 58.000 -0.013 0.000 1.313 129 F CB -0.104 38.890 39.000 -0.011 0.000 1.024 129 F HN 0.349 nan 8.300 nan 0.000 0.495 130 E N -0.684 119.609 120.200 0.154 0.000 2.122 130 E HA -0.111 4.239 4.350 0.000 0.000 0.190 130 E C 1.968 178.586 176.600 0.031 0.000 0.977 130 E CA 1.269 57.716 56.400 0.079 0.000 0.820 130 E CB 0.043 29.777 29.700 0.057 0.000 0.770 130 E HN 0.271 nan 8.360 nan 0.000 0.462 131 T N 1.490 116.052 114.554 0.014 0.000 2.951 131 T HA -0.118 4.232 4.350 0.000 0.000 0.268 131 T C 1.658 176.346 174.700 -0.022 0.000 1.073 131 T CA 0.508 62.602 62.100 -0.009 0.000 1.134 131 T CB -0.044 68.814 68.868 -0.017 0.000 0.884 131 T HN 0.076 nan 8.240 nan 0.000 0.479 132 L N 1.068 122.279 121.223 -0.019 0.000 2.313 132 L HA 0.251 4.591 4.340 0.000 0.000 0.214 132 L C 2.111 178.959 176.870 -0.037 0.000 1.119 132 L CA 1.573 56.395 54.840 -0.030 0.000 0.809 132 L CB -0.428 41.615 42.059 -0.027 0.000 0.933 132 L HN 0.025 nan 8.230 nan 0.000 0.449 133 K N -0.511 119.884 120.400 -0.008 0.000 2.044 133 K HA -0.083 4.237 4.320 0.000 0.000 0.204 133 K C 2.073 178.636 176.600 -0.061 0.000 1.049 133 K CA 0.836 57.109 56.287 -0.024 0.000 0.945 133 K CB -0.061 32.446 32.500 0.012 0.000 0.724 133 K HN 0.228 nan 8.250 nan 0.000 0.440 134 R N 0.205 120.679 120.500 -0.043 0.000 2.341 134 R HA -0.021 4.319 4.340 0.000 0.000 0.213 134 R C 1.616 177.869 176.300 -0.077 0.000 1.082 134 R CA 0.714 56.785 56.100 -0.049 0.000 1.017 134 R CB 0.129 30.413 30.300 -0.026 0.000 0.860 134 R HN 0.162 nan 8.270 nan 0.000 0.473 135 S N -1.132 114.499 115.700 -0.114 0.000 2.694 135 S HA 0.024 4.494 4.470 0.000 0.000 0.225 135 S C 1.673 176.031 174.600 -0.404 0.000 1.012 135 S CA 0.389 58.491 58.200 -0.162 0.000 0.896 135 S CB 0.113 63.254 63.200 -0.098 0.000 0.838 135 S HN 0.195 nan 8.310 nan 0.000 0.604 136 T N 2.620 116.894 114.554 -0.466 0.000 2.502 136 T HA -0.076 4.274 4.350 0.000 0.000 0.258 136 T C 1.322 175.605 174.700 -0.694 0.000 1.146 136 T CA 1.466 63.066 62.100 -0.835 0.000 1.208 136 T CB -0.598 68.059 68.868 -0.352 0.000 0.864 136 T HN 0.420 nan 8.240 nan 0.000 0.402 137 S N 0.643 116.160 115.700 -0.305 0.000 2.572 137 S HA 0.034 4.504 4.470 0.000 0.000 0.262 137 S C 1.353 175.872 174.600 -0.135 0.000 1.375 137 S CA 0.212 58.315 58.200 -0.162 0.000 0.996 137 S CB 0.392 63.541 63.200 -0.085 0.000 0.892 137 S HN 0.575 nan 8.310 nan 0.000 0.562 138 S N 0.850 116.514 115.700 -0.059 0.000 2.604 138 S HA 0.187 4.657 4.470 0.000 0.000 0.235 138 S C 0.333 174.922 174.600 -0.018 0.000 1.043 138 S CA -0.341 57.842 58.200 -0.028 0.000 0.997 138 S CB -0.524 62.681 63.200 0.008 0.000 0.956 138 S HN 0.803 nan 8.310 nan 0.000 0.535 139 N N 3.094 121.782 118.700 -0.019 0.000 2.645 139 N HA 0.249 4.989 4.740 0.000 0.000 0.233 139 N C -1.719 173.780 175.510 -0.018 0.000 1.058 139 N CA -1.719 51.323 53.050 -0.013 0.000 0.942 139 N CB 1.432 39.914 38.487 -0.008 0.000 1.210 139 N HN 0.155 nan 8.380 nan 0.000 0.512 140 P HA -0.006 nan 4.420 nan 0.000 0.221 140 P C 0.260 177.553 177.300 -0.012 0.000 1.155 140 P CA 0.872 63.961 63.100 -0.017 0.000 0.812 140 P CB 0.298 31.988 31.700 -0.016 0.000 0.801 141 N N -0.566 118.129 118.700 -0.009 0.000 2.443 141 N HA -0.113 4.627 4.740 0.000 0.000 0.184 141 N C 1.460 176.966 175.510 -0.007 0.000 1.037 141 N CA 0.727 53.773 53.050 -0.007 0.000 0.896 141 N CB -0.488 37.996 38.487 -0.005 0.000 0.959 141 N HN 0.394 nan 8.380 nan 0.000 0.442 142 Q N 0.216 120.011 119.800 -0.009 0.000 2.306 142 Q HA 0.274 4.614 4.340 0.000 0.000 0.175 142 Q C -0.039 175.955 176.000 -0.011 0.000 1.107 142 Q CA -0.198 55.600 55.803 -0.010 0.000 1.170 142 Q CB 0.570 29.302 28.738 -0.010 0.000 1.376 142 Q HN 0.033 nan 8.270 nan 0.000 0.618 143 R N 1.033 121.525 120.500 -0.013 0.000 2.924 143 R HA 0.190 4.530 4.340 0.000 0.000 0.233 143 R C -1.622 174.665 176.300 -0.023 0.000 1.685 143 R CA -0.218 55.872 56.100 -0.017 0.000 1.462 143 R CB 0.225 30.515 30.300 -0.017 0.000 1.542 143 R HN 0.449 nan 8.270 nan 0.000 0.667 144 L N 3.468 124.678 121.223 -0.021 0.000 2.456 144 L HA 0.346 4.686 4.340 0.000 0.000 0.272 144 L C -1.912 174.933 176.870 -0.042 0.000 1.189 144 L CA -0.873 53.952 54.840 -0.025 0.000 0.846 144 L CB 0.378 42.427 42.059 -0.016 0.000 1.111 144 L HN 0.300 nan 8.230 nan 0.000 0.475 145 P HA 0.088 nan 4.420 nan 0.000 0.272 145 P C -0.121 177.113 177.300 -0.110 0.000 1.223 145 P CA -0.365 62.683 63.100 -0.085 0.000 0.784 145 P CB 0.762 32.421 31.700 -0.068 0.000 0.923 146 K N 0.732 121.003 120.400 -0.216 0.000 2.013 146 K HA -0.192 4.128 4.320 0.000 0.000 0.225 146 K C 1.821 178.356 176.600 -0.108 0.000 1.056 146 K CA 1.931 58.018 56.287 -0.333 0.000 0.971 146 K CB -1.183 30.951 32.500 -0.610 0.000 0.731 146 K HN 0.173 nan 8.250 nan 0.000 0.450 147 V N 1.904 121.774 119.914 -0.073 0.000 2.453 147 V HA -0.254 3.866 4.120 0.000 0.000 0.252 147 V C 2.115 178.220 176.094 0.018 0.000 1.068 147 V CA 1.881 64.180 62.300 -0.002 0.000 1.070 147 V CB -0.286 31.532 31.823 -0.009 0.000 0.664 147 V HN 0.320 nan 8.190 nan 0.000 0.461 148 E N -0.023 120.177 120.200 -0.000 0.000 2.046 148 E HA -0.116 4.234 4.350 0.000 0.000 0.190 148 E C 2.143 178.760 176.600 0.030 0.000 0.982 148 E CA 1.694 58.100 56.400 0.011 0.000 0.800 148 E CB -0.348 29.350 29.700 -0.003 0.000 0.756 148 E HN 0.654 nan 8.360 nan 0.000 0.449 149 I N 1.148 121.741 120.570 0.038 0.000 2.194 149 I HA -0.311 3.859 4.170 0.000 0.000 0.246 149 I C 2.490 178.664 176.117 0.095 0.000 1.093 149 I CA 1.062 62.404 61.300 0.071 0.000 1.355 149 I CB -0.390 37.688 38.000 0.131 0.000 1.046 149 I HN 0.071 nan 8.210 nan 0.000 0.413 150 L N 0.086 121.383 121.223 0.123 0.000 2.046 150 L HA -0.201 4.139 4.340 0.000 0.000 0.208 150 L C 2.714 179.628 176.870 0.073 0.000 1.077 150 L CA 1.504 56.413 54.840 0.115 0.000 0.747 150 L CB -0.505 41.634 42.059 0.134 0.000 0.896 150 L HN 0.209 nan 8.230 nan 0.000 0.432 151 R N -0.845 119.690 120.500 0.059 0.000 2.161 151 R HA -0.038 4.302 4.340 0.000 0.000 0.213 151 R C 1.974 178.306 176.300 0.054 0.000 1.055 151 R CA 0.502 56.631 56.100 0.049 0.000 0.996 151 R CB -0.182 30.140 30.300 0.037 0.000 0.901 151 R HN 0.292 nan 8.270 nan 0.000 0.456 152 N N 1.198 119.929 118.700 0.052 0.000 2.142 152 N HA -0.098 4.642 4.740 0.000 0.000 0.186 152 N C 1.544 177.106 175.510 0.087 0.000 1.023 152 N CA 1.516 54.599 53.050 0.055 0.000 0.852 152 N CB -0.130 38.372 38.487 0.026 0.000 0.998 152 N HN 0.195 nan 8.380 nan 0.000 0.424 153 A N 0.284 123.148 122.820 0.074 0.000 1.968 153 A HA 0.024 4.344 4.320 0.000 0.000 0.217 153 A C 2.188 179.843 177.584 0.118 0.000 1.169 153 A CA 0.680 52.777 52.037 0.100 0.000 0.638 153 A CB -0.480 18.557 19.000 0.060 0.000 0.812 153 A HN 0.263 nan 8.150 nan 0.000 0.446 154 I N -1.297 119.322 120.570 0.083 0.000 2.546 154 I HA -0.178 3.992 4.170 0.000 0.000 0.255 154 I C 2.711 178.868 176.117 0.067 0.000 1.163 154 I CA 1.012 62.350 61.300 0.064 0.000 1.457 154 I CB -0.226 37.802 38.000 0.047 0.000 1.092 154 I HN 0.243 nan 8.210 nan 0.000 0.434 155 R N -0.419 120.131 120.500 0.084 0.000 2.066 155 R HA -0.125 4.215 4.340 0.000 0.000 0.224 155 R C 2.395 178.756 176.300 0.102 0.000 1.122 155 R CA 1.111 57.258 56.100 0.078 0.000 0.974 155 R CB -0.406 29.941 30.300 0.078 0.000 0.871 155 R HN 0.191 nan 8.270 nan 0.000 0.435 156 Y N 1.441 121.747 120.300 0.010 0.000 2.151 156 Y HA -0.263 4.287 4.550 0.000 0.000 0.284 156 Y C 1.847 177.751 175.900 0.006 0.000 1.166 156 Y CA 1.533 59.638 58.100 0.008 0.000 1.163 156 Y CB -0.216 38.250 38.460 0.009 0.000 0.974 156 Y HN 0.004 nan 8.280 nan 0.000 0.511 157 I N -0.102 120.508 120.570 0.066 0.000 2.113 157 I HA -0.318 3.852 4.170 0.000 0.000 0.238 157 I C 2.438 178.519 176.117 -0.060 0.000 1.070 157 I CA 1.747 63.039 61.300 -0.012 0.000 1.332 157 I CB -0.478 37.545 38.000 0.039 0.000 1.044 157 I HN 0.192 nan 8.210 nan 0.000 0.402 158 E N 0.670 120.854 120.200 -0.026 0.000 2.147 158 E HA -0.251 4.099 4.350 0.000 0.000 0.199 158 E C 2.155 178.718 176.600 -0.061 0.000 1.005 158 E CA 1.561 57.942 56.400 -0.031 0.000 0.810 158 E CB -0.495 29.198 29.700 -0.011 0.000 0.736 158 E HN 0.672 nan 8.360 nan 0.000 0.460 159 G N 1.191 109.935 108.800 -0.092 0.000 2.453 159 G HA2 -0.229 3.731 3.960 0.000 0.000 0.215 159 G HA3 -0.229 3.731 3.960 0.000 0.000 0.215 159 G C 1.573 176.376 174.900 -0.161 0.000 1.201 159 G CA 0.636 45.660 45.100 -0.127 0.000 0.784 159 G HN 0.120 nan 8.290 nan 0.000 0.545 160 L N 0.222 121.300 121.223 -0.243 0.000 2.291 160 L HA 0.071 4.411 4.340 0.000 0.000 0.214 160 L C 2.721 179.523 176.870 -0.114 0.000 1.120 160 L CA 1.094 55.812 54.840 -0.204 0.000 0.799 160 L CB -0.438 41.462 42.059 -0.264 0.000 0.925 160 L HN 0.207 nan 8.230 nan 0.000 0.446 161 Q N 0.047 119.792 119.800 -0.092 0.000 1.993 161 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 161 Q C 2.385 178.357 176.000 -0.047 0.000 0.984 161 Q CA 2.133 57.904 55.803 -0.055 0.000 0.837 161 Q CB -0.349 28.364 28.738 -0.040 0.000 0.902 161 Q HN 0.442 nan 8.270 nan 0.000 0.423 162 A N 0.070 122.861 122.820 -0.048 0.000 1.933 162 A HA -0.151 4.169 4.320 0.000 0.000 0.218 162 A C 1.939 179.499 177.584 -0.039 0.000 1.175 162 A CA 1.303 53.317 52.037 -0.037 0.000 0.628 162 A CB -0.861 18.118 19.000 -0.035 0.000 0.814 162 A HN 0.472 nan 8.150 nan 0.000 0.444 163 L N -1.071 120.120 121.223 -0.054 0.000 2.784 163 L HA 0.083 4.423 4.340 0.000 0.000 0.247 163 L C 0.905 177.750 176.870 -0.041 0.000 1.162 163 L CA 0.832 55.641 54.840 -0.052 0.000 0.881 163 L CB -0.023 41.991 42.059 -0.075 0.000 1.032 163 L HN 0.422 nan 8.230 nan 0.000 0.446 164 L N -1.341 119.861 121.223 -0.036 0.000 3.759 164 L HA 0.190 4.530 4.340 0.000 0.000 0.355 164 L C 0.475 177.332 176.870 -0.021 0.000 1.271 164 L CA -0.387 54.437 54.840 -0.027 0.000 1.142 164 L CB 0.297 42.339 42.059 -0.028 0.000 1.474 164 L HN 0.000 nan 8.230 nan 0.000 0.624 165 R N 2.569 123.057 120.500 -0.021 0.000 2.413 165 R HA 0.149 4.489 4.340 0.000 0.000 0.333 165 R C -1.234 175.058 176.300 -0.014 0.000 1.074 165 R CA 0.881 56.971 56.100 -0.017 0.000 0.982 165 R CB -0.445 29.845 30.300 -0.016 0.000 0.981 165 R HN 0.393 nan 8.270 nan 0.000 0.452 166 D N 0.000 120.393 120.400 -0.012 0.000 6.856 166 D HA 0.000 4.640 4.640 0.000 0.000 0.175 166 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 166 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 166 D HN 0.000 nan 8.370 nan 0.000 0.683