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 2zxx_1_D DATA FIRST_RESID 93 DATA SEQUENCE SQYWKEVAEQ RRKALYEALK ENEKLHKEIE QKDSEIARLR KENKDLAEVA DATA SEQUENCE EHVQYXAEVI ERLSN 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 93 S HA 0.000 nan 4.470 nan 0.000 0.327 93 S C 0.000 174.627 174.600 0.044 0.000 1.055 93 S CA 0.000 58.216 58.200 0.027 0.000 1.107 93 S CB 0.000 63.214 63.200 0.023 0.000 0.593 94 Q N 1.040 120.871 119.800 0.053 0.000 2.381 94 Q HA 0.469 4.807 4.340 -0.003 0.000 0.263 94 Q C -0.382 175.666 176.000 0.080 0.000 1.030 94 Q CA -0.427 55.423 55.803 0.079 0.000 0.772 94 Q CB 1.309 30.092 28.738 0.075 0.000 1.232 94 Q HN 0.696 nan 8.270 nan 0.000 0.476 95 Y N 2.513 122.766 120.300 -0.078 0.000 2.133 95 Y HA -0.201 4.347 4.550 -0.003 0.000 0.287 95 Y C 0.982 176.764 175.900 -0.196 0.000 1.134 95 Y CA 1.434 59.411 58.100 -0.205 0.000 1.133 95 Y CB 0.170 38.412 38.460 -0.363 0.000 0.987 95 Y HN 0.673 nan 8.280 nan 0.000 0.502 96 W N 1.177 122.443 121.300 -0.058 0.000 2.342 96 W HA -0.181 4.478 4.660 -0.003 0.000 0.297 96 W C 2.606 179.045 176.519 -0.133 0.000 1.213 96 W CA 1.524 58.778 57.345 -0.151 0.000 1.251 96 W CB -0.250 29.203 29.460 -0.011 0.000 1.136 96 W HN -0.002 nan 8.180 nan 0.000 0.526 97 K N 0.902 121.376 120.400 0.123 0.000 2.063 97 K HA -0.227 4.092 4.320 -0.003 0.000 0.208 97 K C 1.658 178.249 176.600 -0.014 0.000 1.048 97 K CA 1.854 58.174 56.287 0.055 0.000 0.928 97 K CB -0.168 32.361 32.500 0.048 0.000 0.713 97 K HN 0.190 nan 8.250 nan 0.000 0.442 98 E N -0.243 119.909 120.200 -0.079 0.000 2.107 98 E HA -0.129 4.219 4.350 -0.003 0.000 0.191 98 E C 1.972 178.481 176.600 -0.152 0.000 0.982 98 E CA 0.907 57.243 56.400 -0.105 0.000 0.809 98 E CB 0.181 29.813 29.700 -0.114 0.000 0.756 98 E HN 0.065 nan 8.360 nan 0.000 0.459 99 V N 1.256 121.005 119.914 -0.274 0.000 2.307 99 V HA -0.236 3.883 4.120 -0.003 0.000 0.245 99 V C 2.308 178.365 176.094 -0.062 0.000 1.045 99 V CA 1.792 63.942 62.300 -0.251 0.000 1.024 99 V CB -0.580 30.971 31.823 -0.453 0.000 0.651 99 V HN 0.321 nan 8.190 nan 0.000 0.449 100 A N -0.253 122.572 122.820 0.008 0.000 1.986 100 A HA -0.302 4.016 4.320 -0.003 0.000 0.220 100 A C 2.135 179.726 177.584 0.011 0.000 1.171 100 A CA 2.311 54.370 52.037 0.037 0.000 0.640 100 A CB -0.504 18.529 19.000 0.056 0.000 0.811 100 A HN 0.585 nan 8.150 nan 0.000 0.451 101 E N 0.080 120.274 120.200 -0.009 0.000 2.028 101 E HA -0.194 4.155 4.350 -0.003 0.000 0.191 101 E C 2.126 178.719 176.600 -0.012 0.000 0.988 101 E CA 1.842 58.234 56.400 -0.012 0.000 0.799 101 E CB -0.454 29.233 29.700 -0.022 0.000 0.755 101 E HN 0.709 nan 8.360 nan 0.000 0.447 102 Q N -0.201 119.585 119.800 -0.024 0.000 2.096 102 Q HA -0.193 4.146 4.340 -0.003 0.000 0.208 102 Q C 2.257 178.260 176.000 0.005 0.000 0.993 102 Q CA 1.994 57.787 55.803 -0.016 0.000 0.862 102 Q CB -0.209 28.512 28.738 -0.027 0.000 0.915 102 Q HN 0.174 nan 8.270 nan 0.000 0.416 103 R N 0.332 120.839 120.500 0.011 0.000 2.092 103 R HA -0.059 4.280 4.340 -0.003 0.000 0.231 103 R C 2.140 178.463 176.300 0.038 0.000 1.119 103 R CA 0.850 56.966 56.100 0.027 0.000 0.970 103 R CB -0.543 29.777 30.300 0.034 0.000 0.864 103 R HN 0.286 nan 8.270 nan 0.000 0.440 104 R N 1.638 122.160 120.500 0.037 0.000 2.103 104 R HA -0.150 4.189 4.340 -0.003 0.000 0.242 104 R C 2.050 178.402 176.300 0.085 0.000 1.142 104 R CA 1.723 57.858 56.100 0.057 0.000 0.960 104 R CB 0.020 30.345 30.300 0.041 0.000 0.858 104 R HN 0.228 nan 8.270 nan 0.000 0.439 105 K N -0.323 120.110 120.400 0.054 0.000 2.002 105 K HA -0.097 4.222 4.320 -0.003 0.000 0.209 105 K C 2.187 178.845 176.600 0.098 0.000 1.048 105 K CA 1.321 57.648 56.287 0.066 0.000 0.930 105 K CB -0.272 32.239 32.500 0.019 0.000 0.714 105 K HN 0.164 nan 8.250 nan 0.000 0.438 106 A N 1.962 124.820 122.820 0.063 0.000 1.892 106 A HA -0.218 4.101 4.320 -0.003 0.000 0.218 106 A C 2.189 179.814 177.584 0.068 0.000 1.188 106 A CA 1.534 53.605 52.037 0.057 0.000 0.631 106 A CB -0.739 18.284 19.000 0.038 0.000 0.822 106 A HN 0.239 nan 8.150 nan 0.000 0.447 107 L N -1.775 119.492 121.223 0.073 0.000 1.989 107 L HA -0.179 4.160 4.340 -0.003 0.000 0.211 107 L C 2.321 179.238 176.870 0.079 0.000 1.071 107 L CA 2.544 57.423 54.840 0.065 0.000 0.749 107 L CB -1.053 41.045 42.059 0.066 0.000 0.890 107 L HN 0.538 nan 8.230 nan 0.000 0.431 108 Y N 0.182 120.486 120.300 0.007 0.000 2.070 108 Y HA -0.311 4.237 4.550 -0.003 0.000 0.280 108 Y C 2.581 178.485 175.900 0.008 0.000 1.148 108 Y CA 2.083 60.187 58.100 0.007 0.000 1.125 108 Y CB -0.146 38.317 38.460 0.005 0.000 0.975 108 Y HN 0.249 nan 8.280 nan 0.000 0.492 109 E N 0.342 120.685 120.200 0.238 0.000 2.108 109 E HA -0.292 4.057 4.350 -0.003 0.000 0.203 109 E C 2.279 178.893 176.600 0.023 0.000 1.022 109 E CA 1.612 58.085 56.400 0.123 0.000 0.823 109 E CB -0.833 28.929 29.700 0.104 0.000 0.744 109 E HN 0.586 nan 8.360 nan 0.000 0.456 110 A N 0.186 123.014 122.820 0.014 0.000 1.897 110 A HA -0.080 4.238 4.320 -0.003 0.000 0.215 110 A C 2.381 179.940 177.584 -0.041 0.000 1.181 110 A CA 1.057 53.089 52.037 -0.009 0.000 0.620 110 A CB -0.570 18.431 19.000 0.002 0.000 0.821 110 A HN 0.242 nan 8.150 nan 0.000 0.443 111 L N -0.362 120.816 121.223 -0.076 0.000 2.012 111 L HA -0.250 4.089 4.340 -0.003 0.000 0.210 111 L C 2.657 179.451 176.870 -0.127 0.000 1.073 111 L CA 2.128 56.905 54.840 -0.106 0.000 0.748 111 L CB -0.606 41.359 42.059 -0.157 0.000 0.891 111 L HN 0.519 nan 8.230 nan 0.000 0.431 112 K N 0.644 120.929 120.400 -0.193 0.000 2.044 112 K HA -0.299 4.019 4.320 -0.003 0.000 0.210 112 K C 2.035 178.594 176.600 -0.067 0.000 1.049 112 K CA 2.209 58.405 56.287 -0.153 0.000 0.927 112 K CB -0.040 32.378 32.500 -0.137 0.000 0.713 112 K HN 0.138 nan 8.250 nan 0.000 0.443 113 E N 0.932 121.105 120.200 -0.046 0.000 2.110 113 E HA -0.219 4.129 4.350 -0.003 0.000 0.193 113 E C 1.808 178.387 176.600 -0.035 0.000 0.988 113 E CA 1.548 57.930 56.400 -0.031 0.000 0.804 113 E CB -0.280 29.405 29.700 -0.023 0.000 0.745 113 E HN 0.360 nan 8.360 nan 0.000 0.458 114 N N 0.294 118.976 118.700 -0.032 0.000 2.223 114 N HA -0.219 4.519 4.740 -0.003 0.000 0.185 114 N C 1.788 177.325 175.510 0.045 0.000 1.016 114 N CA 1.372 54.411 53.050 -0.019 0.000 0.863 114 N CB -0.057 38.437 38.487 0.012 0.000 0.983 114 N HN 0.365 nan 8.380 nan 0.000 0.429 115 E N 0.796 121.020 120.200 0.039 0.000 2.028 115 E HA -0.171 4.178 4.350 -0.003 0.000 0.190 115 E C 1.983 178.613 176.600 0.050 0.000 0.984 115 E CA 0.761 57.200 56.400 0.064 0.000 0.800 115 E CB 0.003 29.703 29.700 0.002 0.000 0.758 115 E HN 0.254 nan 8.360 nan 0.000 0.448 116 K N 0.576 120.981 120.400 0.009 0.000 2.032 116 K HA -0.212 4.107 4.320 -0.003 0.000 0.218 116 K C 2.226 178.824 176.600 -0.004 0.000 1.054 116 K CA 1.811 58.099 56.287 0.001 0.000 0.941 116 K CB -0.240 32.254 32.500 -0.010 0.000 0.720 116 K HN 0.156 nan 8.250 nan 0.000 0.449 117 L N -0.546 120.654 121.223 -0.038 0.000 2.083 117 L HA -0.209 4.129 4.340 -0.003 0.000 0.209 117 L C 2.348 179.170 176.870 -0.081 0.000 1.083 117 L CA 1.627 56.417 54.840 -0.083 0.000 0.752 117 L CB -0.592 41.377 42.059 -0.150 0.000 0.899 117 L HN 0.410 nan 8.230 nan 0.000 0.433 118 H N -0.638 118.423 119.070 -0.016 0.000 2.428 118 H HA -0.163 4.392 4.556 -0.002 0.000 0.296 118 H C 2.283 177.604 175.328 -0.012 0.000 1.062 118 H CA 1.187 57.227 56.048 -0.014 0.000 1.350 118 H CB 0.265 30.017 29.762 -0.017 0.000 1.403 118 H HN 0.101 nan 8.280 nan 0.000 0.533 119 K N 1.249 121.716 120.400 0.112 0.000 2.009 119 K HA -0.167 4.151 4.320 -0.003 0.000 0.210 119 K C 1.836 178.461 176.600 0.041 0.000 1.049 119 K CA 1.811 58.133 56.287 0.059 0.000 0.929 119 K CB 0.043 32.563 32.500 0.034 0.000 0.714 119 K HN 0.318 nan 8.250 nan 0.000 0.440 120 E N 0.086 120.302 120.200 0.026 0.000 2.118 120 E HA -0.185 4.163 4.350 -0.003 0.000 0.195 120 E C 2.065 178.674 176.600 0.016 0.000 0.992 120 E CA 1.488 57.896 56.400 0.012 0.000 0.804 120 E CB -0.183 29.515 29.700 -0.002 0.000 0.741 120 E HN 0.358 nan 8.360 nan 0.000 0.458 121 I N 1.288 121.873 120.570 0.024 0.000 2.264 121 I HA -0.270 3.898 4.170 -0.003 0.000 0.248 121 I C 2.706 178.845 176.117 0.036 0.000 1.111 121 I CA 1.189 62.506 61.300 0.029 0.000 1.382 121 I CB -0.236 37.791 38.000 0.045 0.000 1.060 121 I HN 0.189 nan 8.210 nan 0.000 0.418 122 E N 0.852 121.078 120.200 0.043 0.000 2.158 122 E HA -0.226 4.123 4.350 -0.003 0.000 0.191 122 E C 2.036 178.648 176.600 0.019 0.000 0.982 122 E CA 0.893 57.312 56.400 0.032 0.000 0.823 122 E CB 0.061 29.780 29.700 0.032 0.000 0.766 122 E HN 0.560 nan 8.360 nan 0.000 0.468 123 Q N 0.330 120.140 119.800 0.017 0.000 2.119 123 Q HA -0.085 4.254 4.340 -0.003 0.000 0.201 123 Q C 2.040 178.046 176.000 0.010 0.000 0.972 123 Q CA 1.348 57.158 55.803 0.011 0.000 0.847 123 Q CB 0.129 28.873 28.738 0.010 0.000 0.903 123 Q HN 0.145 nan 8.270 nan 0.000 0.433 124 K N 0.234 120.641 120.400 0.010 0.000 2.228 124 K HA -0.089 4.229 4.320 -0.003 0.000 0.202 124 K C 1.331 177.936 176.600 0.009 0.000 1.051 124 K CA 0.934 57.225 56.287 0.008 0.000 0.960 124 K CB 0.206 32.710 32.500 0.006 0.000 0.743 124 K HN 0.123 nan 8.250 nan 0.000 0.458 125 D N 0.357 120.764 120.400 0.012 0.000 2.144 125 D HA -0.094 4.545 4.640 -0.003 0.000 0.200 125 D C 1.902 178.207 176.300 0.009 0.000 0.978 125 D CA 1.402 55.409 54.000 0.012 0.000 0.833 125 D CB 0.039 40.848 40.800 0.016 0.000 0.961 125 D HN 0.168 nan 8.370 nan 0.000 0.470 126 S N -0.111 115.594 115.700 0.008 0.000 2.501 126 S HA -0.035 4.433 4.470 -0.003 0.000 0.220 126 S C 1.733 176.336 174.600 0.006 0.000 0.997 126 S CA 0.305 58.508 58.200 0.006 0.000 0.919 126 S CB 0.352 63.555 63.200 0.006 0.000 0.778 126 S HN -0.026 nan 8.310 nan 0.000 0.523 127 E N 2.271 122.475 120.200 0.006 0.000 2.107 127 E HA 0.035 4.384 4.350 -0.003 0.000 0.191 127 E C 1.713 178.316 176.600 0.005 0.000 0.982 127 E CA 1.111 57.514 56.400 0.005 0.000 0.809 127 E CB -0.502 29.201 29.700 0.005 0.000 0.756 127 E HN 0.610 nan 8.360 nan 0.000 0.459 128 I N 0.337 120.910 120.570 0.006 0.000 2.202 128 I HA -0.215 3.953 4.170 -0.003 0.000 0.242 128 I C 2.345 178.465 176.117 0.005 0.000 1.091 128 I CA 0.885 62.189 61.300 0.005 0.000 1.368 128 I CB -0.830 37.173 38.000 0.006 0.000 1.058 128 I HN 0.176 nan 8.210 nan 0.000 0.410 129 A N 1.481 124.304 122.820 0.005 0.000 1.859 129 A HA -0.291 4.027 4.320 -0.003 0.000 0.218 129 A C 2.423 180.010 177.584 0.005 0.000 1.209 129 A CA 2.112 54.152 52.037 0.005 0.000 0.639 129 A CB -0.950 18.052 19.000 0.005 0.000 0.835 129 A HN 0.310 nan 8.150 nan 0.000 0.450 130 R N -1.380 119.122 120.500 0.004 0.000 2.162 130 R HA -0.235 4.104 4.340 -0.003 0.000 0.245 130 R C 2.082 178.384 176.300 0.005 0.000 1.129 130 R CA 1.880 57.982 56.100 0.004 0.000 0.940 130 R CB -0.791 29.512 30.300 0.004 0.000 0.875 130 R HN 0.443 nan 8.270 nan 0.000 0.437 131 L N 0.250 121.476 121.223 0.005 0.000 1.994 131 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 131 L C 2.481 179.354 176.870 0.006 0.000 1.071 131 L CA 1.666 56.510 54.840 0.005 0.000 0.745 131 L CB -0.722 41.340 42.059 0.005 0.000 0.892 131 L HN 0.030 nan 8.230 nan 0.000 0.431 132 R N -0.087 120.417 120.500 0.006 0.000 2.113 132 R HA -0.248 4.090 4.340 -0.003 0.000 0.244 132 R C 2.253 178.557 176.300 0.006 0.000 1.142 132 R CA 1.894 57.998 56.100 0.006 0.000 0.953 132 R CB -0.302 30.002 30.300 0.005 0.000 0.860 132 R HN 0.246 nan 8.270 nan 0.000 0.438 133 K N 0.778 121.181 120.400 0.005 0.000 1.963 133 K HA -0.205 4.113 4.320 -0.003 0.000 0.216 133 K C 1.817 178.420 176.600 0.005 0.000 1.045 133 K CA 2.339 58.629 56.287 0.005 0.000 0.954 133 K CB -0.707 31.796 32.500 0.004 0.000 0.732 133 K HN 0.291 nan 8.250 nan 0.000 0.442 134 E N -0.002 120.201 120.200 0.005 0.000 2.172 134 E HA -0.396 3.952 4.350 -0.003 0.000 0.213 134 E C 1.886 178.490 176.600 0.007 0.000 1.051 134 E CA 2.170 58.574 56.400 0.006 0.000 0.860 134 E CB -0.469 29.235 29.700 0.006 0.000 0.755 134 E HN 0.527 nan 8.360 nan 0.000 0.462 135 N N -0.172 118.533 118.700 0.008 0.000 2.106 135 N HA -0.171 4.567 4.740 -0.003 0.000 0.188 135 N C 1.780 177.296 175.510 0.010 0.000 1.029 135 N CA 1.663 54.718 53.050 0.010 0.000 0.848 135 N CB -0.036 38.456 38.487 0.009 0.000 1.007 135 N HN -0.021 nan 8.380 nan 0.000 0.423 136 K N 0.837 121.242 120.400 0.008 0.000 2.032 136 K HA -0.106 4.212 4.320 -0.003 0.000 0.209 136 K C 0.908 177.512 176.600 0.008 0.000 1.048 136 K CA 1.515 57.807 56.287 0.008 0.000 0.927 136 K CB -0.353 32.150 32.500 0.006 0.000 0.712 136 K HN 0.297 nan 8.250 nan 0.000 0.441 137 D N -0.332 120.072 120.400 0.007 0.000 2.389 137 D HA -0.127 4.511 4.640 -0.003 0.000 0.221 137 D C 0.745 177.050 176.300 0.007 0.000 0.974 137 D CA 0.932 54.935 54.000 0.006 0.000 0.923 137 D CB 0.154 40.957 40.800 0.004 0.000 0.892 137 D HN 0.262 nan 8.370 nan 0.000 0.518 138 L N -0.896 120.334 121.223 0.011 0.000 3.135 138 L HA 0.329 4.667 4.340 -0.003 0.000 0.279 138 L C 1.979 178.861 176.870 0.020 0.000 1.200 138 L CA -0.103 54.745 54.840 0.015 0.000 1.016 138 L CB 0.349 42.418 42.059 0.016 0.000 1.391 138 L HN -0.168 nan 8.230 nan 0.000 0.588 139 A N 0.798 123.628 122.820 0.017 0.000 1.985 139 A HA -0.266 4.053 4.320 -0.003 0.000 0.223 139 A C 2.148 179.747 177.584 0.025 0.000 1.189 139 A CA 2.044 54.092 52.037 0.019 0.000 0.658 139 A CB -0.196 18.813 19.000 0.015 0.000 0.820 139 A HN 0.462 nan 8.150 nan 0.000 0.464 140 E N -0.776 119.437 120.200 0.022 0.000 2.047 140 E HA -0.110 4.239 4.350 -0.003 0.000 0.191 140 E C 2.030 178.656 176.600 0.043 0.000 0.987 140 E CA 1.246 57.660 56.400 0.024 0.000 0.799 140 E CB -0.902 28.804 29.700 0.010 0.000 0.752 140 E HN 0.404 nan 8.360 nan 0.000 0.449 141 V N 1.215 121.155 119.914 0.043 0.000 3.141 141 V HA -0.101 4.017 4.120 -0.003 0.000 0.265 141 V C 2.023 178.179 176.094 0.102 0.000 1.126 141 V CA 1.273 63.616 62.300 0.070 0.000 1.141 141 V CB -0.416 31.435 31.823 0.047 0.000 0.743 141 V HN 0.241 nan 8.190 nan 0.000 0.492 142 A N 0.076 122.939 122.820 0.071 0.000 1.872 142 A HA -0.200 4.119 4.320 -0.003 0.000 0.214 142 A C 2.106 179.735 177.584 0.074 0.000 1.187 142 A CA 1.541 53.615 52.037 0.062 0.000 0.614 142 A CB -0.584 18.440 19.000 0.041 0.000 0.826 142 A HN 0.707 nan 8.150 nan 0.000 0.442 143 E N -0.357 119.889 120.200 0.076 0.000 2.113 143 E HA -0.411 3.938 4.350 -0.003 0.000 0.210 143 E C 1.777 178.460 176.600 0.139 0.000 1.040 143 E CA 2.207 58.660 56.400 0.089 0.000 0.847 143 E CB -0.568 29.174 29.700 0.070 0.000 0.755 143 E HN 0.754 nan 8.360 nan 0.000 0.459 144 H N -0.472 118.636 119.070 0.063 0.000 2.489 144 H HA -0.061 4.494 4.556 -0.002 0.000 0.293 144 H C 1.647 177.060 175.328 0.141 0.000 1.066 144 H CA 1.716 57.825 56.048 0.101 0.000 1.305 144 H CB 0.157 29.950 29.762 0.051 0.000 1.386 144 H HN 0.180 nan 8.280 nan 0.000 0.551 145 V N -0.355 119.560 119.914 0.000 0.000 2.500 145 V HA -0.135 3.984 4.120 -0.003 0.000 0.243 145 V C 2.499 178.561 176.094 -0.054 0.000 1.039 145 V CA 1.339 63.599 62.300 -0.066 0.000 1.053 145 V CB -0.633 31.188 31.823 -0.003 0.000 0.695 145 V HN 0.374 nan 8.190 nan 0.000 0.463 146 Q N 0.457 120.257 119.800 0.000 0.000 2.045 146 Q HA -0.224 4.115 4.340 -0.003 0.000 0.206 146 Q C 1.359 177.354 176.000 -0.008 0.000 0.991 146 Q CA 1.850 57.655 55.803 0.002 0.000 0.851 146 Q CB -0.410 28.347 28.738 0.032 0.000 0.911 146 Q HN 0.697 nan 8.270 nan 0.000 0.418 150 E N 1.255 121.340 120.200 -0.193 0.000 2.114 150 E HA -0.213 4.136 4.350 -0.003 0.000 0.199 150 E C 1.693 178.166 176.600 -0.212 0.000 1.008 150 E CA 3.090 59.380 56.400 -0.184 0.000 0.810 150 E CB -0.479 29.111 29.700 -0.184 0.000 0.739 150 E HN 1.176 nan 8.360 nan 0.000 0.456 151 V N -0.492 119.229 119.914 -0.323 0.000 2.535 151 V HA -0.046 4.072 4.120 -0.003 0.000 0.246 151 V C 2.286 178.284 176.094 -0.159 0.000 1.045 151 V CA 1.171 63.314 62.300 -0.262 0.000 1.058 151 V CB -0.405 31.204 31.823 -0.357 0.000 0.689 151 V HN 0.365 nan 8.190 nan 0.000 0.461 152 I N 0.558 121.037 120.570 -0.152 0.000 2.286 152 I HA -0.151 4.017 4.170 -0.003 0.000 0.248 152 I C 2.858 178.931 176.117 -0.073 0.000 1.115 152 I CA 2.181 63.423 61.300 -0.096 0.000 1.392 152 I CB -0.482 37.467 38.000 -0.086 0.000 1.065 152 I HN 0.481 nan 8.210 nan 0.000 0.418 153 E N 1.773 121.926 120.200 -0.079 0.000 2.046 153 E HA -0.223 4.126 4.350 -0.003 0.000 0.190 153 E C 2.166 178.733 176.600 -0.055 0.000 0.982 153 E CA 1.120 57.485 56.400 -0.059 0.000 0.800 153 E CB -0.191 29.474 29.700 -0.058 0.000 0.756 153 E HN 0.306 nan 8.360 nan 0.000 0.449 154 R N 0.295 120.753 120.500 -0.069 0.000 2.377 154 R HA -0.041 4.298 4.340 -0.003 0.000 0.207 154 R C 1.705 177.977 176.300 -0.046 0.000 1.075 154 R CA 0.109 56.175 56.100 -0.057 0.000 1.035 154 R CB -0.070 30.188 30.300 -0.070 0.000 0.857 154 R HN 0.180 nan 8.270 nan 0.000 0.475 155 L N -0.220 120.974 121.223 -0.047 0.000 2.611 155 L HA 0.117 4.455 4.340 -0.003 0.000 0.229 155 L C 0.557 177.411 176.870 -0.026 0.000 1.137 155 L CA 1.062 55.881 54.840 -0.035 0.000 0.901 155 L CB 0.334 42.371 42.059 -0.037 0.000 1.098 155 L HN 0.087 nan 8.230 nan 0.000 0.456 156 S N -0.742 114.942 115.700 -0.026 0.000 2.741 156 S HA 0.054 4.523 4.470 -0.003 0.000 0.245 156 S C 0.712 175.302 174.600 -0.017 0.000 1.083 156 S CA -0.336 57.852 58.200 -0.020 0.000 0.873 156 S CB 0.315 63.503 63.200 -0.020 0.000 0.814 156 S HN 0.607 nan 8.310 nan 0.000 0.476 157 N N 0.000 118.688 118.700 -0.019 0.000 0.000 157 N HA 0.000 4.738 4.740 -0.003 0.000 0.000 157 N CA 0.000 53.040 53.050 -0.016 0.000 0.000 157 N CB 0.000 38.476 38.487 -0.018 0.000 0.000 157 N HN 0.000 nan 8.380 nan 0.000 0.000