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 2f60_1_K DATA FIRST_RESID 121 DATA SEQUENCE EHIPGTLRFR LSPAARNILE KHSLDASQGT ATGPRGIFTK EDALKLVQLK DATA SEQUENCE QTGKILEHHH 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 121 E HA 0.000 nan 4.350 nan 0.000 0.291 121 E C 0.000 176.343 176.600 -0.428 0.000 1.382 121 E CA 0.000 56.179 56.400 -0.368 0.000 0.976 121 E CB 0.000 29.339 29.700 -0.601 0.000 0.812 122 H N 0.251 119.341 119.070 0.033 0.000 2.771 122 H HA 0.437 4.991 4.556 -0.004 0.000 0.367 122 H C 0.007 175.355 175.328 0.033 0.000 1.172 122 H CA -0.631 55.440 56.048 0.038 0.000 1.186 122 H CB 1.267 31.061 29.762 0.053 0.000 1.790 122 H HN 0.003 nan 8.280 nan 0.000 0.556 123 I N 2.844 123.513 120.570 0.166 0.000 2.648 123 I HA 0.033 4.201 4.170 -0.002 0.000 0.284 123 I C -1.916 174.264 176.117 0.105 0.000 1.153 123 I CA -1.423 59.935 61.300 0.097 0.000 1.426 123 I CB 0.260 38.301 38.000 0.068 0.000 1.381 123 I HN 0.177 nan 8.210 nan 0.000 0.571 124 P HA 0.030 nan 4.420 nan 0.000 0.266 124 P C 0.689 178.035 177.300 0.077 0.000 1.195 124 P CA 0.501 63.644 63.100 0.073 0.000 0.768 124 P CB 0.555 32.284 31.700 0.050 0.000 0.838 125 G N 1.795 110.642 108.800 0.078 0.000 2.162 125 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.260 125 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.260 125 G C 0.770 175.766 174.900 0.160 0.000 0.976 125 G CA 0.696 45.852 45.100 0.092 0.000 0.655 125 G HN 0.666 nan 8.290 nan 0.000 0.533 126 T N -2.101 112.543 114.554 0.150 0.000 3.086 126 T HA 0.381 4.730 4.350 -0.002 0.000 0.250 126 T C 2.147 176.936 174.700 0.149 0.000 1.074 126 T CA 0.966 63.203 62.100 0.228 0.000 0.988 126 T CB 0.286 69.245 68.868 0.151 0.000 0.988 126 T HN 0.587 nan 8.240 nan 0.000 0.530 127 L N 2.746 123.991 121.223 0.036 0.000 2.042 127 L HA 0.000 4.339 4.340 -0.002 0.000 0.210 127 L C 2.684 179.480 176.870 -0.122 0.000 1.076 127 L CA 1.927 56.731 54.840 -0.060 0.000 0.749 127 L CB -0.643 41.359 42.059 -0.095 0.000 0.893 127 L HN 0.401 nan 8.230 nan 0.000 0.432 128 R N -1.660 118.725 120.500 -0.190 0.000 2.241 128 R HA -0.175 4.164 4.340 -0.002 0.000 0.224 128 R C 1.500 177.492 176.300 -0.513 0.000 1.101 128 R CA 1.753 57.631 56.100 -0.371 0.000 0.995 128 R CB -0.669 29.348 30.300 -0.472 0.000 0.870 128 R HN 0.381 nan 8.270 nan 0.000 0.463 129 F N 0.409 120.333 119.950 -0.043 0.000 2.746 129 F HA 0.327 4.854 4.527 -0.001 0.000 0.297 129 F C 1.848 177.633 175.800 -0.025 0.000 1.113 129 F CA 0.079 58.062 58.000 -0.028 0.000 1.367 129 F CB 0.323 39.311 39.000 -0.019 0.000 1.111 129 F HN -0.124 nan 8.300 nan 0.000 0.590 130 R N -0.032 120.514 120.500 0.076 0.000 2.334 130 R HA 0.236 4.575 4.340 -0.002 0.000 0.216 130 R C 0.141 176.471 176.300 0.050 0.000 0.905 130 R CA -0.056 56.074 56.100 0.050 0.000 1.064 130 R CB 0.180 30.474 30.300 -0.009 0.000 1.046 130 R HN 0.175 nan 8.270 nan 0.000 0.508 131 L N 2.824 124.044 121.223 -0.006 0.000 2.418 131 L HA 0.065 4.404 4.340 -0.002 0.000 0.274 131 L C 0.738 177.636 176.870 0.046 0.000 1.135 131 L CA -0.189 54.655 54.840 0.007 0.000 0.870 131 L CB 0.822 42.815 42.059 -0.110 0.000 1.154 131 L HN 0.168 nan 8.230 nan 0.000 0.462 132 S N 3.299 119.060 115.700 0.102 0.000 2.579 132 S HA 0.171 4.640 4.470 -0.002 0.000 0.275 132 S C -1.853 172.777 174.600 0.050 0.000 1.345 132 S CA -1.116 57.126 58.200 0.070 0.000 1.031 132 S CB 0.979 64.225 63.200 0.077 0.000 0.892 132 S HN 0.405 nan 8.310 nan 0.000 0.529 133 P HA -0.027 nan 4.420 nan 0.000 0.217 133 P C 1.556 178.875 177.300 0.030 0.000 1.150 133 P CA 1.752 64.864 63.100 0.021 0.000 0.832 133 P CB -0.201 31.509 31.700 0.017 0.000 0.787 134 A N 0.004 122.849 122.820 0.041 0.000 1.902 134 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 134 A C 2.303 179.929 177.584 0.071 0.000 1.181 134 A CA 2.031 54.096 52.037 0.047 0.000 0.623 134 A CB -1.572 17.454 19.000 0.043 0.000 0.818 134 A HN 0.188 nan 8.150 nan 0.000 0.443 135 A N -0.335 122.546 122.820 0.101 0.000 1.898 135 A HA -0.151 4.168 4.320 -0.002 0.000 0.216 135 A C 2.230 179.871 177.584 0.095 0.000 1.181 135 A CA 1.716 53.848 52.037 0.158 0.000 0.620 135 A CB -0.521 18.678 19.000 0.331 0.000 0.819 135 A HN 0.550 nan 8.150 nan 0.000 0.442 136 R N 0.120 120.643 120.500 0.038 0.000 2.096 136 R HA -0.209 4.130 4.340 -0.002 0.000 0.240 136 R C 2.280 178.584 176.300 0.007 0.000 1.139 136 R CA 1.939 58.034 56.100 -0.009 0.000 0.952 136 R CB -0.467 29.817 30.300 -0.026 0.000 0.854 136 R HN 0.749 nan 8.270 nan 0.000 0.436 137 N N 0.381 119.093 118.700 0.019 0.000 2.104 137 N HA -0.188 4.551 4.740 -0.002 0.000 0.190 137 N C 1.897 177.430 175.510 0.038 0.000 1.024 137 N CA 1.675 54.735 53.050 0.017 0.000 0.853 137 N CB -0.071 38.428 38.487 0.020 0.000 1.008 137 N HN 0.281 nan 8.380 nan 0.000 0.424 138 I N 1.124 121.741 120.570 0.079 0.000 2.252 138 I HA -0.259 3.909 4.170 -0.002 0.000 0.245 138 I C 2.234 178.454 176.117 0.171 0.000 1.102 138 I CA 0.753 62.145 61.300 0.153 0.000 1.385 138 I CB -0.178 37.915 38.000 0.155 0.000 1.064 138 I HN 0.154 nan 8.210 nan 0.000 0.414 139 L N 0.162 121.449 121.223 0.106 0.000 2.046 139 L HA -0.212 4.126 4.340 -0.002 0.000 0.208 139 L C 2.442 179.337 176.870 0.041 0.000 1.077 139 L CA 1.512 56.396 54.840 0.073 0.000 0.747 139 L CB -0.702 41.357 42.059 0.001 0.000 0.896 139 L HN 0.254 nan 8.230 nan 0.000 0.432 140 E N 0.284 120.488 120.200 0.007 0.000 2.072 140 E HA -0.250 4.099 4.350 -0.002 0.000 0.191 140 E C 2.164 178.739 176.600 -0.041 0.000 0.985 140 E CA 1.007 57.395 56.400 -0.020 0.000 0.801 140 E CB -0.049 29.633 29.700 -0.030 0.000 0.750 140 E HN 0.344 nan 8.360 nan 0.000 0.452 141 K N 0.437 120.795 120.400 -0.070 0.000 2.103 141 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 141 K C 1.320 177.715 176.600 -0.343 0.000 1.048 141 K CA 1.299 57.459 56.287 -0.210 0.000 0.930 141 K CB 0.071 32.410 32.500 -0.268 0.000 0.716 141 K HN 0.226 nan 8.250 nan 0.000 0.444 142 H N -0.350 118.723 119.070 0.005 0.000 2.594 142 H HA 0.179 4.732 4.556 -0.005 0.000 0.279 142 H C -0.277 175.052 175.328 0.003 0.000 1.042 142 H CA 0.264 56.316 56.048 0.008 0.000 1.177 142 H CB 0.690 30.461 29.762 0.015 0.000 1.524 142 H HN 0.095 nan 8.280 nan 0.000 0.537 143 S N 1.103 116.833 115.700 0.049 0.000 3.550 143 S HA -0.174 4.295 4.470 -0.002 0.000 0.372 143 S C 0.310 174.934 174.600 0.041 0.000 0.966 143 S CA 0.176 58.393 58.200 0.029 0.000 1.229 143 S CB -1.793 61.417 63.200 0.017 0.000 0.917 143 S HN 0.315 nan 8.310 nan 0.000 0.496 144 L N 0.689 121.941 121.223 0.049 0.000 2.344 144 L HA 0.618 4.957 4.340 -0.002 0.000 0.272 144 L C 0.393 177.261 176.870 -0.003 0.000 1.035 144 L CA -0.880 53.982 54.840 0.037 0.000 0.807 144 L CB 0.747 42.844 42.059 0.064 0.000 1.237 144 L HN 0.092 nan 8.230 nan 0.000 0.442 145 D N 0.940 121.335 120.400 -0.008 0.000 2.428 145 D HA 0.322 4.960 4.640 -0.002 0.000 0.221 145 D C 0.681 176.945 176.300 -0.060 0.000 1.123 145 D CA -0.329 53.650 54.000 -0.036 0.000 0.869 145 D CB 1.887 42.677 40.800 -0.015 0.000 1.032 145 D HN 0.579 nan 8.370 nan 0.000 0.506 146 A N 2.934 125.657 122.820 -0.161 0.000 2.070 146 A HA -0.151 4.168 4.320 -0.002 0.000 0.220 146 A C 2.004 179.489 177.584 -0.165 0.000 1.159 146 A CA 1.626 53.473 52.037 -0.317 0.000 0.656 146 A CB -0.450 18.068 19.000 -0.802 0.000 0.800 146 A HN 0.583 nan 8.150 nan 0.000 0.453 147 S N -0.909 114.736 115.700 -0.092 0.000 2.555 147 S HA -0.085 4.384 4.470 -0.002 0.000 0.230 147 S C 1.409 176.035 174.600 0.042 0.000 0.978 147 S CA 0.827 59.016 58.200 -0.018 0.000 0.934 147 S CB -0.202 62.986 63.200 -0.020 0.000 0.766 147 S HN 0.581 nan 8.310 nan 0.000 0.533 148 Q N 1.001 120.829 119.800 0.048 0.000 2.451 148 Q HA 0.300 4.638 4.340 -0.002 0.000 0.206 148 Q C 1.102 177.170 176.000 0.113 0.000 0.947 148 Q CA 0.618 56.461 55.803 0.066 0.000 0.937 148 Q CB -0.174 28.592 28.738 0.047 0.000 1.025 148 Q HN 0.666 nan 8.270 nan 0.000 0.511 149 G N 0.679 109.604 108.800 0.208 0.000 2.642 149 G HA2 0.485 4.444 3.960 -0.002 0.000 0.291 149 G HA3 0.485 4.444 3.960 -0.002 0.000 0.291 149 G C -0.601 174.477 174.900 0.298 0.000 1.345 149 G CA -0.238 45.039 45.100 0.295 0.000 1.043 149 G HN 0.149 nan 8.290 nan 0.000 0.528 150 T N -3.086 111.568 114.554 0.166 0.000 2.893 150 T HA 0.686 5.035 4.350 -0.002 0.000 0.291 150 T C -0.305 174.363 174.700 -0.053 0.000 1.028 150 T CA -0.377 61.796 62.100 0.122 0.000 0.995 150 T CB 1.859 70.759 68.868 0.054 0.000 1.051 150 T HN 1.080 nan 8.240 nan 0.000 0.470 151 A N 1.869 124.751 122.820 0.104 0.000 2.276 151 A HA 0.592 4.911 4.320 -0.002 0.000 0.300 151 A C 1.163 178.738 177.584 -0.015 0.000 1.235 151 A CA -0.331 51.697 52.037 -0.016 0.000 0.867 151 A CB 0.072 19.130 19.000 0.097 0.000 1.137 151 A HN 1.165 nan 8.150 nan 0.000 0.527 152 T N 0.126 114.616 114.554 -0.107 0.000 3.040 152 T HA 0.381 4.729 4.350 -0.002 0.000 0.266 152 T C 0.862 175.541 174.700 -0.035 0.000 1.005 152 T CA 0.428 62.496 62.100 -0.052 0.000 0.906 152 T CB -0.011 68.810 68.868 -0.079 0.000 1.082 152 T HN 0.877 nan 8.240 nan 0.000 0.531 153 G N 2.772 111.549 108.800 -0.037 0.000 2.616 153 G HA2 0.547 4.505 3.960 -0.002 0.000 0.268 153 G HA3 0.547 4.505 3.960 -0.002 0.000 0.268 153 G C -2.536 172.374 174.900 0.015 0.000 1.213 153 G CA -1.498 43.595 45.100 -0.013 0.000 0.926 153 G HN 0.187 nan 8.290 nan 0.000 0.523 154 P HA 0.089 nan 4.420 nan 0.000 0.265 154 P C 0.021 177.344 177.300 0.039 0.000 1.193 154 P CA 0.069 63.185 63.100 0.026 0.000 0.765 154 P CB 0.430 32.141 31.700 0.019 0.000 0.823 155 R N 1.976 122.507 120.500 0.052 0.000 3.627 155 R HA -0.215 4.124 4.340 -0.002 0.000 0.281 155 R C 1.048 177.400 176.300 0.087 0.000 1.140 155 R CA 0.633 56.774 56.100 0.068 0.000 0.761 155 R CB -2.704 27.625 30.300 0.049 0.000 1.181 155 R HN 0.952 nan 8.270 nan 0.000 0.472 156 G N -0.610 108.254 108.800 0.107 0.000 2.143 156 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.249 156 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.249 156 G C 0.263 175.142 174.900 -0.033 0.000 0.981 156 G CA 0.050 45.200 45.100 0.083 0.000 0.665 156 G HN 0.275 nan 8.290 nan 0.000 0.528 157 I N 0.505 121.087 120.570 0.020 0.000 2.648 157 I HA 0.327 4.495 4.170 -0.002 0.000 0.284 157 I C 0.635 176.791 176.117 0.064 0.000 1.153 157 I CA -1.355 59.970 61.300 0.041 0.000 1.426 157 I CB 0.125 38.149 38.000 0.040 0.000 1.381 157 I HN 0.102 nan 8.210 nan 0.000 0.571 158 F N 6.587 126.509 119.950 -0.046 0.000 2.390 158 F HA 0.289 4.817 4.527 0.001 0.000 0.361 158 F C 0.878 176.668 175.800 -0.017 0.000 1.124 158 F CA -0.517 57.463 58.000 -0.033 0.000 1.149 158 F CB 0.522 39.494 39.000 -0.046 0.000 1.160 158 F HN 0.612 nan 8.300 nan 0.000 0.501 159 T N 1.779 116.244 114.554 -0.148 0.000 2.862 159 T HA 0.224 4.573 4.350 -0.002 0.000 0.276 159 T C 1.350 176.030 174.700 -0.032 0.000 0.974 159 T CA -0.691 61.377 62.100 -0.052 0.000 0.966 159 T CB 1.431 70.245 68.868 -0.091 0.000 1.072 159 T HN 0.734 nan 8.240 nan 0.000 0.538 160 K N 0.145 120.549 120.400 0.008 0.000 2.074 160 K HA -0.207 4.111 4.320 -0.002 0.000 0.209 160 K C 1.925 178.513 176.600 -0.020 0.000 1.048 160 K CA 1.932 58.233 56.287 0.023 0.000 0.926 160 K CB -0.223 32.287 32.500 0.018 0.000 0.713 160 K HN 0.660 nan 8.250 nan 0.000 0.444 161 E N 0.905 121.068 120.200 -0.061 0.000 2.106 161 E HA -0.149 4.199 4.350 -0.002 0.000 0.192 161 E C 1.660 178.177 176.600 -0.138 0.000 0.984 161 E CA 1.350 57.703 56.400 -0.078 0.000 0.806 161 E CB -0.113 29.541 29.700 -0.077 0.000 0.750 161 E HN 0.358 nan 8.360 nan 0.000 0.458 162 D N 0.172 120.409 120.400 -0.272 0.000 2.117 162 D HA -0.121 4.518 4.640 -0.002 0.000 0.197 162 D C 1.803 177.934 176.300 -0.281 0.000 0.987 162 D CA 1.469 55.167 54.000 -0.504 0.000 0.829 162 D CB -0.236 39.800 40.800 -1.273 0.000 0.961 162 D HN 0.218 nan 8.370 nan 0.000 0.460 163 A N 0.711 123.527 122.820 -0.007 0.000 1.930 163 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 163 A C 2.369 180.000 177.584 0.078 0.000 1.175 163 A CA 0.612 52.790 52.037 0.235 0.000 0.627 163 A CB -0.677 18.490 19.000 0.278 0.000 0.815 163 A HN 0.182 nan 8.150 nan 0.000 0.443 164 L N -0.681 120.551 121.223 0.014 0.000 2.191 164 L HA -0.172 4.167 4.340 -0.002 0.000 0.212 164 L C 2.439 179.289 176.870 -0.033 0.000 1.103 164 L CA 1.228 56.056 54.840 -0.019 0.000 0.769 164 L CB -0.354 41.692 42.059 -0.022 0.000 0.908 164 L HN 0.372 nan 8.230 nan 0.000 0.438 165 K N 0.139 120.520 120.400 -0.032 0.000 2.097 165 K HA -0.113 4.205 4.320 -0.002 0.000 0.205 165 K C 2.060 178.654 176.600 -0.010 0.000 1.050 165 K CA 1.062 57.331 56.287 -0.030 0.000 0.938 165 K CB -0.099 32.376 32.500 -0.042 0.000 0.718 165 K HN 0.299 nan 8.250 nan 0.000 0.442 166 L N 0.577 121.814 121.223 0.022 0.000 2.141 166 L HA -0.145 4.193 4.340 -0.002 0.000 0.209 166 L C 2.324 179.181 176.870 -0.021 0.000 1.094 166 L CA 0.639 55.498 54.840 0.032 0.000 0.763 166 L CB -0.473 41.643 42.059 0.096 0.000 0.908 166 L HN -0.033 nan 8.230 nan 0.000 0.437 167 V N -0.250 119.620 119.914 -0.074 0.000 2.295 167 V HA -0.310 3.809 4.120 -0.002 0.000 0.246 167 V C 2.506 178.529 176.094 -0.118 0.000 1.049 167 V CA 1.734 63.918 62.300 -0.193 0.000 1.024 167 V CB -0.486 31.156 31.823 -0.302 0.000 0.648 167 V HN 0.503 nan 8.190 nan 0.000 0.447 168 Q N -0.984 118.771 119.800 -0.075 0.000 2.124 168 Q HA -0.210 4.129 4.340 -0.002 0.000 0.202 168 Q C 2.259 178.240 176.000 -0.031 0.000 0.977 168 Q CA 1.603 57.378 55.803 -0.046 0.000 0.850 168 Q CB -0.232 28.485 28.738 -0.035 0.000 0.901 168 Q HN 0.542 nan 8.270 nan 0.000 0.429 169 L N 1.162 122.370 121.223 -0.024 0.000 2.093 169 L HA -0.159 4.180 4.340 -0.002 0.000 0.208 169 L C 2.248 179.111 176.870 -0.012 0.000 1.085 169 L CA 1.784 56.616 54.840 -0.013 0.000 0.755 169 L CB -0.309 41.748 42.059 -0.002 0.000 0.904 169 L HN -0.009 nan 8.230 nan 0.000 0.435 170 K N -0.913 119.477 120.400 -0.017 0.000 2.057 170 K HA -0.216 4.102 4.320 -0.002 0.000 0.207 170 K C 2.087 178.684 176.600 -0.005 0.000 1.049 170 K CA 1.773 58.055 56.287 -0.009 0.000 0.931 170 K CB -0.137 32.358 32.500 -0.007 0.000 0.714 170 K HN 0.484 nan 8.250 nan 0.000 0.440 171 Q N -0.326 119.466 119.800 -0.014 0.000 2.135 171 Q HA -0.145 4.194 4.340 -0.002 0.000 0.204 171 Q C 2.016 178.029 176.000 0.022 0.000 0.981 171 Q CA 2.095 57.904 55.803 0.010 0.000 0.856 171 Q CB -0.105 28.633 28.738 0.001 0.000 0.902 171 Q HN 0.352 nan 8.270 nan 0.000 0.425 172 T N 0.072 114.630 114.554 0.007 0.000 2.746 172 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 172 T C 1.769 176.473 174.700 0.006 0.000 1.039 172 T CA 1.294 63.399 62.100 0.008 0.000 1.142 172 T CB -0.608 68.256 68.868 -0.006 0.000 0.866 172 T HN 0.585 nan 8.240 nan 0.000 0.444 173 G N 1.474 110.271 108.800 -0.005 0.000 2.418 173 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.217 173 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.217 173 G C 1.626 176.508 174.900 -0.030 0.000 1.158 173 G CA 0.679 45.769 45.100 -0.017 0.000 0.771 173 G HN 0.432 nan 8.290 nan 0.000 0.545 174 K N -0.254 120.131 120.400 -0.026 0.000 2.097 174 K HA 0.115 4.433 4.320 -0.002 0.000 0.205 174 K C 2.435 179.016 176.600 -0.032 0.000 1.050 174 K CA 0.675 56.909 56.287 -0.089 0.000 0.938 174 K CB -0.171 32.326 32.500 -0.006 0.000 0.718 174 K HN 0.310 nan 8.250 nan 0.000 0.442 175 I N 1.179 121.815 120.570 0.110 0.000 2.252 175 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 175 I C 2.105 178.374 176.117 0.254 0.000 1.102 175 I CA 1.181 62.626 61.300 0.242 0.000 1.385 175 I CB -0.158 37.949 38.000 0.178 0.000 1.064 175 I HN 0.103 nan 8.210 nan 0.000 0.414 176 L N 0.177 121.470 121.223 0.115 0.000 2.141 176 L HA -0.207 4.132 4.340 -0.002 0.000 0.209 176 L C 2.540 179.468 176.870 0.096 0.000 1.094 176 L CA 1.304 56.195 54.840 0.086 0.000 0.763 176 L CB -0.544 41.509 42.059 -0.011 0.000 0.908 176 L HN 0.313 nan 8.230 nan 0.000 0.437 177 E N -0.202 120.010 120.200 0.020 0.000 2.106 177 E HA -0.229 4.120 4.350 -0.002 0.000 0.192 177 E C 2.003 178.632 176.600 0.049 0.000 0.984 177 E CA 1.176 57.578 56.400 0.002 0.000 0.806 177 E CB 0.019 29.643 29.700 -0.128 0.000 0.750 177 E HN 0.585 nan 8.360 nan 0.000 0.458 178 H N -1.412 117.708 119.070 0.083 0.000 2.423 178 H HA -0.021 4.535 4.556 0.000 0.000 0.297 178 H C 1.817 177.128 175.328 -0.027 0.000 1.075 178 H CA 1.237 57.291 56.048 0.009 0.000 1.342 178 H CB 0.162 29.896 29.762 -0.046 0.000 1.395 178 H HN 0.259 nan 8.280 nan 0.000 0.530 179 H N -1.056 118.119 119.070 0.174 0.000 2.535 179 H HA -0.028 4.526 4.556 -0.003 0.000 0.273 179 H C 0.736 176.160 175.328 0.159 0.000 0.983 179 H CA 0.323 56.448 56.048 0.129 0.000 1.238 179 H CB 0.289 30.105 29.762 0.091 0.000 1.412 179 H HN 0.341 nan 8.280 nan 0.000 0.562 180 H N 0.000 119.152 119.070 0.137 0.000 2.539 180 H HA 0.000 4.554 4.556 -0.004 0.000 0.296 180 H CA 0.000 56.094 56.048 0.076 0.000 1.023 180 H CB 0.000 29.791 29.762 0.049 0.000 1.292 180 H HN 0.000 nan 8.280 nan 0.000 0.496