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 3ng2_1_B DATA FIRST_RESID 128 DATA SEQUENCE LRPSGTVSCP ICMDGYSEIV QNGRLIVSTE CGHVFCSQCL RDSLKNANTC DATA SEQUENCE PTCRKKINHK RYHPIYI 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 128 L HA 0.000 nan 4.340 nan 0.000 0.249 128 L C 0.000 176.873 176.870 0.005 0.000 1.165 128 L CA 0.000 54.843 54.840 0.004 0.000 0.813 128 L CB 0.000 42.061 42.059 0.004 0.000 0.961 129 R N 4.408 124.910 120.500 0.003 0.000 2.547 129 R HA 0.702 4.948 4.340 -0.155 0.000 0.280 129 R C -2.593 173.708 176.300 0.000 0.000 1.630 129 R CA -1.551 54.551 56.100 0.003 0.000 1.470 129 R CB 0.422 30.723 30.300 0.001 0.000 1.178 129 R HN 0.425 nan 8.270 nan 0.000 0.591 130 P HA 0.112 nan 4.420 nan 0.000 0.266 130 P C -0.532 176.766 177.300 -0.004 0.000 1.195 130 P CA 0.071 63.170 63.100 -0.001 0.000 0.768 130 P CB 0.798 32.498 31.700 -0.001 0.000 0.838 131 S N 1.247 116.943 115.700 -0.006 0.000 2.568 131 S HA 0.361 4.738 4.470 -0.155 0.000 0.282 131 S C 1.422 176.016 174.600 -0.010 0.000 1.338 131 S CA 0.875 59.070 58.200 -0.008 0.000 1.045 131 S CB 0.013 63.209 63.200 -0.008 0.000 0.873 131 S HN 0.929 nan 8.310 nan 0.000 0.516 132 G N 1.642 110.434 108.800 -0.012 0.000 2.136 132 G HA2 -0.231 3.636 3.960 -0.155 0.000 0.242 132 G HA3 -0.231 3.636 3.960 -0.155 0.000 0.242 132 G C 0.120 175.009 174.900 -0.019 0.000 0.989 132 G CA 0.221 45.311 45.100 -0.016 0.000 0.682 132 G HN 1.084 nan 8.290 nan 0.000 0.522 133 T N -2.596 111.950 114.554 -0.013 0.000 2.912 133 T HA 0.713 4.969 4.350 -0.155 0.000 0.288 133 T C -0.118 174.582 174.700 -0.001 0.000 1.030 133 T CA -0.564 61.531 62.100 -0.008 0.000 1.020 133 T CB 2.791 71.662 68.868 0.004 0.000 1.056 133 T HN 0.749 nan 8.240 nan 0.000 0.480 134 V N 3.162 123.086 119.914 0.016 0.000 2.432 134 V HA 0.640 4.667 4.120 -0.155 0.000 0.271 134 V C 0.392 176.529 176.094 0.071 0.000 1.046 134 V CA -0.151 62.177 62.300 0.046 0.000 0.945 134 V CB 0.195 32.071 31.823 0.088 0.000 0.992 134 V HN 1.265 nan 8.190 nan 0.000 0.471 135 S N 3.822 119.542 115.700 0.033 0.000 2.588 135 S HA 0.427 4.803 4.470 -0.155 0.000 0.269 135 S C -0.898 173.700 174.600 -0.003 0.000 1.157 135 S CA -0.818 57.399 58.200 0.028 0.000 0.824 135 S CB 1.470 64.681 63.200 0.018 0.000 1.126 135 S HN 0.783 nan 8.310 nan 0.000 0.464 136 C N 3.475 122.786 119.300 0.017 0.000 2.307 136 C HA 0.715 5.081 4.460 -0.155 0.000 0.340 136 C C -1.305 173.704 174.990 0.031 0.000 1.275 136 C CA -1.778 57.258 59.018 0.031 0.000 1.811 136 C CB 0.819 28.613 27.740 0.091 0.000 2.372 136 C HN 0.787 nan 8.230 nan 0.000 0.531 137 P HA 0.032 nan 4.420 nan 0.000 0.241 137 P C 1.130 178.482 177.300 0.086 0.000 1.191 137 P CA 1.059 64.175 63.100 0.026 0.000 0.771 137 P CB 0.208 31.895 31.700 -0.021 0.000 0.929 138 I N 0.355 121.010 120.570 0.142 0.000 2.522 138 I HA -0.097 3.980 4.170 -0.155 0.000 0.240 138 I C 2.610 178.770 176.117 0.072 0.000 1.078 138 I CA 1.167 62.538 61.300 0.119 0.000 1.422 138 I CB -0.725 37.363 38.000 0.147 0.000 1.188 138 I HN 0.027 nan 8.210 nan 0.000 0.442 139 C N 0.129 119.471 119.300 0.070 0.000 2.594 139 C HA 0.222 4.589 4.460 -0.155 0.000 0.265 139 C C 1.594 176.604 174.990 0.034 0.000 1.351 139 C CA -0.524 58.521 59.018 0.044 0.000 1.744 139 C CB 0.126 27.889 27.740 0.039 0.000 1.890 139 C HN 0.659 nan 8.230 nan 0.000 0.551 140 M N -0.361 119.261 119.600 0.037 0.000 2.939 140 M HA -0.123 4.264 4.480 -0.155 0.000 0.194 140 M C -0.880 175.434 176.300 0.023 0.000 0.617 140 M CA 0.837 56.153 55.300 0.026 0.000 0.734 140 M CB -3.084 29.529 32.600 0.020 0.000 2.637 140 M HN 0.474 nan 8.290 nan 0.000 0.316 141 D N 1.299 121.714 120.400 0.025 0.000 2.345 141 D HA 0.558 5.105 4.640 -0.155 0.000 0.247 141 D C 1.166 177.481 176.300 0.025 0.000 1.108 141 D CA 0.813 54.825 54.000 0.019 0.000 0.894 141 D CB 0.863 41.669 40.800 0.010 0.000 1.203 141 D HN 0.382 nan 8.370 nan 0.000 0.430 142 G N 0.566 109.383 108.800 0.030 0.000 2.588 142 G HA2 0.050 3.917 3.960 -0.155 0.000 0.281 142 G HA3 0.050 3.917 3.960 -0.155 0.000 0.281 142 G C 0.669 175.610 174.900 0.069 0.000 1.236 142 G CA -0.363 44.771 45.100 0.058 0.000 0.969 142 G HN 0.529 nan 8.290 nan 0.000 0.504 143 Y N 0.324 120.626 120.300 0.003 0.000 2.040 143 Y HA -0.273 4.183 4.550 -0.157 0.000 0.275 143 Y C 3.057 178.961 175.900 0.007 0.000 1.171 143 Y CA 2.860 60.963 58.100 0.004 0.000 1.123 143 Y CB -0.302 38.159 38.460 0.001 0.000 0.963 143 Y HN 0.356 nan 8.280 nan 0.000 0.493 144 S N 0.075 115.794 115.700 0.033 0.000 2.383 144 S HA -0.183 4.193 4.470 -0.155 0.000 0.227 144 S C 1.714 176.248 174.600 -0.111 0.000 1.026 144 S CA 1.398 59.558 58.200 -0.067 0.000 0.981 144 S CB -0.344 62.901 63.200 0.075 0.000 0.818 144 S HN 0.578 nan 8.310 nan 0.000 0.472 145 E N 0.858 121.025 120.200 -0.055 0.000 2.118 145 E HA -0.136 4.121 4.350 -0.155 0.000 0.195 145 E C 1.891 178.444 176.600 -0.078 0.000 0.992 145 E CA 1.110 57.481 56.400 -0.048 0.000 0.804 145 E CB -0.325 29.365 29.700 -0.017 0.000 0.741 145 E HN 0.493 nan 8.360 nan 0.000 0.458 146 I N 0.743 121.243 120.570 -0.117 0.000 2.163 146 I HA -0.225 3.851 4.170 -0.155 0.000 0.240 146 I C 2.596 178.614 176.117 -0.165 0.000 1.081 146 I CA 1.043 62.270 61.300 -0.123 0.000 1.353 146 I CB -0.348 37.581 38.000 -0.118 0.000 1.054 146 I HN 0.077 nan 8.210 nan 0.000 0.407 147 V N -1.730 118.006 119.914 -0.295 0.000 2.719 147 V HA -0.164 3.863 4.120 -0.155 0.000 0.252 147 V C 1.936 177.941 176.094 -0.150 0.000 1.065 147 V CA 1.177 63.319 62.300 -0.262 0.000 1.086 147 V CB -0.929 30.635 31.823 -0.432 0.000 0.700 147 V HN 0.451 nan 8.190 nan 0.000 0.467 148 Q N 0.710 120.433 119.800 -0.129 0.000 2.435 148 Q HA -0.005 4.242 4.340 -0.155 0.000 0.207 148 Q C 1.659 177.629 176.000 -0.049 0.000 0.956 148 Q CA 1.161 56.922 55.803 -0.070 0.000 0.917 148 Q CB -0.238 28.470 28.738 -0.051 0.000 0.997 148 Q HN 0.712 nan 8.270 nan 0.000 0.497 149 N N -0.406 118.261 118.700 -0.055 0.000 2.336 149 N HA 0.032 4.679 4.740 -0.155 0.000 0.189 149 N C 0.493 175.983 175.510 -0.034 0.000 1.113 149 N CA 0.754 53.782 53.050 -0.037 0.000 0.858 149 N CB 0.556 39.022 38.487 -0.034 0.000 0.970 149 N HN 0.277 nan 8.380 nan 0.000 0.471 150 G N 0.234 109.008 108.800 -0.043 0.000 2.143 150 G HA2 -0.290 3.577 3.960 -0.155 0.000 0.249 150 G HA3 -0.290 3.577 3.960 -0.155 0.000 0.249 150 G C 0.148 175.029 174.900 -0.031 0.000 0.981 150 G CA 0.060 45.140 45.100 -0.033 0.000 0.665 150 G HN 0.369 nan 8.290 nan 0.000 0.528 151 R N -0.952 119.523 120.500 -0.041 0.000 2.553 151 R HA 0.808 5.054 4.340 -0.155 0.000 0.263 151 R C 0.462 176.739 176.300 -0.039 0.000 1.066 151 R CA -0.649 55.433 56.100 -0.030 0.000 1.135 151 R CB 0.774 31.061 30.300 -0.023 0.000 1.148 151 R HN 0.208 nan 8.270 nan 0.000 0.558 152 L N 1.463 122.678 121.223 -0.013 0.000 2.330 152 L HA 0.451 4.698 4.340 -0.155 0.000 0.271 152 L C -0.279 176.604 176.870 0.021 0.000 1.013 152 L CA -1.206 53.634 54.840 -0.001 0.000 0.816 152 L CB 1.335 43.406 42.059 0.020 0.000 1.287 152 L HN 0.310 nan 8.230 nan 0.000 0.435 153 I N 2.794 123.388 120.570 0.041 0.000 2.496 153 I HA 0.248 4.324 4.170 -0.155 0.000 0.285 153 I C 0.240 176.411 176.117 0.089 0.000 1.080 153 I CA -0.123 61.226 61.300 0.082 0.000 1.404 153 I CB 1.049 39.128 38.000 0.131 0.000 1.403 153 I HN 0.286 nan 8.210 nan 0.000 0.539 154 V N 2.688 122.672 119.914 0.117 0.000 3.001 154 V HA 0.823 4.850 4.120 -0.155 0.000 0.314 154 V C -0.331 175.855 176.094 0.153 0.000 1.099 154 V CA -0.643 61.731 62.300 0.124 0.000 0.989 154 V CB 1.972 33.871 31.823 0.127 0.000 1.040 154 V HN 0.751 nan 8.190 nan 0.000 0.434 155 S N 1.359 117.134 115.700 0.126 0.000 2.526 155 S HA 0.737 5.114 4.470 -0.155 0.000 0.293 155 S C 0.035 174.717 174.600 0.137 0.000 1.092 155 S CA 0.131 58.407 58.200 0.126 0.000 0.980 155 S CB 1.669 64.900 63.200 0.050 0.000 1.048 155 S HN 1.597 nan 8.310 nan 0.000 0.483 156 T N 1.506 116.172 114.554 0.186 0.000 2.766 156 T HA 0.345 4.602 4.350 -0.155 0.000 0.295 156 T C 0.977 175.705 174.700 0.047 0.000 1.024 156 T CA -0.305 61.872 62.100 0.129 0.000 1.018 156 T CB 0.313 69.295 68.868 0.190 0.000 1.002 156 T HN 0.721 nan 8.240 nan 0.000 0.532 157 E N -0.324 119.899 120.200 0.039 0.000 2.347 157 E HA -0.046 4.211 4.350 -0.155 0.000 0.196 157 E C 1.927 178.510 176.600 -0.029 0.000 1.008 157 E CA 0.989 57.396 56.400 0.012 0.000 0.852 157 E CB -0.342 29.378 29.700 0.034 0.000 0.783 157 E HN 0.825 nan 8.360 nan 0.000 0.505 158 C N -1.048 118.226 119.300 -0.045 0.000 2.576 158 C HA 0.468 4.834 4.460 -0.155 0.000 0.267 158 C C 1.635 176.351 174.990 -0.455 0.000 1.364 158 C CA -0.146 58.789 59.018 -0.138 0.000 1.723 158 C CB -0.950 26.788 27.740 -0.003 0.000 1.778 158 C HN 0.456 nan 8.230 nan 0.000 0.572 159 G N 0.047 108.645 108.800 -0.337 0.000 2.141 159 G HA2 -0.175 3.692 3.960 -0.155 0.000 0.231 159 G HA3 -0.175 3.692 3.960 -0.155 0.000 0.231 159 G C -0.400 174.268 174.900 -0.387 0.000 0.984 159 G CA 0.145 45.043 45.100 -0.338 0.000 0.660 159 G HN 0.811 nan 8.290 nan 0.000 0.525 160 H N -0.670 118.424 119.070 0.040 0.000 2.467 160 H HA 0.585 5.049 4.556 -0.152 0.000 0.326 160 H C -0.026 175.207 175.328 -0.158 0.000 1.094 160 H CA -0.866 55.150 56.048 -0.054 0.000 1.253 160 H CB 2.061 31.840 29.762 0.027 0.000 1.439 160 H HN 0.146 nan 8.280 nan 0.000 0.479 161 V N 4.820 124.538 119.914 -0.327 0.000 2.472 161 V HA 0.374 4.400 4.120 -0.155 0.000 0.290 161 V C -0.579 175.114 176.094 -0.668 0.000 1.037 161 V CA -0.375 61.753 62.300 -0.288 0.000 0.908 161 V CB 0.500 32.247 31.823 -0.127 0.000 0.985 161 V HN 0.582 nan 8.190 nan 0.000 0.454 162 F N 1.905 121.889 119.950 0.057 0.000 2.715 162 F HA 0.605 5.037 4.527 -0.159 0.000 0.318 162 F C 0.365 176.185 175.800 0.033 0.000 1.141 162 F CA -0.839 57.187 58.000 0.043 0.000 0.950 162 F CB 1.064 40.088 39.000 0.039 0.000 1.374 162 F HN 0.679 nan 8.300 nan 0.000 0.477 163 C N -0.113 119.329 119.300 0.236 0.000 2.520 163 C HA 0.495 4.862 4.460 -0.155 0.000 0.376 163 C C 1.706 176.767 174.990 0.119 0.000 1.268 163 C CA 0.204 59.300 59.018 0.130 0.000 2.414 163 C CB 0.758 28.542 27.740 0.073 0.000 2.521 163 C HN 0.964 nan 8.230 nan 0.000 0.618 164 S N 0.773 116.514 115.700 0.068 0.000 2.382 164 S HA -0.249 4.128 4.470 -0.155 0.000 0.228 164 S C 1.722 176.334 174.600 0.021 0.000 1.027 164 S CA 1.776 60.002 58.200 0.044 0.000 0.991 164 S CB -0.620 62.596 63.200 0.027 0.000 0.823 164 S HN 0.946 nan 8.310 nan 0.000 0.469 165 Q N 0.922 120.734 119.800 0.019 0.000 2.049 165 Q HA 0.027 4.274 4.340 -0.155 0.000 0.198 165 Q C 2.220 178.219 176.000 -0.000 0.000 0.971 165 Q CA 1.865 57.672 55.803 0.006 0.000 0.833 165 Q CB -1.043 27.698 28.738 0.006 0.000 0.896 165 Q HN 0.647 nan 8.270 nan 0.000 0.434 166 C N -0.217 119.093 119.300 0.017 0.000 2.429 166 C HA -0.074 4.292 4.460 -0.155 0.000 0.277 166 C C 2.500 177.446 174.990 -0.074 0.000 1.262 166 C CA 0.681 59.701 59.018 0.004 0.000 1.733 166 C CB -1.175 26.606 27.740 0.067 0.000 2.010 166 C HN 0.593 nan 8.230 nan 0.000 0.483 167 L N 0.998 122.158 121.223 -0.105 0.000 2.093 167 L HA -0.033 4.214 4.340 -0.155 0.000 0.208 167 L C 2.643 179.425 176.870 -0.147 0.000 1.085 167 L CA 1.694 56.384 54.840 -0.249 0.000 0.755 167 L CB -0.694 41.212 42.059 -0.255 0.000 0.904 167 L HN 0.235 nan 8.230 nan 0.000 0.435 168 R N -0.481 119.974 120.500 -0.075 0.000 2.075 168 R HA -0.131 4.115 4.340 -0.155 0.000 0.232 168 R C 1.863 178.132 176.300 -0.050 0.000 1.126 168 R CA 1.469 57.538 56.100 -0.052 0.000 0.963 168 R CB -0.517 29.767 30.300 -0.027 0.000 0.858 168 R HN 0.409 nan 8.270 nan 0.000 0.435 169 D N 0.223 120.596 120.400 -0.046 0.000 2.149 169 D HA -0.112 4.435 4.640 -0.155 0.000 0.198 169 D C 1.898 178.168 176.300 -0.051 0.000 0.990 169 D CA 1.303 55.280 54.000 -0.038 0.000 0.839 169 D CB -0.178 40.606 40.800 -0.028 0.000 0.948 169 D HN 0.039 nan 8.370 nan 0.000 0.460 170 S N 0.170 115.821 115.700 -0.081 0.000 2.368 170 S HA -0.035 4.341 4.470 -0.155 0.000 0.224 170 S C 2.032 176.584 174.600 -0.081 0.000 1.029 170 S CA 0.473 58.615 58.200 -0.096 0.000 0.988 170 S CB -0.120 62.978 63.200 -0.170 0.000 0.838 170 S HN 0.270 nan 8.310 nan 0.000 0.462 171 L N 0.824 121.997 121.223 -0.083 0.000 2.622 171 L HA 0.084 4.331 4.340 -0.155 0.000 0.233 171 L C 2.131 178.979 176.870 -0.037 0.000 1.156 171 L CA 0.529 55.334 54.840 -0.059 0.000 0.866 171 L CB -0.271 41.753 42.059 -0.059 0.000 0.980 171 L HN 0.141 nan 8.230 nan 0.000 0.448 172 K N 0.470 120.849 120.400 -0.034 0.000 2.155 172 K HA -0.080 4.147 4.320 -0.155 0.000 0.203 172 K C 1.791 178.380 176.600 -0.019 0.000 1.052 172 K CA 0.990 57.264 56.287 -0.023 0.000 0.948 172 K CB 0.079 32.566 32.500 -0.021 0.000 0.728 172 K HN 0.114 nan 8.250 nan 0.000 0.448 173 N N -0.647 118.039 118.700 -0.023 0.000 2.205 173 N HA 0.188 4.835 4.740 -0.155 0.000 0.201 173 N C -1.318 174.181 175.510 -0.017 0.000 1.128 173 N CA 0.429 53.468 53.050 -0.018 0.000 0.867 173 N CB 1.145 39.621 38.487 -0.018 0.000 0.996 173 N HN 0.129 nan 8.380 nan 0.000 0.503 174 A N 0.871 123.678 122.820 -0.022 0.000 2.594 174 A HA 0.253 4.479 4.320 -0.155 0.000 0.296 174 A C -0.712 176.860 177.584 -0.021 0.000 1.056 174 A CA -0.684 51.342 52.037 -0.019 0.000 0.693 174 A CB 0.315 19.301 19.000 -0.023 0.000 1.278 174 A HN 0.236 nan 8.150 nan 0.000 0.408 175 N N 0.327 119.021 118.700 -0.010 0.000 2.276 175 N HA 0.141 4.788 4.740 -0.155 0.000 0.212 175 N C 0.075 175.583 175.510 -0.003 0.000 1.127 175 N CA 0.670 53.717 53.050 -0.005 0.000 0.834 175 N CB 0.113 38.603 38.487 0.007 0.000 1.014 175 N HN 0.735 nan 8.380 nan 0.000 0.491 176 T N -3.720 110.828 114.554 -0.010 0.000 2.924 176 T HA 0.318 4.575 4.350 -0.155 0.000 0.291 176 T C -0.114 174.582 174.700 -0.008 0.000 1.045 176 T CA -0.963 61.138 62.100 0.002 0.000 1.015 176 T CB 1.198 70.071 68.868 0.008 0.000 1.103 176 T HN 0.198 nan 8.240 nan 0.000 0.496 177 C N 3.562 122.880 119.300 0.030 0.000 2.590 177 C HA 0.246 4.613 4.460 -0.155 0.000 0.411 177 C C -0.855 174.162 174.990 0.045 0.000 1.420 177 C CA -1.134 57.921 59.018 0.060 0.000 1.643 177 C CB -0.432 27.420 27.740 0.186 0.000 2.528 177 C HN 0.731 nan 8.230 nan 0.000 0.606 178 P HA -0.076 nan 4.420 nan 0.000 0.218 178 P C 1.463 178.838 177.300 0.125 0.000 1.146 178 P CA 1.835 64.953 63.100 0.030 0.000 0.813 178 P CB 0.099 31.768 31.700 -0.051 0.000 0.778 179 T N -1.846 112.829 114.554 0.202 0.000 2.953 179 T HA -0.045 4.212 4.350 -0.155 0.000 0.247 179 T C 1.688 176.335 174.700 -0.089 0.000 1.029 179 T CA 1.489 63.606 62.100 0.029 0.000 1.144 179 T CB -0.608 68.199 68.868 -0.100 0.000 0.870 179 T HN 0.261 nan 8.240 nan 0.000 0.446 180 C N 0.114 119.381 119.300 -0.055 0.000 3.392 180 C HA 0.552 4.919 4.460 -0.155 0.000 0.301 180 C C 1.101 176.112 174.990 0.035 0.000 1.354 180 C CA -0.570 58.431 59.018 -0.029 0.000 1.732 180 C CB -0.216 27.545 27.740 0.035 0.000 2.269 180 C HN 0.409 nan 8.230 nan 0.000 0.673 181 R N 0.439 120.968 120.500 0.049 0.000 3.989 181 R HA -0.150 4.096 4.340 -0.155 0.000 0.377 181 R C 0.189 176.514 176.300 0.043 0.000 1.158 181 R CA 1.123 57.246 56.100 0.038 0.000 1.035 181 R CB -2.201 28.111 30.300 0.020 0.000 1.557 181 R HN 0.815 nan 8.270 nan 0.000 0.551 182 K N 2.377 122.816 120.400 0.066 0.000 2.414 182 K HA 0.043 4.269 4.320 -0.155 0.000 0.272 182 K C 0.343 176.970 176.600 0.044 0.000 0.993 182 K CA 0.047 56.368 56.287 0.057 0.000 0.964 182 K CB 0.468 33.016 32.500 0.079 0.000 0.925 182 K HN 0.042 nan 8.250 nan 0.000 0.487 183 K N 4.560 124.975 120.400 0.025 0.000 2.416 183 K HA -0.001 4.226 4.320 -0.155 0.000 0.283 183 K C 0.798 177.415 176.600 0.028 0.000 1.037 183 K CA 0.093 56.391 56.287 0.018 0.000 0.995 183 K CB 0.181 32.683 32.500 0.003 0.000 0.938 183 K HN 0.629 nan 8.250 nan 0.000 0.475 184 I N 0.331 120.920 120.570 0.032 0.000 3.877 184 I HA 0.286 4.363 4.170 -0.155 0.000 0.332 184 I C -0.711 175.437 176.117 0.051 0.000 1.525 184 I CA -0.895 60.431 61.300 0.044 0.000 1.146 184 I CB 0.247 38.271 38.000 0.040 0.000 1.137 184 I HN 0.276 nan 8.210 nan 0.000 0.424 185 N N 1.537 120.268 118.700 0.052 0.000 2.430 185 N HA 0.433 5.080 4.740 -0.155 0.000 0.298 185 N C -1.063 174.518 175.510 0.117 0.000 1.130 185 N CA -0.278 52.817 53.050 0.075 0.000 0.894 185 N CB 0.832 39.351 38.487 0.053 0.000 1.209 185 N HN 0.198 nan 8.380 nan 0.000 0.503 186 H N 0.899 119.980 119.070 0.017 0.000 3.239 186 H HA 0.287 4.847 4.556 0.006 0.000 0.320 186 H C -1.217 174.127 175.328 0.027 0.000 1.074 186 H CA -0.460 55.595 56.048 0.012 0.000 1.553 186 H CB 0.327 30.095 29.762 0.010 0.000 1.752 186 H HN 0.387 nan 8.280 nan 0.000 0.513 187 K N 4.285 124.846 120.400 0.269 0.000 2.276 187 K HA 0.300 4.527 4.320 -0.155 0.000 0.285 187 K C 0.346 177.113 176.600 0.277 0.000 1.062 187 K CA -0.490 55.949 56.287 0.254 0.000 0.918 187 K CB 1.210 33.873 32.500 0.270 0.000 1.055 187 K HN 0.415 nan 8.250 nan 0.000 0.477 188 R N 3.975 124.622 120.500 0.245 0.000 3.701 188 R HA 0.097 4.343 4.340 -0.155 0.000 0.210 188 R C -0.830 175.622 176.300 0.254 0.000 1.598 188 R CA -0.254 55.961 56.100 0.191 0.000 1.427 188 R CB -0.430 29.908 30.300 0.062 0.000 1.339 188 R HN 0.533 nan 8.270 nan 0.000 0.720 189 Y N -1.744 118.620 120.300 0.106 0.000 2.655 189 Y HA 0.555 5.015 4.550 -0.151 0.000 0.336 189 Y C -0.727 175.211 175.900 0.065 0.000 1.154 189 Y CA -1.459 56.649 58.100 0.014 0.000 1.055 189 Y CB 1.389 39.819 38.460 -0.051 0.000 1.295 189 Y HN 0.239 nan 8.280 nan 0.000 0.465 190 H N -1.317 117.795 119.070 0.071 0.000 3.042 190 H HA 0.541 5.000 4.556 -0.162 0.000 0.346 190 H C -3.294 172.034 175.328 -0.000 0.000 1.294 190 H CA -2.016 53.996 56.048 -0.059 0.000 1.141 190 H CB 1.006 30.738 29.762 -0.049 0.000 1.872 190 H HN 0.585 nan 8.280 nan 0.000 0.541 191 P HA 0.225 nan 4.420 nan 0.000 0.269 191 P C -0.018 177.134 177.300 -0.247 0.000 1.215 191 P CA -0.246 62.741 63.100 -0.188 0.000 0.780 191 P CB 0.530 32.071 31.700 -0.265 0.000 0.898 192 I N -1.319 118.998 120.570 -0.423 0.000 2.608 192 I HA 0.487 4.564 4.170 -0.155 0.000 0.295 192 I C -1.341 174.485 176.117 -0.486 0.000 1.049 192 I CA -1.121 59.992 61.300 -0.312 0.000 1.063 192 I CB 2.015 39.957 38.000 -0.097 0.000 1.248 192 I HN 0.224 nan 8.210 nan 0.000 0.424 193 Y N 5.880 126.217 120.300 0.062 0.000 2.388 193 Y HA 0.492 4.948 4.550 -0.157 0.000 0.328 193 Y C 0.265 176.185 175.900 0.033 0.000 0.963 193 Y CA -0.958 57.167 58.100 0.042 0.000 1.240 193 Y CB 1.136 39.619 38.460 0.037 0.000 1.118 193 Y HN 0.383 nan 8.280 nan 0.000 0.484 194 I N 0.000 120.651 120.570 0.135 0.000 2.984 194 I HA 0.000 4.077 4.170 -0.155 0.000 0.288 194 I CA 0.000 61.350 61.300 0.084 0.000 1.566 194 I CB 0.000 38.029 38.000 0.049 0.000 1.214 194 I HN 0.000 nan 8.210 nan 0.000 0.494