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 2q9i_1_A DATA FIRST_RESID 126 DATA SEQUENCE VIEKVQHIQL LQKNVRAQLV DMKRLEVDID IKIRSCRGSC SRALAREVDL DATA SEQUENCE KDYEDQQKQL EQVIAKD 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 126 V HA 0.000 nan 4.120 nan 0.000 0.244 126 V C 0.000 176.097 176.094 0.005 0.000 1.182 126 V CA 0.000 62.303 62.300 0.005 0.000 1.235 126 V CB 0.000 31.825 31.823 0.003 0.000 1.184 127 I N 0.322 120.897 120.570 0.008 0.000 3.309 127 I HA 0.380 4.550 4.170 0.000 0.000 0.287 127 I C 1.557 177.683 176.117 0.016 0.000 1.221 127 I CA 0.198 61.503 61.300 0.009 0.000 1.575 127 I CB -1.099 36.907 38.000 0.011 0.000 1.254 127 I HN 0.189 nan 8.210 nan 0.000 0.600 128 E N 1.647 121.855 120.200 0.014 0.000 2.208 128 E HA -0.209 4.141 4.350 0.000 0.000 0.202 128 E C 0.418 177.036 176.600 0.030 0.000 1.014 128 E CA 1.404 57.818 56.400 0.023 0.000 0.819 128 E CB -0.008 29.698 29.700 0.010 0.000 0.735 128 E HN 0.506 nan 8.360 nan 0.000 0.469 129 K N -0.211 120.192 120.400 0.005 0.000 2.357 129 K HA 0.251 4.571 4.320 0.000 0.000 0.251 129 K C 0.136 176.748 176.600 0.020 0.000 1.069 129 K CA -0.201 56.083 56.287 -0.005 0.000 0.994 129 K CB 1.253 33.722 32.500 -0.051 0.000 1.411 129 K HN -0.188 nan 8.250 nan 0.000 0.450 130 V N 0.332 120.278 119.914 0.052 0.000 5.494 130 V HA -0.125 3.995 4.120 0.000 0.000 0.112 130 V C 1.310 177.439 176.094 0.060 0.000 1.167 130 V CA -0.133 62.193 62.300 0.043 0.000 0.941 130 V CB -0.128 31.713 31.823 0.029 0.000 1.211 130 V HN 0.573 nan 8.190 nan 0.000 0.673 131 Q N 1.173 121.009 119.800 0.060 0.000 2.364 131 Q HA -0.196 4.144 4.340 0.000 0.000 0.207 131 Q C 1.626 177.669 176.000 0.072 0.000 0.970 131 Q CA 2.440 58.272 55.803 0.049 0.000 0.888 131 Q CB -0.650 28.107 28.738 0.032 0.000 0.951 131 Q HN 0.940 nan 8.270 nan 0.000 0.469 132 H N -0.438 118.633 119.070 0.002 0.000 2.344 132 H HA 0.076 4.632 4.556 0.000 0.000 0.307 132 H C 1.637 176.967 175.328 0.002 0.000 1.057 132 H CA 0.720 56.769 56.048 0.002 0.000 1.373 132 H CB 0.267 30.030 29.762 0.002 0.000 1.421 132 H HN 0.128 nan 8.280 nan 0.000 0.532 133 I N 1.515 122.213 120.570 0.213 0.000 2.163 133 I HA -0.288 3.882 4.170 0.000 0.000 0.243 133 I C 2.460 178.629 176.117 0.086 0.000 1.085 133 I CA 1.576 62.949 61.300 0.121 0.000 1.347 133 I CB -0.631 37.397 38.000 0.048 0.000 1.044 133 I HN 0.546 nan 8.210 nan 0.000 0.408 134 Q N -0.352 119.486 119.800 0.064 0.000 2.291 134 Q HA -0.139 4.201 4.340 0.000 0.000 0.205 134 Q C 1.926 177.944 176.000 0.030 0.000 0.970 134 Q CA 1.581 57.407 55.803 0.039 0.000 0.876 134 Q CB -0.657 28.098 28.738 0.028 0.000 0.935 134 Q HN 0.440 nan 8.270 nan 0.000 0.455 135 L N -0.254 120.987 121.223 0.030 0.000 2.253 135 L HA 0.118 4.458 4.340 0.000 0.000 0.205 135 L C 1.951 178.825 176.870 0.007 0.000 1.078 135 L CA 0.788 55.628 54.840 -0.001 0.000 0.805 135 L CB -0.550 41.484 42.059 -0.042 0.000 0.963 135 L HN 0.486 nan 8.230 nan 0.000 0.459 136 L N 0.810 122.060 121.223 0.045 0.000 2.079 136 L HA -0.248 4.092 4.340 0.000 0.000 0.210 136 L C 2.525 179.425 176.870 0.049 0.000 1.081 136 L CA 2.171 57.052 54.840 0.068 0.000 0.752 136 L CB -0.521 41.643 42.059 0.175 0.000 0.896 136 L HN 0.570 nan 8.230 nan 0.000 0.433 137 Q N -0.231 119.597 119.800 0.046 0.000 2.083 137 Q HA -0.263 4.077 4.340 0.000 0.000 0.198 137 Q C 2.075 178.090 176.000 0.024 0.000 0.969 137 Q CA 1.374 57.197 55.803 0.033 0.000 0.838 137 Q CB -0.582 28.174 28.738 0.030 0.000 0.900 137 Q HN 0.397 nan 8.270 nan 0.000 0.436 138 K N 0.325 120.736 120.400 0.019 0.000 2.442 138 K HA -0.093 4.227 4.320 0.000 0.000 0.198 138 K C 1.410 178.016 176.600 0.010 0.000 1.044 138 K CA 0.892 57.186 56.287 0.013 0.000 0.948 138 K CB 0.099 32.603 32.500 0.007 0.000 0.762 138 K HN 0.259 nan 8.250 nan 0.000 0.472 139 N N 0.021 118.728 118.700 0.012 0.000 2.454 139 N HA -0.067 4.673 4.740 0.000 0.000 0.177 139 N C 1.680 177.200 175.510 0.018 0.000 1.049 139 N CA 0.956 54.012 53.050 0.009 0.000 0.887 139 N CB 0.619 39.107 38.487 0.002 0.000 1.095 139 N HN 0.148 nan 8.380 nan 0.000 0.446 140 V N 0.732 120.660 119.914 0.024 0.000 2.719 140 V HA -0.040 4.080 4.120 0.000 0.000 0.252 140 V C 2.235 178.349 176.094 0.032 0.000 1.065 140 V CA 1.094 63.411 62.300 0.029 0.000 1.086 140 V CB -0.571 31.270 31.823 0.030 0.000 0.700 140 V HN 0.201 nan 8.190 nan 0.000 0.467 141 R N 1.998 122.514 120.500 0.028 0.000 2.189 141 R HA 0.196 4.536 4.340 0.000 0.000 0.223 141 R C 1.991 178.309 176.300 0.030 0.000 1.092 141 R CA 1.596 57.714 56.100 0.030 0.000 0.989 141 R CB -0.837 29.477 30.300 0.024 0.000 0.876 141 R HN 0.476 nan 8.270 nan 0.000 0.457 142 A N 0.750 123.584 122.820 0.023 0.000 2.030 142 A HA -0.052 4.268 4.320 0.000 0.000 0.215 142 A C 2.106 179.704 177.584 0.023 0.000 1.164 142 A CA 0.720 52.768 52.037 0.018 0.000 0.697 142 A CB -0.273 18.734 19.000 0.011 0.000 0.827 142 A HN 0.474 nan 8.150 nan 0.000 0.457 143 Q N -0.416 119.402 119.800 0.031 0.000 2.224 143 Q HA -0.060 4.280 4.340 0.000 0.000 0.203 143 Q C 1.778 177.817 176.000 0.065 0.000 0.970 143 Q CA 0.952 56.779 55.803 0.040 0.000 0.865 143 Q CB -0.179 28.583 28.738 0.041 0.000 0.922 143 Q HN 0.690 nan 8.270 nan 0.000 0.445 144 L N -0.789 120.481 121.223 0.078 0.000 1.973 144 L HA -0.190 4.150 4.340 0.000 0.000 0.208 144 L C 2.328 179.247 176.870 0.081 0.000 1.073 144 L CA 0.955 55.874 54.840 0.133 0.000 0.746 144 L CB -0.531 41.602 42.059 0.124 0.000 0.891 144 L HN 0.091 nan 8.230 nan 0.000 0.433 145 V N 0.240 120.177 119.914 0.040 0.000 2.313 145 V HA -0.400 3.720 4.120 0.000 0.000 0.253 145 V C 2.146 178.218 176.094 -0.037 0.000 1.070 145 V CA 2.353 64.651 62.300 -0.003 0.000 1.057 145 V CB -0.680 31.143 31.823 0.001 0.000 0.653 145 V HN 0.577 nan 8.190 nan 0.000 0.450 146 D N -1.204 119.186 120.400 -0.017 0.000 2.123 146 D HA -0.151 4.489 4.640 0.000 0.000 0.200 146 D C 2.148 178.419 176.300 -0.049 0.000 0.976 146 D CA 1.122 55.106 54.000 -0.026 0.000 0.831 146 D CB -0.090 40.708 40.800 -0.004 0.000 0.974 146 D HN 0.178 nan 8.370 nan 0.000 0.469 147 M N 0.366 119.950 119.600 -0.027 0.000 2.086 147 M HA -0.104 4.376 4.480 0.000 0.000 0.261 147 M C 2.210 178.336 176.300 -0.291 0.000 1.067 147 M CA 1.196 56.475 55.300 -0.036 0.000 1.116 147 M CB -0.807 31.898 32.600 0.175 0.000 1.348 147 M HN 0.090 nan 8.290 nan 0.000 0.407 148 K N 0.078 120.180 120.400 -0.497 0.000 2.074 148 K HA -0.199 4.121 4.320 0.000 0.000 0.209 148 K C 2.052 178.428 176.600 -0.373 0.000 1.048 148 K CA 1.583 57.419 56.287 -0.752 0.000 0.926 148 K CB 0.020 32.234 32.500 -0.476 0.000 0.713 148 K HN 0.263 nan 8.250 nan 0.000 0.444 149 R N 0.018 120.392 120.500 -0.211 0.000 2.075 149 R HA -0.107 4.233 4.340 0.000 0.000 0.232 149 R C 2.316 178.553 176.300 -0.105 0.000 1.126 149 R CA 1.070 57.094 56.100 -0.127 0.000 0.963 149 R CB -0.320 29.932 30.300 -0.081 0.000 0.858 149 R HN 0.192 nan 8.270 nan 0.000 0.435 150 L N 1.395 122.560 121.223 -0.098 0.000 2.217 150 L HA -0.085 4.255 4.340 0.000 0.000 0.211 150 L C 2.048 178.881 176.870 -0.061 0.000 1.107 150 L CA 1.764 56.569 54.840 -0.059 0.000 0.783 150 L CB -0.428 41.611 42.059 -0.032 0.000 0.919 150 L HN 0.025 nan 8.230 nan 0.000 0.442 151 E N -0.601 119.531 120.200 -0.113 0.000 2.017 151 E HA -0.171 4.179 4.350 0.000 0.000 0.193 151 E C 2.059 178.617 176.600 -0.069 0.000 0.997 151 E CA 2.137 58.483 56.400 -0.090 0.000 0.804 151 E CB -0.463 29.099 29.700 -0.229 0.000 0.757 151 E HN 0.272 nan 8.360 nan 0.000 0.448 152 V N 1.123 120.975 119.914 -0.104 0.000 2.261 152 V HA -0.270 3.850 4.120 0.000 0.000 0.246 152 V C 2.227 178.294 176.094 -0.044 0.000 1.047 152 V CA 2.256 64.516 62.300 -0.068 0.000 1.015 152 V CB -0.871 30.905 31.823 -0.079 0.000 0.642 152 V HN 0.436 nan 8.190 nan 0.000 0.446 153 D N -0.064 120.308 120.400 -0.047 0.000 2.149 153 D HA -0.214 4.426 4.640 0.000 0.000 0.194 153 D C 1.925 178.212 176.300 -0.021 0.000 1.001 153 D CA 1.843 55.824 54.000 -0.031 0.000 0.849 153 D CB -0.197 40.584 40.800 -0.032 0.000 0.939 153 D HN 0.467 nan 8.370 nan 0.000 0.449 154 I N -0.115 120.443 120.570 -0.019 0.000 2.202 154 I HA -0.193 3.977 4.170 0.000 0.000 0.242 154 I C 2.107 178.221 176.117 -0.005 0.000 1.091 154 I CA 1.343 62.638 61.300 -0.008 0.000 1.368 154 I CB -0.388 37.611 38.000 -0.002 0.000 1.058 154 I HN 0.093 nan 8.210 nan 0.000 0.410 155 D N 1.499 121.895 120.400 -0.007 0.000 2.126 155 D HA -0.238 4.402 4.640 0.000 0.000 0.190 155 D C 2.094 178.391 176.300 -0.004 0.000 1.001 155 D CA 1.874 55.873 54.000 -0.002 0.000 0.841 155 D CB -0.127 40.671 40.800 -0.004 0.000 0.949 155 D HN 0.315 nan 8.370 nan 0.000 0.446 156 I N -0.153 120.412 120.570 -0.009 0.000 2.179 156 I HA -0.229 3.941 4.170 0.000 0.000 0.242 156 I C 2.433 178.547 176.117 -0.006 0.000 1.088 156 I CA 0.896 62.191 61.300 -0.008 0.000 1.357 156 I CB -0.260 37.733 38.000 -0.012 0.000 1.051 156 I HN 0.029 nan 8.210 nan 0.000 0.409 157 K N 0.871 121.267 120.400 -0.007 0.000 2.032 157 K HA -0.140 4.180 4.320 0.000 0.000 0.209 157 K C 2.056 178.655 176.600 -0.002 0.000 1.048 157 K CA 1.571 57.855 56.287 -0.005 0.000 0.927 157 K CB -0.554 31.943 32.500 -0.005 0.000 0.712 157 K HN 0.368 nan 8.250 nan 0.000 0.441 158 I N 0.558 121.127 120.570 -0.001 0.000 2.208 158 I HA -0.279 3.891 4.170 0.000 0.000 0.245 158 I C 2.765 178.883 176.117 0.001 0.000 1.097 158 I CA 1.159 62.459 61.300 0.001 0.000 1.363 158 I CB -0.218 37.784 38.000 0.003 0.000 1.051 158 I HN 0.179 nan 8.210 nan 0.000 0.413 159 R N 0.767 121.267 120.500 0.000 0.000 2.115 159 R HA -0.132 4.208 4.340 0.000 0.000 0.226 159 R C 2.347 178.647 176.300 -0.001 0.000 1.100 159 R CA 1.453 57.553 56.100 0.000 0.000 0.980 159 R CB -0.094 30.206 30.300 -0.000 0.000 0.875 159 R HN 0.402 nan 8.270 nan 0.000 0.445 160 S N -1.215 114.485 115.700 -0.001 0.000 2.595 160 S HA -0.080 4.390 4.470 0.000 0.000 0.235 160 S C 1.656 176.255 174.600 -0.001 0.000 0.974 160 S CA 0.641 58.840 58.200 -0.002 0.000 0.942 160 S CB -0.338 62.861 63.200 -0.003 0.000 0.766 160 S HN 0.418 nan 8.310 nan 0.000 0.536 161 C N 0.947 120.247 119.300 -0.000 0.000 2.527 161 C HA 0.329 4.789 4.460 0.000 0.000 0.280 161 C C 2.800 177.790 174.990 0.000 0.000 1.353 161 C CA -0.111 58.907 59.018 0.000 0.000 1.749 161 C CB -0.966 26.774 27.740 0.001 0.000 2.088 161 C HN 0.633 nan 8.230 nan 0.000 0.508 162 R N 1.576 122.076 120.500 0.001 0.000 2.133 162 R HA -0.150 4.190 4.340 0.000 0.000 0.247 162 R C 1.575 177.875 176.300 0.001 0.000 1.151 162 R CA 1.938 58.039 56.100 0.001 0.000 0.971 162 R CB -0.797 29.503 30.300 0.001 0.000 0.866 162 R HN 0.559 nan 8.270 nan 0.000 0.447 163 G N -0.810 107.990 108.800 0.000 0.000 3.562 163 G HA2 0.127 4.087 3.960 0.000 0.000 0.279 163 G HA3 0.127 4.087 3.960 0.000 0.000 0.279 163 G C 0.464 175.364 174.900 -0.000 0.000 1.314 163 G CA 0.114 45.214 45.100 0.000 0.000 1.189 163 G HN 0.334 nan 8.290 nan 0.000 0.562 164 S N -1.882 113.818 115.700 0.000 0.000 2.364 164 S HA 0.127 4.597 4.470 0.000 0.000 0.274 164 S C 0.629 175.229 174.600 0.000 0.000 1.016 164 S CA 0.067 58.268 58.200 0.000 0.000 1.332 164 S CB 0.190 63.390 63.200 -0.000 0.000 1.056 164 S HN 0.341 nan 8.310 nan 0.000 0.525 165 C N 1.770 121.070 119.300 0.001 0.000 2.668 165 C HA 0.646 5.106 4.460 0.000 0.000 0.355 165 C C 2.289 177.280 174.990 0.001 0.000 1.277 165 C CA 0.058 59.077 59.018 0.001 0.000 1.787 165 C CB 1.135 28.875 27.740 0.001 0.000 2.233 165 C HN 0.622 nan 8.230 nan 0.000 0.495 166 S N 0.784 116.484 115.700 0.001 0.000 2.372 166 S HA -0.191 4.279 4.470 0.000 0.000 0.227 166 S C 0.493 175.094 174.600 0.001 0.000 1.044 166 S CA 1.545 59.745 58.200 0.001 0.000 1.050 166 S CB -0.319 62.882 63.200 0.001 0.000 0.901 166 S HN 0.930 nan 8.310 nan 0.000 0.447 167 R N -0.621 119.880 120.500 0.001 0.000 2.709 167 R HA 0.719 5.059 4.340 0.000 0.000 0.270 167 R C -1.611 174.691 176.300 0.002 0.000 1.038 167 R CA -0.574 55.527 56.100 0.002 0.000 0.872 167 R CB 0.796 31.097 30.300 0.002 0.000 1.259 167 R HN 0.228 nan 8.270 nan 0.000 0.473 168 A N 1.866 124.687 122.820 0.002 0.000 2.320 168 A HA 0.589 4.909 4.320 0.000 0.000 0.334 168 A C -0.694 176.892 177.584 0.003 0.000 1.147 168 A CA -0.874 51.165 52.037 0.003 0.000 0.820 168 A CB 1.175 20.177 19.000 0.002 0.000 1.218 168 A HN 0.717 nan 8.150 nan 0.000 0.482 169 L N 2.289 123.514 121.223 0.004 0.000 2.534 169 L HA 0.432 4.772 4.340 0.000 0.000 0.271 169 L C 0.690 177.563 176.870 0.005 0.000 1.178 169 L CA 0.355 55.198 54.840 0.005 0.000 0.907 169 L CB 0.102 42.165 42.059 0.006 0.000 1.164 169 L HN 0.779 nan 8.230 nan 0.000 0.482 170 A N 7.279 130.102 122.820 0.005 0.000 2.444 170 A HA 0.465 4.785 4.320 0.000 0.000 0.287 170 A C 0.343 177.931 177.584 0.007 0.000 1.195 170 A CA -0.250 51.791 52.037 0.006 0.000 0.858 170 A CB -0.391 18.612 19.000 0.005 0.000 1.117 170 A HN 0.890 nan 8.150 nan 0.000 0.521 171 R N 1.311 121.816 120.500 0.009 0.000 2.888 171 R HA 0.805 5.145 4.340 0.000 0.000 0.266 171 R C -1.086 175.222 176.300 0.013 0.000 1.020 171 R CA -0.758 55.349 56.100 0.012 0.000 0.963 171 R CB 1.324 31.631 30.300 0.013 0.000 1.197 171 R HN 0.401 nan 8.270 nan 0.000 0.481 172 E N 1.548 121.759 120.200 0.017 0.000 2.241 172 E HA 0.262 4.612 4.350 0.000 0.000 0.263 172 E C -1.741 174.877 176.600 0.030 0.000 0.882 172 E CA -0.827 55.586 56.400 0.020 0.000 0.769 172 E CB 2.243 31.953 29.700 0.018 0.000 1.185 172 E HN 0.454 nan 8.360 nan 0.000 0.415 173 V N 4.593 124.527 119.914 0.034 0.000 2.385 173 V HA 0.211 4.331 4.120 0.000 0.000 0.269 173 V C -0.315 175.819 176.094 0.067 0.000 1.043 173 V CA -0.502 61.829 62.300 0.053 0.000 0.906 173 V CB 1.260 33.106 31.823 0.038 0.000 0.995 173 V HN 0.693 nan 8.190 nan 0.000 0.467 174 D N 5.298 125.754 120.400 0.094 0.000 2.479 174 D HA 0.229 4.869 4.640 0.000 0.000 0.218 174 D C 0.427 176.836 176.300 0.181 0.000 1.131 174 D CA -0.482 53.574 54.000 0.092 0.000 0.916 174 D CB 1.068 41.899 40.800 0.050 0.000 1.022 174 D HN 0.417 nan 8.370 nan 0.000 0.515 175 L N 1.892 123.216 121.223 0.168 0.000 2.728 175 L HA 0.352 4.692 4.340 0.000 0.000 0.238 175 L C 1.588 178.562 176.870 0.172 0.000 1.143 175 L CA -0.032 54.956 54.840 0.246 0.000 0.937 175 L CB -0.077 42.046 42.059 0.107 0.000 1.225 175 L HN 0.049 nan 8.230 nan 0.000 0.507 176 K N -0.572 119.890 120.400 0.104 0.000 2.167 176 K HA -0.065 4.255 4.320 0.000 0.000 0.203 176 K C 1.558 178.191 176.600 0.056 0.000 1.052 176 K CA 1.666 57.992 56.287 0.065 0.000 0.956 176 K CB -0.617 31.905 32.500 0.037 0.000 0.735 176 K HN 0.240 nan 8.250 nan 0.000 0.451 177 D N -0.530 119.892 120.400 0.036 0.000 2.183 177 D HA -0.112 4.528 4.640 0.000 0.000 0.203 177 D C 1.318 177.591 176.300 -0.044 0.000 0.969 177 D CA 0.864 54.845 54.000 -0.032 0.000 0.842 177 D CB -0.066 40.676 40.800 -0.097 0.000 0.957 177 D HN 0.342 nan 8.370 nan 0.000 0.484 178 Y N 0.495 120.796 120.300 0.001 0.000 2.181 178 Y HA -0.098 4.452 4.550 0.000 0.000 0.288 178 Y C 2.374 178.275 175.900 0.002 0.000 1.146 178 Y CA 1.281 59.382 58.100 0.002 0.000 1.164 178 Y CB -0.053 38.408 38.460 0.002 0.000 0.982 178 Y HN -0.034 nan 8.280 nan 0.000 0.515 179 E N 0.119 120.413 120.200 0.157 0.000 2.051 179 E HA -0.204 4.146 4.350 0.000 0.000 0.192 179 E C 1.689 178.321 176.600 0.054 0.000 0.991 179 E CA 1.639 58.092 56.400 0.087 0.000 0.799 179 E CB -0.231 29.505 29.700 0.061 0.000 0.748 179 E HN 0.336 nan 8.360 nan 0.000 0.449 180 D N 0.013 120.434 120.400 0.036 0.000 2.221 180 D HA -0.159 4.481 4.640 0.000 0.000 0.204 180 D C 1.648 177.951 176.300 0.005 0.000 0.982 180 D CA 0.977 54.984 54.000 0.013 0.000 0.857 180 D CB -0.051 40.748 40.800 -0.002 0.000 0.934 180 D HN 0.338 nan 8.370 nan 0.000 0.475 181 Q N -0.443 119.359 119.800 0.003 0.000 2.250 181 Q HA 0.026 4.366 4.340 0.000 0.000 0.200 181 Q C 2.060 178.072 176.000 0.020 0.000 0.941 181 Q CA 0.353 56.154 55.803 -0.004 0.000 0.872 181 Q CB 0.092 28.810 28.738 -0.034 0.000 0.965 181 Q HN 0.354 nan 8.270 nan 0.000 0.480 182 Q N 1.266 121.092 119.800 0.043 0.000 2.016 182 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 182 Q C 1.918 177.935 176.000 0.028 0.000 0.978 182 Q CA 1.300 57.130 55.803 0.045 0.000 0.833 182 Q CB 0.078 28.851 28.738 0.058 0.000 0.895 182 Q HN 0.200 nan 8.270 nan 0.000 0.427 183 K N 0.661 121.076 120.400 0.025 0.000 2.020 183 K HA -0.275 4.045 4.320 0.000 0.000 0.212 183 K C 2.188 178.796 176.600 0.013 0.000 1.050 183 K CA 1.740 58.038 56.287 0.018 0.000 0.929 183 K CB -0.251 32.258 32.500 0.016 0.000 0.714 183 K HN 0.233 nan 8.250 nan 0.000 0.443 184 Q N 0.986 120.792 119.800 0.010 0.000 2.077 184 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 184 Q C 2.213 178.217 176.000 0.008 0.000 0.989 184 Q CA 1.697 57.503 55.803 0.006 0.000 0.853 184 Q CB -0.149 28.590 28.738 0.001 0.000 0.907 184 Q HN 0.254 nan 8.270 nan 0.000 0.418 185 L N 1.137 122.367 121.223 0.011 0.000 2.027 185 L HA -0.142 4.198 4.340 0.000 0.000 0.206 185 L C 2.168 179.045 176.870 0.013 0.000 1.074 185 L CA 2.201 57.048 54.840 0.013 0.000 0.745 185 L CB -0.631 41.438 42.059 0.017 0.000 0.898 185 L HN 0.224 nan 8.230 nan 0.000 0.433 186 E N -0.638 119.570 120.200 0.015 0.000 2.160 186 E HA -0.280 4.070 4.350 0.000 0.000 0.195 186 E C 2.169 178.775 176.600 0.010 0.000 0.991 186 E CA 1.400 57.808 56.400 0.013 0.000 0.810 186 E CB -0.276 29.432 29.700 0.014 0.000 0.742 186 E HN 0.639 nan 8.360 nan 0.000 0.466 187 Q N -0.015 119.791 119.800 0.009 0.000 2.046 187 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 187 Q C 2.140 178.144 176.000 0.007 0.000 0.975 187 Q CA 1.805 57.612 55.803 0.007 0.000 0.836 187 Q CB -0.116 28.626 28.738 0.006 0.000 0.896 187 Q HN 0.274 nan 8.270 nan 0.000 0.428 188 V N 1.563 121.482 119.914 0.008 0.000 2.287 188 V HA -0.212 3.908 4.120 0.000 0.000 0.248 188 V C 1.827 177.926 176.094 0.009 0.000 1.053 188 V CA 1.255 63.560 62.300 0.008 0.000 1.027 188 V CB -0.344 31.483 31.823 0.008 0.000 0.646 188 V HN 0.338 nan 8.190 nan 0.000 0.447 189 I N 1.074 121.650 120.570 0.011 0.000 2.532 189 I HA 0.172 4.342 4.170 0.000 0.000 0.302 189 I C 0.687 176.810 176.117 0.009 0.000 1.176 189 I CA 0.831 62.138 61.300 0.011 0.000 1.975 189 I CB -0.427 37.580 38.000 0.012 0.000 1.536 189 I HN 0.325 nan 8.210 nan 0.000 0.919 190 A N 2.938 125.763 122.820 0.009 0.000 2.381 190 A HA 0.070 4.390 4.320 0.000 0.000 0.218 190 A C 1.340 178.928 177.584 0.007 0.000 2.810 190 A CA -0.415 51.626 52.037 0.007 0.000 1.564 190 A CB -0.087 18.917 19.000 0.007 0.000 0.368 190 A HN 0.236 nan 8.150 nan 0.000 0.558 191 K N 1.176 121.580 120.400 0.007 0.000 1.997 191 K HA 0.102 4.422 4.320 0.000 0.000 0.212 191 K C 0.340 176.944 176.600 0.006 0.000 1.033 191 K CA 1.055 57.346 56.287 0.006 0.000 0.950 191 K CB -0.774 31.730 32.500 0.007 0.000 0.751 191 K HN 0.552 nan 8.250 nan 0.000 0.444 192 D N 0.000 120.405 120.400 0.008 0.000 6.856 192 D HA 0.000 4.640 4.640 0.000 0.000 0.175 192 D CA 0.000 54.005 54.000 0.008 0.000 0.868 192 D CB 0.000 40.806 40.800 0.010 0.000 0.688 192 D HN 0.000 nan 8.370 nan 0.000 0.683