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 2j9w_1_B DATA FIRST_RESID 122 DATA SEQUENCE MGNLNRCIAD IVSLFITVMD KLRLEIRAMD EIQPDLRELM ETMNRMSHLP DATA SEQUENCE PDFEGREKVS QWLQKLSSMS ASDELDDSQV RQMLFDLESA YNAFNRFLH 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 122 M HA 0.000 nan 4.480 nan 0.000 0.227 122 M C 0.000 176.301 176.300 0.001 0.000 1.140 122 M CA 0.000 55.301 55.300 0.002 0.000 0.988 122 M CB 0.000 32.603 32.600 0.006 0.000 1.302 123 G N 0.595 109.396 108.800 0.001 0.000 3.107 123 G HA2 0.536 4.496 3.960 0.001 0.000 0.232 123 G HA3 0.536 4.496 3.960 0.001 0.000 0.232 123 G C 0.389 175.289 174.900 0.000 0.000 1.339 123 G CA -0.233 44.866 45.100 -0.001 0.000 1.033 123 G HN 0.662 nan 8.290 nan 0.000 0.567 124 N N -0.797 117.900 118.700 -0.004 0.000 2.135 124 N HA -0.093 4.647 4.740 0.001 0.000 0.186 124 N C 2.201 177.712 175.510 0.002 0.000 1.027 124 N CA 0.659 53.707 53.050 -0.004 0.000 0.849 124 N CB -0.358 38.123 38.487 -0.011 0.000 1.002 124 N HN 0.277 nan 8.380 nan 0.000 0.425 125 L N 2.240 123.463 121.223 -0.001 0.000 2.042 125 L HA -0.091 4.250 4.340 0.001 0.000 0.210 125 L C 1.584 178.471 176.870 0.028 0.000 1.076 125 L CA 1.629 56.475 54.840 0.011 0.000 0.749 125 L CB -0.807 41.250 42.059 -0.002 0.000 0.893 125 L HN 0.089 nan 8.230 nan 0.000 0.432 126 N N 0.010 118.721 118.700 0.018 0.000 2.104 126 N HA -0.209 4.531 4.740 0.001 0.000 0.190 126 N C 1.949 177.480 175.510 0.036 0.000 1.024 126 N CA 1.718 54.783 53.050 0.024 0.000 0.853 126 N CB -0.348 38.148 38.487 0.014 0.000 1.008 126 N HN 0.466 nan 8.380 nan 0.000 0.424 127 R N 0.121 120.637 120.500 0.027 0.000 2.090 127 R HA 0.087 4.428 4.340 0.001 0.000 0.228 127 R C 2.413 178.734 176.300 0.035 0.000 1.110 127 R CA 0.669 56.785 56.100 0.027 0.000 0.973 127 R CB -0.372 29.936 30.300 0.014 0.000 0.869 127 R HN 0.231 nan 8.270 nan 0.000 0.440 128 C N 0.729 120.051 119.300 0.037 0.000 2.413 128 C HA -0.111 4.350 4.460 0.001 0.000 0.276 128 C C 2.560 177.604 174.990 0.090 0.000 1.236 128 C CA 0.704 59.747 59.018 0.043 0.000 1.735 128 C CB -0.720 27.045 27.740 0.043 0.000 2.031 128 C HN 0.428 nan 8.230 nan 0.000 0.474 129 I N 1.032 121.685 120.570 0.138 0.000 2.179 129 I HA -0.207 3.963 4.170 0.001 0.000 0.242 129 I C 2.738 178.979 176.117 0.207 0.000 1.088 129 I CA 1.597 63.040 61.300 0.239 0.000 1.357 129 I CB -0.545 37.566 38.000 0.186 0.000 1.051 129 I HN 0.292 nan 8.210 nan 0.000 0.409 130 A N 0.533 123.429 122.820 0.128 0.000 1.883 130 A HA -0.262 4.058 4.320 0.001 0.000 0.217 130 A C 1.949 179.590 177.584 0.095 0.000 1.186 130 A CA 2.271 54.374 52.037 0.109 0.000 0.624 130 A CB -0.665 18.376 19.000 0.069 0.000 0.822 130 A HN 0.355 nan 8.150 nan 0.000 0.444 131 D N -0.121 120.315 120.400 0.059 0.000 2.117 131 D HA -0.089 4.552 4.640 0.001 0.000 0.198 131 D C 1.847 178.148 176.300 0.002 0.000 0.982 131 D CA 1.082 55.093 54.000 0.019 0.000 0.828 131 D CB -0.352 40.443 40.800 -0.008 0.000 0.967 131 D HN 0.529 nan 8.370 nan 0.000 0.464 132 I N 0.304 120.874 120.570 0.001 0.000 2.226 132 I HA -0.220 3.951 4.170 0.001 0.000 0.245 132 I C 2.378 178.565 176.117 0.116 0.000 1.100 132 I CA 0.570 61.816 61.300 -0.091 0.000 1.374 132 I CB -0.108 37.719 38.000 -0.290 0.000 1.057 132 I HN -0.109 nan 8.210 nan 0.000 0.413 133 V N 0.895 120.977 119.914 0.280 0.000 2.295 133 V HA -0.283 3.837 4.120 0.001 0.000 0.246 133 V C 2.668 178.903 176.094 0.235 0.000 1.049 133 V CA 2.312 64.864 62.300 0.421 0.000 1.024 133 V CB -0.810 31.257 31.823 0.406 0.000 0.648 133 V HN 0.610 nan 8.190 nan 0.000 0.447 134 S N 0.006 115.784 115.700 0.130 0.000 2.382 134 S HA -0.153 4.318 4.470 0.001 0.000 0.228 134 S C 1.976 176.587 174.600 0.019 0.000 1.027 134 S CA 1.559 59.794 58.200 0.059 0.000 0.991 134 S CB -0.653 62.569 63.200 0.037 0.000 0.823 134 S HN 0.493 nan 8.310 nan 0.000 0.469 135 L N -0.532 120.684 121.223 -0.011 0.000 2.056 135 L HA 0.073 4.414 4.340 0.001 0.000 0.207 135 L C 2.508 179.325 176.870 -0.090 0.000 1.078 135 L CA 1.284 56.072 54.840 -0.085 0.000 0.749 135 L CB -0.578 41.383 42.059 -0.164 0.000 0.901 135 L HN 0.229 nan 8.230 nan 0.000 0.433 136 F N 0.197 120.102 119.950 -0.074 0.000 2.091 136 F HA -0.301 4.227 4.527 0.001 0.000 0.299 136 F C 2.345 178.031 175.800 -0.190 0.000 1.103 136 F CA 1.583 59.522 58.000 -0.101 0.000 1.228 136 F CB -0.181 38.808 39.000 -0.017 0.000 0.984 136 F HN -0.042 nan 8.300 nan 0.000 0.477 137 I N -1.178 119.376 120.570 -0.026 0.000 2.439 137 I HA -0.223 3.947 4.170 0.001 0.000 0.251 137 I C 2.178 178.252 176.117 -0.071 0.000 1.139 137 I CA 1.116 62.336 61.300 -0.133 0.000 1.438 137 I CB -0.699 37.206 38.000 -0.159 0.000 1.085 137 I HN 0.085 nan 8.210 nan 0.000 0.427 138 T N 0.705 115.231 114.554 -0.046 0.000 2.708 138 T HA -0.129 4.222 4.350 0.001 0.000 0.266 138 T C 2.045 176.714 174.700 -0.051 0.000 1.037 138 T CA 1.365 63.438 62.100 -0.045 0.000 1.146 138 T CB -0.241 68.602 68.868 -0.041 0.000 0.865 138 T HN 0.101 nan 8.240 nan 0.000 0.435 139 V N 1.515 121.396 119.914 -0.056 0.000 2.358 139 V HA -0.168 3.952 4.120 0.001 0.000 0.246 139 V C 2.497 178.553 176.094 -0.062 0.000 1.047 139 V CA 1.617 63.879 62.300 -0.063 0.000 1.035 139 V CB -0.626 31.152 31.823 -0.075 0.000 0.658 139 V HN 0.482 nan 8.190 nan 0.000 0.452 140 M N -0.324 119.245 119.600 -0.052 0.000 2.108 140 M HA -0.205 4.276 4.480 0.001 0.000 0.261 140 M C 2.009 178.273 176.300 -0.060 0.000 1.066 140 M CA 1.918 57.181 55.300 -0.060 0.000 1.107 140 M CB -0.666 31.890 32.600 -0.072 0.000 1.356 140 M HN 0.310 nan 8.290 nan 0.000 0.406 141 D N 0.512 120.877 120.400 -0.058 0.000 2.144 141 D HA -0.111 4.530 4.640 0.001 0.000 0.199 141 D C 1.923 178.197 176.300 -0.043 0.000 0.984 141 D CA 1.199 55.171 54.000 -0.047 0.000 0.834 141 D CB -0.176 40.598 40.800 -0.043 0.000 0.955 141 D HN 0.325 nan 8.370 nan 0.000 0.465 142 K N 0.152 120.524 120.400 -0.046 0.000 2.063 142 K HA -0.073 4.247 4.320 0.001 0.000 0.208 142 K C 2.266 178.836 176.600 -0.049 0.000 1.048 142 K CA 0.662 56.923 56.287 -0.044 0.000 0.928 142 K CB -0.144 32.329 32.500 -0.046 0.000 0.713 142 K HN 0.164 nan 8.250 nan 0.000 0.442 143 L N 0.424 121.609 121.223 -0.063 0.000 2.141 143 L HA -0.142 4.198 4.340 0.001 0.000 0.209 143 L C 2.371 179.211 176.870 -0.051 0.000 1.094 143 L CA 1.101 55.899 54.840 -0.071 0.000 0.763 143 L CB -0.298 41.700 42.059 -0.101 0.000 0.908 143 L HN 0.124 nan 8.230 nan 0.000 0.437 144 R N 0.025 120.499 120.500 -0.042 0.000 2.148 144 R HA -0.077 4.264 4.340 0.001 0.000 0.227 144 R C 1.947 178.232 176.300 -0.025 0.000 1.103 144 R CA 0.935 57.017 56.100 -0.029 0.000 0.983 144 R CB -0.217 30.067 30.300 -0.027 0.000 0.874 144 R HN 0.324 nan 8.270 nan 0.000 0.451 145 L N 0.969 122.176 121.223 -0.027 0.000 2.610 145 L HA 0.018 4.359 4.340 0.001 0.000 0.232 145 L C 0.117 176.974 176.870 -0.022 0.000 1.149 145 L CA 0.446 55.273 54.840 -0.022 0.000 0.872 145 L CB -0.283 41.763 42.059 -0.022 0.000 0.992 145 L HN 0.267 nan 8.230 nan 0.000 0.447 146 E N -0.800 119.384 120.200 -0.027 0.000 3.170 146 E HA -0.252 4.098 4.350 0.001 0.000 0.284 146 E C 0.280 176.865 176.600 -0.025 0.000 0.967 146 E CA 0.301 56.686 56.400 -0.025 0.000 0.919 146 E CB -1.755 27.935 29.700 -0.017 0.000 1.469 146 E HN 0.483 nan 8.360 nan 0.000 0.444 147 I N 1.314 121.867 120.570 -0.029 0.000 2.683 147 I HA -0.094 4.077 4.170 0.001 0.000 0.286 147 I C 1.825 177.923 176.117 -0.032 0.000 1.175 147 I CA 1.210 62.493 61.300 -0.027 0.000 1.429 147 I CB 0.231 38.214 38.000 -0.029 0.000 1.371 147 I HN 0.219 nan 8.210 nan 0.000 0.569 148 R N 4.499 124.986 120.500 -0.021 0.000 2.551 148 R HA 0.417 4.757 4.340 0.001 0.000 0.316 148 R C 0.129 176.426 176.300 -0.005 0.000 0.934 148 R CA -0.338 55.752 56.100 -0.018 0.000 1.117 148 R CB 0.192 30.485 30.300 -0.011 0.000 1.626 148 R HN 0.499 nan 8.270 nan 0.000 0.513 149 A N 2.201 125.018 122.820 -0.004 0.000 2.388 149 A HA 0.241 4.562 4.320 0.001 0.000 0.257 149 A C 1.201 178.788 177.584 0.005 0.000 1.095 149 A CA -0.543 51.495 52.037 0.003 0.000 0.791 149 A CB 0.566 19.567 19.000 0.001 0.000 1.029 149 A HN 0.352 nan 8.150 nan 0.000 0.489 150 M N 1.584 121.193 119.600 0.014 0.000 2.082 150 M HA -0.173 4.307 4.480 0.001 0.000 0.258 150 M C 1.268 177.574 176.300 0.009 0.000 1.069 150 M CA 2.755 58.067 55.300 0.020 0.000 1.102 150 M CB -0.970 31.646 32.600 0.027 0.000 1.336 150 M HN 0.916 nan 8.290 nan 0.000 0.404 151 D N -1.037 119.366 120.400 0.005 0.000 2.371 151 D HA -0.133 4.507 4.640 0.001 0.000 0.221 151 D C 1.174 177.470 176.300 -0.006 0.000 0.986 151 D CA 0.913 54.913 54.000 0.000 0.000 0.899 151 D CB -0.591 40.209 40.800 0.000 0.000 0.902 151 D HN 0.584 nan 8.370 nan 0.000 0.530 152 E N -0.600 119.595 120.200 -0.008 0.000 2.364 152 E HA 0.117 4.468 4.350 0.001 0.000 0.196 152 E C 1.502 178.089 176.600 -0.021 0.000 0.990 152 E CA -0.066 56.326 56.400 -0.014 0.000 0.886 152 E CB 0.598 30.289 29.700 -0.014 0.000 0.866 152 E HN 0.232 nan 8.360 nan 0.000 0.493 153 I N 0.552 121.111 120.570 -0.019 0.000 3.300 153 I HA -0.079 4.091 4.170 0.001 0.000 0.279 153 I C 2.348 178.451 176.117 -0.023 0.000 1.172 153 I CA 0.609 61.891 61.300 -0.029 0.000 1.431 153 I CB -0.703 37.276 38.000 -0.035 0.000 1.240 153 I HN 0.095 nan 8.210 nan 0.000 0.453 154 Q N 1.646 121.442 119.800 -0.006 0.000 2.096 154 Q HA -0.166 4.174 4.340 0.001 0.000 0.204 154 Q C -0.616 175.376 176.000 -0.014 0.000 0.982 154 Q CA 2.027 57.830 55.803 0.001 0.000 0.850 154 Q CB -0.969 27.778 28.738 0.015 0.000 0.901 154 Q HN 0.266 nan 8.270 nan 0.000 0.422 155 P HA -0.109 nan 4.420 nan 0.000 0.216 155 P C 0.663 177.940 177.300 -0.039 0.000 1.153 155 P CA 1.390 64.475 63.100 -0.025 0.000 0.848 155 P CB -0.133 31.554 31.700 -0.022 0.000 0.787 156 D N -0.958 119.414 120.400 -0.045 0.000 2.144 156 D HA -0.113 4.527 4.640 0.001 0.000 0.200 156 D C 1.892 178.139 176.300 -0.088 0.000 0.978 156 D CA 0.836 54.797 54.000 -0.065 0.000 0.833 156 D CB -0.736 40.025 40.800 -0.064 0.000 0.961 156 D HN 0.038 nan 8.370 nan 0.000 0.470 157 L N 1.073 122.251 121.223 -0.075 0.000 2.046 157 L HA -0.122 4.218 4.340 0.001 0.000 0.208 157 L C 2.364 179.185 176.870 -0.081 0.000 1.077 157 L CA 1.571 56.361 54.840 -0.083 0.000 0.747 157 L CB -0.349 41.689 42.059 -0.035 0.000 0.896 157 L HN -0.148 nan 8.230 nan 0.000 0.432 158 R N -0.672 119.796 120.500 -0.053 0.000 2.081 158 R HA -0.231 4.109 4.340 0.001 0.000 0.235 158 R C 2.263 178.522 176.300 -0.069 0.000 1.131 158 R CA 1.657 57.728 56.100 -0.049 0.000 0.960 158 R CB -0.224 30.058 30.300 -0.030 0.000 0.856 158 R HN 0.435 nan 8.270 nan 0.000 0.436 159 E N 0.258 120.413 120.200 -0.075 0.000 2.077 159 E HA -0.197 4.154 4.350 0.001 0.000 0.193 159 E C 1.772 178.298 176.600 -0.123 0.000 0.989 159 E CA 1.209 57.559 56.400 -0.083 0.000 0.800 159 E CB -0.246 29.410 29.700 -0.073 0.000 0.746 159 E HN 0.324 nan 8.360 nan 0.000 0.452 160 L N -0.051 121.070 121.223 -0.170 0.000 2.017 160 L HA -0.097 4.243 4.340 0.001 0.000 0.208 160 L C 2.316 179.038 176.870 -0.246 0.000 1.073 160 L CA 2.256 56.932 54.840 -0.274 0.000 0.745 160 L CB -0.699 41.120 42.059 -0.400 0.000 0.894 160 L HN 0.324 nan 8.230 nan 0.000 0.432 161 M N -0.620 118.874 119.600 -0.176 0.000 2.117 161 M HA -0.149 4.332 4.480 0.001 0.000 0.262 161 M C 2.016 178.257 176.300 -0.097 0.000 1.065 161 M CA 1.634 56.860 55.300 -0.124 0.000 1.114 161 M CB -0.411 32.147 32.600 -0.071 0.000 1.361 161 M HN 0.267 nan 8.290 nan 0.000 0.408 162 E N -0.771 119.378 120.200 -0.085 0.000 2.106 162 E HA -0.114 4.236 4.350 0.001 0.000 0.192 162 E C 2.021 178.579 176.600 -0.070 0.000 0.984 162 E CA 1.805 58.167 56.400 -0.063 0.000 0.806 162 E CB -0.607 29.063 29.700 -0.051 0.000 0.750 162 E HN 0.549 nan 8.360 nan 0.000 0.458 163 T N 1.369 115.866 114.554 -0.094 0.000 2.777 163 T HA -0.073 4.278 4.350 0.001 0.000 0.266 163 T C 2.036 176.677 174.700 -0.098 0.000 1.040 163 T CA 1.023 63.068 62.100 -0.091 0.000 1.141 163 T CB -0.125 68.678 68.868 -0.109 0.000 0.868 163 T HN 0.118 nan 8.240 nan 0.000 0.444 164 M N 1.378 120.895 119.600 -0.138 0.000 2.149 164 M HA -0.103 4.378 4.480 0.001 0.000 0.261 164 M C 2.106 178.364 176.300 -0.069 0.000 1.064 164 M CA 1.154 56.377 55.300 -0.128 0.000 1.102 164 M CB -0.529 31.977 32.600 -0.156 0.000 1.369 164 M HN 0.125 nan 8.290 nan 0.000 0.408 165 N N 0.452 119.118 118.700 -0.056 0.000 2.205 165 N HA -0.117 4.624 4.740 0.001 0.000 0.186 165 N C 1.507 177.002 175.510 -0.025 0.000 1.015 165 N CA 1.158 54.189 53.050 -0.031 0.000 0.862 165 N CB -0.283 38.187 38.487 -0.027 0.000 0.986 165 N HN 0.406 nan 8.380 nan 0.000 0.429 166 R N -0.369 120.112 120.500 -0.032 0.000 2.275 166 R HA 0.163 4.504 4.340 0.001 0.000 0.199 166 R C 0.551 176.836 176.300 -0.024 0.000 0.989 166 R CA -0.068 56.017 56.100 -0.026 0.000 1.016 166 R CB 0.062 30.346 30.300 -0.027 0.000 0.918 166 R HN 0.192 nan 8.270 nan 0.000 0.473 167 M N 1.338 120.926 119.600 -0.021 0.000 2.220 167 M HA 0.012 4.493 4.480 0.001 0.000 0.343 167 M C 0.636 176.924 176.300 -0.021 0.000 1.470 167 M CA 0.115 55.410 55.300 -0.008 0.000 1.161 167 M CB 1.112 33.726 32.600 0.023 0.000 1.737 167 M HN 0.031 nan 8.290 nan 0.000 0.464 168 S N 2.735 118.388 115.700 -0.079 0.000 2.370 168 S HA -0.142 4.329 4.470 0.001 0.000 0.226 168 S C 0.869 175.494 174.600 0.042 0.000 1.033 168 S CA 1.268 59.397 58.200 -0.119 0.000 1.011 168 S CB -0.244 62.752 63.200 -0.340 0.000 0.852 168 S HN 0.730 nan 8.310 nan 0.000 0.457 169 H N -0.196 118.912 119.070 0.064 0.000 2.475 169 H HA 0.439 4.995 4.556 0.000 0.000 0.276 169 H C -0.554 174.841 175.328 0.110 0.000 1.126 169 H CA -0.916 55.185 56.048 0.089 0.000 1.023 169 H CB -0.431 29.394 29.762 0.105 0.000 1.669 169 H HN 0.176 nan 8.280 nan 0.000 0.573 170 L N 3.368 124.634 121.223 0.073 0.000 2.325 170 L HA 0.356 4.696 4.340 0.001 0.000 0.284 170 L C -2.417 174.395 176.870 -0.096 0.000 1.089 170 L CA -1.717 52.977 54.840 -0.244 0.000 0.836 170 L CB 0.708 42.586 42.059 -0.302 0.000 1.184 170 L HN -0.129 nan 8.230 nan 0.000 0.444 171 P HA 0.150 nan 4.420 nan 0.000 0.268 171 P C -2.174 175.182 177.300 0.093 0.000 1.204 171 P CA -0.947 62.205 63.100 0.085 0.000 0.768 171 P CB 0.269 32.073 31.700 0.175 0.000 0.842 172 P HA -0.168 nan 4.420 nan 0.000 0.218 172 P C 0.663 178.015 177.300 0.087 0.000 1.148 172 P CA 1.474 64.615 63.100 0.067 0.000 0.822 172 P CB 0.099 31.828 31.700 0.049 0.000 0.784 173 D N -2.247 118.212 120.400 0.097 0.000 2.358 173 D HA 0.042 4.682 4.640 0.001 0.000 0.224 173 D C -0.092 176.271 176.300 0.106 0.000 1.123 173 D CA -0.645 53.404 54.000 0.082 0.000 0.833 173 D CB -0.869 39.962 40.800 0.052 0.000 0.946 173 D HN -0.045 nan 8.370 nan 0.000 0.505 174 F N 1.928 121.878 119.950 0.001 0.000 2.629 174 F HA -0.052 4.476 4.527 0.002 0.000 0.369 174 F C 0.937 176.751 175.800 0.023 0.000 1.125 174 F CA -0.120 57.879 58.000 -0.001 0.000 1.330 174 F CB 0.421 39.380 39.000 -0.068 0.000 1.071 174 F HN -0.044 nan 8.300 nan 0.000 0.595 175 E N 4.468 124.183 120.200 -0.808 0.000 2.820 175 E HA 0.090 4.440 4.350 0.001 0.000 0.251 175 E C 1.033 177.484 176.600 -0.248 0.000 0.944 175 E CA 1.041 57.118 56.400 -0.539 0.000 0.955 175 E CB -0.305 28.983 29.700 -0.688 0.000 0.904 175 E HN 0.995 nan 8.360 nan 0.000 0.513 176 G N 4.772 113.538 108.800 -0.058 0.000 2.279 176 G HA2 -0.346 3.614 3.960 0.001 0.000 0.223 176 G HA3 -0.346 3.614 3.960 0.001 0.000 0.223 176 G C 1.103 176.086 174.900 0.138 0.000 1.015 176 G CA 0.356 45.495 45.100 0.065 0.000 0.621 176 G HN 0.614 nan 8.290 nan 0.000 0.506 177 R N 1.081 121.666 120.500 0.142 0.000 2.115 177 R HA -0.010 4.330 4.340 0.001 0.000 0.230 177 R C 2.633 178.987 176.300 0.090 0.000 1.111 177 R CA 1.808 57.989 56.100 0.135 0.000 0.976 177 R CB -0.219 30.163 30.300 0.136 0.000 0.870 177 R HN 0.609 nan 8.270 nan 0.000 0.445 178 E N 1.134 121.374 120.200 0.067 0.000 2.110 178 E HA -0.245 4.106 4.350 0.001 0.000 0.193 178 E C 1.147 177.782 176.600 0.058 0.000 0.988 178 E CA 1.520 57.946 56.400 0.044 0.000 0.804 178 E CB -0.064 29.649 29.700 0.022 0.000 0.745 178 E HN 0.290 nan 8.360 nan 0.000 0.458 179 K N 0.433 120.894 120.400 0.102 0.000 2.076 179 K HA 0.018 4.338 4.320 0.001 0.000 0.204 179 K C 2.385 179.145 176.600 0.266 0.000 1.051 179 K CA 1.030 57.421 56.287 0.172 0.000 0.949 179 K CB 0.029 32.663 32.500 0.224 0.000 0.726 179 K HN -0.044 nan 8.250 nan 0.000 0.443 180 V N 0.997 121.039 119.914 0.213 0.000 2.287 180 V HA -0.288 3.832 4.120 0.001 0.000 0.248 180 V C 2.400 178.578 176.094 0.139 0.000 1.053 180 V CA 2.202 64.608 62.300 0.177 0.000 1.027 180 V CB -0.438 31.435 31.823 0.083 0.000 0.646 180 V HN 0.383 nan 8.190 nan 0.000 0.447 181 S N -1.278 114.473 115.700 0.085 0.000 2.383 181 S HA -0.238 4.232 4.470 0.001 0.000 0.227 181 S C 2.024 176.641 174.600 0.028 0.000 1.026 181 S CA 1.739 59.967 58.200 0.046 0.000 0.981 181 S CB -0.189 63.026 63.200 0.026 0.000 0.818 181 S HN 0.687 nan 8.310 nan 0.000 0.472 182 Q N -0.843 118.957 119.800 -0.002 0.000 2.079 182 Q HA -0.105 4.236 4.340 0.001 0.000 0.200 182 Q C 1.872 177.775 176.000 -0.162 0.000 0.974 182 Q CA 1.739 57.472 55.803 -0.116 0.000 0.840 182 Q CB -0.249 28.365 28.738 -0.208 0.000 0.898 182 Q HN 0.727 nan 8.270 nan 0.000 0.430 183 W N 0.733 122.043 121.300 0.016 0.000 2.388 183 W HA -0.113 4.547 4.660 0.001 0.000 0.294 183 W C 1.947 178.467 176.519 0.002 0.000 1.212 183 W CA 0.438 57.791 57.345 0.014 0.000 1.271 183 W CB -0.163 29.309 29.460 0.020 0.000 1.126 183 W HN 0.135 nan 8.180 nan 0.000 0.535 184 L N 0.149 121.491 121.223 0.198 0.000 2.083 184 L HA -0.280 4.061 4.340 0.001 0.000 0.209 184 L C 2.599 179.507 176.870 0.064 0.000 1.083 184 L CA 1.142 56.048 54.840 0.109 0.000 0.752 184 L CB -0.526 41.569 42.059 0.060 0.000 0.899 184 L HN 0.024 nan 8.230 nan 0.000 0.433 185 Q N -0.216 119.602 119.800 0.031 0.000 2.084 185 Q HA -0.264 4.076 4.340 0.001 0.000 0.202 185 Q C 2.003 178.003 176.000 0.001 0.000 0.978 185 Q CA 1.491 57.295 55.803 0.001 0.000 0.844 185 Q CB -0.378 28.344 28.738 -0.028 0.000 0.898 185 Q HN 0.432 nan 8.270 nan 0.000 0.426 186 K N 0.593 120.989 120.400 -0.008 0.000 2.009 186 K HA -0.109 4.211 4.320 0.001 0.000 0.210 186 K C 2.216 178.855 176.600 0.064 0.000 1.049 186 K CA 0.988 57.278 56.287 0.004 0.000 0.929 186 K CB -0.154 32.325 32.500 -0.035 0.000 0.714 186 K HN 0.103 nan 8.250 nan 0.000 0.440 187 L N 0.519 121.811 121.223 0.114 0.000 2.046 187 L HA -0.153 4.187 4.340 0.001 0.000 0.208 187 L C 2.329 179.232 176.870 0.056 0.000 1.077 187 L CA 1.223 56.123 54.840 0.101 0.000 0.747 187 L CB -0.279 41.849 42.059 0.115 0.000 0.896 187 L HN 0.163 nan 8.230 nan 0.000 0.432 188 S N -0.663 115.063 115.700 0.043 0.000 2.474 188 S HA -0.121 4.349 4.470 0.001 0.000 0.235 188 S C 1.946 176.556 174.600 0.018 0.000 0.997 188 S CA 1.225 59.440 58.200 0.025 0.000 0.949 188 S CB -0.219 62.992 63.200 0.018 0.000 0.766 188 S HN 0.594 nan 8.310 nan 0.000 0.517 189 S N 0.140 115.851 115.700 0.018 0.000 2.575 189 S HA 0.298 4.769 4.470 0.001 0.000 0.215 189 S C 0.407 175.017 174.600 0.016 0.000 0.966 189 S CA -0.288 57.919 58.200 0.012 0.000 0.911 189 S CB -0.265 62.938 63.200 0.004 0.000 0.780 189 S HN 0.287 nan 8.310 nan 0.000 0.514 190 M N 1.830 121.445 119.600 0.024 0.000 2.444 190 M HA 0.407 4.887 4.480 0.001 0.000 0.319 190 M C 0.133 176.444 176.300 0.019 0.000 1.183 190 M CA -0.510 54.806 55.300 0.025 0.000 1.032 190 M CB 1.717 34.340 32.600 0.038 0.000 1.569 190 M HN 0.003 nan 8.290 nan 0.000 0.468 191 S N 0.957 116.667 115.700 0.017 0.000 2.584 191 S HA 0.155 4.625 4.470 0.001 0.000 0.270 191 S C 1.109 175.718 174.600 0.014 0.000 1.346 191 S CA -0.140 58.068 58.200 0.013 0.000 1.018 191 S CB 1.109 64.315 63.200 0.011 0.000 0.899 191 S HN 0.785 nan 8.310 nan 0.000 0.542 192 A N 2.044 124.870 122.820 0.010 0.000 1.978 192 A HA -0.126 4.194 4.320 0.001 0.000 0.220 192 A C 2.134 179.723 177.584 0.009 0.000 1.170 192 A CA 1.945 53.987 52.037 0.008 0.000 0.636 192 A CB -0.870 18.133 19.000 0.005 0.000 0.810 192 A HN 0.872 nan 8.150 nan 0.000 0.448 193 S N -0.616 115.089 115.700 0.008 0.000 2.575 193 S HA 0.088 4.559 4.470 0.001 0.000 0.215 193 S C -0.007 174.600 174.600 0.011 0.000 0.966 193 S CA -0.241 57.964 58.200 0.008 0.000 0.911 193 S CB -0.231 62.973 63.200 0.006 0.000 0.780 193 S HN 0.412 nan 8.310 nan 0.000 0.514 194 D N 2.622 123.032 120.400 0.015 0.000 2.382 194 D HA 0.324 4.965 4.640 0.001 0.000 0.240 194 D C 0.026 176.340 176.300 0.023 0.000 1.146 194 D CA 0.537 54.549 54.000 0.020 0.000 0.897 194 D CB 0.503 41.319 40.800 0.025 0.000 1.197 194 D HN 0.447 nan 8.370 nan 0.000 0.432 195 E N 0.346 120.561 120.200 0.025 0.000 2.266 195 E HA 0.366 4.717 4.350 0.001 0.000 0.268 195 E C -0.391 176.232 176.600 0.038 0.000 0.879 195 E CA -0.765 55.650 56.400 0.025 0.000 0.762 195 E CB 1.951 31.661 29.700 0.016 0.000 1.199 195 E HN 0.210 nan 8.360 nan 0.000 0.422 196 L N 2.816 124.063 121.223 0.040 0.000 2.456 196 L HA 0.086 4.427 4.340 0.001 0.000 0.272 196 L C 0.499 177.392 176.870 0.039 0.000 1.189 196 L CA -0.211 54.663 54.840 0.056 0.000 0.846 196 L CB -0.006 42.076 42.059 0.037 0.000 1.111 196 L HN 0.635 nan 8.230 nan 0.000 0.475 197 D N 0.285 120.717 120.400 0.053 0.000 2.411 197 D HA 0.027 4.668 4.640 0.001 0.000 0.251 197 D C 0.375 176.693 176.300 0.030 0.000 1.201 197 D CA -0.515 53.508 54.000 0.038 0.000 0.996 197 D CB 0.652 41.477 40.800 0.042 0.000 1.101 197 D HN 0.361 nan 8.370 nan 0.000 0.504 198 D N -0.621 119.792 120.400 0.022 0.000 2.178 198 D HA -0.155 4.486 4.640 0.001 0.000 0.201 198 D C 1.754 178.067 176.300 0.021 0.000 0.980 198 D CA 1.153 55.160 54.000 0.013 0.000 0.842 198 D CB -0.337 40.468 40.800 0.009 0.000 0.948 198 D HN 0.363 nan 8.370 nan 0.000 0.472 199 S N -0.126 115.597 115.700 0.037 0.000 2.368 199 S HA -0.153 4.317 4.470 0.001 0.000 0.224 199 S C 1.836 176.486 174.600 0.084 0.000 1.029 199 S CA 1.060 59.291 58.200 0.051 0.000 0.988 199 S CB 0.005 63.238 63.200 0.056 0.000 0.838 199 S HN 0.236 nan 8.310 nan 0.000 0.462 200 Q N 0.120 119.985 119.800 0.108 0.000 2.079 200 Q HA -0.063 4.278 4.340 0.001 0.000 0.200 200 Q C 2.286 178.273 176.000 -0.022 0.000 0.974 200 Q CA 1.653 57.563 55.803 0.178 0.000 0.840 200 Q CB -0.321 28.560 28.738 0.238 0.000 0.898 200 Q HN 0.431 nan 8.270 nan 0.000 0.430 201 V N 1.045 120.928 119.914 -0.050 0.000 2.255 201 V HA -0.328 3.793 4.120 0.001 0.000 0.247 201 V C 2.340 178.376 176.094 -0.098 0.000 1.051 201 V CA 2.294 64.525 62.300 -0.116 0.000 1.018 201 V CB -0.586 31.198 31.823 -0.066 0.000 0.641 201 V HN 0.319 nan 8.190 nan 0.000 0.445 202 R N -0.326 120.159 120.500 -0.025 0.000 2.096 202 R HA -0.230 4.110 4.340 0.001 0.000 0.235 202 R C 2.373 178.706 176.300 0.054 0.000 1.127 202 R CA 1.896 58.001 56.100 0.010 0.000 0.968 202 R CB -0.251 30.061 30.300 0.020 0.000 0.861 202 R HN 0.504 nan 8.270 nan 0.000 0.440 203 Q N 0.275 120.126 119.800 0.084 0.000 2.123 203 Q HA -0.115 4.226 4.340 0.001 0.000 0.199 203 Q C 2.014 178.115 176.000 0.170 0.000 0.966 203 Q CA 1.903 57.833 55.803 0.210 0.000 0.845 203 Q CB -0.131 28.800 28.738 0.322 0.000 0.907 203 Q HN 0.401 nan 8.270 nan 0.000 0.439 204 M N -0.788 118.671 119.600 -0.236 0.000 2.117 204 M HA -0.156 4.325 4.480 0.001 0.000 0.262 204 M C 1.666 177.776 176.300 -0.316 0.000 1.065 204 M CA 1.279 56.118 55.300 -0.768 0.000 1.114 204 M CB -0.108 31.613 32.600 -1.465 0.000 1.361 204 M HN 0.422 nan 8.290 nan 0.000 0.408 205 L N 0.218 121.346 121.223 -0.159 0.000 2.046 205 L HA -0.166 4.175 4.340 0.001 0.000 0.208 205 L C 2.073 178.960 176.870 0.028 0.000 1.077 205 L CA 1.894 56.696 54.840 -0.063 0.000 0.747 205 L CB -1.080 40.961 42.059 -0.030 0.000 0.896 205 L HN 0.437 nan 8.230 nan 0.000 0.432 206 F N 0.462 120.402 119.950 -0.017 0.000 2.134 206 F HA -0.209 4.319 4.527 0.001 0.000 0.299 206 F C 2.083 177.920 175.800 0.062 0.000 1.097 206 F CA 1.958 59.976 58.000 0.029 0.000 1.264 206 F CB -0.435 38.592 39.000 0.045 0.000 1.001 206 F HN 0.195 nan 8.300 nan 0.000 0.479 207 D N 0.702 121.129 120.400 0.046 0.000 2.117 207 D HA -0.165 4.476 4.640 0.001 0.000 0.197 207 D C 2.456 178.743 176.300 -0.023 0.000 0.987 207 D CA 1.485 55.499 54.000 0.023 0.000 0.829 207 D CB -0.522 40.494 40.800 0.360 0.000 0.961 207 D HN 0.355 nan 8.370 nan 0.000 0.460 208 L N 0.620 121.841 121.223 -0.004 0.000 2.109 208 L HA -0.110 4.231 4.340 0.001 0.000 0.207 208 L C 2.464 179.354 176.870 0.034 0.000 1.086 208 L CA 0.939 55.833 54.840 0.090 0.000 0.760 208 L CB -0.208 41.890 42.059 0.065 0.000 0.910 208 L HN 0.020 nan 8.230 nan 0.000 0.437 209 E N -0.535 119.629 120.200 -0.060 0.000 2.077 209 E HA -0.263 4.087 4.350 0.001 0.000 0.193 209 E C 2.306 178.832 176.600 -0.124 0.000 0.989 209 E CA 1.488 57.851 56.400 -0.062 0.000 0.800 209 E CB 0.036 29.698 29.700 -0.063 0.000 0.746 209 E HN 0.296 nan 8.360 nan 0.000 0.452 210 S N -0.481 115.043 115.700 -0.293 0.000 2.368 210 S HA -0.136 4.335 4.470 0.001 0.000 0.225 210 S C 1.965 176.477 174.600 -0.148 0.000 1.030 210 S CA 1.231 59.255 58.200 -0.294 0.000 0.999 210 S CB -0.244 62.662 63.200 -0.490 0.000 0.844 210 S HN 0.438 nan 8.310 nan 0.000 0.459 211 A N -0.001 122.771 122.820 -0.079 0.000 1.930 211 A HA -0.017 4.304 4.320 0.001 0.000 0.217 211 A C 2.000 179.438 177.584 -0.243 0.000 1.175 211 A CA 1.555 53.597 52.037 0.008 0.000 0.627 211 A CB -1.112 18.054 19.000 0.276 0.000 0.815 211 A HN 0.744 nan 8.150 nan 0.000 0.443 212 Y N 1.629 121.489 120.300 -0.734 0.000 2.145 212 Y HA -0.223 4.328 4.550 0.001 0.000 0.286 212 Y C 2.094 177.812 175.900 -0.304 0.000 1.145 212 Y CA 2.116 59.620 58.100 -0.993 0.000 1.148 212 Y CB -0.323 37.687 38.460 -0.750 0.000 0.981 212 Y HN 0.320 nan 8.280 nan 0.000 0.507 213 N N 0.504 119.034 118.700 -0.283 0.000 2.166 213 N HA -0.142 4.598 4.740 0.001 0.000 0.186 213 N C 1.975 177.405 175.510 -0.133 0.000 1.019 213 N CA 1.371 54.270 53.050 -0.252 0.000 0.856 213 N CB -0.720 37.698 38.487 -0.115 0.000 0.993 213 N HN 0.535 nan 8.380 nan 0.000 0.426 214 A N 0.458 123.254 122.820 -0.039 0.000 1.902 214 A HA -0.113 4.208 4.320 0.001 0.000 0.217 214 A C 2.079 179.895 177.584 0.386 0.000 1.181 214 A CA 0.833 52.943 52.037 0.122 0.000 0.623 214 A CB -0.894 18.119 19.000 0.021 0.000 0.818 214 A HN 0.261 nan 8.150 nan 0.000 0.443 215 F N 1.295 121.326 119.950 0.135 0.000 2.134 215 F HA -0.168 4.360 4.527 0.001 0.000 0.299 215 F C 2.047 177.875 175.800 0.047 0.000 1.097 215 F CA 1.809 59.873 58.000 0.106 0.000 1.264 215 F CB -0.260 38.753 39.000 0.021 0.000 1.001 215 F HN 0.203 nan 8.300 nan 0.000 0.479 216 N N 0.567 119.171 118.700 -0.160 0.000 2.166 216 N HA -0.139 4.602 4.740 0.001 0.000 0.186 216 N C 2.001 177.531 175.510 0.034 0.000 1.019 216 N CA 1.069 54.033 53.050 -0.143 0.000 0.856 216 N CB -0.245 38.057 38.487 -0.308 0.000 0.993 216 N HN 0.345 nan 8.380 nan 0.000 0.426 217 R N -0.626 119.895 120.500 0.035 0.000 2.091 217 R HA -0.124 4.217 4.340 0.001 0.000 0.238 217 R C 2.034 178.390 176.300 0.094 0.000 1.136 217 R CA 1.060 57.212 56.100 0.087 0.000 0.959 217 R CB -0.539 29.823 30.300 0.104 0.000 0.856 217 R HN 0.225 nan 8.270 nan 0.000 0.437 218 F N 1.565 121.481 119.950 -0.057 0.000 2.126 218 F HA -0.171 4.357 4.527 0.000 0.000 0.299 218 F C 1.863 177.471 175.800 -0.321 0.000 1.096 218 F CA 1.460 59.333 58.000 -0.211 0.000 1.255 218 F CB -0.069 38.615 39.000 -0.528 0.000 0.997 218 F HN -0.087 nan 8.300 nan 0.000 0.479 219 L N -1.121 119.902 121.223 -0.333 0.000 2.156 219 L HA -0.082 4.258 4.340 0.001 0.000 0.208 219 L C 1.015 177.563 176.870 -0.537 0.000 1.095 219 L CA 0.434 54.973 54.840 -0.501 0.000 0.770 219 L CB -0.630 41.073 42.059 -0.593 0.000 0.914 219 L HN 0.124 nan 8.230 nan 0.000 0.439 220 H N 0.000 118.958 119.070 -0.186 0.000 2.539 220 H HA 0.000 4.557 4.556 0.001 0.000 0.296 220 H CA 0.000 55.969 56.048 -0.132 0.000 1.023 220 H CB 0.000 29.702 29.762 -0.100 0.000 1.292 220 H HN 0.000 nan 8.280 nan 0.000 0.496