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 1n73_1_A DATA FIRST_RESID 103 DATA SEQUENCE EVLRELERRI IHLQRRINMQ LQQLTLLQHN IKTQVSQILR VEVDIDVALR DATA SEQUENCE ACKGSCARYL EYRLDKEKNL QLEKAASYIA NLKFERFEEV V 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 103 E HA 0.000 nan 4.350 nan 0.000 0.291 103 E C 0.000 176.607 176.600 0.011 0.000 1.382 103 E CA 0.000 56.406 56.400 0.009 0.000 0.976 103 E CB 0.000 29.705 29.700 0.008 0.000 0.812 104 V N 1.226 121.146 119.914 0.010 0.000 2.488 104 V HA -0.058 4.060 4.120 -0.003 0.000 0.246 104 V C 2.186 178.288 176.094 0.013 0.000 1.046 104 V CA 1.636 63.942 62.300 0.011 0.000 1.053 104 V CB -0.055 31.773 31.823 0.009 0.000 0.679 104 V HN 0.286 nan 8.190 nan 0.000 0.458 105 L N 0.024 121.254 121.223 0.012 0.000 2.072 105 L HA 0.057 4.395 4.340 -0.003 0.000 0.205 105 L C 2.143 179.022 176.870 0.015 0.000 1.079 105 L CA 1.751 56.598 54.840 0.013 0.000 0.752 105 L CB -0.574 41.491 42.059 0.010 0.000 0.906 105 L HN 0.075 nan 8.230 nan 0.000 0.436 106 R N -0.045 120.464 120.500 0.015 0.000 2.340 106 R HA -0.009 4.329 4.340 -0.003 0.000 0.215 106 R C 1.242 177.556 176.300 0.023 0.000 1.017 106 R CA 0.379 56.489 56.100 0.017 0.000 1.111 106 R CB -0.252 30.056 30.300 0.014 0.000 1.049 106 R HN 0.524 nan 8.270 nan 0.000 0.490 107 E N 0.091 120.305 120.200 0.024 0.000 2.192 107 E HA -0.053 4.296 4.350 -0.003 0.000 0.196 107 E C 1.540 178.163 176.600 0.038 0.000 0.922 107 E CA 0.059 56.477 56.400 0.031 0.000 0.924 107 E CB -0.486 29.228 29.700 0.023 0.000 0.911 107 E HN 0.033 nan 8.360 nan 0.000 0.478 108 L N 1.701 122.941 121.223 0.029 0.000 2.283 108 L HA -0.217 4.122 4.340 -0.003 0.000 0.217 108 L C 1.554 178.445 176.870 0.035 0.000 1.104 108 L CA 2.022 56.880 54.840 0.030 0.000 0.772 108 L CB -0.447 41.625 42.059 0.022 0.000 0.899 108 L HN 0.268 nan 8.230 nan 0.000 0.439 109 E N -0.133 120.086 120.200 0.032 0.000 2.001 109 E HA -0.249 4.099 4.350 -0.003 0.000 0.193 109 E C 2.140 178.760 176.600 0.033 0.000 0.994 109 E CA 1.342 57.757 56.400 0.026 0.000 0.815 109 E CB -0.336 29.375 29.700 0.018 0.000 0.770 109 E HN 0.647 nan 8.360 nan 0.000 0.453 110 R N 1.212 121.744 120.500 0.053 0.000 2.133 110 R HA -0.205 4.133 4.340 -0.003 0.000 0.247 110 R C 2.273 178.696 176.300 0.204 0.000 1.151 110 R CA 1.703 57.861 56.100 0.096 0.000 0.971 110 R CB -0.385 30.023 30.300 0.180 0.000 0.866 110 R HN -0.069 nan 8.270 nan 0.000 0.447 111 R N 1.174 121.768 120.500 0.156 0.000 2.082 111 R HA 0.001 4.340 4.340 -0.003 0.000 0.234 111 R C 2.283 178.646 176.300 0.105 0.000 1.136 111 R CA 2.034 58.217 56.100 0.138 0.000 0.935 111 R CB -0.537 29.805 30.300 0.071 0.000 0.842 111 R HN 0.372 nan 8.270 nan 0.000 0.430 112 I N 0.104 120.709 120.570 0.059 0.000 2.454 112 I HA -0.247 3.921 4.170 -0.003 0.000 0.254 112 I C 1.873 178.000 176.117 0.017 0.000 1.156 112 I CA 1.099 62.421 61.300 0.037 0.000 1.433 112 I CB -0.217 37.800 38.000 0.027 0.000 1.082 112 I HN 0.217 nan 8.210 nan 0.000 0.432 113 I N -0.343 120.217 120.570 -0.016 0.000 2.406 113 I HA -0.218 3.951 4.170 -0.003 0.000 0.249 113 I C 2.522 178.557 176.117 -0.136 0.000 1.122 113 I CA 0.882 62.123 61.300 -0.098 0.000 1.431 113 I CB -0.564 37.330 38.000 -0.177 0.000 1.087 113 I HN 0.274 nan 8.210 nan 0.000 0.424 114 H N 0.662 119.730 119.070 -0.002 0.000 2.389 114 H HA -0.105 4.449 4.556 -0.003 0.000 0.299 114 H C 2.351 177.674 175.328 -0.008 0.000 1.081 114 H CA 1.248 57.292 56.048 -0.006 0.000 1.345 114 H CB -0.093 29.667 29.762 -0.003 0.000 1.393 114 H HN 0.314 nan 8.280 nan 0.000 0.520 115 L N 1.022 122.306 121.223 0.103 0.000 2.042 115 L HA -0.263 4.076 4.340 -0.003 0.000 0.210 115 L C 2.371 179.258 176.870 0.028 0.000 1.076 115 L CA 1.280 56.155 54.840 0.058 0.000 0.749 115 L CB -0.161 41.926 42.059 0.047 0.000 0.893 115 L HN 0.346 nan 8.230 nan 0.000 0.432 116 Q N -0.395 119.407 119.800 0.004 0.000 1.956 116 Q HA -0.293 4.046 4.340 -0.003 0.000 0.208 116 Q C 2.164 178.137 176.000 -0.046 0.000 0.998 116 Q CA 1.904 57.691 55.803 -0.027 0.000 0.855 116 Q CB -0.408 28.294 28.738 -0.060 0.000 0.928 116 Q HN 0.477 nan 8.270 nan 0.000 0.418 117 R N 0.424 120.888 120.500 -0.060 0.000 2.276 117 R HA -0.150 4.188 4.340 -0.003 0.000 0.243 117 R C 2.256 178.543 176.300 -0.022 0.000 1.161 117 R CA 0.991 57.056 56.100 -0.058 0.000 1.007 117 R CB -0.195 30.079 30.300 -0.043 0.000 0.867 117 R HN 0.204 nan 8.270 nan 0.000 0.472 118 R N 0.436 120.938 120.500 0.003 0.000 2.075 118 R HA 0.017 4.356 4.340 -0.003 0.000 0.226 118 R C 2.094 178.397 176.300 0.004 0.000 1.114 118 R CA 0.931 57.039 56.100 0.013 0.000 0.972 118 R CB 0.051 30.369 30.300 0.029 0.000 0.869 118 R HN 0.168 nan 8.270 nan 0.000 0.437 119 I N 0.985 121.557 120.570 0.004 0.000 2.286 119 I HA -0.213 3.955 4.170 -0.003 0.000 0.245 119 I C 1.271 177.388 176.117 -0.000 0.000 1.104 119 I CA 1.041 62.349 61.300 0.013 0.000 1.397 119 I CB -0.301 37.719 38.000 0.034 0.000 1.072 119 I HN 0.171 nan 8.210 nan 0.000 0.417 120 N N 0.567 119.245 118.700 -0.035 0.000 2.272 120 N HA -0.161 4.578 4.740 -0.003 0.000 0.185 120 N C 1.745 177.228 175.510 -0.045 0.000 1.014 120 N CA 1.154 54.164 53.050 -0.068 0.000 0.870 120 N CB -0.188 38.215 38.487 -0.140 0.000 0.975 120 N HN 0.189 nan 8.380 nan 0.000 0.433 121 M N 0.602 120.184 119.600 -0.030 0.000 2.149 121 M HA -0.134 4.344 4.480 -0.003 0.000 0.261 121 M C 1.761 178.055 176.300 -0.009 0.000 1.064 121 M CA 1.534 56.822 55.300 -0.019 0.000 1.102 121 M CB -0.869 31.725 32.600 -0.010 0.000 1.369 121 M HN 0.286 nan 8.290 nan 0.000 0.408 122 Q N -0.154 119.646 119.800 -0.001 0.000 2.083 122 Q HA -0.059 4.279 4.340 -0.003 0.000 0.198 122 Q C 2.101 178.108 176.000 0.011 0.000 0.969 122 Q CA 1.024 56.831 55.803 0.008 0.000 0.838 122 Q CB -0.232 28.515 28.738 0.014 0.000 0.900 122 Q HN 0.459 nan 8.270 nan 0.000 0.436 123 L N 0.677 121.908 121.223 0.013 0.000 2.261 123 L HA -0.221 4.118 4.340 -0.003 0.000 0.216 123 L C 2.520 179.394 176.870 0.007 0.000 1.114 123 L CA 0.874 55.726 54.840 0.021 0.000 0.777 123 L CB -0.395 41.681 42.059 0.028 0.000 0.910 123 L HN 0.307 nan 8.230 nan 0.000 0.440 124 Q N -0.507 119.290 119.800 -0.006 0.000 2.123 124 Q HA -0.123 4.216 4.340 -0.003 0.000 0.196 124 Q C 2.293 178.293 176.000 -0.001 0.000 0.958 124 Q CA 0.987 56.784 55.803 -0.010 0.000 0.841 124 Q CB 0.143 28.869 28.738 -0.020 0.000 0.915 124 Q HN 0.552 nan 8.270 nan 0.000 0.455 125 Q N 0.442 120.244 119.800 0.004 0.000 2.079 125 Q HA -0.068 4.270 4.340 -0.003 0.000 0.200 125 Q C 2.309 178.320 176.000 0.018 0.000 0.974 125 Q CA 0.816 56.624 55.803 0.009 0.000 0.840 125 Q CB -0.310 28.434 28.738 0.009 0.000 0.898 125 Q HN 0.348 nan 8.270 nan 0.000 0.430 126 L N 0.446 121.680 121.223 0.019 0.000 2.127 126 L HA -0.185 4.153 4.340 -0.003 0.000 0.211 126 L C 2.406 179.296 176.870 0.032 0.000 1.089 126 L CA 1.225 56.080 54.840 0.025 0.000 0.757 126 L CB -0.606 41.468 42.059 0.025 0.000 0.899 126 L HN 0.192 nan 8.230 nan 0.000 0.434 127 T N -0.155 114.417 114.554 0.029 0.000 2.668 127 T HA -0.143 4.206 4.350 -0.003 0.000 0.262 127 T C 1.886 176.621 174.700 0.058 0.000 1.045 127 T CA 0.931 63.053 62.100 0.036 0.000 1.152 127 T CB -0.218 68.661 68.868 0.019 0.000 0.864 127 T HN 0.142 nan 8.240 nan 0.000 0.419 128 L N 1.019 122.268 121.223 0.042 0.000 2.043 128 L HA -0.073 4.265 4.340 -0.003 0.000 0.212 128 L C 2.311 179.240 176.870 0.099 0.000 1.075 128 L CA 1.759 56.632 54.840 0.055 0.000 0.752 128 L CB -1.066 41.005 42.059 0.019 0.000 0.891 128 L HN 0.338 nan 8.230 nan 0.000 0.432 129 L N -0.491 120.772 121.223 0.066 0.000 2.046 129 L HA -0.286 4.052 4.340 -0.003 0.000 0.208 129 L C 2.777 179.685 176.870 0.063 0.000 1.077 129 L CA 1.598 56.473 54.840 0.058 0.000 0.747 129 L CB -0.333 41.749 42.059 0.038 0.000 0.896 129 L HN 0.454 nan 8.230 nan 0.000 0.432 130 Q N -0.920 118.920 119.800 0.067 0.000 2.084 130 Q HA -0.288 4.050 4.340 -0.003 0.000 0.202 130 Q C 2.271 178.313 176.000 0.070 0.000 0.978 130 Q CA 1.781 57.621 55.803 0.061 0.000 0.844 130 Q CB -0.163 28.612 28.738 0.061 0.000 0.898 130 Q HN 0.574 nan 8.270 nan 0.000 0.426 131 H N 0.622 119.703 119.070 0.019 0.000 2.256 131 H HA -0.094 4.460 4.556 -0.003 0.000 0.299 131 H C 1.599 176.938 175.328 0.019 0.000 1.071 131 H CA 2.036 58.095 56.048 0.019 0.000 1.280 131 H CB -0.304 29.467 29.762 0.014 0.000 1.370 131 H HN 0.414 nan 8.280 nan 0.000 0.490 132 N N 0.374 119.160 118.700 0.144 0.000 2.069 132 N HA -0.199 4.540 4.740 -0.003 0.000 0.196 132 N C 2.292 177.784 175.510 -0.030 0.000 1.024 132 N CA 1.485 54.577 53.050 0.070 0.000 0.869 132 N CB -0.075 38.468 38.487 0.094 0.000 1.035 132 N HN 0.338 nan 8.380 nan 0.000 0.434 133 I N 1.362 121.925 120.570 -0.011 0.000 2.127 133 I HA -0.315 3.853 4.170 -0.003 0.000 0.241 133 I C 2.618 178.706 176.117 -0.049 0.000 1.075 133 I CA 1.319 62.608 61.300 -0.017 0.000 1.334 133 I CB -0.249 37.753 38.000 0.003 0.000 1.040 133 I HN 0.193 nan 8.210 nan 0.000 0.405 134 K N 0.575 120.927 120.400 -0.081 0.000 1.969 134 K HA -0.247 4.071 4.320 -0.003 0.000 0.216 134 K C 2.067 178.592 176.600 -0.124 0.000 1.048 134 K CA 2.647 58.877 56.287 -0.095 0.000 0.948 134 K CB -0.376 32.056 32.500 -0.113 0.000 0.726 134 K HN 0.444 nan 8.250 nan 0.000 0.442 135 T N -0.939 113.478 114.554 -0.228 0.000 2.918 135 T HA -0.230 4.118 4.350 -0.003 0.000 0.271 135 T C 1.793 176.446 174.700 -0.078 0.000 1.104 135 T CA 1.655 63.654 62.100 -0.168 0.000 1.114 135 T CB -0.111 68.627 68.868 -0.218 0.000 0.855 135 T HN 0.387 nan 8.240 nan 0.000 0.518 136 Q N 0.057 119.819 119.800 -0.062 0.000 2.259 136 Q HA 0.070 4.408 4.340 -0.003 0.000 0.201 136 Q C 2.326 178.314 176.000 -0.020 0.000 0.938 136 Q CA 0.506 56.292 55.803 -0.028 0.000 0.872 136 Q CB 0.099 28.828 28.738 -0.015 0.000 0.971 136 Q HN 0.496 nan 8.270 nan 0.000 0.494 137 V N 1.482 121.382 119.914 -0.023 0.000 2.324 137 V HA -0.311 3.807 4.120 -0.003 0.000 0.250 137 V C 2.465 178.552 176.094 -0.012 0.000 1.060 137 V CA 2.011 64.302 62.300 -0.014 0.000 1.042 137 V CB -1.091 30.723 31.823 -0.015 0.000 0.650 137 V HN 0.515 nan 8.190 nan 0.000 0.450 138 S N 0.059 115.747 115.700 -0.019 0.000 2.380 138 S HA -0.363 4.105 4.470 -0.003 0.000 0.213 138 S C 2.014 176.609 174.600 -0.008 0.000 1.037 138 S CA 1.714 59.906 58.200 -0.014 0.000 1.034 138 S CB -0.930 62.259 63.200 -0.019 0.000 1.022 138 S HN 0.573 nan 8.310 nan 0.000 0.418 139 Q N 0.656 120.449 119.800 -0.010 0.000 2.274 139 Q HA -0.237 4.101 4.340 -0.003 0.000 0.217 139 Q C 2.158 178.158 176.000 -0.000 0.000 1.008 139 Q CA 2.302 58.102 55.803 -0.005 0.000 0.925 139 Q CB -0.512 28.222 28.738 -0.006 0.000 0.957 139 Q HN 0.770 nan 8.270 nan 0.000 0.416 140 I N 0.029 120.600 120.570 0.001 0.000 2.315 140 I HA -0.284 3.884 4.170 -0.003 0.000 0.248 140 I C 2.082 178.208 176.117 0.014 0.000 1.117 140 I CA 0.599 61.903 61.300 0.007 0.000 1.404 140 I CB -0.171 37.835 38.000 0.009 0.000 1.071 140 I HN 0.266 nan 8.210 nan 0.000 0.419 141 L N 0.140 121.371 121.223 0.013 0.000 1.961 141 L HA -0.215 4.123 4.340 -0.003 0.000 0.210 141 L C 2.741 179.623 176.870 0.019 0.000 1.072 141 L CA 1.423 56.276 54.840 0.020 0.000 0.749 141 L CB -0.872 41.194 42.059 0.013 0.000 0.889 141 L HN 0.155 nan 8.230 nan 0.000 0.432 142 R N 0.263 120.770 120.500 0.011 0.000 2.140 142 R HA -0.197 4.141 4.340 -0.003 0.000 0.250 142 R C 2.103 178.407 176.300 0.006 0.000 1.150 142 R CA 2.028 58.133 56.100 0.008 0.000 0.966 142 R CB -0.425 29.878 30.300 0.004 0.000 0.869 142 R HN 0.173 nan 8.270 nan 0.000 0.445 143 V N 0.676 120.592 119.914 0.003 0.000 2.626 143 V HA -0.169 3.950 4.120 -0.003 0.000 0.252 143 V C 2.296 178.384 176.094 -0.010 0.000 1.067 143 V CA 2.065 64.362 62.300 -0.005 0.000 1.081 143 V CB -0.438 31.381 31.823 -0.007 0.000 0.686 143 V HN 0.492 nan 8.190 nan 0.000 0.468 144 E N 0.145 120.350 120.200 0.009 0.000 2.051 144 E HA -0.140 4.208 4.350 -0.003 0.000 0.189 144 E C 2.247 178.869 176.600 0.037 0.000 0.979 144 E CA 1.187 57.601 56.400 0.024 0.000 0.803 144 E CB 0.090 29.840 29.700 0.083 0.000 0.761 144 E HN 0.380 nan 8.360 nan 0.000 0.451 145 V N 2.013 121.954 119.914 0.044 0.000 2.392 145 V HA -0.246 3.873 4.120 -0.003 0.000 0.249 145 V C 1.749 177.858 176.094 0.024 0.000 1.059 145 V CA 2.132 64.460 62.300 0.048 0.000 1.051 145 V CB -0.499 31.345 31.823 0.035 0.000 0.658 145 V HN 0.271 nan 8.190 nan 0.000 0.455 146 D N -0.118 120.285 120.400 0.006 0.000 2.097 146 D HA -0.078 4.561 4.640 -0.003 0.000 0.197 146 D C 2.021 178.304 176.300 -0.029 0.000 0.984 146 D CA 1.210 55.205 54.000 -0.007 0.000 0.826 146 D CB -0.191 40.602 40.800 -0.010 0.000 0.973 146 D HN 0.376 nan 8.370 nan 0.000 0.460 147 I N 0.598 121.133 120.570 -0.059 0.000 2.493 147 I HA -0.228 3.940 4.170 -0.003 0.000 0.254 147 I C 1.908 177.926 176.117 -0.165 0.000 1.160 147 I CA 0.861 62.085 61.300 -0.127 0.000 1.445 147 I CB -0.024 37.859 38.000 -0.194 0.000 1.086 147 I HN -0.059 nan 8.210 nan 0.000 0.433 148 D N 0.517 120.864 120.400 -0.088 0.000 2.084 148 D HA -0.130 4.508 4.640 -0.003 0.000 0.196 148 D C 2.132 178.451 176.300 0.032 0.000 0.985 148 D CA 1.311 55.314 54.000 0.005 0.000 0.826 148 D CB 0.034 40.918 40.800 0.141 0.000 0.978 148 D HN 0.033 nan 8.370 nan 0.000 0.456 149 V N 1.418 121.348 119.914 0.027 0.000 2.220 149 V HA -0.265 3.853 4.120 -0.003 0.000 0.242 149 V C 2.684 178.791 176.094 0.021 0.000 1.041 149 V CA 2.322 64.639 62.300 0.029 0.000 0.990 149 V CB -1.402 30.432 31.823 0.019 0.000 0.634 149 V HN 0.367 nan 8.190 nan 0.000 0.452 150 A N -0.349 122.473 122.820 0.004 0.000 1.954 150 A HA -0.307 4.011 4.320 -0.003 0.000 0.222 150 A C 2.176 179.767 177.584 0.011 0.000 1.199 150 A CA 2.673 54.711 52.037 0.001 0.000 0.657 150 A CB -0.810 18.182 19.000 -0.013 0.000 0.823 150 A HN 0.508 nan 8.150 nan 0.000 0.463 151 L N -0.550 120.674 121.223 0.001 0.000 2.141 151 L HA -0.036 4.303 4.340 -0.003 0.000 0.209 151 L C 2.357 179.301 176.870 0.124 0.000 1.094 151 L CA 2.177 57.029 54.840 0.020 0.000 0.763 151 L CB -0.486 41.534 42.059 -0.066 0.000 0.908 151 L HN 0.486 nan 8.230 nan 0.000 0.437 152 R N -0.694 119.885 120.500 0.131 0.000 2.316 152 R HA 0.015 4.354 4.340 -0.003 0.000 0.202 152 R C 1.681 178.032 176.300 0.084 0.000 1.029 152 R CA 0.752 56.972 56.100 0.199 0.000 1.018 152 R CB -0.083 30.304 30.300 0.145 0.000 0.888 152 R HN 0.433 nan 8.270 nan 0.000 0.471 153 A N -0.529 122.322 122.820 0.052 0.000 2.238 153 A HA 0.005 4.323 4.320 -0.003 0.000 0.208 153 A C 1.826 179.408 177.584 -0.004 0.000 1.177 153 A CA 0.264 52.303 52.037 0.004 0.000 0.804 153 A CB -0.285 18.719 19.000 0.006 0.000 0.823 153 A HN 0.512 nan 8.150 nan 0.000 0.482 154 C N -0.785 118.548 119.300 0.054 0.000 2.485 154 C HA 0.045 4.503 4.460 -0.003 0.000 0.277 154 C C 2.454 177.423 174.990 -0.035 0.000 1.376 154 C CA 0.733 59.793 59.018 0.071 0.000 1.759 154 C CB -0.906 26.948 27.740 0.189 0.000 1.970 154 C HN 0.762 nan 8.230 nan 0.000 0.509 155 K N 1.300 121.499 120.400 -0.334 0.000 2.144 155 K HA -0.193 4.125 4.320 -0.003 0.000 0.209 155 K C 1.494 177.914 176.600 -0.301 0.000 1.047 155 K CA 1.941 57.783 56.287 -0.742 0.000 0.927 155 K CB -0.369 31.528 32.500 -1.004 0.000 0.716 155 K HN 0.548 nan 8.250 nan 0.000 0.454 156 G N -0.798 107.894 108.800 -0.181 0.000 3.707 156 G HA2 0.069 4.028 3.960 -0.003 0.000 0.286 156 G HA3 0.069 4.028 3.960 -0.003 0.000 0.286 156 G C 0.469 175.336 174.900 -0.055 0.000 1.112 156 G CA 0.163 45.201 45.100 -0.103 0.000 0.861 156 G HN 0.321 nan 8.290 nan 0.000 0.534 157 S N -1.527 114.150 115.700 -0.038 0.000 2.648 157 S HA 0.181 4.649 4.470 -0.003 0.000 0.270 157 S C 0.628 175.232 174.600 0.007 0.000 1.082 157 S CA 0.088 58.281 58.200 -0.011 0.000 1.116 157 S CB 0.324 63.522 63.200 -0.005 0.000 1.040 157 S HN 0.200 nan 8.310 nan 0.000 0.572 158 C N 1.675 120.989 119.300 0.023 0.000 2.486 158 C HA 0.892 5.351 4.460 -0.003 0.000 0.348 158 C C 2.129 177.143 174.990 0.040 0.000 1.203 158 C CA -0.190 58.851 59.018 0.039 0.000 1.911 158 C CB 1.002 28.783 27.740 0.068 0.000 2.340 158 C HN 0.588 nan 8.230 nan 0.000 0.511 159 A N 0.959 123.801 122.820 0.036 0.000 1.902 159 A HA -0.030 4.288 4.320 -0.003 0.000 0.217 159 A C 1.150 178.763 177.584 0.049 0.000 1.181 159 A CA 1.683 53.740 52.037 0.032 0.000 0.623 159 A CB -0.122 18.893 19.000 0.025 0.000 0.818 159 A HN 0.835 nan 8.150 nan 0.000 0.443 160 R N -2.953 117.586 120.500 0.065 0.000 2.803 160 R HA 0.567 4.906 4.340 -0.003 0.000 0.276 160 R C -1.656 174.736 176.300 0.153 0.000 0.978 160 R CA -0.633 55.520 56.100 0.088 0.000 0.939 160 R CB 1.203 31.535 30.300 0.054 0.000 1.179 160 R HN 0.309 nan 8.270 nan 0.000 0.472 161 Y N 3.124 123.430 120.300 0.009 0.000 2.425 161 Y HA 0.587 5.137 4.550 0.000 0.000 0.344 161 Y C -1.891 174.020 175.900 0.018 0.000 0.969 161 Y CA -1.163 56.944 58.100 0.012 0.000 1.052 161 Y CB 1.437 39.904 38.460 0.012 0.000 1.215 161 Y HN 0.569 nan 8.280 nan 0.000 0.451 162 L N 6.565 127.486 121.223 -0.504 0.000 2.388 162 L HA 0.429 4.767 4.340 -0.003 0.000 0.267 162 L C -0.489 175.985 176.870 -0.659 0.000 0.995 162 L CA -0.463 54.108 54.840 -0.449 0.000 0.864 162 L CB 0.912 42.863 42.059 -0.181 0.000 1.216 162 L HN 0.801 nan 8.230 nan 0.000 0.430 163 E N 3.306 123.078 120.200 -0.714 0.000 2.415 163 E HA 0.008 4.356 4.350 -0.003 0.000 0.262 163 E C -1.762 174.786 176.600 -0.087 0.000 1.038 163 E CA 0.028 56.175 56.400 -0.420 0.000 0.921 163 E CB 0.759 30.352 29.700 -0.178 0.000 0.950 163 E HN 0.550 nan 8.360 nan 0.000 0.438 164 Y N 3.260 123.484 120.300 -0.127 0.000 2.354 164 Y HA 0.433 4.981 4.550 -0.003 0.000 0.330 164 Y C -1.324 174.559 175.900 -0.029 0.000 1.011 164 Y CA -0.922 57.136 58.100 -0.069 0.000 1.099 164 Y CB 1.002 39.426 38.460 -0.059 0.000 1.179 164 Y HN 0.473 nan 8.280 nan 0.000 0.442 165 R N 4.613 124.924 120.500 -0.315 0.000 2.873 165 R HA 0.586 4.924 4.340 -0.003 0.000 0.264 165 R C -0.377 175.643 176.300 -0.467 0.000 1.026 165 R CA -0.722 55.241 56.100 -0.227 0.000 1.002 165 R CB 1.320 31.544 30.300 -0.126 0.000 1.174 165 R HN 0.648 nan 8.270 nan 0.000 0.488 166 L N -0.669 120.420 121.223 -0.223 0.000 2.767 166 L HA 0.332 4.671 4.340 -0.003 0.000 0.157 166 L C 0.318 177.086 176.870 -0.170 0.000 1.227 166 L CA 0.166 54.890 54.840 -0.193 0.000 1.557 166 L CB 0.050 42.083 42.059 -0.043 0.000 2.290 166 L HN 0.724 nan 8.230 nan 0.000 0.495 167 D N -1.800 118.542 120.400 -0.097 0.000 4.531 167 D HA 0.013 4.651 4.640 -0.003 0.000 0.189 167 D C -1.263 175.009 176.300 -0.047 0.000 1.789 167 D CA -0.244 53.708 54.000 -0.079 0.000 1.038 167 D CB 0.368 41.111 40.800 -0.094 0.000 2.493 167 D HN 0.318 nan 8.370 nan 0.000 0.453 168 K N 1.698 122.074 120.400 -0.040 0.000 2.201 168 K HA 0.401 4.719 4.320 -0.003 0.000 0.278 168 K C -0.335 176.253 176.600 -0.020 0.000 1.027 168 K CA -0.125 56.146 56.287 -0.027 0.000 0.909 168 K CB 1.502 33.987 32.500 -0.025 0.000 1.062 168 K HN 0.262 nan 8.250 nan 0.000 0.465 169 E N 1.918 122.108 120.200 -0.017 0.000 2.569 169 E HA 0.145 4.493 4.350 -0.003 0.000 0.205 169 E C 0.270 176.861 176.600 -0.015 0.000 1.006 169 E CA -0.260 56.132 56.400 -0.014 0.000 0.985 169 E CB 0.591 30.283 29.700 -0.014 0.000 1.060 169 E HN 0.553 nan 8.360 nan 0.000 0.460 170 K N 0.617 121.008 120.400 -0.015 0.000 2.504 170 K HA -0.044 4.274 4.320 -0.003 0.000 0.195 170 K C 1.193 177.786 176.600 -0.012 0.000 1.036 170 K CA 0.713 56.992 56.287 -0.014 0.000 0.984 170 K CB -0.004 32.488 32.500 -0.013 0.000 0.788 170 K HN 0.128 nan 8.250 nan 0.000 0.488 171 N N 1.160 119.854 118.700 -0.011 0.000 2.396 171 N HA -0.089 4.649 4.740 -0.003 0.000 0.180 171 N C 1.296 176.800 175.510 -0.010 0.000 1.028 171 N CA 0.774 53.819 53.050 -0.008 0.000 0.893 171 N CB 0.055 38.539 38.487 -0.005 0.000 0.967 171 N HN 0.134 nan 8.380 nan 0.000 0.440 172 L N -0.407 120.808 121.223 -0.014 0.000 2.446 172 L HA 0.077 4.415 4.340 -0.003 0.000 0.219 172 L C 1.720 178.574 176.870 -0.027 0.000 1.116 172 L CA 0.285 55.112 54.840 -0.020 0.000 0.844 172 L CB -0.105 41.941 42.059 -0.023 0.000 0.970 172 L HN 0.199 nan 8.230 nan 0.000 0.457 173 Q N -0.103 119.683 119.800 -0.023 0.000 2.134 173 Q HA 0.021 4.360 4.340 -0.003 0.000 0.195 173 Q C 2.320 178.310 176.000 -0.017 0.000 0.958 173 Q CA 0.957 56.744 55.803 -0.025 0.000 0.840 173 Q CB -0.267 28.458 28.738 -0.022 0.000 0.918 173 Q HN 0.429 nan 8.270 nan 0.000 0.467 174 L N 1.627 122.844 121.223 -0.010 0.000 2.017 174 L HA -0.176 4.162 4.340 -0.003 0.000 0.208 174 L C 2.623 179.494 176.870 0.002 0.000 1.073 174 L CA 1.546 56.385 54.840 -0.002 0.000 0.745 174 L CB -0.508 41.550 42.059 -0.002 0.000 0.894 174 L HN 0.291 nan 8.230 nan 0.000 0.432 175 E N 1.024 121.222 120.200 -0.003 0.000 2.077 175 E HA -0.285 4.064 4.350 -0.003 0.000 0.193 175 E C 2.069 178.671 176.600 0.003 0.000 0.989 175 E CA 1.471 57.871 56.400 0.000 0.000 0.800 175 E CB 0.077 29.773 29.700 -0.007 0.000 0.746 175 E HN 0.183 nan 8.360 nan 0.000 0.452 176 K N 0.957 121.347 120.400 -0.017 0.000 2.020 176 K HA -0.107 4.211 4.320 -0.003 0.000 0.212 176 K C 2.075 178.681 176.600 0.009 0.000 1.050 176 K CA 1.994 58.256 56.287 -0.042 0.000 0.929 176 K CB -0.901 31.549 32.500 -0.083 0.000 0.714 176 K HN 0.201 nan 8.250 nan 0.000 0.443 177 A N 0.596 123.428 122.820 0.020 0.000 1.841 177 A HA -0.032 4.286 4.320 -0.003 0.000 0.216 177 A C 1.812 179.444 177.584 0.079 0.000 1.199 177 A CA 1.898 53.969 52.037 0.058 0.000 0.621 177 A CB -1.270 17.750 19.000 0.032 0.000 0.835 177 A HN 0.402 nan 8.150 nan 0.000 0.445 178 A N -1.005 121.844 122.820 0.050 0.000 2.849 178 A HA 0.417 4.735 4.320 -0.003 0.000 0.246 178 A C 0.828 178.448 177.584 0.060 0.000 1.820 178 A CA 1.019 53.083 52.037 0.046 0.000 1.512 178 A CB -0.845 18.172 19.000 0.028 0.000 0.884 178 A HN 0.607 nan 8.150 nan 0.000 0.626 179 S N -2.724 113.036 115.700 0.100 0.000 3.784 179 S HA 0.058 4.527 4.470 -0.003 0.000 0.112 179 S C -0.068 174.666 174.600 0.224 0.000 0.832 179 S CA -0.258 58.016 58.200 0.122 0.000 1.313 179 S CB -0.406 62.855 63.200 0.102 0.000 0.938 179 S HN 0.636 nan 8.310 nan 0.000 0.711 180 Y N 1.192 121.496 120.300 0.008 0.000 2.666 180 Y HA 0.446 4.995 4.550 -0.003 0.000 0.260 180 Y C 1.061 176.966 175.900 0.008 0.000 1.089 180 Y CA -0.398 57.707 58.100 0.009 0.000 1.246 180 Y CB 0.501 38.964 38.460 0.005 0.000 1.353 180 Y HN 0.433 nan 8.280 nan 0.000 0.558 181 I N -2.243 118.380 120.570 0.088 0.000 3.806 181 I HA 0.344 4.512 4.170 -0.003 0.000 0.321 181 I C 1.482 177.601 176.117 0.003 0.000 1.315 181 I CA 0.396 61.720 61.300 0.039 0.000 1.148 181 I CB -0.255 37.768 38.000 0.038 0.000 1.028 181 I HN 0.061 nan 8.210 nan 0.000 0.415 182 A N 2.244 125.048 122.820 -0.026 0.000 2.326 182 A HA -0.255 4.064 4.320 -0.003 0.000 0.204 182 A C 1.966 179.540 177.584 -0.017 0.000 1.318 182 A CA 1.307 53.322 52.037 -0.035 0.000 0.799 182 A CB -1.225 17.719 19.000 -0.094 0.000 0.744 182 A HN 0.745 nan 8.150 nan 0.000 0.530 183 N N 0.442 119.136 118.700 -0.009 0.000 2.443 183 N HA -0.130 4.608 4.740 -0.003 0.000 0.184 183 N C 1.361 176.908 175.510 0.063 0.000 1.037 183 N CA 1.177 54.231 53.050 0.007 0.000 0.896 183 N CB -0.315 38.146 38.487 -0.043 0.000 0.959 183 N HN 0.666 nan 8.380 nan 0.000 0.442 184 L N 0.735 121.985 121.223 0.045 0.000 2.197 184 L HA -0.182 4.157 4.340 -0.003 0.000 0.215 184 L C 2.504 179.422 176.870 0.081 0.000 1.095 184 L CA 1.134 56.012 54.840 0.063 0.000 0.764 184 L CB -0.579 41.503 42.059 0.037 0.000 0.897 184 L HN 0.180 nan 8.230 nan 0.000 0.436 185 K N 0.374 120.813 120.400 0.066 0.000 2.286 185 K HA -0.205 4.113 4.320 -0.003 0.000 0.203 185 K C 1.024 177.674 176.600 0.083 0.000 1.045 185 K CA 0.397 56.715 56.287 0.051 0.000 0.935 185 K CB -0.097 32.423 32.500 0.034 0.000 0.737 185 K HN -0.010 nan 8.250 nan 0.000 0.460 186 F N 1.833 121.758 119.950 -0.042 0.000 2.703 186 F HA -0.171 4.354 4.527 -0.003 0.000 0.324 186 F C 0.319 176.067 175.800 -0.087 0.000 1.174 186 F CA 1.167 59.138 58.000 -0.048 0.000 1.367 186 F CB 0.366 39.343 39.000 -0.038 0.000 1.065 186 F HN 0.410 nan 8.300 nan 0.000 0.633 187 E N 0.659 120.216 120.200 -1.071 0.000 2.373 187 E HA 0.440 4.788 4.350 -0.003 0.000 0.272 187 E C -1.567 174.409 176.600 -1.040 0.000 1.231 187 E CA -1.263 54.632 56.400 -0.841 0.000 0.906 187 E CB 0.919 30.275 29.700 -0.574 0.000 1.397 187 E HN 0.433 nan 8.360 nan 0.000 0.410 188 R N -0.721 119.266 120.500 -0.856 0.000 3.080 188 R HA 0.710 5.048 4.340 -0.003 0.000 0.248 188 R C -0.486 175.175 176.300 -1.065 0.000 1.324 188 R CA -0.707 54.968 56.100 -0.708 0.000 1.036 188 R CB -0.308 29.801 30.300 -0.318 0.000 1.360 188 R HN 0.628 nan 8.270 nan 0.000 0.479 189 F N -0.389 119.485 119.950 -0.126 0.000 1.884 189 F HA 0.241 4.766 4.527 -0.003 0.000 0.227 189 F C -0.672 175.074 175.800 -0.090 0.000 1.266 189 F CA -0.358 57.584 58.000 -0.097 0.000 1.259 189 F CB -0.281 38.670 39.000 -0.082 0.000 1.995 189 F HN 0.191 nan 8.300 nan 0.000 0.134 190 E N 2.461 122.776 120.200 0.192 0.000 7.289 190 E HA -0.129 4.219 4.350 -0.003 0.000 0.402 190 E C -0.963 175.644 176.600 0.012 0.000 0.630 190 E CA 0.716 57.151 56.400 0.058 0.000 0.967 190 E CB -1.097 28.610 29.700 0.013 0.000 0.933 190 E HN 0.512 nan 8.360 nan 0.000 0.285 191 E N -1.791 118.411 120.200 0.004 0.000 4.734 191 E HA -0.123 4.225 4.350 -0.003 0.000 0.167 191 E C -0.303 176.295 176.600 -0.003 0.000 1.498 191 E CA 1.080 57.474 56.400 -0.008 0.000 1.080 191 E CB -1.436 28.249 29.700 -0.024 0.000 1.040 191 E HN 0.370 nan 8.360 nan 0.000 0.357 192 V N -0.687 119.225 119.914 -0.003 0.000 5.335 192 V HA 0.659 4.777 4.120 -0.003 0.000 0.307 192 V C 0.949 177.038 176.094 -0.010 0.000 1.594 192 V CA -0.373 61.925 62.300 -0.003 0.000 0.784 192 V CB 0.967 32.791 31.823 0.001 0.000 1.311 192 V HN 0.546 nan 8.190 nan 0.000 0.439 193 V N 0.000 119.906 119.914 -0.013 0.000 2.409 193 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 193 V CA 0.000 62.290 62.300 -0.016 0.000 1.235 193 V CB 0.000 31.810 31.823 -0.021 0.000 1.184 193 V HN 0.000 nan 8.190 nan 0.000 0.556