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 1lwu_1_G DATA FIRST_RESID 95 DATA SEQUENCE NELEVRYSEV LRELERRIIH LQRRINMQLQ QLTLLQHNIK TQVSQILRVE DATA SEQUENCE VDIDVALRAC KGSCARYLEY RLDKEKNLQL EKAASYIANL KFERFEEVV 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 95 N HA 0.000 nan 4.740 nan 0.000 0.220 95 N C 0.000 175.523 175.510 0.021 0.000 1.280 95 N CA 0.000 53.061 53.050 0.019 0.000 0.885 95 N CB 0.000 38.496 38.487 0.015 0.000 1.341 96 E N 1.747 121.958 120.200 0.018 0.000 2.179 96 E HA 0.195 4.546 4.350 0.001 0.000 0.236 96 E C 1.855 178.474 176.600 0.032 0.000 0.843 96 E CA 0.179 56.591 56.400 0.020 0.000 1.245 96 E CB -0.292 29.415 29.700 0.012 0.000 1.113 96 E HN 0.159 nan 8.360 nan 0.000 0.548 97 L N 1.416 122.657 121.223 0.031 0.000 2.261 97 L HA -0.202 4.138 4.340 0.001 0.000 0.216 97 L C 2.469 179.393 176.870 0.089 0.000 1.114 97 L CA 1.041 55.913 54.840 0.053 0.000 0.777 97 L CB -0.800 41.278 42.059 0.032 0.000 0.910 97 L HN 0.267 nan 8.230 nan 0.000 0.440 98 E N 1.367 121.604 120.200 0.061 0.000 2.082 98 E HA -0.247 4.104 4.350 0.001 0.000 0.215 98 E C 1.960 178.640 176.600 0.134 0.000 1.048 98 E CA 2.569 59.020 56.400 0.085 0.000 0.869 98 E CB -0.563 29.165 29.700 0.047 0.000 0.773 98 E HN 0.210 nan 8.360 nan 0.000 0.466 99 V N 0.632 120.596 119.914 0.084 0.000 2.488 99 V HA -0.098 4.022 4.120 0.001 0.000 0.246 99 V C 2.690 178.822 176.094 0.064 0.000 1.046 99 V CA 1.772 64.111 62.300 0.066 0.000 1.053 99 V CB -0.652 31.193 31.823 0.037 0.000 0.679 99 V HN 0.304 nan 8.190 nan 0.000 0.458 100 R N -0.593 119.951 120.500 0.072 0.000 2.096 100 R HA -0.259 4.082 4.340 0.001 0.000 0.240 100 R C 2.392 178.742 176.300 0.083 0.000 1.139 100 R CA 2.475 58.613 56.100 0.064 0.000 0.952 100 R CB -0.457 29.883 30.300 0.065 0.000 0.854 100 R HN 0.637 nan 8.270 nan 0.000 0.436 101 Y N 0.240 120.542 120.300 0.002 0.000 2.153 101 Y HA -0.095 4.455 4.550 0.000 0.000 0.289 101 Y C 2.423 178.325 175.900 0.003 0.000 1.127 101 Y CA 1.846 59.947 58.100 0.003 0.000 1.131 101 Y CB -0.651 37.810 38.460 0.003 0.000 0.995 101 Y HN 0.015 nan 8.280 nan 0.000 0.505 102 S N -0.032 115.668 115.700 -0.001 0.000 2.528 102 S HA -0.174 4.297 4.470 0.001 0.000 0.244 102 S C 1.580 176.100 174.600 -0.133 0.000 0.982 102 S CA 1.473 59.612 58.200 -0.102 0.000 0.953 102 S CB -0.435 62.792 63.200 0.045 0.000 0.754 102 S HN 0.708 nan 8.310 nan 0.000 0.529 103 E N -0.112 120.021 120.200 -0.112 0.000 2.079 103 E HA 0.033 4.383 4.350 0.001 0.000 0.191 103 E C 1.654 178.182 176.600 -0.121 0.000 0.961 103 E CA 0.832 57.181 56.400 -0.084 0.000 0.823 103 E CB -0.080 29.596 29.700 -0.041 0.000 0.789 103 E HN 0.324 nan 8.360 nan 0.000 0.459 104 V N 2.207 122.034 119.914 -0.146 0.000 3.398 104 V HA -0.157 3.963 4.120 0.001 0.000 0.275 104 V C 1.750 177.722 176.094 -0.203 0.000 1.207 104 V CA 1.075 63.290 62.300 -0.141 0.000 1.189 104 V CB -0.565 31.196 31.823 -0.104 0.000 0.838 104 V HN 0.234 nan 8.190 nan 0.000 0.546 105 L N -0.905 120.165 121.223 -0.255 0.000 2.515 105 L HA 0.184 4.524 4.340 0.001 0.000 0.202 105 L C 2.623 179.418 176.870 -0.126 0.000 1.056 105 L CA 0.475 55.175 54.840 -0.233 0.000 0.847 105 L CB 0.041 41.893 42.059 -0.344 0.000 1.131 105 L HN 0.065 nan 8.230 nan 0.000 0.484 106 R N -0.242 120.193 120.500 -0.108 0.000 2.148 106 R HA -0.104 4.237 4.340 0.001 0.000 0.227 106 R C 0.959 177.229 176.300 -0.051 0.000 1.103 106 R CA 0.622 56.684 56.100 -0.063 0.000 0.983 106 R CB -0.029 30.240 30.300 -0.051 0.000 0.874 106 R HN 0.147 nan 8.270 nan 0.000 0.451 107 E N 0.932 121.096 120.200 -0.060 0.000 2.304 107 E HA -0.011 4.339 4.350 0.001 0.000 0.212 107 E C 0.164 176.739 176.600 -0.041 0.000 1.185 107 E CA 0.097 56.469 56.400 -0.046 0.000 1.326 107 E CB 0.360 30.032 29.700 -0.047 0.000 1.283 107 E HN 0.107 nan 8.360 nan 0.000 0.440 108 L N -0.689 120.511 121.223 -0.039 0.000 4.183 108 L HA 0.186 4.526 4.340 0.001 0.000 0.406 108 L C 1.077 177.938 176.870 -0.016 0.000 1.119 108 L CA 0.427 55.251 54.840 -0.027 0.000 1.467 108 L CB 0.306 42.339 42.059 -0.044 0.000 1.684 108 L HN 0.026 nan 8.230 nan 0.000 0.633 109 E N -0.589 119.599 120.200 -0.021 0.000 2.400 109 E HA 0.040 4.390 4.350 0.001 0.000 0.195 109 E C 1.541 178.143 176.600 0.003 0.000 1.012 109 E CA 0.239 56.633 56.400 -0.010 0.000 0.875 109 E CB 0.361 30.049 29.700 -0.019 0.000 0.859 109 E HN 0.464 nan 8.360 nan 0.000 0.498 110 R N -0.148 120.354 120.500 0.004 0.000 2.103 110 R HA 0.155 4.495 4.340 0.001 0.000 0.212 110 R C 2.405 178.738 176.300 0.055 0.000 1.107 110 R CA 0.303 56.414 56.100 0.019 0.000 1.025 110 R CB -0.264 30.035 30.300 -0.001 0.000 0.929 110 R HN -0.055 nan 8.270 nan 0.000 0.456 111 R N 1.058 121.585 120.500 0.045 0.000 2.261 111 R HA -0.102 4.238 4.340 0.001 0.000 0.236 111 R C 1.475 177.836 176.300 0.102 0.000 1.141 111 R CA 0.997 57.152 56.100 0.091 0.000 1.001 111 R CB 0.045 30.376 30.300 0.051 0.000 0.866 111 R HN 0.151 nan 8.270 nan 0.000 0.468 112 I N 0.163 120.769 120.570 0.059 0.000 2.731 112 I HA -0.132 4.039 4.170 0.001 0.000 0.260 112 I C 1.960 178.098 176.117 0.035 0.000 1.138 112 I CA 0.563 61.886 61.300 0.038 0.000 1.461 112 I CB -0.498 37.516 38.000 0.024 0.000 1.128 112 I HN 0.120 nan 8.210 nan 0.000 0.438 113 I N 0.384 120.982 120.570 0.047 0.000 2.546 113 I HA -0.237 3.933 4.170 0.001 0.000 0.255 113 I C 2.555 178.705 176.117 0.056 0.000 1.163 113 I CA 1.273 62.596 61.300 0.038 0.000 1.457 113 I CB -1.437 36.584 38.000 0.035 0.000 1.092 113 I HN 0.301 nan 8.210 nan 0.000 0.434 114 H N 1.418 120.484 119.070 -0.007 0.000 2.307 114 H HA -0.125 4.431 4.556 0.000 0.000 0.303 114 H C 1.897 177.223 175.328 -0.004 0.000 1.073 114 H CA 1.499 57.543 56.048 -0.007 0.000 1.338 114 H CB -0.351 29.406 29.762 -0.007 0.000 1.389 114 H HN 0.116 nan 8.280 nan 0.000 0.503 115 L N 0.748 121.869 121.223 -0.170 0.000 2.549 115 L HA -0.052 4.289 4.340 0.001 0.000 0.230 115 L C 2.126 178.914 176.870 -0.137 0.000 1.162 115 L CA 1.336 56.050 54.840 -0.211 0.000 0.834 115 L CB -0.587 41.434 42.059 -0.063 0.000 0.947 115 L HN 0.408 nan 8.230 nan 0.000 0.452 116 Q N -0.335 119.411 119.800 -0.090 0.000 2.096 116 Q HA -0.165 4.175 4.340 0.001 0.000 0.197 116 Q C 2.359 178.316 176.000 -0.070 0.000 0.964 116 Q CA 1.549 57.322 55.803 -0.051 0.000 0.838 116 Q CB -0.164 28.562 28.738 -0.021 0.000 0.906 116 Q HN 0.492 nan 8.270 nan 0.000 0.444 117 R N -0.010 120.432 120.500 -0.097 0.000 2.103 117 R HA -0.200 4.141 4.340 0.001 0.000 0.234 117 R C 2.232 178.474 176.300 -0.097 0.000 1.132 117 R CA 2.033 58.080 56.100 -0.087 0.000 0.925 117 R CB -0.217 30.035 30.300 -0.080 0.000 0.842 117 R HN 0.222 nan 8.270 nan 0.000 0.430 118 R N 0.213 120.620 120.500 -0.156 0.000 2.136 118 R HA -0.177 4.164 4.340 0.001 0.000 0.242 118 R C 2.299 178.559 176.300 -0.067 0.000 1.131 118 R CA 2.228 58.259 56.100 -0.116 0.000 0.937 118 R CB -0.692 29.519 30.300 -0.150 0.000 0.863 118 R HN 0.380 nan 8.270 nan 0.000 0.435 119 I N 0.840 121.372 120.570 -0.062 0.000 3.241 119 I HA -0.140 4.031 4.170 0.001 0.000 0.280 119 I C 1.424 177.534 176.117 -0.012 0.000 1.320 119 I CA 0.728 62.012 61.300 -0.028 0.000 1.413 119 I CB -0.358 37.631 38.000 -0.018 0.000 1.060 119 I HN 0.266 nan 8.210 nan 0.000 0.500 120 N N 0.296 118.981 118.700 -0.025 0.000 2.397 120 N HA 0.063 4.803 4.740 0.001 0.000 0.190 120 N C 1.690 177.187 175.510 -0.022 0.000 1.099 120 N CA 0.103 53.141 53.050 -0.020 0.000 0.876 120 N CB 0.204 38.669 38.487 -0.036 0.000 1.143 120 N HN 0.131 nan 8.380 nan 0.000 0.468 121 M N 0.224 119.808 119.600 -0.027 0.000 2.236 121 M HA -0.024 4.456 4.480 0.001 0.000 0.266 121 M C 1.169 177.461 176.300 -0.013 0.000 1.070 121 M CA 1.316 56.603 55.300 -0.022 0.000 1.137 121 M CB 0.141 32.725 32.600 -0.027 0.000 1.378 121 M HN 0.133 nan 8.290 nan 0.000 0.426 122 Q N 0.280 120.073 119.800 -0.012 0.000 2.437 122 Q HA -0.095 4.246 4.340 0.001 0.000 0.210 122 Q C 1.858 177.861 176.000 0.006 0.000 0.972 122 Q CA 0.892 56.693 55.803 -0.003 0.000 0.903 122 Q CB -0.052 28.683 28.738 -0.005 0.000 0.967 122 Q HN 0.565 nan 8.270 nan 0.000 0.486 123 L N 0.014 121.241 121.223 0.007 0.000 2.084 123 L HA -0.151 4.189 4.340 0.001 0.000 0.202 123 L C 2.405 179.284 176.870 0.015 0.000 1.074 123 L CA 1.016 55.867 54.840 0.018 0.000 0.757 123 L CB -0.406 41.668 42.059 0.024 0.000 0.918 123 L HN 0.212 nan 8.230 nan 0.000 0.444 124 Q N -0.119 119.683 119.800 0.003 0.000 2.061 124 Q HA -0.274 4.067 4.340 0.001 0.000 0.204 124 Q C 2.235 178.239 176.000 0.006 0.000 0.984 124 Q CA 1.716 57.519 55.803 -0.000 0.000 0.846 124 Q CB -0.187 28.544 28.738 -0.011 0.000 0.902 124 Q HN 0.556 nan 8.270 nan 0.000 0.421 125 Q N 0.195 119.998 119.800 0.005 0.000 2.002 125 Q HA -0.186 4.155 4.340 0.001 0.000 0.204 125 Q C 2.056 178.067 176.000 0.018 0.000 0.988 125 Q CA 1.106 56.914 55.803 0.010 0.000 0.843 125 Q CB -0.205 28.537 28.738 0.007 0.000 0.908 125 Q HN 0.255 nan 8.270 nan 0.000 0.420 126 L N 0.402 121.636 121.223 0.019 0.000 2.353 126 L HA -0.126 4.214 4.340 0.001 0.000 0.220 126 L C 2.194 179.086 176.870 0.036 0.000 1.133 126 L CA 1.544 56.400 54.840 0.026 0.000 0.798 126 L CB -0.621 41.452 42.059 0.025 0.000 0.922 126 L HN 0.208 nan 8.230 nan 0.000 0.445 127 T N -1.112 113.463 114.554 0.036 0.000 2.942 127 T HA -0.029 4.321 4.350 0.001 0.000 0.265 127 T C 1.888 176.622 174.700 0.058 0.000 1.062 127 T CA 0.872 62.999 62.100 0.045 0.000 1.139 127 T CB 0.009 68.896 68.868 0.032 0.000 0.883 127 T HN 0.181 nan 8.240 nan 0.000 0.468 128 L N 0.231 121.481 121.223 0.046 0.000 2.034 128 L HA 0.092 4.433 4.340 0.001 0.000 0.203 128 L C 2.322 179.244 176.870 0.088 0.000 1.074 128 L CA 0.565 55.442 54.840 0.062 0.000 0.748 128 L CB -0.572 41.507 42.059 0.033 0.000 0.905 128 L HN 0.183 nan 8.230 nan 0.000 0.439 129 L N 0.266 121.522 121.223 0.055 0.000 2.270 129 L HA -0.282 4.058 4.340 0.001 0.000 0.217 129 L C 2.510 179.406 176.870 0.043 0.000 1.107 129 L CA 1.735 56.601 54.840 0.043 0.000 0.772 129 L CB -0.659 41.416 42.059 0.027 0.000 0.902 129 L HN 0.366 nan 8.230 nan 0.000 0.439 130 Q N -1.797 118.038 119.800 0.058 0.000 2.096 130 Q HA -0.234 4.107 4.340 0.001 0.000 0.197 130 Q C 2.250 178.286 176.000 0.060 0.000 0.964 130 Q CA 1.306 57.139 55.803 0.051 0.000 0.838 130 Q CB -0.364 28.411 28.738 0.062 0.000 0.906 130 Q HN 0.733 nan 8.270 nan 0.000 0.444 131 H N 0.488 119.562 119.070 0.006 0.000 2.428 131 H HA 0.016 4.572 4.556 0.000 0.000 0.296 131 H C 1.236 176.564 175.328 0.000 0.000 1.062 131 H CA 1.391 57.442 56.048 0.004 0.000 1.350 131 H CB 0.125 29.893 29.762 0.010 0.000 1.403 131 H HN 0.420 nan 8.280 nan 0.000 0.533 132 N N 0.262 118.994 118.700 0.054 0.000 2.142 132 N HA -0.087 4.653 4.740 0.001 0.000 0.186 132 N C 2.073 177.541 175.510 -0.071 0.000 1.023 132 N CA 1.021 54.070 53.050 -0.002 0.000 0.852 132 N CB 0.197 38.715 38.487 0.052 0.000 0.998 132 N HN 0.306 nan 8.380 nan 0.000 0.424 133 I N 1.327 121.868 120.570 -0.048 0.000 2.493 133 I HA -0.196 3.974 4.170 0.001 0.000 0.254 133 I C 2.548 178.612 176.117 -0.090 0.000 1.160 133 I CA 0.781 62.050 61.300 -0.053 0.000 1.445 133 I CB -0.144 37.837 38.000 -0.032 0.000 1.086 133 I HN 0.104 nan 8.210 nan 0.000 0.433 134 K N 1.073 121.392 120.400 -0.136 0.000 2.148 134 K HA -0.162 4.159 4.320 0.001 0.000 0.204 134 K C 2.073 178.557 176.600 -0.193 0.000 1.050 134 K CA 2.117 58.303 56.287 -0.167 0.000 0.942 134 K CB -0.153 32.227 32.500 -0.199 0.000 0.724 134 K HN 0.445 nan 8.250 nan 0.000 0.446 135 T N -1.945 112.458 114.554 -0.251 0.000 2.939 135 T HA -0.072 4.278 4.350 0.001 0.000 0.254 135 T C 2.034 176.675 174.700 -0.098 0.000 1.041 135 T CA 0.715 62.704 62.100 -0.185 0.000 1.142 135 T CB -0.168 68.577 68.868 -0.204 0.000 0.874 135 T HN 0.246 nan 8.240 nan 0.000 0.452 136 Q N 0.482 120.233 119.800 -0.081 0.000 2.061 136 Q HA -0.097 4.243 4.340 0.001 0.000 0.204 136 Q C 2.376 178.350 176.000 -0.043 0.000 0.984 136 Q CA 1.659 57.434 55.803 -0.047 0.000 0.846 136 Q CB -0.466 28.252 28.738 -0.035 0.000 0.902 136 Q HN 0.420 nan 8.270 nan 0.000 0.421 137 V N 0.156 120.038 119.914 -0.053 0.000 2.568 137 V HA -0.230 3.890 4.120 0.001 0.000 0.253 137 V C 2.146 178.215 176.094 -0.041 0.000 1.072 137 V CA 2.220 64.493 62.300 -0.045 0.000 1.084 137 V CB -0.205 31.585 31.823 -0.054 0.000 0.676 137 V HN 0.490 nan 8.190 nan 0.000 0.469 138 S N -1.245 114.424 115.700 -0.051 0.000 2.356 138 S HA -0.205 4.266 4.470 0.001 0.000 0.219 138 S C 2.030 176.613 174.600 -0.028 0.000 1.036 138 S CA 1.605 59.780 58.200 -0.041 0.000 0.965 138 S CB -0.336 62.833 63.200 -0.051 0.000 0.864 138 S HN 0.772 nan 8.310 nan 0.000 0.471 139 Q N 0.284 120.067 119.800 -0.030 0.000 2.112 139 Q HA -0.136 4.204 4.340 0.001 0.000 0.206 139 Q C 2.012 178.004 176.000 -0.014 0.000 0.987 139 Q CA 1.911 57.702 55.803 -0.020 0.000 0.858 139 Q CB -0.272 28.454 28.738 -0.020 0.000 0.905 139 Q HN 0.529 nan 8.270 nan 0.000 0.420 140 I N 0.785 121.347 120.570 -0.014 0.000 2.208 140 I HA -0.252 3.918 4.170 0.001 0.000 0.245 140 I C 2.382 178.500 176.117 0.001 0.000 1.097 140 I CA 0.840 62.137 61.300 -0.006 0.000 1.363 140 I CB -1.043 36.954 38.000 -0.005 0.000 1.051 140 I HN 0.367 nan 8.210 nan 0.000 0.413 141 L N 0.899 122.121 121.223 -0.002 0.000 2.141 141 L HA -0.136 4.204 4.340 0.001 0.000 0.209 141 L C 2.703 179.577 176.870 0.007 0.000 1.094 141 L CA 1.566 56.409 54.840 0.006 0.000 0.763 141 L CB -0.719 41.339 42.059 -0.002 0.000 0.908 141 L HN 0.099 nan 8.230 nan 0.000 0.437 142 R N -1.256 119.243 120.500 -0.001 0.000 2.070 142 R HA -0.131 4.209 4.340 0.001 0.000 0.232 142 R C 2.168 178.467 176.300 -0.003 0.000 1.138 142 R CA 1.916 58.014 56.100 -0.002 0.000 0.936 142 R CB -0.478 29.819 30.300 -0.006 0.000 0.839 142 R HN 0.265 nan 8.270 nan 0.000 0.429 143 V N 1.743 121.653 119.914 -0.007 0.000 2.324 143 V HA -0.254 3.866 4.120 0.001 0.000 0.250 143 V C 2.441 178.524 176.094 -0.018 0.000 1.060 143 V CA 1.919 64.209 62.300 -0.016 0.000 1.042 143 V CB -0.527 31.286 31.823 -0.017 0.000 0.650 143 V HN 0.439 nan 8.190 nan 0.000 0.450 144 E N -0.306 119.898 120.200 0.007 0.000 2.086 144 E HA -0.240 4.110 4.350 0.001 0.000 0.200 144 E C 2.256 178.879 176.600 0.038 0.000 1.012 144 E CA 1.855 58.280 56.400 0.041 0.000 0.812 144 E CB -0.457 29.284 29.700 0.069 0.000 0.743 144 E HN 0.446 nan 8.360 nan 0.000 0.453 145 V N 0.915 120.845 119.914 0.027 0.000 2.649 145 V HA -0.171 3.949 4.120 0.001 0.000 0.248 145 V C 1.385 177.477 176.094 -0.002 0.000 1.054 145 V CA 1.787 64.103 62.300 0.027 0.000 1.073 145 V CB -0.148 31.690 31.823 0.025 0.000 0.699 145 V HN 0.109 nan 8.190 nan 0.000 0.463 146 D N 0.249 120.638 120.400 -0.018 0.000 2.097 146 D HA -0.133 4.507 4.640 0.001 0.000 0.195 146 D C 1.994 178.259 176.300 -0.058 0.000 0.989 146 D CA 1.704 55.686 54.000 -0.029 0.000 0.827 146 D CB -0.220 40.563 40.800 -0.028 0.000 0.966 146 D HN 0.442 nan 8.370 nan 0.000 0.456 147 I N 0.597 121.108 120.570 -0.098 0.000 2.286 147 I HA -0.257 3.913 4.170 0.001 0.000 0.248 147 I C 2.029 178.011 176.117 -0.226 0.000 1.115 147 I CA 1.095 62.286 61.300 -0.182 0.000 1.392 147 I CB -0.179 37.659 38.000 -0.269 0.000 1.065 147 I HN -0.034 nan 8.210 nan 0.000 0.418 148 D N 0.846 121.146 120.400 -0.166 0.000 2.092 148 D HA -0.164 4.477 4.640 0.001 0.000 0.193 148 D C 2.144 178.446 176.300 0.004 0.000 0.994 148 D CA 1.440 55.413 54.000 -0.044 0.000 0.828 148 D CB 0.021 40.882 40.800 0.102 0.000 0.963 148 D HN 0.067 nan 8.370 nan 0.000 0.450 149 V N 0.675 120.588 119.914 -0.001 0.000 2.343 149 V HA -0.192 3.929 4.120 0.001 0.000 0.247 149 V C 2.539 178.630 176.094 -0.004 0.000 1.051 149 V CA 1.768 64.072 62.300 0.007 0.000 1.036 149 V CB -0.953 30.870 31.823 0.000 0.000 0.654 149 V HN 0.369 nan 8.190 nan 0.000 0.451 150 A N 0.048 122.852 122.820 -0.027 0.000 1.841 150 A HA -0.146 4.174 4.320 0.001 0.000 0.214 150 A C 2.194 179.771 177.584 -0.011 0.000 1.195 150 A CA 1.810 53.831 52.037 -0.027 0.000 0.611 150 A CB -0.685 18.288 19.000 -0.045 0.000 0.835 150 A HN 0.461 nan 8.150 nan 0.000 0.443 151 L N -0.951 120.260 121.223 -0.021 0.000 2.051 151 L HA -0.264 4.076 4.340 0.001 0.000 0.214 151 L C 2.781 179.732 176.870 0.135 0.000 1.076 151 L CA 1.970 56.835 54.840 0.042 0.000 0.758 151 L CB -0.531 41.534 42.059 0.009 0.000 0.890 151 L HN 0.455 nan 8.230 nan 0.000 0.433 152 R N 0.146 120.717 120.500 0.118 0.000 2.200 152 R HA -0.169 4.171 4.340 0.001 0.000 0.234 152 R C 2.271 178.542 176.300 -0.047 0.000 1.127 152 R CA 1.116 57.277 56.100 0.102 0.000 0.989 152 R CB -0.163 30.186 30.300 0.081 0.000 0.869 152 R HN 0.394 nan 8.270 nan 0.000 0.459 153 A N -0.150 122.655 122.820 -0.025 0.000 2.019 153 A HA -0.153 4.168 4.320 0.001 0.000 0.219 153 A C 2.215 179.756 177.584 -0.073 0.000 1.164 153 A CA 1.385 53.391 52.037 -0.051 0.000 0.644 153 A CB -0.547 18.437 19.000 -0.028 0.000 0.805 153 A HN 0.568 nan 8.150 nan 0.000 0.449 154 C N -0.539 118.738 119.300 -0.038 0.000 2.448 154 C HA 0.014 4.474 4.460 0.001 0.000 0.280 154 C C 2.534 177.457 174.990 -0.112 0.000 1.398 154 C CA 0.859 59.866 59.018 -0.018 0.000 1.774 154 C CB -1.143 26.647 27.740 0.084 0.000 1.888 154 C HN 0.783 nan 8.230 nan 0.000 0.519 155 K N 1.686 121.827 120.400 -0.432 0.000 2.074 155 K HA -0.157 4.163 4.320 0.001 0.000 0.209 155 K C 1.719 178.125 176.600 -0.325 0.000 1.048 155 K CA 2.031 57.831 56.287 -0.811 0.000 0.926 155 K CB -0.459 31.195 32.500 -1.411 0.000 0.713 155 K HN 0.485 nan 8.250 nan 0.000 0.444 156 G N -0.683 107.977 108.800 -0.233 0.000 3.314 156 G HA2 0.003 3.964 3.960 0.001 0.000 0.238 156 G HA3 0.003 3.964 3.960 0.001 0.000 0.238 156 G C 0.753 175.608 174.900 -0.074 0.000 1.184 156 G CA 0.236 45.259 45.100 -0.128 0.000 0.806 156 G HN 0.364 nan 8.290 nan 0.000 0.536 157 S N -1.608 114.055 115.700 -0.061 0.000 2.648 157 S HA 0.205 4.676 4.470 0.001 0.000 0.270 157 S C 0.480 175.075 174.600 -0.009 0.000 1.080 157 S CA -0.086 58.097 58.200 -0.029 0.000 1.159 157 S CB 0.310 63.495 63.200 -0.025 0.000 1.091 157 S HN 0.211 nan 8.310 nan 0.000 0.605 158 C N 1.370 120.672 119.300 0.003 0.000 2.562 158 C HA 0.867 5.327 4.460 0.001 0.000 0.332 158 C C 2.045 177.056 174.990 0.035 0.000 1.201 158 C CA -0.322 58.712 59.018 0.026 0.000 1.803 158 C CB 1.046 28.816 27.740 0.049 0.000 2.328 158 C HN 0.533 nan 8.230 nan 0.000 0.500 159 A N 1.284 124.124 122.820 0.033 0.000 1.851 159 A HA -0.090 4.230 4.320 0.001 0.000 0.216 159 A C 1.232 178.848 177.584 0.053 0.000 1.195 159 A CA 1.816 53.873 52.037 0.034 0.000 0.622 159 A CB -0.224 18.791 19.000 0.026 0.000 0.831 159 A HN 0.827 nan 8.150 nan 0.000 0.444 160 R N -1.665 118.874 120.500 0.065 0.000 2.445 160 R HA 0.451 4.792 4.340 0.001 0.000 0.308 160 R C -1.361 175.028 176.300 0.147 0.000 0.961 160 R CA -0.739 55.412 56.100 0.084 0.000 0.862 160 R CB 0.513 30.843 30.300 0.050 0.000 1.144 160 R HN 0.316 nan 8.270 nan 0.000 0.447 161 Y N 5.323 125.628 120.300 0.010 0.000 2.326 161 Y HA 0.282 4.832 4.550 0.001 0.000 0.337 161 Y C 0.033 175.944 175.900 0.019 0.000 1.023 161 Y CA -0.978 57.130 58.100 0.013 0.000 1.143 161 Y CB 0.794 39.262 38.460 0.013 0.000 1.183 161 Y HN 0.747 nan 8.280 nan 0.000 0.485 162 L N 2.732 123.784 121.223 -0.285 0.000 2.077 162 L HA 0.177 4.517 4.340 0.001 0.000 0.225 162 L C -0.429 176.007 176.870 -0.723 0.000 1.117 162 L CA 0.777 55.399 54.840 -0.362 0.000 2.064 162 L CB 0.137 42.129 42.059 -0.112 0.000 1.738 162 L HN 0.825 nan 8.230 nan 0.000 0.927 163 E N -2.438 117.468 120.200 -0.490 0.000 3.995 163 E HA 0.097 4.447 4.350 0.001 0.000 0.410 163 E C -1.898 174.710 176.600 0.013 0.000 1.229 163 E CA -0.409 55.800 56.400 -0.317 0.000 1.847 163 E CB -0.333 29.184 29.700 -0.305 0.000 0.989 163 E HN 0.239 nan 8.360 nan 0.000 0.392 164 Y N 3.238 123.500 120.300 -0.063 0.000 2.504 164 Y HA 0.603 5.154 4.550 0.000 0.000 0.344 164 Y C -0.027 175.863 175.900 -0.016 0.000 1.023 164 Y CA -0.459 57.623 58.100 -0.030 0.000 1.020 164 Y CB 1.118 39.577 38.460 -0.002 0.000 1.282 164 Y HN 0.727 nan 8.280 nan 0.000 0.454 165 R N 4.045 124.106 120.500 -0.730 0.000 2.668 165 R HA 0.822 5.163 4.340 0.001 0.000 0.268 165 R C -1.703 174.367 176.300 -0.383 0.000 1.232 165 R CA -0.647 55.167 56.100 -0.477 0.000 1.166 165 R CB 0.892 30.932 30.300 -0.432 0.000 1.179 165 R HN 0.775 nan 8.270 nan 0.000 0.606 166 L N 0.533 121.642 121.223 -0.191 0.000 4.183 166 L HA 0.144 4.484 4.340 0.001 0.000 0.258 166 L C -1.870 174.973 176.870 -0.044 0.000 1.023 166 L CA -0.090 54.708 54.840 -0.071 0.000 1.100 166 L CB 1.625 43.694 42.059 0.018 0.000 1.868 166 L HN 1.241 nan 8.230 nan 0.000 0.511 167 D N 2.773 123.155 120.400 -0.030 0.000 5.043 167 D HA 0.096 4.736 4.640 0.001 0.000 0.375 167 D C -1.490 174.799 176.300 -0.018 0.000 1.792 167 D CA -0.538 53.449 54.000 -0.022 0.000 1.029 167 D CB 0.538 41.320 40.800 -0.031 0.000 1.492 167 D HN 0.295 nan 8.370 nan 0.000 0.657 168 K N -0.092 120.296 120.400 -0.020 0.000 7.314 168 K HA -0.128 4.192 4.320 0.001 0.000 0.694 168 K C -0.109 176.483 176.600 -0.014 0.000 2.568 168 K CA 0.935 57.211 56.287 -0.018 0.000 1.889 168 K CB -0.653 31.835 32.500 -0.019 0.000 2.060 168 K HN 0.646 nan 8.250 nan 0.000 0.284 169 E N 1.972 122.164 120.200 -0.014 0.000 2.465 169 E HA 0.118 4.469 4.350 0.001 0.000 0.209 169 E C 0.636 177.226 176.600 -0.016 0.000 0.951 169 E CA 0.479 56.871 56.400 -0.013 0.000 0.997 169 E CB 0.331 30.025 29.700 -0.010 0.000 1.025 169 E HN 0.452 nan 8.360 nan 0.000 0.500 170 K N 0.842 121.233 120.400 -0.015 0.000 2.589 170 K HA -0.062 4.258 4.320 0.001 0.000 0.195 170 K C 0.644 177.232 176.600 -0.020 0.000 1.040 170 K CA 0.966 57.244 56.287 -0.016 0.000 0.950 170 K CB -0.020 32.471 32.500 -0.015 0.000 0.781 170 K HN 0.166 nan 8.250 nan 0.000 0.486 171 N N 0.271 118.958 118.700 -0.021 0.000 2.460 171 N HA -0.035 4.705 4.740 0.001 0.000 0.193 171 N C 1.514 177.005 175.510 -0.032 0.000 1.080 171 N CA 0.172 53.208 53.050 -0.024 0.000 0.869 171 N CB -0.020 38.456 38.487 -0.018 0.000 1.201 171 N HN 0.081 nan 8.380 nan 0.000 0.457 172 L N 0.797 122.003 121.223 -0.028 0.000 2.599 172 L HA 0.102 4.442 4.340 0.001 0.000 0.230 172 L C 1.628 178.472 176.870 -0.044 0.000 1.141 172 L CA 0.554 55.374 54.840 -0.034 0.000 0.877 172 L CB 0.157 42.202 42.059 -0.023 0.000 1.009 172 L HN -0.000 nan 8.230 nan 0.000 0.447 173 Q N -0.712 119.064 119.800 -0.040 0.000 2.514 173 Q HA 0.110 4.451 4.340 0.001 0.000 0.208 173 Q C 1.955 177.922 176.000 -0.056 0.000 0.938 173 Q CA 0.602 56.380 55.803 -0.042 0.000 0.892 173 Q CB -0.161 28.564 28.738 -0.022 0.000 1.050 173 Q HN 0.421 nan 8.270 nan 0.000 0.595 174 L N 2.489 123.685 121.223 -0.044 0.000 2.642 174 L HA -0.165 4.175 4.340 0.001 0.000 0.236 174 L C 2.100 178.931 176.870 -0.065 0.000 1.169 174 L CA 0.832 55.645 54.840 -0.044 0.000 0.851 174 L CB -0.339 41.702 42.059 -0.030 0.000 0.968 174 L HN 0.387 nan 8.230 nan 0.000 0.453 175 E N 0.166 120.315 120.200 -0.085 0.000 2.057 175 E HA -0.138 4.213 4.350 0.001 0.000 0.190 175 E C 1.805 178.296 176.600 -0.181 0.000 0.969 175 E CA 0.205 56.540 56.400 -0.108 0.000 0.812 175 E CB -0.150 29.492 29.700 -0.097 0.000 0.777 175 E HN 0.301 nan 8.360 nan 0.000 0.455 176 K N 0.879 121.136 120.400 -0.238 0.000 2.283 176 K HA 0.043 4.363 4.320 0.001 0.000 0.202 176 K C 2.136 178.459 176.600 -0.462 0.000 1.048 176 K CA 0.890 56.884 56.287 -0.488 0.000 0.948 176 K CB -0.042 32.207 32.500 -0.418 0.000 0.742 176 K HN 0.226 nan 8.250 nan 0.000 0.458 177 A N 1.706 124.412 122.820 -0.191 0.000 1.841 177 A HA -0.043 4.278 4.320 0.001 0.000 0.214 177 A C 2.375 179.929 177.584 -0.051 0.000 1.195 177 A CA 1.651 53.645 52.037 -0.070 0.000 0.611 177 A CB -0.749 18.232 19.000 -0.031 0.000 0.835 177 A HN 0.288 nan 8.150 nan 0.000 0.443 178 A N -0.975 121.807 122.820 -0.063 0.000 2.172 178 A HA 0.038 4.359 4.320 0.001 0.000 0.216 178 A C 2.289 179.852 177.584 -0.036 0.000 1.154 178 A CA 1.834 53.851 52.037 -0.033 0.000 0.701 178 A CB -0.576 18.404 19.000 -0.034 0.000 0.789 178 A HN 0.552 nan 8.150 nan 0.000 0.465 179 S N -1.852 113.780 115.700 -0.113 0.000 2.425 179 S HA 0.011 4.481 4.470 0.001 0.000 0.225 179 S C 1.602 176.231 174.600 0.048 0.000 1.024 179 S CA 0.585 58.722 58.200 -0.106 0.000 0.951 179 S CB -0.391 62.647 63.200 -0.270 0.000 0.796 179 S HN 0.703 nan 8.310 nan 0.000 0.498 180 Y N 1.494 121.805 120.300 0.019 0.000 2.510 180 Y HA 0.291 4.842 4.550 0.000 0.000 0.273 180 Y C 1.387 177.299 175.900 0.021 0.000 1.119 180 Y CA -0.181 57.931 58.100 0.020 0.000 1.286 180 Y CB 0.035 38.504 38.460 0.015 0.000 1.061 180 Y HN 0.329 nan 8.280 nan 0.000 0.542 181 I N -1.149 119.517 120.570 0.161 0.000 3.205 181 I HA 0.204 4.374 4.170 0.001 0.000 0.283 181 I C 1.083 177.253 176.117 0.089 0.000 1.157 181 I CA 0.179 61.539 61.300 0.099 0.000 1.675 181 I CB -0.366 37.670 38.000 0.061 0.000 1.241 181 I HN 0.015 nan 8.210 nan 0.000 0.669 182 A N 1.841 124.729 122.820 0.113 0.000 2.259 182 A HA 0.082 4.402 4.320 0.001 0.000 0.208 182 A C 1.537 179.173 177.584 0.087 0.000 1.201 182 A CA -0.047 52.049 52.037 0.099 0.000 0.824 182 A CB -0.573 18.497 19.000 0.115 0.000 0.838 182 A HN 0.639 nan 8.150 nan 0.000 0.485 183 N N 0.649 119.396 118.700 0.079 0.000 2.651 183 N HA -0.100 4.641 4.740 0.001 0.000 0.193 183 N C 0.585 176.150 175.510 0.091 0.000 1.149 183 N CA 0.689 53.785 53.050 0.077 0.000 0.933 183 N CB -0.306 38.205 38.487 0.040 0.000 0.974 183 N HN 0.594 nan 8.380 nan 0.000 0.448 184 L N 0.705 121.975 121.223 0.078 0.000 2.933 184 L HA 0.082 4.422 4.340 0.001 0.000 0.258 184 L C 1.865 178.782 176.870 0.078 0.000 1.253 184 L CA 0.340 55.222 54.840 0.070 0.000 1.096 184 L CB -0.461 41.630 42.059 0.054 0.000 1.432 184 L HN 0.092 nan 8.230 nan 0.000 0.418 185 K N 0.252 120.719 120.400 0.113 0.000 2.412 185 K HA 0.062 4.382 4.320 0.001 0.000 0.201 185 K C 0.683 177.364 176.600 0.135 0.000 1.275 185 K CA -0.472 55.878 56.287 0.104 0.000 0.910 185 K CB 0.284 32.848 32.500 0.106 0.000 1.346 185 K HN 0.025 nan 8.250 nan 0.000 0.490 186 F N 3.925 123.896 119.950 0.035 0.000 2.264 186 F HA -0.156 4.372 4.527 0.000 0.000 0.397 186 F C -0.394 175.425 175.800 0.032 0.000 0.979 186 F CA 1.255 59.284 58.000 0.049 0.000 0.973 186 F CB -0.020 39.006 39.000 0.043 0.000 0.825 186 F HN 0.099 nan 8.300 nan 0.000 0.508 187 E N 4.565 124.622 120.200 -0.239 0.000 2.145 187 E HA 0.209 4.559 4.350 0.001 0.000 0.262 187 E C -0.344 176.059 176.600 -0.328 0.000 0.883 187 E CA -1.297 54.956 56.400 -0.246 0.000 0.748 187 E CB 1.151 30.677 29.700 -0.290 0.000 1.140 187 E HN 0.352 nan 8.360 nan 0.000 0.417 188 R N 2.198 122.576 120.500 -0.203 0.000 2.537 188 R HA 0.041 4.381 4.340 0.001 0.000 0.280 188 R C -0.076 176.205 176.300 -0.031 0.000 1.058 188 R CA 0.426 56.486 56.100 -0.065 0.000 1.057 188 R CB 0.159 30.463 30.300 0.008 0.000 0.973 188 R HN 0.455 nan 8.270 nan 0.000 0.438 189 F N 1.403 121.273 119.950 -0.133 0.000 2.698 189 F HA 0.079 4.606 4.527 0.001 0.000 0.295 189 F C 1.235 177.002 175.800 -0.054 0.000 1.124 189 F CA 0.480 58.427 58.000 -0.089 0.000 1.426 189 F CB -0.032 38.916 39.000 -0.086 0.000 1.120 189 F HN 0.685 nan 8.300 nan 0.000 0.583 190 E N 1.234 121.513 120.200 0.131 0.000 2.301 190 E HA -0.043 4.307 4.350 0.001 0.000 0.195 190 E C 0.821 177.442 176.600 0.036 0.000 1.171 190 E CA 0.308 56.751 56.400 0.071 0.000 1.142 190 E CB -0.612 29.123 29.700 0.059 0.000 1.218 190 E HN 0.679 nan 8.360 nan 0.000 0.448 191 E N -0.017 120.191 120.200 0.012 0.000 2.290 191 E HA 0.052 4.403 4.350 0.001 0.000 0.197 191 E C 0.501 177.091 176.600 -0.016 0.000 0.948 191 E CA -0.148 56.245 56.400 -0.012 0.000 0.895 191 E CB 0.254 29.928 29.700 -0.045 0.000 0.865 191 E HN 0.035 nan 8.360 nan 0.000 0.486 192 V N 2.580 122.483 119.914 -0.019 0.000 2.732 192 V HA 0.106 4.226 4.120 0.001 0.000 0.297 192 V C 0.626 176.720 176.094 0.001 0.000 1.060 192 V CA -0.697 61.593 62.300 -0.017 0.000 1.038 192 V CB 1.637 33.444 31.823 -0.027 0.000 1.003 192 V HN 0.058 nan 8.190 nan 0.000 0.481 193 V N 0.000 119.913 119.914 -0.001 0.000 2.409 193 V HA 0.000 4.120 4.120 0.001 0.000 0.244 193 V CA 0.000 62.302 62.300 0.003 0.000 1.235 193 V CB 0.000 31.823 31.823 0.001 0.000 1.184 193 V HN 0.000 nan 8.190 nan 0.000 0.556