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_D 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 0.000 175.521 175.510 0.019 0.000 1.280 95 N CA 0.000 53.060 53.050 0.017 0.000 0.885 95 N CB 0.000 38.500 38.487 0.021 0.000 1.341 96 E N 0.533 120.740 120.200 0.013 0.000 2.136 96 E HA -0.179 4.171 4.350 -0.000 0.000 0.208 96 E C 0.730 177.341 176.600 0.018 0.000 1.035 96 E CA 1.363 57.770 56.400 0.013 0.000 0.838 96 E CB 0.015 29.720 29.700 0.007 0.000 0.748 96 E HN 0.485 nan 8.360 nan 0.000 0.459 97 L N 0.496 121.729 121.223 0.017 0.000 3.066 97 L HA 0.086 4.426 4.340 -0.000 0.000 0.265 97 L C 1.181 178.073 176.870 0.038 0.000 1.232 97 L CA 0.224 55.078 54.840 0.023 0.000 1.031 97 L CB 0.405 42.466 42.059 0.004 0.000 1.379 97 L HN -0.052 nan 8.230 nan 0.000 0.563 98 E N -2.602 117.627 120.200 0.048 0.000 2.330 98 E HA 0.037 4.387 4.350 -0.000 0.000 0.200 98 E C 1.558 178.227 176.600 0.116 0.000 0.922 98 E CA 0.789 57.238 56.400 0.081 0.000 0.935 98 E CB -0.389 29.341 29.700 0.051 0.000 0.917 98 E HN 0.074 nan 8.360 nan 0.000 0.491 99 V N 2.042 121.999 119.914 0.072 0.000 2.214 99 V HA -0.345 3.775 4.120 -0.000 0.000 0.247 99 V C 2.458 178.590 176.094 0.063 0.000 1.051 99 V CA 2.667 65.001 62.300 0.057 0.000 1.003 99 V CB -0.775 31.070 31.823 0.036 0.000 0.635 99 V HN 0.278 nan 8.190 nan 0.000 0.447 100 R N -0.935 119.605 120.500 0.067 0.000 2.132 100 R HA -0.267 4.073 4.340 -0.000 0.000 0.233 100 R C 2.268 178.615 176.300 0.078 0.000 1.125 100 R CA 2.440 58.577 56.100 0.061 0.000 0.914 100 R CB -1.128 29.211 30.300 0.065 0.000 0.845 100 R HN 0.568 nan 8.270 nan 0.000 0.431 101 Y N 2.033 122.334 120.300 0.002 0.000 1.938 101 Y HA -0.373 4.177 4.550 -0.000 0.000 0.253 101 Y C 2.611 178.513 175.900 0.003 0.000 1.163 101 Y CA 2.183 60.285 58.100 0.002 0.000 1.086 101 Y CB -0.771 37.691 38.460 0.003 0.000 0.928 101 Y HN 0.007 nan 8.280 nan 0.000 0.493 102 S N -0.010 115.723 115.700 0.055 0.000 2.407 102 S HA -0.289 4.181 4.470 -0.000 0.000 0.235 102 S C 1.753 176.287 174.600 -0.110 0.000 1.036 102 S CA 1.713 59.874 58.200 -0.066 0.000 1.013 102 S CB -0.597 62.660 63.200 0.095 0.000 0.820 102 S HN 0.793 nan 8.310 nan 0.000 0.476 103 E N 0.316 120.478 120.200 -0.062 0.000 2.230 103 E HA 0.025 4.375 4.350 -0.000 0.000 0.192 103 E C 1.616 178.167 176.600 -0.083 0.000 0.987 103 E CA 0.615 56.982 56.400 -0.055 0.000 0.841 103 E CB -0.218 29.470 29.700 -0.021 0.000 0.783 103 E HN 0.292 nan 8.360 nan 0.000 0.481 104 V N 0.912 120.757 119.914 -0.116 0.000 2.809 104 V HA -0.140 3.980 4.120 -0.000 0.000 0.256 104 V C 2.021 178.013 176.094 -0.169 0.000 1.080 104 V CA 0.908 63.137 62.300 -0.117 0.000 1.102 104 V CB -0.158 31.602 31.823 -0.104 0.000 0.705 104 V HN 0.246 nan 8.190 nan 0.000 0.475 105 L N 0.809 121.878 121.223 -0.256 0.000 2.127 105 L HA 0.002 4.341 4.340 -0.000 0.000 0.203 105 L C 2.401 179.191 176.870 -0.133 0.000 1.080 105 L CA 1.543 56.230 54.840 -0.255 0.000 0.768 105 L CB -0.401 41.429 42.059 -0.381 0.000 0.924 105 L HN 0.395 nan 8.230 nan 0.000 0.444 106 R N -1.195 119.243 120.500 -0.103 0.000 2.363 106 R HA 0.030 4.370 4.340 -0.000 0.000 0.236 106 R C 1.096 177.368 176.300 -0.047 0.000 0.966 106 R CA 0.545 56.610 56.100 -0.058 0.000 1.100 106 R CB -0.154 30.122 30.300 -0.041 0.000 1.125 106 R HN 0.161 nan 8.270 nan 0.000 0.514 107 E N 0.350 120.515 120.200 -0.059 0.000 2.539 107 E HA 0.165 4.515 4.350 -0.000 0.000 0.215 107 E C 1.227 177.803 176.600 -0.040 0.000 0.965 107 E CA 0.023 56.396 56.400 -0.045 0.000 1.019 107 E CB 0.213 29.884 29.700 -0.049 0.000 1.059 107 E HN 0.375 nan 8.360 nan 0.000 0.496 108 L N 0.203 121.398 121.223 -0.046 0.000 2.145 108 L HA 0.098 4.438 4.340 -0.000 0.000 0.201 108 L C 1.825 178.686 176.870 -0.015 0.000 1.075 108 L CA 0.938 55.758 54.840 -0.033 0.000 0.773 108 L CB -0.028 42.005 42.059 -0.044 0.000 0.936 108 L HN 0.185 nan 8.230 nan 0.000 0.451 109 E N 0.178 120.367 120.200 -0.017 0.000 2.110 109 E HA -0.275 4.075 4.350 -0.000 0.000 0.193 109 E C 1.989 178.595 176.600 0.010 0.000 0.988 109 E CA 1.156 57.555 56.400 -0.002 0.000 0.804 109 E CB -0.084 29.614 29.700 -0.005 0.000 0.745 109 E HN 0.376 nan 8.360 nan 0.000 0.458 110 R N 1.175 121.675 120.500 0.001 0.000 2.328 110 R HA -0.082 4.257 4.340 -0.000 0.000 0.207 110 R C 1.994 178.304 176.300 0.017 0.000 1.056 110 R CA 1.227 57.331 56.100 0.007 0.000 1.016 110 R CB 0.001 30.295 30.300 -0.011 0.000 0.872 110 R HN -0.013 nan 8.270 nan 0.000 0.471 111 R N -0.355 120.156 120.500 0.018 0.000 2.250 111 R HA 0.257 4.597 4.340 -0.000 0.000 0.194 111 R C 1.637 177.973 176.300 0.060 0.000 0.927 111 R CA 0.148 56.265 56.100 0.028 0.000 1.052 111 R CB 0.261 30.562 30.300 0.003 0.000 1.055 111 R HN 0.286 nan 8.270 nan 0.000 0.537 112 I N 0.414 121.009 120.570 0.042 0.000 2.585 112 I HA -0.083 4.087 4.170 -0.000 0.000 0.254 112 I C 2.136 178.276 176.117 0.040 0.000 1.129 112 I CA 0.555 61.877 61.300 0.037 0.000 1.455 112 I CB 0.099 38.111 38.000 0.020 0.000 1.111 112 I HN 0.173 nan 8.210 nan 0.000 0.433 113 I N 0.435 121.030 120.570 0.041 0.000 2.756 113 I HA -0.329 3.841 4.170 -0.000 0.000 0.262 113 I C 2.364 178.500 176.117 0.032 0.000 1.225 113 I CA 1.340 62.657 61.300 0.028 0.000 1.472 113 I CB -0.057 37.960 38.000 0.028 0.000 1.094 113 I HN 0.302 nan 8.210 nan 0.000 0.454 114 H N 0.468 119.528 119.070 -0.018 0.000 2.384 114 H HA -0.013 4.543 4.556 -0.000 0.000 0.300 114 H C 2.069 177.383 175.328 -0.023 0.000 1.057 114 H CA 1.351 57.386 56.048 -0.022 0.000 1.370 114 H CB -0.060 29.691 29.762 -0.018 0.000 1.417 114 H HN 0.238 nan 8.280 nan 0.000 0.527 115 L N 0.320 121.550 121.223 0.012 0.000 2.270 115 L HA -0.263 4.077 4.340 -0.000 0.000 0.217 115 L C 2.086 178.901 176.870 -0.092 0.000 1.107 115 L CA 1.124 55.947 54.840 -0.028 0.000 0.772 115 L CB -0.183 41.887 42.059 0.018 0.000 0.902 115 L HN 0.486 nan 8.230 nan 0.000 0.439 116 Q N -0.822 118.915 119.800 -0.104 0.000 1.994 116 Q HA -0.174 4.166 4.340 -0.000 0.000 0.198 116 Q C 2.218 178.090 176.000 -0.213 0.000 0.976 116 Q CA 0.957 56.682 55.803 -0.130 0.000 0.828 116 Q CB -0.480 28.198 28.738 -0.101 0.000 0.894 116 Q HN 0.364 nan 8.270 nan 0.000 0.432 117 R N 1.328 121.672 120.500 -0.260 0.000 2.200 117 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 117 R C 2.129 178.245 176.300 -0.307 0.000 1.127 117 R CA 1.326 57.253 56.100 -0.289 0.000 0.989 117 R CB -0.045 30.064 30.300 -0.319 0.000 0.869 117 R HN 0.180 nan 8.270 nan 0.000 0.459 118 R N -0.118 120.175 120.500 -0.345 0.000 2.075 118 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 118 R C 2.082 178.298 176.300 -0.140 0.000 1.114 118 R CA 0.874 56.837 56.100 -0.228 0.000 0.972 118 R CB -0.165 30.026 30.300 -0.182 0.000 0.869 118 R HN 0.057 nan 8.270 nan 0.000 0.437 119 I N 2.223 122.714 120.570 -0.132 0.000 2.286 119 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 119 I C 1.575 177.606 176.117 -0.143 0.000 1.115 119 I CA 1.202 62.446 61.300 -0.094 0.000 1.392 119 I CB -1.495 36.473 38.000 -0.053 0.000 1.065 119 I HN 0.270 nan 8.210 nan 0.000 0.418 120 N N 0.843 119.412 118.700 -0.218 0.000 2.043 120 N HA -0.172 4.568 4.740 -0.000 0.000 0.193 120 N C 1.951 177.368 175.510 -0.154 0.000 1.037 120 N CA 1.385 54.289 53.050 -0.244 0.000 0.851 120 N CB -0.348 37.980 38.487 -0.264 0.000 1.027 120 N HN 0.342 nan 8.380 nan 0.000 0.422 121 M N 1.055 120.578 119.600 -0.128 0.000 2.108 121 M HA -0.189 4.291 4.480 -0.000 0.000 0.261 121 M C 2.017 178.279 176.300 -0.063 0.000 1.066 121 M CA 1.496 56.745 55.300 -0.086 0.000 1.107 121 M CB -0.405 32.149 32.600 -0.076 0.000 1.356 121 M HN 0.191 nan 8.290 nan 0.000 0.406 122 Q N 0.061 119.824 119.800 -0.061 0.000 2.234 122 Q HA -0.119 4.221 4.340 -0.000 0.000 0.206 122 Q C 1.762 177.746 176.000 -0.025 0.000 0.980 122 Q CA 1.006 56.789 55.803 -0.034 0.000 0.869 122 Q CB -0.136 28.587 28.738 -0.025 0.000 0.912 122 Q HN 0.576 nan 8.270 nan 0.000 0.436 123 L N 0.100 121.298 121.223 -0.042 0.000 2.567 123 L HA -0.028 4.312 4.340 -0.000 0.000 0.225 123 L C 2.108 178.961 176.870 -0.029 0.000 1.119 123 L CA 0.019 54.844 54.840 -0.026 0.000 0.871 123 L CB -0.037 42.001 42.059 -0.035 0.000 1.036 123 L HN 0.173 nan 8.230 nan 0.000 0.459 124 Q N 0.235 120.010 119.800 -0.041 0.000 2.062 124 Q HA -0.136 4.204 4.340 -0.000 0.000 0.196 124 Q C 2.021 178.012 176.000 -0.016 0.000 0.967 124 Q CA 1.375 57.158 55.803 -0.034 0.000 0.832 124 Q CB -0.069 28.644 28.738 -0.042 0.000 0.899 124 Q HN 0.572 nan 8.270 nan 0.000 0.442 125 Q N 0.359 120.151 119.800 -0.014 0.000 2.083 125 Q HA -0.008 4.332 4.340 -0.000 0.000 0.198 125 Q C 2.281 178.286 176.000 0.009 0.000 0.969 125 Q CA 0.712 56.514 55.803 -0.002 0.000 0.838 125 Q CB -0.007 28.728 28.738 -0.004 0.000 0.900 125 Q HN 0.249 nan 8.270 nan 0.000 0.436 126 L N 0.086 121.313 121.223 0.008 0.000 2.131 126 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 126 L C 2.243 179.130 176.870 0.028 0.000 1.092 126 L CA 1.104 55.954 54.840 0.018 0.000 0.759 126 L CB -0.430 41.639 42.059 0.018 0.000 0.903 126 L HN 0.289 nan 8.230 nan 0.000 0.435 127 T N 0.064 114.632 114.554 0.024 0.000 2.737 127 T HA -0.143 4.206 4.350 -0.000 0.000 0.265 127 T C 1.850 176.581 174.700 0.053 0.000 1.038 127 T CA 0.933 63.054 62.100 0.034 0.000 1.144 127 T CB -0.142 68.737 68.868 0.019 0.000 0.866 127 T HN 0.173 nan 8.240 nan 0.000 0.434 128 L N 1.118 122.364 121.223 0.038 0.000 2.093 128 L HA 0.076 4.416 4.340 -0.000 0.000 0.208 128 L C 2.142 179.056 176.870 0.073 0.000 1.085 128 L CA 1.634 56.503 54.840 0.048 0.000 0.755 128 L CB -1.087 40.983 42.059 0.018 0.000 0.904 128 L HN 0.232 nan 8.230 nan 0.000 0.435 129 L N 0.255 121.509 121.223 0.050 0.000 2.362 129 L HA -0.158 4.182 4.340 -0.000 0.000 0.219 129 L C 2.574 179.475 176.870 0.051 0.000 1.134 129 L CA 1.514 56.381 54.840 0.045 0.000 0.807 129 L CB -0.595 41.482 42.059 0.030 0.000 0.927 129 L HN 0.482 nan 8.230 nan 0.000 0.447 130 Q N -1.827 118.012 119.800 0.064 0.000 2.123 130 Q HA -0.213 4.127 4.340 -0.000 0.000 0.196 130 Q C 2.101 178.140 176.000 0.064 0.000 0.958 130 Q CA 0.888 56.726 55.803 0.059 0.000 0.841 130 Q CB -0.275 28.500 28.738 0.062 0.000 0.915 130 Q HN 0.640 nan 8.270 nan 0.000 0.455 131 H N 0.524 119.604 119.070 0.016 0.000 2.495 131 H HA 0.018 4.574 4.556 0.000 0.000 0.287 131 H C 1.063 176.401 175.328 0.016 0.000 1.033 131 H CA 1.313 57.370 56.048 0.017 0.000 1.307 131 H CB 0.311 30.081 29.762 0.012 0.000 1.401 131 H HN 0.436 nan 8.280 nan 0.000 0.555 132 N N -0.096 118.657 118.700 0.088 0.000 2.173 132 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 132 N C 2.082 177.587 175.510 -0.008 0.000 1.025 132 N CA 0.683 53.763 53.050 0.050 0.000 0.852 132 N CB 0.342 38.868 38.487 0.065 0.000 0.998 132 N HN 0.221 nan 8.380 nan 0.000 0.427 133 I N 1.568 122.136 120.570 -0.002 0.000 2.264 133 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 133 I C 2.463 178.559 176.117 -0.035 0.000 1.111 133 I CA 1.012 62.307 61.300 -0.009 0.000 1.382 133 I CB -0.159 37.844 38.000 0.004 0.000 1.060 133 I HN 0.122 nan 8.210 nan 0.000 0.418 134 K N 1.630 121.987 120.400 -0.072 0.000 2.020 134 K HA -0.210 4.110 4.320 -0.000 0.000 0.212 134 K C 1.540 178.066 176.600 -0.124 0.000 1.050 134 K CA 2.333 58.550 56.287 -0.116 0.000 0.929 134 K CB -0.717 31.642 32.500 -0.234 0.000 0.714 134 K HN 0.382 nan 8.250 nan 0.000 0.443 135 T N -1.651 112.808 114.554 -0.158 0.000 3.330 135 T HA 0.158 4.508 4.350 -0.000 0.000 0.249 135 T C 1.074 175.750 174.700 -0.039 0.000 0.980 135 T CA -0.158 61.883 62.100 -0.099 0.000 0.920 135 T CB 0.333 69.142 68.868 -0.098 0.000 1.065 135 T HN 0.442 nan 8.240 nan 0.000 0.588 136 Q N -0.414 119.368 119.800 -0.030 0.000 2.279 136 Q HA 0.204 4.544 4.340 -0.000 0.000 0.261 136 Q C 1.420 177.415 176.000 -0.009 0.000 0.796 136 Q CA 0.153 55.949 55.803 -0.011 0.000 0.971 136 Q CB 0.630 29.366 28.738 -0.004 0.000 1.179 136 Q HN 0.411 nan 8.270 nan 0.000 0.505 137 V N 0.787 120.692 119.914 -0.014 0.000 2.591 137 V HA -0.133 3.987 4.120 -0.000 0.000 0.249 137 V C 2.168 178.257 176.094 -0.008 0.000 1.053 137 V CA 1.883 64.178 62.300 -0.008 0.000 1.068 137 V CB 0.131 31.948 31.823 -0.010 0.000 0.689 137 V HN 0.328 nan 8.190 nan 0.000 0.462 138 S N -0.658 115.033 115.700 -0.014 0.000 2.362 138 S HA -0.243 4.227 4.470 -0.000 0.000 0.221 138 S C 2.077 176.675 174.600 -0.004 0.000 1.032 138 S CA 1.839 60.032 58.200 -0.011 0.000 0.973 138 S CB -0.171 63.018 63.200 -0.018 0.000 0.849 138 S HN 0.630 nan 8.310 nan 0.000 0.465 139 Q N 0.153 119.950 119.800 -0.005 0.000 2.050 139 Q HA -0.058 4.282 4.340 -0.000 0.000 0.202 139 Q C 2.155 178.156 176.000 0.002 0.000 0.980 139 Q CA 1.920 57.723 55.803 -0.001 0.000 0.840 139 Q CB -0.265 28.473 28.738 -0.001 0.000 0.898 139 Q HN 0.672 nan 8.270 nan 0.000 0.424 140 I N 0.634 121.206 120.570 0.003 0.000 2.361 140 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 140 I C 2.245 178.370 176.117 0.014 0.000 1.133 140 I CA 0.319 61.623 61.300 0.007 0.000 1.413 140 I CB -0.211 37.795 38.000 0.009 0.000 1.073 140 I HN 0.332 nan 8.210 nan 0.000 0.424 141 L N 1.327 122.558 121.223 0.013 0.000 2.005 141 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 141 L C 2.615 179.497 176.870 0.021 0.000 1.072 141 L CA 1.861 56.712 54.840 0.019 0.000 0.744 141 L CB -0.854 41.212 42.059 0.012 0.000 0.895 141 L HN 0.068 nan 8.230 nan 0.000 0.433 142 R N -0.532 119.976 120.500 0.013 0.000 2.094 142 R HA -0.169 4.171 4.340 -0.000 0.000 0.239 142 R C 2.057 178.365 176.300 0.013 0.000 1.137 142 R CA 2.442 58.549 56.100 0.012 0.000 0.943 142 R CB -1.052 29.253 30.300 0.008 0.000 0.850 142 R HN 0.332 nan 8.270 nan 0.000 0.433 143 V N 1.100 121.018 119.914 0.007 0.000 2.282 143 V HA -0.289 3.831 4.120 -0.000 0.000 0.249 143 V C 2.394 178.488 176.094 -0.000 0.000 1.057 143 V CA 2.388 64.687 62.300 -0.001 0.000 1.032 143 V CB -0.758 31.061 31.823 -0.007 0.000 0.645 143 V HN 0.557 nan 8.190 nan 0.000 0.447 144 E N -0.109 120.102 120.200 0.019 0.000 2.085 144 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 144 E C 2.168 178.811 176.600 0.071 0.000 0.994 144 E CA 1.692 58.120 56.400 0.047 0.000 0.801 144 E CB -0.037 29.724 29.700 0.101 0.000 0.743 144 E HN 0.435 nan 8.360 nan 0.000 0.453 145 V N 1.391 121.341 119.914 0.060 0.000 2.548 145 V HA -0.181 3.939 4.120 -0.000 0.000 0.249 145 V C 1.694 177.813 176.094 0.042 0.000 1.055 145 V CA 1.790 64.128 62.300 0.063 0.000 1.065 145 V CB -0.381 31.469 31.823 0.045 0.000 0.681 145 V HN 0.266 nan 8.190 nan 0.000 0.462 146 D N 0.121 120.533 120.400 0.021 0.000 2.149 146 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 146 D C 1.994 178.293 176.300 -0.002 0.000 0.990 146 D CA 1.403 55.408 54.000 0.008 0.000 0.839 146 D CB -0.066 40.734 40.800 -0.001 0.000 0.948 146 D HN 0.399 nan 8.370 nan 0.000 0.460 147 I N 0.253 120.810 120.570 -0.021 0.000 2.406 147 I HA -0.190 3.980 4.170 -0.000 0.000 0.249 147 I C 1.978 178.071 176.117 -0.039 0.000 1.122 147 I CA 0.777 62.036 61.300 -0.070 0.000 1.431 147 I CB -0.009 37.891 38.000 -0.167 0.000 1.087 147 I HN -0.120 nan 8.210 nan 0.000 0.424 148 D N 0.631 121.060 120.400 0.048 0.000 2.144 148 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 148 D C 2.131 178.500 176.300 0.116 0.000 0.984 148 D CA 1.124 55.231 54.000 0.178 0.000 0.834 148 D CB 0.176 41.126 40.800 0.250 0.000 0.955 148 D HN 0.053 nan 8.370 nan 0.000 0.465 149 V N 0.384 120.339 119.914 0.068 0.000 2.358 149 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 149 V C 2.476 178.591 176.094 0.035 0.000 1.047 149 V CA 1.672 64.000 62.300 0.047 0.000 1.035 149 V CB -0.704 31.137 31.823 0.030 0.000 0.658 149 V HN 0.357 nan 8.190 nan 0.000 0.452 150 A N -0.316 122.518 122.820 0.023 0.000 1.840 150 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 150 A C 2.077 179.681 177.584 0.033 0.000 1.198 150 A CA 1.447 53.493 52.037 0.014 0.000 0.608 150 A CB -0.700 18.299 19.000 -0.001 0.000 0.839 150 A HN 0.364 nan 8.150 nan 0.000 0.443 151 L N 0.048 121.300 121.223 0.048 0.000 2.064 151 L HA -0.213 4.127 4.340 -0.000 0.000 0.216 151 L C 2.531 179.519 176.870 0.197 0.000 1.077 151 L CA 2.298 57.204 54.840 0.109 0.000 0.766 151 L CB -0.964 41.155 42.059 0.100 0.000 0.890 151 L HN 0.540 nan 8.230 nan 0.000 0.435 152 R N -0.875 119.718 120.500 0.156 0.000 2.152 152 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 152 R C 2.165 178.410 176.300 -0.092 0.000 1.117 152 R CA 1.110 57.266 56.100 0.094 0.000 0.981 152 R CB -0.143 30.208 30.300 0.085 0.000 0.870 152 R HN 0.378 nan 8.270 nan 0.000 0.451 153 A N 0.151 122.949 122.820 -0.036 0.000 1.972 153 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 153 A C 2.290 179.815 177.584 -0.098 0.000 1.169 153 A CA 1.484 53.483 52.037 -0.064 0.000 0.635 153 A CB -0.775 18.210 19.000 -0.025 0.000 0.810 153 A HN 0.599 nan 8.150 nan 0.000 0.446 154 C N -0.550 118.715 119.300 -0.058 0.000 2.409 154 C HA -0.068 4.392 4.460 -0.000 0.000 0.284 154 C C 2.534 177.441 174.990 -0.139 0.000 1.354 154 C CA 1.122 60.124 59.018 -0.027 0.000 1.787 154 C CB -1.316 26.493 27.740 0.116 0.000 1.900 154 C HN 0.755 nan 8.230 nan 0.000 0.520 155 K N 1.406 121.492 120.400 -0.523 0.000 2.020 155 K HA -0.162 4.158 4.320 -0.000 0.000 0.212 155 K C 1.858 178.307 176.600 -0.251 0.000 1.050 155 K CA 2.032 57.906 56.287 -0.689 0.000 0.929 155 K CB -0.531 31.360 32.500 -1.015 0.000 0.714 155 K HN 0.485 nan 8.250 nan 0.000 0.443 156 G N -0.896 107.786 108.800 -0.197 0.000 3.124 156 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.212 156 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.212 156 G C 0.957 175.819 174.900 -0.063 0.000 1.181 156 G CA 0.427 45.465 45.100 -0.104 0.000 0.803 156 G HN 0.377 nan 8.290 nan 0.000 0.529 157 S N -1.576 114.091 115.700 -0.055 0.000 2.670 157 S HA 0.171 4.641 4.470 -0.000 0.000 0.241 157 S C 0.747 175.346 174.600 -0.002 0.000 1.077 157 S CA 0.001 58.187 58.200 -0.023 0.000 0.899 157 S CB 0.303 63.492 63.200 -0.019 0.000 0.835 157 S HN 0.234 nan 8.310 nan 0.000 0.481 158 C N 1.714 121.022 119.300 0.014 0.000 2.454 158 C HA 0.856 5.315 4.460 -0.000 0.000 0.336 158 C C 2.045 177.061 174.990 0.044 0.000 1.189 158 C CA -0.382 58.658 59.018 0.036 0.000 1.877 158 C CB 0.946 28.724 27.740 0.062 0.000 2.348 158 C HN 0.565 nan 8.230 nan 0.000 0.508 159 A N 1.735 124.578 122.820 0.039 0.000 1.908 159 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 159 A C 1.035 178.651 177.584 0.054 0.000 1.181 159 A CA 1.488 53.547 52.037 0.037 0.000 0.627 159 A CB -0.129 18.887 19.000 0.027 0.000 0.818 159 A HN 0.878 nan 8.150 nan 0.000 0.445 160 R N -2.509 118.032 120.500 0.068 0.000 2.599 160 R HA 0.545 4.885 4.340 -0.000 0.000 0.295 160 R C -1.700 174.687 176.300 0.145 0.000 0.963 160 R CA -0.490 55.660 56.100 0.082 0.000 0.883 160 R CB 1.679 32.006 30.300 0.045 0.000 1.171 160 R HN 0.369 nan 8.270 nan 0.000 0.450 161 Y N 3.846 124.152 120.300 0.010 0.000 2.361 161 Y HA 0.259 4.809 4.550 -0.000 0.000 0.337 161 Y C -0.695 175.216 175.900 0.018 0.000 0.965 161 Y CA -0.814 57.294 58.100 0.014 0.000 1.091 161 Y CB 1.004 39.472 38.460 0.014 0.000 1.182 161 Y HN 0.434 nan 8.280 nan 0.000 0.450 162 L N 2.604 123.423 121.223 -0.674 0.000 2.334 162 L HA 0.317 4.657 4.340 -0.000 0.000 0.195 162 L C -0.435 175.923 176.870 -0.853 0.000 1.281 162 L CA 1.004 55.503 54.840 -0.570 0.000 1.004 162 L CB -0.414 41.480 42.059 -0.276 0.000 1.119 162 L HN 0.858 nan 8.230 nan 0.000 0.575 163 E N -1.404 118.401 120.200 -0.657 0.000 5.106 163 E HA -0.052 4.298 4.350 -0.000 0.000 0.370 163 E C -1.481 175.091 176.600 -0.047 0.000 1.086 163 E CA -0.042 56.162 56.400 -0.327 0.000 0.784 163 E CB -1.068 28.512 29.700 -0.201 0.000 1.074 163 E HN 0.174 nan 8.360 nan 0.000 0.647 164 Y N 5.790 126.052 120.300 -0.063 0.000 2.316 164 Y HA 0.587 5.137 4.550 -0.000 0.000 0.331 164 Y C -0.233 175.660 175.900 -0.012 0.000 1.083 164 Y CA -0.493 57.590 58.100 -0.029 0.000 1.206 164 Y CB 0.662 39.123 38.460 0.001 0.000 1.195 164 Y HN 0.459 nan 8.280 nan 0.000 0.497 165 R N 7.320 127.483 120.500 -0.561 0.000 2.338 165 R HA 0.401 4.741 4.340 -0.000 0.000 0.317 165 R C -0.862 175.000 176.300 -0.730 0.000 0.968 165 R CA -0.644 55.163 56.100 -0.488 0.000 0.849 165 R CB 0.751 30.899 30.300 -0.252 0.000 1.128 165 R HN 0.816 nan 8.270 nan 0.000 0.448 166 L N 0.960 121.899 121.223 -0.473 0.000 2.553 166 L HA 0.189 4.529 4.340 -0.000 0.000 0.185 166 L C 0.664 177.413 176.870 -0.202 0.000 1.137 166 L CA 0.383 55.031 54.840 -0.320 0.000 0.919 166 L CB 0.163 42.142 42.059 -0.135 0.000 1.560 166 L HN 0.727 nan 8.230 nan 0.000 0.515 167 D N -2.071 118.263 120.400 -0.110 0.000 4.892 167 D HA 0.102 4.742 4.640 -0.000 0.000 0.286 167 D C -1.225 175.048 176.300 -0.046 0.000 1.827 167 D CA -0.334 53.620 54.000 -0.077 0.000 1.031 167 D CB 0.483 41.241 40.800 -0.070 0.000 1.740 167 D HN 0.381 nan 8.370 nan 0.000 0.658 168 K N 0.878 121.258 120.400 -0.033 0.000 2.154 168 K HA 0.364 4.684 4.320 -0.000 0.000 0.264 168 K C 0.108 176.697 176.600 -0.018 0.000 1.008 168 K CA -0.133 56.140 56.287 -0.024 0.000 0.937 168 K CB 1.499 33.987 32.500 -0.020 0.000 1.002 168 K HN 0.176 nan 8.250 nan 0.000 0.469 169 E N 1.393 121.582 120.200 -0.018 0.000 2.501 169 E HA -0.021 4.329 4.350 -0.000 0.000 0.201 169 E C 1.243 177.832 176.600 -0.018 0.000 1.016 169 E CA -0.217 56.173 56.400 -0.016 0.000 0.920 169 E CB 0.521 30.211 29.700 -0.018 0.000 1.023 169 E HN 0.641 nan 8.360 nan 0.000 0.474 170 K N 1.686 122.076 120.400 -0.017 0.000 2.286 170 K HA -0.207 4.113 4.320 -0.000 0.000 0.203 170 K C 1.231 177.821 176.600 -0.016 0.000 1.045 170 K CA 1.220 57.497 56.287 -0.017 0.000 0.935 170 K CB -0.240 32.251 32.500 -0.015 0.000 0.737 170 K HN 0.327 nan 8.250 nan 0.000 0.460 171 N N 1.026 119.719 118.700 -0.012 0.000 2.270 171 N HA -0.099 4.641 4.740 -0.000 0.000 0.181 171 N C 1.837 177.339 175.510 -0.014 0.000 1.016 171 N CA 0.547 53.591 53.050 -0.009 0.000 0.870 171 N CB -0.002 38.483 38.487 -0.003 0.000 0.979 171 N HN 0.257 nan 8.380 nan 0.000 0.431 172 L N 0.539 121.750 121.223 -0.020 0.000 2.291 172 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 172 L C 2.501 179.345 176.870 -0.043 0.000 1.120 172 L CA 0.537 55.360 54.840 -0.029 0.000 0.799 172 L CB -0.209 41.832 42.059 -0.030 0.000 0.925 172 L HN 0.162 nan 8.230 nan 0.000 0.446 173 Q N 0.211 119.987 119.800 -0.040 0.000 1.969 173 Q HA -0.097 4.243 4.340 -0.000 0.000 0.198 173 Q C 2.419 178.396 176.000 -0.038 0.000 0.978 173 Q CA 1.235 57.009 55.803 -0.049 0.000 0.830 173 Q CB -0.365 28.351 28.738 -0.037 0.000 0.896 173 Q HN 0.491 nan 8.270 nan 0.000 0.431 174 L N 1.528 122.738 121.223 -0.022 0.000 2.013 174 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 174 L C 2.588 179.455 176.870 -0.005 0.000 1.073 174 L CA 1.644 56.478 54.840 -0.010 0.000 0.753 174 L CB -0.945 41.110 42.059 -0.006 0.000 0.890 174 L HN 0.326 nan 8.230 nan 0.000 0.432 175 E N 1.345 121.540 120.200 -0.009 0.000 2.209 175 E HA -0.273 4.077 4.350 -0.000 0.000 0.196 175 E C 1.982 178.585 176.600 0.005 0.000 0.993 175 E CA 1.530 57.928 56.400 -0.002 0.000 0.819 175 E CB 0.074 29.769 29.700 -0.008 0.000 0.745 175 E HN 0.277 nan 8.360 nan 0.000 0.477 176 K N 0.753 121.139 120.400 -0.024 0.000 2.031 176 K HA 0.063 4.383 4.320 -0.000 0.000 0.205 176 K C 2.032 178.653 176.600 0.035 0.000 1.049 176 K CA 1.538 57.795 56.287 -0.051 0.000 0.939 176 K CB -0.731 31.663 32.500 -0.178 0.000 0.717 176 K HN 0.177 nan 8.250 nan 0.000 0.438 177 A N 0.825 123.659 122.820 0.024 0.000 1.834 177 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 177 A C 2.343 179.976 177.584 0.082 0.000 1.203 177 A CA 2.600 54.674 52.037 0.063 0.000 0.621 177 A CB -1.505 17.515 19.000 0.033 0.000 0.841 177 A HN 0.372 nan 8.150 nan 0.000 0.446 178 A N -0.505 122.346 122.820 0.052 0.000 2.082 178 A HA -0.251 4.069 4.320 -0.000 0.000 0.224 178 A C 2.377 180.000 177.584 0.065 0.000 1.179 178 A CA 3.236 55.301 52.037 0.048 0.000 0.670 178 A CB -0.833 18.186 19.000 0.031 0.000 0.817 178 A HN 1.216 nan 8.150 nan 0.000 0.475 179 S N -3.385 112.374 115.700 0.099 0.000 2.620 179 S HA 0.065 4.535 4.470 -0.000 0.000 0.234 179 S C 1.853 176.547 174.600 0.157 0.000 1.064 179 S CA 0.648 58.917 58.200 0.116 0.000 0.920 179 S CB -0.708 62.569 63.200 0.129 0.000 0.826 179 S HN 0.343 nan 8.310 nan 0.000 0.557 180 Y N 3.269 123.573 120.300 0.007 0.000 2.165 180 Y HA 0.062 4.612 4.550 0.000 0.000 0.286 180 Y C 1.603 177.510 175.900 0.012 0.000 1.155 180 Y CA 0.807 58.913 58.100 0.009 0.000 1.164 180 Y CB -0.717 37.747 38.460 0.006 0.000 0.978 180 Y HN 0.492 nan 8.280 nan 0.000 0.513 181 I N -0.819 119.840 120.570 0.148 0.000 2.566 181 I HA 0.234 4.404 4.170 -0.000 0.000 0.286 181 I C 0.801 176.945 176.117 0.046 0.000 1.060 181 I CA 0.355 61.701 61.300 0.076 0.000 2.222 181 I CB -0.564 37.475 38.000 0.064 0.000 1.534 181 I HN 0.067 nan 8.210 nan 0.000 0.987 182 A N 3.081 125.911 122.820 0.016 0.000 2.648 182 A HA 0.190 4.510 4.320 -0.000 0.000 0.269 182 A C 1.335 178.926 177.584 0.011 0.000 1.392 182 A CA -0.390 51.650 52.037 0.006 0.000 1.019 182 A CB -0.868 18.112 19.000 -0.033 0.000 1.009 182 A HN 0.710 nan 8.150 nan 0.000 0.565 183 N N 1.329 120.041 118.700 0.021 0.000 2.005 183 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 183 N C 1.418 176.959 175.510 0.051 0.000 1.095 183 N CA 1.452 54.518 53.050 0.027 0.000 0.899 183 N CB -1.071 37.430 38.487 0.024 0.000 1.062 183 N HN 0.531 nan 8.380 nan 0.000 0.449 184 L N -0.181 121.082 121.223 0.065 0.000 5.815 184 L HA -0.490 3.850 4.340 -0.000 0.000 0.053 184 L C 1.570 178.500 176.870 0.100 0.000 1.954 184 L CA 1.695 56.583 54.840 0.080 0.000 1.859 184 L CB -1.194 40.892 42.059 0.046 0.000 2.528 184 L HN 0.502 nan 8.230 nan 0.000 0.918 185 K N -1.290 119.143 120.400 0.056 0.000 11.046 185 K HA -0.352 3.968 4.320 -0.000 0.000 0.528 185 K C 0.501 177.123 176.600 0.035 0.000 0.384 185 K CA 2.095 58.413 56.287 0.050 0.000 1.939 185 K CB -1.225 31.320 32.500 0.075 0.000 0.775 185 K HN 0.493 nan 8.250 nan 0.000 1.232 186 F N 4.015 123.932 119.950 -0.055 0.000 2.047 186 F HA -0.140 4.387 4.527 0.000 0.000 0.356 186 F C 0.117 175.790 175.800 -0.211 0.000 1.028 186 F CA 1.204 59.131 58.000 -0.123 0.000 0.820 186 F CB -0.348 38.592 39.000 -0.099 0.000 0.684 186 F HN 0.154 nan 8.300 nan 0.000 0.478 187 E N 5.809 125.613 120.200 -0.661 0.000 2.070 187 E HA 0.188 4.538 4.350 -0.000 0.000 0.261 187 E C -0.089 175.841 176.600 -1.116 0.000 0.926 187 E CA -0.989 54.953 56.400 -0.763 0.000 0.760 187 E CB 0.312 29.807 29.700 -0.341 0.000 1.133 187 E HN 0.352 nan 8.360 nan 0.000 0.420 188 R N 3.535 123.338 120.500 -1.162 0.000 2.955 188 R HA -0.143 4.197 4.340 -0.000 0.000 0.334 188 R C 0.140 176.125 176.300 -0.525 0.000 0.778 188 R CA 0.598 56.226 56.100 -0.785 0.000 1.110 188 R CB -0.432 29.585 30.300 -0.472 0.000 0.889 188 R HN 0.630 nan 8.270 nan 0.000 0.396 189 F N 1.034 120.945 119.950 -0.065 0.000 2.293 189 F HA -0.076 4.451 4.527 -0.001 0.000 0.297 189 F C 1.943 177.729 175.800 -0.023 0.000 1.089 189 F CA 0.662 58.639 58.000 -0.037 0.000 1.377 189 F CB -0.097 38.898 39.000 -0.008 0.000 1.051 189 F HN 0.492 nan 8.300 nan 0.000 0.511 190 E N 1.825 122.100 120.200 0.125 0.000 2.520 190 E HA -0.173 4.176 4.350 -0.000 0.000 0.201 190 E C 1.300 177.916 176.600 0.028 0.000 1.122 190 E CA 0.847 57.295 56.400 0.080 0.000 0.896 190 E CB -0.729 29.017 29.700 0.077 0.000 0.891 190 E HN 0.737 nan 8.360 nan 0.000 0.533 191 E N 0.967 121.164 120.200 -0.005 0.000 2.170 191 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 191 E C 0.631 177.231 176.600 0.000 0.000 0.981 191 E CA 0.233 56.617 56.400 -0.027 0.000 0.830 191 E CB 0.035 29.687 29.700 -0.081 0.000 0.775 191 E HN 0.068 nan 8.360 nan 0.000 0.470 192 V N 3.955 123.881 119.914 0.021 0.000 2.427 192 V HA -0.054 4.066 4.120 -0.000 0.000 0.240 192 V C 0.685 176.794 176.094 0.025 0.000 1.128 192 V CA -0.040 62.276 62.300 0.027 0.000 1.262 192 V CB -0.884 30.967 31.823 0.046 0.000 1.277 192 V HN 0.136 nan 8.190 nan 0.000 0.482 193 V N 0.000 119.925 119.914 0.018 0.000 2.409 193 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 193 V CA 0.000 62.310 62.300 0.017 0.000 1.235 193 V CB 0.000 31.832 31.823 0.015 0.000 1.184 193 V HN 0.000 nan 8.190 nan 0.000 0.556