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_A 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 0.000 175.522 175.510 0.019 0.000 1.280 95 N CA 0.000 53.061 53.050 0.018 0.000 0.885 95 N CB 0.000 38.500 38.487 0.021 0.000 1.341 96 E N 0.532 120.740 120.200 0.013 0.000 2.136 96 E HA -0.179 4.171 4.350 0.000 0.000 0.208 96 E C 0.737 177.348 176.600 0.019 0.000 1.035 96 E CA 1.367 57.775 56.400 0.013 0.000 0.838 96 E CB 0.015 29.719 29.700 0.008 0.000 0.748 96 E HN 0.486 nan 8.360 nan 0.000 0.459 97 L N 0.495 121.728 121.223 0.017 0.000 3.066 97 L HA 0.086 4.426 4.340 0.000 0.000 0.265 97 L C 1.188 178.082 176.870 0.039 0.000 1.232 97 L CA 0.226 55.081 54.840 0.024 0.000 1.031 97 L CB 0.405 42.467 42.059 0.005 0.000 1.379 97 L HN -0.052 nan 8.230 nan 0.000 0.563 98 E N -2.588 117.642 120.200 0.049 0.000 2.372 98 E HA 0.036 4.386 4.350 0.000 0.000 0.201 98 E C 1.560 178.230 176.600 0.117 0.000 0.938 98 E CA 0.791 57.240 56.400 0.083 0.000 0.944 98 E CB -0.389 29.343 29.700 0.053 0.000 0.937 98 E HN 0.077 nan 8.360 nan 0.000 0.495 99 V N 2.030 121.988 119.914 0.073 0.000 2.214 99 V HA -0.345 3.775 4.120 0.000 0.000 0.247 99 V C 2.456 178.589 176.094 0.064 0.000 1.051 99 V CA 2.667 65.001 62.300 0.057 0.000 1.003 99 V CB -0.772 31.073 31.823 0.036 0.000 0.635 99 V HN 0.279 nan 8.190 nan 0.000 0.447 100 R N -0.936 119.604 120.500 0.067 0.000 2.132 100 R HA -0.264 4.076 4.340 0.000 0.000 0.233 100 R C 2.270 178.617 176.300 0.079 0.000 1.125 100 R CA 2.425 58.562 56.100 0.062 0.000 0.914 100 R CB -1.123 29.216 30.300 0.066 0.000 0.845 100 R HN 0.566 nan 8.270 nan 0.000 0.431 101 Y N 2.039 122.341 120.300 0.003 0.000 1.938 101 Y HA -0.373 4.177 4.550 0.000 0.000 0.253 101 Y C 2.607 178.510 175.900 0.004 0.000 1.163 101 Y CA 2.167 60.269 58.100 0.003 0.000 1.086 101 Y CB -0.785 37.677 38.460 0.003 0.000 0.928 101 Y HN 0.005 nan 8.280 nan 0.000 0.493 102 S N -0.005 115.721 115.700 0.044 0.000 2.407 102 S HA -0.291 4.179 4.470 0.000 0.000 0.235 102 S C 1.752 176.284 174.600 -0.114 0.000 1.036 102 S CA 1.722 59.876 58.200 -0.076 0.000 1.013 102 S CB -0.601 62.652 63.200 0.089 0.000 0.820 102 S HN 0.793 nan 8.310 nan 0.000 0.476 103 E N 0.297 120.458 120.200 -0.064 0.000 2.230 103 E HA 0.027 4.377 4.350 0.000 0.000 0.192 103 E C 1.615 178.165 176.600 -0.083 0.000 0.987 103 E CA 0.609 56.975 56.400 -0.055 0.000 0.841 103 E CB -0.210 29.477 29.700 -0.021 0.000 0.783 103 E HN 0.294 nan 8.360 nan 0.000 0.481 104 V N 0.909 120.754 119.914 -0.115 0.000 2.809 104 V HA -0.138 3.982 4.120 0.000 0.000 0.256 104 V C 2.021 178.014 176.094 -0.167 0.000 1.080 104 V CA 0.900 63.131 62.300 -0.116 0.000 1.102 104 V CB -0.151 31.611 31.823 -0.101 0.000 0.705 104 V HN 0.245 nan 8.190 nan 0.000 0.475 105 L N 0.820 121.888 121.223 -0.257 0.000 2.162 105 L HA -0.000 4.340 4.340 0.000 0.000 0.205 105 L C 2.400 179.190 176.870 -0.134 0.000 1.086 105 L CA 1.546 56.232 54.840 -0.256 0.000 0.778 105 L CB -0.402 41.427 42.059 -0.384 0.000 0.928 105 L HN 0.396 nan 8.230 nan 0.000 0.446 106 R N -1.209 119.228 120.500 -0.104 0.000 2.363 106 R HA 0.031 4.371 4.340 0.000 0.000 0.236 106 R C 1.100 177.373 176.300 -0.046 0.000 0.966 106 R CA 0.541 56.606 56.100 -0.058 0.000 1.100 106 R CB -0.151 30.125 30.300 -0.041 0.000 1.125 106 R HN 0.160 nan 8.270 nan 0.000 0.514 107 E N 0.359 120.524 120.200 -0.058 0.000 2.539 107 E HA 0.165 4.515 4.350 0.000 0.000 0.215 107 E C 1.238 177.816 176.600 -0.037 0.000 0.965 107 E CA 0.023 56.397 56.400 -0.044 0.000 1.019 107 E CB 0.208 29.880 29.700 -0.047 0.000 1.059 107 E HN 0.374 nan 8.360 nan 0.000 0.496 108 L N 0.222 121.419 121.223 -0.044 0.000 2.145 108 L HA 0.088 4.428 4.340 0.000 0.000 0.201 108 L C 1.835 178.698 176.870 -0.012 0.000 1.075 108 L CA 0.969 55.791 54.840 -0.030 0.000 0.773 108 L CB -0.037 41.998 42.059 -0.041 0.000 0.936 108 L HN 0.187 nan 8.230 nan 0.000 0.451 109 E N 0.162 120.353 120.200 -0.014 0.000 2.110 109 E HA -0.277 4.073 4.350 0.000 0.000 0.193 109 E C 1.995 178.604 176.600 0.014 0.000 0.988 109 E CA 1.185 57.587 56.400 0.002 0.000 0.804 109 E CB -0.091 29.608 29.700 -0.002 0.000 0.745 109 E HN 0.377 nan 8.360 nan 0.000 0.458 110 R N 1.172 121.674 120.500 0.004 0.000 2.328 110 R HA -0.085 4.255 4.340 0.000 0.000 0.207 110 R C 1.997 178.309 176.300 0.020 0.000 1.056 110 R CA 1.243 57.349 56.100 0.010 0.000 1.016 110 R CB 0.000 30.295 30.300 -0.009 0.000 0.872 110 R HN -0.013 nan 8.270 nan 0.000 0.471 111 R N -0.370 120.143 120.500 0.021 0.000 2.250 111 R HA 0.260 4.600 4.340 0.000 0.000 0.194 111 R C 1.639 177.979 176.300 0.066 0.000 0.927 111 R CA 0.154 56.274 56.100 0.033 0.000 1.052 111 R CB 0.262 30.566 30.300 0.007 0.000 1.055 111 R HN 0.285 nan 8.270 nan 0.000 0.537 112 I N 0.383 120.982 120.570 0.048 0.000 2.628 112 I HA -0.081 4.090 4.170 0.000 0.000 0.255 112 I C 2.125 178.272 176.117 0.051 0.000 1.119 112 I CA 0.548 61.875 61.300 0.045 0.000 1.448 112 I CB 0.098 38.115 38.000 0.027 0.000 1.133 112 I HN 0.169 nan 8.210 nan 0.000 0.438 113 I N 0.450 121.050 120.570 0.051 0.000 2.700 113 I HA -0.329 3.841 4.170 0.000 0.000 0.261 113 I C 2.353 178.500 176.117 0.049 0.000 1.219 113 I CA 1.330 62.654 61.300 0.040 0.000 1.463 113 I CB -0.062 37.960 38.000 0.037 0.000 1.092 113 I HN 0.303 nan 8.210 nan 0.000 0.452 114 H N 0.449 119.516 119.070 -0.005 0.000 2.384 114 H HA -0.010 4.546 4.556 -0.000 0.000 0.300 114 H C 2.065 177.390 175.328 -0.004 0.000 1.057 114 H CA 1.335 57.378 56.048 -0.007 0.000 1.370 114 H CB -0.051 29.707 29.762 -0.007 0.000 1.417 114 H HN 0.240 nan 8.280 nan 0.000 0.527 115 L N 0.316 121.558 121.223 0.032 0.000 2.270 115 L HA -0.261 4.079 4.340 0.000 0.000 0.217 115 L C 2.078 178.911 176.870 -0.061 0.000 1.107 115 L CA 1.118 55.952 54.840 -0.009 0.000 0.772 115 L CB -0.178 41.900 42.059 0.031 0.000 0.902 115 L HN 0.483 nan 8.230 nan 0.000 0.439 116 Q N -0.823 118.936 119.800 -0.067 0.000 1.994 116 Q HA -0.173 4.167 4.340 0.000 0.000 0.198 116 Q C 2.218 178.134 176.000 -0.140 0.000 0.976 116 Q CA 0.955 56.715 55.803 -0.071 0.000 0.828 116 Q CB -0.479 28.229 28.738 -0.050 0.000 0.894 116 Q HN 0.363 nan 8.270 nan 0.000 0.432 117 R N 1.336 121.709 120.500 -0.211 0.000 2.159 117 R HA -0.147 4.193 4.340 0.000 0.000 0.237 117 R C 2.135 178.275 176.300 -0.267 0.000 1.131 117 R CA 1.328 57.279 56.100 -0.248 0.000 0.982 117 R CB -0.045 30.078 30.300 -0.294 0.000 0.868 117 R HN 0.182 nan 8.270 nan 0.000 0.453 118 R N -0.099 120.217 120.500 -0.307 0.000 2.062 118 R HA -0.029 4.311 4.340 0.000 0.000 0.226 118 R C 2.097 178.339 176.300 -0.097 0.000 1.125 118 R CA 0.900 56.882 56.100 -0.197 0.000 0.966 118 R CB -0.183 30.020 30.300 -0.162 0.000 0.861 118 R HN 0.054 nan 8.270 nan 0.000 0.433 119 I N 2.268 122.795 120.570 -0.072 0.000 2.226 119 I HA -0.238 3.932 4.170 0.000 0.000 0.245 119 I C 1.597 177.697 176.117 -0.029 0.000 1.100 119 I CA 1.237 62.527 61.300 -0.016 0.000 1.374 119 I CB -1.515 36.505 38.000 0.034 0.000 1.057 119 I HN 0.276 nan 8.210 nan 0.000 0.413 120 N N 0.815 119.466 118.700 -0.081 0.000 2.043 120 N HA -0.175 4.565 4.740 0.000 0.000 0.193 120 N C 1.951 177.413 175.510 -0.081 0.000 1.037 120 N CA 1.384 54.368 53.050 -0.110 0.000 0.851 120 N CB -0.352 38.038 38.487 -0.160 0.000 1.027 120 N HN 0.346 nan 8.380 nan 0.000 0.422 121 M N 1.066 120.618 119.600 -0.080 0.000 2.108 121 M HA -0.191 4.289 4.480 0.000 0.000 0.261 121 M C 2.032 178.311 176.300 -0.034 0.000 1.066 121 M CA 1.501 56.767 55.300 -0.057 0.000 1.107 121 M CB -0.408 32.158 32.600 -0.056 0.000 1.356 121 M HN 0.194 nan 8.290 nan 0.000 0.406 122 Q N 0.062 119.846 119.800 -0.026 0.000 2.234 122 Q HA -0.129 4.211 4.340 0.000 0.000 0.206 122 Q C 1.779 177.782 176.000 0.005 0.000 0.980 122 Q CA 1.041 56.841 55.803 -0.006 0.000 0.869 122 Q CB -0.154 28.586 28.738 0.002 0.000 0.912 122 Q HN 0.577 nan 8.270 nan 0.000 0.436 123 L N 0.114 121.340 121.223 0.004 0.000 2.567 123 L HA -0.033 4.307 4.340 0.000 0.000 0.225 123 L C 2.124 178.992 176.870 -0.003 0.000 1.119 123 L CA 0.033 54.883 54.840 0.017 0.000 0.871 123 L CB -0.055 42.029 42.059 0.041 0.000 1.036 123 L HN 0.173 nan 8.230 nan 0.000 0.459 124 Q N 0.234 120.022 119.800 -0.019 0.000 2.062 124 Q HA -0.137 4.203 4.340 0.000 0.000 0.196 124 Q C 2.023 178.016 176.000 -0.011 0.000 0.967 124 Q CA 1.373 57.161 55.803 -0.025 0.000 0.832 124 Q CB -0.062 28.654 28.738 -0.036 0.000 0.899 124 Q HN 0.574 nan 8.270 nan 0.000 0.442 125 Q N 0.337 120.133 119.800 -0.006 0.000 2.123 125 Q HA -0.003 4.337 4.340 0.000 0.000 0.199 125 Q C 2.281 178.289 176.000 0.013 0.000 0.966 125 Q CA 0.691 56.496 55.803 0.003 0.000 0.845 125 Q CB 0.005 28.745 28.738 0.002 0.000 0.907 125 Q HN 0.249 nan 8.270 nan 0.000 0.439 126 L N 0.087 121.319 121.223 0.015 0.000 2.131 126 L HA -0.185 4.155 4.340 0.000 0.000 0.210 126 L C 2.249 179.137 176.870 0.030 0.000 1.092 126 L CA 1.112 55.965 54.840 0.023 0.000 0.759 126 L CB -0.437 41.636 42.059 0.025 0.000 0.903 126 L HN 0.289 nan 8.230 nan 0.000 0.435 127 T N 0.087 114.657 114.554 0.027 0.000 2.737 127 T HA -0.148 4.202 4.350 0.000 0.000 0.265 127 T C 1.850 176.581 174.700 0.051 0.000 1.038 127 T CA 0.968 63.088 62.100 0.034 0.000 1.144 127 T CB -0.152 68.726 68.868 0.018 0.000 0.866 127 T HN 0.175 nan 8.240 nan 0.000 0.434 128 L N 1.122 122.367 121.223 0.036 0.000 2.093 128 L HA 0.073 4.413 4.340 0.000 0.000 0.208 128 L C 2.154 179.067 176.870 0.072 0.000 1.085 128 L CA 1.641 56.509 54.840 0.046 0.000 0.755 128 L CB -1.104 40.964 42.059 0.015 0.000 0.904 128 L HN 0.232 nan 8.230 nan 0.000 0.435 129 L N 0.284 121.537 121.223 0.050 0.000 2.362 129 L HA -0.164 4.176 4.340 0.000 0.000 0.219 129 L C 2.586 179.487 176.870 0.050 0.000 1.134 129 L CA 1.542 56.409 54.840 0.045 0.000 0.807 129 L CB -0.606 41.471 42.059 0.030 0.000 0.927 129 L HN 0.485 nan 8.230 nan 0.000 0.447 130 Q N -1.810 118.027 119.800 0.063 0.000 2.123 130 Q HA -0.217 4.123 4.340 0.000 0.000 0.196 130 Q C 2.115 178.153 176.000 0.063 0.000 0.958 130 Q CA 0.920 56.758 55.803 0.058 0.000 0.841 130 Q CB -0.286 28.488 28.738 0.060 0.000 0.915 130 Q HN 0.639 nan 8.270 nan 0.000 0.455 131 H N 0.534 119.613 119.070 0.014 0.000 2.495 131 H HA 0.011 4.567 4.556 -0.000 0.000 0.287 131 H C 1.067 176.403 175.328 0.014 0.000 1.033 131 H CA 1.344 57.401 56.048 0.014 0.000 1.307 131 H CB 0.302 30.070 29.762 0.009 0.000 1.401 131 H HN 0.438 nan 8.280 nan 0.000 0.555 132 N N -0.120 118.634 118.700 0.091 0.000 2.173 132 N HA -0.044 4.696 4.740 0.000 0.000 0.184 132 N C 2.083 177.588 175.510 -0.007 0.000 1.025 132 N CA 0.685 53.767 53.050 0.052 0.000 0.852 132 N CB 0.340 38.866 38.487 0.065 0.000 0.998 132 N HN 0.221 nan 8.380 nan 0.000 0.427 133 I N 1.564 122.133 120.570 -0.002 0.000 2.264 133 I HA -0.272 3.898 4.170 0.000 0.000 0.248 133 I C 2.463 178.558 176.117 -0.036 0.000 1.111 133 I CA 1.012 62.306 61.300 -0.009 0.000 1.382 133 I CB -0.161 37.841 38.000 0.003 0.000 1.060 133 I HN 0.120 nan 8.210 nan 0.000 0.418 134 K N 1.634 121.991 120.400 -0.072 0.000 2.020 134 K HA -0.210 4.110 4.320 0.000 0.000 0.212 134 K C 1.542 178.067 176.600 -0.125 0.000 1.050 134 K CA 2.330 58.547 56.287 -0.116 0.000 0.929 134 K CB -0.714 31.646 32.500 -0.234 0.000 0.714 134 K HN 0.386 nan 8.250 nan 0.000 0.443 135 T N -1.683 112.777 114.554 -0.157 0.000 3.330 135 T HA 0.160 4.510 4.350 0.000 0.000 0.249 135 T C 1.077 175.754 174.700 -0.039 0.000 0.980 135 T CA -0.162 61.879 62.100 -0.098 0.000 0.920 135 T CB 0.336 69.147 68.868 -0.095 0.000 1.065 135 T HN 0.441 nan 8.240 nan 0.000 0.588 136 Q N -0.404 119.378 119.800 -0.031 0.000 2.279 136 Q HA 0.207 4.547 4.340 0.000 0.000 0.261 136 Q C 1.418 177.412 176.000 -0.009 0.000 0.796 136 Q CA 0.151 55.947 55.803 -0.012 0.000 0.971 136 Q CB 0.630 29.366 28.738 -0.005 0.000 1.179 136 Q HN 0.410 nan 8.270 nan 0.000 0.505 137 V N 0.748 120.654 119.914 -0.015 0.000 2.591 137 V HA -0.135 3.985 4.120 0.000 0.000 0.249 137 V C 2.174 178.263 176.094 -0.008 0.000 1.053 137 V CA 1.874 64.169 62.300 -0.009 0.000 1.068 137 V CB 0.115 31.932 31.823 -0.011 0.000 0.689 137 V HN 0.330 nan 8.190 nan 0.000 0.462 138 S N -0.634 115.057 115.700 -0.015 0.000 2.345 138 S HA -0.255 4.215 4.470 0.000 0.000 0.219 138 S C 2.086 176.683 174.600 -0.005 0.000 1.031 138 S CA 1.914 60.107 58.200 -0.012 0.000 0.984 138 S CB -0.197 62.991 63.200 -0.019 0.000 0.874 138 S HN 0.627 nan 8.310 nan 0.000 0.451 139 Q N 0.163 119.959 119.800 -0.006 0.000 2.030 139 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 139 Q C 2.172 178.173 176.000 0.001 0.000 0.986 139 Q CA 2.020 57.822 55.803 -0.002 0.000 0.843 139 Q CB -0.288 28.449 28.738 -0.002 0.000 0.904 139 Q HN 0.678 nan 8.270 nan 0.000 0.420 140 I N 0.612 121.183 120.570 0.002 0.000 2.361 140 I HA -0.261 3.909 4.170 0.000 0.000 0.251 140 I C 2.270 178.394 176.117 0.013 0.000 1.133 140 I CA 0.355 61.659 61.300 0.006 0.000 1.413 140 I CB -0.235 37.770 38.000 0.008 0.000 1.073 140 I HN 0.337 nan 8.210 nan 0.000 0.424 141 L N 1.319 122.549 121.223 0.012 0.000 2.005 141 L HA -0.195 4.145 4.340 0.000 0.000 0.207 141 L C 2.609 179.491 176.870 0.020 0.000 1.072 141 L CA 1.857 56.708 54.840 0.018 0.000 0.744 141 L CB -0.845 41.221 42.059 0.011 0.000 0.895 141 L HN 0.066 nan 8.230 nan 0.000 0.433 142 R N -0.512 119.995 120.500 0.012 0.000 2.094 142 R HA -0.167 4.173 4.340 0.000 0.000 0.239 142 R C 2.072 178.378 176.300 0.011 0.000 1.137 142 R CA 2.462 58.568 56.100 0.011 0.000 0.943 142 R CB -1.069 29.235 30.300 0.007 0.000 0.850 142 R HN 0.324 nan 8.270 nan 0.000 0.433 143 V N 1.156 121.074 119.914 0.006 0.000 2.282 143 V HA -0.301 3.819 4.120 0.000 0.000 0.249 143 V C 2.398 178.491 176.094 -0.003 0.000 1.057 143 V CA 2.413 64.711 62.300 -0.002 0.000 1.032 143 V CB -0.774 31.044 31.823 -0.008 0.000 0.645 143 V HN 0.567 nan 8.190 nan 0.000 0.447 144 E N -0.172 120.037 120.200 0.016 0.000 2.118 144 E HA -0.206 4.144 4.350 0.000 0.000 0.195 144 E C 2.158 178.799 176.600 0.067 0.000 0.992 144 E CA 1.667 58.092 56.400 0.042 0.000 0.804 144 E CB -0.032 29.726 29.700 0.097 0.000 0.741 144 E HN 0.438 nan 8.360 nan 0.000 0.458 145 V N 1.356 121.304 119.914 0.057 0.000 2.488 145 V HA -0.178 3.942 4.120 0.000 0.000 0.246 145 V C 1.686 177.804 176.094 0.040 0.000 1.046 145 V CA 1.788 64.124 62.300 0.061 0.000 1.053 145 V CB -0.370 31.480 31.823 0.044 0.000 0.679 145 V HN 0.265 nan 8.190 nan 0.000 0.458 146 D N 0.158 120.570 120.400 0.019 0.000 2.149 146 D HA -0.142 4.498 4.640 0.000 0.000 0.198 146 D C 1.989 178.287 176.300 -0.004 0.000 0.990 146 D CA 1.438 55.442 54.000 0.006 0.000 0.839 146 D CB -0.082 40.717 40.800 -0.002 0.000 0.948 146 D HN 0.400 nan 8.370 nan 0.000 0.460 147 I N 0.267 120.822 120.570 -0.025 0.000 2.406 147 I HA -0.191 3.979 4.170 0.000 0.000 0.249 147 I C 1.989 178.080 176.117 -0.044 0.000 1.122 147 I CA 0.787 62.043 61.300 -0.073 0.000 1.431 147 I CB -0.031 37.867 38.000 -0.170 0.000 1.087 147 I HN -0.116 nan 8.210 nan 0.000 0.424 148 D N 0.696 121.122 120.400 0.043 0.000 2.144 148 D HA -0.152 4.488 4.640 0.000 0.000 0.199 148 D C 2.136 178.505 176.300 0.115 0.000 0.984 148 D CA 1.139 55.245 54.000 0.176 0.000 0.834 148 D CB 0.163 41.113 40.800 0.249 0.000 0.955 148 D HN 0.053 nan 8.370 nan 0.000 0.465 149 V N 0.442 120.396 119.914 0.068 0.000 2.358 149 V HA -0.147 3.973 4.120 0.000 0.000 0.246 149 V C 2.497 178.612 176.094 0.035 0.000 1.047 149 V CA 1.693 64.021 62.300 0.047 0.000 1.035 149 V CB -0.766 31.075 31.823 0.030 0.000 0.658 149 V HN 0.359 nan 8.190 nan 0.000 0.452 150 A N -0.265 122.568 122.820 0.023 0.000 1.841 150 A HA -0.131 4.189 4.320 0.000 0.000 0.214 150 A C 2.082 179.686 177.584 0.034 0.000 1.195 150 A CA 1.548 53.594 52.037 0.014 0.000 0.611 150 A CB -0.738 18.261 19.000 -0.002 0.000 0.835 150 A HN 0.366 nan 8.150 nan 0.000 0.443 151 L N 0.005 121.257 121.223 0.048 0.000 2.103 151 L HA -0.214 4.126 4.340 0.000 0.000 0.215 151 L C 2.534 179.525 176.870 0.202 0.000 1.080 151 L CA 2.292 57.198 54.840 0.110 0.000 0.764 151 L CB -0.980 41.139 42.059 0.099 0.000 0.890 151 L HN 0.541 nan 8.230 nan 0.000 0.435 152 R N -0.865 119.730 120.500 0.159 0.000 2.152 152 R HA -0.139 4.201 4.340 0.000 0.000 0.232 152 R C 2.186 178.435 176.300 -0.085 0.000 1.117 152 R CA 1.124 57.285 56.100 0.102 0.000 0.981 152 R CB -0.156 30.195 30.300 0.086 0.000 0.870 152 R HN 0.374 nan 8.270 nan 0.000 0.451 153 A N 0.190 122.991 122.820 -0.032 0.000 1.972 153 A HA -0.182 4.138 4.320 0.000 0.000 0.219 153 A C 2.289 179.817 177.584 -0.094 0.000 1.169 153 A CA 1.554 53.554 52.037 -0.062 0.000 0.635 153 A CB -0.814 18.172 19.000 -0.023 0.000 0.810 153 A HN 0.605 nan 8.150 nan 0.000 0.446 154 C N -0.605 118.664 119.300 -0.052 0.000 2.419 154 C HA -0.054 4.406 4.460 0.000 0.000 0.283 154 C C 2.524 177.435 174.990 -0.133 0.000 1.373 154 C CA 1.081 60.087 59.018 -0.020 0.000 1.781 154 C CB -1.326 26.487 27.740 0.121 0.000 1.886 154 C HN 0.754 nan 8.230 nan 0.000 0.520 155 K N 1.438 121.530 120.400 -0.514 0.000 2.020 155 K HA -0.155 4.165 4.320 0.000 0.000 0.212 155 K C 1.879 178.329 176.600 -0.250 0.000 1.050 155 K CA 1.999 57.874 56.287 -0.687 0.000 0.929 155 K CB -0.510 31.365 32.500 -1.041 0.000 0.714 155 K HN 0.487 nan 8.250 nan 0.000 0.443 156 G N -0.882 107.799 108.800 -0.197 0.000 3.124 156 G HA2 -0.053 3.907 3.960 0.000 0.000 0.212 156 G HA3 -0.053 3.907 3.960 0.000 0.000 0.212 156 G C 0.985 175.848 174.900 -0.062 0.000 1.181 156 G CA 0.429 45.466 45.100 -0.104 0.000 0.803 156 G HN 0.372 nan 8.290 nan 0.000 0.529 157 S N -1.563 114.105 115.700 -0.054 0.000 2.670 157 S HA 0.168 4.638 4.470 0.000 0.000 0.241 157 S C 0.768 175.368 174.600 -0.000 0.000 1.077 157 S CA 0.004 58.191 58.200 -0.022 0.000 0.899 157 S CB 0.284 63.473 63.200 -0.018 0.000 0.835 157 S HN 0.238 nan 8.310 nan 0.000 0.481 158 C N 1.732 121.042 119.300 0.016 0.000 2.454 158 C HA 0.854 5.314 4.460 0.000 0.000 0.336 158 C C 2.052 177.069 174.990 0.046 0.000 1.189 158 C CA -0.387 58.654 59.018 0.038 0.000 1.877 158 C CB 0.928 28.706 27.740 0.064 0.000 2.348 158 C HN 0.567 nan 8.230 nan 0.000 0.508 159 A N 1.737 124.580 122.820 0.039 0.000 1.908 159 A HA -0.095 4.225 4.320 0.000 0.000 0.218 159 A C 1.039 178.656 177.584 0.055 0.000 1.181 159 A CA 1.494 53.553 52.037 0.037 0.000 0.627 159 A CB -0.134 18.882 19.000 0.027 0.000 0.818 159 A HN 0.879 nan 8.150 nan 0.000 0.445 160 R N -2.518 118.023 120.500 0.068 0.000 2.599 160 R HA 0.547 4.887 4.340 0.000 0.000 0.295 160 R C -1.684 174.702 176.300 0.144 0.000 0.963 160 R CA -0.483 55.667 56.100 0.083 0.000 0.883 160 R CB 1.666 31.992 30.300 0.045 0.000 1.171 160 R HN 0.374 nan 8.270 nan 0.000 0.450 161 Y N 3.841 124.147 120.300 0.010 0.000 2.361 161 Y HA 0.266 4.816 4.550 0.000 0.000 0.337 161 Y C -0.726 175.184 175.900 0.018 0.000 0.965 161 Y CA -0.806 57.302 58.100 0.014 0.000 1.091 161 Y CB 1.007 39.475 38.460 0.013 0.000 1.182 161 Y HN 0.431 nan 8.280 nan 0.000 0.450 162 L N 2.601 123.412 121.223 -0.685 0.000 2.334 162 L HA 0.340 4.680 4.340 0.000 0.000 0.195 162 L C -0.476 175.881 176.870 -0.855 0.000 1.281 162 L CA 0.919 55.419 54.840 -0.567 0.000 1.004 162 L CB -0.379 41.514 42.059 -0.276 0.000 1.119 162 L HN 0.854 nan 8.230 nan 0.000 0.575 163 E N -1.393 118.415 120.200 -0.654 0.000 5.106 163 E HA -0.043 4.307 4.350 0.000 0.000 0.370 163 E C -1.529 175.040 176.600 -0.051 0.000 1.086 163 E CA -0.060 56.144 56.400 -0.327 0.000 0.784 163 E CB -0.995 28.587 29.700 -0.198 0.000 1.074 163 E HN 0.173 nan 8.360 nan 0.000 0.647 164 Y N 5.804 126.066 120.300 -0.064 0.000 2.316 164 Y HA 0.596 5.146 4.550 0.000 0.000 0.331 164 Y C -0.284 175.609 175.900 -0.012 0.000 1.083 164 Y CA -0.530 57.551 58.100 -0.030 0.000 1.206 164 Y CB 0.670 39.129 38.460 -0.001 0.000 1.195 164 Y HN 0.462 nan 8.280 nan 0.000 0.497 165 R N 7.301 127.455 120.500 -0.576 0.000 2.387 165 R HA 0.403 4.743 4.340 0.000 0.000 0.314 165 R C -0.860 175.008 176.300 -0.720 0.000 0.958 165 R CA -0.647 55.161 56.100 -0.487 0.000 0.846 165 R CB 0.781 30.929 30.300 -0.254 0.000 1.147 165 R HN 0.815 nan 8.270 nan 0.000 0.447 166 L N 0.940 121.886 121.223 -0.461 0.000 2.553 166 L HA 0.193 4.533 4.340 0.000 0.000 0.185 166 L C 0.664 177.415 176.870 -0.197 0.000 1.137 166 L CA 0.377 55.030 54.840 -0.311 0.000 0.919 166 L CB 0.156 42.138 42.059 -0.128 0.000 1.560 166 L HN 0.727 nan 8.230 nan 0.000 0.515 167 D N -2.083 118.253 120.400 -0.107 0.000 4.892 167 D HA 0.100 4.740 4.640 0.000 0.000 0.286 167 D C -1.238 175.035 176.300 -0.045 0.000 1.827 167 D CA -0.340 53.615 54.000 -0.075 0.000 1.031 167 D CB 0.475 41.233 40.800 -0.070 0.000 1.740 167 D HN 0.380 nan 8.370 nan 0.000 0.658 168 K N 0.884 121.264 120.400 -0.033 0.000 2.185 168 K HA 0.362 4.682 4.320 0.000 0.000 0.271 168 K C 0.114 176.703 176.600 -0.018 0.000 1.013 168 K CA -0.125 56.148 56.287 -0.024 0.000 0.943 168 K CB 1.486 33.974 32.500 -0.021 0.000 0.998 168 K HN 0.180 nan 8.250 nan 0.000 0.468 169 E N 1.414 121.603 120.200 -0.018 0.000 2.501 169 E HA -0.022 4.328 4.350 0.000 0.000 0.201 169 E C 1.250 177.839 176.600 -0.019 0.000 1.016 169 E CA -0.221 56.169 56.400 -0.016 0.000 0.920 169 E CB 0.516 30.205 29.700 -0.018 0.000 1.023 169 E HN 0.642 nan 8.360 nan 0.000 0.474 170 K N 1.701 122.090 120.400 -0.018 0.000 2.286 170 K HA -0.211 4.109 4.320 0.000 0.000 0.203 170 K C 1.233 177.823 176.600 -0.017 0.000 1.045 170 K CA 1.235 57.511 56.287 -0.019 0.000 0.935 170 K CB -0.245 32.245 32.500 -0.016 0.000 0.737 170 K HN 0.326 nan 8.250 nan 0.000 0.460 171 N N 1.033 119.725 118.700 -0.013 0.000 2.270 171 N HA -0.100 4.640 4.740 0.000 0.000 0.181 171 N C 1.846 177.346 175.510 -0.015 0.000 1.016 171 N CA 0.556 53.600 53.050 -0.010 0.000 0.870 171 N CB -0.007 38.478 38.487 -0.004 0.000 0.979 171 N HN 0.259 nan 8.380 nan 0.000 0.431 172 L N 0.543 121.753 121.223 -0.021 0.000 2.291 172 L HA -0.064 4.276 4.340 0.000 0.000 0.214 172 L C 2.511 179.354 176.870 -0.045 0.000 1.120 172 L CA 0.552 55.374 54.840 -0.030 0.000 0.799 172 L CB -0.217 41.823 42.059 -0.031 0.000 0.925 172 L HN 0.163 nan 8.230 nan 0.000 0.446 173 Q N 0.216 119.991 119.800 -0.041 0.000 1.969 173 Q HA -0.102 4.238 4.340 0.000 0.000 0.198 173 Q C 2.420 178.395 176.000 -0.041 0.000 0.978 173 Q CA 1.251 57.023 55.803 -0.050 0.000 0.830 173 Q CB -0.386 28.329 28.738 -0.039 0.000 0.896 173 Q HN 0.490 nan 8.270 nan 0.000 0.431 174 L N 1.516 122.724 121.223 -0.024 0.000 2.021 174 L HA -0.225 4.115 4.340 0.000 0.000 0.215 174 L C 2.592 179.458 176.870 -0.008 0.000 1.074 174 L CA 1.677 56.510 54.840 -0.013 0.000 0.760 174 L CB -0.962 41.093 42.059 -0.008 0.000 0.889 174 L HN 0.332 nan 8.230 nan 0.000 0.433 175 E N 1.328 121.522 120.200 -0.011 0.000 2.209 175 E HA -0.275 4.075 4.350 0.000 0.000 0.196 175 E C 1.984 178.586 176.600 0.003 0.000 0.993 175 E CA 1.554 57.952 56.400 -0.004 0.000 0.819 175 E CB 0.070 29.764 29.700 -0.010 0.000 0.745 175 E HN 0.279 nan 8.360 nan 0.000 0.477 176 K N 0.739 121.124 120.400 -0.026 0.000 2.031 176 K HA 0.062 4.382 4.320 0.000 0.000 0.205 176 K C 2.039 178.657 176.600 0.031 0.000 1.049 176 K CA 1.548 57.803 56.287 -0.052 0.000 0.939 176 K CB -0.737 31.655 32.500 -0.179 0.000 0.717 176 K HN 0.178 nan 8.250 nan 0.000 0.438 177 A N 0.822 123.654 122.820 0.020 0.000 1.834 177 A HA -0.131 4.189 4.320 0.000 0.000 0.216 177 A C 2.344 179.974 177.584 0.077 0.000 1.203 177 A CA 2.594 54.666 52.037 0.058 0.000 0.621 177 A CB -1.489 17.528 19.000 0.028 0.000 0.841 177 A HN 0.372 nan 8.150 nan 0.000 0.446 178 A N -0.487 122.362 122.820 0.048 0.000 2.082 178 A HA -0.250 4.070 4.320 0.000 0.000 0.224 178 A C 2.378 179.998 177.584 0.061 0.000 1.179 178 A CA 3.224 55.288 52.037 0.044 0.000 0.670 178 A CB -0.823 18.194 19.000 0.028 0.000 0.817 178 A HN 1.210 nan 8.150 nan 0.000 0.475 179 S N -3.401 112.356 115.700 0.095 0.000 2.620 179 S HA 0.066 4.536 4.470 0.000 0.000 0.234 179 S C 1.851 176.542 174.600 0.151 0.000 1.064 179 S CA 0.643 58.910 58.200 0.112 0.000 0.920 179 S CB -0.709 62.567 63.200 0.126 0.000 0.826 179 S HN 0.341 nan 8.310 nan 0.000 0.557 180 Y N 3.292 123.594 120.300 0.004 0.000 2.165 180 Y HA 0.065 4.615 4.550 0.000 0.000 0.286 180 Y C 1.497 177.401 175.900 0.008 0.000 1.155 180 Y CA 0.747 58.850 58.100 0.006 0.000 1.164 180 Y CB -0.721 37.741 38.460 0.003 0.000 0.978 180 Y HN 0.486 nan 8.280 nan 0.000 0.513 181 I N -0.781 119.875 120.570 0.144 0.000 2.710 181 I HA 0.246 4.416 4.170 0.000 0.000 0.307 181 I C 0.741 176.881 176.117 0.039 0.000 1.175 181 I CA 0.397 61.739 61.300 0.070 0.000 2.125 181 I CB -0.364 37.669 38.000 0.056 0.000 1.576 181 I HN 0.070 nan 8.210 nan 0.000 0.995 182 A N 3.972 126.799 122.820 0.011 0.000 2.579 182 A HA 0.229 4.549 4.320 0.000 0.000 0.273 182 A C 1.244 178.838 177.584 0.015 0.000 1.363 182 A CA -0.358 51.682 52.037 0.005 0.000 0.953 182 A CB -0.768 18.215 19.000 -0.028 0.000 1.034 182 A HN 0.711 nan 8.150 nan 0.000 0.536 183 N N 0.434 119.144 118.700 0.016 0.000 2.635 183 N HA -0.112 4.628 4.740 0.000 0.000 0.191 183 N C 1.347 176.893 175.510 0.060 0.000 1.155 183 N CA 0.692 53.753 53.050 0.018 0.000 0.927 183 N CB -0.253 38.222 38.487 -0.020 0.000 0.976 183 N HN 0.649 nan 8.380 nan 0.000 0.448 184 L N 0.887 122.143 121.223 0.056 0.000 2.079 184 L HA -0.167 4.173 4.340 0.000 0.000 0.210 184 L C 2.297 179.222 176.870 0.091 0.000 1.081 184 L CA 1.172 56.054 54.840 0.070 0.000 0.752 184 L CB -0.501 41.585 42.059 0.045 0.000 0.896 184 L HN 0.092 nan 8.230 nan 0.000 0.433 185 K N 0.258 120.703 120.400 0.075 0.000 2.032 185 K HA -0.251 4.069 4.320 0.000 0.000 0.218 185 K C 0.737 177.384 176.600 0.078 0.000 1.054 185 K CA 1.085 57.407 56.287 0.058 0.000 0.941 185 K CB -0.528 32.003 32.500 0.052 0.000 0.720 185 K HN -0.007 nan 8.250 nan 0.000 0.449 186 F N 1.999 121.935 119.950 -0.024 0.000 2.100 186 F HA -0.289 4.238 4.527 -0.000 0.000 0.436 186 F C 0.014 175.778 175.800 -0.061 0.000 0.805 186 F CA 1.140 59.124 58.000 -0.027 0.000 1.045 186 F CB 0.052 39.040 39.000 -0.019 0.000 0.820 186 F HN 0.206 nan 8.300 nan 0.000 0.536 187 E N 6.435 126.134 120.200 -0.835 0.000 2.558 187 E HA 0.142 4.492 4.350 0.000 0.000 0.345 187 E C -0.438 175.673 176.600 -0.815 0.000 0.928 187 E CA -1.061 54.878 56.400 -0.768 0.000 0.774 187 E CB 0.630 30.048 29.700 -0.469 0.000 1.462 187 E HN 0.684 nan 8.360 nan 0.000 0.387 188 R N 2.169 122.208 120.500 -0.769 0.000 3.255 188 R HA 0.124 4.464 4.340 0.000 0.000 0.268 188 R C -0.159 175.825 176.300 -0.528 0.000 1.121 188 R CA 0.304 56.168 56.100 -0.393 0.000 1.133 188 R CB -0.305 29.867 30.300 -0.213 0.000 1.038 188 R HN 0.474 nan 8.270 nan 0.000 0.523 189 F N -1.332 118.548 119.950 -0.118 0.000 2.570 189 F HA 0.143 4.670 4.527 0.000 0.000 0.290 189 F C 2.071 177.837 175.800 -0.057 0.000 0.910 189 F CA 0.361 58.312 58.000 -0.081 0.000 1.119 189 F CB -0.348 38.614 39.000 -0.063 0.000 0.922 189 F HN 0.602 nan 8.300 nan 0.000 0.703 190 E N 2.056 122.344 120.200 0.146 0.000 2.455 190 E HA -0.229 4.121 4.350 0.000 0.000 0.202 190 E C 1.292 177.910 176.600 0.030 0.000 1.045 190 E CA 1.325 57.770 56.400 0.074 0.000 0.872 190 E CB -0.788 28.947 29.700 0.058 0.000 0.792 190 E HN 0.705 nan 8.360 nan 0.000 0.542 191 E N 1.377 121.575 120.200 -0.005 0.000 2.147 191 E HA -0.161 4.189 4.350 0.000 0.000 0.199 191 E C 0.832 177.416 176.600 -0.026 0.000 1.005 191 E CA 1.253 57.627 56.400 -0.043 0.000 0.810 191 E CB -0.323 29.309 29.700 -0.113 0.000 0.736 191 E HN 0.122 nan 8.360 nan 0.000 0.460 192 V N 1.284 121.190 119.914 -0.014 0.000 3.170 192 V HA 0.207 4.327 4.120 0.000 0.000 0.309 192 V C 0.598 176.702 176.094 0.016 0.000 1.071 192 V CA -0.838 61.461 62.300 -0.002 0.000 1.063 192 V CB 1.718 33.542 31.823 0.002 0.000 1.123 192 V HN 0.058 nan 8.190 nan 0.000 0.464 193 V N 0.000 119.923 119.914 0.015 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 0.016 0.000 1.235 193 V CB 0.000 31.831 31.823 0.014 0.000 1.184 193 V HN 0.000 nan 8.190 nan 0.000 0.556