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_J 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 0.020 0.000 1.280 95 N CA 0.000 53.060 53.050 0.017 0.000 0.885 95 N CB 0.000 38.495 38.487 0.014 0.000 1.341 96 E N 1.745 121.955 120.200 0.016 0.000 2.179 96 E HA 0.197 4.547 4.350 0.000 0.000 0.236 96 E C 1.857 178.475 176.600 0.030 0.000 0.843 96 E CA 0.189 56.600 56.400 0.018 0.000 1.245 96 E CB -0.293 29.413 29.700 0.010 0.000 1.113 96 E HN 0.162 nan 8.360 nan 0.000 0.548 97 L N 1.421 122.661 121.223 0.028 0.000 2.261 97 L HA -0.200 4.140 4.340 0.000 0.000 0.216 97 L C 2.468 179.390 176.870 0.087 0.000 1.114 97 L CA 1.030 55.901 54.840 0.050 0.000 0.777 97 L CB -0.800 41.276 42.059 0.028 0.000 0.910 97 L HN 0.263 nan 8.230 nan 0.000 0.440 98 E N 1.382 121.617 120.200 0.058 0.000 2.072 98 E HA -0.248 4.102 4.350 0.000 0.000 0.218 98 E C 1.961 178.640 176.600 0.131 0.000 1.051 98 E CA 2.586 59.035 56.400 0.082 0.000 0.880 98 E CB -0.577 29.150 29.700 0.045 0.000 0.783 98 E HN 0.207 nan 8.360 nan 0.000 0.473 99 V N 0.660 120.623 119.914 0.081 0.000 2.453 99 V HA -0.109 4.011 4.120 0.000 0.000 0.247 99 V C 2.698 178.829 176.094 0.061 0.000 1.048 99 V CA 1.810 64.148 62.300 0.063 0.000 1.049 99 V CB -0.662 31.181 31.823 0.034 0.000 0.672 99 V HN 0.308 nan 8.190 nan 0.000 0.457 100 R N -0.605 119.937 120.500 0.070 0.000 2.096 100 R HA -0.260 4.080 4.340 0.000 0.000 0.240 100 R C 2.393 178.742 176.300 0.082 0.000 1.139 100 R CA 2.482 58.619 56.100 0.062 0.000 0.952 100 R CB -0.458 29.880 30.300 0.063 0.000 0.854 100 R HN 0.639 nan 8.270 nan 0.000 0.436 101 Y N 0.227 120.526 120.300 -0.001 0.000 2.184 101 Y HA -0.089 4.461 4.550 0.000 0.000 0.290 101 Y C 2.420 178.319 175.900 -0.001 0.000 1.129 101 Y CA 1.830 59.929 58.100 -0.001 0.000 1.144 101 Y CB -0.638 37.822 38.460 -0.001 0.000 0.995 101 Y HN 0.013 nan 8.280 nan 0.000 0.513 102 S N -0.027 115.672 115.700 -0.002 0.000 2.528 102 S HA -0.171 4.299 4.470 0.000 0.000 0.244 102 S C 1.584 176.100 174.600 -0.139 0.000 0.982 102 S CA 1.461 59.596 58.200 -0.109 0.000 0.953 102 S CB -0.428 62.794 63.200 0.038 0.000 0.754 102 S HN 0.706 nan 8.310 nan 0.000 0.529 103 E N -0.097 120.034 120.200 -0.116 0.000 2.079 103 E HA 0.031 4.381 4.350 0.000 0.000 0.191 103 E C 1.646 178.171 176.600 -0.126 0.000 0.961 103 E CA 0.840 57.187 56.400 -0.089 0.000 0.823 103 E CB -0.076 29.597 29.700 -0.044 0.000 0.789 103 E HN 0.325 nan 8.360 nan 0.000 0.459 104 V N 2.196 122.020 119.914 -0.150 0.000 3.440 104 V HA -0.153 3.967 4.120 0.000 0.000 0.274 104 V C 1.743 177.712 176.094 -0.209 0.000 1.207 104 V CA 1.062 63.274 62.300 -0.145 0.000 1.183 104 V CB -0.564 31.196 31.823 -0.106 0.000 0.837 104 V HN 0.233 nan 8.190 nan 0.000 0.532 105 L N -0.895 120.170 121.223 -0.263 0.000 2.515 105 L HA 0.185 4.525 4.340 0.000 0.000 0.202 105 L C 2.624 179.413 176.870 -0.136 0.000 1.056 105 L CA 0.474 55.168 54.840 -0.243 0.000 0.847 105 L CB 0.043 41.889 42.059 -0.355 0.000 1.131 105 L HN 0.066 nan 8.230 nan 0.000 0.484 106 R N -0.243 120.187 120.500 -0.116 0.000 2.148 106 R HA -0.104 4.236 4.340 0.000 0.000 0.227 106 R C 0.954 177.218 176.300 -0.060 0.000 1.103 106 R CA 0.623 56.680 56.100 -0.072 0.000 0.983 106 R CB -0.030 30.235 30.300 -0.059 0.000 0.874 106 R HN 0.147 nan 8.270 nan 0.000 0.451 107 E N 0.934 121.093 120.200 -0.068 0.000 2.304 107 E HA -0.011 4.339 4.350 0.000 0.000 0.212 107 E C 0.162 176.732 176.600 -0.050 0.000 1.185 107 E CA 0.093 56.461 56.400 -0.054 0.000 1.326 107 E CB 0.360 30.028 29.700 -0.054 0.000 1.283 107 E HN 0.106 nan 8.360 nan 0.000 0.440 108 L N -0.688 120.506 121.223 -0.049 0.000 4.183 108 L HA 0.186 4.526 4.340 0.000 0.000 0.406 108 L C 1.071 177.923 176.870 -0.029 0.000 1.119 108 L CA 0.434 55.251 54.840 -0.038 0.000 1.467 108 L CB 0.300 42.327 42.059 -0.054 0.000 1.684 108 L HN 0.028 nan 8.230 nan 0.000 0.633 109 E N -0.589 119.590 120.200 -0.034 0.000 2.400 109 E HA 0.042 4.392 4.350 0.000 0.000 0.195 109 E C 1.538 178.130 176.600 -0.012 0.000 1.012 109 E CA 0.236 56.620 56.400 -0.025 0.000 0.875 109 E CB 0.362 30.043 29.700 -0.032 0.000 0.859 109 E HN 0.464 nan 8.360 nan 0.000 0.498 110 R N -0.151 120.343 120.500 -0.010 0.000 2.103 110 R HA 0.155 4.495 4.340 0.000 0.000 0.212 110 R C 2.401 178.725 176.300 0.039 0.000 1.107 110 R CA 0.296 56.399 56.100 0.004 0.000 1.025 110 R CB -0.255 30.037 30.300 -0.014 0.000 0.929 110 R HN -0.055 nan 8.270 nan 0.000 0.456 111 R N 1.059 121.578 120.500 0.031 0.000 2.261 111 R HA -0.096 4.244 4.340 0.000 0.000 0.236 111 R C 1.466 177.816 176.300 0.083 0.000 1.141 111 R CA 0.982 57.128 56.100 0.076 0.000 1.001 111 R CB 0.053 30.376 30.300 0.038 0.000 0.866 111 R HN 0.150 nan 8.270 nan 0.000 0.468 112 I N 0.164 120.758 120.570 0.039 0.000 2.731 112 I HA -0.130 4.040 4.170 0.000 0.000 0.260 112 I C 1.955 178.076 176.117 0.006 0.000 1.138 112 I CA 0.556 61.864 61.300 0.013 0.000 1.461 112 I CB -0.486 37.513 38.000 -0.003 0.000 1.128 112 I HN 0.119 nan 8.210 nan 0.000 0.438 113 I N 0.387 120.969 120.570 0.020 0.000 2.546 113 I HA -0.237 3.933 4.170 0.000 0.000 0.255 113 I C 2.555 178.690 176.117 0.031 0.000 1.163 113 I CA 1.276 62.583 61.300 0.011 0.000 1.457 113 I CB -1.438 36.569 38.000 0.011 0.000 1.092 113 I HN 0.300 nan 8.210 nan 0.000 0.434 114 H N 1.413 120.466 119.070 -0.028 0.000 2.307 114 H HA -0.125 4.431 4.556 0.000 0.000 0.303 114 H C 1.894 177.208 175.328 -0.023 0.000 1.073 114 H CA 1.498 57.531 56.048 -0.025 0.000 1.338 114 H CB -0.339 29.410 29.762 -0.022 0.000 1.389 114 H HN 0.118 nan 8.280 nan 0.000 0.503 115 L N 0.742 121.851 121.223 -0.190 0.000 2.549 115 L HA -0.046 4.294 4.340 0.000 0.000 0.229 115 L C 2.123 178.894 176.870 -0.165 0.000 1.158 115 L CA 1.315 56.016 54.840 -0.231 0.000 0.842 115 L CB -0.579 41.429 42.059 -0.086 0.000 0.952 115 L HN 0.405 nan 8.230 nan 0.000 0.452 116 Q N -0.319 119.406 119.800 -0.124 0.000 2.096 116 Q HA -0.166 4.174 4.340 0.000 0.000 0.197 116 Q C 2.356 178.293 176.000 -0.105 0.000 0.964 116 Q CA 1.558 57.303 55.803 -0.096 0.000 0.838 116 Q CB -0.164 28.532 28.738 -0.070 0.000 0.906 116 Q HN 0.492 nan 8.270 nan 0.000 0.444 117 R N -0.001 120.426 120.500 -0.121 0.000 2.103 117 R HA -0.204 4.136 4.340 0.000 0.000 0.234 117 R C 2.235 178.469 176.300 -0.110 0.000 1.132 117 R CA 2.056 58.095 56.100 -0.103 0.000 0.925 117 R CB -0.226 30.018 30.300 -0.093 0.000 0.842 117 R HN 0.223 nan 8.270 nan 0.000 0.430 118 R N 0.200 120.598 120.500 -0.170 0.000 2.136 118 R HA -0.177 4.163 4.340 0.000 0.000 0.242 118 R C 2.297 178.549 176.300 -0.080 0.000 1.131 118 R CA 2.233 58.256 56.100 -0.128 0.000 0.937 118 R CB -0.691 29.512 30.300 -0.162 0.000 0.863 118 R HN 0.383 nan 8.270 nan 0.000 0.435 119 I N 0.841 121.361 120.570 -0.084 0.000 3.241 119 I HA -0.137 4.033 4.170 0.000 0.000 0.280 119 I C 1.415 177.506 176.117 -0.043 0.000 1.320 119 I CA 0.709 61.975 61.300 -0.056 0.000 1.413 119 I CB -0.351 37.612 38.000 -0.060 0.000 1.060 119 I HN 0.263 nan 8.210 nan 0.000 0.500 120 N N 0.303 118.976 118.700 -0.046 0.000 2.397 120 N HA 0.063 4.803 4.740 0.000 0.000 0.190 120 N C 1.688 177.189 175.510 -0.014 0.000 1.099 120 N CA 0.111 53.144 53.050 -0.028 0.000 0.876 120 N CB 0.197 38.661 38.487 -0.038 0.000 1.143 120 N HN 0.128 nan 8.380 nan 0.000 0.468 121 M N 0.257 119.842 119.600 -0.024 0.000 2.193 121 M HA -0.033 4.447 4.480 0.000 0.000 0.265 121 M C 1.174 177.470 176.300 -0.006 0.000 1.071 121 M CA 1.345 56.636 55.300 -0.015 0.000 1.140 121 M CB 0.128 32.714 32.600 -0.024 0.000 1.369 121 M HN 0.135 nan 8.290 nan 0.000 0.423 122 Q N 0.273 120.068 119.800 -0.009 0.000 2.437 122 Q HA -0.097 4.243 4.340 0.000 0.000 0.210 122 Q C 1.870 177.878 176.000 0.013 0.000 0.972 122 Q CA 0.899 56.702 55.803 0.000 0.000 0.903 122 Q CB -0.064 28.672 28.738 -0.005 0.000 0.967 122 Q HN 0.567 nan 8.270 nan 0.000 0.486 123 L N 0.039 121.272 121.223 0.016 0.000 2.049 123 L HA -0.155 4.185 4.340 0.000 0.000 0.203 123 L C 2.408 179.298 176.870 0.033 0.000 1.074 123 L CA 1.042 55.902 54.840 0.033 0.000 0.749 123 L CB -0.407 41.677 42.059 0.043 0.000 0.907 123 L HN 0.217 nan 8.230 nan 0.000 0.439 124 Q N -0.146 119.669 119.800 0.025 0.000 2.096 124 Q HA -0.270 4.070 4.340 0.000 0.000 0.204 124 Q C 2.235 178.248 176.000 0.021 0.000 0.982 124 Q CA 1.680 57.496 55.803 0.022 0.000 0.850 124 Q CB -0.180 28.566 28.738 0.013 0.000 0.901 124 Q HN 0.557 nan 8.270 nan 0.000 0.422 125 Q N 0.215 120.025 119.800 0.018 0.000 2.002 125 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 125 Q C 2.067 178.083 176.000 0.027 0.000 0.988 125 Q CA 1.118 56.933 55.803 0.019 0.000 0.843 125 Q CB -0.216 28.531 28.738 0.014 0.000 0.908 125 Q HN 0.255 nan 8.270 nan 0.000 0.420 126 L N 0.424 121.664 121.223 0.029 0.000 2.353 126 L HA -0.134 4.206 4.340 0.000 0.000 0.220 126 L C 2.208 179.105 176.870 0.045 0.000 1.133 126 L CA 1.558 56.419 54.840 0.035 0.000 0.798 126 L CB -0.651 41.429 42.059 0.034 0.000 0.922 126 L HN 0.214 nan 8.230 nan 0.000 0.445 127 T N -1.121 113.460 114.554 0.046 0.000 2.942 127 T HA -0.028 4.322 4.350 0.000 0.000 0.265 127 T C 1.889 176.628 174.700 0.065 0.000 1.062 127 T CA 0.857 62.990 62.100 0.054 0.000 1.139 127 T CB 0.008 68.903 68.868 0.045 0.000 0.883 127 T HN 0.182 nan 8.240 nan 0.000 0.468 128 L N 0.223 121.479 121.223 0.054 0.000 2.034 128 L HA 0.091 4.431 4.340 0.000 0.000 0.203 128 L C 2.325 179.251 176.870 0.093 0.000 1.074 128 L CA 0.564 55.445 54.840 0.069 0.000 0.748 128 L CB -0.573 41.511 42.059 0.041 0.000 0.905 128 L HN 0.183 nan 8.230 nan 0.000 0.439 129 L N 0.273 121.532 121.223 0.060 0.000 2.270 129 L HA -0.284 4.056 4.340 0.000 0.000 0.217 129 L C 2.522 179.420 176.870 0.047 0.000 1.107 129 L CA 1.747 56.616 54.840 0.047 0.000 0.772 129 L CB -0.664 41.414 42.059 0.032 0.000 0.902 129 L HN 0.366 nan 8.230 nan 0.000 0.439 130 Q N -1.788 118.049 119.800 0.062 0.000 2.096 130 Q HA -0.237 4.103 4.340 0.000 0.000 0.197 130 Q C 2.251 178.288 176.000 0.062 0.000 0.964 130 Q CA 1.345 57.180 55.803 0.054 0.000 0.838 130 Q CB -0.365 28.412 28.738 0.064 0.000 0.906 130 Q HN 0.735 nan 8.270 nan 0.000 0.444 131 H N 0.458 119.533 119.070 0.008 0.000 2.428 131 H HA 0.021 4.577 4.556 0.000 0.000 0.296 131 H C 1.225 176.554 175.328 0.002 0.000 1.062 131 H CA 1.363 57.414 56.048 0.006 0.000 1.350 131 H CB 0.132 29.901 29.762 0.012 0.000 1.403 131 H HN 0.420 nan 8.280 nan 0.000 0.533 132 N N 0.278 119.011 118.700 0.055 0.000 2.142 132 N HA -0.086 4.654 4.740 0.000 0.000 0.186 132 N C 2.074 177.543 175.510 -0.069 0.000 1.023 132 N CA 1.028 54.078 53.050 -0.001 0.000 0.852 132 N CB 0.200 38.719 38.487 0.053 0.000 0.998 132 N HN 0.301 nan 8.380 nan 0.000 0.424 133 I N 1.351 121.894 120.570 -0.046 0.000 2.493 133 I HA -0.199 3.971 4.170 0.000 0.000 0.254 133 I C 2.549 178.613 176.117 -0.089 0.000 1.160 133 I CA 0.795 62.065 61.300 -0.051 0.000 1.445 133 I CB -0.151 37.831 38.000 -0.030 0.000 1.086 133 I HN 0.107 nan 8.210 nan 0.000 0.433 134 K N 1.071 121.391 120.400 -0.135 0.000 2.148 134 K HA -0.160 4.160 4.320 0.000 0.000 0.204 134 K C 2.074 178.558 176.600 -0.194 0.000 1.050 134 K CA 2.108 58.295 56.287 -0.167 0.000 0.942 134 K CB -0.151 32.229 32.500 -0.199 0.000 0.724 134 K HN 0.448 nan 8.250 nan 0.000 0.446 135 T N -1.950 112.453 114.554 -0.251 0.000 2.939 135 T HA -0.072 4.278 4.350 0.000 0.000 0.254 135 T C 2.033 176.674 174.700 -0.098 0.000 1.041 135 T CA 0.707 62.696 62.100 -0.186 0.000 1.142 135 T CB -0.171 68.576 68.868 -0.202 0.000 0.874 135 T HN 0.243 nan 8.240 nan 0.000 0.452 136 Q N 0.485 120.237 119.800 -0.080 0.000 2.061 136 Q HA -0.101 4.239 4.340 0.000 0.000 0.204 136 Q C 2.382 178.356 176.000 -0.043 0.000 0.984 136 Q CA 1.691 57.467 55.803 -0.046 0.000 0.846 136 Q CB -0.476 28.242 28.738 -0.034 0.000 0.902 136 Q HN 0.419 nan 8.270 nan 0.000 0.421 137 V N 0.165 120.048 119.914 -0.052 0.000 2.568 137 V HA -0.237 3.883 4.120 0.000 0.000 0.253 137 V C 2.164 178.233 176.094 -0.041 0.000 1.072 137 V CA 2.245 64.518 62.300 -0.044 0.000 1.084 137 V CB -0.231 31.560 31.823 -0.054 0.000 0.676 137 V HN 0.493 nan 8.190 nan 0.000 0.469 138 S N -1.247 114.423 115.700 -0.051 0.000 2.356 138 S HA -0.213 4.257 4.470 0.000 0.000 0.219 138 S C 2.034 176.618 174.600 -0.028 0.000 1.036 138 S CA 1.652 59.827 58.200 -0.041 0.000 0.965 138 S CB -0.349 62.820 63.200 -0.051 0.000 0.864 138 S HN 0.775 nan 8.310 nan 0.000 0.471 139 Q N 0.275 120.057 119.800 -0.029 0.000 2.077 139 Q HA -0.140 4.200 4.340 0.000 0.000 0.206 139 Q C 2.023 178.015 176.000 -0.013 0.000 0.989 139 Q CA 1.943 57.734 55.803 -0.019 0.000 0.853 139 Q CB -0.281 28.445 28.738 -0.019 0.000 0.907 139 Q HN 0.529 nan 8.270 nan 0.000 0.418 140 I N 0.789 121.351 120.570 -0.013 0.000 2.208 140 I HA -0.255 3.915 4.170 0.000 0.000 0.245 140 I C 2.391 178.509 176.117 0.002 0.000 1.097 140 I CA 0.855 62.152 61.300 -0.005 0.000 1.363 140 I CB -1.060 36.938 38.000 -0.004 0.000 1.051 140 I HN 0.370 nan 8.210 nan 0.000 0.413 141 L N 0.886 122.108 121.223 -0.002 0.000 2.141 141 L HA -0.141 4.199 4.340 0.000 0.000 0.209 141 L C 2.698 179.573 176.870 0.008 0.000 1.094 141 L CA 1.572 56.416 54.840 0.006 0.000 0.763 141 L CB -0.722 41.336 42.059 -0.002 0.000 0.908 141 L HN 0.102 nan 8.230 nan 0.000 0.437 142 R N -1.279 119.221 120.500 -0.000 0.000 2.070 142 R HA -0.129 4.211 4.340 0.000 0.000 0.232 142 R C 2.172 178.471 176.300 -0.003 0.000 1.138 142 R CA 1.904 58.003 56.100 -0.002 0.000 0.936 142 R CB -0.477 29.819 30.300 -0.006 0.000 0.839 142 R HN 0.263 nan 8.270 nan 0.000 0.429 143 V N 1.742 121.652 119.914 -0.007 0.000 2.324 143 V HA -0.258 3.862 4.120 0.000 0.000 0.250 143 V C 2.442 178.526 176.094 -0.017 0.000 1.060 143 V CA 1.932 64.222 62.300 -0.016 0.000 1.042 143 V CB -0.530 31.283 31.823 -0.016 0.000 0.650 143 V HN 0.441 nan 8.190 nan 0.000 0.450 144 E N -0.307 119.898 120.200 0.008 0.000 2.086 144 E HA -0.242 4.108 4.350 0.000 0.000 0.200 144 E C 2.258 178.882 176.600 0.041 0.000 1.012 144 E CA 1.866 58.292 56.400 0.044 0.000 0.812 144 E CB -0.471 29.271 29.700 0.070 0.000 0.743 144 E HN 0.444 nan 8.360 nan 0.000 0.453 145 V N 0.951 120.882 119.914 0.029 0.000 2.591 145 V HA -0.174 3.946 4.120 0.000 0.000 0.249 145 V C 1.392 177.485 176.094 -0.001 0.000 1.053 145 V CA 1.800 64.118 62.300 0.029 0.000 1.068 145 V CB -0.155 31.683 31.823 0.026 0.000 0.689 145 V HN 0.113 nan 8.190 nan 0.000 0.462 146 D N 0.251 120.640 120.400 -0.017 0.000 2.097 146 D HA -0.135 4.505 4.640 0.000 0.000 0.195 146 D C 1.996 178.262 176.300 -0.057 0.000 0.989 146 D CA 1.718 55.701 54.000 -0.029 0.000 0.827 146 D CB -0.228 40.556 40.800 -0.027 0.000 0.966 146 D HN 0.441 nan 8.370 nan 0.000 0.456 147 I N 0.611 121.123 120.570 -0.097 0.000 2.286 147 I HA -0.260 3.910 4.170 0.000 0.000 0.248 147 I C 2.037 178.017 176.117 -0.228 0.000 1.115 147 I CA 1.115 62.306 61.300 -0.182 0.000 1.392 147 I CB -0.187 37.652 38.000 -0.267 0.000 1.065 147 I HN -0.034 nan 8.210 nan 0.000 0.418 148 D N 0.831 121.130 120.400 -0.168 0.000 2.092 148 D HA -0.165 4.475 4.640 0.000 0.000 0.193 148 D C 2.141 178.444 176.300 0.005 0.000 0.994 148 D CA 1.453 55.427 54.000 -0.043 0.000 0.828 148 D CB 0.029 40.892 40.800 0.105 0.000 0.963 148 D HN 0.067 nan 8.370 nan 0.000 0.450 149 V N 0.676 120.590 119.914 -0.000 0.000 2.343 149 V HA -0.189 3.931 4.120 0.000 0.000 0.247 149 V C 2.537 178.629 176.094 -0.004 0.000 1.051 149 V CA 1.751 64.055 62.300 0.007 0.000 1.036 149 V CB -0.961 30.862 31.823 0.001 0.000 0.654 149 V HN 0.371 nan 8.190 nan 0.000 0.451 150 A N 0.101 122.905 122.820 -0.027 0.000 1.835 150 A HA -0.160 4.160 4.320 0.000 0.000 0.215 150 A C 2.196 179.773 177.584 -0.011 0.000 1.199 150 A CA 1.885 53.906 52.037 -0.027 0.000 0.615 150 A CB -0.711 18.262 19.000 -0.045 0.000 0.838 150 A HN 0.463 nan 8.150 nan 0.000 0.444 151 L N -0.971 120.239 121.223 -0.022 0.000 2.051 151 L HA -0.268 4.072 4.340 0.000 0.000 0.214 151 L C 2.782 179.733 176.870 0.136 0.000 1.076 151 L CA 1.985 56.850 54.840 0.041 0.000 0.758 151 L CB -0.533 41.529 42.059 0.006 0.000 0.890 151 L HN 0.457 nan 8.230 nan 0.000 0.433 152 R N 0.140 120.712 120.500 0.120 0.000 2.200 152 R HA -0.173 4.167 4.340 0.000 0.000 0.234 152 R C 2.268 178.544 176.300 -0.041 0.000 1.127 152 R CA 1.128 57.292 56.100 0.106 0.000 0.989 152 R CB -0.167 30.183 30.300 0.083 0.000 0.869 152 R HN 0.398 nan 8.270 nan 0.000 0.459 153 A N -0.141 122.666 122.820 -0.021 0.000 2.015 153 A HA -0.152 4.168 4.320 0.000 0.000 0.219 153 A C 2.225 179.767 177.584 -0.069 0.000 1.163 153 A CA 1.384 53.392 52.037 -0.049 0.000 0.646 153 A CB -0.547 18.437 19.000 -0.027 0.000 0.806 153 A HN 0.573 nan 8.150 nan 0.000 0.448 154 C N -0.504 118.776 119.300 -0.033 0.000 2.448 154 C HA 0.009 4.469 4.460 0.000 0.000 0.280 154 C C 2.532 177.461 174.990 -0.102 0.000 1.398 154 C CA 0.864 59.875 59.018 -0.013 0.000 1.774 154 C CB -1.157 26.634 27.740 0.085 0.000 1.888 154 C HN 0.781 nan 8.230 nan 0.000 0.519 155 K N 1.686 121.838 120.400 -0.413 0.000 2.074 155 K HA -0.158 4.162 4.320 0.000 0.000 0.209 155 K C 1.716 178.124 176.600 -0.320 0.000 1.048 155 K CA 2.022 57.829 56.287 -0.800 0.000 0.926 155 K CB -0.452 31.177 32.500 -1.452 0.000 0.713 155 K HN 0.491 nan 8.250 nan 0.000 0.444 156 G N -0.688 107.975 108.800 -0.229 0.000 3.314 156 G HA2 0.007 3.967 3.960 0.000 0.000 0.238 156 G HA3 0.007 3.967 3.960 0.000 0.000 0.238 156 G C 0.738 175.594 174.900 -0.074 0.000 1.184 156 G CA 0.217 45.241 45.100 -0.127 0.000 0.806 156 G HN 0.357 nan 8.290 nan 0.000 0.536 157 S N -1.581 114.083 115.700 -0.060 0.000 2.648 157 S HA 0.210 4.680 4.470 0.000 0.000 0.270 157 S C 0.470 175.065 174.600 -0.008 0.000 1.080 157 S CA -0.096 58.087 58.200 -0.028 0.000 1.159 157 S CB 0.298 63.484 63.200 -0.024 0.000 1.091 157 S HN 0.215 nan 8.310 nan 0.000 0.605 158 C N 1.296 120.599 119.300 0.004 0.000 2.667 158 C HA 0.865 5.325 4.460 0.000 0.000 0.323 158 C C 2.045 177.056 174.990 0.035 0.000 1.214 158 C CA -0.327 58.707 59.018 0.026 0.000 1.721 158 C CB 1.043 28.812 27.740 0.049 0.000 2.275 158 C HN 0.524 nan 8.230 nan 0.000 0.491 159 A N 1.236 124.076 122.820 0.033 0.000 1.865 159 A HA -0.090 4.230 4.320 0.000 0.000 0.217 159 A C 1.234 178.849 177.584 0.052 0.000 1.191 159 A CA 1.818 53.875 52.037 0.033 0.000 0.623 159 A CB -0.226 18.789 19.000 0.026 0.000 0.826 159 A HN 0.827 nan 8.150 nan 0.000 0.444 160 R N -1.613 118.926 120.500 0.065 0.000 2.445 160 R HA 0.444 4.784 4.340 0.000 0.000 0.308 160 R C -1.359 175.030 176.300 0.147 0.000 0.961 160 R CA -0.739 55.412 56.100 0.084 0.000 0.862 160 R CB 0.483 30.812 30.300 0.050 0.000 1.144 160 R HN 0.313 nan 8.270 nan 0.000 0.447 161 Y N 5.421 125.727 120.300 0.010 0.000 2.326 161 Y HA 0.269 4.819 4.550 -0.000 0.000 0.337 161 Y C 0.095 176.007 175.900 0.019 0.000 1.023 161 Y CA -0.935 57.173 58.100 0.013 0.000 1.143 161 Y CB 0.743 39.211 38.460 0.012 0.000 1.183 161 Y HN 0.757 nan 8.280 nan 0.000 0.485 162 L N 2.800 123.853 121.223 -0.284 0.000 2.077 162 L HA 0.148 4.488 4.340 0.000 0.000 0.225 162 L C -0.381 176.055 176.870 -0.723 0.000 1.117 162 L CA 0.868 55.489 54.840 -0.364 0.000 2.064 162 L CB 0.120 42.110 42.059 -0.116 0.000 1.738 162 L HN 0.827 nan 8.230 nan 0.000 0.927 163 E N -2.541 117.364 120.200 -0.492 0.000 4.359 163 E HA 0.101 4.451 4.350 0.000 0.000 0.445 163 E C -1.892 174.717 176.600 0.016 0.000 1.246 163 E CA -0.420 55.791 56.400 -0.315 0.000 2.124 163 E CB -0.318 29.202 29.700 -0.301 0.000 0.969 163 E HN 0.238 nan 8.360 nan 0.000 0.355 164 Y N 3.061 123.321 120.300 -0.065 0.000 2.504 164 Y HA 0.603 5.153 4.550 -0.000 0.000 0.344 164 Y C -0.075 175.815 175.900 -0.017 0.000 1.023 164 Y CA -0.450 57.631 58.100 -0.031 0.000 1.020 164 Y CB 1.126 39.584 38.460 -0.003 0.000 1.282 164 Y HN 0.727 nan 8.280 nan 0.000 0.454 165 R N 4.028 124.087 120.500 -0.734 0.000 2.668 165 R HA 0.834 5.174 4.340 0.000 0.000 0.268 165 R C -1.713 174.351 176.300 -0.393 0.000 1.232 165 R CA -0.664 55.145 56.100 -0.484 0.000 1.166 165 R CB 0.943 30.979 30.300 -0.440 0.000 1.179 165 R HN 0.773 nan 8.270 nan 0.000 0.606 166 L N 0.517 121.622 121.223 -0.196 0.000 3.976 166 L HA 0.148 4.488 4.340 0.000 0.000 0.253 166 L C -1.871 174.971 176.870 -0.047 0.000 1.011 166 L CA -0.092 54.703 54.840 -0.076 0.000 1.069 166 L CB 1.651 43.719 42.059 0.015 0.000 1.791 166 L HN 1.241 nan 8.230 nan 0.000 0.481 167 D N 2.732 123.113 120.400 -0.032 0.000 5.267 167 D HA 0.093 4.733 4.640 0.000 0.000 0.372 167 D C -1.492 174.796 176.300 -0.019 0.000 1.837 167 D CA -0.540 53.446 54.000 -0.024 0.000 1.048 167 D CB 0.528 41.309 40.800 -0.032 0.000 1.500 167 D HN 0.298 nan 8.370 nan 0.000 0.683 168 K N -0.073 120.314 120.400 -0.022 0.000 7.314 168 K HA -0.128 4.192 4.320 0.000 0.000 0.694 168 K C -0.101 176.490 176.600 -0.015 0.000 2.568 168 K CA 0.934 57.209 56.287 -0.019 0.000 1.889 168 K CB -0.657 31.831 32.500 -0.020 0.000 2.060 168 K HN 0.644 nan 8.250 nan 0.000 0.284 169 E N 1.994 122.186 120.200 -0.015 0.000 2.465 169 E HA 0.117 4.467 4.350 0.000 0.000 0.209 169 E C 0.647 177.237 176.600 -0.017 0.000 0.951 169 E CA 0.490 56.881 56.400 -0.014 0.000 0.997 169 E CB 0.328 30.021 29.700 -0.011 0.000 1.025 169 E HN 0.453 nan 8.360 nan 0.000 0.500 170 K N 0.834 121.224 120.400 -0.016 0.000 2.589 170 K HA -0.065 4.255 4.320 0.000 0.000 0.195 170 K C 0.659 177.247 176.600 -0.020 0.000 1.040 170 K CA 0.977 57.255 56.287 -0.016 0.000 0.950 170 K CB -0.021 32.470 32.500 -0.015 0.000 0.781 170 K HN 0.166 nan 8.250 nan 0.000 0.486 171 N N 0.289 118.977 118.700 -0.021 0.000 2.516 171 N HA -0.036 4.704 4.740 0.000 0.000 0.197 171 N C 1.520 177.011 175.510 -0.032 0.000 1.064 171 N CA 0.184 53.219 53.050 -0.024 0.000 0.866 171 N CB -0.029 38.447 38.487 -0.018 0.000 1.255 171 N HN 0.081 nan 8.380 nan 0.000 0.447 172 L N 0.804 122.009 121.223 -0.030 0.000 2.599 172 L HA 0.099 4.439 4.340 0.000 0.000 0.230 172 L C 1.628 178.471 176.870 -0.046 0.000 1.141 172 L CA 0.560 55.379 54.840 -0.036 0.000 0.877 172 L CB 0.155 42.199 42.059 -0.025 0.000 1.009 172 L HN 0.002 nan 8.230 nan 0.000 0.447 173 Q N -0.729 119.046 119.800 -0.041 0.000 2.514 173 Q HA 0.111 4.451 4.340 0.000 0.000 0.208 173 Q C 1.953 177.919 176.000 -0.057 0.000 0.938 173 Q CA 0.597 56.374 55.803 -0.043 0.000 0.892 173 Q CB -0.142 28.582 28.738 -0.024 0.000 1.050 173 Q HN 0.423 nan 8.270 nan 0.000 0.595 174 L N 2.485 123.681 121.223 -0.044 0.000 2.642 174 L HA -0.162 4.178 4.340 0.000 0.000 0.236 174 L C 2.100 178.931 176.870 -0.065 0.000 1.169 174 L CA 0.816 55.629 54.840 -0.045 0.000 0.851 174 L CB -0.330 41.711 42.059 -0.030 0.000 0.968 174 L HN 0.385 nan 8.230 nan 0.000 0.453 175 E N 0.174 120.322 120.200 -0.086 0.000 2.057 175 E HA -0.138 4.212 4.350 0.000 0.000 0.190 175 E C 1.804 178.294 176.600 -0.183 0.000 0.969 175 E CA 0.207 56.541 56.400 -0.109 0.000 0.812 175 E CB -0.151 29.490 29.700 -0.099 0.000 0.777 175 E HN 0.298 nan 8.360 nan 0.000 0.455 176 K N 0.879 121.134 120.400 -0.242 0.000 2.283 176 K HA 0.040 4.360 4.320 0.000 0.000 0.202 176 K C 2.137 178.456 176.600 -0.468 0.000 1.048 176 K CA 0.896 56.885 56.287 -0.495 0.000 0.948 176 K CB -0.046 32.199 32.500 -0.426 0.000 0.742 176 K HN 0.228 nan 8.250 nan 0.000 0.458 177 A N 1.710 124.414 122.820 -0.194 0.000 1.841 177 A HA -0.043 4.277 4.320 0.000 0.000 0.214 177 A C 2.378 179.930 177.584 -0.053 0.000 1.195 177 A CA 1.651 53.644 52.037 -0.072 0.000 0.611 177 A CB -0.759 18.222 19.000 -0.032 0.000 0.835 177 A HN 0.288 nan 8.150 nan 0.000 0.443 178 A N -0.978 121.803 122.820 -0.064 0.000 2.172 178 A HA 0.034 4.354 4.320 0.000 0.000 0.216 178 A C 2.293 179.855 177.584 -0.036 0.000 1.154 178 A CA 1.846 53.864 52.037 -0.033 0.000 0.701 178 A CB -0.578 18.402 19.000 -0.033 0.000 0.789 178 A HN 0.552 nan 8.150 nan 0.000 0.465 179 S N -1.859 113.772 115.700 -0.115 0.000 2.425 179 S HA 0.011 4.481 4.470 0.000 0.000 0.225 179 S C 1.606 176.232 174.600 0.044 0.000 1.024 179 S CA 0.582 58.717 58.200 -0.109 0.000 0.951 179 S CB -0.392 62.645 63.200 -0.272 0.000 0.796 179 S HN 0.703 nan 8.310 nan 0.000 0.498 180 Y N 1.493 121.799 120.300 0.010 0.000 2.517 180 Y HA 0.287 4.837 4.550 -0.000 0.000 0.281 180 Y C 1.408 177.312 175.900 0.007 0.000 1.125 180 Y CA -0.160 57.944 58.100 0.007 0.000 1.283 180 Y CB 0.032 38.492 38.460 0.001 0.000 1.042 180 Y HN 0.331 nan 8.280 nan 0.000 0.547 181 I N -1.210 119.452 120.570 0.154 0.000 3.426 181 I HA 0.205 4.375 4.170 0.000 0.000 0.295 181 I C 1.165 177.332 176.117 0.084 0.000 1.215 181 I CA 0.158 61.515 61.300 0.095 0.000 1.383 181 I CB -0.365 37.673 38.000 0.063 0.000 1.110 181 I HN 0.013 nan 8.210 nan 0.000 0.540 182 A N 1.700 124.579 122.820 0.098 0.000 2.252 182 A HA 0.041 4.361 4.320 0.000 0.000 0.207 182 A C 1.558 179.180 177.584 0.065 0.000 1.194 182 A CA 0.110 52.196 52.037 0.083 0.000 0.809 182 A CB -0.628 18.428 19.000 0.093 0.000 0.814 182 A HN 0.644 nan 8.150 nan 0.000 0.482 183 N N 0.427 119.161 118.700 0.057 0.000 2.635 183 N HA -0.072 4.668 4.740 0.000 0.000 0.191 183 N C 0.573 176.138 175.510 0.091 0.000 1.155 183 N CA 0.644 53.724 53.050 0.050 0.000 0.927 183 N CB -0.172 38.337 38.487 0.037 0.000 0.976 183 N HN 0.581 nan 8.380 nan 0.000 0.448 184 L N 0.271 121.543 121.223 0.082 0.000 2.718 184 L HA 0.088 4.428 4.340 0.000 0.000 0.242 184 L C 1.876 178.801 176.870 0.092 0.000 1.203 184 L CA 0.350 55.239 54.840 0.083 0.000 1.011 184 L CB -0.242 41.855 42.059 0.063 0.000 1.250 184 L HN 0.010 nan 8.230 nan 0.000 0.437 185 K N -0.063 120.406 120.400 0.115 0.000 2.425 185 K HA 0.122 4.442 4.320 0.000 0.000 0.201 185 K C 0.905 177.631 176.600 0.210 0.000 1.128 185 K CA -0.378 55.984 56.287 0.124 0.000 1.000 185 K CB 0.508 33.061 32.500 0.088 0.000 0.961 185 K HN 0.109 nan 8.250 nan 0.000 0.555 186 F N 2.024 121.992 119.950 0.031 0.000 2.640 186 F HA -0.087 4.440 4.527 0.000 0.000 0.329 186 F C 0.657 176.485 175.800 0.048 0.000 1.224 186 F CA 0.835 58.856 58.000 0.034 0.000 1.373 186 F CB 0.534 39.548 39.000 0.023 0.000 1.129 186 F HN 0.244 nan 8.300 nan 0.000 0.610 187 E N 0.908 121.130 120.200 0.038 0.000 1.543 187 E HA 0.291 4.641 4.350 0.000 0.000 0.201 187 E C -1.876 174.617 176.600 -0.178 0.000 2.003 187 E CA -0.915 55.426 56.400 -0.099 0.000 1.176 187 E CB 1.203 30.963 29.700 0.099 0.000 1.324 187 E HN 0.465 nan 8.360 nan 0.000 0.685 188 R N -0.051 120.448 120.500 -0.003 0.000 2.548 188 R HA 0.430 4.770 4.340 0.000 0.000 0.280 188 R C -0.951 175.468 176.300 0.199 0.000 1.061 188 R CA -0.274 55.859 56.100 0.055 0.000 0.915 188 R CB 0.742 31.011 30.300 -0.053 0.000 1.210 188 R HN 0.444 nan 8.270 nan 0.000 0.442 189 F N 1.512 121.453 119.950 -0.015 0.000 2.746 189 F HA 0.123 4.650 4.527 0.000 0.000 0.297 189 F C 1.644 177.440 175.800 -0.007 0.000 1.113 189 F CA 0.494 58.493 58.000 -0.002 0.000 1.367 189 F CB 0.486 39.494 39.000 0.014 0.000 1.111 189 F HN 0.679 nan 8.300 nan 0.000 0.590 190 E N 0.581 120.867 120.200 0.144 0.000 2.208 190 E HA -0.219 4.131 4.350 0.000 0.000 0.193 190 E C 1.618 178.231 176.600 0.022 0.000 0.988 190 E CA 1.234 57.677 56.400 0.072 0.000 0.828 190 E CB -0.769 28.962 29.700 0.051 0.000 0.763 190 E HN 0.602 nan 8.360 nan 0.000 0.478 191 E N 1.831 122.032 120.200 0.000 0.000 2.136 191 E HA -0.189 4.161 4.350 0.000 0.000 0.202 191 E C 0.715 177.295 176.600 -0.034 0.000 1.019 191 E CA 1.313 57.698 56.400 -0.026 0.000 0.819 191 E CB -0.667 29.006 29.700 -0.046 0.000 0.739 191 E HN 0.058 nan 8.360 nan 0.000 0.458 192 V N 2.827 122.710 119.914 -0.052 0.000 2.694 192 V HA -0.070 4.050 4.120 0.000 0.000 0.306 192 V C 1.003 177.081 176.094 -0.026 0.000 1.054 192 V CA -0.133 62.134 62.300 -0.055 0.000 1.161 192 V CB 0.959 32.732 31.823 -0.083 0.000 0.916 192 V HN 0.135 nan 8.190 nan 0.000 0.490 193 V N 0.000 119.899 119.914 -0.025 0.000 2.409 193 V HA 0.000 4.120 4.120 0.000 0.000 0.244 193 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 193 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 193 V HN 0.000 nan 8.190 nan 0.000 0.556