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 2cg5_1_B DATA FIRST_RESID 2124 DATA SEQUENCE QRDLVEAVAH ILGIRDLAAV NLDSSLADLG LDALMSVEVR QTLERELNLV DATA SEQUENCE LSVREVRQLT LRKLQELSSK A 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 2124 Q HA 0.000 nan 4.340 nan 0.000 0.000 2124 Q C 0.000 175.989 176.000 -0.018 0.000 0.000 2124 Q CA 0.000 55.793 55.803 -0.017 0.000 0.000 2124 Q CB 0.000 28.731 28.738 -0.012 0.000 0.000 2125 R N 1.353 121.842 120.500 -0.018 0.000 2.127 2125 R HA 0.143 4.483 4.340 0.000 0.000 0.217 2125 R C -0.135 176.149 176.300 -0.026 0.000 1.074 2125 R CA 1.496 57.586 56.100 -0.018 0.000 0.991 2125 R CB -0.216 30.075 30.300 -0.014 0.000 0.895 2125 R HN 0.565 nan 8.270 nan 0.000 0.450 2126 D N 0.993 121.373 120.400 -0.032 0.000 2.631 2126 D HA 0.110 4.750 4.640 0.000 0.000 0.227 2126 D C 0.556 176.817 176.300 -0.065 0.000 1.146 2126 D CA -0.356 53.614 54.000 -0.050 0.000 1.009 2126 D CB 1.261 42.030 40.800 -0.051 0.000 1.057 2126 D HN 0.180 nan 8.370 nan 0.000 0.509 2127 L N 1.153 122.343 121.223 -0.056 0.000 2.467 2127 L HA 0.161 4.501 4.340 0.000 0.000 0.213 2127 L C 1.752 178.585 176.870 -0.063 0.000 1.053 2127 L CA 0.573 55.381 54.840 -0.053 0.000 0.847 2127 L CB 0.079 42.117 42.059 -0.034 0.000 1.075 2127 L HN 0.215 nan 8.230 nan 0.000 0.479 2128 V N 0.597 120.478 119.914 -0.056 0.000 2.317 2128 V HA -0.370 3.751 4.120 0.000 0.000 0.251 2128 V C 2.586 178.628 176.094 -0.087 0.000 1.065 2128 V CA 2.397 64.664 62.300 -0.054 0.000 1.049 2128 V CB -0.506 31.293 31.823 -0.041 0.000 0.651 2128 V HN 0.647 nan 8.190 nan 0.000 0.450 2129 E N -0.132 119.984 120.200 -0.140 0.000 2.072 2129 E HA -0.208 4.142 4.350 0.000 0.000 0.191 2129 E C 2.242 178.610 176.600 -0.387 0.000 0.985 2129 E CA 1.293 57.524 56.400 -0.282 0.000 0.801 2129 E CB -0.260 29.243 29.700 -0.328 0.000 0.750 2129 E HN 0.567 nan 8.360 nan 0.000 0.452 2130 A N 1.120 123.791 122.820 -0.248 0.000 1.908 2130 A HA -0.185 4.135 4.320 0.000 0.000 0.218 2130 A C 2.462 180.007 177.584 -0.065 0.000 1.181 2130 A CA 2.063 54.006 52.037 -0.156 0.000 0.627 2130 A CB -1.043 17.910 19.000 -0.078 0.000 0.818 2130 A HN 0.382 nan 8.150 nan 0.000 0.445 2131 V N -2.815 117.068 119.914 -0.052 0.000 2.719 2131 V HA 0.125 4.245 4.120 0.000 0.000 0.252 2131 V C 2.406 178.506 176.094 0.009 0.000 1.065 2131 V CA 1.524 63.817 62.300 -0.011 0.000 1.086 2131 V CB -1.166 30.651 31.823 -0.011 0.000 0.700 2131 V HN 0.533 nan 8.190 nan 0.000 0.467 2132 A N 0.422 123.237 122.820 -0.008 0.000 1.851 2132 A HA -0.239 4.081 4.320 0.000 0.000 0.216 2132 A C 2.086 179.758 177.584 0.145 0.000 1.195 2132 A CA 2.205 54.271 52.037 0.048 0.000 0.622 2132 A CB -1.386 17.637 19.000 0.038 0.000 0.831 2132 A HN 0.776 nan 8.150 nan 0.000 0.444 2133 H N -0.919 118.151 119.070 -0.000 0.000 2.387 2133 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 2133 H C 2.040 177.368 175.328 -0.000 0.000 1.099 2133 H CA 1.132 57.180 56.048 -0.000 0.000 1.315 2133 H CB -0.162 29.600 29.762 -0.000 0.000 1.380 2133 H HN 0.448 nan 8.280 nan 0.000 0.513 2134 I N 0.912 121.558 120.570 0.126 0.000 2.179 2134 I HA -0.267 3.903 4.170 0.000 0.000 0.242 2134 I C 1.916 178.062 176.117 0.049 0.000 1.088 2134 I CA 0.997 62.337 61.300 0.067 0.000 1.357 2134 I CB -0.094 37.931 38.000 0.040 0.000 1.051 2134 I HN 0.261 nan 8.210 nan 0.000 0.409 2135 L N 0.825 122.077 121.223 0.048 0.000 2.633 2135 L HA -0.040 4.300 4.340 0.000 0.000 0.235 2135 L C 1.511 178.400 176.870 0.032 0.000 1.163 2135 L CA 0.740 55.600 54.840 0.034 0.000 0.859 2135 L CB -1.233 40.844 42.059 0.030 0.000 0.973 2135 L HN 0.591 nan 8.230 nan 0.000 0.451 2136 G N 1.166 109.990 108.800 0.040 0.000 2.179 2136 G HA2 -0.306 3.654 3.960 0.000 0.000 0.257 2136 G HA3 -0.306 3.654 3.960 0.000 0.000 0.257 2136 G C 0.138 175.052 174.900 0.023 0.000 1.010 2136 G CA 0.084 45.196 45.100 0.020 0.000 0.736 2136 G HN 0.388 nan 8.290 nan 0.000 0.513 2137 I N 0.421 121.023 120.570 0.055 0.000 2.365 2137 I HA 0.538 4.708 4.170 0.000 0.000 0.291 2137 I C 0.823 176.996 176.117 0.093 0.000 1.004 2137 I CA -0.573 60.761 61.300 0.057 0.000 1.311 2137 I CB 1.016 39.051 38.000 0.058 0.000 1.401 2137 I HN 0.028 nan 8.210 nan 0.000 0.491 2138 R N 3.341 123.870 120.500 0.049 0.000 2.807 2138 R HA 0.616 4.956 4.340 0.000 0.000 0.276 2138 R C 0.403 176.735 176.300 0.053 0.000 0.979 2138 R CA 0.255 56.386 56.100 0.051 0.000 0.928 2138 R CB 1.440 31.709 30.300 -0.051 0.000 1.191 2138 R HN 0.867 nan 8.270 nan 0.000 0.471 2139 D N -0.393 120.052 120.400 0.074 0.000 4.428 2139 D HA -0.356 4.284 4.640 0.000 0.000 0.207 2139 D C 1.304 177.637 176.300 0.054 0.000 0.964 2139 D CA 3.234 57.267 54.000 0.055 0.000 2.109 2139 D CB -1.491 39.327 40.800 0.030 0.000 1.140 2139 D HN 1.554 nan 8.370 nan 0.000 0.408 2140 L N -3.126 118.123 121.223 0.043 0.000 5.044 2140 L HA 0.205 4.545 4.340 0.000 0.000 0.412 2140 L C 2.812 179.694 176.870 0.020 0.000 0.971 2140 L CA 2.754 57.613 54.840 0.032 0.000 1.411 2140 L CB -2.694 39.385 42.059 0.034 0.000 1.884 2140 L HN 2.784 nan 8.230 nan 0.000 0.631 2141 A N -0.867 121.965 122.820 0.019 0.000 2.019 2141 A HA 0.490 4.810 4.320 0.000 0.000 0.219 2141 A C 2.001 179.592 177.584 0.011 0.000 1.164 2141 A CA 1.946 53.991 52.037 0.013 0.000 0.644 2141 A CB -0.400 18.607 19.000 0.012 0.000 0.805 2141 A HN 2.601 nan 8.150 nan 0.000 0.449 2142 A N -0.125 122.703 122.820 0.012 0.000 3.258 2142 A HA 0.551 4.872 4.320 0.000 0.000 0.275 2142 A C -0.373 177.217 177.584 0.010 0.000 1.452 2142 A CA -0.149 51.894 52.037 0.010 0.000 1.120 2142 A CB -0.368 18.637 19.000 0.009 0.000 1.107 2142 A HN 0.338 nan 8.150 nan 0.000 0.651 2143 V N 0.785 120.705 119.914 0.010 0.000 2.655 2143 V HA 0.157 4.277 4.120 0.000 0.000 0.301 2143 V C -0.603 175.495 176.094 0.007 0.000 1.082 2143 V CA -1.062 61.244 62.300 0.009 0.000 0.899 2143 V CB 1.980 33.811 31.823 0.013 0.000 1.014 2143 V HN 0.643 nan 8.190 nan 0.000 0.429 2144 N N 3.673 122.376 118.700 0.005 0.000 2.434 2144 N HA 0.103 4.844 4.740 0.000 0.000 0.268 2144 N C 0.740 176.252 175.510 0.003 0.000 1.256 2144 N CA 0.011 53.063 53.050 0.004 0.000 0.914 2144 N CB 0.985 39.474 38.487 0.003 0.000 1.088 2144 N HN 0.532 nan 8.380 nan 0.000 0.478 2145 L N 2.394 123.618 121.223 0.002 0.000 2.275 2145 L HA -0.053 4.287 4.340 0.000 0.000 0.215 2145 L C 1.438 178.309 176.870 0.000 0.000 1.119 2145 L CA 1.106 55.947 54.840 0.001 0.000 0.790 2145 L CB -0.290 41.768 42.059 -0.001 0.000 0.919 2145 L HN 0.555 nan 8.230 nan 0.000 0.443 2146 D N -0.604 119.796 120.400 0.001 0.000 2.363 2146 D HA 0.004 4.645 4.640 0.000 0.000 0.226 2146 D C 0.540 176.841 176.300 0.001 0.000 1.020 2146 D CA 0.301 54.302 54.000 0.001 0.000 0.892 2146 D CB 0.091 40.891 40.800 0.001 0.000 0.900 2146 D HN 0.281 nan 8.370 nan 0.000 0.531 2147 S N 0.258 115.959 115.700 0.002 0.000 2.564 2147 S HA 0.132 4.602 4.470 0.000 0.000 0.278 2147 S C 0.421 175.022 174.600 0.002 0.000 1.333 2147 S CA -0.510 57.691 58.200 0.003 0.000 1.048 2147 S CB 1.920 65.122 63.200 0.004 0.000 0.900 2147 S HN 0.060 nan 8.310 nan 0.000 0.505 2148 S N 1.062 116.763 115.700 0.002 0.000 2.593 2148 S HA 0.186 4.657 4.470 0.000 0.000 0.269 2148 S C 1.167 175.769 174.600 0.003 0.000 1.334 2148 S CA -0.677 57.525 58.200 0.002 0.000 1.015 2148 S CB 0.158 63.359 63.200 0.002 0.000 0.912 2148 S HN 0.518 nan 8.310 nan 0.000 0.541 2149 L N 3.626 124.850 121.223 0.003 0.000 2.141 2149 L HA 0.085 4.426 4.340 0.000 0.000 0.209 2149 L C 2.693 179.566 176.870 0.005 0.000 1.094 2149 L CA 2.124 56.967 54.840 0.004 0.000 0.763 2149 L CB -1.743 40.318 42.059 0.004 0.000 0.908 2149 L HN 0.890 nan 8.230 nan 0.000 0.437 2150 A N -0.403 122.419 122.820 0.004 0.000 1.851 2150 A HA -0.253 4.068 4.320 0.000 0.000 0.216 2150 A C 2.030 179.616 177.584 0.004 0.000 1.195 2150 A CA 2.097 54.136 52.037 0.004 0.000 0.622 2150 A CB -0.776 18.226 19.000 0.003 0.000 0.831 2150 A HN 0.434 nan 8.150 nan 0.000 0.444 2151 D N 0.020 120.422 120.400 0.004 0.000 2.182 2151 D HA -0.106 4.534 4.640 0.000 0.000 0.201 2151 D C 1.587 177.890 176.300 0.005 0.000 0.986 2151 D CA 0.992 54.995 54.000 0.004 0.000 0.847 2151 D CB -0.334 40.468 40.800 0.003 0.000 0.942 2151 D HN 0.479 nan 8.370 nan 0.000 0.467 2152 L N -0.318 120.909 121.223 0.006 0.000 2.650 2152 L HA 0.156 4.496 4.340 0.000 0.000 0.235 2152 L C 1.268 178.143 176.870 0.009 0.000 1.149 2152 L CA 0.294 55.139 54.840 0.008 0.000 0.887 2152 L CB -0.206 41.859 42.059 0.010 0.000 1.021 2152 L HN 0.083 nan 8.230 nan 0.000 0.441 2153 G N 0.626 109.431 108.800 0.007 0.000 2.140 2153 G HA2 -0.264 3.697 3.960 0.000 0.000 0.211 2153 G HA3 -0.264 3.697 3.960 0.000 0.000 0.211 2153 G C -0.055 174.850 174.900 0.007 0.000 1.013 2153 G CA -0.396 44.708 45.100 0.007 0.000 0.705 2153 G HN 0.179 nan 8.290 nan 0.000 0.508 2154 L N 2.009 123.236 121.223 0.007 0.000 2.742 2154 L HA 0.257 4.597 4.340 0.000 0.000 0.275 2154 L C 0.942 177.815 176.870 0.006 0.000 1.141 2154 L CA -0.043 54.801 54.840 0.007 0.000 0.987 2154 L CB 0.095 42.158 42.059 0.006 0.000 1.319 2154 L HN 0.326 nan 8.230 nan 0.000 0.478 2155 D N 3.194 123.598 120.400 0.006 0.000 2.319 2155 D HA -0.075 4.565 4.640 0.000 0.000 0.235 2155 D C 0.973 177.275 176.300 0.005 0.000 1.304 2155 D CA 0.727 54.730 54.000 0.005 0.000 0.894 2155 D CB 1.244 42.047 40.800 0.006 0.000 1.183 2155 D HN 0.706 nan 8.370 nan 0.000 0.472 2156 A N 1.677 124.500 122.820 0.004 0.000 1.898 2156 A HA -0.179 4.141 4.320 0.000 0.000 0.216 2156 A C 2.077 179.664 177.584 0.004 0.000 1.181 2156 A CA 1.063 53.102 52.037 0.004 0.000 0.620 2156 A CB -0.527 18.475 19.000 0.003 0.000 0.819 2156 A HN 0.528 nan 8.150 nan 0.000 0.442 2157 L N -0.493 120.733 121.223 0.005 0.000 1.994 2157 L HA -0.112 4.228 4.340 0.000 0.000 0.208 2157 L C 2.577 179.452 176.870 0.007 0.000 1.071 2157 L CA 2.135 56.978 54.840 0.006 0.000 0.745 2157 L CB -0.612 41.451 42.059 0.006 0.000 0.892 2157 L HN 0.442 nan 8.230 nan 0.000 0.431 2158 M N -1.450 118.155 119.600 0.008 0.000 2.108 2158 M HA -0.283 4.197 4.480 0.000 0.000 0.257 2158 M C 2.497 178.802 176.300 0.008 0.000 1.071 2158 M CA 2.136 57.443 55.300 0.010 0.000 1.093 2158 M CB -0.580 32.027 32.600 0.011 0.000 1.345 2158 M HN 0.453 nan 8.290 nan 0.000 0.403 2159 S N -0.021 115.683 115.700 0.006 0.000 2.368 2159 S HA -0.120 4.351 4.470 0.000 0.000 0.225 2159 S C 1.774 176.377 174.600 0.004 0.000 1.030 2159 S CA 1.437 59.640 58.200 0.005 0.000 0.999 2159 S CB -0.233 62.970 63.200 0.004 0.000 0.844 2159 S HN 0.305 nan 8.310 nan 0.000 0.459 2160 V N 1.635 121.551 119.914 0.005 0.000 2.427 2160 V HA -0.109 4.011 4.120 0.000 0.000 0.248 2160 V C 2.492 178.589 176.094 0.005 0.000 1.051 2160 V CA 2.053 64.355 62.300 0.004 0.000 1.048 2160 V CB -0.717 31.109 31.823 0.004 0.000 0.666 2160 V HN 0.539 nan 8.190 nan 0.000 0.456 2161 E N -0.174 120.030 120.200 0.007 0.000 2.028 2161 E HA -0.161 4.189 4.350 0.000 0.000 0.191 2161 E C 2.296 178.900 176.600 0.006 0.000 0.988 2161 E CA 1.434 57.839 56.400 0.008 0.000 0.799 2161 E CB -0.255 29.452 29.700 0.012 0.000 0.755 2161 E HN 0.402 nan 8.360 nan 0.000 0.447 2162 V N 1.210 121.128 119.914 0.006 0.000 2.287 2162 V HA -0.297 3.823 4.120 0.000 0.000 0.248 2162 V C 2.312 178.407 176.094 0.001 0.000 1.053 2162 V CA 1.945 64.247 62.300 0.004 0.000 1.027 2162 V CB -0.447 31.379 31.823 0.004 0.000 0.646 2162 V HN 0.169 nan 8.190 nan 0.000 0.447 2163 R N -0.562 119.939 120.500 0.002 0.000 2.096 2163 R HA -0.162 4.178 4.340 0.000 0.000 0.235 2163 R C 2.553 178.853 176.300 0.001 0.000 1.127 2163 R CA 1.539 57.639 56.100 0.001 0.000 0.968 2163 R CB -0.378 29.922 30.300 0.001 0.000 0.861 2163 R HN 0.503 nan 8.270 nan 0.000 0.440 2164 Q N -0.475 119.326 119.800 0.002 0.000 2.230 2164 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 2164 Q C 1.779 177.780 176.000 0.000 0.000 0.963 2164 Q CA 1.866 57.670 55.803 0.001 0.000 0.866 2164 Q CB -0.137 28.603 28.738 0.003 0.000 0.931 2164 Q HN 0.557 nan 8.270 nan 0.000 0.452 2165 T N 1.397 115.951 114.554 0.000 0.000 2.770 2165 T HA 0.054 4.404 4.350 0.000 0.000 0.263 2165 T C 1.789 176.487 174.700 -0.004 0.000 1.039 2165 T CA 1.398 63.497 62.100 -0.002 0.000 1.142 2165 T CB -0.252 68.615 68.868 -0.003 0.000 0.868 2165 T HN 0.410 nan 8.240 nan 0.000 0.435 2166 L N 0.689 121.910 121.223 -0.004 0.000 2.201 2166 L HA -0.010 4.330 4.340 0.000 0.000 0.212 2166 L C 2.721 179.589 176.870 -0.004 0.000 1.105 2166 L CA 1.099 55.936 54.840 -0.005 0.000 0.775 2166 L CB -0.625 41.432 42.059 -0.004 0.000 0.913 2166 L HN 0.325 nan 8.230 nan 0.000 0.440 2167 E N 0.721 120.920 120.200 -0.002 0.000 2.001 2167 E HA -0.266 4.084 4.350 0.000 0.000 0.195 2167 E C 2.247 178.845 176.600 -0.002 0.000 1.002 2167 E CA 1.481 57.880 56.400 -0.002 0.000 0.819 2167 E CB -0.007 29.693 29.700 -0.001 0.000 0.769 2167 E HN 0.209 nan 8.360 nan 0.000 0.454 2168 R N 1.136 121.635 120.500 -0.002 0.000 2.148 2168 R HA -0.132 4.208 4.340 0.000 0.000 0.227 2168 R C 1.664 177.962 176.300 -0.003 0.000 1.103 2168 R CA 1.580 57.678 56.100 -0.002 0.000 0.983 2168 R CB -0.042 30.257 30.300 -0.001 0.000 0.874 2168 R HN 0.021 nan 8.270 nan 0.000 0.451 2169 E N -1.452 118.745 120.200 -0.005 0.000 2.307 2169 E HA 0.150 4.500 4.350 0.000 0.000 0.195 2169 E C 0.372 176.968 176.600 -0.007 0.000 0.975 2169 E CA 0.463 56.859 56.400 -0.007 0.000 0.878 2169 E CB 0.410 30.105 29.700 -0.009 0.000 0.845 2169 E HN 0.207 nan 8.360 nan 0.000 0.488 2170 L N 0.254 121.473 121.223 -0.006 0.000 3.217 2170 L HA 0.265 4.605 4.340 0.000 0.000 0.288 2170 L C -0.752 176.115 176.870 -0.004 0.000 1.202 2170 L CA 0.161 54.998 54.840 -0.006 0.000 1.027 2170 L CB 0.279 42.334 42.059 -0.006 0.000 1.427 2170 L HN -0.019 nan 8.230 nan 0.000 0.600 2171 N N 0.519 119.217 118.700 -0.003 0.000 2.714 2171 N HA -0.235 4.506 4.740 0.000 0.000 0.252 2171 N C -0.429 175.079 175.510 -0.003 0.000 1.014 2171 N CA 0.667 53.715 53.050 -0.003 0.000 0.735 2171 N CB -1.249 37.237 38.487 -0.002 0.000 0.924 2171 N HN 0.138 nan 8.380 nan 0.000 0.540 2172 L N 0.483 121.704 121.223 -0.003 0.000 2.377 2172 L HA 0.382 4.722 4.340 0.000 0.000 0.270 2172 L C -0.497 176.371 176.870 -0.002 0.000 0.991 2172 L CA -0.661 54.177 54.840 -0.002 0.000 0.851 2172 L CB 2.012 44.069 42.059 -0.003 0.000 1.218 2172 L HN -0.059 nan 8.230 nan 0.000 0.420 2173 V N 5.762 125.675 119.914 -0.001 0.000 2.406 2173 V HA 0.379 4.499 4.120 0.000 0.000 0.272 2173 V C 0.167 176.261 176.094 -0.001 0.000 1.043 2173 V CA -0.384 61.916 62.300 -0.001 0.000 0.915 2173 V CB 1.221 33.044 31.823 -0.001 0.000 0.988 2173 V HN 0.488 nan 8.190 nan 0.000 0.466 2174 L N 3.577 124.799 121.223 -0.001 0.000 2.334 2174 L HA 0.479 4.820 4.340 0.000 0.000 0.276 2174 L C 0.647 177.517 176.870 -0.000 0.000 1.014 2174 L CA -0.327 54.513 54.840 -0.001 0.000 0.815 2174 L CB 2.190 44.249 42.059 -0.001 0.000 1.268 2174 L HN 0.588 nan 8.230 nan 0.000 0.428 2175 S N 0.746 116.446 115.700 -0.000 0.000 2.569 2175 S HA 0.003 4.473 4.470 0.000 0.000 0.274 2175 S C 1.379 175.979 174.600 0.000 0.000 1.353 2175 S CA -0.613 57.588 58.200 0.000 0.000 1.023 2175 S CB 1.360 64.560 63.200 0.000 0.000 0.876 2175 S HN 0.413 nan 8.310 nan 0.000 0.540 2176 V N 2.876 122.791 119.914 0.001 0.000 2.332 2176 V HA -0.160 3.960 4.120 0.000 0.000 0.248 2176 V C 2.738 178.832 176.094 0.001 0.000 1.055 2176 V CA 1.740 64.040 62.300 0.001 0.000 1.038 2176 V CB -0.688 31.135 31.823 0.001 0.000 0.651 2176 V HN 0.717 nan 8.190 nan 0.000 0.450 2177 R N 0.271 120.771 120.500 0.001 0.000 2.091 2177 R HA -0.212 4.128 4.340 0.000 0.000 0.238 2177 R C 2.242 178.542 176.300 0.001 0.000 1.136 2177 R CA 2.142 58.242 56.100 0.001 0.000 0.959 2177 R CB -0.380 29.920 30.300 0.001 0.000 0.856 2177 R HN 0.634 nan 8.270 nan 0.000 0.437 2178 E N -0.521 119.679 120.200 0.000 0.000 2.038 2178 E HA -0.160 4.190 4.350 0.000 0.000 0.195 2178 E C 2.001 178.601 176.600 -0.000 0.000 1.000 2178 E CA 1.947 58.347 56.400 -0.000 0.000 0.803 2178 E CB 0.005 29.705 29.700 -0.000 0.000 0.750 2178 E HN 0.110 nan 8.360 nan 0.000 0.448 2179 V N 0.762 120.676 119.914 0.000 0.000 2.343 2179 V HA -0.261 3.859 4.120 0.000 0.000 0.247 2179 V C 2.245 178.340 176.094 0.001 0.000 1.051 2179 V CA 1.835 64.136 62.300 0.000 0.000 1.036 2179 V CB -0.471 31.353 31.823 0.001 0.000 0.654 2179 V HN 0.235 nan 8.190 nan 0.000 0.451 2180 R N -0.145 120.356 120.500 0.001 0.000 2.091 2180 R HA -0.171 4.170 4.340 0.000 0.000 0.238 2180 R C 2.225 178.526 176.300 0.002 0.000 1.136 2180 R CA 1.705 57.806 56.100 0.002 0.000 0.959 2180 R CB -0.411 29.890 30.300 0.002 0.000 0.856 2180 R HN 0.485 nan 8.270 nan 0.000 0.437 2181 Q N 0.284 120.085 119.800 0.001 0.000 2.403 2181 Q HA 0.182 4.522 4.340 0.000 0.000 0.203 2181 Q C 0.595 176.595 176.000 0.000 0.000 0.932 2181 Q CA 0.032 55.836 55.803 0.001 0.000 0.945 2181 Q CB 0.005 28.743 28.738 0.000 0.000 1.045 2181 Q HN 0.339 nan 8.270 nan 0.000 0.511 2182 L N 1.847 123.070 121.223 0.000 0.000 2.500 2182 L HA 0.104 4.444 4.340 0.000 0.000 0.272 2182 L C 0.517 177.387 176.870 -0.001 0.000 1.149 2182 L CA 0.232 55.072 54.840 -0.001 0.000 0.897 2182 L CB 0.820 42.878 42.059 -0.001 0.000 1.178 2182 L HN 0.156 nan 8.230 nan 0.000 0.473 2183 T N 4.143 118.697 114.554 -0.001 0.000 2.882 2183 T HA 0.189 4.539 4.350 0.000 0.000 0.287 2183 T C 1.433 176.132 174.700 -0.003 0.000 1.014 2183 T CA -0.474 61.626 62.100 -0.001 0.000 1.049 2183 T CB 1.082 69.949 68.868 -0.001 0.000 1.001 2183 T HN 0.472 nan 8.240 nan 0.000 0.525 2184 L N 1.460 122.681 121.223 -0.003 0.000 2.109 2184 L HA 0.011 4.351 4.340 0.000 0.000 0.207 2184 L C 2.860 179.726 176.870 -0.007 0.000 1.086 2184 L CA 1.101 55.938 54.840 -0.005 0.000 0.760 2184 L CB -0.369 41.687 42.059 -0.005 0.000 0.910 2184 L HN 0.620 nan 8.230 nan 0.000 0.437 2185 R N 1.154 121.651 120.500 -0.005 0.000 2.073 2185 R HA -0.216 4.124 4.340 0.000 0.000 0.234 2185 R C 2.594 178.891 176.300 -0.005 0.000 1.134 2185 R CA 2.085 58.182 56.100 -0.005 0.000 0.952 2185 R CB -0.191 30.107 30.300 -0.003 0.000 0.850 2185 R HN 0.227 nan 8.270 nan 0.000 0.433 2186 K N 0.455 120.852 120.400 -0.004 0.000 2.211 2186 K HA -0.124 4.196 4.320 0.000 0.000 0.204 2186 K C 1.942 178.538 176.600 -0.006 0.000 1.047 2186 K CA 1.525 57.809 56.287 -0.004 0.000 0.935 2186 K CB -0.625 31.873 32.500 -0.003 0.000 0.728 2186 K HN 0.094 nan 8.250 nan 0.000 0.452 2187 L N 0.795 122.014 121.223 -0.007 0.000 2.023 2187 L HA -0.136 4.204 4.340 0.000 0.000 0.205 2187 L C 2.953 179.816 176.870 -0.011 0.000 1.073 2187 L CA 1.713 56.547 54.840 -0.010 0.000 0.745 2187 L CB -0.835 41.216 42.059 -0.013 0.000 0.900 2187 L HN 0.444 nan 8.230 nan 0.000 0.435 2188 Q N -1.007 118.787 119.800 -0.011 0.000 2.173 2188 Q HA -0.289 4.052 4.340 0.000 0.000 0.208 2188 Q C 2.436 178.431 176.000 -0.009 0.000 0.989 2188 Q CA 1.554 57.350 55.803 -0.011 0.000 0.872 2188 Q CB -0.717 28.015 28.738 -0.010 0.000 0.909 2188 Q HN 0.676 nan 8.270 nan 0.000 0.420 2189 E N -0.054 120.141 120.200 -0.007 0.000 2.031 2189 E HA -0.083 4.267 4.350 0.000 0.000 0.193 2189 E C 1.985 178.582 176.600 -0.006 0.000 0.994 2189 E CA 1.346 57.743 56.400 -0.006 0.000 0.800 2189 E CB -0.436 29.261 29.700 -0.005 0.000 0.752 2189 E HN 0.714 nan 8.360 nan 0.000 0.447 2190 L N 0.828 122.047 121.223 -0.007 0.000 2.465 2190 L HA -0.035 4.305 4.340 0.000 0.000 0.224 2190 L C 2.470 179.335 176.870 -0.008 0.000 1.145 2190 L CA 1.268 56.104 54.840 -0.007 0.000 0.834 2190 L CB -0.155 41.900 42.059 -0.007 0.000 0.944 2190 L HN 0.329 nan 8.230 nan 0.000 0.451 2191 S N -2.685 113.009 115.700 -0.010 0.000 2.468 2191 S HA 0.001 4.471 4.470 0.000 0.000 0.226 2191 S C 2.038 176.632 174.600 -0.009 0.000 1.051 2191 S CA 0.339 58.532 58.200 -0.010 0.000 0.943 2191 S CB 0.081 63.273 63.200 -0.014 0.000 0.810 2191 S HN 0.213 nan 8.310 nan 0.000 0.509 2192 S N 2.438 118.133 115.700 -0.008 0.000 2.369 2192 S HA -0.009 4.461 4.470 0.000 0.000 0.225 2192 S C 1.490 176.086 174.600 -0.006 0.000 1.043 2192 S CA 1.768 59.964 58.200 -0.007 0.000 1.074 2192 S CB -1.003 62.193 63.200 -0.006 0.000 0.962 2192 S HN 0.905 nan 8.310 nan 0.000 0.433 2193 K N 1.538 121.935 120.400 -0.005 0.000 2.366 2193 K HA 0.581 4.902 4.320 0.000 0.000 0.279 2193 K C -0.138 176.459 176.600 -0.005 0.000 1.098 2193 K CA 0.586 56.871 56.287 -0.005 0.000 1.087 2193 K CB -1.275 31.223 32.500 -0.004 0.000 0.901 2193 K HN 0.702 nan 8.250 nan 0.000 0.463 2194 A N 0.000 122.817 122.820 -0.004 0.000 0.000 2194 A HA 0.000 4.320 4.320 0.000 0.000 0.000 2194 A CA 0.000 52.035 52.037 -0.004 0.000 0.000 2194 A CB 0.000 18.997 19.000 -0.005 0.000 0.000 2194 A HN 0.000 nan 8.150 nan 0.000 0.000