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 1hy5_1_B DATA FIRST_RESID 2100 DATA SEQUENCE TSFSDSIKQL AAETLPKYXQ QLNSLDAEXL QKNHDQFATG SGPLRGSITQ DATA SEQUENCE CQGLXQFCGG ELQAEASAIL NTPVCGIPFS QWGTIGGAAS AYVASGVDLT DATA SEQUENCE QAANEIKGLA QQXQKLLSLX H 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 2100 T HA 0.000 nan 4.350 nan 0.000 0.228 2100 T C 0.000 174.717 174.700 0.029 0.000 1.109 2100 T CA 0.000 62.110 62.100 0.017 0.000 1.349 2100 T CB 0.000 68.874 68.868 0.010 0.000 0.612 2101 S N 3.740 119.460 115.700 0.034 0.000 2.631 2101 S HA 0.025 4.486 4.470 -0.015 0.000 0.311 2101 S C 1.046 175.692 174.600 0.075 0.000 1.254 2101 S CA 0.014 58.249 58.200 0.058 0.000 1.039 2101 S CB -0.034 63.190 63.200 0.040 0.000 0.753 2101 S HN 0.709 nan 8.310 nan 0.000 0.494 2102 F N 3.238 123.158 119.950 -0.049 0.000 2.075 2102 F HA -0.165 4.353 4.527 -0.014 0.000 0.297 2102 F C 2.610 178.362 175.800 -0.080 0.000 1.113 2102 F CA 2.038 59.985 58.000 -0.088 0.000 1.218 2102 F CB -1.090 37.830 39.000 -0.133 0.000 0.984 2102 F HN 0.674 nan 8.300 nan 0.000 0.472 2103 S N -0.003 115.589 115.700 -0.180 0.000 2.380 2103 S HA -0.281 4.181 4.470 -0.015 0.000 0.229 2103 S C 1.812 176.295 174.600 -0.195 0.000 1.043 2103 S CA 2.160 60.221 58.200 -0.231 0.000 1.038 2103 S CB -0.849 62.346 63.200 -0.007 0.000 0.872 2103 S HN 0.555 nan 8.310 nan 0.000 0.456 2104 D N 0.301 120.638 120.400 -0.106 0.000 2.269 2104 D HA 0.121 4.752 4.640 -0.015 0.000 0.208 2104 D C 2.111 178.344 176.300 -0.111 0.000 0.963 2104 D CA 0.760 54.710 54.000 -0.083 0.000 0.864 2104 D CB -0.356 40.422 40.800 -0.035 0.000 0.936 2104 D HN 0.404 nan 8.370 nan 0.000 0.505 2105 S N -0.118 115.493 115.700 -0.149 0.000 2.406 2105 S HA -0.033 4.428 4.470 -0.015 0.000 0.228 2105 S C 1.891 176.375 174.600 -0.192 0.000 1.020 2105 S CA 0.124 58.243 58.200 -0.134 0.000 0.965 2105 S CB 0.131 63.282 63.200 -0.082 0.000 0.798 2105 S HN 0.200 nan 8.310 nan 0.000 0.488 2106 I N 2.153 122.521 120.570 -0.338 0.000 2.151 2106 I HA -0.204 3.957 4.170 -0.015 0.000 0.243 2106 I C 2.108 178.137 176.117 -0.146 0.000 1.080 2106 I CA 1.614 62.743 61.300 -0.284 0.000 1.339 2106 I CB -1.062 36.702 38.000 -0.393 0.000 1.039 2106 I HN 0.326 nan 8.210 nan 0.000 0.409 2107 K N -0.116 120.206 120.400 -0.130 0.000 2.148 2107 K HA -0.191 4.120 4.320 -0.015 0.000 0.204 2107 K C 2.124 178.672 176.600 -0.088 0.000 1.050 2107 K CA 0.762 56.991 56.287 -0.097 0.000 0.942 2107 K CB -0.108 32.334 32.500 -0.096 0.000 0.724 2107 K HN 0.199 nan 8.250 nan 0.000 0.446 2108 Q N 1.042 120.794 119.800 -0.080 0.000 2.083 2108 Q HA -0.081 4.250 4.340 -0.015 0.000 0.198 2108 Q C 1.992 177.958 176.000 -0.056 0.000 0.969 2108 Q CA 1.117 56.883 55.803 -0.062 0.000 0.838 2108 Q CB -0.178 28.531 28.738 -0.049 0.000 0.900 2108 Q HN 0.169 nan 8.270 nan 0.000 0.436 2109 L N 0.246 121.435 121.223 -0.058 0.000 2.027 2109 L HA -0.022 4.309 4.340 -0.015 0.000 0.206 2109 L C 2.132 178.979 176.870 -0.038 0.000 1.074 2109 L CA 2.036 56.850 54.840 -0.042 0.000 0.745 2109 L CB -1.582 40.457 42.059 -0.034 0.000 0.898 2109 L HN 0.208 nan 8.230 nan 0.000 0.433 2110 A N -0.674 122.126 122.820 -0.034 0.000 1.933 2110 A HA -0.130 4.181 4.320 -0.015 0.000 0.218 2110 A C 2.441 179.997 177.584 -0.045 0.000 1.175 2110 A CA 1.716 53.743 52.037 -0.016 0.000 0.628 2110 A CB -0.742 18.253 19.000 -0.009 0.000 0.814 2110 A HN 0.464 nan 8.150 nan 0.000 0.444 2111 A N -0.355 122.428 122.820 -0.062 0.000 1.972 2111 A HA -0.173 4.139 4.320 -0.015 0.000 0.219 2111 A C 2.024 179.567 177.584 -0.069 0.000 1.169 2111 A CA 1.801 53.797 52.037 -0.069 0.000 0.635 2111 A CB -0.421 18.533 19.000 -0.076 0.000 0.810 2111 A HN 0.712 nan 8.150 nan 0.000 0.446 2112 E N -0.396 119.761 120.200 -0.072 0.000 2.170 2112 E HA -0.117 4.224 4.350 -0.015 0.000 0.191 2112 E C 1.933 178.448 176.600 -0.142 0.000 0.981 2112 E CA 1.488 57.837 56.400 -0.085 0.000 0.830 2112 E CB -0.043 29.617 29.700 -0.067 0.000 0.775 2112 E HN 0.699 nan 8.360 nan 0.000 0.470 2113 T N -0.636 113.820 114.554 -0.162 0.000 2.939 2113 T HA 0.031 4.372 4.350 -0.015 0.000 0.254 2113 T C 2.058 176.464 174.700 -0.490 0.000 1.041 2113 T CA 0.381 62.279 62.100 -0.337 0.000 1.142 2113 T CB -0.390 68.373 68.868 -0.175 0.000 0.874 2113 T HN 0.077 nan 8.240 nan 0.000 0.452 2114 L N 1.325 122.435 121.223 -0.188 0.000 2.131 2114 L HA 0.040 4.371 4.340 -0.015 0.000 0.210 2114 L C -0.396 176.406 176.870 -0.114 0.000 1.092 2114 L CA 1.062 55.857 54.840 -0.076 0.000 0.759 2114 L CB -1.493 40.585 42.059 0.032 0.000 0.903 2114 L HN 0.222 nan 8.230 nan 0.000 0.435 2115 P HA -0.235 nan 4.420 nan 0.000 0.215 2115 P C 1.551 178.783 177.300 -0.113 0.000 1.157 2115 P CA 1.304 64.350 63.100 -0.091 0.000 0.874 2115 P CB -0.007 31.644 31.700 -0.081 0.000 0.790 2116 K N -0.957 119.322 120.400 -0.202 0.000 2.015 2116 K HA -0.177 4.134 4.320 -0.015 0.000 0.216 2116 K C 0.870 177.413 176.600 -0.096 0.000 1.052 2116 K CA 1.521 57.693 56.287 -0.193 0.000 0.937 2116 K CB -0.779 31.532 32.500 -0.315 0.000 0.719 2116 K HN 0.040 nan 8.250 nan 0.000 0.446 2120 Q N 1.465 121.250 119.800 -0.025 0.000 2.050 2120 Q HA 0.025 4.356 4.340 -0.015 0.000 0.202 2120 Q C 2.172 178.131 176.000 -0.069 0.000 0.980 2120 Q CA 1.432 57.196 55.803 -0.065 0.000 0.840 2120 Q CB -0.060 28.572 28.738 -0.178 0.000 0.898 2120 Q HN 0.249 nan 8.270 nan 0.000 0.424 2121 L N 0.497 121.670 121.223 -0.083 0.000 2.191 2121 L HA -0.185 4.146 4.340 -0.015 0.000 0.212 2121 L C 1.431 178.308 176.870 0.012 0.000 1.103 2121 L CA 0.989 55.810 54.840 -0.032 0.000 0.769 2121 L CB -0.329 41.718 42.059 -0.020 0.000 0.908 2121 L HN 0.294 nan 8.230 nan 0.000 0.438 2122 N N -1.015 117.688 118.700 0.005 0.000 2.398 2122 N HA -0.089 4.642 4.740 -0.015 0.000 0.188 2122 N C 1.704 177.228 175.510 0.023 0.000 1.122 2122 N CA 0.599 53.653 53.050 0.006 0.000 0.866 2122 N CB 0.266 38.750 38.487 -0.004 0.000 0.970 2122 N HN 0.207 nan 8.380 nan 0.000 0.462 2123 S N -0.362 115.364 115.700 0.043 0.000 2.593 2123 S HA 0.128 4.589 4.470 -0.015 0.000 0.217 2123 S C 0.507 175.160 174.600 0.088 0.000 0.966 2123 S CA -0.278 57.960 58.200 0.062 0.000 0.914 2123 S CB -0.154 63.090 63.200 0.074 0.000 0.776 2123 S HN 0.122 nan 8.310 nan 0.000 0.523 2124 L N 3.067 124.349 121.223 0.099 0.000 2.453 2124 L HA 0.320 4.651 4.340 -0.015 0.000 0.272 2124 L C -0.005 176.911 176.870 0.078 0.000 1.182 2124 L CA -0.075 54.841 54.840 0.126 0.000 0.858 2124 L CB 0.353 42.492 42.059 0.134 0.000 1.120 2124 L HN 0.483 nan 8.230 nan 0.000 0.474 2125 D N 1.398 121.844 120.400 0.078 0.000 2.652 2125 D HA 0.450 5.081 4.640 -0.015 0.000 0.285 2125 D C 0.383 176.716 176.300 0.054 0.000 1.173 2125 D CA -0.241 53.791 54.000 0.052 0.000 0.981 2125 D CB 1.129 41.954 40.800 0.041 0.000 1.440 2125 D HN 0.317 nan 8.370 nan 0.000 0.485 2126 A N -0.522 122.324 122.820 0.043 0.000 1.908 2126 A HA -0.084 4.227 4.320 -0.015 0.000 0.218 2126 A C 0.850 178.459 177.584 0.041 0.000 1.181 2126 A CA 1.409 53.474 52.037 0.046 0.000 0.627 2126 A CB -1.031 17.990 19.000 0.035 0.000 0.818 2126 A HN 0.609 nan 8.150 nan 0.000 0.445 2130 Q N 1.642 121.464 119.800 0.036 0.000 2.167 2130 Q HA -0.049 4.282 4.340 -0.015 0.000 0.202 2130 Q C 1.701 177.700 176.000 -0.001 0.000 0.970 2130 Q CA 2.470 58.287 55.803 0.023 0.000 0.855 2130 Q CB 0.179 28.921 28.738 0.007 0.000 0.911 2130 Q HN 0.676 nan 8.270 nan 0.000 0.438 2131 K N -0.766 119.610 120.400 -0.039 0.000 2.190 2131 K HA 0.105 4.416 4.320 -0.015 0.000 0.202 2131 K C 1.038 177.556 176.600 -0.137 0.000 1.045 2131 K CA 0.802 57.049 56.287 -0.067 0.000 0.976 2131 K CB 0.350 32.812 32.500 -0.063 0.000 0.849 2131 K HN 0.167 nan 8.250 nan 0.000 0.468 2132 N N 0.635 119.159 118.700 -0.293 0.000 2.236 2132 N HA -0.069 4.662 4.740 -0.015 0.000 0.196 2132 N C 1.163 176.318 175.510 -0.593 0.000 1.114 2132 N CA 0.269 52.983 53.050 -0.561 0.000 0.859 2132 N CB -0.095 37.734 38.487 -1.097 0.000 0.982 2132 N HN 0.277 nan 8.380 nan 0.000 0.493 2133 H N 1.209 120.100 119.070 -0.299 0.000 2.422 2133 H HA -0.110 4.437 4.556 -0.016 0.000 0.298 2133 H C 0.926 176.266 175.328 0.018 0.000 1.098 2133 H CA 1.195 57.217 56.048 -0.043 0.000 1.315 2133 H CB 0.307 30.133 29.762 0.106 0.000 1.382 2133 H HN 0.141 nan 8.280 nan 0.000 0.523 2134 D N 0.447 120.792 120.400 -0.091 0.000 2.103 2134 D HA -0.185 4.446 4.640 -0.015 0.000 0.190 2134 D C 2.159 178.392 176.300 -0.113 0.000 0.997 2134 D CA 1.347 55.300 54.000 -0.080 0.000 0.833 2134 D CB 0.067 40.854 40.800 -0.022 0.000 0.961 2134 D HN 0.564 nan 8.370 nan 0.000 0.447 2135 Q N -0.812 118.944 119.800 -0.073 0.000 2.016 2135 Q HA -0.126 4.205 4.340 -0.015 0.000 0.200 2135 Q C 2.387 178.466 176.000 0.132 0.000 0.978 2135 Q CA 0.785 56.602 55.803 0.023 0.000 0.833 2135 Q CB -0.246 28.523 28.738 0.051 0.000 0.895 2135 Q HN 0.313 nan 8.270 nan 0.000 0.427 2136 F N 0.452 120.343 119.950 -0.098 0.000 2.192 2136 F HA -0.147 4.371 4.527 -0.016 0.000 0.301 2136 F C 1.999 177.696 175.800 -0.172 0.000 1.079 2136 F CA 1.018 58.960 58.000 -0.096 0.000 1.303 2136 F CB -0.770 38.210 39.000 -0.032 0.000 1.024 2136 F HN 0.030 nan 8.300 nan 0.000 0.494 2137 A N -0.442 122.306 122.820 -0.119 0.000 2.462 2137 A HA 0.372 4.683 4.320 -0.015 0.000 0.261 2137 A C 0.467 177.988 177.584 -0.106 0.000 1.323 2137 A CA 0.547 52.471 52.037 -0.187 0.000 0.913 2137 A CB -0.959 17.778 19.000 -0.438 0.000 1.028 2137 A HN 0.260 nan 8.150 nan 0.000 0.511 2138 T N -5.457 109.063 114.554 -0.055 0.000 2.868 2138 T HA 0.645 4.987 4.350 -0.015 0.000 0.306 2138 T C 0.630 175.320 174.700 -0.016 0.000 1.224 2138 T CA 0.044 62.121 62.100 -0.037 0.000 1.012 2138 T CB 1.155 70.006 68.868 -0.028 0.000 1.221 2138 T HN 1.780 nan 8.240 nan 0.000 0.499 2139 G N 1.963 110.755 108.800 -0.013 0.000 2.583 2139 G HA2 -0.307 3.644 3.960 -0.015 0.000 0.292 2139 G HA3 -0.307 3.644 3.960 -0.015 0.000 0.292 2139 G C 0.880 175.776 174.900 -0.008 0.000 1.203 2139 G CA 0.977 46.078 45.100 0.001 0.000 0.987 2139 G HN 2.175 nan 8.290 nan 0.000 0.554 2140 S N 1.031 116.741 115.700 0.017 0.000 2.679 2140 S HA 0.514 4.975 4.470 -0.015 0.000 0.233 2140 S C 1.196 175.799 174.600 0.004 0.000 0.951 2140 S CA 0.799 59.021 58.200 0.036 0.000 0.973 2140 S CB 0.090 63.347 63.200 0.095 0.000 0.778 2140 S HN 1.930 nan 8.310 nan 0.000 0.477 2141 G N 3.186 111.964 108.800 -0.037 0.000 2.353 2141 G HA2 0.309 4.260 3.960 -0.015 0.000 0.239 2141 G HA3 0.309 4.260 3.960 -0.015 0.000 0.239 2141 G C -1.073 173.675 174.900 -0.253 0.000 1.295 2141 G CA -1.067 43.998 45.100 -0.058 0.000 0.884 2141 G HN 0.228 nan 8.290 nan 0.000 0.537 2142 P HA -0.144 nan 4.420 nan 0.000 0.218 2142 P C 1.982 179.051 177.300 -0.385 0.000 1.148 2142 P CA 0.843 63.711 63.100 -0.387 0.000 0.822 2142 P CB 0.271 31.747 31.700 -0.374 0.000 0.784 2143 L N -0.837 120.248 121.223 -0.230 0.000 2.005 2143 L HA -0.074 4.257 4.340 -0.015 0.000 0.207 2143 L C 3.092 179.849 176.870 -0.188 0.000 1.072 2143 L CA 1.452 56.237 54.840 -0.091 0.000 0.744 2143 L CB -0.663 41.443 42.059 0.078 0.000 0.895 2143 L HN -0.133 nan 8.230 nan 0.000 0.433 2144 R N -0.022 120.365 120.500 -0.189 0.000 2.081 2144 R HA -0.139 4.192 4.340 -0.015 0.000 0.235 2144 R C 2.232 178.374 176.300 -0.263 0.000 1.131 2144 R CA 1.477 57.467 56.100 -0.183 0.000 0.960 2144 R CB -0.497 29.727 30.300 -0.128 0.000 0.856 2144 R HN 0.412 nan 8.270 nan 0.000 0.436 2145 G N -0.450 108.062 108.800 -0.479 0.000 2.421 2145 G HA2 -0.306 3.645 3.960 -0.015 0.000 0.216 2145 G HA3 -0.306 3.645 3.960 -0.015 0.000 0.216 2145 G C 1.448 175.980 174.900 -0.614 0.000 1.171 2145 G CA 1.034 45.679 45.100 -0.759 0.000 0.775 2145 G HN 0.525 nan 8.290 nan 0.000 0.543 2146 S N 0.189 115.534 115.700 -0.592 0.000 2.436 2146 S HA 0.099 4.560 4.470 -0.015 0.000 0.228 2146 S C 2.312 176.935 174.600 0.037 0.000 1.014 2146 S CA 0.642 58.794 58.200 -0.080 0.000 0.950 2146 S CB -0.232 63.020 63.200 0.087 0.000 0.784 2146 S HN 0.335 nan 8.310 nan 0.000 0.504 2147 I N 1.810 122.344 120.570 -0.060 0.000 2.202 2147 I HA -0.156 4.005 4.170 -0.015 0.000 0.242 2147 I C 2.771 178.875 176.117 -0.021 0.000 1.091 2147 I CA 1.468 62.731 61.300 -0.062 0.000 1.368 2147 I CB -0.879 36.990 38.000 -0.217 0.000 1.058 2147 I HN 0.315 nan 8.210 nan 0.000 0.410 2148 T N 0.193 114.722 114.554 -0.042 0.000 2.684 2148 T HA -0.227 4.114 4.350 -0.015 0.000 0.267 2148 T C 1.919 176.650 174.700 0.051 0.000 1.036 2148 T CA 1.267 63.370 62.100 0.004 0.000 1.148 2148 T CB -0.194 68.672 68.868 -0.003 0.000 0.863 2148 T HN 0.275 nan 8.240 nan 0.000 0.436 2149 Q N 0.275 120.119 119.800 0.074 0.000 2.061 2149 Q HA -0.086 4.245 4.340 -0.015 0.000 0.204 2149 Q C 2.747 178.798 176.000 0.084 0.000 0.984 2149 Q CA 1.182 57.047 55.803 0.103 0.000 0.846 2149 Q CB -1.122 27.712 28.738 0.161 0.000 0.902 2149 Q HN 0.563 nan 8.270 nan 0.000 0.421 2150 C N 0.355 119.707 119.300 0.087 0.000 2.435 2150 C HA -0.114 4.337 4.460 -0.015 0.000 0.279 2150 C C 2.764 177.787 174.990 0.055 0.000 1.321 2150 C CA 0.524 59.590 59.018 0.080 0.000 1.752 2150 C CB -0.771 27.040 27.740 0.119 0.000 1.959 2150 C HN 0.553 nan 8.230 nan 0.000 0.500 2151 Q N 0.473 120.301 119.800 0.047 0.000 2.084 2151 Q HA -0.065 4.266 4.340 -0.015 0.000 0.202 2151 Q C 2.405 178.418 176.000 0.022 0.000 0.978 2151 Q CA 1.863 57.678 55.803 0.020 0.000 0.844 2151 Q CB -0.431 28.315 28.738 0.013 0.000 0.898 2151 Q HN 0.745 nan 8.270 nan 0.000 0.426 2152 G N 0.394 109.249 108.800 0.091 0.000 2.440 2152 G HA2 -0.154 3.797 3.960 -0.015 0.000 0.218 2152 G HA3 -0.154 3.797 3.960 -0.015 0.000 0.218 2152 G C 0.671 175.654 174.900 0.139 0.000 1.154 2152 G CA 0.355 45.576 45.100 0.203 0.000 0.767 2152 G HN 0.156 nan 8.290 nan 0.000 0.552 2156 F N 0.307 120.284 119.950 0.045 0.000 2.720 2156 F HA 0.283 4.801 4.527 -0.015 0.000 0.301 2156 F C 0.928 176.735 175.800 0.012 0.000 1.103 2156 F CA -0.085 57.953 58.000 0.064 0.000 1.291 2156 F CB 0.786 39.806 39.000 0.033 0.000 1.086 2156 F HN 0.098 nan 8.300 nan 0.000 0.592 2157 C N -0.528 118.845 119.300 0.122 0.000 2.484 2157 C HA 0.898 5.349 4.460 -0.015 0.000 0.409 2157 C C 1.066 176.083 174.990 0.045 0.000 1.434 2157 C CA -0.530 58.528 59.018 0.065 0.000 1.913 2157 C CB 0.811 28.567 27.740 0.027 0.000 2.028 2157 C HN 0.464 nan 8.230 nan 0.000 0.516 2158 G N -1.519 107.299 108.800 0.031 0.000 3.015 2158 G HA2 0.680 4.631 3.960 -0.015 0.000 0.281 2158 G HA3 0.680 4.631 3.960 -0.015 0.000 0.281 2158 G C -0.134 174.775 174.900 0.014 0.000 1.386 2158 G CA 0.396 45.510 45.100 0.023 0.000 0.959 2158 G HN 1.750 nan 8.290 nan 0.000 0.522 2159 G N -0.557 108.251 108.800 0.012 0.000 2.562 2159 G HA2 -0.246 3.705 3.960 -0.015 0.000 0.250 2159 G HA3 -0.246 3.705 3.960 -0.015 0.000 0.250 2159 G C 0.940 175.844 174.900 0.007 0.000 1.269 2159 G CA 0.930 46.036 45.100 0.010 0.000 0.919 2159 G HN 1.023 nan 8.290 nan 0.000 0.574 2160 E N -0.676 119.528 120.200 0.006 0.000 2.150 2160 E HA -0.048 4.293 4.350 -0.015 0.000 0.193 2160 E C 2.641 179.242 176.600 0.002 0.000 0.985 2160 E CA 1.475 57.877 56.400 0.004 0.000 0.814 2160 E CB -0.144 29.559 29.700 0.005 0.000 0.752 2160 E HN 0.547 nan 8.360 nan 0.000 0.466 2161 L N 1.631 122.854 121.223 -0.000 0.000 1.971 2161 L HA -0.291 4.040 4.340 -0.015 0.000 0.215 2161 L C 2.462 179.332 176.870 -0.000 0.000 1.072 2161 L CA 2.368 57.205 54.840 -0.005 0.000 0.758 2161 L CB -0.942 41.110 42.059 -0.010 0.000 0.889 2161 L HN 0.262 nan 8.230 nan 0.000 0.433 2162 Q N -1.026 118.776 119.800 0.003 0.000 2.061 2162 Q HA -0.232 4.099 4.340 -0.015 0.000 0.204 2162 Q C 2.102 178.104 176.000 0.003 0.000 0.984 2162 Q CA 2.054 57.860 55.803 0.004 0.000 0.846 2162 Q CB -0.262 28.478 28.738 0.004 0.000 0.902 2162 Q HN 0.665 nan 8.270 nan 0.000 0.421 2163 A N 0.458 123.280 122.820 0.003 0.000 1.902 2163 A HA -0.234 4.077 4.320 -0.015 0.000 0.217 2163 A C 1.871 179.457 177.584 0.004 0.000 1.181 2163 A CA 1.811 53.849 52.037 0.003 0.000 0.623 2163 A CB -0.630 18.371 19.000 0.002 0.000 0.818 2163 A HN 0.516 nan 8.150 nan 0.000 0.443 2164 E N 0.078 120.279 120.200 0.002 0.000 2.107 2164 E HA 0.015 4.356 4.350 -0.015 0.000 0.191 2164 E C 2.016 178.620 176.600 0.007 0.000 0.982 2164 E CA 1.329 57.729 56.400 0.000 0.000 0.809 2164 E CB -0.439 29.259 29.700 -0.004 0.000 0.756 2164 E HN 0.461 nan 8.360 nan 0.000 0.459 2165 A N 0.056 122.883 122.820 0.012 0.000 1.883 2165 A HA -0.226 4.085 4.320 -0.015 0.000 0.217 2165 A C 2.438 180.044 177.584 0.037 0.000 1.186 2165 A CA 2.184 54.237 52.037 0.027 0.000 0.624 2165 A CB -1.140 17.875 19.000 0.025 0.000 0.822 2165 A HN 0.345 nan 8.150 nan 0.000 0.444 2166 S N -0.528 115.185 115.700 0.023 0.000 2.383 2166 S HA 0.032 4.493 4.470 -0.015 0.000 0.227 2166 S C 2.109 176.727 174.600 0.031 0.000 1.026 2166 S CA 1.407 59.622 58.200 0.025 0.000 0.981 2166 S CB -0.457 62.749 63.200 0.010 0.000 0.818 2166 S HN 0.837 nan 8.310 nan 0.000 0.472 2167 A N 0.952 123.783 122.820 0.019 0.000 2.015 2167 A HA 0.108 4.419 4.320 -0.015 0.000 0.219 2167 A C 2.051 179.647 177.584 0.020 0.000 1.163 2167 A CA 1.116 53.162 52.037 0.016 0.000 0.646 2167 A CB -0.606 18.395 19.000 0.001 0.000 0.806 2167 A HN 0.633 nan 8.150 nan 0.000 0.448 2168 I N -0.647 119.937 120.570 0.025 0.000 2.286 2168 I HA -0.202 3.959 4.170 -0.015 0.000 0.245 2168 I C 2.274 178.477 176.117 0.143 0.000 1.104 2168 I CA 0.876 62.184 61.300 0.014 0.000 1.397 2168 I CB -0.188 37.808 38.000 -0.005 0.000 1.072 2168 I HN 0.278 nan 8.210 nan 0.000 0.417 2169 L N 0.233 121.567 121.223 0.185 0.000 2.093 2169 L HA -0.184 4.147 4.340 -0.015 0.000 0.208 2169 L C 1.808 178.788 176.870 0.184 0.000 1.085 2169 L CA 1.239 56.218 54.840 0.232 0.000 0.755 2169 L CB -0.458 41.675 42.059 0.123 0.000 0.904 2169 L HN 0.328 nan 8.230 nan 0.000 0.435 2170 N N -0.936 117.834 118.700 0.116 0.000 2.336 2170 N HA 0.013 4.744 4.740 -0.015 0.000 0.189 2170 N C 0.025 175.586 175.510 0.084 0.000 1.113 2170 N CA 0.140 53.243 53.050 0.088 0.000 0.858 2170 N CB 0.393 38.910 38.487 0.050 0.000 0.970 2170 N HN 0.157 nan 8.380 nan 0.000 0.471 2171 T N 3.617 118.227 114.554 0.093 0.000 2.769 2171 T HA 0.159 4.500 4.350 -0.015 0.000 0.293 2171 T C -2.419 172.337 174.700 0.093 0.000 0.931 2171 T CA -0.891 61.241 62.100 0.054 0.000 1.139 2171 T CB 1.245 70.105 68.868 -0.014 0.000 0.881 2171 T HN 0.081 nan 8.240 nan 0.000 0.532 2172 P HA 0.220 nan 4.420 nan 0.000 0.271 2172 P C -0.866 176.475 177.300 0.067 0.000 1.216 2172 P CA -0.372 62.783 63.100 0.092 0.000 0.776 2172 P CB 0.540 32.272 31.700 0.053 0.000 0.881 2173 V N 4.197 124.191 119.914 0.132 0.000 2.334 2173 V HA 0.094 4.205 4.120 -0.015 0.000 0.281 2173 V C 0.342 176.487 176.094 0.086 0.000 1.016 2173 V CA -0.400 61.898 62.300 -0.005 0.000 0.832 2173 V CB 0.547 32.122 31.823 -0.414 0.000 0.999 2173 V HN 0.769 nan 8.190 nan 0.000 0.439 2174 C N 4.874 124.156 119.300 -0.030 0.000 3.886 2174 C HA -0.153 4.298 4.460 -0.015 0.000 0.295 2174 C C 1.785 176.712 174.990 -0.104 0.000 1.411 2174 C CA 1.148 60.118 59.018 -0.081 0.000 2.059 2174 C CB -2.245 25.367 27.740 -0.214 0.000 1.329 2174 C HN 1.706 nan 8.230 nan 0.000 0.670 2175 G N -1.177 107.614 108.800 -0.014 0.000 2.232 2175 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.226 2175 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.226 2175 G C -0.097 174.811 174.900 0.014 0.000 0.996 2175 G CA 0.157 45.253 45.100 -0.007 0.000 0.626 2175 G HN 0.743 nan 8.290 nan 0.000 0.509 2176 I N 2.670 123.280 120.570 0.067 0.000 2.339 2176 I HA 0.367 4.528 4.170 -0.015 0.000 0.290 2176 I C -2.279 173.995 176.117 0.261 0.000 0.994 2176 I CA -2.500 58.857 61.300 0.094 0.000 1.191 2176 I CB 2.050 40.005 38.000 -0.075 0.000 1.343 2176 I HN -0.167 nan 8.210 nan 0.000 0.458 2177 P HA -0.077 nan 4.420 nan 0.000 0.265 2177 P C 0.524 178.036 177.300 0.353 0.000 1.187 2177 P CA 0.038 63.260 63.100 0.205 0.000 0.766 2177 P CB 0.422 32.188 31.700 0.111 0.000 0.820 2178 F N 3.738 123.801 119.950 0.188 0.000 2.120 2178 F HA -0.268 4.256 4.527 -0.005 0.000 0.300 2178 F C 2.163 178.096 175.800 0.222 0.000 1.095 2178 F CA 2.487 60.604 58.000 0.196 0.000 1.249 2178 F CB -0.982 38.045 39.000 0.045 0.000 0.995 2178 F HN 0.326 nan 8.300 nan 0.000 0.480 2179 S N -0.715 114.996 115.700 0.017 0.000 2.465 2179 S HA -0.256 4.205 4.470 -0.015 0.000 0.241 2179 S C 1.628 176.164 174.600 -0.107 0.000 1.000 2179 S CA 1.428 59.565 58.200 -0.105 0.000 0.964 2179 S CB -0.676 62.519 63.200 -0.007 0.000 0.763 2179 S HN 0.703 nan 8.310 nan 0.000 0.512 2180 Q N -1.179 118.599 119.800 -0.037 0.000 2.356 2180 Q HA 0.232 4.563 4.340 -0.015 0.000 0.205 2180 Q C 0.650 176.593 176.000 -0.095 0.000 0.901 2180 Q CA 0.066 55.822 55.803 -0.078 0.000 0.938 2180 Q CB -0.054 28.625 28.738 -0.099 0.000 1.081 2180 Q HN 0.737 nan 8.270 nan 0.000 0.517 2181 W N -0.215 120.981 121.300 -0.173 0.000 3.077 2181 W HA 0.132 4.787 4.660 -0.008 0.000 0.245 2181 W C 1.663 178.201 176.519 0.032 0.000 1.316 2181 W CA 0.597 57.921 57.345 -0.035 0.000 1.537 2181 W CB 0.312 29.754 29.460 -0.030 0.000 1.131 2181 W HN 0.121 nan 8.180 nan 0.000 0.695 2182 G N -1.004 107.817 108.800 0.035 0.000 3.088 2182 G HA2 0.033 3.984 3.960 -0.015 0.000 0.217 2182 G HA3 0.033 3.984 3.960 -0.015 0.000 0.217 2182 G C 0.361 175.235 174.900 -0.044 0.000 1.159 2182 G CA 0.045 45.121 45.100 -0.040 0.000 0.760 2182 G HN -0.057 nan 8.290 nan 0.000 0.550 2183 T N 1.298 115.842 114.554 -0.015 0.000 2.907 2183 T HA 0.533 4.874 4.350 -0.015 0.000 0.284 2183 T C 0.096 174.806 174.700 0.018 0.000 1.004 2183 T CA -0.282 61.805 62.100 -0.022 0.000 1.063 2183 T CB 1.758 70.602 68.868 -0.040 0.000 0.992 2183 T HN 0.287 nan 8.240 nan 0.000 0.483 2184 I N -1.329 119.241 120.570 0.000 0.000 2.525 2184 I HA 0.763 4.924 4.170 -0.015 0.000 0.301 2184 I C 0.921 177.046 176.117 0.014 0.000 0.992 2184 I CA -0.740 60.581 61.300 0.035 0.000 1.162 2184 I CB 1.285 39.286 38.000 0.002 0.000 1.332 2184 I HN 0.782 nan 8.210 nan 0.000 0.458 2185 G N 2.770 111.580 108.800 0.018 0.000 2.147 2185 G HA2 -0.080 3.871 3.960 -0.015 0.000 0.244 2185 G HA3 -0.080 3.871 3.960 -0.015 0.000 0.244 2185 G C 0.145 175.028 174.900 -0.029 0.000 1.005 2185 G CA 0.116 45.211 45.100 -0.008 0.000 0.713 2185 G HN 1.379 nan 8.290 nan 0.000 0.515 2186 G N -1.942 106.829 108.800 -0.049 0.000 3.262 2186 G HA2 0.808 4.759 3.960 -0.015 0.000 0.229 2186 G HA3 0.808 4.759 3.960 -0.015 0.000 0.229 2186 G C 1.246 176.077 174.900 -0.115 0.000 1.280 2186 G CA 1.044 46.099 45.100 -0.075 0.000 0.951 2186 G HN 1.223 nan 8.290 nan 0.000 0.589 2187 A N -0.501 122.234 122.820 -0.142 0.000 1.892 2187 A HA 0.110 4.421 4.320 -0.015 0.000 0.218 2187 A C 2.710 180.124 177.584 -0.282 0.000 1.188 2187 A CA 3.131 55.066 52.037 -0.169 0.000 0.631 2187 A CB -1.094 17.809 19.000 -0.162 0.000 0.822 2187 A HN 1.450 nan 8.150 nan 0.000 0.447 2188 A N -1.099 121.426 122.820 -0.493 0.000 1.902 2188 A HA -0.055 4.256 4.320 -0.015 0.000 0.217 2188 A C 2.461 179.678 177.584 -0.612 0.000 1.181 2188 A CA 2.056 53.546 52.037 -0.911 0.000 0.623 2188 A CB -0.856 17.349 19.000 -1.325 0.000 0.818 2188 A HN 0.448 nan 8.150 nan 0.000 0.443 2189 S N -0.462 115.043 115.700 -0.325 0.000 2.356 2189 S HA -0.038 4.423 4.470 -0.015 0.000 0.223 2189 S C 2.334 176.854 174.600 -0.134 0.000 1.032 2189 S CA 1.222 59.320 58.200 -0.171 0.000 1.005 2189 S CB -0.434 62.755 63.200 -0.019 0.000 0.867 2189 S HN 0.790 nan 8.310 nan 0.000 0.449 2190 A N 0.326 123.080 122.820 -0.111 0.000 1.877 2190 A HA -0.145 4.166 4.320 -0.015 0.000 0.216 2190 A C 1.949 179.504 177.584 -0.048 0.000 1.186 2190 A CA 1.770 53.768 52.037 -0.066 0.000 0.620 2190 A CB -1.092 17.880 19.000 -0.047 0.000 0.822 2190 A HN 0.627 nan 8.150 nan 0.000 0.443 2191 Y N 0.477 120.665 120.300 -0.186 0.000 2.165 2191 Y HA -0.195 4.347 4.550 -0.014 0.000 0.286 2191 Y C 2.303 178.150 175.900 -0.088 0.000 1.155 2191 Y CA 2.018 60.042 58.100 -0.127 0.000 1.164 2191 Y CB -0.339 38.032 38.460 -0.148 0.000 0.978 2191 Y HN 0.058 nan 8.280 nan 0.000 0.513 2192 V N 0.291 120.172 119.914 -0.054 0.000 2.594 2192 V HA -0.300 3.811 4.120 -0.015 0.000 0.253 2192 V C 2.464 178.489 176.094 -0.114 0.000 1.069 2192 V CA 1.651 63.906 62.300 -0.075 0.000 1.082 2192 V CB -1.188 30.582 31.823 -0.089 0.000 0.680 2192 V HN 0.604 nan 8.190 nan 0.000 0.469 2193 A N 0.210 122.966 122.820 -0.107 0.000 2.072 2193 A HA -0.091 4.221 4.320 -0.015 0.000 0.216 2193 A C 2.432 179.956 177.584 -0.099 0.000 1.156 2193 A CA 1.310 53.298 52.037 -0.081 0.000 0.701 2193 A CB -0.482 18.483 19.000 -0.059 0.000 0.816 2193 A HN 0.664 nan 8.150 nan 0.000 0.458 2194 S N -1.426 114.185 115.700 -0.147 0.000 2.465 2194 S HA 0.197 4.658 4.470 -0.015 0.000 0.241 2194 S C 1.660 176.181 174.600 -0.131 0.000 1.000 2194 S CA 1.514 59.628 58.200 -0.144 0.000 0.964 2194 S CB -0.540 62.536 63.200 -0.207 0.000 0.763 2194 S HN 1.879 nan 8.310 nan 0.000 0.512 2195 G N -0.068 108.650 108.800 -0.136 0.000 2.234 2195 G HA2 -0.260 3.691 3.960 -0.015 0.000 0.235 2195 G HA3 -0.260 3.691 3.960 -0.015 0.000 0.235 2195 G C 0.232 175.064 174.900 -0.113 0.000 0.997 2195 G CA -0.024 45.016 45.100 -0.100 0.000 0.623 2195 G HN 1.012 nan 8.290 nan 0.000 0.514 2196 V N 1.986 121.792 119.914 -0.180 0.000 2.901 2196 V HA 0.352 4.463 4.120 -0.015 0.000 0.307 2196 V C 0.806 176.826 176.094 -0.123 0.000 1.084 2196 V CA 0.666 62.862 62.300 -0.174 0.000 1.184 2196 V CB 1.180 32.818 31.823 -0.309 0.000 0.941 2196 V HN 0.469 nan 8.190 nan 0.000 0.493 2197 D N 4.978 125.345 120.400 -0.054 0.000 2.389 2197 D HA -0.009 4.622 4.640 -0.015 0.000 0.263 2197 D C 0.656 176.969 176.300 0.021 0.000 1.255 2197 D CA 0.411 54.403 54.000 -0.013 0.000 0.914 2197 D CB 0.264 41.068 40.800 0.006 0.000 1.116 2197 D HN 0.533 nan 8.370 nan 0.000 0.502 2198 L N 3.800 125.045 121.223 0.035 0.000 2.747 2198 L HA 0.025 4.356 4.340 -0.015 0.000 0.248 2198 L C 1.834 178.755 176.870 0.085 0.000 1.191 2198 L CA 0.040 54.942 54.840 0.104 0.000 1.003 2198 L CB -0.377 41.749 42.059 0.113 0.000 1.235 2198 L HN 0.423 nan 8.230 nan 0.000 0.426 2199 T N -1.511 113.080 114.554 0.061 0.000 2.851 2199 T HA -0.194 4.147 4.350 -0.015 0.000 0.262 2199 T C 1.793 176.514 174.700 0.035 0.000 1.043 2199 T CA 1.044 63.169 62.100 0.042 0.000 1.140 2199 T CB 0.077 68.963 68.868 0.030 0.000 0.872 2199 T HN 0.409 nan 8.240 nan 0.000 0.446 2200 Q N 0.673 120.504 119.800 0.052 0.000 2.020 2200 Q HA -0.093 4.239 4.340 -0.015 0.000 0.202 2200 Q C 2.591 178.590 176.000 -0.002 0.000 0.982 2200 Q CA 1.481 57.304 55.803 0.032 0.000 0.838 2200 Q CB -0.319 28.454 28.738 0.058 0.000 0.899 2200 Q HN 0.512 nan 8.270 nan 0.000 0.423 2201 A N 0.888 123.728 122.820 0.033 0.000 1.892 2201 A HA -0.244 4.068 4.320 -0.015 0.000 0.218 2201 A C 2.273 179.756 177.584 -0.168 0.000 1.188 2201 A CA 2.120 54.098 52.037 -0.098 0.000 0.631 2201 A CB -1.129 17.907 19.000 0.060 0.000 0.822 2201 A HN 0.576 nan 8.150 nan 0.000 0.447 2202 A N -0.230 122.560 122.820 -0.050 0.000 1.902 2202 A HA -0.185 4.126 4.320 -0.015 0.000 0.217 2202 A C 1.956 179.508 177.584 -0.053 0.000 1.181 2202 A CA 1.771 53.788 52.037 -0.034 0.000 0.623 2202 A CB -0.608 18.406 19.000 0.025 0.000 0.818 2202 A HN 0.557 nan 8.150 nan 0.000 0.443 2203 N N 0.074 118.747 118.700 -0.046 0.000 2.120 2203 N HA -0.135 4.596 4.740 -0.015 0.000 0.188 2203 N C 1.652 177.110 175.510 -0.087 0.000 1.024 2203 N CA 1.601 54.621 53.050 -0.050 0.000 0.852 2203 N CB -0.414 38.054 38.487 -0.031 0.000 1.003 2203 N HN 0.662 nan 8.380 nan 0.000 0.424 2204 E N 0.379 120.507 120.200 -0.118 0.000 2.106 2204 E HA -0.048 4.293 4.350 -0.015 0.000 0.192 2204 E C 1.996 178.463 176.600 -0.222 0.000 0.984 2204 E CA 0.525 56.830 56.400 -0.159 0.000 0.806 2204 E CB -0.022 29.580 29.700 -0.163 0.000 0.750 2204 E HN 0.368 nan 8.360 nan 0.000 0.458 2205 I N 1.065 121.491 120.570 -0.240 0.000 2.252 2205 I HA -0.257 3.904 4.170 -0.015 0.000 0.245 2205 I C 2.347 178.358 176.117 -0.176 0.000 1.102 2205 I CA 1.086 62.244 61.300 -0.237 0.000 1.385 2205 I CB -0.157 37.747 38.000 -0.160 0.000 1.064 2205 I HN -0.001 nan 8.210 nan 0.000 0.414 2206 K N 0.819 121.153 120.400 -0.111 0.000 2.063 2206 K HA -0.141 4.170 4.320 -0.015 0.000 0.208 2206 K C 2.161 178.698 176.600 -0.105 0.000 1.048 2206 K CA 1.486 57.725 56.287 -0.080 0.000 0.928 2206 K CB -0.464 32.009 32.500 -0.046 0.000 0.713 2206 K HN 0.440 nan 8.250 nan 0.000 0.442 2207 G N 0.975 109.702 108.800 -0.122 0.000 2.422 2207 G HA2 -0.228 3.723 3.960 -0.015 0.000 0.218 2207 G HA3 -0.228 3.723 3.960 -0.015 0.000 0.218 2207 G C 1.408 176.208 174.900 -0.167 0.000 1.146 2207 G CA 0.643 45.669 45.100 -0.124 0.000 0.769 2207 G HN 0.130 nan 8.290 nan 0.000 0.547 2208 L N 0.473 121.539 121.223 -0.261 0.000 2.179 2208 L HA 0.141 4.472 4.340 -0.015 0.000 0.208 2208 L C 3.324 180.025 176.870 -0.282 0.000 1.096 2208 L CA 0.607 55.232 54.840 -0.359 0.000 0.779 2208 L CB -0.253 41.390 42.059 -0.694 0.000 0.922 2208 L HN 0.271 nan 8.230 nan 0.000 0.443 2209 A N -0.297 122.396 122.820 -0.211 0.000 1.917 2209 A HA -0.298 4.014 4.320 -0.015 0.000 0.219 2209 A C 2.214 179.750 177.584 -0.079 0.000 1.182 2209 A CA 1.752 53.724 52.037 -0.107 0.000 0.633 2209 A CB -0.445 18.516 19.000 -0.065 0.000 0.819 2209 A HN 0.327 nan 8.150 nan 0.000 0.448 2210 Q N -0.139 119.611 119.800 -0.083 0.000 2.002 2210 Q HA -0.122 4.209 4.340 -0.015 0.000 0.204 2210 Q C 1.594 177.557 176.000 -0.062 0.000 0.988 2210 Q CA 1.540 57.306 55.803 -0.062 0.000 0.843 2210 Q CB -0.494 28.208 28.738 -0.061 0.000 0.908 2210 Q HN 0.827 nan 8.270 nan 0.000 0.420 2214 K N 1.943 122.337 120.400 -0.010 0.000 2.147 2214 K HA 0.010 4.321 4.320 -0.015 0.000 0.205 2214 K C 1.756 178.352 176.600 -0.006 0.000 1.049 2214 K CA 1.058 57.343 56.287 -0.003 0.000 0.936 2214 K CB 0.064 32.558 32.500 -0.010 0.000 0.722 2214 K HN 0.237 nan 8.250 nan 0.000 0.446 2215 L N 0.927 122.141 121.223 -0.014 0.000 1.970 2215 L HA -0.241 4.090 4.340 -0.015 0.000 0.212 2215 L C 2.380 179.225 176.870 -0.041 0.000 1.071 2215 L CA 1.480 56.308 54.840 -0.020 0.000 0.751 2215 L CB -0.433 41.618 42.059 -0.013 0.000 0.889 2215 L HN 0.285 nan 8.230 nan 0.000 0.432 2216 L N -0.452 120.745 121.223 -0.043 0.000 2.127 2216 L HA -0.232 4.099 4.340 -0.015 0.000 0.211 2216 L C 2.757 179.568 176.870 -0.099 0.000 1.089 2216 L CA 1.551 56.341 54.840 -0.084 0.000 0.757 2216 L CB -0.668 41.365 42.059 -0.042 0.000 0.899 2216 L HN 0.405 nan 8.230 nan 0.000 0.434 2217 S N -0.850 114.856 115.700 0.010 0.000 2.453 2217 S HA 0.021 4.482 4.470 -0.015 0.000 0.231 2217 S C 0.976 175.644 174.600 0.113 0.000 1.005 2217 S CA 0.124 58.400 58.200 0.126 0.000 0.949 2217 S CB -0.349 62.910 63.200 0.098 0.000 0.774 2217 S HN 0.239 nan 8.310 nan 0.000 0.510 2220 H N 0.000 119.065 119.070 -0.008 0.000 2.539 2220 H HA 0.000 4.546 4.556 -0.016 0.000 0.296 2220 H CA 0.000 56.043 56.048 -0.009 0.000 1.023 2220 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 2220 H HN 0.000 nan 8.280 nan 0.000 0.496