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 2hc0_1_B DATA FIRST_RESID 2101 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALIDTGADD TVLEEMNLPG RWKPKIIGGI DATA SEQUENCE GGLIKVRQYD QIPIEICGHK AIGTVLIGPT PANIIGRNLL TQIGCTLNF 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 2101 P HA 0.000 nan 4.420 nan 0.000 0.216 2101 P C 0.000 177.319 177.300 0.031 0.000 1.155 2101 P CA 0.000 63.129 63.100 0.049 0.000 0.800 2101 P CB 0.000 31.730 31.700 0.050 0.000 0.726 2102 Q N 0.559 120.380 119.800 0.035 0.000 2.333 2102 Q HA 0.698 5.038 4.340 -0.000 0.000 0.265 2102 Q C -1.173 174.851 176.000 0.039 0.000 0.989 2102 Q CA -0.500 55.323 55.803 0.034 0.000 0.842 2102 Q CB 0.937 29.699 28.738 0.041 0.000 1.262 2102 Q HN 0.360 nan 8.270 nan 0.000 0.451 2103 I N 3.761 124.348 120.570 0.029 0.000 2.406 2103 I HA 0.333 4.503 4.170 -0.000 0.000 0.290 2103 I C 0.341 176.473 176.117 0.026 0.000 0.999 2103 I CA -0.635 60.684 61.300 0.032 0.000 1.124 2103 I CB 1.944 39.954 38.000 0.016 0.000 1.289 2103 I HN 0.722 nan 8.210 nan 0.000 0.441 2104 T N 3.278 117.866 114.554 0.058 0.000 2.849 2104 T HA 0.542 4.892 4.350 -0.000 0.000 0.276 2104 T C 0.383 175.041 174.700 -0.070 0.000 0.971 2104 T CA -0.625 61.484 62.100 0.015 0.000 0.949 2104 T CB 1.229 70.211 68.868 0.189 0.000 1.093 2104 T HN 0.464 nan 8.240 nan 0.000 0.545 2105 L N -0.735 120.306 121.223 -0.304 0.000 3.014 2105 L HA 0.342 4.682 4.340 -0.000 0.000 0.263 2105 L C 1.087 177.763 176.870 -0.323 0.000 1.207 2105 L CA -0.573 54.099 54.840 -0.280 0.000 1.017 2105 L CB -0.169 41.711 42.059 -0.297 0.000 1.360 2105 L HN 0.738 nan 8.230 nan 0.000 0.560 2106 W N 0.681 121.975 121.300 -0.010 0.000 2.374 2106 W HA -0.079 4.581 4.660 -0.000 0.000 0.288 2106 W C 1.242 177.755 176.519 -0.009 0.000 1.218 2106 W CA 0.491 57.830 57.345 -0.010 0.000 1.245 2106 W CB 0.029 29.485 29.460 -0.007 0.000 1.126 2106 W HN -0.079 nan 8.180 nan 0.000 0.545 2107 K N 0.346 120.853 120.400 0.178 0.000 2.306 2107 K HA 0.353 4.673 4.320 -0.000 0.000 0.236 2107 K C 0.006 176.627 176.600 0.034 0.000 1.013 2107 K CA -1.185 55.157 56.287 0.092 0.000 0.857 2107 K CB 0.928 33.483 32.500 0.092 0.000 1.214 2107 K HN -0.210 nan 8.250 nan 0.000 0.449 2108 R N 2.086 122.598 120.500 0.020 0.000 2.537 2108 R HA -0.006 4.334 4.340 -0.000 0.000 0.281 2108 R C -1.857 174.446 176.300 0.005 0.000 0.988 2108 R CA -0.835 55.266 56.100 0.002 0.000 1.077 2108 R CB -0.203 30.098 30.300 0.002 0.000 0.932 2108 R HN 0.250 nan 8.270 nan 0.000 0.409 2109 P HA 0.057 nan 4.420 nan 0.000 0.237 2109 P C -0.568 176.733 177.300 0.001 0.000 1.788 2109 P CA 0.264 63.362 63.100 -0.003 0.000 1.061 2109 P CB 0.037 31.727 31.700 -0.017 0.000 1.967 2110 L N 2.865 124.092 121.223 0.008 0.000 2.350 2110 L HA 0.524 4.864 4.340 -0.000 0.000 0.275 2110 L C 0.806 177.682 176.870 0.010 0.000 1.099 2110 L CA -0.763 54.081 54.840 0.007 0.000 0.808 2110 L CB 1.482 43.547 42.059 0.008 0.000 1.149 2110 L HN 0.110 nan 8.230 nan 0.000 0.442 2111 V N -0.969 118.950 119.914 0.008 0.000 3.049 2111 V HA 0.593 4.713 4.120 -0.000 0.000 0.309 2111 V C -0.230 175.870 176.094 0.011 0.000 1.148 2111 V CA -0.677 61.631 62.300 0.012 0.000 0.990 2111 V CB 1.824 33.656 31.823 0.014 0.000 1.039 2111 V HN 0.688 nan 8.190 nan 0.000 0.430 2112 T N 4.976 119.538 114.554 0.014 0.000 2.889 2112 T HA 0.711 5.061 4.350 -0.000 0.000 0.291 2112 T C -0.106 174.601 174.700 0.012 0.000 0.995 2112 T CA -0.292 61.814 62.100 0.010 0.000 1.092 2112 T CB 1.014 69.887 68.868 0.009 0.000 0.954 2112 T HN 0.618 nan 8.240 nan 0.000 0.506 2113 I N 1.490 122.064 120.570 0.006 0.000 3.100 2113 I HA 0.546 4.716 4.170 -0.000 0.000 0.312 2113 I C 0.196 176.315 176.117 0.003 0.000 1.063 2113 I CA -1.375 59.930 61.300 0.008 0.000 1.031 2113 I CB 1.499 39.502 38.000 0.005 0.000 1.243 2113 I HN 0.607 nan 8.210 nan 0.000 0.483 2114 K N 3.266 123.668 120.400 0.004 0.000 2.323 2114 K HA 0.757 5.076 4.320 -0.000 0.000 0.259 2114 K C -1.757 174.839 176.600 -0.006 0.000 0.947 2114 K CA -0.394 55.892 56.287 -0.002 0.000 0.819 2114 K CB 1.484 33.984 32.500 -0.000 0.000 1.109 2114 K HN 0.568 nan 8.250 nan 0.000 0.429 2115 I N 0.288 120.849 120.570 -0.016 0.000 2.715 2115 I HA 0.425 4.595 4.170 -0.000 0.000 0.288 2115 I C 0.153 176.247 176.117 -0.039 0.000 1.371 2115 I CA -0.375 60.910 61.300 -0.025 0.000 1.056 2115 I CB 1.764 39.746 38.000 -0.030 0.000 1.339 2115 I HN 0.680 nan 8.210 nan 0.000 0.425 2116 G N 3.208 111.983 108.800 -0.042 0.000 2.176 2116 G HA2 0.184 4.144 3.960 -0.000 0.000 0.252 2116 G HA3 0.184 4.144 3.960 -0.000 0.000 0.252 2116 G C 1.196 176.075 174.900 -0.035 0.000 1.024 2116 G CA 0.542 45.611 45.100 -0.051 0.000 0.755 2116 G HN 2.625 nan 8.290 nan 0.000 0.507 2117 G N -1.899 106.887 108.800 -0.023 0.000 2.155 2117 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.257 2117 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.257 2117 G C 0.195 175.084 174.900 -0.017 0.000 0.983 2117 G CA 1.440 46.530 45.100 -0.017 0.000 0.676 2117 G HN 1.363 nan 8.290 nan 0.000 0.528 2118 Q N -1.126 118.661 119.800 -0.021 0.000 2.496 2118 Q HA 0.757 5.097 4.340 -0.000 0.000 0.286 2118 Q C -0.300 175.691 176.000 -0.016 0.000 1.103 2118 Q CA -1.064 54.727 55.803 -0.019 0.000 0.813 2118 Q CB 1.925 30.648 28.738 -0.025 0.000 1.444 2118 Q HN 0.236 nan 8.270 nan 0.000 0.443 2119 L N 1.360 122.575 121.223 -0.013 0.000 2.309 2119 L HA 0.570 4.910 4.340 -0.000 0.000 0.282 2119 L C -0.312 176.551 176.870 -0.011 0.000 1.036 2119 L CA -0.582 54.252 54.840 -0.009 0.000 0.806 2119 L CB 0.895 42.951 42.059 -0.005 0.000 1.220 2119 L HN 0.379 nan 8.230 nan 0.000 0.429 2120 K N 2.027 122.421 120.400 -0.010 0.000 2.477 2120 K HA 0.469 4.789 4.320 -0.000 0.000 0.255 2120 K C -1.222 175.374 176.600 -0.006 0.000 0.952 2120 K CA -1.011 55.269 56.287 -0.011 0.000 0.826 2120 K CB 2.917 35.406 32.500 -0.017 0.000 1.331 2120 K HN 0.318 nan 8.250 nan 0.000 0.437 2121 E N 0.814 121.011 120.200 -0.005 0.000 2.277 2121 E HA 0.605 4.955 4.350 -0.000 0.000 0.274 2121 E C -1.391 175.207 176.600 -0.004 0.000 1.022 2121 E CA -0.276 56.123 56.400 -0.002 0.000 0.853 2121 E CB 1.520 31.219 29.700 -0.000 0.000 1.086 2121 E HN 0.677 nan 8.360 nan 0.000 0.397 2122 A N 2.836 125.655 122.820 -0.002 0.000 2.594 2122 A HA 0.588 4.908 4.320 -0.000 0.000 0.291 2122 A C -1.856 175.726 177.584 -0.004 0.000 1.105 2122 A CA -0.787 51.247 52.037 -0.004 0.000 0.694 2122 A CB 0.989 19.986 19.000 -0.005 0.000 1.291 2122 A HN 0.525 nan 8.150 nan 0.000 0.410 2123 L N 1.434 122.653 121.223 -0.006 0.000 2.265 2123 L HA 0.545 4.885 4.340 -0.000 0.000 0.288 2123 L C -0.419 176.446 176.870 -0.009 0.000 1.058 2123 L CA -0.254 54.582 54.840 -0.007 0.000 0.809 2123 L CB 0.295 42.348 42.059 -0.009 0.000 1.179 2123 L HN 0.529 nan 8.230 nan 0.000 0.429 2124 I N 5.160 125.723 120.570 -0.011 0.000 2.581 2124 I HA 0.057 4.227 4.170 -0.000 0.000 0.285 2124 I C -0.167 175.939 176.117 -0.018 0.000 1.129 2124 I CA 0.492 61.783 61.300 -0.014 0.000 1.397 2124 I CB 0.119 38.108 38.000 -0.017 0.000 1.399 2124 I HN 0.576 nan 8.210 nan 0.000 0.537 2125 D N 5.169 125.560 120.400 -0.016 0.000 2.408 2125 D HA 0.158 4.798 4.640 -0.000 0.000 0.261 2125 D C 0.797 177.087 176.300 -0.017 0.000 1.190 2125 D CA -0.355 53.635 54.000 -0.018 0.000 0.910 2125 D CB 1.179 41.971 40.800 -0.014 0.000 1.097 2125 D HN 0.396 nan 8.370 nan 0.000 0.522 2126 T N 1.069 115.610 114.554 -0.020 0.000 3.007 2126 T HA 0.020 4.370 4.350 -0.000 0.000 0.270 2126 T C 1.666 176.358 174.700 -0.015 0.000 1.107 2126 T CA 1.079 63.169 62.100 -0.017 0.000 1.118 2126 T CB 0.205 69.062 68.868 -0.019 0.000 0.889 2126 T HN 0.492 nan 8.240 nan 0.000 0.506 2127 G N 0.573 109.363 108.800 -0.018 0.000 2.813 2127 G HA2 0.378 4.338 3.960 -0.000 0.000 0.209 2127 G HA3 0.378 4.338 3.960 -0.000 0.000 0.209 2127 G C 0.463 175.357 174.900 -0.010 0.000 1.150 2127 G CA 0.160 45.251 45.100 -0.015 0.000 0.785 2127 G HN 0.590 nan 8.290 nan 0.000 0.535 2128 A N 0.620 123.435 122.820 -0.009 0.000 2.276 2128 A HA 0.493 4.813 4.320 -0.000 0.000 0.300 2128 A C 0.769 178.352 177.584 -0.001 0.000 1.235 2128 A CA -0.397 51.637 52.037 -0.004 0.000 0.867 2128 A CB 0.644 19.641 19.000 -0.004 0.000 1.137 2128 A HN 0.065 nan 8.150 nan 0.000 0.527 2129 D N 0.944 121.345 120.400 0.001 0.000 2.144 2129 D HA -0.033 4.607 4.640 -0.000 0.000 0.200 2129 D C -0.053 176.252 176.300 0.007 0.000 0.978 2129 D CA 1.570 55.573 54.000 0.004 0.000 0.833 2129 D CB 0.216 41.019 40.800 0.006 0.000 0.961 2129 D HN 0.579 nan 8.370 nan 0.000 0.470 2130 D N -0.980 119.426 120.400 0.009 0.000 2.423 2130 D HA 0.278 4.918 4.640 -0.000 0.000 0.235 2130 D C -0.501 175.806 176.300 0.013 0.000 1.011 2130 D CA -0.353 53.656 54.000 0.014 0.000 0.963 2130 D CB 1.686 42.498 40.800 0.019 0.000 1.349 2130 D HN -0.287 nan 8.370 nan 0.000 0.508 2131 T N 0.594 115.158 114.554 0.017 0.000 2.771 2131 T HA 0.457 4.807 4.350 -0.000 0.000 0.291 2131 T C -0.192 174.519 174.700 0.018 0.000 0.954 2131 T CA -0.417 61.692 62.100 0.015 0.000 1.045 2131 T CB 0.629 69.507 68.868 0.016 0.000 0.917 2131 T HN 0.017 nan 8.240 nan 0.000 0.484 2132 V N 5.549 125.469 119.914 0.009 0.000 2.483 2132 V HA 0.529 4.649 4.120 -0.000 0.000 0.297 2132 V C -0.319 175.774 176.094 -0.002 0.000 1.027 2132 V CA -0.873 61.432 62.300 0.008 0.000 0.855 2132 V CB 1.447 33.273 31.823 0.005 0.000 0.995 2132 V HN 0.727 nan 8.190 nan 0.000 0.424 2133 L N 2.764 123.984 121.223 -0.006 0.000 2.319 2133 L HA 0.623 4.963 4.340 -0.000 0.000 0.267 2133 L C 0.328 177.183 176.870 -0.025 0.000 1.011 2133 L CA -0.864 53.965 54.840 -0.018 0.000 0.818 2133 L CB 2.249 44.291 42.059 -0.028 0.000 1.316 2133 L HN 0.613 nan 8.230 nan 0.000 0.432 2134 E N 0.394 120.577 120.200 -0.028 0.000 2.408 2134 E HA 0.028 4.378 4.350 -0.000 0.000 0.259 2134 E C -0.521 176.052 176.600 -0.044 0.000 1.110 2134 E CA -0.490 55.891 56.400 -0.032 0.000 0.929 2134 E CB 0.490 30.174 29.700 -0.027 0.000 0.971 2134 E HN 0.321 nan 8.360 nan 0.000 0.438 2135 E N 2.278 122.449 120.200 -0.048 0.000 2.966 2135 E HA -0.120 4.230 4.350 -0.000 0.000 0.254 2135 E C -0.712 175.849 176.600 -0.065 0.000 0.923 2135 E CA 1.056 57.420 56.400 -0.060 0.000 0.960 2135 E CB -0.042 29.627 29.700 -0.052 0.000 0.901 2135 E HN 0.457 nan 8.360 nan 0.000 0.525 2136 M N 1.852 121.400 119.600 -0.087 0.000 2.880 2136 M HA 0.455 4.935 4.480 -0.000 0.000 0.269 2136 M C -0.854 175.373 176.300 -0.121 0.000 1.248 2136 M CA -0.993 54.253 55.300 -0.090 0.000 0.821 2136 M CB 1.377 33.922 32.600 -0.092 0.000 1.650 2136 M HN 0.106 nan 8.290 nan 0.000 0.479 2137 N N 0.895 119.531 118.700 -0.106 0.000 2.479 2137 N HA 0.697 5.437 4.740 -0.000 0.000 0.285 2137 N C -1.778 173.618 175.510 -0.190 0.000 1.075 2137 N CA -0.223 52.752 53.050 -0.125 0.000 0.967 2137 N CB 1.361 39.807 38.487 -0.068 0.000 1.137 2137 N HN 0.479 nan 8.380 nan 0.000 0.472 2138 L N 3.196 124.242 121.223 -0.294 0.000 2.401 2138 L HA 0.512 4.852 4.340 -0.000 0.000 0.266 2138 L C -2.075 174.690 176.870 -0.175 0.000 0.991 2138 L CA -1.686 52.941 54.840 -0.355 0.000 0.818 2138 L CB 2.471 44.054 42.059 -0.793 0.000 1.321 2138 L HN 0.375 nan 8.230 nan 0.000 0.413 2139 P HA 0.411 nan 4.420 nan 0.000 0.274 2139 P C 0.100 177.504 177.300 0.173 0.000 1.237 2139 P CA 0.266 63.402 63.100 0.059 0.000 0.793 2139 P CB 1.268 32.990 31.700 0.037 0.000 0.977 2140 G N 1.019 109.929 108.800 0.184 0.000 2.615 2140 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 2140 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 2140 G C -0.758 174.292 174.900 0.251 0.000 1.339 2140 G CA -0.697 44.515 45.100 0.187 0.000 0.884 2140 G HN 0.735 nan 8.290 nan 0.000 0.559 2141 R N -0.225 120.369 120.500 0.156 0.000 2.596 2141 R HA 0.668 5.008 4.340 -0.000 0.000 0.267 2141 R C 0.140 176.428 176.300 -0.019 0.000 1.026 2141 R CA -0.206 55.919 56.100 0.041 0.000 1.087 2141 R CB 1.254 31.513 30.300 -0.068 0.000 1.132 2141 R HN 0.778 nan 8.270 nan 0.000 0.531 2142 W N 0.597 121.722 121.300 -0.291 0.000 2.975 2142 W HA 0.548 5.208 4.660 -0.000 0.000 0.342 2142 W C -1.342 175.004 176.519 -0.287 0.000 1.168 2142 W CA -1.050 55.966 57.345 -0.550 0.000 1.141 2142 W CB 0.779 29.560 29.460 -1.133 0.000 1.445 2142 W HN 0.503 nan 8.180 nan 0.000 0.560 2143 K N 1.273 121.655 120.400 -0.031 0.000 2.443 2143 K HA 0.637 4.957 4.320 -0.000 0.000 0.251 2143 K C -2.869 173.829 176.600 0.162 0.000 0.972 2143 K CA -1.910 54.330 56.287 -0.078 0.000 0.833 2143 K CB 2.472 34.928 32.500 -0.072 0.000 1.317 2143 K HN 0.044 nan 8.250 nan 0.000 0.441 2144 P HA 0.196 nan 4.420 nan 0.000 0.278 2144 P C -1.389 175.972 177.300 0.103 0.000 1.238 2144 P CA -0.332 62.881 63.100 0.188 0.000 0.794 2144 P CB 1.217 32.986 31.700 0.117 0.000 0.955 2145 K N 2.224 122.680 120.400 0.094 0.000 2.527 2145 K HA 0.569 4.889 4.320 -0.000 0.000 0.260 2145 K C -1.416 175.209 176.600 0.042 0.000 0.937 2145 K CA -0.773 55.547 56.287 0.055 0.000 0.826 2145 K CB 1.749 34.279 32.500 0.049 0.000 1.359 2145 K HN 0.365 nan 8.250 nan 0.000 0.434 2146 I N 5.615 126.203 120.570 0.030 0.000 2.433 2146 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 2146 I C -0.112 176.015 176.117 0.017 0.000 1.001 2146 I CA -1.001 60.313 61.300 0.022 0.000 1.119 2146 I CB 1.568 39.580 38.000 0.019 0.000 1.289 2146 I HN 0.572 nan 8.210 nan 0.000 0.438 2147 I N 1.716 122.294 120.570 0.014 0.000 3.002 2147 I HA 0.970 5.140 4.170 -0.000 0.000 0.310 2147 I C -0.301 175.820 176.117 0.007 0.000 1.087 2147 I CA -0.747 60.559 61.300 0.011 0.000 1.017 2147 I CB 2.328 40.334 38.000 0.011 0.000 1.226 2147 I HN 0.543 nan 8.210 nan 0.000 0.443 2148 G N 1.003 109.806 108.800 0.005 0.000 2.542 2148 G HA2 0.721 4.681 3.960 -0.000 0.000 0.311 2148 G HA3 0.721 4.681 3.960 -0.000 0.000 0.311 2148 G C -0.821 174.079 174.900 0.000 0.000 1.298 2148 G CA -0.638 44.463 45.100 0.002 0.000 0.973 2148 G HN 1.084 nan 8.290 nan 0.000 0.487 2149 G N -0.203 108.596 108.800 -0.001 0.000 3.140 2149 G HA2 0.553 4.513 3.960 -0.000 0.000 0.271 2149 G HA3 0.553 4.513 3.960 -0.000 0.000 0.271 2149 G C -0.647 174.251 174.900 -0.004 0.000 1.370 2149 G CA -0.996 44.102 45.100 -0.003 0.000 1.014 2149 G HN 0.681 nan 8.290 nan 0.000 0.541 2150 I N 1.168 121.735 120.570 -0.006 0.000 2.517 2150 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 2150 I C 1.383 177.496 176.117 -0.005 0.000 1.106 2150 I CA 1.792 63.088 61.300 -0.006 0.000 1.402 2150 I CB 0.874 38.869 38.000 -0.008 0.000 1.399 2150 I HN 1.001 nan 8.210 nan 0.000 0.535 2151 G N 3.767 112.564 108.800 -0.004 0.000 2.179 2151 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.220 2151 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.220 2151 G C 0.391 175.290 174.900 -0.002 0.000 0.990 2151 G CA -0.224 44.874 45.100 -0.004 0.000 0.646 2151 G HN 1.435 nan 8.290 nan 0.000 0.517 2152 G N -1.363 107.436 108.800 -0.002 0.000 2.331 2152 G HA2 0.339 4.299 3.960 -0.000 0.000 0.479 2152 G HA3 0.339 4.299 3.960 -0.000 0.000 0.479 2152 G C -0.648 174.252 174.900 0.000 0.000 1.262 2152 G CA -0.354 44.746 45.100 -0.001 0.000 1.029 2152 G HN 1.094 nan 8.290 nan 0.000 0.487 2153 L N 0.773 121.997 121.223 0.001 0.000 2.334 2153 L HA 0.832 5.172 4.340 -0.000 0.000 0.275 2153 L C 0.722 177.594 176.870 0.003 0.000 1.036 2153 L CA -1.001 53.841 54.840 0.003 0.000 0.807 2153 L CB 1.527 43.589 42.059 0.005 0.000 1.231 2153 L HN 0.774 nan 8.230 nan 0.000 0.438 2154 I N -1.603 118.969 120.570 0.003 0.000 2.934 2154 I HA 0.527 4.697 4.170 -0.000 0.000 0.306 2154 I C -0.951 175.170 176.117 0.005 0.000 1.110 2154 I CA -1.131 60.170 61.300 0.002 0.000 1.019 2154 I CB 2.067 40.066 38.000 -0.003 0.000 1.227 2154 I HN 0.443 nan 8.210 nan 0.000 0.434 2155 K N 3.180 123.582 120.400 0.005 0.000 2.234 2155 K HA 0.592 4.912 4.320 -0.000 0.000 0.282 2155 K C -0.529 176.068 176.600 -0.006 0.000 1.039 2155 K CA -0.583 55.710 56.287 0.010 0.000 0.928 2155 K CB 1.902 34.412 32.500 0.016 0.000 1.039 2155 K HN 0.586 nan 8.250 nan 0.000 0.470 2156 V N -0.139 119.776 119.914 0.002 0.000 3.141 2156 V HA 0.572 4.692 4.120 -0.000 0.000 0.312 2156 V C -0.841 175.236 176.094 -0.027 0.000 1.157 2156 V CA -1.348 60.938 62.300 -0.022 0.000 1.041 2156 V CB 1.957 33.780 31.823 0.001 0.000 1.071 2156 V HN 0.683 nan 8.190 nan 0.000 0.441 2157 R N 1.602 122.040 120.500 -0.104 0.000 2.294 2157 R HA 0.482 4.822 4.340 -0.000 0.000 0.319 2157 R C -0.710 175.584 176.300 -0.009 0.000 0.984 2157 R CA -0.438 55.566 56.100 -0.160 0.000 0.861 2157 R CB 1.797 31.669 30.300 -0.713 0.000 1.104 2157 R HN 0.884 nan 8.270 nan 0.000 0.451 2158 Q N 3.334 123.164 119.800 0.049 0.000 2.331 2158 Q HA 0.198 4.538 4.340 -0.000 0.000 0.257 2158 Q C -1.431 174.535 176.000 -0.057 0.000 0.957 2158 Q CA -0.450 55.383 55.803 0.050 0.000 0.923 2158 Q CB 0.728 29.504 28.738 0.063 0.000 1.212 2158 Q HN 0.519 nan 8.270 nan 0.000 0.443 2159 Y N 2.739 123.112 120.300 0.121 0.000 2.334 2159 Y HA 0.279 4.829 4.550 0.000 0.000 0.336 2159 Y C -0.252 175.691 175.900 0.072 0.000 0.960 2159 Y CA -0.817 57.351 58.100 0.113 0.000 1.164 2159 Y CB 1.312 39.824 38.460 0.086 0.000 1.155 2159 Y HN 0.581 nan 8.280 nan 0.000 0.478 2160 D N 2.343 122.847 120.400 0.172 0.000 2.294 2160 D HA 0.220 4.860 4.640 -0.000 0.000 0.250 2160 D C -0.316 176.048 176.300 0.107 0.000 1.058 2160 D CA -0.370 53.698 54.000 0.113 0.000 0.950 2160 D CB 1.192 42.033 40.800 0.067 0.000 1.158 2160 D HN 0.534 nan 8.370 nan 0.000 0.453 2161 Q N -0.266 119.579 119.800 0.076 0.000 2.460 2161 Q HA -0.148 4.192 4.340 -0.000 0.000 0.311 2161 Q C -0.754 175.283 176.000 0.061 0.000 1.396 2161 Q CA 0.436 56.274 55.803 0.059 0.000 0.838 2161 Q CB -0.953 27.815 28.738 0.050 0.000 1.140 2161 Q HN 0.334 nan 8.270 nan 0.000 0.415 2162 I N 1.506 122.113 120.570 0.063 0.000 2.321 2162 I HA 0.327 4.497 4.170 -0.000 0.000 0.291 2162 I C -1.904 174.230 176.117 0.029 0.000 0.998 2162 I CA -2.505 58.822 61.300 0.046 0.000 1.227 2162 I CB 0.621 38.647 38.000 0.045 0.000 1.368 2162 I HN -0.025 nan 8.210 nan 0.000 0.466 2163 P HA 0.333 nan 4.420 nan 0.000 0.275 2163 P C -0.670 176.637 177.300 0.012 0.000 1.227 2163 P CA -0.124 62.986 63.100 0.017 0.000 0.781 2163 P CB 0.984 32.693 31.700 0.014 0.000 0.906 2164 I N -1.663 118.917 120.570 0.016 0.000 3.042 2164 I HA 0.761 4.931 4.170 -0.000 0.000 0.310 2164 I C -0.851 175.280 176.117 0.023 0.000 1.117 2164 I CA -1.208 60.101 61.300 0.015 0.000 1.003 2164 I CB 2.689 40.699 38.000 0.015 0.000 1.228 2164 I HN 0.248 nan 8.210 nan 0.000 0.443 2165 E N 3.339 123.553 120.200 0.023 0.000 2.308 2165 E HA 0.746 5.096 4.350 -0.000 0.000 0.275 2165 E C -1.818 174.808 176.600 0.043 0.000 0.890 2165 E CA -0.722 55.700 56.400 0.036 0.000 0.754 2165 E CB 2.242 31.956 29.700 0.025 0.000 1.207 2165 E HN 0.728 nan 8.360 nan 0.000 0.426 2166 I N 3.484 124.099 120.570 0.075 0.000 2.529 2166 I HA 0.221 4.391 4.170 -0.000 0.000 0.284 2166 I C -0.461 175.750 176.117 0.157 0.000 1.088 2166 I CA -0.901 60.448 61.300 0.081 0.000 1.062 2166 I CB 1.603 39.635 38.000 0.053 0.000 1.218 2166 I HN 0.714 nan 8.210 nan 0.000 0.442 2167 C N 4.994 124.371 119.300 0.127 0.000 4.365 2167 C HA -0.150 4.310 4.460 -0.000 0.000 0.299 2167 C C 1.686 176.731 174.990 0.091 0.000 1.409 2167 C CA 0.980 60.088 59.018 0.150 0.000 2.007 2167 C CB -2.295 25.584 27.740 0.232 0.000 1.264 2167 C HN 1.350 nan 8.230 nan 0.000 0.777 2168 G N -1.434 107.376 108.800 0.016 0.000 2.299 2168 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.237 2168 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.237 2168 G C -0.074 174.767 174.900 -0.099 0.000 1.027 2168 G CA 0.382 45.431 45.100 -0.085 0.000 0.619 2168 G HN 0.860 nan 8.290 nan 0.000 0.513 2169 H N 2.066 121.138 119.070 0.004 0.000 2.878 2169 H HA 0.354 4.910 4.556 -0.000 0.000 0.290 2169 H C 0.406 175.736 175.328 0.004 0.000 1.065 2169 H CA 0.405 56.456 56.048 0.004 0.000 1.477 2169 H CB 0.558 30.323 29.762 0.005 0.000 1.484 2169 H HN 0.352 nan 8.280 nan 0.000 0.504 2170 K N 1.920 122.378 120.400 0.097 0.000 2.110 2170 K HA 0.690 5.009 4.320 -0.000 0.000 0.263 2170 K C -0.377 176.259 176.600 0.059 0.000 0.975 2170 K CA -0.608 55.715 56.287 0.059 0.000 0.895 2170 K CB 1.879 34.397 32.500 0.029 0.000 1.060 2170 K HN 0.669 nan 8.250 nan 0.000 0.448 2171 A N 2.249 125.095 122.820 0.043 0.000 2.557 2171 A HA 0.766 5.086 4.320 -0.000 0.000 0.292 2171 A C -1.792 175.809 177.584 0.028 0.000 1.139 2171 A CA -0.732 51.327 52.037 0.035 0.000 0.665 2171 A CB 1.176 20.196 19.000 0.034 0.000 1.285 2171 A HN 0.737 nan 8.150 nan 0.000 0.433 2172 I N -1.042 119.544 120.570 0.027 0.000 2.827 2172 I HA 0.761 4.931 4.170 -0.000 0.000 0.298 2172 I C -0.068 176.067 176.117 0.029 0.000 1.235 2172 I CA 0.331 61.647 61.300 0.027 0.000 1.021 2172 I CB 2.240 40.256 38.000 0.027 0.000 1.259 2172 I HN 1.503 nan 8.210 nan 0.000 0.427 2173 G N 3.055 111.876 108.800 0.035 0.000 2.341 2173 G HA2 0.287 4.247 3.960 -0.000 0.000 0.299 2173 G HA3 0.287 4.247 3.960 -0.000 0.000 0.299 2173 G C -1.456 173.475 174.900 0.052 0.000 1.274 2173 G CA -0.532 44.591 45.100 0.038 0.000 0.853 2173 G HN 0.496 nan 8.290 nan 0.000 0.493 2174 T N 0.374 114.960 114.554 0.054 0.000 2.832 2174 T HA 0.535 4.885 4.350 -0.000 0.000 0.296 2174 T C -0.216 174.530 174.700 0.077 0.000 0.968 2174 T CA -0.009 62.135 62.100 0.074 0.000 1.107 2174 T CB 1.309 70.214 68.868 0.062 0.000 0.916 2174 T HN 0.547 nan 8.240 nan 0.000 0.517 2175 V N 5.113 125.095 119.914 0.114 0.000 2.540 2175 V HA 0.440 4.560 4.120 -0.000 0.000 0.302 2175 V C -0.198 175.988 176.094 0.153 0.000 1.035 2175 V CA -0.911 61.449 62.300 0.099 0.000 0.873 2175 V CB 1.681 33.540 31.823 0.061 0.000 0.992 2175 V HN 0.713 nan 8.190 nan 0.000 0.428 2176 L N 5.421 126.704 121.223 0.100 0.000 2.307 2176 L HA 0.585 4.925 4.340 -0.000 0.000 0.282 2176 L C -0.722 176.195 176.870 0.077 0.000 1.051 2176 L CA -0.531 54.368 54.840 0.099 0.000 0.804 2176 L CB 1.393 43.484 42.059 0.054 0.000 1.197 2176 L HN 0.376 nan 8.230 nan 0.000 0.431 2177 I N 2.323 122.947 120.570 0.090 0.000 2.389 2177 I HA 0.748 4.918 4.170 -0.000 0.000 0.288 2177 I C 0.446 176.547 176.117 -0.028 0.000 0.999 2177 I CA -0.090 61.224 61.300 0.024 0.000 1.129 2177 I CB 1.143 39.164 38.000 0.036 0.000 1.288 2177 I HN 0.769 nan 8.210 nan 0.000 0.444 2178 G N 7.567 116.346 108.800 -0.034 0.000 2.489 2178 G HA2 0.421 4.381 3.960 -0.000 0.000 0.305 2178 G HA3 0.421 4.381 3.960 -0.000 0.000 0.305 2178 G C -2.966 171.913 174.900 -0.034 0.000 1.311 2178 G CA -0.420 44.653 45.100 -0.045 0.000 0.813 2178 G HN 0.304 nan 8.290 nan 0.000 0.480 2179 P HA 0.161 nan 4.420 nan 0.000 0.232 2179 P C 0.143 177.433 177.300 -0.017 0.000 1.738 2179 P CA 0.382 63.468 63.100 -0.024 0.000 0.948 2179 P CB -0.233 31.454 31.700 -0.022 0.000 1.943 2180 T N 1.434 115.978 114.554 -0.017 0.000 2.856 2180 T HA 0.313 4.663 4.350 -0.000 0.000 0.292 2180 T C -1.461 173.231 174.700 -0.013 0.000 0.980 2180 T CA -1.871 60.221 62.100 -0.013 0.000 1.091 2180 T CB 0.733 69.594 68.868 -0.011 0.000 0.936 2180 T HN -0.025 nan 8.240 nan 0.000 0.503 2181 P HA 0.237 nan 4.420 nan 0.000 0.230 2181 P C -0.506 176.788 177.300 -0.010 0.000 1.158 2181 P CA 0.268 63.362 63.100 -0.010 0.000 0.769 2181 P CB 0.254 31.948 31.700 -0.009 0.000 0.807 2182 A N -0.603 122.210 122.820 -0.010 0.000 2.486 2182 A HA 0.454 4.774 4.320 -0.000 0.000 0.300 2182 A C -0.759 176.819 177.584 -0.010 0.000 1.048 2182 A CA -0.704 51.327 52.037 -0.010 0.000 0.696 2182 A CB 0.865 19.860 19.000 -0.009 0.000 1.278 2182 A HN -0.209 nan 8.150 nan 0.000 0.405 2183 N N 1.856 120.549 118.700 -0.011 0.000 2.452 2183 N HA 0.333 5.073 4.740 -0.000 0.000 0.266 2183 N C -0.334 175.171 175.510 -0.009 0.000 1.209 2183 N CA 0.473 53.517 53.050 -0.011 0.000 0.929 2183 N CB 0.388 38.868 38.487 -0.012 0.000 1.063 2183 N HN 0.695 nan 8.380 nan 0.000 0.472 2184 I N -0.686 119.880 120.570 -0.007 0.000 2.545 2184 I HA 0.546 4.715 4.170 -0.000 0.000 0.292 2184 I C -0.603 175.512 176.117 -0.004 0.000 1.040 2184 I CA -1.080 60.216 61.300 -0.006 0.000 1.068 2184 I CB 1.491 39.487 38.000 -0.007 0.000 1.251 2184 I HN 0.148 nan 8.210 nan 0.000 0.424 2185 I N 5.346 125.914 120.570 -0.005 0.000 2.304 2185 I HA 0.550 4.720 4.170 -0.000 0.000 0.291 2185 I C 0.906 177.020 176.117 -0.004 0.000 1.018 2185 I CA 0.057 61.355 61.300 -0.003 0.000 1.260 2185 I CB 1.390 39.388 38.000 -0.004 0.000 1.390 2185 I HN 0.828 nan 8.210 nan 0.000 0.475 2186 G N 4.643 113.443 108.800 -0.000 0.000 2.613 2186 G HA2 0.380 4.340 3.960 -0.000 0.000 0.303 2186 G HA3 0.380 4.340 3.960 -0.000 0.000 0.303 2186 G C 0.629 175.529 174.900 -0.001 0.000 1.312 2186 G CA -0.639 44.461 45.100 -0.001 0.000 1.036 2186 G HN 0.607 nan 8.290 nan 0.000 0.513 2187 R N -0.453 120.047 120.500 -0.001 0.000 2.152 2187 R HA -0.142 4.198 4.340 -0.000 0.000 0.232 2187 R C 2.281 178.582 176.300 0.002 0.000 1.117 2187 R CA 1.625 57.724 56.100 -0.002 0.000 0.981 2187 R CB -0.321 29.979 30.300 -0.000 0.000 0.870 2187 R HN 0.796 nan 8.270 nan 0.000 0.451 2188 N N 0.505 119.209 118.700 0.006 0.000 2.223 2188 N HA -0.166 4.574 4.740 -0.000 0.000 0.185 2188 N C 1.550 177.065 175.510 0.010 0.000 1.016 2188 N CA 1.042 54.098 53.050 0.010 0.000 0.863 2188 N CB -0.132 38.364 38.487 0.016 0.000 0.983 2188 N HN 0.198 nan 8.380 nan 0.000 0.429 2189 L N -0.281 120.947 121.223 0.007 0.000 2.316 2189 L HA 0.184 4.524 4.340 -0.000 0.000 0.207 2189 L C 2.170 179.038 176.870 -0.003 0.000 1.070 2189 L CA 0.072 54.916 54.840 0.007 0.000 0.820 2189 L CB -0.241 41.823 42.059 0.009 0.000 0.992 2189 L HN 0.154 nan 8.230 nan 0.000 0.466 2190 L N 0.279 121.496 121.223 -0.009 0.000 2.079 2190 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 2190 L C 2.810 179.665 176.870 -0.025 0.000 1.081 2190 L CA 1.950 56.777 54.840 -0.022 0.000 0.752 2190 L CB -1.087 40.960 42.059 -0.021 0.000 0.896 2190 L HN 0.470 nan 8.230 nan 0.000 0.433 2191 T N -3.855 110.691 114.554 -0.013 0.000 2.833 2191 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 2191 T C 1.816 176.509 174.700 -0.010 0.000 1.054 2191 T CA 0.722 62.815 62.100 -0.011 0.000 1.135 2191 T CB -0.186 68.680 68.868 -0.003 0.000 0.869 2191 T HN 0.240 nan 8.240 nan 0.000 0.466 2192 Q N 1.269 121.067 119.800 -0.004 0.000 2.297 2192 Q HA 0.149 4.489 4.340 -0.000 0.000 0.204 2192 Q C 2.312 178.316 176.000 0.007 0.000 0.962 2192 Q CA 0.937 56.744 55.803 0.006 0.000 0.879 2192 Q CB -0.396 28.352 28.738 0.015 0.000 0.947 2192 Q HN 0.910 nan 8.270 nan 0.000 0.462 2193 I N -4.282 116.274 120.570 -0.023 0.000 3.875 2193 I HA 0.392 4.562 4.170 -0.000 0.000 0.329 2193 I C 0.738 176.777 176.117 -0.131 0.000 1.295 2193 I CA 0.479 61.737 61.300 -0.070 0.000 1.129 2193 I CB 0.002 37.923 38.000 -0.132 0.000 1.008 2193 I HN 0.099 nan 8.210 nan 0.000 0.413 2194 G N 1.651 110.411 108.800 -0.066 0.000 2.176 2194 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.252 2194 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.252 2194 G C 0.184 175.036 174.900 -0.079 0.000 1.024 2194 G CA 0.113 45.178 45.100 -0.058 0.000 0.755 2194 G HN 0.623 nan 8.290 nan 0.000 0.507 2195 C N 2.115 121.366 119.300 -0.081 0.000 2.499 2195 C HA 0.824 5.284 4.460 -0.000 0.000 0.386 2195 C C 1.164 176.132 174.990 -0.036 0.000 1.293 2195 C CA 0.681 59.657 59.018 -0.070 0.000 1.884 2195 C CB -0.416 27.281 27.740 -0.071 0.000 2.509 2195 C HN 1.047 nan 8.230 nan 0.000 0.566 2196 T N 4.549 119.089 114.554 -0.024 0.000 2.916 2196 T HA 0.648 4.998 4.350 -0.000 0.000 0.292 2196 T C -0.730 173.977 174.700 0.011 0.000 1.064 2196 T CA -0.818 61.279 62.100 -0.005 0.000 1.011 2196 T CB 1.051 69.917 68.868 -0.004 0.000 1.152 2196 T HN 0.613 nan 8.240 nan 0.000 0.510 2197 L N 1.598 122.841 121.223 0.033 0.000 2.325 2197 L HA 0.591 4.930 4.340 -0.000 0.000 0.279 2197 L C -0.351 176.584 176.870 0.110 0.000 1.054 2197 L CA -0.772 54.112 54.840 0.073 0.000 0.804 2197 L CB 1.148 43.266 42.059 0.098 0.000 1.200 2197 L HN 0.743 nan 8.230 nan 0.000 0.436 2198 N N 2.657 121.447 118.700 0.151 0.000 2.310 2198 N HA 0.740 5.480 4.740 -0.000 0.000 0.292 2198 N C -1.268 174.399 175.510 0.261 0.000 1.049 2198 N CA -0.495 52.627 53.050 0.120 0.000 0.849 2198 N CB 2.042 40.560 38.487 0.052 0.000 1.532 2198 N HN 0.446 nan 8.380 nan 0.000 0.479 2199 F N 0.000 119.941 119.950 -0.015 0.000 2.286 2199 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 2199 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 2199 F CB 0.000 38.986 39.000 -0.024 0.000 1.145 2199 F HN 0.000 nan 8.300 nan 0.000 0.574