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 1s5l_1_u DATA FIRST_RESID 2030 DATA SEQUENCE AATASTEEEL VNVVDEKLGT AYGEKIDLNN TNIAAFIQYR GLYPTLAKLI DATA SEQUENCE VKNAPYESVE DVLNIPGLTE RQKQILRENL EHFTVTEVET ALVEGGDRYN DATA SEQUENCE NGLYK 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 2030 A HA 0.000 nan 4.320 nan 0.000 0.244 2030 A C 0.000 177.585 177.584 0.002 0.000 1.274 2030 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2030 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2031 A N 0.458 123.279 122.820 0.002 0.000 2.486 2031 A HA 1.019 5.339 4.320 -0.002 0.000 0.277 2031 A C 0.056 177.641 177.584 0.002 0.000 1.282 2031 A CA -0.047 51.992 52.037 0.002 0.000 0.784 2031 A CB 1.119 20.121 19.000 0.002 0.000 1.350 2031 A HN 1.513 nan 8.150 nan 0.000 0.454 2032 T N -2.087 112.468 114.554 0.003 0.000 2.926 2032 T HA 0.559 4.908 4.350 -0.002 0.000 0.289 2032 T C 1.064 175.766 174.700 0.003 0.000 1.054 2032 T CA 0.412 62.514 62.100 0.003 0.000 1.015 2032 T CB 1.433 70.303 68.868 0.003 0.000 1.167 2032 T HN 1.420 nan 8.240 nan 0.000 0.526 2033 A N 1.153 123.975 122.820 0.003 0.000 1.968 2033 A HA 0.102 4.421 4.320 -0.002 0.000 0.217 2033 A C 2.566 180.153 177.584 0.004 0.000 1.169 2033 A CA 2.086 54.126 52.037 0.004 0.000 0.638 2033 A CB -1.140 17.862 19.000 0.004 0.000 0.812 2033 A HN 0.737 nan 8.150 nan 0.000 0.446 2034 S N -0.701 115.001 115.700 0.004 0.000 2.353 2034 S HA -0.152 4.317 4.470 -0.002 0.000 0.222 2034 S C 2.118 176.720 174.600 0.004 0.000 1.035 2034 S CA 2.302 60.505 58.200 0.004 0.000 1.025 2034 S CB -0.510 62.692 63.200 0.004 0.000 0.902 2034 S HN 0.654 nan 8.310 nan 0.000 0.440 2035 T N 2.197 116.753 114.554 0.004 0.000 2.588 2035 T HA -0.082 4.267 4.350 -0.002 0.000 0.261 2035 T C 1.696 176.399 174.700 0.004 0.000 1.069 2035 T CA 1.541 63.644 62.100 0.004 0.000 1.172 2035 T CB -0.646 68.224 68.868 0.003 0.000 0.863 2035 T HN 0.517 nan 8.240 nan 0.000 0.408 2036 E N 0.795 120.998 120.200 0.004 0.000 2.086 2036 E HA -0.223 4.126 4.350 -0.002 0.000 0.205 2036 E C 2.468 179.071 176.600 0.005 0.000 1.027 2036 E CA 1.254 57.657 56.400 0.004 0.000 0.830 2036 E CB -0.167 29.536 29.700 0.004 0.000 0.751 2036 E HN 0.404 nan 8.360 nan 0.000 0.456 2037 E N 0.792 120.995 120.200 0.005 0.000 2.058 2037 E HA -0.205 4.144 4.350 -0.002 0.000 0.194 2037 E C 2.013 178.617 176.600 0.007 0.000 0.997 2037 E CA 1.089 57.493 56.400 0.006 0.000 0.801 2037 E CB -0.255 29.449 29.700 0.006 0.000 0.746 2037 E HN 0.379 nan 8.360 nan 0.000 0.450 2038 E N 0.395 120.599 120.200 0.007 0.000 2.085 2038 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 2038 E C 2.320 178.924 176.600 0.007 0.000 0.994 2038 E CA 0.793 57.197 56.400 0.007 0.000 0.801 2038 E CB -0.099 29.605 29.700 0.006 0.000 0.743 2038 E HN 0.171 nan 8.360 nan 0.000 0.453 2039 L N 0.233 121.460 121.223 0.007 0.000 2.044 2039 L HA -0.103 4.236 4.340 -0.002 0.000 0.205 2039 L C 1.818 178.692 176.870 0.007 0.000 1.075 2039 L CA 0.443 55.287 54.840 0.006 0.000 0.747 2039 L CB -0.092 41.970 42.059 0.005 0.000 0.903 2039 L HN -0.025 nan 8.230 nan 0.000 0.435 2040 V N 1.224 121.143 119.914 0.007 0.000 3.311 2040 V HA -0.128 3.991 4.120 -0.002 0.000 0.280 2040 V C 0.111 176.210 176.094 0.009 0.000 1.203 2040 V CA 0.508 62.812 62.300 0.007 0.000 1.252 2040 V CB -1.997 29.830 31.823 0.006 0.000 1.002 2040 V HN 0.424 nan 8.190 nan 0.000 0.462 2041 N N 0.037 118.743 118.700 0.010 0.000 2.399 2041 N HA 0.360 5.099 4.740 -0.002 0.000 0.284 2041 N C -1.206 174.312 175.510 0.014 0.000 1.025 2041 N CA -0.410 52.647 53.050 0.012 0.000 0.885 2041 N CB 2.159 40.654 38.487 0.012 0.000 1.339 2041 N HN -0.078 nan 8.380 nan 0.000 0.487 2042 V N 4.261 124.184 119.914 0.016 0.000 2.394 2042 V HA 0.195 4.314 4.120 -0.002 0.000 0.282 2042 V C 1.461 177.571 176.094 0.026 0.000 1.031 2042 V CA -0.665 61.646 62.300 0.019 0.000 0.881 2042 V CB 1.362 33.194 31.823 0.017 0.000 0.982 2042 V HN 0.641 nan 8.190 nan 0.000 0.451 2043 V N 3.485 123.415 119.914 0.027 0.000 2.252 2043 V HA -0.245 3.874 4.120 -0.002 0.000 0.249 2043 V C 1.915 178.042 176.094 0.054 0.000 1.056 2043 V CA 2.472 64.793 62.300 0.035 0.000 1.022 2043 V CB -0.418 31.424 31.823 0.031 0.000 0.641 2043 V HN 0.956 nan 8.190 nan 0.000 0.445 2044 D N -1.079 119.355 120.400 0.057 0.000 2.183 2044 D HA -0.102 4.537 4.640 -0.002 0.000 0.203 2044 D C 2.154 178.495 176.300 0.068 0.000 0.969 2044 D CA 0.860 54.909 54.000 0.081 0.000 0.842 2044 D CB -0.118 40.718 40.800 0.059 0.000 0.957 2044 D HN 0.452 nan 8.370 nan 0.000 0.484 2045 E N 1.046 121.270 120.200 0.041 0.000 2.051 2045 E HA -0.129 4.220 4.350 -0.002 0.000 0.192 2045 E C 1.702 178.330 176.600 0.046 0.000 0.991 2045 E CA 1.130 57.548 56.400 0.030 0.000 0.799 2045 E CB 0.012 29.724 29.700 0.019 0.000 0.748 2045 E HN 0.042 nan 8.360 nan 0.000 0.449 2046 K N -0.340 120.090 120.400 0.049 0.000 2.360 2046 K HA -0.016 4.303 4.320 -0.002 0.000 0.201 2046 K C 1.634 178.279 176.600 0.075 0.000 1.046 2046 K CA 0.568 56.886 56.287 0.051 0.000 0.945 2046 K CB -0.024 32.499 32.500 0.038 0.000 0.750 2046 K HN 0.217 nan 8.250 nan 0.000 0.464 2047 L N -0.577 120.716 121.223 0.117 0.000 2.554 2047 L HA 0.032 4.371 4.340 -0.002 0.000 0.226 2047 L C 1.814 178.841 176.870 0.262 0.000 1.137 2047 L CA 0.234 55.182 54.840 0.181 0.000 0.863 2047 L CB -0.074 42.131 42.059 0.244 0.000 0.985 2047 L HN 0.252 nan 8.230 nan 0.000 0.451 2048 G N -0.610 108.288 108.800 0.163 0.000 2.780 2048 G HA2 -0.155 3.805 3.960 -0.002 0.000 0.205 2048 G HA3 -0.155 3.805 3.960 -0.002 0.000 0.205 2048 G C 1.179 176.141 174.900 0.105 0.000 1.158 2048 G CA 1.014 46.176 45.100 0.105 0.000 0.812 2048 G HN 0.294 nan 8.290 nan 0.000 0.521 2049 T N -0.232 114.393 114.554 0.118 0.000 3.056 2049 T HA 0.308 4.658 4.350 -0.002 0.000 0.243 2049 T C 2.571 177.329 174.700 0.096 0.000 0.995 2049 T CA 0.663 62.815 62.100 0.087 0.000 1.091 2049 T CB 0.213 69.116 68.868 0.059 0.000 0.990 2049 T HN 0.264 nan 8.240 nan 0.000 0.464 2050 A N -0.327 122.552 122.820 0.099 0.000 2.132 2050 A HA 0.326 4.645 4.320 -0.002 0.000 0.213 2050 A C 1.549 179.200 177.584 0.112 0.000 1.154 2050 A CA 0.234 52.315 52.037 0.073 0.000 0.753 2050 A CB -0.517 18.496 19.000 0.022 0.000 0.826 2050 A HN 0.510 nan 8.150 nan 0.000 0.469 2051 Y N 0.006 120.325 120.300 0.031 0.000 2.473 2051 Y HA 0.069 4.619 4.550 -0.002 0.000 0.238 2051 Y C 2.635 178.555 175.900 0.034 0.000 1.006 2051 Y CA 0.695 58.813 58.100 0.031 0.000 1.016 2051 Y CB -0.633 37.840 38.460 0.020 0.000 1.034 2051 Y HN 0.321 nan 8.280 nan 0.000 0.476 2052 G N -0.183 108.767 108.800 0.250 0.000 3.625 2052 G HA2 -0.340 3.619 3.960 -0.002 0.000 0.224 2052 G HA3 -0.340 3.619 3.960 -0.002 0.000 0.224 2052 G C 1.115 176.068 174.900 0.089 0.000 1.050 2052 G CA 1.759 46.912 45.100 0.088 0.000 0.666 2052 G HN 0.590 nan 8.290 nan 0.000 0.710 2053 E N -1.038 119.231 120.200 0.115 0.000 2.307 2053 E HA 0.133 4.482 4.350 -0.002 0.000 0.195 2053 E C 0.737 177.408 176.600 0.119 0.000 0.975 2053 E CA 0.400 56.858 56.400 0.097 0.000 0.878 2053 E CB 0.365 30.115 29.700 0.083 0.000 0.845 2053 E HN 0.381 nan 8.360 nan 0.000 0.488 2054 K N 0.036 120.522 120.400 0.143 0.000 2.499 2054 K HA 0.436 4.755 4.320 -0.002 0.000 0.277 2054 K C -0.841 175.866 176.600 0.178 0.000 1.025 2054 K CA -0.766 55.613 56.287 0.153 0.000 0.900 2054 K CB 1.804 34.385 32.500 0.135 0.000 1.494 2054 K HN -0.146 nan 8.250 nan 0.000 0.442 2055 I N 1.718 122.391 120.570 0.172 0.000 2.471 2055 I HA 0.013 4.182 4.170 -0.002 0.000 0.286 2055 I C 0.020 176.260 176.117 0.206 0.000 1.079 2055 I CA -0.141 61.280 61.300 0.202 0.000 1.398 2055 I CB 0.388 38.524 38.000 0.227 0.000 1.403 2055 I HN 0.436 nan 8.210 nan 0.000 0.530 2056 D N 6.737 127.220 120.400 0.139 0.000 2.317 2056 D HA 0.121 4.760 4.640 -0.002 0.000 0.252 2056 D C 0.847 177.204 176.300 0.095 0.000 1.174 2056 D CA -0.041 53.972 54.000 0.023 0.000 0.866 2056 D CB 1.345 41.994 40.800 -0.251 0.000 1.127 2056 D HN 0.459 nan 8.370 nan 0.000 0.467 2057 L N 3.563 124.868 121.223 0.137 0.000 2.465 2057 L HA -0.070 4.269 4.340 -0.002 0.000 0.224 2057 L C 1.519 178.349 176.870 -0.066 0.000 1.145 2057 L CA 0.435 55.365 54.840 0.150 0.000 0.834 2057 L CB -0.105 42.064 42.059 0.182 0.000 0.944 2057 L HN 0.350 nan 8.230 nan 0.000 0.451 2058 N N -0.486 118.147 118.700 -0.112 0.000 2.368 2058 N HA 0.010 4.749 4.740 -0.002 0.000 0.178 2058 N C 0.931 176.370 175.510 -0.118 0.000 1.076 2058 N CA 0.664 53.604 53.050 -0.183 0.000 0.889 2058 N CB 0.251 38.640 38.487 -0.163 0.000 1.040 2058 N HN 0.596 nan 8.380 nan 0.000 0.463 2059 N N -0.431 118.216 118.700 -0.088 0.000 2.430 2059 N HA 0.019 4.758 4.740 -0.002 0.000 0.235 2059 N C -0.254 175.241 175.510 -0.024 0.000 1.108 2059 N CA -0.017 52.998 53.050 -0.058 0.000 0.834 2059 N CB -0.068 38.380 38.487 -0.064 0.000 1.430 2059 N HN -0.235 nan 8.380 nan 0.000 0.463 2060 T N 2.932 117.480 114.554 -0.010 0.000 2.923 2060 T HA -0.052 4.297 4.350 -0.002 0.000 0.304 2060 T C 0.370 175.016 174.700 -0.090 0.000 1.044 2060 T CA 0.059 62.166 62.100 0.012 0.000 1.141 2060 T CB -0.053 68.835 68.868 0.032 0.000 1.023 2060 T HN 0.345 nan 8.240 nan 0.000 0.533 2061 N N 2.760 121.431 118.700 -0.049 0.000 2.344 2061 N HA 0.067 4.806 4.740 -0.002 0.000 0.236 2061 N C 1.184 176.599 175.510 -0.158 0.000 1.279 2061 N CA -0.846 52.175 53.050 -0.047 0.000 0.882 2061 N CB 0.627 39.138 38.487 0.040 0.000 1.110 2061 N HN 0.509 nan 8.380 nan 0.000 0.436 2062 I N 0.535 121.046 120.570 -0.098 0.000 2.151 2062 I HA -0.332 3.837 4.170 -0.002 0.000 0.243 2062 I C 2.517 178.609 176.117 -0.041 0.000 1.080 2062 I CA 1.619 62.835 61.300 -0.141 0.000 1.339 2062 I CB -0.795 37.207 38.000 0.003 0.000 1.039 2062 I HN 0.808 nan 8.210 nan 0.000 0.409 2063 A N 0.695 123.596 122.820 0.136 0.000 2.298 2063 A HA -0.175 4.144 4.320 -0.002 0.000 0.215 2063 A C 2.285 179.898 177.584 0.049 0.000 1.193 2063 A CA 1.732 53.871 52.037 0.169 0.000 0.697 2063 A CB -0.661 18.418 19.000 0.132 0.000 0.774 2063 A HN 0.530 nan 8.150 nan 0.000 0.492 2064 A N -1.674 121.095 122.820 -0.084 0.000 2.123 2064 A HA 0.284 4.603 4.320 -0.002 0.000 0.214 2064 A C 1.695 179.302 177.584 0.037 0.000 1.152 2064 A CA 0.474 52.455 52.037 -0.092 0.000 0.728 2064 A CB -0.470 18.433 19.000 -0.161 0.000 0.814 2064 A HN 0.567 nan 8.150 nan 0.000 0.464 2065 F N -0.258 119.784 119.950 0.154 0.000 2.558 2065 F HA 0.054 4.581 4.527 -0.001 0.000 0.298 2065 F C 1.774 177.675 175.800 0.170 0.000 1.119 2065 F CA 0.117 58.235 58.000 0.197 0.000 1.451 2065 F CB -0.110 39.027 39.000 0.229 0.000 1.091 2065 F HN 0.139 nan 8.300 nan 0.000 0.563 2066 I N 0.725 121.473 120.570 0.297 0.000 2.700 2066 I HA -0.276 3.893 4.170 -0.002 0.000 0.261 2066 I C 2.003 178.093 176.117 -0.045 0.000 1.219 2066 I CA 1.078 62.450 61.300 0.119 0.000 1.463 2066 I CB -0.551 37.436 38.000 -0.022 0.000 1.092 2066 I HN 0.315 nan 8.210 nan 0.000 0.452 2067 Q N 0.137 119.818 119.800 -0.198 0.000 2.466 2067 Q HA 0.015 4.354 4.340 -0.002 0.000 0.210 2067 Q C -0.351 175.183 176.000 -0.777 0.000 0.961 2067 Q CA 0.520 56.027 55.803 -0.493 0.000 0.953 2067 Q CB -0.205 28.145 28.738 -0.647 0.000 1.011 2067 Q HN 0.462 nan 8.270 nan 0.000 0.516 2068 Y N -0.023 120.279 120.300 0.003 0.000 2.576 2068 Y HA 0.432 4.981 4.550 -0.001 0.000 0.346 2068 Y C -0.133 175.783 175.900 0.027 0.000 1.018 2068 Y CA -1.688 56.398 58.100 -0.024 0.000 1.050 2068 Y CB 1.483 39.915 38.460 -0.048 0.000 1.280 2068 Y HN -0.156 nan 8.280 nan 0.000 0.474 2069 R N 0.931 121.559 120.500 0.214 0.000 2.458 2069 R HA 0.182 4.522 4.340 -0.002 0.000 0.303 2069 R C 0.720 177.101 176.300 0.134 0.000 1.013 2069 R CA 0.709 56.890 56.100 0.135 0.000 1.026 2069 R CB -0.095 30.269 30.300 0.107 0.000 0.948 2069 R HN 0.992 nan 8.270 nan 0.000 0.417 2070 G N 3.070 111.941 108.800 0.118 0.000 2.424 2070 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.294 2070 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.294 2070 G C 0.245 175.220 174.900 0.125 0.000 0.939 2070 G CA 0.377 45.547 45.100 0.116 0.000 1.143 2070 G HN 0.556 nan 8.290 nan 0.000 0.507 2071 L N -1.218 120.105 121.223 0.167 0.000 2.717 2071 L HA 0.404 4.743 4.340 -0.002 0.000 0.239 2071 L C 1.995 178.945 176.870 0.134 0.000 1.086 2071 L CA 0.568 55.483 54.840 0.126 0.000 0.897 2071 L CB -0.359 41.796 42.059 0.159 0.000 1.214 2071 L HN 0.409 nan 8.230 nan 0.000 0.508 2072 Y N 1.751 122.125 120.300 0.123 0.000 2.285 2072 Y HA -0.133 4.416 4.550 -0.002 0.000 0.227 2072 Y C -0.587 175.391 175.900 0.130 0.000 1.003 2072 Y CA 1.971 60.171 58.100 0.166 0.000 1.003 2072 Y CB -1.725 36.823 38.460 0.146 0.000 0.994 2072 Y HN 0.068 nan 8.280 nan 0.000 0.500 2073 P HA -0.309 nan 4.420 nan 0.000 0.217 2073 P C 1.375 178.583 177.300 -0.154 0.000 0.937 2073 P CA 3.620 66.663 63.100 -0.096 0.000 1.028 2073 P CB -0.375 31.422 31.700 0.162 0.000 0.735 2074 T N -1.889 112.634 114.554 -0.051 0.000 3.010 2074 T HA 0.132 4.481 4.350 -0.002 0.000 0.252 2074 T C 1.755 176.425 174.700 -0.051 0.000 1.047 2074 T CA 0.532 62.604 62.100 -0.047 0.000 1.140 2074 T CB -0.555 68.303 68.868 -0.016 0.000 0.885 2074 T HN -0.014 nan 8.240 nan 0.000 0.464 2075 L N 1.069 122.259 121.223 -0.055 0.000 2.109 2075 L HA 0.090 4.429 4.340 -0.002 0.000 0.207 2075 L C 3.018 179.832 176.870 -0.093 0.000 1.086 2075 L CA 0.929 55.724 54.840 -0.075 0.000 0.760 2075 L CB -0.626 41.378 42.059 -0.091 0.000 0.910 2075 L HN 0.209 nan 8.230 nan 0.000 0.437 2076 A N 0.586 123.352 122.820 -0.091 0.000 1.883 2076 A HA -0.284 4.035 4.320 -0.002 0.000 0.217 2076 A C 2.407 180.066 177.584 0.126 0.000 1.186 2076 A CA 2.171 54.269 52.037 0.103 0.000 0.624 2076 A CB -0.532 18.631 19.000 0.271 0.000 0.822 2076 A HN 0.380 nan 8.150 nan 0.000 0.444 2077 K N -0.297 120.095 120.400 -0.013 0.000 2.044 2077 K HA -0.150 4.169 4.320 -0.002 0.000 0.210 2077 K C 1.859 178.472 176.600 0.022 0.000 1.049 2077 K CA 1.829 58.104 56.287 -0.020 0.000 0.927 2077 K CB -0.335 32.131 32.500 -0.056 0.000 0.713 2077 K HN 0.487 nan 8.250 nan 0.000 0.443 2078 L N 0.621 121.856 121.223 0.020 0.000 2.095 2078 L HA -0.076 4.263 4.340 -0.002 0.000 0.204 2078 L C 2.466 179.391 176.870 0.093 0.000 1.080 2078 L CA 0.700 55.561 54.840 0.036 0.000 0.759 2078 L CB -0.306 41.758 42.059 0.008 0.000 0.914 2078 L HN 0.189 nan 8.230 nan 0.000 0.439 2079 I N -0.549 120.085 120.570 0.107 0.000 2.264 2079 I HA -0.286 3.883 4.170 -0.002 0.000 0.248 2079 I C 2.424 178.663 176.117 0.202 0.000 1.111 2079 I CA 1.154 62.578 61.300 0.207 0.000 1.382 2079 I CB -0.332 37.764 38.000 0.160 0.000 1.060 2079 I HN 0.050 nan 8.210 nan 0.000 0.418 2080 V N 0.676 120.697 119.914 0.179 0.000 2.427 2080 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 2080 V C 2.386 178.506 176.094 0.042 0.000 1.051 2080 V CA 1.752 64.111 62.300 0.097 0.000 1.048 2080 V CB -0.583 31.291 31.823 0.085 0.000 0.666 2080 V HN 0.395 nan 8.190 nan 0.000 0.456 2081 K N -0.167 120.268 120.400 0.058 0.000 2.418 2081 K HA 0.002 4.321 4.320 -0.002 0.000 0.195 2081 K C 1.380 178.019 176.600 0.066 0.000 1.035 2081 K CA 0.555 56.868 56.287 0.042 0.000 1.003 2081 K CB 0.064 32.581 32.500 0.028 0.000 0.793 2081 K HN 0.420 nan 8.250 nan 0.000 0.494 2082 N N 0.514 119.292 118.700 0.130 0.000 2.230 2082 N HA 0.076 4.815 4.740 -0.002 0.000 0.202 2082 N C -0.268 175.429 175.510 0.311 0.000 1.119 2082 N CA 0.031 53.199 53.050 0.197 0.000 0.851 2082 N CB 0.911 39.516 38.487 0.197 0.000 0.990 2082 N HN 0.114 nan 8.380 nan 0.000 0.497 2083 A N 2.456 125.318 122.820 0.069 0.000 2.386 2083 A HA 0.349 4.668 4.320 -0.002 0.000 0.246 2083 A C -1.718 175.847 177.584 -0.031 0.000 1.089 2083 A CA -0.592 51.319 52.037 -0.210 0.000 0.790 2083 A CB -0.301 18.466 19.000 -0.387 0.000 1.042 2083 A HN 0.047 nan 8.150 nan 0.000 0.497 2084 P HA 0.442 nan 4.420 nan 0.000 0.281 2084 P C -1.378 176.000 177.300 0.130 0.000 1.264 2084 P CA -0.118 62.907 63.100 -0.126 0.000 0.824 2084 P CB 0.623 32.286 31.700 -0.061 0.000 1.092 2085 Y N -1.125 119.173 120.300 -0.002 0.000 2.509 2085 Y HA 0.254 4.804 4.550 -0.001 0.000 0.341 2085 Y C 1.728 177.621 175.900 -0.011 0.000 1.038 2085 Y CA -0.745 57.348 58.100 -0.012 0.000 1.089 2085 Y CB 2.576 41.024 38.460 -0.019 0.000 1.241 2085 Y HN 0.425 nan 8.280 nan 0.000 0.468 2086 E N 0.719 121.009 120.200 0.151 0.000 2.415 2086 E HA 0.051 4.400 4.350 -0.002 0.000 0.197 2086 E C -0.334 176.300 176.600 0.057 0.000 1.007 2086 E CA 0.207 56.652 56.400 0.074 0.000 0.890 2086 E CB 0.595 30.320 29.700 0.042 0.000 0.891 2086 E HN 0.374 nan 8.360 nan 0.000 0.496 2087 S N -0.862 114.875 115.700 0.061 0.000 2.566 2087 S HA 0.166 4.635 4.470 -0.002 0.000 0.273 2087 S C 0.751 175.370 174.600 0.032 0.000 1.157 2087 S CA -0.682 57.539 58.200 0.034 0.000 0.938 2087 S CB 1.561 64.763 63.200 0.003 0.000 1.087 2087 S HN 0.014 nan 8.310 nan 0.000 0.474 2088 V N 4.937 124.877 119.914 0.044 0.000 2.357 2088 V HA -0.276 3.843 4.120 -0.002 0.000 0.257 2088 V C 2.241 178.289 176.094 -0.076 0.000 1.082 2088 V CA 2.672 64.988 62.300 0.027 0.000 1.078 2088 V CB -1.029 30.822 31.823 0.048 0.000 0.663 2088 V HN 0.929 nan 8.190 nan 0.000 0.455 2089 E N -0.233 119.920 120.200 -0.078 0.000 2.204 2089 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 2089 E C 1.765 178.264 176.600 -0.168 0.000 0.989 2089 E CA 1.032 57.361 56.400 -0.119 0.000 0.824 2089 E CB -0.352 29.299 29.700 -0.081 0.000 0.756 2089 E HN 0.635 nan 8.360 nan 0.000 0.477 2090 D N 1.048 121.341 120.400 -0.178 0.000 2.354 2090 D HA -0.119 4.521 4.640 -0.002 0.000 0.216 2090 D C 1.894 177.931 176.300 -0.439 0.000 0.970 2090 D CA 0.513 54.355 54.000 -0.264 0.000 0.905 2090 D CB 0.170 40.823 40.800 -0.245 0.000 0.903 2090 D HN 0.060 nan 8.370 nan 0.000 0.508 2091 V N 1.406 121.044 119.914 -0.460 0.000 2.252 2091 V HA -0.282 3.837 4.120 -0.002 0.000 0.249 2091 V C 2.660 178.554 176.094 -0.334 0.000 1.056 2091 V CA 1.287 63.291 62.300 -0.493 0.000 1.022 2091 V CB -0.566 31.040 31.823 -0.363 0.000 0.641 2091 V HN 0.275 nan 8.190 nan 0.000 0.445 2092 L N 0.786 121.859 121.223 -0.251 0.000 2.211 2092 L HA -0.242 4.097 4.340 -0.002 0.000 0.216 2092 L C 2.005 178.781 176.870 -0.156 0.000 1.092 2092 L CA 1.501 56.235 54.840 -0.176 0.000 0.767 2092 L CB -0.857 41.116 42.059 -0.143 0.000 0.894 2092 L HN 0.483 nan 8.230 nan 0.000 0.437 2093 N N 0.049 118.639 118.700 -0.183 0.000 2.461 2093 N HA 0.143 4.882 4.740 -0.002 0.000 0.188 2093 N C 0.721 176.151 175.510 -0.133 0.000 1.134 2093 N CA 0.251 53.214 53.050 -0.145 0.000 0.878 2093 N CB 0.080 38.482 38.487 -0.141 0.000 0.972 2093 N HN 0.308 nan 8.380 nan 0.000 0.456 2094 I N 3.294 123.770 120.570 -0.157 0.000 2.880 2094 I HA -0.043 4.126 4.170 -0.002 0.000 0.296 2094 I C -1.711 174.362 176.117 -0.074 0.000 1.220 2094 I CA -0.841 60.394 61.300 -0.109 0.000 1.435 2094 I CB 0.201 38.143 38.000 -0.096 0.000 1.339 2094 I HN -0.107 nan 8.210 nan 0.000 0.583 2095 P HA 0.148 nan 4.420 nan 0.000 0.279 2095 P C 0.527 177.808 177.300 -0.031 0.000 1.252 2095 P CA 0.026 63.103 63.100 -0.039 0.000 0.811 2095 P CB 1.246 32.928 31.700 -0.030 0.000 1.035 2096 G N 0.429 109.212 108.800 -0.028 0.000 2.189 2096 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.267 2096 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.267 2096 G C 0.268 175.153 174.900 -0.025 0.000 0.975 2096 G CA 0.111 45.197 45.100 -0.023 0.000 0.644 2096 G HN 0.467 nan 8.290 nan 0.000 0.537 2097 L N 1.207 122.410 121.223 -0.033 0.000 2.479 2097 L HA 0.418 4.757 4.340 -0.002 0.000 0.270 2097 L C 1.583 178.436 176.870 -0.029 0.000 1.236 2097 L CA 0.653 55.472 54.840 -0.035 0.000 0.823 2097 L CB 0.157 42.187 42.059 -0.048 0.000 1.098 2097 L HN 0.445 nan 8.230 nan 0.000 0.500 2098 T N -2.949 111.590 114.554 -0.026 0.000 2.936 2098 T HA 0.243 4.592 4.350 -0.002 0.000 0.282 2098 T C 0.789 175.475 174.700 -0.023 0.000 1.003 2098 T CA -0.927 61.161 62.100 -0.020 0.000 1.005 2098 T CB 1.784 70.643 68.868 -0.013 0.000 1.097 2098 T HN 0.453 nan 8.240 nan 0.000 0.532 2099 E N 0.704 120.893 120.200 -0.018 0.000 2.023 2099 E HA -0.128 4.221 4.350 -0.002 0.000 0.196 2099 E C 2.149 178.738 176.600 -0.018 0.000 1.003 2099 E CA 1.201 57.589 56.400 -0.019 0.000 0.809 2099 E CB -0.547 29.145 29.700 -0.015 0.000 0.755 2099 E HN 0.664 nan 8.360 nan 0.000 0.449 2100 R N 1.389 121.882 120.500 -0.012 0.000 2.091 2100 R HA -0.132 4.207 4.340 -0.002 0.000 0.238 2100 R C 2.237 178.530 176.300 -0.011 0.000 1.136 2100 R CA 1.817 57.912 56.100 -0.008 0.000 0.959 2100 R CB -0.621 29.678 30.300 -0.001 0.000 0.856 2100 R HN 0.246 nan 8.270 nan 0.000 0.437 2101 Q N 0.204 119.995 119.800 -0.016 0.000 2.047 2101 Q HA -0.277 4.062 4.340 -0.002 0.000 0.211 2101 Q C 1.995 177.974 176.000 -0.035 0.000 1.005 2101 Q CA 2.667 58.456 55.803 -0.023 0.000 0.866 2101 Q CB -0.211 28.508 28.738 -0.031 0.000 0.938 2101 Q HN 0.403 nan 8.270 nan 0.000 0.414 2102 K N 0.449 120.824 120.400 -0.042 0.000 2.020 2102 K HA -0.242 4.078 4.320 -0.002 0.000 0.212 2102 K C 2.163 178.738 176.600 -0.042 0.000 1.050 2102 K CA 1.660 57.915 56.287 -0.054 0.000 0.929 2102 K CB -0.305 32.163 32.500 -0.052 0.000 0.714 2102 K HN 0.284 nan 8.250 nan 0.000 0.443 2103 Q N 0.575 120.359 119.800 -0.027 0.000 2.156 2103 Q HA -0.206 4.133 4.340 -0.002 0.000 0.211 2103 Q C 2.165 178.161 176.000 -0.006 0.000 0.995 2103 Q CA 1.807 57.601 55.803 -0.016 0.000 0.877 2103 Q CB -0.313 28.420 28.738 -0.008 0.000 0.920 2103 Q HN 0.419 nan 8.270 nan 0.000 0.416 2104 I N 0.004 120.574 120.570 0.000 0.000 2.353 2104 I HA -0.233 3.936 4.170 -0.002 0.000 0.248 2104 I C 2.073 178.207 176.117 0.029 0.000 1.119 2104 I CA 0.696 62.009 61.300 0.022 0.000 1.417 2104 I CB -0.362 37.657 38.000 0.032 0.000 1.078 2104 I HN 0.200 nan 8.210 nan 0.000 0.421 2105 L N 0.742 121.959 121.223 -0.011 0.000 2.079 2105 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 2105 L C 2.861 179.712 176.870 -0.031 0.000 1.081 2105 L CA 1.559 56.370 54.840 -0.048 0.000 0.752 2105 L CB -0.652 41.324 42.059 -0.138 0.000 0.896 2105 L HN 0.237 nan 8.230 nan 0.000 0.433 2106 R N 0.170 120.649 120.500 -0.034 0.000 2.073 2106 R HA -0.168 4.171 4.340 -0.002 0.000 0.234 2106 R C 2.164 178.460 176.300 -0.005 0.000 1.134 2106 R CA 1.502 57.584 56.100 -0.031 0.000 0.952 2106 R CB -0.382 29.899 30.300 -0.033 0.000 0.850 2106 R HN 0.469 nan 8.270 nan 0.000 0.433 2107 E N 0.517 120.725 120.200 0.013 0.000 2.085 2107 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 2107 E C 1.620 178.229 176.600 0.015 0.000 0.994 2107 E CA 1.108 57.517 56.400 0.016 0.000 0.801 2107 E CB -0.118 29.605 29.700 0.039 0.000 0.743 2107 E HN 0.394 nan 8.360 nan 0.000 0.453 2108 N N 0.607 119.369 118.700 0.104 0.000 2.415 2108 N HA -0.051 4.688 4.740 -0.002 0.000 0.176 2108 N C 1.901 177.628 175.510 0.361 0.000 1.042 2108 N CA 0.167 53.334 53.050 0.193 0.000 0.902 2108 N CB -0.046 38.600 38.487 0.265 0.000 0.986 2108 N HN 0.043 nan 8.380 nan 0.000 0.447 2109 L N 2.480 123.902 121.223 0.332 0.000 2.113 2109 L HA -0.271 4.068 4.340 -0.002 0.000 0.221 2109 L C 2.269 179.310 176.870 0.285 0.000 1.084 2109 L CA 1.763 56.753 54.840 0.249 0.000 0.787 2109 L CB -0.487 41.562 42.059 -0.017 0.000 0.893 2109 L HN 0.273 nan 8.230 nan 0.000 0.440 2110 E N -1.917 118.263 120.200 -0.033 0.000 2.331 2110 E HA -0.250 4.099 4.350 -0.002 0.000 0.199 2110 E C 1.345 177.775 176.600 -0.283 0.000 1.008 2110 E CA 1.184 57.462 56.400 -0.203 0.000 0.843 2110 E CB -0.073 29.412 29.700 -0.359 0.000 0.761 2110 E HN 0.711 nan 8.360 nan 0.000 0.507 2111 H N -1.303 117.714 119.070 -0.089 0.000 2.575 2111 H HA 0.114 4.669 4.556 -0.002 0.000 0.267 2111 H C 0.100 175.284 175.328 -0.240 0.000 0.966 2111 H CA 0.093 55.969 56.048 -0.285 0.000 1.165 2111 H CB 0.028 29.326 29.762 -0.773 0.000 1.433 2111 H HN 0.059 nan 8.280 nan 0.000 0.544 2112 F N 0.827 120.822 119.950 0.076 0.000 2.348 2112 F HA 0.459 4.985 4.527 -0.002 0.000 0.308 2112 F C 0.913 176.764 175.800 0.085 0.000 1.175 2112 F CA -0.149 57.919 58.000 0.113 0.000 1.080 2112 F CB 0.941 40.002 39.000 0.100 0.000 1.341 2112 F HN -0.275 nan 8.300 nan 0.000 0.518 2113 T N -0.174 114.565 114.554 0.308 0.000 2.775 2113 T HA 0.551 4.900 4.350 -0.002 0.000 0.320 2113 T C -1.657 173.120 174.700 0.130 0.000 1.597 2113 T CA -0.621 61.579 62.100 0.168 0.000 1.022 2113 T CB 1.849 70.787 68.868 0.117 0.000 1.485 2113 T HN 0.346 nan 8.240 nan 0.000 0.494 2114 V N 1.313 121.271 119.914 0.074 0.000 2.962 2114 V HA 0.934 5.053 4.120 -0.002 0.000 0.313 2114 V C -0.547 175.546 176.094 -0.001 0.000 1.099 2114 V CA -0.511 61.813 62.300 0.040 0.000 0.971 2114 V CB 2.500 34.362 31.823 0.065 0.000 1.028 2114 V HN 1.078 nan 8.190 nan 0.000 0.430 2115 T N 0.963 115.497 114.554 -0.035 0.000 2.840 2115 T HA 0.288 4.637 4.350 -0.002 0.000 0.317 2115 T C -1.103 173.566 174.700 -0.052 0.000 1.401 2115 T CA -0.774 61.297 62.100 -0.048 0.000 1.028 2115 T CB 1.904 70.719 68.868 -0.089 0.000 1.317 2115 T HN 0.623 nan 8.240 nan 0.000 0.495 2116 E N 1.325 121.503 120.200 -0.038 0.000 2.481 2116 E HA 0.087 4.436 4.350 -0.002 0.000 0.263 2116 E C 0.125 176.697 176.600 -0.047 0.000 0.992 2116 E CA 0.157 56.538 56.400 -0.032 0.000 0.938 2116 E CB 0.547 30.235 29.700 -0.019 0.000 0.933 2116 E HN 0.359 nan 8.360 nan 0.000 0.453 2117 V N 2.970 122.859 119.914 -0.041 0.000 2.673 2117 V HA -0.115 4.004 4.120 -0.002 0.000 0.303 2117 V C 0.665 176.739 176.094 -0.033 0.000 1.046 2117 V CA 0.512 62.785 62.300 -0.045 0.000 1.126 2117 V CB 0.684 32.485 31.823 -0.036 0.000 0.934 2117 V HN 0.514 nan 8.190 nan 0.000 0.487 2118 E N 3.343 123.523 120.200 -0.033 0.000 2.073 2118 E HA 0.298 4.647 4.350 -0.002 0.000 0.269 2118 E C 1.042 177.641 176.600 -0.003 0.000 0.917 2118 E CA -0.070 56.322 56.400 -0.013 0.000 0.757 2118 E CB 1.187 30.884 29.700 -0.005 0.000 1.111 2118 E HN 0.747 nan 8.360 nan 0.000 0.410 2119 T N 2.954 117.507 114.554 -0.000 0.000 2.616 2119 T HA -0.375 3.974 4.350 -0.002 0.000 0.261 2119 T C 1.506 176.210 174.700 0.008 0.000 1.105 2119 T CA 2.481 64.583 62.100 0.003 0.000 1.159 2119 T CB -0.367 68.504 68.868 0.005 0.000 0.856 2119 T HN 0.628 nan 8.240 nan 0.000 0.449 2120 A N 1.330 124.158 122.820 0.014 0.000 1.844 2120 A HA -0.071 4.248 4.320 -0.002 0.000 0.214 2120 A C 2.302 179.900 177.584 0.022 0.000 1.217 2120 A CA 1.940 53.989 52.037 0.020 0.000 0.644 2120 A CB -1.239 17.776 19.000 0.026 0.000 0.850 2120 A HN 0.515 nan 8.150 nan 0.000 0.456 2121 L N -0.459 120.784 121.223 0.032 0.000 2.256 2121 L HA -0.284 4.055 4.340 -0.002 0.000 0.218 2121 L C 2.327 179.210 176.870 0.022 0.000 1.089 2121 L CA 1.502 56.365 54.840 0.038 0.000 0.777 2121 L CB -0.759 41.333 42.059 0.055 0.000 0.890 2121 L HN 0.352 nan 8.230 nan 0.000 0.439 2122 V N -1.919 118.001 119.914 0.011 0.000 2.500 2122 V HA -0.061 4.058 4.120 -0.002 0.000 0.243 2122 V C 1.577 177.674 176.094 0.005 0.000 1.039 2122 V CA 0.947 63.249 62.300 0.002 0.000 1.053 2122 V CB -0.270 31.548 31.823 -0.009 0.000 0.695 2122 V HN 0.287 nan 8.190 nan 0.000 0.463 2123 E N 1.512 121.717 120.200 0.007 0.000 2.424 2123 E HA 0.262 4.611 4.350 -0.002 0.000 0.237 2123 E C 0.693 177.301 176.600 0.013 0.000 1.381 2123 E CA 0.320 56.725 56.400 0.008 0.000 1.587 2123 E CB 0.064 29.768 29.700 0.007 0.000 1.398 2123 E HN 0.542 nan 8.360 nan 0.000 0.439 2124 G N -0.232 108.578 108.800 0.017 0.000 3.982 2124 G HA2 0.321 4.280 3.960 -0.002 0.000 0.274 2124 G HA3 0.321 4.280 3.960 -0.002 0.000 0.274 2124 G C 0.425 175.343 174.900 0.030 0.000 1.847 2124 G CA -0.231 44.882 45.100 0.022 0.000 0.608 2124 G HN 0.201 nan 8.290 nan 0.000 0.407 2125 G N 2.490 111.307 108.800 0.028 0.000 2.144 2125 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.251 2125 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.251 2125 G C 0.985 175.913 174.900 0.046 0.000 0.780 2125 G CA 0.623 45.744 45.100 0.035 0.000 1.183 2125 G HN 0.956 nan 8.290 nan 0.000 0.345 2126 D N 1.467 121.884 120.400 0.028 0.000 2.221 2126 D HA -0.225 4.414 4.640 -0.002 0.000 0.204 2126 D C 2.190 178.517 176.300 0.045 0.000 0.982 2126 D CA 1.472 55.490 54.000 0.030 0.000 0.857 2126 D CB -0.192 40.612 40.800 0.007 0.000 0.934 2126 D HN 0.756 nan 8.370 nan 0.000 0.475 2127 R N -1.090 119.436 120.500 0.043 0.000 2.073 2127 R HA -0.112 4.227 4.340 -0.002 0.000 0.229 2127 R C 1.173 177.647 176.300 0.289 0.000 1.120 2127 R CA 0.901 57.039 56.100 0.063 0.000 0.967 2127 R CB -0.572 29.688 30.300 -0.067 0.000 0.862 2127 R HN 0.174 nan 8.270 nan 0.000 0.436 2128 Y N 0.043 120.353 120.300 0.016 0.000 2.432 2128 Y HA 0.220 4.769 4.550 -0.001 0.000 0.252 2128 Y C 1.377 177.286 175.900 0.016 0.000 1.097 2128 Y CA -1.208 56.906 58.100 0.022 0.000 1.250 2128 Y CB -0.076 38.401 38.460 0.028 0.000 1.245 2128 Y HN 0.066 nan 8.280 nan 0.000 0.522 2129 N N 0.837 119.629 118.700 0.152 0.000 2.094 2129 N HA -0.161 4.578 4.740 -0.002 0.000 0.191 2129 N C 0.183 175.714 175.510 0.035 0.000 1.023 2129 N CA 0.904 53.998 53.050 0.073 0.000 0.857 2129 N CB -0.170 38.353 38.487 0.059 0.000 1.013 2129 N HN 0.063 nan 8.380 nan 0.000 0.426 2130 N N 1.345 120.070 118.700 0.041 0.000 2.418 2130 N HA 0.017 4.756 4.740 -0.002 0.000 0.277 2130 N C -0.081 175.422 175.510 -0.011 0.000 1.317 2130 N CA 0.560 53.621 53.050 0.017 0.000 0.922 2130 N CB 0.020 38.524 38.487 0.028 0.000 1.194 2130 N HN 0.303 nan 8.380 nan 0.000 0.485 2131 G N 3.165 111.955 108.800 -0.017 0.000 2.939 2131 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.321 2131 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.321 2131 G C 0.743 175.620 174.900 -0.040 0.000 0.238 2131 G CA -0.171 44.909 45.100 -0.034 0.000 1.216 2131 G HN 0.654 nan 8.290 nan 0.000 0.236 2132 L N 3.884 125.051 121.223 -0.092 0.000 2.451 2132 L HA 0.082 4.421 4.340 -0.002 0.000 0.272 2132 L C 1.614 178.453 176.870 -0.052 0.000 1.258 2132 L CA -0.679 54.094 54.840 -0.111 0.000 1.132 2132 L CB -0.743 41.210 42.059 -0.177 0.000 1.361 2132 L HN 0.647 nan 8.230 nan 0.000 0.438 2133 Y N 3.346 123.593 120.300 -0.089 0.000 2.108 2133 Y HA -0.386 4.163 4.550 -0.001 0.000 0.274 2133 Y C 1.742 177.604 175.900 -0.063 0.000 1.229 2133 Y CA 2.332 60.390 58.100 -0.069 0.000 1.129 2133 Y CB 0.002 38.423 38.460 -0.064 0.000 0.946 2133 Y HN 0.736 nan 8.280 nan 0.000 0.509 2134 K N 0.000 120.449 120.400 0.082 0.000 2.780 2134 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 2134 K CA 0.000 56.308 56.287 0.035 0.000 0.838 2134 K CB 0.000 32.458 32.500 -0.071 0.000 1.064 2134 K HN 0.000 nan 8.250 nan 0.000 0.543