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 1f38_1_B DATA FIRST_RESID 2102 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV 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 2102 I HA 0.000 nan 4.170 nan 0.000 0.288 2102 I C 0.000 176.193 176.117 0.126 0.000 1.063 2102 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 2102 I CB 0.000 37.870 38.000 -0.218 0.000 1.214 2103 P HA 0.255 nan 4.420 nan 0.000 0.276 2103 P C -0.216 177.242 177.300 0.262 0.000 1.244 2103 P CA -0.151 63.030 63.100 0.136 0.000 0.801 2103 P CB 1.189 32.937 31.700 0.080 0.000 1.006 2104 D N 0.708 121.217 120.400 0.182 0.000 2.158 2104 D HA -0.206 4.434 4.640 0.000 0.000 0.197 2104 D C 1.236 177.679 176.300 0.238 0.000 0.995 2104 D CA 1.763 55.862 54.000 0.166 0.000 0.846 2104 D CB -0.490 40.329 40.800 0.032 0.000 0.941 2104 D HN 0.565 nan 8.370 nan 0.000 0.456 2105 D N 0.339 120.839 120.400 0.167 0.000 2.317 2105 D HA -0.116 4.524 4.640 0.000 0.000 0.211 2105 D C 0.871 177.260 176.300 0.147 0.000 0.966 2105 D CA 0.527 54.607 54.000 0.133 0.000 0.876 2105 D CB -0.664 40.183 40.800 0.078 0.000 0.927 2105 D HN 0.210 nan 8.370 nan 0.000 0.519 2106 E N -1.008 119.291 120.200 0.165 0.000 2.368 2106 E HA 0.170 4.520 4.350 0.000 0.000 0.188 2106 E C -0.694 175.918 176.600 0.019 0.000 1.061 2106 E CA -0.302 56.148 56.400 0.084 0.000 0.933 2106 E CB -0.023 29.717 29.700 0.066 0.000 1.091 2106 E HN 0.230 nan 8.360 nan 0.000 0.458 2107 F N 0.238 120.246 119.950 0.097 0.000 2.522 2107 F HA 0.419 4.946 4.527 0.000 0.000 0.324 2107 F C 0.231 176.067 175.800 0.061 0.000 1.077 2107 F CA -1.001 57.055 58.000 0.094 0.000 0.944 2107 F CB 1.220 40.245 39.000 0.042 0.000 1.175 2107 F HN -0.175 nan 8.300 nan 0.000 0.468 2108 I N 3.278 123.992 120.570 0.239 0.000 2.325 2108 I HA 0.225 4.395 4.170 0.000 0.000 0.291 2108 I C -0.289 175.913 176.117 0.141 0.000 1.019 2108 I CA -0.360 61.023 61.300 0.138 0.000 1.302 2108 I CB 0.920 38.972 38.000 0.086 0.000 1.401 2108 I HN 0.496 nan 8.210 nan 0.000 0.485 2109 K N 4.901 125.359 120.400 0.097 0.000 2.106 2109 K HA 0.413 4.733 4.320 0.000 0.000 0.246 2109 K C -0.339 176.289 176.600 0.047 0.000 0.987 2109 K CA -0.758 55.570 56.287 0.067 0.000 0.904 2109 K CB 0.989 33.519 32.500 0.050 0.000 1.071 2109 K HN 0.462 nan 8.250 nan 0.000 0.453 2110 N N 1.299 120.020 118.700 0.034 0.000 2.336 2110 N HA 0.250 4.990 4.740 0.000 0.000 0.290 2110 N C -2.458 173.062 175.510 0.017 0.000 1.058 2110 N CA -1.855 51.210 53.050 0.025 0.000 0.865 2110 N CB 1.959 40.462 38.487 0.026 0.000 1.581 2110 N HN 0.135 nan 8.380 nan 0.000 0.480 2111 P HA -0.120 nan 4.420 nan 0.000 0.215 2111 P C 1.226 178.530 177.300 0.007 0.000 1.157 2111 P CA 1.609 64.715 63.100 0.010 0.000 0.868 2111 P CB 0.217 31.922 31.700 0.009 0.000 0.788 2112 S N -1.875 113.830 115.700 0.008 0.000 2.481 2112 S HA 0.006 4.476 4.470 0.000 0.000 0.231 2112 S C 0.809 175.413 174.600 0.006 0.000 0.996 2112 S CA 0.270 58.474 58.200 0.007 0.000 0.942 2112 S CB -0.921 62.283 63.200 0.008 0.000 0.768 2112 S HN -0.112 nan 8.310 nan 0.000 0.520 2113 V N 4.778 124.696 119.914 0.007 0.000 2.398 2113 V HA 0.439 4.559 4.120 0.000 0.000 0.286 2113 V C -2.130 173.962 176.094 -0.003 0.000 1.026 2113 V CA -2.149 60.154 62.300 0.005 0.000 0.868 2113 V CB 1.380 33.210 31.823 0.011 0.000 0.982 2113 V HN 0.268 nan 8.190 nan 0.000 0.443 2114 P HA 0.590 nan 4.420 nan 0.000 0.277 2114 P C 0.119 177.395 177.300 -0.039 0.000 1.240 2114 P CA 0.426 63.514 63.100 -0.021 0.000 0.798 2114 P CB 1.695 33.384 31.700 -0.019 0.000 0.979 2115 G N 1.632 110.398 108.800 -0.056 0.000 2.384 2115 G HA2 0.023 3.983 3.960 0.000 0.000 0.668 2115 G HA3 0.023 3.983 3.960 0.000 0.000 0.668 2115 G C -3.274 171.556 174.900 -0.116 0.000 1.280 2115 G CA -0.899 44.140 45.100 -0.102 0.000 0.992 2115 G HN 0.499 nan 8.290 nan 0.000 0.512 2116 P HA 0.447 nan 4.420 nan 0.000 0.274 2116 P C 0.335 177.474 177.300 -0.267 0.000 1.237 2116 P CA -0.104 62.766 63.100 -0.383 0.000 0.793 2116 P CB 0.364 31.555 31.700 -0.848 0.000 0.977 2117 T N 0.808 115.214 114.554 -0.246 0.000 2.940 2117 T HA 0.341 4.691 4.350 0.000 0.000 0.309 2117 T C 0.821 175.429 174.700 -0.153 0.000 1.056 2117 T CA -0.138 61.869 62.100 -0.156 0.000 1.137 2117 T CB 0.183 68.976 68.868 -0.126 0.000 0.976 2117 T HN 0.561 nan 8.240 nan 0.000 0.547 2121 V N 1.263 121.155 119.914 -0.036 0.000 2.407 2121 V HA -0.099 4.021 4.120 0.000 0.000 0.245 2121 V C 2.098 178.164 176.094 -0.047 0.000 1.041 2121 V CA 1.891 64.167 62.300 -0.041 0.000 1.040 2121 V CB -0.322 31.476 31.823 -0.041 0.000 0.671 2121 V HN 0.158 nan 8.190 nan 0.000 0.455 2122 R N -0.728 119.742 120.500 -0.050 0.000 2.091 2122 R HA -0.239 4.101 4.340 0.000 0.000 0.238 2122 R C 2.437 178.713 176.300 -0.039 0.000 1.136 2122 R CA 1.864 57.935 56.100 -0.047 0.000 0.959 2122 R CB -1.055 29.217 30.300 -0.047 0.000 0.856 2122 R HN 0.563 nan 8.270 nan 0.000 0.437 2123 C N 0.826 120.106 119.300 -0.033 0.000 2.398 2123 C HA -0.142 4.318 4.460 0.000 0.000 0.276 2123 C C 2.564 177.527 174.990 -0.044 0.000 1.222 2123 C CA 0.905 59.905 59.018 -0.030 0.000 1.746 2123 C CB -0.977 26.748 27.740 -0.024 0.000 2.039 2123 C HN 0.468 nan 8.230 nan 0.000 0.470 2124 L N 0.709 121.900 121.223 -0.053 0.000 2.109 2124 L HA 0.233 4.573 4.340 0.000 0.000 0.207 2124 L C 1.343 178.154 176.870 -0.098 0.000 1.086 2124 L CA 1.294 56.089 54.840 -0.076 0.000 0.760 2124 L CB -0.711 41.302 42.059 -0.077 0.000 0.910 2124 L HN 0.336 nan 8.230 nan 0.000 0.437 2128 L N 1.768 122.904 121.223 -0.145 0.000 2.109 2128 L HA 0.017 4.357 4.340 0.000 0.000 0.207 2128 L C 2.734 179.539 176.870 -0.109 0.000 1.086 2128 L CA 1.863 56.588 54.840 -0.192 0.000 0.760 2128 L CB -0.556 41.297 42.059 -0.343 0.000 0.910 2128 L HN 0.492 nan 8.230 nan 0.000 0.437 2129 A N -0.458 122.313 122.820 -0.080 0.000 1.969 2129 A HA -0.152 4.169 4.320 0.000 0.000 0.218 2129 A C 0.858 178.425 177.584 -0.027 0.000 1.169 2129 A CA 0.506 52.517 52.037 -0.044 0.000 0.635 2129 A CB -0.290 18.689 19.000 -0.035 0.000 0.810 2129 A HN 0.536 nan 8.150 nan 0.000 0.445 2130 E N -1.010 119.172 120.200 -0.031 0.000 2.291 2130 E HA -0.142 4.208 4.350 0.000 0.000 0.181 2130 E C -2.398 174.197 176.600 -0.009 0.000 1.480 2130 E CA 0.194 56.583 56.400 -0.018 0.000 0.674 2130 E CB -1.692 28.001 29.700 -0.011 0.000 1.108 2130 E HN 0.477 nan 8.360 nan 0.000 0.357 2131 P HA 0.188 nan 4.420 nan 0.000 0.271 2131 P C 0.219 177.519 177.300 0.000 0.000 1.216 2131 P CA 0.060 63.158 63.100 -0.003 0.000 0.771 2131 P CB 1.129 32.826 31.700 -0.006 0.000 0.864 2132 G N 1.652 110.455 108.800 0.005 0.000 2.519 2132 G HA2 0.249 4.209 3.960 0.000 0.000 0.307 2132 G HA3 0.249 4.209 3.960 0.000 0.000 0.307 2132 G C 0.331 175.235 174.900 0.007 0.000 1.266 2132 G CA -0.697 44.407 45.100 0.006 0.000 0.970 2132 G HN 0.253 nan 8.290 nan 0.000 0.481 2133 K N 0.397 120.800 120.400 0.006 0.000 2.442 2133 K HA -0.040 4.280 4.320 0.000 0.000 0.198 2133 K C 0.778 177.384 176.600 0.009 0.000 1.044 2133 K CA 0.587 56.877 56.287 0.005 0.000 0.948 2133 K CB 0.224 32.726 32.500 0.003 0.000 0.762 2133 K HN 0.353 nan 8.250 nan 0.000 0.472 2134 N N 0.952 119.659 118.700 0.012 0.000 2.203 2134 N HA 0.016 4.756 4.740 0.000 0.000 0.207 2134 N C -0.433 175.091 175.510 0.024 0.000 1.130 2134 N CA 0.173 53.233 53.050 0.017 0.000 0.861 2134 N CB 0.569 39.066 38.487 0.016 0.000 1.005 2134 N HN 0.109 nan 8.380 nan 0.000 0.507 2135 D N 0.757 121.171 120.400 0.024 0.000 2.341 2135 D HA 0.171 4.811 4.640 0.000 0.000 0.245 2135 D C 0.083 176.412 176.300 0.048 0.000 1.106 2135 D CA 0.048 54.068 54.000 0.032 0.000 0.905 2135 D CB 2.357 43.172 40.800 0.026 0.000 1.202 2135 D HN -0.255 nan 8.370 nan 0.000 0.426 2136 V N 1.409 121.364 119.914 0.067 0.000 2.384 2136 V HA 0.616 4.736 4.120 0.000 0.000 0.287 2136 V C 0.156 176.318 176.094 0.113 0.000 1.020 2136 V CA -0.590 61.780 62.300 0.116 0.000 0.850 2136 V CB 1.270 33.181 31.823 0.147 0.000 0.987 2136 V HN 0.678 nan 8.190 nan 0.000 0.436 2137 A N 4.349 127.249 122.820 0.134 0.000 2.384 2137 A HA 0.934 5.254 4.320 0.000 0.000 0.312 2137 A C -1.020 176.665 177.584 0.168 0.000 1.113 2137 A CA -0.726 51.376 52.037 0.108 0.000 0.779 2137 A CB 2.182 21.219 19.000 0.061 0.000 1.307 2137 A HN 0.938 nan 8.150 nan 0.000 0.436 2138 V N 0.917 120.899 119.914 0.113 0.000 2.638 2138 V HA 0.613 4.733 4.120 0.000 0.000 0.306 2138 V C -1.743 174.392 176.094 0.068 0.000 1.052 2138 V CA -0.474 61.900 62.300 0.123 0.000 0.885 2138 V CB 1.884 33.751 31.823 0.073 0.000 0.999 2138 V HN 0.951 nan 8.190 nan 0.000 0.424 2139 D N 5.100 125.540 120.400 0.067 0.000 2.464 2139 D HA 0.367 5.007 4.640 0.000 0.000 0.243 2139 D C -0.513 175.806 176.300 0.032 0.000 1.104 2139 D CA -0.132 53.890 54.000 0.036 0.000 0.883 2139 D CB 1.412 42.230 40.800 0.030 0.000 1.050 2139 D HN 0.380 nan 8.370 nan 0.000 0.524 2140 V N 3.110 123.037 119.914 0.021 0.000 2.439 2140 V HA 0.520 4.640 4.120 0.000 0.000 0.271 2140 V C 1.363 177.463 176.094 0.010 0.000 1.040 2140 V CA 0.200 62.510 62.300 0.017 0.000 1.002 2140 V CB 0.666 32.494 31.823 0.009 0.000 1.000 2140 V HN 0.850 nan 8.190 nan 0.000 0.477 2141 G N 3.638 112.446 108.800 0.012 0.000 2.452 2141 G HA2 -0.221 3.739 3.960 0.000 0.000 0.275 2141 G HA3 -0.221 3.739 3.960 0.000 0.000 0.275 2141 G C 0.655 175.557 174.900 0.003 0.000 1.131 2141 G CA 0.070 45.174 45.100 0.006 0.000 1.031 2141 G HN 1.397 nan 8.290 nan 0.000 0.511 2142 C N -0.541 118.765 119.300 0.010 0.000 2.419 2142 C HA 0.429 4.889 4.460 0.000 0.000 0.283 2142 C C 2.827 177.818 174.990 0.001 0.000 1.373 2142 C CA 0.948 59.971 59.018 0.009 0.000 1.781 2142 C CB -1.262 26.492 27.740 0.023 0.000 1.886 2142 C HN 2.536 nan 8.230 nan 0.000 0.520 2143 G N 1.198 109.999 108.800 0.001 0.000 2.651 2143 G HA2 -0.384 3.576 3.960 0.000 0.000 0.315 2143 G HA3 -0.384 3.576 3.960 0.000 0.000 0.315 2143 G C 0.893 175.796 174.900 0.004 0.000 1.258 2143 G CA 1.472 46.569 45.100 -0.005 0.000 1.002 2143 G HN 0.562 nan 8.290 nan 0.000 0.551 2144 T N 1.563 116.107 114.554 -0.017 0.000 2.929 2144 T HA 0.280 4.630 4.350 0.000 0.000 0.271 2144 T C 2.226 176.969 174.700 0.071 0.000 1.085 2144 T CA 2.533 64.641 62.100 0.012 0.000 1.125 2144 T CB -0.536 68.296 68.868 -0.060 0.000 0.874 2144 T HN 2.442 nan 8.240 nan 0.000 0.494 2145 G N 0.000 108.818 108.800 0.030 0.000 2.179 2145 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 2145 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 2145 G C 1.071 176.032 174.900 0.102 0.000 0.990 2145 G CA 0.184 45.335 45.100 0.085 0.000 0.646 2145 G HN 0.628 nan 8.290 nan 0.000 0.517 2146 G N 0.357 109.117 108.800 -0.067 0.000 2.513 2146 G HA2 -0.128 3.833 3.960 0.000 0.000 0.219 2146 G HA3 -0.128 3.833 3.960 0.000 0.000 0.219 2146 G C 1.800 176.698 174.900 -0.003 0.000 1.160 2146 G CA 2.396 47.400 45.100 -0.159 0.000 0.767 2146 G HN 1.044 nan 8.290 nan 0.000 0.571 2147 V N 0.565 120.463 119.914 -0.026 0.000 2.379 2147 V HA -0.137 3.983 4.120 0.000 0.000 0.245 2147 V C 3.129 179.233 176.094 0.017 0.000 1.044 2147 V CA 2.242 64.537 62.300 -0.009 0.000 1.036 2147 V CB -0.837 30.974 31.823 -0.020 0.000 0.664 2147 V HN 0.395 nan 8.190 nan 0.000 0.453 2148 T N 0.632 115.203 114.554 0.029 0.000 2.684 2148 T HA -0.156 4.194 4.350 0.000 0.000 0.267 2148 T C 1.951 176.673 174.700 0.038 0.000 1.036 2148 T CA 1.340 63.459 62.100 0.033 0.000 1.148 2148 T CB -0.265 68.625 68.868 0.038 0.000 0.863 2148 T HN 0.128 nan 8.240 nan 0.000 0.436 2149 L N 1.242 122.506 121.223 0.070 0.000 1.989 2149 L HA -0.102 4.238 4.340 0.000 0.000 0.211 2149 L C 2.707 179.592 176.870 0.025 0.000 1.071 2149 L CA 1.865 56.738 54.840 0.055 0.000 0.749 2149 L CB -1.090 41.022 42.059 0.088 0.000 0.890 2149 L HN 0.316 nan 8.230 nan 0.000 0.431 2150 E N -0.151 120.070 120.200 0.034 0.000 2.077 2150 E HA -0.182 4.168 4.350 0.000 0.000 0.193 2150 E C 2.385 178.988 176.600 0.005 0.000 0.989 2150 E CA 0.863 57.271 56.400 0.014 0.000 0.800 2150 E CB -0.298 29.410 29.700 0.014 0.000 0.746 2150 E HN 0.463 nan 8.360 nan 0.000 0.452 2151 L N 0.542 121.769 121.223 0.007 0.000 2.072 2151 L HA -0.096 4.244 4.340 0.000 0.000 0.205 2151 L C 2.562 179.431 176.870 -0.001 0.000 1.079 2151 L CA 0.898 55.739 54.840 0.003 0.000 0.752 2151 L CB -0.543 41.520 42.059 0.007 0.000 0.906 2151 L HN 0.058 nan 8.230 nan 0.000 0.436 2152 A N 0.392 123.212 122.820 -0.001 0.000 1.903 2152 A HA -0.243 4.078 4.320 0.000 0.000 0.219 2152 A C 2.208 179.787 177.584 -0.009 0.000 1.191 2152 A CA 2.123 54.154 52.037 -0.009 0.000 0.638 2152 A CB -1.310 17.688 19.000 -0.004 0.000 0.823 2152 A HN 0.478 nan 8.150 nan 0.000 0.451 2153 G N -2.005 106.792 108.800 -0.006 0.000 2.920 2153 G HA2 0.119 4.079 3.960 0.000 0.000 0.208 2153 G HA3 0.119 4.079 3.960 0.000 0.000 0.208 2153 G C 1.419 176.315 174.900 -0.006 0.000 1.159 2153 G CA 0.469 45.566 45.100 -0.006 0.000 0.784 2153 G HN 0.578 nan 8.290 nan 0.000 0.535 2154 R N -0.813 119.684 120.500 -0.005 0.000 2.453 2154 R HA 0.244 4.584 4.340 0.000 0.000 0.233 2154 R C 0.364 176.663 176.300 -0.001 0.000 0.895 2154 R CA 0.142 56.240 56.100 -0.003 0.000 1.028 2154 R CB 0.975 31.272 30.300 -0.004 0.000 1.255 2154 R HN 0.316 nan 8.270 nan 0.000 0.571 2155 V N -1.974 117.940 119.914 -0.001 0.000 3.103 2155 V HA 0.424 4.544 4.120 0.000 0.000 0.318 2155 V C 1.036 177.129 176.094 -0.001 0.000 1.114 2155 V CA -1.031 61.271 62.300 0.003 0.000 1.020 2155 V CB 2.218 34.047 31.823 0.011 0.000 1.085 2155 V HN -0.055 nan 8.190 nan 0.000 0.446 2156 R N 0.394 120.898 120.500 0.005 0.000 2.064 2156 R HA 0.111 4.451 4.340 0.000 0.000 0.228 2156 R C 0.941 177.232 176.300 -0.015 0.000 1.144 2156 R CA 1.299 57.400 56.100 0.002 0.000 0.932 2156 R CB 0.048 30.357 30.300 0.016 0.000 0.833 2156 R HN 0.781 nan 8.270 nan 0.000 0.429 2157 R N -0.493 120.002 120.500 -0.007 0.000 2.686 2157 R HA 0.425 4.765 4.340 0.000 0.000 0.286 2157 R C -1.887 174.369 176.300 -0.073 0.000 0.969 2157 R CA -0.643 55.414 56.100 -0.071 0.000 0.898 2157 R CB 2.347 32.621 30.300 -0.044 0.000 1.183 2157 R HN 0.052 nan 8.270 nan 0.000 0.456 2158 V N 4.762 124.563 119.914 -0.189 0.000 2.487 2158 V HA 0.448 4.568 4.120 0.000 0.000 0.298 2158 V C -1.221 174.709 176.094 -0.273 0.000 1.028 2158 V CA -0.757 61.474 62.300 -0.114 0.000 0.860 2158 V CB 1.618 33.406 31.823 -0.059 0.000 0.991 2158 V HN 0.655 nan 8.190 nan 0.000 0.427 2159 Y N 2.911 123.215 120.300 0.007 0.000 2.417 2159 Y HA 0.707 5.257 4.550 0.000 0.000 0.336 2159 Y C 0.538 176.443 175.900 0.008 0.000 0.961 2159 Y CA -0.444 57.660 58.100 0.008 0.000 1.215 2159 Y CB 1.678 40.142 38.460 0.007 0.000 1.120 2159 Y HN 0.727 nan 8.280 nan 0.000 0.499 2160 A N 5.411 128.286 122.820 0.093 0.000 2.292 2160 A HA 0.840 5.160 4.320 0.000 0.000 0.319 2160 A C -0.610 177.014 177.584 0.067 0.000 1.206 2160 A CA -0.505 51.571 52.037 0.066 0.000 0.835 2160 A CB 0.309 19.329 19.000 0.035 0.000 1.164 2160 A HN 0.773 nan 8.150 nan 0.000 0.505 2161 I N 1.400 122.002 120.570 0.055 0.000 2.689 2161 I HA 0.550 4.720 4.170 0.000 0.000 0.299 2161 I C -1.017 175.118 176.117 0.030 0.000 1.059 2161 I CA -0.609 60.718 61.300 0.044 0.000 1.055 2161 I CB 2.514 40.540 38.000 0.042 0.000 1.243 2161 I HN 0.594 nan 8.210 nan 0.000 0.425 2162 D N 2.742 123.157 120.400 0.026 0.000 2.787 2162 D HA 0.218 4.858 4.640 0.000 0.000 0.215 2162 D C 0.128 176.439 176.300 0.017 0.000 1.246 2162 D CA -0.522 53.489 54.000 0.019 0.000 0.798 2162 D CB 2.151 42.962 40.800 0.018 0.000 1.649 2162 D HN 0.471 nan 8.370 nan 0.000 0.507 2163 R N 0.873 121.381 120.500 0.014 0.000 2.092 2163 R HA -0.051 4.290 4.340 0.000 0.000 0.231 2163 R C 0.904 177.211 176.300 0.012 0.000 1.119 2163 R CA 0.466 56.574 56.100 0.012 0.000 0.970 2163 R CB -0.119 30.188 30.300 0.010 0.000 0.864 2163 R HN 0.231 nan 8.270 nan 0.000 0.440 2164 N N 1.935 120.642 118.700 0.012 0.000 2.431 2164 N HA -0.004 4.736 4.740 0.000 0.000 0.265 2164 N C -1.698 173.820 175.510 0.014 0.000 1.184 2164 N CA -1.653 51.404 53.050 0.012 0.000 0.943 2164 N CB 1.218 39.711 38.487 0.010 0.000 1.080 2164 N HN -0.041 nan 8.380 nan 0.000 0.477 2165 P HA -0.127 nan 4.420 nan 0.000 0.218 2165 P C 0.517 177.827 177.300 0.016 0.000 1.149 2165 P CA 1.085 64.194 63.100 0.015 0.000 0.817 2165 P CB 0.505 32.212 31.700 0.013 0.000 0.785 2166 E N 0.377 120.586 120.200 0.015 0.000 2.118 2166 E HA -0.144 4.207 4.350 0.000 0.000 0.195 2166 E C 2.167 178.779 176.600 0.021 0.000 0.992 2166 E CA 1.373 57.783 56.400 0.017 0.000 0.804 2166 E CB -0.657 29.052 29.700 0.015 0.000 0.741 2166 E HN 0.253 nan 8.360 nan 0.000 0.458 2167 A N 1.858 124.689 122.820 0.019 0.000 1.855 2167 A HA -0.143 4.177 4.320 0.000 0.000 0.215 2167 A C 2.236 179.836 177.584 0.027 0.000 1.191 2167 A CA 0.922 52.972 52.037 0.022 0.000 0.613 2167 A CB -0.454 18.556 19.000 0.016 0.000 0.829 2167 A HN 0.095 nan 8.150 nan 0.000 0.442 2168 I N 0.197 120.782 120.570 0.024 0.000 2.194 2168 I HA -0.213 3.957 4.170 0.000 0.000 0.246 2168 I C 2.766 178.900 176.117 0.027 0.000 1.093 2168 I CA 2.046 63.362 61.300 0.026 0.000 1.355 2168 I CB -1.279 36.735 38.000 0.023 0.000 1.046 2168 I HN 0.434 nan 8.210 nan 0.000 0.413 2169 S N 0.135 115.850 115.700 0.025 0.000 2.355 2169 S HA -0.148 4.322 4.470 0.000 0.000 0.222 2169 S C 2.034 176.655 174.600 0.034 0.000 1.031 2169 S CA 2.108 60.323 58.200 0.025 0.000 0.993 2169 S CB -0.201 63.011 63.200 0.021 0.000 0.859 2169 S HN 0.502 nan 8.310 nan 0.000 0.453 2170 T N 1.101 115.679 114.554 0.041 0.000 2.867 2170 T HA -0.052 4.298 4.350 0.000 0.000 0.268 2170 T C 1.873 176.620 174.700 0.079 0.000 1.057 2170 T CA 1.743 63.878 62.100 0.058 0.000 1.136 2170 T CB -0.785 68.119 68.868 0.061 0.000 0.874 2170 T HN 0.458 nan 8.240 nan 0.000 0.466 2171 T N 1.269 115.865 114.554 0.069 0.000 2.777 2171 T HA -0.010 4.340 4.350 0.000 0.000 0.266 2171 T C 1.106 175.847 174.700 0.068 0.000 1.040 2171 T CA 0.817 62.967 62.100 0.082 0.000 1.141 2171 T CB -0.144 68.761 68.868 0.062 0.000 0.868 2171 T HN 0.416 nan 8.240 nan 0.000 0.444 2175 L N 2.039 123.312 121.223 0.082 0.000 2.083 2175 L HA -0.097 4.243 4.340 0.000 0.000 0.209 2175 L C 2.274 179.166 176.870 0.036 0.000 1.083 2175 L CA 1.583 56.460 54.840 0.062 0.000 0.752 2175 L CB -0.148 41.933 42.059 0.037 0.000 0.899 2175 L HN 0.193 nan 8.230 nan 0.000 0.433 2176 Q N -0.626 119.176 119.800 0.005 0.000 2.020 2176 Q HA -0.137 4.204 4.340 0.000 0.000 0.198 2176 Q C 2.176 178.123 176.000 -0.087 0.000 0.974 2176 Q CA 0.907 56.691 55.803 -0.031 0.000 0.829 2176 Q CB -0.109 28.610 28.738 -0.032 0.000 0.894 2176 Q HN 0.315 nan 8.270 nan 0.000 0.433 2177 R N 0.467 120.873 120.500 -0.157 0.000 2.261 2177 R HA -0.121 4.219 4.340 0.000 0.000 0.236 2177 R C 1.245 177.230 176.300 -0.525 0.000 1.141 2177 R CA 1.231 57.126 56.100 -0.341 0.000 1.001 2177 R CB -0.587 29.433 30.300 -0.465 0.000 0.866 2177 R HN 0.510 nan 8.270 nan 0.000 0.468 2178 H N -1.362 117.650 119.070 -0.097 0.000 2.755 2178 H HA 0.223 4.779 4.556 0.000 0.000 0.273 2178 H C 0.720 176.010 175.328 -0.065 0.000 1.055 2178 H CA 0.530 56.520 56.048 -0.098 0.000 1.191 2178 H CB 0.802 30.480 29.762 -0.140 0.000 1.536 2178 H HN 0.337 nan 8.280 nan 0.000 0.529 2179 G N 1.553 110.355 108.800 0.003 0.000 2.248 2179 G HA2 -0.235 3.726 3.960 0.000 0.000 0.263 2179 G HA3 -0.235 3.726 3.960 0.000 0.000 0.263 2179 G C -0.222 174.684 174.900 0.010 0.000 1.082 2179 G CA 0.354 45.453 45.100 -0.002 0.000 0.863 2179 G HN 0.236 nan 8.290 nan 0.000 0.495 2180 L N -2.056 119.178 121.223 0.018 0.000 2.250 2180 L HA 0.904 5.244 4.340 0.000 0.000 0.252 2180 L C 1.436 178.308 176.870 0.003 0.000 1.054 2180 L CA -0.376 54.470 54.840 0.010 0.000 0.856 2180 L CB 1.886 43.955 42.059 0.016 0.000 1.443 2180 L HN 1.016 nan 8.230 nan 0.000 0.427 2181 G N -0.949 107.846 108.800 -0.007 0.000 2.192 2181 G HA2 -0.186 3.774 3.960 0.000 0.000 0.193 2181 G HA3 -0.186 3.774 3.960 0.000 0.000 0.193 2181 G C 0.337 175.220 174.900 -0.028 0.000 0.999 2181 G CA 0.157 45.248 45.100 -0.016 0.000 0.659 2181 G HN 0.661 nan 8.290 nan 0.000 0.503 2182 D N 1.248 121.632 120.400 -0.028 0.000 2.123 2182 D HA -0.079 4.561 4.640 0.000 0.000 0.200 2182 D C 1.901 178.171 176.300 -0.050 0.000 0.976 2182 D CA 1.280 55.260 54.000 -0.032 0.000 0.831 2182 D CB -0.156 40.629 40.800 -0.024 0.000 0.974 2182 D HN 0.583 nan 8.370 nan 0.000 0.469 2183 N N 1.060 119.726 118.700 -0.057 0.000 2.370 2183 N HA -0.017 4.723 4.740 0.000 0.000 0.198 2183 N C -0.214 175.214 175.510 -0.136 0.000 1.156 2183 N CA 0.042 53.041 53.050 -0.085 0.000 0.839 2183 N CB 0.339 38.788 38.487 -0.063 0.000 0.989 2183 N HN -0.037 nan 8.380 nan 0.000 0.468 2184 V N 0.860 120.703 119.914 -0.118 0.000 2.384 2184 V HA 0.280 4.401 4.120 0.000 0.000 0.287 2184 V C -0.059 175.946 176.094 -0.148 0.000 1.020 2184 V CA -0.640 61.577 62.300 -0.140 0.000 0.850 2184 V CB 1.498 33.279 31.823 -0.070 0.000 0.987 2184 V HN 0.061 nan 8.190 nan 0.000 0.436 2185 T N 7.059 121.474 114.554 -0.231 0.000 2.738 2185 T HA 0.547 4.897 4.350 0.000 0.000 0.298 2185 T C 0.126 174.805 174.700 -0.035 0.000 0.962 2185 T CA -0.121 61.894 62.100 -0.143 0.000 0.972 2185 T CB 0.285 69.032 68.868 -0.202 0.000 0.928 2185 T HN 0.324 nan 8.240 nan 0.000 0.474 2189 G N 2.820 111.632 108.800 0.019 0.000 2.315 2189 G HA2 -0.010 3.950 3.960 0.000 0.000 0.296 2189 G HA3 -0.010 3.950 3.960 0.000 0.000 0.296 2189 G C -1.569 173.339 174.900 0.015 0.000 1.289 2189 G CA -0.435 44.675 45.100 0.016 0.000 0.996 2189 G HN 0.546 nan 8.290 nan 0.000 0.487 2190 D N 0.730 121.137 120.400 0.013 0.000 2.325 2190 D HA 0.611 5.251 4.640 0.000 0.000 0.251 2190 D C 1.484 177.790 176.300 0.010 0.000 1.196 2190 D CA 1.097 55.104 54.000 0.010 0.000 0.866 2190 D CB 1.257 42.062 40.800 0.009 0.000 1.101 2190 D HN 0.901 nan 8.370 nan 0.000 0.476 2191 A N 5.822 128.649 122.820 0.010 0.000 1.896 2191 A HA -0.187 4.133 4.320 0.000 0.000 0.220 2191 A C -0.444 177.143 177.584 0.004 0.000 1.206 2191 A CA 1.492 53.534 52.037 0.009 0.000 0.647 2191 A CB -1.578 17.427 19.000 0.008 0.000 0.828 2191 A HN 0.598 nan 8.150 nan 0.000 0.455 2192 P HA -0.167 nan 4.420 nan 0.000 0.216 2192 P C 1.190 178.488 177.300 -0.002 0.000 1.153 2192 P CA 1.695 64.796 63.100 0.000 0.000 0.858 2192 P CB -0.118 31.583 31.700 0.002 0.000 0.789 2193 E N -0.493 119.707 120.200 0.000 0.000 2.047 2193 E HA -0.108 4.242 4.350 0.000 0.000 0.191 2193 E C 2.131 178.730 176.600 -0.002 0.000 0.987 2193 E CA 1.174 57.574 56.400 -0.000 0.000 0.799 2193 E CB -0.643 29.059 29.700 0.003 0.000 0.752 2193 E HN 0.147 nan 8.360 nan 0.000 0.449 2194 A N 1.415 124.237 122.820 0.002 0.000 1.930 2194 A HA -0.121 4.199 4.320 0.000 0.000 0.217 2194 A C 2.211 179.786 177.584 -0.015 0.000 1.175 2194 A CA 0.887 52.927 52.037 0.005 0.000 0.627 2194 A CB -0.590 18.422 19.000 0.020 0.000 0.815 2194 A HN 0.120 nan 8.150 nan 0.000 0.443 2195 L N -0.797 120.415 121.223 -0.018 0.000 2.083 2195 L HA -0.242 4.098 4.340 0.000 0.000 0.209 2195 L C 2.427 179.264 176.870 -0.054 0.000 1.083 2195 L CA 1.057 55.874 54.840 -0.039 0.000 0.752 2195 L CB -0.561 41.483 42.059 -0.025 0.000 0.899 2195 L HN 0.473 nan 8.230 nan 0.000 0.433 2196 C N -0.169 119.110 119.300 -0.035 0.000 2.437 2196 C HA -0.105 4.355 4.460 0.000 0.000 0.283 2196 C C 2.256 177.220 174.990 -0.044 0.000 1.424 2196 C CA 0.602 59.599 59.018 -0.035 0.000 1.782 2196 C CB -0.994 26.734 27.740 -0.020 0.000 1.833 2196 C HN 0.410 nan 8.230 nan 0.000 0.532 2197 K N -0.030 120.341 120.400 -0.049 0.000 2.374 2197 K HA 0.305 4.625 4.320 0.000 0.000 0.196 2197 K C 0.173 176.712 176.600 -0.101 0.000 1.023 2197 K CA 0.255 56.512 56.287 -0.049 0.000 1.103 2197 K CB 0.317 32.805 32.500 -0.019 0.000 0.848 2197 K HN 0.468 nan 8.250 nan 0.000 0.528 2198 I N 1.585 122.050 120.570 -0.174 0.000 2.577 2198 I HA 0.224 4.394 4.170 0.000 0.000 0.305 2198 I C -2.069 173.879 176.117 -0.282 0.000 0.986 2198 I CA -2.690 58.392 61.300 -0.364 0.000 1.189 2198 I CB 1.294 38.992 38.000 -0.502 0.000 1.355 2198 I HN -0.189 nan 8.210 nan 0.000 0.476 2199 P HA 0.074 nan 4.420 nan 0.000 0.296 2199 P C -1.118 176.101 177.300 -0.134 0.000 1.295 2199 P CA -0.289 62.717 63.100 -0.156 0.000 0.754 2199 P CB 0.376 32.022 31.700 -0.090 0.000 1.311 2200 D N -0.804 119.558 120.400 -0.063 0.000 2.354 2200 D HA 0.345 4.985 4.640 0.000 0.000 0.247 2200 D C 0.072 176.356 176.300 -0.026 0.000 1.138 2200 D CA 0.109 54.085 54.000 -0.039 0.000 0.958 2200 D CB 0.152 40.945 40.800 -0.011 0.000 1.144 2200 D HN 0.207 nan 8.370 nan 0.000 0.458 2201 I N -2.622 117.943 120.570 -0.008 0.000 2.785 2201 I HA 0.426 4.596 4.170 0.000 0.000 0.302 2201 I C -0.208 175.925 176.117 0.027 0.000 1.069 2201 I CA -0.763 60.545 61.300 0.014 0.000 1.045 2201 I CB 2.485 40.489 38.000 0.008 0.000 1.236 2201 I HN 0.062 nan 8.210 nan 0.000 0.429 2202 D N 3.292 123.713 120.400 0.035 0.000 2.338 2202 D HA 0.351 4.991 4.640 0.000 0.000 0.208 2202 D C 0.321 176.637 176.300 0.027 0.000 0.997 2202 D CA 1.177 55.197 54.000 0.033 0.000 0.880 2202 D CB 1.362 42.182 40.800 0.033 0.000 0.980 2202 D HN 0.421 nan 8.370 nan 0.000 0.509 2203 I N 0.560 121.146 120.570 0.027 0.000 2.619 2203 I HA 0.447 4.617 4.170 0.000 0.000 0.292 2203 I C -1.081 175.044 176.117 0.014 0.000 1.100 2203 I CA -0.855 60.454 61.300 0.015 0.000 1.043 2203 I CB 2.533 40.542 38.000 0.015 0.000 1.239 2203 I HN -0.237 nan 8.210 nan 0.000 0.420 2204 A N 5.900 128.717 122.820 -0.004 0.000 2.353 2204 A HA 0.807 5.127 4.320 0.000 0.000 0.299 2204 A C -1.237 176.336 177.584 -0.018 0.000 1.089 2204 A CA -0.500 51.532 52.037 -0.008 0.000 0.736 2204 A CB 1.453 20.440 19.000 -0.021 0.000 1.195 2204 A HN 0.390 nan 8.150 nan 0.000 0.447 2205 V N 2.986 122.895 119.914 -0.008 0.000 2.448 2205 V HA 0.480 4.600 4.120 0.000 0.000 0.295 2205 V C -0.441 175.647 176.094 -0.010 0.000 1.025 2205 V CA -0.531 61.761 62.300 -0.013 0.000 0.859 2205 V CB 1.685 33.501 31.823 -0.011 0.000 0.988 2205 V HN 0.642 nan 8.190 nan 0.000 0.431 2206 V N 4.734 124.638 119.914 -0.016 0.000 2.350 2206 V HA 0.628 4.748 4.120 0.000 0.000 0.285 2206 V C 0.799 176.886 176.094 -0.011 0.000 1.014 2206 V CA 0.363 62.655 62.300 -0.012 0.000 0.831 2206 V CB 0.955 32.767 31.823 -0.018 0.000 1.000 2206 V HN 0.950 nan 8.190 nan 0.000 0.433 2207 G N 3.647 112.441 108.800 -0.009 0.000 2.756 2207 G HA2 0.302 4.262 3.960 0.000 0.000 0.203 2207 G HA3 0.302 4.262 3.960 0.000 0.000 0.203 2207 G C 0.901 175.796 174.900 -0.008 0.000 2.015 2207 G CA 0.266 45.359 45.100 -0.012 0.000 0.835 2207 G HN 0.899 nan 8.290 nan 0.000 0.648 2208 G N 0.952 109.748 108.800 -0.007 0.000 2.661 2208 G HA2 0.323 4.283 3.960 0.000 0.000 0.292 2208 G HA3 0.323 4.283 3.960 0.000 0.000 0.292 2208 G C 1.236 176.136 174.900 0.000 0.000 0.781 2208 G CA 0.723 45.821 45.100 -0.003 0.000 1.860 2208 G HN 0.707 nan 8.290 nan 0.000 0.512 2209 S N 1.707 117.408 115.700 0.001 0.000 2.528 2209 S HA -0.000 4.470 4.470 0.000 0.000 0.244 2209 S C 2.052 176.656 174.600 0.005 0.000 0.982 2209 S CA 0.472 58.674 58.200 0.003 0.000 0.953 2209 S CB -0.302 62.900 63.200 0.003 0.000 0.754 2209 S HN 1.765 nan 8.310 nan 0.000 0.529 2210 G N 1.443 110.247 108.800 0.006 0.000 2.450 2210 G HA2 -0.014 3.946 3.960 0.000 0.000 0.302 2210 G HA3 -0.014 3.946 3.960 0.000 0.000 0.302 2210 G C 1.119 176.024 174.900 0.009 0.000 0.957 2210 G CA 0.458 45.562 45.100 0.007 0.000 1.005 2210 G HN 1.760 nan 8.290 nan 0.000 0.514 2211 G N -0.962 107.845 108.800 0.010 0.000 2.216 2211 G HA2 -0.360 3.600 3.960 0.000 0.000 0.269 2211 G HA3 -0.360 3.600 3.960 0.000 0.000 0.269 2211 G C 0.634 175.542 174.900 0.013 0.000 0.981 2211 G CA 1.183 46.291 45.100 0.013 0.000 0.658 2211 G HN 0.870 nan 8.290 nan 0.000 0.539 2212 E N -0.495 119.711 120.200 0.010 0.000 2.423 2212 E HA 0.355 4.705 4.350 0.000 0.000 0.198 2212 E C 2.012 178.617 176.600 0.008 0.000 1.038 2212 E CA -0.391 56.015 56.400 0.009 0.000 1.011 2212 E CB 0.232 29.936 29.700 0.008 0.000 1.118 2212 E HN 0.344 nan 8.360 nan 0.000 0.451 2213 L N 1.481 122.708 121.223 0.008 0.000 1.997 2213 L HA -0.330 4.010 4.340 0.000 0.000 0.216 2213 L C 2.402 179.273 176.870 0.002 0.000 1.074 2213 L CA 2.129 56.971 54.840 0.004 0.000 0.763 2213 L CB -0.451 41.610 42.059 0.004 0.000 0.890 2213 L HN 0.231 nan 8.230 nan 0.000 0.434 2214 Q N -0.750 119.054 119.800 0.006 0.000 2.112 2214 Q HA -0.308 4.032 4.340 0.000 0.000 0.206 2214 Q C 2.248 178.253 176.000 0.009 0.000 0.987 2214 Q CA 2.348 58.155 55.803 0.006 0.000 0.858 2214 Q CB -0.242 28.502 28.738 0.009 0.000 0.905 2214 Q HN 0.766 nan 8.270 nan 0.000 0.420 2215 E N -0.016 120.189 120.200 0.009 0.000 2.072 2215 E HA -0.170 4.180 4.350 0.000 0.000 0.191 2215 E C 2.073 178.678 176.600 0.008 0.000 0.985 2215 E CA 1.008 57.413 56.400 0.009 0.000 0.801 2215 E CB -0.131 29.574 29.700 0.007 0.000 0.750 2215 E HN 0.471 nan 8.360 nan 0.000 0.452 2216 I N 0.991 121.564 120.570 0.005 0.000 2.226 2216 I HA -0.305 3.865 4.170 0.000 0.000 0.245 2216 I C 2.408 178.527 176.117 0.003 0.000 1.100 2216 I CA 0.957 62.258 61.300 0.002 0.000 1.374 2216 I CB -0.228 37.771 38.000 -0.001 0.000 1.057 2216 I HN 0.234 nan 8.210 nan 0.000 0.413 2217 L N 0.009 121.234 121.223 0.004 0.000 2.056 2217 L HA -0.179 4.161 4.340 0.000 0.000 0.207 2217 L C 2.820 179.714 176.870 0.039 0.000 1.078 2217 L CA 1.244 56.089 54.840 0.008 0.000 0.749 2217 L CB -0.641 41.417 42.059 -0.000 0.000 0.901 2217 L HN 0.194 nan 8.230 nan 0.000 0.433 2218 R N 0.315 120.837 120.500 0.037 0.000 2.080 2218 R HA -0.158 4.182 4.340 0.000 0.000 0.236 2218 R C 2.285 178.608 176.300 0.038 0.000 1.137 2218 R CA 1.590 57.716 56.100 0.044 0.000 0.943 2218 R CB -0.588 29.727 30.300 0.026 0.000 0.846 2218 R HN 0.328 nan 8.270 nan 0.000 0.431 2219 I N 0.904 121.487 120.570 0.021 0.000 2.118 2219 I HA -0.329 3.841 4.170 0.000 0.000 0.241 2219 I C 2.444 178.571 176.117 0.017 0.000 1.070 2219 I CA 1.555 62.862 61.300 0.012 0.000 1.327 2219 I CB -0.381 37.620 38.000 0.002 0.000 1.034 2219 I HN 0.155 nan 8.210 nan 0.000 0.405 2220 I N 0.548 121.130 120.570 0.019 0.000 2.335 2220 I HA -0.322 3.849 4.170 0.000 0.000 0.251 2220 I C 2.660 178.813 176.117 0.059 0.000 1.129 2220 I CA 1.318 62.630 61.300 0.020 0.000 1.402 2220 I CB -0.397 37.603 38.000 0.001 0.000 1.069 2220 I HN 0.258 nan 8.210 nan 0.000 0.424 2221 K N 1.000 121.461 120.400 0.102 0.000 2.026 2221 K HA -0.224 4.096 4.320 0.000 0.000 0.208 2221 K C 1.488 178.147 176.600 0.099 0.000 1.048 2221 K CA 1.872 58.269 56.287 0.183 0.000 0.929 2221 K CB -0.082 32.545 32.500 0.212 0.000 0.713 2221 K HN 0.219 nan 8.250 nan 0.000 0.439 2222 D N 0.718 121.151 120.400 0.054 0.000 2.311 2222 D HA -0.121 4.519 4.640 0.000 0.000 0.212 2222 D C 0.974 177.284 176.300 0.017 0.000 0.972 2222 D CA 1.124 55.139 54.000 0.025 0.000 0.887 2222 D CB 0.159 40.966 40.800 0.012 0.000 0.915 2222 D HN 0.326 nan 8.370 nan 0.000 0.497 2223 K N -0.340 120.072 120.400 0.020 0.000 2.374 2223 K HA 0.124 4.444 4.320 0.000 0.000 0.202 2223 K C 0.188 176.798 176.600 0.018 0.000 1.040 2223 K CA -0.491 55.799 56.287 0.004 0.000 1.085 2223 K CB 1.047 33.535 32.500 -0.019 0.000 0.873 2223 K HN -0.018 nan 8.250 nan 0.000 0.539 2224 L N 2.882 124.133 121.223 0.047 0.000 2.369 2224 L HA 0.085 4.425 4.340 0.000 0.000 0.279 2224 L C -0.175 176.727 176.870 0.054 0.000 1.108 2224 L CA 0.274 55.152 54.840 0.062 0.000 0.852 2224 L CB 0.169 42.300 42.059 0.120 0.000 1.169 2224 L HN -0.092 nan 8.230 nan 0.000 0.452 2225 K N 5.925 126.349 120.400 0.041 0.000 2.319 2225 K HA 0.191 4.511 4.320 0.000 0.000 0.265 2225 K C -2.198 174.428 176.600 0.043 0.000 1.000 2225 K CA -1.428 54.879 56.287 0.034 0.000 0.943 2225 K CB 0.088 32.604 32.500 0.028 0.000 0.950 2225 K HN 0.438 nan 8.250 nan 0.000 0.485 2226 P HA -0.071 nan 4.420 nan 0.000 0.262 2226 P C 0.347 177.671 177.300 0.040 0.000 1.182 2226 P CA 0.986 64.108 63.100 0.036 0.000 0.761 2226 P CB 0.497 32.211 31.700 0.022 0.000 0.795 2227 G N 2.044 110.875 108.800 0.052 0.000 2.157 2227 G HA2 -0.158 3.802 3.960 0.000 0.000 0.248 2227 G HA3 -0.158 3.802 3.960 0.000 0.000 0.248 2227 G C 0.625 175.558 174.900 0.054 0.000 0.979 2227 G CA -0.275 44.855 45.100 0.050 0.000 0.650 2227 G HN 0.878 nan 8.290 nan 0.000 0.529 2228 G N -0.545 108.294 108.800 0.066 0.000 2.569 2228 G HA2 0.586 4.547 3.960 0.000 0.000 0.249 2228 G HA3 0.586 4.547 3.960 0.000 0.000 0.249 2228 G C 0.001 174.933 174.900 0.054 0.000 1.216 2228 G CA -0.328 44.806 45.100 0.057 0.000 0.845 2228 G HN 0.556 nan 8.290 nan 0.000 0.568 2229 R N -0.566 119.947 120.500 0.021 0.000 2.686 2229 R HA 0.569 4.909 4.340 0.000 0.000 0.286 2229 R C -0.573 175.698 176.300 -0.048 0.000 0.969 2229 R CA -0.556 55.542 56.100 -0.005 0.000 0.898 2229 R CB 2.320 32.623 30.300 0.005 0.000 1.183 2229 R HN 0.400 nan 8.270 nan 0.000 0.456 2230 I N 3.578 124.084 120.570 -0.107 0.000 2.509 2230 I HA 0.487 4.657 4.170 0.000 0.000 0.293 2230 I C -0.652 175.422 176.117 -0.071 0.000 1.020 2230 I CA -0.779 60.442 61.300 -0.131 0.000 1.088 2230 I CB 1.839 39.671 38.000 -0.280 0.000 1.267 2230 I HN 0.428 nan 8.210 nan 0.000 0.430 2231 I N 6.261 126.806 120.570 -0.041 0.000 2.500 2231 I HA 0.330 4.501 4.170 0.000 0.000 0.286 2231 I C -0.758 175.352 176.117 -0.012 0.000 1.063 2231 I CA -0.675 60.624 61.300 -0.001 0.000 1.062 2231 I CB 2.146 40.138 38.000 -0.014 0.000 1.223 2231 I HN 0.145 nan 8.210 nan 0.000 0.435 2232 V N 4.467 124.380 119.914 -0.002 0.000 2.427 2232 V HA 0.387 4.507 4.120 0.000 0.000 0.286 2232 V C 0.307 176.403 176.094 0.004 0.000 1.034 2232 V CA -0.446 61.849 62.300 -0.010 0.000 0.893 2232 V CB 1.677 33.487 31.823 -0.021 0.000 0.982 2232 V HN 0.663 nan 8.190 nan 0.000 0.452 2233 T N 4.720 119.272 114.554 -0.003 0.000 2.743 2233 T HA 0.633 4.983 4.350 0.000 0.000 0.293 2233 T C 0.064 174.764 174.700 0.000 0.000 0.945 2233 T CA -0.088 62.010 62.100 -0.003 0.000 1.030 2233 T CB 0.985 69.845 68.868 -0.014 0.000 0.912 2233 T HN 0.936 nan 8.240 nan 0.000 0.483 2234 A N 3.918 126.742 122.820 0.006 0.000 2.343 2234 A HA 0.695 5.015 4.320 0.000 0.000 0.316 2234 A C 0.379 177.968 177.584 0.009 0.000 1.104 2234 A CA -0.578 51.465 52.037 0.010 0.000 0.768 2234 A CB 0.571 19.582 19.000 0.018 0.000 1.213 2234 A HN 0.702 nan 8.150 nan 0.000 0.456 2235 I N 1.446 122.020 120.570 0.007 0.000 3.445 2235 I HA 0.165 4.335 4.170 0.000 0.000 0.288 2235 I C 0.515 176.637 176.117 0.010 0.000 1.198 2235 I CA 0.829 62.132 61.300 0.005 0.000 1.417 2235 I CB -0.666 37.333 38.000 -0.001 0.000 1.205 2235 I HN 0.523 nan 8.210 nan 0.000 0.448 2236 L N 0.904 122.136 121.223 0.014 0.000 2.334 2236 L HA 0.186 4.526 4.340 0.000 0.000 0.277 2236 L C 1.438 178.326 176.870 0.030 0.000 1.075 2236 L CA -0.412 54.439 54.840 0.019 0.000 0.804 2236 L CB 1.452 43.523 42.059 0.020 0.000 1.174 2236 L HN 0.027 nan 8.230 nan 0.000 0.438 2237 L N 2.265 123.504 121.223 0.028 0.000 2.012 2237 L HA -0.208 4.132 4.340 0.000 0.000 0.210 2237 L C 2.160 179.071 176.870 0.068 0.000 1.073 2237 L CA 1.992 56.854 54.840 0.038 0.000 0.748 2237 L CB -0.366 41.704 42.059 0.018 0.000 0.891 2237 L HN 0.655 nan 8.230 nan 0.000 0.431 2238 E N -0.726 119.511 120.200 0.061 0.000 2.118 2238 E HA -0.175 4.175 4.350 0.000 0.000 0.195 2238 E C 2.039 178.718 176.600 0.132 0.000 0.992 2238 E CA 1.850 58.309 56.400 0.098 0.000 0.804 2238 E CB -0.630 29.107 29.700 0.062 0.000 0.741 2238 E HN 0.542 nan 8.360 nan 0.000 0.458 2239 T N 0.835 115.437 114.554 0.080 0.000 2.777 2239 T HA -0.121 4.229 4.350 0.000 0.000 0.266 2239 T C 1.573 176.307 174.700 0.057 0.000 1.040 2239 T CA 1.272 63.406 62.100 0.058 0.000 1.141 2239 T CB -0.141 68.747 68.868 0.033 0.000 0.868 2239 T HN 0.126 nan 8.240 nan 0.000 0.444 2240 K N 0.359 120.801 120.400 0.070 0.000 2.063 2240 K HA -0.088 4.232 4.320 0.000 0.000 0.208 2240 K C 1.981 178.628 176.600 0.078 0.000 1.048 2240 K CA 1.403 57.727 56.287 0.063 0.000 0.928 2240 K CB -0.335 32.208 32.500 0.072 0.000 0.713 2240 K HN 0.291 nan 8.250 nan 0.000 0.442 2241 F N 2.200 122.147 119.950 -0.005 0.000 2.098 2241 F HA -0.156 4.371 4.527 0.000 0.000 0.294 2241 F C 2.427 178.225 175.800 -0.004 0.000 1.107 2241 F CA 1.629 59.626 58.000 -0.005 0.000 1.234 2241 F CB -0.252 38.746 39.000 -0.003 0.000 1.002 2241 F HN -0.040 nan 8.300 nan 0.000 0.472 2242 E N 1.445 121.637 120.200 -0.013 0.000 2.058 2242 E HA -0.074 4.277 4.350 0.000 0.000 0.194 2242 E C 1.200 177.716 176.600 -0.140 0.000 0.997 2242 E CA 0.985 57.332 56.400 -0.087 0.000 0.801 2242 E CB -0.667 29.062 29.700 0.050 0.000 0.746 2242 E HN 0.438 nan 8.360 nan 0.000 0.450 2246 C N 1.981 121.207 119.300 -0.123 0.000 2.393 2246 C HA -0.118 4.342 4.460 0.000 0.000 0.276 2246 C C 2.536 177.533 174.990 0.012 0.000 1.215 2246 C CA 1.289 60.281 59.018 -0.045 0.000 1.743 2246 C CB -1.201 26.520 27.740 -0.033 0.000 2.044 2246 C HN 0.450 nan 8.230 nan 0.000 0.464 2247 L N 0.193 121.422 121.223 0.010 0.000 2.079 2247 L HA -0.193 4.147 4.340 0.000 0.000 0.210 2247 L C 2.818 179.796 176.870 0.181 0.000 1.081 2247 L CA 1.673 56.583 54.840 0.116 0.000 0.752 2247 L CB -0.736 41.306 42.059 -0.028 0.000 0.896 2247 L HN 0.387 nan 8.230 nan 0.000 0.433 2248 R N 0.249 120.776 120.500 0.045 0.000 2.075 2248 R HA -0.164 4.176 4.340 0.000 0.000 0.232 2248 R C 1.759 178.066 176.300 0.012 0.000 1.126 2248 R CA 1.767 57.879 56.100 0.021 0.000 0.963 2248 R CB -0.072 30.206 30.300 -0.038 0.000 0.858 2248 R HN 0.285 nan 8.270 nan 0.000 0.435 2249 D N 0.353 120.752 120.400 -0.001 0.000 2.310 2249 D HA -0.095 4.545 4.640 0.000 0.000 0.212 2249 D C 1.332 177.630 176.300 -0.003 0.000 0.965 2249 D CA 0.839 54.833 54.000 -0.010 0.000 0.879 2249 D CB 0.119 40.910 40.800 -0.016 0.000 0.921 2249 D HN 0.318 nan 8.370 nan 0.000 0.510 2250 L N -0.651 120.597 121.223 0.041 0.000 2.611 2250 L HA 0.218 4.558 4.340 0.000 0.000 0.229 2250 L C 1.356 178.123 176.870 -0.172 0.000 1.137 2250 L CA 0.155 55.003 54.840 0.014 0.000 0.901 2250 L CB 0.011 42.187 42.059 0.195 0.000 1.098 2250 L HN 0.078 nan 8.230 nan 0.000 0.456 2251 G N -0.338 108.390 108.800 -0.121 0.000 2.143 2251 G HA2 -0.297 3.663 3.960 0.000 0.000 0.249 2251 G HA3 -0.297 3.663 3.960 0.000 0.000 0.249 2251 G C 0.078 174.824 174.900 -0.256 0.000 0.981 2251 G CA -0.322 44.657 45.100 -0.202 0.000 0.665 2251 G HN 0.203 nan 8.290 nan 0.000 0.528 2252 F N 0.911 120.839 119.950 -0.036 0.000 2.378 2252 F HA 0.477 5.004 4.527 0.000 0.000 0.325 2252 F C 0.675 176.446 175.800 -0.049 0.000 1.097 2252 F CA -0.776 57.202 58.000 -0.037 0.000 1.079 2252 F CB 0.853 39.831 39.000 -0.037 0.000 1.240 2252 F HN -0.109 nan 8.300 nan 0.000 0.519 2253 D N 1.909 122.415 120.400 0.176 0.000 2.316 2253 D HA 0.288 4.928 4.640 0.000 0.000 0.245 2253 D C -0.496 175.813 176.300 0.014 0.000 1.171 2253 D CA 0.141 54.175 54.000 0.058 0.000 0.856 2253 D CB 1.549 42.369 40.800 0.033 0.000 1.090 2253 D HN 0.056 nan 8.370 nan 0.000 0.476 2254 V N 3.652 123.537 119.914 -0.049 0.000 2.617 2254 V HA 0.421 4.541 4.120 0.000 0.000 0.298 2254 V C 0.450 176.386 176.094 -0.264 0.000 1.048 2254 V CA -0.804 61.406 62.300 -0.150 0.000 0.964 2254 V CB 1.741 33.495 31.823 -0.114 0.000 1.004 2254 V HN 0.456 nan 8.190 nan 0.000 0.466 2255 N N 2.596 120.994 118.700 -0.504 0.000 2.357 2255 N HA 0.666 5.406 4.740 0.000 0.000 0.284 2255 N C -1.364 173.813 175.510 -0.554 0.000 1.236 2255 N CA -0.469 52.203 53.050 -0.629 0.000 0.774 2255 N CB 3.274 41.103 38.487 -1.097 0.000 1.534 2255 N HN 0.679 nan 8.380 nan 0.000 0.478 2256 I N 0.095 120.526 120.570 -0.232 0.000 2.656 2256 I HA 0.383 4.553 4.170 0.000 0.000 0.292 2256 I C -1.337 174.835 176.117 0.092 0.000 1.144 2256 I CA -0.232 61.053 61.300 -0.024 0.000 1.038 2256 I CB 2.162 40.146 38.000 -0.027 0.000 1.244 2256 I HN 0.370 nan 8.210 nan 0.000 0.420 2257 T N 5.913 120.563 114.554 0.160 0.000 2.881 2257 T HA 0.361 4.711 4.350 0.000 0.000 0.291 2257 T C -0.987 173.756 174.700 0.072 0.000 0.990 2257 T CA -0.549 61.624 62.100 0.123 0.000 0.976 2257 T CB 1.489 70.447 68.868 0.150 0.000 0.970 2257 T HN 0.490 nan 8.240 nan 0.000 0.438 2258 E N 2.842 123.070 120.200 0.047 0.000 2.175 2258 E HA 0.441 4.791 4.350 0.000 0.000 0.278 2258 E C -0.723 175.890 176.600 0.021 0.000 0.969 2258 E CA -0.599 55.820 56.400 0.030 0.000 0.796 2258 E CB 1.831 31.546 29.700 0.025 0.000 1.104 2258 E HN 0.441 nan 8.360 nan 0.000 0.395 2259 L N 3.281 124.511 121.223 0.013 0.000 2.313 2259 L HA 0.383 4.723 4.340 0.000 0.000 0.283 2259 L C -0.121 176.750 176.870 0.002 0.000 1.013 2259 L CA -0.621 54.222 54.840 0.005 0.000 0.816 2259 L CB 1.232 43.290 42.059 -0.002 0.000 1.236 2259 L HN 0.321 nan 8.230 nan 0.000 0.419 2260 N N 4.792 123.493 118.700 0.002 0.000 2.479 2260 N HA 0.521 5.261 4.740 0.000 0.000 0.261 2260 N C -1.029 174.480 175.510 -0.001 0.000 0.979 2260 N CA -0.307 52.744 53.050 0.001 0.000 0.930 2260 N CB 2.261 40.750 38.487 0.003 0.000 1.172 2260 N HN 0.419 nan 8.380 nan 0.000 0.499 2261 I N 1.467 122.035 120.570 -0.003 0.000 2.441 2261 I HA 0.580 4.750 4.170 0.000 0.000 0.295 2261 I C -0.050 176.065 176.117 -0.003 0.000 0.994 2261 I CA -0.753 60.544 61.300 -0.004 0.000 1.144 2261 I CB 1.956 39.951 38.000 -0.007 0.000 1.314 2261 I HN 0.340 nan 8.210 nan 0.000 0.445 2262 A N 6.187 129.006 122.820 -0.002 0.000 2.374 2262 A HA 0.852 5.172 4.320 0.000 0.000 0.305 2262 A C -0.680 176.904 177.584 -0.000 0.000 1.053 2262 A CA -0.694 51.342 52.037 -0.001 0.000 0.726 2262 A CB 1.183 20.183 19.000 0.000 0.000 1.229 2262 A HN 0.748 nan 8.150 nan 0.000 0.431 2263 R N 0.837 121.338 120.500 0.001 0.000 2.778 2263 R HA 0.624 4.964 4.340 0.000 0.000 0.277 2263 R C 0.281 176.583 176.300 0.003 0.000 0.977 2263 R CA -0.591 55.510 56.100 0.002 0.000 0.950 2263 R CB 2.152 32.454 30.300 0.003 0.000 1.165 2263 R HN 0.815 nan 8.270 nan 0.000 0.474 2264 G N 1.143 109.945 108.800 0.003 0.000 2.372 2264 G HA2 0.253 4.213 3.960 0.000 0.000 0.283 2264 G HA3 0.253 4.213 3.960 0.000 0.000 0.283 2264 G C -0.708 174.195 174.900 0.004 0.000 1.177 2264 G CA -0.434 44.668 45.100 0.004 0.000 0.842 2264 G HN 0.398 nan 8.290 nan 0.000 0.503 2265 R N 2.086 122.589 120.500 0.004 0.000 2.295 2265 R HA 0.541 4.881 4.340 0.000 0.000 0.324 2265 R C 0.069 176.372 176.300 0.004 0.000 0.968 2265 R CA -0.668 55.435 56.100 0.005 0.000 0.837 2265 R CB 1.081 31.384 30.300 0.005 0.000 1.133 2265 R HN 0.546 nan 8.270 nan 0.000 0.450 2266 A N 6.508 129.331 122.820 0.005 0.000 2.396 2266 A HA 0.306 4.626 4.320 0.000 0.000 0.279 2266 A C -0.255 177.331 177.584 0.004 0.000 1.165 2266 A CA -0.236 51.803 52.037 0.004 0.000 0.824 2266 A CB 0.108 19.110 19.000 0.005 0.000 1.100 2266 A HN 0.707 nan 8.150 nan 0.000 0.516 2267 L N 1.331 122.556 121.223 0.003 0.000 2.347 2267 L HA 0.379 4.719 4.340 0.000 0.000 0.268 2267 L C 0.514 177.386 176.870 0.003 0.000 1.019 2267 L CA -1.013 53.829 54.840 0.003 0.000 0.806 2267 L CB 0.897 42.958 42.059 0.003 0.000 1.339 2267 L HN 0.633 nan 8.230 nan 0.000 0.463 2268 D N -0.106 120.296 120.400 0.003 0.000 2.194 2268 D HA -0.087 4.553 4.640 0.000 0.000 0.204 2268 D C 1.889 178.190 176.300 0.002 0.000 0.964 2268 D CA 1.089 55.090 54.000 0.002 0.000 0.846 2268 D CB 0.151 40.953 40.800 0.002 0.000 0.962 2268 D HN 0.468 nan 8.370 nan 0.000 0.490 2269 R N 0.372 120.873 120.500 0.002 0.000 2.153 2269 R HA 0.270 4.610 4.340 0.000 0.000 0.218 2269 R C 1.192 177.494 176.300 0.002 0.000 1.072 2269 R CA 0.914 57.015 56.100 0.002 0.000 0.990 2269 R CB 0.184 30.485 30.300 0.002 0.000 0.889 2269 R HN 0.128 nan 8.270 nan 0.000 0.452 2270 G N -0.547 108.255 108.800 0.002 0.000 2.404 2270 G HA2 0.142 4.102 3.960 0.000 0.000 0.253 2270 G HA3 0.142 4.102 3.960 0.000 0.000 0.253 2270 G C -1.216 173.685 174.900 0.002 0.000 1.253 2270 G CA -0.432 44.669 45.100 0.002 0.000 0.917 2270 G HN 0.057 nan 8.290 nan 0.000 0.480 2275 S N 4.143 119.843 115.700 -0.001 0.000 2.617 2275 S HA 0.676 5.146 4.470 0.000 0.000 0.269 2275 S C -0.093 174.505 174.600 -0.003 0.000 1.292 2275 S CA -0.754 57.445 58.200 -0.002 0.000 1.010 2275 S CB 0.943 64.142 63.200 -0.001 0.000 0.944 2275 S HN 0.570 nan 8.310 nan 0.000 0.536 2276 R N 1.664 122.161 120.500 -0.005 0.000 2.787 2276 R HA 0.414 4.754 4.340 0.000 0.000 0.271 2276 R C -0.558 175.738 176.300 -0.007 0.000 0.993 2276 R CA -0.909 55.186 56.100 -0.008 0.000 0.993 2276 R CB 0.492 30.785 30.300 -0.011 0.000 1.155 2276 R HN 0.550 nan 8.270 nan 0.000 0.486 2277 N N 2.044 120.739 118.700 -0.008 0.000 2.492 2277 N HA 0.177 4.917 4.740 0.000 0.000 0.260 2277 N C -2.267 173.240 175.510 -0.006 0.000 1.215 2277 N CA -1.203 51.844 53.050 -0.006 0.000 0.923 2277 N CB -0.096 38.386 38.487 -0.007 0.000 1.092 2277 N HN 0.155 nan 8.380 nan 0.000 0.448 2278 P HA 0.063 nan 4.420 nan 0.000 0.266 2278 P C -0.720 176.581 177.300 0.000 0.000 1.195 2278 P CA 0.020 63.120 63.100 0.001 0.000 0.768 2278 P CB 0.597 32.300 31.700 0.005 0.000 0.838 2279 V N 2.181 122.095 119.914 0.001 0.000 2.638 2279 V HA 0.693 4.814 4.120 0.000 0.000 0.306 2279 V C 0.050 176.150 176.094 0.009 0.000 1.052 2279 V CA -0.784 61.517 62.300 0.000 0.000 0.885 2279 V CB 1.785 33.602 31.823 -0.009 0.000 0.999 2279 V HN 0.686 nan 8.190 nan 0.000 0.424 2280 A N 5.203 128.032 122.820 0.016 0.000 2.320 2280 A HA 0.969 5.289 4.320 0.000 0.000 0.334 2280 A C -1.016 176.589 177.584 0.035 0.000 1.147 2280 A CA -0.644 51.411 52.037 0.029 0.000 0.820 2280 A CB 1.194 20.213 19.000 0.032 0.000 1.218 2280 A HN 0.790 nan 8.150 nan 0.000 0.482 2281 L N 2.103 123.366 121.223 0.066 0.000 2.372 2281 L HA 0.407 4.747 4.340 0.000 0.000 0.274 2281 L C -1.441 175.533 176.870 0.174 0.000 0.988 2281 L CA -0.483 54.412 54.840 0.092 0.000 0.833 2281 L CB 1.548 43.648 42.059 0.068 0.000 1.236 2281 L HN 0.532 nan 8.230 nan 0.000 0.410 2282 I N 4.392 125.028 120.570 0.111 0.000 2.321 2282 I HA 0.343 4.513 4.170 0.000 0.000 0.291 2282 I C -0.371 175.811 176.117 0.108 0.000 0.998 2282 I CA -0.286 61.046 61.300 0.054 0.000 1.227 2282 I CB 0.712 38.698 38.000 -0.024 0.000 1.368 2282 I HN 0.325 nan 8.210 nan 0.000 0.466 2283 Y N 2.529 122.788 120.300 -0.068 0.000 2.553 2283 Y HA 0.845 5.395 4.550 0.000 0.000 0.347 2283 Y C -0.054 175.789 175.900 -0.095 0.000 1.019 2283 Y CA -1.295 56.752 58.100 -0.089 0.000 1.032 2283 Y CB 0.965 39.387 38.460 -0.062 0.000 1.284 2283 Y HN 0.549 nan 8.280 nan 0.000 0.466 2284 T N -0.380 114.163 114.554 -0.019 0.000 2.918 2284 T HA 0.640 4.990 4.350 0.000 0.000 0.283 2284 T C 0.684 175.429 174.700 0.074 0.000 1.001 2284 T CA -0.250 61.804 62.100 -0.077 0.000 1.041 2284 T CB 1.102 69.790 68.868 -0.299 0.000 1.028 2284 T HN 1.202 nan 8.240 nan 0.000 0.511 2285 G N 0.652 109.506 108.800 0.089 0.000 2.630 2285 G HA2 0.417 4.377 3.960 0.000 0.000 0.236 2285 G HA3 0.417 4.377 3.960 0.000 0.000 0.236 2285 G C -0.009 174.963 174.900 0.120 0.000 1.248 2285 G CA -0.608 44.559 45.100 0.112 0.000 0.844 2285 G HN 0.778 nan 8.290 nan 0.000 0.588 2286 V N 0.000 119.975 119.914 0.101 0.000 2.409 2286 V HA 0.000 4.120 4.120 0.000 0.000 0.244 2286 V CA 0.000 62.347 62.300 0.078 0.000 1.235 2286 V CB 0.000 31.858 31.823 0.059 0.000 1.184 2286 V HN 0.000 nan 8.190 nan 0.000 0.556