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 3ope_1_A DATA FIRST_RESID 2068 DATA SEQUENCE SYKKIRSNVY VDVKPLSGYE ATTCNcKKPD DDTRKGcVDD cLNRMIFAEC DATA SEQUENCE SPNTCPCGEQ CCNQRIQRHE WVQCLERFRA EEKGWGIRTK EPLKAGQFII DATA SEQUENCE EYLGEVVSEQ EFRNRMIEQY HNHSDHYCLN LDSGMVIDSY RMGNEARFIN DATA SEQUENCE HSCDPNCEMQ KWSVNGVYRI GLYALKDMPA GTELTYDYNF HSFNVEKQQL DATA SEQUENCE CKCGFEKCRG IIG 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 2068 S HA 0.000 nan 4.470 nan 0.000 0.327 2068 S C 0.000 174.634 174.600 0.057 0.000 1.055 2068 S CA 0.000 58.221 58.200 0.034 0.000 1.107 2068 S CB 0.000 63.222 63.200 0.037 0.000 0.593 2069 Y N 0.029 120.303 120.300 -0.043 0.000 2.621 2069 Y HA 0.788 5.343 4.550 0.007 0.000 0.334 2069 Y C -0.515 175.367 175.900 -0.030 0.000 1.074 2069 Y CA -1.321 56.741 58.100 -0.063 0.000 1.149 2069 Y CB 0.927 39.310 38.460 -0.128 0.000 1.302 2069 Y HN 0.063 nan 8.280 nan 0.000 0.501 2070 K N 2.561 122.913 120.400 -0.079 0.000 2.211 2070 K HA 0.271 4.596 4.320 0.009 0.000 0.275 2070 K C -1.097 175.492 176.600 -0.018 0.000 1.024 2070 K CA -0.835 55.368 56.287 -0.140 0.000 0.887 2070 K CB 0.986 33.472 32.500 -0.024 0.000 1.084 2070 K HN 0.744 nan 8.250 nan 0.000 0.463 2071 K N 6.237 126.561 120.400 -0.128 0.000 2.349 2071 K HA 0.173 4.498 4.320 0.009 0.000 0.289 2071 K C -0.294 176.369 176.600 0.104 0.000 1.064 2071 K CA -0.269 56.077 56.287 0.100 0.000 0.947 2071 K CB 0.064 32.581 32.500 0.028 0.000 1.007 2071 K HN 0.595 nan 8.250 nan 0.000 0.478 2072 I N 0.474 121.135 120.570 0.153 0.000 2.846 2072 I HA 0.602 4.777 4.170 0.009 0.000 0.307 2072 I C 0.262 176.482 176.117 0.172 0.000 1.053 2072 I CA -1.154 60.217 61.300 0.119 0.000 1.050 2072 I CB 2.248 40.304 38.000 0.094 0.000 1.239 2072 I HN 0.489 nan 8.210 nan 0.000 0.439 2073 R N 1.829 122.416 120.500 0.145 0.000 2.397 2073 R HA 0.444 4.789 4.340 0.009 0.000 0.241 2073 R C -0.785 175.674 176.300 0.264 0.000 0.914 2073 R CA 0.140 56.347 56.100 0.178 0.000 1.071 2073 R CB 0.145 30.431 30.300 -0.023 0.000 1.116 2073 R HN 0.847 nan 8.270 nan 0.000 0.524 2074 S N -0.609 115.226 115.700 0.224 0.000 2.565 2074 S HA 0.368 4.843 4.470 0.009 0.000 0.269 2074 S C -1.525 173.168 174.600 0.154 0.000 1.153 2074 S CA -1.005 57.348 58.200 0.254 0.000 0.835 2074 S CB 1.278 64.625 63.200 0.244 0.000 1.122 2074 S HN 0.123 nan 8.310 nan 0.000 0.462 2075 N N 0.866 119.640 118.700 0.124 0.000 2.441 2075 N HA 0.244 4.990 4.740 0.009 0.000 0.251 2075 N C -0.839 174.611 175.510 -0.101 0.000 1.242 2075 N CA 0.074 53.077 53.050 -0.078 0.000 0.898 2075 N CB 0.538 38.846 38.487 -0.299 0.000 1.100 2075 N HN 0.338 nan 8.380 nan 0.000 0.443 2076 V N 3.497 123.296 119.914 -0.191 0.000 2.313 2076 V HA 0.182 4.308 4.120 0.009 0.000 0.278 2076 V C -0.821 175.167 176.094 -0.178 0.000 1.017 2076 V CA -0.622 61.637 62.300 -0.068 0.000 0.823 2076 V CB -0.231 31.587 31.823 -0.009 0.000 1.010 2076 V HN 0.443 nan 8.190 nan 0.000 0.443 2077 Y N 4.197 124.526 120.300 0.048 0.000 2.539 2077 Y HA 0.260 4.810 4.550 0.001 0.000 0.352 2077 Y C 1.120 177.041 175.900 0.036 0.000 1.004 2077 Y CA -0.158 57.968 58.100 0.042 0.000 1.278 2077 Y CB 0.692 39.175 38.460 0.039 0.000 1.136 2077 Y HN 0.441 nan 8.280 nan 0.000 0.528 2078 V N 2.186 122.162 119.914 0.103 0.000 2.278 2078 V HA -0.175 3.951 4.120 0.009 0.000 0.231 2078 V C 1.483 177.628 176.094 0.085 0.000 1.048 2078 V CA 1.924 64.271 62.300 0.078 0.000 1.015 2078 V CB -0.121 31.729 31.823 0.046 0.000 0.652 2078 V HN 0.800 nan 8.190 nan 0.000 0.466 2079 D N -0.012 120.434 120.400 0.077 0.000 2.440 2079 D HA 0.187 4.832 4.640 0.009 0.000 0.216 2079 D C 0.073 176.420 176.300 0.079 0.000 1.150 2079 D CA 0.410 54.450 54.000 0.068 0.000 0.832 2079 D CB 0.219 41.049 40.800 0.048 0.000 0.992 2079 D HN 0.448 nan 8.370 nan 0.000 0.502 2080 V N -3.482 116.500 119.914 0.114 0.000 3.165 2080 V HA 0.722 4.847 4.120 0.009 0.000 0.309 2080 V C -1.345 174.847 176.094 0.163 0.000 1.267 2080 V CA -1.222 61.149 62.300 0.118 0.000 1.067 2080 V CB 2.117 34.005 31.823 0.109 0.000 1.082 2080 V HN -0.125 nan 8.190 nan 0.000 0.451 2081 K N 0.858 121.332 120.400 0.124 0.000 2.615 2081 K HA 0.497 4.822 4.320 0.009 0.000 0.249 2081 K C -2.843 173.812 176.600 0.091 0.000 0.977 2081 K CA -1.204 55.134 56.287 0.086 0.000 0.833 2081 K CB 2.563 35.060 32.500 -0.005 0.000 1.208 2081 K HN 0.507 nan 8.250 nan 0.000 0.443 2082 P HA 0.118 nan 4.420 nan 0.000 0.243 2082 P C -0.631 176.664 177.300 -0.008 0.000 1.668 2082 P CA -0.227 62.971 63.100 0.162 0.000 0.898 2082 P CB 0.006 31.873 31.700 0.279 0.000 1.637 2083 L N 0.484 121.657 121.223 -0.084 0.000 2.698 2083 L HA -0.049 4.296 4.340 0.009 0.000 0.272 2083 L C 1.839 178.481 176.870 -0.381 0.000 1.154 2083 L CA 0.052 54.766 54.840 -0.209 0.000 0.964 2083 L CB -0.120 41.862 42.059 -0.128 0.000 1.272 2083 L HN 0.197 nan 8.230 nan 0.000 0.483 2084 S N 1.646 116.880 115.700 -0.776 0.000 2.399 2084 S HA -0.117 4.358 4.470 0.009 0.000 0.231 2084 S C 1.562 175.863 174.600 -0.498 0.000 1.022 2084 S CA 0.564 58.032 58.200 -1.220 0.000 0.983 2084 S CB -0.275 61.920 63.200 -1.675 0.000 0.803 2084 S HN 1.061 nan 8.310 nan 0.000 0.480 2085 G N 0.511 109.108 108.800 -0.338 0.000 2.136 2085 G HA2 -0.237 3.728 3.960 0.009 0.000 0.242 2085 G HA3 -0.237 3.728 3.960 0.009 0.000 0.242 2085 G C -0.172 174.747 174.900 0.031 0.000 0.989 2085 G CA 0.334 45.372 45.100 -0.103 0.000 0.682 2085 G HN 1.305 nan 8.290 nan 0.000 0.522 2086 Y N -1.350 118.900 120.300 -0.082 0.000 2.317 2086 Y HA 0.684 5.240 4.550 0.011 0.000 0.325 2086 Y C -0.262 175.617 175.900 -0.034 0.000 1.066 2086 Y CA -2.362 55.712 58.100 -0.042 0.000 1.203 2086 Y CB 0.523 38.971 38.460 -0.020 0.000 1.127 2086 Y HN 0.149 nan 8.280 nan 0.000 0.451 2087 E N 3.640 123.919 120.200 0.131 0.000 1.833 2087 E HA 0.373 4.729 4.350 0.009 0.000 0.258 2087 E C -0.155 176.514 176.600 0.115 0.000 1.257 2087 E CA -0.009 56.437 56.400 0.077 0.000 1.003 2087 E CB 0.320 30.044 29.700 0.041 0.000 1.068 2087 E HN 0.710 nan 8.360 nan 0.000 0.422 2088 A N 3.764 126.676 122.820 0.153 0.000 2.438 2088 A HA 0.261 4.587 4.320 0.009 0.000 0.280 2088 A C 0.057 177.689 177.584 0.080 0.000 1.160 2088 A CA -0.061 52.062 52.037 0.143 0.000 0.821 2088 A CB 0.214 19.331 19.000 0.195 0.000 1.101 2088 A HN 0.422 nan 8.150 nan 0.000 0.515 2089 T N 0.588 115.175 114.554 0.056 0.000 2.883 2089 T HA 0.623 4.978 4.350 0.009 0.000 0.296 2089 T C 0.218 174.934 174.700 0.027 0.000 1.117 2089 T CA 0.305 62.428 62.100 0.037 0.000 1.006 2089 T CB 1.428 70.313 68.868 0.028 0.000 1.191 2089 T HN 1.726 nan 8.240 nan 0.000 0.508 2090 T N -1.463 113.104 114.554 0.021 0.000 3.704 2090 T HA -0.243 4.112 4.350 0.009 0.000 0.388 2090 T C 1.350 176.058 174.700 0.014 0.000 0.763 2090 T CA 0.528 62.637 62.100 0.015 0.000 2.005 2090 T CB -2.946 65.928 68.868 0.010 0.000 1.752 2090 T HN 1.249 nan 8.240 nan 0.000 0.747 2091 C N -0.218 119.094 119.300 0.019 0.000 2.402 2091 C HA -0.085 4.381 4.460 0.009 0.000 0.301 2091 C C 2.439 177.434 174.990 0.009 0.000 1.455 2091 C CA 0.462 59.490 59.018 0.017 0.000 1.787 2091 C CB -1.728 26.029 27.740 0.028 0.000 1.726 2091 C HN 1.127 nan 8.230 nan 0.000 0.565 2092 N N 0.523 119.228 118.700 0.008 0.000 2.866 2092 N HA -0.303 4.442 4.740 0.009 0.000 0.228 2092 N C 0.477 175.990 175.510 0.004 0.000 0.811 2092 N CA 2.075 55.127 53.050 0.004 0.000 1.212 2092 N CB -1.674 36.812 38.487 -0.001 0.000 0.982 2092 N HN 1.063 nan 8.380 nan 0.000 0.623 2093 c N 2.635 121.238 118.600 0.005 0.000 2.465 2093 c HA 0.360 4.935 4.570 0.009 0.000 0.402 2093 c C 1.005 175.099 174.090 0.007 0.000 1.448 2093 c CA -0.903 55.429 56.329 0.005 0.000 1.589 2093 c CB -0.545 41.970 42.510 0.008 0.000 2.535 2093 c HN 0.280 nan 8.230 nan 0.000 0.600 2094 K N 3.388 123.791 120.400 0.006 0.000 2.319 2094 K HA 0.218 4.543 4.320 0.009 0.000 0.265 2094 K C 0.654 177.259 176.600 0.008 0.000 1.000 2094 K CA 0.278 56.568 56.287 0.006 0.000 0.943 2094 K CB 0.556 33.059 32.500 0.005 0.000 0.950 2094 K HN 0.844 nan 8.250 nan 0.000 0.485 2095 K N 2.518 122.923 120.400 0.008 0.000 2.270 2095 K HA 0.233 4.558 4.320 0.009 0.000 0.276 2095 K C -1.978 174.628 176.600 0.009 0.000 1.023 2095 K CA -1.387 54.905 56.287 0.009 0.000 0.955 2095 K CB 0.019 32.525 32.500 0.009 0.000 0.975 2095 K HN 0.250 nan 8.250 nan 0.000 0.471 2096 P HA -0.086 nan 4.420 nan 0.000 0.316 2096 P C -0.026 177.278 177.300 0.008 0.000 1.413 2096 P CA 0.248 63.354 63.100 0.010 0.000 0.828 2096 P CB 0.218 31.925 31.700 0.011 0.000 1.787 2097 D N -3.784 116.621 120.400 0.008 0.000 2.107 2097 D HA 0.000 4.646 4.640 0.009 0.000 0.458 2097 D C -1.041 175.263 176.300 0.007 0.000 0.958 2097 D CA 0.172 54.176 54.000 0.007 0.000 0.966 2097 D CB 0.068 40.871 40.800 0.007 0.000 1.526 2097 D HN 0.128 nan 8.370 nan 0.000 0.505 2098 D N 1.805 122.210 120.400 0.008 0.000 2.391 2098 D HA 0.177 4.822 4.640 0.009 0.000 0.245 2098 D C 0.513 176.818 176.300 0.010 0.000 1.069 2098 D CA -0.392 53.613 54.000 0.008 0.000 0.831 2098 D CB 2.020 42.826 40.800 0.009 0.000 1.204 2098 D HN 0.006 nan 8.370 nan 0.000 0.503 2099 D N 1.286 121.692 120.400 0.009 0.000 2.133 2099 D HA -0.161 4.484 4.640 0.009 0.000 0.195 2099 D C 1.561 177.868 176.300 0.011 0.000 0.997 2099 D CA 1.458 55.464 54.000 0.009 0.000 0.840 2099 D CB -0.044 40.761 40.800 0.008 0.000 0.947 2099 D HN 0.381 nan 8.370 nan 0.000 0.452 2100 T N 1.257 115.817 114.554 0.011 0.000 2.536 2100 T HA -0.233 4.122 4.350 0.009 0.000 0.263 2100 T C 1.360 176.069 174.700 0.014 0.000 1.115 2100 T CA 1.222 63.330 62.100 0.012 0.000 1.180 2100 T CB -0.247 68.628 68.868 0.011 0.000 0.864 2100 T HN 0.045 nan 8.240 nan 0.000 0.419 2101 R N 1.755 122.264 120.500 0.014 0.000 2.738 2101 R HA 0.244 4.589 4.340 0.009 0.000 0.275 2101 R C 0.254 176.565 176.300 0.018 0.000 1.121 2101 R CA 0.156 56.266 56.100 0.017 0.000 1.207 2101 R CB 0.295 30.604 30.300 0.016 0.000 1.141 2101 R HN 0.069 nan 8.270 nan 0.000 0.571 2102 K N -0.858 119.555 120.400 0.021 0.000 2.240 2102 K HA 0.362 4.687 4.320 0.009 0.000 0.237 2102 K C 0.866 177.478 176.600 0.021 0.000 1.027 2102 K CA 0.014 56.315 56.287 0.023 0.000 0.937 2102 K CB 1.112 33.629 32.500 0.029 0.000 1.171 2102 K HN 0.769 nan 8.250 nan 0.000 0.479 2103 G N -0.325 108.488 108.800 0.021 0.000 2.570 2103 G HA2 -0.057 3.908 3.960 0.009 0.000 0.209 2103 G HA3 -0.057 3.908 3.960 0.009 0.000 0.209 2103 G C -0.002 174.910 174.900 0.021 0.000 1.168 2103 G CA 0.114 45.225 45.100 0.019 0.000 0.831 2103 G HN 0.500 nan 8.290 nan 0.000 0.564 2104 c N 3.312 121.928 118.600 0.026 0.000 2.135 2104 c HA 0.552 5.127 4.570 0.009 0.000 0.345 2104 c C 1.368 175.477 174.090 0.032 0.000 1.067 2104 c CA -1.517 54.828 56.329 0.028 0.000 1.517 2104 c CB -1.441 41.090 42.510 0.035 0.000 1.923 2104 c HN 0.382 nan 8.230 nan 0.000 0.466 2105 V N 2.499 122.428 119.914 0.025 0.000 4.119 2105 V HA -0.044 4.081 4.120 0.009 0.000 0.286 2105 V C 1.403 177.514 176.094 0.027 0.000 0.996 2105 V CA 0.892 63.207 62.300 0.025 0.000 1.027 2105 V CB 0.182 32.015 31.823 0.017 0.000 1.193 2105 V HN 0.713 nan 8.190 nan 0.000 0.454 2106 D N -0.583 119.830 120.400 0.022 0.000 2.348 2106 D HA 0.011 4.656 4.640 0.009 0.000 0.248 2106 D C 0.530 176.827 176.300 -0.005 0.000 1.142 2106 D CA 0.603 54.613 54.000 0.017 0.000 0.904 2106 D CB -0.180 40.629 40.800 0.014 0.000 0.901 2106 D HN 0.698 nan 8.370 nan 0.000 0.523 2107 D N -0.848 119.550 120.400 -0.003 0.000 3.505 2107 D HA 0.149 4.794 4.640 0.009 0.000 0.197 2107 D C 0.164 176.453 176.300 -0.019 0.000 1.138 2107 D CA -0.161 53.827 54.000 -0.020 0.000 1.372 2107 D CB -0.532 40.259 40.800 -0.015 0.000 0.945 2107 D HN 0.023 nan 8.370 nan 0.000 0.175 2108 c N 2.517 121.110 118.600 -0.011 0.000 1.885 2108 c HA -0.117 4.458 4.570 0.009 0.000 0.228 2108 c C 2.024 176.102 174.090 -0.020 0.000 0.901 2108 c CA -0.772 55.554 56.329 -0.004 0.000 3.117 2108 c CB -1.970 40.550 42.510 0.017 0.000 1.789 2108 c HN 0.464 nan 8.230 nan 0.000 0.274 2109 L N 2.500 123.706 121.223 -0.028 0.000 2.230 2109 L HA -0.293 4.052 4.340 0.009 0.000 0.223 2109 L C 2.213 179.050 176.870 -0.054 0.000 1.091 2109 L CA 2.903 57.717 54.840 -0.045 0.000 0.807 2109 L CB -0.989 41.050 42.059 -0.032 0.000 0.896 2109 L HN 0.811 nan 8.230 nan 0.000 0.445 2110 N N -0.509 118.179 118.700 -0.019 0.000 2.039 2110 N HA -0.208 4.537 4.740 0.009 0.000 0.193 2110 N C 1.885 177.369 175.510 -0.044 0.000 1.044 2110 N CA 1.051 54.103 53.050 0.004 0.000 0.847 2110 N CB -0.173 38.352 38.487 0.064 0.000 1.030 2110 N HN 0.254 nan 8.380 nan 0.000 0.422 2111 R N 0.506 120.994 120.500 -0.019 0.000 2.316 2111 R HA -0.097 4.248 4.340 0.009 0.000 0.232 2111 R C 1.365 177.415 176.300 -0.417 0.000 1.137 2111 R CA 0.906 56.946 56.100 -0.100 0.000 1.012 2111 R CB 0.031 30.360 30.300 0.049 0.000 0.859 2111 R HN 0.244 nan 8.270 nan 0.000 0.474 2112 M N 0.385 119.799 119.600 -0.311 0.000 2.419 2112 M HA -0.027 4.458 4.480 0.009 0.000 0.264 2112 M C 1.575 177.608 176.300 -0.446 0.000 1.082 2112 M CA 1.086 56.163 55.300 -0.371 0.000 1.119 2112 M CB -0.062 32.411 32.600 -0.211 0.000 1.398 2112 M HN 0.253 nan 8.290 nan 0.000 0.453 2113 I N -4.755 115.605 120.570 -0.350 0.000 3.531 2113 I HA 0.251 4.426 4.170 0.009 0.000 0.341 2113 I C -0.572 175.464 176.117 -0.136 0.000 1.550 2113 I CA -0.656 60.507 61.300 -0.229 0.000 1.087 2113 I CB -0.733 37.150 38.000 -0.195 0.000 1.408 2113 I HN -0.076 nan 8.210 nan 0.000 0.484 2114 F N 1.678 121.316 119.950 -0.521 0.000 3.019 2114 F HA -0.281 4.251 4.527 0.009 0.000 0.259 2114 F C 0.822 176.384 175.800 -0.398 0.000 0.976 2114 F CA 0.743 58.096 58.000 -1.079 0.000 0.876 2114 F CB -1.235 37.109 39.000 -1.094 0.000 0.784 2114 F HN 0.545 nan 8.300 nan 0.000 0.786 2115 A N 0.499 123.371 122.820 0.087 0.000 2.360 2115 A HA 0.516 4.841 4.320 0.009 0.000 0.309 2115 A C 0.351 178.155 177.584 0.366 0.000 1.311 2115 A CA -0.678 51.561 52.037 0.337 0.000 0.805 2115 A CB 0.447 19.663 19.000 0.360 0.000 1.144 2115 A HN 0.346 nan 8.150 nan 0.000 0.486 2116 E N 0.672 121.164 120.200 0.486 0.000 2.458 2116 E HA 0.031 4.386 4.350 0.009 0.000 0.264 2116 E C -0.230 176.468 176.600 0.163 0.000 1.097 2116 E CA 0.291 56.865 56.400 0.290 0.000 0.973 2116 E CB 0.424 30.204 29.700 0.134 0.000 0.963 2116 E HN 0.686 nan 8.360 nan 0.000 0.451 2117 C N 2.057 121.420 119.300 0.106 0.000 2.536 2117 C HA 0.141 4.606 4.460 0.009 0.000 0.396 2117 C C 0.814 175.833 174.990 0.047 0.000 1.279 2117 C CA -0.701 58.359 59.018 0.071 0.000 2.148 2117 C CB -0.129 27.644 27.740 0.054 0.000 2.584 2117 C HN 0.631 nan 8.230 nan 0.000 0.579 2118 S N 2.716 118.440 115.700 0.040 0.000 2.414 2118 S HA 0.165 4.640 4.470 0.009 0.000 0.290 2118 S C -1.806 172.807 174.600 0.020 0.000 1.160 2118 S CA -0.710 57.506 58.200 0.026 0.000 1.069 2118 S CB 0.372 63.586 63.200 0.022 0.000 1.012 2118 S HN 0.598 nan 8.310 nan 0.000 0.510 2119 P HA -0.267 nan 4.420 nan 0.000 0.222 2119 P C 0.778 178.085 177.300 0.012 0.000 1.155 2119 P CA 1.880 64.988 63.100 0.014 0.000 0.890 2119 P CB -0.368 31.339 31.700 0.012 0.000 0.790 2120 N N -2.458 116.249 118.700 0.011 0.000 2.530 2120 N HA -0.001 4.744 4.740 0.009 0.000 0.216 2120 N C -0.009 175.507 175.510 0.010 0.000 1.315 2120 N CA 0.456 53.511 53.050 0.009 0.000 0.858 2120 N CB -0.315 38.176 38.487 0.007 0.000 1.138 2120 N HN 0.106 nan 8.380 nan 0.000 0.473 2121 T N -1.437 113.124 114.554 0.012 0.000 3.310 2121 T HA -0.014 4.341 4.350 0.009 0.000 0.266 2121 T C 0.274 174.983 174.700 0.014 0.000 0.842 2121 T CA -0.473 61.634 62.100 0.012 0.000 0.815 2121 T CB -0.507 68.369 68.868 0.014 0.000 1.247 2121 T HN 0.497 nan 8.240 nan 0.000 0.697 2122 C N 5.071 124.381 119.300 0.016 0.000 2.592 2122 C HA 0.175 4.640 4.460 0.009 0.000 0.408 2122 C C -0.776 174.222 174.990 0.014 0.000 1.436 2122 C CA -0.976 58.053 59.018 0.018 0.000 1.595 2122 C CB 0.349 28.101 27.740 0.021 0.000 2.487 2122 C HN 0.309 nan 8.230 nan 0.000 0.610 2123 P HA -0.072 nan 4.420 nan 0.000 0.218 2123 P C 1.155 178.461 177.300 0.011 0.000 1.146 2123 P CA 1.466 64.573 63.100 0.011 0.000 0.813 2123 P CB -0.030 31.676 31.700 0.010 0.000 0.778 2124 C N -1.862 117.446 119.300 0.013 0.000 2.626 2124 C HA 0.433 4.898 4.460 0.009 0.000 0.266 2124 C C 1.566 176.563 174.990 0.012 0.000 1.317 2124 C CA 0.221 59.246 59.018 0.013 0.000 1.716 2124 C CB -1.849 25.900 27.740 0.015 0.000 1.819 2124 C HN 0.401 nan 8.230 nan 0.000 0.578 2125 G N 1.002 109.809 108.800 0.011 0.000 2.707 2125 G HA2 -0.353 3.612 3.960 0.009 0.000 0.279 2125 G HA3 -0.353 3.612 3.960 0.009 0.000 0.279 2125 G C 0.792 175.698 174.900 0.011 0.000 1.345 2125 G CA 0.457 45.563 45.100 0.010 0.000 0.912 2125 G HN 0.519 nan 8.290 nan 0.000 0.563 2126 E N -0.496 119.709 120.200 0.009 0.000 2.312 2126 E HA -0.252 4.104 4.350 0.009 0.000 0.209 2126 E C 1.484 178.090 176.600 0.011 0.000 1.047 2126 E CA 1.975 58.381 56.400 0.010 0.000 0.840 2126 E CB -0.066 29.639 29.700 0.008 0.000 0.738 2126 E HN 0.530 nan 8.360 nan 0.000 0.478 2127 Q N 0.478 120.285 119.800 0.012 0.000 2.730 2127 Q HA 0.220 4.565 4.340 0.009 0.000 0.244 2127 Q C -0.826 175.183 176.000 0.015 0.000 1.176 2127 Q CA -0.679 55.132 55.803 0.014 0.000 1.024 2127 Q CB 1.050 29.796 28.738 0.013 0.000 1.215 2127 Q HN 0.262 nan 8.270 nan 0.000 0.542 2128 C N -0.327 118.983 119.300 0.016 0.000 3.156 2128 C HA 0.694 5.159 4.460 0.009 0.000 0.376 2128 C C 0.795 175.797 174.990 0.020 0.000 2.688 2128 C CA -0.237 58.792 59.018 0.018 0.000 1.735 2128 C CB 1.235 28.986 27.740 0.017 0.000 2.823 2128 C HN 0.901 nan 8.230 nan 0.000 0.483 2129 C N -0.227 119.085 119.300 0.020 0.000 4.025 2129 C HA 0.436 4.902 4.460 0.009 0.000 0.318 2129 C C 0.252 175.245 174.990 0.004 0.000 2.299 2129 C CA -0.094 58.936 59.018 0.019 0.000 1.527 2129 C CB -2.271 25.490 27.740 0.034 0.000 2.974 2129 C HN 0.888 nan 8.230 nan 0.000 0.508 2130 N N 1.167 119.871 118.700 0.007 0.000 2.467 2130 N HA 0.235 4.980 4.740 0.009 0.000 0.278 2130 N C 0.464 175.956 175.510 -0.030 0.000 1.306 2130 N CA -0.010 53.045 53.050 0.009 0.000 0.905 2130 N CB 0.188 38.727 38.487 0.087 0.000 1.236 2130 N HN 0.706 nan 8.380 nan 0.000 0.509 2131 Q N -0.521 119.231 119.800 -0.079 0.000 2.064 2131 Q HA 0.204 4.550 4.340 0.009 0.000 0.213 2131 Q C 1.047 176.953 176.000 -0.156 0.000 0.779 2131 Q CA -0.390 55.361 55.803 -0.087 0.000 1.032 2131 Q CB 0.651 29.370 28.738 -0.032 0.000 1.203 2131 Q HN 0.200 nan 8.270 nan 0.000 0.457 2132 R N 0.883 121.236 120.500 -0.245 0.000 2.140 2132 R HA -0.191 4.154 4.340 0.009 0.000 0.250 2132 R C 1.841 177.939 176.300 -0.336 0.000 1.150 2132 R CA 1.827 57.750 56.100 -0.295 0.000 0.966 2132 R CB -0.363 29.621 30.300 -0.527 0.000 0.869 2132 R HN 0.287 nan 8.270 nan 0.000 0.445 2133 I N 0.456 120.701 120.570 -0.542 0.000 2.353 2133 I HA -0.258 3.917 4.170 0.009 0.000 0.248 2133 I C 2.489 178.470 176.117 -0.226 0.000 1.119 2133 I CA 1.234 62.336 61.300 -0.331 0.000 1.417 2133 I CB -0.222 37.572 38.000 -0.343 0.000 1.078 2133 I HN 0.265 nan 8.210 nan 0.000 0.421 2134 Q N 0.702 120.392 119.800 -0.184 0.000 1.942 2134 Q HA -0.152 4.193 4.340 0.009 0.000 0.203 2134 Q C 1.966 177.902 176.000 -0.106 0.000 0.987 2134 Q CA 1.364 57.086 55.803 -0.135 0.000 0.844 2134 Q CB -0.207 28.501 28.738 -0.049 0.000 0.911 2134 Q HN 0.375 nan 8.270 nan 0.000 0.423 2135 R N 0.653 121.142 120.500 -0.020 0.000 2.425 2135 R HA -0.078 4.267 4.340 0.009 0.000 0.206 2135 R C -0.505 175.864 176.300 0.114 0.000 1.117 2135 R CA 0.285 56.423 56.100 0.063 0.000 1.098 2135 R CB -0.723 29.597 30.300 0.032 0.000 0.843 2135 R HN 0.410 nan 8.270 nan 0.000 0.480 2136 H N 0.363 119.439 119.070 0.010 0.000 2.445 2136 H HA -0.150 4.411 4.556 0.008 0.000 0.322 2136 H C -0.446 174.798 175.328 -0.141 0.000 1.053 2136 H CA 0.846 56.831 56.048 -0.105 0.000 1.109 2136 H CB -1.410 28.115 29.762 -0.394 0.000 1.546 2136 H HN 0.464 nan 8.280 nan 0.000 0.397 2137 E N 0.255 120.594 120.200 0.233 0.000 2.452 2137 E HA -0.013 4.342 4.350 0.009 0.000 0.293 2137 E C -0.037 176.768 176.600 0.341 0.000 1.535 2137 E CA -0.396 56.138 56.400 0.222 0.000 1.816 2137 E CB 0.063 29.886 29.700 0.205 0.000 1.494 2137 E HN 0.350 nan 8.360 nan 0.000 0.464 2138 W N 0.756 122.081 121.300 0.042 0.000 2.137 2138 W HA 0.050 4.713 4.660 0.006 0.000 0.344 2138 W C 0.676 177.126 176.519 -0.114 0.000 1.286 2138 W CA -1.316 55.941 57.345 -0.145 0.000 1.240 2138 W CB -0.058 29.335 29.460 -0.112 0.000 1.141 2138 W HN -0.139 nan 8.180 nan 0.000 0.579 2139 V N 2.741 122.690 119.914 0.059 0.000 2.521 2139 V HA -0.071 4.054 4.120 0.009 0.000 0.286 2139 V C 0.384 176.518 176.094 0.068 0.000 1.034 2139 V CA -0.160 62.155 62.300 0.025 0.000 1.045 2139 V CB 0.235 32.029 31.823 -0.049 0.000 0.974 2139 V HN 0.354 nan 8.190 nan 0.000 0.480 2140 Q N 2.974 122.809 119.800 0.057 0.000 3.207 2140 Q HA 0.304 4.649 4.340 0.009 0.000 0.335 2140 Q C 0.260 176.285 176.000 0.041 0.000 1.374 2140 Q CA -0.030 55.807 55.803 0.058 0.000 1.023 2140 Q CB 0.310 29.073 28.738 0.042 0.000 1.576 2140 Q HN 0.940 nan 8.270 nan 0.000 0.515 2141 C N -1.329 117.994 119.300 0.039 0.000 3.774 2141 C HA 0.226 4.691 4.460 0.009 0.000 0.575 2141 C C -0.005 175.005 174.990 0.033 0.000 1.308 2141 C CA -0.636 58.398 59.018 0.028 0.000 2.576 2141 C CB -0.041 27.708 27.740 0.015 0.000 3.741 2141 C HN 0.415 nan 8.230 nan 0.000 0.502 2142 L N 2.867 124.111 121.223 0.035 0.000 2.667 2142 L HA 0.045 4.391 4.340 0.009 0.000 0.296 2142 L C 0.297 177.207 176.870 0.068 0.000 1.252 2142 L CA 1.511 56.380 54.840 0.048 0.000 0.891 2142 L CB -0.346 41.739 42.059 0.043 0.000 1.141 2142 L HN 0.464 nan 8.230 nan 0.000 0.501 2143 E N 3.639 123.891 120.200 0.086 0.000 2.274 2143 E HA 0.313 4.669 4.350 0.009 0.000 0.269 2143 E C -0.628 176.079 176.600 0.179 0.000 0.891 2143 E CA -0.899 55.564 56.400 0.105 0.000 0.784 2143 E CB 1.193 30.937 29.700 0.073 0.000 1.225 2143 E HN 0.519 nan 8.360 nan 0.000 0.412 2144 R N 2.984 123.587 120.500 0.171 0.000 2.707 2144 R HA 0.420 4.765 4.340 0.009 0.000 0.270 2144 R C -0.669 175.866 176.300 0.392 0.000 1.083 2144 R CA 0.243 56.480 56.100 0.229 0.000 1.182 2144 R CB 0.466 30.798 30.300 0.054 0.000 1.084 2144 R HN 0.515 nan 8.270 nan 0.000 0.528 2145 F N -1.273 118.782 119.950 0.175 0.000 2.799 2145 F HA 0.331 4.863 4.527 0.009 0.000 0.316 2145 F C -1.667 174.017 175.800 -0.195 0.000 1.155 2145 F CA -1.242 56.763 58.000 0.007 0.000 0.916 2145 F CB 0.949 39.944 39.000 -0.009 0.000 1.294 2145 F HN 0.344 nan 8.300 nan 0.000 0.447 2146 R N 2.206 122.270 120.500 -0.726 0.000 2.248 2146 R HA 0.625 4.971 4.340 0.009 0.000 0.337 2146 R C -0.519 175.225 176.300 -0.926 0.000 1.085 2146 R CA -0.085 55.462 56.100 -0.921 0.000 0.934 2146 R CB 0.899 30.829 30.300 -0.617 0.000 1.034 2146 R HN 0.737 nan 8.270 nan 0.000 0.465 2147 A N 3.702 125.917 122.820 -1.007 0.000 2.316 2147 A HA 0.216 4.541 4.320 0.009 0.000 0.311 2147 A C 0.454 177.886 177.584 -0.254 0.000 1.339 2147 A CA -0.704 50.975 52.037 -0.596 0.000 0.960 2147 A CB 0.223 18.925 19.000 -0.496 0.000 1.152 2147 A HN 0.834 nan 8.150 nan 0.000 0.547 2148 E N 1.789 121.921 120.200 -0.112 0.000 3.111 2148 E HA -0.306 4.049 4.350 0.009 0.000 0.309 2148 E C 0.580 177.126 176.600 -0.090 0.000 1.044 2148 E CA 2.751 59.108 56.400 -0.070 0.000 1.243 2148 E CB -0.376 29.314 29.700 -0.016 0.000 1.299 2148 E HN 0.857 nan 8.360 nan 0.000 0.434 2149 E N 0.786 120.949 120.200 -0.062 0.000 2.370 2149 E HA 0.160 4.515 4.350 0.009 0.000 0.194 2149 E C -0.045 176.520 176.600 -0.059 0.000 1.057 2149 E CA 0.026 56.393 56.400 -0.055 0.000 1.011 2149 E CB 0.224 29.904 29.700 -0.034 0.000 1.132 2149 E HN 0.198 nan 8.360 nan 0.000 0.450 2150 K N 0.443 120.791 120.400 -0.087 0.000 2.619 2150 K HA 0.196 4.522 4.320 0.009 0.000 0.201 2150 K C 0.723 177.276 176.600 -0.078 0.000 1.090 2150 K CA 0.072 56.316 56.287 -0.072 0.000 1.063 2150 K CB 1.440 33.898 32.500 -0.070 0.000 0.810 2150 K HN 0.248 nan 8.250 nan 0.000 0.506 2151 G N 1.848 110.579 108.800 -0.116 0.000 2.591 2151 G HA2 -0.311 3.654 3.960 0.009 0.000 0.298 2151 G HA3 -0.311 3.654 3.960 0.009 0.000 0.298 2151 G C -0.542 174.173 174.900 -0.307 0.000 1.195 2151 G CA 0.307 45.333 45.100 -0.122 0.000 0.989 2151 G HN 0.261 nan 8.290 nan 0.000 0.551 2152 W N 0.881 122.137 121.300 -0.074 0.000 2.332 2152 W HA 0.624 5.291 4.660 0.012 0.000 0.351 2152 W C 0.779 177.216 176.519 -0.136 0.000 1.195 2152 W CA 0.654 57.913 57.345 -0.144 0.000 1.334 2152 W CB 1.350 30.776 29.460 -0.058 0.000 1.206 2152 W HN 1.114 nan 8.180 nan 0.000 0.637 2153 G N 0.190 108.989 108.800 -0.002 0.000 2.608 2153 G HA2 0.679 4.644 3.960 0.009 0.000 0.291 2153 G HA3 0.679 4.644 3.960 0.009 0.000 0.291 2153 G C -2.115 172.943 174.900 0.265 0.000 1.425 2153 G CA -0.949 44.196 45.100 0.074 0.000 0.787 2153 G HN 0.381 nan 8.290 nan 0.000 0.484 2154 I N 0.307 121.073 120.570 0.326 0.000 2.603 2154 I HA 0.650 4.825 4.170 0.009 0.000 0.300 2154 I C -0.073 176.214 176.117 0.284 0.000 1.017 2154 I CA -0.986 60.499 61.300 0.309 0.000 1.098 2154 I CB 2.351 40.487 38.000 0.228 0.000 1.279 2154 I HN 0.725 nan 8.210 nan 0.000 0.437 2155 R N 2.120 122.739 120.500 0.198 0.000 2.739 2155 R HA 0.640 4.986 4.340 0.009 0.000 0.271 2155 R C -1.426 174.890 176.300 0.027 0.000 1.010 2155 R CA -0.875 55.267 56.100 0.070 0.000 0.897 2155 R CB 1.311 31.559 30.300 -0.086 0.000 1.236 2155 R HN 0.441 nan 8.270 nan 0.000 0.466 2156 T N 0.419 114.972 114.554 -0.002 0.000 2.922 2156 T HA 0.315 4.671 4.350 0.009 0.000 0.285 2156 T C 0.516 175.203 174.700 -0.022 0.000 1.005 2156 T CA -0.964 61.133 62.100 -0.005 0.000 1.061 2156 T CB 1.855 70.720 68.868 -0.004 0.000 1.007 2156 T HN 0.581 nan 8.240 nan 0.000 0.502 2157 K N -0.176 120.217 120.400 -0.011 0.000 2.360 2157 K HA 0.183 4.509 4.320 0.009 0.000 0.196 2157 K C 0.548 177.142 176.600 -0.010 0.000 1.049 2157 K CA 0.092 56.370 56.287 -0.016 0.000 1.049 2157 K CB 0.765 33.261 32.500 -0.006 0.000 0.881 2157 K HN 0.657 nan 8.250 nan 0.000 0.542 2158 E N 1.976 122.173 120.200 -0.004 0.000 2.238 2158 E HA 0.241 4.596 4.350 0.009 0.000 0.267 2158 E C -2.615 173.985 176.600 0.000 0.000 0.887 2158 E CA -2.731 53.669 56.400 -0.000 0.000 0.769 2158 E CB 1.802 31.506 29.700 0.005 0.000 1.187 2158 E HN -0.207 nan 8.360 nan 0.000 0.416 2159 P HA 0.058 nan 4.420 nan 0.000 0.272 2159 P C -0.686 176.620 177.300 0.010 0.000 1.248 2159 P CA 0.023 63.126 63.100 0.005 0.000 0.799 2159 P CB 0.779 32.483 31.700 0.007 0.000 0.997 2160 L N 0.025 121.257 121.223 0.015 0.000 2.528 2160 L HA 0.320 4.665 4.340 0.009 0.000 0.267 2160 L C 0.349 177.238 176.870 0.031 0.000 0.961 2160 L CA -1.094 53.758 54.840 0.021 0.000 0.866 2160 L CB 1.911 43.980 42.059 0.015 0.000 1.248 2160 L HN 0.191 nan 8.230 nan 0.000 0.404 2161 K N 1.588 122.010 120.400 0.038 0.000 2.230 2161 K HA 0.486 4.812 4.320 0.009 0.000 0.253 2161 K C 0.302 176.937 176.600 0.059 0.000 1.008 2161 K CA -0.163 56.151 56.287 0.046 0.000 0.910 2161 K CB 0.926 33.455 32.500 0.048 0.000 0.994 2161 K HN 0.645 nan 8.250 nan 0.000 0.495 2162 A N -0.225 122.634 122.820 0.064 0.000 2.327 2162 A HA 0.467 4.793 4.320 0.009 0.000 0.255 2162 A C 1.192 178.843 177.584 0.111 0.000 1.099 2162 A CA 0.431 52.517 52.037 0.082 0.000 0.801 2162 A CB -0.470 18.573 19.000 0.072 0.000 1.062 2162 A HN 0.854 nan 8.150 nan 0.000 0.496 2163 G N -1.209 107.679 108.800 0.146 0.000 2.205 2163 G HA2 -0.306 3.660 3.960 0.009 0.000 0.269 2163 G HA3 -0.306 3.660 3.960 0.009 0.000 0.269 2163 G C 0.429 175.488 174.900 0.265 0.000 0.977 2163 G CA 0.981 46.202 45.100 0.202 0.000 0.652 2163 G HN 1.126 nan 8.290 nan 0.000 0.539 2164 Q N -0.548 119.372 119.800 0.199 0.000 2.327 2164 Q HA 0.516 4.861 4.340 0.009 0.000 0.254 2164 Q C -0.081 176.024 176.000 0.174 0.000 0.952 2164 Q CA -1.022 54.889 55.803 0.180 0.000 0.884 2164 Q CB 0.320 29.115 28.738 0.095 0.000 1.224 2164 Q HN 0.292 nan 8.270 nan 0.000 0.422 2165 F N 5.112 125.031 119.950 -0.052 0.000 2.504 2165 F HA 0.155 4.687 4.527 0.008 0.000 0.369 2165 F C 0.047 175.685 175.800 -0.271 0.000 1.082 2165 F CA -0.070 57.690 58.000 -0.399 0.000 1.216 2165 F CB 0.356 39.145 39.000 -0.351 0.000 1.108 2165 F HN 0.622 nan 8.300 nan 0.000 0.554 2166 I N 5.719 125.792 120.570 -0.828 0.000 2.947 2166 I HA 0.234 4.409 4.170 0.009 0.000 0.263 2166 I C 0.275 175.834 176.117 -0.931 0.000 1.130 2166 I CA 0.320 61.226 61.300 -0.656 0.000 1.448 2166 I CB 0.337 38.121 38.000 -0.361 0.000 1.222 2166 I HN 0.553 nan 8.210 nan 0.000 0.453 2167 I N 0.017 119.790 120.570 -1.328 0.000 2.614 2167 I HA 0.100 4.276 4.170 0.009 0.000 0.300 2167 I C -1.421 174.150 176.117 -0.909 0.000 1.825 2167 I CA -0.584 59.970 61.300 -1.243 0.000 0.951 2167 I CB 2.040 39.523 38.000 -0.862 0.000 1.487 2167 I HN -0.006 nan 8.210 nan 0.000 0.581 2168 E N 4.763 124.464 120.200 -0.833 0.000 2.301 2168 E HA 0.175 4.530 4.350 0.009 0.000 0.275 2168 E C -1.843 174.564 176.600 -0.321 0.000 1.030 2168 E CA -0.490 55.764 56.400 -0.244 0.000 0.852 2168 E CB 1.186 30.933 29.700 0.079 0.000 1.060 2168 E HN 0.503 nan 8.360 nan 0.000 0.401 2169 Y N 5.717 125.874 120.300 -0.238 0.000 2.477 2169 Y HA 0.283 4.838 4.550 0.008 0.000 0.349 2169 Y C -0.812 175.004 175.900 -0.140 0.000 0.977 2169 Y CA -0.582 57.382 58.100 -0.227 0.000 1.214 2169 Y CB 0.340 38.669 38.460 -0.220 0.000 1.124 2169 Y HN 0.430 nan 8.280 nan 0.000 0.521 2170 L N 5.490 126.535 121.223 -0.297 0.000 2.416 2170 L HA 0.886 5.231 4.340 0.009 0.000 0.263 2170 L C 0.564 177.311 176.870 -0.205 0.000 1.065 2170 L CA -0.498 54.258 54.840 -0.141 0.000 0.798 2170 L CB 1.389 43.416 42.059 -0.053 0.000 1.267 2170 L HN 0.838 nan 8.230 nan 0.000 0.467 2171 G N -0.193 108.551 108.800 -0.093 0.000 2.345 2171 G HA2 0.086 4.051 3.960 0.009 0.000 0.285 2171 G HA3 0.086 4.051 3.960 0.009 0.000 0.285 2171 G C -1.807 173.049 174.900 -0.073 0.000 1.297 2171 G CA -0.808 44.250 45.100 -0.071 0.000 0.875 2171 G HN 0.484 nan 8.290 nan 0.000 0.506 2172 E N 0.182 120.359 120.200 -0.038 0.000 2.046 2172 E HA 0.385 4.740 4.350 0.009 0.000 0.279 2172 E C 0.027 176.579 176.600 -0.079 0.000 0.989 2172 E CA -0.562 55.804 56.400 -0.057 0.000 0.798 2172 E CB 2.461 32.170 29.700 0.014 0.000 1.086 2172 E HN 0.647 nan 8.360 nan 0.000 0.399 2173 V N 4.766 124.574 119.914 -0.176 0.000 2.470 2173 V HA 0.276 4.402 4.120 0.009 0.000 0.276 2173 V C -0.079 175.989 176.094 -0.043 0.000 1.040 2173 V CA -0.120 62.102 62.300 -0.130 0.000 1.008 2173 V CB 0.439 32.147 31.823 -0.192 0.000 0.990 2173 V HN 0.445 nan 8.190 nan 0.000 0.477 2174 V N 3.462 123.363 119.914 -0.023 0.000 3.141 2174 V HA 0.844 4.970 4.120 0.009 0.000 0.312 2174 V C 0.175 176.279 176.094 0.016 0.000 1.157 2174 V CA -0.150 62.162 62.300 0.019 0.000 1.041 2174 V CB 1.436 33.288 31.823 0.048 0.000 1.071 2174 V HN 1.143 nan 8.190 nan 0.000 0.441 2175 S N -0.471 115.254 115.700 0.043 0.000 2.641 2175 S HA 0.268 4.743 4.470 0.009 0.000 0.261 2175 S C 0.918 175.549 174.600 0.052 0.000 1.257 2175 S CA 0.618 58.847 58.200 0.049 0.000 0.983 2175 S CB 0.797 64.031 63.200 0.058 0.000 0.990 2175 S HN 1.008 nan 8.310 nan 0.000 0.572 2176 E N -0.357 119.888 120.200 0.075 0.000 2.106 2176 E HA -0.158 4.198 4.350 0.009 0.000 0.192 2176 E C 1.917 178.601 176.600 0.140 0.000 0.984 2176 E CA 0.816 57.287 56.400 0.119 0.000 0.806 2176 E CB -0.058 29.750 29.700 0.181 0.000 0.750 2176 E HN 0.562 nan 8.360 nan 0.000 0.458 2177 Q N 0.315 120.175 119.800 0.101 0.000 2.137 2177 Q HA -0.150 4.195 4.340 0.009 0.000 0.198 2177 Q C 1.924 177.953 176.000 0.048 0.000 0.960 2177 Q CA 1.200 57.048 55.803 0.074 0.000 0.847 2177 Q CB -0.115 28.655 28.738 0.053 0.000 0.915 2177 Q HN 0.229 nan 8.270 nan 0.000 0.448 2178 E N 0.198 120.430 120.200 0.054 0.000 2.118 2178 E HA -0.175 4.181 4.350 0.009 0.000 0.195 2178 E C 1.579 178.206 176.600 0.045 0.000 0.992 2178 E CA 0.944 57.365 56.400 0.035 0.000 0.804 2178 E CB -0.359 29.370 29.700 0.048 0.000 0.741 2178 E HN 0.251 nan 8.360 nan 0.000 0.458 2179 F N 0.978 120.876 119.950 -0.087 0.000 2.128 2179 F HA 0.031 4.562 4.527 0.005 0.000 0.295 2179 F C 2.086 177.831 175.800 -0.092 0.000 1.100 2179 F CA 1.203 59.132 58.000 -0.118 0.000 1.260 2179 F CB -0.215 38.644 39.000 -0.236 0.000 1.009 2179 F HN -0.076 nan 8.300 nan 0.000 0.476 2180 R N 0.834 121.276 120.500 -0.096 0.000 2.112 2180 R HA -0.224 4.122 4.340 0.009 0.000 0.242 2180 R C 1.884 178.053 176.300 -0.219 0.000 1.137 2180 R CA 1.715 57.737 56.100 -0.130 0.000 0.944 2180 R CB -1.549 28.766 30.300 0.026 0.000 0.857 2180 R HN 0.365 nan 8.270 nan 0.000 0.435 2181 N N 0.855 119.458 118.700 -0.162 0.000 2.036 2181 N HA -0.177 4.568 4.740 0.009 0.000 0.195 2181 N C 1.837 177.162 175.510 -0.309 0.000 1.037 2181 N CA 1.382 54.325 53.050 -0.180 0.000 0.855 2181 N CB -0.431 37.980 38.487 -0.127 0.000 1.033 2181 N HN 0.304 nan 8.380 nan 0.000 0.423 2182 R N -0.124 120.128 120.500 -0.412 0.000 2.120 2182 R HA -0.029 4.316 4.340 0.009 0.000 0.234 2182 R C 1.924 177.685 176.300 -0.898 0.000 1.123 2182 R CA 0.926 56.601 56.100 -0.708 0.000 0.975 2182 R CB -0.273 29.615 30.300 -0.686 0.000 0.866 2182 R HN 0.155 nan 8.270 nan 0.000 0.446 2183 M N 0.092 119.278 119.600 -0.690 0.000 2.358 2183 M HA -0.070 4.416 4.480 0.009 0.000 0.264 2183 M C 1.567 177.709 176.300 -0.263 0.000 1.064 2183 M CA 1.356 56.362 55.300 -0.491 0.000 1.093 2183 M CB 0.109 32.412 32.600 -0.496 0.000 1.401 2183 M HN 0.126 nan 8.290 nan 0.000 0.440 2184 I N -1.787 118.637 120.570 -0.243 0.000 4.338 2184 I HA 0.108 4.283 4.170 0.009 0.000 0.315 2184 I C 1.801 177.840 176.117 -0.130 0.000 1.262 2184 I CA 0.513 61.747 61.300 -0.110 0.000 1.298 2184 I CB -0.071 37.891 38.000 -0.064 0.000 1.257 2184 I HN 0.282 nan 8.210 nan 0.000 0.444 2185 E N -0.086 119.981 120.200 -0.221 0.000 2.285 2185 E HA -0.150 4.205 4.350 0.009 0.000 0.194 2185 E C 1.390 177.837 176.600 -0.256 0.000 0.997 2185 E CA 1.081 57.351 56.400 -0.217 0.000 0.845 2185 E CB 0.304 29.873 29.700 -0.218 0.000 0.782 2185 E HN 0.627 nan 8.360 nan 0.000 0.491 2186 Q N -1.742 117.829 119.800 -0.380 0.000 2.485 2186 Q HA 0.053 4.398 4.340 0.009 0.000 0.228 2186 Q C 0.184 176.025 176.000 -0.265 0.000 0.763 2186 Q CA -0.109 55.467 55.803 -0.379 0.000 0.959 2186 Q CB 0.405 28.801 28.738 -0.570 0.000 1.314 2186 Q HN 0.178 nan 8.270 nan 0.000 0.508 2187 Y N 1.114 121.231 120.300 -0.304 0.000 2.627 2187 Y HA 0.101 4.656 4.550 0.008 0.000 0.339 2187 Y C 1.419 177.275 175.900 -0.074 0.000 1.137 2187 Y CA -0.198 57.674 58.100 -0.379 0.000 1.361 2187 Y CB -1.129 36.866 38.460 -0.774 0.000 1.180 2187 Y HN 0.298 nan 8.280 nan 0.000 0.512 2188 H N 1.433 120.513 119.070 0.017 0.000 2.472 2188 H HA -0.213 4.349 4.556 0.009 0.000 0.295 2188 H C 0.832 176.230 175.328 0.118 0.000 1.051 2188 H CA 2.139 58.209 56.048 0.038 0.000 1.138 2188 H CB -0.041 29.730 29.762 0.015 0.000 1.404 2188 H HN 0.231 nan 8.280 nan 0.000 0.603 2189 N N 0.972 119.746 118.700 0.124 0.000 2.968 2189 N HA 0.082 4.827 4.740 0.009 0.000 0.271 2189 N C -1.726 173.913 175.510 0.215 0.000 1.174 2189 N CA 0.127 53.214 53.050 0.061 0.000 1.096 2189 N CB -0.545 38.010 38.487 0.113 0.000 1.403 2189 N HN 0.400 nan 8.380 nan 0.000 0.522 2190 H N -1.079 118.049 119.070 0.096 0.000 2.637 2190 H HA 0.332 4.894 4.556 0.010 0.000 0.363 2190 H C 0.948 176.360 175.328 0.140 0.000 1.131 2190 H CA -0.520 55.626 56.048 0.163 0.000 1.183 2190 H CB 1.676 31.602 29.762 0.273 0.000 1.637 2190 H HN 0.336 nan 8.280 nan 0.000 0.531 2191 S N 1.322 117.083 115.700 0.102 0.000 2.398 2191 S HA 0.053 4.528 4.470 0.009 0.000 0.220 2191 S C 0.374 175.067 174.600 0.155 0.000 1.046 2191 S CA 0.108 58.372 58.200 0.106 0.000 0.953 2191 S CB 0.218 63.448 63.200 0.050 0.000 0.856 2191 S HN 0.578 nan 8.310 nan 0.000 0.506 2192 D N 1.013 121.523 120.400 0.184 0.000 2.411 2192 D HA 0.233 4.879 4.640 0.009 0.000 0.251 2192 D C -0.618 175.751 176.300 0.115 0.000 1.201 2192 D CA 0.071 54.136 54.000 0.109 0.000 0.996 2192 D CB 0.307 41.130 40.800 0.038 0.000 1.101 2192 D HN 0.315 nan 8.370 nan 0.000 0.504 2193 H N 0.525 119.470 119.070 -0.208 0.000 2.991 2193 H HA 0.166 4.728 4.556 0.009 0.000 0.304 2193 H C -1.254 173.817 175.328 -0.429 0.000 1.040 2193 H CA -0.475 55.491 56.048 -0.136 0.000 1.410 2193 H CB -0.147 29.642 29.762 0.044 0.000 1.529 2193 H HN 0.274 nan 8.280 nan 0.000 0.509 2194 Y N 4.136 124.116 120.300 -0.534 0.000 2.907 2194 Y HA 0.330 4.886 4.550 0.011 0.000 0.332 2194 Y C 0.236 176.103 175.900 -0.055 0.000 1.211 2194 Y CA -0.573 57.303 58.100 -0.374 0.000 1.387 2194 Y CB 0.153 38.220 38.460 -0.655 0.000 1.396 2194 Y HN 0.588 nan 8.280 nan 0.000 0.519 2195 C N 0.841 120.247 119.300 0.177 0.000 3.276 2195 C HA 0.699 5.165 4.460 0.009 0.000 0.394 2195 C C -1.419 173.536 174.990 -0.058 0.000 1.065 2195 C CA -1.583 57.485 59.018 0.083 0.000 1.159 2195 C CB -0.011 27.675 27.740 -0.089 0.000 1.527 2195 C HN 0.544 nan 8.230 nan 0.000 0.571 2196 L N 2.622 123.723 121.223 -0.204 0.000 2.322 2196 L HA 0.561 4.907 4.340 0.009 0.000 0.269 2196 L C 0.308 177.103 176.870 -0.126 0.000 1.012 2196 L CA -0.585 54.109 54.840 -0.244 0.000 0.815 2196 L CB 1.128 42.852 42.059 -0.559 0.000 1.295 2196 L HN 0.771 nan 8.230 nan 0.000 0.438 2197 N N 0.813 119.507 118.700 -0.010 0.000 2.520 2197 N HA 0.116 4.862 4.740 0.009 0.000 0.273 2197 N C 0.209 175.700 175.510 -0.032 0.000 1.155 2197 N CA -0.106 52.975 53.050 0.052 0.000 0.967 2197 N CB 1.945 40.500 38.487 0.113 0.000 1.092 2197 N HN 0.435 nan 8.380 nan 0.000 0.457 2198 L N 2.336 123.540 121.223 -0.031 0.000 2.630 2198 L HA 0.416 4.761 4.340 0.009 0.000 0.180 2198 L C 0.064 176.896 176.870 -0.064 0.000 1.221 2198 L CA 1.301 56.114 54.840 -0.045 0.000 0.853 2198 L CB 0.075 42.130 42.059 -0.006 0.000 1.172 2198 L HN 0.590 nan 8.230 nan 0.000 0.508 2199 D N -1.703 118.692 120.400 -0.009 0.000 2.734 2199 D HA 0.108 4.753 4.640 0.009 0.000 0.224 2199 D C -0.961 175.377 176.300 0.063 0.000 1.222 2199 D CA 0.340 54.331 54.000 -0.016 0.000 0.761 2199 D CB 1.610 42.369 40.800 -0.068 0.000 1.569 2199 D HN 0.173 nan 8.370 nan 0.000 0.477 2200 S N 1.454 117.192 115.700 0.064 0.000 3.550 2200 S HA -0.099 4.376 4.470 0.009 0.000 0.372 2200 S C 1.268 175.921 174.600 0.088 0.000 0.966 2200 S CA 2.022 60.272 58.200 0.083 0.000 1.229 2200 S CB -1.668 61.593 63.200 0.101 0.000 0.917 2200 S HN 1.311 nan 8.310 nan 0.000 0.496 2201 G N 0.279 109.139 108.800 0.100 0.000 2.435 2201 G HA2 -0.397 3.568 3.960 0.009 0.000 0.245 2201 G HA3 -0.397 3.568 3.960 0.009 0.000 0.245 2201 G C 0.229 175.182 174.900 0.089 0.000 1.073 2201 G CA 0.529 45.708 45.100 0.132 0.000 0.638 2201 G HN 0.666 nan 8.290 nan 0.000 0.521 2202 M N 1.113 120.753 119.600 0.065 0.000 2.248 2202 M HA 0.377 4.862 4.480 0.009 0.000 0.343 2202 M C 0.356 176.642 176.300 -0.023 0.000 1.243 2202 M CA 0.626 55.946 55.300 0.032 0.000 1.025 2202 M CB 0.749 33.392 32.600 0.071 0.000 1.759 2202 M HN 0.057 nan 8.290 nan 0.000 0.452 2203 V N 4.618 124.463 119.914 -0.116 0.000 2.960 2203 V HA 0.512 4.638 4.120 0.009 0.000 0.315 2203 V C -0.214 175.765 176.094 -0.192 0.000 1.087 2203 V CA -0.804 61.353 62.300 -0.239 0.000 0.982 2203 V CB 2.456 33.908 31.823 -0.618 0.000 1.039 2203 V HN 0.669 nan 8.190 nan 0.000 0.437 2204 I N 2.537 123.005 120.570 -0.171 0.000 2.337 2204 I HA 0.283 4.458 4.170 0.009 0.000 0.285 2204 I C -0.613 175.473 176.117 -0.053 0.000 1.041 2204 I CA -0.249 61.011 61.300 -0.066 0.000 1.199 2204 I CB 1.062 39.095 38.000 0.055 0.000 1.370 2204 I HN 0.572 nan 8.210 nan 0.000 0.470 2205 D N 4.478 124.839 120.400 -0.065 0.000 2.308 2205 D HA 0.195 4.840 4.640 0.009 0.000 0.251 2205 D C 0.481 176.846 176.300 0.109 0.000 1.127 2205 D CA -0.098 53.928 54.000 0.042 0.000 0.876 2205 D CB 1.166 42.070 40.800 0.173 0.000 1.176 2205 D HN 0.479 nan 8.370 nan 0.000 0.446 2206 S N 2.432 118.214 115.700 0.136 0.000 2.902 2206 S HA 0.085 4.561 4.470 0.009 0.000 0.250 2206 S C 0.737 175.268 174.600 -0.115 0.000 1.046 2206 S CA -0.550 57.646 58.200 -0.006 0.000 1.069 2206 S CB -0.523 62.599 63.200 -0.130 0.000 0.967 2206 S HN 0.414 nan 8.310 nan 0.000 0.530 2207 Y N 2.418 122.606 120.300 -0.186 0.000 2.373 2207 Y HA 0.150 4.705 4.550 0.008 0.000 0.293 2207 Y C 2.480 178.232 175.900 -0.246 0.000 1.129 2207 Y CA 0.963 58.821 58.100 -0.403 0.000 1.226 2207 Y CB 0.060 38.112 38.460 -0.680 0.000 1.000 2207 Y HN 0.340 nan 8.280 nan 0.000 0.549 2208 R N -1.926 118.618 120.500 0.074 0.000 2.435 2208 R HA 0.346 4.691 4.340 0.009 0.000 0.221 2208 R C -0.292 176.064 176.300 0.095 0.000 0.885 2208 R CA 0.228 56.381 56.100 0.089 0.000 1.018 2208 R CB 0.676 31.050 30.300 0.124 0.000 1.259 2208 R HN 0.106 nan 8.270 nan 0.000 0.597 2209 M N -0.499 119.141 119.600 0.066 0.000 2.550 2209 M HA 0.632 5.117 4.480 0.009 0.000 0.292 2209 M C -0.482 175.821 176.300 0.005 0.000 1.221 2209 M CA -0.829 54.523 55.300 0.085 0.000 0.873 2209 M CB 3.012 35.645 32.600 0.056 0.000 1.727 2209 M HN 0.194 nan 8.290 nan 0.000 0.459 2210 G N 1.269 110.091 108.800 0.037 0.000 2.357 2210 G HA2 0.139 4.104 3.960 0.009 0.000 0.289 2210 G HA3 0.139 4.104 3.960 0.009 0.000 0.289 2210 G C -2.210 172.653 174.900 -0.062 0.000 1.302 2210 G CA -0.714 44.316 45.100 -0.116 0.000 0.936 2210 G HN 0.909 nan 8.290 nan 0.000 0.513 2211 N N -1.161 117.417 118.700 -0.204 0.000 2.989 2211 N HA 0.496 5.241 4.740 0.009 0.000 0.338 2211 N C 0.889 176.275 175.510 -0.206 0.000 1.369 2211 N CA -0.181 52.813 53.050 -0.092 0.000 0.794 2211 N CB 0.347 38.787 38.487 -0.079 0.000 1.359 2211 N HN 0.377 nan 8.380 nan 0.000 0.609 2212 E N -0.224 119.955 120.200 -0.035 0.000 2.171 2212 E HA -0.183 4.172 4.350 0.009 0.000 0.197 2212 E C 1.715 178.326 176.600 0.019 0.000 0.997 2212 E CA 1.579 58.045 56.400 0.111 0.000 0.810 2212 E CB -0.882 28.886 29.700 0.113 0.000 0.738 2212 E HN 0.681 nan 8.360 nan 0.000 0.467 2213 A N 2.103 124.805 122.820 -0.196 0.000 1.986 2213 A HA -0.257 4.068 4.320 0.009 0.000 0.220 2213 A C 2.164 179.653 177.584 -0.158 0.000 1.171 2213 A CA 1.947 53.882 52.037 -0.170 0.000 0.640 2213 A CB -0.756 18.077 19.000 -0.280 0.000 0.811 2213 A HN 0.362 nan 8.150 nan 0.000 0.451 2214 R N -1.676 118.566 120.500 -0.431 0.000 2.249 2214 R HA -0.101 4.245 4.340 0.009 0.000 0.230 2214 R C 0.659 176.704 176.300 -0.425 0.000 1.121 2214 R CA 1.667 57.497 56.100 -0.450 0.000 0.997 2214 R CB -0.543 29.342 30.300 -0.691 0.000 0.867 2214 R HN 0.421 nan 8.270 nan 0.000 0.465 2215 F N 1.135 121.081 119.950 -0.007 0.000 2.693 2215 F HA 0.368 4.901 4.527 0.009 0.000 0.303 2215 F C 0.609 176.477 175.800 0.113 0.000 1.097 2215 F CA -0.552 57.484 58.000 0.060 0.000 1.330 2215 F CB 0.250 39.283 39.000 0.055 0.000 1.067 2215 F HN -0.134 nan 8.300 nan 0.000 0.565 2216 I N 0.994 121.728 120.570 0.272 0.000 2.441 2216 I HA 0.063 4.239 4.170 0.009 0.000 0.287 2216 I C 0.385 176.666 176.117 0.274 0.000 1.049 2216 I CA -0.293 61.192 61.300 0.307 0.000 1.381 2216 I CB 0.319 38.559 38.000 0.400 0.000 1.409 2216 I HN 0.018 nan 8.210 nan 0.000 0.523 2217 N N 4.077 122.869 118.700 0.154 0.000 2.408 2217 N HA 0.128 4.874 4.740 0.009 0.000 0.260 2217 N C -0.360 175.008 175.510 -0.236 0.000 1.242 2217 N CA -0.336 52.722 53.050 0.013 0.000 0.959 2217 N CB 0.637 39.117 38.487 -0.012 0.000 1.201 2217 N HN 0.555 nan 8.380 nan 0.000 0.511 2218 H N -0.248 118.404 119.070 -0.697 0.000 2.481 2218 H HA 0.334 4.895 4.556 0.008 0.000 0.339 2218 H C -1.012 174.006 175.328 -0.516 0.000 1.131 2218 H CA -0.022 55.409 56.048 -1.029 0.000 1.301 2218 H CB 1.131 29.823 29.762 -1.783 0.000 1.476 2218 H HN 0.400 nan 8.280 nan 0.000 0.529 2219 S N 2.474 117.549 115.700 -1.042 0.000 2.546 2219 S HA 0.276 4.752 4.470 0.009 0.000 0.274 2219 S C 0.460 174.615 174.600 -0.742 0.000 1.121 2219 S CA -0.708 57.132 58.200 -0.600 0.000 0.887 2219 S CB 0.711 63.697 63.200 -0.356 0.000 1.094 2219 S HN 0.765 nan 8.310 nan 0.000 0.474 2220 C N 1.750 120.784 119.300 -0.444 0.000 2.539 2220 C HA 0.280 4.746 4.460 0.009 0.000 0.268 2220 C C 0.839 175.459 174.990 -0.617 0.000 1.395 2220 C CA 0.117 58.900 59.018 -0.391 0.000 1.757 2220 C CB -1.243 26.399 27.740 -0.163 0.000 1.851 2220 C HN 0.855 nan 8.230 nan 0.000 0.545 2221 D N 0.345 120.276 120.400 -0.782 0.000 2.502 2221 D HA 0.286 4.932 4.640 0.009 0.000 0.301 2221 D C -2.690 173.404 176.300 -0.345 0.000 1.202 2221 D CA -1.550 52.035 54.000 -0.692 0.000 0.878 2221 D CB 0.395 40.518 40.800 -1.129 0.000 1.062 2221 D HN 0.124 nan 8.370 nan 0.000 0.499 2222 P HA 0.161 nan 4.420 nan 0.000 0.269 2222 P C 0.180 177.466 177.300 -0.023 0.000 1.215 2222 P CA -0.105 62.936 63.100 -0.098 0.000 0.780 2222 P CB 0.651 32.345 31.700 -0.011 0.000 0.898 2223 N N -0.555 118.156 118.700 0.017 0.000 2.184 2223 N HA 0.126 4.872 4.740 0.009 0.000 0.206 2223 N C -0.686 174.870 175.510 0.076 0.000 1.151 2223 N CA 0.072 53.145 53.050 0.040 0.000 0.878 2223 N CB -0.059 38.447 38.487 0.032 0.000 1.014 2223 N HN 0.187 nan 8.380 nan 0.000 0.512 2224 C N -0.088 119.278 119.300 0.110 0.000 2.994 2224 C HA 0.657 5.122 4.460 0.009 0.000 0.304 2224 C C -0.955 174.146 174.990 0.186 0.000 1.273 2224 C CA -1.149 57.952 59.018 0.140 0.000 1.537 2224 C CB 2.096 29.916 27.740 0.134 0.000 2.001 2224 C HN 0.481 nan 8.230 nan 0.000 0.471 2225 E N 1.707 122.000 120.200 0.155 0.000 2.292 2225 E HA 0.481 4.837 4.350 0.009 0.000 0.272 2225 E C -1.369 175.217 176.600 -0.023 0.000 0.881 2225 E CA -0.567 55.907 56.400 0.125 0.000 0.754 2225 E CB 1.315 31.082 29.700 0.111 0.000 1.201 2225 E HN 0.579 nan 8.360 nan 0.000 0.425 2226 M N 3.007 122.390 119.600 -0.362 0.000 2.180 2226 M HA 0.248 4.733 4.480 0.009 0.000 0.358 2226 M C -0.428 175.678 176.300 -0.324 0.000 1.233 2226 M CA 0.104 55.131 55.300 -0.455 0.000 1.114 2226 M CB 0.956 33.047 32.600 -0.849 0.000 1.594 2226 M HN 0.523 nan 8.290 nan 0.000 0.467 2227 Q N 1.712 121.511 119.800 -0.001 0.000 2.365 2227 Q HA 0.438 4.784 4.340 0.009 0.000 0.269 2227 Q C -0.579 175.470 176.000 0.081 0.000 1.061 2227 Q CA -0.851 54.926 55.803 -0.043 0.000 0.816 2227 Q CB 3.010 31.753 28.738 0.009 0.000 1.325 2227 Q HN 0.408 nan 8.270 nan 0.000 0.446 2228 K N 2.345 122.656 120.400 -0.149 0.000 2.264 2228 K HA 0.277 4.603 4.320 0.009 0.000 0.277 2228 K C -1.620 174.995 176.600 0.026 0.000 1.067 2228 K CA -0.229 56.021 56.287 -0.061 0.000 0.900 2228 K CB 0.555 32.898 32.500 -0.261 0.000 1.124 2228 K HN 0.470 nan 8.250 nan 0.000 0.469 2229 W N 1.411 122.745 121.300 0.056 0.000 2.689 2229 W HA 0.236 4.901 4.660 0.008 0.000 0.340 2229 W C 0.224 176.879 176.519 0.227 0.000 1.060 2229 W CA -0.650 56.802 57.345 0.178 0.000 1.218 2229 W CB 1.813 31.368 29.460 0.158 0.000 1.410 2229 W HN 0.416 nan 8.180 nan 0.000 0.528 2230 S N 2.251 118.194 115.700 0.405 0.000 2.416 2230 S HA 0.509 4.984 4.470 0.009 0.000 0.287 2230 S C -0.990 173.679 174.600 0.115 0.000 1.139 2230 S CA -0.438 57.812 58.200 0.083 0.000 1.058 2230 S CB -0.118 62.849 63.200 -0.389 0.000 0.967 2230 S HN 0.267 nan 8.310 nan 0.000 0.495 2231 V N 6.327 126.286 119.914 0.076 0.000 2.328 2231 V HA 0.366 4.491 4.120 0.009 0.000 0.278 2231 V C 0.788 176.878 176.094 -0.007 0.000 1.021 2231 V CA -0.557 61.780 62.300 0.062 0.000 0.838 2231 V CB 0.403 32.265 31.823 0.066 0.000 0.999 2231 V HN 1.096 nan 8.190 nan 0.000 0.447 2232 N N 4.181 122.876 118.700 -0.009 0.000 2.693 2232 N HA -0.233 4.512 4.740 0.009 0.000 0.249 2232 N C 0.963 176.427 175.510 -0.077 0.000 1.119 2232 N CA 1.950 54.982 53.050 -0.030 0.000 0.717 2232 N CB -1.002 37.475 38.487 -0.018 0.000 1.071 2232 N HN 1.558 nan 8.380 nan 0.000 0.555 2233 G N -3.351 105.367 108.800 -0.137 0.000 2.176 2233 G HA2 -0.174 3.792 3.960 0.009 0.000 0.232 2233 G HA3 -0.174 3.792 3.960 0.009 0.000 0.232 2233 G C -0.202 174.538 174.900 -0.266 0.000 0.986 2233 G CA 0.087 45.057 45.100 -0.216 0.000 0.643 2233 G HN 0.883 nan 8.290 nan 0.000 0.522 2234 V N 1.191 120.988 119.914 -0.195 0.000 2.483 2234 V HA 0.453 4.579 4.120 0.009 0.000 0.297 2234 V C 0.131 176.205 176.094 -0.034 0.000 1.027 2234 V CA -1.206 61.008 62.300 -0.143 0.000 0.855 2234 V CB 1.333 33.114 31.823 -0.069 0.000 0.995 2234 V HN 0.273 nan 8.190 nan 0.000 0.424 2235 Y N 4.980 125.284 120.300 0.006 0.000 2.650 2235 Y HA 0.262 4.817 4.550 0.008 0.000 0.331 2235 Y C 1.043 177.002 175.900 0.099 0.000 1.165 2235 Y CA 0.247 58.372 58.100 0.042 0.000 1.473 2235 Y CB 0.433 38.912 38.460 0.032 0.000 1.224 2235 Y HN 0.493 nan 8.280 nan 0.000 0.533 2236 R N 3.673 124.355 120.500 0.302 0.000 2.837 2236 R HA 0.614 4.959 4.340 0.009 0.000 0.271 2236 R C -1.449 174.970 176.300 0.199 0.000 0.993 2236 R CA -1.212 55.020 56.100 0.220 0.000 0.931 2236 R CB 2.429 32.840 30.300 0.185 0.000 1.206 2236 R HN 0.593 nan 8.270 nan 0.000 0.474 2237 I N 0.699 121.354 120.570 0.141 0.000 2.406 2237 I HA 0.405 4.581 4.170 0.009 0.000 0.290 2237 I C 0.325 176.519 176.117 0.128 0.000 0.999 2237 I CA -0.502 60.864 61.300 0.111 0.000 1.124 2237 I CB 2.161 40.145 38.000 -0.026 0.000 1.289 2237 I HN 0.650 nan 8.210 nan 0.000 0.441 2238 G N 5.496 114.432 108.800 0.227 0.000 2.453 2238 G HA2 0.643 4.608 3.960 0.009 0.000 0.323 2238 G HA3 0.643 4.608 3.960 0.009 0.000 0.323 2238 G C -1.610 173.397 174.900 0.178 0.000 1.198 2238 G CA -0.575 44.676 45.100 0.252 0.000 0.959 2238 G HN 0.397 nan 8.290 nan 0.000 0.482 2239 L N 1.175 122.334 121.223 -0.106 0.000 2.265 2239 L HA 0.657 5.002 4.340 0.009 0.000 0.289 2239 L C -1.416 175.316 176.870 -0.231 0.000 1.033 2239 L CA -0.912 53.845 54.840 -0.138 0.000 0.814 2239 L CB 0.362 42.281 42.059 -0.234 0.000 1.203 2239 L HN 0.443 nan 8.230 nan 0.000 0.423 2240 Y N 3.488 123.821 120.300 0.054 0.000 2.468 2240 Y HA 0.745 5.300 4.550 0.008 0.000 0.342 2240 Y C 0.503 176.446 175.900 0.072 0.000 1.021 2240 Y CA -0.775 57.392 58.100 0.112 0.000 1.079 2240 Y CB 1.648 40.228 38.460 0.199 0.000 1.226 2240 Y HN 0.726 nan 8.280 nan 0.000 0.460 2241 A N 2.777 125.713 122.820 0.192 0.000 2.371 2241 A HA 0.437 4.762 4.320 0.009 0.000 0.257 2241 A C 0.439 178.113 177.584 0.149 0.000 1.089 2241 A CA -0.231 51.886 52.037 0.132 0.000 0.794 2241 A CB 0.289 19.341 19.000 0.088 0.000 1.029 2241 A HN 1.013 nan 8.150 nan 0.000 0.488 2242 L N 0.600 121.891 121.223 0.112 0.000 2.316 2242 L HA 0.171 4.516 4.340 0.009 0.000 0.207 2242 L C 0.997 177.913 176.870 0.076 0.000 1.070 2242 L CA 0.779 55.677 54.840 0.097 0.000 0.820 2242 L CB -0.151 41.958 42.059 0.082 0.000 0.992 2242 L HN 0.859 nan 8.230 nan 0.000 0.466 2243 K N -0.526 119.913 120.400 0.065 0.000 2.435 2243 K HA 0.403 4.728 4.320 0.009 0.000 0.251 2243 K C -1.431 175.198 176.600 0.048 0.000 0.954 2243 K CA -0.900 55.419 56.287 0.053 0.000 0.820 2243 K CB 1.922 34.448 32.500 0.043 0.000 1.292 2243 K HN -0.283 nan 8.250 nan 0.000 0.436 2244 D N 1.611 122.037 120.400 0.043 0.000 2.443 2244 D HA 0.080 4.725 4.640 0.009 0.000 0.234 2244 D C -0.396 175.922 176.300 0.029 0.000 1.172 2244 D CA 0.826 54.847 54.000 0.036 0.000 0.878 2244 D CB 0.352 41.172 40.800 0.032 0.000 1.204 2244 D HN 0.385 nan 8.370 nan 0.000 0.453 2245 M N 1.838 121.452 119.600 0.024 0.000 2.386 2245 M HA 0.356 4.841 4.480 0.009 0.000 0.293 2245 M C -2.619 173.686 176.300 0.009 0.000 1.120 2245 M CA -1.905 53.405 55.300 0.017 0.000 0.909 2245 M CB 2.919 35.529 32.600 0.017 0.000 1.661 2245 M HN 0.139 nan 8.290 nan 0.000 0.452 2246 P HA 0.299 nan 4.420 nan 0.000 0.284 2246 P C -0.734 176.558 177.300 -0.013 0.000 1.253 2246 P CA -0.339 62.759 63.100 -0.003 0.000 0.800 2246 P CB 0.918 32.616 31.700 -0.004 0.000 0.961 2247 A N 2.453 125.264 122.820 -0.014 0.000 2.584 2247 A HA 0.353 4.678 4.320 0.009 0.000 0.239 2247 A C 1.495 179.053 177.584 -0.043 0.000 1.043 2247 A CA 1.120 53.142 52.037 -0.024 0.000 0.756 2247 A CB -1.506 17.483 19.000 -0.019 0.000 0.963 2247 A HN 0.920 nan 8.150 nan 0.000 0.511 2248 G N 1.118 109.880 108.800 -0.064 0.000 2.218 2248 G HA2 -0.149 3.816 3.960 0.009 0.000 0.216 2248 G HA3 -0.149 3.816 3.960 0.009 0.000 0.216 2248 G C 0.626 175.449 174.900 -0.129 0.000 0.994 2248 G CA 0.532 45.566 45.100 -0.111 0.000 0.637 2248 G HN 1.643 nan 8.290 nan 0.000 0.505 2249 T N 1.062 115.573 114.554 -0.072 0.000 2.870 2249 T HA 0.425 4.780 4.350 0.009 0.000 0.300 2249 T C 0.413 175.095 174.700 -0.031 0.000 0.989 2249 T CA 0.568 62.641 62.100 -0.046 0.000 1.139 2249 T CB 0.852 69.711 68.868 -0.014 0.000 0.920 2249 T HN 0.449 nan 8.240 nan 0.000 0.537 2250 E N 5.405 125.603 120.200 -0.004 0.000 2.290 2250 E HA 0.213 4.568 4.350 0.009 0.000 0.277 2250 E C -0.278 176.377 176.600 0.090 0.000 1.035 2250 E CA -0.561 55.890 56.400 0.085 0.000 0.873 2250 E CB 0.440 30.251 29.700 0.185 0.000 1.029 2250 E HN 0.609 nan 8.360 nan 0.000 0.419 2251 L N 4.135 125.425 121.223 0.111 0.000 2.439 2251 L HA 0.319 4.665 4.340 0.009 0.000 0.269 2251 L C 0.443 177.390 176.870 0.128 0.000 1.179 2251 L CA -0.108 54.794 54.840 0.104 0.000 0.828 2251 L CB 0.849 42.969 42.059 0.102 0.000 1.106 2251 L HN 0.751 nan 8.230 nan 0.000 0.467 2252 T N -0.882 113.746 114.554 0.124 0.000 2.840 2252 T HA 0.607 4.962 4.350 0.009 0.000 0.317 2252 T C -1.064 173.743 174.700 0.178 0.000 1.401 2252 T CA -0.871 61.287 62.100 0.097 0.000 1.028 2252 T CB 1.734 70.580 68.868 -0.038 0.000 1.317 2252 T HN 0.586 nan 8.240 nan 0.000 0.495 2253 Y N -1.064 119.247 120.300 0.019 0.000 2.655 2253 Y HA 0.764 5.320 4.550 0.009 0.000 0.336 2253 Y C -1.342 174.554 175.900 -0.007 0.000 1.154 2253 Y CA -1.297 56.848 58.100 0.075 0.000 1.055 2253 Y CB 1.191 39.756 38.460 0.176 0.000 1.295 2253 Y HN 0.649 nan 8.280 nan 0.000 0.465 2254 D N 1.526 122.053 120.400 0.211 0.000 2.365 2254 D HA 0.117 4.763 4.640 0.009 0.000 0.237 2254 D C 0.071 176.526 176.300 0.259 0.000 1.190 2254 D CA -0.025 53.940 54.000 -0.058 0.000 0.867 2254 D CB 0.283 41.072 40.800 -0.019 0.000 1.050 2254 D HN 0.821 nan 8.370 nan 0.000 0.491 2255 Y N 2.510 122.866 120.300 0.093 0.000 2.716 2255 Y HA -0.151 4.405 4.550 0.010 0.000 0.302 2255 Y C 1.930 177.782 175.900 -0.080 0.000 1.160 2255 Y CA -0.042 58.113 58.100 0.091 0.000 1.362 2255 Y CB 0.109 38.584 38.460 0.025 0.000 0.988 2255 Y HN 0.467 nan 8.280 nan 0.000 0.546 2256 N N 0.510 119.115 118.700 -0.159 0.000 2.062 2256 N HA -0.157 4.588 4.740 0.009 0.000 0.191 2256 N C 0.839 176.100 175.510 -0.415 0.000 1.042 2256 N CA 1.349 54.155 53.050 -0.406 0.000 0.845 2256 N CB -0.352 37.751 38.487 -0.640 0.000 1.024 2256 N HN 0.253 nan 8.380 nan 0.000 0.424 2257 F N -0.542 119.215 119.950 -0.321 0.000 2.797 2257 F HA 0.280 4.812 4.527 0.008 0.000 0.302 2257 F C 1.403 176.992 175.800 -0.353 0.000 1.130 2257 F CA 0.081 57.859 58.000 -0.370 0.000 1.387 2257 F CB -0.363 38.397 39.000 -0.400 0.000 1.107 2257 F HN 0.092 nan 8.300 nan 0.000 0.577 2258 H N -1.460 117.766 119.070 0.261 0.000 2.179 2258 H HA 0.211 4.772 4.556 0.009 0.000 0.246 2258 H C 0.947 176.296 175.328 0.036 0.000 0.904 2258 H CA 0.313 56.442 56.048 0.134 0.000 1.113 2258 H CB -0.663 29.200 29.762 0.169 0.000 1.396 2258 H HN 0.146 nan 8.280 nan 0.000 0.484 2259 S N 1.167 116.954 115.700 0.145 0.000 2.568 2259 S HA 0.031 4.506 4.470 0.009 0.000 0.282 2259 S C 0.235 174.843 174.600 0.014 0.000 1.338 2259 S CA -0.454 57.729 58.200 -0.028 0.000 1.045 2259 S CB -0.128 62.930 63.200 -0.238 0.000 0.873 2259 S HN 0.109 nan 8.310 nan 0.000 0.516 2260 F N 3.432 123.316 119.950 -0.111 0.000 2.646 2260 F HA 0.177 4.712 4.527 0.013 0.000 0.321 2260 F C 0.840 176.629 175.800 -0.019 0.000 1.241 2260 F CA 0.352 58.343 58.000 -0.014 0.000 1.365 2260 F CB 0.282 39.356 39.000 0.124 0.000 1.143 2260 F HN 0.657 nan 8.300 nan 0.000 0.601 2261 N N 1.424 119.585 118.700 -0.899 0.000 2.558 2261 N HA 0.435 5.181 4.740 0.009 0.000 0.242 2261 N C -1.979 173.382 175.510 -0.248 0.000 0.979 2261 N CA -0.216 52.516 53.050 -0.530 0.000 0.931 2261 N CB 0.726 38.886 38.487 -0.545 0.000 1.122 2261 N HN 0.281 nan 8.380 nan 0.000 0.508 2262 V N 2.830 122.784 119.914 0.067 0.000 2.638 2262 V HA 0.261 4.386 4.120 0.009 0.000 0.306 2262 V C 1.065 177.228 176.094 0.115 0.000 1.052 2262 V CA -0.744 61.689 62.300 0.222 0.000 0.885 2262 V CB 1.808 33.942 31.823 0.518 0.000 0.999 2262 V HN 0.672 nan 8.190 nan 0.000 0.424 2263 E N 1.825 122.072 120.200 0.079 0.000 2.515 2263 E HA -0.105 4.251 4.350 0.009 0.000 0.201 2263 E C 0.792 177.427 176.600 0.058 0.000 1.071 2263 E CA 0.076 56.502 56.400 0.043 0.000 0.880 2263 E CB 0.213 29.931 29.700 0.029 0.000 0.828 2263 E HN 0.475 nan 8.360 nan 0.000 0.540 2264 K N 1.414 121.879 120.400 0.109 0.000 2.412 2264 K HA 0.011 4.336 4.320 0.009 0.000 0.281 2264 K C -0.888 175.760 176.600 0.081 0.000 1.027 2264 K CA 0.474 56.829 56.287 0.113 0.000 0.989 2264 K CB 0.612 33.226 32.500 0.190 0.000 0.935 2264 K HN -0.018 nan 8.250 nan 0.000 0.475 2265 Q N 3.049 122.876 119.800 0.044 0.000 2.423 2265 Q HA 0.416 4.762 4.340 0.009 0.000 0.278 2265 Q C -1.026 174.973 176.000 -0.001 0.000 1.097 2265 Q CA -1.041 54.766 55.803 0.006 0.000 0.809 2265 Q CB 2.631 31.360 28.738 -0.014 0.000 1.391 2265 Q HN 0.595 nan 8.270 nan 0.000 0.428 2266 Q N 0.866 120.648 119.800 -0.031 0.000 2.416 2266 Q HA 0.499 4.844 4.340 0.009 0.000 0.281 2266 Q C -1.084 174.879 176.000 -0.062 0.000 1.067 2266 Q CA -0.810 54.972 55.803 -0.035 0.000 0.809 2266 Q CB 2.343 31.064 28.738 -0.028 0.000 1.418 2266 Q HN 0.451 nan 8.270 nan 0.000 0.411 2267 L N 0.730 121.924 121.223 -0.048 0.000 2.426 2267 L HA 0.223 4.569 4.340 0.009 0.000 0.271 2267 L C -0.042 176.787 176.870 -0.068 0.000 1.169 2267 L CA -0.534 54.275 54.840 -0.051 0.000 0.836 2267 L CB 0.599 42.639 42.059 -0.032 0.000 1.112 2267 L HN 0.648 nan 8.230 nan 0.000 0.465 2268 C N 4.558 123.814 119.300 -0.073 0.000 2.246 2268 C HA 0.234 4.699 4.460 0.009 0.000 0.329 2268 C C 1.087 176.057 174.990 -0.033 0.000 1.221 2268 C CA -0.873 58.098 59.018 -0.079 0.000 1.697 2268 C CB -0.429 27.255 27.740 -0.094 0.000 2.312 2268 C HN 0.678 nan 8.230 nan 0.000 0.509 2269 K N 4.290 124.670 120.400 -0.033 0.000 2.596 2269 K HA 0.043 4.368 4.320 0.009 0.000 0.211 2269 K C 1.575 178.177 176.600 0.003 0.000 1.046 2269 K CA 0.062 56.342 56.287 -0.013 0.000 1.202 2269 K CB -0.825 31.663 32.500 -0.021 0.000 0.925 2269 K HN 0.916 nan 8.250 nan 0.000 0.486 2270 C N 1.054 120.362 119.300 0.013 0.000 2.385 2270 C HA -0.140 4.325 4.460 0.009 0.000 0.275 2270 C C 1.285 176.313 174.990 0.063 0.000 1.199 2270 C CA 1.733 60.769 59.018 0.029 0.000 1.782 2270 C CB -1.181 26.592 27.740 0.054 0.000 2.068 2270 C HN 0.851 nan 8.230 nan 0.000 0.471 2271 G N 0.288 109.140 108.800 0.086 0.000 2.462 2271 G HA2 -0.171 3.794 3.960 0.009 0.000 0.283 2271 G HA3 -0.171 3.794 3.960 0.009 0.000 0.283 2271 G C -0.655 174.360 174.900 0.193 0.000 1.043 2271 G CA 0.344 45.502 45.100 0.096 0.000 1.300 2271 G HN 1.303 nan 8.290 nan 0.000 0.518 2272 F N 0.297 120.240 119.950 -0.012 0.000 2.628 2272 F HA 0.514 5.046 4.527 0.009 0.000 0.309 2272 F C 0.945 176.738 175.800 -0.010 0.000 1.108 2272 F CA -0.754 57.240 58.000 -0.011 0.000 0.971 2272 F CB 0.800 39.791 39.000 -0.015 0.000 1.279 2272 F HN 0.219 nan 8.300 nan 0.000 0.441 2273 E N 3.001 122.714 120.200 -0.812 0.000 2.037 2273 E HA -0.259 4.096 4.350 0.009 0.000 0.214 2273 E C 0.523 176.737 176.600 -0.643 0.000 1.041 2273 E CA 2.311 58.289 56.400 -0.703 0.000 0.872 2273 E CB -0.102 29.177 29.700 -0.701 0.000 0.785 2273 E HN 0.542 nan 8.360 nan 0.000 0.476 2274 K N 0.687 120.490 120.400 -0.996 0.000 2.520 2274 K HA 0.133 4.458 4.320 0.009 0.000 0.205 2274 K C 0.120 176.765 176.600 0.074 0.000 1.035 2274 K CA -0.415 55.685 56.287 -0.312 0.000 1.188 2274 K CB -0.166 32.251 32.500 -0.139 0.000 0.894 2274 K HN 0.163 nan 8.250 nan 0.000 0.497 2275 C N 1.869 121.297 119.300 0.215 0.000 2.378 2275 C HA -0.064 4.401 4.460 0.009 0.000 0.395 2275 C C 1.517 176.601 174.990 0.157 0.000 1.476 2275 C CA 0.000 59.244 59.018 0.377 0.000 1.541 2275 C CB -0.376 27.515 27.740 0.252 0.000 2.524 2275 C HN 0.592 nan 8.230 nan 0.000 0.595 2276 R N 3.512 124.088 120.500 0.127 0.000 2.346 2276 R HA 0.109 4.454 4.340 0.009 0.000 0.199 2276 R C 2.056 178.362 176.300 0.011 0.000 1.015 2276 R CA 0.806 56.935 56.100 0.049 0.000 1.058 2276 R CB -0.438 29.875 30.300 0.022 0.000 0.921 2276 R HN 1.229 nan 8.270 nan 0.000 0.475 2277 G N 1.249 110.059 108.800 0.017 0.000 2.609 2277 G HA2 -0.338 3.628 3.960 0.009 0.000 0.235 2277 G HA3 -0.338 3.628 3.960 0.009 0.000 0.235 2277 G C 0.367 175.241 174.900 -0.042 0.000 1.177 2277 G CA 0.373 45.467 45.100 -0.010 0.000 0.707 2277 G HN 0.314 nan 8.290 nan 0.000 0.513 2278 I N 1.419 121.949 120.570 -0.067 0.000 2.569 2278 I HA 0.454 4.629 4.170 0.009 0.000 0.296 2278 I C 0.486 176.483 176.117 -0.201 0.000 1.028 2278 I CA -1.241 59.993 61.300 -0.110 0.000 1.082 2278 I CB 2.024 39.972 38.000 -0.087 0.000 1.264 2278 I HN 0.062 nan 8.210 nan 0.000 0.429 2279 I N 4.734 125.137 120.570 -0.279 0.000 2.556 2279 I HA 0.308 4.484 4.170 0.009 0.000 0.284 2279 I C 0.994 176.899 176.117 -0.354 0.000 1.114 2279 I CA 0.534 61.525 61.300 -0.515 0.000 1.418 2279 I CB -0.012 37.719 38.000 -0.447 0.000 1.394 2279 I HN 0.871 nan 8.210 nan 0.000 0.552 2280 G N 0.000 108.566 108.800 -0.390 0.000 5.446 2280 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 2280 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 2280 G CA 0.000 44.977 45.100 -0.204 0.000 0.502 2280 G HN 0.000 nan 8.290 nan 0.000 0.925