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 2fdb_1_P DATA FIRST_RESID 2151 DATA SEQUENCE KRAPYWTNTE KMEKRLHAVP AANTVKFRCP AGGNPMPTMR WLKNGKEFKQ DATA SEQUENCE EHRIGGYKVR NQHWSLIMES VVPSDKGNYT CVVENEYGSI NHTYHLDVVE DATA SEQUENCE RSRHRPILQA GLPANASTVV GGDVEFVCKV YSDAQPHIQW IKHVXXXXXX DATA SEQUENCE XXXXXXXYLK VLKAAGVNTT DKEIEVLYIR NVTFEDAGEY TCLAGNSIGI DATA SEQUENCE SFHSAWLTVL 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 2151 K HA 0.000 nan 4.320 nan 0.000 0.191 2151 K C 0.000 176.597 176.600 -0.006 0.000 0.988 2151 K CA 0.000 56.288 56.287 0.001 0.000 0.838 2151 K CB 0.000 32.506 32.500 0.010 0.000 1.064 2152 R N 0.762 121.265 120.500 0.004 0.000 2.563 2152 R HA 0.502 4.856 4.340 0.022 0.000 0.262 2152 R C -1.584 174.724 176.300 0.013 0.000 1.128 2152 R CA 0.027 56.126 56.100 -0.002 0.000 0.969 2152 R CB 1.883 32.183 30.300 0.000 0.000 1.251 2152 R HN 0.203 nan 8.270 nan 0.000 0.442 2153 A N 4.615 127.428 122.820 -0.012 0.000 2.386 2153 A HA 0.448 4.782 4.320 0.022 0.000 0.246 2153 A C -2.253 175.333 177.584 0.003 0.000 1.089 2153 A CA -1.028 50.994 52.037 -0.024 0.000 0.790 2153 A CB -0.172 18.794 19.000 -0.056 0.000 1.042 2153 A HN 0.482 nan 8.150 nan 0.000 0.497 2154 P HA 0.385 nan 4.420 nan 0.000 0.271 2154 P C -1.196 175.955 177.300 -0.248 0.000 1.218 2154 P CA 0.659 63.634 63.100 -0.209 0.000 0.780 2154 P CB 0.225 31.738 31.700 -0.311 0.000 0.901 2155 Y N -1.495 118.502 120.300 -0.506 0.000 2.558 2155 Y HA 0.540 5.104 4.550 0.022 0.000 0.333 2155 Y C -1.575 174.040 175.900 -0.475 0.000 1.125 2155 Y CA -1.773 56.000 58.100 -0.545 0.000 1.039 2155 Y CB 0.354 38.641 38.460 -0.288 0.000 1.331 2155 Y HN 0.341 nan 8.280 nan 0.000 0.456 2156 W N 2.480 123.673 121.300 -0.178 0.000 2.253 2156 W HA 0.378 5.052 4.660 0.023 0.000 0.322 2156 W C 0.911 177.300 176.519 -0.216 0.000 1.342 2156 W CA 0.153 57.337 57.345 -0.270 0.000 1.218 2156 W CB 1.449 30.801 29.460 -0.179 0.000 1.205 2156 W HN 0.810 nan 8.180 nan 0.000 0.551 2157 T N -1.674 112.847 114.554 -0.055 0.000 3.086 2157 T HA 0.036 4.399 4.350 0.022 0.000 0.250 2157 T C 0.363 175.090 174.700 0.045 0.000 1.074 2157 T CA -0.022 62.059 62.100 -0.032 0.000 0.988 2157 T CB -0.081 68.698 68.868 -0.148 0.000 0.988 2157 T HN 0.392 nan 8.240 nan 0.000 0.530 2158 N N 1.491 120.219 118.700 0.048 0.000 2.785 2158 N HA 0.058 4.812 4.740 0.022 0.000 0.224 2158 N C 0.799 176.308 175.510 -0.002 0.000 1.448 2158 N CA 0.339 53.409 53.050 0.034 0.000 0.748 2158 N CB 1.074 39.581 38.487 0.033 0.000 1.385 2158 N HN 0.323 nan 8.380 nan 0.000 0.538 2159 T N -2.294 112.266 114.554 0.010 0.000 3.077 2159 T HA -0.080 4.284 4.350 0.022 0.000 0.269 2159 T C 1.675 176.346 174.700 -0.048 0.000 1.146 2159 T CA 1.793 63.860 62.100 -0.054 0.000 1.091 2159 T CB -0.129 68.739 68.868 -0.001 0.000 0.892 2159 T HN 0.404 nan 8.240 nan 0.000 0.533 2160 E N 2.976 123.173 120.200 -0.004 0.000 2.005 2160 E HA -0.217 4.146 4.350 0.022 0.000 0.198 2160 E C 2.075 178.693 176.600 0.030 0.000 1.010 2160 E CA 1.792 58.202 56.400 0.016 0.000 0.825 2160 E CB -1.000 28.717 29.700 0.029 0.000 0.769 2160 E HN 0.813 nan 8.360 nan 0.000 0.456 2161 K N -0.225 120.205 120.400 0.050 0.000 2.103 2161 K HA -0.050 4.284 4.320 0.022 0.000 0.207 2161 K C 2.512 179.217 176.600 0.176 0.000 1.048 2161 K CA 1.736 58.093 56.287 0.117 0.000 0.930 2161 K CB -0.276 32.306 32.500 0.136 0.000 0.716 2161 K HN 0.383 nan 8.250 nan 0.000 0.444 2162 M N 0.845 120.450 119.600 0.009 0.000 2.374 2162 M HA -0.126 4.367 4.480 0.022 0.000 0.264 2162 M C 2.541 178.778 176.300 -0.106 0.000 1.067 2162 M CA 1.785 56.963 55.300 -0.203 0.000 1.103 2162 M CB -0.602 31.527 32.600 -0.785 0.000 1.402 2162 M HN 0.311 nan 8.290 nan 0.000 0.444 2163 E N 1.660 121.847 120.200 -0.022 0.000 2.265 2163 E HA -0.153 4.210 4.350 0.022 0.000 0.196 2163 E C 1.434 178.103 176.600 0.114 0.000 0.996 2163 E CA 1.076 57.493 56.400 0.028 0.000 0.832 2163 E CB -0.503 29.212 29.700 0.025 0.000 0.756 2163 E HN 0.547 nan 8.360 nan 0.000 0.491 2164 K N 0.407 120.923 120.400 0.194 0.000 2.187 2164 K HA 0.218 4.551 4.320 0.022 0.000 0.242 2164 K C 0.922 177.800 176.600 0.464 0.000 1.179 2164 K CA -0.296 56.142 56.287 0.251 0.000 1.097 2164 K CB -0.083 32.528 32.500 0.185 0.000 1.634 2164 K HN 0.143 nan 8.250 nan 0.000 0.335 2165 R N 0.785 121.485 120.500 0.333 0.000 2.092 2165 R HA -0.062 4.291 4.340 0.022 0.000 0.231 2165 R C 0.544 177.118 176.300 0.458 0.000 1.119 2165 R CA 0.763 57.051 56.100 0.314 0.000 0.970 2165 R CB -0.029 30.363 30.300 0.154 0.000 0.864 2165 R HN 0.334 nan 8.270 nan 0.000 0.440 2166 L N 1.231 122.699 121.223 0.408 0.000 2.272 2166 L HA 0.270 4.623 4.340 0.022 0.000 0.289 2166 L C -1.327 175.786 176.870 0.406 0.000 1.032 2166 L CA -0.501 54.574 54.840 0.393 0.000 0.810 2166 L CB 0.985 43.189 42.059 0.242 0.000 1.205 2166 L HN 0.036 nan 8.230 nan 0.000 0.422 2167 H N 4.644 123.870 119.070 0.260 0.000 2.638 2167 H HA 0.698 5.267 4.556 0.022 0.000 0.303 2167 H C -0.429 174.978 175.328 0.131 0.000 1.034 2167 H CA -0.138 56.021 56.048 0.185 0.000 1.225 2167 H CB 1.369 31.259 29.762 0.214 0.000 1.394 2167 H HN 0.745 nan 8.280 nan 0.000 0.477 2168 A N 3.806 126.706 122.820 0.133 0.000 2.258 2168 A HA 0.650 4.983 4.320 0.022 0.000 0.316 2168 A C -0.407 177.205 177.584 0.048 0.000 1.279 2168 A CA -0.564 51.529 52.037 0.093 0.000 0.876 2168 A CB 0.116 19.156 19.000 0.066 0.000 1.170 2168 A HN 0.532 nan 8.150 nan 0.000 0.520 2169 V N 0.036 119.976 119.914 0.044 0.000 3.130 2169 V HA 0.853 4.986 4.120 0.022 0.000 0.310 2169 V C -3.025 173.074 176.094 0.009 0.000 1.158 2169 V CA -2.495 59.812 62.300 0.012 0.000 1.029 2169 V CB 2.127 33.947 31.823 -0.006 0.000 1.057 2169 V HN 0.654 nan 8.190 nan 0.000 0.436 2170 P HA 0.405 nan 4.420 nan 0.000 0.277 2170 P C -0.154 177.142 177.300 -0.006 0.000 1.240 2170 P CA 0.066 63.165 63.100 -0.002 0.000 0.798 2170 P CB 1.298 32.995 31.700 -0.006 0.000 0.979 2171 A N 2.236 125.054 122.820 -0.003 0.000 2.507 2171 A HA 0.379 4.712 4.320 0.022 0.000 0.235 2171 A C 1.272 178.848 177.584 -0.012 0.000 1.070 2171 A CA 0.795 52.829 52.037 -0.005 0.000 0.768 2171 A CB -1.239 17.759 19.000 -0.002 0.000 1.011 2171 A HN 0.883 nan 8.150 nan 0.000 0.502 2172 A N 1.186 123.997 122.820 -0.015 0.000 3.384 2172 A HA -0.161 4.173 4.320 0.022 0.000 0.260 2172 A C 0.401 177.969 177.584 -0.027 0.000 1.168 2172 A CA 1.069 53.095 52.037 -0.018 0.000 1.253 2172 A CB -2.622 16.369 19.000 -0.015 0.000 1.122 2172 A HN 0.982 nan 8.150 nan 0.000 0.934 2173 N N 0.005 118.684 118.700 -0.034 0.000 2.493 2173 N HA 0.596 5.349 4.740 0.022 0.000 0.275 2173 N C -0.023 175.445 175.510 -0.070 0.000 1.186 2173 N CA 0.755 53.776 53.050 -0.048 0.000 0.978 2173 N CB 0.804 39.262 38.487 -0.049 0.000 1.184 2173 N HN 0.244 nan 8.380 nan 0.000 0.487 2174 T N 0.713 115.216 114.554 -0.085 0.000 2.799 2174 T HA 0.406 4.770 4.350 0.022 0.000 0.286 2174 T C -0.523 174.074 174.700 -0.172 0.000 0.973 2174 T CA -0.419 61.612 62.100 -0.115 0.000 1.035 2174 T CB 0.524 69.333 68.868 -0.099 0.000 0.932 2174 T HN 0.042 nan 8.240 nan 0.000 0.469 2175 V N 3.404 123.162 119.914 -0.259 0.000 2.435 2175 V HA 0.777 4.910 4.120 0.022 0.000 0.290 2175 V C 0.288 176.040 176.094 -0.570 0.000 1.030 2175 V CA -0.865 61.173 62.300 -0.437 0.000 0.881 2175 V CB 1.210 32.681 31.823 -0.587 0.000 0.983 2175 V HN 0.951 nan 8.190 nan 0.000 0.445 2176 K N 4.364 124.414 120.400 -0.583 0.000 2.502 2176 K HA 0.767 5.100 4.320 0.022 0.000 0.254 2176 K C -1.268 174.965 176.600 -0.612 0.000 0.947 2176 K CA -0.454 55.533 56.287 -0.500 0.000 0.834 2176 K CB 1.223 33.581 32.500 -0.237 0.000 1.112 2176 K HN 0.428 nan 8.250 nan 0.000 0.427 2177 F N 1.660 121.337 119.950 -0.456 0.000 2.420 2177 F HA 0.622 5.162 4.527 0.022 0.000 0.342 2177 F C 0.828 176.573 175.800 -0.091 0.000 1.113 2177 F CA -0.982 56.682 58.000 -0.559 0.000 1.059 2177 F CB 2.106 40.702 39.000 -0.673 0.000 1.128 2177 F HN 0.504 nan 8.300 nan 0.000 0.475 2178 R N 1.813 122.485 120.500 0.287 0.000 2.686 2178 R HA 0.692 5.045 4.340 0.022 0.000 0.286 2178 R C -1.544 175.009 176.300 0.421 0.000 0.969 2178 R CA -0.648 55.691 56.100 0.399 0.000 0.898 2178 R CB 1.903 32.352 30.300 0.249 0.000 1.183 2178 R HN 0.627 nan 8.270 nan 0.000 0.456 2179 C N 2.765 122.277 119.300 0.354 0.000 3.517 2179 C HA 0.249 4.722 4.460 0.022 0.000 0.202 2179 C C -2.495 172.522 174.990 0.046 0.000 1.370 2179 C CA -1.635 57.379 59.018 -0.008 0.000 1.308 2179 C CB 0.289 27.926 27.740 -0.171 0.000 1.840 2179 C HN 0.568 nan 8.230 nan 0.000 0.525 2180 P HA 0.165 nan 4.420 nan 0.000 0.256 2180 P C -0.119 176.865 177.300 -0.527 0.000 1.173 2180 P CA 1.259 64.215 63.100 -0.240 0.000 0.768 2180 P CB 0.402 32.085 31.700 -0.028 0.000 0.758 2181 A N 3.682 125.613 122.820 -1.482 0.000 2.380 2181 A HA 0.835 5.169 4.320 0.022 0.000 0.315 2181 A C 0.142 177.082 177.584 -1.073 0.000 1.101 2181 A CA -0.322 50.972 52.037 -1.238 0.000 0.771 2181 A CB 1.695 19.876 19.000 -1.365 0.000 1.287 2181 A HN 0.515 nan 8.150 nan 0.000 0.436 2182 G N -1.109 107.062 108.800 -1.048 0.000 2.788 2182 G HA2 0.878 4.851 3.960 0.022 0.000 0.293 2182 G HA3 0.878 4.851 3.960 0.022 0.000 0.293 2182 G C -0.036 174.647 174.900 -0.361 0.000 1.305 2182 G CA -0.531 44.092 45.100 -0.794 0.000 1.005 2182 G HN 2.189 nan 8.290 nan 0.000 0.496 2183 G N -2.873 105.951 108.800 0.040 0.000 2.317 2183 G HA2 0.543 4.517 3.960 0.022 0.000 0.445 2183 G HA3 0.543 4.517 3.960 0.022 0.000 0.445 2183 G C -1.009 173.946 174.900 0.091 0.000 1.486 2183 G CA 0.191 45.354 45.100 0.106 0.000 0.991 2183 G HN 1.819 nan 8.290 nan 0.000 0.660 2184 N N 2.163 120.907 118.700 0.074 0.000 2.430 2184 N HA 0.891 5.644 4.740 0.022 0.000 0.290 2184 N C -2.037 173.497 175.510 0.040 0.000 1.063 2184 N CA -0.883 52.202 53.050 0.059 0.000 0.883 2184 N CB 3.000 41.519 38.487 0.054 0.000 1.465 2184 N HN 0.702 nan 8.380 nan 0.000 0.493 2185 P HA 0.120 nan 4.420 nan 0.000 0.274 2185 P C 0.138 177.481 177.300 0.072 0.000 1.260 2185 P CA -0.340 62.791 63.100 0.052 0.000 0.793 2185 P CB 0.596 32.321 31.700 0.042 0.000 1.048 2186 M N 1.941 121.596 119.600 0.092 0.000 2.284 2186 M HA 0.101 4.594 4.480 0.022 0.000 0.351 2186 M C -1.989 174.407 176.300 0.159 0.000 1.443 2186 M CA -1.151 54.237 55.300 0.147 0.000 1.031 2186 M CB 0.038 32.728 32.600 0.150 0.000 1.893 2186 M HN 0.190 nan 8.290 nan 0.000 0.456 2187 P HA 0.207 nan 4.420 nan 0.000 0.277 2187 P C -0.979 176.493 177.300 0.286 0.000 1.240 2187 P CA -0.329 62.884 63.100 0.189 0.000 0.798 2187 P CB 0.673 32.426 31.700 0.089 0.000 0.979 2188 T N -0.731 113.931 114.554 0.181 0.000 2.902 2188 T HA 0.651 5.014 4.350 0.022 0.000 0.280 2188 T C 0.036 174.858 174.700 0.205 0.000 0.992 2188 T CA -0.800 61.394 62.100 0.157 0.000 1.015 2188 T CB 1.032 69.955 68.868 0.091 0.000 1.044 2188 T HN 0.522 nan 8.240 nan 0.000 0.520 2189 M N 1.092 120.800 119.600 0.180 0.000 2.457 2189 M HA 0.587 5.081 4.480 0.022 0.000 0.300 2189 M C -1.414 174.951 176.300 0.108 0.000 1.141 2189 M CA -0.730 54.669 55.300 0.165 0.000 0.901 2189 M CB 2.041 34.816 32.600 0.292 0.000 1.687 2189 M HN 0.730 nan 8.290 nan 0.000 0.449 2190 R N 2.441 122.944 120.500 0.006 0.000 2.771 2190 R HA 0.574 4.927 4.340 0.022 0.000 0.274 2190 R C -2.170 174.093 176.300 -0.062 0.000 0.987 2190 R CA -0.589 55.559 56.100 0.081 0.000 0.908 2190 R CB 2.155 32.510 30.300 0.092 0.000 1.213 2190 R HN 0.715 nan 8.270 nan 0.000 0.468 2191 W N 2.167 123.580 121.300 0.189 0.000 2.736 2191 W HA 0.552 5.225 4.660 0.022 0.000 0.335 2191 W C -0.726 175.911 176.519 0.197 0.000 1.059 2191 W CA -0.497 56.962 57.345 0.189 0.000 1.226 2191 W CB 1.370 30.949 29.460 0.199 0.000 1.416 2191 W HN 0.167 nan 8.180 nan 0.000 0.505 2192 L N 2.667 124.102 121.223 0.353 0.000 2.354 2192 L HA 0.610 4.964 4.340 0.022 0.000 0.269 2192 L C -0.303 176.566 176.870 -0.001 0.000 1.005 2192 L CA -1.336 53.614 54.840 0.182 0.000 0.819 2192 L CB 1.916 44.011 42.059 0.061 0.000 1.311 2192 L HN 0.275 nan 8.230 nan 0.000 0.423 2193 K N 2.338 122.617 120.400 -0.202 0.000 2.358 2193 K HA 0.302 4.635 4.320 0.022 0.000 0.260 2193 K C -0.452 175.879 176.600 -0.449 0.000 0.956 2193 K CA -0.479 55.414 56.287 -0.656 0.000 0.834 2193 K CB 0.768 32.675 32.500 -0.988 0.000 1.102 2193 K HN 0.662 nan 8.250 nan 0.000 0.431 2194 N N 3.154 121.573 118.700 -0.469 0.000 2.727 2194 N HA -0.218 4.536 4.740 0.022 0.000 0.249 2194 N C 0.555 175.961 175.510 -0.173 0.000 1.048 2194 N CA 1.486 54.366 53.050 -0.284 0.000 0.714 2194 N CB -1.282 37.048 38.487 -0.261 0.000 0.959 2194 N HN 1.112 nan 8.380 nan 0.000 0.544 2195 G N -2.079 106.634 108.800 -0.144 0.000 2.234 2195 G HA2 -0.357 3.616 3.960 0.022 0.000 0.260 2195 G HA3 -0.357 3.616 3.960 0.022 0.000 0.260 2195 G C 0.127 175.004 174.900 -0.037 0.000 0.987 2195 G CA 1.069 46.122 45.100 -0.078 0.000 0.625 2195 G HN 0.441 nan 8.290 nan 0.000 0.532 2196 K N 0.706 121.084 120.400 -0.037 0.000 2.295 2196 K HA 0.484 4.817 4.320 0.022 0.000 0.239 2196 K C 0.232 176.896 176.600 0.107 0.000 0.991 2196 K CA -0.861 55.444 56.287 0.029 0.000 0.845 2196 K CB 1.360 33.873 32.500 0.023 0.000 1.197 2196 K HN 0.407 nan 8.250 nan 0.000 0.441 2197 E N 1.772 122.075 120.200 0.173 0.000 2.558 2197 E HA -0.109 4.255 4.350 0.022 0.000 0.255 2197 E C -1.081 175.793 176.600 0.456 0.000 0.968 2197 E CA 0.188 56.749 56.400 0.269 0.000 0.939 2197 E CB 0.207 30.043 29.700 0.226 0.000 0.921 2197 E HN 0.389 nan 8.360 nan 0.000 0.477 2198 F N 5.187 125.312 119.950 0.291 0.000 2.413 2198 F HA 0.229 4.769 4.527 0.022 0.000 0.359 2198 F C 0.039 176.133 175.800 0.490 0.000 1.122 2198 F CA -0.892 57.350 58.000 0.403 0.000 1.160 2198 F CB 0.403 39.521 39.000 0.196 0.000 1.146 2198 F HN 0.352 nan 8.300 nan 0.000 0.514 2199 K N 4.490 125.211 120.400 0.535 0.000 2.123 2199 K HA 0.171 4.504 4.320 0.022 0.000 0.248 2199 K C 0.803 177.330 176.600 -0.122 0.000 0.969 2199 K CA -0.942 55.333 56.287 -0.020 0.000 0.882 2199 K CB 1.428 33.670 32.500 -0.429 0.000 1.080 2199 K HN 0.581 nan 8.250 nan 0.000 0.441 2200 Q N 1.482 121.126 119.800 -0.260 0.000 2.096 2200 Q HA -0.206 4.147 4.340 0.022 0.000 0.204 2200 Q C 1.516 177.412 176.000 -0.173 0.000 0.982 2200 Q CA 1.640 57.226 55.803 -0.361 0.000 0.850 2200 Q CB -0.010 28.515 28.738 -0.355 0.000 0.901 2200 Q HN 0.691 nan 8.270 nan 0.000 0.422 2201 E N -0.312 119.793 120.200 -0.159 0.000 2.516 2201 E HA -0.169 4.195 4.350 0.022 0.000 0.199 2201 E C 0.950 177.582 176.600 0.052 0.000 1.069 2201 E CA 0.576 56.933 56.400 -0.072 0.000 0.876 2201 E CB -0.249 29.399 29.700 -0.087 0.000 0.843 2201 E HN 0.416 nan 8.360 nan 0.000 0.530 2202 H N 1.783 120.948 119.070 0.159 0.000 2.546 2202 H HA 0.090 4.659 4.556 0.022 0.000 0.277 2202 H C 0.750 176.240 175.328 0.270 0.000 1.004 2202 H CA 1.096 57.306 56.048 0.269 0.000 1.231 2202 H CB 0.082 30.152 29.762 0.513 0.000 1.382 2202 H HN 0.344 nan 8.280 nan 0.000 0.580 2203 R N -0.784 119.905 120.500 0.315 0.000 2.680 2203 R HA 0.263 4.617 4.340 0.022 0.000 0.269 2203 R C -1.208 175.169 176.300 0.128 0.000 1.026 2203 R CA -0.876 55.367 56.100 0.238 0.000 0.889 2203 R CB 1.084 31.571 30.300 0.312 0.000 1.241 2203 R HN -0.254 nan 8.270 nan 0.000 0.463 2204 I N 2.046 122.673 120.570 0.095 0.000 2.668 2204 I HA 0.130 4.314 4.170 0.022 0.000 0.285 2204 I C 1.508 177.644 176.117 0.032 0.000 1.168 2204 I CA 1.564 62.894 61.300 0.050 0.000 1.424 2204 I CB 0.014 38.038 38.000 0.041 0.000 1.377 2204 I HN 1.086 nan 8.210 nan 0.000 0.560 2205 G N 4.305 113.106 108.800 0.001 0.000 2.179 2205 G HA2 -0.123 3.850 3.960 0.022 0.000 0.260 2205 G HA3 -0.123 3.850 3.960 0.022 0.000 0.260 2205 G C 0.890 175.763 174.900 -0.046 0.000 0.977 2205 G CA 0.491 45.579 45.100 -0.021 0.000 0.641 2205 G HN 1.467 nan 8.290 nan 0.000 0.533 2206 G N -0.484 108.291 108.800 -0.042 0.000 2.581 2206 G HA2 0.223 4.197 3.960 0.022 0.000 0.291 2206 G HA3 0.223 4.197 3.960 0.022 0.000 0.291 2206 G C 0.144 175.011 174.900 -0.056 0.000 1.277 2206 G CA 1.489 46.517 45.100 -0.120 0.000 0.959 2206 G HN 2.356 nan 8.290 nan 0.000 0.554 2207 Y N -2.639 117.537 120.300 -0.206 0.000 2.705 2207 Y HA 0.848 5.412 4.550 0.022 0.000 0.332 2207 Y C -0.433 175.361 175.900 -0.176 0.000 1.221 2207 Y CA -1.299 56.681 58.100 -0.201 0.000 1.059 2207 Y CB 0.956 39.247 38.460 -0.282 0.000 1.298 2207 Y HN 0.656 nan 8.280 nan 0.000 0.459 2208 K N 1.391 121.834 120.400 0.072 0.000 2.385 2208 K HA 0.736 5.069 4.320 0.022 0.000 0.248 2208 K C -1.609 175.033 176.600 0.071 0.000 0.955 2208 K CA -1.242 55.044 56.287 -0.001 0.000 0.816 2208 K CB 3.184 35.658 32.500 -0.044 0.000 1.250 2208 K HN 0.718 nan 8.250 nan 0.000 0.434 2209 V N -2.097 117.850 119.914 0.054 0.000 2.588 2209 V HA 0.837 4.970 4.120 0.022 0.000 0.304 2209 V C -0.675 175.440 176.094 0.035 0.000 1.042 2209 V CA -0.884 61.461 62.300 0.075 0.000 0.877 2209 V CB 1.346 33.279 31.823 0.183 0.000 0.996 2209 V HN 0.828 nan 8.190 nan 0.000 0.425 2210 R N 2.483 123.000 120.500 0.028 0.000 2.332 2210 R HA 0.464 4.818 4.340 0.022 0.000 0.306 2210 R C 0.440 176.711 176.300 -0.049 0.000 1.117 2210 R CA -0.194 55.900 56.100 -0.011 0.000 1.108 2210 R CB -0.522 29.773 30.300 -0.008 0.000 1.126 2210 R HN 0.888 nan 8.270 nan 0.000 0.548 2211 N N 1.263 119.897 118.700 -0.110 0.000 2.137 2211 N HA -0.263 4.490 4.740 0.022 0.000 0.190 2211 N C 2.239 177.433 175.510 -0.525 0.000 1.017 2211 N CA 1.925 54.794 53.050 -0.301 0.000 0.859 2211 N CB 0.008 38.338 38.487 -0.260 0.000 1.002 2211 N HN 0.828 nan 8.380 nan 0.000 0.428 2212 Q N 0.163 119.790 119.800 -0.288 0.000 2.364 2212 Q HA -0.101 4.253 4.340 0.022 0.000 0.207 2212 Q C 1.799 177.720 176.000 -0.132 0.000 0.970 2212 Q CA 2.000 57.669 55.803 -0.223 0.000 0.888 2212 Q CB -1.652 27.032 28.738 -0.089 0.000 0.951 2212 Q HN 0.938 nan 8.270 nan 0.000 0.469 2213 H N -4.375 114.648 119.070 -0.079 0.000 2.784 2213 H HA 0.387 4.956 4.556 0.022 0.000 0.273 2213 H C 0.280 175.787 175.328 0.299 0.000 1.112 2213 H CA -0.351 55.773 56.048 0.126 0.000 1.162 2213 H CB -0.476 29.344 29.762 0.097 0.000 1.586 2213 H HN 0.697 nan 8.280 nan 0.000 0.548 2214 W N 1.372 122.769 121.300 0.163 0.000 6.486 2214 W HA -0.135 4.538 4.660 0.022 0.000 0.411 2214 W C 0.510 177.237 176.519 0.347 0.000 1.595 2214 W CA 1.080 58.572 57.345 0.245 0.000 1.075 2214 W CB -2.227 27.361 29.460 0.212 0.000 2.798 2214 W HN 0.852 nan 8.180 nan 0.000 1.534 2215 S N -0.599 115.341 115.700 0.399 0.000 2.570 2215 S HA 0.839 5.323 4.470 0.022 0.000 0.286 2215 S C -1.044 173.586 174.600 0.050 0.000 1.099 2215 S CA -1.375 56.999 58.200 0.290 0.000 0.913 2215 S CB 2.564 65.839 63.200 0.125 0.000 1.085 2215 S HN 0.477 nan 8.310 nan 0.000 0.480 2216 L N 2.411 123.423 121.223 -0.351 0.000 2.313 2216 L HA 0.716 5.069 4.340 0.022 0.000 0.283 2216 L C -1.425 175.173 176.870 -0.452 0.000 1.013 2216 L CA -0.691 53.704 54.840 -0.742 0.000 0.816 2216 L CB 0.812 41.821 42.059 -1.750 0.000 1.236 2216 L HN 0.818 nan 8.230 nan 0.000 0.419 2217 I N 6.097 126.502 120.570 -0.275 0.000 2.389 2217 I HA 0.429 4.612 4.170 0.022 0.000 0.288 2217 I C -0.623 175.399 176.117 -0.158 0.000 0.999 2217 I CA -0.413 60.753 61.300 -0.223 0.000 1.129 2217 I CB 1.738 39.659 38.000 -0.132 0.000 1.288 2217 I HN 0.575 nan 8.210 nan 0.000 0.444 2218 M N 5.791 125.262 119.600 -0.215 0.000 2.134 2218 M HA 0.389 4.882 4.480 0.022 0.000 0.310 2218 M C -0.741 175.489 176.300 -0.117 0.000 0.966 2218 M CA -0.492 54.734 55.300 -0.123 0.000 0.922 2218 M CB 1.879 34.388 32.600 -0.152 0.000 1.537 2218 M HN 0.476 nan 8.290 nan 0.000 0.424 2219 E N 0.977 121.138 120.200 -0.065 0.000 2.313 2219 E HA 0.252 4.616 4.350 0.022 0.000 0.272 2219 E C 0.133 176.709 176.600 -0.039 0.000 1.038 2219 E CA -0.404 55.961 56.400 -0.059 0.000 0.863 2219 E CB 1.258 30.929 29.700 -0.048 0.000 1.060 2219 E HN 0.701 nan 8.360 nan 0.000 0.402 2220 S N 0.918 116.593 115.700 -0.041 0.000 3.524 2220 S HA -0.161 4.323 4.470 0.022 0.000 0.377 2220 S C 0.056 174.647 174.600 -0.016 0.000 0.949 2220 S CA 0.026 58.210 58.200 -0.026 0.000 1.264 2220 S CB -1.574 61.616 63.200 -0.017 0.000 0.918 2220 S HN 0.502 nan 8.310 nan 0.000 0.517 2221 V N 1.036 120.934 119.914 -0.028 0.000 2.872 2221 V HA 0.692 4.826 4.120 0.022 0.000 0.307 2221 V C 0.839 176.937 176.094 0.007 0.000 1.072 2221 V CA 0.164 62.458 62.300 -0.011 0.000 1.148 2221 V CB 1.210 33.013 31.823 -0.034 0.000 0.954 2221 V HN 1.029 nan 8.190 nan 0.000 0.490 2222 V N -0.169 119.761 119.914 0.027 0.000 3.126 2222 V HA 0.609 4.742 4.120 0.022 0.000 0.314 2222 V C -2.020 174.100 176.094 0.042 0.000 1.138 2222 V CA -2.114 60.204 62.300 0.030 0.000 1.034 2222 V CB 1.170 33.013 31.823 0.033 0.000 1.075 2222 V HN 0.565 nan 8.190 nan 0.000 0.442 2223 P HA -0.149 nan 4.420 nan 0.000 0.216 2223 P C 1.744 179.076 177.300 0.054 0.000 1.150 2223 P CA 2.324 65.450 63.100 0.043 0.000 0.843 2223 P CB 0.024 31.744 31.700 0.033 0.000 0.787 2224 S N -1.936 113.797 115.700 0.056 0.000 2.595 2224 S HA -0.103 4.381 4.470 0.022 0.000 0.235 2224 S C 1.379 176.033 174.600 0.090 0.000 0.974 2224 S CA 0.895 59.133 58.200 0.063 0.000 0.942 2224 S CB -0.902 62.336 63.200 0.063 0.000 0.766 2224 S HN 0.120 nan 8.310 nan 0.000 0.536 2225 D N 1.433 121.898 120.400 0.107 0.000 2.349 2225 D HA 0.112 4.765 4.640 0.022 0.000 0.215 2225 D C 0.315 176.739 176.300 0.206 0.000 1.016 2225 D CA 0.281 54.379 54.000 0.164 0.000 0.870 2225 D CB 0.052 40.928 40.800 0.126 0.000 0.917 2225 D HN 0.538 nan 8.370 nan 0.000 0.524 2226 K N 0.695 121.177 120.400 0.137 0.000 2.485 2226 K HA 0.309 4.643 4.320 0.022 0.000 0.277 2226 K C 0.759 177.420 176.600 0.102 0.000 0.990 2226 K CA 0.424 56.793 56.287 0.136 0.000 0.994 2226 K CB 0.798 33.347 32.500 0.081 0.000 0.906 2226 K HN 0.108 nan 8.250 nan 0.000 0.488 2227 G N 1.491 110.356 108.800 0.108 0.000 2.350 2227 G HA2 -0.063 3.911 3.960 0.022 0.000 0.282 2227 G HA3 -0.063 3.911 3.960 0.022 0.000 0.282 2227 G C -1.723 173.122 174.900 -0.091 0.000 1.314 2227 G CA -0.953 44.108 45.100 -0.064 0.000 0.915 2227 G HN 0.521 nan 8.290 nan 0.000 0.499 2228 N N -0.252 118.247 118.700 -0.334 0.000 2.405 2228 N HA 0.648 5.401 4.740 0.022 0.000 0.299 2228 N C -1.674 173.422 175.510 -0.690 0.000 1.075 2228 N CA -0.129 52.740 53.050 -0.302 0.000 0.884 2228 N CB 1.714 40.105 38.487 -0.160 0.000 1.194 2228 N HN 0.435 nan 8.380 nan 0.000 0.491 2229 Y N -0.121 120.011 120.300 -0.279 0.000 2.338 2229 Y HA 0.308 4.871 4.550 0.022 0.000 0.333 2229 Y C 0.087 175.918 175.900 -0.114 0.000 0.968 2229 Y CA -0.619 57.363 58.100 -0.195 0.000 1.123 2229 Y CB 1.900 40.201 38.460 -0.264 0.000 1.165 2229 Y HN 0.240 nan 8.280 nan 0.000 0.452 2230 T N 3.224 117.821 114.554 0.073 0.000 2.797 2230 T HA 0.432 4.795 4.350 0.022 0.000 0.279 2230 T C -0.532 174.085 174.700 -0.139 0.000 0.991 2230 T CA -0.657 61.406 62.100 -0.062 0.000 0.979 2230 T CB 0.154 68.960 68.868 -0.103 0.000 0.943 2230 T HN 0.760 nan 8.240 nan 0.000 0.444 2231 C N 2.182 121.216 119.300 -0.444 0.000 2.319 2231 C HA 0.866 5.340 4.460 0.022 0.000 0.335 2231 C C -0.053 174.751 174.990 -0.310 0.000 1.274 2231 C CA -0.930 57.551 59.018 -0.896 0.000 1.806 2231 C CB -0.583 26.394 27.740 -1.270 0.000 2.329 2231 C HN 0.617 nan 8.230 nan 0.000 0.524 2232 V N 4.788 124.559 119.914 -0.239 0.000 2.350 2232 V HA 0.475 4.608 4.120 0.022 0.000 0.285 2232 V C -0.030 176.054 176.094 -0.018 0.000 1.014 2232 V CA -0.213 62.051 62.300 -0.060 0.000 0.831 2232 V CB 1.158 32.959 31.823 -0.037 0.000 1.000 2232 V HN 0.860 nan 8.190 nan 0.000 0.433 2233 V N 5.753 125.679 119.914 0.020 0.000 2.435 2233 V HA 0.705 4.838 4.120 0.022 0.000 0.290 2233 V C -0.133 175.933 176.094 -0.047 0.000 1.030 2233 V CA -0.382 61.928 62.300 0.016 0.000 0.881 2233 V CB 1.656 33.449 31.823 -0.050 0.000 0.983 2233 V HN 1.084 nan 8.190 nan 0.000 0.445 2234 E N 3.637 123.839 120.200 0.003 0.000 2.407 2234 E HA 0.638 5.001 4.350 0.022 0.000 0.279 2234 E C -1.438 175.170 176.600 0.014 0.000 1.012 2234 E CA -1.021 55.370 56.400 -0.016 0.000 0.800 2234 E CB 2.363 32.056 29.700 -0.012 0.000 1.276 2234 E HN 0.656 nan 8.360 nan 0.000 0.452 2235 N N -0.696 118.003 118.700 -0.001 0.000 3.506 2235 N HA 0.305 5.059 4.740 0.022 0.000 0.331 2235 N C 0.712 176.223 175.510 0.003 0.000 1.631 2235 N CA 0.019 53.077 53.050 0.013 0.000 0.786 2235 N CB -0.214 38.285 38.487 0.020 0.000 2.023 2235 N HN 0.549 nan 8.380 nan 0.000 0.621 2236 E N -1.333 118.871 120.200 0.006 0.000 2.150 2236 E HA -0.072 4.291 4.350 0.022 0.000 0.193 2236 E C 1.886 178.482 176.600 -0.007 0.000 0.985 2236 E CA 1.988 58.389 56.400 0.002 0.000 0.814 2236 E CB -1.695 28.008 29.700 0.005 0.000 0.752 2236 E HN 0.676 nan 8.360 nan 0.000 0.466 2237 Y N -0.359 119.934 120.300 -0.011 0.000 2.490 2237 Y HA 0.498 5.062 4.550 0.022 0.000 0.281 2237 Y C 1.357 177.238 175.900 -0.032 0.000 1.174 2237 Y CA 0.726 58.815 58.100 -0.019 0.000 1.295 2237 Y CB -0.024 38.425 38.460 -0.018 0.000 1.062 2237 Y HN 0.825 nan 8.280 nan 0.000 0.522 2238 G N -1.816 106.963 108.800 -0.035 0.000 2.336 2238 G HA2 0.470 4.443 3.960 0.022 0.000 0.300 2238 G HA3 0.470 4.443 3.960 0.022 0.000 0.300 2238 G C -1.298 173.565 174.900 -0.063 0.000 1.375 2238 G CA -0.045 45.024 45.100 -0.051 0.000 0.885 2238 G HN 0.985 nan 8.290 nan 0.000 0.599 2239 S N -0.763 114.894 115.700 -0.072 0.000 2.575 2239 S HA 0.793 5.277 4.470 0.022 0.000 0.278 2239 S C -0.493 174.048 174.600 -0.097 0.000 1.139 2239 S CA -0.288 57.866 58.200 -0.077 0.000 0.954 2239 S CB 0.712 63.888 63.200 -0.040 0.000 1.054 2239 S HN 1.556 nan 8.310 nan 0.000 0.483 2240 I N 2.256 122.743 120.570 -0.138 0.000 2.934 2240 I HA 0.716 4.899 4.170 0.022 0.000 0.306 2240 I C -1.066 175.064 176.117 0.022 0.000 1.110 2240 I CA -0.995 60.233 61.300 -0.120 0.000 1.019 2240 I CB 2.463 40.260 38.000 -0.339 0.000 1.227 2240 I HN 0.775 nan 8.210 nan 0.000 0.434 2241 N N 1.274 120.072 118.700 0.163 0.000 2.416 2241 N HA 0.462 5.215 4.740 0.022 0.000 0.276 2241 N C -1.773 173.914 175.510 0.295 0.000 1.261 2241 N CA -0.665 52.518 53.050 0.222 0.000 0.790 2241 N CB 2.523 41.039 38.487 0.048 0.000 1.554 2241 N HN 0.871 nan 8.380 nan 0.000 0.481 2242 H N -0.588 118.469 119.070 -0.023 0.000 2.865 2242 H HA 0.461 5.030 4.556 0.022 0.000 0.362 2242 H C -1.577 173.540 175.328 -0.353 0.000 1.114 2242 H CA -0.010 55.881 56.048 -0.262 0.000 1.208 2242 H CB 2.164 31.553 29.762 -0.621 0.000 1.727 2242 H HN 0.546 nan 8.280 nan 0.000 0.534 2243 T N 5.044 118.998 114.554 -0.999 0.000 2.792 2243 T HA 0.316 4.679 4.350 0.022 0.000 0.280 2243 T C -0.943 173.060 174.700 -1.162 0.000 0.990 2243 T CA -0.360 61.241 62.100 -0.831 0.000 0.960 2243 T CB 0.143 68.708 68.868 -0.505 0.000 0.939 2243 T HN 0.385 nan 8.240 nan 0.000 0.439 2244 Y N 1.969 121.752 120.300 -0.861 0.000 2.419 2244 Y HA 0.433 4.996 4.550 0.022 0.000 0.328 2244 Y C 0.913 176.338 175.900 -0.793 0.000 1.162 2244 Y CA -0.938 56.661 58.100 -0.835 0.000 1.174 2244 Y CB 1.220 38.989 38.460 -1.151 0.000 1.228 2244 Y HN 0.558 nan 8.280 nan 0.000 0.473 2245 H N 2.964 122.073 119.070 0.065 0.000 2.489 2245 H HA 0.372 4.941 4.556 0.022 0.000 0.343 2245 H C -1.435 174.034 175.328 0.234 0.000 1.086 2245 H CA -0.841 55.265 56.048 0.097 0.000 1.198 2245 H CB 2.298 32.098 29.762 0.063 0.000 1.490 2245 H HN 0.419 nan 8.280 nan 0.000 0.504 2246 L N 3.047 124.498 121.223 0.381 0.000 2.313 2246 L HA 0.353 4.706 4.340 0.022 0.000 0.283 2246 L C -0.690 176.329 176.870 0.249 0.000 1.013 2246 L CA -0.334 54.733 54.840 0.378 0.000 0.816 2246 L CB 1.462 43.788 42.059 0.445 0.000 1.236 2246 L HN 0.539 nan 8.230 nan 0.000 0.419 2247 D N 3.635 124.153 120.400 0.197 0.000 2.502 2247 D HA 0.533 5.186 4.640 0.022 0.000 0.249 2247 D C -1.520 174.840 176.300 0.099 0.000 1.092 2247 D CA -0.139 53.938 54.000 0.128 0.000 0.839 2247 D CB 2.053 42.916 40.800 0.105 0.000 1.264 2247 D HN 0.298 nan 8.370 nan 0.000 0.511 2248 V N 3.714 123.674 119.914 0.076 0.000 2.487 2248 V HA 0.506 4.639 4.120 0.022 0.000 0.298 2248 V C -0.207 175.910 176.094 0.038 0.000 1.028 2248 V CA -0.816 61.514 62.300 0.051 0.000 0.860 2248 V CB 1.820 33.671 31.823 0.047 0.000 0.991 2248 V HN 0.432 nan 8.190 nan 0.000 0.427 2249 V N 2.871 122.802 119.914 0.027 0.000 2.487 2249 V HA 0.626 4.759 4.120 0.022 0.000 0.298 2249 V C 0.410 176.510 176.094 0.011 0.000 1.028 2249 V CA -0.638 61.675 62.300 0.021 0.000 0.860 2249 V CB 1.685 33.520 31.823 0.021 0.000 0.991 2249 V HN 1.044 nan 8.190 nan 0.000 0.427 2250 E N 5.012 125.217 120.200 0.008 0.000 2.324 2250 E HA 0.499 4.862 4.350 0.022 0.000 0.271 2250 E C -0.113 176.482 176.600 -0.008 0.000 1.028 2250 E CA -0.531 55.867 56.400 -0.003 0.000 0.890 2250 E CB 0.526 30.223 29.700 -0.005 0.000 1.004 2250 E HN 0.530 nan 8.360 nan 0.000 0.431 2251 R N 0.963 121.453 120.500 -0.017 0.000 2.828 2251 R HA 0.772 5.126 4.340 0.022 0.000 0.264 2251 R C -0.575 175.697 176.300 -0.046 0.000 1.022 2251 R CA -0.917 55.172 56.100 -0.018 0.000 1.021 2251 R CB 1.781 32.076 30.300 -0.008 0.000 1.163 2251 R HN 0.544 nan 8.270 nan 0.000 0.494 2252 S N 0.175 115.849 115.700 -0.044 0.000 2.571 2252 S HA 0.402 4.885 4.470 0.022 0.000 0.284 2252 S C -0.429 174.169 174.600 -0.003 0.000 1.128 2252 S CA -0.763 57.380 58.200 -0.095 0.000 0.970 2252 S CB 0.940 64.064 63.200 -0.127 0.000 1.039 2252 S HN 0.545 nan 8.310 nan 0.000 0.485 2253 R N 2.731 123.278 120.500 0.078 0.000 2.831 2253 R HA 0.256 4.609 4.340 0.022 0.000 0.337 2253 R C -0.659 175.860 176.300 0.365 0.000 1.200 2253 R CA -0.276 55.934 56.100 0.184 0.000 1.088 2253 R CB -0.046 30.343 30.300 0.147 0.000 1.397 2253 R HN 0.552 nan 8.270 nan 0.000 0.581 2254 H N 0.472 119.546 119.070 0.007 0.000 2.651 2254 H HA 0.298 4.867 4.556 0.022 0.000 0.353 2254 H C 0.335 175.667 175.328 0.007 0.000 1.178 2254 H CA -1.247 54.804 56.048 0.005 0.000 1.224 2254 H CB 0.860 30.624 29.762 0.002 0.000 1.702 2254 H HN 0.117 nan 8.280 nan 0.000 0.550 2255 R N 0.854 121.417 120.500 0.105 0.000 2.726 2255 R HA 0.355 4.708 4.340 0.022 0.000 0.272 2255 R C -2.497 173.841 176.300 0.065 0.000 1.097 2255 R CA -1.580 54.553 56.100 0.056 0.000 1.198 2255 R CB -0.625 29.685 30.300 0.017 0.000 1.114 2255 R HN 0.275 nan 8.270 nan 0.000 0.550 2256 P HA 0.017 nan 4.420 nan 0.000 0.268 2256 P C -0.703 176.609 177.300 0.021 0.000 1.208 2256 P CA 0.259 63.378 63.100 0.031 0.000 0.777 2256 P CB 0.411 32.109 31.700 -0.004 0.000 0.875 2257 I N 2.084 122.688 120.570 0.057 0.000 2.436 2257 I HA 0.302 4.486 4.170 0.022 0.000 0.289 2257 I C -0.118 176.048 176.117 0.083 0.000 1.010 2257 I CA -0.713 60.616 61.300 0.049 0.000 1.098 2257 I CB 1.203 39.235 38.000 0.053 0.000 1.266 2257 I HN 0.057 nan 8.210 nan 0.000 0.434 2258 L N 4.926 126.112 121.223 -0.062 0.000 2.352 2258 L HA 0.446 4.799 4.340 0.022 0.000 0.269 2258 L C 0.061 176.992 176.870 0.102 0.000 1.034 2258 L CA -0.776 53.991 54.840 -0.122 0.000 0.806 2258 L CB 1.538 43.166 42.059 -0.718 0.000 1.244 2258 L HN 0.600 nan 8.230 nan 0.000 0.447 2259 Q N 1.389 121.310 119.800 0.201 0.000 2.297 2259 Q HA 0.366 4.719 4.340 0.022 0.000 0.267 2259 Q C -0.244 175.939 176.000 0.305 0.000 1.006 2259 Q CA -0.475 55.477 55.803 0.247 0.000 0.896 2259 Q CB 1.397 30.284 28.738 0.248 0.000 1.186 2259 Q HN 0.701 nan 8.270 nan 0.000 0.392 2260 A N 3.177 126.127 122.820 0.215 0.000 2.498 2260 A HA 0.434 4.768 4.320 0.022 0.000 0.239 2260 A C 1.176 178.804 177.584 0.074 0.000 1.068 2260 A CA 0.607 52.706 52.037 0.103 0.000 0.766 2260 A CB -0.337 18.679 19.000 0.028 0.000 1.003 2260 A HN 1.347 nan 8.150 nan 0.000 0.497 2261 G N 0.489 109.293 108.800 0.008 0.000 2.217 2261 G HA2 -0.189 3.785 3.960 0.022 0.000 0.246 2261 G HA3 -0.189 3.785 3.960 0.022 0.000 0.246 2261 G C -0.019 174.947 174.900 0.111 0.000 0.990 2261 G CA 0.400 45.528 45.100 0.047 0.000 0.627 2261 G HN 0.927 nan 8.290 nan 0.000 0.522 2262 L N 2.216 123.547 121.223 0.180 0.000 2.362 2262 L HA 0.518 4.872 4.340 0.022 0.000 0.275 2262 L C -2.048 174.986 176.870 0.273 0.000 0.998 2262 L CA -2.438 52.534 54.840 0.220 0.000 0.820 2262 L CB 2.485 44.663 42.059 0.198 0.000 1.270 2262 L HN -0.079 nan 8.230 nan 0.000 0.415 2263 P HA 0.167 nan 4.420 nan 0.000 0.275 2263 P C -0.854 176.619 177.300 0.289 0.000 1.228 2263 P CA -0.302 62.997 63.100 0.331 0.000 0.786 2263 P CB 1.470 33.441 31.700 0.452 0.000 0.927 2264 A N 3.521 126.514 122.820 0.289 0.000 2.302 2264 A HA 0.258 4.592 4.320 0.022 0.000 0.285 2264 A C 0.382 178.155 177.584 0.316 0.000 1.105 2264 A CA -0.661 51.511 52.037 0.225 0.000 0.816 2264 A CB -0.385 18.696 19.000 0.136 0.000 1.067 2264 A HN 0.609 nan 8.150 nan 0.000 0.489 2265 N N -0.437 118.420 118.700 0.261 0.000 2.416 2265 N HA 0.422 5.176 4.740 0.022 0.000 0.246 2265 N C -0.190 175.457 175.510 0.229 0.000 1.260 2265 N CA 0.656 53.893 53.050 0.312 0.000 0.897 2265 N CB 0.592 39.230 38.487 0.252 0.000 1.110 2265 N HN 0.875 nan 8.380 nan 0.000 0.439 2266 A N 0.712 123.676 122.820 0.240 0.000 2.572 2266 A HA 0.678 5.012 4.320 0.022 0.000 0.295 2266 A C -1.125 176.509 177.584 0.085 0.000 1.072 2266 A CA -0.601 51.471 52.037 0.058 0.000 0.691 2266 A CB 1.694 20.574 19.000 -0.200 0.000 1.291 2266 A HN 0.468 nan 8.150 nan 0.000 0.404 2267 S N -0.201 115.515 115.700 0.027 0.000 2.536 2267 S HA 0.902 5.385 4.470 0.022 0.000 0.287 2267 S C -0.596 174.001 174.600 -0.006 0.000 1.101 2267 S CA -0.399 57.824 58.200 0.038 0.000 0.950 2267 S CB 1.933 65.161 63.200 0.047 0.000 1.056 2267 S HN 1.202 nan 8.310 nan 0.000 0.481 2268 T N 0.289 114.839 114.554 -0.006 0.000 2.840 2268 T HA 0.636 4.999 4.350 0.022 0.000 0.317 2268 T C -1.120 173.555 174.700 -0.042 0.000 1.401 2268 T CA -0.339 61.741 62.100 -0.034 0.000 1.028 2268 T CB 0.861 69.692 68.868 -0.062 0.000 1.317 2268 T HN 0.757 nan 8.240 nan 0.000 0.495 2269 V N 3.782 123.667 119.914 -0.049 0.000 2.649 2269 V HA 0.681 4.815 4.120 0.022 0.000 0.292 2269 V C 1.021 177.043 176.094 -0.119 0.000 1.055 2269 V CA -0.440 61.822 62.300 -0.064 0.000 1.023 2269 V CB 0.636 32.437 31.823 -0.036 0.000 0.992 2269 V HN 0.911 nan 8.190 nan 0.000 0.480 2270 V N 4.651 124.439 119.914 -0.210 0.000 2.975 2270 V HA 0.329 4.462 4.120 0.022 0.000 0.300 2270 V C 1.862 177.869 176.094 -0.146 0.000 1.186 2270 V CA 1.880 64.011 62.300 -0.281 0.000 1.311 2270 V CB 0.068 31.647 31.823 -0.405 0.000 0.917 2270 V HN 2.325 nan 8.190 nan 0.000 0.512 2271 G N 2.623 111.350 108.800 -0.122 0.000 2.234 2271 G HA2 -0.166 3.808 3.960 0.022 0.000 0.260 2271 G HA3 -0.166 3.808 3.960 0.022 0.000 0.260 2271 G C 0.576 175.441 174.900 -0.059 0.000 0.987 2271 G CA 0.274 45.331 45.100 -0.071 0.000 0.625 2271 G HN 1.506 nan 8.290 nan 0.000 0.532 2272 G N -0.631 108.128 108.800 -0.069 0.000 2.580 2272 G HA2 0.515 4.488 3.960 0.022 0.000 0.278 2272 G HA3 0.515 4.488 3.960 0.022 0.000 0.278 2272 G C -0.759 174.107 174.900 -0.058 0.000 1.212 2272 G CA 0.089 45.154 45.100 -0.058 0.000 0.939 2272 G HN 0.200 nan 8.290 nan 0.000 0.513 2273 D N -1.082 119.286 120.400 -0.054 0.000 2.252 2273 D HA 0.545 5.199 4.640 0.022 0.000 0.245 2273 D C -0.578 175.665 176.300 -0.095 0.000 1.009 2273 D CA -0.188 53.781 54.000 -0.053 0.000 0.870 2273 D CB 2.432 43.220 40.800 -0.020 0.000 1.251 2273 D HN 0.201 nan 8.370 nan 0.000 0.460 2274 V N 0.611 120.438 119.914 -0.144 0.000 3.114 2274 V HA 0.548 4.682 4.120 0.022 0.000 0.308 2274 V C -1.535 174.300 176.094 -0.432 0.000 1.168 2274 V CA -0.602 61.517 62.300 -0.300 0.000 1.015 2274 V CB 2.523 34.114 31.823 -0.386 0.000 1.050 2274 V HN 0.728 nan 8.190 nan 0.000 0.433 2275 E N 3.007 122.812 120.200 -0.658 0.000 2.393 2275 E HA 0.636 4.999 4.350 0.022 0.000 0.273 2275 E C -2.119 173.929 176.600 -0.920 0.000 0.918 2275 E CA -0.717 55.198 56.400 -0.808 0.000 0.773 2275 E CB 2.543 31.706 29.700 -0.895 0.000 1.275 2275 E HN 0.358 nan 8.360 nan 0.000 0.451 2276 F N 0.556 120.227 119.950 -0.464 0.000 2.547 2276 F HA 0.433 4.971 4.527 0.018 0.000 0.316 2276 F C -0.638 175.067 175.800 -0.158 0.000 1.121 2276 F CA -0.808 57.053 58.000 -0.231 0.000 0.911 2276 F CB 2.317 41.221 39.000 -0.160 0.000 1.179 2276 F HN 0.269 nan 8.300 nan 0.000 0.443 2277 V N 2.153 122.229 119.914 0.270 0.000 2.667 2277 V HA 0.622 4.756 4.120 0.022 0.000 0.308 2277 V C -0.798 175.548 176.094 0.420 0.000 1.048 2277 V CA -0.842 61.621 62.300 0.273 0.000 0.928 2277 V CB 2.013 33.905 31.823 0.115 0.000 1.004 2277 V HN 0.931 nan 8.190 nan 0.000 0.444 2278 C N 4.390 123.922 119.300 0.386 0.000 2.686 2278 C HA 0.645 5.118 4.460 0.022 0.000 0.318 2278 C C -0.825 174.225 174.990 0.101 0.000 1.160 2278 C CA -0.832 58.301 59.018 0.192 0.000 1.396 2278 C CB 1.224 28.959 27.740 -0.008 0.000 1.924 2278 C HN 1.001 nan 8.230 nan 0.000 0.471 2279 K N 4.531 124.953 120.400 0.038 0.000 2.413 2279 K HA 0.696 5.030 4.320 0.022 0.000 0.257 2279 K C -1.260 175.276 176.600 -0.107 0.000 0.946 2279 K CA -0.490 55.771 56.287 -0.044 0.000 0.823 2279 K CB 2.092 34.596 32.500 0.007 0.000 1.109 2279 K HN 0.488 nan 8.250 nan 0.000 0.427 2280 V N 3.772 123.555 119.914 -0.218 0.000 2.495 2280 V HA 0.371 4.504 4.120 0.022 0.000 0.298 2280 V C -1.127 174.776 176.094 -0.319 0.000 1.031 2280 V CA -0.904 61.290 62.300 -0.177 0.000 0.871 2280 V CB 0.873 32.621 31.823 -0.125 0.000 0.988 2280 V HN 0.595 nan 8.190 nan 0.000 0.432 2281 Y N 2.421 122.704 120.300 -0.029 0.000 2.335 2281 Y HA 0.680 5.243 4.550 0.022 0.000 0.338 2281 Y C 0.440 176.332 175.900 -0.014 0.000 0.977 2281 Y CA -0.264 57.828 58.100 -0.014 0.000 1.114 2281 Y CB 2.088 40.541 38.460 -0.012 0.000 1.182 2281 Y HN 0.595 nan 8.280 nan 0.000 0.463 2282 S N 2.027 117.781 115.700 0.091 0.000 2.605 2282 S HA 0.113 4.596 4.470 0.022 0.000 0.279 2282 S C -0.121 174.507 174.600 0.046 0.000 1.166 2282 S CA -0.742 57.496 58.200 0.063 0.000 0.975 2282 S CB 0.902 64.123 63.200 0.035 0.000 1.111 2282 S HN 0.815 nan 8.310 nan 0.000 0.465 2283 D N 4.004 124.430 120.400 0.044 0.000 2.075 2283 D HA 0.094 4.747 4.640 0.022 0.000 0.196 2283 D C 0.999 177.316 176.300 0.028 0.000 0.985 2283 D CA 1.447 55.465 54.000 0.031 0.000 0.834 2283 D CB -0.317 40.495 40.800 0.020 0.000 0.987 2283 D HN 0.816 nan 8.370 nan 0.000 0.452 2284 A N 0.869 123.708 122.820 0.031 0.000 2.520 2284 A HA 0.047 4.380 4.320 0.022 0.000 0.245 2284 A C 0.328 177.929 177.584 0.028 0.000 1.072 2284 A CA -0.023 52.031 52.037 0.029 0.000 0.761 2284 A CB -0.198 18.822 19.000 0.033 0.000 1.004 2284 A HN 0.417 nan 8.150 nan 0.000 0.499 2285 Q N 2.593 122.408 119.800 0.025 0.000 2.262 2285 Q HA 0.152 4.506 4.340 0.022 0.000 0.298 2285 Q C -1.989 174.034 176.000 0.038 0.000 1.083 2285 Q CA -0.743 55.076 55.803 0.027 0.000 0.962 2285 Q CB 0.476 29.229 28.738 0.024 0.000 1.104 2285 Q HN 0.606 nan 8.270 nan 0.000 0.376 2286 P HA 0.188 nan 4.420 nan 0.000 0.285 2286 P C -1.608 175.756 177.300 0.106 0.000 1.285 2286 P CA -0.470 62.661 63.100 0.053 0.000 0.854 2286 P CB 1.341 33.052 31.700 0.018 0.000 1.180 2287 H N 0.358 119.423 119.070 -0.009 0.000 2.572 2287 H HA 0.601 5.170 4.556 0.023 0.000 0.359 2287 H C -1.048 174.267 175.328 -0.022 0.000 1.134 2287 H CA -0.945 55.099 56.048 -0.007 0.000 1.187 2287 H CB 1.313 31.073 29.762 -0.004 0.000 1.597 2287 H HN 0.240 nan 8.280 nan 0.000 0.524 2288 I N 3.931 124.199 120.570 -0.504 0.000 2.498 2288 I HA 0.217 4.401 4.170 0.022 0.000 0.290 2288 I C -0.793 174.997 176.117 -0.546 0.000 1.032 2288 I CA -0.618 60.415 61.300 -0.445 0.000 1.073 2288 I CB 2.248 40.125 38.000 -0.205 0.000 1.251 2288 I HN 0.482 nan 8.210 nan 0.000 0.426 2289 Q N 4.395 123.929 119.800 -0.443 0.000 2.356 2289 Q HA 0.380 4.733 4.340 0.022 0.000 0.270 2289 Q C -1.860 173.986 176.000 -0.256 0.000 1.058 2289 Q CA -0.780 54.873 55.803 -0.250 0.000 0.802 2289 Q CB 2.948 31.571 28.738 -0.192 0.000 1.303 2289 Q HN 0.467 nan 8.270 nan 0.000 0.444 2290 W N 3.274 124.537 121.300 -0.061 0.000 2.391 2290 W HA 0.528 5.199 4.660 0.018 0.000 0.311 2290 W C -0.379 176.115 176.519 -0.042 0.000 1.087 2290 W CA -0.153 57.177 57.345 -0.026 0.000 1.209 2290 W CB 0.791 30.262 29.460 0.020 0.000 1.273 2290 W HN 0.367 nan 8.180 nan 0.000 0.482 2291 I N 3.781 124.402 120.570 0.086 0.000 2.436 2291 I HA 0.233 4.416 4.170 0.022 0.000 0.289 2291 I C -0.264 175.781 176.117 -0.120 0.000 1.010 2291 I CA -1.389 59.879 61.300 -0.053 0.000 1.098 2291 I CB 1.869 39.752 38.000 -0.194 0.000 1.266 2291 I HN 0.116 nan 8.210 nan 0.000 0.434 2292 K N 5.535 125.817 120.400 -0.197 0.000 2.211 2292 K HA 0.288 4.621 4.320 0.022 0.000 0.275 2292 K C -0.424 175.983 176.600 -0.322 0.000 1.024 2292 K CA -0.229 55.823 56.287 -0.391 0.000 0.887 2292 K CB 0.502 32.782 32.500 -0.367 0.000 1.084 2292 K HN 0.444 nan 8.250 nan 0.000 0.463 2293 H N 3.832 122.664 119.070 -0.397 0.000 3.067 2293 H HA 0.258 4.825 4.556 0.018 0.000 0.265 2293 H C 0.264 175.465 175.328 -0.212 0.000 1.234 2293 H CA 0.145 56.031 56.048 -0.270 0.000 1.452 2293 H CB 0.149 29.741 29.762 -0.284 0.000 1.527 2293 H HN 0.528 nan 8.280 nan 0.000 0.486 2309 L N 3.641 124.770 121.223 -0.158 0.000 2.362 2309 L HA 0.683 5.036 4.340 0.022 0.000 0.275 2309 L C -0.187 176.595 176.870 -0.147 0.000 0.998 2309 L CA -1.163 53.545 54.840 -0.220 0.000 0.820 2309 L CB 2.594 44.494 42.059 -0.264 0.000 1.270 2309 L HN 0.714 nan 8.230 nan 0.000 0.415 2310 K N 2.716 123.029 120.400 -0.143 0.000 2.358 2310 K HA 0.502 4.836 4.320 0.022 0.000 0.260 2310 K C -1.147 175.419 176.600 -0.056 0.000 0.956 2310 K CA -0.597 55.642 56.287 -0.080 0.000 0.834 2310 K CB 1.878 34.341 32.500 -0.061 0.000 1.102 2310 K HN 0.362 nan 8.250 nan 0.000 0.431 2311 V N 6.469 126.369 119.914 -0.023 0.000 2.455 2311 V HA 0.178 4.312 4.120 0.022 0.000 0.273 2311 V C 0.158 176.287 176.094 0.058 0.000 1.045 2311 V CA -0.352 61.959 62.300 0.018 0.000 0.976 2311 V CB 0.501 32.339 31.823 0.025 0.000 0.993 2311 V HN 0.667 nan 8.190 nan 0.000 0.475 2312 L N 4.629 125.918 121.223 0.111 0.000 2.344 2312 L HA 0.658 5.011 4.340 0.022 0.000 0.272 2312 L C 0.474 177.422 176.870 0.130 0.000 1.035 2312 L CA -0.667 54.246 54.840 0.121 0.000 0.807 2312 L CB 1.031 43.186 42.059 0.159 0.000 1.237 2312 L HN 0.628 nan 8.230 nan 0.000 0.442 2313 K N 1.461 121.911 120.400 0.082 0.000 2.248 2313 K HA 0.815 5.148 4.320 0.022 0.000 0.281 2313 K C -0.395 176.215 176.600 0.017 0.000 1.054 2313 K CA -0.009 56.321 56.287 0.071 0.000 0.903 2313 K CB 1.262 33.794 32.500 0.054 0.000 1.077 2313 K HN 0.776 nan 8.250 nan 0.000 0.474 2314 A N 0.943 123.767 122.820 0.007 0.000 2.347 2314 A HA 0.970 5.304 4.320 0.022 0.000 0.301 2314 A C 0.031 177.612 177.584 -0.005 0.000 1.163 2314 A CA -0.159 51.812 52.037 -0.110 0.000 0.860 2314 A CB 1.263 20.000 19.000 -0.438 0.000 1.367 2314 A HN 1.668 nan 8.150 nan 0.000 0.461 2315 A N -1.482 121.334 122.820 -0.006 0.000 2.313 2315 A HA 0.970 5.303 4.320 0.022 0.000 0.323 2315 A C 0.195 177.822 177.584 0.073 0.000 1.133 2315 A CA -0.126 51.939 52.037 0.048 0.000 0.847 2315 A CB 1.335 20.372 19.000 0.062 0.000 1.308 2315 A HN 2.480 nan 8.150 nan 0.000 0.475 2316 G N -1.993 106.852 108.800 0.076 0.000 2.349 2316 G HA2 0.595 4.569 3.960 0.022 0.000 0.294 2316 G HA3 0.595 4.569 3.960 0.022 0.000 0.294 2316 G C -1.818 173.118 174.900 0.060 0.000 1.380 2316 G CA 0.293 45.444 45.100 0.085 0.000 0.811 2316 G HN 1.899 nan 8.290 nan 0.000 0.519 2317 V N 0.132 120.076 119.914 0.050 0.000 3.012 2317 V HA 0.745 4.878 4.120 0.022 0.000 0.307 2317 V C -1.163 174.943 176.094 0.020 0.000 1.166 2317 V CA -1.056 61.264 62.300 0.032 0.000 0.974 2317 V CB 2.040 33.878 31.823 0.026 0.000 1.040 2317 V HN 1.008 nan 8.190 nan 0.000 0.428 2318 N N 2.883 121.591 118.700 0.014 0.000 2.456 2318 N HA 0.550 5.303 4.740 0.022 0.000 0.288 2318 N C -0.592 174.916 175.510 -0.004 0.000 1.059 2318 N CA 0.317 53.368 53.050 0.002 0.000 0.946 2318 N CB 2.033 40.524 38.487 0.007 0.000 1.150 2318 N HN 0.984 nan 8.380 nan 0.000 0.479 2319 T N -0.390 114.154 114.554 -0.018 0.000 2.907 2319 T HA 0.274 4.637 4.350 0.022 0.000 0.290 2319 T C 1.217 175.909 174.700 -0.012 0.000 1.066 2319 T CA -0.490 61.603 62.100 -0.013 0.000 1.012 2319 T CB 1.010 69.867 68.868 -0.018 0.000 1.184 2319 T HN 0.401 nan 8.240 nan 0.000 0.522 2320 T N 1.358 115.912 114.554 0.000 0.000 2.665 2320 T HA -0.127 4.236 4.350 0.022 0.000 0.268 2320 T C 0.950 175.657 174.700 0.011 0.000 1.035 2320 T CA 2.272 64.377 62.100 0.008 0.000 1.151 2320 T CB -0.644 68.234 68.868 0.016 0.000 0.862 2320 T HN 0.927 nan 8.240 nan 0.000 0.438 2321 D N 0.837 121.245 120.400 0.013 0.000 2.402 2321 D HA 0.266 4.919 4.640 0.022 0.000 0.216 2321 D C 0.191 176.460 176.300 -0.052 0.000 1.128 2321 D CA -0.507 53.515 54.000 0.037 0.000 0.833 2321 D CB -0.031 40.833 40.800 0.107 0.000 0.971 2321 D HN 0.592 nan 8.370 nan 0.000 0.503 2322 K N -1.582 118.733 120.400 -0.141 0.000 2.870 2322 K HA 0.283 4.616 4.320 0.022 0.000 0.290 2322 K C -1.706 174.776 176.600 -0.197 0.000 1.070 2322 K CA -0.992 55.102 56.287 -0.322 0.000 0.843 2322 K CB 0.805 32.866 32.500 -0.731 0.000 1.475 2322 K HN -0.268 nan 8.250 nan 0.000 0.359 2323 E N 1.619 121.699 120.200 -0.200 0.000 2.216 2323 E HA 0.478 4.841 4.350 0.022 0.000 0.279 2323 E C -0.460 176.087 176.600 -0.088 0.000 0.997 2323 E CA -0.569 55.773 56.400 -0.096 0.000 0.817 2323 E CB 1.363 31.026 29.700 -0.061 0.000 1.096 2323 E HN 0.494 nan 8.360 nan 0.000 0.393 2324 I N 1.972 122.530 120.570 -0.020 0.000 2.447 2324 I HA 0.266 4.450 4.170 0.022 0.000 0.287 2324 I C 0.112 176.281 176.117 0.087 0.000 1.023 2324 I CA -0.460 60.853 61.300 0.021 0.000 1.083 2324 I CB 1.523 39.532 38.000 0.017 0.000 1.245 2324 I HN 0.202 nan 8.210 nan 0.000 0.434 2325 E N 4.707 125.009 120.200 0.169 0.000 2.256 2325 E HA 0.662 5.025 4.350 0.022 0.000 0.267 2325 E C -1.495 175.246 176.600 0.236 0.000 0.892 2325 E CA -0.802 55.752 56.400 0.256 0.000 0.775 2325 E CB 3.781 33.765 29.700 0.474 0.000 1.207 2325 E HN 0.273 nan 8.360 nan 0.000 0.420 2326 V N 3.378 123.312 119.914 0.032 0.000 2.760 2326 V HA 0.434 4.568 4.120 0.022 0.000 0.309 2326 V C -1.794 174.009 176.094 -0.487 0.000 1.077 2326 V CA -0.785 61.382 62.300 -0.222 0.000 0.910 2326 V CB 1.831 33.557 31.823 -0.162 0.000 1.008 2326 V HN 0.486 nan 8.190 nan 0.000 0.424 2327 L N 7.601 128.309 121.223 -0.859 0.000 2.298 2327 L HA 0.657 5.010 4.340 0.022 0.000 0.284 2327 L C -1.503 175.035 176.870 -0.553 0.000 1.013 2327 L CA -0.014 54.362 54.840 -0.773 0.000 0.824 2327 L CB 1.316 42.675 42.059 -1.166 0.000 1.221 2327 L HN 0.655 nan 8.230 nan 0.000 0.418 2328 Y N 5.553 125.703 120.300 -0.251 0.000 2.330 2328 Y HA 0.566 5.129 4.550 0.022 0.000 0.336 2328 Y C 0.019 175.833 175.900 -0.142 0.000 1.036 2328 Y CA -0.374 57.613 58.100 -0.187 0.000 1.125 2328 Y CB 1.518 39.891 38.460 -0.144 0.000 1.194 2328 Y HN 0.415 nan 8.280 nan 0.000 0.469 2329 I N 5.182 125.738 120.570 -0.024 0.000 2.437 2329 I HA 0.385 4.568 4.170 0.022 0.000 0.279 2329 I C -0.343 175.768 176.117 -0.009 0.000 1.028 2329 I CA -0.576 60.714 61.300 -0.016 0.000 1.142 2329 I CB 0.738 38.709 38.000 -0.048 0.000 1.266 2329 I HN 0.521 nan 8.210 nan 0.000 0.461 2330 R N 4.021 124.528 120.500 0.011 0.000 2.500 2330 R HA 0.261 4.614 4.340 0.022 0.000 0.277 2330 R C 0.672 176.965 176.300 -0.011 0.000 1.026 2330 R CA -0.617 55.481 56.100 -0.003 0.000 1.058 2330 R CB 0.694 30.990 30.300 -0.007 0.000 1.078 2330 R HN 0.650 nan 8.270 nan 0.000 0.509 2331 N N 0.734 119.420 118.700 -0.023 0.000 2.705 2331 N HA -0.185 4.569 4.740 0.022 0.000 0.255 2331 N C -0.717 174.773 175.510 -0.033 0.000 1.008 2331 N CA -0.272 52.761 53.050 -0.028 0.000 0.742 2331 N CB -0.252 38.225 38.487 -0.017 0.000 0.906 2331 N HN 0.226 nan 8.380 nan 0.000 0.541 2332 V N 0.906 120.793 119.914 -0.045 0.000 2.814 2332 V HA 0.023 4.156 4.120 0.022 0.000 0.307 2332 V C 1.357 177.395 176.094 -0.093 0.000 1.089 2332 V CA 1.204 63.475 62.300 -0.048 0.000 1.212 2332 V CB 1.135 32.923 31.823 -0.059 0.000 0.912 2332 V HN 0.570 nan 8.190 nan 0.000 0.497 2333 T N 0.890 115.402 114.554 -0.071 0.000 2.858 2333 T HA 0.524 4.888 4.350 0.022 0.000 0.285 2333 T C 0.514 175.147 174.700 -0.111 0.000 1.052 2333 T CA -0.527 61.505 62.100 -0.114 0.000 1.009 2333 T CB 1.074 69.952 68.868 0.017 0.000 1.241 2333 T HN 0.145 nan 8.240 nan 0.000 0.542 2334 F N 0.681 120.670 119.950 0.064 0.000 2.293 2334 F HA 0.142 4.690 4.527 0.035 0.000 0.300 2334 F C 3.102 178.952 175.800 0.084 0.000 1.086 2334 F CA 1.686 59.729 58.000 0.073 0.000 1.375 2334 F CB -1.010 38.025 39.000 0.057 0.000 1.045 2334 F HN 0.873 nan 8.300 nan 0.000 0.516 2335 E N 0.127 120.468 120.200 0.236 0.000 2.204 2335 E HA -0.180 4.184 4.350 0.022 0.000 0.195 2335 E C 1.637 178.329 176.600 0.153 0.000 0.990 2335 E CA 1.625 58.125 56.400 0.166 0.000 0.821 2335 E CB -0.853 28.922 29.700 0.124 0.000 0.750 2335 E HN 0.406 nan 8.360 nan 0.000 0.477 2336 D N 0.064 120.560 120.400 0.160 0.000 2.269 2336 D HA 0.118 4.772 4.640 0.022 0.000 0.208 2336 D C 1.207 177.683 176.300 0.294 0.000 0.963 2336 D CA 0.835 54.966 54.000 0.218 0.000 0.864 2336 D CB -0.304 40.605 40.800 0.182 0.000 0.936 2336 D HN 0.538 nan 8.370 nan 0.000 0.505 2337 A N 0.480 123.448 122.820 0.247 0.000 2.555 2337 A HA 0.441 4.775 4.320 0.022 0.000 0.233 2337 A C 1.041 178.782 177.584 0.262 0.000 1.060 2337 A CA 0.969 53.177 52.037 0.286 0.000 0.759 2337 A CB 0.191 19.354 19.000 0.272 0.000 0.995 2337 A HN 0.346 nan 8.150 nan 0.000 0.506 2338 G N -0.045 108.941 108.800 0.310 0.000 2.346 2338 G HA2 0.297 4.270 3.960 0.022 0.000 0.294 2338 G HA3 0.297 4.270 3.960 0.022 0.000 0.294 2338 G C -0.808 173.977 174.900 -0.192 0.000 1.294 2338 G CA -0.163 45.015 45.100 0.130 0.000 0.962 2338 G HN 1.048 nan 8.290 nan 0.000 0.508 2339 E N -0.459 119.245 120.200 -0.827 0.000 2.227 2339 E HA 0.622 4.986 4.350 0.022 0.000 0.282 2339 E C -1.270 174.895 176.600 -0.725 0.000 1.015 2339 E CA -0.635 55.000 56.400 -1.274 0.000 0.823 2339 E CB 0.781 29.315 29.700 -1.943 0.000 1.081 2339 E HN 0.398 nan 8.360 nan 0.000 0.396 2340 Y N 1.745 121.713 120.300 -0.552 0.000 2.409 2340 Y HA 0.349 4.911 4.550 0.021 0.000 0.343 2340 Y C -0.089 175.667 175.900 -0.241 0.000 0.973 2340 Y CA -0.636 57.263 58.100 -0.335 0.000 1.064 2340 Y CB 2.487 40.611 38.460 -0.559 0.000 1.207 2340 Y HN 0.352 nan 8.280 nan 0.000 0.452 2341 T N 1.922 116.490 114.554 0.023 0.000 2.863 2341 T HA 0.306 4.669 4.350 0.022 0.000 0.285 2341 T C -1.293 173.277 174.700 -0.217 0.000 1.009 2341 T CA -0.578 61.498 62.100 -0.040 0.000 0.989 2341 T CB 1.263 70.145 68.868 0.023 0.000 1.004 2341 T HN 0.746 nan 8.240 nan 0.000 0.455 2342 C N 5.078 124.155 119.300 -0.371 0.000 2.251 2342 C HA 0.767 5.241 4.460 0.022 0.000 0.323 2342 C C -0.428 174.342 174.990 -0.366 0.000 1.241 2342 C CA -0.799 57.766 59.018 -0.755 0.000 1.601 2342 C CB -1.681 25.473 27.740 -0.978 0.000 2.251 2342 C HN 0.811 nan 8.230 nan 0.000 0.488 2343 L N 6.886 127.908 121.223 -0.334 0.000 2.287 2343 L HA 0.817 5.170 4.340 0.022 0.000 0.287 2343 L C 0.007 176.758 176.870 -0.199 0.000 1.022 2343 L CA 0.099 54.844 54.840 -0.159 0.000 0.814 2343 L CB 1.218 43.189 42.059 -0.147 0.000 1.217 2343 L HN 0.823 nan 8.230 nan 0.000 0.420 2344 A N 3.398 126.144 122.820 -0.124 0.000 2.350 2344 A HA 0.957 5.290 4.320 0.022 0.000 0.324 2344 A C -0.269 177.289 177.584 -0.043 0.000 1.118 2344 A CA 0.032 51.998 52.037 -0.118 0.000 0.783 2344 A CB 1.420 20.344 19.000 -0.126 0.000 1.236 2344 A HN 0.981 nan 8.150 nan 0.000 0.457 2345 G N 1.124 109.913 108.800 -0.019 0.000 2.706 2345 G HA2 0.573 4.547 3.960 0.022 0.000 0.297 2345 G HA3 0.573 4.547 3.960 0.022 0.000 0.297 2345 G C -1.155 173.768 174.900 0.040 0.000 1.403 2345 G CA -0.568 44.545 45.100 0.021 0.000 0.954 2345 G HN 1.116 nan 8.290 nan 0.000 0.500 2346 N N -1.871 116.851 118.700 0.036 0.000 3.283 2346 N HA 0.398 5.151 4.740 0.022 0.000 0.338 2346 N C 1.152 176.682 175.510 0.034 0.000 1.517 2346 N CA -0.061 53.013 53.050 0.039 0.000 0.733 2346 N CB 0.655 39.164 38.487 0.037 0.000 1.797 2346 N HN 0.452 nan 8.380 nan 0.000 0.637 2347 S N -1.328 114.390 115.700 0.030 0.000 2.595 2347 S HA 0.050 4.534 4.470 0.022 0.000 0.235 2347 S C 1.140 175.754 174.600 0.023 0.000 0.974 2347 S CA 0.408 58.622 58.200 0.024 0.000 0.942 2347 S CB -0.760 62.453 63.200 0.021 0.000 0.766 2347 S HN 0.482 nan 8.310 nan 0.000 0.536 2348 I N 0.798 121.384 120.570 0.027 0.000 2.899 2348 I HA 0.459 4.642 4.170 0.022 0.000 0.257 2348 I C 1.501 177.627 176.117 0.015 0.000 1.115 2348 I CA 0.994 62.307 61.300 0.022 0.000 1.451 2348 I CB -0.129 37.891 38.000 0.034 0.000 1.251 2348 I HN 0.490 nan 8.210 nan 0.000 0.456 2349 G N 0.216 109.028 108.800 0.020 0.000 2.570 2349 G HA2 0.609 4.582 3.960 0.022 0.000 0.310 2349 G HA3 0.609 4.582 3.960 0.022 0.000 0.310 2349 G C -1.647 173.269 174.900 0.026 0.000 1.266 2349 G CA -0.234 44.877 45.100 0.019 0.000 0.825 2349 G HN 0.186 nan 8.290 nan 0.000 0.483 2350 I N -2.721 117.868 120.570 0.033 0.000 3.042 2350 I HA 0.923 5.106 4.170 0.022 0.000 0.310 2350 I C -0.749 175.390 176.117 0.037 0.000 1.117 2350 I CA -1.046 60.282 61.300 0.047 0.000 1.003 2350 I CB 2.291 40.342 38.000 0.084 0.000 1.228 2350 I HN 0.747 nan 8.210 nan 0.000 0.443 2351 S N 2.300 118.018 115.700 0.029 0.000 2.537 2351 S HA 0.851 5.334 4.470 0.022 0.000 0.271 2351 S C -1.497 173.088 174.600 -0.024 0.000 1.148 2351 S CA -0.546 57.605 58.200 -0.082 0.000 0.868 2351 S CB 1.552 64.673 63.200 -0.131 0.000 1.115 2351 S HN 0.836 nan 8.310 nan 0.000 0.461 2352 F N 0.589 120.497 119.950 -0.071 0.000 2.641 2352 F HA 0.664 5.205 4.527 0.024 0.000 0.308 2352 F C -1.069 174.783 175.800 0.087 0.000 1.105 2352 F CA -0.846 57.103 58.000 -0.086 0.000 0.964 2352 F CB 0.873 39.834 39.000 -0.065 0.000 1.294 2352 F HN 0.636 nan 8.300 nan 0.000 0.442 2353 H N 0.523 119.636 119.070 0.070 0.000 2.690 2353 H HA 0.761 5.330 4.556 0.021 0.000 0.368 2353 H C -1.077 174.288 175.328 0.062 0.000 1.150 2353 H CA -1.287 54.780 56.048 0.032 0.000 1.174 2353 H CB 2.406 32.157 29.762 -0.018 0.000 1.684 2353 H HN 0.770 nan 8.280 nan 0.000 0.538 2354 S N 0.879 116.683 115.700 0.173 0.000 2.568 2354 S HA 0.773 5.257 4.470 0.022 0.000 0.293 2354 S C -0.928 173.676 174.600 0.005 0.000 1.089 2354 S CA -0.714 57.508 58.200 0.037 0.000 0.945 2354 S CB 2.058 65.246 63.200 -0.020 0.000 1.077 2354 S HN 0.751 nan 8.310 nan 0.000 0.485 2355 A N 1.039 123.791 122.820 -0.114 0.000 2.515 2355 A HA 0.823 5.156 4.320 0.022 0.000 0.296 2355 A C -2.249 175.218 177.584 -0.196 0.000 1.094 2355 A CA -0.768 51.259 52.037 -0.017 0.000 0.718 2355 A CB 0.955 20.006 19.000 0.085 0.000 1.307 2355 A HN 0.753 nan 8.150 nan 0.000 0.408 2356 W N 0.438 121.819 121.300 0.135 0.000 2.529 2356 W HA 0.594 5.255 4.660 0.001 0.000 0.321 2356 W C -0.517 176.168 176.519 0.276 0.000 1.047 2356 W CA -0.297 57.149 57.345 0.168 0.000 1.216 2356 W CB 1.896 31.419 29.460 0.106 0.000 1.357 2356 W HN 0.535 nan 8.180 nan 0.000 0.489 2357 L N 3.758 125.292 121.223 0.517 0.000 2.265 2357 L HA 0.591 4.945 4.340 0.022 0.000 0.289 2357 L C -0.145 176.945 176.870 0.367 0.000 1.033 2357 L CA 0.160 55.281 54.840 0.468 0.000 0.814 2357 L CB 0.862 43.218 42.059 0.495 0.000 1.203 2357 L HN 0.274 nan 8.230 nan 0.000 0.423 2358 T N 4.783 119.497 114.554 0.265 0.000 2.767 2358 T HA 0.577 4.941 4.350 0.022 0.000 0.284 2358 T C -0.522 174.262 174.700 0.141 0.000 0.973 2358 T CA -0.337 61.886 62.100 0.205 0.000 0.996 2358 T CB 1.246 70.207 68.868 0.156 0.000 0.927 2358 T HN 0.355 nan 8.240 nan 0.000 0.456 2359 V N 5.530 125.531 119.914 0.145 0.000 2.459 2359 V HA 0.565 4.699 4.120 0.022 0.000 0.295 2359 V C -0.118 176.043 176.094 0.111 0.000 1.029 2359 V CA -0.722 61.612 62.300 0.057 0.000 0.874 2359 V CB 1.248 33.055 31.823 -0.027 0.000 0.985 2359 V HN 0.717 nan 8.190 nan 0.000 0.438 2360 L N 0.000 121.253 121.223 0.050 0.000 2.949 2360 L HA 0.000 4.353 4.340 0.022 0.000 0.249 2360 L CA 0.000 54.913 54.840 0.122 0.000 0.813 2360 L CB 0.000 42.106 42.059 0.079 0.000 0.961 2360 L HN 0.000 nan 8.230 nan 0.000 0.502