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 1iqd_1_C DATA FIRST_RESID 2174 DATA SEQUENCE cSMPLGMESK AISDAQITAS SYFTNMFATW SPSKARLHLQ GRSNAWRPQV DATA SEQUENCE NNPKEWLQVD FQKTMKVTGV TTQGVKSLLT SMYVKEFLIS SSQDGHQWTL DATA SEQUENCE FFQNGKVKVF QGNQDSFTPV VNCLDPPLLT RYLRIHPQSW VHQIALRMEV DATA SEQUENCE LGcEAQ 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 2174 c HA 0.000 nan 4.570 nan 0.000 0.325 2174 c C 0.000 174.080 174.090 -0.017 0.000 1.270 2174 c CA 0.000 56.319 56.329 -0.017 0.000 1.963 2174 c CB 0.000 42.501 42.510 -0.014 0.000 2.134 2175 S N 3.306 118.995 115.700 -0.018 0.000 3.022 2175 S HA 0.323 4.794 4.470 0.001 0.000 0.247 2175 S C -0.069 174.521 174.600 -0.017 0.000 0.845 2175 S CA -0.282 57.909 58.200 -0.015 0.000 1.104 2175 S CB -0.316 62.882 63.200 -0.002 0.000 1.228 2175 S HN 0.837 nan 8.310 nan 0.000 0.532 2176 M N 0.627 120.211 119.600 -0.027 0.000 2.342 2176 M HA 0.695 5.175 4.480 0.001 0.000 0.332 2176 M C -2.908 173.373 176.300 -0.032 0.000 1.166 2176 M CA -1.951 53.335 55.300 -0.024 0.000 1.086 2176 M CB 0.115 32.700 32.600 -0.026 0.000 1.541 2176 M HN -0.149 nan 8.290 nan 0.000 0.462 2177 P HA 0.103 nan 4.420 nan 0.000 0.267 2177 P C -0.067 177.213 177.300 -0.033 0.000 1.205 2177 P CA 0.058 63.148 63.100 -0.016 0.000 0.765 2177 P CB 0.488 32.191 31.700 0.005 0.000 0.828 2178 L N 2.003 123.199 121.223 -0.046 0.000 2.558 2178 L HA 0.206 4.546 4.340 0.001 0.000 0.225 2178 L C 1.495 178.359 176.870 -0.009 0.000 1.128 2178 L CA 0.909 55.705 54.840 -0.073 0.000 0.868 2178 L CB -0.455 41.490 42.059 -0.189 0.000 1.006 2178 L HN 0.720 nan 8.230 nan 0.000 0.454 2179 G N -2.032 106.778 108.800 0.018 0.000 2.370 2179 G HA2 -0.188 3.772 3.960 0.001 0.000 0.174 2179 G HA3 -0.188 3.772 3.960 0.001 0.000 0.174 2179 G C 0.826 175.748 174.900 0.038 0.000 1.002 2179 G CA -0.231 44.888 45.100 0.031 0.000 0.730 2179 G HN -0.087 nan 8.290 nan 0.000 0.497 2180 M N 0.659 120.283 119.600 0.040 0.000 2.099 2180 M HA 0.100 4.580 4.480 0.001 0.000 0.262 2180 M C 2.007 178.321 176.300 0.022 0.000 1.067 2180 M CA 1.944 57.260 55.300 0.027 0.000 1.124 2180 M CB -1.001 31.610 32.600 0.018 0.000 1.353 2180 M HN 0.449 nan 8.290 nan 0.000 0.410 2181 E N 0.416 120.633 120.200 0.028 0.000 2.072 2181 E HA -0.131 4.220 4.350 0.001 0.000 0.190 2181 E C 1.948 178.570 176.600 0.037 0.000 0.982 2181 E CA 1.559 57.983 56.400 0.041 0.000 0.803 2181 E CB 0.199 29.940 29.700 0.067 0.000 0.755 2181 E HN 0.511 nan 8.360 nan 0.000 0.453 2182 S N -0.207 115.511 115.700 0.030 0.000 2.489 2182 S HA -0.016 4.454 4.470 0.001 0.000 0.228 2182 S C 0.803 175.413 174.600 0.017 0.000 0.995 2182 S CA 0.655 58.868 58.200 0.022 0.000 0.934 2182 S CB 0.032 63.242 63.200 0.017 0.000 0.771 2182 S HN 0.270 nan 8.310 nan 0.000 0.522 2183 K N -0.626 119.785 120.400 0.017 0.000 3.434 2183 K HA -0.158 4.163 4.320 0.001 0.000 0.303 2183 K C 1.084 177.692 176.600 0.013 0.000 1.351 2183 K CA 0.592 56.886 56.287 0.013 0.000 0.900 2183 K CB -2.238 30.266 32.500 0.008 0.000 1.385 2183 K HN 0.521 nan 8.250 nan 0.000 0.477 2184 A N 0.740 123.569 122.820 0.017 0.000 2.070 2184 A HA -0.008 4.313 4.320 0.001 0.000 0.220 2184 A C 1.053 178.652 177.584 0.025 0.000 1.159 2184 A CA 0.871 52.918 52.037 0.016 0.000 0.656 2184 A CB -0.131 18.877 19.000 0.012 0.000 0.800 2184 A HN 0.352 nan 8.150 nan 0.000 0.453 2185 I N 1.803 122.393 120.570 0.034 0.000 2.306 2185 I HA 0.124 4.295 4.170 0.001 0.000 0.288 2185 I C 0.532 176.657 176.117 0.014 0.000 1.036 2185 I CA -0.496 60.828 61.300 0.041 0.000 1.221 2185 I CB 1.255 39.296 38.000 0.068 0.000 1.385 2185 I HN 0.289 nan 8.210 nan 0.000 0.472 2186 S N 3.240 118.944 115.700 0.006 0.000 2.584 2186 S HA 0.069 4.539 4.470 0.001 0.000 0.270 2186 S C 0.845 175.437 174.600 -0.014 0.000 1.346 2186 S CA -0.604 57.594 58.200 -0.003 0.000 1.018 2186 S CB 1.135 64.334 63.200 -0.003 0.000 0.899 2186 S HN 0.532 nan 8.310 nan 0.000 0.542 2187 D N 1.783 122.172 120.400 -0.018 0.000 2.133 2187 D HA -0.122 4.519 4.640 0.001 0.000 0.195 2187 D C 2.185 178.465 176.300 -0.033 0.000 0.997 2187 D CA 1.934 55.915 54.000 -0.031 0.000 0.840 2187 D CB -0.906 39.875 40.800 -0.033 0.000 0.947 2187 D HN 0.757 nan 8.370 nan 0.000 0.452 2188 A N 0.508 123.316 122.820 -0.020 0.000 2.024 2188 A HA -0.218 4.103 4.320 0.001 0.000 0.220 2188 A C 2.007 179.584 177.584 -0.011 0.000 1.164 2188 A CA 1.320 53.351 52.037 -0.011 0.000 0.643 2188 A CB -0.547 18.453 19.000 -0.000 0.000 0.806 2188 A HN 0.263 nan 8.150 nan 0.000 0.451 2189 Q N -0.911 118.875 119.800 -0.023 0.000 2.472 2189 Q HA 0.202 4.543 4.340 0.001 0.000 0.208 2189 Q C -0.425 175.540 176.000 -0.059 0.000 0.958 2189 Q CA 0.227 56.006 55.803 -0.040 0.000 0.932 2189 Q CB 0.069 28.777 28.738 -0.049 0.000 1.007 2189 Q HN 0.669 nan 8.270 nan 0.000 0.508 2190 I N 1.159 121.694 120.570 -0.059 0.000 2.362 2190 I HA 0.252 4.422 4.170 0.001 0.000 0.289 2190 I C 0.003 176.067 176.117 -0.088 0.000 0.994 2190 I CA -0.538 60.707 61.300 -0.091 0.000 1.158 2190 I CB 1.684 39.622 38.000 -0.104 0.000 1.315 2190 I HN -0.057 nan 8.210 nan 0.000 0.451 2191 T N 2.422 116.929 114.554 -0.077 0.000 2.838 2191 T HA 0.948 5.298 4.350 0.001 0.000 0.292 2191 T C -0.703 173.907 174.700 -0.150 0.000 1.113 2191 T CA -0.905 61.163 62.100 -0.054 0.000 1.008 2191 T CB 2.375 71.293 68.868 0.083 0.000 1.259 2191 T HN 0.724 nan 8.240 nan 0.000 0.520 2192 A N 0.273 122.951 122.820 -0.237 0.000 2.609 2192 A HA 0.728 5.048 4.320 0.001 0.000 0.291 2192 A C 1.053 178.041 177.584 -0.995 0.000 1.096 2192 A CA -0.137 51.498 52.037 -0.670 0.000 0.684 2192 A CB 0.842 19.403 19.000 -0.732 0.000 1.282 2192 A HN 1.478 nan 8.150 nan 0.000 0.412 2193 S N 0.087 114.701 115.700 -1.809 0.000 2.400 2193 S HA 0.144 4.614 4.470 0.001 0.000 0.232 2193 S C 0.852 175.181 174.600 -0.451 0.000 1.025 2193 S CA 1.463 58.838 58.200 -1.374 0.000 0.993 2193 S CB -0.696 61.636 63.200 -1.445 0.000 0.808 2193 S HN 2.433 nan 8.310 nan 0.000 0.478 2194 S N -0.690 114.895 115.700 -0.191 0.000 2.627 2194 S HA 0.595 5.065 4.470 0.001 0.000 0.268 2194 S C -1.480 173.309 174.600 0.316 0.000 1.130 2194 S CA -0.993 57.215 58.200 0.014 0.000 0.819 2194 S CB 0.619 63.774 63.200 -0.075 0.000 1.100 2194 S HN 1.011 nan 8.310 nan 0.000 0.465 2195 Y N -0.668 119.709 120.300 0.128 0.000 2.519 2195 Y HA 0.804 5.354 4.550 0.001 0.000 0.336 2195 Y C -1.352 174.624 175.900 0.126 0.000 1.089 2195 Y CA -1.655 56.547 58.100 0.171 0.000 1.025 2195 Y CB 0.578 39.219 38.460 0.302 0.000 1.318 2195 Y HN 0.768 nan 8.280 nan 0.000 0.452 2196 F N 3.969 123.933 119.950 0.024 0.000 2.467 2196 F HA 0.572 5.100 4.527 0.001 0.000 0.362 2196 F C 0.111 176.028 175.800 0.195 0.000 1.090 2196 F CA -0.021 57.964 58.000 -0.025 0.000 1.202 2196 F CB 0.849 39.737 39.000 -0.187 0.000 1.113 2196 F HN 0.735 nan 8.300 nan 0.000 0.541 2197 T N 3.489 117.692 114.554 -0.584 0.000 2.887 2197 T HA 0.518 4.868 4.350 0.001 0.000 0.288 2197 T C -0.852 173.360 174.700 -0.814 0.000 1.021 2197 T CA -0.926 60.911 62.100 -0.437 0.000 1.000 2197 T CB 1.795 70.518 68.868 -0.241 0.000 1.034 2197 T HN 0.808 nan 8.240 nan 0.000 0.467 2198 N N 1.033 119.453 118.700 -0.468 0.000 2.972 2198 N HA 0.408 5.148 4.740 0.001 0.000 0.262 2198 N C -1.001 174.379 175.510 -0.216 0.000 1.478 2198 N CA -1.054 51.776 53.050 -0.366 0.000 0.841 2198 N CB 2.040 40.393 38.487 -0.224 0.000 1.512 2198 N HN 0.739 nan 8.380 nan 0.000 0.548 2199 M N 2.204 121.663 119.600 -0.234 0.000 2.327 2199 M HA 0.068 4.548 4.480 0.001 0.000 0.353 2199 M C -0.586 175.532 176.300 -0.303 0.000 1.539 2199 M CA 0.897 55.933 55.300 -0.440 0.000 1.039 2199 M CB -0.764 31.497 32.600 -0.564 0.000 1.967 2199 M HN 0.739 nan 8.290 nan 0.000 0.459 2200 F N 1.429 121.356 119.950 -0.039 0.000 3.084 2200 F HA -0.305 4.223 4.527 0.001 0.000 0.286 2200 F C 0.218 175.978 175.800 -0.067 0.000 0.855 2200 F CA 0.090 58.064 58.000 -0.044 0.000 1.091 2200 F CB -2.092 36.889 39.000 -0.032 0.000 1.177 2200 F HN 0.725 nan 8.300 nan 0.000 0.542 2201 A N 0.119 122.963 122.820 0.040 0.000 2.520 2201 A HA 0.784 5.105 4.320 0.001 0.000 0.298 2201 A C -0.426 177.109 177.584 -0.082 0.000 1.051 2201 A CA -0.029 51.973 52.037 -0.059 0.000 0.690 2201 A CB 2.292 21.280 19.000 -0.020 0.000 1.281 2201 A HN 0.183 nan 8.150 nan 0.000 0.402 2202 T N 1.463 115.921 114.554 -0.161 0.000 3.170 2202 T HA 0.475 4.826 4.350 0.001 0.000 0.315 2202 T C -1.814 172.846 174.700 -0.067 0.000 0.967 2202 T CA -0.061 62.037 62.100 -0.003 0.000 1.024 2202 T CB 0.083 68.987 68.868 0.060 0.000 1.018 2202 T HN 0.556 nan 8.240 nan 0.000 0.449 2203 W N 5.254 126.636 121.300 0.136 0.000 1.603 2203 W HA 0.387 5.047 4.660 0.001 0.000 0.392 2203 W C 1.130 177.743 176.519 0.157 0.000 0.661 2203 W CA -0.815 56.604 57.345 0.123 0.000 2.021 2203 W CB -0.312 29.215 29.460 0.111 0.000 1.759 2203 W HN 0.727 nan 8.180 nan 0.000 0.334 2204 S N -0.065 115.716 115.700 0.135 0.000 2.600 2204 S HA 0.214 4.684 4.470 0.001 0.000 0.265 2204 S C -1.461 173.187 174.600 0.081 0.000 1.325 2204 S CA -0.922 57.171 58.200 -0.178 0.000 1.002 2204 S CB 1.341 64.279 63.200 -0.437 0.000 0.921 2204 S HN 0.026 nan 8.310 nan 0.000 0.554 2205 P HA -0.129 nan 4.420 nan 0.000 0.216 2205 P C 1.604 178.870 177.300 -0.058 0.000 1.150 2205 P CA 1.732 64.782 63.100 -0.084 0.000 0.843 2205 P CB -0.241 31.301 31.700 -0.263 0.000 0.787 2206 S N -1.606 114.047 115.700 -0.078 0.000 2.595 2206 S HA -0.035 4.435 4.470 0.001 0.000 0.235 2206 S C 1.530 176.124 174.600 -0.010 0.000 0.974 2206 S CA 0.734 58.902 58.200 -0.052 0.000 0.942 2206 S CB -0.755 62.405 63.200 -0.066 0.000 0.766 2206 S HN 0.058 nan 8.310 nan 0.000 0.536 2207 K N 1.334 121.756 120.400 0.035 0.000 2.393 2207 K HA 0.336 4.656 4.320 0.001 0.000 0.193 2207 K C 0.974 177.636 176.600 0.103 0.000 1.026 2207 K CA 0.588 56.912 56.287 0.062 0.000 1.064 2207 K CB -0.213 32.338 32.500 0.084 0.000 0.833 2207 K HN 0.470 nan 8.250 nan 0.000 0.521 2208 A N 2.307 125.194 122.820 0.112 0.000 2.958 2208 A HA 0.077 4.397 4.320 0.001 0.000 0.247 2208 A C -0.193 177.414 177.584 0.039 0.000 1.679 2208 A CA -0.096 52.007 52.037 0.110 0.000 1.345 2208 A CB -0.543 18.521 19.000 0.106 0.000 1.013 2208 A HN 0.084 nan 8.150 nan 0.000 0.641 2209 R N -0.092 120.430 120.500 0.036 0.000 2.387 2209 R HA 0.424 4.764 4.340 0.001 0.000 0.314 2209 R C -0.759 175.542 176.300 0.002 0.000 0.958 2209 R CA -1.010 55.099 56.100 0.015 0.000 0.846 2209 R CB 1.541 31.854 30.300 0.021 0.000 1.147 2209 R HN 0.369 nan 8.270 nan 0.000 0.447 2210 L N 4.623 125.821 121.223 -0.042 0.000 2.653 2210 L HA -0.176 4.165 4.340 0.001 0.000 0.288 2210 L C 0.429 177.254 176.870 -0.076 0.000 1.243 2210 L CA 1.330 56.077 54.840 -0.154 0.000 0.906 2210 L CB -0.356 41.586 42.059 -0.194 0.000 1.154 2210 L HN 0.737 nan 8.230 nan 0.000 0.498 2211 H N 0.984 120.087 119.070 0.055 0.000 3.179 2211 H HA -0.228 4.329 4.556 0.001 0.000 0.250 2211 H C 0.140 175.497 175.328 0.049 0.000 1.142 2211 H CA 0.801 56.883 56.048 0.057 0.000 1.165 2211 H CB -1.652 28.138 29.762 0.047 0.000 1.253 2211 H HN 0.429 nan 8.280 nan 0.000 0.325 2212 L N 1.989 123.284 121.223 0.120 0.000 2.456 2212 L HA 0.188 4.529 4.340 0.001 0.000 0.272 2212 L C 0.598 177.515 176.870 0.078 0.000 1.189 2212 L CA 0.594 55.484 54.840 0.083 0.000 0.846 2212 L CB 0.691 42.784 42.059 0.056 0.000 1.111 2212 L HN 0.068 nan 8.230 nan 0.000 0.475 2213 Q N 2.823 122.654 119.800 0.052 0.000 2.486 2213 Q HA 0.845 5.186 4.340 0.001 0.000 0.274 2213 Q C -0.021 175.981 176.000 0.003 0.000 1.076 2213 Q CA -0.217 55.608 55.803 0.038 0.000 0.872 2213 Q CB 1.591 30.349 28.738 0.034 0.000 1.383 2213 Q HN 1.011 nan 8.270 nan 0.000 0.478 2214 G N 0.389 109.183 108.800 -0.009 0.000 2.525 2214 G HA2 -0.156 3.805 3.960 0.001 0.000 0.685 2214 G HA3 -0.156 3.805 3.960 0.001 0.000 0.685 2214 G C -1.029 173.821 174.900 -0.084 0.000 1.290 2214 G CA -0.626 44.448 45.100 -0.042 0.000 0.915 2214 G HN 0.543 nan 8.290 nan 0.000 0.548 2215 R N 0.040 120.468 120.500 -0.119 0.000 2.537 2215 R HA 0.446 4.786 4.340 0.001 0.000 0.280 2215 R C 0.947 177.009 176.300 -0.397 0.000 1.058 2215 R CA 0.809 56.791 56.100 -0.196 0.000 1.057 2215 R CB -0.156 30.052 30.300 -0.153 0.000 0.973 2215 R HN 1.565 nan 8.270 nan 0.000 0.438 2216 S N 2.492 117.745 115.700 -0.744 0.000 3.631 2216 S HA -0.158 4.312 4.470 0.001 0.000 0.366 2216 S C -0.013 174.131 174.600 -0.760 0.000 0.993 2216 S CA 1.069 58.271 58.200 -1.664 0.000 1.167 2216 S CB -1.500 60.749 63.200 -1.585 0.000 0.909 2216 S HN 0.891 nan 8.310 nan 0.000 0.478 2217 N N 0.743 119.254 118.700 -0.314 0.000 3.111 2217 N HA 0.481 5.221 4.740 0.001 0.000 0.302 2217 N C -0.133 175.462 175.510 0.142 0.000 1.317 2217 N CA 0.557 53.583 53.050 -0.040 0.000 1.151 2217 N CB -0.069 38.422 38.487 0.007 0.000 1.456 2217 N HN 0.802 nan 8.380 nan 0.000 0.547 2218 A N -0.246 122.727 122.820 0.255 0.000 2.569 2218 A HA 0.367 4.687 4.320 0.001 0.000 0.292 2218 A C -2.091 175.763 177.584 0.449 0.000 1.032 2218 A CA -1.169 51.080 52.037 0.353 0.000 0.669 2218 A CB 0.097 19.321 19.000 0.372 0.000 1.290 2218 A HN 0.381 nan 8.150 nan 0.000 0.422 2219 W N 2.203 123.606 121.300 0.172 0.000 2.272 2219 W HA 0.729 5.389 4.660 0.001 0.000 0.318 2219 W C 0.029 176.609 176.519 0.102 0.000 1.255 2219 W CA 0.000 57.427 57.345 0.136 0.000 1.200 2219 W CB 0.609 30.084 29.460 0.024 0.000 1.170 2219 W HN 0.694 nan 8.180 nan 0.000 0.549 2220 R N 7.033 127.012 120.500 -0.867 0.000 2.564 2220 R HA 0.361 4.701 4.340 0.001 0.000 0.284 2220 R C -2.382 173.247 176.300 -1.118 0.000 1.031 2220 R CA -1.895 53.548 56.100 -1.094 0.000 0.904 2220 R CB 2.471 32.335 30.300 -0.726 0.000 1.199 2220 R HN 0.280 nan 8.270 nan 0.000 0.443 2221 P HA -0.003 nan 4.420 nan 0.000 0.274 2221 P C -0.110 177.007 177.300 -0.306 0.000 1.246 2221 P CA -0.292 62.487 63.100 -0.535 0.000 0.795 2221 P CB 0.990 32.394 31.700 -0.494 0.000 1.006 2222 Q N -0.100 119.624 119.800 -0.128 0.000 2.061 2222 Q HA -0.049 4.292 4.340 0.001 0.000 0.204 2222 Q C 0.721 176.630 176.000 -0.152 0.000 0.984 2222 Q CA 1.728 57.515 55.803 -0.028 0.000 0.846 2222 Q CB -0.485 28.230 28.738 -0.039 0.000 0.902 2222 Q HN 0.487 nan 8.270 nan 0.000 0.421 2223 V N -0.920 118.873 119.914 -0.203 0.000 2.735 2223 V HA 0.493 4.614 4.120 0.001 0.000 0.310 2223 V C -0.536 175.376 176.094 -0.303 0.000 1.061 2223 V CA -1.283 60.880 62.300 -0.228 0.000 0.913 2223 V CB 1.956 33.702 31.823 -0.129 0.000 1.005 2223 V HN 0.018 nan 8.190 nan 0.000 0.428 2224 N N 4.169 122.657 118.700 -0.353 0.000 2.411 2224 N HA 0.389 5.129 4.740 0.001 0.000 0.259 2224 N C -0.594 174.766 175.510 -0.250 0.000 1.103 2224 N CA 0.140 52.871 53.050 -0.532 0.000 0.954 2224 N CB 0.977 39.084 38.487 -0.633 0.000 1.085 2224 N HN 1.084 nan 8.380 nan 0.000 0.485 2225 N N 0.273 118.799 118.700 -0.290 0.000 2.823 2225 N HA 0.339 5.080 4.740 0.001 0.000 0.251 2225 N C -2.776 172.803 175.510 0.115 0.000 1.392 2225 N CA -1.154 51.943 53.050 0.078 0.000 0.864 2225 N CB 1.576 40.094 38.487 0.051 0.000 1.481 2225 N HN 0.026 nan 8.380 nan 0.000 0.508 2226 P HA -0.032 nan 4.420 nan 0.000 0.242 2226 P C -0.173 177.253 177.300 0.210 0.000 1.197 2226 P CA 0.857 64.125 63.100 0.280 0.000 0.765 2226 P CB 0.162 32.012 31.700 0.250 0.000 0.936 2227 K N -0.512 119.984 120.400 0.160 0.000 2.372 2227 K HA 0.128 4.448 4.320 0.001 0.000 0.200 2227 K C 0.526 177.246 176.600 0.201 0.000 1.022 2227 K CA -0.085 56.311 56.287 0.182 0.000 1.125 2227 K CB 0.464 33.043 32.500 0.131 0.000 0.855 2227 K HN 0.162 nan 8.250 nan 0.000 0.524 2228 E N 1.054 121.330 120.200 0.126 0.000 2.318 2228 E HA 0.214 4.565 4.350 0.001 0.000 0.265 2228 E C -0.178 176.516 176.600 0.156 0.000 1.069 2228 E CA -0.218 56.196 56.400 0.025 0.000 0.893 2228 E CB 0.917 30.617 29.700 0.000 0.000 1.076 2228 E HN 0.149 nan 8.360 nan 0.000 0.414 2229 W N 1.024 122.354 121.300 0.050 0.000 3.248 2229 W HA 0.490 5.150 4.660 0.001 0.000 0.311 2229 W C -1.830 174.337 176.519 -0.586 0.000 1.258 2229 W CA -0.928 56.261 57.345 -0.259 0.000 1.191 2229 W CB 0.365 29.553 29.460 -0.454 0.000 1.389 2229 W HN 0.312 nan 8.180 nan 0.000 0.561 2230 L N 2.613 123.555 121.223 -0.467 0.000 2.322 2230 L HA 0.490 4.830 4.340 0.001 0.000 0.281 2230 L C -0.310 176.409 176.870 -0.253 0.000 1.014 2230 L CA -0.429 53.952 54.840 -0.766 0.000 0.815 2230 L CB 1.906 43.359 42.059 -1.011 0.000 1.247 2230 L HN 0.557 nan 8.230 nan 0.000 0.421 2231 Q N 3.562 123.296 119.800 -0.111 0.000 2.342 2231 Q HA 0.729 5.069 4.340 0.001 0.000 0.267 2231 Q C -1.973 173.962 176.000 -0.107 0.000 1.038 2231 Q CA -0.815 54.949 55.803 -0.064 0.000 0.832 2231 Q CB 2.220 30.996 28.738 0.063 0.000 1.323 2231 Q HN 0.589 nan 8.270 nan 0.000 0.448 2232 V N 3.155 122.973 119.914 -0.159 0.000 2.540 2232 V HA 0.291 4.411 4.120 0.001 0.000 0.302 2232 V C -1.038 174.785 176.094 -0.453 0.000 1.035 2232 V CA -0.733 61.388 62.300 -0.299 0.000 0.873 2232 V CB 1.804 33.389 31.823 -0.397 0.000 0.992 2232 V HN 0.807 nan 8.190 nan 0.000 0.428 2233 D N 3.182 123.343 120.400 -0.399 0.000 2.441 2233 D HA 0.374 5.014 4.640 0.001 0.000 0.231 2233 D C 0.461 176.483 176.300 -0.463 0.000 1.073 2233 D CA -0.464 53.209 54.000 -0.544 0.000 0.850 2233 D CB 0.954 41.565 40.800 -0.316 0.000 1.062 2233 D HN 0.375 nan 8.370 nan 0.000 0.524 2234 F N 2.079 121.883 119.950 -0.243 0.000 2.699 2234 F HA -0.043 4.485 4.527 0.001 0.000 0.298 2234 F C 1.762 177.464 175.800 -0.163 0.000 1.154 2234 F CA 0.077 57.982 58.000 -0.159 0.000 1.457 2234 F CB -0.033 38.893 39.000 -0.123 0.000 1.106 2234 F HN 0.416 nan 8.300 nan 0.000 0.585 2235 Q N 0.030 119.755 119.800 -0.124 0.000 2.362 2235 Q HA -0.273 4.067 4.340 0.001 0.000 0.220 2235 Q C -0.273 175.698 176.000 -0.047 0.000 0.713 2235 Q CA 1.460 57.201 55.803 -0.103 0.000 1.345 2235 Q CB -1.928 26.784 28.738 -0.043 0.000 1.570 2235 Q HN 0.659 nan 8.270 nan 0.000 0.701 2236 K N -1.944 118.450 120.400 -0.010 0.000 2.607 2236 K HA 0.546 4.867 4.320 0.001 0.000 0.287 2236 K C -1.051 175.572 176.600 0.038 0.000 0.996 2236 K CA -0.886 55.405 56.287 0.007 0.000 0.876 2236 K CB 1.099 33.603 32.500 0.006 0.000 1.496 2236 K HN -0.145 nan 8.250 nan 0.000 0.415 2237 T N 2.469 117.038 114.554 0.024 0.000 2.814 2237 T HA 0.304 4.654 4.350 0.001 0.000 0.297 2237 T C -0.102 174.597 174.700 -0.003 0.000 0.956 2237 T CA -0.229 61.892 62.100 0.036 0.000 1.123 2237 T CB 0.097 68.981 68.868 0.026 0.000 0.902 2237 T HN 0.305 nan 8.240 nan 0.000 0.528 2238 M N 2.373 121.959 119.600 -0.022 0.000 2.690 2238 M HA 0.451 4.931 4.480 0.001 0.000 0.302 2238 M C -0.184 176.058 176.300 -0.097 0.000 1.234 2238 M CA -1.024 54.190 55.300 -0.145 0.000 0.853 2238 M CB 2.266 34.597 32.600 -0.447 0.000 1.748 2238 M HN 0.425 nan 8.290 nan 0.000 0.469 2239 K N 1.712 122.046 120.400 -0.110 0.000 2.264 2239 K HA 0.526 4.846 4.320 0.001 0.000 0.277 2239 K C -1.495 175.055 176.600 -0.084 0.000 1.067 2239 K CA -0.286 55.968 56.287 -0.055 0.000 0.900 2239 K CB 0.652 33.130 32.500 -0.037 0.000 1.124 2239 K HN 0.507 nan 8.250 nan 0.000 0.469 2240 V N 4.518 124.410 119.914 -0.038 0.000 2.364 2240 V HA 0.107 4.227 4.120 0.001 0.000 0.272 2240 V C 1.116 177.207 176.094 -0.004 0.000 1.036 2240 V CA -0.428 61.849 62.300 -0.038 0.000 0.880 2240 V CB 0.997 32.837 31.823 0.028 0.000 0.991 2240 V HN 0.977 nan 8.190 nan 0.000 0.460 2241 T N 0.440 114.983 114.554 -0.020 0.000 3.040 2241 T HA 0.528 4.878 4.350 0.001 0.000 0.250 2241 T C 0.655 175.350 174.700 -0.009 0.000 1.058 2241 T CA 0.396 62.497 62.100 0.002 0.000 0.988 2241 T CB 0.514 69.385 68.868 0.005 0.000 0.993 2241 T HN 1.106 nan 8.240 nan 0.000 0.519 2242 G N 0.591 109.371 108.800 -0.033 0.000 2.328 2242 G HA2 0.474 4.434 3.960 0.001 0.000 0.295 2242 G HA3 0.474 4.434 3.960 0.001 0.000 0.295 2242 G C -1.681 173.184 174.900 -0.059 0.000 1.413 2242 G CA -0.222 44.851 45.100 -0.046 0.000 0.817 2242 G HN 0.947 nan 8.290 nan 0.000 0.546 2243 V N -2.716 117.154 119.914 -0.074 0.000 2.876 2243 V HA 0.957 5.077 4.120 0.001 0.000 0.312 2243 V C -0.404 175.652 176.094 -0.063 0.000 1.085 2243 V CA -0.819 61.429 62.300 -0.086 0.000 0.945 2243 V CB 1.699 33.425 31.823 -0.161 0.000 1.017 2243 V HN 0.984 nan 8.190 nan 0.000 0.428 2244 T N 2.865 117.374 114.554 -0.074 0.000 2.786 2244 T HA 0.708 5.059 4.350 0.001 0.000 0.283 2244 T C 0.036 174.672 174.700 -0.105 0.000 0.992 2244 T CA -0.160 61.903 62.100 -0.062 0.000 0.954 2244 T CB 1.310 70.149 68.868 -0.048 0.000 0.934 2244 T HN 1.226 nan 8.240 nan 0.000 0.440 2245 T N 1.258 115.756 114.554 -0.093 0.000 2.918 2245 T HA 0.771 5.121 4.350 0.001 0.000 0.286 2245 T C -0.801 173.856 174.700 -0.072 0.000 1.026 2245 T CA -0.907 61.123 62.100 -0.116 0.000 1.031 2245 T CB 2.265 71.038 68.868 -0.158 0.000 1.046 2245 T HN 0.594 nan 8.240 nan 0.000 0.479 2246 Q N 0.280 120.047 119.800 -0.055 0.000 2.377 2246 Q HA 0.584 4.924 4.340 0.001 0.000 0.279 2246 Q C -0.240 175.781 176.000 0.035 0.000 1.049 2246 Q CA -0.908 54.873 55.803 -0.038 0.000 0.825 2246 Q CB 1.939 30.626 28.738 -0.084 0.000 1.401 2246 Q HN 1.021 nan 8.270 nan 0.000 0.404 2247 G N 0.533 109.375 108.800 0.069 0.000 2.630 2247 G HA2 0.684 4.644 3.960 0.001 0.000 0.223 2247 G HA3 0.684 4.644 3.960 0.001 0.000 0.223 2247 G C -0.865 174.138 174.900 0.172 0.000 1.434 2247 G CA -0.229 44.973 45.100 0.170 0.000 1.057 2247 G HN 0.533 nan 8.290 nan 0.000 0.570 2248 V N -1.295 118.747 119.914 0.213 0.000 3.147 2248 V HA 0.563 4.683 4.120 0.001 0.000 0.299 2248 V C -0.834 175.400 176.094 0.233 0.000 1.302 2248 V CA -1.048 61.385 62.300 0.223 0.000 1.015 2248 V CB 1.971 33.946 31.823 0.254 0.000 1.086 2248 V HN 0.832 nan 8.190 nan 0.000 0.437 2249 K N 1.268 121.807 120.400 0.232 0.000 2.397 2249 K HA 0.738 5.059 4.320 0.001 0.000 0.253 2249 K C 0.303 177.025 176.600 0.203 0.000 0.932 2249 K CA -0.204 56.209 56.287 0.211 0.000 0.795 2249 K CB 2.211 34.831 32.500 0.201 0.000 1.159 2249 K HN 1.020 nan 8.250 nan 0.000 0.424 2250 S N 3.547 119.363 115.700 0.193 0.000 2.307 2250 S HA 0.169 4.640 4.470 0.001 0.000 0.252 2250 S C 1.494 176.173 174.600 0.132 0.000 1.204 2250 S CA -0.676 57.641 58.200 0.196 0.000 1.018 2250 S CB -0.288 63.033 63.200 0.202 0.000 1.077 2250 S HN 0.645 nan 8.310 nan 0.000 0.454 2251 L N -0.288 120.999 121.223 0.108 0.000 1.989 2251 L HA -0.053 4.287 4.340 0.001 0.000 0.211 2251 L C 1.989 178.901 176.870 0.070 0.000 1.071 2251 L CA 1.654 56.540 54.840 0.077 0.000 0.749 2251 L CB -0.396 41.701 42.059 0.063 0.000 0.890 2251 L HN 0.558 nan 8.230 nan 0.000 0.431 2252 L N -3.113 118.152 121.223 0.070 0.000 2.806 2252 L HA 0.122 4.463 4.340 0.001 0.000 0.242 2252 L C 1.021 177.944 176.870 0.089 0.000 1.068 2252 L CA -0.111 54.770 54.840 0.068 0.000 0.923 2252 L CB 0.461 42.549 42.059 0.048 0.000 1.364 2252 L HN 0.048 nan 8.230 nan 0.000 0.511 2253 T N 0.362 114.964 114.554 0.080 0.000 2.817 2253 T HA 0.333 4.684 4.350 0.001 0.000 0.293 2253 T C 0.158 174.965 174.700 0.177 0.000 0.964 2253 T CA -0.086 62.076 62.100 0.103 0.000 1.085 2253 T CB 0.979 69.834 68.868 -0.022 0.000 0.921 2253 T HN 0.008 nan 8.240 nan 0.000 0.502 2254 S N 4.645 120.504 115.700 0.266 0.000 2.554 2254 S HA 0.647 5.118 4.470 0.001 0.000 0.278 2254 S C -0.297 174.437 174.600 0.224 0.000 1.242 2254 S CA -0.703 57.664 58.200 0.278 0.000 1.051 2254 S CB 0.681 64.087 63.200 0.343 0.000 0.986 2254 S HN 0.762 nan 8.310 nan 0.000 0.502 2255 M N 3.254 122.950 119.600 0.159 0.000 2.386 2255 M HA 0.572 5.052 4.480 0.001 0.000 0.293 2255 M C -1.598 174.745 176.300 0.071 0.000 1.120 2255 M CA -0.671 54.613 55.300 -0.028 0.000 0.909 2255 M CB 2.054 34.620 32.600 -0.055 0.000 1.661 2255 M HN 0.819 nan 8.290 nan 0.000 0.452 2256 Y N -0.883 119.438 120.300 0.034 0.000 2.687 2256 Y HA 0.650 5.200 4.550 0.001 0.000 0.338 2256 Y C -1.760 174.207 175.900 0.111 0.000 1.189 2256 Y CA -1.513 56.616 58.100 0.048 0.000 1.097 2256 Y CB 0.289 38.770 38.460 0.035 0.000 1.342 2256 Y HN 0.326 nan 8.280 nan 0.000 0.461 2257 V N 3.275 123.397 119.914 0.348 0.000 2.461 2257 V HA 0.282 4.402 4.120 0.001 0.000 0.275 2257 V C 0.584 176.929 176.094 0.418 0.000 1.047 2257 V CA -0.480 62.037 62.300 0.362 0.000 0.955 2257 V CB 1.304 33.301 31.823 0.291 0.000 0.988 2257 V HN 0.923 nan 8.190 nan 0.000 0.471 2258 K N 2.465 123.090 120.400 0.375 0.000 2.166 2258 K HA 0.198 4.519 4.320 0.001 0.000 0.201 2258 K C 0.239 176.986 176.600 0.245 0.000 1.052 2258 K CA 0.697 57.158 56.287 0.290 0.000 0.969 2258 K CB 0.431 33.045 32.500 0.191 0.000 0.761 2258 K HN 0.698 nan 8.250 nan 0.000 0.459 2259 E N -0.231 120.129 120.200 0.266 0.000 2.340 2259 E HA 0.389 4.739 4.350 0.001 0.000 0.273 2259 E C -1.319 175.491 176.600 0.349 0.000 0.891 2259 E CA -0.815 55.703 56.400 0.196 0.000 0.757 2259 E CB 2.050 31.804 29.700 0.089 0.000 1.231 2259 E HN -0.040 nan 8.360 nan 0.000 0.439 2260 F N -0.432 119.661 119.950 0.238 0.000 2.713 2260 F HA 0.614 5.142 4.527 0.000 0.000 0.311 2260 F C -1.986 174.017 175.800 0.340 0.000 1.141 2260 F CA -1.168 56.987 58.000 0.257 0.000 0.939 2260 F CB 0.842 39.960 39.000 0.197 0.000 1.325 2260 F HN 0.256 nan 8.300 nan 0.000 0.453 2261 L N 2.201 123.746 121.223 0.537 0.000 2.313 2261 L HA 0.710 5.050 4.340 0.001 0.000 0.268 2261 L C -0.762 176.480 176.870 0.621 0.000 1.010 2261 L CA -1.167 53.964 54.840 0.484 0.000 0.814 2261 L CB 2.194 44.419 42.059 0.277 0.000 1.304 2261 L HN 0.642 nan 8.230 nan 0.000 0.441 2262 I N 0.574 121.480 120.570 0.561 0.000 2.582 2262 I HA 0.380 4.550 4.170 0.001 0.000 0.292 2262 I C -0.515 175.878 176.117 0.460 0.000 1.066 2262 I CA -0.203 61.361 61.300 0.439 0.000 1.053 2262 I CB 2.317 40.450 38.000 0.220 0.000 1.241 2262 I HN 0.672 nan 8.210 nan 0.000 0.421 2263 S N 3.595 119.549 115.700 0.424 0.000 2.570 2263 S HA 0.878 5.348 4.470 0.001 0.000 0.286 2263 S C -0.646 174.252 174.600 0.496 0.000 1.099 2263 S CA -0.579 57.887 58.200 0.443 0.000 0.913 2263 S CB 2.107 65.558 63.200 0.419 0.000 1.085 2263 S HN 0.665 nan 8.310 nan 0.000 0.480 2264 S N 0.473 116.504 115.700 0.551 0.000 2.627 2264 S HA 0.896 5.367 4.470 0.001 0.000 0.283 2264 S C -0.682 174.049 174.600 0.219 0.000 1.127 2264 S CA -0.689 57.791 58.200 0.468 0.000 0.863 2264 S CB 1.500 64.897 63.200 0.329 0.000 1.121 2264 S HN 1.426 nan 8.310 nan 0.000 0.479 2265 S N -0.326 115.315 115.700 -0.099 0.000 2.547 2265 S HA 0.406 4.876 4.470 0.001 0.000 0.270 2265 S C -0.706 173.805 174.600 -0.149 0.000 1.150 2265 S CA -0.549 57.360 58.200 -0.485 0.000 0.850 2265 S CB 1.654 63.836 63.200 -1.698 0.000 1.118 2265 S HN 0.683 nan 8.310 nan 0.000 0.461 2266 Q N 1.310 121.033 119.800 -0.129 0.000 2.378 2266 Q HA 0.135 4.475 4.340 0.001 0.000 0.216 2266 Q C 0.385 176.442 176.000 0.094 0.000 0.892 2266 Q CA 0.667 56.499 55.803 0.048 0.000 0.931 2266 Q CB 0.163 28.906 28.738 0.008 0.000 1.086 2266 Q HN 0.871 nan 8.270 nan 0.000 0.528 2267 D N -1.473 118.828 120.400 -0.166 0.000 2.474 2267 D HA 0.133 4.773 4.640 0.001 0.000 0.213 2267 D C 1.106 177.067 176.300 -0.565 0.000 1.120 2267 D CA 0.620 54.518 54.000 -0.171 0.000 0.836 2267 D CB 0.409 41.129 40.800 -0.133 0.000 1.019 2267 D HN 0.188 nan 8.370 nan 0.000 0.507 2268 G N 0.441 108.453 108.800 -1.314 0.000 2.159 2268 G HA2 -0.325 3.636 3.960 0.001 0.000 0.256 2268 G HA3 -0.325 3.636 3.960 0.001 0.000 0.256 2268 G C 0.636 174.977 174.900 -0.932 0.000 0.977 2268 G CA 0.783 44.924 45.100 -1.599 0.000 0.652 2268 G HN 0.534 nan 8.290 nan 0.000 0.531 2269 H N -1.651 116.959 119.070 -0.766 0.000 3.436 2269 H HA 0.293 4.850 4.556 0.001 0.000 0.244 2269 H C 1.104 176.209 175.328 -0.370 0.000 1.009 2269 H CA 0.438 56.277 56.048 -0.348 0.000 1.129 2269 H CB 0.487 30.148 29.762 -0.169 0.000 1.473 2269 H HN 0.267 nan 8.280 nan 0.000 0.510 2270 Q N 1.319 120.875 119.800 -0.407 0.000 2.571 2270 Q HA 0.100 4.441 4.340 0.001 0.000 0.222 2270 Q C -1.464 174.330 176.000 -0.343 0.000 1.167 2270 Q CA -0.416 55.247 55.803 -0.234 0.000 0.966 2270 Q CB -0.182 28.464 28.738 -0.153 0.000 1.274 2270 Q HN 0.306 nan 8.270 nan 0.000 0.552 2271 W N 1.674 122.950 121.300 -0.040 0.000 2.381 2271 W HA 0.370 5.031 4.660 0.001 0.000 0.329 2271 W C 0.254 176.792 176.519 0.033 0.000 1.157 2271 W CA -0.401 56.932 57.345 -0.021 0.000 1.240 2271 W CB 1.404 30.827 29.460 -0.061 0.000 1.199 2271 W HN 0.185 nan 8.180 nan 0.000 0.579 2272 T N 3.722 118.475 114.554 0.331 0.000 2.879 2272 T HA 0.407 4.757 4.350 0.001 0.000 0.290 2272 T C -0.328 174.587 174.700 0.358 0.000 0.993 2272 T CA -0.760 61.507 62.100 0.277 0.000 0.975 2272 T CB 0.616 69.595 68.868 0.184 0.000 0.981 2272 T HN 0.117 nan 8.240 nan 0.000 0.439 2273 L N 2.761 124.208 121.223 0.372 0.000 2.461 2273 L HA 0.379 4.720 4.340 0.001 0.000 0.272 2273 L C 0.196 177.347 176.870 0.468 0.000 1.197 2273 L CA -0.580 54.462 54.840 0.338 0.000 0.836 2273 L CB 0.302 42.443 42.059 0.136 0.000 1.105 2273 L HN 0.597 nan 8.230 nan 0.000 0.477 2274 F N 2.799 122.919 119.950 0.284 0.000 2.506 2274 F HA 0.277 4.804 4.527 0.001 0.000 0.371 2274 F C -0.301 175.620 175.800 0.202 0.000 1.078 2274 F CA -0.034 58.156 58.000 0.317 0.000 1.195 2274 F CB 0.141 39.361 39.000 0.366 0.000 1.099 2274 F HN 0.059 nan 8.300 nan 0.000 0.548 2275 F N 3.984 123.663 119.950 -0.450 0.000 2.483 2275 F HA 0.477 5.004 4.527 0.001 0.000 0.329 2275 F C -0.223 175.296 175.800 -0.468 0.000 1.064 2275 F CA -0.652 57.155 58.000 -0.321 0.000 0.986 2275 F CB 1.712 40.587 39.000 -0.209 0.000 1.218 2275 F HN 0.393 nan 8.300 nan 0.000 0.484 2276 Q N 2.154 121.914 119.800 -0.067 0.000 2.275 2276 Q HA 0.296 4.636 4.340 0.001 0.000 0.258 2276 Q C -0.917 175.075 176.000 -0.012 0.000 0.960 2276 Q CA -0.533 55.231 55.803 -0.064 0.000 0.801 2276 Q CB 0.847 29.559 28.738 -0.044 0.000 1.302 2276 Q HN 0.732 nan 8.270 nan 0.000 0.433 2277 N N 2.985 121.684 118.700 -0.002 0.000 2.754 2277 N HA -0.232 4.508 4.740 0.001 0.000 0.248 2277 N C 0.481 176.010 175.510 0.032 0.000 1.093 2277 N CA 1.647 54.701 53.050 0.007 0.000 0.699 2277 N CB -1.306 37.179 38.487 -0.004 0.000 1.016 2277 N HN 1.169 nan 8.380 nan 0.000 0.552 2278 G N -0.975 107.870 108.800 0.075 0.000 2.195 2278 G HA2 -0.347 3.613 3.960 0.001 0.000 0.246 2278 G HA3 -0.347 3.613 3.960 0.001 0.000 0.246 2278 G C -0.045 175.018 174.900 0.273 0.000 0.984 2278 G CA 1.016 46.189 45.100 0.121 0.000 0.633 2278 G HN 0.847 nan 8.290 nan 0.000 0.525 2279 K N -0.344 120.185 120.400 0.214 0.000 2.443 2279 K HA 0.795 5.115 4.320 0.001 0.000 0.251 2279 K C -0.149 176.250 176.600 -0.335 0.000 0.972 2279 K CA -1.076 55.244 56.287 0.054 0.000 0.833 2279 K CB 2.565 35.046 32.500 -0.032 0.000 1.317 2279 K HN 0.160 nan 8.250 nan 0.000 0.441 2280 V N 1.938 121.390 119.914 -0.769 0.000 2.599 2280 V HA -0.017 4.104 4.120 0.001 0.000 0.300 2280 V C 0.385 176.241 176.094 -0.397 0.000 1.034 2280 V CA -0.034 61.734 62.300 -0.887 0.000 1.115 2280 V CB 0.369 31.796 31.823 -0.659 0.000 0.934 2280 V HN 0.738 nan 8.190 nan 0.000 0.485 2281 K N 4.313 124.542 120.400 -0.284 0.000 2.297 2281 K HA 0.383 4.703 4.320 0.001 0.000 0.286 2281 K C -0.901 175.477 176.600 -0.371 0.000 1.053 2281 K CA -0.478 55.615 56.287 -0.323 0.000 0.940 2281 K CB 1.034 33.306 32.500 -0.380 0.000 1.019 2281 K HN 0.507 nan 8.250 nan 0.000 0.475 2282 V N 6.618 126.320 119.914 -0.353 0.000 2.334 2282 V HA 0.241 4.361 4.120 0.001 0.000 0.267 2282 V C -0.448 175.418 176.094 -0.380 0.000 1.040 2282 V CA -0.605 61.544 62.300 -0.252 0.000 0.866 2282 V CB -0.162 31.570 31.823 -0.150 0.000 1.019 2282 V HN 0.590 nan 8.190 nan 0.000 0.468 2283 F N 2.809 122.500 119.950 -0.432 0.000 2.399 2283 F HA 0.393 4.920 4.527 0.000 0.000 0.342 2283 F C 0.908 176.410 175.800 -0.498 0.000 1.106 2283 F CA -0.392 57.252 58.000 -0.593 0.000 1.196 2283 F CB 0.737 39.014 39.000 -1.205 0.000 1.163 2283 F HN 0.345 nan 8.300 nan 0.000 0.547 2284 Q N 2.410 122.167 119.800 -0.072 0.000 2.314 2284 Q HA 0.294 4.634 4.340 0.001 0.000 0.257 2284 Q C 0.545 176.612 176.000 0.111 0.000 0.975 2284 Q CA -0.123 55.683 55.803 0.005 0.000 0.933 2284 Q CB 1.325 30.070 28.738 0.011 0.000 1.195 2284 Q HN 0.930 nan 8.270 nan 0.000 0.426 2285 G N 3.098 112.020 108.800 0.203 0.000 3.372 2285 G HA2 0.125 4.086 3.960 0.001 0.000 0.178 2285 G HA3 0.125 4.086 3.960 0.001 0.000 0.178 2285 G C 0.241 175.233 174.900 0.153 0.000 1.817 2285 G CA -0.241 45.062 45.100 0.338 0.000 0.996 2285 G HN 0.490 nan 8.290 nan 0.000 0.559 2286 N N 0.246 119.015 118.700 0.114 0.000 2.482 2286 N HA 0.278 5.018 4.740 0.001 0.000 0.279 2286 N C 0.151 175.492 175.510 -0.282 0.000 1.182 2286 N CA -0.151 52.840 53.050 -0.097 0.000 0.969 2286 N CB 1.690 40.098 38.487 -0.132 0.000 1.201 2286 N HN 0.646 nan 8.380 nan 0.000 0.523 2287 Q N -1.065 118.405 119.800 -0.550 0.000 2.103 2287 Q HA 0.196 4.536 4.340 0.001 0.000 0.219 2287 Q C -1.061 174.366 176.000 -0.955 0.000 0.784 2287 Q CA -0.352 55.077 55.803 -0.624 0.000 1.014 2287 Q CB 0.408 29.003 28.738 -0.238 0.000 1.183 2287 Q HN 0.599 nan 8.270 nan 0.000 0.469 2288 D N -0.358 119.337 120.400 -1.175 0.000 2.768 2288 D HA 0.077 4.717 4.640 0.001 0.000 0.327 2288 D C 0.108 176.151 176.300 -0.428 0.000 1.302 2288 D CA -0.081 53.509 54.000 -0.684 0.000 0.897 2288 D CB 0.324 40.872 40.800 -0.421 0.000 1.420 2288 D HN -0.063 nan 8.370 nan 0.000 0.494 2289 S N -1.447 114.269 115.700 0.026 0.000 2.556 2289 S HA 0.197 4.667 4.470 0.001 0.000 0.216 2289 S C 0.824 175.559 174.600 0.225 0.000 0.970 2289 S CA 0.068 58.392 58.200 0.207 0.000 0.912 2289 S CB -0.810 62.585 63.200 0.325 0.000 0.790 2289 S HN 0.553 nan 8.310 nan 0.000 0.504 2290 F N -0.497 119.475 119.950 0.036 0.000 2.876 2290 F HA 0.493 5.020 4.527 0.001 0.000 0.344 2290 F C 0.017 175.847 175.800 0.050 0.000 1.029 2290 F CA -0.588 57.447 58.000 0.058 0.000 1.154 2290 F CB -0.277 38.766 39.000 0.072 0.000 1.040 2290 F HN -0.143 nan 8.300 nan 0.000 0.576 2291 T N 5.970 120.117 114.554 -0.678 0.000 2.779 2291 T HA 0.265 4.616 4.350 0.001 0.000 0.296 2291 T C -2.529 172.061 174.700 -0.182 0.000 0.938 2291 T CA -1.002 60.849 62.100 -0.414 0.000 1.119 2291 T CB 0.840 69.381 68.868 -0.546 0.000 0.891 2291 T HN 0.021 nan 8.240 nan 0.000 0.526 2292 P HA 0.301 nan 4.420 nan 0.000 0.281 2292 P C -0.974 176.300 177.300 -0.043 0.000 1.252 2292 P CA -0.404 62.660 63.100 -0.061 0.000 0.778 2292 P CB 0.878 32.558 31.700 -0.033 0.000 0.895 2293 V N 4.835 124.729 119.914 -0.034 0.000 2.357 2293 V HA 0.175 4.295 4.120 0.001 0.000 0.284 2293 V C 0.460 176.572 176.094 0.030 0.000 1.018 2293 V CA -0.776 61.525 62.300 0.002 0.000 0.841 2293 V CB 1.939 33.774 31.823 0.020 0.000 0.991 2293 V HN 0.286 nan 8.190 nan 0.000 0.437 2294 V N 5.140 125.075 119.914 0.034 0.000 2.465 2294 V HA 0.403 4.524 4.120 0.001 0.000 0.279 2294 V C 0.154 176.291 176.094 0.072 0.000 1.045 2294 V CA -0.473 61.851 62.300 0.039 0.000 0.938 2294 V CB 1.374 33.215 31.823 0.030 0.000 0.986 2294 V HN 0.836 nan 8.190 nan 0.000 0.467 2295 N N 2.730 121.478 118.700 0.080 0.000 2.491 2295 N HA 0.359 5.099 4.740 0.001 0.000 0.274 2295 N C -0.771 174.783 175.510 0.074 0.000 1.023 2295 N CA -0.315 52.811 53.050 0.126 0.000 0.902 2295 N CB 1.743 40.347 38.487 0.195 0.000 1.267 2295 N HN 0.621 nan 8.380 nan 0.000 0.503 2296 C N 2.173 121.530 119.300 0.096 0.000 2.604 2296 C HA 0.456 4.916 4.460 0.001 0.000 0.396 2296 C C 0.738 175.785 174.990 0.094 0.000 1.282 2296 C CA -0.620 58.440 59.018 0.070 0.000 2.292 2296 C CB -0.123 27.661 27.740 0.072 0.000 2.633 2296 C HN 0.476 nan 8.230 nan 0.000 0.620 2297 L N 2.697 123.943 121.223 0.039 0.000 2.298 2297 L HA 0.408 4.748 4.340 0.001 0.000 0.284 2297 L C -0.510 176.476 176.870 0.193 0.000 1.013 2297 L CA 0.163 55.007 54.840 0.007 0.000 0.824 2297 L CB 0.855 42.794 42.059 -0.200 0.000 1.221 2297 L HN 0.638 nan 8.230 nan 0.000 0.418 2298 D N 5.681 126.295 120.400 0.356 0.000 2.505 2298 D HA 0.407 5.048 4.640 0.001 0.000 0.250 2298 D C -2.373 174.159 176.300 0.386 0.000 1.164 2298 D CA -1.474 52.709 54.000 0.304 0.000 0.870 2298 D CB 2.057 42.971 40.800 0.191 0.000 1.160 2298 D HN 0.175 nan 8.370 nan 0.000 0.549 2299 P HA 0.436 nan 4.420 nan 0.000 0.276 2299 P C -2.735 174.750 177.300 0.308 0.000 1.261 2299 P CA -1.361 61.878 63.100 0.232 0.000 0.800 2299 P CB 0.290 32.077 31.700 0.144 0.000 1.066 2300 P HA 0.243 nan 4.420 nan 0.000 0.274 2300 P C -0.787 176.635 177.300 0.203 0.000 1.256 2300 P CA -0.063 63.139 63.100 0.169 0.000 0.795 2300 P CB 0.280 32.037 31.700 0.094 0.000 1.038 2301 L N -1.232 120.100 121.223 0.180 0.000 2.354 2301 L HA 0.633 4.974 4.340 0.001 0.000 0.269 2301 L C -0.809 176.137 176.870 0.127 0.000 1.005 2301 L CA -0.987 53.968 54.840 0.192 0.000 0.819 2301 L CB 1.382 43.605 42.059 0.274 0.000 1.311 2301 L HN 0.103 nan 8.230 nan 0.000 0.423 2302 L N 2.373 123.663 121.223 0.113 0.000 2.276 2302 L HA 0.676 5.016 4.340 0.001 0.000 0.286 2302 L C -0.052 176.882 176.870 0.107 0.000 1.024 2302 L CA 0.081 54.970 54.840 0.082 0.000 0.826 2302 L CB 1.599 43.693 42.059 0.058 0.000 1.211 2302 L HN 0.846 nan 8.230 nan 0.000 0.422 2303 T N 1.637 116.272 114.554 0.135 0.000 2.802 2303 T HA 0.281 4.631 4.350 0.001 0.000 0.311 2303 T C 0.294 175.130 174.700 0.227 0.000 1.405 2303 T CA -0.522 61.680 62.100 0.171 0.000 1.016 2303 T CB 2.045 71.042 68.868 0.215 0.000 1.352 2303 T HN 0.691 nan 8.240 nan 0.000 0.498 2304 R N 0.640 121.243 120.500 0.173 0.000 2.175 2304 R HA 0.253 4.594 4.340 0.001 0.000 0.202 2304 R C -0.581 175.621 176.300 -0.164 0.000 1.018 2304 R CA 0.334 56.475 56.100 0.070 0.000 1.029 2304 R CB 0.275 30.522 30.300 -0.088 0.000 0.959 2304 R HN 0.601 nan 8.270 nan 0.000 0.480 2305 Y N 0.101 120.378 120.300 -0.037 0.000 2.468 2305 Y HA 0.513 5.064 4.550 0.001 0.000 0.342 2305 Y C -0.723 175.199 175.900 0.037 0.000 1.021 2305 Y CA -1.106 56.926 58.100 -0.113 0.000 1.079 2305 Y CB 2.024 40.405 38.460 -0.131 0.000 1.226 2305 Y HN -0.073 nan 8.280 nan 0.000 0.460 2306 L N 3.076 124.379 121.223 0.134 0.000 2.455 2306 L HA 0.658 4.998 4.340 0.001 0.000 0.264 2306 L C -1.326 175.568 176.870 0.040 0.000 0.968 2306 L CA -0.656 54.274 54.840 0.151 0.000 0.827 2306 L CB 1.858 43.951 42.059 0.057 0.000 1.317 2306 L HN 0.664 nan 8.230 nan 0.000 0.407 2307 R N 4.900 125.391 120.500 -0.014 0.000 2.686 2307 R HA 0.712 5.052 4.340 0.001 0.000 0.286 2307 R C -1.379 174.762 176.300 -0.264 0.000 0.969 2307 R CA -0.961 54.959 56.100 -0.301 0.000 0.898 2307 R CB 2.137 31.996 30.300 -0.735 0.000 1.183 2307 R HN 0.424 nan 8.270 nan 0.000 0.456 2308 I N 3.182 123.552 120.570 -0.334 0.000 2.378 2308 I HA 0.273 4.443 4.170 0.001 0.000 0.291 2308 I C -0.183 175.795 176.117 -0.232 0.000 0.992 2308 I CA -0.570 60.609 61.300 -0.202 0.000 1.154 2308 I CB 1.474 39.320 38.000 -0.257 0.000 1.315 2308 I HN 0.509 nan 8.210 nan 0.000 0.448 2309 H N 6.140 125.331 119.070 0.202 0.000 2.691 2309 H HA 0.310 4.866 4.556 0.001 0.000 0.281 2309 H C -2.381 173.135 175.328 0.313 0.000 1.121 2309 H CA -1.796 54.396 56.048 0.240 0.000 1.254 2309 H CB 1.217 31.098 29.762 0.198 0.000 1.390 2309 H HN 0.168 nan 8.280 nan 0.000 0.491 2310 P HA -0.012 nan 4.420 nan 0.000 0.267 2310 P C 0.738 178.315 177.300 0.462 0.000 1.209 2310 P CA 0.130 63.464 63.100 0.390 0.000 0.763 2310 P CB 1.132 32.959 31.700 0.212 0.000 0.816 2311 Q N 0.687 120.774 119.800 0.477 0.000 2.471 2311 Q HA 0.165 4.505 4.340 0.001 0.000 0.241 2311 Q C 0.540 176.724 176.000 0.308 0.000 0.886 2311 Q CA 0.854 56.886 55.803 0.381 0.000 0.953 2311 Q CB 0.426 29.297 28.738 0.220 0.000 1.108 2311 Q HN 0.398 nan 8.270 nan 0.000 0.575 2312 S N -0.386 115.492 115.700 0.295 0.000 2.569 2312 S HA 0.692 5.162 4.470 0.001 0.000 0.280 2312 S C -1.994 172.737 174.600 0.218 0.000 1.111 2312 S CA -0.728 57.439 58.200 -0.055 0.000 0.887 2312 S CB 0.952 64.107 63.200 -0.076 0.000 1.095 2312 S HN 0.266 nan 8.310 nan 0.000 0.476 2313 W N 1.067 122.354 121.300 -0.022 0.000 3.059 2313 W HA 0.701 5.361 4.660 0.001 0.000 0.329 2313 W C -2.410 173.979 176.519 -0.216 0.000 1.246 2313 W CA -0.994 56.297 57.345 -0.090 0.000 1.190 2313 W CB 0.386 29.785 29.460 -0.102 0.000 1.423 2313 W HN 0.391 nan 8.180 nan 0.000 0.571 2314 V N 2.973 122.747 119.914 -0.234 0.000 2.357 2314 V HA 0.347 4.468 4.120 0.001 0.000 0.284 2314 V C 0.609 176.489 176.094 -0.356 0.000 1.018 2314 V CA 0.326 62.316 62.300 -0.516 0.000 0.841 2314 V CB 0.094 31.289 31.823 -1.047 0.000 0.991 2314 V HN 1.005 nan 8.190 nan 0.000 0.437 2315 H N 2.016 121.031 119.070 -0.093 0.000 4.884 2315 H HA -0.205 4.351 4.556 0.001 0.000 0.061 2315 H C 0.441 175.744 175.328 -0.042 0.000 0.590 2315 H CA 1.662 57.664 56.048 -0.077 0.000 0.961 2315 H CB -0.478 29.200 29.762 -0.139 0.000 0.443 2315 H HN 0.591 nan 8.280 nan 0.000 0.794 2316 Q N 0.349 120.164 119.800 0.025 0.000 2.418 2316 Q HA 0.472 4.813 4.340 0.001 0.000 0.282 2316 Q C -0.810 174.974 176.000 -0.360 0.000 1.044 2316 Q CA -0.594 55.065 55.803 -0.240 0.000 0.813 2316 Q CB 2.705 31.210 28.738 -0.388 0.000 1.428 2316 Q HN 0.294 nan 8.270 nan 0.000 0.402 2317 I N 1.677 121.820 120.570 -0.712 0.000 2.421 2317 I HA 0.336 4.506 4.170 0.001 0.000 0.291 2317 I C -0.102 175.698 176.117 -0.528 0.000 1.089 2317 I CA 0.050 60.958 61.300 -0.653 0.000 1.354 2317 I CB 0.488 37.930 38.000 -0.931 0.000 1.413 2317 I HN 0.471 nan 8.210 nan 0.000 0.513 2318 A N 7.587 130.244 122.820 -0.271 0.000 2.381 2318 A HA 0.819 5.139 4.320 0.001 0.000 0.299 2318 A C -1.380 176.209 177.584 0.008 0.000 1.049 2318 A CA -0.428 51.501 52.037 -0.179 0.000 0.715 2318 A CB 1.501 20.426 19.000 -0.125 0.000 1.222 2318 A HN 0.550 nan 8.150 nan 0.000 0.428 2319 L N 1.740 123.024 121.223 0.102 0.000 2.431 2319 L HA 0.738 5.078 4.340 0.001 0.000 0.266 2319 L C -0.505 176.460 176.870 0.158 0.000 0.978 2319 L CA -0.099 54.834 54.840 0.156 0.000 0.822 2319 L CB 2.012 44.213 42.059 0.237 0.000 1.310 2319 L HN 0.805 nan 8.230 nan 0.000 0.409 2320 R N 5.505 126.051 120.500 0.077 0.000 2.575 2320 R HA 0.836 5.177 4.340 0.001 0.000 0.293 2320 R C -0.964 175.318 176.300 -0.030 0.000 0.983 2320 R CA -0.616 55.507 56.100 0.040 0.000 0.887 2320 R CB 2.155 32.474 30.300 0.030 0.000 1.184 2320 R HN 0.822 nan 8.270 nan 0.000 0.445 2321 M N -0.335 119.238 119.600 -0.045 0.000 2.843 2321 M HA 0.690 5.170 4.480 0.001 0.000 0.273 2321 M C -1.488 174.774 176.300 -0.063 0.000 1.286 2321 M CA -0.919 54.332 55.300 -0.081 0.000 0.807 2321 M CB 2.591 35.124 32.600 -0.112 0.000 1.684 2321 M HN 0.343 nan 8.290 nan 0.000 0.458 2322 E N 0.089 120.251 120.200 -0.062 0.000 2.392 2322 E HA 0.711 5.061 4.350 0.001 0.000 0.279 2322 E C -2.285 174.303 176.600 -0.019 0.000 0.964 2322 E CA -0.674 55.710 56.400 -0.027 0.000 0.777 2322 E CB 2.801 32.486 29.700 -0.024 0.000 1.249 2322 E HN 0.655 nan 8.360 nan 0.000 0.449 2323 V N 3.549 123.472 119.914 0.015 0.000 2.555 2323 V HA 0.525 4.645 4.120 0.001 0.000 0.302 2323 V C -0.350 175.729 176.094 -0.024 0.000 1.038 2323 V CA -0.758 61.555 62.300 0.022 0.000 0.887 2323 V CB 1.336 33.244 31.823 0.141 0.000 0.991 2323 V HN 0.607 nan 8.190 nan 0.000 0.434 2324 L N 4.021 125.221 121.223 -0.039 0.000 2.325 2324 L HA 0.991 5.332 4.340 0.001 0.000 0.278 2324 L C 0.726 177.551 176.870 -0.074 0.000 1.023 2324 L CA 0.061 54.872 54.840 -0.049 0.000 0.811 2324 L CB 1.664 43.707 42.059 -0.027 0.000 1.249 2324 L HN 0.920 nan 8.230 nan 0.000 0.431 2325 G N 0.867 109.616 108.800 -0.086 0.000 2.452 2325 G HA2 0.418 4.379 3.960 0.001 0.000 0.224 2325 G HA3 0.418 4.379 3.960 0.001 0.000 0.224 2325 G C -1.467 173.375 174.900 -0.097 0.000 1.208 2325 G CA 0.107 45.149 45.100 -0.097 0.000 0.946 2325 G HN 0.956 nan 8.290 nan 0.000 0.481 2326 c N -2.023 116.510 118.600 -0.113 0.000 3.295 2326 c HA 0.812 5.382 4.570 0.001 0.000 0.341 2326 c C -0.678 173.349 174.090 -0.104 0.000 1.418 2326 c CA -1.036 55.237 56.329 -0.093 0.000 1.240 2326 c CB 1.185 43.661 42.510 -0.056 0.000 1.562 2326 c HN 0.890 nan 8.230 nan 0.000 0.457 2327 E N 0.244 120.396 120.200 -0.080 0.000 2.398 2327 E HA 0.346 4.696 4.350 0.001 0.000 0.263 2327 E C 1.020 177.589 176.600 -0.052 0.000 1.046 2327 E CA 0.647 57.005 56.400 -0.070 0.000 0.908 2327 E CB 1.177 30.847 29.700 -0.049 0.000 0.963 2327 E HN 0.923 nan 8.360 nan 0.000 0.431 2328 A N 3.233 126.026 122.820 -0.045 0.000 2.123 2328 A HA -0.062 4.258 4.320 0.001 0.000 0.214 2328 A C 0.759 178.333 177.584 -0.017 0.000 1.152 2328 A CA 0.964 52.986 52.037 -0.026 0.000 0.728 2328 A CB 0.271 19.260 19.000 -0.018 0.000 0.814 2328 A HN 0.556 nan 8.150 nan 0.000 0.464 2329 Q N 0.000 119.789 119.800 -0.019 0.000 2.315 2329 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 2329 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 2329 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 2329 Q HN 0.000 nan 8.270 nan 0.000 0.481