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 1nlx_1_J DATA FIRST_RESID 2204 DATA SEQUENCE ATTEEQKLIE DVNASFRAAM ATTANVPPAD KYKTFEAAFT VSSKRNLADA DATA SEQUENCE VSKAPQLVPK LDEVYNAAYN AADHAAPEDK YEAFVLHFSE ALRIIAGTPE DATA SEQUENCE VHAV 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 2204 A HA 0.000 nan 4.320 nan 0.000 0.244 2204 A C 0.000 177.587 177.584 0.004 0.000 1.274 2204 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2204 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2205 T N 1.332 115.888 114.554 0.003 0.000 3.055 2205 T HA 0.073 4.423 4.350 -0.001 0.000 0.265 2205 T C 1.591 176.293 174.700 0.003 0.000 1.111 2205 T CA 1.928 64.029 62.100 0.001 0.000 1.118 2205 T CB -0.361 68.507 68.868 -0.000 0.000 0.909 2205 T HN 0.625 nan 8.240 nan 0.000 0.501 2206 T N 1.654 116.212 114.554 0.006 0.000 2.812 2206 T HA -0.062 4.288 4.350 -0.001 0.000 0.264 2206 T C 1.923 176.629 174.700 0.011 0.000 1.042 2206 T CA 0.921 63.026 62.100 0.008 0.000 1.140 2206 T CB -0.178 68.695 68.868 0.009 0.000 0.870 2206 T HN 0.224 nan 8.240 nan 0.000 0.445 2207 E N 1.450 121.656 120.200 0.011 0.000 2.085 2207 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 2207 E C 2.124 178.733 176.600 0.015 0.000 0.994 2207 E CA 1.347 57.755 56.400 0.014 0.000 0.801 2207 E CB -0.235 29.473 29.700 0.013 0.000 0.743 2207 E HN 0.617 nan 8.360 nan 0.000 0.453 2208 E N -0.303 119.902 120.200 0.009 0.000 2.051 2208 E HA -0.237 4.113 4.350 -0.001 0.000 0.192 2208 E C 2.122 178.726 176.600 0.007 0.000 0.991 2208 E CA 1.258 57.661 56.400 0.006 0.000 0.799 2208 E CB -0.008 29.691 29.700 -0.002 0.000 0.748 2208 E HN 0.343 nan 8.360 nan 0.000 0.449 2209 Q N 0.386 120.190 119.800 0.007 0.000 2.030 2209 Q HA -0.233 4.106 4.340 -0.001 0.000 0.204 2209 Q C 2.263 178.276 176.000 0.021 0.000 0.986 2209 Q CA 1.724 57.533 55.803 0.010 0.000 0.843 2209 Q CB -0.205 28.539 28.738 0.010 0.000 0.904 2209 Q HN 0.112 nan 8.270 nan 0.000 0.420 2210 K N 0.863 121.278 120.400 0.024 0.000 2.074 2210 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 2210 K C 2.034 178.660 176.600 0.043 0.000 1.048 2210 K CA 1.146 57.453 56.287 0.033 0.000 0.926 2210 K CB -0.134 32.384 32.500 0.029 0.000 0.713 2210 K HN 0.154 nan 8.250 nan 0.000 0.444 2211 L N 0.937 122.183 121.223 0.039 0.000 2.083 2211 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 2211 L C 2.345 179.252 176.870 0.061 0.000 1.083 2211 L CA 0.621 55.492 54.840 0.051 0.000 0.752 2211 L CB -0.367 41.716 42.059 0.040 0.000 0.899 2211 L HN 0.265 nan 8.230 nan 0.000 0.433 2212 I N -0.335 120.260 120.570 0.040 0.000 2.286 2212 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 2212 I C 2.556 178.720 176.117 0.078 0.000 1.115 2212 I CA 1.243 62.566 61.300 0.038 0.000 1.392 2212 I CB -1.084 36.919 38.000 0.005 0.000 1.065 2212 I HN 0.316 nan 8.210 nan 0.000 0.418 2213 E N 1.161 121.405 120.200 0.073 0.000 2.051 2213 E HA -0.205 4.144 4.350 -0.001 0.000 0.192 2213 E C 1.793 178.466 176.600 0.122 0.000 0.991 2213 E CA 1.250 57.703 56.400 0.089 0.000 0.799 2213 E CB -0.441 29.299 29.700 0.067 0.000 0.748 2213 E HN 0.485 nan 8.360 nan 0.000 0.449 2214 D N 0.604 121.073 120.400 0.115 0.000 2.104 2214 D HA -0.117 4.522 4.640 -0.001 0.000 0.194 2214 D C 2.213 178.634 176.300 0.202 0.000 0.994 2214 D CA 0.848 54.929 54.000 0.135 0.000 0.830 2214 D CB -0.399 40.466 40.800 0.109 0.000 0.959 2214 D HN 0.000 nan 8.370 nan 0.000 0.452 2215 V N 1.353 121.401 119.914 0.224 0.000 2.255 2215 V HA -0.301 3.819 4.120 -0.001 0.000 0.247 2215 V C 2.259 178.634 176.094 0.468 0.000 1.051 2215 V CA 2.023 64.534 62.300 0.352 0.000 1.018 2215 V CB -0.678 31.324 31.823 0.298 0.000 0.641 2215 V HN 0.161 nan 8.190 nan 0.000 0.445 2216 N N 0.198 119.120 118.700 0.371 0.000 2.104 2216 N HA -0.166 4.573 4.740 -0.001 0.000 0.190 2216 N C 1.724 177.477 175.510 0.405 0.000 1.024 2216 N CA 1.691 55.006 53.050 0.442 0.000 0.853 2216 N CB -0.352 38.309 38.487 0.290 0.000 1.008 2216 N HN 0.443 nan 8.380 nan 0.000 0.424 2217 A N -0.346 122.641 122.820 0.278 0.000 1.883 2217 A HA -0.138 4.182 4.320 -0.001 0.000 0.217 2217 A C 2.364 180.091 177.584 0.238 0.000 1.186 2217 A CA 2.109 54.271 52.037 0.207 0.000 0.624 2217 A CB -1.064 18.027 19.000 0.153 0.000 0.822 2217 A HN 0.382 nan 8.150 nan 0.000 0.444 2218 S N -0.942 114.943 115.700 0.308 0.000 2.370 2218 S HA -0.152 4.317 4.470 -0.001 0.000 0.226 2218 S C 1.674 176.557 174.600 0.471 0.000 1.033 2218 S CA 1.521 59.930 58.200 0.348 0.000 1.011 2218 S CB -0.552 62.869 63.200 0.368 0.000 0.852 2218 S HN 0.635 nan 8.310 nan 0.000 0.457 2219 F N 2.877 123.044 119.950 0.362 0.000 2.046 2219 F HA -0.091 4.436 4.527 -0.001 0.000 0.297 2219 F C 2.358 178.214 175.800 0.093 0.000 1.123 2219 F CA 1.510 59.540 58.000 0.050 0.000 1.199 2219 F CB -0.603 38.407 39.000 0.016 0.000 0.972 2219 F HN -0.043 nan 8.300 nan 0.000 0.474 2220 R N 0.723 121.184 120.500 -0.065 0.000 2.096 2220 R HA -0.061 4.279 4.340 -0.001 0.000 0.235 2220 R C 2.347 178.598 176.300 -0.083 0.000 1.127 2220 R CA 1.513 57.487 56.100 -0.209 0.000 0.968 2220 R CB -1.204 29.078 30.300 -0.030 0.000 0.861 2220 R HN 0.430 nan 8.270 nan 0.000 0.440 2221 A N -0.150 122.689 122.820 0.032 0.000 1.873 2221 A HA -0.034 4.285 4.320 -0.001 0.000 0.215 2221 A C 2.315 179.928 177.584 0.047 0.000 1.186 2221 A CA 1.689 53.752 52.037 0.044 0.000 0.616 2221 A CB -1.004 18.040 19.000 0.073 0.000 0.823 2221 A HN 0.403 nan 8.150 nan 0.000 0.442 2222 A N -0.559 122.314 122.820 0.088 0.000 1.908 2222 A HA -0.164 4.156 4.320 -0.001 0.000 0.218 2222 A C 2.266 179.990 177.584 0.233 0.000 1.181 2222 A CA 1.871 53.961 52.037 0.088 0.000 0.627 2222 A CB -0.583 18.384 19.000 -0.056 0.000 0.818 2222 A HN 0.531 nan 8.150 nan 0.000 0.445 2223 M N -0.635 119.081 119.600 0.193 0.000 2.108 2223 M HA -0.227 4.253 4.480 -0.001 0.000 0.261 2223 M C 2.527 178.861 176.300 0.057 0.000 1.066 2223 M CA 1.544 56.906 55.300 0.103 0.000 1.107 2223 M CB -0.472 31.982 32.600 -0.245 0.000 1.356 2223 M HN 0.519 nan 8.290 nan 0.000 0.406 2224 A N -0.341 122.484 122.820 0.009 0.000 1.940 2224 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 2224 A C 2.075 179.658 177.584 -0.001 0.000 1.176 2224 A CA 2.205 54.241 52.037 -0.002 0.000 0.631 2224 A CB -1.172 17.824 19.000 -0.005 0.000 0.814 2224 A HN 0.479 nan 8.150 nan 0.000 0.446 2225 T N -0.876 113.684 114.554 0.010 0.000 2.897 2225 T HA -0.105 4.244 4.350 -0.001 0.000 0.271 2225 T C 1.778 176.457 174.700 -0.035 0.000 1.084 2225 T CA 1.822 63.915 62.100 -0.011 0.000 1.123 2225 T CB -0.340 68.521 68.868 -0.013 0.000 0.865 2225 T HN 0.511 nan 8.240 nan 0.000 0.496 2226 T N 0.844 115.371 114.554 -0.044 0.000 3.113 2226 T HA 0.305 4.654 4.350 -0.001 0.000 0.256 2226 T C 2.089 176.728 174.700 -0.101 0.000 1.131 2226 T CA 0.599 62.621 62.100 -0.129 0.000 1.074 2226 T CB -0.353 68.344 68.868 -0.285 0.000 0.944 2226 T HN 0.394 nan 8.240 nan 0.000 0.516 2227 A N 2.407 125.195 122.820 -0.053 0.000 1.870 2227 A HA -0.237 4.082 4.320 -0.001 0.000 0.219 2227 A C 1.943 179.503 177.584 -0.040 0.000 1.224 2227 A CA 2.545 54.560 52.037 -0.037 0.000 0.650 2227 A CB -0.795 18.191 19.000 -0.024 0.000 0.836 2227 A HN 0.652 nan 8.150 nan 0.000 0.454 2228 N N -1.178 117.498 118.700 -0.040 0.000 2.353 2228 N HA 0.215 4.955 4.740 -0.001 0.000 0.185 2228 N C 0.346 175.831 175.510 -0.041 0.000 1.098 2228 N CA 0.465 53.494 53.050 -0.035 0.000 0.872 2228 N CB 0.397 38.868 38.487 -0.027 0.000 0.970 2228 N HN 0.517 nan 8.380 nan 0.000 0.467 2229 V N -0.448 119.432 119.914 -0.057 0.000 2.881 2229 V HA 0.420 4.539 4.120 -0.001 0.000 0.303 2229 V C -2.247 173.813 176.094 -0.056 0.000 1.070 2229 V CA -1.907 60.358 62.300 -0.058 0.000 1.074 2229 V CB 0.832 32.610 31.823 -0.074 0.000 1.012 2229 V HN -0.036 nan 8.190 nan 0.000 0.482 2230 P HA 0.342 nan 4.420 nan 0.000 0.278 2230 P C -2.397 174.883 177.300 -0.032 0.000 1.238 2230 P CA -1.714 61.368 63.100 -0.029 0.000 0.794 2230 P CB 0.775 32.464 31.700 -0.017 0.000 0.955 2231 P HA -0.298 nan 4.420 nan 0.000 0.222 2231 P C 1.513 178.817 177.300 0.006 0.000 1.155 2231 P CA 2.767 65.863 63.100 -0.007 0.000 0.890 2231 P CB -0.519 31.190 31.700 0.014 0.000 0.790 2232 A N -1.084 121.742 122.820 0.009 0.000 2.024 2232 A HA -0.215 4.104 4.320 -0.001 0.000 0.220 2232 A C 1.797 179.394 177.584 0.022 0.000 1.164 2232 A CA 2.182 54.232 52.037 0.022 0.000 0.643 2232 A CB -0.945 18.064 19.000 0.015 0.000 0.806 2232 A HN 0.142 nan 8.150 nan 0.000 0.451 2233 D N -1.749 118.648 120.400 -0.006 0.000 2.441 2233 D HA 0.103 4.742 4.640 -0.001 0.000 0.210 2233 D C 1.595 177.863 176.300 -0.054 0.000 1.102 2233 D CA 0.142 54.131 54.000 -0.019 0.000 0.840 2233 D CB 0.059 40.839 40.800 -0.033 0.000 0.990 2233 D HN 0.385 nan 8.370 nan 0.000 0.505 2234 K N 0.259 120.603 120.400 -0.092 0.000 2.015 2234 K HA -0.233 4.086 4.320 -0.001 0.000 0.216 2234 K C 1.976 178.451 176.600 -0.208 0.000 1.052 2234 K CA 1.359 57.495 56.287 -0.251 0.000 0.937 2234 K CB -0.280 31.991 32.500 -0.382 0.000 0.719 2234 K HN 0.113 nan 8.250 nan 0.000 0.446 2235 Y N 1.745 121.976 120.300 -0.114 0.000 2.207 2235 Y HA -0.247 4.303 4.550 -0.001 0.000 0.287 2235 Y C 2.146 178.104 175.900 0.096 0.000 1.156 2235 Y CA 1.655 59.808 58.100 0.087 0.000 1.182 2235 Y CB -0.106 38.452 38.460 0.163 0.000 0.979 2235 Y HN -0.099 nan 8.280 nan 0.000 0.521 2236 K N -0.514 119.807 120.400 -0.132 0.000 2.148 2236 K HA -0.068 4.251 4.320 -0.001 0.000 0.204 2236 K C 1.983 178.477 176.600 -0.176 0.000 1.050 2236 K CA 1.815 57.989 56.287 -0.189 0.000 0.942 2236 K CB -0.494 31.964 32.500 -0.069 0.000 0.724 2236 K HN 0.340 nan 8.250 nan 0.000 0.446 2237 T N 0.218 114.694 114.554 -0.130 0.000 2.698 2237 T HA -0.086 4.264 4.350 -0.001 0.000 0.260 2237 T C 1.467 176.093 174.700 -0.125 0.000 1.044 2237 T CA 1.299 63.330 62.100 -0.115 0.000 1.149 2237 T CB -0.513 68.294 68.868 -0.101 0.000 0.864 2237 T HN 0.269 nan 8.240 nan 0.000 0.419 2238 F N 2.319 122.135 119.950 -0.224 0.000 2.069 2238 F HA -0.128 4.399 4.527 -0.001 0.000 0.298 2238 F C 2.471 178.169 175.800 -0.170 0.000 1.113 2238 F CA 1.603 59.504 58.000 -0.166 0.000 1.214 2238 F CB -0.363 38.599 39.000 -0.064 0.000 0.978 2238 F HN 0.073 nan 8.300 nan 0.000 0.474 2239 E N 0.552 120.456 120.200 -0.493 0.000 2.070 2239 E HA -0.276 4.073 4.350 -0.001 0.000 0.197 2239 E C 2.326 178.709 176.600 -0.362 0.000 1.004 2239 E CA 1.379 57.458 56.400 -0.534 0.000 0.805 2239 E CB -0.501 28.881 29.700 -0.530 0.000 0.744 2239 E HN 0.524 nan 8.360 nan 0.000 0.451 2240 A N 1.177 123.831 122.820 -0.277 0.000 1.877 2240 A HA -0.129 4.190 4.320 -0.001 0.000 0.216 2240 A C 2.410 179.880 177.584 -0.190 0.000 1.186 2240 A CA 2.243 54.166 52.037 -0.191 0.000 0.620 2240 A CB -0.735 18.178 19.000 -0.145 0.000 0.822 2240 A HN 0.359 nan 8.150 nan 0.000 0.443 2241 A N -1.519 121.173 122.820 -0.213 0.000 1.902 2241 A HA -0.039 4.280 4.320 -0.001 0.000 0.217 2241 A C 2.047 179.541 177.584 -0.151 0.000 1.181 2241 A CA 1.687 53.627 52.037 -0.161 0.000 0.623 2241 A CB -0.676 18.244 19.000 -0.132 0.000 0.818 2241 A HN 0.621 nan 8.150 nan 0.000 0.443 2242 F N 1.354 120.993 119.950 -0.519 0.000 2.186 2242 F HA -0.075 4.452 4.527 -0.001 0.000 0.299 2242 F C 2.440 178.082 175.800 -0.263 0.000 1.090 2242 F CA 1.927 59.646 58.000 -0.469 0.000 1.307 2242 F CB -0.791 37.657 39.000 -0.918 0.000 1.019 2242 F HN 0.199 nan 8.300 nan 0.000 0.489 2243 T N 0.124 114.506 114.554 -0.287 0.000 2.759 2243 T HA -0.161 4.189 4.350 -0.001 0.000 0.269 2243 T C 2.206 176.747 174.700 -0.266 0.000 1.042 2243 T CA 1.537 63.468 62.100 -0.281 0.000 1.140 2243 T CB -0.601 68.174 68.868 -0.155 0.000 0.864 2243 T HN 0.092 nan 8.240 nan 0.000 0.455 2244 V N 2.294 122.089 119.914 -0.199 0.000 2.216 2244 V HA -0.198 3.922 4.120 -0.001 0.000 0.243 2244 V C 2.777 178.781 176.094 -0.149 0.000 1.044 2244 V CA 2.179 64.392 62.300 -0.144 0.000 0.995 2244 V CB -1.190 30.573 31.823 -0.100 0.000 0.633 2244 V HN 0.632 nan 8.190 nan 0.000 0.446 2245 S N -0.108 115.510 115.700 -0.137 0.000 2.419 2245 S HA -0.227 4.242 4.470 -0.001 0.000 0.235 2245 S C 1.995 176.508 174.600 -0.145 0.000 1.019 2245 S CA 1.733 59.878 58.200 -0.091 0.000 0.982 2245 S CB -0.677 62.520 63.200 -0.005 0.000 0.789 2245 S HN 0.488 nan 8.310 nan 0.000 0.490 2246 S N 2.315 117.798 115.700 -0.361 0.000 2.356 2246 S HA -0.080 4.390 4.470 -0.001 0.000 0.223 2246 S C 1.914 176.416 174.600 -0.163 0.000 1.032 2246 S CA 1.375 59.345 58.200 -0.383 0.000 1.005 2246 S CB -0.316 62.374 63.200 -0.851 0.000 0.867 2246 S HN 0.614 nan 8.310 nan 0.000 0.449 2247 K N 0.873 121.169 120.400 -0.173 0.000 2.063 2247 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 2247 K C 2.419 179.000 176.600 -0.031 0.000 1.048 2247 K CA 1.178 57.411 56.287 -0.089 0.000 0.928 2247 K CB -0.201 32.244 32.500 -0.092 0.000 0.713 2247 K HN 0.216 nan 8.250 nan 0.000 0.442 2248 R N 1.458 121.940 120.500 -0.030 0.000 2.080 2248 R HA -0.157 4.183 4.340 -0.001 0.000 0.236 2248 R C 1.804 178.121 176.300 0.028 0.000 1.137 2248 R CA 2.071 58.170 56.100 -0.001 0.000 0.943 2248 R CB -0.274 30.027 30.300 0.001 0.000 0.846 2248 R HN 0.305 nan 8.270 nan 0.000 0.431 2249 N N 0.177 118.906 118.700 0.047 0.000 2.061 2249 N HA -0.221 4.519 4.740 -0.001 0.000 0.193 2249 N C 1.775 177.345 175.510 0.099 0.000 1.030 2249 N CA 1.217 54.321 53.050 0.090 0.000 0.856 2249 N CB -0.166 38.410 38.487 0.147 0.000 1.023 2249 N HN 0.094 nan 8.380 nan 0.000 0.424 2250 L N 1.215 122.507 121.223 0.115 0.000 2.083 2250 L HA -0.096 4.244 4.340 -0.001 0.000 0.209 2250 L C 2.209 179.121 176.870 0.071 0.000 1.083 2250 L CA 1.364 56.278 54.840 0.123 0.000 0.752 2250 L CB -0.725 41.418 42.059 0.139 0.000 0.899 2250 L HN 0.124 nan 8.230 nan 0.000 0.433 2251 A N -0.983 121.864 122.820 0.046 0.000 1.902 2251 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 2251 A C 1.976 179.580 177.584 0.032 0.000 1.181 2251 A CA 1.881 53.936 52.037 0.031 0.000 0.623 2251 A CB -0.855 18.156 19.000 0.018 0.000 0.818 2251 A HN 0.478 nan 8.150 nan 0.000 0.443 2252 D N 0.015 120.437 120.400 0.037 0.000 2.123 2252 D HA -0.047 4.593 4.640 -0.001 0.000 0.196 2252 D C 2.197 178.518 176.300 0.035 0.000 0.992 2252 D CA 1.576 55.597 54.000 0.035 0.000 0.833 2252 D CB -0.250 40.574 40.800 0.040 0.000 0.954 2252 D HN 0.438 nan 8.370 nan 0.000 0.455 2253 A N 0.195 123.042 122.820 0.044 0.000 1.877 2253 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 2253 A C 2.408 180.011 177.584 0.032 0.000 1.186 2253 A CA 1.188 53.248 52.037 0.039 0.000 0.620 2253 A CB -0.835 18.195 19.000 0.049 0.000 0.822 2253 A HN 0.145 nan 8.150 nan 0.000 0.443 2254 V N 0.984 120.918 119.914 0.034 0.000 2.453 2254 V HA -0.259 3.860 4.120 -0.001 0.000 0.252 2254 V C 2.786 178.893 176.094 0.021 0.000 1.068 2254 V CA 2.456 64.772 62.300 0.028 0.000 1.070 2254 V CB -0.764 31.076 31.823 0.027 0.000 0.664 2254 V HN 0.823 nan 8.190 nan 0.000 0.461 2255 S N -1.752 113.960 115.700 0.020 0.000 2.497 2255 S HA 0.096 4.566 4.470 -0.001 0.000 0.221 2255 S C 1.732 176.341 174.600 0.016 0.000 1.037 2255 S CA -0.221 57.989 58.200 0.016 0.000 0.920 2255 S CB 0.086 63.295 63.200 0.015 0.000 0.800 2255 S HN 0.461 nan 8.310 nan 0.000 0.505 2256 K N 1.678 122.088 120.400 0.018 0.000 2.276 2256 K HA 0.427 4.747 4.320 -0.001 0.000 0.198 2256 K C 0.439 177.048 176.600 0.015 0.000 1.052 2256 K CA 0.858 57.155 56.287 0.017 0.000 0.984 2256 K CB 0.402 32.913 32.500 0.019 0.000 0.836 2256 K HN 0.399 nan 8.250 nan 0.000 0.490 2257 A N 2.389 125.219 122.820 0.016 0.000 3.307 2257 A HA 0.265 4.585 4.320 -0.001 0.000 0.289 2257 A C -2.203 175.389 177.584 0.013 0.000 1.138 2257 A CA -0.862 51.182 52.037 0.013 0.000 0.860 2257 A CB 0.750 19.757 19.000 0.011 0.000 1.318 2257 A HN -0.151 nan 8.150 nan 0.000 0.551 2258 P HA -0.274 nan 4.420 nan 0.000 0.216 2258 P C 0.993 178.300 177.300 0.011 0.000 1.150 2258 P CA 1.745 64.854 63.100 0.014 0.000 0.843 2258 P CB 0.199 31.906 31.700 0.013 0.000 0.787 2259 Q N -0.151 119.653 119.800 0.006 0.000 2.234 2259 Q HA -0.115 4.224 4.340 -0.001 0.000 0.206 2259 Q C 2.111 178.110 176.000 -0.002 0.000 0.980 2259 Q CA 0.943 56.747 55.803 0.002 0.000 0.869 2259 Q CB -1.684 27.054 28.738 -0.001 0.000 0.912 2259 Q HN 0.257 nan 8.270 nan 0.000 0.436 2260 L N -0.356 120.866 121.223 -0.002 0.000 2.395 2260 L HA 0.021 4.360 4.340 -0.001 0.000 0.218 2260 L C 1.618 178.484 176.870 -0.007 0.000 1.130 2260 L CA 0.724 55.558 54.840 -0.010 0.000 0.826 2260 L CB -0.069 41.985 42.059 -0.007 0.000 0.941 2260 L HN 0.073 nan 8.230 nan 0.000 0.451 2261 V N 1.756 121.677 119.914 0.012 0.000 2.233 2261 V HA -0.184 3.936 4.120 -0.001 0.000 0.247 2261 V C -0.119 175.992 176.094 0.028 0.000 1.050 2261 V CA 2.396 64.715 62.300 0.030 0.000 1.010 2261 V CB -2.007 29.840 31.823 0.040 0.000 0.637 2261 V HN 0.416 nan 8.190 nan 0.000 0.444 2262 P HA -0.190 nan 4.420 nan 0.000 0.218 2262 P C 1.386 178.685 177.300 -0.003 0.000 1.148 2262 P CA 1.601 64.712 63.100 0.019 0.000 0.822 2262 P CB -0.035 31.673 31.700 0.013 0.000 0.784 2263 K N -0.827 119.557 120.400 -0.027 0.000 2.025 2263 K HA -0.100 4.220 4.320 -0.001 0.000 0.207 2263 K C 2.242 178.778 176.600 -0.107 0.000 1.049 2263 K CA 0.896 57.147 56.287 -0.061 0.000 0.933 2263 K CB -0.732 31.727 32.500 -0.068 0.000 0.714 2263 K HN 0.021 nan 8.250 nan 0.000 0.438 2264 L N 2.046 123.198 121.223 -0.118 0.000 2.012 2264 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 2264 L C 1.746 178.487 176.870 -0.216 0.000 1.073 2264 L CA 1.834 56.526 54.840 -0.247 0.000 0.748 2264 L CB -0.645 41.320 42.059 -0.156 0.000 0.891 2264 L HN 0.189 nan 8.230 nan 0.000 0.431 2265 D N -0.889 119.530 120.400 0.033 0.000 2.123 2265 D HA -0.237 4.402 4.640 -0.001 0.000 0.196 2265 D C 2.093 178.477 176.300 0.141 0.000 0.992 2265 D CA 1.304 55.422 54.000 0.196 0.000 0.833 2265 D CB 0.083 40.971 40.800 0.147 0.000 0.954 2265 D HN 0.371 nan 8.370 nan 0.000 0.455 2266 E N 0.883 121.102 120.200 0.032 0.000 2.077 2266 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 2266 E C 2.119 178.705 176.600 -0.023 0.000 0.989 2266 E CA 1.351 57.758 56.400 0.012 0.000 0.800 2266 E CB -0.257 29.428 29.700 -0.024 0.000 0.746 2266 E HN 0.228 nan 8.360 nan 0.000 0.452 2267 V N -0.925 118.906 119.914 -0.138 0.000 2.379 2267 V HA -0.204 3.916 4.120 -0.001 0.000 0.245 2267 V C 2.027 178.088 176.094 -0.055 0.000 1.044 2267 V CA 1.750 63.907 62.300 -0.239 0.000 1.036 2267 V CB -1.158 30.341 31.823 -0.541 0.000 0.664 2267 V HN 0.392 nan 8.190 nan 0.000 0.453 2268 Y N 1.451 121.823 120.300 0.121 0.000 2.040 2268 Y HA -0.258 4.292 4.550 -0.001 0.000 0.275 2268 Y C 2.996 179.044 175.900 0.247 0.000 1.171 2268 Y CA 2.085 60.366 58.100 0.302 0.000 1.123 2268 Y CB -0.544 38.149 38.460 0.388 0.000 0.963 2268 Y HN 0.317 nan 8.280 nan 0.000 0.493 2269 N N 0.117 119.050 118.700 0.389 0.000 2.137 2269 N HA -0.213 4.526 4.740 -0.001 0.000 0.190 2269 N C 1.894 177.504 175.510 0.167 0.000 1.017 2269 N CA 1.301 54.524 53.050 0.288 0.000 0.859 2269 N CB -0.549 38.052 38.487 0.190 0.000 1.002 2269 N HN 0.407 nan 8.380 nan 0.000 0.428 2270 A N 1.088 123.949 122.820 0.067 0.000 1.883 2270 A HA -0.040 4.279 4.320 -0.001 0.000 0.217 2270 A C 2.421 179.957 177.584 -0.080 0.000 1.186 2270 A CA 2.140 54.172 52.037 -0.008 0.000 0.624 2270 A CB -0.845 18.132 19.000 -0.039 0.000 0.822 2270 A HN 0.347 nan 8.150 nan 0.000 0.444 2271 A N -1.633 121.073 122.820 -0.190 0.000 1.873 2271 A HA -0.004 4.316 4.320 -0.001 0.000 0.215 2271 A C 2.111 179.490 177.584 -0.343 0.000 1.186 2271 A CA 1.530 53.219 52.037 -0.579 0.000 0.616 2271 A CB -0.829 17.297 19.000 -1.456 0.000 0.823 2271 A HN 0.528 nan 8.150 nan 0.000 0.442 2272 Y N 0.951 121.286 120.300 0.059 0.000 2.128 2272 Y HA -0.201 4.349 4.550 -0.001 0.000 0.284 2272 Y C 2.553 178.559 175.900 0.178 0.000 1.154 2272 Y CA 1.621 59.925 58.100 0.340 0.000 1.149 2272 Y CB -0.469 38.199 38.460 0.346 0.000 0.976 2272 Y HN 0.319 nan 8.280 nan 0.000 0.505 2273 N N -0.270 118.586 118.700 0.260 0.000 2.166 2273 N HA -0.158 4.581 4.740 -0.001 0.000 0.186 2273 N C 1.987 177.568 175.510 0.120 0.000 1.019 2273 N CA 1.256 54.411 53.050 0.176 0.000 0.856 2273 N CB -0.522 38.058 38.487 0.155 0.000 0.993 2273 N HN 0.379 nan 8.380 nan 0.000 0.426 2274 A N 1.083 123.881 122.820 -0.036 0.000 1.877 2274 A HA 0.000 4.320 4.320 -0.001 0.000 0.216 2274 A C 2.370 179.923 177.584 -0.051 0.000 1.186 2274 A CA 1.971 53.894 52.037 -0.190 0.000 0.620 2274 A CB -0.783 17.831 19.000 -0.644 0.000 0.822 2274 A HN 0.321 nan 8.150 nan 0.000 0.443 2275 A N -0.219 122.606 122.820 0.009 0.000 1.969 2275 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 2275 A C 1.785 179.357 177.584 -0.020 0.000 1.169 2275 A CA 2.011 54.027 52.037 -0.035 0.000 0.635 2275 A CB -0.653 18.306 19.000 -0.069 0.000 0.810 2275 A HN 0.560 nan 8.150 nan 0.000 0.445 2276 D N -0.896 119.535 120.400 0.052 0.000 2.149 2276 D HA -0.188 4.452 4.640 -0.001 0.000 0.198 2276 D C 1.490 177.692 176.300 -0.164 0.000 0.990 2276 D CA 1.346 55.322 54.000 -0.040 0.000 0.839 2276 D CB -0.230 40.525 40.800 -0.075 0.000 0.948 2276 D HN 0.592 nan 8.370 nan 0.000 0.460 2277 H N -0.849 118.229 119.070 0.014 0.000 2.529 2277 H HA 0.474 5.030 4.556 -0.001 0.000 0.277 2277 H C 0.176 175.499 175.328 -0.008 0.000 1.004 2277 H CA 0.283 56.333 56.048 0.003 0.000 1.167 2277 H CB 0.223 29.981 29.762 -0.007 0.000 1.445 2277 H HN 0.115 nan 8.280 nan 0.000 0.554 2278 A N 0.948 123.805 122.820 0.062 0.000 2.282 2278 A HA 0.653 4.973 4.320 -0.001 0.000 0.319 2278 A C 0.297 177.891 177.584 0.017 0.000 1.121 2278 A CA -0.261 51.794 52.037 0.030 0.000 0.836 2278 A CB 0.600 19.598 19.000 -0.004 0.000 1.146 2278 A HN 0.293 nan 8.150 nan 0.000 0.494 2279 A N 2.064 124.897 122.820 0.022 0.000 2.462 2279 A HA 0.494 4.813 4.320 -0.001 0.000 0.243 2279 A C -1.335 176.259 177.584 0.017 0.000 1.076 2279 A CA -0.862 51.189 52.037 0.024 0.000 0.773 2279 A CB -0.495 18.521 19.000 0.027 0.000 1.010 2279 A HN 0.593 nan 8.150 nan 0.000 0.493 2280 P HA -0.305 nan 4.420 nan 0.000 0.219 2280 P C 1.093 178.419 177.300 0.044 0.000 1.158 2280 P CA 2.304 65.428 63.100 0.041 0.000 0.895 2280 P CB -0.028 31.702 31.700 0.051 0.000 0.792 2281 E N -1.078 119.147 120.200 0.041 0.000 2.209 2281 E HA -0.186 4.164 4.350 -0.001 0.000 0.196 2281 E C 0.956 177.586 176.600 0.050 0.000 0.993 2281 E CA 1.268 57.696 56.400 0.047 0.000 0.819 2281 E CB -0.737 28.985 29.700 0.038 0.000 0.745 2281 E HN 0.353 nan 8.360 nan 0.000 0.477 2282 D N 0.705 121.124 120.400 0.031 0.000 2.389 2282 D HA 0.047 4.687 4.640 -0.001 0.000 0.206 2282 D C 1.359 177.654 176.300 -0.008 0.000 1.055 2282 D CA 0.029 54.045 54.000 0.025 0.000 0.856 2282 D CB 0.128 40.941 40.800 0.022 0.000 0.957 2282 D HN 0.147 nan 8.370 nan 0.000 0.509 2283 K N 0.648 121.007 120.400 -0.068 0.000 2.015 2283 K HA -0.238 4.081 4.320 -0.001 0.000 0.216 2283 K C 2.075 178.521 176.600 -0.257 0.000 1.052 2283 K CA 1.356 57.480 56.287 -0.270 0.000 0.937 2283 K CB -0.385 31.808 32.500 -0.511 0.000 0.719 2283 K HN 0.120 nan 8.250 nan 0.000 0.446 2284 Y N 2.027 122.225 120.300 -0.171 0.000 2.097 2284 Y HA -0.275 4.274 4.550 -0.001 0.000 0.282 2284 Y C 2.394 178.295 175.900 0.002 0.000 1.152 2284 Y CA 1.913 60.024 58.100 0.019 0.000 1.136 2284 Y CB -0.383 38.126 38.460 0.081 0.000 0.975 2284 Y HN 0.175 nan 8.280 nan 0.000 0.498 2285 E N -0.216 119.936 120.200 -0.080 0.000 2.110 2285 E HA -0.217 4.132 4.350 -0.001 0.000 0.193 2285 E C 2.255 178.816 176.600 -0.064 0.000 0.988 2285 E CA 1.037 57.349 56.400 -0.147 0.000 0.804 2285 E CB -0.309 29.376 29.700 -0.025 0.000 0.745 2285 E HN 0.554 nan 8.360 nan 0.000 0.458 2286 A N 0.649 123.473 122.820 0.005 0.000 1.902 2286 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 2286 A C 1.965 179.639 177.584 0.149 0.000 1.181 2286 A CA 1.340 53.434 52.037 0.095 0.000 0.623 2286 A CB -0.842 18.174 19.000 0.027 0.000 0.818 2286 A HN 0.486 nan 8.150 nan 0.000 0.443 2287 F N 0.579 120.484 119.950 -0.075 0.000 2.060 2287 F HA -0.131 4.395 4.527 -0.001 0.000 0.295 2287 F C 2.341 178.120 175.800 -0.036 0.000 1.120 2287 F CA 1.908 59.892 58.000 -0.026 0.000 1.205 2287 F CB -0.569 38.445 39.000 0.024 0.000 0.986 2287 F HN 0.022 nan 8.300 nan 0.000 0.470 2288 V N 0.660 120.666 119.914 0.154 0.000 2.252 2288 V HA -0.312 3.807 4.120 -0.001 0.000 0.249 2288 V C 2.419 178.582 176.094 0.115 0.000 1.056 2288 V CA 1.968 64.341 62.300 0.122 0.000 1.022 2288 V CB -0.962 30.674 31.823 -0.312 0.000 0.641 2288 V HN 0.470 nan 8.190 nan 0.000 0.445 2289 L N -0.052 121.175 121.223 0.005 0.000 1.989 2289 L HA -0.227 4.113 4.340 -0.001 0.000 0.211 2289 L C 2.324 179.118 176.870 -0.127 0.000 1.071 2289 L CA 2.298 57.099 54.840 -0.065 0.000 0.749 2289 L CB -1.001 41.001 42.059 -0.096 0.000 0.890 2289 L HN 0.443 nan 8.230 nan 0.000 0.431 2290 H N -2.187 116.833 119.070 -0.084 0.000 2.423 2290 H HA -0.110 4.445 4.556 -0.001 0.000 0.297 2290 H C 1.713 176.924 175.328 -0.195 0.000 1.075 2290 H CA 1.919 57.890 56.048 -0.127 0.000 1.342 2290 H CB -0.276 29.405 29.762 -0.135 0.000 1.395 2290 H HN 0.435 nan 8.280 nan 0.000 0.530 2291 F N 1.262 121.032 119.950 -0.301 0.000 2.113 2291 F HA -0.219 4.308 4.527 -0.001 0.000 0.297 2291 F C 2.541 178.094 175.800 -0.412 0.000 1.103 2291 F CA 1.351 59.066 58.000 -0.475 0.000 1.248 2291 F CB -0.342 38.208 39.000 -0.749 0.000 0.999 2291 F HN 0.160 nan 8.300 nan 0.000 0.475 2292 S N -0.156 115.468 115.700 -0.126 0.000 2.359 2292 S HA -0.241 4.228 4.470 -0.001 0.000 0.224 2292 S C 1.858 176.354 174.600 -0.173 0.000 1.035 2292 S CA 1.515 59.662 58.200 -0.088 0.000 1.018 2292 S CB -0.951 62.319 63.200 0.116 0.000 0.876 2292 S HN 0.579 nan 8.310 nan 0.000 0.448 2293 E N 1.924 122.026 120.200 -0.162 0.000 2.051 2293 E HA -0.061 4.288 4.350 -0.001 0.000 0.192 2293 E C 2.520 179.007 176.600 -0.189 0.000 0.991 2293 E CA 0.999 57.307 56.400 -0.152 0.000 0.799 2293 E CB -0.470 29.145 29.700 -0.143 0.000 0.748 2293 E HN 0.666 nan 8.360 nan 0.000 0.449 2294 A N 1.268 123.940 122.820 -0.245 0.000 1.908 2294 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 2294 A C 2.169 179.554 177.584 -0.333 0.000 1.181 2294 A CA 1.169 53.044 52.037 -0.269 0.000 0.627 2294 A CB -0.544 18.273 19.000 -0.305 0.000 0.818 2294 A HN 0.206 nan 8.150 nan 0.000 0.445 2295 L N -0.487 120.451 121.223 -0.474 0.000 2.093 2295 L HA -0.077 4.263 4.340 -0.001 0.000 0.208 2295 L C 2.461 179.191 176.870 -0.234 0.000 1.085 2295 L CA 1.822 56.400 54.840 -0.437 0.000 0.755 2295 L CB -0.500 41.224 42.059 -0.558 0.000 0.904 2295 L HN 0.338 nan 8.230 nan 0.000 0.435 2296 R N -0.762 119.629 120.500 -0.181 0.000 2.096 2296 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 2296 R C 2.280 178.522 176.300 -0.096 0.000 1.127 2296 R CA 1.810 57.846 56.100 -0.106 0.000 0.968 2296 R CB -0.383 29.869 30.300 -0.080 0.000 0.861 2296 R HN 0.386 nan 8.270 nan 0.000 0.440 2297 I N 0.136 120.639 120.570 -0.112 0.000 2.179 2297 I HA -0.285 3.884 4.170 -0.001 0.000 0.242 2297 I C 1.975 178.037 176.117 -0.091 0.000 1.088 2297 I CA 1.062 62.307 61.300 -0.090 0.000 1.357 2297 I CB -0.160 37.785 38.000 -0.093 0.000 1.051 2297 I HN 0.098 nan 8.210 nan 0.000 0.409 2298 I N 1.014 121.510 120.570 -0.123 0.000 2.335 2298 I HA -0.252 3.917 4.170 -0.001 0.000 0.251 2298 I C 2.433 178.498 176.117 -0.087 0.000 1.129 2298 I CA 1.452 62.684 61.300 -0.113 0.000 1.402 2298 I CB -0.575 37.331 38.000 -0.158 0.000 1.069 2298 I HN 0.146 nan 8.210 nan 0.000 0.424 2299 A N -0.563 122.205 122.820 -0.086 0.000 2.167 2299 A HA 0.346 4.666 4.320 -0.001 0.000 0.214 2299 A C 1.926 179.484 177.584 -0.043 0.000 1.151 2299 A CA 0.775 52.777 52.037 -0.059 0.000 0.735 2299 A CB -0.824 18.144 19.000 -0.054 0.000 0.802 2299 A HN 0.615 nan 8.150 nan 0.000 0.467 2300 G N -1.231 107.541 108.800 -0.046 0.000 2.137 2300 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.237 2300 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.237 2300 G C 0.263 175.145 174.900 -0.029 0.000 1.002 2300 G CA 0.369 45.449 45.100 -0.034 0.000 0.702 2300 G HN 0.560 nan 8.290 nan 0.000 0.515 2301 T N 2.468 117.002 114.554 -0.033 0.000 2.752 2301 T HA 0.424 4.773 4.350 -0.001 0.000 0.295 2301 T C 0.048 174.734 174.700 -0.023 0.000 0.923 2301 T CA -0.219 61.866 62.100 -0.025 0.000 1.112 2301 T CB 1.789 70.641 68.868 -0.027 0.000 0.884 2301 T HN 0.224 nan 8.240 nan 0.000 0.525 2302 P HA -0.079 nan 4.420 nan 0.000 0.216 2302 P C 0.188 177.483 177.300 -0.008 0.000 1.153 2302 P CA 0.994 64.087 63.100 -0.013 0.000 0.848 2302 P CB 0.415 32.109 31.700 -0.010 0.000 0.787 2303 E N 0.863 121.060 120.200 -0.004 0.000 1.936 2303 E HA 0.101 4.450 4.350 -0.001 0.000 0.267 2303 E C 0.959 177.561 176.600 0.004 0.000 1.076 2303 E CA -0.167 56.237 56.400 0.006 0.000 0.870 2303 E CB 1.400 31.105 29.700 0.008 0.000 1.093 2303 E HN 0.047 nan 8.360 nan 0.000 0.411 2304 V N 1.854 121.774 119.914 0.009 0.000 3.541 2304 V HA -0.078 4.042 4.120 -0.001 0.000 0.267 2304 V C 1.415 177.521 176.094 0.019 0.000 1.213 2304 V CA 1.237 63.534 62.300 -0.005 0.000 1.149 2304 V CB -0.288 31.522 31.823 -0.022 0.000 0.822 2304 V HN 0.538 nan 8.190 nan 0.000 0.462 2305 H N 0.895 119.936 119.070 -0.049 0.000 2.283 2305 H HA 0.720 5.275 4.556 -0.001 0.000 0.320 2305 H C 0.835 176.140 175.328 -0.038 0.000 1.074 2305 H CA 1.286 57.303 56.048 -0.051 0.000 1.476 2305 H CB 0.645 30.379 29.762 -0.048 0.000 1.465 2305 H HN 0.682 nan 8.280 nan 0.000 0.573 2306 A N -0.693 122.105 122.820 -0.037 0.000 2.467 2306 A HA 0.549 4.868 4.320 -0.001 0.000 0.301 2306 A C -1.276 176.305 177.584 -0.006 0.000 1.126 2306 A CA -0.123 51.856 52.037 -0.096 0.000 0.632 2306 A CB 0.269 19.135 19.000 -0.223 0.000 1.331 2306 A HN 0.630 nan 8.150 nan 0.000 0.482 2307 V N 0.000 119.902 119.914 -0.019 0.000 2.409 2307 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 2307 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 2307 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 2307 V HN 0.000 nan 8.190 nan 0.000 0.556