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 3ikp_1_C DATA FIRST_RESID 206 DATA SEQUENCE SLRQQVEALQ GQVQHLQAAF SQYKKVELFP NGQSVGEKIF KTAGFVKPFT DATA SEQUENCE EAQLLcTQAG GQLASPRSAA ENAALQQLVV AKNEAAFLSM TDSKTEGKFT DATA SEQUENCE YPTGESLVYS NWAPGEPNDD GGSEDcVEIF TNGKWNDRAc GEKRLVVcEF 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 206 S HA 0.000 nan 4.470 nan 0.000 0.327 206 S C 0.000 174.597 174.600 -0.004 0.000 1.055 206 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 206 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 207 L N 2.554 123.774 121.223 -0.004 0.000 2.131 207 L HA 0.282 4.624 4.340 0.002 0.000 0.210 207 L C 2.524 179.392 176.870 -0.004 0.000 1.092 207 L CA 1.906 56.744 54.840 -0.004 0.000 0.759 207 L CB -0.615 41.442 42.059 -0.004 0.000 0.903 207 L HN 0.487 nan 8.230 nan 0.000 0.435 208 R N -0.470 120.027 120.500 -0.004 0.000 2.148 208 R HA -0.151 4.190 4.340 0.002 0.000 0.223 208 R C 2.121 178.419 176.300 -0.003 0.000 1.088 208 R CA 1.578 57.676 56.100 -0.003 0.000 0.985 208 R CB -0.167 30.132 30.300 -0.003 0.000 0.880 208 R HN 0.670 nan 8.270 nan 0.000 0.451 209 Q N -0.104 119.694 119.800 -0.004 0.000 2.212 209 Q HA -0.080 4.261 4.340 0.002 0.000 0.199 209 Q C 1.624 177.621 176.000 -0.005 0.000 0.950 209 Q CA 0.836 56.636 55.803 -0.004 0.000 0.863 209 Q CB 0.227 28.962 28.738 -0.005 0.000 0.944 209 Q HN 0.393 nan 8.270 nan 0.000 0.465 210 Q N -0.523 119.274 119.800 -0.005 0.000 2.245 210 Q HA -0.053 4.288 4.340 0.002 0.000 0.201 210 Q C 2.056 178.053 176.000 -0.006 0.000 0.955 210 Q CA 1.133 56.933 55.803 -0.006 0.000 0.870 210 Q CB 0.372 29.106 28.738 -0.007 0.000 0.945 210 Q HN 0.215 nan 8.270 nan 0.000 0.461 211 V N 1.105 121.016 119.914 -0.005 0.000 2.453 211 V HA -0.232 3.889 4.120 0.002 0.000 0.247 211 V C 2.115 178.207 176.094 -0.002 0.000 1.048 211 V CA 1.913 64.210 62.300 -0.004 0.000 1.049 211 V CB -0.352 31.469 31.823 -0.003 0.000 0.672 211 V HN 0.392 nan 8.190 nan 0.000 0.457 212 E N 0.276 120.475 120.200 -0.002 0.000 2.150 212 E HA -0.171 4.180 4.350 0.002 0.000 0.193 212 E C 2.185 178.785 176.600 -0.001 0.000 0.985 212 E CA 1.125 57.525 56.400 -0.001 0.000 0.814 212 E CB -0.140 29.559 29.700 -0.001 0.000 0.752 212 E HN 0.574 nan 8.360 nan 0.000 0.466 213 A N 0.848 123.666 122.820 -0.003 0.000 1.930 213 A HA -0.122 4.199 4.320 0.002 0.000 0.217 213 A C 2.067 179.649 177.584 -0.003 0.000 1.175 213 A CA 0.968 53.001 52.037 -0.006 0.000 0.627 213 A CB -0.468 18.526 19.000 -0.009 0.000 0.815 213 A HN 0.371 nan 8.150 nan 0.000 0.443 214 L N -0.191 121.030 121.223 -0.003 0.000 2.072 214 L HA -0.134 4.207 4.340 0.002 0.000 0.205 214 L C 2.415 179.287 176.870 0.004 0.000 1.079 214 L CA 2.090 56.929 54.840 -0.001 0.000 0.752 214 L CB -0.761 41.296 42.059 -0.004 0.000 0.906 214 L HN 0.485 nan 8.230 nan 0.000 0.436 215 Q N -0.657 119.146 119.800 0.005 0.000 2.096 215 Q HA -0.172 4.169 4.340 0.002 0.000 0.204 215 Q C 2.077 178.088 176.000 0.018 0.000 0.982 215 Q CA 1.530 57.338 55.803 0.009 0.000 0.850 215 Q CB -0.609 28.133 28.738 0.007 0.000 0.901 215 Q HN 0.698 nan 8.270 nan 0.000 0.422 216 G N 0.594 109.404 108.800 0.017 0.000 2.418 216 G HA2 -0.287 3.674 3.960 0.002 0.000 0.217 216 G HA3 -0.287 3.674 3.960 0.002 0.000 0.217 216 G C 1.216 176.146 174.900 0.050 0.000 1.158 216 G CA 0.650 45.767 45.100 0.027 0.000 0.771 216 G HN 0.314 nan 8.290 nan 0.000 0.545 217 Q N -0.286 119.536 119.800 0.035 0.000 2.084 217 Q HA -0.040 4.301 4.340 0.002 0.000 0.202 217 Q C 2.832 178.881 176.000 0.082 0.000 0.978 217 Q CA 1.243 57.079 55.803 0.055 0.000 0.844 217 Q CB -0.195 28.556 28.738 0.022 0.000 0.898 217 Q HN 0.396 nan 8.270 nan 0.000 0.426 218 V N 1.000 120.940 119.914 0.043 0.000 2.358 218 V HA -0.235 3.886 4.120 0.002 0.000 0.246 218 V C 2.222 178.338 176.094 0.036 0.000 1.047 218 V CA 1.468 63.784 62.300 0.026 0.000 1.035 218 V CB -0.449 31.378 31.823 0.006 0.000 0.658 218 V HN 0.338 nan 8.190 nan 0.000 0.452 219 Q N -0.350 119.479 119.800 0.048 0.000 2.124 219 Q HA -0.230 4.111 4.340 0.002 0.000 0.202 219 Q C 2.169 178.206 176.000 0.062 0.000 0.977 219 Q CA 2.183 58.014 55.803 0.047 0.000 0.850 219 Q CB -0.667 28.098 28.738 0.046 0.000 0.901 219 Q HN 0.874 nan 8.270 nan 0.000 0.429 220 H N 0.533 119.610 119.070 0.011 0.000 2.321 220 H HA -0.010 4.547 4.556 0.002 0.000 0.300 220 H C 1.998 177.341 175.328 0.026 0.000 1.087 220 H CA 1.419 57.476 56.048 0.016 0.000 1.319 220 H CB -0.226 29.541 29.762 0.009 0.000 1.379 220 H HN 0.109 nan 8.280 nan 0.000 0.501 221 L N 0.093 121.290 121.223 -0.045 0.000 2.046 221 L HA -0.210 4.131 4.340 0.002 0.000 0.208 221 L C 2.649 179.492 176.870 -0.044 0.000 1.077 221 L CA 1.571 56.360 54.840 -0.084 0.000 0.747 221 L CB -0.433 41.614 42.059 -0.021 0.000 0.896 221 L HN 0.479 nan 8.230 nan 0.000 0.432 222 Q N -0.599 119.195 119.800 -0.009 0.000 2.084 222 Q HA -0.208 4.133 4.340 0.002 0.000 0.202 222 Q C 2.388 178.412 176.000 0.041 0.000 0.978 222 Q CA 1.633 57.463 55.803 0.046 0.000 0.844 222 Q CB -0.214 28.544 28.738 0.033 0.000 0.898 222 Q HN 0.579 nan 8.270 nan 0.000 0.426 223 A N 0.969 123.771 122.820 -0.030 0.000 1.897 223 A HA -0.045 4.277 4.320 0.002 0.000 0.215 223 A C 2.281 179.823 177.584 -0.069 0.000 1.181 223 A CA 1.439 53.449 52.037 -0.045 0.000 0.620 223 A CB -0.669 18.300 19.000 -0.053 0.000 0.821 223 A HN 0.382 nan 8.150 nan 0.000 0.443 224 A N -1.287 121.432 122.820 -0.167 0.000 1.898 224 A HA -0.012 4.309 4.320 0.002 0.000 0.216 224 A C 2.026 179.627 177.584 0.028 0.000 1.181 224 A CA 1.575 53.534 52.037 -0.130 0.000 0.620 224 A CB -0.683 18.142 19.000 -0.292 0.000 0.819 224 A HN 0.616 nan 8.150 nan 0.000 0.442 225 F N 0.762 120.657 119.950 -0.092 0.000 2.186 225 F HA -0.091 4.437 4.527 0.002 0.000 0.299 225 F C 2.679 178.515 175.800 0.059 0.000 1.090 225 F CA 1.465 59.445 58.000 -0.032 0.000 1.307 225 F CB -0.497 38.462 39.000 -0.068 0.000 1.019 225 F HN 0.234 nan 8.300 nan 0.000 0.489 226 S N -0.402 115.272 115.700 -0.044 0.000 2.368 226 S HA -0.276 4.195 4.470 0.002 0.000 0.225 226 S C 2.179 176.706 174.600 -0.123 0.000 1.030 226 S CA 1.625 59.754 58.200 -0.118 0.000 0.999 226 S CB -0.563 62.622 63.200 -0.025 0.000 0.844 226 S HN 0.688 nan 8.310 nan 0.000 0.459 227 Q N -0.934 118.829 119.800 -0.061 0.000 2.046 227 Q HA -0.194 4.148 4.340 0.002 0.000 0.200 227 Q C 2.012 177.986 176.000 -0.043 0.000 0.975 227 Q CA 1.815 57.591 55.803 -0.046 0.000 0.836 227 Q CB -0.447 28.281 28.738 -0.017 0.000 0.896 227 Q HN 0.796 nan 8.270 nan 0.000 0.428 228 Y N 1.187 121.388 120.300 -0.166 0.000 2.224 228 Y HA -0.182 4.369 4.550 0.001 0.000 0.289 228 Y C 1.770 177.531 175.900 -0.230 0.000 1.146 228 Y CA 1.809 59.813 58.100 -0.159 0.000 1.182 228 Y CB 0.019 38.413 38.460 -0.109 0.000 0.983 228 Y HN 0.010 nan 8.280 nan 0.000 0.524 229 K N 0.335 120.588 120.400 -0.244 0.000 2.057 229 K HA -0.174 4.147 4.320 0.002 0.000 0.207 229 K C 2.083 178.539 176.600 -0.240 0.000 1.049 229 K CA 1.850 57.940 56.287 -0.328 0.000 0.931 229 K CB -0.147 32.109 32.500 -0.407 0.000 0.714 229 K HN 0.337 nan 8.250 nan 0.000 0.440 230 K N 0.598 120.891 120.400 -0.178 0.000 2.057 230 K HA -0.106 4.215 4.320 0.002 0.000 0.207 230 K C 2.134 178.675 176.600 -0.099 0.000 1.049 230 K CA 1.220 57.439 56.287 -0.114 0.000 0.931 230 K CB -0.159 32.282 32.500 -0.098 0.000 0.714 230 K HN -0.052 nan 8.250 nan 0.000 0.440 231 V N 1.719 121.543 119.914 -0.149 0.000 2.295 231 V HA -0.257 3.865 4.120 0.002 0.000 0.246 231 V C 2.424 178.434 176.094 -0.139 0.000 1.049 231 V CA 2.193 64.422 62.300 -0.119 0.000 1.024 231 V CB -0.497 31.233 31.823 -0.155 0.000 0.648 231 V HN 0.383 nan 8.190 nan 0.000 0.447 232 E N 0.897 120.893 120.200 -0.339 0.000 2.085 232 E HA -0.222 4.130 4.350 0.002 0.000 0.194 232 E C 1.914 178.425 176.600 -0.147 0.000 0.994 232 E CA 1.742 57.947 56.400 -0.325 0.000 0.801 232 E CB -0.571 28.823 29.700 -0.510 0.000 0.743 232 E HN 0.586 nan 8.360 nan 0.000 0.453 233 L N -0.380 120.784 121.223 -0.098 0.000 2.376 233 L HA 0.043 4.384 4.340 0.002 0.000 0.219 233 L C 0.763 177.654 176.870 0.034 0.000 1.133 233 L CA -0.133 54.691 54.840 -0.026 0.000 0.816 233 L CB -0.287 41.766 42.059 -0.011 0.000 0.933 233 L HN 0.109 nan 8.230 nan 0.000 0.449 234 F N 3.264 123.160 119.950 -0.090 0.000 2.424 234 F HA 0.298 4.826 4.527 0.001 0.000 0.356 234 F C -1.624 174.141 175.800 -0.059 0.000 1.110 234 F CA -2.351 55.610 58.000 -0.064 0.000 1.161 234 F CB 0.840 39.801 39.000 -0.066 0.000 1.115 234 F HN -0.174 nan 8.300 nan 0.000 0.507 235 P HA 0.174 nan 4.420 nan 0.000 0.290 235 P C -0.536 176.604 177.300 -0.267 0.000 1.447 235 P CA 0.185 62.884 63.100 -0.668 0.000 1.127 235 P CB 0.486 31.580 31.700 -1.011 0.000 1.555 236 N N 0.316 118.905 118.700 -0.185 0.000 2.230 236 N HA 0.163 4.904 4.740 0.002 0.000 0.202 236 N C 0.840 176.330 175.510 -0.032 0.000 1.119 236 N CA 0.309 53.297 53.050 -0.103 0.000 0.851 236 N CB 1.184 39.609 38.487 -0.104 0.000 0.990 236 N HN 0.181 nan 8.380 nan 0.000 0.497 237 G N -0.251 108.542 108.800 -0.011 0.000 2.569 237 G HA2 0.584 4.545 3.960 0.002 0.000 0.300 237 G HA3 0.584 4.545 3.960 0.002 0.000 0.300 237 G C -1.019 173.923 174.900 0.070 0.000 1.269 237 G CA -0.209 44.918 45.100 0.045 0.000 0.959 237 G HN -0.158 nan 8.290 nan 0.000 0.478 238 Q N -0.136 119.737 119.800 0.121 0.000 2.289 238 Q HA 0.468 4.809 4.340 0.002 0.000 0.270 238 Q C -1.092 174.977 176.000 0.116 0.000 1.038 238 Q CA -0.595 55.288 55.803 0.132 0.000 0.812 238 Q CB 2.124 30.977 28.738 0.192 0.000 1.300 238 Q HN 0.552 nan 8.270 nan 0.000 0.427 239 S N 1.435 117.173 115.700 0.064 0.000 2.462 239 S HA 0.690 5.161 4.470 0.002 0.000 0.294 239 S C -1.100 173.515 174.600 0.025 0.000 1.144 239 S CA -0.504 57.709 58.200 0.021 0.000 1.088 239 S CB 0.974 64.178 63.200 0.007 0.000 1.009 239 S HN 0.388 nan 8.310 nan 0.000 0.484 240 V N 6.382 126.288 119.914 -0.013 0.000 2.532 240 V HA 0.677 4.798 4.120 0.002 0.000 0.294 240 V C 0.579 176.650 176.094 -0.039 0.000 1.036 240 V CA 0.793 63.093 62.300 -0.001 0.000 0.876 240 V CB 0.423 32.278 31.823 0.054 0.000 1.012 240 V HN 1.472 nan 8.190 nan 0.000 0.432 241 G N 6.154 114.942 108.800 -0.022 0.000 2.561 241 G HA2 -0.282 3.680 3.960 0.002 0.000 0.289 241 G HA3 -0.282 3.680 3.960 0.002 0.000 0.289 241 G C 0.388 175.269 174.900 -0.031 0.000 1.169 241 G CA 0.791 45.874 45.100 -0.027 0.000 0.980 241 G HN 0.877 nan 8.290 nan 0.000 0.550 242 E N 0.784 120.958 120.200 -0.044 0.000 2.476 242 E HA 0.206 4.557 4.350 0.002 0.000 0.196 242 E C 0.887 177.449 176.600 -0.064 0.000 1.029 242 E CA 0.123 56.502 56.400 -0.036 0.000 0.896 242 E CB 0.471 30.155 29.700 -0.027 0.000 1.012 242 E HN 0.445 nan 8.360 nan 0.000 0.475 243 K N 1.501 121.828 120.400 -0.122 0.000 2.123 243 K HA 0.436 4.757 4.320 0.002 0.000 0.259 243 K C -0.918 175.531 176.600 -0.251 0.000 0.960 243 K CA -0.407 55.746 56.287 -0.222 0.000 0.872 243 K CB 0.970 33.252 32.500 -0.362 0.000 1.079 243 K HN -0.089 nan 8.250 nan 0.000 0.440 244 I N 4.081 124.509 120.570 -0.236 0.000 2.466 244 I HA 0.293 4.464 4.170 0.002 0.000 0.289 244 I C -1.115 174.915 176.117 -0.145 0.000 1.026 244 I CA -0.884 60.341 61.300 -0.124 0.000 1.078 244 I CB 1.260 39.290 38.000 0.050 0.000 1.249 244 I HN 0.496 nan 8.210 nan 0.000 0.429 245 F N 5.326 125.319 119.950 0.073 0.000 2.421 245 F HA 0.546 5.074 4.527 0.002 0.000 0.337 245 F C 0.239 176.084 175.800 0.075 0.000 1.105 245 F CA -0.646 57.383 58.000 0.048 0.000 1.049 245 F CB 1.406 40.410 39.000 0.007 0.000 1.139 245 F HN 0.264 nan 8.300 nan 0.000 0.479 246 K N 1.533 122.110 120.400 0.296 0.000 2.535 246 K HA 0.356 4.677 4.320 0.002 0.000 0.250 246 K C -0.952 175.710 176.600 0.104 0.000 0.948 246 K CA -0.466 55.934 56.287 0.189 0.000 0.796 246 K CB 1.900 34.534 32.500 0.224 0.000 1.216 246 K HN 0.676 nan 8.250 nan 0.000 0.432 247 T N 1.873 116.434 114.554 0.012 0.000 2.909 247 T HA 0.425 4.776 4.350 0.002 0.000 0.286 247 T C 0.990 175.600 174.700 -0.151 0.000 1.002 247 T CA 0.044 62.099 62.100 -0.076 0.000 1.074 247 T CB 1.273 70.083 68.868 -0.096 0.000 0.984 247 T HN 0.658 nan 8.240 nan 0.000 0.495 248 A N 2.531 125.164 122.820 -0.311 0.000 2.119 248 A HA 0.427 4.748 4.320 0.002 0.000 0.216 248 A C 1.843 179.097 177.584 -0.550 0.000 1.152 248 A CA 0.985 52.702 52.037 -0.533 0.000 0.708 248 A CB -0.876 17.482 19.000 -1.070 0.000 0.805 248 A HN 1.849 nan 8.150 nan 0.000 0.460 249 G N -2.076 106.489 108.800 -0.393 0.000 2.157 249 G HA2 -0.213 3.749 3.960 0.002 0.000 0.248 249 G HA3 -0.213 3.749 3.960 0.002 0.000 0.248 249 G C 0.042 174.907 174.900 -0.058 0.000 0.979 249 G CA 0.486 45.479 45.100 -0.180 0.000 0.650 249 G HN 1.390 nan 8.290 nan 0.000 0.529 250 F N -1.156 118.798 119.950 0.007 0.000 2.664 250 F HA 0.850 5.378 4.527 0.002 0.000 0.317 250 F C -0.074 175.737 175.800 0.020 0.000 1.108 250 F CA -1.760 56.246 58.000 0.010 0.000 0.957 250 F CB 0.972 39.980 39.000 0.013 0.000 1.365 250 F HN 0.603 nan 8.300 nan 0.000 0.475 251 V N -0.354 119.781 119.914 0.369 0.000 2.713 251 V HA 0.879 5.000 4.120 0.002 0.000 0.307 251 V C -0.786 175.489 176.094 0.303 0.000 1.052 251 V CA -0.738 61.713 62.300 0.252 0.000 0.967 251 V CB 1.578 33.479 31.823 0.129 0.000 1.019 251 V HN 0.876 nan 8.190 nan 0.000 0.459 252 K N 2.378 122.944 120.400 0.277 0.000 2.556 252 K HA 0.587 4.908 4.320 0.002 0.000 0.274 252 K C -3.103 173.680 176.600 0.305 0.000 0.966 252 K CA -1.746 54.688 56.287 0.245 0.000 0.865 252 K CB 2.403 35.051 32.500 0.246 0.000 1.444 252 K HN 0.434 nan 8.250 nan 0.000 0.433 253 P HA 0.165 nan 4.420 nan 0.000 0.274 253 P C 0.614 177.996 177.300 0.136 0.000 1.246 253 P CA -0.407 62.854 63.100 0.268 0.000 0.795 253 P CB 0.351 32.143 31.700 0.152 0.000 1.006 254 F N 1.381 121.170 119.950 -0.269 0.000 2.043 254 F HA -0.289 4.240 4.527 0.002 0.000 0.297 254 F C 2.059 177.697 175.800 -0.270 0.000 1.121 254 F CA 2.494 60.108 58.000 -0.643 0.000 1.199 254 F CB -1.304 37.200 39.000 -0.827 0.000 0.968 254 F HN 0.214 nan 8.300 nan 0.000 0.478 255 T N 0.126 114.588 114.554 -0.153 0.000 2.665 255 T HA -0.255 4.096 4.350 0.002 0.000 0.268 255 T C 1.755 176.330 174.700 -0.209 0.000 1.035 255 T CA 1.990 63.978 62.100 -0.187 0.000 1.151 255 T CB -0.449 68.411 68.868 -0.014 0.000 0.862 255 T HN 0.439 nan 8.240 nan 0.000 0.438 256 E N 0.884 121.017 120.200 -0.112 0.000 2.072 256 E HA -0.006 4.345 4.350 0.002 0.000 0.191 256 E C 2.640 179.196 176.600 -0.073 0.000 0.985 256 E CA 0.877 57.242 56.400 -0.058 0.000 0.801 256 E CB -0.242 29.462 29.700 0.008 0.000 0.750 256 E HN 0.488 nan 8.360 nan 0.000 0.452 257 A N 1.399 124.159 122.820 -0.101 0.000 1.908 257 A HA -0.296 4.025 4.320 0.002 0.000 0.218 257 A C 2.145 179.605 177.584 -0.207 0.000 1.181 257 A CA 1.783 53.771 52.037 -0.082 0.000 0.627 257 A CB -0.582 18.401 19.000 -0.028 0.000 0.818 257 A HN 0.241 nan 8.150 nan 0.000 0.445 258 Q N -1.025 118.513 119.800 -0.437 0.000 2.084 258 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 258 Q C 1.986 177.852 176.000 -0.224 0.000 0.978 258 Q CA 1.718 57.254 55.803 -0.444 0.000 0.844 258 Q CB -0.228 28.072 28.738 -0.729 0.000 0.898 258 Q HN 0.528 nan 8.270 nan 0.000 0.426 259 L N 0.514 121.634 121.223 -0.171 0.000 2.093 259 L HA -0.127 4.214 4.340 0.002 0.000 0.208 259 L C 2.027 178.872 176.870 -0.042 0.000 1.085 259 L CA 1.435 56.224 54.840 -0.086 0.000 0.755 259 L CB -0.400 41.623 42.059 -0.061 0.000 0.904 259 L HN 0.303 nan 8.230 nan 0.000 0.435 260 L N -1.678 119.531 121.223 -0.024 0.000 2.042 260 L HA -0.303 4.038 4.340 0.002 0.000 0.210 260 L C 2.578 179.462 176.870 0.024 0.000 1.076 260 L CA 1.565 56.424 54.840 0.031 0.000 0.749 260 L CB -0.724 41.386 42.059 0.085 0.000 0.893 260 L HN 0.384 nan 8.230 nan 0.000 0.432 261 c N -1.033 117.549 118.600 -0.030 0.000 2.446 261 c HA -0.137 4.434 4.570 0.002 0.000 0.277 261 c C 2.931 176.992 174.090 -0.047 0.000 1.275 261 c CA 1.236 57.529 56.329 -0.061 0.000 1.727 261 c CB -0.856 41.570 42.510 -0.140 0.000 2.010 261 c HN 0.519 nan 8.230 nan 0.000 0.486 262 T N 0.841 115.364 114.554 -0.052 0.000 2.684 262 T HA -0.226 4.126 4.350 0.002 0.000 0.267 262 T C 1.765 176.471 174.700 0.010 0.000 1.036 262 T CA 1.522 63.604 62.100 -0.031 0.000 1.148 262 T CB -0.363 68.481 68.868 -0.039 0.000 0.863 262 T HN 0.651 nan 8.240 nan 0.000 0.436 263 Q N 0.433 120.245 119.800 0.019 0.000 2.291 263 Q HA 0.104 4.445 4.340 0.002 0.000 0.205 263 Q C 2.291 178.333 176.000 0.070 0.000 0.970 263 Q CA 1.009 56.834 55.803 0.037 0.000 0.876 263 Q CB -0.145 28.612 28.738 0.033 0.000 0.935 263 Q HN 0.508 nan 8.270 nan 0.000 0.455 264 A N 0.026 122.910 122.820 0.108 0.000 2.251 264 A HA 0.326 4.647 4.320 0.002 0.000 0.209 264 A C 1.410 179.151 177.584 0.262 0.000 1.187 264 A CA 0.671 52.824 52.037 0.192 0.000 0.823 264 A CB -0.140 19.038 19.000 0.297 0.000 0.846 264 A HN 0.419 nan 8.150 nan 0.000 0.486 265 G N -2.467 106.433 108.800 0.166 0.000 2.132 265 G HA2 0.056 4.017 3.960 0.002 0.000 0.234 265 G HA3 0.056 4.017 3.960 0.002 0.000 0.234 265 G C 0.648 175.640 174.900 0.154 0.000 0.989 265 G CA 0.402 45.596 45.100 0.156 0.000 0.676 265 G HN 1.464 nan 8.290 nan 0.000 0.522 266 G N -1.024 107.788 108.800 0.020 0.000 3.247 266 G HA2 0.924 4.885 3.960 0.002 0.000 0.199 266 G HA3 0.924 4.885 3.960 0.002 0.000 0.199 266 G C -0.475 174.288 174.900 -0.228 0.000 1.172 266 G CA 0.545 45.485 45.100 -0.266 0.000 0.844 266 G HN 1.359 nan 8.290 nan 0.000 0.619 267 Q N -1.453 118.160 119.800 -0.311 0.000 2.687 267 Q HA 0.538 4.879 4.340 0.002 0.000 0.295 267 Q C -1.326 174.571 176.000 -0.173 0.000 0.920 267 Q CA -0.943 54.752 55.803 -0.180 0.000 0.766 267 Q CB 1.212 29.889 28.738 -0.102 0.000 1.467 267 Q HN 0.426 nan 8.270 nan 0.000 0.415 268 L N 1.598 122.760 121.223 -0.102 0.000 2.506 268 L HA 0.302 4.643 4.340 0.002 0.000 0.281 268 L C 0.529 177.403 176.870 0.007 0.000 1.228 268 L CA 0.130 54.938 54.840 -0.053 0.000 0.850 268 L CB 0.382 42.425 42.059 -0.026 0.000 1.110 268 L HN 0.877 nan 8.230 nan 0.000 0.496 269 A N 2.631 125.478 122.820 0.046 0.000 2.580 269 A HA 0.136 4.457 4.320 0.002 0.000 0.244 269 A C 0.326 177.981 177.584 0.119 0.000 1.045 269 A CA 0.287 52.417 52.037 0.156 0.000 0.761 269 A CB -0.151 18.836 19.000 -0.022 0.000 0.962 269 A HN 0.652 nan 8.150 nan 0.000 0.512 270 S N 5.120 120.960 115.700 0.233 0.000 2.112 270 S HA 0.346 4.817 4.470 0.002 0.000 0.151 270 S C -2.765 171.989 174.600 0.257 0.000 1.723 270 S CA -0.801 57.516 58.200 0.196 0.000 1.263 270 S CB 0.812 64.104 63.200 0.153 0.000 1.194 270 S HN 0.718 nan 8.310 nan 0.000 0.419 271 P HA 0.178 nan 4.420 nan 0.000 0.266 271 P C -0.216 177.251 177.300 0.280 0.000 1.215 271 P CA -0.102 63.172 63.100 0.290 0.000 0.763 271 P CB 0.695 32.551 31.700 0.261 0.000 0.806 272 R N 1.318 121.873 120.500 0.091 0.000 2.472 272 R HA 0.214 4.555 4.340 0.002 0.000 0.279 272 R C 0.470 176.658 176.300 -0.188 0.000 0.953 272 R CA 0.012 56.155 56.100 0.072 0.000 1.088 272 R CB 0.398 30.715 30.300 0.029 0.000 1.197 272 R HN 0.657 nan 8.270 nan 0.000 0.536 273 S N -2.695 112.635 115.700 -0.618 0.000 2.611 273 S HA 0.449 4.920 4.470 0.002 0.000 0.268 273 S C 0.468 174.479 174.600 -0.981 0.000 1.156 273 S CA -0.464 57.278 58.200 -0.765 0.000 0.817 273 S CB 1.287 64.331 63.200 -0.260 0.000 1.122 273 S HN -0.047 nan 8.310 nan 0.000 0.466 274 A N 1.014 123.507 122.820 -0.545 0.000 1.933 274 A HA 0.271 4.592 4.320 0.002 0.000 0.218 274 A C 2.292 179.807 177.584 -0.116 0.000 1.175 274 A CA 2.150 54.074 52.037 -0.189 0.000 0.628 274 A CB -1.599 17.412 19.000 0.017 0.000 0.814 274 A HN 1.623 nan 8.150 nan 0.000 0.444 275 A N -0.122 122.636 122.820 -0.104 0.000 1.902 275 A HA -0.168 4.153 4.320 0.002 0.000 0.217 275 A C 1.944 179.531 177.584 0.005 0.000 1.181 275 A CA 1.585 53.602 52.037 -0.034 0.000 0.623 275 A CB -0.496 18.488 19.000 -0.026 0.000 0.818 275 A HN 0.633 nan 8.150 nan 0.000 0.443 276 E N -0.635 119.560 120.200 -0.009 0.000 2.106 276 E HA -0.190 4.161 4.350 0.002 0.000 0.192 276 E C 1.918 178.597 176.600 0.133 0.000 0.984 276 E CA 1.141 57.636 56.400 0.159 0.000 0.806 276 E CB -0.249 29.555 29.700 0.173 0.000 0.750 276 E HN 0.681 nan 8.360 nan 0.000 0.458 277 N N 0.803 119.507 118.700 0.006 0.000 2.166 277 N HA -0.148 4.593 4.740 0.002 0.000 0.186 277 N C 1.685 177.210 175.510 0.024 0.000 1.019 277 N CA 1.394 54.477 53.050 0.054 0.000 0.856 277 N CB -0.035 38.550 38.487 0.163 0.000 0.993 277 N HN 0.140 nan 8.380 nan 0.000 0.426 278 A N 0.113 122.949 122.820 0.027 0.000 1.930 278 A HA 0.078 4.399 4.320 0.002 0.000 0.217 278 A C 2.280 179.876 177.584 0.021 0.000 1.175 278 A CA 1.671 53.724 52.037 0.026 0.000 0.627 278 A CB -1.062 17.954 19.000 0.027 0.000 0.815 278 A HN 0.410 nan 8.150 nan 0.000 0.443 279 A N -0.327 122.524 122.820 0.052 0.000 1.877 279 A HA -0.023 4.298 4.320 0.002 0.000 0.216 279 A C 2.121 179.697 177.584 -0.013 0.000 1.186 279 A CA 1.709 53.801 52.037 0.092 0.000 0.620 279 A CB -0.682 18.465 19.000 0.244 0.000 0.822 279 A HN 0.725 nan 8.150 nan 0.000 0.443 280 L N 0.013 121.096 121.223 -0.234 0.000 2.042 280 L HA -0.217 4.124 4.340 0.002 0.000 0.210 280 L C 2.479 179.210 176.870 -0.232 0.000 1.076 280 L CA 2.691 57.210 54.840 -0.534 0.000 0.749 280 L CB -0.826 40.718 42.059 -0.859 0.000 0.893 280 L HN 0.619 nan 8.230 nan 0.000 0.432 281 Q N -1.009 118.720 119.800 -0.118 0.000 2.181 281 Q HA -0.277 4.064 4.340 0.002 0.000 0.205 281 Q C 2.161 178.142 176.000 -0.032 0.000 0.980 281 Q CA 1.982 57.757 55.803 -0.046 0.000 0.862 281 Q CB -0.109 28.632 28.738 0.005 0.000 0.905 281 Q HN 0.699 nan 8.270 nan 0.000 0.429 282 Q N -0.077 119.709 119.800 -0.025 0.000 2.135 282 Q HA -0.166 4.176 4.340 0.002 0.000 0.204 282 Q C 2.201 178.190 176.000 -0.018 0.000 0.981 282 Q CA 1.370 57.169 55.803 -0.007 0.000 0.856 282 Q CB -0.051 28.695 28.738 0.013 0.000 0.902 282 Q HN 0.448 nan 8.270 nan 0.000 0.425 283 L N -0.297 120.902 121.223 -0.039 0.000 2.056 283 L HA -0.151 4.190 4.340 0.002 0.000 0.207 283 L C 2.350 179.189 176.870 -0.051 0.000 1.078 283 L CA 0.631 55.443 54.840 -0.045 0.000 0.749 283 L CB -0.424 41.600 42.059 -0.058 0.000 0.901 283 L HN 0.087 nan 8.230 nan 0.000 0.433 284 V N -0.584 119.294 119.914 -0.060 0.000 2.343 284 V HA -0.246 3.875 4.120 0.002 0.000 0.247 284 V C 2.436 178.518 176.094 -0.019 0.000 1.051 284 V CA 1.514 63.787 62.300 -0.044 0.000 1.036 284 V CB -0.276 31.522 31.823 -0.040 0.000 0.654 284 V HN 0.192 nan 8.190 nan 0.000 0.451 285 V N 0.284 120.192 119.914 -0.010 0.000 2.295 285 V HA -0.243 3.878 4.120 0.002 0.000 0.246 285 V C 2.725 178.815 176.094 -0.007 0.000 1.049 285 V CA 1.966 64.266 62.300 -0.000 0.000 1.024 285 V CB -1.149 30.678 31.823 0.005 0.000 0.648 285 V HN 0.557 nan 8.190 nan 0.000 0.447 286 A N -0.182 122.630 122.820 -0.013 0.000 1.908 286 A HA -0.198 4.123 4.320 0.002 0.000 0.218 286 A C 2.103 179.672 177.584 -0.025 0.000 1.181 286 A CA 1.703 53.729 52.037 -0.018 0.000 0.627 286 A CB -0.293 18.691 19.000 -0.026 0.000 0.818 286 A HN 0.453 nan 8.150 nan 0.000 0.445 287 K N -1.020 119.362 120.400 -0.029 0.000 2.393 287 K HA 0.049 4.370 4.320 0.002 0.000 0.193 287 K C 0.414 177.004 176.600 -0.017 0.000 1.026 287 K CA 0.430 56.700 56.287 -0.029 0.000 1.064 287 K CB -0.502 31.974 32.500 -0.040 0.000 0.833 287 K HN 0.527 nan 8.250 nan 0.000 0.521 288 N N 2.280 120.973 118.700 -0.012 0.000 2.727 288 N HA -0.182 4.559 4.740 0.002 0.000 0.249 288 N C -1.401 174.108 175.510 -0.002 0.000 1.048 288 N CA 0.633 53.680 53.050 -0.004 0.000 0.714 288 N CB -0.527 37.958 38.487 -0.004 0.000 0.959 288 N HN 0.103 nan 8.380 nan 0.000 0.544 289 E N -0.572 119.624 120.200 -0.006 0.000 2.274 289 E HA 0.499 4.851 4.350 0.002 0.000 0.269 289 E C -0.363 176.226 176.600 -0.019 0.000 0.891 289 E CA -0.346 56.049 56.400 -0.009 0.000 0.784 289 E CB 1.326 31.016 29.700 -0.017 0.000 1.225 289 E HN 0.391 nan 8.360 nan 0.000 0.412 290 A N 2.145 124.964 122.820 -0.001 0.000 2.520 290 A HA 0.501 4.823 4.320 0.002 0.000 0.235 290 A C 0.095 177.599 177.584 -0.133 0.000 1.065 290 A CA 0.539 52.563 52.037 -0.022 0.000 0.764 290 A CB 0.285 19.316 19.000 0.052 0.000 1.002 290 A HN 0.576 nan 8.150 nan 0.000 0.502 291 A N 1.249 123.966 122.820 -0.171 0.000 2.384 291 A HA 0.763 5.084 4.320 0.002 0.000 0.312 291 A C -0.688 176.773 177.584 -0.204 0.000 1.113 291 A CA -0.572 51.356 52.037 -0.183 0.000 0.779 291 A CB 0.557 19.482 19.000 -0.126 0.000 1.307 291 A HN 0.652 nan 8.150 nan 0.000 0.436 292 F N 0.644 120.559 119.950 -0.059 0.000 2.389 292 F HA 0.488 5.016 4.527 0.002 0.000 0.337 292 F C 0.582 176.330 175.800 -0.087 0.000 1.112 292 F CA -0.103 57.881 58.000 -0.028 0.000 1.192 292 F CB 0.806 39.877 39.000 0.118 0.000 1.185 292 F HN 0.355 nan 8.300 nan 0.000 0.552 293 L N 1.266 122.562 121.223 0.122 0.000 2.376 293 L HA 0.340 4.681 4.340 0.002 0.000 0.267 293 L C 1.221 178.159 176.870 0.113 0.000 1.035 293 L CA -0.464 54.339 54.840 -0.062 0.000 0.800 293 L CB 1.474 43.290 42.059 -0.404 0.000 1.290 293 L HN 0.683 nan 8.230 nan 0.000 0.462 294 S N -0.758 114.994 115.700 0.087 0.000 2.470 294 S HA 0.075 4.546 4.470 0.002 0.000 0.225 294 S C 0.610 175.336 174.600 0.209 0.000 1.006 294 S CA -0.058 58.256 58.200 0.189 0.000 0.934 294 S CB -0.123 63.165 63.200 0.146 0.000 0.778 294 S HN 0.414 nan 8.310 nan 0.000 0.517 295 M N 3.000 122.651 119.600 0.086 0.000 2.238 295 M HA 0.454 4.936 4.480 0.002 0.000 0.347 295 M C 0.359 176.733 176.300 0.122 0.000 1.173 295 M CA 0.378 55.720 55.300 0.070 0.000 1.147 295 M CB 0.994 33.571 32.600 -0.038 0.000 1.547 295 M HN 0.403 nan 8.290 nan 0.000 0.455 296 T N -2.352 112.264 114.554 0.102 0.000 2.843 296 T HA 0.570 4.921 4.350 0.002 0.000 0.302 296 T C -0.915 173.590 174.700 -0.324 0.000 1.232 296 T CA -0.960 61.110 62.100 -0.049 0.000 1.009 296 T CB 1.571 70.289 68.868 -0.250 0.000 1.254 296 T HN 0.757 nan 8.240 nan 0.000 0.504 297 D N 0.371 120.334 120.400 -0.729 0.000 2.772 297 D HA 0.237 4.879 4.640 0.002 0.000 0.272 297 D C 0.891 176.944 176.300 -0.413 0.000 1.314 297 D CA -0.487 53.048 54.000 -0.775 0.000 0.835 297 D CB 0.114 40.075 40.800 -1.399 0.000 1.080 297 D HN 0.352 nan 8.370 nan 0.000 0.482 298 S N 0.526 116.057 115.700 -0.280 0.000 2.383 298 S HA -0.153 4.318 4.470 0.002 0.000 0.227 298 S C 1.687 176.208 174.600 -0.131 0.000 1.026 298 S CA 0.944 59.036 58.200 -0.179 0.000 0.981 298 S CB 0.139 63.258 63.200 -0.134 0.000 0.818 298 S HN 0.446 nan 8.310 nan 0.000 0.472 299 K N 0.782 121.110 120.400 -0.120 0.000 2.007 299 K HA -0.021 4.301 4.320 0.002 0.000 0.206 299 K C -0.278 176.268 176.600 -0.089 0.000 1.047 299 K CA 1.095 57.332 56.287 -0.082 0.000 0.937 299 K CB 0.073 32.537 32.500 -0.060 0.000 0.718 299 K HN 0.182 nan 8.250 nan 0.000 0.438 300 T N 1.731 116.215 114.554 -0.117 0.000 2.892 300 T HA 0.107 4.458 4.350 0.002 0.000 0.311 300 T C -1.401 173.204 174.700 -0.157 0.000 1.033 300 T CA -0.628 61.407 62.100 -0.108 0.000 0.991 300 T CB 1.528 70.350 68.868 -0.078 0.000 0.981 300 T HN 0.145 nan 8.240 nan 0.000 0.457 301 E N 1.957 122.071 120.200 -0.142 0.000 2.529 301 E HA 0.319 4.670 4.350 0.002 0.000 0.259 301 E C 1.380 177.895 176.600 -0.142 0.000 0.966 301 E CA 1.624 57.927 56.400 -0.162 0.000 0.937 301 E CB -0.233 29.403 29.700 -0.107 0.000 0.923 301 E HN 0.908 nan 8.360 nan 0.000 0.468 302 G N 4.088 112.783 108.800 -0.174 0.000 2.175 302 G HA2 -0.313 3.649 3.960 0.002 0.000 0.244 302 G HA3 -0.313 3.649 3.960 0.002 0.000 0.244 302 G C 0.203 175.080 174.900 -0.038 0.000 0.982 302 G CA 0.395 45.449 45.100 -0.075 0.000 0.641 302 G HN 0.581 nan 8.290 nan 0.000 0.527 303 K N 0.361 120.677 120.400 -0.140 0.000 2.616 303 K HA 0.605 4.927 4.320 0.002 0.000 0.241 303 K C -0.708 175.812 176.600 -0.134 0.000 0.961 303 K CA -0.906 55.355 56.287 -0.044 0.000 0.942 303 K CB 0.306 32.784 32.500 -0.038 0.000 1.153 303 K HN -0.033 nan 8.250 nan 0.000 0.452 304 F N 1.914 121.889 119.950 0.042 0.000 2.399 304 F HA 0.260 4.788 4.527 0.002 0.000 0.342 304 F C 1.120 176.891 175.800 -0.048 0.000 1.106 304 F CA 0.277 58.298 58.000 0.035 0.000 1.196 304 F CB 1.557 40.659 39.000 0.171 0.000 1.163 304 F HN 0.446 nan 8.300 nan 0.000 0.547 305 T N -0.500 114.070 114.554 0.026 0.000 2.864 305 T HA 0.559 4.910 4.350 0.002 0.000 0.299 305 T C -0.925 173.714 174.700 -0.103 0.000 1.166 305 T CA -0.930 61.124 62.100 -0.078 0.000 1.007 305 T CB 0.943 69.810 68.868 -0.002 0.000 1.219 305 T HN 0.243 nan 8.240 nan 0.000 0.506 306 Y N 1.051 121.415 120.300 0.107 0.000 2.281 306 Y HA 0.330 4.881 4.550 0.002 0.000 0.337 306 Y C -1.279 174.662 175.900 0.068 0.000 1.304 306 Y CA -1.716 56.436 58.100 0.085 0.000 1.465 306 Y CB -0.152 38.352 38.460 0.073 0.000 1.350 306 Y HN 0.448 nan 8.280 nan 0.000 0.575 307 P HA -0.182 nan 4.420 nan 0.000 0.218 307 P C 1.287 178.655 177.300 0.113 0.000 1.146 307 P CA 2.459 65.644 63.100 0.141 0.000 0.813 307 P CB -0.092 31.672 31.700 0.107 0.000 0.778 308 T N -5.561 109.073 114.554 0.133 0.000 3.035 308 T HA 0.159 4.510 4.350 0.002 0.000 0.268 308 T C 1.646 176.404 174.700 0.096 0.000 1.109 308 T CA 1.017 63.175 62.100 0.096 0.000 1.119 308 T CB -0.804 68.115 68.868 0.085 0.000 0.900 308 T HN 0.246 nan 8.240 nan 0.000 0.503 309 G N 1.016 109.889 108.800 0.122 0.000 2.184 309 G HA2 -0.222 3.739 3.960 0.002 0.000 0.206 309 G HA3 -0.222 3.739 3.960 0.002 0.000 0.206 309 G C -0.151 174.816 174.900 0.111 0.000 0.995 309 G CA 0.090 45.244 45.100 0.089 0.000 0.651 309 G HN 0.888 nan 8.290 nan 0.000 0.511 310 E N 1.340 121.650 120.200 0.184 0.000 2.383 310 E HA 0.519 4.870 4.350 0.002 0.000 0.264 310 E C 0.506 177.241 176.600 0.226 0.000 1.050 310 E CA 0.062 56.598 56.400 0.226 0.000 0.896 310 E CB 0.397 30.272 29.700 0.292 0.000 0.982 310 E HN 0.194 nan 8.360 nan 0.000 0.424 311 S N 2.881 118.681 115.700 0.168 0.000 2.593 311 S HA 0.177 4.648 4.470 0.002 0.000 0.269 311 S C 0.212 174.892 174.600 0.133 0.000 1.334 311 S CA -0.676 57.587 58.200 0.104 0.000 1.015 311 S CB 0.426 63.688 63.200 0.103 0.000 0.912 311 S HN 0.414 nan 8.310 nan 0.000 0.541 312 L N 2.187 123.413 121.223 0.005 0.000 2.490 312 L HA 0.088 4.430 4.340 0.002 0.000 0.274 312 L C 1.309 178.329 176.870 0.249 0.000 1.201 312 L CA -0.326 54.535 54.840 0.036 0.000 0.869 312 L CB 0.187 42.268 42.059 0.038 0.000 1.123 312 L HN 0.645 nan 8.230 nan 0.000 0.484 313 V N 0.584 120.743 119.914 0.408 0.000 3.643 313 V HA 0.216 4.337 4.120 0.002 0.000 0.280 313 V C -0.171 176.105 176.094 0.303 0.000 1.351 313 V CA -0.019 62.461 62.300 0.300 0.000 1.073 313 V CB -0.512 31.473 31.823 0.270 0.000 0.863 313 V HN 0.719 nan 8.190 nan 0.000 0.436 314 Y N 0.618 121.018 120.300 0.167 0.000 2.565 314 Y HA 0.669 5.220 4.550 0.002 0.000 0.330 314 Y C -0.914 174.953 175.900 -0.055 0.000 1.150 314 Y CA -0.066 58.066 58.100 0.053 0.000 1.055 314 Y CB 1.747 40.256 38.460 0.082 0.000 1.337 314 Y HN 0.233 nan 8.280 nan 0.000 0.457 315 S N 3.098 118.049 115.700 -1.249 0.000 2.550 315 S HA 0.497 4.969 4.470 0.002 0.000 0.270 315 S C -1.673 171.699 174.600 -2.045 0.000 1.145 315 S CA -0.878 56.318 58.200 -1.673 0.000 0.852 315 S CB 1.858 64.526 63.200 -0.886 0.000 1.119 315 S HN 0.727 nan 8.310 nan 0.000 0.465 316 N N 0.344 117.517 118.700 -2.546 0.000 2.628 316 N HA 0.317 5.058 4.740 0.002 0.000 0.299 316 N C -1.675 173.193 175.510 -1.070 0.000 1.834 316 N CA -0.504 51.627 53.050 -1.532 0.000 0.871 316 N CB 0.146 37.893 38.487 -1.233 0.000 1.377 316 N HN 0.724 nan 8.380 nan 0.000 0.493 317 W N 1.628 122.549 121.300 -0.632 0.000 2.223 317 W HA 0.372 5.034 4.660 0.002 0.000 0.334 317 W C 1.150 177.580 176.519 -0.148 0.000 1.334 317 W CA -0.699 56.490 57.345 -0.258 0.000 1.246 317 W CB 0.493 29.839 29.460 -0.191 0.000 1.184 317 W HN 0.167 nan 8.180 nan 0.000 0.563 318 A N 4.859 127.836 122.820 0.263 0.000 2.346 318 A HA 0.383 4.704 4.320 0.002 0.000 0.252 318 A C -2.220 175.449 177.584 0.141 0.000 1.089 318 A CA -1.334 50.821 52.037 0.196 0.000 0.797 318 A CB -0.483 18.699 19.000 0.303 0.000 1.047 318 A HN 0.424 nan 8.150 nan 0.000 0.494 319 P HA 0.237 nan 4.420 nan 0.000 0.261 319 P C 0.934 178.255 177.300 0.034 0.000 1.183 319 P CA 2.028 65.156 63.100 0.046 0.000 0.761 319 P CB 0.484 32.203 31.700 0.032 0.000 0.785 320 G N 1.672 110.471 108.800 -0.001 0.000 2.199 320 G HA2 -0.193 3.768 3.960 0.002 0.000 0.254 320 G HA3 -0.193 3.768 3.960 0.002 0.000 0.254 320 G C 0.116 174.974 174.900 -0.070 0.000 0.982 320 G CA -0.251 44.832 45.100 -0.028 0.000 0.632 320 G HN 0.510 nan 8.290 nan 0.000 0.529 321 E N 1.387 121.544 120.200 -0.072 0.000 2.248 321 E HA 0.502 4.854 4.350 0.002 0.000 0.272 321 E C -2.306 173.926 176.600 -0.613 0.000 1.008 321 E CA -1.888 54.394 56.400 -0.197 0.000 0.856 321 E CB 1.646 31.366 29.700 0.033 0.000 1.120 321 E HN 0.282 nan 8.360 nan 0.000 0.397 322 P HA 0.150 nan 4.420 nan 0.000 0.278 322 P C -0.062 177.058 177.300 -0.300 0.000 1.238 322 P CA -0.273 62.397 63.100 -0.717 0.000 0.794 322 P CB 0.694 31.802 31.700 -0.987 0.000 0.955 323 N N 0.271 118.887 118.700 -0.139 0.000 2.160 323 N HA -0.006 4.735 4.740 0.002 0.000 0.226 323 N C 0.020 175.515 175.510 -0.026 0.000 1.256 323 N CA -0.230 52.777 53.050 -0.071 0.000 0.890 323 N CB -0.781 37.679 38.487 -0.045 0.000 1.116 323 N HN 0.263 nan 8.380 nan 0.000 0.517 324 D N 0.915 121.315 120.400 0.000 0.000 2.720 324 D HA -0.251 4.390 4.640 0.002 0.000 0.229 324 D C -0.977 175.330 176.300 0.012 0.000 1.198 324 D CA 0.755 54.766 54.000 0.017 0.000 0.639 324 D CB -1.284 39.515 40.800 -0.001 0.000 1.003 324 D HN 0.477 nan 8.370 nan 0.000 0.411 325 D N -0.563 119.850 120.400 0.021 0.000 2.533 325 D HA 0.354 4.995 4.640 0.002 0.000 0.236 325 D C 1.707 178.019 176.300 0.020 0.000 1.137 325 D CA 1.909 55.921 54.000 0.021 0.000 0.867 325 D CB 0.132 40.952 40.800 0.033 0.000 1.170 325 D HN 0.490 nan 8.370 nan 0.000 0.474 326 G N 2.552 111.360 108.800 0.013 0.000 2.168 326 G HA2 -0.229 3.732 3.960 0.002 0.000 0.263 326 G HA3 -0.229 3.732 3.960 0.002 0.000 0.263 326 G C 1.047 175.951 174.900 0.007 0.000 0.977 326 G CA 0.502 45.609 45.100 0.011 0.000 0.659 326 G HN 1.612 nan 8.290 nan 0.000 0.533 327 G N -1.209 107.593 108.800 0.003 0.000 2.198 327 G HA2 0.101 4.062 3.960 0.002 0.000 0.260 327 G HA3 0.101 4.062 3.960 0.002 0.000 0.260 327 G C 0.662 175.559 174.900 -0.005 0.000 1.025 327 G CA 1.544 46.641 45.100 -0.005 0.000 0.769 327 G HN 2.410 nan 8.290 nan 0.000 0.507 328 S N -1.517 114.186 115.700 0.005 0.000 2.949 328 S HA 0.453 4.924 4.470 0.002 0.000 0.246 328 S C -0.357 174.253 174.600 0.017 0.000 0.899 328 S CA -0.352 57.850 58.200 0.005 0.000 1.091 328 S CB 0.511 63.717 63.200 0.010 0.000 1.199 328 S HN 0.434 nan 8.310 nan 0.000 0.507 329 E N 1.162 121.378 120.200 0.026 0.000 2.149 329 E HA 0.339 4.690 4.350 0.002 0.000 0.255 329 E C -0.973 175.668 176.600 0.068 0.000 0.888 329 E CA -0.464 55.973 56.400 0.061 0.000 0.742 329 E CB 1.114 30.867 29.700 0.089 0.000 1.164 329 E HN 0.158 nan 8.360 nan 0.000 0.422 330 D N 1.050 121.457 120.400 0.011 0.000 2.469 330 D HA 0.115 4.756 4.640 0.002 0.000 0.213 330 D C -0.101 176.175 176.300 -0.040 0.000 1.135 330 D CA 0.076 54.037 54.000 -0.065 0.000 0.834 330 D CB 0.424 41.123 40.800 -0.169 0.000 1.009 330 D HN 0.254 nan 8.370 nan 0.000 0.507 331 c N 0.052 118.649 118.600 -0.005 0.000 2.505 331 c HA 0.745 5.317 4.570 0.002 0.000 0.358 331 c C 0.072 174.264 174.090 0.170 0.000 1.226 331 c CA -0.644 55.624 56.329 -0.100 0.000 1.900 331 c CB 2.110 44.411 42.510 -0.349 0.000 2.306 331 c HN -0.088 nan 8.230 nan 0.000 0.512 332 V N 1.580 121.573 119.914 0.132 0.000 2.656 332 V HA 0.530 4.651 4.120 0.002 0.000 0.307 332 V C -0.449 175.642 176.094 -0.006 0.000 1.051 332 V CA -0.440 61.880 62.300 0.032 0.000 0.893 332 V CB 1.698 33.389 31.823 -0.221 0.000 0.999 332 V HN 0.993 nan 8.190 nan 0.000 0.426 333 E N 4.399 124.496 120.200 -0.170 0.000 2.277 333 E HA 0.749 5.100 4.350 0.002 0.000 0.266 333 E C -1.250 175.051 176.600 -0.499 0.000 0.901 333 E CA -0.831 55.376 56.400 -0.321 0.000 0.782 333 E CB 3.174 32.660 29.700 -0.357 0.000 1.228 333 E HN 0.630 nan 8.360 nan 0.000 0.424 334 I N 2.885 123.197 120.570 -0.430 0.000 2.404 334 I HA 0.377 4.549 4.170 0.002 0.000 0.293 334 I C -1.251 174.736 176.117 -0.217 0.000 0.992 334 I CA -0.948 60.151 61.300 -0.334 0.000 1.149 334 I CB 0.572 38.435 38.000 -0.229 0.000 1.315 334 I HN 0.521 nan 8.210 nan 0.000 0.446 335 F N 3.547 123.516 119.950 0.031 0.000 2.362 335 F HA 0.261 4.789 4.527 0.002 0.000 0.311 335 F C 2.067 177.869 175.800 0.003 0.000 1.161 335 F CA -0.548 57.457 58.000 0.008 0.000 1.085 335 F CB 0.485 39.501 39.000 0.027 0.000 1.311 335 F HN 0.569 nan 8.300 nan 0.000 0.524 336 T N -2.439 112.248 114.554 0.223 0.000 2.977 336 T HA -0.180 4.171 4.350 0.002 0.000 0.271 336 T C 1.055 175.813 174.700 0.097 0.000 1.105 336 T CA 1.291 63.453 62.100 0.104 0.000 1.116 336 T CB -0.674 68.227 68.868 0.055 0.000 0.878 336 T HN 0.567 nan 8.240 nan 0.000 0.509 337 N N 1.215 120.000 118.700 0.141 0.000 2.398 337 N HA 0.239 4.980 4.740 0.002 0.000 0.188 337 N C 1.578 177.159 175.510 0.118 0.000 1.122 337 N CA 0.629 53.743 53.050 0.107 0.000 0.866 337 N CB -0.371 38.172 38.487 0.093 0.000 0.970 337 N HN 0.598 nan 8.380 nan 0.000 0.462 338 G N -0.390 108.498 108.800 0.146 0.000 2.253 338 G HA2 -0.285 3.676 3.960 0.002 0.000 0.251 338 G HA3 -0.285 3.676 3.960 0.002 0.000 0.251 338 G C -0.020 174.984 174.900 0.174 0.000 0.998 338 G CA 0.235 45.416 45.100 0.135 0.000 0.621 338 G HN 0.369 nan 8.290 nan 0.000 0.524 339 K N -0.044 120.470 120.400 0.190 0.000 2.219 339 K HA 0.392 4.713 4.320 0.002 0.000 0.258 339 K C 0.058 176.781 176.600 0.205 0.000 1.008 339 K CA -0.282 56.097 56.287 0.153 0.000 0.928 339 K CB 0.502 33.134 32.500 0.221 0.000 0.983 339 K HN 0.256 nan 8.250 nan 0.000 0.484 340 W N 0.553 121.738 121.300 -0.192 0.000 2.516 340 W HA 0.355 5.016 4.660 0.002 0.000 0.343 340 W C 0.355 176.815 176.519 -0.099 0.000 1.094 340 W CA -0.804 56.337 57.345 -0.340 0.000 1.250 340 W CB 0.119 29.204 29.460 -0.624 0.000 1.308 340 W HN 0.534 nan 8.180 nan 0.000 0.588 341 N N 1.365 120.091 118.700 0.043 0.000 2.324 341 N HA 0.151 4.892 4.740 0.002 0.000 0.285 341 N C -1.566 174.050 175.510 0.176 0.000 1.076 341 N CA -0.487 52.658 53.050 0.159 0.000 0.864 341 N CB 1.333 39.845 38.487 0.042 0.000 1.632 341 N HN 0.331 nan 8.380 nan 0.000 0.478 342 D N 1.554 122.082 120.400 0.212 0.000 2.350 342 D HA 0.370 5.011 4.640 0.002 0.000 0.249 342 D C -0.260 176.127 176.300 0.146 0.000 1.119 342 D CA -0.013 54.098 54.000 0.185 0.000 0.886 342 D CB 1.424 42.327 40.800 0.171 0.000 1.195 342 D HN 0.478 nan 8.370 nan 0.000 0.437 343 R N 0.472 121.068 120.500 0.160 0.000 2.836 343 R HA 0.667 5.008 4.340 0.002 0.000 0.269 343 R C -1.164 175.232 176.300 0.160 0.000 1.010 343 R CA -0.824 55.366 56.100 0.149 0.000 0.930 343 R CB 1.838 32.220 30.300 0.137 0.000 1.218 343 R HN 0.569 nan 8.270 nan 0.000 0.473 344 A N 1.104 124.007 122.820 0.138 0.000 2.520 344 A HA 0.111 4.432 4.320 0.002 0.000 0.245 344 A C 0.834 178.520 177.584 0.169 0.000 1.072 344 A CA -0.205 51.900 52.037 0.113 0.000 0.761 344 A CB -0.221 18.836 19.000 0.095 0.000 1.004 344 A HN 0.975 nan 8.150 nan 0.000 0.499 345 c N 2.266 120.907 118.600 0.067 0.000 2.422 345 c HA -0.013 4.558 4.570 0.002 0.000 0.286 345 c C 2.533 176.713 174.090 0.150 0.000 1.412 345 c CA 0.900 57.239 56.329 0.018 0.000 1.786 345 c CB -1.428 40.998 42.510 -0.139 0.000 1.835 345 c HN 0.996 nan 8.230 nan 0.000 0.533 346 G N 0.209 109.096 108.800 0.145 0.000 2.572 346 G HA2 -0.027 3.934 3.960 0.002 0.000 0.216 346 G HA3 -0.027 3.934 3.960 0.002 0.000 0.216 346 G C 0.611 175.628 174.900 0.195 0.000 1.133 346 G CA 0.240 45.427 45.100 0.145 0.000 0.791 346 G HN 0.475 nan 8.290 nan 0.000 0.538 347 E N 0.697 121.051 120.200 0.257 0.000 2.392 347 E HA 0.217 4.568 4.350 0.002 0.000 0.259 347 E C -0.135 176.652 176.600 0.311 0.000 1.108 347 E CA 0.162 56.698 56.400 0.226 0.000 0.916 347 E CB 0.852 30.654 29.700 0.170 0.000 0.989 347 E HN 0.208 nan 8.360 nan 0.000 0.432 348 K N 2.531 123.036 120.400 0.176 0.000 2.211 348 K HA 0.387 4.708 4.320 0.002 0.000 0.275 348 K C 0.181 176.793 176.600 0.019 0.000 1.024 348 K CA -0.628 55.767 56.287 0.180 0.000 0.887 348 K CB 1.245 33.822 32.500 0.128 0.000 1.084 348 K HN 0.125 nan 8.250 nan 0.000 0.463 349 R N 1.501 121.981 120.500 -0.034 0.000 2.855 349 R HA 0.347 4.689 4.340 0.002 0.000 0.266 349 R C -0.808 175.461 176.300 -0.051 0.000 1.034 349 R CA -1.375 54.565 56.100 -0.266 0.000 0.944 349 R CB 0.847 30.555 30.300 -0.987 0.000 1.219 349 R HN 0.421 nan 8.270 nan 0.000 0.474 350 L N 1.397 122.571 121.223 -0.082 0.000 2.540 350 L HA 0.041 4.382 4.340 0.002 0.000 0.276 350 L C -0.552 176.312 176.870 -0.011 0.000 1.212 350 L CA 0.413 55.230 54.840 -0.039 0.000 0.893 350 L CB 0.512 42.530 42.059 -0.069 0.000 1.138 350 L HN 0.257 nan 8.230 nan 0.000 0.491 351 V N 6.500 126.389 119.914 -0.042 0.000 2.408 351 V HA 0.353 4.474 4.120 0.002 0.000 0.267 351 V C -0.110 175.924 176.094 -0.100 0.000 1.047 351 V CA -0.430 61.842 62.300 -0.047 0.000 0.937 351 V CB 1.127 32.885 31.823 -0.108 0.000 0.999 351 V HN 0.536 nan 8.190 nan 0.000 0.472 352 V N 4.803 124.690 119.914 -0.045 0.000 2.525 352 V HA 0.412 4.533 4.120 0.002 0.000 0.299 352 V C -0.141 175.948 176.094 -0.008 0.000 1.034 352 V CA -0.462 61.818 62.300 -0.033 0.000 0.863 352 V CB 1.723 33.512 31.823 -0.057 0.000 0.999 352 V HN 0.970 nan 8.190 nan 0.000 0.423 353 c N 3.700 122.295 118.600 -0.007 0.000 2.401 353 c HA 0.808 5.379 4.570 0.002 0.000 0.356 353 c C 0.146 174.133 174.090 -0.171 0.000 1.192 353 c CA -0.730 55.508 56.329 -0.153 0.000 2.028 353 c CB 1.295 43.623 42.510 -0.303 0.000 2.344 353 c HN 1.012 nan 8.230 nan 0.000 0.525 354 E N 0.428 120.382 120.200 -0.409 0.000 2.238 354 E HA 0.784 5.135 4.350 0.002 0.000 0.267 354 E C -1.666 174.523 176.600 -0.684 0.000 0.887 354 E CA -0.346 55.834 56.400 -0.367 0.000 0.769 354 E CB 1.337 30.904 29.700 -0.223 0.000 1.187 354 E HN 0.512 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.887 119.950 -0.105 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.957 58.000 -0.072 0.000 1.383 355 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574