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 2rib_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 0.000 174.598 174.600 -0.003 0.000 1.055 206 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 206 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 207 L N 2.769 123.990 121.223 -0.003 0.000 2.191 207 L HA 0.302 4.643 4.340 0.002 0.000 0.212 207 L C 2.460 179.328 176.870 -0.003 0.000 1.103 207 L CA 2.148 56.986 54.840 -0.004 0.000 0.769 207 L CB -0.715 41.342 42.059 -0.003 0.000 0.908 207 L HN 0.508 nan 8.230 nan 0.000 0.438 208 R N -0.799 119.699 120.500 -0.003 0.000 2.081 208 R HA -0.225 4.116 4.340 0.002 0.000 0.235 208 R C 2.370 178.669 176.300 -0.002 0.000 1.131 208 R CA 1.889 57.987 56.100 -0.002 0.000 0.960 208 R CB -0.307 29.992 30.300 -0.002 0.000 0.856 208 R HN 0.602 nan 8.270 nan 0.000 0.436 209 Q N -0.024 119.774 119.800 -0.003 0.000 2.291 209 Q HA -0.172 4.169 4.340 0.002 0.000 0.205 209 Q C 1.795 177.793 176.000 -0.004 0.000 0.970 209 Q CA 1.338 57.139 55.803 -0.003 0.000 0.876 209 Q CB 0.218 28.954 28.738 -0.003 0.000 0.935 209 Q HN 0.521 nan 8.270 nan 0.000 0.455 210 Q N -0.782 119.016 119.800 -0.004 0.000 2.096 210 Q HA -0.082 4.260 4.340 0.002 0.000 0.197 210 Q C 2.132 178.130 176.000 -0.005 0.000 0.964 210 Q CA 1.439 57.239 55.803 -0.005 0.000 0.838 210 Q CB 0.256 28.991 28.738 -0.005 0.000 0.906 210 Q HN 0.243 nan 8.270 nan 0.000 0.444 211 V N 1.252 121.163 119.914 -0.004 0.000 2.453 211 V HA -0.234 3.887 4.120 0.002 0.000 0.247 211 V C 2.140 178.233 176.094 -0.002 0.000 1.048 211 V CA 1.899 64.197 62.300 -0.003 0.000 1.049 211 V CB -0.499 31.323 31.823 -0.003 0.000 0.672 211 V HN 0.391 nan 8.190 nan 0.000 0.457 212 E N 0.444 120.644 120.200 -0.001 0.000 2.118 212 E HA -0.237 4.115 4.350 0.002 0.000 0.195 212 E C 2.192 178.792 176.600 0.001 0.000 0.992 212 E CA 1.406 57.806 56.400 0.001 0.000 0.804 212 E CB -0.182 29.518 29.700 0.000 0.000 0.741 212 E HN 0.585 nan 8.360 nan 0.000 0.458 213 A N 0.698 123.517 122.820 -0.002 0.000 1.929 213 A HA -0.114 4.207 4.320 0.002 0.000 0.216 213 A C 2.070 179.652 177.584 -0.003 0.000 1.176 213 A CA 0.953 52.987 52.037 -0.005 0.000 0.628 213 A CB -0.483 18.513 19.000 -0.008 0.000 0.816 213 A HN 0.366 nan 8.150 nan 0.000 0.444 214 L N 0.025 121.247 121.223 -0.003 0.000 2.093 214 L HA -0.163 4.178 4.340 0.002 0.000 0.208 214 L C 2.434 179.306 176.870 0.004 0.000 1.085 214 L CA 2.101 56.940 54.840 -0.002 0.000 0.755 214 L CB -0.721 41.335 42.059 -0.005 0.000 0.904 214 L HN 0.500 nan 8.230 nan 0.000 0.435 215 Q N -0.763 119.040 119.800 0.005 0.000 2.084 215 Q HA -0.144 4.197 4.340 0.002 0.000 0.202 215 Q C 2.117 178.129 176.000 0.021 0.000 0.978 215 Q CA 1.411 57.220 55.803 0.011 0.000 0.844 215 Q CB -0.626 28.117 28.738 0.009 0.000 0.898 215 Q HN 0.677 nan 8.270 nan 0.000 0.426 216 G N 0.895 109.707 108.800 0.019 0.000 2.418 216 G HA2 -0.289 3.672 3.960 0.002 0.000 0.217 216 G HA3 -0.289 3.672 3.960 0.002 0.000 0.217 216 G C 1.268 176.198 174.900 0.049 0.000 1.158 216 G CA 0.670 45.788 45.100 0.031 0.000 0.771 216 G HN 0.301 nan 8.290 nan 0.000 0.545 217 Q N -0.299 119.519 119.800 0.029 0.000 2.079 217 Q HA -0.027 4.315 4.340 0.002 0.000 0.200 217 Q C 2.862 178.899 176.000 0.062 0.000 0.974 217 Q CA 1.232 57.057 55.803 0.037 0.000 0.840 217 Q CB -0.213 28.530 28.738 0.007 0.000 0.898 217 Q HN 0.385 nan 8.270 nan 0.000 0.430 218 V N 1.172 121.108 119.914 0.037 0.000 2.343 218 V HA -0.254 3.867 4.120 0.002 0.000 0.247 218 V C 2.256 178.376 176.094 0.044 0.000 1.051 218 V CA 1.562 63.879 62.300 0.028 0.000 1.036 218 V CB -0.506 31.323 31.823 0.009 0.000 0.654 218 V HN 0.348 nan 8.190 nan 0.000 0.451 219 Q N -0.677 119.155 119.800 0.052 0.000 2.084 219 Q HA -0.196 4.145 4.340 0.002 0.000 0.202 219 Q C 2.245 178.283 176.000 0.063 0.000 0.978 219 Q CA 1.692 57.525 55.803 0.050 0.000 0.844 219 Q CB -0.737 28.029 28.738 0.047 0.000 0.898 219 Q HN 0.741 nan 8.270 nan 0.000 0.426 220 H N 0.467 119.547 119.070 0.016 0.000 2.357 220 H HA 0.018 4.575 4.556 0.002 0.000 0.301 220 H C 2.093 177.442 175.328 0.034 0.000 1.082 220 H CA 0.883 56.944 56.048 0.022 0.000 1.342 220 H CB 0.062 29.833 29.762 0.014 0.000 1.389 220 H HN 0.166 nan 8.280 nan 0.000 0.511 221 L N 0.556 121.856 121.223 0.129 0.000 2.046 221 L HA -0.222 4.119 4.340 0.002 0.000 0.208 221 L C 2.823 179.739 176.870 0.076 0.000 1.077 221 L CA 1.271 56.165 54.840 0.090 0.000 0.747 221 L CB -0.308 41.781 42.059 0.050 0.000 0.896 221 L HN 0.377 nan 8.230 nan 0.000 0.432 222 Q N -0.803 119.030 119.800 0.056 0.000 2.096 222 Q HA -0.225 4.116 4.340 0.002 0.000 0.204 222 Q C 2.325 178.373 176.000 0.081 0.000 0.982 222 Q CA 1.700 57.556 55.803 0.088 0.000 0.850 222 Q CB -0.189 28.581 28.738 0.053 0.000 0.901 222 Q HN 0.586 nan 8.270 nan 0.000 0.422 223 A N 0.933 123.745 122.820 -0.013 0.000 1.873 223 A HA -0.072 4.249 4.320 0.002 0.000 0.215 223 A C 2.285 179.832 177.584 -0.062 0.000 1.186 223 A CA 1.496 53.495 52.037 -0.063 0.000 0.616 223 A CB -0.754 18.156 19.000 -0.150 0.000 0.823 223 A HN 0.394 nan 8.150 nan 0.000 0.442 224 A N -1.200 121.559 122.820 -0.102 0.000 1.902 224 A HA -0.044 4.277 4.320 0.002 0.000 0.217 224 A C 2.054 179.699 177.584 0.102 0.000 1.181 224 A CA 1.656 53.677 52.037 -0.026 0.000 0.623 224 A CB -0.724 18.270 19.000 -0.010 0.000 0.818 224 A HN 0.659 nan 8.150 nan 0.000 0.443 225 F N 0.806 120.761 119.950 0.007 0.000 2.134 225 F HA -0.116 4.412 4.527 0.002 0.000 0.299 225 F C 2.698 178.586 175.800 0.146 0.000 1.097 225 F CA 1.626 59.670 58.000 0.072 0.000 1.264 225 F CB -0.557 38.457 39.000 0.024 0.000 1.001 225 F HN 0.231 nan 8.300 nan 0.000 0.479 226 S N -0.348 115.354 115.700 0.003 0.000 2.370 226 S HA -0.298 4.174 4.470 0.002 0.000 0.226 226 S C 2.193 176.718 174.600 -0.125 0.000 1.033 226 S CA 1.686 59.826 58.200 -0.099 0.000 1.011 226 S CB -0.624 62.573 63.200 -0.005 0.000 0.852 226 S HN 0.700 nan 8.310 nan 0.000 0.457 227 Q N -0.866 118.898 119.800 -0.059 0.000 2.084 227 Q HA -0.206 4.136 4.340 0.002 0.000 0.202 227 Q C 2.025 177.986 176.000 -0.064 0.000 0.978 227 Q CA 1.898 57.669 55.803 -0.054 0.000 0.844 227 Q CB -0.452 28.273 28.738 -0.021 0.000 0.898 227 Q HN 0.836 nan 8.270 nan 0.000 0.426 228 Y N 1.020 121.221 120.300 -0.165 0.000 2.224 228 Y HA -0.164 4.387 4.550 0.001 0.000 0.289 228 Y C 1.721 177.483 175.900 -0.231 0.000 1.146 228 Y CA 1.750 59.752 58.100 -0.163 0.000 1.182 228 Y CB -0.014 38.371 38.460 -0.125 0.000 0.983 228 Y HN -0.005 nan 8.280 nan 0.000 0.524 229 K N 0.540 120.616 120.400 -0.540 0.000 2.057 229 K HA -0.172 4.149 4.320 0.002 0.000 0.207 229 K C 2.052 178.413 176.600 -0.397 0.000 1.049 229 K CA 1.909 57.835 56.287 -0.602 0.000 0.931 229 K CB -0.155 32.057 32.500 -0.480 0.000 0.714 229 K HN 0.372 nan 8.250 nan 0.000 0.440 230 K N 0.625 120.867 120.400 -0.263 0.000 2.057 230 K HA -0.102 4.219 4.320 0.002 0.000 0.207 230 K C 2.142 178.664 176.600 -0.130 0.000 1.049 230 K CA 1.214 57.407 56.287 -0.157 0.000 0.931 230 K CB -0.185 32.242 32.500 -0.121 0.000 0.714 230 K HN -0.054 nan 8.250 nan 0.000 0.440 231 V N 1.744 121.553 119.914 -0.175 0.000 2.295 231 V HA -0.252 3.870 4.120 0.002 0.000 0.246 231 V C 2.421 178.439 176.094 -0.126 0.000 1.049 231 V CA 2.148 64.386 62.300 -0.103 0.000 1.024 231 V CB -0.473 31.289 31.823 -0.102 0.000 0.648 231 V HN 0.367 nan 8.190 nan 0.000 0.447 232 E N 0.777 120.768 120.200 -0.349 0.000 2.077 232 E HA -0.192 4.159 4.350 0.002 0.000 0.193 232 E C 1.950 178.450 176.600 -0.167 0.000 0.989 232 E CA 1.612 57.819 56.400 -0.321 0.000 0.800 232 E CB -0.504 28.853 29.700 -0.573 0.000 0.746 232 E HN 0.577 nan 8.360 nan 0.000 0.452 233 L N -0.310 120.830 121.223 -0.138 0.000 2.376 233 L HA 0.024 4.366 4.340 0.002 0.000 0.219 233 L C 0.772 177.653 176.870 0.019 0.000 1.133 233 L CA -0.093 54.715 54.840 -0.053 0.000 0.816 233 L CB -0.297 41.738 42.059 -0.040 0.000 0.933 233 L HN 0.111 nan 8.230 nan 0.000 0.449 234 F N 3.287 123.179 119.950 -0.096 0.000 2.424 234 F HA 0.305 4.832 4.527 0.001 0.000 0.356 234 F C -1.631 174.137 175.800 -0.055 0.000 1.110 234 F CA -2.460 55.501 58.000 -0.065 0.000 1.161 234 F CB 0.836 39.797 39.000 -0.066 0.000 1.115 234 F HN -0.181 nan 8.300 nan 0.000 0.507 235 P HA 0.164 nan 4.420 nan 0.000 0.291 235 P C -0.460 176.689 177.300 -0.252 0.000 1.388 235 P CA 0.218 62.926 63.100 -0.654 0.000 1.061 235 P CB 0.494 31.603 31.700 -0.985 0.000 1.534 236 N N 0.343 118.931 118.700 -0.187 0.000 2.230 236 N HA 0.152 4.893 4.740 0.002 0.000 0.202 236 N C 0.871 176.362 175.510 -0.031 0.000 1.119 236 N CA 0.333 53.323 53.050 -0.100 0.000 0.851 236 N CB 1.030 39.455 38.487 -0.102 0.000 0.990 236 N HN 0.183 nan 8.380 nan 0.000 0.497 237 G N -0.261 108.532 108.800 -0.013 0.000 2.537 237 G HA2 0.586 4.548 3.960 0.002 0.000 0.308 237 G HA3 0.586 4.548 3.960 0.002 0.000 0.308 237 G C -0.969 173.971 174.900 0.066 0.000 1.237 237 G CA -0.212 44.911 45.100 0.040 0.000 0.968 237 G HN -0.152 nan 8.290 nan 0.000 0.481 238 Q N 0.082 119.953 119.800 0.119 0.000 2.271 238 Q HA 0.436 4.777 4.340 0.002 0.000 0.268 238 Q C -0.813 175.255 176.000 0.114 0.000 1.021 238 Q CA -0.624 55.258 55.803 0.132 0.000 0.802 238 Q CB 2.069 30.926 28.738 0.198 0.000 1.282 238 Q HN 0.764 nan 8.270 nan 0.000 0.431 239 S N 0.054 115.789 115.700 0.058 0.000 2.451 239 S HA 0.760 5.232 4.470 0.002 0.000 0.301 239 S C -0.378 174.234 174.600 0.019 0.000 1.116 239 S CA -0.784 57.423 58.200 0.013 0.000 1.093 239 S CB 1.969 65.167 63.200 -0.004 0.000 1.017 239 S HN 0.345 nan 8.310 nan 0.000 0.482 240 V N 3.621 123.526 119.914 -0.015 0.000 2.532 240 V HA 0.678 4.799 4.120 0.002 0.000 0.294 240 V C 0.654 176.725 176.094 -0.038 0.000 1.036 240 V CA 0.893 63.192 62.300 -0.001 0.000 0.876 240 V CB 0.540 32.396 31.823 0.055 0.000 1.012 240 V HN 1.830 nan 8.190 nan 0.000 0.432 241 G N 6.148 114.934 108.800 -0.023 0.000 2.556 241 G HA2 -0.271 3.690 3.960 0.002 0.000 0.283 241 G HA3 -0.271 3.690 3.960 0.002 0.000 0.283 241 G C 0.364 175.245 174.900 -0.032 0.000 1.177 241 G CA 0.720 45.803 45.100 -0.028 0.000 0.978 241 G HN 0.908 nan 8.290 nan 0.000 0.554 242 E N 0.833 121.006 120.200 -0.044 0.000 2.463 242 E HA 0.200 4.551 4.350 0.002 0.000 0.193 242 E C 0.868 177.429 176.600 -0.065 0.000 1.041 242 E CA 0.139 56.517 56.400 -0.036 0.000 0.879 242 E CB 0.484 30.168 29.700 -0.028 0.000 0.997 242 E HN 0.440 nan 8.360 nan 0.000 0.478 243 K N 1.525 121.852 120.400 -0.121 0.000 2.156 243 K HA 0.457 4.778 4.320 0.002 0.000 0.254 243 K C -0.963 175.487 176.600 -0.250 0.000 0.950 243 K CA -0.443 55.711 56.287 -0.221 0.000 0.849 243 K CB 1.046 33.328 32.500 -0.363 0.000 1.100 243 K HN -0.088 nan 8.250 nan 0.000 0.434 244 I N 4.111 124.536 120.570 -0.241 0.000 2.466 244 I HA 0.296 4.467 4.170 0.002 0.000 0.289 244 I C -1.118 174.917 176.117 -0.137 0.000 1.026 244 I CA -0.851 60.371 61.300 -0.129 0.000 1.078 244 I CB 1.246 39.267 38.000 0.035 0.000 1.249 244 I HN 0.490 nan 8.210 nan 0.000 0.429 245 F N 5.194 125.192 119.950 0.080 0.000 2.422 245 F HA 0.570 5.098 4.527 0.002 0.000 0.333 245 F C 0.231 176.083 175.800 0.086 0.000 1.095 245 F CA -0.653 57.384 58.000 0.061 0.000 1.038 245 F CB 1.459 40.469 39.000 0.015 0.000 1.156 245 F HN 0.262 nan 8.300 nan 0.000 0.483 246 K N 1.252 121.839 120.400 0.311 0.000 2.553 246 K HA 0.355 4.676 4.320 0.002 0.000 0.250 246 K C -1.053 175.613 176.600 0.109 0.000 0.953 246 K CA -0.471 55.931 56.287 0.191 0.000 0.800 246 K CB 1.906 34.531 32.500 0.207 0.000 1.243 246 K HN 0.686 nan 8.250 nan 0.000 0.435 247 T N 1.845 116.408 114.554 0.014 0.000 2.882 247 T HA 0.451 4.802 4.350 0.002 0.000 0.287 247 T C 0.918 175.530 174.700 -0.146 0.000 0.992 247 T CA 0.004 62.060 62.100 -0.073 0.000 1.076 247 T CB 1.289 70.103 68.868 -0.091 0.000 0.961 247 T HN 0.650 nan 8.240 nan 0.000 0.490 248 A N 2.536 125.172 122.820 -0.307 0.000 2.169 248 A HA 0.440 4.761 4.320 0.002 0.000 0.212 248 A C 1.881 179.159 177.584 -0.510 0.000 1.153 248 A CA 0.931 52.657 52.037 -0.517 0.000 0.756 248 A CB -0.898 17.457 19.000 -1.075 0.000 0.813 248 A HN 1.843 nan 8.150 nan 0.000 0.471 249 G N -1.852 106.737 108.800 -0.351 0.000 2.179 249 G HA2 -0.262 3.699 3.960 0.002 0.000 0.260 249 G HA3 -0.262 3.699 3.960 0.002 0.000 0.260 249 G C 0.078 174.955 174.900 -0.038 0.000 0.977 249 G CA 0.627 45.636 45.100 -0.152 0.000 0.641 249 G HN 1.332 nan 8.290 nan 0.000 0.533 250 F N -0.810 119.144 119.950 0.006 0.000 2.640 250 F HA 0.865 5.393 4.527 0.002 0.000 0.324 250 F C 0.034 175.843 175.800 0.016 0.000 1.077 250 F CA -1.748 56.257 58.000 0.009 0.000 0.965 250 F CB 1.066 40.073 39.000 0.012 0.000 1.351 250 F HN 0.584 nan 8.300 nan 0.000 0.487 251 V N -0.373 119.759 119.914 0.363 0.000 2.732 251 V HA 0.863 4.985 4.120 0.002 0.000 0.310 251 V C -0.819 175.454 176.094 0.298 0.000 1.053 251 V CA -0.739 61.705 62.300 0.240 0.000 0.957 251 V CB 1.579 33.473 31.823 0.118 0.000 1.018 251 V HN 0.875 nan 8.190 nan 0.000 0.452 252 K N 2.542 123.102 120.400 0.267 0.000 2.575 252 K HA 0.584 4.905 4.320 0.002 0.000 0.279 252 K C -3.114 173.672 176.600 0.310 0.000 0.969 252 K CA -1.720 54.716 56.287 0.248 0.000 0.868 252 K CB 2.398 35.053 32.500 0.258 0.000 1.457 252 K HN 0.437 nan 8.250 nan 0.000 0.426 253 P HA 0.167 nan 4.420 nan 0.000 0.274 253 P C 0.613 178.022 177.300 0.182 0.000 1.246 253 P CA -0.408 62.875 63.100 0.305 0.000 0.795 253 P CB 0.351 32.156 31.700 0.174 0.000 1.006 254 F N 1.466 121.273 119.950 -0.238 0.000 2.043 254 F HA -0.297 4.232 4.527 0.002 0.000 0.297 254 F C 2.053 177.706 175.800 -0.246 0.000 1.118 254 F CA 2.467 60.102 58.000 -0.609 0.000 1.202 254 F CB -1.246 37.228 39.000 -0.877 0.000 0.965 254 F HN 0.211 nan 8.300 nan 0.000 0.482 255 T N 0.192 114.675 114.554 -0.118 0.000 2.699 255 T HA -0.239 4.112 4.350 0.002 0.000 0.268 255 T C 1.707 176.291 174.700 -0.192 0.000 1.036 255 T CA 1.968 63.969 62.100 -0.166 0.000 1.147 255 T CB -0.407 68.464 68.868 0.006 0.000 0.862 255 T HN 0.458 nan 8.240 nan 0.000 0.446 256 E N 0.938 121.081 120.200 -0.096 0.000 2.107 256 E HA 0.035 4.386 4.350 0.002 0.000 0.191 256 E C 2.592 179.157 176.600 -0.058 0.000 0.982 256 E CA 0.820 57.193 56.400 -0.045 0.000 0.809 256 E CB -0.201 29.512 29.700 0.021 0.000 0.756 256 E HN 0.483 nan 8.360 nan 0.000 0.459 257 A N 1.483 124.247 122.820 -0.093 0.000 1.902 257 A HA -0.270 4.051 4.320 0.002 0.000 0.217 257 A C 2.165 179.625 177.584 -0.206 0.000 1.181 257 A CA 1.612 53.602 52.037 -0.079 0.000 0.623 257 A CB -0.524 18.461 19.000 -0.025 0.000 0.818 257 A HN 0.216 nan 8.150 nan 0.000 0.443 258 Q N -0.970 118.567 119.800 -0.439 0.000 2.084 258 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 258 Q C 1.977 177.842 176.000 -0.225 0.000 0.978 258 Q CA 1.735 57.269 55.803 -0.448 0.000 0.844 258 Q CB -0.227 28.066 28.738 -0.742 0.000 0.898 258 Q HN 0.520 nan 8.270 nan 0.000 0.426 259 L N 0.501 121.622 121.223 -0.170 0.000 2.056 259 L HA -0.135 4.206 4.340 0.002 0.000 0.207 259 L C 2.047 178.893 176.870 -0.039 0.000 1.078 259 L CA 1.450 56.240 54.840 -0.083 0.000 0.749 259 L CB -0.419 41.606 42.059 -0.056 0.000 0.901 259 L HN 0.302 nan 8.230 nan 0.000 0.433 260 L N -1.656 119.555 121.223 -0.020 0.000 2.012 260 L HA -0.313 4.028 4.340 0.002 0.000 0.210 260 L C 2.598 179.485 176.870 0.028 0.000 1.073 260 L CA 1.623 56.484 54.840 0.034 0.000 0.748 260 L CB -0.780 41.328 42.059 0.083 0.000 0.891 260 L HN 0.385 nan 8.230 nan 0.000 0.431 261 c N -0.608 117.975 118.600 -0.028 0.000 2.453 261 c HA -0.158 4.413 4.570 0.002 0.000 0.277 261 c C 3.091 177.152 174.090 -0.047 0.000 1.262 261 c CA 1.419 57.710 56.329 -0.062 0.000 1.718 261 c CB -1.135 41.285 42.510 -0.149 0.000 2.031 261 c HN 0.679 nan 8.230 nan 0.000 0.480 262 T N -0.305 114.217 114.554 -0.053 0.000 2.746 262 T HA -0.239 4.113 4.350 0.002 0.000 0.267 262 T C 1.566 176.274 174.700 0.013 0.000 1.039 262 T CA 1.504 63.586 62.100 -0.030 0.000 1.142 262 T CB -0.551 68.294 68.868 -0.039 0.000 0.866 262 T HN 0.663 nan 8.240 nan 0.000 0.444 263 Q N 0.994 120.807 119.800 0.022 0.000 2.291 263 Q HA 0.223 4.564 4.340 0.002 0.000 0.205 263 Q C 2.427 178.471 176.000 0.074 0.000 0.970 263 Q CA 1.022 56.849 55.803 0.040 0.000 0.876 263 Q CB -0.270 28.489 28.738 0.034 0.000 0.935 263 Q HN 0.746 nan 8.270 nan 0.000 0.455 264 A N 0.059 122.947 122.820 0.114 0.000 2.251 264 A HA 0.316 4.637 4.320 0.002 0.000 0.209 264 A C 1.443 179.190 177.584 0.272 0.000 1.187 264 A CA 0.719 52.876 52.037 0.199 0.000 0.823 264 A CB -0.132 19.053 19.000 0.309 0.000 0.846 264 A HN 0.426 nan 8.150 nan 0.000 0.486 265 G N -2.550 106.357 108.800 0.178 0.000 2.141 265 G HA2 0.033 3.995 3.960 0.002 0.000 0.242 265 G HA3 0.033 3.995 3.960 0.002 0.000 0.242 265 G C 0.672 175.673 174.900 0.168 0.000 0.982 265 G CA 0.390 45.591 45.100 0.168 0.000 0.662 265 G HN 1.444 nan 8.290 nan 0.000 0.527 266 G N -0.969 107.852 108.800 0.034 0.000 3.247 266 G HA2 0.898 4.860 3.960 0.002 0.000 0.199 266 G HA3 0.898 4.860 3.960 0.002 0.000 0.199 266 G C -0.432 174.317 174.900 -0.251 0.000 1.172 266 G CA 0.482 45.408 45.100 -0.290 0.000 0.844 266 G HN 1.308 nan 8.290 nan 0.000 0.619 267 Q N -1.447 118.149 119.800 -0.341 0.000 2.630 267 Q HA 0.573 4.914 4.340 0.002 0.000 0.295 267 Q C -1.252 174.634 176.000 -0.191 0.000 0.944 267 Q CA -0.951 54.735 55.803 -0.195 0.000 0.766 267 Q CB 1.388 30.060 28.738 -0.110 0.000 1.471 267 Q HN 0.409 nan 8.270 nan 0.000 0.416 268 L N 1.523 122.679 121.223 -0.113 0.000 2.483 268 L HA 0.307 4.648 4.340 0.002 0.000 0.275 268 L C 0.478 177.351 176.870 0.004 0.000 1.220 268 L CA 0.023 54.825 54.840 -0.063 0.000 0.833 268 L CB 0.408 42.443 42.059 -0.040 0.000 1.102 268 L HN 0.890 nan 8.230 nan 0.000 0.490 269 A N 2.510 125.358 122.820 0.047 0.000 2.580 269 A HA 0.116 4.438 4.320 0.002 0.000 0.244 269 A C 0.343 178.006 177.584 0.131 0.000 1.045 269 A CA 0.293 52.429 52.037 0.164 0.000 0.761 269 A CB -0.183 18.797 19.000 -0.034 0.000 0.962 269 A HN 0.646 nan 8.150 nan 0.000 0.512 270 S N 5.297 121.147 115.700 0.251 0.000 2.112 270 S HA 0.336 4.807 4.470 0.002 0.000 0.151 270 S C -2.712 172.056 174.600 0.280 0.000 1.723 270 S CA -0.826 57.500 58.200 0.210 0.000 1.263 270 S CB 0.701 63.998 63.200 0.162 0.000 1.194 270 S HN 0.726 nan 8.310 nan 0.000 0.419 271 P HA 0.139 nan 4.420 nan 0.000 0.262 271 P C -0.239 177.283 177.300 0.369 0.000 1.199 271 P CA -0.037 63.273 63.100 0.350 0.000 0.763 271 P CB 0.630 32.528 31.700 0.329 0.000 0.790 272 R N 1.397 121.993 120.500 0.160 0.000 2.509 272 R HA 0.226 4.567 4.340 0.002 0.000 0.300 272 R C 0.405 176.611 176.300 -0.157 0.000 0.985 272 R CA -0.023 56.154 56.100 0.127 0.000 1.092 272 R CB 0.400 30.726 30.300 0.044 0.000 1.237 272 R HN 0.663 nan 8.270 nan 0.000 0.546 273 S N -2.687 112.652 115.700 -0.602 0.000 2.595 273 S HA 0.423 4.894 4.470 0.002 0.000 0.270 273 S C 0.464 174.466 174.600 -0.998 0.000 1.145 273 S CA -0.454 57.251 58.200 -0.825 0.000 0.825 273 S CB 1.235 64.260 63.200 -0.292 0.000 1.107 273 S HN -0.041 nan 8.310 nan 0.000 0.461 274 A N 1.188 123.618 122.820 -0.649 0.000 1.940 274 A HA 0.237 4.558 4.320 0.002 0.000 0.219 274 A C 2.316 179.822 177.584 -0.130 0.000 1.176 274 A CA 2.320 54.208 52.037 -0.248 0.000 0.631 274 A CB -1.636 17.339 19.000 -0.041 0.000 0.814 274 A HN 1.675 nan 8.150 nan 0.000 0.446 275 A N -0.116 122.634 122.820 -0.117 0.000 1.877 275 A HA -0.190 4.131 4.320 0.002 0.000 0.216 275 A C 1.946 179.535 177.584 0.008 0.000 1.186 275 A CA 1.641 53.655 52.037 -0.039 0.000 0.620 275 A CB -0.575 18.405 19.000 -0.033 0.000 0.822 275 A HN 0.636 nan 8.150 nan 0.000 0.443 276 E N -0.633 119.568 120.200 0.001 0.000 2.077 276 E HA -0.216 4.135 4.350 0.002 0.000 0.193 276 E C 1.975 178.668 176.600 0.154 0.000 0.989 276 E CA 1.234 57.738 56.400 0.173 0.000 0.800 276 E CB -0.270 29.545 29.700 0.192 0.000 0.746 276 E HN 0.677 nan 8.360 nan 0.000 0.452 277 N N 0.749 119.475 118.700 0.044 0.000 2.120 277 N HA -0.158 4.583 4.740 0.002 0.000 0.188 277 N C 1.701 177.238 175.510 0.045 0.000 1.024 277 N CA 1.509 54.617 53.050 0.096 0.000 0.852 277 N CB -0.087 38.534 38.487 0.224 0.000 1.003 277 N HN 0.149 nan 8.380 nan 0.000 0.424 278 A N 0.140 122.984 122.820 0.041 0.000 1.933 278 A HA 0.027 4.348 4.320 0.002 0.000 0.218 278 A C 2.285 179.885 177.584 0.028 0.000 1.175 278 A CA 1.800 53.857 52.037 0.034 0.000 0.628 278 A CB -1.111 17.907 19.000 0.030 0.000 0.814 278 A HN 0.422 nan 8.150 nan 0.000 0.444 279 A N -0.442 122.414 122.820 0.059 0.000 1.873 279 A HA -0.016 4.305 4.320 0.002 0.000 0.215 279 A C 2.132 179.714 177.584 -0.003 0.000 1.186 279 A CA 1.700 53.795 52.037 0.096 0.000 0.616 279 A CB -0.643 18.503 19.000 0.243 0.000 0.823 279 A HN 0.713 nan 8.150 nan 0.000 0.442 280 L N -0.063 121.032 121.223 -0.213 0.000 2.046 280 L HA -0.201 4.140 4.340 0.002 0.000 0.208 280 L C 2.513 179.252 176.870 -0.219 0.000 1.077 280 L CA 2.661 57.197 54.840 -0.507 0.000 0.747 280 L CB -0.762 40.800 42.059 -0.828 0.000 0.896 280 L HN 0.615 nan 8.230 nan 0.000 0.432 281 Q N -1.295 118.440 119.800 -0.108 0.000 2.135 281 Q HA -0.267 4.074 4.340 0.002 0.000 0.204 281 Q C 2.147 178.132 176.000 -0.026 0.000 0.981 281 Q CA 1.712 57.492 55.803 -0.038 0.000 0.856 281 Q CB -0.097 28.648 28.738 0.012 0.000 0.902 281 Q HN 0.594 nan 8.270 nan 0.000 0.425 282 Q N 0.195 119.984 119.800 -0.019 0.000 2.096 282 Q HA -0.165 4.176 4.340 0.002 0.000 0.204 282 Q C 2.219 178.212 176.000 -0.012 0.000 0.982 282 Q CA 1.274 57.076 55.803 -0.002 0.000 0.850 282 Q CB -0.237 28.511 28.738 0.017 0.000 0.901 282 Q HN 0.486 nan 8.270 nan 0.000 0.422 283 L N -0.348 120.855 121.223 -0.033 0.000 2.056 283 L HA -0.149 4.193 4.340 0.002 0.000 0.207 283 L C 2.460 179.302 176.870 -0.047 0.000 1.078 283 L CA 0.623 55.439 54.840 -0.040 0.000 0.749 283 L CB -0.489 41.537 42.059 -0.054 0.000 0.901 283 L HN 0.023 nan 8.230 nan 0.000 0.433 284 V N -0.678 119.202 119.914 -0.056 0.000 2.295 284 V HA -0.250 3.871 4.120 0.002 0.000 0.246 284 V C 2.430 178.515 176.094 -0.015 0.000 1.049 284 V CA 1.525 63.800 62.300 -0.041 0.000 1.024 284 V CB -0.289 31.511 31.823 -0.038 0.000 0.648 284 V HN 0.187 nan 8.190 nan 0.000 0.447 285 V N 0.280 120.190 119.914 -0.006 0.000 2.343 285 V HA -0.256 3.865 4.120 0.002 0.000 0.247 285 V C 2.721 178.814 176.094 -0.001 0.000 1.051 285 V CA 2.024 64.326 62.300 0.004 0.000 1.036 285 V CB -1.120 30.709 31.823 0.009 0.000 0.654 285 V HN 0.562 nan 8.190 nan 0.000 0.451 286 A N -0.332 122.484 122.820 -0.007 0.000 1.908 286 A HA -0.191 4.130 4.320 0.002 0.000 0.218 286 A C 2.129 179.703 177.584 -0.016 0.000 1.181 286 A CA 1.649 53.681 52.037 -0.009 0.000 0.627 286 A CB -0.298 18.693 19.000 -0.014 0.000 0.818 286 A HN 0.440 nan 8.150 nan 0.000 0.445 287 K N -1.008 119.379 120.400 -0.022 0.000 2.393 287 K HA 0.033 4.354 4.320 0.002 0.000 0.193 287 K C 0.408 177.001 176.600 -0.012 0.000 1.026 287 K CA 0.455 56.729 56.287 -0.023 0.000 1.064 287 K CB -0.477 32.003 32.500 -0.034 0.000 0.833 287 K HN 0.531 nan 8.250 nan 0.000 0.521 288 N N 2.256 120.952 118.700 -0.007 0.000 2.727 288 N HA -0.178 4.563 4.740 0.002 0.000 0.249 288 N C -1.417 174.094 175.510 0.001 0.000 1.048 288 N CA 0.620 53.670 53.050 -0.000 0.000 0.714 288 N CB -0.526 37.961 38.487 0.000 0.000 0.959 288 N HN 0.097 nan 8.380 nan 0.000 0.544 289 E N -0.561 119.637 120.200 -0.004 0.000 2.274 289 E HA 0.507 4.858 4.350 0.002 0.000 0.269 289 E C -0.374 176.215 176.600 -0.018 0.000 0.891 289 E CA -0.387 56.008 56.400 -0.009 0.000 0.784 289 E CB 1.356 31.046 29.700 -0.017 0.000 1.225 289 E HN 0.386 nan 8.360 nan 0.000 0.412 290 A N 2.110 124.929 122.820 -0.002 0.000 2.483 290 A HA 0.534 4.855 4.320 0.002 0.000 0.238 290 A C 0.073 177.577 177.584 -0.132 0.000 1.070 290 A CA 0.428 52.451 52.037 -0.022 0.000 0.770 290 A CB 0.316 19.346 19.000 0.049 0.000 1.008 290 A HN 0.575 nan 8.150 nan 0.000 0.497 291 A N 1.257 123.977 122.820 -0.167 0.000 2.356 291 A HA 0.757 5.078 4.320 0.002 0.000 0.323 291 A C -0.671 176.801 177.584 -0.188 0.000 1.119 291 A CA -0.562 51.370 52.037 -0.176 0.000 0.790 291 A CB 0.524 19.449 19.000 -0.126 0.000 1.273 291 A HN 0.647 nan 8.150 nan 0.000 0.452 292 F N 0.666 120.578 119.950 -0.065 0.000 2.389 292 F HA 0.478 5.006 4.527 0.002 0.000 0.337 292 F C 0.608 176.353 175.800 -0.092 0.000 1.112 292 F CA -0.115 57.864 58.000 -0.035 0.000 1.192 292 F CB 0.765 39.829 39.000 0.106 0.000 1.185 292 F HN 0.358 nan 8.300 nan 0.000 0.552 293 L N 1.178 122.475 121.223 0.123 0.000 2.397 293 L HA 0.339 4.681 4.340 0.002 0.000 0.266 293 L C 1.202 178.137 176.870 0.107 0.000 1.040 293 L CA -0.453 54.349 54.840 -0.063 0.000 0.800 293 L CB 1.456 43.276 42.059 -0.399 0.000 1.324 293 L HN 0.677 nan 8.230 nan 0.000 0.469 294 S N -0.811 114.940 115.700 0.084 0.000 2.501 294 S HA 0.093 4.565 4.470 0.002 0.000 0.220 294 S C 0.577 175.300 174.600 0.206 0.000 0.997 294 S CA -0.116 58.201 58.200 0.194 0.000 0.919 294 S CB -0.083 63.202 63.200 0.142 0.000 0.778 294 S HN 0.412 nan 8.310 nan 0.000 0.523 295 M N 2.966 122.610 119.600 0.073 0.000 2.233 295 M HA 0.472 4.953 4.480 0.002 0.000 0.350 295 M C 0.349 176.704 176.300 0.092 0.000 1.176 295 M CA 0.325 55.657 55.300 0.053 0.000 1.150 295 M CB 1.166 33.736 32.600 -0.050 0.000 1.530 295 M HN 0.393 nan 8.290 nan 0.000 0.459 296 T N -2.414 112.180 114.554 0.066 0.000 2.843 296 T HA 0.603 4.954 4.350 0.002 0.000 0.302 296 T C -0.974 173.517 174.700 -0.349 0.000 1.232 296 T CA -0.938 61.109 62.100 -0.089 0.000 1.009 296 T CB 1.608 70.297 68.868 -0.298 0.000 1.254 296 T HN 0.758 nan 8.240 nan 0.000 0.504 297 D N 0.180 120.130 120.400 -0.751 0.000 2.788 297 D HA 0.239 4.880 4.640 0.002 0.000 0.289 297 D C 0.844 176.886 176.300 -0.431 0.000 1.340 297 D CA -0.490 53.045 54.000 -0.775 0.000 0.831 297 D CB 0.118 40.076 40.800 -1.403 0.000 1.103 297 D HN 0.349 nan 8.370 nan 0.000 0.476 298 S N 0.440 115.959 115.700 -0.302 0.000 2.402 298 S HA -0.137 4.335 4.470 0.002 0.000 0.229 298 S C 1.665 176.179 174.600 -0.143 0.000 1.021 298 S CA 0.857 58.939 58.200 -0.198 0.000 0.974 298 S CB 0.202 63.306 63.200 -0.159 0.000 0.800 298 S HN 0.413 nan 8.310 nan 0.000 0.484 299 K N 0.637 120.957 120.400 -0.132 0.000 2.021 299 K HA 0.007 4.328 4.320 0.002 0.000 0.205 299 K C -0.264 176.280 176.600 -0.095 0.000 1.047 299 K CA 1.010 57.243 56.287 -0.090 0.000 0.943 299 K CB 0.158 32.619 32.500 -0.065 0.000 0.725 299 K HN 0.157 nan 8.250 nan 0.000 0.439 300 T N 1.702 116.183 114.554 -0.122 0.000 2.892 300 T HA 0.102 4.453 4.350 0.002 0.000 0.311 300 T C -1.395 173.210 174.700 -0.157 0.000 1.033 300 T CA -0.622 61.412 62.100 -0.110 0.000 0.991 300 T CB 1.510 70.332 68.868 -0.078 0.000 0.981 300 T HN 0.132 nan 8.240 nan 0.000 0.457 301 E N 1.991 122.105 120.200 -0.143 0.000 2.608 301 E HA 0.283 4.634 4.350 0.002 0.000 0.259 301 E C 1.405 177.921 176.600 -0.140 0.000 0.951 301 E CA 1.682 57.985 56.400 -0.161 0.000 0.945 301 E CB -0.259 29.378 29.700 -0.105 0.000 0.916 301 E HN 0.909 nan 8.360 nan 0.000 0.477 302 G N 4.066 112.765 108.800 -0.168 0.000 2.176 302 G HA2 -0.335 3.627 3.960 0.002 0.000 0.253 302 G HA3 -0.335 3.627 3.960 0.002 0.000 0.253 302 G C 0.228 175.117 174.900 -0.019 0.000 0.979 302 G CA 0.482 45.545 45.100 -0.061 0.000 0.641 302 G HN 0.601 nan 8.290 nan 0.000 0.530 303 K N 0.374 120.698 120.400 -0.126 0.000 2.572 303 K HA 0.619 4.940 4.320 0.002 0.000 0.244 303 K C -0.736 175.791 176.600 -0.122 0.000 0.965 303 K CA -0.931 55.335 56.287 -0.035 0.000 0.943 303 K CB 0.230 32.708 32.500 -0.038 0.000 1.154 303 K HN -0.035 nan 8.250 nan 0.000 0.447 304 F N 2.106 122.078 119.950 0.037 0.000 2.396 304 F HA 0.257 4.785 4.527 0.002 0.000 0.343 304 F C 1.058 176.824 175.800 -0.057 0.000 1.104 304 F CA 0.153 58.170 58.000 0.027 0.000 1.161 304 F CB 1.593 40.689 39.000 0.160 0.000 1.146 304 F HN 0.444 nan 8.300 nan 0.000 0.522 305 T N -0.396 114.169 114.554 0.019 0.000 2.883 305 T HA 0.581 4.932 4.350 0.002 0.000 0.296 305 T C -0.890 173.744 174.700 -0.109 0.000 1.117 305 T CA -0.894 61.159 62.100 -0.078 0.000 1.006 305 T CB 1.063 69.930 68.868 -0.003 0.000 1.191 305 T HN 0.241 nan 8.240 nan 0.000 0.508 306 Y N 0.913 121.273 120.300 0.101 0.000 2.295 306 Y HA 0.344 4.895 4.550 0.002 0.000 0.331 306 Y C -1.311 174.628 175.900 0.064 0.000 1.311 306 Y CA -1.849 56.300 58.100 0.082 0.000 1.430 306 Y CB -0.059 38.445 38.460 0.073 0.000 1.339 306 Y HN 0.446 nan 8.280 nan 0.000 0.552 307 P HA -0.188 nan 4.420 nan 0.000 0.218 307 P C 1.319 178.686 177.300 0.112 0.000 1.146 307 P CA 2.433 65.617 63.100 0.139 0.000 0.813 307 P CB -0.055 31.708 31.700 0.105 0.000 0.778 308 T N -5.623 109.011 114.554 0.134 0.000 2.904 308 T HA 0.147 4.498 4.350 0.002 0.000 0.267 308 T C 1.701 176.459 174.700 0.095 0.000 1.059 308 T CA 1.348 63.506 62.100 0.097 0.000 1.137 308 T CB -0.658 68.263 68.868 0.087 0.000 0.879 308 T HN 0.234 nan 8.240 nan 0.000 0.467 309 G N 1.510 110.385 108.800 0.125 0.000 2.336 309 G HA2 -0.160 3.801 3.960 0.002 0.000 0.194 309 G HA3 -0.160 3.801 3.960 0.002 0.000 0.194 309 G C -0.059 174.906 174.900 0.108 0.000 0.999 309 G CA -0.029 45.126 45.100 0.090 0.000 0.669 309 G HN 0.961 nan 8.290 nan 0.000 0.482 310 E N 1.649 121.951 120.200 0.170 0.000 2.404 310 E HA 0.623 4.974 4.350 0.002 0.000 0.261 310 E C 0.373 177.089 176.600 0.193 0.000 1.074 310 E CA 0.144 56.658 56.400 0.190 0.000 0.917 310 E CB 0.783 30.620 29.700 0.229 0.000 0.965 310 E HN 0.137 nan 8.360 nan 0.000 0.433 311 S N 1.336 117.123 115.700 0.144 0.000 2.608 311 S HA 0.156 4.627 4.470 0.002 0.000 0.261 311 S C 0.416 175.077 174.600 0.103 0.000 1.314 311 S CA -0.758 57.495 58.200 0.088 0.000 0.992 311 S CB 0.251 63.508 63.200 0.095 0.000 0.935 311 S HN 0.369 nan 8.310 nan 0.000 0.564 312 L N 1.875 123.096 121.223 -0.003 0.000 2.490 312 L HA 0.087 4.429 4.340 0.002 0.000 0.274 312 L C 1.259 178.280 176.870 0.251 0.000 1.201 312 L CA -0.334 54.523 54.840 0.029 0.000 0.869 312 L CB 0.208 42.294 42.059 0.045 0.000 1.123 312 L HN 0.632 nan 8.230 nan 0.000 0.484 313 V N 0.596 120.766 119.914 0.426 0.000 3.621 313 V HA 0.220 4.342 4.120 0.002 0.000 0.285 313 V C -0.202 176.082 176.094 0.317 0.000 1.346 313 V CA -0.015 62.472 62.300 0.312 0.000 1.104 313 V CB -0.565 31.424 31.823 0.276 0.000 0.913 313 V HN 0.717 nan 8.190 nan 0.000 0.432 314 Y N 0.524 120.930 120.300 0.176 0.000 2.604 314 Y HA 0.663 5.214 4.550 0.002 0.000 0.331 314 Y C -0.941 174.922 175.900 -0.061 0.000 1.158 314 Y CA -0.135 58.000 58.100 0.058 0.000 1.056 314 Y CB 1.684 40.199 38.460 0.092 0.000 1.330 314 Y HN 0.249 nan 8.280 nan 0.000 0.457 315 S N 3.072 117.932 115.700 -1.399 0.000 2.547 315 S HA 0.495 4.966 4.470 0.002 0.000 0.270 315 S C -1.776 171.567 174.600 -2.095 0.000 1.150 315 S CA -0.880 56.219 58.200 -1.835 0.000 0.850 315 S CB 1.812 64.444 63.200 -0.946 0.000 1.118 315 S HN 0.747 nan 8.310 nan 0.000 0.461 316 N N 0.372 117.532 118.700 -2.568 0.000 2.646 316 N HA 0.315 5.056 4.740 0.002 0.000 0.296 316 N C -1.738 173.141 175.510 -1.052 0.000 1.886 316 N CA -0.454 51.694 53.050 -1.503 0.000 0.855 316 N CB 0.153 37.928 38.487 -1.187 0.000 1.336 316 N HN 0.723 nan 8.380 nan 0.000 0.496 317 W N 1.710 122.640 121.300 -0.616 0.000 2.223 317 W HA 0.395 5.057 4.660 0.002 0.000 0.334 317 W C 1.138 177.578 176.519 -0.132 0.000 1.334 317 W CA -0.706 56.490 57.345 -0.249 0.000 1.246 317 W CB 0.510 29.855 29.460 -0.191 0.000 1.184 317 W HN 0.200 nan 8.180 nan 0.000 0.563 318 A N 5.112 128.096 122.820 0.274 0.000 2.366 318 A HA 0.356 4.677 4.320 0.002 0.000 0.249 318 A C -2.186 175.489 177.584 0.152 0.000 1.084 318 A CA -1.312 50.852 52.037 0.212 0.000 0.794 318 A CB -0.481 18.719 19.000 0.332 0.000 1.034 318 A HN 0.425 nan 8.150 nan 0.000 0.491 319 P HA 0.205 nan 4.420 nan 0.000 0.262 319 P C 1.003 178.327 177.300 0.039 0.000 1.182 319 P CA 2.061 65.192 63.100 0.050 0.000 0.761 319 P CB 0.438 32.159 31.700 0.035 0.000 0.795 320 G N 1.565 110.366 108.800 0.001 0.000 2.234 320 G HA2 -0.201 3.760 3.960 0.002 0.000 0.260 320 G HA3 -0.201 3.760 3.960 0.002 0.000 0.260 320 G C 0.124 174.985 174.900 -0.066 0.000 0.987 320 G CA -0.208 44.877 45.100 -0.025 0.000 0.625 320 G HN 0.522 nan 8.290 nan 0.000 0.532 321 E N 1.478 121.640 120.200 -0.063 0.000 2.248 321 E HA 0.494 4.845 4.350 0.002 0.000 0.272 321 E C -2.284 173.956 176.600 -0.600 0.000 1.008 321 E CA -1.869 54.424 56.400 -0.179 0.000 0.856 321 E CB 1.584 31.319 29.700 0.059 0.000 1.120 321 E HN 0.294 nan 8.360 nan 0.000 0.397 322 P HA 0.143 nan 4.420 nan 0.000 0.278 322 P C -0.046 177.076 177.300 -0.296 0.000 1.238 322 P CA -0.269 62.413 63.100 -0.697 0.000 0.794 322 P CB 0.704 31.807 31.700 -0.995 0.000 0.955 323 N N 0.445 119.066 118.700 -0.131 0.000 2.160 323 N HA -0.010 4.732 4.740 0.002 0.000 0.226 323 N C 0.012 175.508 175.510 -0.022 0.000 1.256 323 N CA -0.213 52.796 53.050 -0.068 0.000 0.890 323 N CB -0.762 37.701 38.487 -0.041 0.000 1.116 323 N HN 0.259 nan 8.380 nan 0.000 0.517 324 D N 1.065 121.468 120.400 0.005 0.000 2.704 324 D HA -0.251 4.390 4.640 0.002 0.000 0.232 324 D C -0.893 175.416 176.300 0.016 0.000 1.183 324 D CA 0.784 54.798 54.000 0.023 0.000 0.647 324 D CB -1.286 39.516 40.800 0.002 0.000 1.013 324 D HN 0.514 nan 8.370 nan 0.000 0.415 325 D N -0.533 119.883 120.400 0.026 0.000 2.533 325 D HA 0.338 4.979 4.640 0.002 0.000 0.236 325 D C 1.703 178.017 176.300 0.022 0.000 1.137 325 D CA 1.895 55.909 54.000 0.024 0.000 0.867 325 D CB 0.151 40.973 40.800 0.037 0.000 1.170 325 D HN 0.502 nan 8.370 nan 0.000 0.474 326 G N 2.511 111.320 108.800 0.015 0.000 2.175 326 G HA2 -0.223 3.739 3.960 0.002 0.000 0.265 326 G HA3 -0.223 3.739 3.960 0.002 0.000 0.265 326 G C 1.068 175.972 174.900 0.007 0.000 0.979 326 G CA 0.570 45.678 45.100 0.012 0.000 0.663 326 G HN 1.644 nan 8.290 nan 0.000 0.533 327 G N -1.236 107.566 108.800 0.003 0.000 2.179 327 G HA2 0.087 4.048 3.960 0.002 0.000 0.257 327 G HA3 0.087 4.048 3.960 0.002 0.000 0.257 327 G C 0.647 175.543 174.900 -0.006 0.000 1.010 327 G CA 1.570 46.667 45.100 -0.005 0.000 0.736 327 G HN 2.430 nan 8.290 nan 0.000 0.513 328 S N -1.418 114.284 115.700 0.004 0.000 2.701 328 S HA 0.500 4.972 4.470 0.002 0.000 0.228 328 S C -0.438 174.173 174.600 0.017 0.000 0.948 328 S CA -0.406 57.795 58.200 0.003 0.000 1.129 328 S CB 0.617 63.822 63.200 0.008 0.000 1.352 328 S HN 0.409 nan 8.310 nan 0.000 0.446 329 E N 1.082 121.298 120.200 0.027 0.000 2.331 329 E HA 0.302 4.653 4.350 0.002 0.000 0.243 329 E C -0.973 175.669 176.600 0.071 0.000 0.925 329 E CA -0.453 55.985 56.400 0.063 0.000 0.760 329 E CB 1.128 30.884 29.700 0.095 0.000 1.254 329 E HN 0.191 nan 8.360 nan 0.000 0.419 330 D N 0.873 121.274 120.400 0.002 0.000 2.398 330 D HA 0.096 4.737 4.640 0.002 0.000 0.210 330 D C 0.100 176.368 176.300 -0.054 0.000 1.094 330 D CA 0.114 54.065 54.000 -0.082 0.000 0.839 330 D CB 0.390 41.077 40.800 -0.189 0.000 0.963 330 D HN 0.247 nan 8.370 nan 0.000 0.506 331 c N -0.020 118.571 118.600 -0.015 0.000 2.423 331 c HA 0.736 5.307 4.570 0.002 0.000 0.378 331 c C 0.080 174.278 174.090 0.181 0.000 1.244 331 c CA -0.651 55.618 56.329 -0.100 0.000 1.978 331 c CB 2.087 44.373 42.510 -0.374 0.000 2.252 331 c HN -0.082 nan 8.230 nan 0.000 0.526 332 V N 1.495 121.494 119.914 0.141 0.000 2.638 332 V HA 0.486 4.608 4.120 0.002 0.000 0.306 332 V C -0.461 175.637 176.094 0.007 0.000 1.052 332 V CA -0.442 61.881 62.300 0.038 0.000 0.885 332 V CB 1.655 33.340 31.823 -0.230 0.000 0.999 332 V HN 0.994 nan 8.190 nan 0.000 0.424 333 E N 4.605 124.713 120.200 -0.154 0.000 2.244 333 E HA 0.762 5.114 4.350 0.002 0.000 0.266 333 E C -1.160 175.146 176.600 -0.491 0.000 0.914 333 E CA -0.840 55.375 56.400 -0.308 0.000 0.794 333 E CB 3.182 32.667 29.700 -0.359 0.000 1.210 333 E HN 0.627 nan 8.360 nan 0.000 0.414 334 I N 2.737 123.054 120.570 -0.422 0.000 2.404 334 I HA 0.367 4.538 4.170 0.002 0.000 0.293 334 I C -1.238 174.754 176.117 -0.207 0.000 0.992 334 I CA -0.957 60.146 61.300 -0.327 0.000 1.149 334 I CB 0.568 38.432 38.000 -0.226 0.000 1.315 334 I HN 0.517 nan 8.210 nan 0.000 0.446 335 F N 3.601 123.569 119.950 0.031 0.000 2.368 335 F HA 0.247 4.775 4.527 0.002 0.000 0.308 335 F C 2.084 177.887 175.800 0.004 0.000 1.198 335 F CA -0.482 57.524 58.000 0.010 0.000 1.130 335 F CB 0.476 39.493 39.000 0.028 0.000 1.300 335 F HN 0.573 nan 8.300 nan 0.000 0.537 336 T N -2.434 112.255 114.554 0.225 0.000 3.007 336 T HA -0.174 4.177 4.350 0.002 0.000 0.270 336 T C 1.045 175.804 174.700 0.098 0.000 1.107 336 T CA 1.238 63.402 62.100 0.106 0.000 1.118 336 T CB -0.661 68.241 68.868 0.057 0.000 0.889 336 T HN 0.561 nan 8.240 nan 0.000 0.506 337 N N 1.233 120.018 118.700 0.141 0.000 2.322 337 N HA 0.226 4.967 4.740 0.002 0.000 0.194 337 N C 1.557 177.140 175.510 0.122 0.000 1.126 337 N CA 0.565 53.679 53.050 0.107 0.000 0.845 337 N CB -0.409 38.132 38.487 0.090 0.000 0.976 337 N HN 0.593 nan 8.380 nan 0.000 0.475 338 G N -0.278 108.610 108.800 0.147 0.000 2.234 338 G HA2 -0.297 3.665 3.960 0.002 0.000 0.260 338 G HA3 -0.297 3.665 3.960 0.002 0.000 0.260 338 G C -0.015 174.993 174.900 0.179 0.000 0.987 338 G CA 0.348 45.531 45.100 0.139 0.000 0.625 338 G HN 0.386 nan 8.290 nan 0.000 0.532 339 K N -0.202 120.320 120.400 0.204 0.000 2.168 339 K HA 0.407 4.728 4.320 0.002 0.000 0.258 339 K C 0.065 176.799 176.600 0.223 0.000 1.010 339 K CA -0.390 56.001 56.287 0.174 0.000 0.929 339 K CB 0.527 33.171 32.500 0.240 0.000 0.998 339 K HN 0.231 nan 8.250 nan 0.000 0.479 340 W N 0.590 121.776 121.300 -0.190 0.000 2.516 340 W HA 0.343 5.005 4.660 0.002 0.000 0.343 340 W C 0.346 176.799 176.519 -0.111 0.000 1.094 340 W CA -0.757 56.381 57.345 -0.344 0.000 1.250 340 W CB 0.127 29.189 29.460 -0.664 0.000 1.308 340 W HN 0.519 nan 8.180 nan 0.000 0.588 341 N N 1.569 120.283 118.700 0.022 0.000 2.369 341 N HA 0.133 4.874 4.740 0.002 0.000 0.287 341 N C -1.444 174.169 175.510 0.173 0.000 1.067 341 N CA -0.470 52.665 53.050 0.140 0.000 0.888 341 N CB 1.219 39.692 38.487 -0.023 0.000 1.616 341 N HN 0.335 nan 8.380 nan 0.000 0.482 342 D N 1.421 121.966 120.400 0.241 0.000 2.382 342 D HA 0.325 4.967 4.640 0.002 0.000 0.245 342 D C -0.161 176.235 176.300 0.160 0.000 1.120 342 D CA 0.014 54.142 54.000 0.213 0.000 0.890 342 D CB 1.350 42.282 40.800 0.220 0.000 1.201 342 D HN 0.502 nan 8.370 nan 0.000 0.433 343 R N 0.552 121.158 120.500 0.177 0.000 2.774 343 R HA 0.624 4.965 4.340 0.002 0.000 0.272 343 R C -1.399 175.008 176.300 0.179 0.000 1.000 343 R CA -0.756 55.443 56.100 0.164 0.000 0.906 343 R CB 1.612 32.001 30.300 0.147 0.000 1.227 343 R HN 0.523 nan 8.270 nan 0.000 0.468 344 A N 1.899 124.808 122.820 0.148 0.000 2.548 344 A HA 0.106 4.427 4.320 0.002 0.000 0.247 344 A C 0.953 178.646 177.584 0.181 0.000 1.067 344 A CA -0.017 52.093 52.037 0.121 0.000 0.757 344 A CB -0.454 18.606 19.000 0.100 0.000 0.996 344 A HN 0.967 nan 8.150 nan 0.000 0.504 345 c N 2.402 121.043 118.600 0.068 0.000 2.422 345 c HA -0.046 4.525 4.570 0.002 0.000 0.286 345 c C 2.529 176.704 174.090 0.142 0.000 1.412 345 c CA 1.009 57.337 56.329 -0.001 0.000 1.786 345 c CB -1.444 40.962 42.510 -0.172 0.000 1.835 345 c HN 0.996 nan 8.230 nan 0.000 0.533 346 G N 0.020 108.908 108.800 0.145 0.000 2.572 346 G HA2 -0.020 3.941 3.960 0.002 0.000 0.216 346 G HA3 -0.020 3.941 3.960 0.002 0.000 0.216 346 G C 0.625 175.645 174.900 0.199 0.000 1.133 346 G CA 0.217 45.406 45.100 0.147 0.000 0.791 346 G HN 0.463 nan 8.290 nan 0.000 0.538 347 E N 0.662 121.021 120.200 0.264 0.000 2.392 347 E HA 0.219 4.570 4.350 0.002 0.000 0.259 347 E C -0.105 176.672 176.600 0.296 0.000 1.108 347 E CA 0.163 56.697 56.400 0.225 0.000 0.916 347 E CB 0.828 30.629 29.700 0.168 0.000 0.989 347 E HN 0.206 nan 8.360 nan 0.000 0.432 348 K N 2.472 122.965 120.400 0.154 0.000 2.211 348 K HA 0.394 4.715 4.320 0.002 0.000 0.275 348 K C 0.155 176.741 176.600 -0.023 0.000 1.024 348 K CA -0.632 55.745 56.287 0.149 0.000 0.887 348 K CB 1.245 33.812 32.500 0.112 0.000 1.084 348 K HN 0.121 nan 8.250 nan 0.000 0.463 349 R N 1.548 121.993 120.500 -0.092 0.000 2.836 349 R HA 0.336 4.677 4.340 0.002 0.000 0.269 349 R C -0.839 175.414 176.300 -0.078 0.000 1.010 349 R CA -1.361 54.562 56.100 -0.294 0.000 0.930 349 R CB 0.906 30.621 30.300 -0.974 0.000 1.218 349 R HN 0.436 nan 8.270 nan 0.000 0.473 350 L N 1.372 122.539 121.223 -0.092 0.000 2.578 350 L HA 0.030 4.371 4.340 0.002 0.000 0.279 350 L C -0.534 176.319 176.870 -0.030 0.000 1.227 350 L CA 0.440 55.250 54.840 -0.050 0.000 0.900 350 L CB 0.502 42.517 42.059 -0.074 0.000 1.144 350 L HN 0.268 nan 8.230 nan 0.000 0.496 351 V N 6.505 126.378 119.914 -0.068 0.000 2.408 351 V HA 0.355 4.476 4.120 0.002 0.000 0.267 351 V C -0.121 175.906 176.094 -0.112 0.000 1.047 351 V CA -0.405 61.852 62.300 -0.072 0.000 0.937 351 V CB 1.125 32.856 31.823 -0.152 0.000 0.999 351 V HN 0.543 nan 8.190 nan 0.000 0.472 352 V N 4.842 124.725 119.914 -0.053 0.000 2.525 352 V HA 0.423 4.544 4.120 0.002 0.000 0.299 352 V C -0.142 175.950 176.094 -0.004 0.000 1.034 352 V CA -0.474 61.805 62.300 -0.034 0.000 0.863 352 V CB 1.755 33.540 31.823 -0.063 0.000 0.999 352 V HN 0.964 nan 8.190 nan 0.000 0.423 353 c N 3.633 122.238 118.600 0.009 0.000 2.401 353 c HA 0.816 5.387 4.570 0.002 0.000 0.356 353 c C 0.149 174.165 174.090 -0.124 0.000 1.192 353 c CA -0.724 55.527 56.329 -0.131 0.000 2.028 353 c CB 1.345 43.679 42.510 -0.294 0.000 2.344 353 c HN 1.014 nan 8.230 nan 0.000 0.525 354 E N 0.279 120.252 120.200 -0.379 0.000 2.256 354 E HA 0.803 5.154 4.350 0.002 0.000 0.267 354 E C -1.678 174.506 176.600 -0.693 0.000 0.892 354 E CA -0.356 55.839 56.400 -0.342 0.000 0.775 354 E CB 1.430 30.998 29.700 -0.221 0.000 1.207 354 E HN 0.526 nan 8.360 nan 0.000 0.420 355 F N 0.000 119.884 119.950 -0.110 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.956 58.000 -0.073 0.000 1.383 355 F CB 0.000 38.977 39.000 -0.037 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574