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 3g83_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 -0.005 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 -0.005 0.000 0.593 207 L N 2.873 124.093 121.223 -0.004 0.000 2.083 207 L HA 0.245 4.586 4.340 0.002 0.000 0.209 207 L C 2.631 179.499 176.870 -0.004 0.000 1.083 207 L CA 1.940 56.778 54.840 -0.005 0.000 0.752 207 L CB -0.486 41.570 42.059 -0.004 0.000 0.899 207 L HN 0.437 nan 8.230 nan 0.000 0.433 208 R N -0.547 119.950 120.500 -0.004 0.000 2.148 208 R HA -0.182 4.159 4.340 0.002 0.000 0.227 208 R C 2.102 178.400 176.300 -0.004 0.000 1.103 208 R CA 1.615 57.713 56.100 -0.003 0.000 0.983 208 R CB -0.238 30.061 30.300 -0.003 0.000 0.874 208 R HN 0.599 nan 8.270 nan 0.000 0.451 209 Q N -0.042 119.755 119.800 -0.004 0.000 2.269 209 Q HA -0.092 4.249 4.340 0.002 0.000 0.201 209 Q C 1.735 177.732 176.000 -0.006 0.000 0.946 209 Q CA 0.848 56.648 55.803 -0.005 0.000 0.877 209 Q CB 0.247 28.982 28.738 -0.005 0.000 0.963 209 Q HN 0.473 nan 8.270 nan 0.000 0.472 210 Q N -0.643 119.154 119.800 -0.006 0.000 2.137 210 Q HA -0.076 4.265 4.340 0.002 0.000 0.198 210 Q C 2.124 178.121 176.000 -0.006 0.000 0.960 210 Q CA 1.186 56.985 55.803 -0.007 0.000 0.847 210 Q CB 0.281 29.015 28.738 -0.007 0.000 0.915 210 Q HN 0.207 nan 8.270 nan 0.000 0.448 211 V N 1.323 121.233 119.914 -0.005 0.000 2.343 211 V HA -0.269 3.853 4.120 0.002 0.000 0.247 211 V C 2.148 178.241 176.094 -0.003 0.000 1.051 211 V CA 2.000 64.297 62.300 -0.004 0.000 1.036 211 V CB -0.434 31.387 31.823 -0.004 0.000 0.654 211 V HN 0.407 nan 8.190 nan 0.000 0.451 212 E N 0.022 120.220 120.200 -0.003 0.000 2.110 212 E HA -0.216 4.135 4.350 0.002 0.000 0.193 212 E C 2.204 178.802 176.600 -0.002 0.000 0.988 212 E CA 1.306 57.705 56.400 -0.001 0.000 0.804 212 E CB -0.171 29.528 29.700 -0.002 0.000 0.745 212 E HN 0.592 nan 8.360 nan 0.000 0.458 213 A N 0.560 123.377 122.820 -0.005 0.000 1.929 213 A HA -0.109 4.212 4.320 0.002 0.000 0.216 213 A C 2.036 179.616 177.584 -0.006 0.000 1.176 213 A CA 0.731 52.763 52.037 -0.008 0.000 0.628 213 A CB -0.421 18.572 19.000 -0.012 0.000 0.816 213 A HN 0.313 nan 8.150 nan 0.000 0.444 214 L N -0.129 121.091 121.223 -0.005 0.000 2.093 214 L HA -0.170 4.171 4.340 0.002 0.000 0.208 214 L C 2.568 179.439 176.870 0.002 0.000 1.085 214 L CA 1.977 56.815 54.840 -0.004 0.000 0.755 214 L CB -0.707 41.348 42.059 -0.006 0.000 0.904 214 L HN 0.478 nan 8.230 nan 0.000 0.435 215 Q N -1.258 118.544 119.800 0.003 0.000 2.050 215 Q HA -0.164 4.177 4.340 0.002 0.000 0.202 215 Q C 2.116 178.127 176.000 0.018 0.000 0.980 215 Q CA 1.471 57.279 55.803 0.009 0.000 0.840 215 Q CB -0.566 28.176 28.738 0.007 0.000 0.898 215 Q HN 0.648 nan 8.270 nan 0.000 0.424 216 G N 0.563 109.372 108.800 0.016 0.000 2.440 216 G HA2 -0.300 3.661 3.960 0.002 0.000 0.218 216 G HA3 -0.300 3.661 3.960 0.002 0.000 0.218 216 G C 1.216 176.143 174.900 0.045 0.000 1.154 216 G CA 0.709 45.825 45.100 0.026 0.000 0.767 216 G HN 0.304 nan 8.290 nan 0.000 0.552 217 Q N -0.343 119.473 119.800 0.026 0.000 2.096 217 Q HA -0.078 4.263 4.340 0.002 0.000 0.204 217 Q C 2.865 178.907 176.000 0.071 0.000 0.982 217 Q CA 1.477 57.303 55.803 0.038 0.000 0.850 217 Q CB -0.231 28.512 28.738 0.009 0.000 0.901 217 Q HN 0.404 nan 8.270 nan 0.000 0.422 218 V N 0.945 120.883 119.914 0.042 0.000 2.358 218 V HA -0.237 3.884 4.120 0.002 0.000 0.246 218 V C 2.201 178.323 176.094 0.045 0.000 1.047 218 V CA 1.450 63.768 62.300 0.031 0.000 1.035 218 V CB -0.477 31.352 31.823 0.010 0.000 0.658 218 V HN 0.343 nan 8.190 nan 0.000 0.452 219 Q N -0.346 119.487 119.800 0.055 0.000 2.124 219 Q HA -0.230 4.111 4.340 0.002 0.000 0.202 219 Q C 2.151 178.195 176.000 0.073 0.000 0.977 219 Q CA 2.145 57.981 55.803 0.054 0.000 0.850 219 Q CB -0.693 28.075 28.738 0.050 0.000 0.901 219 Q HN 0.851 nan 8.270 nan 0.000 0.429 220 H N 0.395 119.473 119.070 0.014 0.000 2.357 220 H HA 0.016 4.573 4.556 0.001 0.000 0.301 220 H C 2.003 177.348 175.328 0.030 0.000 1.082 220 H CA 1.240 57.300 56.048 0.019 0.000 1.342 220 H CB -0.089 29.680 29.762 0.011 0.000 1.389 220 H HN 0.100 nan 8.280 nan 0.000 0.511 221 L N 0.051 121.326 121.223 0.086 0.000 2.046 221 L HA -0.205 4.136 4.340 0.002 0.000 0.208 221 L C 2.584 179.475 176.870 0.034 0.000 1.077 221 L CA 1.470 56.333 54.840 0.038 0.000 0.747 221 L CB -0.382 41.697 42.059 0.033 0.000 0.896 221 L HN 0.471 nan 8.230 nan 0.000 0.432 222 Q N -0.594 119.228 119.800 0.037 0.000 2.096 222 Q HA -0.232 4.109 4.340 0.002 0.000 0.204 222 Q C 2.375 178.422 176.000 0.077 0.000 0.982 222 Q CA 1.720 57.570 55.803 0.077 0.000 0.850 222 Q CB -0.262 28.506 28.738 0.051 0.000 0.901 222 Q HN 0.582 nan 8.270 nan 0.000 0.422 223 A N 1.014 123.831 122.820 -0.005 0.000 1.898 223 A HA -0.087 4.234 4.320 0.002 0.000 0.216 223 A C 2.286 179.838 177.584 -0.054 0.000 1.181 223 A CA 1.563 53.576 52.037 -0.041 0.000 0.620 223 A CB -0.717 18.230 19.000 -0.087 0.000 0.819 223 A HN 0.396 nan 8.150 nan 0.000 0.442 224 A N -1.424 121.329 122.820 -0.112 0.000 1.930 224 A HA 0.016 4.337 4.320 0.002 0.000 0.217 224 A C 2.014 179.648 177.584 0.084 0.000 1.175 224 A CA 1.521 53.517 52.037 -0.069 0.000 0.627 224 A CB -0.643 18.271 19.000 -0.143 0.000 0.815 224 A HN 0.646 nan 8.150 nan 0.000 0.443 225 F N 0.689 120.628 119.950 -0.018 0.000 2.146 225 F HA -0.077 4.451 4.527 0.001 0.000 0.298 225 F C 2.642 178.517 175.800 0.125 0.000 1.096 225 F CA 1.514 59.547 58.000 0.056 0.000 1.275 225 F CB -0.515 38.492 39.000 0.012 0.000 1.008 225 F HN 0.226 nan 8.300 nan 0.000 0.480 226 S N -0.296 115.404 115.700 -0.000 0.000 2.368 226 S HA -0.284 4.187 4.470 0.002 0.000 0.225 226 S C 2.196 176.722 174.600 -0.123 0.000 1.030 226 S CA 1.652 59.790 58.200 -0.104 0.000 0.999 226 S CB -0.615 62.578 63.200 -0.011 0.000 0.844 226 S HN 0.688 nan 8.310 nan 0.000 0.459 227 Q N -0.898 118.867 119.800 -0.058 0.000 2.084 227 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 227 Q C 2.005 177.969 176.000 -0.060 0.000 0.978 227 Q CA 1.874 57.645 55.803 -0.054 0.000 0.844 227 Q CB -0.411 28.311 28.738 -0.026 0.000 0.898 227 Q HN 0.843 nan 8.270 nan 0.000 0.426 228 Y N 0.920 121.126 120.300 -0.157 0.000 2.224 228 Y HA -0.161 4.390 4.550 0.001 0.000 0.289 228 Y C 1.811 177.586 175.900 -0.208 0.000 1.146 228 Y CA 1.711 59.723 58.100 -0.147 0.000 1.182 228 Y CB 0.010 38.409 38.460 -0.102 0.000 0.983 228 Y HN -0.026 nan 8.280 nan 0.000 0.524 229 K N 0.508 120.610 120.400 -0.497 0.000 2.057 229 K HA -0.178 4.143 4.320 0.002 0.000 0.207 229 K C 2.075 178.446 176.600 -0.381 0.000 1.049 229 K CA 1.892 57.840 56.287 -0.566 0.000 0.931 229 K CB -0.144 32.069 32.500 -0.477 0.000 0.714 229 K HN 0.359 nan 8.250 nan 0.000 0.440 230 K N 0.545 120.791 120.400 -0.257 0.000 2.057 230 K HA -0.123 4.199 4.320 0.002 0.000 0.207 230 K C 2.116 178.635 176.600 -0.135 0.000 1.049 230 K CA 1.316 57.508 56.287 -0.160 0.000 0.931 230 K CB -0.172 32.251 32.500 -0.127 0.000 0.714 230 K HN -0.053 nan 8.250 nan 0.000 0.440 231 V N 1.605 121.412 119.914 -0.178 0.000 2.295 231 V HA -0.253 3.868 4.120 0.002 0.000 0.246 231 V C 2.403 178.419 176.094 -0.131 0.000 1.049 231 V CA 2.167 64.399 62.300 -0.114 0.000 1.024 231 V CB -0.480 31.278 31.823 -0.108 0.000 0.648 231 V HN 0.378 nan 8.190 nan 0.000 0.447 232 E N 0.802 120.791 120.200 -0.352 0.000 2.058 232 E HA -0.212 4.139 4.350 0.002 0.000 0.194 232 E C 1.950 178.452 176.600 -0.164 0.000 0.997 232 E CA 1.708 57.914 56.400 -0.324 0.000 0.801 232 E CB -0.535 28.819 29.700 -0.576 0.000 0.746 232 E HN 0.572 nan 8.360 nan 0.000 0.450 233 L N -0.401 120.739 121.223 -0.138 0.000 2.291 233 L HA 0.032 4.373 4.340 0.002 0.000 0.214 233 L C 0.812 177.696 176.870 0.022 0.000 1.120 233 L CA -0.060 54.748 54.840 -0.054 0.000 0.799 233 L CB -0.261 41.771 42.059 -0.045 0.000 0.925 233 L HN 0.119 nan 8.230 nan 0.000 0.446 234 F N 3.024 122.915 119.950 -0.098 0.000 2.420 234 F HA 0.299 4.827 4.527 0.001 0.000 0.352 234 F C -1.639 174.128 175.800 -0.055 0.000 1.108 234 F CA -2.165 55.795 58.000 -0.066 0.000 1.162 234 F CB 0.894 39.855 39.000 -0.065 0.000 1.118 234 F HN -0.182 nan 8.300 nan 0.000 0.510 235 P HA 0.197 nan 4.420 nan 0.000 0.280 235 P C -0.532 176.602 177.300 -0.277 0.000 1.431 235 P CA 0.233 62.908 63.100 -0.708 0.000 1.058 235 P CB 0.446 31.563 31.700 -0.972 0.000 1.521 236 N N 0.043 118.634 118.700 -0.181 0.000 2.187 236 N HA 0.177 4.918 4.740 0.002 0.000 0.212 236 N C 0.799 176.288 175.510 -0.036 0.000 1.152 236 N CA 0.275 53.263 53.050 -0.104 0.000 0.872 236 N CB 1.239 39.666 38.487 -0.101 0.000 1.025 236 N HN 0.158 nan 8.380 nan 0.000 0.514 237 G N -0.333 108.457 108.800 -0.017 0.000 2.537 237 G HA2 0.614 4.576 3.960 0.002 0.000 0.308 237 G HA3 0.614 4.576 3.960 0.002 0.000 0.308 237 G C -0.975 173.961 174.900 0.060 0.000 1.237 237 G CA -0.181 44.940 45.100 0.035 0.000 0.968 237 G HN -0.164 nan 8.290 nan 0.000 0.481 238 Q N -0.256 119.612 119.800 0.113 0.000 2.289 238 Q HA 0.458 4.799 4.340 0.002 0.000 0.270 238 Q C -1.164 174.896 176.000 0.100 0.000 1.038 238 Q CA -0.596 55.279 55.803 0.121 0.000 0.812 238 Q CB 2.210 31.058 28.738 0.184 0.000 1.300 238 Q HN 0.536 nan 8.270 nan 0.000 0.427 239 S N 1.292 117.022 115.700 0.049 0.000 2.442 239 S HA 0.673 5.144 4.470 0.002 0.000 0.297 239 S C -1.116 173.492 174.600 0.014 0.000 1.131 239 S CA -0.490 57.714 58.200 0.007 0.000 1.092 239 S CB 0.944 64.139 63.200 -0.009 0.000 0.998 239 S HN 0.385 nan 8.310 nan 0.000 0.478 240 V N 6.419 126.319 119.914 -0.023 0.000 2.567 240 V HA 0.686 4.807 4.120 0.002 0.000 0.298 240 V C 0.635 176.702 176.094 -0.044 0.000 1.047 240 V CA 0.739 63.034 62.300 -0.010 0.000 0.880 240 V CB 0.473 32.322 31.823 0.044 0.000 1.009 240 V HN 1.401 nan 8.190 nan 0.000 0.429 241 G N 6.181 114.966 108.800 -0.026 0.000 2.611 241 G HA2 -0.312 3.650 3.960 0.002 0.000 0.301 241 G HA3 -0.312 3.650 3.960 0.002 0.000 0.301 241 G C 0.452 175.331 174.900 -0.034 0.000 1.233 241 G CA 0.892 45.974 45.100 -0.030 0.000 0.993 241 G HN 0.898 nan 8.290 nan 0.000 0.553 242 E N 0.879 121.052 120.200 -0.044 0.000 2.489 242 E HA 0.181 4.532 4.350 0.002 0.000 0.193 242 E C 1.036 177.598 176.600 -0.063 0.000 1.057 242 E CA 0.368 56.745 56.400 -0.038 0.000 0.866 242 E CB 0.304 29.986 29.700 -0.031 0.000 0.916 242 E HN 0.432 nan 8.360 nan 0.000 0.500 243 K N 1.382 121.712 120.400 -0.117 0.000 2.123 243 K HA 0.442 4.763 4.320 0.002 0.000 0.259 243 K C -0.982 175.478 176.600 -0.233 0.000 0.960 243 K CA -0.453 55.709 56.287 -0.209 0.000 0.872 243 K CB 0.961 33.256 32.500 -0.342 0.000 1.079 243 K HN -0.102 nan 8.250 nan 0.000 0.440 244 I N 4.067 124.508 120.570 -0.216 0.000 2.447 244 I HA 0.280 4.451 4.170 0.002 0.000 0.287 244 I C -1.020 175.017 176.117 -0.133 0.000 1.023 244 I CA -0.855 60.371 61.300 -0.124 0.000 1.083 244 I CB 1.193 39.208 38.000 0.026 0.000 1.245 244 I HN 0.470 nan 8.210 nan 0.000 0.434 245 F N 5.294 125.290 119.950 0.076 0.000 2.394 245 F HA 0.535 5.063 4.527 0.002 0.000 0.340 245 F C 0.333 176.184 175.800 0.084 0.000 1.105 245 F CA -0.543 57.495 58.000 0.062 0.000 1.124 245 F CB 1.142 40.150 39.000 0.014 0.000 1.145 245 F HN 0.288 nan 8.300 nan 0.000 0.505 246 K N 1.277 121.864 120.400 0.312 0.000 2.535 246 K HA 0.329 4.650 4.320 0.002 0.000 0.250 246 K C -0.884 175.781 176.600 0.110 0.000 0.948 246 K CA -0.516 55.884 56.287 0.187 0.000 0.796 246 K CB 1.849 34.463 32.500 0.189 0.000 1.216 246 K HN 0.682 nan 8.250 nan 0.000 0.432 247 T N 1.890 116.452 114.554 0.014 0.000 2.889 247 T HA 0.393 4.744 4.350 0.002 0.000 0.291 247 T C 0.991 175.611 174.700 -0.134 0.000 0.995 247 T CA 0.084 62.141 62.100 -0.071 0.000 1.092 247 T CB 1.189 70.000 68.868 -0.095 0.000 0.954 247 T HN 0.652 nan 8.240 nan 0.000 0.506 248 A N 2.693 125.344 122.820 -0.282 0.000 2.167 248 A HA 0.431 4.752 4.320 0.002 0.000 0.214 248 A C 1.884 179.169 177.584 -0.498 0.000 1.151 248 A CA 0.893 52.650 52.037 -0.467 0.000 0.735 248 A CB -0.915 17.542 19.000 -0.905 0.000 0.802 248 A HN 1.878 nan 8.150 nan 0.000 0.467 249 G N -1.908 106.679 108.800 -0.356 0.000 2.159 249 G HA2 -0.245 3.716 3.960 0.002 0.000 0.256 249 G HA3 -0.245 3.716 3.960 0.002 0.000 0.256 249 G C 0.052 174.921 174.900 -0.052 0.000 0.977 249 G CA 0.620 45.623 45.100 -0.161 0.000 0.652 249 G HN 1.409 nan 8.290 nan 0.000 0.531 250 F N -1.217 118.734 119.950 0.003 0.000 2.664 250 F HA 0.851 5.379 4.527 0.001 0.000 0.317 250 F C -0.055 175.752 175.800 0.011 0.000 1.108 250 F CA -1.732 56.271 58.000 0.005 0.000 0.957 250 F CB 0.980 39.984 39.000 0.008 0.000 1.365 250 F HN 0.608 nan 8.300 nan 0.000 0.475 251 V N -0.316 119.815 119.914 0.361 0.000 2.713 251 V HA 0.876 4.997 4.120 0.002 0.000 0.307 251 V C -0.801 175.470 176.094 0.296 0.000 1.052 251 V CA -0.720 61.717 62.300 0.229 0.000 0.967 251 V CB 1.575 33.466 31.823 0.113 0.000 1.019 251 V HN 0.883 nan 8.190 nan 0.000 0.459 252 K N 2.284 122.834 120.400 0.250 0.000 2.555 252 K HA 0.598 4.919 4.320 0.002 0.000 0.279 252 K C -3.127 173.651 176.600 0.298 0.000 0.986 252 K CA -1.764 54.666 56.287 0.238 0.000 0.880 252 K CB 2.330 34.976 32.500 0.243 0.000 1.474 252 K HN 0.449 nan 8.250 nan 0.000 0.433 253 P HA 0.177 nan 4.420 nan 0.000 0.274 253 P C 0.636 178.046 177.300 0.184 0.000 1.246 253 P CA -0.440 62.841 63.100 0.302 0.000 0.795 253 P CB 0.353 32.157 31.700 0.174 0.000 1.006 254 F N 1.463 121.288 119.950 -0.208 0.000 2.065 254 F HA -0.280 4.248 4.527 0.002 0.000 0.298 254 F C 1.989 177.652 175.800 -0.228 0.000 1.112 254 F CA 2.438 60.092 58.000 -0.576 0.000 1.212 254 F CB -1.160 37.338 39.000 -0.837 0.000 0.975 254 F HN 0.196 nan 8.300 nan 0.000 0.476 255 T N -0.149 114.354 114.554 -0.085 0.000 2.746 255 T HA -0.191 4.160 4.350 0.002 0.000 0.267 255 T C 1.600 176.196 174.700 -0.173 0.000 1.039 255 T CA 1.769 63.787 62.100 -0.136 0.000 1.142 255 T CB -0.284 68.597 68.868 0.021 0.000 0.866 255 T HN 0.233 nan 8.240 nan 0.000 0.444 256 E N 1.116 121.265 120.200 -0.085 0.000 2.107 256 E HA 0.124 4.476 4.350 0.002 0.000 0.191 256 E C 2.348 178.915 176.600 -0.054 0.000 0.982 256 E CA 0.939 57.316 56.400 -0.037 0.000 0.809 256 E CB -0.483 29.234 29.700 0.028 0.000 0.756 256 E HN 0.480 nan 8.360 nan 0.000 0.459 257 A N 0.630 123.392 122.820 -0.096 0.000 1.898 257 A HA -0.260 4.062 4.320 0.002 0.000 0.216 257 A C 2.171 179.625 177.584 -0.217 0.000 1.181 257 A CA 1.709 53.691 52.037 -0.093 0.000 0.620 257 A CB -0.549 18.430 19.000 -0.035 0.000 0.819 257 A HN 0.277 nan 8.150 nan 0.000 0.442 258 Q N -0.971 118.562 119.800 -0.445 0.000 2.124 258 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 258 Q C 1.963 177.831 176.000 -0.221 0.000 0.977 258 Q CA 1.631 57.170 55.803 -0.440 0.000 0.850 258 Q CB -0.202 28.116 28.738 -0.700 0.000 0.901 258 Q HN 0.539 nan 8.270 nan 0.000 0.429 259 L N 0.484 121.607 121.223 -0.166 0.000 2.027 259 L HA -0.136 4.205 4.340 0.002 0.000 0.206 259 L C 2.046 178.891 176.870 -0.041 0.000 1.074 259 L CA 1.514 56.305 54.840 -0.081 0.000 0.745 259 L CB -0.599 41.428 42.059 -0.053 0.000 0.898 259 L HN 0.300 nan 8.230 nan 0.000 0.433 260 L N -1.236 119.975 121.223 -0.020 0.000 2.021 260 L HA -0.364 3.977 4.340 0.002 0.000 0.215 260 L C 2.628 179.506 176.870 0.014 0.000 1.074 260 L CA 1.876 56.733 54.840 0.029 0.000 0.760 260 L CB -0.809 41.296 42.059 0.075 0.000 0.889 260 L HN 0.427 nan 8.230 nan 0.000 0.433 261 c N -0.783 117.792 118.600 -0.043 0.000 2.432 261 c HA -0.161 4.411 4.570 0.002 0.000 0.277 261 c C 3.077 177.125 174.090 -0.070 0.000 1.249 261 c CA 1.404 57.683 56.329 -0.083 0.000 1.725 261 c CB -1.176 41.239 42.510 -0.158 0.000 2.028 261 c HN 0.693 nan 8.230 nan 0.000 0.477 262 T N -0.836 113.680 114.554 -0.064 0.000 2.746 262 T HA -0.204 4.147 4.350 0.002 0.000 0.267 262 T C 1.681 176.382 174.700 0.003 0.000 1.039 262 T CA 1.323 63.399 62.100 -0.040 0.000 1.142 262 T CB -0.424 68.418 68.868 -0.042 0.000 0.866 262 T HN 0.471 nan 8.240 nan 0.000 0.444 263 Q N 1.489 121.297 119.800 0.013 0.000 2.170 263 Q HA 0.107 4.448 4.340 0.002 0.000 0.203 263 Q C 2.475 178.515 176.000 0.066 0.000 0.976 263 Q CA 1.584 57.407 55.803 0.034 0.000 0.858 263 Q CB -0.737 28.021 28.738 0.034 0.000 0.907 263 Q HN 0.777 nan 8.270 nan 0.000 0.433 264 A N -0.358 122.523 122.820 0.101 0.000 2.259 264 A HA 0.354 4.675 4.320 0.002 0.000 0.208 264 A C 1.369 179.103 177.584 0.251 0.000 1.201 264 A CA 0.841 52.988 52.037 0.184 0.000 0.824 264 A CB -0.236 18.933 19.000 0.281 0.000 0.838 264 A HN 0.409 nan 8.150 nan 0.000 0.485 265 G N -2.410 106.479 108.800 0.149 0.000 2.136 265 G HA2 0.021 3.982 3.960 0.002 0.000 0.242 265 G HA3 0.021 3.982 3.960 0.002 0.000 0.242 265 G C 0.650 175.623 174.900 0.122 0.000 0.989 265 G CA 0.419 45.602 45.100 0.139 0.000 0.682 265 G HN 1.454 nan 8.290 nan 0.000 0.522 266 G N -1.097 107.687 108.800 -0.028 0.000 3.257 266 G HA2 0.888 4.849 3.960 0.002 0.000 0.205 266 G HA3 0.888 4.849 3.960 0.002 0.000 0.205 266 G C -0.416 174.322 174.900 -0.269 0.000 1.234 266 G CA 0.369 45.269 45.100 -0.333 0.000 0.918 266 G HN 1.194 nan 8.290 nan 0.000 0.602 267 Q N -1.384 118.214 119.800 -0.337 0.000 2.626 267 Q HA 0.608 4.949 4.340 0.002 0.000 0.300 267 Q C -1.138 174.750 176.000 -0.187 0.000 0.988 267 Q CA -0.935 54.749 55.803 -0.197 0.000 0.761 267 Q CB 1.529 30.203 28.738 -0.107 0.000 1.494 267 Q HN 0.401 nan 8.270 nan 0.000 0.439 268 L N 1.501 122.657 121.223 -0.111 0.000 2.483 268 L HA 0.267 4.608 4.340 0.002 0.000 0.275 268 L C 0.468 177.343 176.870 0.008 0.000 1.220 268 L CA -0.001 54.803 54.840 -0.061 0.000 0.833 268 L CB 0.398 42.430 42.059 -0.045 0.000 1.102 268 L HN 0.886 nan 8.230 nan 0.000 0.490 269 A N 2.462 125.312 122.820 0.049 0.000 2.591 269 A HA 0.114 4.435 4.320 0.002 0.000 0.244 269 A C 0.373 178.027 177.584 0.117 0.000 1.031 269 A CA 0.323 52.454 52.037 0.157 0.000 0.767 269 A CB -0.191 18.781 19.000 -0.048 0.000 0.942 269 A HN 0.651 nan 8.150 nan 0.000 0.514 270 S N 5.134 120.974 115.700 0.233 0.000 2.128 270 S HA 0.325 4.796 4.470 0.002 0.000 0.157 270 S C -2.779 171.974 174.600 0.254 0.000 1.650 270 S CA -0.786 57.532 58.200 0.197 0.000 1.269 270 S CB 0.683 63.984 63.200 0.169 0.000 1.227 270 S HN 0.712 nan 8.310 nan 0.000 0.405 271 P HA 0.179 nan 4.420 nan 0.000 0.266 271 P C -0.190 177.284 177.300 0.291 0.000 1.215 271 P CA -0.083 63.200 63.100 0.304 0.000 0.763 271 P CB 0.639 32.502 31.700 0.273 0.000 0.806 272 R N 1.214 121.780 120.500 0.109 0.000 2.509 272 R HA 0.228 4.569 4.340 0.002 0.000 0.300 272 R C 0.513 176.695 176.300 -0.195 0.000 0.985 272 R CA -0.027 56.123 56.100 0.085 0.000 1.092 272 R CB 0.410 30.731 30.300 0.034 0.000 1.237 272 R HN 0.640 nan 8.270 nan 0.000 0.546 273 S N -2.430 112.907 115.700 -0.605 0.000 2.611 273 S HA 0.456 4.927 4.470 0.002 0.000 0.268 273 S C 0.532 174.530 174.600 -1.004 0.000 1.156 273 S CA -0.404 57.314 58.200 -0.803 0.000 0.817 273 S CB 1.339 64.367 63.200 -0.288 0.000 1.122 273 S HN -0.035 nan 8.310 nan 0.000 0.466 274 A N 1.307 123.750 122.820 -0.628 0.000 1.908 274 A HA 0.214 4.535 4.320 0.002 0.000 0.218 274 A C 2.332 179.851 177.584 -0.109 0.000 1.181 274 A CA 2.365 54.278 52.037 -0.206 0.000 0.627 274 A CB -1.669 17.328 19.000 -0.005 0.000 0.818 274 A HN 1.673 nan 8.150 nan 0.000 0.445 275 A N -0.313 122.446 122.820 -0.100 0.000 1.877 275 A HA -0.173 4.148 4.320 0.002 0.000 0.216 275 A C 1.942 179.535 177.584 0.014 0.000 1.186 275 A CA 1.617 53.637 52.037 -0.030 0.000 0.620 275 A CB -0.543 18.442 19.000 -0.026 0.000 0.822 275 A HN 0.637 nan 8.150 nan 0.000 0.443 276 E N -0.619 119.583 120.200 0.003 0.000 2.077 276 E HA -0.225 4.126 4.350 0.002 0.000 0.193 276 E C 1.969 178.669 176.600 0.167 0.000 0.989 276 E CA 1.303 57.801 56.400 0.164 0.000 0.800 276 E CB -0.244 29.554 29.700 0.164 0.000 0.746 276 E HN 0.691 nan 8.360 nan 0.000 0.452 277 N N 0.456 119.188 118.700 0.054 0.000 2.166 277 N HA -0.142 4.599 4.740 0.002 0.000 0.186 277 N C 1.641 177.180 175.510 0.048 0.000 1.019 277 N CA 1.332 54.439 53.050 0.095 0.000 0.856 277 N CB -0.030 38.593 38.487 0.228 0.000 0.993 277 N HN 0.143 nan 8.380 nan 0.000 0.426 278 A N 0.183 123.031 122.820 0.046 0.000 1.930 278 A HA 0.051 4.372 4.320 0.002 0.000 0.217 278 A C 2.286 179.888 177.584 0.029 0.000 1.175 278 A CA 1.716 53.775 52.037 0.036 0.000 0.627 278 A CB -1.100 17.920 19.000 0.033 0.000 0.815 278 A HN 0.409 nan 8.150 nan 0.000 0.443 279 A N -0.375 122.482 122.820 0.062 0.000 1.877 279 A HA -0.026 4.295 4.320 0.002 0.000 0.216 279 A C 2.130 179.717 177.584 0.005 0.000 1.186 279 A CA 1.717 53.812 52.037 0.098 0.000 0.620 279 A CB -0.669 18.472 19.000 0.234 0.000 0.822 279 A HN 0.736 nan 8.150 nan 0.000 0.443 280 L N 0.000 121.103 121.223 -0.201 0.000 2.046 280 L HA -0.217 4.124 4.340 0.002 0.000 0.208 280 L C 2.496 179.224 176.870 -0.235 0.000 1.077 280 L CA 2.705 57.228 54.840 -0.529 0.000 0.747 280 L CB -0.810 40.718 42.059 -0.885 0.000 0.896 280 L HN 0.619 nan 8.230 nan 0.000 0.432 281 Q N -0.983 118.746 119.800 -0.117 0.000 2.135 281 Q HA -0.286 4.055 4.340 0.002 0.000 0.204 281 Q C 2.181 178.160 176.000 -0.034 0.000 0.981 281 Q CA 2.050 57.824 55.803 -0.047 0.000 0.856 281 Q CB -0.143 28.598 28.738 0.005 0.000 0.902 281 Q HN 0.697 nan 8.270 nan 0.000 0.425 282 Q N -0.046 119.739 119.800 -0.025 0.000 2.096 282 Q HA -0.181 4.160 4.340 0.002 0.000 0.204 282 Q C 2.220 178.206 176.000 -0.022 0.000 0.982 282 Q CA 1.511 57.308 55.803 -0.009 0.000 0.850 282 Q CB -0.090 28.655 28.738 0.012 0.000 0.901 282 Q HN 0.458 nan 8.270 nan 0.000 0.422 283 L N -0.302 120.894 121.223 -0.044 0.000 2.093 283 L HA -0.157 4.184 4.340 0.002 0.000 0.208 283 L C 2.347 179.183 176.870 -0.058 0.000 1.085 283 L CA 0.615 55.424 54.840 -0.052 0.000 0.755 283 L CB -0.382 41.638 42.059 -0.065 0.000 0.904 283 L HN 0.092 nan 8.230 nan 0.000 0.435 284 V N -0.715 119.159 119.914 -0.067 0.000 2.295 284 V HA -0.242 3.880 4.120 0.002 0.000 0.246 284 V C 2.424 178.504 176.094 -0.024 0.000 1.049 284 V CA 1.467 63.736 62.300 -0.051 0.000 1.024 284 V CB -0.229 31.564 31.823 -0.051 0.000 0.648 284 V HN 0.182 nan 8.190 nan 0.000 0.447 285 V N 0.276 120.182 119.914 -0.014 0.000 2.343 285 V HA -0.256 3.865 4.120 0.002 0.000 0.247 285 V C 2.711 178.800 176.094 -0.009 0.000 1.051 285 V CA 2.017 64.315 62.300 -0.003 0.000 1.036 285 V CB -1.083 30.742 31.823 0.004 0.000 0.654 285 V HN 0.562 nan 8.190 nan 0.000 0.451 286 A N -0.506 122.304 122.820 -0.017 0.000 1.902 286 A HA -0.195 4.127 4.320 0.002 0.000 0.217 286 A C 2.204 179.771 177.584 -0.028 0.000 1.181 286 A CA 1.615 53.639 52.037 -0.022 0.000 0.623 286 A CB -0.327 18.654 19.000 -0.031 0.000 0.818 286 A HN 0.420 nan 8.150 nan 0.000 0.443 287 K N -1.133 119.247 120.400 -0.033 0.000 2.418 287 K HA -0.015 4.306 4.320 0.002 0.000 0.195 287 K C 0.429 177.017 176.600 -0.020 0.000 1.035 287 K CA 0.557 56.825 56.287 -0.032 0.000 1.003 287 K CB -0.379 32.095 32.500 -0.043 0.000 0.793 287 K HN 0.529 nan 8.250 nan 0.000 0.494 288 N N 2.010 120.701 118.700 -0.015 0.000 2.727 288 N HA -0.171 4.570 4.740 0.002 0.000 0.249 288 N C -1.386 174.121 175.510 -0.005 0.000 1.048 288 N CA 0.660 53.706 53.050 -0.006 0.000 0.714 288 N CB -0.493 37.991 38.487 -0.005 0.000 0.959 288 N HN 0.128 nan 8.380 nan 0.000 0.544 289 E N -0.564 119.630 120.200 -0.011 0.000 2.260 289 E HA 0.511 4.862 4.350 0.002 0.000 0.266 289 E C -0.350 176.234 176.600 -0.025 0.000 0.887 289 E CA -0.450 55.940 56.400 -0.016 0.000 0.777 289 E CB 1.424 31.110 29.700 -0.025 0.000 1.205 289 E HN 0.369 nan 8.360 nan 0.000 0.414 290 A N 2.138 124.953 122.820 -0.008 0.000 2.483 290 A HA 0.516 4.837 4.320 0.002 0.000 0.238 290 A C 0.054 177.556 177.584 -0.136 0.000 1.070 290 A CA 0.377 52.398 52.037 -0.027 0.000 0.770 290 A CB 0.320 19.351 19.000 0.051 0.000 1.008 290 A HN 0.577 nan 8.150 nan 0.000 0.497 291 A N 1.292 124.009 122.820 -0.172 0.000 2.356 291 A HA 0.741 5.062 4.320 0.002 0.000 0.323 291 A C -0.638 176.818 177.584 -0.214 0.000 1.119 291 A CA -0.582 51.341 52.037 -0.190 0.000 0.790 291 A CB 0.464 19.380 19.000 -0.140 0.000 1.273 291 A HN 0.641 nan 8.150 nan 0.000 0.452 292 F N 0.947 120.858 119.950 -0.065 0.000 2.471 292 F HA 0.385 4.913 4.527 0.002 0.000 0.353 292 F C 0.711 176.448 175.800 -0.105 0.000 1.113 292 F CA 0.022 57.999 58.000 -0.040 0.000 1.262 292 F CB 0.536 39.594 39.000 0.097 0.000 1.146 292 F HN 0.357 nan 8.300 nan 0.000 0.578 293 L N 1.585 122.857 121.223 0.081 0.000 2.440 293 L HA 0.295 4.636 4.340 0.002 0.000 0.262 293 L C 1.338 178.265 176.870 0.094 0.000 1.072 293 L CA -0.357 54.435 54.840 -0.080 0.000 0.798 293 L CB 1.060 42.867 42.059 -0.420 0.000 1.307 293 L HN 0.695 nan 8.230 nan 0.000 0.475 294 S N -0.878 114.863 115.700 0.070 0.000 2.496 294 S HA 0.089 4.560 4.470 0.002 0.000 0.224 294 S C 0.543 175.262 174.600 0.199 0.000 0.996 294 S CA -0.040 58.270 58.200 0.183 0.000 0.927 294 S CB -0.084 63.200 63.200 0.140 0.000 0.774 294 S HN 0.411 nan 8.310 nan 0.000 0.524 295 M N 2.862 122.495 119.600 0.055 0.000 2.249 295 M HA 0.488 4.970 4.480 0.002 0.000 0.351 295 M C 0.223 176.581 176.300 0.097 0.000 1.180 295 M CA 0.213 55.533 55.300 0.034 0.000 1.127 295 M CB 1.483 34.027 32.600 -0.094 0.000 1.546 295 M HN 0.358 nan 8.290 nan 0.000 0.461 296 T N -2.524 112.091 114.554 0.101 0.000 2.883 296 T HA 0.588 4.939 4.350 0.002 0.000 0.301 296 T C -0.886 173.663 174.700 -0.251 0.000 1.158 296 T CA -1.006 61.087 62.100 -0.013 0.000 1.007 296 T CB 1.510 70.215 68.868 -0.271 0.000 1.186 296 T HN 0.730 nan 8.240 nan 0.000 0.499 297 D N 0.492 120.470 120.400 -0.704 0.000 2.894 297 D HA 0.259 4.900 4.640 0.002 0.000 0.273 297 D C 0.915 176.971 176.300 -0.406 0.000 1.328 297 D CA -0.530 53.020 54.000 -0.750 0.000 0.845 297 D CB 0.170 40.189 40.800 -1.302 0.000 1.072 297 D HN 0.348 nan 8.370 nan 0.000 0.484 298 S N 0.379 115.914 115.700 -0.276 0.000 2.383 298 S HA -0.145 4.326 4.470 0.002 0.000 0.227 298 S C 1.645 176.163 174.600 -0.138 0.000 1.026 298 S CA 0.824 58.912 58.200 -0.186 0.000 0.981 298 S CB 0.143 63.253 63.200 -0.150 0.000 0.818 298 S HN 0.432 nan 8.310 nan 0.000 0.472 299 K N 0.585 120.910 120.400 -0.126 0.000 2.007 299 K HA -0.012 4.309 4.320 0.002 0.000 0.206 299 K C -0.309 176.235 176.600 -0.094 0.000 1.047 299 K CA 1.037 57.272 56.287 -0.087 0.000 0.937 299 K CB 0.105 32.568 32.500 -0.062 0.000 0.718 299 K HN 0.204 nan 8.250 nan 0.000 0.438 300 T N 1.706 116.187 114.554 -0.122 0.000 2.864 300 T HA 0.099 4.450 4.350 0.002 0.000 0.299 300 T C -1.339 173.262 174.700 -0.165 0.000 1.011 300 T CA -0.647 61.385 62.100 -0.113 0.000 0.975 300 T CB 1.646 70.465 68.868 -0.081 0.000 0.962 300 T HN 0.129 nan 8.240 nan 0.000 0.448 301 E N 1.976 122.086 120.200 -0.150 0.000 2.608 301 E HA 0.266 4.617 4.350 0.002 0.000 0.259 301 E C 1.423 177.925 176.600 -0.164 0.000 0.951 301 E CA 1.795 58.090 56.400 -0.174 0.000 0.945 301 E CB -0.302 29.329 29.700 -0.114 0.000 0.916 301 E HN 0.932 nan 8.360 nan 0.000 0.477 302 G N 4.063 112.734 108.800 -0.214 0.000 2.199 302 G HA2 -0.347 3.614 3.960 0.002 0.000 0.254 302 G HA3 -0.347 3.614 3.960 0.002 0.000 0.254 302 G C 0.287 175.150 174.900 -0.061 0.000 0.982 302 G CA 0.483 45.520 45.100 -0.105 0.000 0.632 302 G HN 0.579 nan 8.290 nan 0.000 0.529 303 K N 0.470 120.773 120.400 -0.162 0.000 2.527 303 K HA 0.612 4.933 4.320 0.002 0.000 0.240 303 K C -0.574 175.948 176.600 -0.130 0.000 0.989 303 K CA -0.887 55.364 56.287 -0.060 0.000 0.985 303 K CB 0.081 32.553 32.500 -0.047 0.000 1.221 303 K HN 0.001 nan 8.250 nan 0.000 0.458 304 F N 1.911 121.879 119.950 0.030 0.000 2.412 304 F HA 0.205 4.733 4.527 0.002 0.000 0.348 304 F C 1.133 176.895 175.800 -0.062 0.000 1.102 304 F CA 0.312 58.323 58.000 0.019 0.000 1.196 304 F CB 1.449 40.533 39.000 0.140 0.000 1.144 304 F HN 0.405 nan 8.300 nan 0.000 0.541 305 T N 0.019 114.595 114.554 0.036 0.000 2.896 305 T HA 0.561 4.912 4.350 0.002 0.000 0.297 305 T C -0.849 173.791 174.700 -0.100 0.000 1.108 305 T CA -0.894 61.169 62.100 -0.060 0.000 1.004 305 T CB 0.937 69.811 68.868 0.010 0.000 1.159 305 T HN 0.260 nan 8.240 nan 0.000 0.499 306 Y N 1.284 121.646 120.300 0.103 0.000 2.281 306 Y HA 0.325 4.876 4.550 0.002 0.000 0.337 306 Y C -1.256 174.684 175.900 0.066 0.000 1.304 306 Y CA -1.794 56.355 58.100 0.082 0.000 1.465 306 Y CB -0.089 38.413 38.460 0.070 0.000 1.350 306 Y HN 0.449 nan 8.280 nan 0.000 0.575 307 P HA -0.170 nan 4.420 nan 0.000 0.219 307 P C 1.410 178.778 177.300 0.113 0.000 1.146 307 P CA 2.278 65.464 63.100 0.143 0.000 0.808 307 P CB -0.117 31.648 31.700 0.108 0.000 0.779 308 T N -4.812 109.820 114.554 0.130 0.000 2.777 308 T HA 0.084 4.435 4.350 0.002 0.000 0.266 308 T C 1.693 176.449 174.700 0.093 0.000 1.040 308 T CA 1.632 63.785 62.100 0.090 0.000 1.141 308 T CB -0.803 68.108 68.868 0.071 0.000 0.868 308 T HN 0.231 nan 8.240 nan 0.000 0.444 309 G N 1.295 110.173 108.800 0.131 0.000 2.485 309 G HA2 -0.112 3.849 3.960 0.002 0.000 0.181 309 G HA3 -0.112 3.849 3.960 0.002 0.000 0.181 309 G C -0.093 174.879 174.900 0.120 0.000 0.999 309 G CA 0.017 45.177 45.100 0.099 0.000 0.721 309 G HN 0.963 nan 8.290 nan 0.000 0.486 310 E N 1.542 121.853 120.200 0.185 0.000 2.390 310 E HA 0.618 4.969 4.350 0.002 0.000 0.261 310 E C 0.130 176.876 176.600 0.243 0.000 1.076 310 E CA 0.039 56.565 56.400 0.211 0.000 0.905 310 E CB 0.856 30.691 29.700 0.225 0.000 0.984 310 E HN 0.111 nan 8.360 nan 0.000 0.427 311 S N 1.659 117.465 115.700 0.178 0.000 2.603 311 S HA 0.169 4.641 4.470 0.002 0.000 0.268 311 S C 0.552 175.244 174.600 0.153 0.000 1.317 311 S CA -0.779 57.492 58.200 0.118 0.000 1.012 311 S CB 0.314 63.580 63.200 0.109 0.000 0.926 311 S HN 0.371 nan 8.310 nan 0.000 0.539 312 L N 1.862 123.091 121.223 0.010 0.000 2.514 312 L HA 0.046 4.387 4.340 0.002 0.000 0.280 312 L C 1.283 178.309 176.870 0.260 0.000 1.223 312 L CA -0.192 54.676 54.840 0.047 0.000 0.864 312 L CB -0.007 42.089 42.059 0.062 0.000 1.118 312 L HN 0.677 nan 8.230 nan 0.000 0.494 313 V N 0.157 120.310 119.914 0.398 0.000 3.477 313 V HA 0.269 4.390 4.120 0.002 0.000 0.297 313 V C -0.291 175.984 176.094 0.302 0.000 1.433 313 V CA -0.163 62.312 62.300 0.293 0.000 1.052 313 V CB -0.199 31.780 31.823 0.260 0.000 0.895 313 V HN 0.713 nan 8.190 nan 0.000 0.438 314 Y N 0.802 121.204 120.300 0.170 0.000 2.558 314 Y HA 0.719 5.270 4.550 0.002 0.000 0.333 314 Y C -0.852 175.034 175.900 -0.023 0.000 1.125 314 Y CA 0.078 58.217 58.100 0.065 0.000 1.039 314 Y CB 1.895 40.410 38.460 0.091 0.000 1.331 314 Y HN 0.266 nan 8.280 nan 0.000 0.456 315 S N 3.100 118.099 115.700 -1.167 0.000 2.579 315 S HA 0.496 4.967 4.470 0.002 0.000 0.272 315 S C -1.570 171.813 174.600 -2.028 0.000 1.141 315 S CA -0.892 56.340 58.200 -1.613 0.000 0.843 315 S CB 1.891 64.551 63.200 -0.900 0.000 1.122 315 S HN 0.710 nan 8.310 nan 0.000 0.468 316 N N 0.207 117.351 118.700 -2.593 0.000 2.622 316 N HA 0.315 5.056 4.740 0.002 0.000 0.304 316 N C -1.646 173.174 175.510 -1.150 0.000 1.844 316 N CA -0.566 51.518 53.050 -1.609 0.000 0.886 316 N CB 0.101 37.810 38.487 -1.298 0.000 1.366 316 N HN 0.721 nan 8.380 nan 0.000 0.491 317 W N 1.662 122.548 121.300 -0.690 0.000 2.257 317 W HA 0.320 4.981 4.660 0.002 0.000 0.337 317 W C 1.176 177.592 176.519 -0.170 0.000 1.321 317 W CA -0.677 56.487 57.345 -0.301 0.000 1.267 317 W CB 0.449 29.781 29.460 -0.213 0.000 1.187 317 W HN 0.153 nan 8.180 nan 0.000 0.565 318 A N 5.141 128.101 122.820 0.234 0.000 2.406 318 A HA 0.302 4.624 4.320 0.002 0.000 0.243 318 A C -2.141 175.527 177.584 0.140 0.000 1.082 318 A CA -1.224 50.928 52.037 0.191 0.000 0.786 318 A CB -0.541 18.644 19.000 0.308 0.000 1.029 318 A HN 0.416 nan 8.150 nan 0.000 0.495 319 P HA 0.239 nan 4.420 nan 0.000 0.261 319 P C 0.961 178.285 177.300 0.040 0.000 1.183 319 P CA 1.951 65.080 63.100 0.049 0.000 0.761 319 P CB 0.502 32.223 31.700 0.034 0.000 0.785 320 G N 1.544 110.347 108.800 0.005 0.000 2.199 320 G HA2 -0.185 3.776 3.960 0.002 0.000 0.254 320 G HA3 -0.185 3.776 3.960 0.002 0.000 0.254 320 G C 0.099 174.964 174.900 -0.059 0.000 0.982 320 G CA -0.272 44.816 45.100 -0.021 0.000 0.632 320 G HN 0.522 nan 8.290 nan 0.000 0.529 321 E N 1.343 121.507 120.200 -0.060 0.000 2.250 321 E HA 0.509 4.860 4.350 0.002 0.000 0.269 321 E C -2.384 173.873 176.600 -0.573 0.000 1.018 321 E CA -1.867 54.425 56.400 -0.180 0.000 0.873 321 E CB 1.479 31.204 29.700 0.043 0.000 1.134 321 E HN 0.257 nan 8.360 nan 0.000 0.403 322 P HA 0.132 nan 4.420 nan 0.000 0.278 322 P C -0.034 177.086 177.300 -0.301 0.000 1.238 322 P CA -0.222 62.447 63.100 -0.720 0.000 0.794 322 P CB 0.582 31.696 31.700 -0.977 0.000 0.955 323 N N 0.147 118.764 118.700 -0.139 0.000 2.160 323 N HA -0.001 4.740 4.740 0.002 0.000 0.226 323 N C -0.044 175.448 175.510 -0.030 0.000 1.256 323 N CA -0.223 52.784 53.050 -0.073 0.000 0.890 323 N CB -0.756 37.704 38.487 -0.044 0.000 1.116 323 N HN 0.237 nan 8.380 nan 0.000 0.517 324 D N 0.911 121.307 120.400 -0.007 0.000 2.704 324 D HA -0.242 4.399 4.640 0.002 0.000 0.232 324 D C -0.926 175.380 176.300 0.009 0.000 1.183 324 D CA 0.734 54.741 54.000 0.011 0.000 0.647 324 D CB -1.168 39.626 40.800 -0.010 0.000 1.013 324 D HN 0.449 nan 8.370 nan 0.000 0.415 325 D N -0.276 120.136 120.400 0.021 0.000 2.487 325 D HA 0.352 4.993 4.640 0.002 0.000 0.243 325 D C 1.680 177.992 176.300 0.020 0.000 1.154 325 D CA 1.786 55.798 54.000 0.021 0.000 0.876 325 D CB 0.112 40.933 40.800 0.034 0.000 1.161 325 D HN 0.528 nan 8.370 nan 0.000 0.478 326 G N 2.571 111.378 108.800 0.012 0.000 2.162 326 G HA2 -0.192 3.769 3.960 0.002 0.000 0.260 326 G HA3 -0.192 3.769 3.960 0.002 0.000 0.260 326 G C 1.023 175.926 174.900 0.005 0.000 0.976 326 G CA 0.500 45.607 45.100 0.010 0.000 0.655 326 G HN 1.611 nan 8.290 nan 0.000 0.533 327 G N -1.208 107.592 108.800 0.000 0.000 2.198 327 G HA2 0.145 4.106 3.960 0.002 0.000 0.260 327 G HA3 0.145 4.106 3.960 0.002 0.000 0.260 327 G C 0.577 175.472 174.900 -0.009 0.000 1.025 327 G CA 1.483 46.578 45.100 -0.008 0.000 0.769 327 G HN 2.462 nan 8.290 nan 0.000 0.507 328 S N -1.554 114.146 115.700 0.000 0.000 2.607 328 S HA 0.461 4.932 4.470 0.002 0.000 0.196 328 S C -0.596 174.013 174.600 0.016 0.000 0.911 328 S CA -0.382 57.818 58.200 0.000 0.000 1.133 328 S CB 0.467 63.670 63.200 0.006 0.000 1.612 328 S HN 0.415 nan 8.310 nan 0.000 0.437 329 E N 1.030 121.244 120.200 0.024 0.000 2.331 329 E HA 0.320 4.671 4.350 0.002 0.000 0.243 329 E C -0.936 175.707 176.600 0.071 0.000 0.925 329 E CA -0.516 55.920 56.400 0.061 0.000 0.760 329 E CB 1.159 30.913 29.700 0.090 0.000 1.254 329 E HN 0.201 nan 8.360 nan 0.000 0.419 330 D N 0.824 121.233 120.400 0.015 0.000 2.441 330 D HA 0.090 4.731 4.640 0.002 0.000 0.210 330 D C 0.239 176.533 176.300 -0.009 0.000 1.102 330 D CA 0.133 54.102 54.000 -0.053 0.000 0.840 330 D CB 0.426 41.127 40.800 -0.165 0.000 0.990 330 D HN 0.260 nan 8.370 nan 0.000 0.505 331 c N 0.149 118.745 118.600 -0.006 0.000 2.354 331 c HA 0.715 5.286 4.570 0.002 0.000 0.381 331 c C 0.241 174.438 174.090 0.177 0.000 1.240 331 c CA -0.678 55.606 56.329 -0.075 0.000 2.089 331 c CB 2.061 44.367 42.510 -0.339 0.000 2.234 331 c HN -0.090 nan 8.230 nan 0.000 0.544 332 V N 1.506 121.504 119.914 0.140 0.000 2.588 332 V HA 0.466 4.587 4.120 0.002 0.000 0.304 332 V C -0.378 175.736 176.094 0.034 0.000 1.042 332 V CA -0.400 61.927 62.300 0.045 0.000 0.877 332 V CB 1.591 33.279 31.823 -0.225 0.000 0.996 332 V HN 0.995 nan 8.190 nan 0.000 0.425 333 E N 4.837 124.969 120.200 -0.114 0.000 2.227 333 E HA 0.745 5.096 4.350 0.002 0.000 0.268 333 E C -1.101 175.221 176.600 -0.463 0.000 0.907 333 E CA -0.818 55.416 56.400 -0.276 0.000 0.786 333 E CB 3.161 32.683 29.700 -0.296 0.000 1.191 333 E HN 0.628 nan 8.360 nan 0.000 0.411 334 I N 3.030 123.353 120.570 -0.411 0.000 2.406 334 I HA 0.356 4.527 4.170 0.002 0.000 0.290 334 I C -1.240 174.757 176.117 -0.200 0.000 0.999 334 I CA -0.980 60.121 61.300 -0.331 0.000 1.124 334 I CB 0.538 38.391 38.000 -0.245 0.000 1.289 334 I HN 0.519 nan 8.210 nan 0.000 0.441 335 F N 3.858 123.827 119.950 0.032 0.000 2.368 335 F HA 0.230 4.758 4.527 0.002 0.000 0.308 335 F C 2.148 177.948 175.800 0.001 0.000 1.198 335 F CA -0.437 57.568 58.000 0.009 0.000 1.130 335 F CB 0.429 39.446 39.000 0.029 0.000 1.300 335 F HN 0.596 nan 8.300 nan 0.000 0.537 336 T N -2.095 112.589 114.554 0.216 0.000 2.849 336 T HA -0.245 4.106 4.350 0.002 0.000 0.270 336 T C 1.158 175.918 174.700 0.100 0.000 1.066 336 T CA 1.522 63.683 62.100 0.102 0.000 1.130 336 T CB -0.684 68.217 68.868 0.054 0.000 0.864 336 T HN 0.583 nan 8.240 nan 0.000 0.481 337 N N 1.507 120.296 118.700 0.148 0.000 2.398 337 N HA 0.215 4.956 4.740 0.002 0.000 0.188 337 N C 1.579 177.164 175.510 0.125 0.000 1.122 337 N CA 0.722 53.842 53.050 0.116 0.000 0.866 337 N CB -0.491 38.057 38.487 0.102 0.000 0.970 337 N HN 0.649 nan 8.380 nan 0.000 0.462 338 G N -0.441 108.446 108.800 0.146 0.000 2.225 338 G HA2 -0.293 3.669 3.960 0.002 0.000 0.254 338 G HA3 -0.293 3.669 3.960 0.002 0.000 0.254 338 G C -0.019 174.982 174.900 0.169 0.000 0.988 338 G CA 0.328 45.507 45.100 0.133 0.000 0.625 338 G HN 0.394 nan 8.290 nan 0.000 0.527 339 K N -0.067 120.439 120.400 0.177 0.000 2.202 339 K HA 0.383 4.704 4.320 0.002 0.000 0.264 339 K C 0.042 176.737 176.600 0.158 0.000 1.010 339 K CA -0.271 56.092 56.287 0.126 0.000 0.940 339 K CB 0.554 33.175 32.500 0.202 0.000 0.983 339 K HN 0.256 nan 8.250 nan 0.000 0.475 340 W N 0.628 121.789 121.300 -0.231 0.000 2.516 340 W HA 0.336 4.997 4.660 0.002 0.000 0.343 340 W C 0.339 176.775 176.519 -0.138 0.000 1.094 340 W CA -0.916 56.205 57.345 -0.374 0.000 1.250 340 W CB 0.034 29.119 29.460 -0.626 0.000 1.308 340 W HN 0.512 nan 8.180 nan 0.000 0.588 341 N N 1.656 120.357 118.700 0.001 0.000 2.310 341 N HA 0.157 4.898 4.740 0.002 0.000 0.292 341 N C -1.289 174.350 175.510 0.216 0.000 1.049 341 N CA -0.472 52.674 53.050 0.159 0.000 0.849 341 N CB 1.222 39.739 38.487 0.050 0.000 1.532 341 N HN 0.339 nan 8.380 nan 0.000 0.479 342 D N 1.553 122.114 120.400 0.269 0.000 2.382 342 D HA 0.302 4.944 4.640 0.002 0.000 0.245 342 D C -0.234 176.167 176.300 0.169 0.000 1.120 342 D CA 0.091 54.223 54.000 0.220 0.000 0.890 342 D CB 1.127 42.051 40.800 0.206 0.000 1.201 342 D HN 0.456 nan 8.370 nan 0.000 0.433 343 R N 0.652 121.261 120.500 0.183 0.000 2.707 343 R HA 0.633 4.974 4.340 0.002 0.000 0.272 343 R C -1.414 174.991 176.300 0.176 0.000 1.011 343 R CA -0.707 55.495 56.100 0.170 0.000 0.893 343 R CB 1.659 32.060 30.300 0.168 0.000 1.233 343 R HN 0.549 nan 8.270 nan 0.000 0.464 344 A N 1.807 124.715 122.820 0.147 0.000 2.520 344 A HA 0.113 4.435 4.320 0.002 0.000 0.245 344 A C 0.984 178.673 177.584 0.175 0.000 1.072 344 A CA -0.006 52.102 52.037 0.120 0.000 0.761 344 A CB -0.362 18.696 19.000 0.097 0.000 1.004 344 A HN 0.964 nan 8.150 nan 0.000 0.499 345 c N 2.319 120.959 118.600 0.065 0.000 2.419 345 c HA -0.048 4.523 4.570 0.002 0.000 0.283 345 c C 2.497 176.668 174.090 0.135 0.000 1.373 345 c CA 1.098 57.423 56.329 -0.006 0.000 1.781 345 c CB -1.404 41.009 42.510 -0.162 0.000 1.886 345 c HN 0.993 nan 8.230 nan 0.000 0.520 346 G N -0.035 108.852 108.800 0.146 0.000 2.712 346 G HA2 0.003 3.965 3.960 0.002 0.000 0.212 346 G HA3 0.003 3.965 3.960 0.002 0.000 0.212 346 G C 0.582 175.601 174.900 0.199 0.000 1.142 346 G CA 0.135 45.325 45.100 0.149 0.000 0.789 346 G HN 0.459 nan 8.290 nan 0.000 0.535 347 E N 0.756 121.114 120.200 0.263 0.000 2.408 347 E HA 0.189 4.541 4.350 0.002 0.000 0.259 347 E C -0.108 176.663 176.600 0.285 0.000 1.110 347 E CA 0.244 56.778 56.400 0.223 0.000 0.929 347 E CB 0.758 30.559 29.700 0.169 0.000 0.971 347 E HN 0.215 nan 8.360 nan 0.000 0.438 348 K N 2.554 123.043 120.400 0.148 0.000 2.240 348 K HA 0.380 4.702 4.320 0.002 0.000 0.271 348 K C 0.145 176.734 176.600 -0.019 0.000 1.018 348 K CA -0.651 55.719 56.287 0.139 0.000 0.874 348 K CB 1.262 33.827 32.500 0.109 0.000 1.098 348 K HN 0.103 nan 8.250 nan 0.000 0.458 349 R N 1.538 121.976 120.500 -0.104 0.000 2.867 349 R HA 0.355 4.696 4.340 0.002 0.000 0.268 349 R C -0.678 175.565 176.300 -0.095 0.000 1.014 349 R CA -1.407 54.512 56.100 -0.302 0.000 0.946 349 R CB 0.880 30.602 30.300 -0.963 0.000 1.208 349 R HN 0.431 nan 8.270 nan 0.000 0.477 350 L N 1.406 122.565 121.223 -0.107 0.000 2.540 350 L HA 0.032 4.374 4.340 0.002 0.000 0.276 350 L C -0.543 176.297 176.870 -0.051 0.000 1.212 350 L CA 0.398 55.197 54.840 -0.068 0.000 0.893 350 L CB 0.495 42.502 42.059 -0.086 0.000 1.138 350 L HN 0.262 nan 8.230 nan 0.000 0.491 351 V N 6.514 126.376 119.914 -0.087 0.000 2.408 351 V HA 0.345 4.466 4.120 0.002 0.000 0.267 351 V C -0.066 175.955 176.094 -0.122 0.000 1.047 351 V CA -0.399 61.847 62.300 -0.090 0.000 0.937 351 V CB 1.058 32.780 31.823 -0.169 0.000 0.999 351 V HN 0.545 nan 8.190 nan 0.000 0.472 352 V N 4.759 124.635 119.914 -0.063 0.000 2.525 352 V HA 0.414 4.535 4.120 0.002 0.000 0.299 352 V C -0.142 175.949 176.094 -0.006 0.000 1.034 352 V CA -0.476 61.800 62.300 -0.040 0.000 0.863 352 V CB 1.760 33.540 31.823 -0.072 0.000 0.999 352 V HN 0.968 nan 8.190 nan 0.000 0.423 353 c N 3.606 122.214 118.600 0.013 0.000 2.401 353 c HA 0.801 5.372 4.570 0.002 0.000 0.356 353 c C 0.171 174.208 174.090 -0.088 0.000 1.192 353 c CA -0.682 55.577 56.329 -0.118 0.000 2.028 353 c CB 1.334 43.678 42.510 -0.276 0.000 2.344 353 c HN 1.015 nan 8.230 nan 0.000 0.525 354 E N 0.368 120.375 120.200 -0.321 0.000 2.256 354 E HA 0.779 5.130 4.350 0.002 0.000 0.267 354 E C -1.703 174.536 176.600 -0.602 0.000 0.892 354 E CA -0.337 55.883 56.400 -0.300 0.000 0.775 354 E CB 1.378 30.955 29.700 -0.206 0.000 1.207 354 E HN 0.525 nan 8.360 nan 0.000 0.420 355 F N 0.000 119.886 119.950 -0.107 0.000 2.286 355 F HA 0.000 4.528 4.527 0.002 0.000 0.279 355 F CA 0.000 57.957 58.000 -0.072 0.000 1.383 355 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574