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 3dbz_1_A DATA FIRST_RESID 204 DATA SEQUENCE VASLRQQVEA LQGQVQHLQA AFSQYKKVEL FPNGQSVGEK IFKTAGFVKP DATA SEQUENCE FTEAQLLcTQ AGGQLASPRS AAENAALQQL VVAKNEAAFL SMTDSKTEGK DATA SEQUENCE FTYPTGESLV YSNWAPGEPN DDGGSEDcVE IFTNGKWNDR AcGEKRLVVc DATA SEQUENCE EF 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 204 V HA 0.000 nan 4.120 nan 0.000 0.244 204 V C 0.000 176.091 176.094 -0.005 0.000 1.182 204 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 204 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 205 A N 0.205 123.022 122.820 -0.005 0.000 2.617 205 A HA -0.408 3.915 4.320 0.004 0.000 0.236 205 A C 1.780 179.361 177.584 -0.006 0.000 0.514 205 A CA 2.948 54.981 52.037 -0.005 0.000 1.126 205 A CB -2.174 16.824 19.000 -0.004 0.000 1.393 205 A HN 1.532 nan 8.150 nan 0.000 0.693 206 S N -1.474 114.223 115.700 -0.006 0.000 2.555 206 S HA 0.140 4.613 4.470 0.004 0.000 0.230 206 S C 1.536 176.132 174.600 -0.008 0.000 0.978 206 S CA 1.550 59.746 58.200 -0.006 0.000 0.934 206 S CB -0.352 62.845 63.200 -0.005 0.000 0.766 206 S HN 1.070 nan 8.310 nan 0.000 0.533 207 L N 1.028 122.246 121.223 -0.008 0.000 2.286 207 L HA 0.391 4.733 4.340 0.004 0.000 0.203 207 L C 2.259 179.123 176.870 -0.011 0.000 1.068 207 L CA 1.173 56.008 54.840 -0.009 0.000 0.811 207 L CB -0.393 41.661 42.059 -0.009 0.000 0.989 207 L HN 0.100 nan 8.230 nan 0.000 0.467 208 R N -0.753 119.741 120.500 -0.010 0.000 2.092 208 R HA -0.170 4.172 4.340 0.004 0.000 0.231 208 R C 2.145 178.437 176.300 -0.013 0.000 1.119 208 R CA 1.472 57.566 56.100 -0.011 0.000 0.970 208 R CB -0.362 29.932 30.300 -0.009 0.000 0.864 208 R HN 0.516 nan 8.270 nan 0.000 0.440 209 Q N 1.073 120.867 119.800 -0.011 0.000 2.124 209 Q HA -0.253 4.090 4.340 0.004 0.000 0.202 209 Q C 2.114 178.105 176.000 -0.014 0.000 0.977 209 Q CA 1.651 57.447 55.803 -0.012 0.000 0.850 209 Q CB 0.076 28.809 28.738 -0.009 0.000 0.901 209 Q HN 0.367 nan 8.270 nan 0.000 0.429 210 Q N -0.477 119.314 119.800 -0.014 0.000 2.079 210 Q HA -0.121 4.221 4.340 0.004 0.000 0.200 210 Q C 2.027 178.015 176.000 -0.020 0.000 0.974 210 Q CA 1.578 57.371 55.803 -0.016 0.000 0.840 210 Q CB 0.194 28.924 28.738 -0.013 0.000 0.898 210 Q HN 0.325 nan 8.270 nan 0.000 0.430 211 V N 1.047 120.949 119.914 -0.020 0.000 2.358 211 V HA -0.232 3.890 4.120 0.004 0.000 0.246 211 V C 1.958 178.035 176.094 -0.029 0.000 1.047 211 V CA 2.057 64.343 62.300 -0.023 0.000 1.035 211 V CB -0.525 31.286 31.823 -0.020 0.000 0.658 211 V HN 0.395 nan 8.190 nan 0.000 0.452 212 E N 0.366 120.550 120.200 -0.027 0.000 2.077 212 E HA -0.200 4.152 4.350 0.004 0.000 0.193 212 E C 2.335 178.908 176.600 -0.045 0.000 0.989 212 E CA 1.339 57.720 56.400 -0.033 0.000 0.800 212 E CB -0.312 29.373 29.700 -0.025 0.000 0.746 212 E HN 0.600 nan 8.360 nan 0.000 0.452 213 A N 1.155 123.951 122.820 -0.039 0.000 1.898 213 A HA -0.155 4.167 4.320 0.004 0.000 0.216 213 A C 2.146 179.694 177.584 -0.060 0.000 1.181 213 A CA 0.942 52.951 52.037 -0.045 0.000 0.620 213 A CB -0.476 18.507 19.000 -0.028 0.000 0.819 213 A HN 0.200 nan 8.150 nan 0.000 0.442 214 L N -0.233 120.961 121.223 -0.048 0.000 2.093 214 L HA -0.153 4.189 4.340 0.004 0.000 0.208 214 L C 2.494 179.325 176.870 -0.065 0.000 1.085 214 L CA 2.496 57.306 54.840 -0.049 0.000 0.755 214 L CB -0.646 41.392 42.059 -0.036 0.000 0.904 214 L HN 0.608 nan 8.230 nan 0.000 0.435 215 Q N -1.219 118.541 119.800 -0.066 0.000 2.167 215 Q HA -0.108 4.234 4.340 0.004 0.000 0.202 215 Q C 2.021 177.950 176.000 -0.120 0.000 0.970 215 Q CA 1.352 57.112 55.803 -0.072 0.000 0.855 215 Q CB -0.313 28.392 28.738 -0.054 0.000 0.911 215 Q HN 0.584 nan 8.270 nan 0.000 0.438 216 G N 0.247 108.948 108.800 -0.165 0.000 2.402 216 G HA2 -0.269 3.693 3.960 0.004 0.000 0.216 216 G HA3 -0.269 3.693 3.960 0.004 0.000 0.216 216 G C 1.206 175.805 174.900 -0.500 0.000 1.162 216 G CA 0.633 45.536 45.100 -0.328 0.000 0.777 216 G HN 0.373 nan 8.290 nan 0.000 0.539 217 Q N -0.267 119.375 119.800 -0.264 0.000 2.084 217 Q HA -0.052 4.291 4.340 0.004 0.000 0.202 217 Q C 2.848 178.807 176.000 -0.069 0.000 0.978 217 Q CA 1.287 57.007 55.803 -0.139 0.000 0.844 217 Q CB -0.195 28.512 28.738 -0.052 0.000 0.898 217 Q HN 0.386 nan 8.270 nan 0.000 0.426 218 V N 1.009 120.880 119.914 -0.072 0.000 2.358 218 V HA -0.268 3.854 4.120 0.004 0.000 0.246 218 V C 2.041 178.131 176.094 -0.008 0.000 1.047 218 V CA 1.802 64.082 62.300 -0.034 0.000 1.035 218 V CB -0.459 31.340 31.823 -0.041 0.000 0.658 218 V HN 0.378 nan 8.190 nan 0.000 0.452 219 Q N -1.117 118.661 119.800 -0.036 0.000 2.172 219 Q HA -0.153 4.189 4.340 0.004 0.000 0.200 219 Q C 2.119 178.195 176.000 0.127 0.000 0.964 219 Q CA 1.412 57.228 55.803 0.022 0.000 0.855 219 Q CB -0.173 28.561 28.738 -0.006 0.000 0.918 219 Q HN 0.766 nan 8.270 nan 0.000 0.444 220 H N -0.334 118.753 119.070 0.028 0.000 2.389 220 H HA -0.107 4.452 4.556 0.004 0.000 0.299 220 H C 1.995 177.355 175.328 0.054 0.000 1.081 220 H CA 0.586 56.657 56.048 0.037 0.000 1.345 220 H CB 0.287 30.066 29.762 0.028 0.000 1.393 220 H HN 0.107 nan 8.280 nan 0.000 0.520 221 L N 1.242 122.569 121.223 0.173 0.000 2.093 221 L HA -0.167 4.175 4.340 0.004 0.000 0.208 221 L C 2.119 179.081 176.870 0.154 0.000 1.085 221 L CA 1.499 56.413 54.840 0.125 0.000 0.755 221 L CB -0.410 41.683 42.059 0.056 0.000 0.904 221 L HN 0.216 nan 8.230 nan 0.000 0.435 222 Q N -1.010 118.868 119.800 0.130 0.000 2.124 222 Q HA -0.173 4.169 4.340 0.004 0.000 0.202 222 Q C 2.219 178.334 176.000 0.192 0.000 0.977 222 Q CA 1.578 57.475 55.803 0.158 0.000 0.850 222 Q CB -0.278 28.521 28.738 0.101 0.000 0.901 222 Q HN 0.679 nan 8.270 nan 0.000 0.429 223 A N 0.928 123.841 122.820 0.156 0.000 1.873 223 A HA -0.066 4.257 4.320 0.004 0.000 0.215 223 A C 2.280 179.946 177.584 0.136 0.000 1.186 223 A CA 1.448 53.559 52.037 0.123 0.000 0.616 223 A CB -0.754 18.306 19.000 0.100 0.000 0.823 223 A HN 0.388 nan 8.150 nan 0.000 0.442 224 A N -1.143 121.781 122.820 0.173 0.000 1.902 224 A HA -0.047 4.275 4.320 0.004 0.000 0.217 224 A C 2.051 179.816 177.584 0.302 0.000 1.181 224 A CA 1.653 53.827 52.037 0.230 0.000 0.623 224 A CB -0.742 18.381 19.000 0.205 0.000 0.818 224 A HN 0.656 nan 8.150 nan 0.000 0.443 225 F N 0.889 120.914 119.950 0.124 0.000 2.102 225 F HA -0.141 4.389 4.527 0.004 0.000 0.298 225 F C 2.713 178.581 175.800 0.113 0.000 1.105 225 F CA 1.706 59.771 58.000 0.108 0.000 1.239 225 F CB -0.578 38.453 39.000 0.050 0.000 0.991 225 F HN 0.233 nan 8.300 nan 0.000 0.474 226 S N -0.410 115.301 115.700 0.019 0.000 2.370 226 S HA -0.297 4.175 4.470 0.004 0.000 0.226 226 S C 2.182 176.708 174.600 -0.123 0.000 1.033 226 S CA 1.691 59.838 58.200 -0.089 0.000 1.011 226 S CB -0.614 62.602 63.200 0.028 0.000 0.852 226 S HN 0.707 nan 8.310 nan 0.000 0.457 227 Q N -1.071 118.696 119.800 -0.054 0.000 2.046 227 Q HA -0.151 4.192 4.340 0.004 0.000 0.200 227 Q C 1.775 177.665 176.000 -0.185 0.000 0.975 227 Q CA 1.790 57.526 55.803 -0.112 0.000 0.836 227 Q CB -0.352 28.323 28.738 -0.105 0.000 0.896 227 Q HN 0.739 nan 8.270 nan 0.000 0.428 228 Y N 0.811 121.024 120.300 -0.144 0.000 2.333 228 Y HA -0.172 4.381 4.550 0.004 0.000 0.290 228 Y C 2.377 178.147 175.900 -0.216 0.000 1.144 228 Y CA 1.569 59.582 58.100 -0.144 0.000 1.228 228 Y CB 0.023 38.422 38.460 -0.102 0.000 0.985 228 Y HN 0.140 nan 8.280 nan 0.000 0.542 229 K N 0.704 120.953 120.400 -0.252 0.000 2.057 229 K HA -0.170 4.153 4.320 0.004 0.000 0.206 229 K C 1.860 178.377 176.600 -0.138 0.000 1.050 229 K CA 1.333 57.445 56.287 -0.293 0.000 0.935 229 K CB -0.013 32.197 32.500 -0.483 0.000 0.715 229 K HN 0.192 nan 8.250 nan 0.000 0.439 230 K N 0.314 120.639 120.400 -0.125 0.000 2.057 230 K HA -0.104 4.219 4.320 0.004 0.000 0.207 230 K C 2.037 178.619 176.600 -0.029 0.000 1.049 230 K CA 1.428 57.674 56.287 -0.069 0.000 0.931 230 K CB -0.102 32.346 32.500 -0.086 0.000 0.714 230 K HN -0.002 nan 8.250 nan 0.000 0.440 231 V N 1.662 121.534 119.914 -0.068 0.000 2.343 231 V HA -0.251 3.872 4.120 0.004 0.000 0.247 231 V C 2.367 178.489 176.094 0.047 0.000 1.051 231 V CA 2.090 64.375 62.300 -0.025 0.000 1.036 231 V CB -0.454 31.290 31.823 -0.132 0.000 0.654 231 V HN 0.366 nan 8.190 nan 0.000 0.451 232 E N 0.679 120.889 120.200 0.016 0.000 2.085 232 E HA -0.207 4.145 4.350 0.004 0.000 0.194 232 E C 1.898 178.515 176.600 0.028 0.000 0.994 232 E CA 1.633 58.046 56.400 0.021 0.000 0.801 232 E CB -0.409 29.286 29.700 -0.008 0.000 0.743 232 E HN 0.603 nan 8.360 nan 0.000 0.453 233 L N -0.326 120.921 121.223 0.040 0.000 2.478 233 L HA 0.085 4.427 4.340 0.004 0.000 0.223 233 L C 0.559 177.490 176.870 0.102 0.000 1.140 233 L CA -0.285 54.591 54.840 0.060 0.000 0.842 233 L CB -0.166 41.927 42.059 0.057 0.000 0.953 233 L HN 0.099 nan 8.230 nan 0.000 0.452 234 F N 3.297 123.235 119.950 -0.020 0.000 2.411 234 F HA 0.357 4.886 4.527 0.003 0.000 0.355 234 F C -1.672 174.121 175.800 -0.011 0.000 1.117 234 F CA -2.390 55.600 58.000 -0.016 0.000 1.139 234 F CB 0.953 39.937 39.000 -0.028 0.000 1.120 234 F HN -0.177 nan 8.300 nan 0.000 0.493 235 P HA 0.188 nan 4.420 nan 0.000 0.290 235 P C -0.541 176.614 177.300 -0.241 0.000 1.447 235 P CA 0.178 62.883 63.100 -0.659 0.000 1.127 235 P CB 0.455 31.564 31.700 -0.986 0.000 1.555 236 N N 0.362 118.968 118.700 -0.156 0.000 2.235 236 N HA 0.170 4.913 4.740 0.004 0.000 0.209 236 N C 0.832 176.340 175.510 -0.005 0.000 1.122 236 N CA 0.330 53.334 53.050 -0.076 0.000 0.845 236 N CB 1.188 39.629 38.487 -0.077 0.000 1.004 236 N HN 0.203 nan 8.380 nan 0.000 0.499 237 G N -0.186 108.628 108.800 0.025 0.000 2.658 237 G HA2 0.689 4.651 3.960 0.004 0.000 0.292 237 G HA3 0.689 4.651 3.960 0.004 0.000 0.292 237 G C -1.278 173.685 174.900 0.105 0.000 1.320 237 G CA -0.305 44.844 45.100 0.082 0.000 0.933 237 G HN -0.001 nan 8.290 nan 0.000 0.476 238 Q N -0.444 119.446 119.800 0.151 0.000 2.295 238 Q HA 0.468 4.810 4.340 0.004 0.000 0.268 238 Q C -0.779 175.304 176.000 0.138 0.000 1.010 238 Q CA -0.700 55.195 55.803 0.154 0.000 0.856 238 Q CB 2.451 31.306 28.738 0.196 0.000 1.349 238 Q HN 0.784 nan 8.270 nan 0.000 0.412 239 S N 0.383 116.130 115.700 0.078 0.000 2.525 239 S HA 0.814 5.286 4.470 0.004 0.000 0.290 239 S C -0.714 173.901 174.600 0.025 0.000 1.152 239 S CA -0.741 57.474 58.200 0.025 0.000 1.072 239 S CB 1.934 65.143 63.200 0.014 0.000 1.027 239 S HN 0.462 nan 8.310 nan 0.000 0.500 240 V N 3.054 122.954 119.914 -0.023 0.000 2.624 240 V HA 0.645 4.767 4.120 0.004 0.000 0.294 240 V C 0.581 176.647 176.094 -0.048 0.000 1.077 240 V CA 0.837 63.131 62.300 -0.010 0.000 0.905 240 V CB 0.596 32.440 31.823 0.035 0.000 1.025 240 V HN 1.938 nan 8.190 nan 0.000 0.440 241 G N 6.088 114.872 108.800 -0.027 0.000 2.556 241 G HA2 -0.271 3.691 3.960 0.004 0.000 0.283 241 G HA3 -0.271 3.691 3.960 0.004 0.000 0.283 241 G C 0.371 175.250 174.900 -0.035 0.000 1.177 241 G CA 0.748 45.829 45.100 -0.032 0.000 0.978 241 G HN 0.935 nan 8.290 nan 0.000 0.554 242 E N 0.808 120.981 120.200 -0.045 0.000 2.463 242 E HA 0.173 4.525 4.350 0.004 0.000 0.193 242 E C 0.964 177.527 176.600 -0.063 0.000 1.041 242 E CA 0.175 56.553 56.400 -0.036 0.000 0.879 242 E CB 0.391 30.074 29.700 -0.027 0.000 0.997 242 E HN 0.441 nan 8.360 nan 0.000 0.478 243 K N 1.495 121.823 120.400 -0.120 0.000 2.110 243 K HA 0.433 4.755 4.320 0.004 0.000 0.263 243 K C -0.883 175.571 176.600 -0.242 0.000 0.975 243 K CA -0.378 55.779 56.287 -0.217 0.000 0.895 243 K CB 0.948 33.234 32.500 -0.356 0.000 1.060 243 K HN -0.093 nan 8.250 nan 0.000 0.448 244 I N 4.010 124.443 120.570 -0.229 0.000 2.499 244 I HA 0.294 4.466 4.170 0.004 0.000 0.288 244 I C -1.153 174.898 176.117 -0.109 0.000 1.048 244 I CA -0.865 60.368 61.300 -0.111 0.000 1.062 244 I CB 1.305 39.340 38.000 0.058 0.000 1.238 244 I HN 0.494 nan 8.210 nan 0.000 0.426 245 F N 5.134 125.139 119.950 0.092 0.000 2.422 245 F HA 0.581 5.109 4.527 0.002 0.000 0.333 245 F C 0.204 176.065 175.800 0.102 0.000 1.095 245 F CA -0.686 57.355 58.000 0.068 0.000 1.038 245 F CB 1.507 40.519 39.000 0.021 0.000 1.156 245 F HN 0.254 nan 8.300 nan 0.000 0.483 246 K N 1.220 121.818 120.400 0.331 0.000 2.553 246 K HA 0.364 4.686 4.320 0.004 0.000 0.250 246 K C -1.040 175.635 176.600 0.124 0.000 0.953 246 K CA -0.476 55.940 56.287 0.216 0.000 0.800 246 K CB 1.957 34.605 32.500 0.246 0.000 1.243 246 K HN 0.689 nan 8.250 nan 0.000 0.435 247 T N 1.771 116.341 114.554 0.026 0.000 2.907 247 T HA 0.450 4.802 4.350 0.004 0.000 0.284 247 T C 0.952 175.568 174.700 -0.140 0.000 1.004 247 T CA 0.034 62.093 62.100 -0.068 0.000 1.063 247 T CB 1.316 70.130 68.868 -0.090 0.000 0.992 247 T HN 0.651 nan 8.240 nan 0.000 0.483 248 A N 2.493 125.129 122.820 -0.306 0.000 2.119 248 A HA 0.430 4.753 4.320 0.004 0.000 0.216 248 A C 1.846 179.108 177.584 -0.536 0.000 1.152 248 A CA 0.984 52.703 52.037 -0.530 0.000 0.708 248 A CB -0.896 17.444 19.000 -1.100 0.000 0.805 248 A HN 1.867 nan 8.150 nan 0.000 0.460 249 G N -2.043 106.528 108.800 -0.381 0.000 2.157 249 G HA2 -0.220 3.742 3.960 0.004 0.000 0.248 249 G HA3 -0.220 3.742 3.960 0.004 0.000 0.248 249 G C 0.044 174.917 174.900 -0.046 0.000 0.979 249 G CA 0.515 45.516 45.100 -0.165 0.000 0.650 249 G HN 1.385 nan 8.290 nan 0.000 0.529 250 F N -1.186 118.771 119.950 0.011 0.000 2.664 250 F HA 0.852 5.382 4.527 0.005 0.000 0.317 250 F C -0.053 175.759 175.800 0.021 0.000 1.108 250 F CA -1.732 56.276 58.000 0.013 0.000 0.957 250 F CB 0.978 39.987 39.000 0.016 0.000 1.365 250 F HN 0.594 nan 8.300 nan 0.000 0.475 251 V N -0.400 119.732 119.914 0.363 0.000 2.713 251 V HA 0.878 5.000 4.120 0.004 0.000 0.307 251 V C -0.791 175.485 176.094 0.303 0.000 1.052 251 V CA -0.753 61.694 62.300 0.245 0.000 0.967 251 V CB 1.588 33.486 31.823 0.125 0.000 1.019 251 V HN 0.876 nan 8.190 nan 0.000 0.459 252 K N 2.292 122.854 120.400 0.271 0.000 2.575 252 K HA 0.576 4.898 4.320 0.004 0.000 0.279 252 K C -3.116 173.666 176.600 0.303 0.000 0.969 252 K CA -1.719 54.716 56.287 0.247 0.000 0.868 252 K CB 2.382 35.033 32.500 0.252 0.000 1.457 252 K HN 0.436 nan 8.250 nan 0.000 0.426 253 P HA 0.156 nan 4.420 nan 0.000 0.272 253 P C 0.602 177.996 177.300 0.157 0.000 1.240 253 P CA -0.378 62.887 63.100 0.275 0.000 0.791 253 P CB 0.345 32.140 31.700 0.158 0.000 0.978 254 F N 1.462 121.264 119.950 -0.247 0.000 2.065 254 F HA -0.284 4.245 4.527 0.003 0.000 0.298 254 F C 2.048 177.693 175.800 -0.258 0.000 1.112 254 F CA 2.413 60.041 58.000 -0.621 0.000 1.212 254 F CB -1.193 37.281 39.000 -0.877 0.000 0.975 254 F HN 0.206 nan 8.300 nan 0.000 0.476 255 T N 0.071 114.556 114.554 -0.116 0.000 2.720 255 T HA -0.231 4.122 4.350 0.004 0.000 0.268 255 T C 1.738 176.325 174.700 -0.189 0.000 1.037 255 T CA 1.919 63.921 62.100 -0.163 0.000 1.144 255 T CB -0.387 68.485 68.868 0.006 0.000 0.864 255 T HN 0.430 nan 8.240 nan 0.000 0.444 256 E N 0.759 120.901 120.200 -0.096 0.000 2.106 256 E HA 0.004 4.356 4.350 0.004 0.000 0.192 256 E C 2.553 179.116 176.600 -0.061 0.000 0.984 256 E CA 0.846 57.219 56.400 -0.046 0.000 0.806 256 E CB -0.177 29.534 29.700 0.018 0.000 0.750 256 E HN 0.481 nan 8.360 nan 0.000 0.458 257 A N 1.263 124.021 122.820 -0.103 0.000 1.898 257 A HA -0.255 4.067 4.320 0.004 0.000 0.216 257 A C 2.129 179.583 177.584 -0.218 0.000 1.181 257 A CA 1.522 53.504 52.037 -0.092 0.000 0.620 257 A CB -0.489 18.485 19.000 -0.043 0.000 0.819 257 A HN 0.213 nan 8.150 nan 0.000 0.442 258 Q N -0.937 118.590 119.800 -0.454 0.000 2.124 258 Q HA -0.178 4.165 4.340 0.004 0.000 0.202 258 Q C 1.949 177.813 176.000 -0.227 0.000 0.977 258 Q CA 1.668 57.199 55.803 -0.454 0.000 0.850 258 Q CB -0.209 28.081 28.738 -0.746 0.000 0.901 258 Q HN 0.522 nan 8.270 nan 0.000 0.429 259 L N 0.451 121.572 121.223 -0.171 0.000 2.056 259 L HA -0.118 4.225 4.340 0.004 0.000 0.207 259 L C 2.014 178.861 176.870 -0.038 0.000 1.078 259 L CA 1.430 56.221 54.840 -0.083 0.000 0.749 259 L CB -0.410 41.615 42.059 -0.056 0.000 0.901 259 L HN 0.294 nan 8.230 nan 0.000 0.433 260 L N -1.572 119.639 121.223 -0.020 0.000 2.012 260 L HA -0.306 4.036 4.340 0.004 0.000 0.210 260 L C 2.586 179.474 176.870 0.030 0.000 1.073 260 L CA 1.613 56.474 54.840 0.034 0.000 0.748 260 L CB -0.750 41.359 42.059 0.083 0.000 0.891 260 L HN 0.383 nan 8.230 nan 0.000 0.431 261 c N -1.022 117.563 118.600 -0.025 0.000 2.446 261 c HA -0.136 4.437 4.570 0.004 0.000 0.277 261 c C 2.924 176.994 174.090 -0.033 0.000 1.275 261 c CA 1.235 57.533 56.329 -0.052 0.000 1.727 261 c CB -0.901 41.523 42.510 -0.143 0.000 2.010 261 c HN 0.529 nan 8.230 nan 0.000 0.486 262 T N 0.627 115.155 114.554 -0.043 0.000 2.708 262 T HA -0.221 4.131 4.350 0.004 0.000 0.266 262 T C 1.794 176.505 174.700 0.018 0.000 1.037 262 T CA 1.450 63.537 62.100 -0.022 0.000 1.146 262 T CB -0.351 68.497 68.868 -0.034 0.000 0.865 262 T HN 0.631 nan 8.240 nan 0.000 0.435 263 Q N 0.371 120.185 119.800 0.024 0.000 2.226 263 Q HA 0.061 4.404 4.340 0.004 0.000 0.204 263 Q C 2.300 178.343 176.000 0.072 0.000 0.975 263 Q CA 1.092 56.919 55.803 0.040 0.000 0.866 263 Q CB -0.161 28.598 28.738 0.035 0.000 0.915 263 Q HN 0.521 nan 8.270 nan 0.000 0.440 264 A N -0.360 122.529 122.820 0.114 0.000 2.251 264 A HA 0.309 4.631 4.320 0.004 0.000 0.209 264 A C 1.406 179.145 177.584 0.258 0.000 1.187 264 A CA 0.728 52.880 52.037 0.192 0.000 0.823 264 A CB -0.102 19.080 19.000 0.303 0.000 0.846 264 A HN 0.428 nan 8.150 nan 0.000 0.486 265 G N -2.536 106.370 108.800 0.176 0.000 2.141 265 G HA2 0.029 3.991 3.960 0.004 0.000 0.242 265 G HA3 0.029 3.991 3.960 0.004 0.000 0.242 265 G C 0.676 175.685 174.900 0.182 0.000 0.982 265 G CA 0.387 45.587 45.100 0.166 0.000 0.662 265 G HN 1.432 nan 8.290 nan 0.000 0.527 266 G N -0.956 107.891 108.800 0.078 0.000 3.252 266 G HA2 0.894 4.857 3.960 0.004 0.000 0.181 266 G HA3 0.894 4.857 3.960 0.004 0.000 0.181 266 G C -0.403 174.370 174.900 -0.211 0.000 1.187 266 G CA 0.487 45.459 45.100 -0.214 0.000 0.886 266 G HN 1.301 nan 8.290 nan 0.000 0.615 267 Q N -1.477 118.139 119.800 -0.307 0.000 2.630 267 Q HA 0.571 4.914 4.340 0.004 0.000 0.295 267 Q C -1.272 174.620 176.000 -0.181 0.000 0.944 267 Q CA -0.946 54.750 55.803 -0.178 0.000 0.766 267 Q CB 1.368 30.048 28.738 -0.096 0.000 1.471 267 Q HN 0.405 nan 8.270 nan 0.000 0.416 268 L N 1.518 122.676 121.223 -0.107 0.000 2.483 268 L HA 0.332 4.675 4.340 0.004 0.000 0.275 268 L C 0.480 177.350 176.870 0.001 0.000 1.220 268 L CA -0.013 54.788 54.840 -0.064 0.000 0.833 268 L CB 0.451 42.486 42.059 -0.040 0.000 1.102 268 L HN 0.888 nan 8.230 nan 0.000 0.490 269 A N 2.429 125.268 122.820 0.033 0.000 2.580 269 A HA 0.128 4.450 4.320 0.004 0.000 0.244 269 A C 0.303 177.955 177.584 0.114 0.000 1.045 269 A CA 0.314 52.432 52.037 0.134 0.000 0.761 269 A CB -0.169 18.778 19.000 -0.087 0.000 0.962 269 A HN 0.640 nan 8.150 nan 0.000 0.512 270 S N 5.156 120.995 115.700 0.232 0.000 2.112 270 S HA 0.345 4.817 4.470 0.004 0.000 0.151 270 S C -2.764 171.990 174.600 0.258 0.000 1.723 270 S CA -0.790 57.528 58.200 0.198 0.000 1.263 270 S CB 0.839 64.120 63.200 0.135 0.000 1.194 270 S HN 0.718 nan 8.310 nan 0.000 0.419 271 P HA 0.167 nan 4.420 nan 0.000 0.266 271 P C -0.220 177.284 177.300 0.340 0.000 1.215 271 P CA -0.117 63.183 63.100 0.334 0.000 0.763 271 P CB 0.653 32.560 31.700 0.345 0.000 0.806 272 R N 1.318 121.895 120.500 0.130 0.000 2.472 272 R HA 0.219 4.561 4.340 0.004 0.000 0.279 272 R C 0.535 176.759 176.300 -0.127 0.000 0.953 272 R CA -0.021 56.147 56.100 0.114 0.000 1.088 272 R CB 0.364 30.678 30.300 0.024 0.000 1.197 272 R HN 0.644 nan 8.270 nan 0.000 0.536 273 S N -2.433 112.936 115.700 -0.550 0.000 2.611 273 S HA 0.466 4.939 4.470 0.004 0.000 0.268 273 S C 0.483 174.453 174.600 -1.049 0.000 1.156 273 S CA -0.449 57.298 58.200 -0.755 0.000 0.817 273 S CB 1.354 64.390 63.200 -0.274 0.000 1.122 273 S HN -0.044 nan 8.310 nan 0.000 0.466 274 A N 1.054 123.484 122.820 -0.650 0.000 1.933 274 A HA 0.269 4.591 4.320 0.004 0.000 0.218 274 A C 2.302 179.798 177.584 -0.147 0.000 1.175 274 A CA 2.159 54.031 52.037 -0.275 0.000 0.628 274 A CB -1.617 17.361 19.000 -0.036 0.000 0.814 274 A HN 1.624 nan 8.150 nan 0.000 0.444 275 A N -0.110 122.635 122.820 -0.124 0.000 1.902 275 A HA -0.171 4.151 4.320 0.004 0.000 0.217 275 A C 1.936 179.520 177.584 -0.000 0.000 1.181 275 A CA 1.585 53.596 52.037 -0.043 0.000 0.623 275 A CB -0.517 18.462 19.000 -0.035 0.000 0.818 275 A HN 0.633 nan 8.150 nan 0.000 0.443 276 E N -0.615 119.575 120.200 -0.018 0.000 2.106 276 E HA -0.201 4.151 4.350 0.004 0.000 0.192 276 E C 1.904 178.603 176.600 0.165 0.000 0.984 276 E CA 1.193 57.679 56.400 0.143 0.000 0.806 276 E CB -0.250 29.535 29.700 0.142 0.000 0.750 276 E HN 0.683 nan 8.360 nan 0.000 0.458 277 N N 0.758 119.483 118.700 0.041 0.000 2.166 277 N HA -0.132 4.611 4.740 0.004 0.000 0.186 277 N C 1.678 177.228 175.510 0.066 0.000 1.019 277 N CA 1.331 54.447 53.050 0.109 0.000 0.856 277 N CB -0.031 38.592 38.487 0.226 0.000 0.993 277 N HN 0.137 nan 8.380 nan 0.000 0.426 278 A N 0.187 123.038 122.820 0.052 0.000 1.930 278 A HA 0.065 4.387 4.320 0.004 0.000 0.217 278 A C 2.290 179.901 177.584 0.045 0.000 1.175 278 A CA 1.697 53.761 52.037 0.045 0.000 0.627 278 A CB -1.101 17.921 19.000 0.037 0.000 0.815 278 A HN 0.408 nan 8.150 nan 0.000 0.443 279 A N -0.329 122.539 122.820 0.081 0.000 1.877 279 A HA -0.045 4.278 4.320 0.004 0.000 0.216 279 A C 2.129 179.733 177.584 0.033 0.000 1.186 279 A CA 1.744 53.855 52.037 0.123 0.000 0.620 279 A CB -0.692 18.468 19.000 0.267 0.000 0.822 279 A HN 0.744 nan 8.150 nan 0.000 0.443 280 L N -0.096 121.036 121.223 -0.151 0.000 2.083 280 L HA -0.200 4.142 4.340 0.004 0.000 0.209 280 L C 2.459 179.209 176.870 -0.199 0.000 1.083 280 L CA 2.602 57.164 54.840 -0.463 0.000 0.752 280 L CB -0.758 40.837 42.059 -0.772 0.000 0.899 280 L HN 0.608 nan 8.230 nan 0.000 0.433 281 Q N -0.992 118.757 119.800 -0.084 0.000 2.135 281 Q HA -0.279 4.063 4.340 0.004 0.000 0.204 281 Q C 2.205 178.196 176.000 -0.016 0.000 0.981 281 Q CA 1.982 57.771 55.803 -0.024 0.000 0.856 281 Q CB -0.094 28.658 28.738 0.023 0.000 0.902 281 Q HN 0.685 nan 8.270 nan 0.000 0.425 282 Q N -0.081 119.715 119.800 -0.007 0.000 2.096 282 Q HA -0.178 4.164 4.340 0.004 0.000 0.204 282 Q C 2.190 178.187 176.000 -0.004 0.000 0.982 282 Q CA 1.403 57.211 55.803 0.009 0.000 0.850 282 Q CB -0.053 28.703 28.738 0.030 0.000 0.901 282 Q HN 0.437 nan 8.270 nan 0.000 0.422 283 L N -0.361 120.846 121.223 -0.026 0.000 2.056 283 L HA -0.161 4.182 4.340 0.004 0.000 0.207 283 L C 2.323 179.166 176.870 -0.044 0.000 1.078 283 L CA 0.630 55.448 54.840 -0.036 0.000 0.749 283 L CB -0.324 41.703 42.059 -0.054 0.000 0.901 283 L HN 0.101 nan 8.230 nan 0.000 0.433 284 V N -0.745 119.136 119.914 -0.055 0.000 2.343 284 V HA -0.251 3.872 4.120 0.004 0.000 0.247 284 V C 2.405 178.492 176.094 -0.013 0.000 1.051 284 V CA 1.490 63.766 62.300 -0.040 0.000 1.036 284 V CB -0.283 31.517 31.823 -0.037 0.000 0.654 284 V HN 0.192 nan 8.190 nan 0.000 0.451 285 V N 0.312 120.224 119.914 -0.003 0.000 2.295 285 V HA -0.246 3.876 4.120 0.004 0.000 0.246 285 V C 2.738 178.832 176.094 0.001 0.000 1.049 285 V CA 2.007 64.311 62.300 0.007 0.000 1.024 285 V CB -1.159 30.672 31.823 0.013 0.000 0.648 285 V HN 0.557 nan 8.190 nan 0.000 0.447 286 A N -0.527 122.290 122.820 -0.004 0.000 1.940 286 A HA -0.208 4.114 4.320 0.004 0.000 0.219 286 A C 2.179 179.753 177.584 -0.017 0.000 1.176 286 A CA 1.714 53.746 52.037 -0.008 0.000 0.631 286 A CB -0.310 18.682 19.000 -0.014 0.000 0.814 286 A HN 0.430 nan 8.150 nan 0.000 0.446 287 K N -1.310 119.077 120.400 -0.022 0.000 2.379 287 K HA 0.022 4.344 4.320 0.004 0.000 0.194 287 K C 0.380 176.973 176.600 -0.012 0.000 1.031 287 K CA 0.477 56.751 56.287 -0.022 0.000 1.037 287 K CB -0.260 32.220 32.500 -0.034 0.000 0.824 287 K HN 0.527 nan 8.250 nan 0.000 0.516 288 N N 2.218 120.914 118.700 -0.006 0.000 2.725 288 N HA -0.174 4.569 4.740 0.004 0.000 0.251 288 N C -1.439 174.072 175.510 0.002 0.000 1.031 288 N CA 0.639 53.690 53.050 0.001 0.000 0.720 288 N CB -0.519 37.968 38.487 0.000 0.000 0.930 288 N HN 0.096 nan 8.380 nan 0.000 0.543 289 E N -0.629 119.570 120.200 -0.002 0.000 2.287 289 E HA 0.501 4.853 4.350 0.004 0.000 0.274 289 E C -0.465 176.127 176.600 -0.014 0.000 0.896 289 E CA -0.382 56.015 56.400 -0.005 0.000 0.788 289 E CB 1.355 31.046 29.700 -0.014 0.000 1.244 289 E HN 0.374 nan 8.360 nan 0.000 0.408 290 A N 2.048 124.870 122.820 0.004 0.000 2.498 290 A HA 0.559 4.881 4.320 0.004 0.000 0.239 290 A C 0.053 177.557 177.584 -0.134 0.000 1.068 290 A CA 0.418 52.444 52.037 -0.019 0.000 0.766 290 A CB 0.328 19.364 19.000 0.061 0.000 1.003 290 A HN 0.569 nan 8.150 nan 0.000 0.497 291 A N 1.361 124.078 122.820 -0.172 0.000 2.384 291 A HA 0.771 5.093 4.320 0.004 0.000 0.312 291 A C -0.684 176.776 177.584 -0.207 0.000 1.113 291 A CA -0.567 51.360 52.037 -0.185 0.000 0.779 291 A CB 0.536 19.458 19.000 -0.130 0.000 1.307 291 A HN 0.649 nan 8.150 nan 0.000 0.436 292 F N 0.550 120.457 119.950 -0.072 0.000 2.389 292 F HA 0.491 5.021 4.527 0.004 0.000 0.337 292 F C 0.583 176.323 175.800 -0.100 0.000 1.112 292 F CA -0.093 57.882 58.000 -0.042 0.000 1.192 292 F CB 0.796 39.859 39.000 0.105 0.000 1.185 292 F HN 0.349 nan 8.300 nan 0.000 0.552 293 L N 1.157 122.450 121.223 0.116 0.000 2.335 293 L HA 0.338 4.680 4.340 0.004 0.000 0.268 293 L C 1.209 178.148 176.870 0.115 0.000 1.016 293 L CA -0.476 54.327 54.840 -0.062 0.000 0.805 293 L CB 1.555 43.374 42.059 -0.399 0.000 1.311 293 L HN 0.686 nan 8.230 nan 0.000 0.456 294 S N -0.609 115.150 115.700 0.098 0.000 2.470 294 S HA 0.059 4.532 4.470 0.004 0.000 0.225 294 S C 0.637 175.375 174.600 0.231 0.000 1.006 294 S CA -0.026 58.296 58.200 0.204 0.000 0.934 294 S CB -0.130 63.164 63.200 0.156 0.000 0.778 294 S HN 0.422 nan 8.310 nan 0.000 0.517 295 M N 3.044 122.709 119.600 0.109 0.000 2.238 295 M HA 0.428 4.911 4.480 0.004 0.000 0.347 295 M C 0.375 176.762 176.300 0.143 0.000 1.173 295 M CA 0.360 55.715 55.300 0.092 0.000 1.147 295 M CB 0.949 33.542 32.600 -0.011 0.000 1.547 295 M HN 0.399 nan 8.290 nan 0.000 0.455 296 T N -2.412 112.219 114.554 0.127 0.000 2.864 296 T HA 0.620 4.972 4.350 0.004 0.000 0.299 296 T C -0.812 173.719 174.700 -0.282 0.000 1.166 296 T CA -0.955 61.134 62.100 -0.019 0.000 1.007 296 T CB 1.636 70.374 68.868 -0.217 0.000 1.219 296 T HN 0.751 nan 8.240 nan 0.000 0.506 297 D N 0.199 120.189 120.400 -0.683 0.000 2.788 297 D HA 0.235 4.877 4.640 0.004 0.000 0.289 297 D C 0.873 176.925 176.300 -0.414 0.000 1.340 297 D CA -0.499 53.036 54.000 -0.775 0.000 0.831 297 D CB 0.090 40.013 40.800 -1.462 0.000 1.103 297 D HN 0.352 nan 8.370 nan 0.000 0.476 298 S N 0.633 116.168 115.700 -0.276 0.000 2.383 298 S HA -0.113 4.359 4.470 0.004 0.000 0.227 298 S C 1.740 176.260 174.600 -0.133 0.000 1.026 298 S CA 0.845 58.938 58.200 -0.178 0.000 0.981 298 S CB 0.185 63.304 63.200 -0.134 0.000 0.818 298 S HN 0.354 nan 8.310 nan 0.000 0.472 299 K N 0.382 120.709 120.400 -0.122 0.000 2.031 299 K HA 0.044 4.366 4.320 0.004 0.000 0.205 299 K C 0.099 176.645 176.600 -0.091 0.000 1.049 299 K CA 0.925 57.162 56.287 -0.084 0.000 0.939 299 K CB 0.010 32.474 32.500 -0.061 0.000 0.717 299 K HN 0.131 nan 8.250 nan 0.000 0.438 300 T N 1.592 116.074 114.554 -0.121 0.000 2.963 300 T HA 0.101 4.453 4.350 0.004 0.000 0.328 300 T C -1.137 173.464 174.700 -0.165 0.000 1.048 300 T CA -0.677 61.356 62.100 -0.112 0.000 1.033 300 T CB 1.616 70.435 68.868 -0.081 0.000 1.010 300 T HN 0.022 nan 8.240 nan 0.000 0.469 301 E N 1.899 122.006 120.200 -0.154 0.000 2.608 301 E HA 0.296 4.648 4.350 0.004 0.000 0.259 301 E C 1.416 177.917 176.600 -0.165 0.000 0.951 301 E CA 1.768 58.060 56.400 -0.180 0.000 0.945 301 E CB -0.280 29.348 29.700 -0.119 0.000 0.916 301 E HN 0.902 nan 8.360 nan 0.000 0.477 302 G N 4.413 113.082 108.800 -0.218 0.000 2.241 302 G HA2 -0.286 3.676 3.960 0.004 0.000 0.244 302 G HA3 -0.286 3.676 3.960 0.004 0.000 0.244 302 G C -0.060 174.805 174.900 -0.059 0.000 0.998 302 G CA 0.350 45.388 45.100 -0.105 0.000 0.621 302 G HN 0.492 nan 8.290 nan 0.000 0.519 303 K N 0.647 120.953 120.400 -0.158 0.000 2.473 303 K HA 0.530 4.852 4.320 0.004 0.000 0.246 303 K C -0.794 175.726 176.600 -0.133 0.000 1.011 303 K CA -0.624 55.630 56.287 -0.055 0.000 0.984 303 K CB 0.666 33.139 32.500 -0.045 0.000 1.250 303 K HN 0.101 nan 8.250 nan 0.000 0.454 304 F N 1.641 121.613 119.950 0.038 0.000 2.412 304 F HA 0.149 4.679 4.527 0.006 0.000 0.348 304 F C 1.353 177.110 175.800 -0.072 0.000 1.102 304 F CA 0.118 58.132 58.000 0.023 0.000 1.196 304 F CB 1.134 40.225 39.000 0.151 0.000 1.144 304 F HN 0.394 nan 8.300 nan 0.000 0.541 305 T N -0.351 114.213 114.554 0.017 0.000 2.883 305 T HA 0.579 4.932 4.350 0.004 0.000 0.296 305 T C -0.912 173.716 174.700 -0.121 0.000 1.117 305 T CA -0.913 61.128 62.100 -0.098 0.000 1.006 305 T CB 1.062 69.921 68.868 -0.014 0.000 1.191 305 T HN 0.242 nan 8.240 nan 0.000 0.508 306 Y N 0.878 121.245 120.300 0.110 0.000 2.295 306 Y HA 0.351 4.903 4.550 0.003 0.000 0.331 306 Y C -1.323 174.621 175.900 0.073 0.000 1.311 306 Y CA -1.926 56.228 58.100 0.090 0.000 1.430 306 Y CB -0.119 38.388 38.460 0.078 0.000 1.339 306 Y HN 0.438 nan 8.280 nan 0.000 0.552 307 P HA -0.187 nan 4.420 nan 0.000 0.218 307 P C 1.188 178.557 177.300 0.115 0.000 1.146 307 P CA 2.413 65.599 63.100 0.143 0.000 0.820 307 P CB -0.079 31.686 31.700 0.108 0.000 0.778 308 T N -5.975 108.662 114.554 0.138 0.000 3.113 308 T HA 0.243 4.595 4.350 0.004 0.000 0.256 308 T C 1.611 176.371 174.700 0.100 0.000 1.131 308 T CA 0.747 62.908 62.100 0.102 0.000 1.074 308 T CB -0.665 68.259 68.868 0.093 0.000 0.944 308 T HN 0.239 nan 8.240 nan 0.000 0.516 309 G N 1.156 110.026 108.800 0.117 0.000 2.194 309 G HA2 -0.249 3.713 3.960 0.004 0.000 0.236 309 G HA3 -0.249 3.713 3.960 0.004 0.000 0.236 309 G C -0.130 174.831 174.900 0.101 0.000 0.987 309 G CA 0.114 45.263 45.100 0.083 0.000 0.635 309 G HN 0.888 nan 8.290 nan 0.000 0.520 310 E N 1.368 121.671 120.200 0.171 0.000 2.392 310 E HA 0.494 4.847 4.350 0.004 0.000 0.264 310 E C 0.475 177.184 176.600 0.183 0.000 1.024 310 E CA 0.087 56.612 56.400 0.209 0.000 0.903 310 E CB 0.355 30.232 29.700 0.295 0.000 0.963 310 E HN 0.201 nan 8.360 nan 0.000 0.432 311 S N 3.142 118.922 115.700 0.133 0.000 2.593 311 S HA 0.168 4.640 4.470 0.004 0.000 0.269 311 S C 0.240 174.888 174.600 0.080 0.000 1.334 311 S CA -0.678 57.564 58.200 0.071 0.000 1.015 311 S CB 0.436 63.686 63.200 0.084 0.000 0.912 311 S HN 0.425 nan 8.310 nan 0.000 0.541 312 L N 2.306 123.513 121.223 -0.027 0.000 2.525 312 L HA 0.043 4.385 4.340 0.004 0.000 0.278 312 L C 1.298 178.303 176.870 0.226 0.000 1.218 312 L CA -0.240 54.610 54.840 0.018 0.000 0.878 312 L CB 0.109 42.203 42.059 0.057 0.000 1.127 312 L HN 0.646 nan 8.230 nan 0.000 0.492 313 V N 0.649 120.794 119.914 0.385 0.000 3.578 313 V HA 0.219 4.342 4.120 0.004 0.000 0.290 313 V C -0.203 176.071 176.094 0.300 0.000 1.376 313 V CA -0.074 62.401 62.300 0.292 0.000 1.083 313 V CB -0.444 31.541 31.823 0.269 0.000 0.911 313 V HN 0.703 nan 8.190 nan 0.000 0.433 314 Y N 0.772 121.170 120.300 0.163 0.000 2.521 314 Y HA 0.676 5.227 4.550 0.002 0.000 0.332 314 Y C -0.865 174.990 175.900 -0.075 0.000 1.121 314 Y CA -0.133 57.994 58.100 0.046 0.000 1.037 314 Y CB 1.818 40.327 38.460 0.081 0.000 1.330 314 Y HN 0.243 nan 8.280 nan 0.000 0.452 315 S N 3.293 118.209 115.700 -1.306 0.000 2.550 315 S HA 0.508 4.981 4.470 0.004 0.000 0.270 315 S C -1.640 171.716 174.600 -2.073 0.000 1.145 315 S CA -0.877 56.270 58.200 -1.755 0.000 0.852 315 S CB 1.884 64.545 63.200 -0.897 0.000 1.119 315 S HN 0.711 nan 8.310 nan 0.000 0.465 316 N N 0.380 117.551 118.700 -2.548 0.000 2.628 316 N HA 0.307 5.050 4.740 0.004 0.000 0.299 316 N C -1.708 173.186 175.510 -1.027 0.000 1.834 316 N CA -0.513 51.621 53.050 -1.526 0.000 0.871 316 N CB 0.125 37.833 38.487 -1.298 0.000 1.377 316 N HN 0.729 nan 8.380 nan 0.000 0.493 317 W N 1.681 122.632 121.300 -0.582 0.000 2.223 317 W HA 0.372 5.035 4.660 0.005 0.000 0.334 317 W C 1.129 177.572 176.519 -0.126 0.000 1.334 317 W CA -0.717 56.492 57.345 -0.227 0.000 1.246 317 W CB 0.481 29.843 29.460 -0.165 0.000 1.184 317 W HN 0.176 nan 8.180 nan 0.000 0.563 318 A N 5.150 128.130 122.820 0.266 0.000 2.366 318 A HA 0.359 4.682 4.320 0.004 0.000 0.249 318 A C -2.187 175.486 177.584 0.150 0.000 1.084 318 A CA -1.328 50.827 52.037 0.197 0.000 0.794 318 A CB -0.435 18.741 19.000 0.294 0.000 1.034 318 A HN 0.422 nan 8.150 nan 0.000 0.491 319 P HA 0.225 nan 4.420 nan 0.000 0.261 319 P C 0.945 178.274 177.300 0.047 0.000 1.183 319 P CA 2.078 65.210 63.100 0.054 0.000 0.761 319 P CB 0.478 32.200 31.700 0.037 0.000 0.785 320 G N 1.410 110.218 108.800 0.014 0.000 2.176 320 G HA2 -0.177 3.785 3.960 0.004 0.000 0.253 320 G HA3 -0.177 3.785 3.960 0.004 0.000 0.253 320 G C 0.060 174.936 174.900 -0.040 0.000 0.979 320 G CA -0.282 44.813 45.100 -0.008 0.000 0.641 320 G HN 0.509 nan 8.290 nan 0.000 0.530 321 E N 0.914 121.089 120.200 -0.041 0.000 2.222 321 E HA 0.544 4.896 4.350 0.004 0.000 0.267 321 E C -2.542 173.747 176.600 -0.518 0.000 0.963 321 E CA -1.967 54.342 56.400 -0.153 0.000 0.837 321 E CB 1.969 31.709 29.700 0.067 0.000 1.183 321 E HN 0.231 nan 8.360 nan 0.000 0.403 322 P HA 0.147 nan 4.420 nan 0.000 0.286 322 P C 0.065 177.179 177.300 -0.310 0.000 1.269 322 P CA -0.267 62.398 63.100 -0.726 0.000 0.787 322 P CB 0.714 31.720 31.700 -1.157 0.000 0.920 323 N N 1.943 120.554 118.700 -0.148 0.000 2.236 323 N HA -0.058 4.684 4.740 0.004 0.000 0.196 323 N C 0.049 175.536 175.510 -0.038 0.000 1.114 323 N CA 0.021 53.024 53.050 -0.078 0.000 0.859 323 N CB -0.597 37.865 38.487 -0.042 0.000 0.982 323 N HN 0.293 nan 8.380 nan 0.000 0.493 324 D N 1.288 121.680 120.400 -0.014 0.000 2.735 324 D HA -0.207 4.435 4.640 0.004 0.000 0.235 324 D C -0.934 175.369 176.300 0.005 0.000 1.175 324 D CA 0.572 54.577 54.000 0.007 0.000 0.683 324 D CB -1.365 39.428 40.800 -0.013 0.000 1.008 324 D HN 0.380 nan 8.370 nan 0.000 0.416 325 D N -0.081 120.329 120.400 0.017 0.000 2.488 325 D HA 0.272 4.915 4.640 0.004 0.000 0.238 325 D C 1.666 177.976 176.300 0.017 0.000 1.138 325 D CA 1.567 55.577 54.000 0.018 0.000 0.873 325 D CB 0.376 41.194 40.800 0.031 0.000 1.183 325 D HN 0.648 nan 8.370 nan 0.000 0.458 326 G N 2.573 111.380 108.800 0.011 0.000 2.175 326 G HA2 -0.297 3.666 3.960 0.004 0.000 0.265 326 G HA3 -0.297 3.666 3.960 0.004 0.000 0.265 326 G C 0.992 175.893 174.900 0.003 0.000 0.979 326 G CA 0.564 45.669 45.100 0.009 0.000 0.663 326 G HN 1.396 nan 8.290 nan 0.000 0.533 327 G N -1.214 107.585 108.800 -0.002 0.000 2.198 327 G HA2 0.111 4.073 3.960 0.004 0.000 0.260 327 G HA3 0.111 4.073 3.960 0.004 0.000 0.260 327 G C 0.615 175.508 174.900 -0.011 0.000 1.025 327 G CA 1.534 46.628 45.100 -0.010 0.000 0.769 327 G HN 2.435 nan 8.290 nan 0.000 0.507 328 S N -1.547 114.152 115.700 -0.002 0.000 2.686 328 S HA 0.461 4.934 4.470 0.004 0.000 0.223 328 S C -0.452 174.156 174.600 0.012 0.000 0.885 328 S CA -0.403 57.796 58.200 -0.002 0.000 1.115 328 S CB 0.544 63.746 63.200 0.004 0.000 1.459 328 S HN 0.404 nan 8.310 nan 0.000 0.444 329 E N 1.172 121.385 120.200 0.022 0.000 2.255 329 E HA 0.297 4.650 4.350 0.004 0.000 0.245 329 E C -0.979 175.665 176.600 0.073 0.000 0.909 329 E CA -0.433 56.002 56.400 0.059 0.000 0.747 329 E CB 1.032 30.783 29.700 0.085 0.000 1.215 329 E HN 0.212 nan 8.360 nan 0.000 0.424 330 D N 0.941 121.348 120.400 0.012 0.000 2.433 330 D HA 0.106 4.749 4.640 0.004 0.000 0.211 330 D C -0.035 176.254 176.300 -0.017 0.000 1.114 330 D CA 0.090 54.058 54.000 -0.052 0.000 0.837 330 D CB 0.359 41.062 40.800 -0.162 0.000 0.984 330 D HN 0.238 nan 8.370 nan 0.000 0.505 331 c N -0.036 118.573 118.600 0.015 0.000 2.505 331 c HA 0.732 5.304 4.570 0.004 0.000 0.358 331 c C 0.018 174.208 174.090 0.167 0.000 1.226 331 c CA -0.665 55.617 56.329 -0.079 0.000 1.900 331 c CB 2.187 44.493 42.510 -0.340 0.000 2.306 331 c HN -0.079 nan 8.230 nan 0.000 0.512 332 V N 1.644 121.630 119.914 0.120 0.000 2.656 332 V HA 0.521 4.644 4.120 0.004 0.000 0.307 332 V C -0.435 175.645 176.094 -0.025 0.000 1.051 332 V CA -0.437 61.864 62.300 0.000 0.000 0.893 332 V CB 1.667 33.316 31.823 -0.290 0.000 0.999 332 V HN 0.993 nan 8.190 nan 0.000 0.426 333 E N 4.507 124.593 120.200 -0.191 0.000 2.244 333 E HA 0.753 5.105 4.350 0.004 0.000 0.266 333 E C -1.189 175.101 176.600 -0.517 0.000 0.914 333 E CA -0.840 55.353 56.400 -0.345 0.000 0.794 333 E CB 3.163 32.625 29.700 -0.396 0.000 1.210 333 E HN 0.636 nan 8.360 nan 0.000 0.414 334 I N 3.052 123.356 120.570 -0.443 0.000 2.406 334 I HA 0.358 4.530 4.170 0.004 0.000 0.290 334 I C -1.232 174.764 176.117 -0.200 0.000 0.999 334 I CA -0.963 60.139 61.300 -0.331 0.000 1.124 334 I CB 0.506 38.365 38.000 -0.235 0.000 1.289 334 I HN 0.522 nan 8.210 nan 0.000 0.441 335 F N 3.795 123.762 119.950 0.029 0.000 2.368 335 F HA 0.217 4.746 4.527 0.002 0.000 0.308 335 F C 2.134 177.936 175.800 0.005 0.000 1.198 335 F CA -0.417 57.588 58.000 0.009 0.000 1.130 335 F CB 0.413 39.430 39.000 0.028 0.000 1.300 335 F HN 0.573 nan 8.300 nan 0.000 0.537 336 T N -2.415 112.275 114.554 0.227 0.000 2.977 336 T HA -0.175 4.177 4.350 0.004 0.000 0.271 336 T C 1.058 175.818 174.700 0.099 0.000 1.105 336 T CA 1.211 63.375 62.100 0.107 0.000 1.116 336 T CB -0.633 68.269 68.868 0.057 0.000 0.878 336 T HN 0.573 nan 8.240 nan 0.000 0.509 337 N N 1.205 119.989 118.700 0.141 0.000 2.322 337 N HA 0.216 4.959 4.740 0.004 0.000 0.194 337 N C 1.557 177.141 175.510 0.123 0.000 1.126 337 N CA 0.594 53.708 53.050 0.107 0.000 0.845 337 N CB -0.320 38.220 38.487 0.088 0.000 0.976 337 N HN 0.586 nan 8.380 nan 0.000 0.475 338 G N -0.081 108.809 108.800 0.151 0.000 2.234 338 G HA2 -0.293 3.670 3.960 0.004 0.000 0.260 338 G HA3 -0.293 3.670 3.960 0.004 0.000 0.260 338 G C -0.006 175.006 174.900 0.187 0.000 0.987 338 G CA 0.335 45.522 45.100 0.146 0.000 0.625 338 G HN 0.391 nan 8.290 nan 0.000 0.532 339 K N -0.141 120.383 120.400 0.205 0.000 2.168 339 K HA 0.412 4.735 4.320 0.004 0.000 0.258 339 K C 0.071 176.818 176.600 0.245 0.000 1.010 339 K CA -0.355 56.036 56.287 0.175 0.000 0.929 339 K CB 0.535 33.170 32.500 0.225 0.000 0.998 339 K HN 0.246 nan 8.250 nan 0.000 0.479 340 W N 0.530 121.726 121.300 -0.173 0.000 2.516 340 W HA 0.361 5.024 4.660 0.006 0.000 0.343 340 W C 0.361 176.825 176.519 -0.091 0.000 1.094 340 W CA -0.784 56.367 57.345 -0.323 0.000 1.250 340 W CB 0.130 29.218 29.460 -0.620 0.000 1.308 340 W HN 0.546 nan 8.180 nan 0.000 0.588 341 N N 1.221 119.955 118.700 0.056 0.000 2.324 341 N HA 0.164 4.907 4.740 0.004 0.000 0.285 341 N C -1.607 174.009 175.510 0.178 0.000 1.076 341 N CA -0.500 52.650 53.050 0.167 0.000 0.864 341 N CB 1.326 39.828 38.487 0.025 0.000 1.632 341 N HN 0.316 nan 8.380 nan 0.000 0.478 342 D N 1.287 121.817 120.400 0.216 0.000 2.350 342 D HA 0.385 5.027 4.640 0.004 0.000 0.249 342 D C -0.219 176.163 176.300 0.136 0.000 1.119 342 D CA -0.048 54.059 54.000 0.178 0.000 0.886 342 D CB 1.396 42.291 40.800 0.159 0.000 1.195 342 D HN 0.530 nan 8.370 nan 0.000 0.437 343 R N 0.718 121.309 120.500 0.152 0.000 2.774 343 R HA 0.651 4.993 4.340 0.004 0.000 0.272 343 R C -1.335 175.062 176.300 0.162 0.000 1.000 343 R CA -0.779 55.407 56.100 0.144 0.000 0.906 343 R CB 1.652 32.026 30.300 0.123 0.000 1.227 343 R HN 0.527 nan 8.270 nan 0.000 0.468 344 A N 1.768 124.669 122.820 0.136 0.000 2.520 344 A HA 0.113 4.436 4.320 0.004 0.000 0.245 344 A C 0.921 178.606 177.584 0.169 0.000 1.072 344 A CA -0.088 52.016 52.037 0.112 0.000 0.761 344 A CB -0.336 18.719 19.000 0.092 0.000 1.004 344 A HN 0.977 nan 8.150 nan 0.000 0.499 345 c N 2.275 120.911 118.600 0.060 0.000 2.419 345 c HA -0.024 4.548 4.570 0.004 0.000 0.283 345 c C 2.529 176.699 174.090 0.133 0.000 1.373 345 c CA 0.969 57.294 56.329 -0.007 0.000 1.781 345 c CB -1.409 40.993 42.510 -0.179 0.000 1.886 345 c HN 0.996 nan 8.230 nan 0.000 0.520 346 G N 0.135 109.018 108.800 0.138 0.000 2.650 346 G HA2 -0.015 3.947 3.960 0.004 0.000 0.214 346 G HA3 -0.015 3.947 3.960 0.004 0.000 0.214 346 G C 0.612 175.630 174.900 0.197 0.000 1.136 346 G CA 0.210 45.396 45.100 0.144 0.000 0.789 346 G HN 0.474 nan 8.290 nan 0.000 0.536 347 E N 0.614 120.974 120.200 0.267 0.000 2.392 347 E HA 0.227 4.579 4.350 0.004 0.000 0.259 347 E C -0.149 176.641 176.600 0.317 0.000 1.108 347 E CA 0.154 56.695 56.400 0.234 0.000 0.916 347 E CB 0.842 30.648 29.700 0.177 0.000 0.989 347 E HN 0.189 nan 8.360 nan 0.000 0.432 348 K N 2.335 122.837 120.400 0.171 0.000 2.213 348 K HA 0.395 4.717 4.320 0.004 0.000 0.270 348 K C 0.126 176.725 176.600 -0.001 0.000 1.002 348 K CA -0.645 55.745 56.287 0.171 0.000 0.868 348 K CB 1.295 33.870 32.500 0.125 0.000 1.093 348 K HN 0.116 nan 8.250 nan 0.000 0.454 349 R N 1.559 122.021 120.500 -0.062 0.000 2.836 349 R HA 0.348 4.691 4.340 0.004 0.000 0.269 349 R C -0.772 175.493 176.300 -0.059 0.000 1.010 349 R CA -1.372 54.561 56.100 -0.279 0.000 0.930 349 R CB 0.952 30.665 30.300 -0.978 0.000 1.218 349 R HN 0.434 nan 8.270 nan 0.000 0.473 350 L N 1.285 122.458 121.223 -0.083 0.000 2.559 350 L HA 0.028 4.370 4.340 0.004 0.000 0.282 350 L C -0.549 176.308 176.870 -0.021 0.000 1.232 350 L CA 0.460 55.275 54.840 -0.043 0.000 0.885 350 L CB 0.520 42.537 42.059 -0.070 0.000 1.131 350 L HN 0.263 nan 8.230 nan 0.000 0.498 351 V N 6.484 126.361 119.914 -0.061 0.000 2.385 351 V HA 0.361 4.483 4.120 0.004 0.000 0.269 351 V C -0.173 175.853 176.094 -0.113 0.000 1.043 351 V CA -0.432 61.827 62.300 -0.068 0.000 0.906 351 V CB 1.119 32.861 31.823 -0.135 0.000 0.995 351 V HN 0.540 nan 8.190 nan 0.000 0.467 352 V N 4.772 124.650 119.914 -0.060 0.000 2.525 352 V HA 0.432 4.554 4.120 0.004 0.000 0.299 352 V C -0.124 175.956 176.094 -0.024 0.000 1.034 352 V CA -0.480 61.791 62.300 -0.048 0.000 0.863 352 V CB 1.744 33.516 31.823 -0.085 0.000 0.999 352 V HN 0.946 nan 8.190 nan 0.000 0.423 353 c N 3.696 122.286 118.600 -0.016 0.000 2.401 353 c HA 0.802 5.374 4.570 0.004 0.000 0.356 353 c C 0.165 174.151 174.090 -0.174 0.000 1.192 353 c CA -0.729 55.499 56.329 -0.168 0.000 2.028 353 c CB 1.288 43.596 42.510 -0.337 0.000 2.344 353 c HN 1.017 nan 8.230 nan 0.000 0.525 354 E N 0.420 120.381 120.200 -0.398 0.000 2.256 354 E HA 0.796 5.149 4.350 0.004 0.000 0.267 354 E C -1.667 174.511 176.600 -0.703 0.000 0.892 354 E CA -0.351 55.844 56.400 -0.340 0.000 0.775 354 E CB 1.386 30.981 29.700 -0.175 0.000 1.207 354 E HN 0.514 nan 8.360 nan 0.000 0.420 355 F N 0.000 119.897 119.950 -0.089 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.962 58.000 -0.064 0.000 1.383 355 F CB 0.000 38.981 39.000 -0.032 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574