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 1fo1_1_B DATA FIRST_RESID 203 DATA SEQUENCE ELKPEQVEQL KLIMSKRYDG SQQVLDLKGL RSDPDLVAQN IDVVLNRRSC DATA SEQUENCE MAATLRIIEE NIPELLSLNL SNNRLYRLDD MSSIVQKAPN LKILNLSGNE DATA SEQUENCE LKSERELDKI KGLKLEELWL DGNSLCDTFR DQSTYISAIR ERFPKLLRLD DATA SEQUENCE GHELPPPIAF DVE 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 203 E HA 0.000 nan 4.350 nan 0.000 0.291 203 E C 0.000 176.601 176.600 0.002 0.000 1.382 203 E CA 0.000 56.402 56.400 0.003 0.000 0.976 203 E CB 0.000 29.701 29.700 0.002 0.000 0.812 204 L N 3.924 125.148 121.223 0.001 0.000 2.367 204 L HA 0.402 4.742 4.340 -0.000 0.000 0.275 204 L C 0.585 177.454 176.870 -0.000 0.000 1.129 204 L CA -0.482 54.358 54.840 0.000 0.000 0.839 204 L CB 0.597 42.656 42.059 -0.001 0.000 1.133 204 L HN 0.420 nan 8.230 nan 0.000 0.453 205 K N 3.954 124.354 120.400 -0.000 0.000 2.319 205 K HA 0.079 4.399 4.320 -0.000 0.000 0.265 205 K C -1.548 175.051 176.600 -0.001 0.000 1.000 205 K CA -1.349 54.938 56.287 -0.001 0.000 0.943 205 K CB 0.321 32.821 32.500 -0.000 0.000 0.950 205 K HN 0.271 nan 8.250 nan 0.000 0.485 206 P HA -0.283 nan 4.420 nan 0.000 0.218 206 P C 1.001 178.299 177.300 -0.003 0.000 1.154 206 P CA 1.495 64.594 63.100 -0.003 0.000 0.872 206 P CB 0.238 31.937 31.700 -0.002 0.000 0.790 207 E N -0.211 119.988 120.200 -0.002 0.000 2.085 207 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 207 E C 2.036 178.635 176.600 -0.002 0.000 0.994 207 E CA 1.609 58.008 56.400 -0.002 0.000 0.801 207 E CB -0.726 28.974 29.700 -0.001 0.000 0.743 207 E HN 0.332 nan 8.360 nan 0.000 0.453 208 Q N -0.540 119.259 119.800 -0.001 0.000 2.123 208 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 208 Q C 2.301 178.299 176.000 -0.002 0.000 0.966 208 Q CA 1.415 57.218 55.803 -0.001 0.000 0.845 208 Q CB 0.067 28.804 28.738 -0.001 0.000 0.907 208 Q HN 0.216 nan 8.270 nan 0.000 0.439 209 V N 1.511 121.423 119.914 -0.003 0.000 2.407 209 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 209 V C 2.147 178.237 176.094 -0.006 0.000 1.055 209 V CA 1.537 63.834 62.300 -0.005 0.000 1.049 209 V CB -0.413 31.406 31.823 -0.006 0.000 0.662 209 V HN 0.291 nan 8.190 nan 0.000 0.455 210 E N -0.300 119.898 120.200 -0.005 0.000 2.106 210 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 210 E C 2.378 178.976 176.600 -0.003 0.000 0.984 210 E CA 0.878 57.275 56.400 -0.005 0.000 0.806 210 E CB -0.142 29.556 29.700 -0.004 0.000 0.750 210 E HN 0.537 nan 8.360 nan 0.000 0.458 211 Q N 0.289 120.088 119.800 -0.002 0.000 2.079 211 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 211 Q C 2.327 178.327 176.000 -0.001 0.000 0.974 211 Q CA 0.573 56.375 55.803 -0.001 0.000 0.840 211 Q CB -0.576 28.162 28.738 -0.001 0.000 0.898 211 Q HN 0.224 nan 8.270 nan 0.000 0.430 212 L N 1.457 122.678 121.223 -0.003 0.000 2.017 212 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 212 L C 2.306 179.173 176.870 -0.004 0.000 1.073 212 L CA 2.022 56.860 54.840 -0.003 0.000 0.745 212 L CB -0.645 41.411 42.059 -0.005 0.000 0.894 212 L HN 0.108 nan 8.230 nan 0.000 0.432 213 K N -0.909 119.487 120.400 -0.007 0.000 2.089 213 K HA -0.266 4.054 4.320 -0.000 0.000 0.210 213 K C 2.188 178.785 176.600 -0.005 0.000 1.048 213 K CA 2.197 58.477 56.287 -0.011 0.000 0.926 213 K CB -0.391 32.101 32.500 -0.013 0.000 0.714 213 K HN 0.337 nan 8.250 nan 0.000 0.448 214 L N 1.050 122.272 121.223 -0.000 0.000 2.017 214 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 214 L C 2.070 178.946 176.870 0.010 0.000 1.073 214 L CA 1.482 56.325 54.840 0.005 0.000 0.745 214 L CB -0.184 41.878 42.059 0.004 0.000 0.894 214 L HN 0.255 nan 8.230 nan 0.000 0.432 215 I N -1.392 119.183 120.570 0.008 0.000 2.315 215 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 215 I C 2.380 178.507 176.117 0.017 0.000 1.117 215 I CA 1.305 62.611 61.300 0.010 0.000 1.404 215 I CB -0.187 37.816 38.000 0.005 0.000 1.071 215 I HN 0.310 nan 8.210 nan 0.000 0.419 216 M N -0.561 119.048 119.600 0.014 0.000 2.132 216 M HA -0.202 4.278 4.480 -0.000 0.000 0.263 216 M C 2.589 178.921 176.300 0.052 0.000 1.065 216 M CA 1.533 56.847 55.300 0.023 0.000 1.122 216 M CB -0.453 32.148 32.600 0.001 0.000 1.365 216 M HN 0.169 nan 8.290 nan 0.000 0.411 217 S N 0.404 116.128 115.700 0.040 0.000 2.387 217 S HA -0.142 4.328 4.470 -0.000 0.000 0.230 217 S C 1.877 176.533 174.600 0.094 0.000 1.035 217 S CA 1.278 59.521 58.200 0.071 0.000 1.014 217 S CB -0.088 63.135 63.200 0.039 0.000 0.836 217 S HN 0.308 nan 8.310 nan 0.000 0.466 218 K N 0.534 120.968 120.400 0.056 0.000 2.217 218 K HA 0.074 4.394 4.320 -0.000 0.000 0.202 218 K C 1.877 178.501 176.600 0.041 0.000 1.051 218 K CA 0.739 57.050 56.287 0.040 0.000 0.952 218 K CB -0.198 32.314 32.500 0.021 0.000 0.736 218 K HN 0.379 nan 8.250 nan 0.000 0.453 219 R N -0.346 120.187 120.500 0.056 0.000 2.334 219 R HA 0.028 4.368 4.340 -0.000 0.000 0.220 219 R C -0.000 176.354 176.300 0.090 0.000 0.917 219 R CA -0.148 55.981 56.100 0.047 0.000 1.073 219 R CB 0.048 30.370 30.300 0.036 0.000 1.056 219 R HN 0.035 nan 8.270 nan 0.000 0.506 220 Y N 0.810 121.100 120.300 -0.017 0.000 2.330 220 Y HA 0.196 4.746 4.550 -0.000 0.000 0.336 220 Y C -0.537 175.354 175.900 -0.014 0.000 1.036 220 Y CA -1.817 56.274 58.100 -0.015 0.000 1.125 220 Y CB 1.084 39.536 38.460 -0.012 0.000 1.194 220 Y HN -0.149 nan 8.280 nan 0.000 0.469 221 D N 4.589 124.519 120.400 -0.785 0.000 2.485 221 D HA 0.202 4.842 4.640 -0.000 0.000 0.256 221 D C 1.177 176.950 176.300 -0.878 0.000 1.141 221 D CA 0.286 53.916 54.000 -0.616 0.000 0.942 221 D CB 0.686 41.294 40.800 -0.321 0.000 1.003 221 D HN 0.986 nan 8.370 nan 0.000 0.507 222 G N 2.141 110.432 108.800 -0.848 0.000 2.556 222 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.220 222 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.220 222 G C 1.567 176.343 174.900 -0.207 0.000 1.156 222 G CA 1.651 46.499 45.100 -0.421 0.000 0.766 222 G HN 0.543 nan 8.290 nan 0.000 0.583 223 S N -0.113 115.484 115.700 -0.171 0.000 2.353 223 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 223 S C 2.139 176.684 174.600 -0.091 0.000 1.035 223 S CA 1.705 59.847 58.200 -0.096 0.000 1.025 223 S CB -0.382 62.770 63.200 -0.079 0.000 0.902 223 S HN 0.367 nan 8.310 nan 0.000 0.440 224 Q N 0.551 120.274 119.800 -0.128 0.000 2.389 224 Q HA 0.154 4.493 4.340 -0.000 0.000 0.204 224 Q C 0.234 176.188 176.000 -0.076 0.000 0.944 224 Q CA 0.418 56.168 55.803 -0.089 0.000 0.908 224 Q CB -0.415 28.268 28.738 -0.091 0.000 1.002 224 Q HN 0.788 nan 8.270 nan 0.000 0.493 225 Q N -0.417 119.296 119.800 -0.145 0.000 2.470 225 Q HA -0.141 4.199 4.340 -0.000 0.000 0.294 225 Q C -1.227 174.821 176.000 0.081 0.000 1.356 225 Q CA 0.050 55.855 55.803 0.004 0.000 0.805 225 Q CB -1.548 27.250 28.738 0.101 0.000 1.157 225 Q HN 0.043 nan 8.270 nan 0.000 0.431 226 V N 0.998 120.872 119.914 -0.066 0.000 2.555 226 V HA 0.586 4.706 4.120 -0.000 0.000 0.302 226 V C -0.357 175.800 176.094 0.105 0.000 1.038 226 V CA -0.858 61.456 62.300 0.024 0.000 0.887 226 V CB 1.832 33.630 31.823 -0.041 0.000 0.991 226 V HN 0.251 nan 8.190 nan 0.000 0.434 227 L N 3.750 125.074 121.223 0.168 0.000 2.294 227 L HA 0.600 4.940 4.340 -0.000 0.000 0.283 227 L C -0.466 176.440 176.870 0.061 0.000 1.015 227 L CA -0.051 54.898 54.840 0.183 0.000 0.831 227 L CB 1.287 43.442 42.059 0.160 0.000 1.217 227 L HN 0.705 nan 8.230 nan 0.000 0.420 228 D N 5.116 125.535 120.400 0.032 0.000 2.441 228 D HA 0.184 4.824 4.640 -0.000 0.000 0.221 228 D C 0.141 176.436 176.300 -0.008 0.000 1.156 228 D CA 0.067 54.060 54.000 -0.011 0.000 0.896 228 D CB 0.419 41.199 40.800 -0.032 0.000 1.028 228 D HN 0.615 nan 8.370 nan 0.000 0.509 229 L N 3.386 124.601 121.223 -0.013 0.000 2.848 229 L HA 0.188 4.528 4.340 -0.000 0.000 0.240 229 L C 1.115 177.971 176.870 -0.024 0.000 1.232 229 L CA -0.406 54.427 54.840 -0.013 0.000 1.031 229 L CB -0.279 41.775 42.059 -0.008 0.000 1.338 229 L HN 0.225 nan 8.230 nan 0.000 0.509 230 K N 1.089 121.467 120.400 -0.038 0.000 2.436 230 K HA 0.143 4.463 4.320 -0.000 0.000 0.275 230 K C 1.060 177.642 176.600 -0.030 0.000 0.999 230 K CA 0.617 56.877 56.287 -0.045 0.000 0.980 230 K CB 0.638 33.099 32.500 -0.066 0.000 0.919 230 K HN 0.249 nan 8.250 nan 0.000 0.484 231 G N 4.306 113.092 108.800 -0.024 0.000 2.424 231 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.294 231 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.294 231 G C 0.407 175.301 174.900 -0.011 0.000 0.939 231 G CA 0.519 45.610 45.100 -0.015 0.000 1.143 231 G HN 0.664 nan 8.290 nan 0.000 0.507 232 L N -0.162 121.056 121.223 -0.009 0.000 2.131 232 L HA 0.011 4.351 4.340 -0.000 0.000 0.210 232 L C 2.765 179.634 176.870 -0.003 0.000 1.092 232 L CA 2.613 57.449 54.840 -0.006 0.000 0.759 232 L CB -0.361 41.695 42.059 -0.005 0.000 0.903 232 L HN 0.513 nan 8.230 nan 0.000 0.435 233 R N -0.578 119.922 120.500 -0.000 0.000 2.083 233 R HA -0.126 4.214 4.340 -0.000 0.000 0.237 233 R C 1.727 178.027 176.300 0.001 0.000 1.137 233 R CA 1.650 57.752 56.100 0.003 0.000 0.951 233 R CB -0.305 29.999 30.300 0.007 0.000 0.851 233 R HN 0.599 nan 8.270 nan 0.000 0.434 234 S N 0.483 116.183 115.700 -0.000 0.000 2.763 234 S HA 0.008 4.478 4.470 -0.000 0.000 0.237 234 S C 0.044 174.642 174.600 -0.004 0.000 0.966 234 S CA -0.480 57.719 58.200 -0.001 0.000 1.017 234 S CB -0.177 63.021 63.200 -0.002 0.000 0.780 234 S HN 0.198 nan 8.310 nan 0.000 0.476 235 D N 2.289 122.687 120.400 -0.003 0.000 2.383 235 D HA 0.132 4.772 4.640 -0.000 0.000 0.252 235 D C -1.613 174.685 176.300 -0.003 0.000 1.166 235 D CA -1.702 52.295 54.000 -0.004 0.000 0.879 235 D CB 1.450 42.248 40.800 -0.003 0.000 1.164 235 D HN 0.027 nan 8.370 nan 0.000 0.462 236 P HA -0.185 nan 4.420 nan 0.000 0.216 236 P C 0.810 178.109 177.300 -0.002 0.000 1.167 236 P CA 1.260 64.358 63.100 -0.003 0.000 0.914 236 P CB 0.247 31.945 31.700 -0.004 0.000 0.793 237 D N -0.754 119.645 120.400 -0.001 0.000 2.097 237 D HA -0.126 4.514 4.640 -0.000 0.000 0.195 237 D C 2.148 178.448 176.300 -0.000 0.000 0.989 237 D CA 1.090 55.090 54.000 -0.000 0.000 0.827 237 D CB -0.683 40.117 40.800 0.000 0.000 0.966 237 D HN 0.183 nan 8.370 nan 0.000 0.456 238 L N 0.795 122.018 121.223 -0.000 0.000 2.017 238 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 238 L C 2.693 179.564 176.870 0.000 0.000 1.073 238 L CA 0.742 55.582 54.840 0.000 0.000 0.745 238 L CB -0.383 41.676 42.059 0.000 0.000 0.894 238 L HN -0.067 nan 8.230 nan 0.000 0.432 239 V N -0.041 119.873 119.914 0.000 0.000 2.343 239 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 239 V C 2.749 178.844 176.094 0.000 0.000 1.051 239 V CA 1.706 64.006 62.300 0.000 0.000 1.036 239 V CB -0.897 30.926 31.823 -0.000 0.000 0.654 239 V HN 0.485 nan 8.190 nan 0.000 0.451 240 A N -0.171 122.649 122.820 -0.000 0.000 1.883 240 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 240 A C 2.005 179.589 177.584 0.000 0.000 1.186 240 A CA 1.919 53.956 52.037 -0.000 0.000 0.624 240 A CB -0.452 18.548 19.000 -0.000 0.000 0.822 240 A HN 0.684 nan 8.150 nan 0.000 0.444 241 Q N -0.785 119.016 119.800 0.000 0.000 2.247 241 Q HA 0.153 4.493 4.340 -0.000 0.000 0.205 241 Q C -0.039 175.962 176.000 0.001 0.000 0.896 241 Q CA 0.167 55.970 55.803 0.001 0.000 0.950 241 Q CB -0.353 28.385 28.738 0.000 0.000 1.054 241 Q HN 0.769 nan 8.270 nan 0.000 0.482 242 N N 1.048 119.749 118.700 0.001 0.000 2.725 242 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 242 N C -1.213 174.298 175.510 0.002 0.000 1.031 242 N CA -0.212 52.839 53.050 0.002 0.000 0.720 242 N CB -0.531 37.957 38.487 0.002 0.000 0.930 242 N HN 0.320 nan 8.380 nan 0.000 0.543 243 I N 0.662 121.233 120.570 0.002 0.000 2.355 243 I HA 0.147 4.317 4.170 -0.000 0.000 0.288 243 I C -0.277 175.842 176.117 0.003 0.000 0.999 243 I CA -0.656 60.645 61.300 0.002 0.000 1.163 243 I CB 1.427 39.428 38.000 0.001 0.000 1.316 243 I HN 0.067 nan 8.210 nan 0.000 0.454 244 D N 6.729 127.131 120.400 0.004 0.000 2.485 244 D HA 0.215 4.855 4.640 -0.000 0.000 0.221 244 D C -0.575 175.729 176.300 0.006 0.000 1.112 244 D CA -0.200 53.803 54.000 0.005 0.000 0.911 244 D CB 1.056 41.860 40.800 0.007 0.000 1.019 244 D HN 0.082 nan 8.370 nan 0.000 0.516 245 V N 4.619 124.535 119.914 0.005 0.000 2.322 245 V HA 0.136 4.256 4.120 -0.000 0.000 0.258 245 V C 0.399 176.497 176.094 0.006 0.000 1.074 245 V CA -0.639 61.663 62.300 0.004 0.000 0.909 245 V CB 1.110 32.933 31.823 0.001 0.000 1.090 245 V HN 0.257 nan 8.190 nan 0.000 0.486 246 V N 7.061 126.981 119.914 0.010 0.000 2.284 246 V HA 0.187 4.306 4.120 -0.000 0.000 0.260 246 V C 1.329 177.430 176.094 0.011 0.000 1.084 246 V CA -0.138 62.171 62.300 0.016 0.000 0.894 246 V CB 0.841 32.680 31.823 0.026 0.000 1.119 246 V HN 0.777 nan 8.190 nan 0.000 0.484 247 L N 3.216 124.441 121.223 0.004 0.000 2.349 247 L HA -0.138 4.202 4.340 -0.000 0.000 0.220 247 L C 2.063 178.919 176.870 -0.024 0.000 1.130 247 L CA 1.093 55.927 54.840 -0.009 0.000 0.791 247 L CB -0.277 41.774 42.059 -0.012 0.000 0.918 247 L HN 0.870 nan 8.230 nan 0.000 0.444 248 N N 0.056 118.751 118.700 -0.008 0.000 2.313 248 N HA -0.032 4.708 4.740 -0.000 0.000 0.207 248 N C 0.123 175.627 175.510 -0.010 0.000 1.141 248 N CA 0.047 53.071 53.050 -0.044 0.000 0.830 248 N CB 0.123 38.626 38.487 0.027 0.000 1.008 248 N HN 0.206 nan 8.380 nan 0.000 0.481 249 R N 0.492 120.994 120.500 0.003 0.000 2.393 249 R HA 0.301 4.641 4.340 -0.000 0.000 0.315 249 R C 0.929 177.228 176.300 -0.002 0.000 0.952 249 R CA -0.781 55.332 56.100 0.021 0.000 0.842 249 R CB 1.928 32.247 30.300 0.031 0.000 1.163 249 R HN 0.037 nan 8.270 nan 0.000 0.450 250 R N 1.223 121.722 120.500 -0.002 0.000 2.206 250 R HA -0.283 4.057 4.340 -0.000 0.000 0.240 250 R C 1.849 178.146 176.300 -0.005 0.000 1.117 250 R CA 2.944 59.040 56.100 -0.008 0.000 0.915 250 R CB -0.472 29.830 30.300 0.003 0.000 0.888 250 R HN 0.741 nan 8.270 nan 0.000 0.432 251 S N -0.406 115.295 115.700 0.002 0.000 2.392 251 S HA -0.212 4.258 4.470 -0.000 0.000 0.232 251 S C 2.356 176.955 174.600 -0.002 0.000 1.041 251 S CA 1.693 59.894 58.200 0.001 0.000 1.026 251 S CB -0.811 62.392 63.200 0.005 0.000 0.845 251 S HN 0.577 nan 8.310 nan 0.000 0.465 252 C N 0.764 120.063 119.300 -0.001 0.000 2.466 252 C HA 0.188 4.648 4.460 -0.000 0.000 0.278 252 C C 2.731 177.716 174.990 -0.009 0.000 1.288 252 C CA 1.031 60.047 59.018 -0.003 0.000 1.722 252 C CB -1.167 26.573 27.740 0.000 0.000 2.017 252 C HN 0.738 nan 8.230 nan 0.000 0.488 253 M N 1.754 121.346 119.600 -0.014 0.000 2.213 253 M HA -0.026 4.454 4.480 -0.000 0.000 0.263 253 M C 2.028 178.319 176.300 -0.015 0.000 1.062 253 M CA 1.912 57.201 55.300 -0.019 0.000 1.105 253 M CB -0.657 31.926 32.600 -0.029 0.000 1.385 253 M HN 0.306 nan 8.290 nan 0.000 0.417 254 A N -0.157 122.656 122.820 -0.012 0.000 1.841 254 A HA 0.071 4.391 4.320 -0.000 0.000 0.214 254 A C 2.414 179.991 177.584 -0.011 0.000 1.195 254 A CA 2.166 54.197 52.037 -0.010 0.000 0.611 254 A CB -1.615 17.380 19.000 -0.007 0.000 0.835 254 A HN 0.621 nan 8.150 nan 0.000 0.443 255 A N -0.978 121.837 122.820 -0.009 0.000 1.917 255 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 255 A C 2.317 179.893 177.584 -0.013 0.000 1.182 255 A CA 2.651 54.682 52.037 -0.010 0.000 0.633 255 A CB -1.493 17.503 19.000 -0.007 0.000 0.819 255 A HN 0.473 nan 8.150 nan 0.000 0.448 256 T N 0.382 114.928 114.554 -0.013 0.000 2.674 256 T HA -0.101 4.249 4.350 -0.000 0.000 0.265 256 T C 1.819 176.508 174.700 -0.020 0.000 1.039 256 T CA 1.521 63.612 62.100 -0.016 0.000 1.150 256 T CB -0.413 68.447 68.868 -0.014 0.000 0.864 256 T HN 0.380 nan 8.240 nan 0.000 0.427 257 L N 0.553 121.766 121.223 -0.017 0.000 2.083 257 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 257 L C 2.835 179.692 176.870 -0.021 0.000 1.083 257 L CA 1.293 56.122 54.840 -0.018 0.000 0.752 257 L CB -0.490 41.560 42.059 -0.014 0.000 0.899 257 L HN 0.197 nan 8.230 nan 0.000 0.433 258 R N 0.878 121.366 120.500 -0.019 0.000 2.081 258 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 258 R C 2.262 178.546 176.300 -0.027 0.000 1.131 258 R CA 1.504 57.592 56.100 -0.020 0.000 0.960 258 R CB -0.240 30.051 30.300 -0.016 0.000 0.856 258 R HN 0.278 nan 8.270 nan 0.000 0.436 259 I N 0.558 121.110 120.570 -0.030 0.000 2.286 259 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 259 I C 2.130 178.213 176.117 -0.057 0.000 1.115 259 I CA 1.137 62.413 61.300 -0.039 0.000 1.392 259 I CB -0.111 37.868 38.000 -0.035 0.000 1.065 259 I HN 0.247 nan 8.210 nan 0.000 0.418 260 I N 0.426 120.963 120.570 -0.055 0.000 2.252 260 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 260 I C 2.628 178.704 176.117 -0.068 0.000 1.102 260 I CA 1.357 62.613 61.300 -0.073 0.000 1.385 260 I CB -0.412 37.556 38.000 -0.054 0.000 1.064 260 I HN 0.303 nan 8.210 nan 0.000 0.414 261 E N 1.643 121.816 120.200 -0.046 0.000 2.058 261 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 261 E C 1.762 178.337 176.600 -0.041 0.000 0.997 261 E CA 1.583 57.961 56.400 -0.037 0.000 0.801 261 E CB 0.016 29.702 29.700 -0.025 0.000 0.746 261 E HN 0.538 nan 8.360 nan 0.000 0.450 262 E N -0.480 119.695 120.200 -0.042 0.000 2.482 262 E HA -0.008 4.342 4.350 -0.000 0.000 0.196 262 E C 1.275 177.843 176.600 -0.053 0.000 1.047 262 E CA 0.212 56.588 56.400 -0.040 0.000 0.869 262 E CB 0.212 29.893 29.700 -0.032 0.000 0.836 262 E HN 0.288 nan 8.360 nan 0.000 0.520 263 N N 0.358 119.011 118.700 -0.078 0.000 2.486 263 N HA 0.127 4.867 4.740 -0.000 0.000 0.242 263 N C 0.631 176.047 175.510 -0.156 0.000 1.083 263 N CA 0.409 53.396 53.050 -0.105 0.000 0.844 263 N CB 1.109 39.527 38.487 -0.114 0.000 1.527 263 N HN 0.091 nan 8.380 nan 0.000 0.462 264 I N -0.496 119.957 120.570 -0.194 0.000 2.905 264 I HA 0.420 4.589 4.170 -0.000 0.000 0.297 264 I C -2.502 173.533 176.117 -0.138 0.000 1.358 264 I CA -1.682 59.466 61.300 -0.254 0.000 0.975 264 I CB 1.577 39.258 38.000 -0.531 0.000 1.857 264 I HN -0.305 nan 8.210 nan 0.000 0.612 265 P HA -0.153 nan 4.420 nan 0.000 0.218 265 P C 1.349 178.636 177.300 -0.022 0.000 1.149 265 P CA 1.142 64.216 63.100 -0.043 0.000 0.817 265 P CB 0.325 32.007 31.700 -0.031 0.000 0.785 266 E N -0.532 119.659 120.200 -0.016 0.000 2.516 266 E HA -0.026 4.324 4.350 -0.000 0.000 0.199 266 E C 0.357 176.979 176.600 0.036 0.000 1.069 266 E CA -0.225 56.184 56.400 0.014 0.000 0.876 266 E CB -1.206 28.511 29.700 0.028 0.000 0.843 266 E HN -0.006 nan 8.360 nan 0.000 0.530 267 L N 0.561 121.795 121.223 0.019 0.000 2.628 267 L HA -0.113 4.227 4.340 -0.000 0.000 0.292 267 L C 0.428 177.335 176.870 0.062 0.000 1.250 267 L CA 0.944 55.819 54.840 0.058 0.000 0.892 267 L CB 0.469 42.538 42.059 0.016 0.000 1.138 267 L HN 0.280 nan 8.230 nan 0.000 0.502 268 L N 2.313 123.586 121.223 0.083 0.000 2.653 268 L HA 0.280 4.620 4.340 -0.000 0.000 0.230 268 L C 0.492 177.391 176.870 0.047 0.000 1.055 268 L CA 0.192 55.066 54.840 0.055 0.000 0.880 268 L CB 0.452 42.542 42.059 0.051 0.000 1.195 268 L HN 0.696 nan 8.230 nan 0.000 0.492 269 S N 0.342 116.078 115.700 0.059 0.000 2.532 269 S HA 0.634 5.104 4.470 -0.000 0.000 0.299 269 S C -1.459 173.168 174.600 0.044 0.000 1.105 269 S CA -0.421 57.805 58.200 0.044 0.000 1.018 269 S CB 1.539 64.760 63.200 0.034 0.000 1.021 269 S HN 0.025 nan 8.310 nan 0.000 0.483 270 L N 5.197 126.435 121.223 0.025 0.000 2.406 270 L HA 0.648 4.988 4.340 -0.000 0.000 0.272 270 L C -1.110 175.753 176.870 -0.011 0.000 0.980 270 L CA -0.333 54.516 54.840 0.015 0.000 0.831 270 L CB 1.747 43.815 42.059 0.014 0.000 1.253 270 L HN 0.668 nan 8.230 nan 0.000 0.406 271 N N 5.483 124.165 118.700 -0.030 0.000 2.501 271 N HA 0.338 5.078 4.740 -0.000 0.000 0.245 271 N C -0.558 174.922 175.510 -0.050 0.000 0.974 271 N CA -0.195 52.814 53.050 -0.069 0.000 0.941 271 N CB 0.886 39.307 38.487 -0.110 0.000 1.122 271 N HN 0.815 nan 8.380 nan 0.000 0.507 272 L N 1.952 123.150 121.223 -0.042 0.000 3.017 272 L HA 0.191 4.531 4.340 -0.000 0.000 0.255 272 L C 0.775 177.627 176.870 -0.030 0.000 1.247 272 L CA -0.312 54.512 54.840 -0.027 0.000 1.038 272 L CB -0.088 41.963 42.059 -0.013 0.000 1.380 272 L HN 0.451 nan 8.230 nan 0.000 0.548 273 S N -0.631 115.036 115.700 -0.055 0.000 2.579 273 S HA 0.085 4.555 4.470 -0.000 0.000 0.275 273 S C 0.703 175.282 174.600 -0.035 0.000 1.345 273 S CA -0.479 57.689 58.200 -0.053 0.000 1.031 273 S CB 0.390 63.526 63.200 -0.107 0.000 0.892 273 S HN 0.514 nan 8.310 nan 0.000 0.529 274 N N 1.823 120.513 118.700 -0.018 0.000 2.667 274 N HA -0.150 4.590 4.740 -0.000 0.000 0.263 274 N C -0.842 174.668 175.510 -0.001 0.000 1.038 274 N CA 0.565 53.611 53.050 -0.007 0.000 0.749 274 N CB -1.533 36.943 38.487 -0.018 0.000 0.892 274 N HN 0.735 nan 8.380 nan 0.000 0.546 275 N N 0.362 119.068 118.700 0.009 0.000 2.232 275 N HA 0.056 4.796 4.740 -0.000 0.000 0.240 275 N C -0.212 175.316 175.510 0.031 0.000 1.307 275 N CA -0.317 52.740 53.050 0.012 0.000 0.859 275 N CB 0.511 38.998 38.487 0.000 0.000 1.260 275 N HN 0.212 nan 8.380 nan 0.000 0.501 276 R N 0.450 120.978 120.500 0.048 0.000 3.516 276 R HA -0.170 4.170 4.340 -0.000 0.000 0.271 276 R C -0.402 175.965 176.300 0.112 0.000 1.098 276 R CA 0.502 56.654 56.100 0.087 0.000 0.732 276 R CB -2.539 27.817 30.300 0.093 0.000 1.152 276 R HN 0.357 nan 8.270 nan 0.000 0.455 277 L N 1.642 122.897 121.223 0.054 0.000 2.361 277 L HA 0.083 4.423 4.340 -0.000 0.000 0.278 277 L C 1.634 178.527 176.870 0.039 0.000 1.113 277 L CA -0.070 54.759 54.840 -0.018 0.000 0.849 277 L CB 0.139 42.177 42.059 -0.034 0.000 1.155 277 L HN 0.241 nan 8.230 nan 0.000 0.452 278 Y N 2.212 122.531 120.300 0.032 0.000 2.445 278 Y HA 0.348 4.898 4.550 -0.000 0.000 0.247 278 Y C 0.364 176.288 175.900 0.039 0.000 1.129 278 Y CA -1.035 57.086 58.100 0.035 0.000 1.251 278 Y CB 0.306 38.783 38.460 0.028 0.000 1.176 278 Y HN 0.543 nan 8.280 nan 0.000 0.522 279 R N 0.030 120.333 120.500 -0.329 0.000 2.522 279 R HA 0.398 4.738 4.340 -0.000 0.000 0.273 279 R C -1.133 175.072 176.300 -0.159 0.000 1.133 279 R CA -0.673 55.332 56.100 -0.159 0.000 0.969 279 R CB 0.520 30.746 30.300 -0.124 0.000 1.235 279 R HN 0.248 nan 8.270 nan 0.000 0.433 280 L N 1.715 122.908 121.223 -0.050 0.000 2.492 280 L HA 0.002 4.342 4.340 -0.000 0.000 0.223 280 L C 0.847 177.703 176.870 -0.023 0.000 1.132 280 L CA 0.978 55.800 54.840 -0.029 0.000 0.850 280 L CB -0.428 41.646 42.059 0.025 0.000 0.966 280 L HN 0.793 nan 8.230 nan 0.000 0.454 281 D N -0.506 119.880 120.400 -0.024 0.000 2.182 281 D HA -0.258 4.382 4.640 -0.000 0.000 0.201 281 D C 1.274 177.561 176.300 -0.021 0.000 0.986 281 D CA 1.106 55.099 54.000 -0.012 0.000 0.847 281 D CB -0.281 40.517 40.800 -0.003 0.000 0.942 281 D HN 0.168 nan 8.370 nan 0.000 0.467 282 D N -0.480 119.893 120.400 -0.046 0.000 2.384 282 D HA -0.061 4.579 4.640 -0.000 0.000 0.222 282 D C 1.486 177.768 176.300 -0.030 0.000 0.976 282 D CA 0.801 54.776 54.000 -0.043 0.000 0.915 282 D CB -0.113 40.643 40.800 -0.073 0.000 0.896 282 D HN 0.573 nan 8.370 nan 0.000 0.523 283 M N -1.842 117.745 119.600 -0.022 0.000 2.504 283 M HA 0.262 4.742 4.480 -0.000 0.000 0.370 283 M C 1.178 177.481 176.300 0.005 0.000 1.110 283 M CA -0.257 55.038 55.300 -0.009 0.000 0.938 283 M CB 0.897 33.491 32.600 -0.010 0.000 1.460 283 M HN -0.152 nan 8.290 nan 0.000 0.535 284 S N 0.775 116.478 115.700 0.006 0.000 2.399 284 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 284 S C 1.873 176.482 174.600 0.015 0.000 1.022 284 S CA 1.735 59.944 58.200 0.015 0.000 0.983 284 S CB -0.887 62.319 63.200 0.010 0.000 0.803 284 S HN 0.754 nan 8.310 nan 0.000 0.480 285 S N 1.108 116.813 115.700 0.008 0.000 2.595 285 S HA 0.121 4.591 4.470 -0.000 0.000 0.235 285 S C 1.540 176.146 174.600 0.009 0.000 0.974 285 S CA 0.443 58.647 58.200 0.007 0.000 0.942 285 S CB -0.941 62.260 63.200 0.002 0.000 0.766 285 S HN 0.629 nan 8.310 nan 0.000 0.536 286 I N 1.480 122.058 120.570 0.013 0.000 2.335 286 I HA -0.167 4.003 4.170 -0.000 0.000 0.251 286 I C 1.873 178.002 176.117 0.021 0.000 1.129 286 I CA 1.176 62.485 61.300 0.015 0.000 1.402 286 I CB -0.147 37.865 38.000 0.020 0.000 1.069 286 I HN 0.243 nan 8.210 nan 0.000 0.424 287 V N 0.626 120.557 119.914 0.029 0.000 2.469 287 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 287 V C 2.415 178.521 176.094 0.021 0.000 1.064 287 V CA 1.872 64.191 62.300 0.033 0.000 1.066 287 V CB -1.041 30.803 31.823 0.035 0.000 0.667 287 V HN 0.562 nan 8.190 nan 0.000 0.461 288 Q N 0.627 120.436 119.800 0.014 0.000 2.062 288 Q HA -0.135 4.205 4.340 -0.000 0.000 0.196 288 Q C 2.279 178.282 176.000 0.004 0.000 0.967 288 Q CA 1.571 57.379 55.803 0.008 0.000 0.832 288 Q CB 0.073 28.814 28.738 0.005 0.000 0.899 288 Q HN 0.652 nan 8.270 nan 0.000 0.442 289 K N -0.241 120.160 120.400 0.002 0.000 2.076 289 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 289 K C 0.769 177.366 176.600 -0.006 0.000 1.051 289 K CA 0.946 57.230 56.287 -0.005 0.000 0.949 289 K CB 0.210 32.704 32.500 -0.009 0.000 0.726 289 K HN 0.025 nan 8.250 nan 0.000 0.443 290 A N 1.683 124.504 122.820 0.001 0.000 3.158 290 A HA 0.293 4.613 4.320 -0.000 0.000 0.319 290 A C -2.218 175.374 177.584 0.013 0.000 1.204 290 A CA -1.327 50.712 52.037 0.003 0.000 0.992 290 A CB 0.216 19.219 19.000 0.005 0.000 1.110 290 A HN -0.041 nan 8.150 nan 0.000 0.519 291 P HA -0.205 nan 4.420 nan 0.000 0.215 291 P C 0.924 178.237 177.300 0.021 0.000 1.157 291 P CA 1.616 64.726 63.100 0.017 0.000 0.874 291 P CB -0.019 31.689 31.700 0.012 0.000 0.790 292 N N -1.114 117.597 118.700 0.019 0.000 2.550 292 N HA -0.013 4.727 4.740 -0.000 0.000 0.186 292 N C 0.333 175.858 175.510 0.025 0.000 1.110 292 N CA -0.439 52.624 53.050 0.022 0.000 0.912 292 N CB -0.421 38.079 38.487 0.022 0.000 0.968 292 N HN 0.062 nan 8.380 nan 0.000 0.448 293 L N 1.589 122.827 121.223 0.025 0.000 2.578 293 L HA -0.106 4.234 4.340 -0.000 0.000 0.279 293 L C 0.691 177.572 176.870 0.019 0.000 1.227 293 L CA 1.147 56.001 54.840 0.024 0.000 0.900 293 L CB 0.505 42.577 42.059 0.021 0.000 1.144 293 L HN 0.019 nan 8.230 nan 0.000 0.496 294 K N 5.387 125.794 120.400 0.013 0.000 2.558 294 K HA 0.373 4.693 4.320 -0.000 0.000 0.215 294 K C -0.721 175.870 176.600 -0.015 0.000 1.298 294 K CA -0.085 56.203 56.287 0.001 0.000 1.008 294 K CB 0.790 33.296 32.500 0.010 0.000 1.073 294 K HN 0.447 nan 8.250 nan 0.000 0.606 295 I N 1.989 122.560 120.570 0.002 0.000 2.499 295 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 295 I C -1.611 174.521 176.117 0.025 0.000 1.048 295 I CA -1.178 60.135 61.300 0.023 0.000 1.062 295 I CB 2.164 40.199 38.000 0.059 0.000 1.238 295 I HN -0.152 nan 8.210 nan 0.000 0.426 296 L N 6.299 127.542 121.223 0.034 0.000 2.438 296 L HA 0.471 4.811 4.340 -0.000 0.000 0.270 296 L C -1.107 175.835 176.870 0.120 0.000 0.972 296 L CA -0.153 54.706 54.840 0.031 0.000 0.831 296 L CB 1.942 43.980 42.059 -0.036 0.000 1.273 296 L HN 0.564 nan 8.230 nan 0.000 0.405 297 N N 4.597 123.330 118.700 0.055 0.000 2.501 297 N HA 0.412 5.152 4.740 -0.000 0.000 0.245 297 N C -0.291 175.227 175.510 0.014 0.000 0.974 297 N CA -0.313 52.746 53.050 0.015 0.000 0.941 297 N CB 0.699 39.022 38.487 -0.273 0.000 1.122 297 N HN 0.730 nan 8.380 nan 0.000 0.507 298 L N 2.435 123.711 121.223 0.087 0.000 2.965 298 L HA 0.221 4.561 4.340 -0.000 0.000 0.254 298 L C 0.474 177.392 176.870 0.078 0.000 1.220 298 L CA -0.302 54.577 54.840 0.065 0.000 1.023 298 L CB -0.104 42.000 42.059 0.076 0.000 1.355 298 L HN 0.501 nan 8.230 nan 0.000 0.545 299 S N -0.913 114.832 115.700 0.075 0.000 2.593 299 S HA 0.424 4.894 4.470 -0.000 0.000 0.269 299 S C 1.275 175.895 174.600 0.033 0.000 1.334 299 S CA 0.210 58.457 58.200 0.077 0.000 1.015 299 S CB 1.310 64.561 63.200 0.085 0.000 0.912 299 S HN 0.464 nan 8.310 nan 0.000 0.541 300 G N 1.437 110.262 108.800 0.042 0.000 2.283 300 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.280 300 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.280 300 G C 0.042 174.962 174.900 0.034 0.000 1.029 300 G CA 0.240 45.357 45.100 0.029 0.000 0.840 300 G HN 0.755 nan 8.290 nan 0.000 0.505 301 N N -0.564 118.166 118.700 0.050 0.000 2.938 301 N HA 0.439 5.179 4.740 -0.000 0.000 0.335 301 N C 0.018 175.574 175.510 0.077 0.000 1.358 301 N CA -0.595 52.490 53.050 0.059 0.000 0.812 301 N CB 0.727 39.248 38.487 0.056 0.000 1.233 301 N HN 0.254 nan 8.380 nan 0.000 0.593 302 E N 0.823 121.084 120.200 0.103 0.000 3.659 302 E HA 0.304 4.654 4.350 -0.000 0.000 0.217 302 E C -0.844 175.845 176.600 0.148 0.000 1.141 302 E CA -0.081 56.391 56.400 0.120 0.000 1.340 302 E CB 0.180 29.959 29.700 0.132 0.000 1.295 302 E HN 0.236 nan 8.360 nan 0.000 0.434 303 L N 1.754 123.053 121.223 0.126 0.000 2.261 303 L HA 0.260 4.600 4.340 -0.000 0.000 0.289 303 L C 1.144 178.091 176.870 0.128 0.000 1.059 303 L CA -0.138 54.782 54.840 0.132 0.000 0.816 303 L CB 0.749 42.883 42.059 0.124 0.000 1.191 303 L HN 0.129 nan 8.230 nan 0.000 0.431 304 K N 0.840 121.314 120.400 0.122 0.000 2.365 304 K HA 0.065 4.385 4.320 -0.000 0.000 0.197 304 K C 0.623 177.285 176.600 0.103 0.000 1.042 304 K CA 0.245 56.592 56.287 0.100 0.000 0.987 304 K CB 0.380 32.926 32.500 0.076 0.000 0.779 304 K HN 0.483 nan 8.250 nan 0.000 0.484 305 S N 0.070 115.843 115.700 0.122 0.000 2.579 305 S HA 0.063 4.533 4.470 -0.000 0.000 0.272 305 S C 0.197 174.900 174.600 0.171 0.000 1.141 305 S CA -0.810 57.466 58.200 0.127 0.000 0.843 305 S CB 1.486 64.734 63.200 0.080 0.000 1.122 305 S HN 0.244 nan 8.310 nan 0.000 0.468 306 E N 3.286 123.619 120.200 0.221 0.000 2.358 306 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 306 E C 1.482 178.173 176.600 0.152 0.000 1.010 306 E CA 0.393 56.937 56.400 0.239 0.000 0.856 306 E CB -0.278 29.635 29.700 0.356 0.000 0.795 306 E HN 0.770 nan 8.360 nan 0.000 0.504 307 R N 0.922 121.488 120.500 0.110 0.000 2.193 307 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 307 R C 1.546 177.885 176.300 0.066 0.000 1.110 307 R CA 0.921 57.062 56.100 0.068 0.000 0.988 307 R CB -0.310 30.019 30.300 0.048 0.000 0.871 307 R HN -0.057 nan 8.270 nan 0.000 0.458 308 E N 1.648 121.900 120.200 0.086 0.000 2.187 308 E HA -0.161 4.189 4.350 -0.000 0.000 0.199 308 E C 1.981 178.629 176.600 0.080 0.000 1.004 308 E CA 1.068 57.516 56.400 0.080 0.000 0.813 308 E CB -0.218 29.538 29.700 0.094 0.000 0.736 308 E HN 0.478 nan 8.360 nan 0.000 0.468 309 L N 0.919 122.204 121.223 0.103 0.000 2.456 309 L HA -0.135 4.205 4.340 -0.000 0.000 0.224 309 L C 1.640 178.535 176.870 0.041 0.000 1.148 309 L CA 0.558 55.475 54.840 0.129 0.000 0.825 309 L CB -0.209 41.970 42.059 0.200 0.000 0.937 309 L HN -0.068 nan 8.230 nan 0.000 0.450 310 D N 0.244 120.647 120.400 0.005 0.000 2.264 310 D HA -0.124 4.515 4.640 -0.000 0.000 0.208 310 D C 1.894 178.185 176.300 -0.016 0.000 0.966 310 D CA 0.814 54.792 54.000 -0.037 0.000 0.864 310 D CB 0.055 40.840 40.800 -0.024 0.000 0.933 310 D HN 0.203 nan 8.370 nan 0.000 0.499 311 K N 0.694 121.104 120.400 0.016 0.000 2.439 311 K HA 0.025 4.345 4.320 -0.000 0.000 0.197 311 K C 1.746 178.366 176.600 0.034 0.000 1.041 311 K CA 0.308 56.607 56.287 0.020 0.000 0.970 311 K CB 0.312 32.825 32.500 0.022 0.000 0.773 311 K HN 0.431 nan 8.250 nan 0.000 0.479 312 I N -3.726 116.881 120.570 0.062 0.000 3.994 312 I HA 0.227 4.397 4.170 -0.000 0.000 0.323 312 I C 1.341 177.531 176.117 0.121 0.000 1.501 312 I CA -0.459 60.905 61.300 0.106 0.000 1.112 312 I CB 0.438 38.533 38.000 0.159 0.000 1.254 312 I HN -0.241 nan 8.210 nan 0.000 0.495 313 K N 2.241 122.630 120.400 -0.018 0.000 2.173 313 K HA -0.153 4.167 4.320 -0.000 0.000 0.207 313 K C 1.937 178.486 176.600 -0.084 0.000 1.046 313 K CA 1.991 58.167 56.287 -0.186 0.000 0.929 313 K CB -0.235 32.158 32.500 -0.178 0.000 0.720 313 K HN 0.634 nan 8.250 nan 0.000 0.453 314 G N 0.859 109.663 108.800 0.007 0.000 2.509 314 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.218 314 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.218 314 G C 0.541 175.495 174.900 0.089 0.000 1.124 314 G CA 0.011 45.130 45.100 0.032 0.000 0.776 314 G HN 0.137 nan 8.290 nan 0.000 0.547 315 L N 0.468 121.795 121.223 0.175 0.000 2.453 315 L HA 0.158 4.498 4.340 -0.000 0.000 0.272 315 L C 0.467 177.485 176.870 0.246 0.000 1.182 315 L CA 0.006 54.965 54.840 0.198 0.000 0.858 315 L CB 0.902 43.093 42.059 0.220 0.000 1.120 315 L HN 0.030 nan 8.230 nan 0.000 0.474 316 K N 5.037 125.523 120.400 0.144 0.000 2.758 316 K HA 0.314 4.634 4.320 -0.000 0.000 0.250 316 K C -0.584 176.072 176.600 0.093 0.000 1.268 316 K CA -0.190 56.174 56.287 0.129 0.000 1.228 316 K CB -0.007 32.537 32.500 0.073 0.000 1.715 316 K HN 0.471 nan 8.250 nan 0.000 0.334 317 L N 1.454 122.736 121.223 0.097 0.000 2.453 317 L HA 0.003 4.343 4.340 -0.000 0.000 0.272 317 L C 1.242 178.078 176.870 -0.055 0.000 1.182 317 L CA 0.452 55.240 54.840 -0.087 0.000 0.858 317 L CB 0.546 42.324 42.059 -0.469 0.000 1.120 317 L HN 0.512 nan 8.230 nan 0.000 0.474 318 E N 1.325 121.489 120.200 -0.060 0.000 2.413 318 E HA 0.095 4.445 4.350 -0.000 0.000 0.203 318 E C 0.022 176.574 176.600 -0.080 0.000 0.957 318 E CA 0.141 56.514 56.400 -0.044 0.000 0.950 318 E CB 0.916 30.605 29.700 -0.019 0.000 0.957 318 E HN 0.548 nan 8.360 nan 0.000 0.497 319 E N 0.820 120.958 120.200 -0.104 0.000 2.321 319 E HA 0.438 4.788 4.350 -0.000 0.000 0.278 319 E C -2.000 174.514 176.600 -0.144 0.000 0.902 319 E CA -0.660 55.665 56.400 -0.126 0.000 0.758 319 E CB 1.826 31.503 29.700 -0.038 0.000 1.213 319 E HN -0.071 nan 8.360 nan 0.000 0.426 320 L N 3.315 124.399 121.223 -0.230 0.000 2.518 320 L HA 0.665 5.005 4.340 -0.000 0.000 0.257 320 L C -2.301 174.454 176.870 -0.192 0.000 0.980 320 L CA -0.259 54.496 54.840 -0.142 0.000 0.837 320 L CB 1.604 43.500 42.059 -0.272 0.000 1.410 320 L HN 0.566 nan 8.230 nan 0.000 0.410 321 W N 5.166 126.421 121.300 -0.074 0.000 2.739 321 W HA 0.698 5.358 4.660 -0.000 0.000 0.331 321 W C -0.124 176.395 176.519 0.000 0.000 1.049 321 W CA -0.372 56.951 57.345 -0.035 0.000 1.234 321 W CB 1.616 31.049 29.460 -0.045 0.000 1.404 321 W HN 0.313 nan 8.180 nan 0.000 0.477 322 L N 1.665 123.031 121.223 0.238 0.000 3.217 322 L HA 0.072 4.412 4.340 -0.000 0.000 0.288 322 L C 0.134 177.094 176.870 0.150 0.000 1.202 322 L CA -0.298 54.657 54.840 0.191 0.000 1.027 322 L CB 0.062 42.250 42.059 0.216 0.000 1.427 322 L HN 0.454 nan 8.230 nan 0.000 0.600 323 D N 0.212 120.701 120.400 0.148 0.000 2.449 323 D HA 0.274 4.914 4.640 -0.000 0.000 0.236 323 D C 1.336 177.686 176.300 0.083 0.000 1.149 323 D CA 0.927 54.977 54.000 0.083 0.000 0.878 323 D CB 0.684 41.547 40.800 0.104 0.000 1.198 323 D HN 0.193 nan 8.370 nan 0.000 0.446 324 G N 1.324 110.155 108.800 0.051 0.000 2.175 324 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 324 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 324 G C -0.100 174.833 174.900 0.055 0.000 0.982 324 G CA -0.111 45.018 45.100 0.048 0.000 0.641 324 G HN 0.697 nan 8.290 nan 0.000 0.527 325 N N 0.556 119.296 118.700 0.067 0.000 2.430 325 N HA 0.435 5.175 4.740 -0.000 0.000 0.292 325 N C 1.561 177.119 175.510 0.080 0.000 1.051 325 N CA 0.390 53.490 53.050 0.082 0.000 0.917 325 N CB 1.615 40.167 38.487 0.109 0.000 1.164 325 N HN 0.337 nan 8.380 nan 0.000 0.484 326 S N 1.687 117.433 115.700 0.078 0.000 2.419 326 S HA -0.221 4.249 4.470 -0.000 0.000 0.235 326 S C 1.954 176.613 174.600 0.099 0.000 1.019 326 S CA 1.034 59.277 58.200 0.071 0.000 0.982 326 S CB -0.501 62.734 63.200 0.059 0.000 0.789 326 S HN 0.616 nan 8.310 nan 0.000 0.490 327 L N 0.399 121.704 121.223 0.136 0.000 2.189 327 L HA -0.004 4.336 4.340 -0.000 0.000 0.214 327 L C 2.325 179.376 176.870 0.303 0.000 1.097 327 L CA 1.019 55.986 54.840 0.211 0.000 0.764 327 L CB -1.739 40.476 42.059 0.261 0.000 0.900 327 L HN 0.317 nan 8.230 nan 0.000 0.436 328 C N 1.618 121.026 119.300 0.179 0.000 2.432 328 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 328 C C 1.963 177.038 174.990 0.142 0.000 1.249 328 C CA 1.084 60.155 59.018 0.088 0.000 1.725 328 C CB -1.418 26.290 27.740 -0.053 0.000 2.028 328 C HN 0.820 nan 8.230 nan 0.000 0.477 329 D N -0.732 119.725 120.400 0.094 0.000 2.346 329 D HA -0.013 4.627 4.640 -0.000 0.000 0.248 329 D C 1.197 177.541 176.300 0.074 0.000 1.173 329 D CA 0.390 54.434 54.000 0.074 0.000 0.878 329 D CB -0.556 40.268 40.800 0.040 0.000 0.919 329 D HN 0.265 nan 8.370 nan 0.000 0.513 330 T N -1.107 113.514 114.554 0.113 0.000 3.044 330 T HA 0.182 4.532 4.350 -0.000 0.000 0.250 330 T C -0.103 174.487 174.700 -0.183 0.000 1.081 330 T CA -0.038 62.037 62.100 -0.041 0.000 1.040 330 T CB -0.002 68.815 68.868 -0.085 0.000 0.962 330 T HN 0.035 nan 8.240 nan 0.000 0.506 331 F N 0.411 120.376 119.950 0.025 0.000 2.461 331 F HA 0.558 5.085 4.527 -0.000 0.000 0.332 331 F C 1.539 177.349 175.800 0.018 0.000 1.073 331 F CA -1.019 57.006 58.000 0.043 0.000 1.017 331 F CB 1.000 40.049 39.000 0.081 0.000 1.301 331 F HN -0.358 nan 8.300 nan 0.000 0.492 332 R N -0.457 120.176 120.500 0.221 0.000 2.469 332 R HA 0.160 4.500 4.340 -0.000 0.000 0.250 332 R C -1.252 175.115 176.300 0.112 0.000 0.909 332 R CA 0.103 56.275 56.100 0.120 0.000 1.050 332 R CB 0.481 30.827 30.300 0.075 0.000 1.256 332 R HN 0.701 nan 8.270 nan 0.000 0.550 333 D N -1.020 119.472 120.400 0.154 0.000 2.927 333 D HA -0.015 4.625 4.640 -0.000 0.000 0.219 333 D C 0.096 176.471 176.300 0.125 0.000 1.248 333 D CA -0.671 53.393 54.000 0.108 0.000 0.861 333 D CB 1.343 42.196 40.800 0.088 0.000 1.677 333 D HN -0.337 nan 8.370 nan 0.000 0.511 334 Q N 1.185 121.033 119.800 0.080 0.000 2.344 334 Q HA -0.173 4.167 4.340 -0.000 0.000 0.212 334 Q C 1.243 177.323 176.000 0.134 0.000 0.991 334 Q CA 2.084 57.955 55.803 0.112 0.000 0.897 334 Q CB -0.154 28.621 28.738 0.062 0.000 0.915 334 Q HN 0.544 nan 8.270 nan 0.000 0.438 335 S N -1.284 114.475 115.700 0.098 0.000 2.345 335 S HA -0.116 4.354 4.470 -0.000 0.000 0.220 335 S C 1.886 176.541 174.600 0.092 0.000 1.031 335 S CA 1.492 59.738 58.200 0.077 0.000 0.996 335 S CB -0.597 62.641 63.200 0.064 0.000 0.882 335 S HN 0.491 nan 8.310 nan 0.000 0.445 336 T N 1.549 116.194 114.554 0.152 0.000 2.674 336 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 336 T C 1.564 176.393 174.700 0.215 0.000 1.039 336 T CA 1.609 63.835 62.100 0.209 0.000 1.150 336 T CB -0.628 68.425 68.868 0.308 0.000 0.864 336 T HN 0.433 nan 8.240 nan 0.000 0.427 337 Y N 2.196 122.495 120.300 -0.002 0.000 2.002 337 Y HA -0.274 4.276 4.550 -0.000 0.000 0.268 337 Y C 2.090 177.813 175.900 -0.294 0.000 1.177 337 Y CA 1.128 58.875 58.100 -0.587 0.000 1.111 337 Y CB -0.894 37.160 38.460 -0.677 0.000 0.952 337 Y HN 0.191 nan 8.280 nan 0.000 0.491 338 I N -0.342 120.004 120.570 -0.374 0.000 2.194 338 I HA -0.424 3.746 4.170 -0.000 0.000 0.246 338 I C 2.423 178.406 176.117 -0.223 0.000 1.093 338 I CA 1.732 62.811 61.300 -0.368 0.000 1.355 338 I CB -0.659 37.257 38.000 -0.140 0.000 1.046 338 I HN 0.265 nan 8.210 nan 0.000 0.413 339 S N 0.948 116.588 115.700 -0.100 0.000 2.343 339 S HA -0.193 4.277 4.470 -0.000 0.000 0.219 339 S C 2.342 176.922 174.600 -0.035 0.000 1.033 339 S CA 1.327 59.505 58.200 -0.036 0.000 1.014 339 S CB -0.587 62.624 63.200 0.018 0.000 0.915 339 S HN 0.561 nan 8.310 nan 0.000 0.435 340 A N 1.404 124.231 122.820 0.011 0.000 1.927 340 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 340 A C 2.110 179.687 177.584 -0.011 0.000 1.185 340 A CA 1.584 53.665 52.037 0.074 0.000 0.639 340 A CB -0.810 18.374 19.000 0.308 0.000 0.820 340 A HN 0.512 nan 8.150 nan 0.000 0.451 341 I N -2.069 118.415 120.570 -0.144 0.000 2.406 341 I HA -0.115 4.055 4.170 -0.000 0.000 0.249 341 I C 2.662 178.772 176.117 -0.012 0.000 1.122 341 I CA 0.892 62.127 61.300 -0.108 0.000 1.431 341 I CB -0.302 37.504 38.000 -0.323 0.000 1.087 341 I HN 0.283 nan 8.210 nan 0.000 0.424 342 R N 0.790 121.256 120.500 -0.056 0.000 2.189 342 R HA -0.190 4.150 4.340 -0.000 0.000 0.223 342 R C 2.102 178.393 176.300 -0.015 0.000 1.092 342 R CA 0.979 57.075 56.100 -0.007 0.000 0.989 342 R CB -0.063 30.221 30.300 -0.027 0.000 0.876 342 R HN 0.348 nan 8.270 nan 0.000 0.457 343 E N 0.109 120.286 120.200 -0.038 0.000 2.085 343 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 343 E C 1.643 178.166 176.600 -0.128 0.000 0.994 343 E CA 1.360 57.725 56.400 -0.058 0.000 0.801 343 E CB 0.200 29.876 29.700 -0.040 0.000 0.743 343 E HN 0.126 nan 8.360 nan 0.000 0.453 344 R N -1.077 119.297 120.500 -0.210 0.000 2.127 344 R HA 0.082 4.422 4.340 -0.000 0.000 0.217 344 R C -0.039 175.774 176.300 -0.811 0.000 1.074 344 R CA 0.693 56.463 56.100 -0.549 0.000 0.991 344 R CB 0.317 30.160 30.300 -0.760 0.000 0.895 344 R HN 0.031 nan 8.270 nan 0.000 0.450 345 F N -0.516 119.415 119.950 -0.032 0.000 2.676 345 F HA 0.365 4.892 4.527 -0.000 0.000 0.371 345 F C -1.913 173.866 175.800 -0.036 0.000 1.141 345 F CA -2.504 55.477 58.000 -0.031 0.000 1.133 345 F CB 2.058 41.037 39.000 -0.035 0.000 1.376 345 F HN -0.169 nan 8.300 nan 0.000 0.491 346 P HA -0.168 nan 4.420 nan 0.000 0.217 346 P C 1.571 178.902 177.300 0.051 0.000 1.150 346 P CA 1.073 64.199 63.100 0.043 0.000 0.832 346 P CB 0.356 32.067 31.700 0.017 0.000 0.787 347 K N -0.488 119.953 120.400 0.068 0.000 2.551 347 K HA 0.026 4.346 4.320 -0.000 0.000 0.192 347 K C 0.199 176.820 176.600 0.035 0.000 1.027 347 K CA -0.165 56.151 56.287 0.048 0.000 1.059 347 K CB -1.352 31.178 32.500 0.049 0.000 0.831 347 K HN -0.026 nan 8.250 nan 0.000 0.508 348 L N 1.484 122.734 121.223 0.045 0.000 2.584 348 L HA -0.016 4.324 4.340 -0.000 0.000 0.272 348 L C 0.610 177.462 176.870 -0.030 0.000 1.195 348 L CA 0.704 55.541 54.840 -0.004 0.000 0.920 348 L CB 0.363 42.418 42.059 -0.007 0.000 1.173 348 L HN 0.245 nan 8.230 nan 0.000 0.489 349 L N 4.286 125.481 121.223 -0.047 0.000 2.357 349 L HA 0.243 4.583 4.340 -0.000 0.000 0.211 349 L C 0.673 177.500 176.870 -0.073 0.000 1.075 349 L CA 0.151 54.963 54.840 -0.046 0.000 0.830 349 L CB -0.142 41.897 42.059 -0.033 0.000 0.996 349 L HN 0.559 nan 8.230 nan 0.000 0.467 350 R N 0.453 120.883 120.500 -0.116 0.000 2.686 350 R HA 0.632 4.972 4.340 -0.000 0.000 0.283 350 R C -1.655 174.479 176.300 -0.276 0.000 0.978 350 R CA -0.797 55.196 56.100 -0.178 0.000 0.897 350 R CB 2.865 33.049 30.300 -0.193 0.000 1.192 350 R HN -0.170 nan 8.270 nan 0.000 0.457 351 L N 2.481 123.518 121.223 -0.311 0.000 2.441 351 L HA 0.343 4.683 4.340 -0.000 0.000 0.270 351 L C -0.845 175.729 176.870 -0.494 0.000 0.973 351 L CA 0.088 54.717 54.840 -0.353 0.000 0.842 351 L CB 1.367 43.312 42.059 -0.190 0.000 1.239 351 L HN 0.673 nan 8.230 nan 0.000 0.406 352 D N 4.316 124.239 120.400 -0.795 0.000 2.870 352 D HA -0.196 4.444 4.640 -0.000 0.000 0.228 352 D C 1.071 176.581 176.300 -1.317 0.000 1.147 352 D CA 1.578 55.058 54.000 -0.867 0.000 0.757 352 D CB -1.060 39.565 40.800 -0.293 0.000 1.091 352 D HN 1.279 nan 8.370 nan 0.000 0.429 353 G N -0.797 106.998 108.800 -1.674 0.000 2.284 353 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.230 353 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.230 353 G C 0.140 174.736 174.900 -0.506 0.000 1.021 353 G CA 0.280 44.787 45.100 -0.988 0.000 0.619 353 G HN 0.564 nan 8.290 nan 0.000 0.510 354 H N 1.579 120.486 119.070 -0.272 0.000 2.548 354 H HA 0.525 5.081 4.556 -0.000 0.000 0.331 354 H C 0.520 175.760 175.328 -0.146 0.000 1.093 354 H CA -0.034 55.924 56.048 -0.149 0.000 1.367 354 H CB 1.168 30.869 29.762 -0.103 0.000 1.455 354 H HN 0.601 nan 8.280 nan 0.000 0.519 355 E N 2.759 122.973 120.200 0.023 0.000 2.383 355 E HA 0.221 4.571 4.350 -0.000 0.000 0.264 355 E C -0.694 175.899 176.600 -0.011 0.000 1.050 355 E CA -0.463 55.926 56.400 -0.018 0.000 0.896 355 E CB 0.653 30.347 29.700 -0.009 0.000 0.982 355 E HN 0.420 nan 8.360 nan 0.000 0.424 356 L N 4.671 125.877 121.223 -0.028 0.000 2.334 356 L HA 0.440 4.780 4.340 -0.000 0.000 0.273 356 L C -2.125 174.735 176.870 -0.018 0.000 1.013 356 L CA -2.436 52.389 54.840 -0.025 0.000 0.816 356 L CB 1.544 43.579 42.059 -0.040 0.000 1.278 356 L HN 0.525 nan 8.230 nan 0.000 0.431 357 P HA 0.126 nan 4.420 nan 0.000 0.267 357 P C -2.420 174.876 177.300 -0.007 0.000 1.205 357 P CA -0.757 62.338 63.100 -0.009 0.000 0.765 357 P CB -0.165 31.532 31.700 -0.005 0.000 0.828 358 P HA 0.002 nan 4.420 nan 0.000 0.263 358 P C -2.223 175.078 177.300 0.002 0.000 1.168 358 P CA -0.431 62.667 63.100 -0.004 0.000 0.759 358 P CB -0.856 30.841 31.700 -0.005 0.000 0.782 359 P HA 0.009 nan 4.420 nan 0.000 0.257 359 P C -0.221 177.093 177.300 0.023 0.000 1.189 359 P CA 0.602 63.712 63.100 0.018 0.000 0.780 359 P CB -0.131 31.581 31.700 0.018 0.000 0.772 360 I N 2.967 123.559 120.570 0.036 0.000 2.372 360 I HA 0.149 4.319 4.170 -0.000 0.000 0.298 360 I C 0.878 177.045 176.117 0.084 0.000 1.137 360 I CA -0.272 61.049 61.300 0.034 0.000 1.314 360 I CB 0.155 38.176 38.000 0.036 0.000 1.444 360 I HN 0.318 nan 8.210 nan 0.000 0.541 361 A N 5.864 128.716 122.820 0.053 0.000 2.362 361 A HA 0.303 4.623 4.320 -0.000 0.000 0.276 361 A C 0.539 178.181 177.584 0.096 0.000 1.153 361 A CA -0.260 51.833 52.037 0.093 0.000 0.813 361 A CB 0.163 19.193 19.000 0.051 0.000 1.081 361 A HN 0.660 nan 8.150 nan 0.000 0.507 362 F N 1.035 120.983 119.950 -0.003 0.000 2.084 362 F HA -0.064 4.463 4.527 -0.000 0.000 0.296 362 F C 1.379 177.177 175.800 -0.002 0.000 1.111 362 F CA 1.668 59.667 58.000 -0.002 0.000 1.224 362 F CB 0.207 39.205 39.000 -0.002 0.000 0.991 362 F HN 0.532 nan 8.300 nan 0.000 0.471 363 D N 0.879 121.385 120.400 0.176 0.000 2.498 363 D HA 0.087 4.727 4.640 -0.000 0.000 0.229 363 D C 1.107 177.431 176.300 0.040 0.000 1.188 363 D CA 0.150 54.204 54.000 0.091 0.000 1.028 363 D CB 0.498 41.345 40.800 0.079 0.000 1.087 363 D HN -0.064 nan 8.370 nan 0.000 0.510 364 V N 2.331 122.250 119.914 0.007 0.000 2.298 364 V HA -0.062 4.058 4.120 -0.000 0.000 0.226 364 V C 1.496 177.588 176.094 -0.003 0.000 1.053 364 V CA 0.660 62.954 62.300 -0.010 0.000 1.029 364 V CB -0.533 31.267 31.823 -0.039 0.000 0.659 364 V HN 0.440 nan 8.190 nan 0.000 0.470 365 E N 0.000 120.195 120.200 -0.008 0.000 2.725 365 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 365 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 365 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 365 E HN 0.000 nan 8.360 nan 0.000 0.440