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 3c5n_1_A DATA FIRST_RESID 238 DATA SEQUENCE PREFVLRPAP QGRTVRCRLT RDKXXXXXXM YPSYFLHLDT EKKVFLLAGR DATA SEQUENCE KRKRSKTANY LISIDPTNXX XXXXNFIGKL RSNLLGNRFT VFDNGQNPQR DATA SEQUENCE GYSTNVASLR QELAAVIYET NVLXXXGPRR MTVIIPGMSA ENERVPIRPR DATA SEQUENCE NASDGLLVRW QNKTLESLIE LHNKPPVWND DSGSYTLNFQ GRVTQASVKN DATA SEQUENCE FQIVHADDPD YIVLQFGRVA EDAFTLDYRY PLCALQAFAI ALSSFD 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 238 P HA 0.000 4.490 4.420 0.116 0.000 0.216 238 P C 0.000 177.373 177.300 0.121 0.000 1.155 238 P CA 0.000 63.164 63.100 0.107 0.000 0.800 238 P CB 0.000 31.745 31.700 0.076 0.000 0.726 239 R N -0.345 120.203 120.500 0.080 0.000 2.113 239 R HA -0.460 3.904 4.340 0.039 0.000 0.244 239 R C 1.396 177.727 176.300 0.051 0.000 1.142 239 R CA 3.929 60.060 56.100 0.052 0.000 0.953 239 R CB -0.280 30.044 30.300 0.039 0.000 0.860 239 R HN 0.259 8.573 8.270 0.073 0.000 0.438 240 E N -1.284 118.960 120.200 0.073 0.000 2.017 240 E HA -0.246 4.127 4.350 0.038 0.000 0.193 240 E C 2.137 178.787 176.600 0.084 0.000 0.997 240 E CA 2.624 59.066 56.400 0.069 0.000 0.804 240 E CB -0.412 29.340 29.700 0.086 0.000 0.757 240 E HN 0.074 8.485 8.360 0.080 -0.003 0.448 241 F N 0.360 120.313 119.950 0.004 0.000 2.065 241 F HA -0.347 4.195 4.527 0.025 0.000 0.298 241 F C 2.034 177.837 175.800 0.005 0.000 1.112 241 F CA 2.828 60.836 58.000 0.012 0.000 1.212 241 F CB 0.035 39.041 39.000 0.010 0.000 0.975 241 F HN -0.405 8.066 8.300 0.285 0.000 0.476 242 V N -5.400 114.573 119.914 0.098 0.000 3.078 242 V HA -0.391 3.687 4.120 -0.069 0.000 0.265 242 V C 0.084 176.092 176.094 -0.142 0.000 1.122 242 V CA 2.913 65.190 62.300 -0.037 0.000 1.141 242 V CB -0.283 31.537 31.823 -0.006 0.000 0.735 242 V HN 0.074 8.379 8.190 0.192 0.000 0.498 243 L N -3.277 117.875 121.223 -0.117 0.000 2.640 243 L HA 0.169 4.435 4.340 -0.124 0.000 0.230 243 L C -0.525 176.270 176.870 -0.125 0.000 1.123 243 L CA -1.277 53.496 54.840 -0.113 0.000 0.900 243 L CB -0.056 41.962 42.059 -0.067 0.000 1.146 243 L HN -0.747 7.389 8.230 -0.082 0.046 0.484 244 R N -0.204 120.188 120.500 -0.179 0.000 2.297 244 R HA 0.257 4.549 4.340 -0.080 0.000 0.308 244 R C -2.292 173.939 176.300 -0.115 0.000 1.029 244 R CA -2.388 53.629 56.100 -0.138 0.000 0.929 244 R CB 0.043 30.253 30.300 -0.149 0.000 1.046 244 R HN -0.557 7.451 8.270 -0.250 0.112 0.461 245 P HA -0.238 4.257 4.420 0.020 -0.062 0.266 245 P C -0.850 176.529 177.300 0.132 0.000 1.195 245 P CA 0.106 63.242 63.100 0.061 0.000 0.768 245 P CB 0.414 32.199 31.700 0.143 0.000 0.838 246 A N 4.673 127.619 122.820 0.210 0.000 2.520 246 A HA -0.035 4.326 4.320 0.067 0.000 0.235 246 A C -1.864 175.825 177.584 0.174 0.000 1.065 246 A CA -0.816 51.313 52.037 0.154 0.000 0.764 246 A CB -0.840 18.228 19.000 0.114 0.000 1.002 246 A HN 0.028 8.330 8.150 0.253 0.000 0.502 247 P HA -0.104 4.326 4.420 0.017 0.000 0.265 247 P C -0.729 176.581 177.300 0.017 0.000 1.187 247 P CA -0.381 62.739 63.100 0.034 0.000 0.766 247 P CB 0.454 32.168 31.700 0.023 0.000 0.820 248 Q N 2.651 122.403 119.800 -0.079 0.000 2.304 248 Q HA -0.345 3.922 4.340 -0.121 0.000 0.315 248 Q C 1.987 177.981 176.000 -0.011 0.000 1.075 248 Q CA 1.540 57.282 55.803 -0.101 0.000 0.988 248 Q CB -0.215 28.427 28.738 -0.160 0.000 1.146 248 Q HN 0.241 8.438 8.270 -0.121 0.000 0.383 249 G N 2.371 111.199 108.800 0.045 0.000 2.184 249 G HA2 -0.413 3.599 3.960 0.087 0.000 0.264 249 G HA3 -0.413 3.564 3.960 0.029 0.000 0.264 249 G C -0.622 174.296 174.900 0.029 0.000 0.975 249 G CA 0.307 45.438 45.100 0.052 0.000 0.642 249 G HN 0.564 8.907 8.290 0.088 0.000 0.536 250 R N 0.253 120.765 120.500 0.021 0.000 2.668 250 R HA 0.306 4.636 4.340 -0.017 0.000 0.279 250 R C -0.999 175.270 176.300 -0.052 0.000 0.976 250 R CA -1.448 54.644 56.100 -0.014 0.000 0.978 250 R CB 2.040 32.332 30.300 -0.013 0.000 1.133 250 R HN -0.550 7.685 8.270 0.037 0.056 0.484 251 T N 2.955 117.460 114.554 -0.081 0.000 2.792 251 T HA 0.309 4.699 4.350 -0.160 -0.136 0.280 251 T C -0.772 173.826 174.700 -0.169 0.000 0.990 251 T CA -0.687 61.334 62.100 -0.132 0.000 0.960 251 T CB 1.320 70.130 68.868 -0.096 0.000 0.939 251 T HN 0.125 8.326 8.240 -0.064 0.000 0.439 252 V N 8.071 127.778 119.914 -0.344 0.000 2.364 252 V HA 0.084 4.088 4.120 -0.194 0.000 0.272 252 V C -1.457 174.502 176.094 -0.225 0.000 1.036 252 V CA -0.649 61.430 62.300 -0.368 0.000 0.880 252 V CB 0.700 32.048 31.823 -0.791 0.000 0.991 252 V HN 0.663 8.564 8.190 -0.480 0.000 0.460 253 R N 6.743 127.207 120.500 -0.060 0.000 2.338 253 R HA 0.437 4.950 4.340 0.036 -0.151 0.317 253 R C -0.546 175.804 176.300 0.082 0.000 0.968 253 R CA -0.848 55.265 56.100 0.022 0.000 0.849 253 R CB 1.497 31.808 30.300 0.019 0.000 1.128 253 R HN 0.447 8.691 8.270 -0.043 0.000 0.448 254 C N 1.732 121.117 119.300 0.143 0.000 2.971 254 C HA 0.793 5.542 4.460 0.160 -0.193 0.310 254 C C -1.680 173.430 174.990 0.199 0.000 1.285 254 C CA -2.261 56.867 59.018 0.183 0.000 1.593 254 C CB 4.739 32.623 27.740 0.239 0.000 2.076 254 C HN 0.017 8.494 8.230 0.156 -0.153 0.472 255 R N 1.370 122.004 120.500 0.223 0.000 2.513 255 R HA 0.644 5.283 4.340 0.239 -0.156 0.301 255 R C -2.443 174.063 176.300 0.343 0.000 0.968 255 R CA -1.461 54.785 56.100 0.244 0.000 0.872 255 R CB 3.394 33.797 30.300 0.172 0.000 1.177 255 R HN 0.639 9.046 8.270 0.229 0.000 0.444 256 L N 8.823 130.305 121.223 0.432 0.000 2.313 256 L HA 1.035 5.911 4.340 0.513 -0.228 0.283 256 L C -2.048 175.181 176.870 0.598 0.000 1.013 256 L CA -1.744 53.425 54.840 0.547 0.000 0.816 256 L CB 3.637 46.088 42.059 0.655 0.000 1.236 256 L HN 0.542 9.036 8.230 0.440 0.000 0.419 257 T N 1.595 116.487 114.554 0.563 0.000 2.908 257 T HA 0.916 5.730 4.350 0.494 -0.168 0.290 257 T C -1.114 173.874 174.700 0.479 0.000 1.034 257 T CA -2.469 59.929 62.100 0.496 0.000 1.010 257 T CB 2.828 71.921 68.868 0.375 0.000 1.068 257 T HN 0.698 9.289 8.240 0.585 0.000 0.481 258 R N -0.263 120.436 120.500 0.332 0.000 2.837 258 R HA 0.806 5.315 4.340 0.007 -0.165 0.271 258 R C -1.156 175.200 176.300 0.094 0.000 0.993 258 R CA -2.090 54.043 56.100 0.055 0.000 0.931 258 R CB 3.136 33.268 30.300 -0.281 0.000 1.206 258 R HN -0.223 8.246 8.270 0.333 0.000 0.474 259 D N 2.219 122.631 120.400 0.021 0.000 2.525 259 D HA -0.125 4.584 4.640 0.116 0.000 0.235 259 D C -0.095 176.225 176.300 0.033 0.000 1.137 259 D CA 1.325 55.361 54.000 0.060 0.000 0.868 259 D CB 0.443 41.260 40.800 0.029 0.000 1.180 259 D HN -0.267 8.055 8.370 -0.080 0.000 0.465 268 Y N -0.970 119.323 120.300 -0.013 0.000 2.558 268 Y HA 0.304 4.835 4.550 -0.031 0.000 0.316 268 Y C -2.563 173.308 175.900 -0.049 0.000 0.967 268 Y CA -2.705 55.376 58.100 -0.031 0.000 1.126 268 Y CB -0.516 37.920 38.460 -0.039 0.000 1.155 268 Y HN 0.070 8.338 8.280 -0.021 0.000 0.628 269 P HA 0.085 4.455 4.420 -0.083 0.000 0.271 269 P C -0.583 176.570 177.300 -0.245 0.000 1.218 269 P CA -0.709 62.296 63.100 -0.158 0.000 0.780 269 P CB 0.742 32.243 31.700 -0.331 0.000 0.901 270 S N 1.083 116.655 115.700 -0.213 0.000 2.584 270 S HA 0.344 4.854 4.470 -0.175 -0.145 0.273 270 S C -0.654 173.585 174.600 -0.603 0.000 1.311 270 S CA 0.557 58.576 58.200 -0.302 0.000 1.034 270 S CB 1.581 64.643 63.200 -0.230 0.000 0.939 270 S HN -0.161 8.387 8.310 -0.112 -0.305 0.513 271 Y N 0.064 120.123 120.300 -0.401 0.000 2.429 271 Y HA 0.649 5.312 4.550 -0.104 -0.176 0.342 271 Y C -0.492 175.148 175.900 -0.434 0.000 1.004 271 Y CA -1.790 56.165 58.100 -0.243 0.000 1.075 271 Y CB 2.925 41.327 38.460 -0.096 0.000 1.214 271 Y HN 0.307 8.504 8.280 -0.139 0.000 0.455 272 F N -1.515 118.706 119.950 0.453 0.000 2.565 272 F HA 0.566 5.413 4.527 0.294 -0.144 0.313 272 F C -1.683 174.268 175.800 0.252 0.000 1.091 272 F CA -1.515 56.691 58.000 0.344 0.000 0.915 272 F CB 4.231 43.471 39.000 0.400 0.000 1.208 272 F HN 0.709 9.316 8.300 0.511 0.000 0.453 273 L N 1.195 122.442 121.223 0.040 0.000 2.381 273 L HA 0.713 5.345 4.340 0.198 -0.174 0.274 273 L C -2.130 174.595 176.870 -0.241 0.000 0.988 273 L CA -1.110 53.687 54.840 -0.071 0.000 0.824 273 L CB 3.647 45.425 42.059 -0.469 0.000 1.263 273 L HN 0.763 8.894 8.230 -0.165 0.000 0.410 274 H N 4.404 123.496 119.070 0.037 0.000 2.731 274 H HA 0.682 5.345 4.556 -0.053 -0.139 0.368 274 H C -0.354 174.996 175.328 0.035 0.000 1.168 274 H CA -1.749 54.311 56.048 0.020 0.000 1.181 274 H CB 4.100 33.916 29.762 0.092 0.000 1.743 274 H HN 0.623 9.110 8.280 0.345 0.000 0.547 275 L N -0.069 121.233 121.223 0.132 0.000 2.456 275 L HA -0.195 4.212 4.340 0.111 0.000 0.272 275 L C -0.400 176.535 176.870 0.109 0.000 1.189 275 L CA 0.860 55.760 54.840 0.099 0.000 0.846 275 L CB 0.401 42.478 42.059 0.030 0.000 1.111 275 L HN 0.292 8.574 8.230 0.087 0.000 0.475 276 D N 2.377 122.830 120.400 0.089 0.000 3.085 276 D HA 0.058 4.741 4.640 0.071 0.000 0.243 276 D C -0.595 175.728 176.300 0.038 0.000 1.232 276 D CA -1.132 52.909 54.000 0.068 0.000 0.913 276 D CB -1.084 39.758 40.800 0.069 0.000 1.108 276 D HN -0.063 8.358 8.370 0.085 0.000 0.468 277 T N -3.143 111.430 114.554 0.032 0.000 2.891 277 T HA 0.268 4.625 4.350 0.012 0.000 0.294 277 T C 0.898 175.603 174.700 0.009 0.000 1.065 277 T CA -1.613 60.497 62.100 0.015 0.000 0.936 277 T CB 1.895 70.768 68.868 0.009 0.000 1.415 277 T HN -0.873 7.306 8.240 0.041 0.086 0.572 278 E N -2.462 117.739 120.200 0.002 0.000 2.250 278 E HA -0.102 4.245 4.350 -0.005 0.000 0.192 278 E C 0.572 177.170 176.600 -0.003 0.000 0.986 278 E CA 0.811 57.209 56.400 -0.003 0.000 0.849 278 E CB -0.325 29.372 29.700 -0.005 0.000 0.797 278 E HN 0.389 8.749 8.360 0.001 0.000 0.482 279 K N 2.187 122.589 120.400 0.002 0.000 2.187 279 K HA 0.003 4.326 4.320 0.005 0.000 0.242 279 K C -1.223 175.391 176.600 0.024 0.000 1.179 279 K CA -0.953 55.338 56.287 0.007 0.000 1.097 279 K CB -0.707 31.794 32.500 0.002 0.000 1.634 279 K HN -0.621 7.629 8.250 0.001 0.001 0.335 280 K N 4.006 124.424 120.400 0.029 0.000 1.981 280 K HA -0.270 4.324 4.320 0.072 -0.230 0.220 280 K C -0.356 176.357 176.600 0.189 0.000 1.176 280 K CA 0.447 56.775 56.287 0.068 0.000 1.181 280 K CB -1.459 31.027 32.500 -0.024 0.000 1.218 280 K HN -0.101 8.155 8.250 0.010 0.000 0.260 281 V N 2.730 122.725 119.914 0.135 0.000 2.637 281 V HA -0.053 4.164 4.120 0.161 0.000 0.296 281 V C -0.580 175.599 176.094 0.141 0.000 1.046 281 V CA -0.837 61.538 62.300 0.125 0.000 1.066 281 V CB 1.616 33.431 31.823 -0.014 0.000 0.968 281 V HN -0.463 7.774 8.190 0.078 0.000 0.483 282 F N 7.247 127.197 119.950 -0.001 0.000 2.484 282 F HA -0.119 3.980 4.527 -0.712 0.000 0.360 282 F C -1.715 173.961 175.800 -0.206 0.000 1.101 282 F CA 1.304 59.122 58.000 -0.303 0.000 1.251 282 F CB 0.827 39.689 39.000 -0.231 0.000 1.132 282 F HN 0.056 8.537 8.300 0.301 0.000 0.570 283 L N 3.495 123.907 121.223 -1.351 0.000 2.541 283 L HA 0.309 4.300 4.340 -0.582 0.000 0.187 283 L C -1.038 175.086 176.870 -1.244 0.000 1.098 283 L CA 0.605 54.883 54.840 -0.937 0.000 0.846 283 L CB 1.833 43.612 42.059 -0.467 0.000 1.151 283 L HN 0.414 7.720 8.230 -1.540 0.000 0.492 284 L N -6.696 113.638 121.223 -1.481 0.000 2.518 284 L HA 0.566 4.766 4.340 -0.495 -0.157 0.257 284 L C -2.581 173.973 176.870 -0.527 0.000 0.980 284 L CA -0.943 53.389 54.840 -0.846 0.000 0.837 284 L CB 5.449 46.962 42.059 -0.910 0.000 1.410 284 L HN -0.813 6.480 8.230 -1.561 0.000 0.410 285 A N -1.451 121.372 122.820 0.006 0.000 2.498 285 A HA 1.104 5.667 4.320 0.099 -0.183 0.298 285 A C -1.972 175.807 177.584 0.325 0.000 1.075 285 A CA -1.749 50.394 52.037 0.177 0.000 0.714 285 A CB 4.304 23.474 19.000 0.282 0.000 1.299 285 A HN 0.408 8.616 8.150 0.096 0.000 0.407 286 G N -1.774 107.240 108.800 0.356 0.000 2.690 286 G HA2 0.802 5.169 3.960 0.317 0.000 0.293 286 G HA3 0.802 4.988 3.960 0.376 0.000 0.293 286 G C -3.407 171.671 174.900 0.297 0.000 1.399 286 G CA -0.347 44.963 45.100 0.350 0.000 0.890 286 G HN 0.108 8.555 8.290 0.261 0.000 0.485 287 R N -0.143 120.532 120.500 0.292 0.000 2.594 287 R HA 0.457 4.983 4.340 0.310 0.000 0.265 287 R C -2.080 174.275 176.300 0.091 0.000 1.070 287 R CA -0.798 55.437 56.100 0.224 0.000 0.909 287 R CB 4.865 35.230 30.300 0.109 0.000 1.243 287 R HN 0.022 8.465 8.270 0.287 0.000 0.455 288 K N 5.135 125.470 120.400 -0.108 0.000 2.322 288 K HA -0.024 4.089 4.320 -0.605 -0.156 0.283 288 K C -0.016 176.538 176.600 -0.078 0.000 1.042 288 K CA 0.272 56.339 56.287 -0.368 0.000 0.958 288 K CB 0.759 32.969 32.500 -0.483 0.000 0.984 288 K HN 0.436 8.682 8.250 -0.007 0.000 0.473 289 R N 6.103 126.537 120.500 -0.109 0.000 2.298 289 R HA 0.045 4.295 4.340 -0.149 0.000 0.310 289 R C 1.234 177.426 176.300 -0.180 0.000 1.068 289 R CA -0.089 55.935 56.100 -0.126 0.000 0.957 289 R CB 0.503 30.755 30.300 -0.080 0.000 1.003 289 R HN 0.362 8.556 8.270 -0.126 0.000 0.454 290 K N 4.316 124.475 120.400 -0.401 0.000 2.155 290 K HA -0.201 3.860 4.320 -0.431 0.000 0.203 290 K C 0.520 177.012 176.600 -0.181 0.000 1.052 290 K CA 2.003 57.997 56.287 -0.488 0.000 0.948 290 K CB -0.233 31.760 32.500 -0.845 0.000 0.728 290 K HN 0.500 8.489 8.250 -0.436 0.000 0.448 291 R N -0.184 120.229 120.500 -0.145 0.000 3.081 291 R HA 0.082 4.379 4.340 -0.072 0.000 0.280 291 R C -0.635 175.633 176.300 -0.052 0.000 1.372 291 R CA -0.263 55.786 56.100 -0.085 0.000 1.242 291 R CB -1.487 28.763 30.300 -0.084 0.000 1.316 291 R HN -0.210 7.964 8.270 -0.160 0.000 0.585 292 S N -0.155 115.523 115.700 -0.036 0.000 2.501 292 S HA 0.177 4.637 4.470 -0.017 0.000 0.301 292 S C 0.086 174.687 174.600 0.003 0.000 1.096 292 S CA -0.650 57.542 58.200 -0.013 0.000 1.063 292 S CB 1.856 65.054 63.200 -0.003 0.000 1.042 292 S HN -0.454 7.754 8.310 -0.037 0.080 0.494 293 K N 3.230 123.631 120.400 0.002 0.000 2.147 293 K HA -0.110 4.214 4.320 0.007 0.000 0.205 293 K C 0.537 177.144 176.600 0.011 0.000 1.049 293 K CA 1.452 57.743 56.287 0.006 0.000 0.936 293 K CB -0.180 32.320 32.500 0.001 0.000 0.722 293 K HN 0.445 8.694 8.250 -0.002 0.000 0.446 294 T N -4.832 109.730 114.554 0.013 0.000 2.927 294 T HA 0.127 4.480 4.350 0.006 0.000 0.286 294 T C -0.897 173.826 174.700 0.037 0.000 1.040 294 T CA -2.496 59.611 62.100 0.012 0.000 1.010 294 T CB 2.176 71.041 68.868 -0.005 0.000 1.177 294 T HN -0.834 7.415 8.240 0.015 0.000 0.546 295 A N -0.579 122.272 122.820 0.052 0.000 2.524 295 A HA -0.115 4.252 4.320 0.077 0.000 0.250 295 A C -1.370 176.314 177.584 0.166 0.000 1.078 295 A CA 0.824 52.932 52.037 0.120 0.000 0.761 295 A CB 0.528 19.678 19.000 0.251 0.000 1.012 295 A HN 0.063 8.228 8.150 0.024 0.000 0.500 296 N N 3.903 122.663 118.700 0.101 0.000 2.533 296 N HA 0.400 5.473 4.740 0.251 -0.182 0.289 296 N C -2.047 173.517 175.510 0.090 0.000 1.103 296 N CA -0.585 52.556 53.050 0.152 0.000 0.877 296 N CB 2.935 41.471 38.487 0.081 0.000 1.419 296 N HN -0.145 8.231 8.380 -0.006 0.000 0.517 297 Y N 3.649 124.023 120.300 0.124 0.000 2.331 297 Y HA 0.331 5.119 4.550 0.103 -0.175 0.338 297 Y C -0.460 175.522 175.900 0.136 0.000 0.992 297 Y CA -1.644 56.516 58.100 0.099 0.000 1.121 297 Y CB 2.294 40.766 38.460 0.021 0.000 1.184 297 Y HN 0.681 9.278 8.280 0.528 0.000 0.469 298 L N 2.362 123.747 121.223 0.270 0.000 2.326 298 L HA 0.209 4.777 4.340 0.380 0.000 0.278 298 L C -0.815 176.254 176.870 0.331 0.000 1.092 298 L CA -0.308 54.714 54.840 0.304 0.000 0.810 298 L CB 1.066 43.237 42.059 0.187 0.000 1.153 298 L HN 0.002 8.353 8.230 0.202 0.000 0.439 299 I N 1.732 122.523 120.570 0.369 0.000 2.474 299 I HA 0.718 5.279 4.170 0.334 -0.190 0.294 299 I C -1.143 175.132 176.117 0.263 0.000 1.005 299 I CA -1.349 60.135 61.300 0.307 0.000 1.113 299 I CB 3.150 41.304 38.000 0.257 0.000 1.289 299 I HN 0.387 8.859 8.210 0.437 0.000 0.436 300 S N 2.999 118.840 115.700 0.234 0.000 2.569 300 S HA 0.760 5.500 4.470 0.196 -0.153 0.280 300 S C -0.388 174.335 174.600 0.204 0.000 1.111 300 S CA -2.488 55.841 58.200 0.216 0.000 0.887 300 S CB 2.840 66.182 63.200 0.236 0.000 1.095 300 S HN 0.548 9.002 8.310 0.241 0.000 0.476 301 I N -2.341 118.344 120.570 0.191 0.000 3.861 301 I HA 0.526 4.875 4.170 0.298 0.000 0.329 301 I C -0.844 175.491 176.117 0.364 0.000 1.321 301 I CA -1.176 60.283 61.300 0.264 0.000 1.126 301 I CB 0.641 38.728 38.000 0.145 0.000 1.018 301 I HN 0.172 8.478 8.210 0.160 0.000 0.407 302 D N 2.716 123.259 120.400 0.239 0.000 2.471 302 D HA 0.437 5.077 4.640 -0.001 0.000 0.245 302 D C -1.079 175.232 176.300 0.017 0.000 1.116 302 D CA -3.458 50.586 54.000 0.073 0.000 0.853 302 D CB 1.875 42.714 40.800 0.065 0.000 1.123 302 D HN -0.288 8.152 8.370 0.226 0.066 0.540 303 P HA -0.019 4.507 4.420 0.177 0.000 0.226 303 P C 0.098 177.448 177.300 0.083 0.000 1.153 303 P CA 1.139 64.180 63.100 -0.098 0.000 0.777 303 P CB 0.443 31.794 31.700 -0.582 0.000 0.794 304 T N -6.892 107.654 114.554 -0.012 0.000 3.107 304 T HA -0.006 4.382 4.350 0.063 0.000 0.249 304 T C 0.267 174.998 174.700 0.052 0.000 1.096 304 T CA -0.336 61.781 62.100 0.029 0.000 1.012 304 T CB 0.475 69.334 68.868 -0.015 0.000 0.977 304 T HN -0.336 8.084 8.240 -0.074 -0.225 0.527 313 F N 2.755 122.742 119.950 0.062 0.000 2.541 313 F HA -0.055 4.520 4.527 0.079 0.000 0.378 313 F C -0.897 174.943 175.800 0.067 0.000 1.068 313 F CA 0.389 58.430 58.000 0.067 0.000 1.199 313 F CB 0.166 39.199 39.000 0.055 0.000 1.091 313 F HN -0.380 8.125 8.300 0.342 0.000 0.555 314 I N 6.873 127.146 120.570 -0.495 0.000 4.456 314 I HA 0.242 4.167 4.170 -0.409 0.000 0.329 314 I C -1.781 174.028 176.117 -0.514 0.000 1.313 314 I CA -1.557 59.490 61.300 -0.422 0.000 1.205 314 I CB 3.659 41.578 38.000 -0.135 0.000 1.179 314 I HN 0.225 8.259 8.210 -0.294 0.000 0.419 315 G N -3.099 105.351 108.800 -0.584 0.000 2.441 315 G HA2 0.191 4.101 3.960 -0.280 0.000 0.294 315 G HA3 0.191 4.113 3.960 -0.101 -0.022 0.294 315 G C -3.688 171.293 174.900 0.135 0.000 1.393 315 G CA 0.597 45.560 45.100 -0.228 0.000 0.796 315 G HN -0.871 7.070 8.290 -0.582 0.000 0.494 316 K N -0.835 119.715 120.400 0.251 0.000 2.542 316 K HA 0.882 5.615 4.320 0.366 -0.193 0.259 316 K C -2.740 174.032 176.600 0.288 0.000 0.932 316 K CA -0.991 55.515 56.287 0.365 0.000 0.820 316 K CB 4.729 37.510 32.500 0.468 0.000 1.345 316 K HN 0.100 8.477 8.250 0.212 0.000 0.432 317 L N 5.465 126.842 121.223 0.257 0.000 2.298 317 L HA 0.620 5.201 4.340 0.140 -0.157 0.284 317 L C -2.292 174.786 176.870 0.347 0.000 1.013 317 L CA -1.069 53.894 54.840 0.204 0.000 0.824 317 L CB 3.071 45.139 42.059 0.015 0.000 1.221 317 L HN 0.456 8.860 8.230 0.290 0.000 0.418 318 R N 7.522 128.221 120.500 0.331 0.000 2.534 318 R HA 0.749 5.426 4.340 0.293 -0.161 0.301 318 R C -1.485 174.913 176.300 0.164 0.000 0.961 318 R CA -2.076 54.201 56.100 0.296 0.000 0.871 318 R CB 3.637 34.146 30.300 0.349 0.000 1.170 318 R HN 0.756 9.188 8.270 0.270 0.000 0.446 319 S N 5.763 121.461 115.700 -0.002 0.000 2.672 319 S HA 0.769 5.007 4.470 -0.661 -0.164 0.276 319 S C 0.019 174.488 174.600 -0.218 0.000 1.207 319 S CA -1.259 56.678 58.200 -0.438 0.000 1.002 319 S CB 2.191 64.945 63.200 -0.743 0.000 0.998 319 S HN 0.701 9.050 8.310 0.065 0.000 0.542 320 N N 0.491 119.035 118.700 -0.261 0.000 2.347 320 N HA -0.087 4.612 4.740 -0.068 0.000 0.253 320 N C 0.752 176.197 175.510 -0.108 0.000 1.274 320 N CA -0.661 52.314 53.050 -0.124 0.000 0.941 320 N CB 0.039 38.469 38.487 -0.095 0.000 1.200 320 N HN 0.209 8.366 8.380 -0.372 0.000 0.514 321 L N -1.332 119.859 121.223 -0.055 0.000 2.013 321 L HA -0.330 3.990 4.340 -0.033 0.000 0.212 321 L C 1.127 177.970 176.870 -0.044 0.000 1.073 321 L CA 2.724 57.541 54.840 -0.037 0.000 0.753 321 L CB 0.039 42.087 42.059 -0.018 0.000 0.890 321 L HN 0.126 8.332 8.230 -0.039 0.000 0.432 322 L N -4.896 116.300 121.223 -0.045 0.000 2.083 322 L HA -0.259 4.068 4.340 -0.021 0.000 0.209 322 L C 0.988 177.828 176.870 -0.051 0.000 1.083 322 L CA 1.194 56.014 54.840 -0.034 0.000 0.752 322 L CB 0.051 42.100 42.059 -0.018 0.000 0.899 322 L HN -0.439 7.765 8.230 -0.043 0.000 0.433 323 G N -4.564 104.168 108.800 -0.114 0.000 2.179 323 G HA2 -0.314 3.497 3.960 -0.249 0.000 0.220 323 G HA3 -0.314 3.599 3.960 -0.078 0.000 0.220 323 G C -0.383 174.429 174.900 -0.147 0.000 0.990 323 G CA 0.330 45.336 45.100 -0.157 0.000 0.646 323 G HN 0.038 8.521 8.290 -0.145 -0.280 0.517 324 N N -2.151 116.506 118.700 -0.072 0.000 2.205 324 N HA -0.006 4.866 4.740 0.221 0.000 0.201 324 N C -1.628 173.974 175.510 0.154 0.000 1.128 324 N CA -0.076 53.041 53.050 0.112 0.000 0.867 324 N CB 0.810 39.362 38.487 0.109 0.000 0.996 324 N HN -0.346 8.075 8.380 -0.078 -0.088 0.503 325 R N -1.461 118.977 120.500 -0.104 0.000 2.686 325 R HA 0.887 5.498 4.340 0.114 -0.203 0.286 325 R C -2.302 173.808 176.300 -0.317 0.000 0.969 325 R CA -0.946 55.123 56.100 -0.052 0.000 0.898 325 R CB 4.498 34.775 30.300 -0.039 0.000 1.183 325 R HN -0.663 7.711 8.270 -0.253 -0.256 0.456 326 F N 0.684 120.614 119.950 -0.033 0.000 2.576 326 F HA 0.781 5.489 4.527 -0.009 -0.187 0.313 326 F C -0.400 175.318 175.800 -0.137 0.000 1.078 326 F CA -1.308 56.661 58.000 -0.051 0.000 0.921 326 F CB 4.787 43.755 39.000 -0.053 0.000 1.232 326 F HN 0.572 9.011 8.300 0.233 0.000 0.459 327 T N 3.484 118.044 114.554 0.009 0.000 2.856 327 T HA 0.540 4.889 4.350 -0.250 -0.149 0.283 327 T C -1.228 173.263 174.700 -0.349 0.000 1.008 327 T CA -0.771 61.173 62.100 -0.260 0.000 0.997 327 T CB 2.410 71.002 68.868 -0.459 0.000 0.992 327 T HN 0.625 8.896 8.240 0.052 0.000 0.454 328 V N 4.995 124.653 119.914 -0.425 0.000 2.398 328 V HA 0.593 4.791 4.120 -0.183 -0.187 0.286 328 V C -1.234 174.591 176.094 -0.449 0.000 1.026 328 V CA -1.160 60.951 62.300 -0.314 0.000 0.868 328 V CB 1.105 32.803 31.823 -0.209 0.000 0.982 328 V HN 0.674 8.620 8.190 -0.407 0.000 0.443 329 F N 6.803 126.761 119.950 0.013 0.000 2.507 329 F HA 0.942 5.675 4.527 -0.001 -0.206 0.327 329 F C 0.373 176.156 175.800 -0.028 0.000 1.068 329 F CA -1.928 56.078 58.000 0.010 0.000 0.965 329 F CB 3.063 42.096 39.000 0.054 0.000 1.192 329 F HN 0.619 8.993 8.300 0.124 0.000 0.476 330 D N 0.754 121.246 120.400 0.154 0.000 2.348 330 D HA -0.082 4.640 4.640 -0.058 -0.116 0.272 330 D C 0.212 176.479 176.300 -0.054 0.000 1.237 330 D CA -0.815 53.186 54.000 0.001 0.000 1.042 330 D CB 0.900 41.691 40.800 -0.014 0.000 1.117 330 D HN -0.123 8.351 8.370 0.172 0.000 0.548 331 N N -2.477 116.111 118.700 -0.187 0.000 2.314 331 N HA -0.057 4.411 4.740 -0.454 0.000 0.200 331 N C 0.307 175.857 175.510 0.067 0.000 1.135 331 N CA -0.441 52.441 53.050 -0.280 0.000 0.835 331 N CB -0.478 37.713 38.487 -0.493 0.000 0.989 331 N HN 0.063 8.344 8.380 -0.164 0.000 0.478 332 G N -0.561 108.273 108.800 0.057 0.000 2.621 332 G HA2 -0.027 3.971 3.960 0.062 0.000 0.271 332 G HA3 -0.027 4.021 3.960 0.046 -0.060 0.271 332 G C -1.382 173.555 174.900 0.062 0.000 1.236 332 G CA -0.717 44.420 45.100 0.062 0.000 0.958 332 G HN -0.606 7.910 8.290 0.044 -0.199 0.512 333 Q N -0.854 118.966 119.800 0.034 0.000 2.299 333 Q HA -0.019 4.329 4.340 0.014 0.000 0.246 333 Q C -0.408 175.574 176.000 -0.030 0.000 0.935 333 Q CA -0.308 55.500 55.803 0.009 0.000 0.887 333 Q CB 2.144 30.889 28.738 0.011 0.000 1.223 333 Q HN -0.055 8.233 8.270 0.031 0.000 0.439 334 N N 5.343 124.004 118.700 -0.065 0.000 2.452 334 N HA 0.053 4.720 4.740 -0.121 0.000 0.266 334 N C -0.377 175.120 175.510 -0.020 0.000 1.175 334 N CA -1.928 51.069 53.050 -0.088 0.000 0.945 334 N CB 0.090 38.505 38.487 -0.120 0.000 1.063 334 N HN 0.489 8.832 8.380 -0.062 0.000 0.472 335 P HA -0.130 4.326 4.420 0.061 0.000 0.218 335 P C 1.399 178.753 177.300 0.090 0.000 1.149 335 P CA 1.950 65.090 63.100 0.066 0.000 0.817 335 P CB 0.536 32.293 31.700 0.095 0.000 0.785 336 Q N -4.522 115.307 119.800 0.048 0.000 2.364 336 Q HA -0.196 4.169 4.340 0.041 0.000 0.209 336 Q C 1.449 177.464 176.000 0.024 0.000 0.977 336 Q CA 1.560 57.382 55.803 0.032 0.000 0.885 336 Q CB -0.878 27.864 28.738 0.006 0.000 0.941 336 Q HN -0.482 8.015 8.270 0.027 -0.210 0.464 337 R N -3.242 117.269 120.500 0.018 0.000 2.317 337 R HA 0.083 4.427 4.340 0.006 0.000 0.208 337 R C 0.117 176.433 176.300 0.027 0.000 0.914 337 R CA -0.270 55.836 56.100 0.010 0.000 1.060 337 R CB 0.858 31.152 30.300 -0.009 0.000 1.015 337 R HN -0.496 7.619 8.270 0.015 0.164 0.498 338 G N -0.065 108.769 108.800 0.056 0.000 2.902 338 G HA2 0.059 4.062 3.960 0.072 0.000 0.293 338 G HA3 0.059 4.045 3.960 0.043 0.000 0.293 338 G C -1.511 173.455 174.900 0.111 0.000 3.296 338 G CA 0.497 45.638 45.100 0.068 0.000 0.614 338 G HN -0.544 7.633 8.290 0.072 0.156 0.354 339 Y N 5.509 125.807 120.300 -0.004 0.000 2.497 339 Y HA -0.317 4.232 4.550 -0.000 0.000 0.292 339 Y C -0.396 175.505 175.900 0.001 0.000 1.137 339 Y CA 1.015 59.114 58.100 -0.001 0.000 1.285 339 Y CB 0.012 38.472 38.460 -0.000 0.000 0.991 339 Y HN 0.241 8.669 8.280 0.247 0.000 0.556 340 S N -3.066 112.621 115.700 -0.021 0.000 2.575 340 S HA 0.042 4.412 4.470 -0.168 0.000 0.215 340 S C -0.379 174.165 174.600 -0.093 0.000 0.966 340 S CA -0.237 57.909 58.200 -0.089 0.000 0.911 340 S CB 0.085 63.275 63.200 -0.016 0.000 0.780 340 S HN -0.375 7.921 8.310 0.045 0.041 0.514 341 T N 4.754 119.260 114.554 -0.080 0.000 2.901 341 T HA -0.101 4.225 4.350 -0.039 0.000 0.301 341 T C -1.043 173.612 174.700 -0.075 0.000 1.012 341 T CA 1.061 63.129 62.100 -0.054 0.000 1.135 341 T CB 0.678 69.531 68.868 -0.025 0.000 0.936 341 T HN -0.845 7.287 8.240 -0.071 0.066 0.539 342 N N 4.899 123.569 118.700 -0.050 0.000 2.359 342 N HA -0.201 4.505 4.740 -0.057 0.000 0.261 342 N C 1.681 177.166 175.510 -0.041 0.000 1.267 342 N CA 0.455 53.478 53.050 -0.046 0.000 0.864 342 N CB 0.301 38.772 38.487 -0.026 0.000 1.063 342 N HN 0.138 8.496 8.380 -0.037 0.000 0.474 343 V N 5.638 125.523 119.914 -0.048 0.000 2.324 343 V HA -0.478 3.618 4.120 -0.040 0.000 0.250 343 V C 1.568 177.654 176.094 -0.014 0.000 1.060 343 V CA 3.392 65.671 62.300 -0.035 0.000 1.042 343 V CB -0.039 31.764 31.823 -0.033 0.000 0.650 343 V HN 0.459 8.617 8.190 -0.054 0.000 0.450 344 A N -2.288 120.525 122.820 -0.011 0.000 2.076 344 A HA -0.302 4.019 4.320 0.001 0.000 0.220 344 A C 1.007 178.593 177.584 0.003 0.000 1.160 344 A CA 2.090 54.126 52.037 -0.002 0.000 0.653 344 A CB -0.583 18.415 19.000 -0.002 0.000 0.801 344 A HN -0.172 8.112 8.150 -0.015 -0.143 0.455 345 S N -3.008 112.692 115.700 0.001 0.000 2.575 345 S HA -0.046 4.432 4.470 0.013 0.000 0.215 345 S C -0.831 173.777 174.600 0.014 0.000 0.966 345 S CA -0.205 58.000 58.200 0.009 0.000 0.911 345 S CB 0.557 63.761 63.200 0.006 0.000 0.780 345 S HN -0.328 7.830 8.310 -0.006 0.148 0.514 346 L N 1.000 122.230 121.223 0.011 0.000 2.417 346 L HA 0.042 4.522 4.340 0.014 -0.131 0.268 346 L C -0.360 176.531 176.870 0.034 0.000 1.158 346 L CA -0.288 54.562 54.840 0.018 0.000 0.819 346 L CB 0.801 42.870 42.059 0.016 0.000 1.112 346 L HN -0.498 7.578 8.230 0.005 0.157 0.458 347 R N -0.242 120.281 120.500 0.039 0.000 2.590 347 R HA 0.036 4.583 4.340 0.074 -0.163 0.274 347 R C -0.412 175.968 176.300 0.134 0.000 1.061 347 R CA -0.322 55.825 56.100 0.078 0.000 1.081 347 R CB 0.398 30.724 30.300 0.042 0.000 0.984 347 R HN 0.055 8.337 8.270 0.020 0.000 0.448 348 Q N 1.576 121.462 119.800 0.143 0.000 2.215 348 Q HA 0.489 5.026 4.340 0.129 -0.120 0.256 348 Q C -0.405 175.701 176.000 0.177 0.000 0.972 348 Q CA -1.702 54.179 55.803 0.130 0.000 0.889 348 Q CB 3.359 32.130 28.738 0.056 0.000 1.281 348 Q HN 0.073 8.850 8.270 0.119 -0.435 0.456 349 E N 0.259 120.509 120.200 0.084 0.000 2.146 349 E HA 0.282 4.684 4.350 -0.165 -0.151 0.282 349 E C -0.143 176.396 176.600 -0.101 0.000 0.989 349 E CA -0.693 55.664 56.400 -0.071 0.000 0.799 349 E CB 1.020 30.662 29.700 -0.096 0.000 1.088 349 E HN 0.009 8.411 8.360 0.070 0.000 0.397 350 L N 2.811 123.944 121.223 -0.150 0.000 2.515 350 L HA 0.100 4.377 4.340 -0.105 0.000 0.223 350 L C -0.733 176.038 176.870 -0.164 0.000 1.079 350 L CA 0.170 54.931 54.840 -0.132 0.000 0.857 350 L CB 0.984 42.972 42.059 -0.117 0.000 1.050 350 L HN 0.515 8.624 8.230 -0.201 0.000 0.476 351 A N -5.665 117.030 122.820 -0.208 0.000 2.583 351 A HA 0.478 4.856 4.320 -0.201 -0.178 0.292 351 A C -2.914 174.526 177.584 -0.241 0.000 1.045 351 A CA -0.184 51.724 52.037 -0.216 0.000 0.672 351 A CB 3.086 21.955 19.000 -0.217 0.000 1.283 351 A HN -0.921 7.081 8.150 -0.246 0.000 0.419 352 A N -1.264 121.410 122.820 -0.242 0.000 2.515 352 A HA 1.104 5.486 4.320 -0.193 -0.178 0.298 352 A C -2.381 175.031 177.584 -0.286 0.000 1.059 352 A CA -1.573 50.326 52.037 -0.230 0.000 0.698 352 A CB 3.860 22.733 19.000 -0.213 0.000 1.289 352 A HN 0.317 8.314 8.150 -0.255 0.000 0.404 353 V N 1.026 120.804 119.914 -0.228 0.000 2.577 353 V HA 0.790 4.835 4.120 -0.457 -0.198 0.303 353 V C -1.505 174.437 176.094 -0.254 0.000 1.042 353 V CA -1.658 60.437 62.300 -0.341 0.000 0.872 353 V CB 3.227 34.814 31.823 -0.392 0.000 0.998 353 V HN 0.044 8.166 8.190 -0.114 0.000 0.423 354 I N 5.998 126.328 120.570 -0.400 0.000 2.389 354 I HA 0.406 4.670 4.170 -0.076 -0.140 0.288 354 I C -1.250 174.691 176.117 -0.294 0.000 0.999 354 I CA -1.251 59.910 61.300 -0.232 0.000 1.129 354 I CB 2.166 40.034 38.000 -0.219 0.000 1.288 354 I HN 0.646 8.551 8.210 -0.508 0.000 0.444 355 Y N 7.487 127.793 120.300 0.010 0.000 2.342 355 Y HA 0.372 5.070 4.550 -0.026 -0.164 0.334 355 Y C 0.259 176.174 175.900 0.025 0.000 1.067 355 Y CA -1.137 56.967 58.100 0.007 0.000 1.128 355 Y CB 1.775 40.259 38.460 0.040 0.000 1.200 355 Y HN 0.196 8.612 8.280 0.226 0.000 0.464 356 E N 4.261 124.563 120.200 0.169 0.000 2.373 356 E HA 0.072 4.487 4.350 0.109 0.000 0.263 356 E C -0.478 176.193 176.600 0.119 0.000 1.073 356 E CA -0.071 56.401 56.400 0.119 0.000 0.894 356 E CB 1.492 31.243 29.700 0.084 0.000 1.008 356 E HN 0.073 8.523 8.360 0.149 0.000 0.420 357 T N 3.076 117.680 114.554 0.083 0.000 2.799 357 T HA 0.151 4.539 4.350 0.064 0.000 0.286 357 T C -0.131 174.596 174.700 0.045 0.000 0.973 357 T CA -0.546 61.591 62.100 0.062 0.000 1.035 357 T CB 1.009 69.908 68.868 0.051 0.000 0.932 357 T HN 0.023 8.308 8.240 0.075 0.000 0.469 358 N N 5.385 124.108 118.700 0.037 0.000 2.493 358 N HA 0.099 4.857 4.740 0.030 0.000 0.275 358 N C -0.024 175.500 175.510 0.023 0.000 1.186 358 N CA -0.621 52.446 53.050 0.030 0.000 0.978 358 N CB 0.427 38.931 38.487 0.028 0.000 1.184 358 N HN 0.062 nan 8.380 nan 0.000 0.487 359 V N 1.264 121.189 119.914 0.019 0.000 2.763 359 V HA -0.168 3.962 4.120 0.016 0.000 0.306 359 V C 0.962 177.065 176.094 0.015 0.000 1.059 359 V CA 0.128 62.438 62.300 0.016 0.000 1.138 359 V CB 0.548 32.379 31.823 0.013 0.000 0.940 359 V HN 0.139 8.340 8.190 0.019 0.000 0.489 365 P HA -0.037 4.440 4.420 0.095 0.000 0.268 365 P C -0.803 176.546 177.300 0.081 0.000 1.205 365 P CA -0.408 62.745 63.100 0.089 0.000 0.771 365 P CB 0.603 32.370 31.700 0.111 0.000 0.858 366 R N 2.219 122.779 120.500 0.101 0.000 2.474 366 R HA 0.139 4.535 4.340 0.093 0.000 0.295 366 R C -0.647 175.731 176.300 0.130 0.000 0.980 366 R CA -1.237 54.936 56.100 0.121 0.000 0.934 366 R CB 1.861 32.258 30.300 0.162 0.000 1.101 366 R HN 0.145 8.483 8.270 0.113 0.000 0.469 367 R N 1.854 122.409 120.500 0.092 0.000 2.543 367 R HA -0.162 4.330 4.340 0.042 -0.127 0.277 367 R C -0.555 175.754 176.300 0.015 0.000 1.074 367 R CA 0.721 56.852 56.100 0.051 0.000 1.076 367 R CB 0.714 31.035 30.300 0.036 0.000 0.993 367 R HN 0.267 8.588 8.270 0.084 0.000 0.459 368 M N 3.007 122.558 119.600 -0.082 0.000 2.464 368 M HA 0.684 5.103 4.480 -0.393 -0.175 0.308 368 M C -0.708 175.456 176.300 -0.226 0.000 1.127 368 M CA -0.625 54.494 55.300 -0.301 0.000 0.913 368 M CB 4.539 36.833 32.600 -0.510 0.000 1.689 368 M HN 0.389 8.973 8.290 -0.057 -0.329 0.445 369 T N 5.209 119.549 114.554 -0.357 0.000 2.807 369 T HA 0.567 4.716 4.350 -0.584 -0.150 0.279 369 T C -1.301 173.015 174.700 -0.639 0.000 0.993 369 T CA -0.657 61.127 62.100 -0.526 0.000 0.970 369 T CB 1.914 70.448 68.868 -0.555 0.000 0.950 369 T HN 0.594 8.589 8.240 -0.409 0.000 0.441 370 V N 7.780 127.315 119.914 -0.631 0.000 2.487 370 V HA 0.724 4.741 4.120 -0.500 -0.197 0.298 370 V C -1.870 173.936 176.094 -0.481 0.000 1.028 370 V CA -1.633 60.363 62.300 -0.506 0.000 0.860 370 V CB 2.668 34.254 31.823 -0.396 0.000 0.991 370 V HN 0.492 8.281 8.190 -0.668 0.000 0.427 371 I N 6.426 126.741 120.570 -0.424 0.000 2.433 371 I HA 0.786 4.973 4.170 -0.294 -0.194 0.292 371 I C -0.770 175.215 176.117 -0.221 0.000 1.001 371 I CA -2.519 58.589 61.300 -0.321 0.000 1.119 371 I CB 1.422 39.230 38.000 -0.320 0.000 1.289 371 I HN 0.289 8.252 8.210 -0.412 0.000 0.438 372 I N 0.133 120.607 120.570 -0.160 0.000 3.074 372 I HA 0.688 4.772 4.170 -0.144 0.000 0.310 372 I C -2.915 173.147 176.117 -0.092 0.000 1.153 372 I CA -3.891 57.329 61.300 -0.134 0.000 0.993 372 I CB 2.024 39.940 38.000 -0.140 0.000 1.237 372 I HN 0.512 8.637 8.210 -0.141 0.000 0.443 373 P HA 0.003 4.399 4.420 -0.041 0.000 0.271 373 P C 0.067 177.335 177.300 -0.055 0.000 1.218 373 P CA -0.392 62.675 63.100 -0.056 0.000 0.780 373 P CB 0.316 31.985 31.700 -0.052 0.000 0.901 374 G N 1.662 110.443 108.800 -0.031 0.000 2.634 374 G HA2 -0.004 3.936 3.960 -0.034 0.000 0.255 374 G HA3 -0.004 4.000 3.960 -0.012 -0.051 0.255 374 G C -1.213 173.671 174.900 -0.026 0.000 1.205 374 G CA -0.532 44.552 45.100 -0.026 0.000 0.884 374 G HN 0.356 8.634 8.290 -0.020 0.000 0.549 375 M N -1.003 118.588 119.600 -0.015 0.000 2.598 375 M HA 0.652 5.286 4.480 0.005 -0.151 0.317 375 M C 0.241 176.560 176.300 0.033 0.000 1.179 375 M CA -3.508 51.800 55.300 0.013 0.000 0.936 375 M CB 2.916 35.544 32.600 0.045 0.000 1.713 375 M HN 0.047 8.330 8.290 -0.012 0.000 0.460 376 S N 2.938 118.662 115.700 0.040 0.000 2.641 376 S HA 0.249 4.733 4.470 0.023 0.000 0.261 376 S C 1.207 175.831 174.600 0.040 0.000 1.257 376 S CA -0.473 57.746 58.200 0.032 0.000 0.983 376 S CB 1.113 64.328 63.200 0.025 0.000 0.990 376 S HN 0.231 8.567 8.310 0.043 0.000 0.572 377 A N 0.175 123.008 122.820 0.021 0.000 2.168 377 A HA -0.054 4.274 4.320 0.012 0.000 0.215 377 A C 0.658 178.246 177.584 0.006 0.000 1.152 377 A CA 2.332 54.376 52.037 0.011 0.000 0.716 377 A CB -0.620 18.381 19.000 0.001 0.000 0.794 377 A HN 0.461 8.620 8.150 0.016 0.000 0.465 378 E N -1.444 118.765 120.200 0.015 0.000 2.482 378 E HA -0.182 4.170 4.350 0.002 0.000 0.196 378 E C -0.501 176.116 176.600 0.029 0.000 1.047 378 E CA -0.377 56.032 56.400 0.014 0.000 0.869 378 E CB -0.324 29.386 29.700 0.016 0.000 0.836 378 E HN -0.129 8.203 8.360 0.019 0.040 0.520 379 N N -4.372 114.367 118.700 0.065 0.000 2.754 379 N HA -0.449 4.450 4.740 0.266 0.000 0.248 379 N C -1.669 173.945 175.510 0.173 0.000 1.093 379 N CA 1.241 54.386 53.050 0.158 0.000 0.699 379 N CB -1.199 37.298 38.487 0.017 0.000 1.016 379 N HN -0.271 7.961 8.380 0.066 0.188 0.552 380 E N -2.478 117.780 120.200 0.098 0.000 2.320 380 E HA 0.221 4.618 4.350 0.078 0.000 0.264 380 E C -1.628 174.992 176.600 0.034 0.000 0.923 380 E CA -1.842 54.597 56.400 0.064 0.000 0.796 380 E CB 4.142 33.864 29.700 0.037 0.000 1.262 380 E HN -0.835 7.545 8.360 0.075 0.025 0.428 381 R N 1.125 121.629 120.500 0.006 0.000 2.491 381 R HA -0.129 4.196 4.340 -0.025 0.000 0.283 381 R C 0.098 176.393 176.300 -0.008 0.000 1.072 381 R CA 0.955 57.045 56.100 -0.017 0.000 1.048 381 R CB 0.765 31.044 30.300 -0.035 0.000 0.983 381 R HN 0.388 8.659 8.270 0.003 0.000 0.450 382 V N 8.197 128.105 119.914 -0.009 0.000 2.353 382 V HA 0.102 4.222 4.120 0.001 0.000 0.264 382 V C -1.999 174.091 176.094 -0.006 0.000 1.049 382 V CA -2.126 60.172 62.300 -0.003 0.000 0.896 382 V CB 0.092 31.915 31.823 0.000 0.000 1.025 382 V HN 0.178 8.360 8.190 -0.014 0.000 0.475 383 P HA -0.002 4.413 4.420 -0.008 0.000 0.271 383 P C -1.172 176.132 177.300 0.006 0.000 1.218 383 P CA -0.431 62.668 63.100 -0.001 0.000 0.780 383 P CB 0.638 32.340 31.700 0.004 0.000 0.901 384 I N 3.629 124.204 120.570 0.009 0.000 2.382 384 I HA 0.180 4.363 4.170 0.022 0.000 0.285 384 I C -1.460 174.682 176.117 0.042 0.000 1.007 384 I CA -0.415 60.897 61.300 0.021 0.000 1.142 384 I CB 1.812 39.820 38.000 0.012 0.000 1.289 384 I HN 0.356 8.569 8.210 0.004 0.000 0.453 385 R N 8.243 128.771 120.500 0.047 0.000 2.513 385 R HA 0.632 5.156 4.340 0.080 -0.136 0.283 385 R C -2.715 173.623 176.300 0.064 0.000 1.535 385 R CA -3.387 52.749 56.100 0.061 0.000 1.315 385 R CB 1.673 31.998 30.300 0.042 0.000 1.163 385 R HN 0.404 8.699 8.270 0.041 0.000 0.573 386 P HA 0.066 4.529 4.420 0.072 0.000 0.268 386 P C -0.211 177.138 177.300 0.082 0.000 1.205 386 P CA -0.413 62.737 63.100 0.082 0.000 0.771 386 P CB 0.519 32.280 31.700 0.103 0.000 0.858 387 R N -1.063 119.489 120.500 0.087 0.000 2.300 387 R HA 0.038 4.439 4.340 0.102 0.000 0.199 387 R C -0.959 175.431 176.300 0.150 0.000 0.920 387 R CA -0.488 55.683 56.100 0.117 0.000 1.046 387 R CB 0.324 30.701 30.300 0.129 0.000 0.984 387 R HN 0.528 8.847 8.270 0.082 0.000 0.493 388 N N -6.017 112.745 118.700 0.103 0.000 3.116 388 N HA 0.037 4.963 4.740 0.078 -0.139 0.244 388 N C -1.292 174.258 175.510 0.065 0.000 1.485 388 N CA -0.641 52.455 53.050 0.077 0.000 0.884 388 N CB 0.463 38.981 38.487 0.052 0.000 1.415 388 N HN -0.817 7.574 8.380 0.091 0.044 0.524 389 A N -1.548 121.303 122.820 0.051 0.000 2.265 389 A HA 0.091 4.457 4.320 0.077 0.000 0.213 389 A C 0.319 177.933 177.584 0.049 0.000 1.255 389 A CA 0.905 52.977 52.037 0.058 0.000 0.862 389 A CB -0.882 18.148 19.000 0.050 0.000 0.852 389 A HN 0.377 8.551 8.150 0.039 0.000 0.484 390 S N -1.788 113.937 115.700 0.042 0.000 2.605 390 S HA 0.056 4.545 4.470 0.031 0.000 0.217 390 S C -0.536 174.088 174.600 0.040 0.000 0.958 390 S CA 0.367 58.587 58.200 0.034 0.000 0.919 390 S CB 0.760 63.974 63.200 0.023 0.000 0.780 390 S HN -0.377 8.128 8.310 0.042 -0.170 0.507 391 D N 0.220 120.652 120.400 0.053 0.000 2.583 391 D HA 0.142 4.811 4.640 0.049 0.000 0.248 391 D C -1.933 174.408 176.300 0.069 0.000 1.209 391 D CA -0.434 53.599 54.000 0.055 0.000 0.848 391 D CB 2.943 43.773 40.800 0.051 0.000 1.431 391 D HN -0.850 7.491 8.370 0.060 0.065 0.436 392 G N -1.370 107.468 108.800 0.063 0.000 2.368 392 G HA2 -0.037 3.961 3.960 0.063 0.000 0.302 392 G HA3 -0.037 3.968 3.960 0.075 0.000 0.302 392 G C -0.692 174.235 174.900 0.046 0.000 1.329 392 G CA -0.313 44.825 45.100 0.063 0.000 0.935 392 G HN -0.221 8.103 8.290 0.055 0.000 0.590 393 L N 0.922 122.154 121.223 0.015 0.000 2.027 393 L HA -0.218 4.136 4.340 0.023 0.000 0.206 393 L C 1.172 178.079 176.870 0.062 0.000 1.074 393 L CA 2.599 57.443 54.840 0.007 0.000 0.745 393 L CB 0.282 42.301 42.059 -0.067 0.000 0.898 393 L HN 0.176 8.752 8.230 -0.007 -0.351 0.433 394 L N -4.056 117.195 121.223 0.048 0.000 2.083 394 L HA -0.244 4.190 4.340 0.156 0.000 0.209 394 L C 1.142 178.113 176.870 0.169 0.000 1.083 394 L CA 2.245 57.156 54.840 0.118 0.000 0.752 394 L CB 0.052 42.153 42.059 0.069 0.000 0.899 394 L HN -0.380 7.858 8.230 0.014 0.000 0.433 395 V N -3.463 116.514 119.914 0.104 0.000 2.295 395 V HA -0.467 3.696 4.120 0.073 0.000 0.246 395 V C 1.763 177.904 176.094 0.078 0.000 1.049 395 V CA 3.608 65.956 62.300 0.080 0.000 1.024 395 V CB -0.073 31.785 31.823 0.059 0.000 0.648 395 V HN -0.663 7.577 8.190 0.084 0.000 0.447 396 R N -1.228 119.327 120.500 0.092 0.000 2.081 396 R HA -0.238 4.131 4.340 0.048 0.000 0.235 396 R C 2.998 179.368 176.300 0.117 0.000 1.131 396 R CA 3.007 59.157 56.100 0.082 0.000 0.960 396 R CB -0.538 29.810 30.300 0.079 0.000 0.856 396 R HN -0.364 7.961 8.270 0.092 0.000 0.436 397 W N 1.938 123.223 121.300 -0.025 0.000 2.332 397 W HA -0.259 4.383 4.660 -0.029 0.000 0.321 397 W C 2.031 178.539 176.519 -0.018 0.000 1.219 397 W CA 1.607 58.936 57.345 -0.028 0.000 1.277 397 W CB -0.345 29.090 29.460 -0.041 0.000 1.161 397 W HN 0.075 nan 8.180 nan 0.000 0.476 398 Q N -0.714 119.017 119.800 -0.115 0.000 2.226 398 Q HA -0.219 3.842 4.340 -0.466 0.000 0.204 398 Q C 1.384 177.254 176.000 -0.217 0.000 0.975 398 Q CA 1.356 57.010 55.803 -0.248 0.000 0.866 398 Q CB -0.250 28.457 28.738 -0.051 0.000 0.915 398 Q HN 0.264 nan 8.270 nan 0.000 0.440 399 N N -0.093 118.532 118.700 -0.124 0.000 2.463 399 N HA -0.049 4.633 4.740 -0.096 0.000 0.181 399 N C -0.231 175.205 175.510 -0.124 0.000 1.078 399 N CA 0.172 53.165 53.050 -0.096 0.000 0.902 399 N CB 0.286 38.748 38.487 -0.041 0.000 0.970 399 N HN 0.013 8.243 8.380 -0.073 0.106 0.451 400 K N -3.538 116.753 120.400 -0.182 0.000 3.150 400 K HA -0.324 3.870 4.320 -0.210 0.000 0.267 400 K C -1.336 175.221 176.600 -0.071 0.000 1.028 400 K CA 0.698 56.879 56.287 -0.176 0.000 0.753 400 K CB -3.008 29.366 32.500 -0.210 0.000 1.288 400 K HN 0.263 nan 8.250 nan 0.000 0.473 401 T N -1.762 112.776 114.554 -0.027 0.000 3.262 401 T HA 0.238 4.585 4.350 -0.005 0.000 0.374 401 T C -0.091 174.628 174.700 0.031 0.000 1.504 401 T CA -0.812 61.288 62.100 0.001 0.000 1.158 401 T CB 0.224 69.094 68.868 0.004 0.000 1.157 401 T HN -0.252 7.976 8.240 -0.020 0.000 0.644 402 L N 3.646 124.892 121.223 0.039 0.000 2.741 402 L HA 0.234 4.625 4.340 0.085 0.000 0.237 402 L C 1.478 178.380 176.870 0.053 0.000 1.178 402 L CA -0.506 54.376 54.840 0.070 0.000 0.973 402 L CB -0.253 41.867 42.059 0.102 0.000 1.255 402 L HN 0.364 8.611 8.230 0.027 0.000 0.498 403 E N 1.814 122.036 120.200 0.036 0.000 2.049 403 E HA -0.340 4.029 4.350 0.031 0.000 0.198 403 E C 0.621 177.238 176.600 0.027 0.000 1.007 403 E CA 2.833 59.251 56.400 0.029 0.000 0.809 403 E CB 0.033 29.746 29.700 0.021 0.000 0.749 403 E HN -0.021 8.298 8.360 0.031 0.059 0.450 404 S N -3.410 112.305 115.700 0.025 0.000 2.701 404 S HA -0.009 4.470 4.470 0.015 0.000 0.220 404 S C -0.628 173.981 174.600 0.014 0.000 0.954 404 S CA 0.369 58.580 58.200 0.017 0.000 0.936 404 S CB -0.048 63.161 63.200 0.015 0.000 0.777 404 S HN 0.158 8.484 8.310 0.026 0.000 0.518 405 L N -0.067 121.171 121.223 0.024 0.000 2.279 405 L HA 0.689 5.203 4.340 -0.002 -0.175 0.262 405 L C -0.783 176.102 176.870 0.025 0.000 1.019 405 L CA -1.359 53.491 54.840 0.017 0.000 0.823 405 L CB 3.805 45.884 42.059 0.033 0.000 1.358 405 L HN -0.698 7.468 8.230 0.034 0.084 0.432 406 I N 0.238 120.810 120.570 0.003 0.000 2.436 406 I HA 0.276 4.493 4.170 0.079 0.000 0.289 406 I C -1.651 174.453 176.117 -0.021 0.000 1.010 406 I CA -1.101 60.216 61.300 0.029 0.000 1.098 406 I CB 3.596 41.603 38.000 0.011 0.000 1.266 406 I HN 0.353 8.549 8.210 -0.023 0.000 0.434 407 E N 7.720 127.913 120.200 -0.012 0.000 2.175 407 E HA 0.466 4.789 4.350 -0.252 -0.125 0.278 407 E C -1.425 175.016 176.600 -0.266 0.000 0.969 407 E CA -1.223 55.076 56.400 -0.169 0.000 0.796 407 E CB 2.035 31.696 29.700 -0.064 0.000 1.104 407 E HN 0.256 8.649 8.360 0.055 0.000 0.395 408 L N 3.455 124.424 121.223 -0.423 0.000 2.376 408 L HA 0.594 4.887 4.340 -0.244 -0.100 0.258 408 L C -1.199 175.293 176.870 -0.629 0.000 1.013 408 L CA -1.212 53.418 54.840 -0.349 0.000 0.822 408 L CB 3.780 45.729 42.059 -0.183 0.000 1.388 408 L HN 0.255 8.168 8.230 -0.529 0.000 0.413 409 H N -1.829 117.156 119.070 -0.141 0.000 2.977 409 H HA 0.646 5.233 4.556 -0.202 -0.152 0.350 409 H C -0.782 174.483 175.328 -0.104 0.000 1.238 409 H CA -1.311 54.648 56.048 -0.147 0.000 1.124 409 H CB 4.656 34.352 29.762 -0.109 0.000 1.866 409 H HN 0.449 8.708 8.280 -0.035 0.000 0.550 410 N N 1.328 120.042 118.700 0.024 0.000 2.518 410 N HA 0.020 4.993 4.740 0.043 -0.208 0.266 410 N C -0.087 175.469 175.510 0.078 0.000 1.196 410 N CA -0.148 52.922 53.050 0.033 0.000 0.947 410 N CB 0.891 39.379 38.487 0.002 0.000 1.098 410 N HN -0.057 8.324 8.380 0.001 0.000 0.450 411 K N 3.149 123.606 120.400 0.096 0.000 2.339 411 K HA 0.196 4.556 4.320 0.066 0.000 0.286 411 K C -1.559 175.087 176.600 0.076 0.000 1.050 411 K CA -1.783 54.550 56.287 0.076 0.000 0.956 411 K CB 0.095 32.633 32.500 0.065 0.000 0.990 411 K HN 0.126 8.447 8.250 0.118 0.000 0.475 412 P HA 0.034 4.497 4.420 0.072 0.000 0.267 412 P C -2.132 175.228 177.300 0.099 0.000 1.205 412 P CA -1.193 61.949 63.100 0.071 0.000 0.765 412 P CB -0.525 31.205 31.700 0.050 0.000 0.828 413 P HA -0.112 4.382 4.420 0.123 0.000 0.272 413 P C -1.403 176.078 177.300 0.301 0.000 1.230 413 P CA -0.250 62.961 63.100 0.186 0.000 0.788 413 P CB 0.587 32.429 31.700 0.236 0.000 0.949 414 V N -5.782 114.291 119.914 0.264 0.000 3.001 414 V HA 0.499 4.891 4.120 0.453 0.000 0.314 414 V C -1.399 174.726 176.094 0.051 0.000 1.099 414 V CA -2.869 59.594 62.300 0.272 0.000 0.989 414 V CB 3.704 35.606 31.823 0.133 0.000 1.040 414 V HN 0.260 8.549 8.190 0.165 0.000 0.434 415 W N 3.389 124.472 121.300 -0.362 0.000 2.308 415 W HA -0.088 4.099 4.660 -1.023 -0.141 0.324 415 W C -1.114 175.233 176.519 -0.286 0.000 1.387 415 W CA 0.855 57.813 57.345 -0.646 0.000 1.250 415 W CB 0.627 29.762 29.460 -0.541 0.000 1.257 415 W HN 0.150 8.432 8.180 0.169 0.000 0.554 416 N N 8.772 126.924 118.700 -0.914 0.000 2.546 416 N HA 0.114 4.600 4.740 -0.425 0.000 0.238 416 N C -0.317 174.600 175.510 -0.989 0.000 0.984 416 N CA -0.649 51.995 53.050 -0.677 0.000 0.935 416 N CB 1.609 39.822 38.487 -0.456 0.000 1.122 416 N HN 0.231 7.898 8.380 -1.188 0.000 0.510 417 D N 5.474 125.522 120.400 -0.587 0.000 2.310 417 D HA -0.226 4.213 4.640 -0.336 0.000 0.212 417 D C 0.664 176.836 176.300 -0.214 0.000 0.965 417 D CA 2.474 56.296 54.000 -0.297 0.000 0.879 417 D CB 0.281 41.107 40.800 0.044 0.000 0.921 417 D HN 0.605 8.764 8.370 -0.351 0.000 0.510 418 D N -2.241 118.019 120.400 -0.234 0.000 2.249 418 D HA -0.042 4.537 4.640 -0.102 0.000 0.205 418 D C 0.240 176.435 176.300 -0.174 0.000 0.962 418 D CA 1.171 55.080 54.000 -0.152 0.000 0.860 418 D CB 0.651 41.382 40.800 -0.116 0.000 0.955 418 D HN 0.003 8.173 8.370 -0.263 0.042 0.505 419 S N -2.397 113.137 115.700 -0.276 0.000 2.603 419 S HA 0.160 4.535 4.470 -0.159 0.000 0.232 419 S C 1.132 175.550 174.600 -0.304 0.000 1.016 419 S CA -0.044 58.016 58.200 -0.234 0.000 0.976 419 S CB 1.587 64.665 63.200 -0.203 0.000 0.921 419 S HN -0.743 7.339 8.310 -0.381 0.000 0.516 420 G N 2.716 111.220 108.800 -0.494 0.000 2.371 420 G HA2 -0.418 3.101 3.960 -0.736 0.000 0.299 420 G HA3 -0.418 3.454 3.960 -0.148 0.000 0.299 420 G C -1.319 173.238 174.900 -0.570 0.000 1.014 420 G CA 0.701 45.494 45.100 -0.511 0.000 1.097 420 G HN -0.336 7.616 8.290 -0.564 0.000 0.512 421 S N -1.477 113.587 115.700 -1.059 0.000 2.547 421 S HA 0.169 4.585 4.470 -0.090 0.000 0.270 421 S C -2.286 172.036 174.600 -0.463 0.000 1.150 421 S CA -1.624 56.314 58.200 -0.436 0.000 0.850 421 S CB 1.748 64.831 63.200 -0.195 0.000 1.118 421 S HN -0.617 6.797 8.310 -1.494 0.000 0.461 422 Y N 4.689 125.053 120.300 0.107 0.000 2.404 422 Y HA 0.312 5.148 4.550 0.175 -0.181 0.344 422 Y C 0.617 176.563 175.900 0.076 0.000 0.995 422 Y CA 0.758 58.955 58.100 0.162 0.000 1.201 422 Y CB 0.561 39.161 38.460 0.234 0.000 1.151 422 Y HN 0.317 8.839 8.280 0.403 0.000 0.517 423 T N 3.906 118.528 114.554 0.113 0.000 2.648 423 T HA 0.276 4.733 4.350 0.179 0.000 0.304 423 T C -2.662 172.048 174.700 0.018 0.000 1.312 423 T CA -1.908 60.255 62.100 0.106 0.000 1.023 423 T CB 1.158 70.069 68.868 0.070 0.000 1.612 423 T HN 0.720 8.989 8.240 0.049 0.000 0.487 424 L N -2.045 119.128 121.223 -0.083 0.000 2.309 424 L HA 0.235 4.436 4.340 -0.231 0.000 0.261 424 L C -1.738 174.864 176.870 -0.447 0.000 1.021 424 L CA -1.214 53.401 54.840 -0.376 0.000 0.823 424 L CB 3.302 44.927 42.059 -0.724 0.000 1.366 424 L HN -0.079 8.170 8.230 0.032 0.000 0.423 425 N N 0.466 118.942 118.700 -0.373 0.000 2.439 425 N HA -0.033 4.632 4.740 -0.125 0.000 0.243 425 N C -0.378 174.972 175.510 -0.267 0.000 1.088 425 N CA -0.214 52.704 53.050 -0.220 0.000 0.940 425 N CB -0.957 37.457 38.487 -0.123 0.000 1.180 425 N HN 0.287 8.473 8.380 -0.324 0.000 0.505 426 F N 3.449 123.387 119.950 -0.020 0.000 2.727 426 F HA 0.061 4.747 4.527 -0.015 -0.168 0.302 426 F C 0.032 175.817 175.800 -0.025 0.000 1.097 426 F CA -0.237 57.750 58.000 -0.022 0.000 1.330 426 F CB 0.872 39.852 39.000 -0.034 0.000 1.084 426 F HN 0.024 8.424 8.300 0.167 0.000 0.578 427 Q N -1.674 118.185 119.800 0.099 0.000 2.487 427 Q HA -0.321 4.082 4.340 0.028 -0.046 0.279 427 Q C -0.018 176.014 176.000 0.053 0.000 1.228 427 Q CA 0.876 56.710 55.803 0.051 0.000 0.873 427 Q CB -2.795 25.962 28.738 0.033 0.000 1.260 427 Q HN 0.096 8.608 8.270 0.069 -0.200 0.471 428 G N -6.094 102.745 108.800 0.066 0.000 2.184 428 G HA2 -0.324 3.650 3.960 0.023 0.000 0.264 428 G HA3 -0.324 3.646 3.960 0.018 0.000 0.264 428 G C 0.442 175.351 174.900 0.016 0.000 0.975 428 G CA 0.247 45.366 45.100 0.031 0.000 0.642 428 G HN 0.419 8.752 8.290 0.089 0.010 0.536 429 R N -1.573 118.952 120.500 0.042 0.000 2.276 429 R HA 0.052 4.389 4.340 -0.004 0.000 0.196 429 R C -0.860 175.394 176.300 -0.077 0.000 0.961 429 R CA -0.182 55.922 56.100 0.007 0.000 1.024 429 R CB 1.020 31.349 30.300 0.048 0.000 0.940 429 R HN -0.243 7.926 8.270 0.091 0.155 0.480 430 V N -1.777 118.062 119.914 -0.124 0.000 2.569 430 V HA 0.213 4.154 4.120 -0.297 0.000 0.301 430 V C -0.633 175.323 176.094 -0.231 0.000 1.044 430 V CA -0.742 61.368 62.300 -0.317 0.000 0.874 430 V CB 2.262 33.595 31.823 -0.816 0.000 1.002 430 V HN -0.619 7.498 8.190 -0.048 0.044 0.424 431 T N 2.617 117.049 114.554 -0.203 0.000 3.040 431 T HA 0.182 4.469 4.350 -0.105 0.000 0.266 431 T C 0.389 175.008 174.700 -0.134 0.000 1.005 431 T CA -0.793 61.225 62.100 -0.136 0.000 0.906 431 T CB 1.250 70.053 68.868 -0.108 0.000 1.082 431 T HN 0.353 8.458 8.240 -0.226 0.000 0.531 432 Q N 1.168 120.863 119.800 -0.175 0.000 2.372 432 Q HA 0.230 4.507 4.340 -0.106 0.000 0.273 432 Q C -1.809 174.108 176.000 -0.138 0.000 1.078 432 Q CA -1.455 54.265 55.803 -0.139 0.000 0.806 432 Q CB 3.190 31.840 28.738 -0.146 0.000 1.332 432 Q HN -0.760 7.376 8.270 -0.222 0.000 0.435 433 A N 1.873 124.643 122.820 -0.082 0.000 2.477 433 A HA -0.073 4.213 4.320 -0.057 0.000 0.246 433 A C -0.700 176.857 177.584 -0.046 0.000 1.078 433 A CA 0.751 52.757 52.037 -0.051 0.000 0.770 433 A CB 0.077 19.069 19.000 -0.012 0.000 1.011 433 A HN 0.179 8.290 8.150 -0.065 0.000 0.494 434 S N 0.021 115.702 115.700 -0.032 0.000 2.556 434 S HA 0.109 4.583 4.470 0.006 0.000 0.280 434 S C 0.825 175.434 174.600 0.016 0.000 1.141 434 S CA -0.718 57.476 58.200 -0.011 0.000 0.883 434 S CB 1.244 64.427 63.200 -0.030 0.000 1.103 434 S HN -0.298 7.998 8.310 -0.024 0.000 0.453 435 V N 2.509 122.442 119.914 0.031 0.000 3.241 435 V HA -0.103 4.058 4.120 0.068 0.000 0.269 435 V C -0.304 175.833 176.094 0.071 0.000 1.151 435 V CA 1.785 64.115 62.300 0.050 0.000 1.158 435 V CB -0.260 31.583 31.823 0.033 0.000 0.764 435 V HN 0.581 8.787 8.190 0.027 0.000 0.508 436 K N -1.923 118.498 120.400 0.035 0.000 2.393 436 K HA -0.012 4.394 4.320 0.143 0.000 0.193 436 K C -0.358 176.308 176.600 0.110 0.000 1.026 436 K CA 0.138 56.467 56.287 0.069 0.000 1.064 436 K CB 0.316 32.749 32.500 -0.112 0.000 0.833 436 K HN -0.532 7.658 8.250 0.007 0.064 0.521 437 N N 0.500 119.210 118.700 0.018 0.000 2.452 437 N HA -0.073 4.697 4.740 -0.284 -0.200 0.266 437 N C -0.580 175.086 175.510 0.259 0.000 1.175 437 N CA 0.604 53.609 53.050 -0.075 0.000 0.945 437 N CB 0.074 38.454 38.487 -0.178 0.000 1.063 437 N HN -0.866 7.479 8.380 0.019 0.047 0.472 438 F N -1.155 118.966 119.950 0.284 0.000 2.668 438 F HA 0.416 5.126 4.527 0.304 0.000 0.309 438 F C -2.840 173.157 175.800 0.328 0.000 1.117 438 F CA -1.986 56.194 58.000 0.299 0.000 0.951 438 F CB 1.552 40.664 39.000 0.188 0.000 1.323 438 F HN 0.348 8.573 8.300 -0.124 0.000 0.451 439 Q N -0.470 119.636 119.800 0.510 0.000 2.340 439 Q HA 0.762 5.521 4.340 0.380 -0.190 0.268 439 Q C -1.144 175.040 176.000 0.307 0.000 1.031 439 Q CA -1.493 54.520 55.803 0.350 0.000 0.804 439 Q CB 3.944 32.759 28.738 0.128 0.000 1.286 439 Q HN 0.445 8.972 8.270 0.428 0.000 0.448 440 I N 3.766 124.501 120.570 0.276 0.000 2.354 440 I HA 0.462 4.855 4.170 0.088 -0.170 0.292 440 I C -1.188 175.003 176.117 0.124 0.000 0.989 440 I CA -2.420 58.963 61.300 0.138 0.000 1.188 440 I CB 0.195 38.247 38.000 0.087 0.000 1.342 440 I HN 0.650 9.041 8.210 0.302 0.000 0.457 441 V N -1.577 118.402 119.914 0.107 0.000 3.130 441 V HA 0.619 4.854 4.120 0.192 0.000 0.310 441 V C -1.883 174.297 176.094 0.142 0.000 1.158 441 V CA -3.519 58.872 62.300 0.151 0.000 1.029 441 V CB 4.007 35.916 31.823 0.143 0.000 1.057 441 V HN 0.532 8.773 8.190 0.085 0.000 0.436 442 H N 2.456 121.584 119.070 0.097 0.000 2.511 442 H HA 0.240 4.830 4.556 0.056 0.000 0.346 442 H C 1.046 176.422 175.328 0.081 0.000 1.128 442 H CA -0.011 56.078 56.048 0.069 0.000 1.342 442 H CB 2.886 32.671 29.762 0.039 0.000 1.470 442 H HN 0.380 8.853 8.280 0.321 0.000 0.546 443 A N 6.869 129.566 122.820 -0.205 0.000 1.986 443 A HA -0.252 4.080 4.320 0.020 0.000 0.220 443 A C 0.815 178.494 177.584 0.157 0.000 1.171 443 A CA 2.546 54.577 52.037 -0.010 0.000 0.640 443 A CB -0.253 18.699 19.000 -0.080 0.000 0.811 443 A HN 0.608 8.384 8.150 -0.624 0.000 0.451 444 D N -3.721 116.927 120.400 0.414 0.000 2.347 444 D HA -0.031 4.709 4.640 0.168 0.000 0.215 444 D C -0.120 176.267 176.300 0.144 0.000 0.976 444 D CA 1.597 55.744 54.000 0.244 0.000 0.884 444 D CB 0.503 41.415 40.800 0.187 0.000 0.915 444 D HN -0.464 8.441 8.370 0.935 0.026 0.526 445 D N -2.383 118.117 120.400 0.168 0.000 2.337 445 D HA 0.371 5.073 4.640 0.103 0.000 0.238 445 D C -1.722 174.670 176.300 0.152 0.000 1.331 445 D CA -2.125 51.953 54.000 0.130 0.000 0.967 445 D CB 1.612 42.475 40.800 0.105 0.000 1.382 445 D HN -0.581 7.886 8.370 0.223 0.037 0.549 446 P HA 0.120 4.606 4.420 0.110 0.000 0.242 446 P C -0.622 176.734 177.300 0.095 0.000 1.197 446 P CA 0.983 64.143 63.100 0.100 0.000 0.765 446 P CB 0.489 32.230 31.700 0.069 0.000 0.936 447 D N -1.963 118.502 120.400 0.110 0.000 2.379 447 D HA 0.160 4.834 4.640 0.058 0.000 0.208 447 D C -1.706 174.670 176.300 0.126 0.000 1.065 447 D CA 0.016 54.070 54.000 0.090 0.000 0.848 447 D CB 1.619 42.461 40.800 0.070 0.000 0.949 447 D HN -0.130 8.550 8.370 0.121 -0.238 0.509 448 Y N 2.336 122.664 120.300 0.047 0.000 2.477 448 Y HA -0.046 4.531 4.550 0.046 0.000 0.349 448 Y C -1.578 174.361 175.900 0.065 0.000 0.977 448 Y CA 0.148 58.280 58.100 0.053 0.000 1.214 448 Y CB 0.199 38.694 38.460 0.058 0.000 1.124 448 Y HN -0.881 7.653 8.280 0.292 -0.080 0.521 449 I N 8.035 128.483 120.570 -0.204 0.000 2.294 449 I HA -0.067 4.117 4.170 0.024 0.000 0.295 449 I C -0.415 175.626 176.117 -0.128 0.000 1.098 449 I CA -1.914 59.337 61.300 -0.081 0.000 1.277 449 I CB -1.886 36.085 38.000 -0.048 0.000 1.434 449 I HN 0.343 8.376 8.210 -0.296 0.000 0.498 450 V N 6.385 126.325 119.914 0.043 0.000 2.427 450 V HA -0.346 3.820 4.120 0.077 0.000 0.248 450 V C -0.623 175.541 176.094 0.117 0.000 1.051 450 V CA 2.795 65.159 62.300 0.107 0.000 1.048 450 V CB 0.697 32.633 31.823 0.188 0.000 0.666 450 V HN 0.077 8.342 8.190 0.125 0.000 0.456 451 L N -4.239 117.072 121.223 0.147 0.000 2.526 451 L HA 0.611 5.253 4.340 0.201 -0.182 0.263 451 L C -3.142 173.869 176.870 0.236 0.000 0.943 451 L CA -1.061 53.902 54.840 0.205 0.000 0.859 451 L CB 3.929 46.127 42.059 0.230 0.000 1.313 451 L HN -0.889 7.432 8.230 0.150 0.000 0.406 452 Q N 6.263 126.174 119.800 0.185 0.000 2.340 452 Q HA 0.776 5.405 4.340 0.182 -0.180 0.268 452 Q C -2.354 173.693 176.000 0.079 0.000 1.031 452 Q CA -1.831 54.066 55.803 0.156 0.000 0.804 452 Q CB 4.160 33.004 28.738 0.176 0.000 1.286 452 Q HN 0.483 8.860 8.270 0.179 0.000 0.448 453 F N 7.134 126.838 119.950 -0.410 0.000 2.578 453 F HA 1.021 5.605 4.527 -0.259 -0.212 0.311 453 F C -2.103 173.441 175.800 -0.426 0.000 1.094 453 F CA -2.473 55.218 58.000 -0.515 0.000 0.923 453 F CB 4.555 42.943 39.000 -1.019 0.000 1.230 453 F HN 0.295 8.444 8.300 -0.251 0.000 0.450 454 G N 3.073 111.368 108.800 -0.842 0.000 2.523 454 G HA2 0.283 3.942 3.960 -0.728 0.000 0.291 454 G HA3 0.283 3.828 3.960 -0.691 0.000 0.291 454 G C -3.327 171.280 174.900 -0.488 0.000 1.450 454 G CA 0.461 45.129 45.100 -0.720 0.000 0.790 454 G HN 0.085 7.872 8.290 -0.837 0.000 0.496 455 R N 0.642 120.917 120.500 -0.374 0.000 2.340 455 R HA 0.199 4.144 4.340 -0.659 0.000 0.300 455 R C 0.200 176.262 176.300 -0.397 0.000 1.069 455 R CA -0.412 55.424 56.100 -0.440 0.000 0.984 455 R CB 1.337 31.436 30.300 -0.335 0.000 1.003 455 R HN -0.052 8.246 8.270 -0.377 -0.254 0.459 456 V N -1.206 118.456 119.914 -0.420 0.000 3.604 456 V HA 0.731 4.712 4.120 -0.231 0.000 0.277 456 V C -1.229 174.716 176.094 -0.249 0.000 1.399 456 V CA -1.281 60.858 62.300 -0.268 0.000 1.034 456 V CB 1.885 33.598 31.823 -0.184 0.000 0.824 456 V HN 0.120 7.982 8.190 -0.546 0.000 0.439 457 A N -0.518 122.096 122.820 -0.344 0.000 2.467 457 A HA 0.168 4.373 4.320 -0.191 0.000 0.301 457 A C -1.394 176.022 177.584 -0.280 0.000 1.126 457 A CA -0.008 51.882 52.037 -0.246 0.000 0.632 457 A CB 1.504 20.403 19.000 -0.168 0.000 1.331 457 A HN -0.659 7.190 8.150 -0.501 0.000 0.482 458 E N -0.495 119.614 120.200 -0.153 0.000 2.118 458 E HA -0.344 3.956 4.350 -0.085 0.000 0.195 458 E C -0.034 176.526 176.600 -0.067 0.000 0.992 458 E CA 2.877 59.223 56.400 -0.090 0.000 0.804 458 E CB -0.045 29.637 29.700 -0.031 0.000 0.741 458 E HN 0.371 8.661 8.360 -0.116 0.000 0.458 459 D N -4.697 115.658 120.400 -0.074 0.000 2.673 459 D HA 0.116 4.877 4.640 0.201 0.000 0.278 459 D C -2.313 174.033 176.300 0.076 0.000 1.393 459 D CA -0.644 53.403 54.000 0.078 0.000 0.805 459 D CB 0.116 40.984 40.800 0.112 0.000 1.110 459 D HN 0.002 8.304 8.370 -0.095 0.012 0.476 460 A N -1.939 120.717 122.820 -0.274 0.000 2.449 460 A HA 0.809 5.395 4.320 0.170 -0.164 0.302 460 A C -2.412 174.815 177.584 -0.595 0.000 1.048 460 A CA -1.000 50.943 52.037 -0.156 0.000 0.708 460 A CB 3.501 22.461 19.000 -0.068 0.000 1.274 460 A HN -0.885 6.972 8.150 -0.489 0.000 0.410 461 F N -1.427 118.564 119.950 0.067 0.000 2.626 461 F HA 0.833 5.377 4.527 -0.201 -0.137 0.311 461 F C -0.573 175.225 175.800 -0.003 0.000 1.088 461 F CA -1.338 56.613 58.000 -0.082 0.000 0.949 461 F CB 5.161 44.073 39.000 -0.146 0.000 1.322 461 F HN 0.597 9.110 8.300 0.356 0.000 0.461 462 T N -0.955 113.644 114.554 0.075 0.000 2.895 462 T HA 0.554 5.154 4.350 0.181 -0.141 0.283 462 T C -1.583 173.256 174.700 0.232 0.000 1.014 462 T CA -1.876 60.301 62.100 0.128 0.000 1.037 462 T CB 2.078 70.969 68.868 0.037 0.000 1.006 462 T HN 0.671 8.870 8.240 -0.067 0.000 0.468 463 L N 3.564 124.967 121.223 0.298 0.000 2.491 463 L HA 0.762 5.548 4.340 0.384 -0.216 0.267 463 L C -2.626 174.409 176.870 0.275 0.000 0.971 463 L CA -0.407 54.650 54.840 0.362 0.000 0.857 463 L CB 3.651 45.962 42.059 0.420 0.000 1.226 463 L HN 0.095 8.480 8.230 0.258 0.000 0.408 464 D N 7.865 128.400 120.400 0.225 0.000 2.502 464 D HA 0.790 5.713 4.640 0.137 -0.201 0.249 464 D C -1.026 175.388 176.300 0.191 0.000 1.092 464 D CA -1.243 52.849 54.000 0.155 0.000 0.839 464 D CB 3.206 44.055 40.800 0.081 0.000 1.264 464 D HN 0.161 8.658 8.370 0.212 0.000 0.511 465 Y N -0.548 119.784 120.300 0.053 0.000 2.524 465 Y HA 0.870 5.595 4.550 0.031 -0.156 0.344 465 Y C -2.290 173.620 175.900 0.017 0.000 1.012 465 Y CA -2.622 55.498 58.100 0.033 0.000 1.068 465 Y CB 3.508 41.986 38.460 0.030 0.000 1.249 465 Y HN 0.318 8.545 8.280 -0.088 0.000 0.468 466 R N -1.477 119.104 120.500 0.135 0.000 2.888 466 R HA 0.481 4.826 4.340 0.009 0.000 0.264 466 R C -0.911 175.536 176.300 0.245 0.000 1.045 466 R CA -2.551 53.597 56.100 0.080 0.000 0.962 466 R CB 4.711 34.955 30.300 -0.093 0.000 1.210 466 R HN 0.175 8.567 8.270 0.204 0.000 0.479 467 Y N 2.306 122.710 120.300 0.173 0.000 2.811 467 Y HA -0.116 4.521 4.550 0.145 0.000 0.334 467 Y C -0.778 175.265 175.900 0.238 0.000 1.247 467 Y CA 0.166 58.373 58.100 0.179 0.000 1.526 467 Y CB 0.902 39.446 38.460 0.141 0.000 1.284 467 Y HN 0.425 8.929 8.280 0.373 0.000 0.586 468 P HA 0.081 3.168 4.420 -2.221 0.000 0.261 468 P C -1.444 175.620 177.300 -0.394 0.000 1.268 468 P CA -0.377 62.086 63.100 -1.062 0.000 0.833 468 P CB 0.618 31.804 31.700 -0.856 0.000 1.231 469 L N -1.027 120.125 121.223 -0.119 0.000 2.452 469 L HA 0.124 4.578 4.340 -0.149 -0.203 0.267 469 L C 0.384 177.227 176.870 -0.045 0.000 1.188 469 L CA -0.241 54.549 54.840 -0.084 0.000 0.821 469 L CB 0.622 42.657 42.059 -0.040 0.000 1.102 469 L HN -0.556 7.655 8.230 -0.031 0.000 0.470 470 C N -3.457 115.719 119.300 -0.207 0.000 2.354 470 C HA 0.647 5.117 4.460 -0.153 -0.102 0.381 470 C C 0.813 175.390 174.990 -0.689 0.000 1.240 470 C CA -3.101 55.737 59.018 -0.300 0.000 2.089 470 C CB 3.621 31.230 27.740 -0.218 0.000 2.234 470 C HN 0.268 8.650 8.230 -0.218 -0.283 0.544 471 A N 0.666 123.089 122.820 -0.663 0.000 1.933 471 A HA -0.235 3.352 4.320 -1.221 0.000 0.218 471 A C 1.730 179.102 177.584 -0.352 0.000 1.175 471 A CA 2.984 54.618 52.037 -0.672 0.000 0.628 471 A CB -0.567 18.319 19.000 -0.191 0.000 0.814 471 A HN 0.795 8.682 8.150 -0.438 0.000 0.444 472 L N -1.800 119.282 121.223 -0.234 0.000 2.017 472 L HA -0.366 3.949 4.340 -0.041 0.000 0.208 472 L C 1.772 178.566 176.870 -0.127 0.000 1.073 472 L CA 3.078 57.849 54.840 -0.115 0.000 0.745 472 L CB -0.393 41.606 42.059 -0.099 0.000 0.894 472 L HN -0.241 7.848 8.230 -0.234 0.000 0.432 473 Q N -1.599 118.081 119.800 -0.199 0.000 2.050 473 Q HA -0.460 3.772 4.340 -0.180 0.000 0.202 473 Q C 2.238 178.111 176.000 -0.212 0.000 0.980 473 Q CA 3.417 59.099 55.803 -0.201 0.000 0.840 473 Q CB -0.304 28.311 28.738 -0.206 0.000 0.898 473 Q HN -0.661 7.474 8.270 -0.226 0.000 0.424 474 A N -0.203 122.453 122.820 -0.274 0.000 1.877 474 A HA -0.269 3.957 4.320 -0.156 0.000 0.216 474 A C 1.875 179.382 177.584 -0.128 0.000 1.186 474 A CA 3.011 54.921 52.037 -0.212 0.000 0.620 474 A CB -0.748 18.046 19.000 -0.344 0.000 0.822 474 A HN -0.407 7.513 8.150 -0.382 0.000 0.443 475 F N -0.146 119.644 119.950 -0.266 0.000 2.102 475 F HA -0.451 3.941 4.527 -0.227 0.000 0.298 475 F C 1.163 176.787 175.800 -0.293 0.000 1.105 475 F CA 2.225 60.081 58.000 -0.240 0.000 1.239 475 F CB -0.053 38.832 39.000 -0.191 0.000 0.991 475 F HN -0.108 8.194 8.300 0.004 0.000 0.474 476 A N -0.363 122.275 122.820 -0.302 0.000 1.902 476 A HA -0.332 3.626 4.320 -0.603 0.000 0.217 476 A C 2.107 179.406 177.584 -0.474 0.000 1.181 476 A CA 3.120 54.895 52.037 -0.437 0.000 0.623 476 A CB -0.832 18.018 19.000 -0.250 0.000 0.818 476 A HN -0.289 7.775 8.150 -0.143 0.000 0.443 477 I N -1.541 118.811 120.570 -0.363 0.000 2.179 477 I HA -0.579 3.359 4.170 -0.386 0.000 0.242 477 I C 1.775 177.659 176.117 -0.388 0.000 1.088 477 I CA 4.077 65.167 61.300 -0.351 0.000 1.357 477 I CB -0.163 37.687 38.000 -0.249 0.000 1.051 477 I HN -0.295 7.736 8.210 -0.298 0.000 0.409 478 A N 0.069 122.621 122.820 -0.447 0.000 1.902 478 A HA -0.330 3.597 4.320 -0.655 0.000 0.217 478 A C 2.067 179.245 177.584 -0.676 0.000 1.181 478 A CA 3.333 54.924 52.037 -0.743 0.000 0.623 478 A CB -0.787 17.537 19.000 -1.127 0.000 0.818 478 A HN -0.323 7.581 8.150 -0.409 0.000 0.443 479 L N -2.779 117.987 121.223 -0.762 0.000 2.127 479 L HA -0.382 3.563 4.340 -0.658 0.000 0.211 479 L C 2.564 179.005 176.870 -0.714 0.000 1.089 479 L CA 2.721 57.052 54.840 -0.848 0.000 0.757 479 L CB -0.609 40.654 42.059 -1.326 0.000 0.899 479 L HN 0.092 7.817 8.230 -0.841 0.000 0.434 480 S N -1.163 114.079 115.700 -0.763 0.000 2.442 480 S HA -0.309 3.448 4.470 -1.189 0.000 0.236 480 S C 1.378 175.613 174.600 -0.609 0.000 1.007 480 S CA 3.083 60.697 58.200 -0.976 0.000 0.965 480 S CB -0.568 61.923 63.200 -1.182 0.000 0.773 480 S HN -0.258 7.604 8.310 -0.724 0.014 0.504 481 S N 1.119 116.581 115.700 -0.396 0.000 2.527 481 S HA -0.094 4.142 4.470 -0.389 0.000 0.222 481 S C 0.188 174.558 174.600 -0.383 0.000 0.985 481 S CA 1.166 59.167 58.200 -0.333 0.000 0.921 481 S CB 0.244 63.376 63.200 -0.114 0.000 0.772 481 S HN -0.444 7.468 8.310 -0.401 0.158 0.529 482 F N 1.634 121.432 119.950 -0.252 0.000 2.378 482 F HA -0.296 4.199 4.527 -0.054 0.000 0.319 482 F C -1.335 174.438 175.800 -0.044 0.000 1.155 482 F CA 2.054 59.987 58.000 -0.111 0.000 1.157 482 F CB 0.859 39.801 39.000 -0.098 0.000 1.252 482 F HN -0.676 7.430 8.300 -0.091 0.139 0.550 483 D N 0.000 120.535 120.400 0.224 0.000 6.856 483 D HA 0.000 4.758 4.640 0.197 0.000 0.175 483 D CA 0.000 54.091 54.000 0.152 0.000 0.868 483 D CB 0.000 40.842 40.800 0.071 0.000 0.688 483 D HN 0.000 nan 8.370 nan 0.000 0.683